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 3jzt_1_G DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.319 176.300 0.031 0.000 2.045 34 D CA 0.000 54.023 54.000 0.039 0.000 0.868 34 D CB 0.000 40.825 40.800 0.042 0.000 0.688 35 L N 2.110 123.355 121.223 0.037 0.000 2.296 35 L HA 0.345 4.685 4.340 0.000 0.000 0.193 35 L C 0.425 177.279 176.870 -0.028 0.000 1.123 35 L CA 0.751 55.575 54.840 -0.027 0.000 0.805 35 L CB 0.180 42.161 42.059 -0.130 0.000 1.004 35 L HN 0.449 nan 8.230 nan 0.000 0.478 36 I N 2.646 123.220 120.570 0.005 0.000 2.301 36 I HA 0.215 4.385 4.170 0.000 0.000 0.292 36 I C -0.542 175.743 176.117 0.280 0.000 1.046 36 I CA -0.078 61.272 61.300 0.084 0.000 1.282 36 I CB 0.019 38.049 38.000 0.050 0.000 1.409 36 I HN 0.131 nan 8.210 nan 0.000 0.484 37 L N 8.495 129.840 121.223 0.203 0.000 2.322 37 L HA 0.507 4.847 4.340 0.000 0.000 0.279 37 L C -2.040 174.804 176.870 -0.043 0.000 1.036 37 L CA -1.907 53.009 54.840 0.127 0.000 0.807 37 L CB 1.119 43.206 42.059 0.046 0.000 1.226 37 L HN 0.348 nan 8.230 nan 0.000 0.433 38 P HA -0.039 nan 4.420 nan 0.000 0.268 38 P C 0.094 177.233 177.300 -0.267 0.000 1.205 38 P CA -0.019 62.592 63.100 -0.815 0.000 0.771 38 P CB 0.380 31.558 31.700 -0.869 0.000 0.858 39 F N 1.028 120.903 119.950 -0.126 0.000 2.754 39 F HA 0.366 4.893 4.527 0.000 0.000 0.297 39 F C 0.035 175.884 175.800 0.081 0.000 1.122 39 F CA -0.332 57.669 58.000 0.001 0.000 1.400 39 F CB -0.085 38.949 39.000 0.057 0.000 1.117 39 F HN 0.167 nan 8.300 nan 0.000 0.587 40 Y N 1.154 120.982 120.300 -0.788 0.000 2.581 40 Y HA 0.543 5.093 4.550 0.000 0.000 0.337 40 Y C -1.417 174.247 175.900 -0.395 0.000 1.108 40 Y CA -1.858 55.920 58.100 -0.537 0.000 1.033 40 Y CB 1.473 39.537 38.460 -0.659 0.000 1.318 40 Y HN -0.104 nan 8.280 nan 0.000 0.459 41 K N 2.989 122.828 120.400 -0.936 0.000 2.427 41 K HA 0.892 5.212 4.320 0.000 0.000 0.252 41 K C -1.971 174.281 176.600 -0.580 0.000 0.931 41 K CA -0.782 55.198 56.287 -0.513 0.000 0.793 41 K CB 1.782 34.036 32.500 -0.410 0.000 1.211 41 K HN 0.707 nan 8.250 nan 0.000 0.426 42 A N 3.306 126.033 122.820 -0.155 0.000 2.679 42 A HA 0.649 4.969 4.320 0.000 0.000 0.288 42 A C 0.117 177.730 177.584 0.048 0.000 1.160 42 A CA 0.048 52.061 52.037 -0.040 0.000 0.763 42 A CB 0.418 19.440 19.000 0.037 0.000 1.270 42 A HN 1.040 nan 8.150 nan 0.000 0.417 43 G N 2.157 110.959 108.800 0.005 0.000 2.539 43 G HA2 -0.273 3.687 3.960 0.000 0.000 0.256 43 G HA3 -0.273 3.687 3.960 0.000 0.000 0.256 43 G C 0.594 175.483 174.900 -0.019 0.000 1.233 43 G CA 0.483 45.592 45.100 0.013 0.000 0.936 43 G HN 0.894 nan 8.290 nan 0.000 0.571 44 K N -0.247 120.145 120.400 -0.014 0.000 2.444 44 K HA 0.343 4.663 4.320 0.000 0.000 0.193 44 K C 0.842 177.410 176.600 -0.053 0.000 1.024 44 K CA 0.340 56.608 56.287 -0.031 0.000 1.077 44 K CB 0.467 32.956 32.500 -0.020 0.000 0.833 44 K HN 0.347 nan 8.250 nan 0.000 0.517 45 V N 2.393 122.273 119.914 -0.057 0.000 2.485 45 V HA -0.009 4.112 4.120 0.000 0.000 0.287 45 V C 0.147 176.121 176.094 -0.199 0.000 1.022 45 V CA 0.100 62.307 62.300 -0.154 0.000 1.067 45 V CB 0.818 32.582 31.823 -0.098 0.000 0.967 45 V HN 0.102 nan 8.190 nan 0.000 0.479 46 S N 4.988 120.512 115.700 -0.293 0.000 2.537 46 S HA 0.779 5.249 4.470 0.000 0.000 0.301 46 S C -0.762 173.521 174.600 -0.528 0.000 1.092 46 S CA -0.388 57.632 58.200 -0.300 0.000 1.048 46 S CB 1.295 64.369 63.200 -0.211 0.000 1.053 46 S HN 0.446 nan 8.310 nan 0.000 0.501 47 F N 1.676 121.358 119.950 -0.446 0.000 2.482 47 F HA 0.558 5.085 4.527 0.000 0.000 0.331 47 F C -0.558 174.958 175.800 -0.472 0.000 1.115 47 F CA -0.629 57.126 58.000 -0.409 0.000 0.955 47 F CB 1.148 39.679 39.000 -0.781 0.000 1.136 47 F HN 0.490 nan 8.300 nan 0.000 0.452 48 Y N 1.268 121.728 120.300 0.266 0.000 2.499 48 Y HA 0.426 4.976 4.550 0.000 0.000 0.347 48 Y C -0.324 175.940 175.900 0.607 0.000 0.987 48 Y CA -0.956 57.392 58.100 0.415 0.000 1.044 48 Y CB 2.142 40.739 38.460 0.227 0.000 1.245 48 Y HN 0.483 nan 8.280 nan 0.000 0.461 49 Q N 1.448 121.637 119.800 0.648 0.000 2.301 49 Q HA 0.772 5.112 4.340 0.000 0.000 0.267 49 Q C -0.560 175.628 176.000 0.313 0.000 1.035 49 Q CA -0.507 55.517 55.803 0.368 0.000 0.856 49 Q CB 2.217 31.010 28.738 0.092 0.000 1.337 49 Q HN 0.976 nan 8.270 nan 0.000 0.450 50 G N 2.083 111.067 108.800 0.307 0.000 2.351 50 G HA2 -0.006 3.954 3.960 0.000 0.000 0.353 50 G HA3 -0.006 3.954 3.960 0.000 0.000 0.353 50 G C -1.705 173.365 174.900 0.283 0.000 1.358 50 G CA -0.895 44.348 45.100 0.239 0.000 0.995 50 G HN 0.638 nan 8.290 nan 0.000 0.611 51 D N -0.810 119.684 120.400 0.157 0.000 2.357 51 D HA 0.407 5.048 4.640 0.000 0.000 0.242 51 D C 1.556 177.915 176.300 0.099 0.000 1.153 51 D CA -0.470 53.602 54.000 0.119 0.000 0.918 51 D CB 1.512 42.336 40.800 0.038 0.000 1.181 51 D HN 0.309 nan 8.370 nan 0.000 0.435 52 L N 2.017 123.301 121.223 0.102 0.000 1.973 52 L HA -0.139 4.201 4.340 0.000 0.000 0.208 52 L C 1.674 178.431 176.870 -0.188 0.000 1.073 52 L CA 1.763 56.551 54.840 -0.086 0.000 0.746 52 L CB -0.743 41.289 42.059 -0.044 0.000 0.891 52 L HN 0.508 nan 8.230 nan 0.000 0.433 53 D N -0.835 119.498 120.400 -0.111 0.000 2.149 53 D HA -0.215 4.425 4.640 0.000 0.000 0.194 53 D C 2.028 178.302 176.300 -0.042 0.000 1.001 53 D CA 1.901 55.834 54.000 -0.112 0.000 0.849 53 D CB -1.224 39.662 40.800 0.143 0.000 0.939 53 D HN 0.298 nan 8.370 nan 0.000 0.449 54 V N 0.796 120.737 119.914 0.046 0.000 2.392 54 V HA -0.231 3.889 4.120 0.000 0.000 0.249 54 V C 2.795 178.980 176.094 0.153 0.000 1.059 54 V CA 1.327 63.733 62.300 0.175 0.000 1.051 54 V CB -0.665 31.239 31.823 0.135 0.000 0.658 54 V HN 0.216 nan 8.190 nan 0.000 0.455 55 L N -0.574 120.620 121.223 -0.049 0.000 1.988 55 L HA -0.134 4.206 4.340 0.000 0.000 0.207 55 L C 2.452 179.204 176.870 -0.198 0.000 1.071 55 L CA 1.777 56.521 54.840 -0.161 0.000 0.744 55 L CB -0.611 41.248 42.059 -0.333 0.000 0.893 55 L HN 0.221 nan 8.230 nan 0.000 0.433 56 I N 0.391 120.780 120.570 -0.302 0.000 2.143 56 I HA -0.399 3.771 4.170 0.000 0.000 0.245 56 I C 2.300 178.311 176.117 -0.176 0.000 1.068 56 I CA 2.050 63.168 61.300 -0.303 0.000 1.326 56 I CB -0.631 37.043 38.000 -0.543 0.000 1.028 56 I HN 0.397 nan 8.210 nan 0.000 0.412 57 N N 0.440 119.061 118.700 -0.132 0.000 2.223 57 N HA -0.157 4.583 4.740 0.000 0.000 0.185 57 N C 1.547 176.836 175.510 -0.369 0.000 1.016 57 N CA 1.662 54.577 53.050 -0.224 0.000 0.863 57 N CB -0.045 38.245 38.487 -0.328 0.000 0.983 57 N HN 0.260 nan 8.380 nan 0.000 0.429 58 F N -0.911 118.993 119.950 -0.076 0.000 2.653 58 F HA 0.344 4.871 4.527 0.000 0.000 0.288 58 F C 1.581 177.327 175.800 -0.091 0.000 1.121 58 F CA -0.055 57.908 58.000 -0.062 0.000 1.384 58 F CB 0.140 39.111 39.000 -0.048 0.000 1.115 58 F HN -0.047 nan 8.300 nan 0.000 0.599 59 L N -0.405 120.814 121.223 -0.006 0.000 2.341 59 L HA 0.024 4.365 4.340 0.000 0.000 0.214 59 L C 0.067 176.885 176.870 -0.085 0.000 1.115 59 L CA 0.502 55.278 54.840 -0.107 0.000 0.820 59 L CB -0.439 41.459 42.059 -0.268 0.000 0.944 59 L HN 0.071 nan 8.230 nan 0.000 0.452 60 E N 0.040 120.189 120.200 -0.085 0.000 2.291 60 E HA -0.174 4.176 4.350 0.000 0.000 0.181 60 E C -2.194 174.378 176.600 -0.048 0.000 1.480 60 E CA -0.346 56.017 56.400 -0.061 0.000 0.674 60 E CB -0.804 28.869 29.700 -0.044 0.000 1.108 60 E HN 0.330 nan 8.360 nan 0.000 0.357 61 P HA 0.277 nan 4.420 nan 0.000 0.317 61 P C 0.050 177.348 177.300 -0.005 0.000 1.307 61 P CA -0.104 62.971 63.100 -0.042 0.000 0.749 61 P CB 0.876 32.532 31.700 -0.073 0.000 1.377 62 D N -2.408 117.993 120.400 0.000 0.000 2.123 62 D HA 0.128 4.769 4.640 0.000 0.000 0.323 62 D C -0.550 175.752 176.300 0.004 0.000 1.075 62 D CA 0.655 54.667 54.000 0.020 0.000 0.892 62 D CB 0.690 41.503 40.800 0.023 0.000 1.716 62 D HN -0.006 nan 8.370 nan 0.000 0.531 63 V N 2.502 122.414 119.914 -0.004 0.000 2.443 63 V HA 0.406 4.526 4.120 0.000 0.000 0.293 63 V C -0.771 175.315 176.094 -0.013 0.000 1.021 63 V CA -0.888 61.409 62.300 -0.005 0.000 0.848 63 V CB 2.259 34.082 31.823 0.000 0.000 0.998 63 V HN -0.039 nan 8.190 nan 0.000 0.424 64 L N 6.518 127.728 121.223 -0.021 0.000 2.257 64 L HA 0.566 4.906 4.340 0.000 0.000 0.290 64 L C -0.044 176.820 176.870 -0.010 0.000 1.044 64 L CA 0.028 54.853 54.840 -0.024 0.000 0.810 64 L CB 1.522 43.545 42.059 -0.060 0.000 1.193 64 L HN 0.485 nan 8.230 nan 0.000 0.425 65 V N 5.280 125.209 119.914 0.024 0.000 2.555 65 V HA 0.260 4.380 4.120 0.000 0.000 0.286 65 V C 0.227 176.335 176.094 0.025 0.000 1.044 65 V CA -0.459 61.847 62.300 0.011 0.000 1.026 65 V CB 1.056 32.894 31.823 0.025 0.000 0.981 65 V HN 0.889 nan 8.190 nan 0.000 0.480 66 N N 3.705 122.392 118.700 -0.021 0.000 2.362 66 N HA 0.552 5.292 4.740 0.000 0.000 0.298 66 N C -0.364 175.144 175.510 -0.003 0.000 1.048 66 N CA -0.403 52.644 53.050 -0.006 0.000 0.858 66 N CB 1.832 40.286 38.487 -0.055 0.000 1.218 66 N HN 0.788 nan 8.380 nan 0.000 0.488 67 A N 2.444 125.278 122.820 0.023 0.000 2.437 67 A HA 0.652 4.973 4.320 0.000 0.000 0.303 67 A C -0.121 177.504 177.584 0.068 0.000 1.324 67 A CA -0.372 51.689 52.037 0.040 0.000 0.983 67 A CB -0.893 18.133 19.000 0.043 0.000 1.142 67 A HN 0.796 nan 8.150 nan 0.000 0.541 68 A N 3.502 126.366 122.820 0.074 0.000 2.340 68 A HA 0.660 4.980 4.320 0.000 0.000 0.331 68 A C -0.056 177.586 177.584 0.097 0.000 1.140 68 A CA -0.933 51.144 52.037 0.068 0.000 0.801 68 A CB 0.623 19.667 19.000 0.073 0.000 1.234 68 A HN 0.939 nan 8.150 nan 0.000 0.469 69 N N 1.425 120.134 118.700 0.015 0.000 2.422 69 N HA 0.225 4.965 4.740 0.000 0.000 0.264 69 N C 0.851 176.378 175.510 0.028 0.000 1.063 69 N CA 0.069 53.168 53.050 0.081 0.000 0.959 69 N CB 1.195 39.643 38.487 -0.065 0.000 1.087 69 N HN 0.603 nan 8.380 nan 0.000 0.483 70 G N 1.434 110.281 108.800 0.079 0.000 2.535 70 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 70 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 70 G C 0.501 175.411 174.900 0.016 0.000 1.122 70 G CA 0.694 45.813 45.100 0.032 0.000 0.769 70 G HN 0.781 nan 8.290 nan 0.000 0.549 71 D N -0.385 120.020 120.400 0.008 0.000 2.325 71 D HA 0.091 4.731 4.640 0.000 0.000 0.225 71 D C 1.367 177.646 176.300 -0.034 0.000 1.096 71 D CA -0.568 53.439 54.000 0.011 0.000 0.844 71 D CB -0.135 40.677 40.800 0.020 0.000 0.925 71 D HN 0.250 nan 8.370 nan 0.000 0.513 72 L N -0.877 120.278 121.223 -0.114 0.000 4.639 72 L HA -0.229 4.111 4.340 0.000 0.000 0.402 72 L C -0.239 176.341 176.870 -0.483 0.000 1.069 72 L CA 0.164 54.828 54.840 -0.293 0.000 1.105 72 L CB -1.253 40.723 42.059 -0.138 0.000 2.122 72 L HN 0.261 nan 8.230 nan 0.000 0.662 73 R N 0.525 120.848 120.500 -0.294 0.000 2.491 73 R HA 0.238 4.578 4.340 0.000 0.000 0.283 73 R C 0.349 176.451 176.300 -0.329 0.000 1.072 73 R CA -0.299 55.658 56.100 -0.237 0.000 1.048 73 R CB 0.473 30.716 30.300 -0.095 0.000 0.983 73 R HN 0.131 nan 8.270 nan 0.000 0.450 74 H N 2.604 121.674 119.070 -0.000 0.000 2.432 74 H HA 0.136 4.692 4.556 0.000 0.000 0.226 74 H C 0.097 175.421 175.328 -0.007 0.000 1.634 74 H CA -0.303 55.741 56.048 -0.007 0.000 1.253 74 H CB 0.044 29.808 29.762 0.004 0.000 1.584 74 H HN 0.320 nan 8.280 nan 0.000 0.545 75 V N -1.129 118.808 119.914 0.039 0.000 2.863 75 V HA 0.867 4.987 4.120 0.000 0.000 0.307 75 V C 0.938 177.038 176.094 0.011 0.000 1.061 75 V CA -0.066 62.245 62.300 0.019 0.000 1.024 75 V CB 1.405 33.218 31.823 -0.017 0.000 1.049 75 V HN 0.741 nan 8.190 nan 0.000 0.471 76 G N 1.957 110.767 108.800 0.018 0.000 2.828 76 G HA2 0.117 4.077 3.960 0.000 0.000 0.463 76 G HA3 0.117 4.077 3.960 0.000 0.000 0.463 76 G C 0.734 175.674 174.900 0.067 0.000 1.394 76 G CA -0.122 44.992 45.100 0.023 0.000 0.862 76 G HN 1.935 nan 8.290 nan 0.000 0.540 77 G N -1.248 107.611 108.800 0.099 0.000 2.606 77 G HA2 -0.021 3.939 3.960 0.000 0.000 0.223 77 G HA3 -0.021 3.939 3.960 0.000 0.000 0.223 77 G C 1.687 176.775 174.900 0.314 0.000 1.106 77 G CA 2.872 48.093 45.100 0.202 0.000 0.745 77 G HN 1.425 nan 8.290 nan 0.000 0.597 78 V N 0.252 120.300 119.914 0.225 0.000 2.602 78 V HA 0.258 4.378 4.120 0.000 0.000 0.235 78 V C 3.086 179.265 176.094 0.141 0.000 1.087 78 V CA 1.399 63.832 62.300 0.222 0.000 1.117 78 V CB -0.531 31.380 31.823 0.147 0.000 0.820 78 V HN 0.413 nan 8.190 nan 0.000 0.490 79 A N 0.401 123.284 122.820 0.105 0.000 1.898 79 A HA -0.213 4.107 4.320 0.000 0.000 0.216 79 A C 2.350 179.984 177.584 0.083 0.000 1.181 79 A CA 1.977 54.072 52.037 0.097 0.000 0.620 79 A CB -0.618 18.494 19.000 0.187 0.000 0.819 79 A HN 0.410 nan 8.150 nan 0.000 0.442 80 R N -0.031 120.523 120.500 0.091 0.000 2.094 80 R HA -0.191 4.149 4.340 0.000 0.000 0.239 80 R C 2.305 178.647 176.300 0.071 0.000 1.137 80 R CA 1.873 58.019 56.100 0.077 0.000 0.943 80 R CB -0.639 29.696 30.300 0.060 0.000 0.850 80 R HN 0.415 nan 8.270 nan 0.000 0.433 81 A N 1.433 124.303 122.820 0.084 0.000 1.873 81 A HA -0.187 4.133 4.320 0.000 0.000 0.218 81 A C 2.325 179.959 177.584 0.082 0.000 1.193 81 A CA 1.880 53.969 52.037 0.086 0.000 0.629 81 A CB -0.652 18.418 19.000 0.117 0.000 0.826 81 A HN 0.430 nan 8.150 nan 0.000 0.447 82 I N -0.666 119.936 120.570 0.054 0.000 2.226 82 I HA -0.229 3.941 4.170 0.000 0.000 0.245 82 I C 2.307 178.465 176.117 0.068 0.000 1.100 82 I CA 1.697 63.017 61.300 0.034 0.000 1.374 82 I CB -0.531 37.455 38.000 -0.023 0.000 1.057 82 I HN 0.314 nan 8.210 nan 0.000 0.413 83 D N 0.986 121.396 120.400 0.016 0.000 2.092 83 D HA -0.158 4.482 4.640 0.000 0.000 0.193 83 D C 2.246 178.582 176.300 0.061 0.000 0.994 83 D CA 1.350 55.357 54.000 0.012 0.000 0.828 83 D CB -0.100 40.704 40.800 0.007 0.000 0.963 83 D HN 0.042 nan 8.370 nan 0.000 0.450 84 V N 0.380 120.339 119.914 0.074 0.000 2.282 84 V HA -0.265 3.855 4.120 0.000 0.000 0.249 84 V C 2.320 178.477 176.094 0.104 0.000 1.057 84 V CA 1.887 64.231 62.300 0.074 0.000 1.032 84 V CB -0.733 31.135 31.823 0.075 0.000 0.645 84 V HN 0.233 nan 8.190 nan 0.000 0.447 85 F N 1.935 121.878 119.950 -0.013 0.000 2.171 85 F HA -0.184 4.343 4.527 0.000 0.000 0.300 85 F C 2.358 178.146 175.800 -0.019 0.000 1.090 85 F CA 1.840 59.829 58.000 -0.018 0.000 1.293 85 F CB -0.373 38.613 39.000 -0.024 0.000 1.013 85 F HN 0.303 nan 8.300 nan 0.000 0.486 86 T N -2.364 112.275 114.554 0.142 0.000 3.219 86 T HA 0.325 4.675 4.350 0.000 0.000 0.249 86 T C 1.520 176.205 174.700 -0.025 0.000 1.099 86 T CA 0.354 62.475 62.100 0.035 0.000 0.988 86 T CB -0.587 68.333 68.868 0.087 0.000 0.999 86 T HN 0.591 nan 8.240 nan 0.000 0.550 87 G N 0.934 109.710 108.800 -0.041 0.000 2.153 87 G HA2 0.043 4.003 3.960 0.000 0.000 0.252 87 G HA3 0.043 4.003 3.960 0.000 0.000 0.252 87 G C 1.000 175.897 174.900 -0.004 0.000 0.994 87 G CA 0.198 45.275 45.100 -0.037 0.000 0.698 87 G HN 1.793 nan 8.290 nan 0.000 0.521 88 G N -1.044 107.765 108.800 0.014 0.000 2.136 88 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 88 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 88 G C 1.162 176.083 174.900 0.035 0.000 0.989 88 G CA 1.384 46.501 45.100 0.028 0.000 0.682 88 G HN 0.768 nan 8.290 nan 0.000 0.522 89 K N -0.601 119.818 120.400 0.031 0.000 2.002 89 K HA 0.001 4.321 4.320 0.000 0.000 0.209 89 K C 2.583 179.224 176.600 0.069 0.000 1.048 89 K CA 1.505 57.817 56.287 0.043 0.000 0.930 89 K CB -0.296 32.226 32.500 0.037 0.000 0.714 89 K HN 0.475 nan 8.250 nan 0.000 0.438 90 L N 1.591 122.845 121.223 0.051 0.000 2.030 90 L HA -0.305 4.035 4.340 0.000 0.000 0.222 90 L C 2.112 179.049 176.870 0.112 0.000 1.082 90 L CA 2.165 57.026 54.840 0.035 0.000 0.785 90 L CB -1.097 40.868 42.059 -0.157 0.000 0.895 90 L HN 0.158 nan 8.230 nan 0.000 0.439 91 T N -0.648 113.967 114.554 0.102 0.000 2.770 91 T HA -0.169 4.181 4.350 0.000 0.000 0.263 91 T C 1.867 176.663 174.700 0.161 0.000 1.039 91 T CA 1.365 63.581 62.100 0.194 0.000 1.142 91 T CB -0.193 68.775 68.868 0.166 0.000 0.868 91 T HN 0.337 nan 8.240 nan 0.000 0.435 92 K N 0.947 121.411 120.400 0.108 0.000 2.034 92 K HA -0.197 4.123 4.320 0.000 0.000 0.214 92 K C 2.402 179.057 176.600 0.093 0.000 1.051 92 K CA 1.315 57.651 56.287 0.083 0.000 0.931 92 K CB -0.052 32.480 32.500 0.053 0.000 0.715 92 K HN 0.103 nan 8.250 nan 0.000 0.446 93 R N 0.330 120.893 120.500 0.105 0.000 2.159 93 R HA -0.075 4.265 4.340 0.000 0.000 0.237 93 R C 2.326 178.723 176.300 0.162 0.000 1.131 93 R CA 1.287 57.422 56.100 0.059 0.000 0.982 93 R CB -0.512 29.805 30.300 0.027 0.000 0.868 93 R HN 0.251 nan 8.270 nan 0.000 0.453 94 S N 1.183 117.078 115.700 0.325 0.000 2.348 94 S HA -0.039 4.431 4.470 0.000 0.000 0.219 94 S C 1.741 176.516 174.600 0.290 0.000 1.033 94 S CA 0.845 59.294 58.200 0.415 0.000 0.974 94 S CB -0.041 63.411 63.200 0.420 0.000 0.868 94 S HN 0.299 nan 8.310 nan 0.000 0.459 95 K N 1.566 122.082 120.400 0.193 0.000 2.077 95 K HA -0.214 4.107 4.320 0.000 0.000 0.213 95 K C 2.135 178.804 176.600 0.115 0.000 1.051 95 K CA 1.669 58.036 56.287 0.134 0.000 0.929 95 K CB -0.260 32.295 32.500 0.093 0.000 0.715 95 K HN 0.450 nan 8.250 nan 0.000 0.451 96 E N 0.106 120.363 120.200 0.096 0.000 2.023 96 E HA -0.259 4.092 4.350 0.000 0.000 0.196 96 E C 1.940 178.566 176.600 0.044 0.000 1.003 96 E CA 1.557 57.982 56.400 0.043 0.000 0.809 96 E CB -0.384 29.317 29.700 0.003 0.000 0.755 96 E HN 0.311 nan 8.360 nan 0.000 0.449 97 Y N 1.654 121.919 120.300 -0.057 0.000 2.073 97 Y HA -0.318 4.232 4.550 0.000 0.000 0.270 97 Y C 2.026 177.940 175.900 0.024 0.000 1.226 97 Y CA 1.825 59.904 58.100 -0.035 0.000 1.117 97 Y CB -0.433 38.076 38.460 0.082 0.000 0.939 97 Y HN 0.010 nan 8.280 nan 0.000 0.504 98 L N -0.039 121.232 121.223 0.080 0.000 2.201 98 L HA -0.202 4.138 4.340 0.000 0.000 0.212 98 L C 2.140 178.962 176.870 -0.081 0.000 1.105 98 L CA 1.535 56.386 54.840 0.018 0.000 0.775 98 L CB -0.454 41.696 42.059 0.153 0.000 0.913 98 L HN 0.302 nan 8.230 nan 0.000 0.440 99 K N -0.413 119.945 120.400 -0.071 0.000 2.365 99 K HA -0.053 4.267 4.320 0.000 0.000 0.199 99 K C 1.273 177.810 176.600 -0.105 0.000 1.045 99 K CA 1.238 57.484 56.287 -0.068 0.000 0.962 99 K CB 0.001 32.477 32.500 -0.040 0.000 0.759 99 K HN 0.279 nan 8.250 nan 0.000 0.469 100 S N -0.725 114.867 115.700 -0.180 0.000 3.093 100 S HA 0.276 4.746 4.470 0.000 0.000 0.251 100 S C -0.552 173.902 174.600 -0.243 0.000 0.905 100 S CA -0.754 57.347 58.200 -0.165 0.000 1.124 100 S CB 0.472 63.592 63.200 -0.134 0.000 1.124 100 S HN -0.003 nan 8.310 nan 0.000 0.574 101 S N 0.945 116.444 115.700 -0.334 0.000 2.578 101 S HA 0.434 4.904 4.470 0.000 0.000 0.272 101 S C -1.720 172.690 174.600 -0.318 0.000 1.145 101 S CA -1.049 56.874 58.200 -0.463 0.000 0.835 101 S CB 1.629 64.215 63.200 -1.023 0.000 1.104 101 S HN 0.462 nan 8.310 nan 0.000 0.458 102 K N 1.466 121.794 120.400 -0.120 0.000 2.201 102 K HA 0.679 4.999 4.320 0.000 0.000 0.278 102 K C 0.212 176.916 176.600 0.174 0.000 1.027 102 K CA -0.491 55.814 56.287 0.030 0.000 0.909 102 K CB 1.051 33.578 32.500 0.045 0.000 1.062 102 K HN 0.813 nan 8.250 nan 0.000 0.465 103 A N 5.003 127.912 122.820 0.148 0.000 2.547 103 A HA 0.097 4.417 4.320 0.000 0.000 0.233 103 A C 0.304 177.973 177.584 0.143 0.000 1.067 103 A CA 0.063 52.206 52.037 0.177 0.000 0.763 103 A CB -0.071 18.991 19.000 0.103 0.000 1.007 103 A HN 0.784 nan 8.150 nan 0.000 0.506 104 I N 1.219 121.858 120.570 0.116 0.000 2.395 104 I HA 0.335 4.505 4.170 0.000 0.000 0.289 104 I C 0.826 176.963 176.117 0.033 0.000 1.023 104 I CA -0.076 61.265 61.300 0.068 0.000 1.350 104 I CB 1.295 39.305 38.000 0.018 0.000 1.409 104 I HN 0.686 nan 8.210 nan 0.000 0.507 105 A N 9.486 132.319 122.820 0.022 0.000 2.279 105 A HA 0.481 4.801 4.320 0.000 0.000 0.306 105 A C -2.198 175.370 177.584 -0.026 0.000 1.300 105 A CA -1.588 50.450 52.037 0.003 0.000 0.925 105 A CB -0.327 18.677 19.000 0.008 0.000 1.152 105 A HN 0.453 nan 8.150 nan 0.000 0.544 106 P HA -0.056 nan 4.420 nan 0.000 0.260 106 P C 1.049 178.297 177.300 -0.087 0.000 1.147 106 P CA 2.086 65.132 63.100 -0.090 0.000 0.758 106 P CB 0.347 31.977 31.700 -0.116 0.000 0.744 107 G N 2.524 111.261 108.800 -0.105 0.000 2.232 107 G HA2 -0.198 3.762 3.960 0.000 0.000 0.226 107 G HA3 -0.198 3.762 3.960 0.000 0.000 0.226 107 G C 0.019 174.878 174.900 -0.067 0.000 0.996 107 G CA -0.160 44.888 45.100 -0.086 0.000 0.626 107 G HN 0.609 nan 8.290 nan 0.000 0.509 108 N N 0.480 119.147 118.700 -0.055 0.000 2.384 108 N HA 0.747 5.487 4.740 0.000 0.000 0.301 108 N C -0.069 175.410 175.510 -0.051 0.000 1.133 108 N CA 0.135 53.161 53.050 -0.039 0.000 0.853 108 N CB 1.879 40.359 38.487 -0.011 0.000 1.241 108 N HN 0.676 nan 8.380 nan 0.000 0.502 109 A N 0.832 123.623 122.820 -0.047 0.000 2.354 109 A HA 0.828 5.148 4.320 0.000 0.000 0.321 109 A C -1.012 176.546 177.584 -0.043 0.000 1.125 109 A CA -0.537 51.463 52.037 -0.062 0.000 0.799 109 A CB 1.166 20.123 19.000 -0.072 0.000 1.293 109 A HN 0.411 nan 8.150 nan 0.000 0.452 110 V N 0.586 120.451 119.914 -0.081 0.000 3.007 110 V HA 0.515 4.635 4.120 0.000 0.000 0.311 110 V C -1.127 174.930 176.094 -0.063 0.000 1.120 110 V CA -0.524 61.752 62.300 -0.040 0.000 0.980 110 V CB 1.969 33.780 31.823 -0.021 0.000 1.033 110 V HN 0.870 nan 8.190 nan 0.000 0.429 111 L N 3.626 124.893 121.223 0.074 0.000 2.296 111 L HA 0.662 5.002 4.340 0.000 0.000 0.286 111 L C -1.362 175.757 176.870 0.415 0.000 1.023 111 L CA 0.060 54.969 54.840 0.115 0.000 0.812 111 L CB 1.049 43.157 42.059 0.082 0.000 1.223 111 L HN 0.428 nan 8.230 nan 0.000 0.421 112 F N 3.475 123.402 119.950 -0.038 0.000 2.385 112 F HA 0.411 4.939 4.527 0.000 0.000 0.360 112 F C 0.460 176.250 175.800 -0.018 0.000 1.122 112 F CA -1.072 56.915 58.000 -0.022 0.000 1.090 112 F CB 0.821 39.802 39.000 -0.031 0.000 1.150 112 F HN 0.459 nan 8.300 nan 0.000 0.472 113 E N 3.488 123.777 120.200 0.148 0.000 2.259 113 E HA 0.083 4.433 4.350 0.000 0.000 0.281 113 E C -0.187 176.436 176.600 0.039 0.000 1.037 113 E CA -0.354 56.083 56.400 0.062 0.000 0.854 113 E CB 0.486 30.199 29.700 0.022 0.000 1.051 113 E HN 0.418 nan 8.360 nan 0.000 0.409 114 N N 1.901 120.612 118.700 0.018 0.000 2.642 114 N HA -0.163 4.577 4.740 0.000 0.000 0.269 114 N C 0.612 176.147 175.510 0.042 0.000 1.073 114 N CA 0.282 53.339 53.050 0.012 0.000 0.748 114 N CB -1.048 37.429 38.487 -0.018 0.000 0.894 114 N HN 0.288 nan 8.380 nan 0.000 0.548 115 V N -0.515 119.443 119.914 0.073 0.000 2.427 115 V HA -0.078 4.042 4.120 0.000 0.000 0.248 115 V C 1.630 177.759 176.094 0.057 0.000 1.051 115 V CA 1.450 63.800 62.300 0.084 0.000 1.048 115 V CB 0.006 31.898 31.823 0.115 0.000 0.666 115 V HN 0.399 nan 8.190 nan 0.000 0.456 116 L N -0.487 120.773 121.223 0.061 0.000 2.304 116 L HA 0.505 4.845 4.340 0.000 0.000 0.268 116 L C 0.070 176.974 176.870 0.055 0.000 1.010 116 L CA -0.900 53.971 54.840 0.052 0.000 0.813 116 L CB 1.518 43.618 42.059 0.069 0.000 1.315 116 L HN 0.024 nan 8.230 nan 0.000 0.445 117 E N -0.153 120.085 120.200 0.062 0.000 2.442 117 E HA -0.065 4.286 4.350 0.000 0.000 0.262 117 E C -0.164 176.532 176.600 0.161 0.000 1.004 117 E CA 0.457 56.920 56.400 0.105 0.000 0.928 117 E CB 0.115 29.884 29.700 0.114 0.000 0.937 117 E HN 0.462 nan 8.360 nan 0.000 0.446 118 H N 0.429 119.508 119.070 0.015 0.000 2.684 118 H HA -0.227 4.329 4.556 0.000 0.000 0.309 118 H C -0.871 174.470 175.328 0.020 0.000 1.102 118 H CA 1.059 57.116 56.048 0.014 0.000 1.147 118 H CB -1.181 28.585 29.762 0.006 0.000 1.391 118 H HN 0.216 nan 8.280 nan 0.000 0.398 119 L N 0.427 121.689 121.223 0.065 0.000 2.529 119 L HA 0.459 4.799 4.340 0.000 0.000 0.260 119 L C -0.484 176.409 176.870 0.038 0.000 0.997 119 L CA -0.135 54.739 54.840 0.057 0.000 0.885 119 L CB 1.603 43.720 42.059 0.097 0.000 1.185 119 L HN 0.049 nan 8.230 nan 0.000 0.442 120 S N 2.617 118.327 115.700 0.017 0.000 2.537 120 S HA 0.682 5.152 4.470 0.000 0.000 0.275 120 S C -0.449 174.161 174.600 0.017 0.000 1.272 120 S CA -0.400 57.816 58.200 0.026 0.000 1.050 120 S CB 1.508 64.716 63.200 0.014 0.000 0.961 120 S HN 0.379 nan 8.310 nan 0.000 0.496 121 V N 4.635 124.564 119.914 0.024 0.000 2.398 121 V HA 0.449 4.569 4.120 0.000 0.000 0.286 121 V C -0.347 175.682 176.094 -0.108 0.000 1.026 121 V CA -0.658 61.615 62.300 -0.045 0.000 0.868 121 V CB 1.488 33.267 31.823 -0.074 0.000 0.982 121 V HN 0.726 nan 8.190 nan 0.000 0.443 122 L N 5.908 127.066 121.223 -0.108 0.000 2.307 122 L HA 0.579 4.919 4.340 0.000 0.000 0.284 122 L C -0.016 176.747 176.870 -0.177 0.000 1.023 122 L CA -0.033 54.731 54.840 -0.127 0.000 0.810 122 L CB 1.276 43.297 42.059 -0.064 0.000 1.231 122 L HN 0.539 nan 8.230 nan 0.000 0.423 123 N N 5.214 123.762 118.700 -0.254 0.000 2.527 123 N HA 0.386 5.126 4.740 0.000 0.000 0.236 123 N C -0.744 174.681 175.510 -0.143 0.000 0.999 123 N CA -0.233 52.679 53.050 -0.231 0.000 0.935 123 N CB 1.677 39.940 38.487 -0.374 0.000 1.132 123 N HN 0.674 nan 8.380 nan 0.000 0.511 124 A N 2.198 124.961 122.820 -0.095 0.000 2.289 124 A HA 0.416 4.736 4.320 0.000 0.000 0.298 124 A C 0.132 177.686 177.584 -0.049 0.000 1.208 124 A CA -0.512 51.472 52.037 -0.088 0.000 0.845 124 A CB 0.599 19.533 19.000 -0.110 0.000 1.125 124 A HN 0.370 nan 8.150 nan 0.000 0.517 125 V N 3.958 123.836 119.914 -0.061 0.000 2.294 125 V HA 0.473 4.593 4.120 0.000 0.000 0.272 125 V C 1.099 177.123 176.094 -0.117 0.000 1.027 125 V CA -0.010 62.271 62.300 -0.031 0.000 0.823 125 V CB 0.845 32.657 31.823 -0.018 0.000 1.030 125 V HN 1.104 nan 8.190 nan 0.000 0.457 126 G N 6.715 115.423 108.800 -0.152 0.000 2.616 126 G HA2 0.525 4.485 3.960 0.000 0.000 0.268 126 G HA3 0.525 4.485 3.960 0.000 0.000 0.268 126 G C -2.549 172.053 174.900 -0.498 0.000 1.213 126 G CA -0.957 43.961 45.100 -0.303 0.000 0.926 126 G HN 0.523 nan 8.290 nan 0.000 0.523 127 P HA 0.296 nan 4.420 nan 0.000 0.279 127 P C -0.274 176.659 177.300 -0.613 0.000 1.252 127 P CA -0.699 62.151 63.100 -0.416 0.000 0.811 127 P CB 1.533 33.092 31.700 -0.235 0.000 1.035 128 R N 1.036 121.259 120.500 -0.461 0.000 2.649 128 R HA 0.148 4.488 4.340 0.000 0.000 0.270 128 R C 0.726 176.926 176.300 -0.167 0.000 1.105 128 R CA -0.339 55.568 56.100 -0.322 0.000 1.193 128 R CB 0.046 30.282 30.300 -0.106 0.000 1.120 128 R HN 0.480 nan 8.270 nan 0.000 0.561 129 N N 0.034 118.704 118.700 -0.050 0.000 2.492 129 N HA 0.078 4.818 4.740 0.000 0.000 0.260 129 N C -0.056 175.440 175.510 -0.022 0.000 1.215 129 N CA 1.224 54.259 53.050 -0.025 0.000 0.923 129 N CB 0.877 39.372 38.487 0.014 0.000 1.092 129 N HN 0.721 nan 8.380 nan 0.000 0.448 130 G N 1.704 110.489 108.800 -0.025 0.000 2.305 130 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 130 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 130 G C -0.414 174.472 174.900 -0.023 0.000 1.036 130 G CA 0.519 45.608 45.100 -0.017 0.000 0.887 130 G HN 0.749 nan 8.290 nan 0.000 0.505 131 D N -0.098 120.278 120.400 -0.040 0.000 2.430 131 D HA 0.628 5.268 4.640 0.000 0.000 0.285 131 D C 0.941 177.221 176.300 -0.034 0.000 1.210 131 D CA 0.313 54.289 54.000 -0.039 0.000 1.080 131 D CB 0.217 40.983 40.800 -0.058 0.000 1.134 131 D HN 0.530 nan 8.370 nan 0.000 0.562 132 S N -1.179 114.501 115.700 -0.034 0.000 2.502 132 S HA 0.502 4.973 4.470 0.000 0.000 0.304 132 S C 0.076 174.660 174.600 -0.028 0.000 1.097 132 S CA -0.924 57.261 58.200 -0.025 0.000 1.045 132 S CB 1.938 65.127 63.200 -0.018 0.000 1.019 132 S HN 0.522 nan 8.310 nan 0.000 0.481 133 R N 1.259 121.746 120.500 -0.022 0.000 3.416 133 R HA -0.170 4.170 4.340 0.000 0.000 0.263 133 R C 0.785 177.065 176.300 -0.033 0.000 1.053 133 R CA 0.497 56.584 56.100 -0.021 0.000 0.705 133 R CB -2.103 28.187 30.300 -0.018 0.000 1.124 133 R HN 0.748 nan 8.270 nan 0.000 0.444 134 V N -1.112 118.779 119.914 -0.039 0.000 2.353 134 V HA -0.382 3.738 4.120 0.000 0.000 0.260 134 V C 2.203 178.273 176.094 -0.039 0.000 1.091 134 V CA 2.531 64.800 62.300 -0.052 0.000 1.088 134 V CB -0.476 31.323 31.823 -0.040 0.000 0.672 134 V HN 0.515 nan 8.190 nan 0.000 0.455 135 E N 1.048 121.235 120.200 -0.020 0.000 2.001 135 E HA -0.041 4.309 4.350 0.000 0.000 0.193 135 E C 2.294 178.895 176.600 0.001 0.000 0.994 135 E CA 1.675 58.073 56.400 -0.003 0.000 0.815 135 E CB -1.093 28.607 29.700 0.000 0.000 0.770 135 E HN 0.446 nan 8.360 nan 0.000 0.453 136 G N 0.798 109.596 108.800 -0.004 0.000 2.511 136 G HA2 -0.346 3.614 3.960 0.000 0.000 0.216 136 G HA3 -0.346 3.614 3.960 0.000 0.000 0.216 136 G C 1.430 176.320 174.900 -0.017 0.000 1.218 136 G CA 1.403 46.501 45.100 -0.003 0.000 0.788 136 G HN 0.265 nan 8.290 nan 0.000 0.560 137 K N -0.159 120.219 120.400 -0.036 0.000 2.049 137 K HA -0.197 4.123 4.320 0.000 0.000 0.219 137 K C 2.502 179.055 176.600 -0.079 0.000 1.056 137 K CA 1.637 57.887 56.287 -0.061 0.000 0.946 137 K CB -0.590 31.861 32.500 -0.082 0.000 0.723 137 K HN 0.263 nan 8.250 nan 0.000 0.453 138 L N 0.631 121.806 121.223 -0.080 0.000 2.043 138 L HA -0.294 4.046 4.340 0.000 0.000 0.212 138 L C 2.511 179.345 176.870 -0.059 0.000 1.075 138 L CA 1.389 56.167 54.840 -0.104 0.000 0.752 138 L CB -0.244 41.791 42.059 -0.040 0.000 0.891 138 L HN 0.403 nan 8.230 nan 0.000 0.432 139 c N -0.329 118.288 118.600 0.029 0.000 2.432 139 c HA -0.099 4.471 4.570 0.000 0.000 0.280 139 c C 2.519 176.644 174.090 0.059 0.000 1.353 139 c CA 0.552 56.943 56.329 0.103 0.000 1.766 139 c CB -1.282 41.282 42.510 0.090 0.000 1.924 139 c HN 0.597 nan 8.230 nan 0.000 0.509 140 N N 0.858 119.558 118.700 -0.002 0.000 2.142 140 N HA -0.086 4.654 4.740 0.000 0.000 0.186 140 N C 1.768 177.251 175.510 -0.045 0.000 1.023 140 N CA 1.149 54.192 53.050 -0.012 0.000 0.852 140 N CB -0.536 37.938 38.487 -0.021 0.000 0.998 140 N HN 0.327 nan 8.380 nan 0.000 0.424 141 V N 1.041 120.883 119.914 -0.121 0.000 2.282 141 V HA -0.264 3.856 4.120 0.000 0.000 0.249 141 V C 1.921 177.893 176.094 -0.203 0.000 1.057 141 V CA 1.541 63.718 62.300 -0.205 0.000 1.032 141 V CB -0.853 30.774 31.823 -0.326 0.000 0.645 141 V HN 0.199 nan 8.190 nan 0.000 0.447 142 Y N 0.423 120.708 120.300 -0.025 0.000 2.224 142 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 142 Y C 2.543 178.435 175.900 -0.014 0.000 1.146 142 Y CA 1.688 59.776 58.100 -0.021 0.000 1.182 142 Y CB -0.525 37.923 38.460 -0.019 0.000 0.983 142 Y HN 0.180 nan 8.280 nan 0.000 0.524 143 K N -0.106 120.374 120.400 0.132 0.000 2.097 143 K HA -0.175 4.145 4.320 0.000 0.000 0.206 143 K C 2.214 178.842 176.600 0.047 0.000 1.049 143 K CA 1.144 57.479 56.287 0.079 0.000 0.933 143 K CB -0.207 32.325 32.500 0.054 0.000 0.717 143 K HN 0.278 nan 8.250 nan 0.000 0.442 144 A N 0.991 123.825 122.820 0.023 0.000 1.929 144 A HA -0.053 4.267 4.320 0.000 0.000 0.216 144 A C 2.011 179.604 177.584 0.014 0.000 1.176 144 A CA 0.891 52.933 52.037 0.009 0.000 0.628 144 A CB -0.372 18.620 19.000 -0.014 0.000 0.816 144 A HN 0.268 nan 8.150 nan 0.000 0.444 145 I N -0.053 120.529 120.570 0.020 0.000 2.163 145 I HA -0.323 3.847 4.170 0.000 0.000 0.243 145 I C 3.010 179.156 176.117 0.048 0.000 1.085 145 I CA 1.029 62.351 61.300 0.036 0.000 1.347 145 I CB -0.428 37.617 38.000 0.075 0.000 1.044 145 I HN 0.372 nan 8.210 nan 0.000 0.408 146 A N 0.749 123.609 122.820 0.066 0.000 1.954 146 A HA -0.319 4.001 4.320 0.000 0.000 0.222 146 A C 2.261 179.864 177.584 0.032 0.000 1.199 146 A CA 2.105 54.172 52.037 0.050 0.000 0.657 146 A CB -0.676 18.355 19.000 0.051 0.000 0.823 146 A HN 0.371 nan 8.150 nan 0.000 0.463 147 K N -0.995 119.422 120.400 0.028 0.000 2.362 147 K HA -0.055 4.265 4.320 0.000 0.000 0.200 147 K C 0.683 177.294 176.600 0.018 0.000 1.046 147 K CA 0.541 56.841 56.287 0.022 0.000 0.952 147 K CB -0.537 31.975 32.500 0.020 0.000 0.753 147 K HN 0.648 nan 8.250 nan 0.000 0.466 148 C N 1.515 120.826 119.300 0.018 0.000 2.560 148 C HA 0.201 4.661 4.460 0.000 0.000 0.334 148 C C 0.393 175.390 174.990 0.012 0.000 1.404 148 C CA -0.942 58.084 59.018 0.014 0.000 2.410 148 C CB 0.338 28.085 27.740 0.012 0.000 2.268 148 C HN 0.357 nan 8.230 nan 0.000 0.673 149 D N -0.238 120.167 120.400 0.009 0.000 2.362 149 D HA 0.557 5.197 4.640 0.000 0.000 0.247 149 D C 0.298 176.603 176.300 0.009 0.000 1.050 149 D CA 0.595 54.600 54.000 0.009 0.000 0.839 149 D CB 1.789 42.593 40.800 0.007 0.000 1.283 149 D HN 1.046 nan 8.370 nan 0.000 0.477 150 G N 1.685 110.492 108.800 0.012 0.000 2.512 150 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 150 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 150 G C -0.577 174.330 174.900 0.011 0.000 1.295 150 G CA -0.834 44.275 45.100 0.016 0.000 0.934 150 G HN 0.521 nan 8.290 nan 0.000 0.554 151 K N 0.167 120.573 120.400 0.010 0.000 2.276 151 K HA 0.569 4.889 4.320 0.000 0.000 0.283 151 K C 0.120 176.717 176.600 -0.004 0.000 1.044 151 K CA -0.243 56.045 56.287 0.001 0.000 0.944 151 K CB 0.261 32.757 32.500 -0.007 0.000 1.012 151 K HN 0.396 nan 8.250 nan 0.000 0.472 152 I N 5.066 125.635 120.570 -0.003 0.000 2.354 152 I HA 0.221 4.391 4.170 0.000 0.000 0.292 152 I C -0.862 175.257 176.117 0.005 0.000 0.989 152 I CA -1.143 60.158 61.300 0.003 0.000 1.188 152 I CB 1.346 39.354 38.000 0.013 0.000 1.342 152 I HN 0.340 nan 8.210 nan 0.000 0.457 153 L N 6.118 127.346 121.223 0.009 0.000 2.313 153 L HA 0.666 5.006 4.340 0.000 0.000 0.283 153 L C -0.338 176.635 176.870 0.173 0.000 1.013 153 L CA 0.242 55.111 54.840 0.049 0.000 0.816 153 L CB 1.557 43.571 42.059 -0.075 0.000 1.236 153 L HN 0.682 nan 8.230 nan 0.000 0.419 154 T N 6.462 121.184 114.554 0.279 0.000 2.982 154 T HA 0.692 5.042 4.350 0.000 0.000 0.321 154 T C -3.003 171.649 174.700 -0.080 0.000 1.229 154 T CA -1.184 61.027 62.100 0.184 0.000 1.044 154 T CB 1.967 70.887 68.868 0.085 0.000 1.184 154 T HN 0.449 nan 8.240 nan 0.000 0.477 155 P HA 0.450 nan 4.420 nan 0.000 0.284 155 P C -0.641 176.494 177.300 -0.275 0.000 1.292 155 P CA -0.774 61.825 63.100 -0.836 0.000 0.800 155 P CB 0.942 32.137 31.700 -0.841 0.000 1.188 156 L N 0.853 121.948 121.223 -0.212 0.000 2.281 156 L HA 0.235 4.575 4.340 0.000 0.000 0.285 156 L C 0.648 177.529 176.870 0.018 0.000 1.074 156 L CA -0.967 53.879 54.840 0.010 0.000 0.817 156 L CB 0.227 42.289 42.059 0.006 0.000 1.168 156 L HN 0.209 nan 8.230 nan 0.000 0.434 157 I N 3.113 123.716 120.570 0.055 0.000 2.752 157 I HA -0.094 4.076 4.170 0.000 0.000 0.287 157 I C 1.495 177.609 176.117 -0.004 0.000 1.188 157 I CA 0.685 61.941 61.300 -0.074 0.000 1.427 157 I CB 0.862 38.651 38.000 -0.352 0.000 1.365 157 I HN 0.918 nan 8.210 nan 0.000 0.585 158 S N 1.923 117.667 115.700 0.075 0.000 3.119 158 S HA -0.175 4.295 4.470 0.000 0.000 0.298 158 S C 0.460 175.154 174.600 0.157 0.000 1.294 158 S CA 0.873 59.170 58.200 0.163 0.000 1.091 158 S CB -2.468 60.657 63.200 -0.125 0.000 1.271 158 S HN 0.383 nan 8.310 nan 0.000 0.693 159 V N 2.126 122.097 119.914 0.095 0.000 3.503 159 V HA 0.558 4.679 4.120 0.000 0.000 0.300 159 V C 1.889 178.035 176.094 0.086 0.000 1.099 159 V CA 0.827 63.170 62.300 0.072 0.000 1.117 159 V CB 0.187 32.028 31.823 0.030 0.000 1.122 159 V HN 1.549 nan 8.190 nan 0.000 0.476 160 G N 1.614 110.450 108.800 0.060 0.000 2.528 160 G HA2 -0.292 3.668 3.960 0.000 0.000 0.262 160 G HA3 -0.292 3.668 3.960 0.000 0.000 0.262 160 G C 0.581 175.514 174.900 0.055 0.000 1.200 160 G CA 0.664 45.793 45.100 0.049 0.000 0.951 160 G HN 1.503 nan 8.290 nan 0.000 0.566 161 I N -2.455 118.115 120.570 0.001 0.000 2.381 161 I HA -0.040 4.130 4.170 0.000 0.000 0.255 161 I C 2.273 178.405 176.117 0.024 0.000 1.140 161 I CA 2.530 63.807 61.300 -0.039 0.000 1.404 161 I CB -0.469 37.429 38.000 -0.170 0.000 1.075 161 I HN 0.266 nan 8.210 nan 0.000 0.433 162 F N 1.873 121.821 119.950 -0.003 0.000 2.710 162 F HA 0.185 4.713 4.527 0.000 0.000 0.298 162 F C 0.986 176.782 175.800 -0.007 0.000 1.137 162 F CA -0.497 57.497 58.000 -0.010 0.000 1.444 162 F CB -0.631 38.357 39.000 -0.019 0.000 1.111 162 F HN 0.126 nan 8.300 nan 0.000 0.580 163 K N 0.446 120.958 120.400 0.187 0.000 3.974 163 K HA -0.122 4.198 4.320 0.000 0.000 0.280 163 K C -1.168 175.474 176.600 0.070 0.000 0.949 163 K CA 0.031 56.378 56.287 0.100 0.000 0.817 163 K CB -1.803 30.744 32.500 0.079 0.000 1.535 163 K HN -0.016 nan 8.250 nan 0.000 0.444 164 V N 1.303 121.254 119.914 0.061 0.000 2.789 164 V HA 0.289 4.409 4.120 0.000 0.000 0.311 164 V C 0.323 176.435 176.094 0.029 0.000 1.073 164 V CA -1.191 61.127 62.300 0.030 0.000 0.921 164 V CB 2.064 33.894 31.823 0.011 0.000 1.009 164 V HN 0.183 nan 8.190 nan 0.000 0.426 165 K N 2.498 122.910 120.400 0.020 0.000 2.412 165 K HA 0.214 4.534 4.320 0.000 0.000 0.281 165 K C 1.060 177.667 176.600 0.011 0.000 1.027 165 K CA -0.043 56.255 56.287 0.018 0.000 0.989 165 K CB 1.349 33.860 32.500 0.018 0.000 0.935 165 K HN 0.628 nan 8.250 nan 0.000 0.475 166 L N 2.948 124.175 121.223 0.007 0.000 2.021 166 L HA -0.312 4.028 4.340 0.000 0.000 0.215 166 L C 1.631 178.466 176.870 -0.057 0.000 1.074 166 L CA 1.840 56.671 54.840 -0.014 0.000 0.760 166 L CB 0.001 42.052 42.059 -0.013 0.000 0.889 166 L HN 0.631 nan 8.230 nan 0.000 0.433 167 E N -0.918 119.258 120.200 -0.040 0.000 2.204 167 E HA -0.169 4.181 4.350 0.000 0.000 0.195 167 E C 1.980 178.537 176.600 -0.072 0.000 0.990 167 E CA 1.236 57.586 56.400 -0.083 0.000 0.821 167 E CB -0.188 29.589 29.700 0.129 0.000 0.750 167 E HN 0.433 nan 8.360 nan 0.000 0.477 168 V N 0.029 119.936 119.914 -0.011 0.000 2.237 168 V HA -0.276 3.845 4.120 0.000 0.000 0.245 168 V C 2.290 178.389 176.094 0.007 0.000 1.046 168 V CA 1.876 64.179 62.300 0.005 0.000 1.007 168 V CB -1.056 30.778 31.823 0.019 0.000 0.638 168 V HN 0.275 nan 8.190 nan 0.000 0.445 169 S N -0.069 115.651 115.700 0.033 0.000 2.380 169 S HA -0.247 4.223 4.470 0.000 0.000 0.229 169 S C 1.924 176.541 174.600 0.029 0.000 1.043 169 S CA 2.233 60.509 58.200 0.127 0.000 1.038 169 S CB -0.466 62.805 63.200 0.118 0.000 0.872 169 S HN 0.399 nan 8.310 nan 0.000 0.456 170 L N 1.548 122.696 121.223 -0.123 0.000 1.976 170 L HA -0.080 4.260 4.340 0.000 0.000 0.209 170 L C 2.385 179.066 176.870 -0.314 0.000 1.071 170 L CA 2.096 56.757 54.840 -0.299 0.000 0.746 170 L CB -1.407 40.336 42.059 -0.527 0.000 0.890 170 L HN 0.375 nan 8.230 nan 0.000 0.432 171 Q N -1.640 118.021 119.800 -0.231 0.000 2.084 171 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 171 Q C 2.485 178.452 176.000 -0.054 0.000 0.978 171 Q CA 1.977 57.738 55.803 -0.070 0.000 0.844 171 Q CB -0.824 27.963 28.738 0.082 0.000 0.898 171 Q HN 0.622 nan 8.270 nan 0.000 0.426 172 c N 0.492 119.071 118.600 -0.035 0.000 2.393 172 c HA -0.191 4.379 4.570 0.000 0.000 0.276 172 c C 2.500 176.509 174.090 -0.135 0.000 1.215 172 c CA 0.955 57.290 56.329 0.011 0.000 1.743 172 c CB -1.110 41.489 42.510 0.148 0.000 2.044 172 c HN 0.628 nan 8.230 nan 0.000 0.464 173 L N 0.119 121.062 121.223 -0.467 0.000 1.971 173 L HA -0.204 4.136 4.340 0.000 0.000 0.215 173 L C 2.522 179.173 176.870 -0.366 0.000 1.072 173 L CA 1.999 56.283 54.840 -0.928 0.000 0.758 173 L CB -0.578 40.881 42.059 -0.999 0.000 0.889 173 L HN 0.418 nan 8.230 nan 0.000 0.433 174 L N -0.186 120.920 121.223 -0.196 0.000 1.997 174 L HA -0.333 4.007 4.340 0.000 0.000 0.216 174 L C 2.745 179.607 176.870 -0.013 0.000 1.074 174 L CA 1.932 56.750 54.840 -0.037 0.000 0.763 174 L CB -0.737 41.350 42.059 0.047 0.000 0.890 174 L HN 0.300 nan 8.230 nan 0.000 0.434 175 K N -0.648 119.745 120.400 -0.011 0.000 2.059 175 K HA -0.191 4.129 4.320 0.000 0.000 0.212 175 K C 2.038 178.643 176.600 0.008 0.000 1.050 175 K CA 2.200 58.493 56.287 0.011 0.000 0.927 175 K CB -0.365 32.146 32.500 0.018 0.000 0.714 175 K HN 0.398 nan 8.250 nan 0.000 0.447 176 T N 0.514 115.065 114.554 -0.005 0.000 2.852 176 T HA -0.014 4.336 4.350 0.000 0.000 0.256 176 T C 1.191 175.903 174.700 0.020 0.000 1.038 176 T CA 0.616 62.732 62.100 0.027 0.000 1.141 176 T CB 0.165 69.082 68.868 0.081 0.000 0.869 176 T HN -0.092 nan 8.240 nan 0.000 0.439 177 V N 4.106 124.012 119.914 -0.012 0.000 2.346 177 V HA 0.062 4.182 4.120 0.000 0.000 0.320 177 V C 2.184 178.277 176.094 -0.002 0.000 1.663 177 V CA 0.382 62.679 62.300 -0.005 0.000 1.667 177 V CB -1.606 30.199 31.823 -0.029 0.000 1.465 177 V HN 0.704 nan 8.190 nan 0.000 0.524 178 T N -1.383 113.177 114.554 0.010 0.000 2.701 178 T HA -0.297 4.053 4.350 0.000 0.000 0.265 178 T C 0.686 175.395 174.700 0.016 0.000 1.032 178 T CA 2.178 64.288 62.100 0.017 0.000 1.158 178 T CB -0.133 68.747 68.868 0.019 0.000 0.854 178 T HN 0.559 nan 8.240 nan 0.000 0.463 179 D N -0.150 120.257 120.400 0.012 0.000 2.318 179 D HA 0.494 5.134 4.640 0.000 0.000 0.233 179 D C -0.740 175.563 176.300 0.006 0.000 1.348 179 D CA -0.536 53.470 54.000 0.010 0.000 0.983 179 D CB 0.787 41.594 40.800 0.011 0.000 1.416 179 D HN 0.616 nan 8.370 nan 0.000 0.558 180 R N 2.160 122.660 120.500 0.001 0.000 3.321 180 R HA 0.218 4.558 4.340 0.000 0.000 0.271 180 R C -1.643 174.651 176.300 -0.009 0.000 0.994 180 R CA -0.627 55.472 56.100 -0.001 0.000 0.920 180 R CB 0.576 30.878 30.300 0.003 0.000 1.271 180 R HN 0.169 nan 8.270 nan 0.000 0.531 181 D N 2.222 122.617 120.400 -0.008 0.000 2.345 181 D HA 0.418 5.058 4.640 0.000 0.000 0.247 181 D C -0.657 175.630 176.300 -0.022 0.000 1.108 181 D CA 0.040 54.031 54.000 -0.015 0.000 0.894 181 D CB 1.118 41.914 40.800 -0.005 0.000 1.203 181 D HN 0.291 nan 8.370 nan 0.000 0.430 182 L N 1.681 122.877 121.223 -0.045 0.000 2.466 182 L HA 0.451 4.791 4.340 0.000 0.000 0.258 182 L C -1.828 174.993 176.870 -0.082 0.000 0.973 182 L CA -0.546 54.259 54.840 -0.059 0.000 0.826 182 L CB 2.215 44.225 42.059 -0.081 0.000 1.372 182 L HN 0.306 nan 8.230 nan 0.000 0.409 183 N N 3.445 122.122 118.700 -0.038 0.000 2.569 183 N HA 0.456 5.196 4.740 0.000 0.000 0.254 183 N C -1.356 174.175 175.510 0.035 0.000 1.004 183 N CA -0.236 52.834 53.050 0.034 0.000 0.904 183 N CB 2.203 40.712 38.487 0.037 0.000 1.165 183 N HN 0.334 nan 8.380 nan 0.000 0.513 184 V N 2.814 122.670 119.914 -0.098 0.000 2.532 184 V HA 0.618 4.738 4.120 0.000 0.000 0.295 184 V C -0.214 175.985 176.094 0.176 0.000 1.041 184 V CA -0.749 61.501 62.300 -0.084 0.000 0.926 184 V CB 0.843 32.423 31.823 -0.406 0.000 0.992 184 V HN 0.490 nan 8.190 nan 0.000 0.457 185 F N 3.431 123.406 119.950 0.042 0.000 2.588 185 F HA 0.961 5.488 4.527 0.000 0.000 0.314 185 F C -0.637 175.182 175.800 0.032 0.000 1.069 185 F CA -1.078 56.986 58.000 0.108 0.000 0.931 185 F CB 1.681 40.703 39.000 0.036 0.000 1.260 185 F HN 0.399 nan 8.300 nan 0.000 0.465 186 V N -0.012 120.016 119.914 0.190 0.000 3.141 186 V HA 0.527 4.647 4.120 0.000 0.000 0.312 186 V C -0.957 175.222 176.094 0.142 0.000 1.157 186 V CA -0.541 61.763 62.300 0.006 0.000 1.041 186 V CB 1.603 33.501 31.823 0.125 0.000 1.071 186 V HN 0.948 nan 8.190 nan 0.000 0.441 187 Y N 0.070 120.464 120.300 0.157 0.000 2.382 187 Y HA 0.287 4.837 4.550 0.000 0.000 0.292 187 Y C 1.827 177.766 175.900 0.065 0.000 1.151 187 Y CA 0.511 58.691 58.100 0.132 0.000 1.198 187 Y CB -0.589 37.940 38.460 0.115 0.000 1.195 187 Y HN 0.715 nan 8.280 nan 0.000 0.530 188 T N 1.710 116.392 114.554 0.213 0.000 2.748 188 T HA -0.037 4.313 4.350 0.000 0.000 0.304 188 T C 0.741 175.462 174.700 0.035 0.000 1.041 188 T CA 0.004 62.164 62.100 0.101 0.000 1.033 188 T CB 0.529 69.438 68.868 0.068 0.000 0.995 188 T HN 0.156 nan 8.240 nan 0.000 0.536 189 D N 0.372 120.775 120.400 0.006 0.000 2.085 189 D HA -0.070 4.570 4.640 0.000 0.000 0.199 189 D C 2.237 178.513 176.300 -0.040 0.000 0.981 189 D CA 1.162 55.139 54.000 -0.037 0.000 0.834 189 D CB -0.158 40.623 40.800 -0.033 0.000 0.992 189 D HN 0.549 nan 8.370 nan 0.000 0.457 190 Q N 0.671 120.463 119.800 -0.013 0.000 2.242 190 Q HA -0.214 4.126 4.340 0.000 0.000 0.211 190 Q C 1.952 177.948 176.000 -0.006 0.000 0.992 190 Q CA 1.416 57.215 55.803 -0.007 0.000 0.889 190 Q CB 0.048 28.790 28.738 0.006 0.000 0.913 190 Q HN 0.389 nan 8.270 nan 0.000 0.422 191 E N -0.191 120.011 120.200 0.002 0.000 2.006 191 E HA -0.190 4.160 4.350 0.000 0.000 0.192 191 E C 1.998 178.596 176.600 -0.002 0.000 0.993 191 E CA 0.635 57.044 56.400 0.015 0.000 0.808 191 E CB -0.132 29.591 29.700 0.039 0.000 0.764 191 E HN 0.202 nan 8.360 nan 0.000 0.449 192 R N 0.615 121.069 120.500 -0.077 0.000 2.159 192 R HA -0.243 4.097 4.340 0.000 0.000 0.252 192 R C 2.295 178.519 176.300 -0.127 0.000 1.144 192 R CA 1.890 57.833 56.100 -0.262 0.000 0.961 192 R CB -0.457 29.523 30.300 -0.535 0.000 0.877 192 R HN 0.078 nan 8.270 nan 0.000 0.444 193 V N 0.004 119.864 119.914 -0.090 0.000 2.261 193 V HA -0.256 3.864 4.120 0.000 0.000 0.246 193 V C 2.241 178.339 176.094 0.006 0.000 1.047 193 V CA 2.410 64.688 62.300 -0.036 0.000 1.015 193 V CB -0.716 31.089 31.823 -0.031 0.000 0.642 193 V HN 0.508 nan 8.190 nan 0.000 0.446 194 T N 0.295 114.854 114.554 0.008 0.000 2.778 194 T HA -0.204 4.146 4.350 0.000 0.000 0.269 194 T C 1.773 176.495 174.700 0.036 0.000 1.050 194 T CA 1.850 63.962 62.100 0.021 0.000 1.137 194 T CB -0.354 68.525 68.868 0.017 0.000 0.860 194 T HN 0.363 nan 8.240 nan 0.000 0.468 195 I N 0.626 121.224 120.570 0.047 0.000 2.252 195 I HA -0.131 4.039 4.170 0.000 0.000 0.245 195 I C 2.649 178.815 176.117 0.081 0.000 1.102 195 I CA 1.280 62.608 61.300 0.047 0.000 1.385 195 I CB -0.300 37.756 38.000 0.094 0.000 1.064 195 I HN 0.285 nan 8.210 nan 0.000 0.414 196 E N 0.952 121.193 120.200 0.069 0.000 2.077 196 E HA -0.205 4.145 4.350 0.000 0.000 0.193 196 E C 1.592 178.193 176.600 0.001 0.000 0.989 196 E CA 1.300 57.698 56.400 -0.003 0.000 0.800 196 E CB -0.091 29.636 29.700 0.045 0.000 0.746 196 E HN 0.502 nan 8.360 nan 0.000 0.452 197 N N 0.168 118.874 118.700 0.010 0.000 2.550 197 N HA -0.120 4.620 4.740 0.000 0.000 0.186 197 N C 1.279 176.752 175.510 -0.063 0.000 1.110 197 N CA 0.461 53.499 53.050 -0.021 0.000 0.912 197 N CB -0.206 38.270 38.487 -0.019 0.000 0.968 197 N HN 0.161 nan 8.380 nan 0.000 0.448 198 F N 0.482 120.286 119.950 -0.243 0.000 2.259 198 F HA 0.012 4.539 4.527 0.000 0.000 0.298 198 F C 1.355 176.805 175.800 -0.583 0.000 1.088 198 F CA 1.047 58.782 58.000 -0.441 0.000 1.358 198 F CB -0.010 38.614 39.000 -0.627 0.000 1.040 198 F HN -0.159 nan 8.300 nan 0.000 0.505 199 F N -0.009 119.866 119.950 -0.125 0.000 2.569 199 F HA -0.008 4.519 4.527 0.000 0.000 0.295 199 F C 1.875 177.591 175.800 -0.139 0.000 1.115 199 F CA 0.376 58.265 58.000 -0.186 0.000 1.450 199 F CB -0.618 38.118 39.000 -0.440 0.000 1.107 199 F HN -0.073 nan 8.300 nan 0.000 0.563 200 N N -0.207 118.484 118.700 -0.016 0.000 2.333 200 N HA 0.244 4.984 4.740 0.000 0.000 0.178 200 N C 1.068 176.529 175.510 -0.081 0.000 1.018 200 N CA 1.187 54.224 53.050 -0.022 0.000 0.882 200 N CB 0.027 38.511 38.487 -0.005 0.000 0.984 200 N HN 0.312 nan 8.380 nan 0.000 0.434 201 G N 0.000 108.709 108.800 -0.152 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 44.979 45.100 -0.201 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925