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 3cy2_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPX DATA SEQUENCE XTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIGGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.173 177.300 -0.211 0.000 1.155 33 P CA 0.000 63.076 63.100 -0.039 0.000 0.800 33 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 34 L N 1.599 122.484 121.223 -0.563 0.000 1.970 34 L HA -0.246 4.097 4.340 0.006 0.000 0.212 34 L C 1.624 178.331 176.870 -0.271 0.000 1.071 34 L CA 1.959 56.306 54.840 -0.821 0.000 0.751 34 L CB 0.223 41.671 42.059 -1.017 0.000 0.889 34 L HN 0.480 nan 8.230 nan 0.000 0.432 35 E N 0.197 120.279 120.200 -0.195 0.000 2.204 35 E HA -0.168 4.186 4.350 0.006 0.000 0.195 35 E C 2.301 178.856 176.600 -0.076 0.000 0.990 35 E CA 1.314 57.655 56.400 -0.099 0.000 0.821 35 E CB -0.334 29.314 29.700 -0.086 0.000 0.750 35 E HN 0.725 nan 8.360 nan 0.000 0.477 36 S N 0.533 116.176 115.700 -0.094 0.000 2.414 36 S HA -0.127 4.347 4.470 0.006 0.000 0.227 36 S C 2.008 176.534 174.600 -0.123 0.000 1.022 36 S CA 0.933 59.081 58.200 -0.086 0.000 0.958 36 S CB -0.179 62.977 63.200 -0.075 0.000 0.797 36 S HN 0.123 nan 8.310 nan 0.000 0.493 37 Q N -1.193 118.495 119.800 -0.186 0.000 2.354 37 Q HA 0.115 4.459 4.340 0.006 0.000 0.203 37 Q C -0.866 174.745 176.000 -0.649 0.000 0.933 37 Q CA 0.270 55.841 55.803 -0.386 0.000 0.901 37 Q CB 0.262 28.741 28.738 -0.432 0.000 1.007 37 Q HN 0.709 nan 8.270 nan 0.000 0.495 38 Y N -0.880 119.397 120.300 -0.038 0.000 2.376 38 Y HA 0.253 4.806 4.550 0.006 0.000 0.340 38 Y C -0.488 175.397 175.900 -0.025 0.000 0.965 38 Y CA -0.839 57.252 58.100 -0.016 0.000 1.078 38 Y CB 1.872 40.328 38.460 -0.007 0.000 1.193 38 Y HN -0.317 nan 8.280 nan 0.000 0.452 39 Q N 2.946 122.819 119.800 0.122 0.000 2.314 39 Q HA 0.463 4.806 4.340 0.006 0.000 0.257 39 Q C -0.750 175.306 176.000 0.093 0.000 0.975 39 Q CA -0.720 55.127 55.803 0.074 0.000 0.933 39 Q CB 0.521 29.288 28.738 0.049 0.000 1.195 39 Q HN 0.618 nan 8.270 nan 0.000 0.426 40 V N 4.784 124.730 119.914 0.054 0.000 2.614 40 V HA 0.638 4.761 4.120 0.006 0.000 0.291 40 V C 1.228 177.358 176.094 0.059 0.000 1.049 40 V CA 0.544 62.866 62.300 0.037 0.000 1.038 40 V CB 1.101 32.881 31.823 -0.071 0.000 0.980 40 V HN 0.959 nan 8.190 nan 0.000 0.481 41 G N 4.419 113.287 108.800 0.112 0.000 3.135 41 G HA2 0.633 4.597 3.960 0.006 0.000 0.159 41 G HA3 0.633 4.597 3.960 0.006 0.000 0.159 41 G C -2.842 172.173 174.900 0.191 0.000 1.244 41 G CA -1.104 44.068 45.100 0.121 0.000 0.965 41 G HN 0.592 nan 8.290 nan 0.000 0.599 42 P HA 0.250 nan 4.420 nan 0.000 0.269 42 P C -0.281 177.116 177.300 0.163 0.000 1.209 42 P CA -0.479 62.713 63.100 0.154 0.000 0.776 42 P CB 0.703 32.453 31.700 0.084 0.000 0.876 43 L N 3.383 124.636 121.223 0.050 0.000 2.513 43 L HA -0.015 4.329 4.340 0.006 0.000 0.272 43 L C 0.669 177.454 176.870 -0.143 0.000 1.187 43 L CA 0.789 55.448 54.840 -0.302 0.000 0.895 43 L CB -0.267 41.579 42.059 -0.356 0.000 1.147 43 L HN 0.376 nan 8.230 nan 0.000 0.483 44 L N 4.445 125.583 121.223 -0.142 0.000 2.357 44 L HA 0.441 4.785 4.340 0.006 0.000 0.211 44 L C 0.975 177.827 176.870 -0.030 0.000 1.075 44 L CA 0.415 55.230 54.840 -0.042 0.000 0.830 44 L CB -0.184 41.876 42.059 0.001 0.000 0.996 44 L HN 0.817 nan 8.230 nan 0.000 0.467 45 G N -0.773 108.002 108.800 -0.041 0.000 2.579 45 G HA2 0.485 4.449 3.960 0.006 0.000 0.292 45 G HA3 0.485 4.449 3.960 0.006 0.000 0.292 45 G C -1.535 173.393 174.900 0.048 0.000 1.484 45 G CA 0.016 45.137 45.100 0.036 0.000 0.813 45 G HN -0.020 nan 8.290 nan 0.000 0.515 46 S N -1.021 114.684 115.700 0.009 0.000 2.570 46 S HA 0.975 5.449 4.470 0.006 0.000 0.270 46 S C 0.026 174.467 174.600 -0.265 0.000 1.149 46 S CA 0.192 58.252 58.200 -0.232 0.000 0.837 46 S CB 1.939 64.995 63.200 -0.241 0.000 1.124 46 S HN 2.441 nan 8.310 nan 0.000 0.465 47 G N 0.216 108.618 108.800 -0.663 0.000 2.450 47 G HA2 0.537 4.501 3.960 0.006 0.000 0.273 47 G HA3 0.537 4.501 3.960 0.006 0.000 0.273 47 G C 0.667 175.324 174.900 -0.405 0.000 1.221 47 G CA 0.123 45.023 45.100 -0.335 0.000 0.900 47 G HN 1.381 nan 8.290 nan 0.000 0.483 48 G N 0.137 108.848 108.800 -0.149 0.000 2.476 48 G HA2 -0.040 3.923 3.960 0.006 0.000 0.218 48 G HA3 -0.040 3.923 3.960 0.006 0.000 0.218 48 G C 1.766 176.605 174.900 -0.102 0.000 1.164 48 G CA 2.180 47.227 45.100 -0.088 0.000 0.768 48 G HN 0.965 nan 8.290 nan 0.000 0.560 49 F N 0.978 120.903 119.950 -0.042 0.000 2.120 49 F HA 0.251 4.781 4.527 0.006 0.000 0.300 49 F C 1.324 177.121 175.800 -0.005 0.000 1.095 49 F CA 0.768 58.744 58.000 -0.040 0.000 1.249 49 F CB -0.677 38.291 39.000 -0.053 0.000 0.995 49 F HN 0.538 nan 8.300 nan 0.000 0.480 50 G N -0.586 107.707 108.800 -0.846 0.000 2.292 50 G HA2 0.308 4.272 3.960 0.006 0.000 0.194 50 G HA3 0.308 4.272 3.960 0.006 0.000 0.194 50 G C -1.290 173.100 174.900 -0.850 0.000 1.329 50 G CA -0.337 44.449 45.100 -0.522 0.000 1.100 50 G HN 0.433 nan 8.290 nan 0.000 0.470 51 S N -1.275 114.316 115.700 -0.181 0.000 2.541 51 S HA 0.743 5.216 4.470 0.006 0.000 0.280 51 S C -1.155 173.591 174.600 0.242 0.000 1.112 51 S CA -0.113 58.048 58.200 -0.065 0.000 0.925 51 S CB 1.983 65.134 63.200 -0.082 0.000 1.067 51 S HN 1.701 nan 8.310 nan 0.000 0.479 52 V N 3.710 123.703 119.914 0.133 0.000 2.588 52 V HA 0.714 4.838 4.120 0.006 0.000 0.304 52 V C -2.136 173.927 176.094 -0.051 0.000 1.042 52 V CA -0.398 62.014 62.300 0.187 0.000 0.877 52 V CB 1.295 33.237 31.823 0.198 0.000 0.996 52 V HN 0.877 nan 8.190 nan 0.000 0.425 53 Y N 3.051 123.441 120.300 0.149 0.000 2.509 53 Y HA 0.595 5.148 4.550 0.006 0.000 0.341 53 Y C 0.694 176.638 175.900 0.074 0.000 1.038 53 Y CA -0.404 57.758 58.100 0.105 0.000 1.089 53 Y CB 2.167 40.698 38.460 0.119 0.000 1.241 53 Y HN 0.638 nan 8.280 nan 0.000 0.468 54 S N 0.558 116.387 115.700 0.215 0.000 2.565 54 S HA 0.716 5.190 4.470 0.006 0.000 0.276 54 S C -0.003 174.690 174.600 0.155 0.000 1.326 54 S CA 0.102 58.389 58.200 0.145 0.000 1.045 54 S CB 0.047 63.312 63.200 0.108 0.000 0.918 54 S HN 0.957 nan 8.310 nan 0.000 0.505 55 G N 2.502 111.372 108.800 0.118 0.000 2.684 55 G HA2 0.666 4.630 3.960 0.006 0.000 0.290 55 G HA3 0.666 4.630 3.960 0.006 0.000 0.290 55 G C -1.791 173.187 174.900 0.130 0.000 1.425 55 G CA -0.677 44.497 45.100 0.123 0.000 0.822 55 G HN 0.716 nan 8.290 nan 0.000 0.482 56 I N 0.213 120.881 120.570 0.163 0.000 2.533 56 I HA 0.416 4.589 4.170 0.006 0.000 0.290 56 I C 0.229 176.480 176.117 0.223 0.000 1.056 56 I CA -0.782 60.611 61.300 0.154 0.000 1.057 56 I CB 2.476 40.531 38.000 0.092 0.000 1.240 56 I HN 0.437 nan 8.210 nan 0.000 0.423 57 R N 4.408 125.053 120.500 0.243 0.000 2.370 57 R HA 0.195 4.539 4.340 0.006 0.000 0.309 57 R C 0.553 176.839 176.300 -0.022 0.000 1.059 57 R CA -0.078 56.082 56.100 0.101 0.000 0.981 57 R CB 0.888 31.273 30.300 0.141 0.000 0.972 57 R HN 0.609 nan 8.270 nan 0.000 0.437 58 V N 3.182 123.029 119.914 -0.113 0.000 2.490 58 V HA -0.247 3.877 4.120 0.006 0.000 0.250 58 V C 1.947 178.003 176.094 -0.064 0.000 1.061 58 V CA 2.077 64.334 62.300 -0.073 0.000 1.064 58 V CB -0.266 31.503 31.823 -0.090 0.000 0.670 58 V HN 0.885 nan 8.190 nan 0.000 0.461 59 S N 1.676 117.322 115.700 -0.090 0.000 2.368 59 S HA -0.241 4.233 4.470 0.006 0.000 0.226 59 S C 1.430 176.014 174.600 -0.027 0.000 1.044 59 S CA 1.928 60.092 58.200 -0.059 0.000 1.062 59 S CB -0.332 62.830 63.200 -0.062 0.000 0.931 59 S HN 0.920 nan 8.310 nan 0.000 0.440 60 D N -1.238 119.155 120.400 -0.012 0.000 2.594 60 D HA 0.143 4.787 4.640 0.006 0.000 0.256 60 D C -0.255 176.053 176.300 0.014 0.000 1.393 60 D CA -0.280 53.722 54.000 0.003 0.000 0.797 60 D CB -0.857 39.949 40.800 0.009 0.000 1.110 60 D HN 0.124 nan 8.370 nan 0.000 0.495 61 N N 0.232 118.942 118.700 0.017 0.000 2.753 61 N HA -0.198 4.545 4.740 0.006 0.000 0.251 61 N C -0.161 175.377 175.510 0.046 0.000 1.097 61 N CA 0.319 53.387 53.050 0.030 0.000 0.786 61 N CB -1.504 36.996 38.487 0.023 0.000 1.137 61 N HN 0.384 nan 8.380 nan 0.000 0.566 62 L N 2.221 123.478 121.223 0.056 0.000 2.513 62 L HA 0.180 4.524 4.340 0.006 0.000 0.272 62 L C -1.767 175.154 176.870 0.085 0.000 1.187 62 L CA -0.573 54.306 54.840 0.066 0.000 0.895 62 L CB 0.255 42.360 42.059 0.077 0.000 1.147 62 L HN -0.088 nan 8.230 nan 0.000 0.483 63 P HA 0.157 nan 4.420 nan 0.000 0.271 63 P C -1.138 176.204 177.300 0.069 0.000 1.226 63 P CA -0.047 63.093 63.100 0.066 0.000 0.765 63 P CB 0.837 32.565 31.700 0.046 0.000 0.835 64 V N 0.300 120.260 119.914 0.077 0.000 3.074 64 V HA 0.960 5.084 4.120 0.006 0.000 0.314 64 V C -0.808 175.308 176.094 0.036 0.000 1.117 64 V CA -1.633 60.696 62.300 0.048 0.000 1.014 64 V CB 1.905 33.746 31.823 0.031 0.000 1.057 64 V HN 0.521 nan 8.190 nan 0.000 0.438 65 A N 2.534 125.362 122.820 0.013 0.000 2.318 65 A HA 0.888 5.211 4.320 0.006 0.000 0.324 65 A C -0.619 176.968 177.584 0.005 0.000 1.170 65 A CA -0.685 51.371 52.037 0.032 0.000 0.810 65 A CB 0.739 19.756 19.000 0.028 0.000 1.198 65 A HN 0.902 nan 8.150 nan 0.000 0.484 66 I N 2.404 123.009 120.570 0.058 0.000 2.330 66 I HA 0.305 4.479 4.170 0.006 0.000 0.286 66 I C 0.151 176.338 176.117 0.117 0.000 1.025 66 I CA -0.239 61.070 61.300 0.014 0.000 1.197 66 I CB 1.372 39.382 38.000 0.017 0.000 1.358 66 I HN 0.635 nan 8.210 nan 0.000 0.467 67 K N 6.449 126.866 120.400 0.029 0.000 2.293 67 K HA 0.372 4.695 4.320 0.006 0.000 0.267 67 K C -0.794 175.841 176.600 0.059 0.000 1.010 67 K CA -0.563 55.804 56.287 0.133 0.000 0.875 67 K CB 0.723 33.286 32.500 0.105 0.000 1.106 67 K HN 0.567 nan 8.250 nan 0.000 0.450 68 H N 3.261 122.474 119.070 0.239 0.000 2.594 68 H HA 0.210 4.770 4.556 0.006 0.000 0.304 68 H C -0.724 174.716 175.328 0.187 0.000 1.068 68 H CA -0.640 55.529 56.048 0.202 0.000 1.308 68 H CB 1.489 31.362 29.762 0.185 0.000 1.409 68 H HN 0.194 nan 8.280 nan 0.000 0.460 69 V N 4.693 124.767 119.914 0.267 0.000 2.334 69 V HA 0.061 4.185 4.120 0.006 0.000 0.281 69 V C 0.469 176.683 176.094 0.200 0.000 1.016 69 V CA -0.685 61.742 62.300 0.211 0.000 0.832 69 V CB 1.434 33.350 31.823 0.156 0.000 0.999 69 V HN 0.741 nan 8.190 nan 0.000 0.439 70 E N 3.357 123.640 120.200 0.138 0.000 2.360 70 E HA 0.129 4.483 4.350 0.006 0.000 0.269 70 E C 0.649 177.339 176.600 0.151 0.000 1.022 70 E CA -0.196 56.280 56.400 0.127 0.000 0.887 70 E CB 1.089 30.832 29.700 0.072 0.000 0.990 70 E HN 0.508 nan 8.360 nan 0.000 0.426 71 K N 1.344 121.868 120.400 0.206 0.000 2.147 71 K HA -0.146 4.177 4.320 0.006 0.000 0.205 71 K C 1.532 178.291 176.600 0.265 0.000 1.049 71 K CA 1.275 57.750 56.287 0.312 0.000 0.936 71 K CB 0.091 32.821 32.500 0.383 0.000 0.722 71 K HN 0.367 nan 8.250 nan 0.000 0.446 72 D N 0.246 120.749 120.400 0.172 0.000 2.149 72 D HA -0.079 4.564 4.640 0.006 0.000 0.198 72 D C 1.693 178.057 176.300 0.106 0.000 0.990 72 D CA 0.898 54.977 54.000 0.133 0.000 0.839 72 D CB 0.040 40.892 40.800 0.086 0.000 0.948 72 D HN 0.174 nan 8.370 nan 0.000 0.460 73 R N -0.504 120.039 120.500 0.073 0.000 2.359 73 R HA 0.298 4.641 4.340 0.006 0.000 0.231 73 R C 0.185 176.479 176.300 -0.011 0.000 0.913 73 R CA -0.138 55.981 56.100 0.032 0.000 1.075 73 R CB -0.105 30.204 30.300 0.015 0.000 1.087 73 R HN 0.398 nan 8.270 nan 0.000 0.515 74 I N 0.884 121.435 120.570 -0.032 0.000 2.363 74 I HA -0.029 4.145 4.170 0.006 0.000 0.292 74 I C 1.555 177.589 176.117 -0.138 0.000 1.075 74 I CA 0.124 61.282 61.300 -0.236 0.000 1.333 74 I CB 1.486 39.118 38.000 -0.614 0.000 1.415 74 I HN -0.027 nan 8.210 nan 0.000 0.502 75 S N 4.088 119.705 115.700 -0.139 0.000 2.341 75 S HA 0.002 4.476 4.470 0.006 0.000 0.216 75 S C 0.586 175.183 174.600 -0.006 0.000 1.034 75 S CA 0.653 58.842 58.200 -0.018 0.000 0.964 75 S CB 0.208 63.392 63.200 -0.028 0.000 0.882 75 S HN 0.604 nan 8.310 nan 0.000 0.469 76 D N 0.533 120.845 120.400 -0.145 0.000 2.198 76 D HA 0.412 5.056 4.640 0.006 0.000 0.245 76 D C -1.272 174.877 176.300 -0.252 0.000 1.079 76 D CA -0.093 53.856 54.000 -0.086 0.000 0.854 76 D CB 0.752 41.505 40.800 -0.079 0.000 1.148 76 D HN 0.340 nan 8.370 nan 0.000 0.456 77 W N 0.975 122.234 121.300 -0.068 0.000 2.706 77 W HA 0.660 5.324 4.660 0.005 0.000 0.346 77 W C 0.626 177.089 176.519 -0.093 0.000 1.071 77 W CA -0.712 56.575 57.345 -0.096 0.000 1.206 77 W CB 1.933 31.356 29.460 -0.061 0.000 1.413 77 W HN 0.359 nan 8.180 nan 0.000 0.542 78 G N -0.442 108.419 108.800 0.102 0.000 3.105 78 G HA2 0.709 4.673 3.960 0.006 0.000 0.277 78 G HA3 0.709 4.673 3.960 0.006 0.000 0.277 78 G C -1.682 173.236 174.900 0.030 0.000 1.375 78 G CA -0.579 44.538 45.100 0.028 0.000 0.962 78 G HN 0.529 nan 8.290 nan 0.000 0.541 79 E N -0.305 119.896 120.200 0.001 0.000 2.256 79 E HA 0.642 4.996 4.350 0.006 0.000 0.268 79 E C -0.720 175.872 176.600 -0.013 0.000 0.877 79 E CA -0.785 55.619 56.400 0.007 0.000 0.757 79 E CB 1.414 31.126 29.700 0.021 0.000 1.183 79 E HN 0.603 nan 8.360 nan 0.000 0.418 80 L N 2.490 123.708 121.223 -0.008 0.000 2.395 80 L HA 0.563 4.907 4.340 0.006 0.000 0.269 80 L C -1.621 175.268 176.870 0.031 0.000 1.133 80 L CA -1.598 53.246 54.840 0.005 0.000 0.812 80 L CB 0.823 42.901 42.059 0.032 0.000 1.125 80 L HN 0.583 nan 8.230 nan 0.000 0.452 85 R N 1.124 121.719 120.500 0.159 0.000 2.216 85 R HA 0.630 4.974 4.340 0.006 0.000 0.332 85 R C -0.239 176.219 176.300 0.263 0.000 1.056 85 R CA -0.227 55.972 56.100 0.166 0.000 0.901 85 R CB -0.038 30.314 30.300 0.086 0.000 1.039 85 R HN 0.894 nan 8.270 nan 0.000 0.456 86 V N 1.874 121.857 119.914 0.114 0.000 3.102 86 V HA 0.692 4.816 4.120 0.006 0.000 0.312 86 V C -2.722 173.150 176.094 -0.370 0.000 1.135 86 V CA -3.148 58.975 62.300 -0.295 0.000 1.022 86 V CB 1.926 33.343 31.823 -0.677 0.000 1.056 86 V HN 0.642 nan 8.190 nan 0.000 0.436 87 P HA 0.149 nan 4.420 nan 0.000 0.267 87 P C 0.612 177.586 177.300 -0.544 0.000 1.200 87 P CA -0.066 62.492 63.100 -0.904 0.000 0.772 87 P CB 0.392 31.540 31.700 -0.921 0.000 0.855 88 M N 3.276 122.626 119.600 -0.416 0.000 2.144 88 M HA -0.228 4.256 4.480 0.006 0.000 0.260 88 M C 1.780 177.921 176.300 -0.265 0.000 1.067 88 M CA 1.814 56.956 55.300 -0.262 0.000 1.095 88 M CB -1.170 31.318 32.600 -0.188 0.000 1.365 88 M HN 0.492 nan 8.290 nan 0.000 0.406 89 E N -0.965 119.055 120.200 -0.301 0.000 2.097 89 E HA -0.207 4.146 4.350 0.006 0.000 0.196 89 E C 1.715 178.142 176.600 -0.288 0.000 1.000 89 E CA 2.088 58.343 56.400 -0.242 0.000 0.804 89 E CB -0.140 29.422 29.700 -0.231 0.000 0.740 89 E HN 0.429 nan 8.360 nan 0.000 0.454 90 V N 0.266 119.936 119.914 -0.407 0.000 2.358 90 V HA -0.230 3.893 4.120 0.006 0.000 0.246 90 V C 2.418 178.282 176.094 -0.385 0.000 1.047 90 V CA 1.426 63.436 62.300 -0.485 0.000 1.035 90 V CB -0.250 31.070 31.823 -0.837 0.000 0.658 90 V HN 0.222 nan 8.190 nan 0.000 0.452 91 V N 0.037 119.753 119.914 -0.330 0.000 2.287 91 V HA -0.283 3.841 4.120 0.006 0.000 0.248 91 V C 2.292 178.273 176.094 -0.188 0.000 1.053 91 V CA 2.166 64.332 62.300 -0.222 0.000 1.027 91 V CB -0.588 31.135 31.823 -0.167 0.000 0.646 91 V HN 0.448 nan 8.190 nan 0.000 0.447 92 L N -1.026 120.081 121.223 -0.194 0.000 2.056 92 L HA -0.139 4.205 4.340 0.006 0.000 0.207 92 L C 2.427 179.100 176.870 -0.330 0.000 1.078 92 L CA 1.306 56.036 54.840 -0.183 0.000 0.749 92 L CB -0.580 41.429 42.059 -0.083 0.000 0.901 92 L HN 0.275 nan 8.230 nan 0.000 0.433 93 L N -0.123 120.860 121.223 -0.399 0.000 2.012 93 L HA -0.241 4.103 4.340 0.006 0.000 0.210 93 L C 2.714 179.427 176.870 -0.260 0.000 1.073 93 L CA 1.499 56.076 54.840 -0.438 0.000 0.748 93 L CB -0.463 41.392 42.059 -0.340 0.000 0.891 93 L HN 0.210 nan 8.230 nan 0.000 0.431 94 K N 0.038 120.322 120.400 -0.194 0.000 2.063 94 K HA -0.210 4.114 4.320 0.006 0.000 0.208 94 K C 2.139 178.683 176.600 -0.093 0.000 1.048 94 K CA 1.420 57.639 56.287 -0.112 0.000 0.928 94 K CB -0.093 32.351 32.500 -0.092 0.000 0.713 94 K HN 0.265 nan 8.250 nan 0.000 0.442 95 K N 0.536 120.865 120.400 -0.118 0.000 2.097 95 K HA -0.098 4.225 4.320 0.006 0.000 0.205 95 K C 1.906 178.452 176.600 -0.089 0.000 1.050 95 K CA 1.440 57.672 56.287 -0.093 0.000 0.938 95 K CB 0.069 32.514 32.500 -0.092 0.000 0.718 95 K HN 0.130 nan 8.250 nan 0.000 0.442 96 V N -2.042 117.804 119.914 -0.113 0.000 3.647 96 V HA 0.104 4.228 4.120 0.006 0.000 0.279 96 V C 0.656 176.843 176.094 0.156 0.000 1.314 96 V CA -0.390 61.907 62.300 -0.005 0.000 1.125 96 V CB 0.366 32.163 31.823 -0.043 0.000 0.907 96 V HN 0.034 nan 8.190 nan 0.000 0.434 97 S N 1.314 117.029 115.700 0.025 0.000 2.537 97 S HA 0.481 4.955 4.470 0.006 0.000 0.286 97 S C 0.003 174.659 174.600 0.093 0.000 1.299 97 S CA 0.866 59.087 58.200 0.034 0.000 1.067 97 S CB 0.168 63.364 63.200 -0.007 0.000 0.864 97 S HN 1.387 nan 8.310 nan 0.000 0.494 98 S N 2.617 118.368 115.700 0.086 0.000 2.688 98 S HA 0.450 4.924 4.470 0.006 0.000 0.269 98 S C 0.737 175.374 174.600 0.061 0.000 1.060 98 S CA -0.077 58.185 58.200 0.103 0.000 0.844 98 S CB 0.101 63.420 63.200 0.200 0.000 1.095 98 S HN 0.919 nan 8.310 nan 0.000 0.466 99 G N 0.800 109.640 108.800 0.066 0.000 2.484 99 G HA2 0.090 4.054 3.960 0.006 0.000 0.218 99 G HA3 0.090 4.054 3.960 0.006 0.000 0.218 99 G C 0.462 175.387 174.900 0.043 0.000 1.130 99 G CA 0.207 45.332 45.100 0.043 0.000 0.784 99 G HN 0.734 nan 8.290 nan 0.000 0.543 100 F N 3.076 122.960 119.950 -0.110 0.000 2.590 100 F HA 0.204 4.735 4.527 0.006 0.000 0.389 100 F C 1.635 177.325 175.800 -0.184 0.000 1.049 100 F CA -0.327 57.565 58.000 -0.181 0.000 1.199 100 F CB 0.979 39.767 39.000 -0.354 0.000 1.058 100 F HN 0.028 nan 8.300 nan 0.000 0.556 101 S N 3.053 118.298 115.700 -0.757 0.000 2.575 101 S HA 0.110 4.583 4.470 0.006 0.000 0.215 101 S C 1.900 176.028 174.600 -0.787 0.000 0.966 101 S CA 0.210 58.060 58.200 -0.584 0.000 0.911 101 S CB -0.325 62.677 63.200 -0.330 0.000 0.780 101 S HN 0.817 nan 8.310 nan 0.000 0.514 102 G N 0.910 108.742 108.800 -1.613 0.000 2.509 102 G HA2 0.205 4.169 3.960 0.006 0.000 0.218 102 G HA3 0.205 4.169 3.960 0.006 0.000 0.218 102 G C 0.287 174.947 174.900 -0.400 0.000 1.124 102 G CA 0.518 45.017 45.100 -1.003 0.000 0.776 102 G HN 0.469 nan 8.290 nan 0.000 0.547 103 V N 0.608 120.338 119.914 -0.306 0.000 2.604 103 V HA 0.389 4.512 4.120 0.006 0.000 0.305 103 V C -0.040 176.029 176.094 -0.041 0.000 1.043 103 V CA -1.261 61.046 62.300 0.012 0.000 0.888 103 V CB 2.217 34.181 31.823 0.235 0.000 0.995 103 V HN 0.156 nan 8.190 nan 0.000 0.429 104 I N 3.905 124.494 120.570 0.033 0.000 2.775 104 I HA 0.065 4.239 4.170 0.006 0.000 0.290 104 I C 0.809 176.903 176.117 -0.038 0.000 1.203 104 I CA 0.670 61.967 61.300 -0.005 0.000 1.433 104 I CB 0.173 38.195 38.000 0.037 0.000 1.354 104 I HN 0.618 nan 8.210 nan 0.000 0.579 105 R N 7.047 127.522 120.500 -0.041 0.000 2.202 105 R HA 0.299 4.643 4.340 0.006 0.000 0.334 105 R C -1.117 175.166 176.300 -0.028 0.000 1.036 105 R CA -0.975 55.103 56.100 -0.036 0.000 0.878 105 R CB 0.774 31.061 30.300 -0.022 0.000 1.067 105 R HN 0.589 nan 8.270 nan 0.000 0.457 106 L N 6.361 127.560 121.223 -0.040 0.000 2.369 106 L HA 0.108 4.452 4.340 0.006 0.000 0.279 106 L C 0.391 177.274 176.870 0.022 0.000 1.108 106 L CA 0.547 55.377 54.840 -0.016 0.000 0.852 106 L CB 0.753 42.789 42.059 -0.040 0.000 1.169 106 L HN 0.803 nan 8.230 nan 0.000 0.452 107 L N 3.028 124.274 121.223 0.038 0.000 2.249 107 L HA 0.317 4.660 4.340 0.006 0.000 0.207 107 L C 0.152 177.061 176.870 0.065 0.000 1.090 107 L CA 0.306 55.181 54.840 0.058 0.000 0.802 107 L CB -0.067 42.041 42.059 0.081 0.000 0.947 107 L HN 0.670 nan 8.230 nan 0.000 0.453 108 D N -1.923 118.515 120.400 0.064 0.000 2.755 108 D HA 0.275 4.919 4.640 0.006 0.000 0.277 108 D C -2.081 174.230 176.300 0.018 0.000 1.261 108 D CA -0.404 53.577 54.000 -0.032 0.000 0.759 108 D CB 1.465 42.221 40.800 -0.073 0.000 1.279 108 D HN -0.005 nan 8.370 nan 0.000 0.420 109 W N 1.171 122.245 121.300 -0.377 0.000 3.213 109 W HA 0.705 5.369 4.660 0.006 0.000 0.318 109 W C -2.102 174.113 176.519 -0.507 0.000 1.248 109 W CA -1.036 56.158 57.345 -0.251 0.000 1.187 109 W CB 0.120 29.539 29.460 -0.068 0.000 1.403 109 W HN 0.293 nan 8.180 nan 0.000 0.556 110 F N 1.428 121.516 119.950 0.230 0.000 2.588 110 F HA 0.374 4.904 4.527 0.006 0.000 0.310 110 F C 0.004 175.956 175.800 0.252 0.000 1.082 110 F CA -1.021 57.009 58.000 0.049 0.000 0.929 110 F CB 2.558 41.564 39.000 0.011 0.000 1.254 110 F HN 0.387 nan 8.300 nan 0.000 0.455 111 E N 2.698 123.058 120.200 0.267 0.000 2.191 111 E HA 0.618 4.972 4.350 0.006 0.000 0.278 111 E C -0.871 175.695 176.600 -0.057 0.000 0.972 111 E CA -0.544 55.822 56.400 -0.057 0.000 0.804 111 E CB 1.292 30.941 29.700 -0.085 0.000 1.110 111 E HN 0.650 nan 8.360 nan 0.000 0.394 112 R N 3.185 123.597 120.500 -0.146 0.000 2.943 112 R HA 0.315 4.659 4.340 0.006 0.000 0.246 112 R C -1.851 174.396 176.300 -0.089 0.000 1.201 112 R CA -1.834 54.227 56.100 -0.065 0.000 1.056 112 R CB 0.617 30.913 30.300 -0.007 0.000 1.243 112 R HN 0.363 nan 8.270 nan 0.000 0.498 113 P HA -0.145 nan 4.420 nan 0.000 0.216 113 P C -0.137 177.158 177.300 -0.009 0.000 1.153 113 P CA 1.509 64.596 63.100 -0.021 0.000 0.858 113 P CB 0.275 31.972 31.700 -0.005 0.000 0.789 114 D N -2.001 118.402 120.400 0.004 0.000 2.513 114 D HA 0.141 4.785 4.640 0.006 0.000 0.222 114 D C 0.240 176.580 176.300 0.067 0.000 1.210 114 D CA 0.369 54.394 54.000 0.042 0.000 0.825 114 D CB 0.731 41.556 40.800 0.042 0.000 1.037 114 D HN 0.216 nan 8.370 nan 0.000 0.506 115 S N -0.896 114.817 115.700 0.021 0.000 2.611 115 S HA 0.600 5.074 4.470 0.006 0.000 0.268 115 S C -1.182 173.374 174.600 -0.072 0.000 1.156 115 S CA -0.869 57.380 58.200 0.082 0.000 0.817 115 S CB 1.445 64.735 63.200 0.150 0.000 1.122 115 S HN -0.099 nan 8.310 nan 0.000 0.466 116 F N 0.483 120.532 119.950 0.165 0.000 2.492 116 F HA 0.704 5.234 4.527 0.005 0.000 0.327 116 F C -0.274 175.617 175.800 0.153 0.000 1.079 116 F CA -0.743 57.372 58.000 0.192 0.000 0.967 116 F CB 2.215 41.297 39.000 0.137 0.000 1.169 116 F HN 0.481 nan 8.300 nan 0.000 0.472 117 V N 4.441 124.567 119.914 0.354 0.000 2.409 117 V HA 0.425 4.549 4.120 0.006 0.000 0.291 117 V C -0.767 175.484 176.094 0.263 0.000 1.020 117 V CA -0.688 61.701 62.300 0.148 0.000 0.848 117 V CB 1.395 33.223 31.823 0.007 0.000 0.990 117 V HN 0.399 nan 8.190 nan 0.000 0.430 118 L N 5.991 127.290 121.223 0.126 0.000 2.313 118 L HA 0.553 4.897 4.340 0.006 0.000 0.283 118 L C -0.246 176.646 176.870 0.037 0.000 1.013 118 L CA -0.236 54.681 54.840 0.127 0.000 0.816 118 L CB 1.659 43.759 42.059 0.067 0.000 1.236 118 L HN 0.407 nan 8.230 nan 0.000 0.419 119 I N 5.183 125.772 120.570 0.032 0.000 2.312 119 I HA 0.372 4.546 4.170 0.006 0.000 0.290 119 I C -0.127 175.975 176.117 -0.026 0.000 1.008 119 I CA -0.317 60.936 61.300 -0.080 0.000 1.226 119 I CB 0.797 38.686 38.000 -0.185 0.000 1.371 119 I HN 0.409 nan 8.210 nan 0.000 0.468 120 L N 5.576 126.781 121.223 -0.031 0.000 2.334 120 L HA 0.421 4.765 4.340 0.006 0.000 0.273 120 L C 0.674 177.542 176.870 -0.004 0.000 1.013 120 L CA -0.874 53.959 54.840 -0.012 0.000 0.816 120 L CB 1.759 43.812 42.059 -0.010 0.000 1.278 120 L HN 0.607 nan 8.230 nan 0.000 0.431 121 E N 2.723 122.923 120.200 0.001 0.000 2.413 121 E HA 0.127 4.481 4.350 0.006 0.000 0.263 121 E C -0.561 176.038 176.600 -0.000 0.000 1.015 121 E CA -0.501 55.902 56.400 0.006 0.000 0.916 121 E CB 1.123 30.820 29.700 -0.004 0.000 0.947 121 E HN 0.485 nan 8.360 nan 0.000 0.440 122 R N 3.998 124.503 120.500 0.009 0.000 2.409 122 R HA 0.351 4.695 4.340 0.006 0.000 0.313 122 R C -2.579 173.724 176.300 0.004 0.000 0.953 122 R CA -2.163 53.942 56.100 0.007 0.000 0.849 122 R CB 1.232 31.545 30.300 0.023 0.000 1.171 122 R HN 0.425 nan 8.270 nan 0.000 0.458 123 P HA 0.117 nan 4.420 nan 0.000 0.271 123 P C -1.153 176.150 177.300 0.005 0.000 1.218 123 P CA -0.067 63.026 63.100 -0.011 0.000 0.780 123 P CB 0.815 32.496 31.700 -0.031 0.000 0.901 124 E N 2.244 122.450 120.200 0.011 0.000 2.294 124 E HA 0.305 4.659 4.350 0.006 0.000 0.272 124 E C -2.532 174.083 176.600 0.024 0.000 0.896 124 E CA -1.916 54.497 56.400 0.021 0.000 0.802 124 E CB 1.515 31.230 29.700 0.025 0.000 1.267 124 E HN 0.338 nan 8.360 nan 0.000 0.406 125 P HA 0.347 nan 4.420 nan 0.000 0.274 125 P C -0.705 176.616 177.300 0.035 0.000 1.231 125 P CA -0.532 62.591 63.100 0.039 0.000 0.790 125 P CB 1.307 33.037 31.700 0.050 0.000 0.951 126 V N 1.076 121.011 119.914 0.035 0.000 2.841 126 V HA 0.440 4.563 4.120 0.006 0.000 0.310 126 V C -1.120 174.999 176.094 0.041 0.000 1.090 126 V CA -0.488 61.824 62.300 0.020 0.000 0.930 126 V CB 2.157 33.982 31.823 0.003 0.000 1.014 126 V HN 0.742 nan 8.190 nan 0.000 0.425 127 Q N 2.630 122.453 119.800 0.037 0.000 2.359 127 Q HA 0.438 4.782 4.340 0.006 0.000 0.274 127 Q C -1.474 174.546 176.000 0.033 0.000 1.074 127 Q CA -0.778 55.069 55.803 0.074 0.000 0.810 127 Q CB 2.197 31.033 28.738 0.162 0.000 1.342 127 Q HN 0.988 nan 8.270 nan 0.000 0.427 128 D N 1.810 122.245 120.400 0.059 0.000 2.357 128 D HA -0.026 4.617 4.640 0.006 0.000 0.242 128 D C 0.690 177.049 176.300 0.098 0.000 1.153 128 D CA -0.429 53.597 54.000 0.044 0.000 0.918 128 D CB 0.846 41.679 40.800 0.055 0.000 1.181 128 D HN 0.502 nan 8.370 nan 0.000 0.435 129 L N 1.849 123.098 121.223 0.044 0.000 2.217 129 L HA 0.056 4.399 4.340 0.006 0.000 0.211 129 L C 1.758 178.741 176.870 0.188 0.000 1.107 129 L CA 1.248 56.131 54.840 0.072 0.000 0.783 129 L CB -0.903 41.133 42.059 -0.038 0.000 0.919 129 L HN 0.626 nan 8.230 nan 0.000 0.442 130 F N 0.508 120.506 119.950 0.081 0.000 2.069 130 F HA -0.272 4.259 4.527 0.007 0.000 0.298 130 F C 2.135 178.003 175.800 0.114 0.000 1.113 130 F CA 2.202 60.258 58.000 0.094 0.000 1.214 130 F CB -0.259 38.776 39.000 0.059 0.000 0.978 130 F HN 0.186 nan 8.300 nan 0.000 0.474 131 D N -0.254 120.313 120.400 0.279 0.000 2.144 131 D HA -0.192 4.452 4.640 0.006 0.000 0.200 131 D C 2.079 178.443 176.300 0.107 0.000 0.978 131 D CA 1.208 55.318 54.000 0.183 0.000 0.833 131 D CB -0.742 40.191 40.800 0.221 0.000 0.961 131 D HN 0.353 nan 8.370 nan 0.000 0.470 132 F N 1.418 121.380 119.950 0.020 0.000 2.095 132 F HA -0.169 4.362 4.527 0.006 0.000 0.298 132 F C 2.192 177.988 175.800 -0.007 0.000 1.104 132 F CA 1.287 59.306 58.000 0.033 0.000 1.232 132 F CB -0.212 38.837 39.000 0.082 0.000 0.987 132 F HN -0.140 nan 8.300 nan 0.000 0.475 133 I N -0.558 120.089 120.570 0.129 0.000 2.226 133 I HA -0.316 3.857 4.170 0.006 0.000 0.245 133 I C 2.225 178.234 176.117 -0.180 0.000 1.100 133 I CA 1.692 62.972 61.300 -0.033 0.000 1.374 133 I CB -0.907 37.085 38.000 -0.014 0.000 1.057 133 I HN 0.140 nan 8.210 nan 0.000 0.413 134 T N 0.258 114.648 114.554 -0.274 0.000 2.684 134 T HA -0.213 4.141 4.350 0.006 0.000 0.267 134 T C 1.750 176.363 174.700 -0.146 0.000 1.036 134 T CA 1.604 63.560 62.100 -0.239 0.000 1.148 134 T CB -0.288 68.434 68.868 -0.244 0.000 0.863 134 T HN 0.445 nan 8.240 nan 0.000 0.436 135 E N 0.515 120.628 120.200 -0.145 0.000 2.072 135 E HA -0.009 4.345 4.350 0.006 0.000 0.190 135 E C 2.444 178.932 176.600 -0.187 0.000 0.982 135 E CA 0.703 57.019 56.400 -0.140 0.000 0.803 135 E CB -0.020 29.602 29.700 -0.131 0.000 0.755 135 E HN 0.374 nan 8.360 nan 0.000 0.453 136 R N 0.017 120.346 120.500 -0.284 0.000 2.280 136 R HA 0.147 4.490 4.340 0.006 0.000 0.195 136 R C 0.919 177.114 176.300 -0.175 0.000 0.935 136 R CA 0.351 56.279 56.100 -0.286 0.000 1.033 136 R CB 0.680 30.665 30.300 -0.525 0.000 0.964 136 R HN 0.146 nan 8.270 nan 0.000 0.489 137 G N 1.103 109.815 108.800 -0.146 0.000 2.645 137 G HA2 -0.297 3.667 3.960 0.006 0.000 0.239 137 G HA3 -0.297 3.667 3.960 0.006 0.000 0.239 137 G C -0.321 174.528 174.900 -0.084 0.000 1.331 137 G CA -0.508 44.531 45.100 -0.102 0.000 0.890 137 G HN 0.426 nan 8.290 nan 0.000 0.572 138 A N -0.355 122.422 122.820 -0.073 0.000 2.566 138 A HA 0.461 4.785 4.320 0.006 0.000 0.245 138 A C 0.961 178.515 177.584 -0.051 0.000 1.056 138 A CA 0.667 52.662 52.037 -0.069 0.000 0.757 138 A CB -0.347 18.604 19.000 -0.083 0.000 0.979 138 A HN 1.244 nan 8.150 nan 0.000 0.508 139 L N 3.051 124.257 121.223 -0.029 0.000 2.371 139 L HA 0.155 4.499 4.340 0.006 0.000 0.272 139 L C 0.882 177.732 176.870 -0.034 0.000 1.124 139 L CA -0.387 54.441 54.840 -0.020 0.000 0.816 139 L CB 0.536 42.603 42.059 0.014 0.000 1.129 139 L HN 0.766 nan 8.230 nan 0.000 0.448 140 Q N 1.814 121.591 119.800 -0.039 0.000 2.333 140 Q HA -0.092 4.252 4.340 0.006 0.000 0.299 140 Q C 0.780 176.770 176.000 -0.016 0.000 1.067 140 Q CA 0.259 56.051 55.803 -0.018 0.000 0.943 140 Q CB 0.757 29.504 28.738 0.015 0.000 1.233 140 Q HN 0.559 nan 8.270 nan 0.000 0.401 141 E N 1.808 122.046 120.200 0.063 0.000 2.118 141 E HA -0.275 4.079 4.350 0.006 0.000 0.195 141 E C 1.636 178.278 176.600 0.069 0.000 0.992 141 E CA 1.194 57.718 56.400 0.208 0.000 0.804 141 E CB 0.104 30.010 29.700 0.344 0.000 0.741 141 E HN 0.642 nan 8.360 nan 0.000 0.458 142 E N 0.581 120.753 120.200 -0.047 0.000 2.085 142 E HA -0.231 4.123 4.350 0.006 0.000 0.194 142 E C 2.108 178.553 176.600 -0.259 0.000 0.994 142 E CA 0.826 57.146 56.400 -0.134 0.000 0.801 142 E CB 0.035 29.721 29.700 -0.023 0.000 0.743 142 E HN 0.118 nan 8.360 nan 0.000 0.453 143 L N 0.648 121.612 121.223 -0.431 0.000 2.044 143 L HA 0.022 4.366 4.340 0.006 0.000 0.205 143 L C 2.270 178.836 176.870 -0.506 0.000 1.075 143 L CA 2.071 56.465 54.840 -0.742 0.000 0.747 143 L CB -0.769 40.690 42.059 -1.001 0.000 0.903 143 L HN 0.147 nan 8.230 nan 0.000 0.435 144 A N -0.155 122.558 122.820 -0.178 0.000 1.940 144 A HA -0.270 4.054 4.320 0.006 0.000 0.219 144 A C 2.544 180.296 177.584 0.279 0.000 1.176 144 A CA 1.901 53.999 52.037 0.103 0.000 0.631 144 A CB -0.708 18.424 19.000 0.221 0.000 0.814 144 A HN 0.539 nan 8.150 nan 0.000 0.446 145 R N -0.424 120.125 120.500 0.081 0.000 2.073 145 R HA -0.132 4.211 4.340 0.006 0.000 0.234 145 R C 2.476 178.812 176.300 0.060 0.000 1.134 145 R CA 1.945 57.946 56.100 -0.166 0.000 0.952 145 R CB -0.422 29.469 30.300 -0.682 0.000 0.850 145 R HN 0.495 nan 8.270 nan 0.000 0.433 146 S N -0.304 115.382 115.700 -0.023 0.000 2.356 146 S HA -0.120 4.354 4.470 0.006 0.000 0.223 146 S C 1.825 176.611 174.600 0.310 0.000 1.032 146 S CA 1.092 59.330 58.200 0.064 0.000 1.005 146 S CB -0.324 62.844 63.200 -0.054 0.000 0.867 146 S HN 0.379 nan 8.310 nan 0.000 0.449 147 F N 0.943 120.940 119.950 0.078 0.000 2.102 147 F HA 0.069 4.600 4.527 0.006 0.000 0.298 147 F C 2.142 178.048 175.800 0.176 0.000 1.105 147 F CA 0.341 58.389 58.000 0.079 0.000 1.239 147 F CB -1.630 37.392 39.000 0.037 0.000 0.991 147 F HN 0.304 nan 8.300 nan 0.000 0.474 148 F N -0.352 119.786 119.950 0.314 0.000 2.134 148 F HA -0.231 4.299 4.527 0.006 0.000 0.299 148 F C 2.497 178.419 175.800 0.204 0.000 1.097 148 F CA 1.426 59.572 58.000 0.242 0.000 1.264 148 F CB -0.698 38.499 39.000 0.329 0.000 1.001 148 F HN 0.099 nan 8.300 nan 0.000 0.479 149 W N 1.380 122.728 121.300 0.080 0.000 2.335 149 W HA -0.266 4.398 4.660 0.007 0.000 0.311 149 W C 2.120 178.587 176.519 -0.087 0.000 1.213 149 W CA 2.240 59.560 57.345 -0.042 0.000 1.274 149 W CB -0.715 28.749 29.460 0.006 0.000 1.148 149 W HN 0.181 nan 8.180 nan 0.000 0.498 150 Q N -0.261 119.657 119.800 0.195 0.000 2.124 150 Q HA -0.190 4.154 4.340 0.006 0.000 0.202 150 Q C 2.138 178.080 176.000 -0.098 0.000 0.977 150 Q CA 1.912 57.757 55.803 0.069 0.000 0.850 150 Q CB -0.425 28.365 28.738 0.088 0.000 0.901 150 Q HN 0.155 nan 8.270 nan 0.000 0.429 151 V N 0.673 120.493 119.914 -0.157 0.000 2.358 151 V HA -0.246 3.878 4.120 0.006 0.000 0.246 151 V C 2.119 177.971 176.094 -0.403 0.000 1.047 151 V CA 1.192 63.342 62.300 -0.251 0.000 1.035 151 V CB -0.445 31.252 31.823 -0.210 0.000 0.658 151 V HN 0.259 nan 8.190 nan 0.000 0.452 152 L N 0.033 120.907 121.223 -0.582 0.000 2.013 152 L HA -0.188 4.156 4.340 0.006 0.000 0.212 152 L C 2.598 179.087 176.870 -0.634 0.000 1.073 152 L CA 1.847 56.249 54.840 -0.730 0.000 0.753 152 L CB -1.168 40.404 42.059 -0.813 0.000 0.890 152 L HN 0.342 nan 8.230 nan 0.000 0.432 153 E N -0.635 119.266 120.200 -0.497 0.000 2.077 153 E HA -0.197 4.157 4.350 0.006 0.000 0.193 153 E C 2.269 178.807 176.600 -0.104 0.000 0.989 153 E CA 1.350 57.563 56.400 -0.312 0.000 0.800 153 E CB -0.340 29.274 29.700 -0.144 0.000 0.746 153 E HN 0.501 nan 8.360 nan 0.000 0.452 154 A N 1.028 123.862 122.820 0.022 0.000 1.902 154 A HA -0.132 4.191 4.320 0.006 0.000 0.217 154 A C 2.620 180.232 177.584 0.046 0.000 1.181 154 A CA 1.478 53.625 52.037 0.183 0.000 0.623 154 A CB -0.634 18.392 19.000 0.044 0.000 0.818 154 A HN 0.136 nan 8.150 nan 0.000 0.443 155 V N -0.110 119.672 119.914 -0.219 0.000 2.358 155 V HA -0.230 3.893 4.120 0.006 0.000 0.246 155 V C 2.598 178.437 176.094 -0.425 0.000 1.047 155 V CA 2.071 64.171 62.300 -0.333 0.000 1.035 155 V CB -0.827 30.656 31.823 -0.567 0.000 0.658 155 V HN 0.507 nan 8.190 nan 0.000 0.452 156 R N -0.572 119.591 120.500 -0.561 0.000 2.091 156 R HA -0.227 4.117 4.340 0.006 0.000 0.238 156 R C 2.337 178.570 176.300 -0.111 0.000 1.136 156 R CA 2.024 57.910 56.100 -0.357 0.000 0.959 156 R CB -0.591 29.490 30.300 -0.365 0.000 0.856 156 R HN 0.671 nan 8.270 nan 0.000 0.437 157 H N 0.225 119.177 119.070 -0.197 0.000 2.319 157 H HA -0.168 4.392 4.556 0.006 0.000 0.297 157 H C 2.001 177.345 175.328 0.026 0.000 1.097 157 H CA 2.176 58.134 56.048 -0.150 0.000 1.285 157 H CB -0.351 29.286 29.762 -0.209 0.000 1.368 157 H HN 0.182 nan 8.280 nan 0.000 0.495 158 C N 0.363 119.719 119.300 0.093 0.000 2.413 158 C HA -0.168 4.296 4.460 0.006 0.000 0.277 158 C C 2.620 177.715 174.990 0.174 0.000 1.228 158 C CA 1.331 60.451 59.018 0.170 0.000 1.731 158 C CB -1.216 26.757 27.740 0.390 0.000 2.042 158 C HN 0.720 nan 8.230 nan 0.000 0.468 159 H N 0.452 119.550 119.070 0.046 0.000 2.353 159 H HA -0.120 4.440 4.556 0.007 0.000 0.300 159 H C 1.915 177.251 175.328 0.013 0.000 1.090 159 H CA 1.347 57.443 56.048 0.080 0.000 1.327 159 H CB -0.229 29.654 29.762 0.202 0.000 1.383 159 H HN 0.496 nan 8.280 nan 0.000 0.508 160 N N 0.592 119.344 118.700 0.087 0.000 2.205 160 N HA -0.119 4.625 4.740 0.006 0.000 0.186 160 N C 1.588 177.054 175.510 -0.073 0.000 1.015 160 N CA 0.851 53.892 53.050 -0.015 0.000 0.862 160 N CB -0.454 37.985 38.487 -0.080 0.000 0.986 160 N HN 0.290 nan 8.380 nan 0.000 0.429 161 C N -0.514 118.704 119.300 -0.137 0.000 2.626 161 C HA 0.373 4.837 4.460 0.006 0.000 0.266 161 C C 1.534 176.484 174.990 -0.067 0.000 1.317 161 C CA 0.087 59.021 59.018 -0.139 0.000 1.716 161 C CB -1.129 26.466 27.740 -0.243 0.000 1.819 161 C HN 0.617 nan 8.230 nan 0.000 0.578 162 G N 0.590 109.371 108.800 -0.031 0.000 2.137 162 G HA2 -0.186 3.777 3.960 0.006 0.000 0.237 162 G HA3 -0.186 3.777 3.960 0.006 0.000 0.237 162 G C -0.148 174.744 174.900 -0.013 0.000 1.002 162 G CA 0.290 45.377 45.100 -0.021 0.000 0.702 162 G HN 0.415 nan 8.290 nan 0.000 0.515 163 V N 0.638 120.557 119.914 0.009 0.000 2.487 163 V HA 0.688 4.812 4.120 0.006 0.000 0.298 163 V C 0.086 176.215 176.094 0.058 0.000 1.028 163 V CA -0.933 61.402 62.300 0.058 0.000 0.860 163 V CB 1.755 33.649 31.823 0.119 0.000 0.991 163 V HN 0.421 nan 8.190 nan 0.000 0.427 164 L N 4.304 125.533 121.223 0.010 0.000 2.264 164 L HA 0.459 4.803 4.340 0.006 0.000 0.289 164 L C 1.252 178.157 176.870 0.059 0.000 1.044 164 L CA 0.267 55.097 54.840 -0.016 0.000 0.807 164 L CB 0.863 42.855 42.059 -0.112 0.000 1.192 164 L HN 0.730 nan 8.230 nan 0.000 0.425 165 H N 5.001 124.082 119.070 0.018 0.000 2.307 165 H HA -0.004 4.556 4.556 0.007 0.000 0.303 165 H C 0.583 175.807 175.328 -0.173 0.000 1.073 165 H CA 1.907 57.859 56.048 -0.160 0.000 1.338 165 H CB 0.503 30.098 29.762 -0.279 0.000 1.389 165 H HN 0.746 nan 8.280 nan 0.000 0.503 166 R N -0.382 120.153 120.500 0.058 0.000 3.954 166 R HA -0.176 4.167 4.340 0.006 0.000 0.422 166 R C -0.574 175.753 176.300 0.046 0.000 1.091 166 R CA 1.085 57.201 56.100 0.027 0.000 1.168 166 R CB -1.602 28.657 30.300 -0.068 0.000 1.752 166 R HN 0.338 nan 8.270 nan 0.000 0.547 167 D N 0.280 120.762 120.400 0.137 0.000 3.007 167 D HA 0.258 4.902 4.640 0.006 0.000 0.363 167 D C -0.399 175.895 176.300 -0.010 0.000 1.474 167 D CA -0.289 53.730 54.000 0.031 0.000 0.767 167 D CB 0.278 41.000 40.800 -0.130 0.000 1.227 167 D HN 0.155 nan 8.370 nan 0.000 0.471 168 I N 2.263 122.780 120.570 -0.088 0.000 2.581 168 I HA 0.107 4.281 4.170 0.006 0.000 0.285 168 I C 0.548 176.415 176.117 -0.416 0.000 1.129 168 I CA 0.622 61.744 61.300 -0.297 0.000 1.397 168 I CB 0.133 38.018 38.000 -0.191 0.000 1.399 168 I HN 0.062 nan 8.210 nan 0.000 0.537 169 K N 3.350 123.460 120.400 -0.483 0.000 2.607 169 K HA 0.267 4.591 4.320 0.006 0.000 0.287 169 K C -0.242 176.209 176.600 -0.248 0.000 0.996 169 K CA -0.833 55.024 56.287 -0.716 0.000 0.876 169 K CB 0.964 32.762 32.500 -1.170 0.000 1.496 169 K HN 0.332 nan 8.250 nan 0.000 0.415 170 D N 0.898 121.284 120.400 -0.024 0.000 2.182 170 D HA -0.226 4.418 4.640 0.006 0.000 0.201 170 D C 0.903 177.252 176.300 0.082 0.000 0.986 170 D CA 1.567 55.621 54.000 0.091 0.000 0.847 170 D CB -0.189 40.742 40.800 0.218 0.000 0.942 170 D HN 0.698 nan 8.370 nan 0.000 0.467 171 E N -0.250 119.989 120.200 0.065 0.000 2.265 171 E HA -0.090 4.264 4.350 0.006 0.000 0.196 171 E C 0.681 177.234 176.600 -0.078 0.000 0.996 171 E CA 0.698 57.097 56.400 -0.001 0.000 0.832 171 E CB -0.165 29.470 29.700 -0.108 0.000 0.756 171 E HN 0.285 nan 8.360 nan 0.000 0.491 172 N N 0.344 118.967 118.700 -0.128 0.000 2.279 172 N HA 0.202 4.946 4.740 0.006 0.000 0.226 172 N C -0.638 174.776 175.510 -0.161 0.000 1.126 172 N CA 0.231 53.190 53.050 -0.152 0.000 0.846 172 N CB 0.707 39.093 38.487 -0.169 0.000 1.050 172 N HN 0.081 nan 8.380 nan 0.000 0.502 173 I N 1.134 121.624 120.570 -0.134 0.000 2.447 173 I HA 0.301 4.475 4.170 0.006 0.000 0.287 173 I C -0.498 175.531 176.117 -0.145 0.000 1.023 173 I CA -0.578 60.627 61.300 -0.159 0.000 1.083 173 I CB 2.045 39.937 38.000 -0.180 0.000 1.245 173 I HN -0.303 nan 8.210 nan 0.000 0.434 174 L N 6.709 127.840 121.223 -0.154 0.000 2.325 174 L HA 0.564 4.908 4.340 0.006 0.000 0.279 174 L C -0.417 176.320 176.870 -0.222 0.000 1.054 174 L CA -0.721 54.033 54.840 -0.144 0.000 0.804 174 L CB 1.637 43.636 42.059 -0.101 0.000 1.200 174 L HN 0.463 nan 8.230 nan 0.000 0.436 175 I N 2.047 122.479 120.570 -0.231 0.000 2.328 175 I HA 0.122 4.295 4.170 0.006 0.000 0.287 175 I C -0.025 176.003 176.117 -0.148 0.000 1.012 175 I CA -0.454 60.671 61.300 -0.292 0.000 1.195 175 I CB 1.243 38.994 38.000 -0.415 0.000 1.350 175 I HN 0.497 nan 8.210 nan 0.000 0.464 176 D N 7.127 127.451 120.400 -0.127 0.000 2.357 176 D HA 0.068 4.712 4.640 0.006 0.000 0.265 176 D C 0.974 177.263 176.300 -0.019 0.000 1.334 176 D CA 0.250 54.215 54.000 -0.058 0.000 0.984 176 D CB 0.874 41.637 40.800 -0.062 0.000 1.077 176 D HN 0.493 nan 8.370 nan 0.000 0.514 177 L N 3.410 124.647 121.223 0.024 0.000 2.201 177 L HA -0.146 4.198 4.340 0.006 0.000 0.212 177 L C 1.905 178.871 176.870 0.161 0.000 1.105 177 L CA 0.555 55.447 54.840 0.086 0.000 0.775 177 L CB -0.205 41.927 42.059 0.121 0.000 0.913 177 L HN 0.284 nan 8.230 nan 0.000 0.440 178 N N 0.011 118.805 118.700 0.157 0.000 2.290 178 N HA -0.044 4.700 4.740 0.006 0.000 0.179 178 N C 1.784 177.444 175.510 0.250 0.000 1.016 178 N CA 0.944 54.151 53.050 0.262 0.000 0.871 178 N CB 0.042 38.599 38.487 0.118 0.000 0.987 178 N HN 0.255 nan 8.380 nan 0.000 0.431 179 R N -0.405 120.157 120.500 0.104 0.000 2.280 179 R HA 0.177 4.521 4.340 0.006 0.000 0.195 179 R C 0.679 176.991 176.300 0.021 0.000 0.935 179 R CA 0.518 56.651 56.100 0.054 0.000 1.033 179 R CB 0.247 30.556 30.300 0.015 0.000 0.964 179 R HN 0.151 nan 8.270 nan 0.000 0.489 180 G N 2.211 111.019 108.800 0.012 0.000 2.225 180 G HA2 -0.304 3.660 3.960 0.006 0.000 0.267 180 G HA3 -0.304 3.660 3.960 0.006 0.000 0.267 180 G C -0.384 174.520 174.900 0.007 0.000 1.024 180 G CA 0.330 45.444 45.100 0.022 0.000 0.784 180 G HN 0.387 nan 8.290 nan 0.000 0.507 181 E N -0.805 119.363 120.200 -0.052 0.000 2.166 181 E HA 0.593 4.947 4.350 0.006 0.000 0.275 181 E C -0.147 176.342 176.600 -0.185 0.000 0.941 181 E CA -0.989 55.352 56.400 -0.100 0.000 0.784 181 E CB 1.405 31.042 29.700 -0.105 0.000 1.115 181 E HN 0.100 nan 8.360 nan 0.000 0.399 182 L N 2.920 124.005 121.223 -0.228 0.000 2.357 182 L HA 0.374 4.718 4.340 0.006 0.000 0.273 182 L C -0.164 176.557 176.870 -0.249 0.000 1.080 182 L CA 0.062 54.724 54.840 -0.297 0.000 0.803 182 L CB 0.826 42.669 42.059 -0.360 0.000 1.174 182 L HN 0.368 nan 8.230 nan 0.000 0.443 183 K N 2.509 122.774 120.400 -0.224 0.000 2.507 183 K HA 0.432 4.755 4.320 0.006 0.000 0.252 183 K C -1.459 175.059 176.600 -0.138 0.000 0.943 183 K CA -0.853 55.324 56.287 -0.182 0.000 0.808 183 K CB 1.432 33.841 32.500 -0.152 0.000 1.142 183 K HN 0.391 nan 8.250 nan 0.000 0.426 184 L N 7.036 128.199 121.223 -0.100 0.000 2.360 184 L HA 0.394 4.738 4.340 0.006 0.000 0.276 184 L C -0.448 176.462 176.870 0.066 0.000 1.121 184 L CA 0.197 54.984 54.840 -0.089 0.000 0.845 184 L CB 0.346 42.336 42.059 -0.116 0.000 1.143 184 L HN 0.629 nan 8.230 nan 0.000 0.452 185 I N 0.549 121.125 120.570 0.011 0.000 3.294 185 I HA 0.619 4.793 4.170 0.006 0.000 0.311 185 I C -0.710 175.447 176.117 0.066 0.000 1.111 185 I CA -0.966 60.394 61.300 0.100 0.000 0.976 185 I CB 1.773 39.770 38.000 -0.004 0.000 1.260 185 I HN 0.578 nan 8.210 nan 0.000 0.474 186 D N 1.282 121.712 120.400 0.050 0.000 3.437 186 D HA -0.216 4.428 4.640 0.006 0.000 0.243 186 D C -0.673 175.438 176.300 -0.315 0.000 1.104 186 D CA 0.691 54.622 54.000 -0.115 0.000 1.009 186 D CB -0.998 39.677 40.800 -0.210 0.000 0.937 186 D HN 0.595 nan 8.370 nan 0.000 0.417 187 F N 0.011 119.791 119.950 -0.282 0.000 2.664 187 F HA 0.312 4.842 4.527 0.006 0.000 0.301 187 F C 2.351 177.944 175.800 -0.345 0.000 1.126 187 F CA 0.175 57.934 58.000 -0.401 0.000 1.373 187 F CB 0.583 39.429 39.000 -0.256 0.000 1.042 187 F HN 0.375 nan 8.300 nan 0.000 0.535 188 G N -0.723 107.957 108.800 -0.200 0.000 2.559 188 G HA2 -0.149 3.814 3.960 0.006 0.000 0.216 188 G HA3 -0.149 3.814 3.960 0.006 0.000 0.216 188 G C 1.355 176.119 174.900 -0.227 0.000 1.126 188 G CA 0.712 45.696 45.100 -0.193 0.000 0.778 188 G HN 0.329 nan 8.290 nan 0.000 0.543 189 S N -0.264 115.259 115.700 -0.294 0.000 2.578 189 S HA 0.362 4.836 4.470 0.006 0.000 0.231 189 S C 1.271 175.709 174.600 -0.270 0.000 0.994 189 S CA -0.143 57.874 58.200 -0.304 0.000 0.956 189 S CB 0.924 63.897 63.200 -0.378 0.000 0.870 189 S HN 0.499 nan 8.310 nan 0.000 0.494 190 G N 1.273 109.924 108.800 -0.249 0.000 2.616 190 G HA2 0.679 4.643 3.960 0.006 0.000 0.268 190 G HA3 0.679 4.643 3.960 0.006 0.000 0.268 190 G C -0.406 174.442 174.900 -0.088 0.000 1.213 190 G CA -0.013 44.983 45.100 -0.173 0.000 0.926 190 G HN 0.491 nan 8.290 nan 0.000 0.523 191 A N -0.888 121.910 122.820 -0.035 0.000 2.569 191 A HA 0.678 5.002 4.320 0.006 0.000 0.290 191 A C -0.379 177.240 177.584 0.058 0.000 1.136 191 A CA -0.793 51.265 52.037 0.035 0.000 0.710 191 A CB 0.821 19.906 19.000 0.141 0.000 1.303 191 A HN 0.706 nan 8.150 nan 0.000 0.413 192 L N 0.989 122.254 121.223 0.069 0.000 2.490 192 L HA 0.114 4.458 4.340 0.006 0.000 0.274 192 L C 0.110 177.049 176.870 0.115 0.000 1.201 192 L CA -0.292 54.581 54.840 0.055 0.000 0.869 192 L CB 0.222 42.296 42.059 0.024 0.000 1.123 192 L HN 0.689 nan 8.230 nan 0.000 0.484 193 L N 5.664 126.921 121.223 0.058 0.000 2.416 193 L HA 0.227 4.571 4.340 0.006 0.000 0.272 193 L C 0.080 176.986 176.870 0.060 0.000 1.161 193 L CA 0.543 55.420 54.840 0.062 0.000 0.845 193 L CB 0.170 42.181 42.059 -0.080 0.000 1.119 193 L HN 0.674 nan 8.230 nan 0.000 0.464 194 K N 2.129 122.581 120.400 0.087 0.000 2.495 194 K HA 0.443 4.767 4.320 0.006 0.000 0.268 194 K C -0.896 175.709 176.600 0.007 0.000 1.008 194 K CA -0.837 55.435 56.287 -0.024 0.000 0.882 194 K CB 1.301 33.702 32.500 -0.165 0.000 1.443 194 K HN 0.393 nan 8.250 nan 0.000 0.447 195 D N 0.957 121.351 120.400 -0.011 0.000 2.369 195 D HA 0.017 4.661 4.640 0.006 0.000 0.211 195 D C 0.208 176.569 176.300 0.101 0.000 1.077 195 D CA 0.515 54.543 54.000 0.047 0.000 0.842 195 D CB 0.708 41.517 40.800 0.015 0.000 0.947 195 D HN 0.714 nan 8.370 nan 0.000 0.509 196 T N -1.916 112.629 114.554 -0.015 0.000 2.910 196 T HA 0.456 4.810 4.350 0.006 0.000 0.279 196 T C 0.590 175.117 174.700 -0.288 0.000 0.989 196 T CA -0.775 61.294 62.100 -0.050 0.000 0.968 196 T CB 1.630 70.425 68.868 -0.121 0.000 1.135 196 T HN -0.287 nan 8.240 nan 0.000 0.562 197 V N 1.289 120.957 119.914 -0.409 0.000 2.715 197 V HA 0.196 4.320 4.120 0.006 0.000 0.299 197 V C -0.614 175.150 176.094 -0.550 0.000 1.054 197 V CA -0.341 61.586 62.300 -0.622 0.000 1.077 197 V CB -0.491 31.071 31.823 -0.435 0.000 0.972 197 V HN 0.743 nan 8.190 nan 0.000 0.484 198 Y N 1.996 121.930 120.300 -0.610 0.000 2.323 198 Y HA 0.400 4.954 4.550 0.005 0.000 0.331 198 Y C 1.294 176.939 175.900 -0.424 0.000 1.092 198 Y CA -0.260 57.494 58.100 -0.577 0.000 1.150 198 Y CB 1.664 39.580 38.460 -0.906 0.000 1.200 198 Y HN 0.734 nan 8.280 nan 0.000 0.472 199 T N -3.236 111.331 114.554 0.022 0.000 3.043 199 T HA 0.111 4.464 4.350 0.006 0.000 0.272 199 T C -0.376 174.542 174.700 0.364 0.000 0.990 199 T CA -0.411 61.813 62.100 0.207 0.000 0.897 199 T CB -0.156 68.790 68.868 0.130 0.000 1.111 199 T HN 0.631 nan 8.240 nan 0.000 0.529 200 D N 0.560 121.125 120.400 0.275 0.000 2.342 200 D HA 0.563 5.207 4.640 0.006 0.000 0.243 200 D C -1.251 175.134 176.300 0.142 0.000 1.019 200 D CA -0.867 53.277 54.000 0.240 0.000 0.864 200 D CB 2.270 43.162 40.800 0.152 0.000 1.315 200 D HN 0.148 nan 8.370 nan 0.000 0.468 201 F N 0.360 120.126 119.950 -0.308 0.000 2.639 201 F HA 0.252 4.783 4.527 0.006 0.000 0.326 201 F C -1.435 174.140 175.800 -0.375 0.000 1.150 201 F CA -0.681 56.956 58.000 -0.605 0.000 1.057 201 F CB 2.028 40.034 39.000 -1.657 0.000 1.300 201 F HN 0.282 nan 8.300 nan 0.000 0.486 202 D N 3.833 123.632 120.400 -1.001 0.000 2.620 202 D HA 0.193 4.837 4.640 0.006 0.000 0.260 202 D C 0.814 176.544 176.300 -0.950 0.000 1.367 202 D CA 0.051 53.595 54.000 -0.760 0.000 0.805 202 D CB 1.230 41.813 40.800 -0.362 0.000 1.096 202 D HN 0.699 nan 8.370 nan 0.000 0.488 203 G N 0.386 108.094 108.800 -1.820 0.000 2.514 203 G HA2 0.192 4.156 3.960 0.006 0.000 0.245 203 G HA3 0.192 4.156 3.960 0.006 0.000 0.245 203 G C 0.167 174.767 174.900 -0.499 0.000 1.488 203 G CA 0.067 44.568 45.100 -1.000 0.000 1.063 203 G HN -0.021 nan 8.290 nan 0.000 0.557 204 T N 0.036 114.572 114.554 -0.029 0.000 2.743 204 T HA 0.265 4.619 4.350 0.006 0.000 0.293 204 T C 1.402 176.329 174.700 0.380 0.000 0.945 204 T CA -0.365 61.826 62.100 0.150 0.000 1.030 204 T CB 1.889 70.833 68.868 0.127 0.000 0.912 204 T HN 0.502 nan 8.240 nan 0.000 0.483 205 R N 2.588 123.290 120.500 0.336 0.000 2.081 205 R HA -0.101 4.242 4.340 0.006 0.000 0.235 205 R C 2.213 178.684 176.300 0.285 0.000 1.131 205 R CA 1.695 58.010 56.100 0.358 0.000 0.960 205 R CB -0.438 30.038 30.300 0.293 0.000 0.856 205 R HN 0.637 nan 8.270 nan 0.000 0.436 206 V N -2.168 117.905 119.914 0.264 0.000 3.078 206 V HA -0.122 4.002 4.120 0.006 0.000 0.265 206 V C 1.028 177.233 176.094 0.185 0.000 1.122 206 V CA 1.252 63.670 62.300 0.197 0.000 1.141 206 V CB -0.739 31.149 31.823 0.108 0.000 0.735 206 V HN 0.271 nan 8.190 nan 0.000 0.498 207 Y N 1.424 121.855 120.300 0.219 0.000 2.458 207 Y HA 0.380 4.933 4.550 0.006 0.000 0.256 207 Y C 1.648 177.717 175.900 0.281 0.000 1.159 207 Y CA 0.236 58.486 58.100 0.250 0.000 1.261 207 Y CB 0.382 38.944 38.460 0.169 0.000 1.119 207 Y HN 0.405 nan 8.280 nan 0.000 0.524 208 S N 1.759 117.603 115.700 0.240 0.000 2.586 208 S HA 0.433 4.907 4.470 0.006 0.000 0.274 208 S C -2.708 171.690 174.600 -0.336 0.000 1.281 208 S CA -1.559 56.529 58.200 -0.186 0.000 1.035 208 S CB 1.550 64.461 63.200 -0.481 0.000 0.962 208 S HN -0.072 nan 8.310 nan 0.000 0.512 209 P HA 0.346 nan 4.420 nan 0.000 0.278 209 P C -2.152 174.693 177.300 -0.759 0.000 1.258 209 P CA -1.969 60.390 63.100 -1.235 0.000 0.811 209 P CB 0.380 31.614 31.700 -0.777 0.000 1.063 210 P HA -0.191 nan 4.420 nan 0.000 0.216 210 P C 1.390 178.509 177.300 -0.301 0.000 1.150 210 P CA 1.679 64.477 63.100 -0.503 0.000 0.837 210 P CB -0.168 31.248 31.700 -0.473 0.000 0.786 211 E N -0.443 119.656 120.200 -0.169 0.000 2.153 211 E HA -0.203 4.150 4.350 0.006 0.000 0.194 211 E C 2.151 178.824 176.600 0.123 0.000 0.988 211 E CA 0.933 57.386 56.400 0.087 0.000 0.811 211 E CB -1.474 28.356 29.700 0.217 0.000 0.746 211 E HN 0.446 nan 8.360 nan 0.000 0.466 212 W N 1.921 123.143 121.300 -0.129 0.000 2.379 212 W HA -0.143 4.520 4.660 0.005 0.000 0.307 212 W C 1.823 178.304 176.519 -0.064 0.000 1.200 212 W CA 0.750 58.028 57.345 -0.111 0.000 1.297 212 W CB -0.046 29.154 29.460 -0.433 0.000 1.140 212 W HN -0.069 nan 8.180 nan 0.000 0.507 213 I N 1.462 121.841 120.570 -0.318 0.000 2.163 213 I HA -0.291 3.883 4.170 0.006 0.000 0.243 213 I C 2.540 178.418 176.117 -0.399 0.000 1.085 213 I CA 1.704 62.790 61.300 -0.357 0.000 1.347 213 I CB -1.410 36.457 38.000 -0.223 0.000 1.044 213 I HN 0.082 nan 8.210 nan 0.000 0.408 214 R N -0.520 119.689 120.500 -0.485 0.000 2.062 214 R HA -0.117 4.227 4.340 0.006 0.000 0.226 214 R C 1.646 177.508 176.300 -0.730 0.000 1.125 214 R CA 1.335 56.989 56.100 -0.744 0.000 0.966 214 R CB -0.082 29.462 30.300 -1.260 0.000 0.861 214 R HN 0.351 nan 8.270 nan 0.000 0.433 215 Y N -1.763 118.461 120.300 -0.126 0.000 2.500 215 Y HA 0.257 4.811 4.550 0.005 0.000 0.246 215 Y C -0.125 175.758 175.900 -0.030 0.000 1.146 215 Y CA -0.557 57.495 58.100 -0.081 0.000 1.230 215 Y CB -0.137 38.311 38.460 -0.020 0.000 1.214 215 Y HN 0.111 nan 8.280 nan 0.000 0.526 216 H N 0.533 119.443 119.070 -0.266 0.000 2.741 216 H HA -0.183 4.376 4.556 0.005 0.000 0.305 216 H C -0.204 175.280 175.328 0.260 0.000 1.169 216 H CA 0.569 56.395 56.048 -0.370 0.000 1.144 216 H CB -0.687 28.844 29.762 -0.384 0.000 1.397 216 H HN 0.379 nan 8.280 nan 0.000 0.409 217 R N 0.290 121.062 120.500 0.453 0.000 2.604 217 R HA 0.483 4.827 4.340 0.006 0.000 0.281 217 R C -1.270 175.266 176.300 0.393 0.000 1.020 217 R CA -0.746 55.549 56.100 0.326 0.000 0.899 217 R CB 2.156 32.551 30.300 0.157 0.000 1.205 217 R HN 0.223 nan 8.270 nan 0.000 0.450 218 Y N -1.835 118.541 120.300 0.126 0.000 2.641 218 Y HA 0.477 5.030 4.550 0.006 0.000 0.333 218 Y C -1.266 174.625 175.900 -0.016 0.000 1.174 218 Y CA -1.364 56.782 58.100 0.076 0.000 1.057 218 Y CB 0.941 39.433 38.460 0.053 0.000 1.322 218 Y HN 0.499 nan 8.280 nan 0.000 0.457 219 H N 0.633 119.843 119.070 0.233 0.000 2.472 219 H HA 0.471 5.031 4.556 0.007 0.000 0.335 219 H C 0.985 176.503 175.328 0.317 0.000 1.136 219 H CA 0.396 56.573 56.048 0.215 0.000 1.264 219 H CB 2.044 31.880 29.762 0.124 0.000 1.486 219 H HN 1.017 nan 8.280 nan 0.000 0.517 220 G N 1.569 110.619 108.800 0.416 0.000 2.453 220 G HA2 -0.245 3.718 3.960 0.006 0.000 0.215 220 G HA3 -0.245 3.718 3.960 0.006 0.000 0.215 220 G C 1.780 176.818 174.900 0.231 0.000 1.201 220 G CA 0.333 45.584 45.100 0.251 0.000 0.784 220 G HN 0.449 nan 8.290 nan 0.000 0.545 221 R N 0.848 121.469 120.500 0.201 0.000 2.083 221 R HA -0.108 4.236 4.340 0.006 0.000 0.237 221 R C 3.112 179.462 176.300 0.083 0.000 1.137 221 R CA 1.962 58.142 56.100 0.133 0.000 0.951 221 R CB -0.734 29.550 30.300 -0.028 0.000 0.851 221 R HN 0.515 nan 8.270 nan 0.000 0.434 222 S N -0.001 115.768 115.700 0.114 0.000 2.402 222 S HA -0.045 4.429 4.470 0.006 0.000 0.229 222 S C 2.185 176.901 174.600 0.193 0.000 1.021 222 S CA 0.960 59.235 58.200 0.124 0.000 0.974 222 S CB -0.218 63.064 63.200 0.136 0.000 0.800 222 S HN 0.380 nan 8.310 nan 0.000 0.484 223 A N 2.162 125.103 122.820 0.202 0.000 1.930 223 A HA 0.323 4.646 4.320 0.006 0.000 0.217 223 A C 2.516 180.204 177.584 0.174 0.000 1.175 223 A CA 1.602 53.715 52.037 0.128 0.000 0.627 223 A CB -1.408 17.584 19.000 -0.014 0.000 0.815 223 A HN 0.782 nan 8.150 nan 0.000 0.443 224 A N -0.496 122.445 122.820 0.202 0.000 1.877 224 A HA -0.021 4.303 4.320 0.006 0.000 0.216 224 A C 2.218 179.953 177.584 0.252 0.000 1.186 224 A CA 1.817 54.001 52.037 0.243 0.000 0.620 224 A CB -0.964 18.256 19.000 0.367 0.000 0.822 224 A HN 0.394 nan 8.150 nan 0.000 0.443 225 V N -1.037 119.016 119.914 0.232 0.000 2.407 225 V HA -0.257 3.867 4.120 0.006 0.000 0.248 225 V C 2.254 178.461 176.094 0.189 0.000 1.055 225 V CA 1.743 64.159 62.300 0.193 0.000 1.049 225 V CB -0.938 30.927 31.823 0.070 0.000 0.662 225 V HN 0.849 nan 8.190 nan 0.000 0.455 226 W N 1.761 123.107 121.300 0.077 0.000 2.333 226 W HA -0.278 4.386 4.660 0.007 0.000 0.316 226 W C 2.814 179.395 176.519 0.103 0.000 1.215 226 W CA 2.796 60.186 57.345 0.075 0.000 1.278 226 W CB -0.681 28.810 29.460 0.051 0.000 1.154 226 W HN 0.511 nan 8.180 nan 0.000 0.486 227 S N 0.662 116.563 115.700 0.335 0.000 2.399 227 S HA -0.236 4.238 4.470 0.006 0.000 0.231 227 S C 2.088 176.829 174.600 0.236 0.000 1.022 227 S CA 1.579 59.974 58.200 0.325 0.000 0.983 227 S CB -1.042 62.352 63.200 0.324 0.000 0.803 227 S HN 0.351 nan 8.310 nan 0.000 0.480 228 L N 1.396 122.738 121.223 0.197 0.000 2.093 228 L HA 0.092 4.436 4.340 0.006 0.000 0.208 228 L C 3.036 180.041 176.870 0.226 0.000 1.085 228 L CA 1.012 56.026 54.840 0.291 0.000 0.755 228 L CB -1.200 41.029 42.059 0.282 0.000 0.904 228 L HN 0.513 nan 8.230 nan 0.000 0.435 229 G N 0.643 109.443 108.800 0.000 0.000 2.446 229 G HA2 -0.246 3.718 3.960 0.006 0.000 0.217 229 G HA3 -0.246 3.718 3.960 0.006 0.000 0.217 229 G C 1.506 176.237 174.900 -0.282 0.000 1.168 229 G CA 0.663 45.637 45.100 -0.211 0.000 0.771 229 G HN 0.156 nan 8.290 nan 0.000 0.551 230 I N 0.559 120.927 120.570 -0.336 0.000 2.163 230 I HA -0.112 4.062 4.170 0.006 0.000 0.243 230 I C 2.675 178.706 176.117 -0.144 0.000 1.085 230 I CA 0.863 61.941 61.300 -0.371 0.000 1.347 230 I CB -1.208 36.510 38.000 -0.470 0.000 1.044 230 I HN 0.173 nan 8.210 nan 0.000 0.408 231 L N 0.621 121.906 121.223 0.102 0.000 2.017 231 L HA -0.184 4.159 4.340 0.006 0.000 0.208 231 L C 2.360 179.270 176.870 0.067 0.000 1.073 231 L CA 1.572 56.549 54.840 0.228 0.000 0.745 231 L CB -0.742 41.517 42.059 0.333 0.000 0.894 231 L HN 0.128 nan 8.230 nan 0.000 0.432 232 L N -1.324 119.829 121.223 -0.116 0.000 2.017 232 L HA -0.244 4.100 4.340 0.006 0.000 0.208 232 L C 2.386 179.101 176.870 -0.258 0.000 1.073 232 L CA 1.986 56.586 54.840 -0.399 0.000 0.745 232 L CB -1.078 40.374 42.059 -1.012 0.000 0.894 232 L HN 0.468 nan 8.230 nan 0.000 0.432 233 Y N 0.265 120.373 120.300 -0.320 0.000 2.114 233 Y HA -0.348 4.206 4.550 0.007 0.000 0.282 233 Y C 2.453 178.214 175.900 -0.233 0.000 1.165 233 Y CA 2.204 60.117 58.100 -0.313 0.000 1.148 233 Y CB -0.308 37.870 38.460 -0.471 0.000 0.972 233 Y HN 0.480 nan 8.280 nan 0.000 0.504 234 D N -0.304 120.110 120.400 0.023 0.000 2.104 234 D HA -0.259 4.384 4.640 0.006 0.000 0.194 234 D C 2.136 178.422 176.300 -0.024 0.000 0.994 234 D CA 2.232 56.247 54.000 0.025 0.000 0.830 234 D CB -0.268 40.580 40.800 0.081 0.000 0.959 234 D HN 0.442 nan 8.370 nan 0.000 0.452 235 M N -0.278 119.319 119.600 -0.005 0.000 2.065 235 M HA -0.158 4.326 4.480 0.006 0.000 0.259 235 M C 2.288 178.554 176.300 -0.056 0.000 1.069 235 M CA 1.759 57.072 55.300 0.021 0.000 1.110 235 M CB -0.269 32.382 32.600 0.085 0.000 1.328 235 M HN 0.175 nan 8.290 nan 0.000 0.405 236 V N -4.433 115.387 119.914 -0.155 0.000 3.406 236 V HA -0.026 4.097 4.120 0.006 0.000 0.263 236 V C 1.467 177.421 176.094 -0.233 0.000 1.172 236 V CA 0.702 62.895 62.300 -0.178 0.000 1.140 236 V CB -0.589 31.102 31.823 -0.220 0.000 0.784 236 V HN 0.540 nan 8.190 nan 0.000 0.467 237 C N 0.708 119.804 119.300 -0.339 0.000 3.230 237 C HA 0.699 5.162 4.460 0.006 0.000 0.300 237 C C 2.167 177.052 174.990 -0.174 0.000 1.292 237 C CA 0.368 59.178 59.018 -0.345 0.000 1.707 237 C CB -0.247 27.048 27.740 -0.742 0.000 2.181 237 C HN 0.917 nan 8.230 nan 0.000 0.655 238 G N 1.110 109.835 108.800 -0.125 0.000 2.199 238 G HA2 -0.179 3.784 3.960 0.006 0.000 0.254 238 G HA3 -0.179 3.784 3.960 0.006 0.000 0.254 238 G C -0.384 174.481 174.900 -0.058 0.000 0.982 238 G CA 0.750 45.802 45.100 -0.080 0.000 0.632 238 G HN 0.501 nan 8.290 nan 0.000 0.529 239 D N -0.777 119.612 120.400 -0.019 0.000 2.615 239 D HA 0.509 5.153 4.640 0.006 0.000 0.267 239 D C 0.709 177.055 176.300 0.077 0.000 1.236 239 D CA -0.190 53.822 54.000 0.020 0.000 0.839 239 D CB 1.157 41.971 40.800 0.023 0.000 1.380 239 D HN 0.722 nan 8.370 nan 0.000 0.433 240 I N -0.726 119.842 120.570 -0.003 0.000 2.836 240 I HA 0.316 4.490 4.170 0.006 0.000 0.285 240 I C -1.530 174.383 176.117 -0.341 0.000 1.174 240 I CA -1.065 60.132 61.300 -0.172 0.000 1.405 240 I CB 0.746 38.571 38.000 -0.293 0.000 1.385 240 I HN 0.202 nan 8.210 nan 0.000 0.594 241 P HA 0.072 nan 4.420 nan 0.000 0.224 241 P C -0.222 176.632 177.300 -0.743 0.000 1.157 241 P CA 1.068 63.384 63.100 -1.306 0.000 0.799 241 P CB 0.093 30.360 31.700 -2.389 0.000 0.809 242 F N -0.324 119.460 119.950 -0.278 0.000 2.520 242 F HA 0.398 4.929 4.527 0.006 0.000 0.322 242 F C 1.338 177.040 175.800 -0.163 0.000 1.103 242 F CA -1.037 56.864 58.000 -0.164 0.000 0.926 242 F CB 1.397 40.347 39.000 -0.083 0.000 1.154 242 F HN -0.324 nan 8.300 nan 0.000 0.453 243 E N 0.200 120.381 120.200 -0.032 0.000 2.399 243 E HA 0.074 4.428 4.350 0.006 0.000 0.205 243 E C -0.013 176.381 176.600 -0.344 0.000 0.906 243 E CA 0.483 56.719 56.400 -0.273 0.000 0.998 243 E CB 0.423 29.803 29.700 -0.534 0.000 1.002 243 E HN 0.481 nan 8.360 nan 0.000 0.501 244 H N 0.837 119.955 119.070 0.080 0.000 2.529 244 H HA 0.168 4.727 4.556 0.006 0.000 0.348 244 H C 0.362 175.688 175.328 -0.004 0.000 1.152 244 H CA -0.513 55.556 56.048 0.034 0.000 1.202 244 H CB 1.692 31.461 29.762 0.012 0.000 1.562 244 H HN -0.127 nan 8.280 nan 0.000 0.515 245 D N 1.192 121.654 120.400 0.103 0.000 2.170 245 D HA -0.198 4.446 4.640 0.006 0.000 0.193 245 D C 1.747 178.009 176.300 -0.063 0.000 1.004 245 D CA 1.497 55.498 54.000 0.001 0.000 0.860 245 D CB 0.191 40.984 40.800 -0.011 0.000 0.931 245 D HN 0.655 nan 8.370 nan 0.000 0.448 246 E N 1.096 121.274 120.200 -0.036 0.000 2.153 246 E HA -0.179 4.175 4.350 0.006 0.000 0.194 246 E C 1.831 178.355 176.600 -0.126 0.000 0.988 246 E CA 0.793 57.146 56.400 -0.078 0.000 0.811 246 E CB -0.588 29.078 29.700 -0.056 0.000 0.746 246 E HN 0.488 nan 8.360 nan 0.000 0.466 247 E N 0.968 121.100 120.200 -0.114 0.000 2.047 247 E HA -0.074 4.280 4.350 0.006 0.000 0.191 247 E C 2.385 178.522 176.600 -0.772 0.000 0.987 247 E CA 0.908 57.144 56.400 -0.273 0.000 0.799 247 E CB -0.222 29.452 29.700 -0.044 0.000 0.752 247 E HN 0.245 nan 8.360 nan 0.000 0.449 248 I N 1.634 121.846 120.570 -0.596 0.000 2.163 248 I HA -0.263 3.911 4.170 0.006 0.000 0.243 248 I C 2.656 178.529 176.117 -0.407 0.000 1.085 248 I CA 1.224 62.193 61.300 -0.553 0.000 1.347 248 I CB -0.418 37.495 38.000 -0.144 0.000 1.044 248 I HN 0.214 nan 8.210 nan 0.000 0.408 249 I N -1.808 118.581 120.570 -0.301 0.000 3.419 249 I HA 0.152 4.326 4.170 0.006 0.000 0.286 249 I C 2.231 178.247 176.117 -0.168 0.000 1.268 249 I CA 0.931 62.094 61.300 -0.228 0.000 1.414 249 I CB -0.739 37.136 38.000 -0.208 0.000 1.074 249 I HN 0.051 nan 8.210 nan 0.000 0.457 250 G N 1.478 110.159 108.800 -0.198 0.000 2.471 250 G HA2 0.042 4.006 3.960 0.006 0.000 0.219 250 G HA3 0.042 4.006 3.960 0.006 0.000 0.219 250 G C 1.469 176.335 174.900 -0.058 0.000 1.125 250 G CA 0.703 45.731 45.100 -0.120 0.000 0.775 250 G HN 0.816 nan 8.290 nan 0.000 0.548 251 G N -1.641 107.132 108.800 -0.045 0.000 2.148 251 G HA2 -0.234 3.730 3.960 0.006 0.000 0.254 251 G HA3 -0.234 3.730 3.960 0.006 0.000 0.254 251 G C 0.148 175.106 174.900 0.096 0.000 0.981 251 G CA 0.365 45.502 45.100 0.062 0.000 0.670 251 G HN 0.524 nan 8.290 nan 0.000 0.528 252 Q N -0.150 119.706 119.800 0.094 0.000 2.322 252 Q HA 0.604 4.948 4.340 0.006 0.000 0.265 252 Q C -0.154 175.983 176.000 0.230 0.000 0.985 252 Q CA -0.550 55.340 55.803 0.146 0.000 0.849 252 Q CB 2.128 30.938 28.738 0.121 0.000 1.274 252 Q HN 0.304 nan 8.270 nan 0.000 0.449 253 V N 4.472 124.500 119.914 0.190 0.000 2.293 253 V HA 0.322 4.446 4.120 0.006 0.000 0.275 253 V C -0.377 175.783 176.094 0.111 0.000 1.021 253 V CA -0.784 61.559 62.300 0.072 0.000 0.815 253 V CB 0.334 32.144 31.823 -0.021 0.000 1.025 253 V HN 0.611 nan 8.190 nan 0.000 0.448 254 F N 5.750 125.670 119.950 -0.051 0.000 2.411 254 F HA 0.623 5.154 4.527 0.006 0.000 0.350 254 F C -0.417 175.366 175.800 -0.027 0.000 1.114 254 F CA -0.851 57.168 58.000 0.031 0.000 1.135 254 F CB 0.659 39.684 39.000 0.041 0.000 1.120 254 F HN 0.364 nan 8.300 nan 0.000 0.495 255 F N 6.695 126.302 119.950 -0.571 0.000 2.404 255 F HA 0.326 4.857 4.527 0.007 0.000 0.358 255 F C 1.350 176.646 175.800 -0.840 0.000 1.120 255 F CA -0.328 57.380 58.000 -0.486 0.000 1.144 255 F CB 1.061 39.847 39.000 -0.357 0.000 1.133 255 F HN 0.544 nan 8.300 nan 0.000 0.495 256 R N 1.135 121.446 120.500 -0.316 0.000 2.297 256 R HA 0.115 4.459 4.340 0.006 0.000 0.197 256 R C 0.073 176.327 176.300 -0.077 0.000 0.943 256 R CA 0.186 56.228 56.100 -0.097 0.000 1.038 256 R CB 0.195 30.597 30.300 0.169 0.000 0.957 256 R HN 0.554 nan 8.270 nan 0.000 0.484 257 Q N 1.200 120.930 119.800 -0.118 0.000 2.413 257 Q HA 0.265 4.609 4.340 0.006 0.000 0.276 257 Q C -1.323 174.618 176.000 -0.098 0.000 1.099 257 Q CA -1.110 54.636 55.803 -0.095 0.000 0.814 257 Q CB 1.869 30.535 28.738 -0.119 0.000 1.379 257 Q HN 0.070 nan 8.270 nan 0.000 0.436 258 R N 1.443 121.889 120.500 -0.090 0.000 2.446 258 R HA 0.363 4.707 4.340 0.006 0.000 0.325 258 R C -1.655 174.568 176.300 -0.128 0.000 0.997 258 R CA 0.399 56.438 56.100 -0.102 0.000 1.010 258 R CB -0.424 29.833 30.300 -0.071 0.000 0.946 258 R HN 0.384 nan 8.270 nan 0.000 0.422 259 V N 4.852 124.647 119.914 -0.198 0.000 2.686 259 V HA 0.321 4.445 4.120 0.006 0.000 0.306 259 V C -0.319 175.606 176.094 -0.282 0.000 1.065 259 V CA -0.643 61.498 62.300 -0.265 0.000 0.894 259 V CB 1.972 33.551 31.823 -0.406 0.000 1.004 259 V HN 0.989 nan 8.190 nan 0.000 0.424 260 S N 3.052 118.640 115.700 -0.186 0.000 2.558 260 S HA 0.009 4.483 4.470 0.006 0.000 0.287 260 S C 1.312 175.794 174.600 -0.196 0.000 1.321 260 S CA 0.408 58.535 58.200 -0.122 0.000 1.048 260 S CB 0.820 64.029 63.200 0.015 0.000 0.844 260 S HN 0.750 nan 8.310 nan 0.000 0.512 261 S N 2.357 117.979 115.700 -0.128 0.000 2.400 261 S HA -0.130 4.344 4.470 0.006 0.000 0.232 261 S C 1.685 176.256 174.600 -0.050 0.000 1.025 261 S CA 1.749 59.879 58.200 -0.117 0.000 0.993 261 S CB -0.540 62.622 63.200 -0.064 0.000 0.808 261 S HN 0.859 nan 8.310 nan 0.000 0.478 262 E N 0.356 120.570 120.200 0.023 0.000 2.072 262 E HA -0.069 4.284 4.350 0.006 0.000 0.191 262 E C 2.207 178.863 176.600 0.094 0.000 0.985 262 E CA 0.758 57.263 56.400 0.174 0.000 0.801 262 E CB -0.723 29.149 29.700 0.286 0.000 0.750 262 E HN 0.531 nan 8.360 nan 0.000 0.452 263 C N 0.757 119.876 119.300 -0.302 0.000 2.453 263 C HA -0.126 4.338 4.460 0.006 0.000 0.277 263 C C 2.445 177.107 174.990 -0.546 0.000 1.262 263 C CA 0.843 59.335 59.018 -0.876 0.000 1.718 263 C CB -0.820 26.194 27.740 -1.210 0.000 2.031 263 C HN 0.424 nan 8.230 nan 0.000 0.480 264 Q N -0.688 118.813 119.800 -0.499 0.000 2.112 264 Q HA -0.266 4.077 4.340 0.006 0.000 0.206 264 Q C 2.231 178.149 176.000 -0.136 0.000 0.987 264 Q CA 2.090 57.585 55.803 -0.513 0.000 0.858 264 Q CB -0.653 27.638 28.738 -0.745 0.000 0.905 264 Q HN 0.816 nan 8.270 nan 0.000 0.420 265 H N 0.740 119.740 119.070 -0.117 0.000 2.321 265 H HA -0.151 4.409 4.556 0.006 0.000 0.300 265 H C 2.162 177.534 175.328 0.074 0.000 1.087 265 H CA 1.531 57.598 56.048 0.031 0.000 1.319 265 H CB -0.015 29.827 29.762 0.134 0.000 1.379 265 H HN 0.205 nan 8.280 nan 0.000 0.501 266 L N 1.221 122.428 121.223 -0.026 0.000 2.017 266 L HA -0.140 4.203 4.340 0.006 0.000 0.208 266 L C 2.590 179.401 176.870 -0.098 0.000 1.073 266 L CA 1.383 56.100 54.840 -0.205 0.000 0.745 266 L CB -0.924 40.805 42.059 -0.550 0.000 0.894 266 L HN 0.299 nan 8.230 nan 0.000 0.432 267 I N -0.714 119.764 120.570 -0.153 0.000 2.127 267 I HA -0.334 3.839 4.170 0.006 0.000 0.241 267 I C 2.645 178.741 176.117 -0.035 0.000 1.075 267 I CA 1.453 62.691 61.300 -0.102 0.000 1.334 267 I CB -0.410 37.599 38.000 0.015 0.000 1.040 267 I HN 0.252 nan 8.210 nan 0.000 0.405 268 R N -0.510 120.007 120.500 0.028 0.000 2.120 268 R HA -0.214 4.130 4.340 0.006 0.000 0.234 268 R C 2.106 178.461 176.300 0.092 0.000 1.123 268 R CA 1.382 57.510 56.100 0.048 0.000 0.975 268 R CB -0.391 29.941 30.300 0.054 0.000 0.866 268 R HN 0.463 nan 8.270 nan 0.000 0.446 269 W N 1.029 122.228 121.300 -0.169 0.000 2.379 269 W HA -0.169 4.495 4.660 0.006 0.000 0.307 269 W C 1.983 178.490 176.519 -0.020 0.000 1.200 269 W CA 0.166 57.448 57.345 -0.105 0.000 1.297 269 W CB -0.870 28.512 29.460 -0.129 0.000 1.140 269 W HN -0.001 nan 8.180 nan 0.000 0.507 270 C N 0.136 119.461 119.300 0.041 0.000 2.411 270 C HA -0.136 4.328 4.460 0.006 0.000 0.279 270 C C 2.336 177.289 174.990 -0.062 0.000 1.288 270 C CA 0.757 59.739 59.018 -0.059 0.000 1.764 270 C CB -1.499 26.196 27.740 -0.075 0.000 1.974 270 C HN 0.113 nan 8.230 nan 0.000 0.498 271 L N 0.902 122.043 121.223 -0.135 0.000 2.783 271 L HA 0.271 4.615 4.340 0.006 0.000 0.236 271 L C 1.054 178.039 176.870 0.191 0.000 1.225 271 L CA -0.462 54.193 54.840 -0.307 0.000 1.026 271 L CB -0.687 41.047 42.059 -0.541 0.000 1.314 271 L HN 0.151 nan 8.230 nan 0.000 0.489 272 A N 0.190 123.176 122.820 0.276 0.000 2.520 272 A HA 0.133 4.457 4.320 0.006 0.000 0.245 272 A C 1.375 179.196 177.584 0.395 0.000 1.072 272 A CA -0.110 52.113 52.037 0.310 0.000 0.761 272 A CB 0.350 19.527 19.000 0.294 0.000 1.004 272 A HN 0.413 nan 8.150 nan 0.000 0.499 273 L N 1.742 123.147 121.223 0.304 0.000 2.042 273 L HA -0.140 4.204 4.340 0.006 0.000 0.210 273 L C 1.396 178.358 176.870 0.153 0.000 1.076 273 L CA 1.295 56.262 54.840 0.212 0.000 0.749 273 L CB -0.277 41.859 42.059 0.128 0.000 0.893 273 L HN 0.690 nan 8.230 nan 0.000 0.432 274 R N 0.009 120.604 120.500 0.158 0.000 2.267 274 R HA 0.102 4.446 4.340 0.006 0.000 0.319 274 R C -1.556 174.835 176.300 0.152 0.000 1.067 274 R CA -1.581 54.600 56.100 0.135 0.000 0.936 274 R CB 0.660 31.029 30.300 0.115 0.000 1.006 274 R HN -0.087 nan 8.270 nan 0.000 0.452 275 P HA -0.210 nan 4.420 nan 0.000 0.216 275 P C 1.062 178.430 177.300 0.113 0.000 1.150 275 P CA 1.346 64.531 63.100 0.142 0.000 0.837 275 P CB 0.236 32.024 31.700 0.146 0.000 0.786 276 S N -1.808 113.948 115.700 0.093 0.000 2.515 276 S HA -0.080 4.394 4.470 0.006 0.000 0.231 276 S C 1.399 176.073 174.600 0.124 0.000 0.987 276 S CA 0.851 59.098 58.200 0.078 0.000 0.936 276 S CB -0.916 62.317 63.200 0.055 0.000 0.766 276 S HN 0.053 nan 8.310 nan 0.000 0.528 277 D N 1.437 121.934 120.400 0.161 0.000 2.355 277 D HA 0.139 4.782 4.640 0.006 0.000 0.218 277 D C 0.609 177.103 176.300 0.324 0.000 1.004 277 D CA 0.251 54.395 54.000 0.240 0.000 0.880 277 D CB 0.030 40.964 40.800 0.224 0.000 0.911 277 D HN 0.498 nan 8.370 nan 0.000 0.528 278 R N 1.478 122.078 120.500 0.167 0.000 2.490 278 R HA 0.260 4.603 4.340 0.006 0.000 0.278 278 R C -2.173 173.970 176.300 -0.262 0.000 1.069 278 R CA -1.343 54.746 56.100 -0.018 0.000 1.080 278 R CB 0.377 30.696 30.300 0.031 0.000 1.030 278 R HN -0.001 nan 8.270 nan 0.000 0.491 279 P HA -0.015 nan 4.420 nan 0.000 0.272 279 P C -0.271 176.791 177.300 -0.397 0.000 1.223 279 P CA -0.275 62.292 63.100 -0.889 0.000 0.784 279 P CB 0.621 31.379 31.700 -1.570 0.000 0.923 280 T N -1.261 113.131 114.554 -0.271 0.000 2.788 280 T HA 0.157 4.511 4.350 0.006 0.000 0.287 280 T C 1.177 175.795 174.700 -0.136 0.000 1.007 280 T CA -0.215 61.746 62.100 -0.232 0.000 1.005 280 T CB -0.141 68.647 68.868 -0.133 0.000 1.012 280 T HN 0.087 nan 8.240 nan 0.000 0.530 281 F N 0.185 120.064 119.950 -0.118 0.000 2.161 281 F HA 0.036 4.566 4.527 0.006 0.000 0.300 281 F C 2.618 178.345 175.800 -0.120 0.000 1.089 281 F CA 1.323 59.232 58.000 -0.151 0.000 1.282 281 F CB -1.100 37.791 39.000 -0.183 0.000 1.010 281 F HN 0.849 nan 8.300 nan 0.000 0.485 282 E N 0.421 120.686 120.200 0.108 0.000 2.051 282 E HA -0.224 4.130 4.350 0.006 0.000 0.192 282 E C 2.011 178.670 176.600 0.100 0.000 0.991 282 E CA 1.583 58.030 56.400 0.077 0.000 0.799 282 E CB -0.108 29.632 29.700 0.067 0.000 0.748 282 E HN 0.486 nan 8.360 nan 0.000 0.449 283 E N 0.277 120.522 120.200 0.074 0.000 2.110 283 E HA -0.178 4.175 4.350 0.006 0.000 0.193 283 E C 2.209 178.905 176.600 0.160 0.000 0.988 283 E CA 1.144 57.617 56.400 0.123 0.000 0.804 283 E CB -0.079 29.629 29.700 0.013 0.000 0.745 283 E HN 0.389 nan 8.360 nan 0.000 0.458 284 I N 1.169 121.772 120.570 0.056 0.000 2.127 284 I HA -0.334 3.840 4.170 0.006 0.000 0.241 284 I C 2.421 178.709 176.117 0.285 0.000 1.075 284 I CA 1.430 62.828 61.300 0.165 0.000 1.334 284 I CB -0.291 37.782 38.000 0.121 0.000 1.040 284 I HN 0.112 nan 8.210 nan 0.000 0.405 285 Q N 0.253 120.154 119.800 0.168 0.000 2.364 285 Q HA -0.111 4.232 4.340 0.006 0.000 0.207 285 Q C 1.382 177.605 176.000 0.372 0.000 0.970 285 Q CA 0.787 56.717 55.803 0.213 0.000 0.888 285 Q CB -0.084 28.572 28.738 -0.135 0.000 0.951 285 Q HN 0.493 nan 8.270 nan 0.000 0.469 286 N N -0.221 118.658 118.700 0.299 0.000 2.336 286 N HA -0.059 4.684 4.740 0.006 0.000 0.189 286 N C 0.055 175.751 175.510 0.310 0.000 1.113 286 N CA 0.246 53.460 53.050 0.274 0.000 0.858 286 N CB 0.064 38.677 38.487 0.211 0.000 0.970 286 N HN 0.279 nan 8.380 nan 0.000 0.471 287 H N 2.687 121.951 119.070 0.324 0.000 2.897 287 H HA 0.017 4.577 4.556 0.006 0.000 0.347 287 H C -1.338 174.162 175.328 0.286 0.000 1.068 287 H CA -0.783 55.483 56.048 0.365 0.000 1.426 287 H CB 1.504 31.554 29.762 0.480 0.000 1.410 287 H HN -0.009 nan 8.280 nan 0.000 0.597 288 P HA -0.175 nan 4.420 nan 0.000 0.218 288 P C 1.562 179.008 177.300 0.243 0.000 1.148 288 P CA 1.081 64.212 63.100 0.051 0.000 0.822 288 P CB -0.217 31.431 31.700 -0.086 0.000 0.784 289 W N 0.355 121.883 121.300 0.381 0.000 2.392 289 W HA -0.063 4.600 4.660 0.006 0.000 0.279 289 W C 1.824 178.482 176.519 0.231 0.000 1.225 289 W CA 1.327 58.849 57.345 0.294 0.000 1.233 289 W CB -0.539 29.100 29.460 0.299 0.000 1.122 289 W HN -0.215 nan 8.180 nan 0.000 0.561 290 M N 0.756 120.529 119.600 0.288 0.000 2.561 290 M HA 0.077 4.561 4.480 0.006 0.000 0.238 290 M C 0.079 176.352 176.300 -0.046 0.000 1.131 290 M CA 0.674 56.066 55.300 0.154 0.000 1.046 290 M CB -1.051 31.859 32.600 0.517 0.000 1.532 290 M HN 0.014 nan 8.290 nan 0.000 0.497 291 Q N 0.693 120.445 119.800 -0.079 0.000 2.354 291 Q HA 0.090 4.434 4.340 0.006 0.000 0.244 291 Q C -0.120 175.735 176.000 -0.242 0.000 0.969 291 Q CA -0.237 55.486 55.803 -0.133 0.000 0.885 291 Q CB 0.545 29.247 28.738 -0.059 0.000 1.241 291 Q HN 0.201 nan 8.270 nan 0.000 0.461 292 D N -0.332 119.914 120.400 -0.255 0.000 2.716 292 D HA -0.151 4.493 4.640 0.006 0.000 0.239 292 D C -0.665 175.451 176.300 -0.307 0.000 1.125 292 D CA 0.348 54.201 54.000 -0.245 0.000 0.681 292 D CB -1.294 39.403 40.800 -0.172 0.000 1.070 292 D HN 0.316 nan 8.370 nan 0.000 0.432 293 V N 0.453 120.096 119.914 -0.451 0.000 2.763 293 V HA 0.053 4.177 4.120 0.006 0.000 0.306 293 V C 1.008 176.908 176.094 -0.323 0.000 1.059 293 V CA -0.211 61.805 62.300 -0.474 0.000 1.138 293 V CB 0.792 32.106 31.823 -0.849 0.000 0.940 293 V HN 0.192 nan 8.190 nan 0.000 0.489 294 L N 6.532 127.620 121.223 -0.224 0.000 2.461 294 L HA 0.241 4.585 4.340 0.006 0.000 0.272 294 L C 0.292 177.090 176.870 -0.121 0.000 1.197 294 L CA -0.155 54.602 54.840 -0.138 0.000 0.836 294 L CB 0.400 42.413 42.059 -0.077 0.000 1.105 294 L HN 0.519 nan 8.230 nan 0.000 0.477 295 L N 3.488 124.663 121.223 -0.081 0.000 2.467 295 L HA 0.061 4.405 4.340 0.006 0.000 0.270 295 L C -1.336 175.529 176.870 -0.008 0.000 1.205 295 L CA -1.443 53.373 54.840 -0.040 0.000 0.828 295 L CB 0.000 42.042 42.059 -0.029 0.000 1.101 295 L HN 0.431 nan 8.230 nan 0.000 0.479 296 P HA -0.223 nan 4.420 nan 0.000 0.215 296 P C 1.370 178.676 177.300 0.009 0.000 1.157 296 P CA 1.161 64.279 63.100 0.030 0.000 0.874 296 P CB -0.008 31.709 31.700 0.028 0.000 0.790 297 Q N 0.461 120.264 119.800 0.004 0.000 2.096 297 Q HA -0.215 4.128 4.340 0.006 0.000 0.204 297 Q C 1.755 177.740 176.000 -0.026 0.000 0.982 297 Q CA 1.736 57.539 55.803 -0.001 0.000 0.850 297 Q CB -1.292 27.456 28.738 0.016 0.000 0.901 297 Q HN 0.378 nan 8.270 nan 0.000 0.422 298 E N 0.804 120.991 120.200 -0.022 0.000 2.110 298 E HA -0.109 4.245 4.350 0.006 0.000 0.193 298 E C 2.055 178.637 176.600 -0.030 0.000 0.988 298 E CA 1.643 58.025 56.400 -0.031 0.000 0.804 298 E CB -0.103 29.578 29.700 -0.032 0.000 0.745 298 E HN 0.442 nan 8.360 nan 0.000 0.458 299 T N 1.018 115.571 114.554 -0.002 0.000 2.708 299 T HA -0.168 4.186 4.350 0.006 0.000 0.266 299 T C 2.049 176.751 174.700 0.004 0.000 1.037 299 T CA 1.276 63.408 62.100 0.054 0.000 1.146 299 T CB -0.261 68.638 68.868 0.053 0.000 0.865 299 T HN 0.267 nan 8.240 nan 0.000 0.435 300 A N 1.599 124.352 122.820 -0.111 0.000 1.877 300 A HA -0.155 4.169 4.320 0.006 0.000 0.216 300 A C 2.213 179.429 177.584 -0.614 0.000 1.186 300 A CA 1.763 53.576 52.037 -0.373 0.000 0.620 300 A CB -0.582 18.152 19.000 -0.444 0.000 0.822 300 A HN 0.579 nan 8.150 nan 0.000 0.443 301 E N -0.466 119.512 120.200 -0.370 0.000 2.047 301 E HA -0.131 4.223 4.350 0.006 0.000 0.191 301 E C 1.890 178.419 176.600 -0.118 0.000 0.987 301 E CA 1.349 57.651 56.400 -0.163 0.000 0.799 301 E CB -0.252 29.430 29.700 -0.029 0.000 0.752 301 E HN 0.702 nan 8.360 nan 0.000 0.449 302 I N 0.124 120.601 120.570 -0.155 0.000 2.333 302 I HA -0.192 3.982 4.170 0.006 0.000 0.246 302 I C 2.003 177.885 176.117 -0.391 0.000 1.106 302 I CA 0.981 62.108 61.300 -0.288 0.000 1.411 302 I CB -0.023 37.742 38.000 -0.391 0.000 1.082 302 I HN 0.182 nan 8.210 nan 0.000 0.420 303 H N -0.959 118.081 119.070 -0.050 0.000 3.058 303 H HA 0.318 4.878 4.556 0.006 0.000 0.258 303 H C 1.827 177.200 175.328 0.076 0.000 1.015 303 H CA 0.481 56.530 56.048 0.001 0.000 1.210 303 H CB 1.121 30.865 29.762 -0.031 0.000 1.481 303 H HN 0.259 nan 8.280 nan 0.000 0.492 304 L N -0.685 120.615 121.223 0.128 0.000 2.577 304 L HA 0.175 4.518 4.340 0.006 0.000 0.225 304 L C 0.820 177.812 176.870 0.204 0.000 1.053 304 L CA 0.117 55.064 54.840 0.178 0.000 0.866 304 L CB 0.149 42.282 42.059 0.124 0.000 1.132 304 L HN 0.137 nan 8.230 nan 0.000 0.486 305 H N 0.000 119.122 119.070 0.087 0.000 2.539 305 H HA 0.000 4.560 4.556 0.006 0.000 0.296 305 H CA 0.000 56.081 56.048 0.056 0.000 1.023 305 H CB 0.000 29.783 29.762 0.036 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496