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 2gq2_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKXXP DATA SEQUENCE KTATNAGYLR HIXDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPXX XSRVVVPPGX EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE XXXXXXXXXX XXKQARQAAR AVXPNATETR IVVTGNYRAW RHFIAXRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.599 176.600 -0.001 0.000 1.382 3 E CA 0.000 56.401 56.400 0.001 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 T N -0.580 113.975 114.554 0.002 0.000 2.859 4 T HA 0.822 5.169 4.350 -0.006 0.000 0.281 4 T C -0.263 174.436 174.700 -0.001 0.000 1.005 4 T CA -0.302 61.798 62.100 -0.001 0.000 1.025 4 T CB 1.917 70.786 68.868 0.001 0.000 0.977 4 T HN 0.152 nan 8.240 nan 0.000 0.458 5 A N 4.821 127.637 122.820 -0.006 0.000 2.304 5 A HA 0.764 5.081 4.320 -0.006 0.000 0.314 5 A C -2.492 175.082 177.584 -0.016 0.000 1.187 5 A CA -1.855 50.177 52.037 -0.009 0.000 0.810 5 A CB 0.555 19.548 19.000 -0.011 0.000 1.183 5 A HN 0.772 nan 8.150 nan 0.000 0.487 6 P HA 0.279 nan 4.420 nan 0.000 0.277 6 P C -0.321 176.959 177.300 -0.033 0.000 1.240 6 P CA -0.469 62.619 63.100 -0.021 0.000 0.798 6 P CB 0.841 32.532 31.700 -0.015 0.000 0.979 7 L N 2.693 123.894 121.223 -0.037 0.000 2.462 7 L HA 0.210 4.547 4.340 -0.006 0.000 0.272 7 L C 0.373 177.211 176.870 -0.054 0.000 1.166 7 L CA 0.526 55.335 54.840 -0.052 0.000 0.880 7 L CB -0.338 41.691 42.059 -0.051 0.000 1.142 7 L HN 0.405 nan 8.230 nan 0.000 0.473 8 R N 3.804 124.262 120.500 -0.071 0.000 2.532 8 R HA 0.694 5.030 4.340 -0.006 0.000 0.297 8 R C -1.912 174.342 176.300 -0.076 0.000 0.984 8 R CA -0.669 55.395 56.100 -0.060 0.000 0.884 8 R CB 1.664 31.938 30.300 -0.042 0.000 1.182 8 R HN 0.526 nan 8.270 nan 0.000 0.442 9 V N 5.246 125.128 119.914 -0.053 0.000 2.357 9 V HA 0.348 4.465 4.120 -0.006 0.000 0.284 9 V C -0.641 175.504 176.094 0.085 0.000 1.018 9 V CA -0.601 61.675 62.300 -0.039 0.000 0.841 9 V CB 1.572 33.288 31.823 -0.178 0.000 0.991 9 V HN 0.771 nan 8.190 nan 0.000 0.437 10 Q N 4.436 124.350 119.800 0.190 0.000 2.341 10 Q HA 0.521 4.857 4.340 -0.006 0.000 0.268 10 Q C -0.703 175.458 176.000 0.269 0.000 1.013 10 Q CA -0.669 55.262 55.803 0.213 0.000 0.798 10 Q CB 2.950 31.805 28.738 0.195 0.000 1.253 10 Q HN 0.668 nan 8.270 nan 0.000 0.457 11 L N 4.983 126.300 121.223 0.158 0.000 2.418 11 L HA 0.119 4.456 4.340 -0.006 0.000 0.274 11 L C 0.633 177.442 176.870 -0.102 0.000 1.135 11 L CA 0.325 55.066 54.840 -0.165 0.000 0.870 11 L CB 0.306 42.223 42.059 -0.236 0.000 1.154 11 L HN 0.800 nan 8.230 nan 0.000 0.462 12 I N 1.941 122.433 120.570 -0.131 0.000 4.288 12 I HA 0.565 4.732 4.170 -0.006 0.000 0.331 12 I C 0.317 176.394 176.117 -0.067 0.000 1.322 12 I CA -0.149 61.119 61.300 -0.054 0.000 1.149 12 I CB 0.533 38.532 38.000 -0.002 0.000 1.112 12 I HN 0.518 nan 8.210 nan 0.000 0.403 13 A N 2.037 124.792 122.820 -0.108 0.000 2.547 13 A HA 0.768 5.085 4.320 -0.006 0.000 0.297 13 A C -0.767 176.768 177.584 -0.081 0.000 1.056 13 A CA -0.589 51.407 52.037 -0.068 0.000 0.688 13 A CB 1.613 20.594 19.000 -0.033 0.000 1.282 13 A HN 0.361 nan 8.150 nan 0.000 0.400 14 K N -0.263 120.118 120.400 -0.032 0.000 2.305 14 K HA 0.766 5.082 4.320 -0.006 0.000 0.268 14 K C -0.975 175.641 176.600 0.027 0.000 1.034 14 K CA -0.763 55.526 56.287 0.003 0.000 0.879 14 K CB 0.984 33.495 32.500 0.017 0.000 1.506 14 K HN 0.390 nan 8.250 nan 0.000 0.425 15 T N 1.328 115.913 114.554 0.051 0.000 2.817 15 T HA 0.089 4.436 4.350 -0.006 0.000 0.293 15 T C -0.909 173.847 174.700 0.092 0.000 0.964 15 T CA -0.090 62.048 62.100 0.063 0.000 1.085 15 T CB 0.689 69.596 68.868 0.065 0.000 0.921 15 T HN 0.516 nan 8.240 nan 0.000 0.502 16 D N 2.437 122.885 120.400 0.080 0.000 2.396 16 D HA 0.228 4.865 4.640 -0.006 0.000 0.225 16 D C -1.001 175.374 176.300 0.124 0.000 1.121 16 D CA -0.720 53.330 54.000 0.084 0.000 0.853 16 D CB 0.067 40.886 40.800 0.032 0.000 1.043 16 D HN 0.302 nan 8.370 nan 0.000 0.500 17 F N 4.451 124.405 119.950 0.006 0.000 2.408 17 F HA 0.466 4.990 4.527 -0.004 0.000 0.344 17 F C -1.142 174.645 175.800 -0.023 0.000 1.112 17 F CA -0.954 57.041 58.000 -0.008 0.000 1.096 17 F CB 0.738 39.760 39.000 0.037 0.000 1.129 17 F HN 0.271 nan 8.300 nan 0.000 0.486 18 L N 7.243 127.920 121.223 -0.909 0.000 2.384 18 L HA 0.514 4.851 4.340 -0.006 0.000 0.261 18 L C 0.072 176.315 176.870 -1.045 0.000 1.024 18 L CA -0.837 53.550 54.840 -0.755 0.000 0.899 18 L CB 1.028 42.859 42.059 -0.380 0.000 1.243 18 L HN 0.808 nan 8.230 nan 0.000 0.449 19 A N 4.380 126.557 122.820 -1.071 0.000 2.566 19 A HA 0.366 4.682 4.320 -0.006 0.000 0.245 19 A C -1.978 175.419 177.584 -0.312 0.000 1.056 19 A CA -0.606 51.100 52.037 -0.553 0.000 0.757 19 A CB -0.636 18.380 19.000 0.025 0.000 0.979 19 A HN 0.428 nan 8.150 nan 0.000 0.508 20 P HA 0.211 nan 4.420 nan 0.000 0.276 20 P C -2.222 175.027 177.300 -0.084 0.000 1.243 20 P CA -1.314 61.685 63.100 -0.169 0.000 0.768 20 P CB 0.557 32.168 31.700 -0.149 0.000 0.856 21 P HA -0.154 nan 4.420 nan 0.000 0.216 21 P C 0.650 177.919 177.300 -0.053 0.000 1.150 21 P CA 1.431 64.497 63.100 -0.056 0.000 0.843 21 P CB 0.033 31.699 31.700 -0.057 0.000 0.787 22 D N -1.286 119.075 120.400 -0.064 0.000 2.378 22 D HA 0.002 4.639 4.640 -0.006 0.000 0.227 22 D C 0.172 176.403 176.300 -0.115 0.000 1.012 22 D CA 0.511 54.470 54.000 -0.068 0.000 0.905 22 D CB -0.085 40.683 40.800 -0.054 0.000 0.895 22 D HN 0.069 nan 8.370 nan 0.000 0.532 23 V N 2.786 122.604 119.914 -0.161 0.000 2.370 23 V HA 0.214 4.331 4.120 -0.006 0.000 0.283 23 V C -2.058 173.910 176.094 -0.211 0.000 1.023 23 V CA -1.489 60.589 62.300 -0.370 0.000 0.857 23 V CB 1.942 33.381 31.823 -0.641 0.000 0.985 23 V HN -0.071 nan 8.190 nan 0.000 0.443 24 P HA 0.148 nan 4.420 nan 0.000 0.237 24 P C -0.917 176.507 177.300 0.207 0.000 1.788 24 P CA 0.101 63.220 63.100 0.032 0.000 1.061 24 P CB -0.276 31.464 31.700 0.066 0.000 1.967 25 W N 2.695 123.979 121.300 -0.027 0.000 3.425 25 W HA 0.480 5.136 4.660 -0.007 0.000 0.318 25 W C -1.399 175.171 176.519 0.085 0.000 1.201 25 W CA -0.182 57.212 57.345 0.082 0.000 1.212 25 W CB 1.681 31.257 29.460 0.192 0.000 1.355 25 W HN 0.116 nan 8.180 nan 0.000 0.515 26 T N 1.624 115.739 114.554 -0.732 0.000 2.883 26 T HA 0.828 5.175 4.350 -0.006 0.000 0.296 26 T C -1.065 172.921 174.700 -1.190 0.000 1.117 26 T CA -0.696 60.837 62.100 -0.945 0.000 1.006 26 T CB 1.973 70.608 68.868 -0.389 0.000 1.191 26 T HN 0.557 nan 8.240 nan 0.000 0.508 27 T N 0.078 114.120 114.554 -0.852 0.000 2.843 27 T HA 0.426 4.772 4.350 -0.006 0.000 0.302 27 T C -1.105 173.480 174.700 -0.192 0.000 1.232 27 T CA -0.570 61.269 62.100 -0.434 0.000 1.009 27 T CB 1.444 70.168 68.868 -0.241 0.000 1.254 27 T HN 0.826 nan 8.240 nan 0.000 0.504 28 D N 1.388 121.740 120.400 -0.080 0.000 3.008 28 D HA 0.477 5.114 4.640 -0.006 0.000 0.242 28 D C 0.052 176.357 176.300 0.009 0.000 1.222 28 D CA -0.326 53.657 54.000 -0.029 0.000 0.883 28 D CB -0.443 40.353 40.800 -0.007 0.000 1.110 28 D HN 0.655 nan 8.370 nan 0.000 0.455 29 A N -0.337 122.490 122.820 0.012 0.000 2.599 29 A HA 0.574 4.891 4.320 -0.006 0.000 0.290 29 A C -1.511 176.119 177.584 0.076 0.000 1.101 29 A CA -0.837 51.234 52.037 0.055 0.000 0.674 29 A CB 2.084 21.135 19.000 0.085 0.000 1.277 29 A HN 0.088 nan 8.150 nan 0.000 0.419 30 D N -1.407 119.054 120.400 0.103 0.000 2.585 30 D HA 0.686 5.322 4.640 -0.006 0.000 0.254 30 D C 0.867 177.260 176.300 0.155 0.000 1.067 30 D CA 1.001 55.092 54.000 0.152 0.000 1.090 30 D CB 1.958 42.836 40.800 0.129 0.000 1.408 30 D HN 1.692 nan 8.370 nan 0.000 0.554 31 G N -0.159 108.769 108.800 0.214 0.000 2.547 31 G HA2 -0.259 3.698 3.960 -0.006 0.000 0.271 31 G HA3 -0.259 3.698 3.960 -0.006 0.000 0.271 31 G C 1.004 175.993 174.900 0.149 0.000 1.209 31 G CA 0.837 46.053 45.100 0.192 0.000 0.959 31 G HN 0.765 nan 8.290 nan 0.000 0.563 32 G N 0.665 109.572 108.800 0.179 0.000 2.433 32 G HA2 0.083 4.040 3.960 -0.006 0.000 0.216 32 G HA3 0.083 4.040 3.960 -0.006 0.000 0.216 32 G C 0.183 175.219 174.900 0.227 0.000 1.186 32 G CA 2.284 47.490 45.100 0.176 0.000 0.779 32 G HN 0.699 nan 8.290 nan 0.000 0.543 33 P HA -0.033 nan 4.420 nan 0.000 0.216 33 P C 2.126 179.503 177.300 0.128 0.000 1.150 33 P CA 1.875 65.125 63.100 0.250 0.000 0.837 33 P CB -0.116 31.706 31.700 0.204 0.000 0.786 34 A N -0.566 122.263 122.820 0.015 0.000 1.898 34 A HA -0.171 4.146 4.320 -0.006 0.000 0.216 34 A C 2.118 179.415 177.584 -0.479 0.000 1.181 34 A CA 1.442 53.401 52.037 -0.129 0.000 0.620 34 A CB -1.650 17.246 19.000 -0.174 0.000 0.819 34 A HN 0.170 nan 8.150 nan 0.000 0.442 35 L N 0.055 120.880 121.223 -0.664 0.000 2.046 35 L HA -0.109 4.228 4.340 -0.006 0.000 0.208 35 L C 2.347 179.164 176.870 -0.088 0.000 1.077 35 L CA 1.965 56.508 54.840 -0.495 0.000 0.747 35 L CB -0.622 41.355 42.059 -0.137 0.000 0.896 35 L HN 0.143 nan 8.230 nan 0.000 0.432 36 V N 0.141 120.077 119.914 0.037 0.000 2.287 36 V HA -0.339 3.778 4.120 -0.006 0.000 0.248 36 V C 2.628 178.816 176.094 0.158 0.000 1.053 36 V CA 2.126 64.520 62.300 0.157 0.000 1.027 36 V CB -0.777 31.196 31.823 0.249 0.000 0.646 36 V HN 0.677 nan 8.190 nan 0.000 0.447 37 E N -0.325 119.960 120.200 0.142 0.000 2.077 37 E HA -0.274 4.073 4.350 -0.006 0.000 0.193 37 E C 2.128 178.603 176.600 -0.208 0.000 0.989 37 E CA 1.622 58.063 56.400 0.068 0.000 0.800 37 E CB -0.289 29.491 29.700 0.134 0.000 0.746 37 E HN 0.543 nan 8.360 nan 0.000 0.452 38 F N 1.251 120.961 119.950 -0.399 0.000 2.069 38 F HA -0.220 4.303 4.527 -0.007 0.000 0.298 38 F C 2.176 177.821 175.800 -0.259 0.000 1.113 38 F CA 2.018 59.688 58.000 -0.550 0.000 1.214 38 F CB -0.541 38.199 39.000 -0.433 0.000 0.978 38 F HN 0.136 nan 8.300 nan 0.000 0.474 39 A N 0.126 122.953 122.820 0.012 0.000 1.902 39 A HA -0.059 4.258 4.320 -0.006 0.000 0.217 39 A C 2.456 179.960 177.584 -0.133 0.000 1.181 39 A CA 1.673 53.664 52.037 -0.077 0.000 0.623 39 A CB -1.813 17.092 19.000 -0.160 0.000 0.818 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 G N -0.750 108.024 108.800 -0.043 0.000 2.402 40 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.216 40 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.216 40 G C 1.758 176.599 174.900 -0.098 0.000 1.162 40 G CA 0.768 45.887 45.100 0.032 0.000 0.777 40 G HN 0.541 nan 8.290 nan 0.000 0.539 41 R N 0.388 120.670 120.500 -0.364 0.000 2.115 41 R HA 0.098 4.435 4.340 -0.006 0.000 0.226 41 R C 2.978 178.682 176.300 -0.993 0.000 1.100 41 R CA 0.826 56.516 56.100 -0.683 0.000 0.980 41 R CB -0.287 29.435 30.300 -0.963 0.000 0.875 41 R HN 0.347 nan 8.270 nan 0.000 0.445 42 A N 0.927 123.240 122.820 -0.844 0.000 1.940 42 A HA -0.198 4.119 4.320 -0.006 0.000 0.219 42 A C 2.376 179.682 177.584 -0.463 0.000 1.176 42 A CA 1.525 53.190 52.037 -0.621 0.000 0.631 42 A CB -0.804 18.018 19.000 -0.296 0.000 0.814 42 A HN 0.458 nan 8.150 nan 0.000 0.446 43 C N -2.525 116.509 119.300 -0.443 0.000 2.411 43 C HA -0.109 4.348 4.460 -0.006 0.000 0.279 43 C C 2.006 176.552 174.990 -0.739 0.000 1.288 43 C CA 0.948 59.624 59.018 -0.571 0.000 1.764 43 C CB -1.641 25.679 27.740 -0.700 0.000 1.974 43 C HN 0.724 nan 8.230 nan 0.000 0.498 44 Y N -1.071 119.031 120.300 -0.330 0.000 2.500 44 Y HA 0.182 4.728 4.550 -0.006 0.000 0.246 44 Y C 1.013 176.676 175.900 -0.395 0.000 1.146 44 Y CA -0.148 57.780 58.100 -0.287 0.000 1.230 44 Y CB -0.291 38.039 38.460 -0.217 0.000 1.214 44 Y HN 0.152 nan 8.280 nan 0.000 0.526 45 Q N 0.230 119.692 119.800 -0.563 0.000 2.468 45 Q HA -0.181 4.156 4.340 -0.006 0.000 0.289 45 Q C 0.365 175.802 176.000 -0.938 0.000 1.299 45 Q CA 1.054 56.300 55.803 -0.927 0.000 0.838 45 Q CB -2.327 26.214 28.738 -0.328 0.000 1.195 45 Q HN 0.556 nan 8.270 nan 0.000 0.456 46 S N -2.708 112.488 115.700 -0.841 0.000 2.699 46 S HA 0.175 4.641 4.470 -0.006 0.000 0.251 46 S C 0.948 175.365 174.600 -0.304 0.000 1.179 46 S CA -0.624 57.328 58.200 -0.413 0.000 1.200 46 S CB -0.641 62.417 63.200 -0.238 0.000 0.848 46 S HN 0.442 nan 8.310 nan 0.000 0.472 47 W N 1.883 123.154 121.300 -0.048 0.000 2.342 47 W HA -0.155 4.501 4.660 -0.006 0.000 0.297 47 W C 2.555 179.163 176.519 0.147 0.000 1.213 47 W CA 0.791 58.158 57.345 0.037 0.000 1.251 47 W CB -0.425 29.064 29.460 0.048 0.000 1.136 47 W HN 0.636 nan 8.180 nan 0.000 0.526 48 S N -0.033 115.832 115.700 0.275 0.000 2.603 48 S HA 0.142 4.609 4.470 -0.006 0.000 0.220 48 S C 0.427 175.100 174.600 0.123 0.000 0.967 48 S CA 0.226 58.537 58.200 0.185 0.000 0.920 48 S CB -0.429 62.848 63.200 0.129 0.000 0.773 48 S HN 0.279 nan 8.310 nan 0.000 0.529 53 K N 1.098 121.471 120.400 -0.045 0.000 2.404 53 K HA 0.170 4.487 4.320 -0.006 0.000 0.194 53 K C 0.636 177.203 176.600 -0.054 0.000 1.023 53 K CA 1.382 57.639 56.287 -0.051 0.000 1.094 53 K CB 0.425 32.880 32.500 -0.075 0.000 0.841 53 K HN 0.370 nan 8.250 nan 0.000 0.523 54 T N -3.415 111.119 114.554 -0.035 0.000 3.442 54 T HA 0.363 4.710 4.350 -0.006 0.000 0.295 54 T C 0.965 175.761 174.700 0.159 0.000 1.007 54 T CA -0.415 61.710 62.100 0.042 0.000 0.962 54 T CB 0.869 69.708 68.868 -0.049 0.000 1.187 54 T HN 0.024 nan 8.240 nan 0.000 0.490 55 A N 1.621 124.497 122.820 0.093 0.000 2.251 55 A HA 0.388 4.704 4.320 -0.006 0.000 0.209 55 A C 1.444 179.081 177.584 0.088 0.000 1.187 55 A CA 0.479 52.569 52.037 0.089 0.000 0.823 55 A CB -0.508 18.522 19.000 0.051 0.000 0.846 55 A HN 0.718 nan 8.150 nan 0.000 0.486 56 T N -3.866 110.748 114.554 0.100 0.000 2.912 56 T HA 0.235 4.581 4.350 -0.006 0.000 0.280 56 T C 0.951 175.743 174.700 0.154 0.000 0.989 56 T CA -0.217 61.940 62.100 0.095 0.000 0.995 56 T CB 1.146 70.059 68.868 0.074 0.000 1.077 56 T HN 0.232 nan 8.240 nan 0.000 0.531 57 N N 0.366 119.149 118.700 0.138 0.000 2.135 57 N HA -0.138 4.598 4.740 -0.006 0.000 0.186 57 N C 2.110 177.739 175.510 0.198 0.000 1.027 57 N CA 1.203 54.365 53.050 0.186 0.000 0.849 57 N CB -0.413 38.161 38.487 0.146 0.000 1.002 57 N HN 0.766 nan 8.380 nan 0.000 0.425 58 A N 0.527 123.430 122.820 0.138 0.000 1.933 58 A HA 0.008 4.325 4.320 -0.006 0.000 0.218 58 A C 2.298 179.949 177.584 0.112 0.000 1.175 58 A CA 1.823 53.928 52.037 0.114 0.000 0.628 58 A CB -1.228 17.823 19.000 0.084 0.000 0.814 58 A HN 0.498 nan 8.150 nan 0.000 0.444 59 G N -1.859 107.011 108.800 0.117 0.000 2.402 59 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.216 59 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.216 59 G C 1.548 176.527 174.900 0.131 0.000 1.162 59 G CA 1.205 46.367 45.100 0.103 0.000 0.777 59 G HN 0.552 nan 8.290 nan 0.000 0.539 60 Y N 1.168 121.515 120.300 0.078 0.000 2.145 60 Y HA -0.027 4.520 4.550 -0.006 0.000 0.286 60 Y C 2.640 178.609 175.900 0.114 0.000 1.145 60 Y CA 1.360 59.518 58.100 0.096 0.000 1.148 60 Y CB -0.165 38.359 38.460 0.107 0.000 0.981 60 Y HN 0.091 nan 8.280 nan 0.000 0.507 61 L N -0.446 120.883 121.223 0.178 0.000 2.046 61 L HA -0.231 4.106 4.340 -0.006 0.000 0.208 61 L C 2.945 179.813 176.870 -0.003 0.000 1.077 61 L CA 1.519 56.414 54.840 0.092 0.000 0.747 61 L CB -1.140 41.001 42.059 0.136 0.000 0.896 61 L HN 0.210 nan 8.230 nan 0.000 0.432 62 R N -0.517 119.993 120.500 0.017 0.000 2.081 62 R HA -0.229 4.108 4.340 -0.006 0.000 0.235 62 R C 2.109 178.377 176.300 -0.053 0.000 1.131 62 R CA 1.882 57.977 56.100 -0.010 0.000 0.960 62 R CB -2.029 28.281 30.300 0.018 0.000 0.856 62 R HN 0.533 nan 8.270 nan 0.000 0.436 63 H N 0.055 119.034 119.070 -0.151 0.000 2.353 63 H HA 0.082 4.635 4.556 -0.006 0.000 0.300 63 H C 0.831 176.012 175.328 -0.246 0.000 1.090 63 H CA 1.204 57.133 56.048 -0.198 0.000 1.327 63 H CB -0.204 29.420 29.762 -0.231 0.000 1.383 63 H HN 0.422 nan 8.280 nan 0.000 0.508 67 V N 0.781 120.394 119.914 -0.500 0.000 3.649 67 V HA 0.415 4.531 4.120 -0.006 0.000 0.275 67 V C 1.289 177.037 176.094 -0.576 0.000 1.281 67 V CA 1.679 63.665 62.300 -0.524 0.000 1.143 67 V CB -0.059 31.377 31.823 -0.646 0.000 0.892 67 V HN 0.545 nan 8.190 nan 0.000 0.441 68 G N 0.334 108.749 108.800 -0.643 0.000 2.147 68 G HA2 -0.254 3.703 3.960 -0.006 0.000 0.244 68 G HA3 -0.254 3.703 3.960 -0.006 0.000 0.244 68 G C 0.223 174.748 174.900 -0.625 0.000 1.005 68 G CA 0.315 45.014 45.100 -0.669 0.000 0.713 68 G HN 0.594 nan 8.290 nan 0.000 0.515 69 H N -0.050 118.690 119.070 -0.550 0.000 3.001 69 H HA 0.306 4.858 4.556 -0.006 0.000 0.248 69 H C 1.422 176.599 175.328 -0.252 0.000 1.663 69 H CA -0.570 55.303 56.048 -0.291 0.000 1.258 69 H CB -0.603 29.034 29.762 -0.209 0.000 1.547 69 H HN 0.437 nan 8.280 nan 0.000 0.557 70 F N 0.517 120.504 119.950 0.062 0.000 2.451 70 F HA -0.175 4.348 4.527 -0.006 0.000 0.299 70 F C 2.607 178.425 175.800 0.029 0.000 1.101 70 F CA 0.862 58.885 58.000 0.038 0.000 1.436 70 F CB -0.106 38.900 39.000 0.011 0.000 1.074 70 F HN 0.299 nan 8.300 nan 0.000 0.553 71 S N -0.739 115.060 115.700 0.164 0.000 2.447 71 S HA -0.133 4.334 4.470 -0.006 0.000 0.233 71 S C 2.079 176.703 174.600 0.040 0.000 1.006 71 S CA 0.989 59.226 58.200 0.062 0.000 0.957 71 S CB -0.977 62.242 63.200 0.031 0.000 0.773 71 S HN 0.238 nan 8.310 nan 0.000 0.507 72 V N 1.742 121.717 119.914 0.102 0.000 2.626 72 V HA 0.020 4.136 4.120 -0.006 0.000 0.252 72 V C 2.040 178.252 176.094 0.196 0.000 1.067 72 V CA 1.424 63.827 62.300 0.170 0.000 1.081 72 V CB -0.608 31.297 31.823 0.137 0.000 0.686 72 V HN 0.640 nan 8.190 nan 0.000 0.468 73 L N -0.433 120.889 121.223 0.165 0.000 2.362 73 L HA -0.085 4.252 4.340 -0.006 0.000 0.219 73 L C 2.262 179.186 176.870 0.089 0.000 1.134 73 L CA 1.146 56.112 54.840 0.210 0.000 0.807 73 L CB -0.646 41.583 42.059 0.283 0.000 0.927 73 L HN 0.395 nan 8.230 nan 0.000 0.447 74 E N -0.718 119.449 120.200 -0.056 0.000 2.409 74 E HA -0.150 4.197 4.350 -0.006 0.000 0.198 74 E C 1.761 178.203 176.600 -0.263 0.000 1.024 74 E CA 0.404 56.690 56.400 -0.189 0.000 0.861 74 E CB 0.020 29.555 29.700 -0.274 0.000 0.788 74 E HN 0.580 nan 8.360 nan 0.000 0.521 75 H N -0.025 119.025 119.070 -0.032 0.000 2.470 75 H HA 0.169 4.721 4.556 -0.006 0.000 0.289 75 H C 0.686 175.951 175.328 -0.106 0.000 1.033 75 H CA 0.747 56.771 56.048 -0.040 0.000 1.331 75 H CB 0.201 29.967 29.762 0.006 0.000 1.414 75 H HN 0.046 nan 8.280 nan 0.000 0.545 76 A N 1.419 124.146 122.820 -0.155 0.000 2.305 76 A HA 0.490 4.806 4.320 -0.006 0.000 0.322 76 A C 0.288 177.608 177.584 -0.439 0.000 1.187 76 A CA -0.207 51.590 52.037 -0.401 0.000 0.825 76 A CB 0.872 19.371 19.000 -0.836 0.000 1.164 76 A HN 0.300 nan 8.150 nan 0.000 0.498 77 S N 0.848 116.422 115.700 -0.210 0.000 2.632 77 S HA 0.824 5.291 4.470 -0.006 0.000 0.289 77 S C -1.080 173.581 174.600 0.102 0.000 1.115 77 S CA -0.580 57.618 58.200 -0.003 0.000 0.889 77 S CB 1.649 64.864 63.200 0.024 0.000 1.116 77 S HN 1.060 nan 8.310 nan 0.000 0.486 78 V N 1.599 121.679 119.914 0.277 0.000 2.841 78 V HA 0.694 4.811 4.120 -0.006 0.000 0.310 78 V C -0.637 175.555 176.094 0.163 0.000 1.090 78 V CA -0.600 61.763 62.300 0.104 0.000 0.930 78 V CB 2.347 34.111 31.823 -0.099 0.000 1.014 78 V HN 1.039 nan 8.190 nan 0.000 0.425 79 S N 3.536 119.183 115.700 -0.088 0.000 2.503 79 S HA 0.828 5.295 4.470 -0.006 0.000 0.301 79 S C -1.076 173.374 174.600 -0.251 0.000 1.087 79 S CA -0.384 57.822 58.200 0.009 0.000 1.042 79 S CB 1.303 64.531 63.200 0.047 0.000 1.043 79 S HN 0.433 nan 8.310 nan 0.000 0.489 80 F N 1.515 121.574 119.950 0.182 0.000 2.522 80 F HA 0.454 4.983 4.527 0.004 0.000 0.324 80 F C -0.456 175.459 175.800 0.192 0.000 1.077 80 F CA -0.964 57.108 58.000 0.119 0.000 0.944 80 F CB 1.064 40.092 39.000 0.046 0.000 1.175 80 F HN 0.548 nan 8.300 nan 0.000 0.468 81 Y N 3.982 124.410 120.300 0.214 0.000 2.335 81 Y HA 0.676 5.224 4.550 -0.004 0.000 0.339 81 Y C -0.933 175.040 175.900 0.122 0.000 0.987 81 Y CA -1.494 56.686 58.100 0.133 0.000 1.140 81 Y CB 0.522 39.027 38.460 0.074 0.000 1.173 81 Y HN 0.413 nan 8.280 nan 0.000 0.486 82 I N 6.491 126.908 120.570 -0.256 0.000 2.406 82 I HA 0.419 4.586 4.170 -0.006 0.000 0.290 82 I C -0.271 175.582 176.117 -0.441 0.000 0.999 82 I CA -0.609 60.532 61.300 -0.264 0.000 1.124 82 I CB 2.026 39.965 38.000 -0.102 0.000 1.289 82 I HN 0.660 nan 8.210 nan 0.000 0.441 83 T N 0.685 115.022 114.554 -0.361 0.000 2.930 83 T HA 0.677 5.024 4.350 -0.006 0.000 0.290 83 T C 0.588 175.201 174.700 -0.145 0.000 1.052 83 T CA -0.281 61.651 62.100 -0.280 0.000 1.017 83 T CB 1.784 70.484 68.868 -0.280 0.000 1.137 83 T HN 1.068 nan 8.240 nan 0.000 0.511 84 G N 0.502 109.243 108.800 -0.098 0.000 2.272 84 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.280 84 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.280 84 G C -0.241 174.625 174.900 -0.055 0.000 1.067 84 G CA 0.277 45.341 45.100 -0.061 0.000 0.902 84 G HN 1.134 nan 8.290 nan 0.000 0.500 85 I N 0.986 121.522 120.570 -0.058 0.000 2.509 85 I HA 0.615 4.781 4.170 -0.006 0.000 0.293 85 I C 0.823 176.922 176.117 -0.030 0.000 1.020 85 I CA -0.495 60.779 61.300 -0.043 0.000 1.088 85 I CB 1.631 39.601 38.000 -0.051 0.000 1.267 85 I HN 0.379 nan 8.210 nan 0.000 0.430 86 S N 6.530 122.218 115.700 -0.019 0.000 2.593 86 S HA 0.298 4.765 4.470 -0.006 0.000 0.269 86 S C 1.137 175.733 174.600 -0.007 0.000 1.334 86 S CA -0.426 57.767 58.200 -0.012 0.000 1.015 86 S CB 1.425 64.620 63.200 -0.009 0.000 0.912 86 S HN 0.796 nan 8.310 nan 0.000 0.541 87 R N 0.966 121.463 120.500 -0.006 0.000 2.091 87 R HA -0.117 4.219 4.340 -0.006 0.000 0.238 87 R C 2.671 178.981 176.300 0.017 0.000 1.136 87 R CA 1.835 57.936 56.100 0.001 0.000 0.959 87 R CB -0.788 29.508 30.300 -0.006 0.000 0.856 87 R HN 0.938 nan 8.270 nan 0.000 0.437 88 S N -0.193 115.513 115.700 0.011 0.000 2.383 88 S HA -0.168 4.298 4.470 -0.006 0.000 0.227 88 S C 2.329 176.964 174.600 0.057 0.000 1.026 88 S CA 1.085 59.303 58.200 0.029 0.000 0.981 88 S CB -0.694 62.509 63.200 0.005 0.000 0.818 88 S HN 0.478 nan 8.310 nan 0.000 0.472 89 C N 2.346 121.665 119.300 0.031 0.000 2.446 89 C HA -0.034 4.423 4.460 -0.006 0.000 0.277 89 C C 2.905 177.910 174.990 0.024 0.000 1.275 89 C CA 1.532 60.569 59.018 0.030 0.000 1.727 89 C CB -1.801 25.948 27.740 0.016 0.000 2.010 89 C HN 0.686 nan 8.230 nan 0.000 0.486 90 T N -0.990 113.567 114.554 0.005 0.000 2.788 90 T HA -0.212 4.134 4.350 -0.006 0.000 0.268 90 T C 1.523 176.189 174.700 -0.056 0.000 1.044 90 T CA 2.099 64.175 62.100 -0.040 0.000 1.139 90 T CB -0.613 68.228 68.868 -0.044 0.000 0.867 90 T HN 0.797 nan 8.240 nan 0.000 0.454 91 H N 1.325 120.350 119.070 -0.075 0.000 2.353 91 H HA -0.030 4.523 4.556 -0.006 0.000 0.300 91 H C 2.190 177.479 175.328 -0.064 0.000 1.090 91 H CA 1.707 57.710 56.048 -0.075 0.000 1.327 91 H CB -0.017 29.715 29.762 -0.049 0.000 1.383 91 H HN 0.472 nan 8.280 nan 0.000 0.508 92 E N -0.373 119.811 120.200 -0.027 0.000 2.047 92 E HA -0.143 4.204 4.350 -0.006 0.000 0.191 92 E C 2.181 178.773 176.600 -0.014 0.000 0.987 92 E CA 0.952 57.332 56.400 -0.033 0.000 0.799 92 E CB -0.154 29.574 29.700 0.046 0.000 0.752 92 E HN 0.322 nan 8.360 nan 0.000 0.449 93 L N 1.841 123.069 121.223 0.007 0.000 2.013 93 L HA -0.173 4.163 4.340 -0.006 0.000 0.212 93 L C 2.182 178.979 176.870 -0.121 0.000 1.073 93 L CA 1.679 56.534 54.840 0.025 0.000 0.753 93 L CB -0.495 41.511 42.059 -0.088 0.000 0.890 93 L HN 0.247 nan 8.230 nan 0.000 0.432 94 I N -4.034 116.311 120.570 -0.375 0.000 3.444 94 I HA -0.002 4.164 4.170 -0.006 0.000 0.287 94 I C 1.890 177.857 176.117 -0.250 0.000 1.302 94 I CA 0.358 61.284 61.300 -0.622 0.000 1.368 94 I CB -0.513 37.023 38.000 -0.774 0.000 1.048 94 I HN 0.058 nan 8.210 nan 0.000 0.487 95 R N 0.905 121.283 120.500 -0.204 0.000 2.193 95 R HA 0.023 4.360 4.340 -0.006 0.000 0.229 95 R C 0.352 176.592 176.300 -0.100 0.000 1.110 95 R CA 0.529 56.521 56.100 -0.181 0.000 0.988 95 R CB -0.896 29.261 30.300 -0.239 0.000 0.871 95 R HN 0.550 nan 8.270 nan 0.000 0.458 96 H N 1.584 120.720 119.070 0.109 0.000 2.955 96 H HA 0.097 4.652 4.556 -0.002 0.000 0.290 96 H C 0.422 175.938 175.328 0.315 0.000 1.047 96 H CA 0.061 56.268 56.048 0.265 0.000 1.484 96 H CB 0.597 30.554 29.762 0.324 0.000 1.501 96 H HN -0.237 nan 8.280 nan 0.000 0.521 97 R N 1.225 121.876 120.500 0.253 0.000 2.707 97 R HA 0.032 4.368 4.340 -0.006 0.000 0.270 97 R C 0.701 177.008 176.300 0.011 0.000 1.083 97 R CA -0.174 55.916 56.100 -0.016 0.000 1.182 97 R CB 0.126 30.241 30.300 -0.308 0.000 1.084 97 R HN 0.788 nan 8.270 nan 0.000 0.528 98 H N -1.615 117.453 119.070 -0.003 0.000 3.109 98 H HA -0.196 4.356 4.556 -0.007 0.000 0.245 98 H C -0.726 174.303 175.328 -0.499 0.000 1.187 98 H CA 0.839 56.760 56.048 -0.212 0.000 1.136 98 H CB -1.828 27.785 29.762 -0.248 0.000 1.243 98 H HN 0.295 nan 8.280 nan 0.000 0.328 99 F N -0.033 119.798 119.950 -0.199 0.000 2.556 99 F HA 0.548 5.070 4.527 -0.008 0.000 0.327 99 F C 0.642 176.087 175.800 -0.592 0.000 1.059 99 F CA -0.587 57.120 58.000 -0.487 0.000 0.953 99 F CB 1.812 40.369 39.000 -0.738 0.000 1.227 99 F HN -0.199 nan 8.300 nan 0.000 0.478 100 S N 0.760 116.219 115.700 -0.402 0.000 2.472 100 S HA 0.656 5.123 4.470 -0.006 0.000 0.303 100 S C -1.619 172.686 174.600 -0.493 0.000 1.099 100 S CA -0.603 57.384 58.200 -0.354 0.000 1.077 100 S CB 0.815 63.936 63.200 -0.132 0.000 1.031 100 S HN 0.370 nan 8.310 nan 0.000 0.487 101 Y N 0.256 120.591 120.300 0.059 0.000 2.462 101 Y HA 0.578 5.123 4.550 -0.009 0.000 0.346 101 Y C 0.231 176.158 175.900 0.045 0.000 0.976 101 Y CA -0.909 57.219 58.100 0.046 0.000 1.044 101 Y CB 1.906 40.376 38.460 0.017 0.000 1.230 101 Y HN 0.472 nan 8.280 nan 0.000 0.455 102 S N 2.322 118.148 115.700 0.209 0.000 2.659 102 S HA 0.349 4.816 4.470 -0.006 0.000 0.312 102 S C -1.079 173.601 174.600 0.132 0.000 1.114 102 S CA -0.820 57.464 58.200 0.140 0.000 1.063 102 S CB 1.202 64.461 63.200 0.098 0.000 0.996 102 S HN 0.645 nan 8.310 nan 0.000 0.478 103 Q N 2.711 122.568 119.800 0.095 0.000 2.309 103 Q HA 0.527 4.864 4.340 -0.006 0.000 0.264 103 Q C -0.714 175.306 176.000 0.034 0.000 1.008 103 Q CA -1.014 54.826 55.803 0.062 0.000 0.853 103 Q CB 0.988 29.746 28.738 0.033 0.000 1.314 103 Q HN 0.597 nan 8.270 nan 0.000 0.448 104 L N 3.183 124.412 121.223 0.010 0.000 2.706 104 L HA -0.051 4.286 4.340 -0.006 0.000 0.282 104 L C -0.174 176.697 176.870 0.001 0.000 1.219 104 L CA 1.126 55.940 54.840 -0.043 0.000 0.935 104 L CB 0.356 42.367 42.059 -0.079 0.000 1.204 104 L HN 0.699 nan 8.230 nan 0.000 0.491 105 S N 3.508 119.216 115.700 0.013 0.000 2.558 105 S HA 0.251 4.718 4.470 -0.006 0.000 0.288 105 S C 1.396 176.051 174.600 0.092 0.000 1.318 105 S CA 0.359 58.594 58.200 0.060 0.000 1.056 105 S CB 1.302 64.549 63.200 0.078 0.000 0.853 105 S HN 0.920 nan 8.310 nan 0.000 0.505 106 Q N 3.416 123.261 119.800 0.074 0.000 2.112 106 Q HA -0.172 4.164 4.340 -0.006 0.000 0.206 106 Q C 2.378 178.435 176.000 0.094 0.000 0.987 106 Q CA 2.554 58.400 55.803 0.073 0.000 0.858 106 Q CB -1.717 27.054 28.738 0.055 0.000 0.905 106 Q HN 1.149 nan 8.270 nan 0.000 0.420 107 R N -0.729 119.833 120.500 0.104 0.000 2.343 107 R HA 0.272 4.608 4.340 -0.006 0.000 0.202 107 R C 0.468 176.852 176.300 0.140 0.000 1.023 107 R CA 0.550 56.714 56.100 0.107 0.000 1.084 107 R CB -1.258 29.096 30.300 0.090 0.000 0.956 107 R HN 0.747 nan 8.270 nan 0.000 0.478 108 Y N 0.294 120.602 120.300 0.014 0.000 2.308 108 Y HA 0.443 4.990 4.550 -0.005 0.000 0.329 108 Y C -0.060 175.825 175.900 -0.025 0.000 1.111 108 Y CA -1.166 56.937 58.100 0.004 0.000 1.179 108 Y CB 2.024 40.489 38.460 0.009 0.000 1.201 108 Y HN 0.084 nan 8.280 nan 0.000 0.483 109 V N 6.179 125.766 119.914 -0.544 0.000 2.509 109 V HA 0.526 4.643 4.120 -0.006 0.000 0.289 109 V C -2.334 173.428 176.094 -0.553 0.000 1.026 109 V CA -1.501 60.544 62.300 -0.425 0.000 0.872 109 V CB 0.412 32.064 31.823 -0.285 0.000 1.017 109 V HN 0.785 nan 8.190 nan 0.000 0.436 115 R N 1.776 122.263 120.500 -0.022 0.000 2.393 115 R HA 0.881 5.218 4.340 -0.006 0.000 0.315 115 R C -0.389 175.904 176.300 -0.011 0.000 0.952 115 R CA -0.189 55.907 56.100 -0.007 0.000 0.842 115 R CB 0.630 30.937 30.300 0.011 0.000 1.163 115 R HN 1.601 nan 8.270 nan 0.000 0.450 116 V N -0.492 119.415 119.914 -0.013 0.000 2.815 116 V HA 0.874 4.991 4.120 -0.006 0.000 0.314 116 V C -0.059 176.027 176.094 -0.013 0.000 1.064 116 V CA -1.127 61.164 62.300 -0.015 0.000 0.952 116 V CB 2.158 33.970 31.823 -0.020 0.000 1.020 116 V HN 0.501 nan 8.190 nan 0.000 0.439 117 V N 3.553 123.459 119.914 -0.014 0.000 2.394 117 V HA 0.371 4.487 4.120 -0.006 0.000 0.282 117 V C 0.232 176.318 176.094 -0.013 0.000 1.031 117 V CA -0.519 61.772 62.300 -0.015 0.000 0.881 117 V CB 1.505 33.317 31.823 -0.018 0.000 0.982 117 V HN 0.773 nan 8.190 nan 0.000 0.451 118 V N 7.696 127.603 119.914 -0.011 0.000 2.455 118 V HA 0.204 4.320 4.120 -0.006 0.000 0.273 118 V C -1.975 174.113 176.094 -0.009 0.000 1.045 118 V CA -1.498 60.797 62.300 -0.008 0.000 0.976 118 V CB 0.813 32.633 31.823 -0.005 0.000 0.993 118 V HN 0.781 nan 8.190 nan 0.000 0.475 119 P HA 0.120 nan 4.420 nan 0.000 0.265 119 P C -1.981 175.314 177.300 -0.008 0.000 1.193 119 P CA -0.943 62.152 63.100 -0.008 0.000 0.765 119 P CB 0.064 31.760 31.700 -0.006 0.000 0.823 120 P HA -0.144 nan 4.420 nan 0.000 0.216 120 P C 0.913 178.208 177.300 -0.009 0.000 1.153 120 P CA 1.543 64.637 63.100 -0.011 0.000 0.858 120 P CB -0.174 31.518 31.700 -0.014 0.000 0.789 124 D N 1.169 121.569 120.400 0.000 0.000 2.325 124 D HA -0.021 4.616 4.640 -0.006 0.000 0.225 124 D C -0.062 176.240 176.300 0.003 0.000 1.096 124 D CA 0.366 54.366 54.000 0.000 0.000 0.844 124 D CB 0.251 41.050 40.800 -0.002 0.000 0.925 124 D HN -0.082 nan 8.370 nan 0.000 0.513 125 D N 0.413 120.817 120.400 0.006 0.000 2.454 125 D HA 0.366 5.003 4.640 -0.006 0.000 0.247 125 D C 0.841 177.151 176.300 0.017 0.000 1.129 125 D CA -0.519 53.486 54.000 0.010 0.000 0.877 125 D CB 1.690 42.495 40.800 0.009 0.000 1.082 125 D HN 0.000 nan 8.370 nan 0.000 0.537 126 A N 3.669 126.499 122.820 0.016 0.000 1.933 126 A HA -0.191 4.126 4.320 -0.006 0.000 0.218 126 A C 1.660 179.271 177.584 0.045 0.000 1.175 126 A CA 1.333 53.383 52.037 0.023 0.000 0.628 126 A CB -0.018 18.986 19.000 0.006 0.000 0.814 126 A HN 0.475 nan 8.150 nan 0.000 0.444 127 D N 0.034 120.457 120.400 0.038 0.000 2.097 127 D HA -0.108 4.529 4.640 -0.006 0.000 0.195 127 D C 1.961 178.309 176.300 0.080 0.000 0.989 127 D CA 1.125 55.162 54.000 0.061 0.000 0.827 127 D CB -0.327 40.496 40.800 0.038 0.000 0.966 127 D HN 0.456 nan 8.370 nan 0.000 0.456 128 L N 0.323 121.574 121.223 0.047 0.000 2.056 128 L HA -0.099 4.238 4.340 -0.006 0.000 0.207 128 L C 2.615 179.505 176.870 0.033 0.000 1.078 128 L CA 0.943 55.802 54.840 0.032 0.000 0.749 128 L CB -0.274 41.795 42.059 0.017 0.000 0.901 128 L HN -0.039 nan 8.230 nan 0.000 0.433 129 R N -0.926 119.599 120.500 0.042 0.000 2.094 129 R HA -0.239 4.098 4.340 -0.006 0.000 0.239 129 R C 2.378 178.714 176.300 0.060 0.000 1.137 129 R CA 1.836 57.961 56.100 0.041 0.000 0.943 129 R CB -0.817 29.509 30.300 0.043 0.000 0.850 129 R HN 0.495 nan 8.270 nan 0.000 0.433 130 H N 0.762 119.829 119.070 -0.003 0.000 2.353 130 H HA -0.095 4.457 4.556 -0.006 0.000 0.300 130 H C 2.108 177.435 175.328 -0.003 0.000 1.090 130 H CA 1.797 57.843 56.048 -0.003 0.000 1.327 130 H CB 0.036 29.796 29.762 -0.002 0.000 1.383 130 H HN 0.138 nan 8.280 nan 0.000 0.508 131 I N 0.405 120.937 120.570 -0.064 0.000 2.179 131 I HA -0.279 3.888 4.170 -0.006 0.000 0.242 131 I C 2.721 178.769 176.117 -0.116 0.000 1.088 131 I CA 0.654 61.886 61.300 -0.114 0.000 1.357 131 I CB -0.281 37.706 38.000 -0.022 0.000 1.051 131 I HN 0.201 nan 8.210 nan 0.000 0.409 132 L N 0.796 121.979 121.223 -0.066 0.000 1.989 132 L HA -0.240 4.096 4.340 -0.006 0.000 0.211 132 L C 2.796 179.623 176.870 -0.072 0.000 1.071 132 L CA 2.719 57.526 54.840 -0.054 0.000 0.749 132 L CB -1.094 40.948 42.059 -0.028 0.000 0.890 132 L HN 0.485 nan 8.230 nan 0.000 0.431 133 T N -4.096 110.409 114.554 -0.080 0.000 2.867 133 T HA -0.122 4.224 4.350 -0.006 0.000 0.268 133 T C 1.748 176.384 174.700 -0.108 0.000 1.057 133 T CA 1.015 63.072 62.100 -0.073 0.000 1.136 133 T CB -0.475 68.370 68.868 -0.038 0.000 0.874 133 T HN 0.334 nan 8.240 nan 0.000 0.466 134 E N 1.776 121.854 120.200 -0.202 0.000 2.077 134 E HA 0.005 4.352 4.350 -0.006 0.000 0.193 134 E C 2.657 179.190 176.600 -0.111 0.000 0.989 134 E CA 1.308 57.590 56.400 -0.196 0.000 0.800 134 E CB -0.789 28.707 29.700 -0.339 0.000 0.746 134 E HN 0.688 nan 8.360 nan 0.000 0.452 135 A N 1.677 124.436 122.820 -0.100 0.000 1.865 135 A HA -0.159 4.157 4.320 -0.006 0.000 0.217 135 A C 2.463 180.020 177.584 -0.045 0.000 1.191 135 A CA 2.429 54.429 52.037 -0.061 0.000 0.623 135 A CB -0.763 18.206 19.000 -0.052 0.000 0.826 135 A HN 0.281 nan 8.150 nan 0.000 0.444 136 A N -0.299 122.493 122.820 -0.047 0.000 1.940 136 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 136 A C 1.759 179.323 177.584 -0.034 0.000 1.176 136 A CA 1.999 54.013 52.037 -0.038 0.000 0.631 136 A CB -0.580 18.397 19.000 -0.039 0.000 0.814 136 A HN 0.493 nan 8.150 nan 0.000 0.446 137 D N -0.060 120.318 120.400 -0.037 0.000 2.117 137 D HA 0.000 4.637 4.640 -0.006 0.000 0.198 137 D C 2.280 178.572 176.300 -0.013 0.000 0.982 137 D CA 1.433 55.418 54.000 -0.025 0.000 0.828 137 D CB -0.447 40.337 40.800 -0.027 0.000 0.967 137 D HN 0.412 nan 8.370 nan 0.000 0.464 138 A N 1.168 123.977 122.820 -0.018 0.000 1.877 138 A HA -0.072 4.245 4.320 -0.006 0.000 0.216 138 A C 2.324 179.913 177.584 0.007 0.000 1.186 138 A CA 2.301 54.333 52.037 -0.007 0.000 0.620 138 A CB -0.777 18.213 19.000 -0.015 0.000 0.822 138 A HN 0.231 nan 8.150 nan 0.000 0.443 139 A N -0.424 122.398 122.820 0.003 0.000 1.902 139 A HA -0.189 4.128 4.320 -0.006 0.000 0.217 139 A C 2.268 179.881 177.584 0.049 0.000 1.181 139 A CA 1.821 53.870 52.037 0.020 0.000 0.623 139 A CB -0.512 18.490 19.000 0.004 0.000 0.818 139 A HN 0.564 nan 8.150 nan 0.000 0.443 140 R N -0.458 120.057 120.500 0.025 0.000 2.073 140 R HA -0.097 4.240 4.340 -0.006 0.000 0.234 140 R C 2.377 178.739 176.300 0.103 0.000 1.134 140 R CA 1.447 57.571 56.100 0.041 0.000 0.952 140 R CB -0.469 29.822 30.300 -0.015 0.000 0.850 140 R HN 0.433 nan 8.270 nan 0.000 0.433 141 A N 0.232 123.087 122.820 0.058 0.000 1.873 141 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 141 A C 2.203 179.824 177.584 0.061 0.000 1.193 141 A CA 2.370 54.439 52.037 0.052 0.000 0.629 141 A CB -1.215 17.801 19.000 0.026 0.000 0.826 141 A HN 0.508 nan 8.150 nan 0.000 0.447 142 T N -1.583 113.006 114.554 0.058 0.000 2.759 142 T HA -0.210 4.137 4.350 -0.006 0.000 0.269 142 T C 1.728 176.469 174.700 0.069 0.000 1.042 142 T CA 1.695 63.824 62.100 0.049 0.000 1.140 142 T CB -0.492 68.400 68.868 0.040 0.000 0.864 142 T HN 0.605 nan 8.240 nan 0.000 0.455 143 Y N 2.240 122.531 120.300 -0.014 0.000 2.097 143 Y HA -0.222 4.325 4.550 -0.005 0.000 0.282 143 Y C 2.623 178.515 175.900 -0.014 0.000 1.152 143 Y CA 1.719 59.811 58.100 -0.014 0.000 1.136 143 Y CB -0.547 37.903 38.460 -0.016 0.000 0.975 143 Y HN 0.112 nan 8.280 nan 0.000 0.498 144 S N 0.044 115.785 115.700 0.068 0.000 2.382 144 S HA -0.223 4.243 4.470 -0.006 0.000 0.228 144 S C 1.914 176.465 174.600 -0.081 0.000 1.027 144 S CA 1.342 59.526 58.200 -0.028 0.000 0.991 144 S CB -0.413 62.834 63.200 0.078 0.000 0.823 144 S HN 0.632 nan 8.310 nan 0.000 0.469 145 E N 1.048 121.222 120.200 -0.044 0.000 2.051 145 E HA -0.143 4.204 4.350 -0.006 0.000 0.192 145 E C 1.975 178.529 176.600 -0.077 0.000 0.991 145 E CA 0.947 57.319 56.400 -0.046 0.000 0.799 145 E CB -0.154 29.533 29.700 -0.021 0.000 0.748 145 E HN 0.420 nan 8.360 nan 0.000 0.449 146 L N 0.428 121.589 121.223 -0.103 0.000 2.017 146 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 146 L C 2.686 179.459 176.870 -0.161 0.000 1.073 146 L CA 0.659 55.428 54.840 -0.118 0.000 0.745 146 L CB -0.415 41.575 42.059 -0.116 0.000 0.894 146 L HN 0.267 nan 8.230 nan 0.000 0.432 147 L N -0.039 121.023 121.223 -0.267 0.000 2.017 147 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 147 L C 2.630 179.408 176.870 -0.154 0.000 1.073 147 L CA 1.993 56.667 54.840 -0.277 0.000 0.745 147 L CB -0.750 41.030 42.059 -0.465 0.000 0.894 147 L HN 0.167 nan 8.230 nan 0.000 0.432 148 A N -0.318 122.429 122.820 -0.123 0.000 1.859 148 A HA -0.295 4.022 4.320 -0.006 0.000 0.217 148 A C 2.339 179.886 177.584 -0.062 0.000 1.198 148 A CA 2.359 54.352 52.037 -0.074 0.000 0.629 148 A CB -0.704 18.264 19.000 -0.054 0.000 0.830 148 A HN 0.509 nan 8.150 nan 0.000 0.446 149 K N -0.727 119.636 120.400 -0.061 0.000 2.152 149 K HA -0.068 4.249 4.320 -0.006 0.000 0.206 149 K C 1.900 178.471 176.600 -0.048 0.000 1.048 149 K CA 1.292 57.550 56.287 -0.047 0.000 0.933 149 K CB -0.355 32.119 32.500 -0.043 0.000 0.721 149 K HN 0.470 nan 8.250 nan 0.000 0.447 150 L N 0.773 121.958 121.223 -0.063 0.000 2.072 150 L HA -0.169 4.168 4.340 -0.006 0.000 0.205 150 L C 2.145 178.988 176.870 -0.046 0.000 1.079 150 L CA 1.291 56.098 54.840 -0.056 0.000 0.752 150 L CB -0.148 41.867 42.059 -0.073 0.000 0.906 150 L HN 0.176 nan 8.230 nan 0.000 0.436 151 E N 0.097 120.266 120.200 -0.051 0.000 2.110 151 E HA -0.101 4.245 4.350 -0.006 0.000 0.193 151 E C 1.154 177.737 176.600 -0.028 0.000 0.988 151 E CA 0.588 56.965 56.400 -0.038 0.000 0.804 151 E CB -0.076 29.600 29.700 -0.039 0.000 0.745 151 E HN 0.498 nan 8.360 nan 0.000 0.458 166 Q N 0.729 120.535 119.800 0.010 0.000 2.084 166 Q HA -0.027 4.310 4.340 -0.006 0.000 0.202 166 Q C 1.935 177.933 176.000 -0.002 0.000 0.978 166 Q CA 1.776 57.583 55.803 0.007 0.000 0.844 166 Q CB -0.014 28.726 28.738 0.002 0.000 0.898 166 Q HN 0.418 nan 8.270 nan 0.000 0.426 167 A N 1.361 124.172 122.820 -0.014 0.000 1.908 167 A HA -0.253 4.064 4.320 -0.006 0.000 0.218 167 A C 2.360 179.913 177.584 -0.052 0.000 1.181 167 A CA 2.136 54.150 52.037 -0.039 0.000 0.627 167 A CB -0.990 17.981 19.000 -0.048 0.000 0.818 167 A HN 0.411 nan 8.150 nan 0.000 0.445 168 R N -1.717 118.771 120.500 -0.020 0.000 2.092 168 R HA -0.019 4.318 4.340 -0.006 0.000 0.231 168 R C 2.535 178.880 176.300 0.075 0.000 1.119 168 R CA 2.432 58.547 56.100 0.025 0.000 0.970 168 R CB -1.900 28.449 30.300 0.082 0.000 0.864 168 R HN 0.878 nan 8.270 nan 0.000 0.440 169 Q N -0.066 119.765 119.800 0.051 0.000 2.124 169 Q HA 0.217 4.554 4.340 -0.006 0.000 0.202 169 Q C 2.700 178.726 176.000 0.044 0.000 0.977 169 Q CA 2.312 58.148 55.803 0.054 0.000 0.850 169 Q CB -0.884 27.876 28.738 0.037 0.000 0.901 169 Q HN 0.945 nan 8.270 nan 0.000 0.429 170 A N 0.685 123.514 122.820 0.015 0.000 1.897 170 A HA 0.320 4.637 4.320 -0.006 0.000 0.215 170 A C 2.740 180.323 177.584 -0.002 0.000 1.181 170 A CA 1.964 54.002 52.037 0.001 0.000 0.620 170 A CB -0.796 18.193 19.000 -0.017 0.000 0.821 170 A HN 1.133 nan 8.150 nan 0.000 0.443 171 A N -0.406 122.389 122.820 -0.042 0.000 1.972 171 A HA -0.160 4.157 4.320 -0.006 0.000 0.219 171 A C 2.173 179.845 177.584 0.145 0.000 1.169 171 A CA 1.542 53.523 52.037 -0.093 0.000 0.635 171 A CB -0.515 18.199 19.000 -0.477 0.000 0.810 171 A HN 0.508 nan 8.150 nan 0.000 0.446 172 R N -0.292 120.355 120.500 0.245 0.000 2.249 172 R HA -0.131 4.206 4.340 -0.006 0.000 0.230 172 R C 2.061 178.437 176.300 0.127 0.000 1.121 172 R CA 0.961 57.211 56.100 0.249 0.000 0.997 172 R CB -0.381 30.019 30.300 0.166 0.000 0.867 172 R HN 0.499 nan 8.270 nan 0.000 0.465 173 A N 0.515 123.388 122.820 0.087 0.000 2.032 173 A HA -0.105 4.211 4.320 -0.006 0.000 0.221 173 A C 1.231 178.840 177.584 0.042 0.000 1.165 173 A CA 1.513 53.578 52.037 0.046 0.000 0.645 173 A CB -0.517 18.498 19.000 0.026 0.000 0.807 173 A HN 0.251 nan 8.150 nan 0.000 0.453 177 N N -0.181 118.504 118.700 -0.024 0.000 2.364 177 N HA -0.030 4.707 4.740 -0.006 0.000 0.183 177 N C 1.457 176.956 175.510 -0.019 0.000 1.022 177 N CA 1.440 54.475 53.050 -0.025 0.000 0.883 177 N CB -0.312 38.159 38.487 -0.026 0.000 0.965 177 N HN 0.550 nan 8.380 nan 0.000 0.438 178 A N 0.038 122.846 122.820 -0.019 0.000 2.167 178 A HA 0.048 4.365 4.320 -0.006 0.000 0.214 178 A C 0.875 178.449 177.584 -0.017 0.000 1.151 178 A CA 0.184 52.211 52.037 -0.017 0.000 0.735 178 A CB -0.514 18.476 19.000 -0.018 0.000 0.802 178 A HN 0.118 nan 8.150 nan 0.000 0.467 179 T N 1.904 116.446 114.554 -0.019 0.000 2.891 179 T HA 0.021 4.367 4.350 -0.006 0.000 0.296 179 T C 0.220 174.913 174.700 -0.010 0.000 1.025 179 T CA 0.238 62.327 62.100 -0.018 0.000 1.149 179 T CB 0.196 69.051 68.868 -0.023 0.000 1.007 179 T HN 0.549 nan 8.240 nan 0.000 0.528 180 E N 1.889 122.086 120.200 -0.006 0.000 2.384 180 E HA 0.155 4.502 4.350 -0.006 0.000 0.266 180 E C 0.110 176.711 176.600 0.002 0.000 1.012 180 E CA -0.015 56.382 56.400 -0.006 0.000 0.901 180 E CB 0.687 30.386 29.700 -0.003 0.000 0.967 180 E HN 0.608 nan 8.360 nan 0.000 0.435 181 T N 3.267 117.813 114.554 -0.014 0.000 2.883 181 T HA 0.620 4.966 4.350 -0.006 0.000 0.284 181 T C -0.996 173.673 174.700 -0.051 0.000 1.041 181 T CA -0.656 61.434 62.100 -0.017 0.000 1.007 181 T CB 0.912 69.775 68.868 -0.010 0.000 1.220 181 T HN 0.509 nan 8.240 nan 0.000 0.552 182 R N 0.910 121.377 120.500 -0.055 0.000 2.673 182 R HA 0.756 5.092 4.340 -0.006 0.000 0.281 182 R C -1.411 174.877 176.300 -0.020 0.000 0.991 182 R CA -0.776 55.265 56.100 -0.099 0.000 0.896 182 R CB 2.168 32.419 30.300 -0.081 0.000 1.201 182 R HN 0.617 nan 8.270 nan 0.000 0.457 183 I N 1.518 122.077 120.570 -0.019 0.000 2.722 183 I HA 0.270 4.436 4.170 -0.006 0.000 0.292 183 I C -1.326 174.911 176.117 0.200 0.000 1.267 183 I CA -0.978 60.381 61.300 0.098 0.000 1.036 183 I CB 2.386 40.425 38.000 0.065 0.000 1.281 183 I HN 0.313 nan 8.210 nan 0.000 0.423 184 V N 7.446 127.520 119.914 0.267 0.000 2.385 184 V HA 0.389 4.506 4.120 -0.006 0.000 0.269 184 V C -0.258 175.982 176.094 0.244 0.000 1.043 184 V CA -0.434 62.034 62.300 0.281 0.000 0.906 184 V CB 1.222 33.175 31.823 0.216 0.000 0.995 184 V HN 0.403 nan 8.190 nan 0.000 0.467 185 V N 4.230 124.311 119.914 0.279 0.000 2.448 185 V HA 0.554 4.671 4.120 -0.006 0.000 0.295 185 V C 0.123 176.403 176.094 0.310 0.000 1.025 185 V CA -0.291 62.151 62.300 0.236 0.000 0.859 185 V CB 2.080 34.046 31.823 0.238 0.000 0.988 185 V HN 0.903 nan 8.190 nan 0.000 0.431 186 T N 3.388 118.032 114.554 0.149 0.000 2.841 186 T HA 0.775 5.122 4.350 -0.006 0.000 0.285 186 T C 0.102 174.856 174.700 0.090 0.000 0.991 186 T CA -0.470 61.749 62.100 0.198 0.000 0.966 186 T CB 1.685 70.601 68.868 0.080 0.000 0.962 186 T HN 1.055 nan 8.240 nan 0.000 0.438 187 G N 2.309 111.191 108.800 0.136 0.000 2.696 187 G HA2 0.564 4.521 3.960 -0.006 0.000 0.295 187 G HA3 0.564 4.521 3.960 -0.006 0.000 0.295 187 G C -0.781 174.080 174.900 -0.065 0.000 1.398 187 G CA -1.069 43.782 45.100 -0.415 0.000 0.920 187 G HN 0.738 nan 8.290 nan 0.000 0.492 188 N N -0.601 117.989 118.700 -0.182 0.000 2.424 188 N HA 0.133 4.870 4.740 -0.006 0.000 0.257 188 N C 0.717 176.406 175.510 0.299 0.000 1.250 188 N CA -0.490 52.570 53.050 0.016 0.000 0.946 188 N CB 0.639 39.068 38.487 -0.097 0.000 1.175 188 N HN 0.382 nan 8.380 nan 0.000 0.477 189 Y N -0.705 119.792 120.300 0.327 0.000 2.207 189 Y HA -0.099 4.452 4.550 0.001 0.000 0.287 189 Y C 2.518 178.618 175.900 0.333 0.000 1.156 189 Y CA 1.143 59.530 58.100 0.478 0.000 1.182 189 Y CB -0.667 37.980 38.460 0.312 0.000 0.979 189 Y HN 0.658 nan 8.280 nan 0.000 0.521 190 R N 0.209 120.895 120.500 0.309 0.000 2.081 190 R HA -0.160 4.177 4.340 -0.006 0.000 0.235 190 R C 2.372 178.750 176.300 0.130 0.000 1.131 190 R CA 1.349 57.554 56.100 0.174 0.000 0.960 190 R CB -0.339 29.998 30.300 0.063 0.000 0.856 190 R HN 0.264 nan 8.270 nan 0.000 0.436 191 A N 0.030 122.830 122.820 -0.034 0.000 1.902 191 A HA -0.174 4.143 4.320 -0.006 0.000 0.217 191 A C 1.904 179.541 177.584 0.090 0.000 1.181 191 A CA 1.261 53.145 52.037 -0.254 0.000 0.623 191 A CB -0.973 17.411 19.000 -1.026 0.000 0.818 191 A HN 0.591 nan 8.150 nan 0.000 0.443 192 W N -0.289 121.226 121.300 0.357 0.000 2.355 192 W HA -0.116 4.541 4.660 -0.004 0.000 0.309 192 W C 2.689 179.531 176.519 0.538 0.000 1.206 192 W CA 1.216 58.901 57.345 0.567 0.000 1.284 192 W CB -0.149 29.651 29.460 0.568 0.000 1.145 192 W HN 0.225 nan 8.180 nan 0.000 0.502 193 R N -0.858 120.082 120.500 0.733 0.000 2.091 193 R HA -0.222 4.115 4.340 -0.006 0.000 0.238 193 R C 1.904 178.484 176.300 0.467 0.000 1.136 193 R CA 1.955 58.391 56.100 0.559 0.000 0.959 193 R CB -0.839 29.693 30.300 0.386 0.000 0.856 193 R HN 0.312 nan 8.270 nan 0.000 0.437 194 H N -0.127 119.122 119.070 0.299 0.000 2.363 194 H HA -0.116 4.439 4.556 -0.000 0.000 0.301 194 H C 1.752 177.240 175.328 0.267 0.000 1.074 194 H CA 1.578 57.767 56.048 0.235 0.000 1.354 194 H CB -0.218 29.652 29.762 0.181 0.000 1.397 194 H HN 0.151 nan 8.280 nan 0.000 0.516 195 F N 0.723 120.772 119.950 0.165 0.000 2.095 195 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 195 F C 2.033 177.807 175.800 -0.044 0.000 1.104 195 F CA 1.849 59.812 58.000 -0.062 0.000 1.232 195 F CB -0.558 38.426 39.000 -0.027 0.000 0.987 195 F HN 0.205 nan 8.300 nan 0.000 0.475 196 I N 0.514 121.069 120.570 -0.024 0.000 2.142 196 I HA -0.221 3.945 4.170 -0.006 0.000 0.240 196 I C 2.044 178.072 176.117 -0.148 0.000 1.078 196 I CA 0.633 61.793 61.300 -0.234 0.000 1.343 196 I CB -1.363 36.422 38.000 -0.360 0.000 1.046 196 I HN 0.238 nan 8.210 nan 0.000 0.405 200 A N 1.531 124.224 122.820 -0.211 0.000 2.507 200 A HA 0.297 4.614 4.320 -0.006 0.000 0.270 200 A C 0.654 178.207 177.584 -0.052 0.000 1.318 200 A CA 0.155 52.116 52.037 -0.126 0.000 0.924 200 A CB -0.055 18.873 19.000 -0.120 0.000 1.061 200 A HN 0.205 nan 8.150 nan 0.000 0.516 201 S N -0.603 115.072 115.700 -0.042 0.000 2.693 201 S HA 0.311 4.778 4.470 -0.006 0.000 0.276 201 S C 0.932 175.510 174.600 -0.038 0.000 1.192 201 S CA 0.081 58.273 58.200 -0.014 0.000 0.994 201 S CB 0.868 64.083 63.200 0.025 0.000 1.012 201 S HN 0.521 nan 8.310 nan 0.000 0.550 202 E N 0.441 120.594 120.200 -0.079 0.000 2.086 202 E HA -0.308 4.039 4.350 -0.006 0.000 0.200 202 E C 1.292 177.795 176.600 -0.161 0.000 1.012 202 E CA 1.875 58.178 56.400 -0.161 0.000 0.812 202 E CB -0.743 28.788 29.700 -0.283 0.000 0.743 202 E HN 0.780 nan 8.360 nan 0.000 0.453 203 H N 0.867 119.927 119.070 -0.016 0.000 2.546 203 H HA 0.277 4.831 4.556 -0.003 0.000 0.277 203 H C 0.571 175.888 175.328 -0.018 0.000 1.004 203 H CA 0.741 56.780 56.048 -0.014 0.000 1.231 203 H CB -0.118 29.638 29.762 -0.011 0.000 1.382 203 H HN 0.264 nan 8.280 nan 0.000 0.580 204 A N 1.597 124.455 122.820 0.064 0.000 2.401 204 A HA 0.063 4.379 4.320 -0.006 0.000 0.259 204 A C 0.001 177.589 177.584 0.006 0.000 1.103 204 A CA -0.446 51.603 52.037 0.021 0.000 0.789 204 A CB 0.047 19.031 19.000 -0.027 0.000 1.035 204 A HN 0.321 nan 8.150 nan 0.000 0.491 205 D N 1.288 121.695 120.400 0.011 0.000 2.601 205 D HA 0.031 4.668 4.640 -0.006 0.000 0.229 205 D C 1.399 177.694 176.300 -0.007 0.000 1.140 205 D CA 0.913 54.916 54.000 0.006 0.000 0.862 205 D CB 0.679 41.488 40.800 0.014 0.000 1.192 205 D HN 0.569 nan 8.370 nan 0.000 0.480 206 V N 1.206 121.115 119.914 -0.008 0.000 2.358 206 V HA -0.127 3.989 4.120 -0.006 0.000 0.246 206 V C 2.021 178.105 176.094 -0.017 0.000 1.047 206 V CA 1.793 64.083 62.300 -0.016 0.000 1.035 206 V CB -0.921 30.893 31.823 -0.014 0.000 0.658 206 V HN 0.737 nan 8.190 nan 0.000 0.452 207 E N 0.239 120.434 120.200 -0.009 0.000 2.051 207 E HA -0.214 4.133 4.350 -0.006 0.000 0.192 207 E C 2.166 178.763 176.600 -0.004 0.000 0.991 207 E CA 1.911 58.306 56.400 -0.008 0.000 0.799 207 E CB -0.190 29.509 29.700 -0.003 0.000 0.748 207 E HN 0.696 nan 8.360 nan 0.000 0.449 208 I N 0.562 121.134 120.570 0.004 0.000 2.394 208 I HA -0.241 3.926 4.170 -0.006 0.000 0.251 208 I C 2.603 178.697 176.117 -0.038 0.000 1.136 208 I CA 0.851 62.161 61.300 0.016 0.000 1.425 208 I CB -0.017 38.007 38.000 0.040 0.000 1.079 208 I HN 0.035 nan 8.210 nan 0.000 0.425 209 R N 0.549 121.016 120.500 -0.055 0.000 2.075 209 R HA -0.201 4.135 4.340 -0.006 0.000 0.232 209 R C 2.545 178.801 176.300 -0.072 0.000 1.126 209 R CA 1.486 57.536 56.100 -0.083 0.000 0.963 209 R CB -0.252 30.010 30.300 -0.062 0.000 0.858 209 R HN 0.271 nan 8.270 nan 0.000 0.435 210 R N 0.324 120.795 120.500 -0.048 0.000 2.096 210 R HA -0.151 4.186 4.340 -0.006 0.000 0.235 210 R C 2.239 178.507 176.300 -0.052 0.000 1.127 210 R CA 1.486 57.558 56.100 -0.047 0.000 0.968 210 R CB -0.324 29.954 30.300 -0.037 0.000 0.861 210 R HN 0.258 nan 8.270 nan 0.000 0.440 211 L N 0.643 121.847 121.223 -0.032 0.000 2.017 211 L HA -0.041 4.296 4.340 -0.006 0.000 0.208 211 L C 2.266 179.132 176.870 -0.006 0.000 1.073 211 L CA 2.188 57.017 54.840 -0.018 0.000 0.745 211 L CB -0.671 41.415 42.059 0.044 0.000 0.894 211 L HN 0.223 nan 8.230 nan 0.000 0.432 212 A N -0.168 122.649 122.820 -0.005 0.000 1.933 212 A HA -0.163 4.153 4.320 -0.006 0.000 0.218 212 A C 2.163 179.681 177.584 -0.110 0.000 1.175 212 A CA 1.939 53.941 52.037 -0.057 0.000 0.628 212 A CB -0.795 17.988 19.000 -0.361 0.000 0.814 212 A HN 0.479 nan 8.150 nan 0.000 0.444 213 I N -0.348 120.154 120.570 -0.113 0.000 2.439 213 I HA -0.135 4.032 4.170 -0.006 0.000 0.251 213 I C 2.386 178.429 176.117 -0.123 0.000 1.139 213 I CA 1.665 62.900 61.300 -0.109 0.000 1.438 213 I CB -1.071 36.884 38.000 -0.076 0.000 1.085 213 I HN 0.395 nan 8.210 nan 0.000 0.427 214 E N 1.103 121.223 120.200 -0.132 0.000 2.046 214 E HA -0.141 4.206 4.350 -0.006 0.000 0.190 214 E C 2.406 178.848 176.600 -0.263 0.000 0.982 214 E CA 1.452 57.755 56.400 -0.162 0.000 0.800 214 E CB -0.310 29.301 29.700 -0.149 0.000 0.756 214 E HN 0.403 nan 8.360 nan 0.000 0.449 215 C N 0.492 119.571 119.300 -0.369 0.000 2.393 215 C HA -0.147 4.310 4.460 -0.006 0.000 0.276 215 C C 2.656 177.384 174.990 -0.437 0.000 1.215 215 C CA 0.987 59.629 59.018 -0.627 0.000 1.743 215 C CB -1.327 26.058 27.740 -0.591 0.000 2.044 215 C HN 0.552 nan 8.230 nan 0.000 0.464 216 L N 1.563 122.603 121.223 -0.304 0.000 1.990 216 L HA -0.188 4.149 4.340 -0.006 0.000 0.213 216 L C 2.688 179.421 176.870 -0.229 0.000 1.072 216 L CA 2.121 56.782 54.840 -0.297 0.000 0.755 216 L CB -0.874 41.038 42.059 -0.246 0.000 0.889 216 L HN 0.282 nan 8.230 nan 0.000 0.432 217 R N -0.981 119.423 120.500 -0.160 0.000 2.096 217 R HA -0.217 4.120 4.340 -0.006 0.000 0.240 217 R C 2.334 178.575 176.300 -0.098 0.000 1.139 217 R CA 2.283 58.324 56.100 -0.098 0.000 0.952 217 R CB -0.266 29.988 30.300 -0.077 0.000 0.854 217 R HN 0.623 nan 8.270 nan 0.000 0.436 218 Q N -0.099 119.631 119.800 -0.116 0.000 2.123 218 Q HA -0.111 4.226 4.340 -0.006 0.000 0.199 218 Q C 2.275 178.204 176.000 -0.119 0.000 0.966 218 Q CA 1.158 56.927 55.803 -0.057 0.000 0.845 218 Q CB 0.036 28.814 28.738 0.067 0.000 0.907 218 Q HN 0.388 nan 8.270 nan 0.000 0.439 219 L N 0.127 121.178 121.223 -0.285 0.000 2.093 219 L HA -0.131 4.205 4.340 -0.006 0.000 0.208 219 L C 2.465 179.107 176.870 -0.379 0.000 1.085 219 L CA 0.917 55.405 54.840 -0.586 0.000 0.755 219 L CB -0.491 40.754 42.059 -1.358 0.000 0.904 219 L HN 0.174 nan 8.230 nan 0.000 0.435 220 A N -0.080 122.621 122.820 -0.198 0.000 1.969 220 A HA -0.110 4.207 4.320 -0.006 0.000 0.218 220 A C 2.512 180.113 177.584 0.027 0.000 1.169 220 A CA 1.536 53.590 52.037 0.028 0.000 0.635 220 A CB -0.554 18.484 19.000 0.063 0.000 0.810 220 A HN 0.391 nan 8.150 nan 0.000 0.445 221 A N -0.055 122.755 122.820 -0.017 0.000 1.873 221 A HA 0.011 4.328 4.320 -0.006 0.000 0.215 221 A C 2.284 179.876 177.584 0.013 0.000 1.186 221 A CA 2.146 54.184 52.037 0.002 0.000 0.616 221 A CB -1.074 17.921 19.000 -0.009 0.000 0.823 221 A HN 1.085 nan 8.150 nan 0.000 0.442 222 V N -4.258 115.652 119.914 -0.005 0.000 2.649 222 V HA 0.498 4.615 4.120 -0.006 0.000 0.248 222 V C 1.234 177.371 176.094 0.071 0.000 1.054 222 V CA 1.054 63.368 62.300 0.024 0.000 1.073 222 V CB -0.583 31.242 31.823 0.003 0.000 0.699 222 V HN 0.839 nan 8.190 nan 0.000 0.463 223 A N 0.938 123.805 122.820 0.079 0.000 3.216 223 A HA 0.655 4.972 4.320 -0.006 0.000 0.321 223 A C -1.322 176.363 177.584 0.168 0.000 1.042 223 A CA -0.845 51.266 52.037 0.123 0.000 0.838 223 A CB 0.356 19.391 19.000 0.057 0.000 1.136 223 A HN 0.325 nan 8.150 nan 0.000 0.483 224 P HA -0.221 nan 4.420 nan 0.000 0.216 224 P C 1.598 178.966 177.300 0.114 0.000 1.150 224 P CA 2.038 65.214 63.100 0.126 0.000 0.837 224 P CB 0.211 31.964 31.700 0.090 0.000 0.786 225 A N -0.425 122.448 122.820 0.089 0.000 2.019 225 A HA -0.090 4.227 4.320 -0.006 0.000 0.219 225 A C 2.303 179.896 177.584 0.016 0.000 1.164 225 A CA 1.713 53.790 52.037 0.067 0.000 0.644 225 A CB -1.391 17.660 19.000 0.086 0.000 0.805 225 A HN 0.134 nan 8.150 nan 0.000 0.449 226 V N -2.722 117.160 119.914 -0.052 0.000 2.825 226 V HA 0.027 4.143 4.120 -0.006 0.000 0.246 226 V C 1.671 177.501 176.094 -0.439 0.000 1.068 226 V CA 1.234 63.342 62.300 -0.321 0.000 1.088 226 V CB -0.652 30.758 31.823 -0.687 0.000 0.733 226 V HN 0.537 nan 8.190 nan 0.000 0.468 227 F N -0.070 119.920 119.950 0.066 0.000 2.706 227 F HA 0.492 5.012 4.527 -0.011 0.000 0.308 227 F C 2.119 178.058 175.800 0.233 0.000 1.095 227 F CA 0.531 58.640 58.000 0.182 0.000 1.244 227 F CB -0.139 38.890 39.000 0.048 0.000 1.063 227 F HN 0.018 nan 8.300 nan 0.000 0.582 228 A N 0.363 123.336 122.820 0.257 0.000 2.216 228 A HA -0.133 4.184 4.320 -0.006 0.000 0.214 228 A C 1.761 179.435 177.584 0.150 0.000 1.160 228 A CA 1.494 53.643 52.037 0.187 0.000 0.725 228 A CB -0.802 18.271 19.000 0.121 0.000 0.784 228 A HN 0.458 nan 8.150 nan 0.000 0.472 229 D N -1.333 119.140 120.400 0.122 0.000 2.363 229 D HA -0.026 4.611 4.640 -0.006 0.000 0.226 229 D C -0.300 175.959 176.300 -0.068 0.000 1.020 229 D CA -0.011 53.989 54.000 -0.000 0.000 0.892 229 D CB -0.235 40.514 40.800 -0.085 0.000 0.900 229 D HN 0.364 nan 8.370 nan 0.000 0.531 230 F N 1.490 121.483 119.950 0.071 0.000 2.411 230 F HA 0.402 4.919 4.527 -0.016 0.000 0.355 230 F C 1.108 176.937 175.800 0.049 0.000 1.117 230 F CA -0.522 57.519 58.000 0.068 0.000 1.139 230 F CB 1.132 40.194 39.000 0.103 0.000 1.120 230 F HN -0.099 nan 8.300 nan 0.000 0.493 231 E N 3.479 123.779 120.200 0.167 0.000 2.146 231 E HA 0.581 4.928 4.350 -0.006 0.000 0.282 231 E C -0.980 175.685 176.600 0.108 0.000 0.989 231 E CA -0.701 55.764 56.400 0.108 0.000 0.799 231 E CB 1.233 30.965 29.700 0.053 0.000 1.088 231 E HN 0.454 nan 8.360 nan 0.000 0.397 232 V N 3.166 123.131 119.914 0.086 0.000 2.432 232 V HA 0.681 4.798 4.120 -0.006 0.000 0.275 232 V C 0.575 176.690 176.094 0.034 0.000 1.043 232 V CA 0.037 62.371 62.300 0.057 0.000 0.925 232 V CB 1.139 32.987 31.823 0.041 0.000 0.985 232 V HN 0.950 nan 8.190 nan 0.000 0.466 233 T N 0.446 115.015 114.554 0.024 0.000 2.893 233 T HA 0.543 4.890 4.350 -0.006 0.000 0.293 233 T C -0.359 174.343 174.700 0.002 0.000 1.027 233 T CA -0.701 61.406 62.100 0.012 0.000 0.988 233 T CB 1.670 70.545 68.868 0.011 0.000 1.043 233 T HN 0.499 nan 8.240 nan 0.000 0.461 234 T N 3.443 117.997 114.554 -0.001 0.000 2.889 234 T HA 0.530 4.877 4.350 -0.006 0.000 0.291 234 T C 0.374 175.068 174.700 -0.010 0.000 0.995 234 T CA -0.735 61.361 62.100 -0.007 0.000 1.092 234 T CB 0.422 69.286 68.868 -0.006 0.000 0.954 234 T HN 0.518 nan 8.240 nan 0.000 0.506 235 L N 1.667 122.882 121.223 -0.015 0.000 2.421 235 L HA 0.468 4.805 4.340 -0.006 0.000 0.263 235 L C 1.882 178.743 176.870 -0.015 0.000 1.122 235 L CA -0.980 53.849 54.840 -0.018 0.000 0.804 235 L CB 0.359 42.403 42.059 -0.026 0.000 1.150 235 L HN 0.806 nan 8.230 nan 0.000 0.457 236 A N 1.008 123.819 122.820 -0.015 0.000 2.024 236 A HA -0.200 4.116 4.320 -0.006 0.000 0.220 236 A C 1.891 179.467 177.584 -0.012 0.000 1.164 236 A CA 2.010 54.039 52.037 -0.012 0.000 0.643 236 A CB -1.298 17.695 19.000 -0.011 0.000 0.806 236 A HN 0.964 nan 8.150 nan 0.000 0.451 237 D N -2.392 117.998 120.400 -0.015 0.000 2.348 237 D HA 0.290 4.927 4.640 -0.006 0.000 0.216 237 D C 1.766 178.058 176.300 -0.014 0.000 0.970 237 D CA 1.559 55.550 54.000 -0.015 0.000 0.889 237 D CB -0.592 40.197 40.800 -0.019 0.000 0.912 237 D HN 1.495 nan 8.370 nan 0.000 0.524 238 G N -0.846 107.946 108.800 -0.014 0.000 2.259 238 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.217 238 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.217 238 G C 0.917 175.807 174.900 -0.015 0.000 1.001 238 G CA 0.725 45.817 45.100 -0.013 0.000 0.627 238 G HN 1.349 nan 8.290 nan 0.000 0.501 239 T N -0.081 114.462 114.554 -0.019 0.000 2.904 239 T HA 0.635 4.982 4.350 -0.006 0.000 0.290 239 T C -0.051 174.636 174.700 -0.022 0.000 1.018 239 T CA -0.153 61.934 62.100 -0.022 0.000 1.075 239 T CB 2.407 71.260 68.868 -0.026 0.000 0.986 239 T HN 0.388 nan 8.240 nan 0.000 0.523 240 E N 0.504 120.690 120.200 -0.024 0.000 2.248 240 E HA 0.601 4.948 4.350 -0.006 0.000 0.272 240 E C -0.916 175.670 176.600 -0.023 0.000 1.008 240 E CA -0.941 55.447 56.400 -0.020 0.000 0.856 240 E CB 1.794 31.482 29.700 -0.019 0.000 1.120 240 E HN 0.374 nan 8.360 nan 0.000 0.397 241 V N 1.200 121.106 119.914 -0.013 0.000 2.876 241 V HA 0.660 4.777 4.120 -0.006 0.000 0.312 241 V C -0.859 175.248 176.094 0.021 0.000 1.085 241 V CA -0.692 61.603 62.300 -0.008 0.000 0.945 241 V CB 1.939 33.754 31.823 -0.014 0.000 1.017 241 V HN 0.784 nan 8.190 nan 0.000 0.428 242 A N 2.548 125.395 122.820 0.045 0.000 2.355 242 A HA 0.927 5.244 4.320 -0.006 0.000 0.317 242 A C -0.373 177.326 177.584 0.191 0.000 1.094 242 A CA -0.471 51.644 52.037 0.131 0.000 0.764 242 A CB 1.694 20.777 19.000 0.138 0.000 1.230 242 A HN 0.738 nan 8.150 nan 0.000 0.448 243 T N 0.930 115.602 114.554 0.197 0.000 2.912 243 T HA 0.627 4.974 4.350 -0.006 0.000 0.299 243 T C -0.670 174.020 174.700 -0.016 0.000 1.052 243 T CA -0.410 61.753 62.100 0.105 0.000 0.996 243 T CB 1.636 70.528 68.868 0.040 0.000 1.070 243 T HN 0.838 nan 8.240 nan 0.000 0.465 244 S N 2.601 118.183 115.700 -0.197 0.000 2.521 244 S HA 0.715 5.181 4.470 -0.006 0.000 0.295 244 S C -2.132 172.340 174.600 -0.214 0.000 1.098 244 S CA -1.249 56.710 58.200 -0.402 0.000 0.999 244 S CB 0.435 63.026 63.200 -1.016 0.000 1.034 244 S HN 0.644 nan 8.310 nan 0.000 0.483 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.047 63.100 -0.089 0.000 0.800 245 P CB 0.000 31.657 31.700 -0.071 0.000 0.726