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 3ew5_1_B DATA FIRST_RESID 36 DATA SEQUENCE ILPFYKAGKV SFYQGDLDVL INFLEPDVLV NAANGDLRHV GGVARAIDVF DATA SEQUENCE TGGKLTKRSK EYLKSSKAIA PGNAVLFENV LEHLSVLNAV GPRNGDSRVE DATA SEQUENCE GKLCNVYKAI AKCDGKILTP LISVGIFKVK LEVSLQCLLK TVTDRDLNVF DATA SEQUENCE VYTDQERVTI ENFFNG 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 36 I HA 0.000 nan 4.170 nan 0.000 0.288 36 I C 0.000 175.966 176.117 -0.252 0.000 1.063 36 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 36 I CB 0.000 37.756 38.000 -0.406 0.000 1.214 37 L N 5.113 126.275 121.223 -0.102 0.000 2.775 37 L HA 0.931 5.273 4.340 0.002 0.000 0.263 37 L C -2.804 173.938 176.870 -0.214 0.000 1.017 37 L CA -1.384 53.422 54.840 -0.056 0.000 0.891 37 L CB 0.864 42.907 42.059 -0.027 0.000 1.482 37 L HN 0.158 nan 8.230 nan 0.000 0.410 38 P HA 0.151 nan 4.420 nan 0.000 0.269 38 P C 0.228 177.327 177.300 -0.334 0.000 1.215 38 P CA -0.035 62.490 63.100 -0.958 0.000 0.780 38 P CB 0.305 31.350 31.700 -1.091 0.000 0.898 39 F N -0.366 119.501 119.950 -0.139 0.000 2.797 39 F HA 0.401 4.929 4.527 0.002 0.000 0.302 39 F C 0.038 175.913 175.800 0.124 0.000 1.130 39 F CA -0.565 57.438 58.000 0.005 0.000 1.387 39 F CB -0.127 38.903 39.000 0.050 0.000 1.107 39 F HN 0.215 nan 8.300 nan 0.000 0.577 40 Y N 1.042 121.133 120.300 -0.348 0.000 2.598 40 Y HA 0.311 4.862 4.550 0.002 0.000 0.333 40 Y C -1.662 174.136 175.900 -0.171 0.000 1.196 40 Y CA -1.903 56.089 58.100 -0.180 0.000 1.145 40 Y CB 0.867 39.323 38.460 -0.007 0.000 1.349 40 Y HN -0.021 nan 8.280 nan 0.000 0.469 41 K N 4.556 124.595 120.400 -0.602 0.000 2.690 41 K HA 0.807 5.128 4.320 0.002 0.000 0.243 41 K C -1.813 174.593 176.600 -0.324 0.000 0.982 41 K CA -0.435 55.696 56.287 -0.261 0.000 0.955 41 K CB 1.109 33.460 32.500 -0.249 0.000 1.185 41 K HN 0.715 nan 8.250 nan 0.000 0.467 42 A N 3.822 126.653 122.820 0.019 0.000 2.506 42 A HA 0.600 4.921 4.320 0.002 0.000 0.320 42 A C 1.000 178.598 177.584 0.024 0.000 1.424 42 A CA 0.426 52.449 52.037 -0.023 0.000 1.044 42 A CB -0.434 18.593 19.000 0.045 0.000 1.140 42 A HN 1.143 nan 8.150 nan 0.000 0.538 43 G N 2.429 111.204 108.800 -0.042 0.000 2.596 43 G HA2 -0.340 3.622 3.960 0.002 0.000 0.304 43 G HA3 -0.340 3.622 3.960 0.002 0.000 0.304 43 G C 1.154 176.046 174.900 -0.014 0.000 1.189 43 G CA 0.614 45.704 45.100 -0.017 0.000 0.986 43 G HN 0.594 nan 8.290 nan 0.000 0.548 44 K N 0.239 120.642 120.400 0.005 0.000 2.366 44 K HA 0.215 4.536 4.320 0.002 0.000 0.198 44 K C 1.233 177.830 176.600 -0.006 0.000 1.044 44 K CA 0.677 56.964 56.287 -0.001 0.000 0.973 44 K CB -0.032 32.470 32.500 0.003 0.000 0.767 44 K HN 0.352 nan 8.250 nan 0.000 0.475 45 V N 2.804 122.721 119.914 0.005 0.000 2.356 45 V HA 0.077 4.199 4.120 0.002 0.000 0.258 45 V C 0.085 176.128 176.094 -0.085 0.000 1.065 45 V CA -0.250 62.015 62.300 -0.058 0.000 0.935 45 V CB 0.720 32.522 31.823 -0.036 0.000 1.061 45 V HN 0.015 nan 8.190 nan 0.000 0.484 46 S N 5.613 121.259 115.700 -0.090 0.000 2.489 46 S HA 0.593 5.064 4.470 0.002 0.000 0.277 46 S C -0.412 174.086 174.600 -0.170 0.000 1.230 46 S CA -0.243 57.926 58.200 -0.053 0.000 1.053 46 S CB 0.331 63.582 63.200 0.085 0.000 0.955 46 S HN 0.460 nan 8.310 nan 0.000 0.488 47 F N 2.785 122.584 119.950 -0.251 0.000 2.410 47 F HA 0.453 4.981 4.527 0.002 0.000 0.349 47 F C 0.000 175.388 175.800 -0.686 0.000 1.117 47 F CA -0.656 57.119 58.000 -0.376 0.000 1.104 47 F CB 0.683 39.329 39.000 -0.589 0.000 1.122 47 F HN 0.504 nan 8.300 nan 0.000 0.483 48 Y N 1.497 121.763 120.300 -0.056 0.000 2.509 48 Y HA 0.463 5.014 4.550 0.002 0.000 0.341 48 Y C -0.096 176.009 175.900 0.342 0.000 1.038 48 Y CA -0.946 57.206 58.100 0.086 0.000 1.089 48 Y CB 1.889 40.387 38.460 0.065 0.000 1.241 48 Y HN 0.489 nan 8.280 nan 0.000 0.468 49 Q N 0.994 121.128 119.800 0.557 0.000 2.416 49 Q HA 0.757 5.098 4.340 0.002 0.000 0.279 49 Q C -0.745 175.415 176.000 0.267 0.000 1.101 49 Q CA -0.623 55.427 55.803 0.412 0.000 0.830 49 Q CB 2.606 31.548 28.738 0.339 0.000 1.402 49 Q HN 0.980 nan 8.270 nan 0.000 0.445 50 G N 1.695 110.611 108.800 0.193 0.000 2.406 50 G HA2 0.010 3.971 3.960 0.002 0.000 0.680 50 G HA3 0.010 3.971 3.960 0.002 0.000 0.680 50 G C -1.760 173.189 174.900 0.081 0.000 1.338 50 G CA -0.374 44.799 45.100 0.122 0.000 0.941 50 G HN 0.821 nan 8.290 nan 0.000 0.633 51 D N -0.140 120.293 120.400 0.054 0.000 2.277 51 D HA 0.578 5.219 4.640 0.002 0.000 0.250 51 D C 1.580 177.791 176.300 -0.148 0.000 1.032 51 D CA -0.806 53.192 54.000 -0.002 0.000 0.947 51 D CB 1.445 42.378 40.800 0.222 0.000 1.159 51 D HN 0.611 nan 8.370 nan 0.000 0.460 52 L N 1.425 122.477 121.223 -0.286 0.000 1.963 52 L HA -0.249 4.092 4.340 0.002 0.000 0.220 52 L C 1.517 178.106 176.870 -0.468 0.000 1.076 52 L CA 2.855 57.385 54.840 -0.517 0.000 0.772 52 L CB -1.231 40.536 42.059 -0.486 0.000 0.892 52 L HN 0.730 nan 8.230 nan 0.000 0.435 53 D N -1.336 118.870 120.400 -0.324 0.000 2.133 53 D HA -0.229 4.413 4.640 0.002 0.000 0.192 53 D C 1.881 178.071 176.300 -0.183 0.000 1.001 53 D CA 2.170 55.991 54.000 -0.300 0.000 0.844 53 D CB -1.074 39.775 40.800 0.080 0.000 0.944 53 D HN 0.287 nan 8.370 nan 0.000 0.447 54 V N 0.373 120.227 119.914 -0.101 0.000 2.270 54 V HA -0.195 3.927 4.120 0.002 0.000 0.245 54 V C 2.796 178.847 176.094 -0.071 0.000 1.043 54 V CA 1.437 63.712 62.300 -0.042 0.000 1.014 54 V CB -0.807 31.005 31.823 -0.018 0.000 0.645 54 V HN 0.212 nan 8.190 nan 0.000 0.447 55 L N -0.491 120.637 121.223 -0.157 0.000 1.997 55 L HA -0.271 4.070 4.340 0.002 0.000 0.216 55 L C 2.390 179.150 176.870 -0.183 0.000 1.074 55 L CA 2.034 56.757 54.840 -0.194 0.000 0.763 55 L CB -0.592 41.274 42.059 -0.321 0.000 0.890 55 L HN 0.254 nan 8.230 nan 0.000 0.434 56 I N -0.544 119.840 120.570 -0.310 0.000 2.091 56 I HA -0.377 3.794 4.170 0.002 0.000 0.239 56 I C 2.451 178.501 176.117 -0.111 0.000 1.061 56 I CA 1.595 62.723 61.300 -0.288 0.000 1.317 56 I CB -0.605 37.090 38.000 -0.510 0.000 1.031 56 I HN 0.421 nan 8.210 nan 0.000 0.401 57 N N 0.536 119.205 118.700 -0.051 0.000 2.247 57 N HA -0.260 4.482 4.740 0.002 0.000 0.189 57 N C 1.741 177.287 175.510 0.060 0.000 1.009 57 N CA 1.859 54.938 53.050 0.048 0.000 0.872 57 N CB -0.064 38.474 38.487 0.085 0.000 0.980 57 N HN 0.431 nan 8.380 nan 0.000 0.436 58 F N 0.227 120.125 119.950 -0.086 0.000 2.343 58 F HA 0.213 4.741 4.527 0.002 0.000 0.286 58 F C 2.084 177.825 175.800 -0.098 0.000 1.057 58 F CA 0.107 58.064 58.000 -0.072 0.000 1.365 58 F CB -0.291 38.673 39.000 -0.061 0.000 1.114 58 F HN -0.128 nan 8.300 nan 0.000 0.545 59 L N 0.631 121.903 121.223 0.082 0.000 2.217 59 L HA -0.057 4.284 4.340 0.002 0.000 0.211 59 L C 0.073 176.838 176.870 -0.174 0.000 1.107 59 L CA 0.900 55.685 54.840 -0.091 0.000 0.783 59 L CB -0.826 41.164 42.059 -0.114 0.000 0.919 59 L HN 0.162 nan 8.230 nan 0.000 0.442 60 E N -0.182 119.937 120.200 -0.136 0.000 2.560 60 E HA -0.174 4.177 4.350 0.002 0.000 0.158 60 E C -2.263 174.283 176.600 -0.089 0.000 1.709 60 E CA -0.380 55.957 56.400 -0.105 0.000 0.653 60 E CB -1.205 28.419 29.700 -0.127 0.000 1.090 60 E HN 0.311 nan 8.360 nan 0.000 0.355 61 P HA 0.221 nan 4.420 nan 0.000 0.283 61 P C -0.057 177.228 177.300 -0.024 0.000 1.278 61 P CA -0.415 62.646 63.100 -0.065 0.000 0.834 61 P CB 0.958 32.602 31.700 -0.092 0.000 1.150 62 D N -0.853 119.540 120.400 -0.012 0.000 2.323 62 D HA 0.078 4.719 4.640 0.002 0.000 0.218 62 D C 0.200 176.507 176.300 0.012 0.000 0.973 62 D CA 1.048 55.058 54.000 0.017 0.000 0.890 62 D CB 0.344 41.157 40.800 0.021 0.000 1.011 62 D HN 0.065 nan 8.370 nan 0.000 0.499 63 V N 2.215 122.124 119.914 -0.007 0.000 2.540 63 V HA 0.367 4.489 4.120 0.002 0.000 0.302 63 V C -0.500 175.574 176.094 -0.033 0.000 1.035 63 V CA -1.019 61.274 62.300 -0.012 0.000 0.873 63 V CB 1.945 33.761 31.823 -0.012 0.000 0.992 63 V HN -0.012 nan 8.190 nan 0.000 0.428 64 L N 3.775 124.973 121.223 -0.042 0.000 2.322 64 L HA 0.870 5.211 4.340 0.002 0.000 0.281 64 L C -0.359 176.479 176.870 -0.054 0.000 1.014 64 L CA -0.548 54.254 54.840 -0.065 0.000 0.815 64 L CB 1.590 43.579 42.059 -0.116 0.000 1.247 64 L HN 0.291 nan 8.230 nan 0.000 0.421 65 V N 2.580 122.476 119.914 -0.030 0.000 2.649 65 V HA 0.337 4.458 4.120 0.002 0.000 0.292 65 V C -0.011 176.070 176.094 -0.022 0.000 1.055 65 V CA -0.142 62.140 62.300 -0.030 0.000 1.023 65 V CB 1.227 33.050 31.823 0.001 0.000 0.992 65 V HN 0.945 nan 8.190 nan 0.000 0.480 66 N N 3.053 121.715 118.700 -0.062 0.000 2.372 66 N HA 0.531 5.273 4.740 0.002 0.000 0.285 66 N C -0.389 175.095 175.510 -0.043 0.000 1.008 66 N CA -0.400 52.618 53.050 -0.055 0.000 0.880 66 N CB 1.800 40.211 38.487 -0.127 0.000 1.239 66 N HN 0.816 nan 8.380 nan 0.000 0.484 67 A N 2.682 125.492 122.820 -0.017 0.000 2.671 67 A HA 0.634 4.956 4.320 0.002 0.000 0.306 67 A C 0.240 177.803 177.584 -0.036 0.000 1.473 67 A CA -0.298 51.716 52.037 -0.037 0.000 1.155 67 A CB -1.033 17.936 19.000 -0.052 0.000 1.123 67 A HN 0.806 nan 8.150 nan 0.000 0.545 68 A N 3.117 125.936 122.820 -0.003 0.000 2.261 68 A HA 0.766 5.087 4.320 0.002 0.000 0.323 68 A C 0.143 177.768 177.584 0.068 0.000 1.107 68 A CA -0.791 51.277 52.037 0.051 0.000 0.883 68 A CB 0.543 19.587 19.000 0.075 0.000 1.251 68 A HN 0.875 nan 8.150 nan 0.000 0.502 69 N N -0.670 118.081 118.700 0.084 0.000 2.432 69 N HA 0.384 5.125 4.740 0.002 0.000 0.292 69 N C 0.940 176.518 175.510 0.113 0.000 1.193 69 N CA -0.033 53.139 53.050 0.203 0.000 0.878 69 N CB 0.801 39.403 38.487 0.192 0.000 1.252 69 N HN 0.602 nan 8.380 nan 0.000 0.520 70 G N 0.470 109.344 108.800 0.123 0.000 2.586 70 G HA2 -0.339 3.622 3.960 0.002 0.000 0.218 70 G HA3 -0.339 3.622 3.960 0.002 0.000 0.218 70 G C 0.618 175.545 174.900 0.046 0.000 1.216 70 G CA 1.134 46.272 45.100 0.064 0.000 0.786 70 G HN 0.682 nan 8.290 nan 0.000 0.583 71 D N 0.086 120.509 120.400 0.038 0.000 2.354 71 D HA -0.026 4.615 4.640 0.002 0.000 0.216 71 D C 1.842 178.127 176.300 -0.024 0.000 0.970 71 D CA 0.361 54.371 54.000 0.017 0.000 0.905 71 D CB -0.160 40.647 40.800 0.013 0.000 0.903 71 D HN 0.351 nan 8.370 nan 0.000 0.508 72 L N -0.955 120.230 121.223 -0.063 0.000 4.625 72 L HA -0.274 4.067 4.340 0.002 0.000 0.428 72 L C -0.291 176.283 176.870 -0.493 0.000 1.129 72 L CA 0.240 54.956 54.840 -0.206 0.000 0.978 72 L CB -0.598 41.415 42.059 -0.076 0.000 2.043 72 L HN 0.154 nan 8.230 nan 0.000 0.847 73 R N 1.050 121.382 120.500 -0.281 0.000 2.343 73 R HA 0.176 4.518 4.340 0.002 0.000 0.326 73 R C 0.201 176.350 176.300 -0.252 0.000 1.055 73 R CA -0.113 55.841 56.100 -0.245 0.000 0.961 73 R CB -0.034 30.216 30.300 -0.083 0.000 0.978 73 R HN 0.150 nan 8.270 nan 0.000 0.443 74 H N 2.899 121.986 119.070 0.029 0.000 2.923 74 H HA 0.075 4.633 4.556 0.002 0.000 0.251 74 H C 1.067 176.406 175.328 0.018 0.000 1.741 74 H CA -0.241 55.818 56.048 0.019 0.000 1.387 74 H CB 0.235 30.014 29.762 0.030 0.000 1.740 74 H HN 0.221 nan 8.280 nan 0.000 0.544 75 V N 1.081 121.042 119.914 0.078 0.000 2.825 75 V HA 0.168 4.290 4.120 0.002 0.000 0.246 75 V C 1.510 177.625 176.094 0.035 0.000 1.068 75 V CA 1.238 63.565 62.300 0.044 0.000 1.088 75 V CB 0.512 32.343 31.823 0.015 0.000 0.733 75 V HN 0.761 nan 8.190 nan 0.000 0.468 76 G N -2.424 106.393 108.800 0.027 0.000 2.687 76 G HA2 0.564 4.525 3.960 0.002 0.000 0.291 76 G HA3 0.564 4.525 3.960 0.002 0.000 0.291 76 G C 0.169 175.078 174.900 0.014 0.000 1.420 76 G CA 0.184 45.288 45.100 0.007 0.000 0.796 76 G HN 0.675 nan 8.290 nan 0.000 0.485 77 G N -1.218 107.579 108.800 -0.006 0.000 2.602 77 G HA2 -0.162 3.800 3.960 0.002 0.000 0.306 77 G HA3 -0.162 3.800 3.960 0.002 0.000 0.306 77 G C 1.378 176.370 174.900 0.154 0.000 1.301 77 G CA 1.463 46.577 45.100 0.024 0.000 0.974 77 G HN 1.540 nan 8.290 nan 0.000 0.547 78 V N 1.078 121.130 119.914 0.230 0.000 2.332 78 V HA -0.094 4.027 4.120 0.002 0.000 0.248 78 V C 3.466 179.658 176.094 0.163 0.000 1.055 78 V CA 3.511 65.993 62.300 0.303 0.000 1.038 78 V CB -1.575 30.404 31.823 0.259 0.000 0.651 78 V HN 1.441 nan 8.190 nan 0.000 0.450 79 A N 0.637 123.512 122.820 0.092 0.000 1.859 79 A HA -0.318 4.004 4.320 0.002 0.000 0.217 79 A C 2.309 179.928 177.584 0.059 0.000 1.198 79 A CA 2.525 54.593 52.037 0.051 0.000 0.629 79 A CB -0.681 18.394 19.000 0.124 0.000 0.830 79 A HN 0.462 nan 8.150 nan 0.000 0.446 80 R N 0.359 120.918 120.500 0.098 0.000 2.112 80 R HA -0.170 4.171 4.340 0.002 0.000 0.242 80 R C 2.161 178.520 176.300 0.098 0.000 1.137 80 R CA 2.497 58.656 56.100 0.098 0.000 0.944 80 R CB -1.376 28.969 30.300 0.076 0.000 0.857 80 R HN 0.462 nan 8.270 nan 0.000 0.435 81 A N 0.562 123.459 122.820 0.128 0.000 1.873 81 A HA -0.181 4.140 4.320 0.002 0.000 0.218 81 A C 2.491 180.140 177.584 0.109 0.000 1.193 81 A CA 2.085 54.210 52.037 0.146 0.000 0.629 81 A CB -0.822 18.316 19.000 0.229 0.000 0.826 81 A HN 0.417 nan 8.150 nan 0.000 0.447 82 I N -0.447 120.158 120.570 0.059 0.000 2.127 82 I HA -0.290 3.881 4.170 0.002 0.000 0.241 82 I C 2.388 178.549 176.117 0.073 0.000 1.075 82 I CA 1.900 63.220 61.300 0.034 0.000 1.334 82 I CB -0.573 37.398 38.000 -0.049 0.000 1.040 82 I HN 0.375 nan 8.210 nan 0.000 0.405 83 D N 0.876 121.282 120.400 0.009 0.000 2.133 83 D HA -0.175 4.466 4.640 0.002 0.000 0.192 83 D C 2.166 178.514 176.300 0.079 0.000 1.001 83 D CA 1.465 55.481 54.000 0.027 0.000 0.844 83 D CB -0.112 40.723 40.800 0.059 0.000 0.944 83 D HN 0.091 nan 8.370 nan 0.000 0.447 84 V N 0.148 120.123 119.914 0.101 0.000 2.332 84 V HA -0.219 3.903 4.120 0.002 0.000 0.248 84 V C 2.266 178.435 176.094 0.125 0.000 1.055 84 V CA 1.712 64.073 62.300 0.103 0.000 1.038 84 V CB -0.724 31.165 31.823 0.109 0.000 0.651 84 V HN 0.222 nan 8.190 nan 0.000 0.450 85 F N 2.012 121.961 119.950 -0.001 0.000 2.126 85 F HA -0.235 4.294 4.527 0.002 0.000 0.299 85 F C 2.639 178.434 175.800 -0.009 0.000 1.096 85 F CA 2.153 60.146 58.000 -0.011 0.000 1.255 85 F CB -0.698 38.283 39.000 -0.032 0.000 0.997 85 F HN 0.315 nan 8.300 nan 0.000 0.479 86 T N -2.150 112.417 114.554 0.022 0.000 3.118 86 T HA 0.207 4.558 4.350 0.002 0.000 0.260 86 T C 1.524 176.185 174.700 -0.066 0.000 1.139 86 T CA 0.606 62.666 62.100 -0.066 0.000 1.085 86 T CB -0.867 68.020 68.868 0.032 0.000 0.934 86 T HN 0.812 nan 8.240 nan 0.000 0.518 87 G N 0.343 109.118 108.800 -0.042 0.000 2.225 87 G HA2 0.161 4.123 3.960 0.002 0.000 0.264 87 G HA3 0.161 4.123 3.960 0.002 0.000 0.264 87 G C 1.049 175.951 174.900 0.002 0.000 1.060 87 G CA 0.394 45.477 45.100 -0.029 0.000 0.833 87 G HN 1.740 nan 8.290 nan 0.000 0.498 88 G N -0.954 107.863 108.800 0.028 0.000 2.258 88 G HA2 -0.320 3.641 3.960 0.002 0.000 0.233 88 G HA3 -0.320 3.641 3.960 0.002 0.000 0.233 88 G C 1.300 176.234 174.900 0.056 0.000 1.006 88 G CA 1.037 46.165 45.100 0.046 0.000 0.620 88 G HN 0.976 nan 8.290 nan 0.000 0.511 89 K N -0.190 120.233 120.400 0.039 0.000 2.009 89 K HA 0.009 4.330 4.320 0.002 0.000 0.210 89 K C 2.399 179.053 176.600 0.090 0.000 1.049 89 K CA 1.649 57.965 56.287 0.048 0.000 0.929 89 K CB -0.321 32.194 32.500 0.025 0.000 0.714 89 K HN 0.365 nan 8.250 nan 0.000 0.440 90 L N 1.451 122.728 121.223 0.091 0.000 1.991 90 L HA -0.311 4.030 4.340 0.002 0.000 0.221 90 L C 2.044 179.053 176.870 0.231 0.000 1.079 90 L CA 2.114 57.029 54.840 0.125 0.000 0.778 90 L CB -1.241 40.800 42.059 -0.031 0.000 0.893 90 L HN 0.200 nan 8.230 nan 0.000 0.437 91 T N -0.189 114.504 114.554 0.232 0.000 2.652 91 T HA -0.208 4.143 4.350 0.002 0.000 0.267 91 T C 1.871 176.682 174.700 0.185 0.000 1.039 91 T CA 1.806 64.072 62.100 0.277 0.000 1.153 91 T CB -0.168 68.825 68.868 0.208 0.000 0.863 91 T HN 0.360 nan 8.240 nan 0.000 0.428 92 K N 0.532 121.005 120.400 0.122 0.000 2.089 92 K HA -0.134 4.188 4.320 0.002 0.000 0.210 92 K C 2.518 179.161 176.600 0.072 0.000 1.048 92 K CA 1.070 57.404 56.287 0.079 0.000 0.926 92 K CB -0.126 32.403 32.500 0.049 0.000 0.714 92 K HN 0.159 nan 8.250 nan 0.000 0.448 93 R N 0.498 121.049 120.500 0.086 0.000 2.073 93 R HA -0.002 4.339 4.340 0.002 0.000 0.229 93 R C 2.435 178.772 176.300 0.062 0.000 1.120 93 R CA 1.080 57.179 56.100 -0.002 0.000 0.967 93 R CB -0.733 29.538 30.300 -0.049 0.000 0.862 93 R HN 0.154 nan 8.270 nan 0.000 0.436 94 S N 1.422 117.315 115.700 0.320 0.000 2.359 94 S HA -0.126 4.346 4.470 0.002 0.000 0.224 94 S C 1.852 176.602 174.600 0.250 0.000 1.035 94 S CA 1.323 59.775 58.200 0.420 0.000 1.018 94 S CB -0.136 63.308 63.200 0.406 0.000 0.876 94 S HN 0.303 nan 8.310 nan 0.000 0.448 95 K N 1.272 121.766 120.400 0.157 0.000 2.063 95 K HA -0.170 4.152 4.320 0.002 0.000 0.208 95 K C 2.361 179.012 176.600 0.084 0.000 1.048 95 K CA 1.594 57.942 56.287 0.102 0.000 0.928 95 K CB -0.171 32.370 32.500 0.068 0.000 0.713 95 K HN 0.623 nan 8.250 nan 0.000 0.442 96 E N -0.122 120.114 120.200 0.061 0.000 2.106 96 E HA -0.242 4.109 4.350 0.002 0.000 0.192 96 E C 1.966 178.581 176.600 0.025 0.000 0.984 96 E CA 0.987 57.398 56.400 0.018 0.000 0.806 96 E CB -0.614 29.075 29.700 -0.019 0.000 0.750 96 E HN 0.364 nan 8.360 nan 0.000 0.458 97 Y N 2.406 122.671 120.300 -0.058 0.000 2.069 97 Y HA -0.240 4.311 4.550 0.002 0.000 0.278 97 Y C 2.167 178.084 175.900 0.029 0.000 1.175 97 Y CA 1.838 59.923 58.100 -0.025 0.000 1.134 97 Y CB -0.242 38.261 38.460 0.072 0.000 0.965 97 Y HN -0.058 nan 8.280 nan 0.000 0.498 98 L N 0.013 121.343 121.223 0.178 0.000 2.362 98 L HA -0.185 4.156 4.340 0.002 0.000 0.219 98 L C 2.279 179.137 176.870 -0.019 0.000 1.134 98 L CA 1.196 56.094 54.840 0.095 0.000 0.807 98 L CB -0.481 41.669 42.059 0.152 0.000 0.927 98 L HN 0.228 nan 8.230 nan 0.000 0.447 99 K N -0.189 120.193 120.400 -0.030 0.000 2.283 99 K HA -0.093 4.228 4.320 0.002 0.000 0.202 99 K C 1.609 178.162 176.600 -0.079 0.000 1.048 99 K CA 1.494 57.757 56.287 -0.041 0.000 0.948 99 K CB 0.146 32.629 32.500 -0.029 0.000 0.742 99 K HN 0.344 nan 8.250 nan 0.000 0.458 100 S N -1.887 113.726 115.700 -0.146 0.000 2.911 100 S HA 0.206 4.677 4.470 0.002 0.000 0.261 100 S C -0.132 174.325 174.600 -0.237 0.000 1.021 100 S CA -0.811 57.294 58.200 -0.158 0.000 1.222 100 S CB 0.782 63.898 63.200 -0.140 0.000 1.171 100 S HN -0.070 nan 8.310 nan 0.000 0.669 101 S N 1.981 117.457 115.700 -0.372 0.000 2.632 101 S HA 0.556 5.027 4.470 0.002 0.000 0.289 101 S C -0.886 173.566 174.600 -0.246 0.000 1.115 101 S CA -1.182 56.735 58.200 -0.473 0.000 0.889 101 S CB 1.569 64.032 63.200 -1.228 0.000 1.116 101 S HN 0.592 nan 8.310 nan 0.000 0.486 102 K N 0.658 121.001 120.400 -0.095 0.000 2.448 102 K HA 0.534 4.855 4.320 0.002 0.000 0.278 102 K C 0.212 176.899 176.600 0.144 0.000 1.009 102 K CA -0.445 55.860 56.287 0.030 0.000 0.995 102 K CB 0.201 32.735 32.500 0.057 0.000 0.917 102 K HN 0.566 nan 8.250 nan 0.000 0.481 103 A N 4.166 127.057 122.820 0.118 0.000 2.466 103 A HA 0.194 4.515 4.320 0.002 0.000 0.238 103 A C 0.090 177.760 177.584 0.142 0.000 1.074 103 A CA -0.496 51.631 52.037 0.150 0.000 0.774 103 A CB -0.146 18.905 19.000 0.086 0.000 1.015 103 A HN 0.784 nan 8.150 nan 0.000 0.498 104 I N 1.798 122.443 120.570 0.125 0.000 2.291 104 I HA 0.376 4.547 4.170 0.002 0.000 0.290 104 I C 0.757 176.897 176.117 0.038 0.000 1.050 104 I CA -0.026 61.318 61.300 0.073 0.000 1.245 104 I CB 0.903 38.922 38.000 0.032 0.000 1.405 104 I HN 0.663 nan 8.210 nan 0.000 0.478 105 A N 8.583 131.419 122.820 0.027 0.000 2.354 105 A HA 0.558 4.879 4.320 0.002 0.000 0.269 105 A C -2.318 175.259 177.584 -0.012 0.000 1.109 105 A CA -1.487 50.553 52.037 0.005 0.000 0.800 105 A CB -0.178 18.824 19.000 0.004 0.000 1.045 105 A HN 0.404 nan 8.150 nan 0.000 0.489 106 P HA 0.070 nan 4.420 nan 0.000 0.259 106 P C 0.979 178.255 177.300 -0.039 0.000 1.155 106 P CA 2.370 65.438 63.100 -0.053 0.000 0.759 106 P CB 0.254 31.893 31.700 -0.102 0.000 0.753 107 G N 1.566 110.343 108.800 -0.038 0.000 2.163 107 G HA2 -0.161 3.800 3.960 0.002 0.000 0.213 107 G HA3 -0.161 3.800 3.960 0.002 0.000 0.213 107 G C 0.020 174.902 174.900 -0.029 0.000 0.991 107 G CA -0.519 44.560 45.100 -0.035 0.000 0.653 107 G HN 0.581 nan 8.290 nan 0.000 0.518 108 N N 0.063 118.747 118.700 -0.027 0.000 2.312 108 N HA 0.801 5.542 4.740 0.002 0.000 0.296 108 N C -0.170 175.315 175.510 -0.041 0.000 1.193 108 N CA 0.254 53.290 53.050 -0.022 0.000 0.773 108 N CB 2.205 40.691 38.487 -0.001 0.000 1.435 108 N HN 0.719 nan 8.380 nan 0.000 0.484 109 A N 0.182 122.975 122.820 -0.046 0.000 2.435 109 A HA 0.810 5.131 4.320 0.002 0.000 0.296 109 A C -1.181 176.355 177.584 -0.080 0.000 1.147 109 A CA -0.553 51.437 52.037 -0.079 0.000 0.775 109 A CB 1.449 20.399 19.000 -0.082 0.000 1.340 109 A HN 0.325 nan 8.150 nan 0.000 0.427 110 V N 1.098 120.921 119.914 -0.152 0.000 2.655 110 V HA 0.335 4.457 4.120 0.002 0.000 0.301 110 V C -1.071 174.913 176.094 -0.183 0.000 1.082 110 V CA -0.321 61.898 62.300 -0.136 0.000 0.899 110 V CB 1.466 33.161 31.823 -0.214 0.000 1.014 110 V HN 0.875 nan 8.190 nan 0.000 0.429 111 L N 5.946 127.154 121.223 -0.025 0.000 2.319 111 L HA 0.594 4.935 4.340 0.002 0.000 0.280 111 L C -0.972 176.043 176.870 0.242 0.000 1.099 111 L CA 0.532 55.379 54.840 0.011 0.000 0.828 111 L CB 0.268 42.348 42.059 0.036 0.000 1.150 111 L HN 0.401 nan 8.230 nan 0.000 0.442 112 F N 3.538 123.463 119.950 -0.041 0.000 2.408 112 F HA 0.453 4.981 4.527 0.002 0.000 0.344 112 F C 0.614 176.406 175.800 -0.013 0.000 1.112 112 F CA -1.029 56.959 58.000 -0.019 0.000 1.096 112 F CB 0.781 39.769 39.000 -0.019 0.000 1.129 112 F HN 0.535 nan 8.300 nan 0.000 0.486 113 E N 2.363 122.665 120.200 0.169 0.000 2.277 113 E HA 0.172 4.523 4.350 0.002 0.000 0.274 113 E C -0.133 176.495 176.600 0.046 0.000 1.022 113 E CA -0.697 55.748 56.400 0.075 0.000 0.853 113 E CB 0.611 30.330 29.700 0.032 0.000 1.086 113 E HN 0.443 nan 8.360 nan 0.000 0.397 114 N N 1.135 119.844 118.700 0.015 0.000 2.702 114 N HA -0.194 4.548 4.740 0.002 0.000 0.261 114 N C 0.827 176.355 175.510 0.029 0.000 0.965 114 N CA 0.207 53.259 53.050 0.002 0.000 0.795 114 N CB -0.982 37.480 38.487 -0.042 0.000 0.909 114 N HN 0.255 nan 8.380 nan 0.000 0.546 115 V N -0.773 119.181 119.914 0.067 0.000 2.332 115 V HA -0.156 3.966 4.120 0.002 0.000 0.248 115 V C 1.534 177.652 176.094 0.040 0.000 1.055 115 V CA 1.689 64.035 62.300 0.076 0.000 1.038 115 V CB -0.099 31.794 31.823 0.118 0.000 0.651 115 V HN 0.379 nan 8.190 nan 0.000 0.450 116 L N -0.741 120.504 121.223 0.038 0.000 2.301 116 L HA 0.495 4.836 4.340 0.002 0.000 0.264 116 L C -0.092 176.797 176.870 0.031 0.000 1.016 116 L CA -1.003 53.846 54.840 0.015 0.000 0.821 116 L CB 1.620 43.677 42.059 -0.004 0.000 1.346 116 L HN -0.059 nan 8.230 nan 0.000 0.429 117 E N 0.540 120.759 120.200 0.032 0.000 2.606 117 E HA -0.081 4.271 4.350 0.002 0.000 0.248 117 E C -0.137 176.556 176.600 0.155 0.000 1.005 117 E CA 0.865 57.308 56.400 0.073 0.000 0.946 117 E CB -0.258 29.490 29.700 0.081 0.000 0.928 117 E HN 0.527 nan 8.360 nan 0.000 0.494 118 H N 1.094 120.168 119.070 0.006 0.000 3.047 118 H HA -0.193 4.365 4.556 0.002 0.000 0.263 118 H C -0.691 174.646 175.328 0.014 0.000 1.168 118 H CA 1.011 57.063 56.048 0.007 0.000 1.152 118 H CB -0.839 28.923 29.762 0.000 0.000 1.278 118 H HN 0.280 nan 8.280 nan 0.000 0.339 119 L N 1.135 122.416 121.223 0.097 0.000 2.372 119 L HA 0.558 4.899 4.340 0.002 0.000 0.274 119 L C -0.342 176.562 176.870 0.058 0.000 0.988 119 L CA -0.080 54.809 54.840 0.082 0.000 0.833 119 L CB 1.641 43.765 42.059 0.108 0.000 1.236 119 L HN 0.066 nan 8.230 nan 0.000 0.410 120 S N 3.524 119.249 115.700 0.042 0.000 2.654 120 S HA 0.769 5.241 4.470 0.002 0.000 0.283 120 S C -0.412 174.202 174.600 0.022 0.000 1.180 120 S CA -0.519 57.706 58.200 0.041 0.000 1.021 120 S CB 2.258 65.477 63.200 0.031 0.000 1.018 120 S HN 0.428 nan 8.310 nan 0.000 0.532 121 V N 2.630 122.555 119.914 0.018 0.000 2.444 121 V HA 0.403 4.525 4.120 0.002 0.000 0.294 121 V C -0.693 175.316 176.094 -0.142 0.000 1.022 121 V CA -0.621 61.645 62.300 -0.058 0.000 0.850 121 V CB 1.440 33.221 31.823 -0.071 0.000 0.992 121 V HN 0.742 nan 8.190 nan 0.000 0.426 122 L N 5.754 126.894 121.223 -0.139 0.000 2.264 122 L HA 0.489 4.830 4.340 0.002 0.000 0.287 122 L C 0.357 177.091 176.870 -0.227 0.000 1.039 122 L CA 0.008 54.745 54.840 -0.172 0.000 0.829 122 L CB 0.471 42.473 42.059 -0.095 0.000 1.211 122 L HN 0.580 nan 8.230 nan 0.000 0.427 123 N N 5.264 123.741 118.700 -0.371 0.000 2.399 123 N HA 0.238 4.979 4.740 0.002 0.000 0.259 123 N C -0.492 174.901 175.510 -0.194 0.000 1.160 123 N CA 0.005 52.869 53.050 -0.310 0.000 0.946 123 N CB 1.264 39.479 38.487 -0.452 0.000 1.156 123 N HN 0.639 nan 8.380 nan 0.000 0.489 124 A N 2.704 125.449 122.820 -0.125 0.000 2.288 124 A HA 0.441 4.763 4.320 0.002 0.000 0.320 124 A C -0.008 177.546 177.584 -0.050 0.000 1.217 124 A CA -0.626 51.352 52.037 -0.098 0.000 0.840 124 A CB 0.953 19.883 19.000 -0.116 0.000 1.179 124 A HN 0.379 nan 8.150 nan 0.000 0.504 125 V N 3.575 123.472 119.914 -0.027 0.000 2.294 125 V HA 0.492 4.613 4.120 0.002 0.000 0.272 125 V C 1.078 177.199 176.094 0.045 0.000 1.027 125 V CA -0.041 62.288 62.300 0.049 0.000 0.823 125 V CB 0.888 32.741 31.823 0.049 0.000 1.030 125 V HN 1.106 nan 8.190 nan 0.000 0.457 126 G N 6.653 115.524 108.800 0.118 0.000 2.599 126 G HA2 0.504 4.465 3.960 0.002 0.000 0.264 126 G HA3 0.504 4.465 3.960 0.002 0.000 0.264 126 G C -2.493 172.413 174.900 0.011 0.000 1.200 126 G CA -0.986 44.160 45.100 0.077 0.000 0.896 126 G HN 0.523 nan 8.290 nan 0.000 0.536 127 P HA 0.213 nan 4.420 nan 0.000 0.274 127 P C -0.550 176.544 177.300 -0.344 0.000 1.246 127 P CA -0.513 62.464 63.100 -0.206 0.000 0.795 127 P CB 1.186 32.824 31.700 -0.104 0.000 1.006 128 R N 1.607 121.797 120.500 -0.517 0.000 2.428 128 R HA 0.232 4.573 4.340 0.002 0.000 0.294 128 R C 0.176 176.388 176.300 -0.147 0.000 1.000 128 R CA -0.682 55.142 56.100 -0.460 0.000 0.960 128 R CB 0.353 30.291 30.300 -0.603 0.000 1.076 128 R HN 0.378 nan 8.270 nan 0.000 0.475 129 N N 1.788 120.474 118.700 -0.024 0.000 2.412 129 N HA 0.027 4.768 4.740 0.002 0.000 0.258 129 N C 0.400 175.895 175.510 -0.026 0.000 1.236 129 N CA 2.009 55.054 53.050 -0.007 0.000 0.882 129 N CB 0.608 39.110 38.487 0.025 0.000 1.066 129 N HN 0.817 nan 8.380 nan 0.000 0.465 130 G N 1.476 110.261 108.800 -0.026 0.000 2.132 130 G HA2 -0.218 3.743 3.960 0.002 0.000 0.228 130 G HA3 -0.218 3.743 3.960 0.002 0.000 0.228 130 G C -0.275 174.601 174.900 -0.041 0.000 1.000 130 G CA 0.144 45.228 45.100 -0.026 0.000 0.693 130 G HN 0.667 nan 8.290 nan 0.000 0.515 131 D N 0.202 120.568 120.400 -0.057 0.000 2.511 131 D HA 0.639 5.280 4.640 0.002 0.000 0.276 131 D C 1.277 177.551 176.300 -0.043 0.000 1.220 131 D CA 0.453 54.415 54.000 -0.064 0.000 1.077 131 D CB 0.791 41.533 40.800 -0.096 0.000 1.126 131 D HN 0.468 nan 8.370 nan 0.000 0.583 132 S N -1.041 114.635 115.700 -0.040 0.000 2.652 132 S HA 0.366 4.837 4.470 0.002 0.000 0.270 132 S C 0.288 174.873 174.600 -0.025 0.000 1.243 132 S CA -0.747 57.437 58.200 -0.027 0.000 0.999 132 S CB 0.967 64.153 63.200 -0.023 0.000 0.973 132 S HN 0.460 nan 8.310 nan 0.000 0.544 133 R N -0.185 120.306 120.500 -0.015 0.000 3.387 133 R HA -0.148 4.193 4.340 0.002 0.000 0.254 133 R C 0.879 177.173 176.300 -0.010 0.000 1.006 133 R CA 0.523 56.617 56.100 -0.009 0.000 0.677 133 R CB -2.142 28.153 30.300 -0.008 0.000 1.063 133 R HN 0.577 nan 8.270 nan 0.000 0.453 134 V N -0.515 119.392 119.914 -0.011 0.000 2.282 134 V HA -0.321 3.800 4.120 0.002 0.000 0.249 134 V C 2.350 178.449 176.094 0.009 0.000 1.057 134 V CA 2.297 64.591 62.300 -0.010 0.000 1.032 134 V CB -0.323 31.496 31.823 -0.006 0.000 0.645 134 V HN 0.476 nan 8.190 nan 0.000 0.447 135 E N 0.263 120.473 120.200 0.017 0.000 2.028 135 E HA -0.143 4.208 4.350 0.002 0.000 0.191 135 E C 2.374 178.998 176.600 0.040 0.000 0.988 135 E CA 1.288 57.708 56.400 0.033 0.000 0.799 135 E CB -0.508 29.209 29.700 0.029 0.000 0.755 135 E HN 0.627 nan 8.360 nan 0.000 0.447 136 G N 1.723 110.539 108.800 0.027 0.000 2.446 136 G HA2 -0.302 3.660 3.960 0.002 0.000 0.217 136 G HA3 -0.302 3.660 3.960 0.002 0.000 0.217 136 G C 1.488 176.403 174.900 0.025 0.000 1.168 136 G CA 1.026 46.142 45.100 0.027 0.000 0.771 136 G HN 0.164 nan 8.290 nan 0.000 0.551 137 K N -0.049 120.357 120.400 0.010 0.000 1.987 137 K HA -0.034 4.287 4.320 0.002 0.000 0.216 137 K C 2.519 179.116 176.600 -0.005 0.000 1.051 137 K CA 1.201 57.485 56.287 -0.005 0.000 0.942 137 K CB -0.561 31.925 32.500 -0.023 0.000 0.722 137 K HN 0.228 nan 8.250 nan 0.000 0.444 138 L N 0.902 122.131 121.223 0.011 0.000 2.034 138 L HA -0.368 3.973 4.340 0.002 0.000 0.217 138 L C 2.781 179.702 176.870 0.086 0.000 1.077 138 L CA 1.352 56.205 54.840 0.023 0.000 0.769 138 L CB -0.562 41.570 42.059 0.121 0.000 0.890 138 L HN 0.445 nan 8.230 nan 0.000 0.435 139 C N -0.417 118.962 119.300 0.132 0.000 2.413 139 C HA -0.198 4.263 4.460 0.002 0.000 0.276 139 C C 2.479 177.540 174.990 0.118 0.000 1.236 139 C CA 1.424 60.544 59.018 0.170 0.000 1.735 139 C CB -1.335 26.470 27.740 0.108 0.000 2.031 139 C HN 0.578 nan 8.230 nan 0.000 0.474 140 N N 0.266 118.996 118.700 0.051 0.000 2.061 140 N HA -0.158 4.583 4.740 0.002 0.000 0.193 140 N C 1.505 177.010 175.510 -0.007 0.000 1.030 140 N CA 1.859 54.923 53.050 0.023 0.000 0.856 140 N CB -0.157 38.334 38.487 0.005 0.000 1.023 140 N HN 0.318 nan 8.380 nan 0.000 0.424 141 V N -0.055 119.815 119.914 -0.073 0.000 2.332 141 V HA -0.263 3.858 4.120 0.002 0.000 0.248 141 V C 1.505 177.495 176.094 -0.173 0.000 1.055 141 V CA 1.611 63.809 62.300 -0.170 0.000 1.038 141 V CB -0.823 30.820 31.823 -0.299 0.000 0.651 141 V HN 0.364 nan 8.190 nan 0.000 0.450 142 Y N 0.427 120.734 120.300 0.011 0.000 2.263 142 Y HA -0.140 4.412 4.550 0.002 0.000 0.292 142 Y C 2.444 178.350 175.900 0.010 0.000 1.130 142 Y CA 1.506 59.612 58.100 0.010 0.000 1.179 142 Y CB -0.565 37.904 38.460 0.015 0.000 0.998 142 Y HN 0.158 nan 8.280 nan 0.000 0.532 143 K N 0.954 121.441 120.400 0.144 0.000 2.044 143 K HA -0.213 4.109 4.320 0.002 0.000 0.210 143 K C 2.177 178.810 176.600 0.056 0.000 1.049 143 K CA 1.815 58.154 56.287 0.086 0.000 0.927 143 K CB -0.801 31.736 32.500 0.061 0.000 0.713 143 K HN 0.205 nan 8.250 nan 0.000 0.443 144 A N 0.637 123.475 122.820 0.029 0.000 1.898 144 A HA -0.068 4.253 4.320 0.002 0.000 0.216 144 A C 2.295 179.889 177.584 0.016 0.000 1.181 144 A CA 1.621 53.664 52.037 0.011 0.000 0.620 144 A CB -0.612 18.380 19.000 -0.014 0.000 0.819 144 A HN 0.367 nan 8.150 nan 0.000 0.442 145 I N -0.231 120.354 120.570 0.025 0.000 2.361 145 I HA -0.288 3.883 4.170 0.002 0.000 0.251 145 I C 2.933 179.079 176.117 0.049 0.000 1.133 145 I CA 1.056 62.378 61.300 0.038 0.000 1.413 145 I CB -0.587 37.463 38.000 0.083 0.000 1.073 145 I HN 0.393 nan 8.210 nan 0.000 0.424 146 A N 1.658 124.516 122.820 0.064 0.000 1.877 146 A HA -0.210 4.112 4.320 0.002 0.000 0.216 146 A C 2.289 179.893 177.584 0.033 0.000 1.186 146 A CA 1.555 53.622 52.037 0.051 0.000 0.620 146 A CB -0.472 18.562 19.000 0.056 0.000 0.822 146 A HN 0.372 nan 8.150 nan 0.000 0.443 147 K N -0.516 119.902 120.400 0.030 0.000 2.280 147 K HA -0.076 4.245 4.320 0.002 0.000 0.202 147 K C 0.764 177.374 176.600 0.017 0.000 1.047 147 K CA 0.551 56.852 56.287 0.022 0.000 0.942 147 K CB -0.886 31.627 32.500 0.021 0.000 0.739 147 K HN 0.527 nan 8.250 nan 0.000 0.457 148 C N 2.357 121.666 119.300 0.015 0.000 2.837 148 C HA 0.015 4.476 4.460 0.002 0.000 0.381 148 C C 0.597 175.593 174.990 0.010 0.000 1.298 148 C CA -0.485 58.540 59.018 0.010 0.000 2.083 148 C CB -0.130 27.613 27.740 0.005 0.000 2.664 148 C HN 0.353 nan 8.230 nan 0.000 0.736 149 D N 0.196 120.602 120.400 0.009 0.000 2.280 149 D HA 0.530 5.172 4.640 0.002 0.000 0.236 149 D C 0.566 176.870 176.300 0.007 0.000 1.082 149 D CA 1.561 55.566 54.000 0.009 0.000 0.834 149 D CB 1.110 41.917 40.800 0.011 0.000 1.100 149 D HN 1.024 nan 8.370 nan 0.000 0.486 150 G N 2.553 111.356 108.800 0.005 0.000 2.527 150 G HA2 -0.237 3.724 3.960 0.002 0.000 0.227 150 G HA3 -0.237 3.724 3.960 0.002 0.000 0.227 150 G C -0.172 174.725 174.900 -0.006 0.000 1.291 150 G CA -0.571 44.530 45.100 0.002 0.000 0.904 150 G HN 0.552 nan 8.290 nan 0.000 0.577 151 K N 0.687 121.079 120.400 -0.013 0.000 2.378 151 K HA 0.513 4.835 4.320 0.002 0.000 0.288 151 K C 0.612 177.193 176.600 -0.030 0.000 1.057 151 K CA 0.015 56.286 56.287 -0.026 0.000 0.971 151 K CB -0.142 32.334 32.500 -0.040 0.000 0.975 151 K HN 0.429 nan 8.250 nan 0.000 0.475 152 I N 5.070 125.622 120.570 -0.030 0.000 2.577 152 I HA 0.352 4.523 4.170 0.002 0.000 0.305 152 I C -0.398 175.690 176.117 -0.050 0.000 0.986 152 I CA -1.140 60.142 61.300 -0.030 0.000 1.189 152 I CB 1.357 39.351 38.000 -0.011 0.000 1.355 152 I HN 0.510 nan 8.210 nan 0.000 0.476 153 L N 4.189 125.381 121.223 -0.051 0.000 2.491 153 L HA 0.433 4.775 4.340 0.002 0.000 0.267 153 L C -1.015 175.862 176.870 0.012 0.000 0.971 153 L CA 0.078 54.878 54.840 -0.066 0.000 0.857 153 L CB 1.802 43.761 42.059 -0.166 0.000 1.226 153 L HN 0.638 nan 8.230 nan 0.000 0.408 154 T N 5.276 119.897 114.554 0.112 0.000 2.900 154 T HA 0.686 5.038 4.350 0.002 0.000 0.295 154 T C -2.799 172.072 174.700 0.286 0.000 1.044 154 T CA -1.610 60.598 62.100 0.180 0.000 0.995 154 T CB 2.241 71.177 68.868 0.113 0.000 1.072 154 T HN 0.384 nan 8.240 nan 0.000 0.473 155 P HA 0.387 nan 4.420 nan 0.000 0.282 155 P C -0.389 176.910 177.300 -0.001 0.000 1.287 155 P CA -0.636 62.365 63.100 -0.165 0.000 0.792 155 P CB 0.843 32.389 31.700 -0.255 0.000 1.163 156 L N -0.207 121.006 121.223 -0.018 0.000 2.453 156 L HA 0.325 4.666 4.340 0.002 0.000 0.261 156 L C 0.800 177.722 176.870 0.087 0.000 1.179 156 L CA -0.536 54.376 54.840 0.120 0.000 0.813 156 L CB -0.031 42.078 42.059 0.084 0.000 1.110 156 L HN 0.237 nan 8.230 nan 0.000 0.466 157 I N 0.617 121.281 120.570 0.158 0.000 2.460 157 I HA 0.202 4.374 4.170 0.002 0.000 0.298 157 I C 0.769 176.921 176.117 0.059 0.000 0.989 157 I CA 0.197 61.508 61.300 0.019 0.000 1.173 157 I CB 1.718 39.608 38.000 -0.183 0.000 1.338 157 I HN 0.715 nan 8.210 nan 0.000 0.456 158 S N 1.962 117.705 115.700 0.071 0.000 3.084 158 S HA -0.149 4.322 4.470 0.002 0.000 0.277 158 S C 1.104 175.766 174.600 0.103 0.000 1.295 158 S CA 0.790 59.097 58.200 0.179 0.000 1.170 158 S CB -0.899 62.416 63.200 0.193 0.000 1.412 158 S HN 0.552 nan 8.310 nan 0.000 0.669 159 V N 0.303 120.237 119.914 0.033 0.000 2.649 159 V HA 0.060 4.181 4.120 0.002 0.000 0.248 159 V C 2.171 178.259 176.094 -0.010 0.000 1.054 159 V CA 2.032 64.339 62.300 0.012 0.000 1.073 159 V CB -0.621 31.200 31.823 -0.003 0.000 0.699 159 V HN 0.653 nan 8.190 nan 0.000 0.463 160 G N -0.410 108.362 108.800 -0.047 0.000 3.197 160 G HA2 0.028 3.990 3.960 0.002 0.000 0.167 160 G HA3 0.028 3.990 3.960 0.002 0.000 0.167 160 G C 1.281 176.144 174.900 -0.062 0.000 1.914 160 G CA 0.218 45.281 45.100 -0.062 0.000 0.956 160 G HN 0.241 nan 8.290 nan 0.000 0.480 161 I N 0.108 120.604 120.570 -0.124 0.000 2.185 161 I HA -0.212 3.960 4.170 0.002 0.000 0.246 161 I C 2.559 178.717 176.117 0.068 0.000 1.088 161 I CA 1.192 62.447 61.300 -0.075 0.000 1.347 161 I CB -0.268 37.651 38.000 -0.135 0.000 1.041 161 I HN 0.092 nan 8.210 nan 0.000 0.415 162 F N 1.270 121.217 119.950 -0.005 0.000 2.408 162 F HA -0.068 4.460 4.527 0.002 0.000 0.300 162 F C 1.131 176.926 175.800 -0.008 0.000 1.090 162 F CA 0.309 58.304 58.000 -0.008 0.000 1.427 162 F CB -0.801 38.192 39.000 -0.010 0.000 1.070 162 F HN 0.034 nan 8.300 nan 0.000 0.549 163 K N 0.577 121.068 120.400 0.151 0.000 3.898 163 K HA -0.129 4.193 4.320 0.002 0.000 0.282 163 K C -1.103 175.537 176.600 0.067 0.000 1.014 163 K CA 0.134 56.468 56.287 0.079 0.000 0.848 163 K CB -1.833 30.705 32.500 0.064 0.000 1.469 163 K HN 0.027 nan 8.250 nan 0.000 0.446 164 V N 2.182 122.133 119.914 0.062 0.000 2.495 164 V HA 0.218 4.339 4.120 0.002 0.000 0.298 164 V C 0.786 176.889 176.094 0.016 0.000 1.031 164 V CA -1.083 61.242 62.300 0.042 0.000 0.871 164 V CB 1.953 33.810 31.823 0.058 0.000 0.988 164 V HN 0.196 nan 8.190 nan 0.000 0.432 165 K N 3.193 123.594 120.400 0.002 0.000 2.434 165 K HA -0.092 4.229 4.320 0.002 0.000 0.266 165 K C 1.200 177.776 176.600 -0.040 0.000 1.096 165 K CA 0.368 56.644 56.287 -0.018 0.000 1.182 165 K CB 0.148 32.638 32.500 -0.017 0.000 0.813 165 K HN 0.656 nan 8.250 nan 0.000 0.490 166 L N 3.901 125.090 121.223 -0.056 0.000 2.089 166 L HA -0.320 4.022 4.340 0.002 0.000 0.213 166 L C 1.698 178.463 176.870 -0.175 0.000 1.079 166 L CA 1.743 56.528 54.840 -0.091 0.000 0.758 166 L CB 0.028 42.030 42.059 -0.096 0.000 0.891 166 L HN 0.612 nan 8.230 nan 0.000 0.433 167 E N -0.700 119.381 120.200 -0.197 0.000 2.058 167 E HA -0.229 4.122 4.350 0.002 0.000 0.194 167 E C 2.095 178.543 176.600 -0.254 0.000 0.997 167 E CA 1.763 57.972 56.400 -0.317 0.000 0.801 167 E CB -0.517 29.100 29.700 -0.138 0.000 0.746 167 E HN 0.384 nan 8.360 nan 0.000 0.450 168 V N 0.549 120.396 119.914 -0.112 0.000 2.252 168 V HA -0.314 3.808 4.120 0.002 0.000 0.249 168 V C 2.366 178.433 176.094 -0.045 0.000 1.056 168 V CA 2.091 64.359 62.300 -0.054 0.000 1.022 168 V CB -0.924 30.893 31.823 -0.009 0.000 0.641 168 V HN 0.323 nan 8.190 nan 0.000 0.445 169 S N -0.358 115.327 115.700 -0.024 0.000 2.382 169 S HA -0.161 4.310 4.470 0.002 0.000 0.228 169 S C 1.892 176.455 174.600 -0.062 0.000 1.027 169 S CA 1.689 59.930 58.200 0.068 0.000 0.991 169 S CB -0.322 62.941 63.200 0.105 0.000 0.823 169 S HN 0.404 nan 8.310 nan 0.000 0.469 170 L N 1.798 122.899 121.223 -0.203 0.000 2.109 170 L HA 0.049 4.391 4.340 0.002 0.000 0.207 170 L C 2.465 179.144 176.870 -0.318 0.000 1.086 170 L CA 1.654 56.298 54.840 -0.327 0.000 0.760 170 L CB -1.045 40.656 42.059 -0.596 0.000 0.910 170 L HN 0.254 nan 8.230 nan 0.000 0.437 171 Q N -0.472 119.163 119.800 -0.275 0.000 1.956 171 Q HA -0.255 4.086 4.340 0.002 0.000 0.208 171 Q C 2.389 178.341 176.000 -0.080 0.000 0.998 171 Q CA 2.380 58.121 55.803 -0.103 0.000 0.855 171 Q CB -1.227 27.491 28.738 -0.032 0.000 0.928 171 Q HN 0.589 nan 8.270 nan 0.000 0.418 172 C N 1.080 120.337 119.300 -0.071 0.000 2.359 172 C HA -0.223 4.238 4.460 0.002 0.000 0.279 172 C C 2.849 177.684 174.990 -0.259 0.000 1.191 172 C CA 1.177 60.166 59.018 -0.048 0.000 1.764 172 C CB -1.580 26.241 27.740 0.134 0.000 2.026 172 C HN 0.627 nan 8.230 nan 0.000 0.442 173 L N 0.191 120.951 121.223 -0.772 0.000 2.030 173 L HA -0.280 4.062 4.340 0.002 0.000 0.222 173 L C 2.481 179.139 176.870 -0.353 0.000 1.082 173 L CA 2.061 56.246 54.840 -1.092 0.000 0.785 173 L CB -0.476 40.922 42.059 -1.101 0.000 0.895 173 L HN 0.305 nan 8.230 nan 0.000 0.439 174 L N 0.257 121.376 121.223 -0.173 0.000 1.994 174 L HA -0.271 4.070 4.340 0.002 0.000 0.208 174 L C 2.691 179.574 176.870 0.022 0.000 1.071 174 L CA 2.295 57.140 54.840 0.009 0.000 0.745 174 L CB -0.824 41.311 42.059 0.127 0.000 0.892 174 L HN 0.313 nan 8.230 nan 0.000 0.431 175 K N -1.206 119.204 120.400 0.015 0.000 2.089 175 K HA -0.223 4.099 4.320 0.002 0.000 0.210 175 K C 1.831 178.447 176.600 0.028 0.000 1.048 175 K CA 2.153 58.460 56.287 0.033 0.000 0.926 175 K CB -0.102 32.418 32.500 0.034 0.000 0.714 175 K HN 0.343 nan 8.250 nan 0.000 0.448 176 T N 0.087 114.648 114.554 0.012 0.000 2.925 176 T HA 0.026 4.378 4.350 0.002 0.000 0.245 176 T C 0.869 175.591 174.700 0.038 0.000 1.025 176 T CA 0.718 62.841 62.100 0.039 0.000 1.149 176 T CB 0.252 69.170 68.868 0.083 0.000 0.866 176 T HN -0.031 nan 8.240 nan 0.000 0.437 177 V N 4.207 124.132 119.914 0.018 0.000 2.670 177 V HA 0.013 4.135 4.120 0.002 0.000 0.344 177 V C 2.266 178.374 176.094 0.023 0.000 1.648 177 V CA 0.780 63.094 62.300 0.025 0.000 1.673 177 V CB -1.869 29.960 31.823 0.010 0.000 1.382 177 V HN 0.719 nan 8.190 nan 0.000 0.503 178 T N -2.135 112.437 114.554 0.029 0.000 2.699 178 T HA -0.201 4.150 4.350 0.002 0.000 0.268 178 T C 0.821 175.538 174.700 0.028 0.000 1.036 178 T CA 1.640 63.759 62.100 0.032 0.000 1.147 178 T CB -0.019 68.869 68.868 0.032 0.000 0.862 178 T HN 0.476 nan 8.240 nan 0.000 0.446 179 D N 0.537 120.952 120.400 0.024 0.000 2.363 179 D HA 0.521 5.162 4.640 0.002 0.000 0.258 179 D C -0.837 175.472 176.300 0.015 0.000 1.259 179 D CA -0.547 53.464 54.000 0.019 0.000 0.921 179 D CB 0.813 41.624 40.800 0.017 0.000 1.201 179 D HN 0.421 nan 8.370 nan 0.000 0.524 180 R N 1.849 122.356 120.500 0.012 0.000 3.070 180 R HA 0.212 4.553 4.340 0.002 0.000 0.249 180 R C -1.789 174.512 176.300 0.002 0.000 1.124 180 R CA -0.499 55.606 56.100 0.009 0.000 1.111 180 R CB 0.492 30.800 30.300 0.014 0.000 1.268 180 R HN -0.045 nan 8.270 nan 0.000 0.466 181 D N 2.996 123.396 120.400 -0.000 0.000 2.450 181 D HA 0.267 4.908 4.640 0.002 0.000 0.247 181 D C -0.688 175.605 176.300 -0.011 0.000 1.162 181 D CA 0.646 54.643 54.000 -0.005 0.000 0.879 181 D CB 0.809 41.606 40.800 -0.003 0.000 1.163 181 D HN 0.341 nan 8.370 nan 0.000 0.472 182 L N 3.136 124.345 121.223 -0.023 0.000 2.482 182 L HA 0.373 4.714 4.340 0.002 0.000 0.263 182 L C -1.678 175.153 176.870 -0.066 0.000 0.957 182 L CA -0.603 54.212 54.840 -0.041 0.000 0.836 182 L CB 1.988 44.018 42.059 -0.048 0.000 1.324 182 L HN 0.097 nan 8.230 nan 0.000 0.406 183 N N 3.784 122.450 118.700 -0.056 0.000 2.501 183 N HA 0.464 5.206 4.740 0.002 0.000 0.245 183 N C -0.771 174.706 175.510 -0.056 0.000 0.974 183 N CA -0.263 52.761 53.050 -0.044 0.000 0.941 183 N CB 2.009 40.447 38.487 -0.083 0.000 1.122 183 N HN 0.375 nan 8.380 nan 0.000 0.507 184 V N 2.612 122.413 119.914 -0.189 0.000 2.785 184 V HA 0.504 4.625 4.120 0.002 0.000 0.300 184 V C -0.040 176.134 176.094 0.134 0.000 1.062 184 V CA -0.517 61.708 62.300 -0.124 0.000 1.029 184 V CB 0.490 32.050 31.823 -0.438 0.000 1.024 184 V HN 0.555 nan 8.190 nan 0.000 0.477 185 F N 2.895 122.859 119.950 0.023 0.000 2.591 185 F HA 0.880 5.409 4.527 0.002 0.000 0.309 185 F C -1.251 174.598 175.800 0.081 0.000 1.098 185 F CA -0.811 57.227 58.000 0.064 0.000 0.937 185 F CB 1.730 40.697 39.000 -0.056 0.000 1.250 185 F HN 0.237 nan 8.300 nan 0.000 0.447 186 V N 4.674 124.572 119.914 -0.028 0.000 2.876 186 V HA 0.294 4.415 4.120 0.002 0.000 0.312 186 V C -0.546 175.574 176.094 0.042 0.000 1.085 186 V CA -0.417 61.817 62.300 -0.111 0.000 0.945 186 V CB 1.673 33.572 31.823 0.127 0.000 1.017 186 V HN 0.969 nan 8.190 nan 0.000 0.428 187 Y N 1.307 121.608 120.300 0.002 0.000 2.205 187 Y HA 0.086 4.637 4.550 0.002 0.000 0.292 187 Y C 1.698 177.623 175.900 0.042 0.000 1.119 187 Y CA 0.963 59.105 58.100 0.071 0.000 1.117 187 Y CB 0.156 38.639 38.460 0.038 0.000 1.037 187 Y HN 0.567 nan 8.280 nan 0.000 0.510 188 T N 1.845 116.514 114.554 0.191 0.000 2.851 188 T HA -0.013 4.339 4.350 0.002 0.000 0.298 188 T C 0.472 175.183 174.700 0.018 0.000 0.977 188 T CA -0.315 61.831 62.100 0.078 0.000 1.126 188 T CB 0.718 69.606 68.868 0.032 0.000 0.916 188 T HN 0.168 nan 8.240 nan 0.000 0.529 189 D N 1.832 122.230 120.400 -0.004 0.000 2.191 189 D HA -0.183 4.459 4.640 0.002 0.000 0.190 189 D C 1.982 178.238 176.300 -0.074 0.000 1.007 189 D CA 1.437 55.405 54.000 -0.054 0.000 0.865 189 D CB 0.007 40.782 40.800 -0.041 0.000 0.929 189 D HN 0.609 nan 8.370 nan 0.000 0.447 190 Q N 0.205 119.977 119.800 -0.047 0.000 2.061 190 Q HA -0.193 4.149 4.340 0.002 0.000 0.204 190 Q C 1.984 177.947 176.000 -0.063 0.000 0.984 190 Q CA 1.416 57.188 55.803 -0.051 0.000 0.846 190 Q CB 0.003 28.720 28.738 -0.035 0.000 0.902 190 Q HN 0.453 nan 8.270 nan 0.000 0.421 191 E N -0.017 120.155 120.200 -0.047 0.000 2.110 191 E HA -0.217 4.134 4.350 0.002 0.000 0.193 191 E C 2.107 178.660 176.600 -0.078 0.000 0.988 191 E CA 0.868 57.240 56.400 -0.046 0.000 0.804 191 E CB -0.191 29.503 29.700 -0.010 0.000 0.745 191 E HN 0.236 nan 8.360 nan 0.000 0.458 192 R N 1.113 121.534 120.500 -0.132 0.000 2.103 192 R HA -0.189 4.152 4.340 0.002 0.000 0.234 192 R C 2.314 178.434 176.300 -0.300 0.000 1.132 192 R CA 1.803 57.699 56.100 -0.339 0.000 0.925 192 R CB -0.572 29.409 30.300 -0.532 0.000 0.842 192 R HN 0.012 nan 8.270 nan 0.000 0.430 193 V N 0.990 120.771 119.914 -0.222 0.000 2.231 193 V HA -0.352 3.769 4.120 0.002 0.000 0.250 193 V C 2.342 178.360 176.094 -0.126 0.000 1.058 193 V CA 2.600 64.805 62.300 -0.159 0.000 1.022 193 V CB -0.912 30.846 31.823 -0.109 0.000 0.640 193 V HN 0.637 nan 8.190 nan 0.000 0.445 194 T N 0.047 114.536 114.554 -0.107 0.000 2.714 194 T HA -0.258 4.093 4.350 0.002 0.000 0.268 194 T C 1.707 176.331 174.700 -0.126 0.000 1.036 194 T CA 2.189 64.231 62.100 -0.096 0.000 1.148 194 T CB -0.407 68.407 68.868 -0.090 0.000 0.856 194 T HN 0.399 nan 8.240 nan 0.000 0.462 195 I N 0.737 121.210 120.570 -0.162 0.000 2.193 195 I HA -0.115 4.057 4.170 0.002 0.000 0.240 195 I C 2.749 178.722 176.117 -0.241 0.000 1.084 195 I CA 1.311 62.458 61.300 -0.255 0.000 1.365 195 I CB -0.357 37.525 38.000 -0.197 0.000 1.064 195 I HN 0.254 nan 8.210 nan 0.000 0.410 196 E N 0.859 120.976 120.200 -0.138 0.000 2.097 196 E HA -0.251 4.100 4.350 0.002 0.000 0.196 196 E C 1.892 178.457 176.600 -0.058 0.000 1.000 196 E CA 1.392 57.742 56.400 -0.083 0.000 0.804 196 E CB -0.171 29.497 29.700 -0.053 0.000 0.740 196 E HN 0.451 nan 8.360 nan 0.000 0.454 197 N N 0.663 119.323 118.700 -0.066 0.000 2.039 197 N HA -0.186 4.555 4.740 0.002 0.000 0.193 197 N C 1.632 177.107 175.510 -0.059 0.000 1.044 197 N CA 0.958 53.981 53.050 -0.046 0.000 0.847 197 N CB -0.773 37.689 38.487 -0.041 0.000 1.030 197 N HN 0.123 nan 8.380 nan 0.000 0.422 198 F N 1.312 121.109 119.950 -0.255 0.000 2.106 198 F HA -0.207 4.321 4.527 0.002 0.000 0.299 198 F C 0.767 176.390 175.800 -0.295 0.000 1.082 198 F CA 1.217 59.018 58.000 -0.332 0.000 1.244 198 F CB -0.473 38.212 39.000 -0.527 0.000 0.997 198 F HN -0.088 nan 8.300 nan 0.000 0.486 199 F N 2.183 122.024 119.950 -0.182 0.000 2.668 199 F HA 0.182 4.710 4.527 0.002 0.000 0.365 199 F C -0.542 175.160 175.800 -0.162 0.000 1.165 199 F CA 0.102 57.957 58.000 -0.241 0.000 1.344 199 F CB -1.236 37.564 39.000 -0.334 0.000 1.658 199 F HN -0.037 nan 8.300 nan 0.000 0.620 200 N N -0.054 118.604 118.700 -0.069 0.000 2.747 200 N HA 0.404 5.145 4.740 0.002 0.000 0.262 200 N C 0.128 175.584 175.510 -0.090 0.000 1.261 200 N CA -0.078 52.948 53.050 -0.040 0.000 0.809 200 N CB 1.181 39.656 38.487 -0.019 0.000 1.450 200 N HN 0.384 nan 8.380 nan 0.000 0.560 201 G N 0.000 108.757 108.800 -0.072 0.000 5.446 201 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 201 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 201 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925