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 2bzh_1_B DATA FIRST_RESID 32 DATA SEQUENCE EPLESQYQVG PLLGSGGFGS VYSGIRVSDN LPVAIKHVEK DRISDWGELP DATA SEQUENCE NGTRVPMEVV LLKKVSSGFS GVIRLLDWFE RPDSFVLILE RPEPVQDLFD DATA SEQUENCE FITERGALQE ELARSFFWQV LEAVRHCHNC GVLHRDIKDE NILIDLNRGE DATA SEQUENCE LKLIDFGSGA LLKDTVYTDF DGTRVYSPPE WIRYHRYHGR SAAVWSLGIL DATA SEQUENCE LYDMVCGDIP FEHDEEIIGG QVFFRQRVSS ECQHLIRWCL ALRPSDRPTF DATA SEQUENCE EEIQNHPWMQ DVLLPQETAE IHLHS 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.667 176.600 0.111 0.000 1.382 32 E CA 0.000 56.455 56.400 0.092 0.000 0.976 32 E CB 0.000 29.729 29.700 0.048 0.000 0.812 33 P HA 0.540 nan 4.420 nan 0.000 0.271 33 P C 1.341 178.552 177.300 -0.147 0.000 1.226 33 P CA 0.806 63.868 63.100 -0.064 0.000 0.765 33 P CB 1.020 32.687 31.700 -0.055 0.000 0.835 34 L N 3.207 124.163 121.223 -0.444 0.000 2.127 34 L HA -0.212 4.131 4.340 0.005 0.000 0.211 34 L C 2.088 178.877 176.870 -0.135 0.000 1.089 34 L CA 2.230 56.739 54.840 -0.550 0.000 0.757 34 L CB -1.982 39.389 42.059 -1.147 0.000 0.899 34 L HN 0.379 nan 8.230 nan 0.000 0.434 35 E N 0.537 120.654 120.200 -0.139 0.000 2.152 35 E HA -0.122 4.231 4.350 0.005 0.000 0.192 35 E C 2.471 179.044 176.600 -0.045 0.000 0.983 35 E CA 1.419 57.778 56.400 -0.068 0.000 0.818 35 E CB -0.277 29.381 29.700 -0.071 0.000 0.758 35 E HN 0.921 nan 8.360 nan 0.000 0.467 36 S N -0.116 115.549 115.700 -0.060 0.000 2.446 36 S HA -0.087 4.386 4.470 0.005 0.000 0.225 36 S C 2.030 176.571 174.600 -0.098 0.000 1.016 36 S CA 0.463 58.626 58.200 -0.060 0.000 0.943 36 S CB 0.031 63.200 63.200 -0.051 0.000 0.786 36 S HN 0.149 nan 8.310 nan 0.000 0.508 37 Q N -0.457 119.260 119.800 -0.137 0.000 2.331 37 Q HA 0.208 4.551 4.340 0.005 0.000 0.203 37 Q C -0.851 174.746 176.000 -0.672 0.000 0.944 37 Q CA 0.540 56.135 55.803 -0.348 0.000 0.892 37 Q CB 0.248 28.808 28.738 -0.296 0.000 0.983 37 Q HN 0.707 nan 8.270 nan 0.000 0.482 38 Y N -0.233 120.052 120.300 -0.025 0.000 2.406 38 Y HA 0.294 4.848 4.550 0.005 0.000 0.340 38 Y C -0.665 175.223 175.900 -0.019 0.000 0.975 38 Y CA -1.023 57.071 58.100 -0.010 0.000 1.056 38 Y CB 1.643 40.099 38.460 -0.007 0.000 1.210 38 Y HN -0.152 nan 8.280 nan 0.000 0.448 39 Q N 2.938 122.815 119.800 0.128 0.000 2.296 39 Q HA 0.489 4.832 4.340 0.005 0.000 0.257 39 Q C -1.345 174.712 176.000 0.095 0.000 0.942 39 Q CA -0.537 55.312 55.803 0.077 0.000 0.939 39 Q CB 1.119 29.888 28.738 0.051 0.000 1.198 39 Q HN 0.608 nan 8.270 nan 0.000 0.429 40 V N 4.087 124.035 119.914 0.057 0.000 2.465 40 V HA 0.489 4.612 4.120 0.005 0.000 0.279 40 V C 0.769 176.899 176.094 0.060 0.000 1.045 40 V CA -0.026 62.299 62.300 0.041 0.000 0.938 40 V CB 1.138 32.928 31.823 -0.055 0.000 0.986 40 V HN 0.935 nan 8.190 nan 0.000 0.467 41 G N 5.496 114.361 108.800 0.109 0.000 3.008 41 G HA2 0.639 4.602 3.960 0.005 0.000 0.181 41 G HA3 0.639 4.602 3.960 0.005 0.000 0.181 41 G C -2.712 172.301 174.900 0.189 0.000 1.309 41 G CA -1.075 44.096 45.100 0.120 0.000 1.009 41 G HN 0.578 nan 8.290 nan 0.000 0.584 42 P HA 0.214 nan 4.420 nan 0.000 0.274 42 P C -0.472 176.942 177.300 0.189 0.000 1.237 42 P CA -0.521 62.682 63.100 0.171 0.000 0.793 42 P CB 1.134 32.891 31.700 0.095 0.000 0.977 43 L N 2.208 123.480 121.223 0.082 0.000 2.534 43 L HA -0.002 4.341 4.340 0.005 0.000 0.271 43 L C 1.172 177.975 176.870 -0.113 0.000 1.178 43 L CA 0.559 55.247 54.840 -0.254 0.000 0.907 43 L CB -0.521 41.357 42.059 -0.301 0.000 1.164 43 L HN 0.312 nan 8.230 nan 0.000 0.482 44 L N 4.738 125.894 121.223 -0.111 0.000 2.249 44 L HA 0.393 4.736 4.340 0.005 0.000 0.207 44 L C 1.083 177.945 176.870 -0.013 0.000 1.090 44 L CA 0.556 55.378 54.840 -0.029 0.000 0.802 44 L CB -0.427 41.629 42.059 -0.005 0.000 0.947 44 L HN 0.875 nan 8.230 nan 0.000 0.453 45 G N -1.085 107.702 108.800 -0.022 0.000 2.313 45 G HA2 0.386 4.349 3.960 0.005 0.000 0.296 45 G HA3 0.386 4.349 3.960 0.005 0.000 0.296 45 G C -1.614 173.361 174.900 0.125 0.000 1.356 45 G CA 0.074 45.213 45.100 0.065 0.000 0.833 45 G HN 0.030 nan 8.290 nan 0.000 0.552 46 S N -1.525 114.239 115.700 0.107 0.000 2.570 46 S HA 1.003 5.476 4.470 0.005 0.000 0.270 46 S C 0.089 174.398 174.600 -0.485 0.000 1.149 46 S CA 0.530 58.633 58.200 -0.163 0.000 0.837 46 S CB 1.819 64.916 63.200 -0.171 0.000 1.124 46 S HN 2.685 nan 8.310 nan 0.000 0.465 47 G N 0.327 108.484 108.800 -1.071 0.000 2.485 47 G HA2 0.481 4.444 3.960 0.005 0.000 0.182 47 G HA3 0.481 4.444 3.960 0.005 0.000 0.182 47 G C 0.626 175.044 174.900 -0.803 0.000 1.172 47 G CA 0.157 44.746 45.100 -0.853 0.000 0.996 47 G HN 1.473 nan 8.290 nan 0.000 0.496 48 G N 0.062 108.538 108.800 -0.541 0.000 2.448 48 G HA2 0.116 4.079 3.960 0.005 0.000 0.219 48 G HA3 0.116 4.079 3.960 0.005 0.000 0.219 48 G C 1.528 176.275 174.900 -0.256 0.000 1.127 48 G CA 1.745 46.669 45.100 -0.294 0.000 0.766 48 G HN 0.848 nan 8.290 nan 0.000 0.552 49 F N 0.150 120.054 119.950 -0.077 0.000 2.802 49 F HA 0.445 4.976 4.527 0.006 0.000 0.300 49 F C 1.297 177.076 175.800 -0.035 0.000 1.168 49 F CA -0.358 57.600 58.000 -0.070 0.000 1.433 49 F CB -0.359 38.600 39.000 -0.067 0.000 1.115 49 F HN 0.387 nan 8.300 nan 0.000 0.582 50 G N 0.233 108.840 108.800 -0.322 0.000 2.445 50 G HA2 -0.035 3.928 3.960 0.005 0.000 0.212 50 G HA3 -0.035 3.928 3.960 0.005 0.000 0.212 50 G C -0.874 173.948 174.900 -0.130 0.000 1.217 50 G CA -0.431 44.599 45.100 -0.116 0.000 1.002 50 G HN 0.382 nan 8.290 nan 0.000 0.574 51 S N -0.638 115.115 115.700 0.088 0.000 2.478 51 S HA 0.667 5.140 4.470 0.005 0.000 0.312 51 S C -0.243 174.471 174.600 0.190 0.000 1.094 51 S CA -0.421 57.820 58.200 0.068 0.000 1.081 51 S CB 1.853 65.064 63.200 0.017 0.000 1.007 51 S HN 1.128 nan 8.310 nan 0.000 0.475 52 V N 4.363 124.335 119.914 0.097 0.000 2.409 52 V HA 0.470 4.593 4.120 0.005 0.000 0.291 52 V C -1.323 174.731 176.094 -0.068 0.000 1.020 52 V CA -0.594 61.782 62.300 0.125 0.000 0.848 52 V CB 0.788 32.679 31.823 0.114 0.000 0.990 52 V HN 0.839 nan 8.190 nan 0.000 0.430 53 Y N 1.737 122.119 120.300 0.137 0.000 2.446 53 Y HA 0.481 5.034 4.550 0.004 0.000 0.338 53 Y C 0.817 176.761 175.900 0.075 0.000 1.055 53 Y CA -0.430 57.730 58.100 0.101 0.000 1.101 53 Y CB 2.023 40.551 38.460 0.113 0.000 1.221 53 Y HN 0.570 nan 8.280 nan 0.000 0.460 54 S N 1.156 116.981 115.700 0.208 0.000 2.562 54 S HA 0.634 5.107 4.470 0.005 0.000 0.281 54 S C 0.097 174.792 174.600 0.159 0.000 1.333 54 S CA 0.077 58.365 58.200 0.146 0.000 1.052 54 S CB -0.053 63.214 63.200 0.111 0.000 0.884 54 S HN 0.941 nan 8.310 nan 0.000 0.506 55 G N 2.293 111.169 108.800 0.126 0.000 2.708 55 G HA2 0.654 4.616 3.960 0.005 0.000 0.289 55 G HA3 0.654 4.616 3.960 0.005 0.000 0.289 55 G C -1.412 173.571 174.900 0.138 0.000 1.416 55 G CA -0.732 44.446 45.100 0.131 0.000 0.829 55 G HN 0.970 nan 8.290 nan 0.000 0.480 56 I N -2.467 118.202 120.570 0.164 0.000 2.647 56 I HA 0.749 4.922 4.170 0.005 0.000 0.295 56 I C -0.208 176.037 176.117 0.214 0.000 1.078 56 I CA -1.310 60.084 61.300 0.157 0.000 1.048 56 I CB 2.324 40.380 38.000 0.092 0.000 1.239 56 I HN 0.503 nan 8.210 nan 0.000 0.421 57 R N 3.780 124.400 120.500 0.200 0.000 2.316 57 R HA 0.370 4.713 4.340 0.005 0.000 0.314 57 R C 0.321 176.592 176.300 -0.048 0.000 1.069 57 R CA -0.189 55.945 56.100 0.056 0.000 0.959 57 R CB 1.128 31.486 30.300 0.097 0.000 0.987 57 R HN 0.790 nan 8.270 nan 0.000 0.446 58 V N 3.230 123.055 119.914 -0.147 0.000 2.343 58 V HA -0.285 3.838 4.120 0.005 0.000 0.247 58 V C 2.242 178.295 176.094 -0.068 0.000 1.051 58 V CA 2.254 64.500 62.300 -0.090 0.000 1.036 58 V CB -0.471 31.285 31.823 -0.112 0.000 0.654 58 V HN 0.990 nan 8.190 nan 0.000 0.451 59 S N 1.773 117.419 115.700 -0.091 0.000 2.370 59 S HA -0.221 4.252 4.470 0.005 0.000 0.226 59 S C 1.377 175.961 174.600 -0.027 0.000 1.033 59 S CA 1.695 59.861 58.200 -0.057 0.000 1.011 59 S CB -0.369 62.794 63.200 -0.061 0.000 0.852 59 S HN 0.815 nan 8.310 nan 0.000 0.457 60 D N -0.508 119.883 120.400 -0.015 0.000 2.582 60 D HA 0.156 4.799 4.640 0.005 0.000 0.246 60 D C -0.250 176.059 176.300 0.014 0.000 1.334 60 D CA -0.322 53.680 54.000 0.003 0.000 0.805 60 D CB -0.964 39.843 40.800 0.011 0.000 1.087 60 D HN 0.210 nan 8.370 nan 0.000 0.499 61 N N 0.394 119.103 118.700 0.015 0.000 2.708 61 N HA -0.206 4.537 4.740 0.005 0.000 0.251 61 N C -0.209 175.329 175.510 0.047 0.000 1.123 61 N CA 0.284 53.352 53.050 0.030 0.000 0.739 61 N CB -1.640 36.861 38.487 0.023 0.000 1.113 61 N HN 0.394 nan 8.380 nan 0.000 0.561 62 L N 1.868 123.126 121.223 0.058 0.000 2.513 62 L HA 0.216 4.559 4.340 0.005 0.000 0.272 62 L C -1.747 175.178 176.870 0.092 0.000 1.187 62 L CA -0.761 54.123 54.840 0.073 0.000 0.895 62 L CB 0.245 42.356 42.059 0.086 0.000 1.147 62 L HN -0.067 nan 8.230 nan 0.000 0.483 63 P HA 0.173 nan 4.420 nan 0.000 0.271 63 P C -1.139 176.214 177.300 0.088 0.000 1.220 63 P CA -0.041 63.106 63.100 0.079 0.000 0.768 63 P CB 0.871 32.605 31.700 0.057 0.000 0.848 64 V N -0.049 119.924 119.914 0.098 0.000 3.102 64 V HA 0.954 5.077 4.120 0.005 0.000 0.312 64 V C -0.796 175.336 176.094 0.063 0.000 1.135 64 V CA -1.647 60.700 62.300 0.080 0.000 1.022 64 V CB 1.808 33.681 31.823 0.082 0.000 1.056 64 V HN 0.554 nan 8.190 nan 0.000 0.436 65 A N 2.387 125.233 122.820 0.043 0.000 2.318 65 A HA 0.898 5.221 4.320 0.005 0.000 0.324 65 A C -0.628 176.980 177.584 0.040 0.000 1.170 65 A CA -0.670 51.400 52.037 0.055 0.000 0.810 65 A CB 0.698 19.723 19.000 0.041 0.000 1.198 65 A HN 0.895 nan 8.150 nan 0.000 0.484 66 I N 2.292 122.919 120.570 0.095 0.000 2.354 66 I HA 0.324 4.497 4.170 0.005 0.000 0.286 66 I C 0.037 176.272 176.117 0.197 0.000 1.007 66 I CA -0.276 61.065 61.300 0.069 0.000 1.167 66 I CB 1.526 39.557 38.000 0.051 0.000 1.320 66 I HN 0.642 nan 8.210 nan 0.000 0.458 67 K N 6.350 126.809 120.400 0.099 0.000 2.307 67 K HA 0.431 4.754 4.320 0.005 0.000 0.263 67 K C -0.893 175.773 176.600 0.111 0.000 0.973 67 K CA -0.542 55.854 56.287 0.181 0.000 0.846 67 K CB 0.849 33.435 32.500 0.143 0.000 1.100 67 K HN 0.578 nan 8.250 nan 0.000 0.438 68 H N 2.251 121.441 119.070 0.201 0.000 2.457 68 H HA 0.341 4.899 4.556 0.005 0.000 0.335 68 H C -1.067 174.341 175.328 0.133 0.000 1.115 68 H CA -0.843 55.309 56.048 0.174 0.000 1.219 68 H CB 2.168 32.038 29.762 0.180 0.000 1.471 68 H HN 0.239 nan 8.280 nan 0.000 0.491 69 V N 3.628 123.682 119.914 0.235 0.000 2.709 69 V HA 0.143 4.266 4.120 0.005 0.000 0.308 69 V C -0.434 175.755 176.094 0.159 0.000 1.062 69 V CA -0.729 61.658 62.300 0.144 0.000 0.901 69 V CB 2.106 33.967 31.823 0.063 0.000 1.003 69 V HN 0.797 nan 8.190 nan 0.000 0.425 70 E N 4.399 124.667 120.200 0.112 0.000 2.360 70 E HA 0.151 4.504 4.350 0.005 0.000 0.269 70 E C 0.361 177.049 176.600 0.146 0.000 1.022 70 E CA -0.193 56.279 56.400 0.119 0.000 0.887 70 E CB 1.300 31.047 29.700 0.079 0.000 0.990 70 E HN 0.576 nan 8.360 nan 0.000 0.426 71 K N 2.013 122.541 120.400 0.212 0.000 2.057 71 K HA -0.174 4.149 4.320 0.005 0.000 0.207 71 K C 1.170 177.951 176.600 0.301 0.000 1.049 71 K CA 1.387 57.876 56.287 0.337 0.000 0.931 71 K CB 0.053 32.793 32.500 0.400 0.000 0.714 71 K HN 0.409 nan 8.250 nan 0.000 0.440 72 D N 0.404 120.924 120.400 0.200 0.000 2.182 72 D HA -0.149 4.494 4.640 0.005 0.000 0.201 72 D C 1.570 177.943 176.300 0.123 0.000 0.986 72 D CA 1.193 55.287 54.000 0.156 0.000 0.847 72 D CB -0.056 40.804 40.800 0.100 0.000 0.942 72 D HN 0.168 nan 8.370 nan 0.000 0.467 73 R N -0.218 120.332 120.500 0.083 0.000 2.313 73 R HA 0.202 4.545 4.340 0.005 0.000 0.199 73 R C 0.449 176.741 176.300 -0.013 0.000 0.958 73 R CA -0.045 56.071 56.100 0.028 0.000 1.047 73 R CB 0.298 30.599 30.300 0.001 0.000 0.955 73 R HN 0.186 nan 8.270 nan 0.000 0.481 74 I N 1.450 122.009 120.570 -0.017 0.000 2.396 74 I HA -0.048 4.125 4.170 0.005 0.000 0.289 74 I C 1.280 177.327 176.117 -0.116 0.000 1.056 74 I CA 0.028 61.200 61.300 -0.213 0.000 1.365 74 I CB 1.678 39.307 38.000 -0.618 0.000 1.407 74 I HN 0.119 nan 8.210 nan 0.000 0.509 75 S N 1.417 117.027 115.700 -0.151 0.000 2.460 75 S HA -0.052 4.421 4.470 0.005 0.000 0.226 75 S C 0.561 175.144 174.600 -0.028 0.000 1.057 75 S CA -0.104 58.077 58.200 -0.032 0.000 0.948 75 S CB 0.084 63.258 63.200 -0.042 0.000 0.822 75 S HN 0.617 nan 8.310 nan 0.000 0.512 76 D N 0.276 120.565 120.400 -0.185 0.000 2.349 76 D HA 0.506 5.149 4.640 0.005 0.000 0.232 76 D C -1.803 174.339 176.300 -0.263 0.000 1.071 76 D CA -0.657 53.268 54.000 -0.126 0.000 0.832 76 D CB 0.507 41.238 40.800 -0.115 0.000 1.086 76 D HN 0.435 nan 8.370 nan 0.000 0.504 77 W N 1.761 123.011 121.300 -0.084 0.000 2.578 77 W HA 0.730 5.393 4.660 0.004 0.000 0.346 77 W C 0.860 177.314 176.519 -0.107 0.000 1.075 77 W CA -0.472 56.807 57.345 -0.110 0.000 1.233 77 W CB 2.248 31.663 29.460 -0.076 0.000 1.358 77 W HN 0.642 nan 8.180 nan 0.000 0.574 78 G N 0.349 109.219 108.800 0.118 0.000 3.022 78 G HA2 0.750 4.713 3.960 0.005 0.000 0.284 78 G HA3 0.750 4.713 3.960 0.005 0.000 0.284 78 G C -1.618 173.302 174.900 0.034 0.000 1.375 78 G CA -0.930 44.188 45.100 0.030 0.000 0.902 78 G HN 0.466 nan 8.290 nan 0.000 0.538 79 E N -2.381 117.817 120.200 -0.004 0.000 2.356 79 E HA 0.644 4.997 4.350 0.005 0.000 0.275 79 E C -0.529 176.062 176.600 -0.015 0.000 0.904 79 E CA -1.052 55.349 56.400 0.002 0.000 0.757 79 E CB 1.287 31.000 29.700 0.021 0.000 1.232 79 E HN 0.896 nan 8.360 nan 0.000 0.442 80 L N 1.851 123.074 121.223 -0.000 0.000 2.453 80 L HA 0.386 4.729 4.340 0.005 0.000 0.261 80 L C -1.309 175.574 176.870 0.023 0.000 1.179 80 L CA -1.260 53.588 54.840 0.013 0.000 0.813 80 L CB -1.053 41.045 42.059 0.064 0.000 1.110 80 L HN 0.637 nan 8.230 nan 0.000 0.466 81 P HA -0.255 nan 4.420 nan 0.000 0.222 81 P C 1.392 178.707 177.300 0.026 0.000 1.159 81 P CA 2.419 65.529 63.100 0.017 0.000 0.920 81 P CB -0.207 31.503 31.700 0.017 0.000 0.793 82 N N -1.315 117.410 118.700 0.041 0.000 2.626 82 N HA 0.084 4.827 4.740 0.005 0.000 0.193 82 N C 1.392 176.930 175.510 0.047 0.000 1.213 82 N CA 1.178 54.255 53.050 0.045 0.000 0.914 82 N CB -1.343 37.180 38.487 0.060 0.000 0.994 82 N HN 0.382 nan 8.380 nan 0.000 0.447 83 G N -1.101 107.724 108.800 0.042 0.000 2.155 83 G HA2 -0.235 3.728 3.960 0.005 0.000 0.257 83 G HA3 -0.235 3.728 3.960 0.005 0.000 0.257 83 G C 0.362 175.296 174.900 0.056 0.000 0.983 83 G CA 0.650 45.773 45.100 0.038 0.000 0.676 83 G HN 0.914 nan 8.290 nan 0.000 0.528 84 T N 0.152 114.758 114.554 0.086 0.000 2.870 84 T HA 0.421 4.774 4.350 0.005 0.000 0.300 84 T C 0.624 175.392 174.700 0.114 0.000 0.989 84 T CA -0.130 62.048 62.100 0.131 0.000 1.139 84 T CB 1.641 70.638 68.868 0.215 0.000 0.920 84 T HN 0.525 nan 8.240 nan 0.000 0.537 85 R N 2.498 123.080 120.500 0.137 0.000 2.267 85 R HA 0.446 4.789 4.340 0.005 0.000 0.319 85 R C -0.385 176.054 176.300 0.232 0.000 1.067 85 R CA -0.341 55.849 56.100 0.150 0.000 0.936 85 R CB -0.011 30.338 30.300 0.083 0.000 1.006 85 R HN 0.625 nan 8.270 nan 0.000 0.452 86 V N 1.945 121.912 119.914 0.087 0.000 3.130 86 V HA 0.682 4.805 4.120 0.005 0.000 0.310 86 V C -2.648 173.189 176.094 -0.429 0.000 1.158 86 V CA -3.093 59.011 62.300 -0.326 0.000 1.029 86 V CB 1.857 33.311 31.823 -0.616 0.000 1.057 86 V HN 0.655 nan 8.190 nan 0.000 0.436 87 P HA 0.125 nan 4.420 nan 0.000 0.266 87 P C 0.603 177.589 177.300 -0.523 0.000 1.195 87 P CA -0.022 62.543 63.100 -0.892 0.000 0.768 87 P CB 0.421 31.567 31.700 -0.924 0.000 0.838 88 M N 2.976 122.345 119.600 -0.386 0.000 2.195 88 M HA -0.215 4.268 4.480 0.005 0.000 0.260 88 M C 1.816 177.970 176.300 -0.243 0.000 1.066 88 M CA 1.784 56.939 55.300 -0.242 0.000 1.089 88 M CB -1.103 31.396 32.600 -0.168 0.000 1.377 88 M HN 0.495 nan 8.290 nan 0.000 0.411 89 E N -0.946 119.087 120.200 -0.278 0.000 2.097 89 E HA -0.195 4.158 4.350 0.005 0.000 0.196 89 E C 1.718 178.167 176.600 -0.252 0.000 1.000 89 E CA 1.858 58.132 56.400 -0.211 0.000 0.804 89 E CB -0.080 29.504 29.700 -0.193 0.000 0.740 89 E HN 0.431 nan 8.360 nan 0.000 0.454 90 V N 0.359 120.056 119.914 -0.363 0.000 2.343 90 V HA -0.238 3.885 4.120 0.005 0.000 0.247 90 V C 2.431 178.338 176.094 -0.311 0.000 1.051 90 V CA 1.408 63.464 62.300 -0.406 0.000 1.036 90 V CB -0.296 31.102 31.823 -0.707 0.000 0.654 90 V HN 0.209 nan 8.190 nan 0.000 0.451 91 V N 0.068 119.815 119.914 -0.277 0.000 2.287 91 V HA -0.292 3.831 4.120 0.005 0.000 0.248 91 V C 2.313 178.303 176.094 -0.173 0.000 1.053 91 V CA 2.242 64.428 62.300 -0.190 0.000 1.027 91 V CB -0.601 31.133 31.823 -0.150 0.000 0.646 91 V HN 0.450 nan 8.190 nan 0.000 0.447 92 L N -0.982 120.130 121.223 -0.185 0.000 2.017 92 L HA -0.175 4.168 4.340 0.005 0.000 0.208 92 L C 2.455 179.115 176.870 -0.350 0.000 1.073 92 L CA 1.445 56.160 54.840 -0.208 0.000 0.745 92 L CB -0.648 41.333 42.059 -0.131 0.000 0.894 92 L HN 0.280 nan 8.230 nan 0.000 0.432 93 L N -0.105 120.892 121.223 -0.376 0.000 2.012 93 L HA -0.247 4.096 4.340 0.005 0.000 0.210 93 L C 2.736 179.459 176.870 -0.244 0.000 1.073 93 L CA 1.528 56.130 54.840 -0.397 0.000 0.748 93 L CB -0.460 41.440 42.059 -0.265 0.000 0.891 93 L HN 0.223 nan 8.230 nan 0.000 0.431 94 K N 0.055 120.351 120.400 -0.172 0.000 2.063 94 K HA -0.217 4.106 4.320 0.005 0.000 0.208 94 K C 2.117 178.656 176.600 -0.101 0.000 1.048 94 K CA 1.460 57.688 56.287 -0.099 0.000 0.928 94 K CB -0.125 32.335 32.500 -0.067 0.000 0.713 94 K HN 0.267 nan 8.250 nan 0.000 0.442 95 K N 0.548 120.869 120.400 -0.132 0.000 2.097 95 K HA -0.112 4.211 4.320 0.005 0.000 0.206 95 K C 1.965 178.489 176.600 -0.127 0.000 1.049 95 K CA 1.559 57.775 56.287 -0.119 0.000 0.933 95 K CB 0.014 32.441 32.500 -0.121 0.000 0.717 95 K HN 0.148 nan 8.250 nan 0.000 0.442 96 V N -3.132 116.683 119.914 -0.165 0.000 3.650 96 V HA 0.115 4.238 4.120 0.005 0.000 0.271 96 V C 1.217 177.362 176.094 0.084 0.000 1.281 96 V CA 0.593 62.846 62.300 -0.078 0.000 1.120 96 V CB 0.796 32.517 31.823 -0.169 0.000 0.856 96 V HN -0.016 nan 8.190 nan 0.000 0.443 97 S N 0.676 116.366 115.700 -0.016 0.000 2.593 97 S HA 0.235 4.708 4.470 0.005 0.000 0.217 97 S C 0.967 175.581 174.600 0.023 0.000 0.966 97 S CA 0.130 58.334 58.200 0.006 0.000 0.914 97 S CB -0.150 63.034 63.200 -0.026 0.000 0.776 97 S HN 0.585 nan 8.310 nan 0.000 0.523 98 S N 2.024 117.744 115.700 0.034 0.000 2.499 98 S HA 0.579 5.052 4.470 0.005 0.000 0.275 98 S C 0.797 175.397 174.600 0.000 0.000 1.257 98 S CA 0.015 58.218 58.200 0.004 0.000 1.050 98 S CB 0.729 63.926 63.200 -0.005 0.000 0.937 98 S HN 0.702 nan 8.310 nan 0.000 0.490 99 G N 2.727 111.471 108.800 -0.092 0.000 2.796 99 G HA2 -0.195 3.767 3.960 0.005 0.000 0.226 99 G HA3 -0.195 3.767 3.960 0.005 0.000 0.226 99 G C -0.797 174.028 174.900 -0.126 0.000 1.381 99 G CA -0.813 44.157 45.100 -0.216 0.000 0.867 99 G HN 0.481 nan 8.290 nan 0.000 0.552 100 F N 1.540 121.459 119.950 -0.051 0.000 2.412 100 F HA 0.687 5.216 4.527 0.005 0.000 0.348 100 F C 1.207 176.901 175.800 -0.177 0.000 1.102 100 F CA -0.295 57.655 58.000 -0.083 0.000 1.196 100 F CB 1.537 40.506 39.000 -0.052 0.000 1.144 100 F HN 1.132 nan 8.300 nan 0.000 0.541 101 S N 0.122 115.817 115.700 -0.010 0.000 2.661 101 S HA 0.587 5.060 4.470 0.005 0.000 0.268 101 S C 0.145 174.671 174.600 -0.124 0.000 1.162 101 S CA -0.434 57.629 58.200 -0.228 0.000 0.817 101 S CB 1.142 63.899 63.200 -0.739 0.000 1.141 101 S HN 0.799 nan 8.310 nan 0.000 0.477 102 G N -0.026 108.697 108.800 -0.128 0.000 3.279 102 G HA2 0.438 4.401 3.960 0.005 0.000 0.230 102 G HA3 0.438 4.401 3.960 0.005 0.000 0.230 102 G C -0.228 174.653 174.900 -0.031 0.000 1.230 102 G CA 0.044 45.102 45.100 -0.069 0.000 0.891 102 G HN 0.720 nan 8.290 nan 0.000 0.518 103 V N 1.826 121.734 119.914 -0.009 0.000 2.459 103 V HA 0.285 4.408 4.120 0.005 0.000 0.295 103 V C 0.133 176.269 176.094 0.071 0.000 1.029 103 V CA -1.282 61.076 62.300 0.097 0.000 0.874 103 V CB 1.941 33.880 31.823 0.194 0.000 0.985 103 V HN 0.054 nan 8.190 nan 0.000 0.438 104 I N 4.804 125.433 120.570 0.098 0.000 2.668 104 I HA 0.133 4.305 4.170 0.005 0.000 0.285 104 I C 0.883 177.036 176.117 0.060 0.000 1.168 104 I CA 0.560 61.901 61.300 0.068 0.000 1.424 104 I CB 0.127 38.166 38.000 0.065 0.000 1.377 104 I HN 0.613 nan 8.210 nan 0.000 0.560 105 R N 4.940 125.464 120.500 0.040 0.000 2.457 105 R HA 0.408 4.751 4.340 0.005 0.000 0.284 105 R C -0.462 175.851 176.300 0.023 0.000 1.024 105 R CA -0.996 55.119 56.100 0.024 0.000 1.025 105 R CB 1.010 31.334 30.300 0.039 0.000 1.063 105 R HN 0.330 nan 8.270 nan 0.000 0.493 106 L N 3.515 124.740 121.223 0.004 0.000 2.319 106 L HA 0.141 4.484 4.340 0.005 0.000 0.280 106 L C 0.212 177.111 176.870 0.048 0.000 1.099 106 L CA 0.506 55.361 54.840 0.024 0.000 0.828 106 L CB 0.686 42.749 42.059 0.006 0.000 1.150 106 L HN 0.702 nan 8.230 nan 0.000 0.442 107 L N 2.821 124.081 121.223 0.062 0.000 2.357 107 L HA 0.371 4.714 4.340 0.005 0.000 0.211 107 L C 0.016 176.922 176.870 0.061 0.000 1.075 107 L CA 0.214 55.096 54.840 0.070 0.000 0.830 107 L CB 0.032 42.148 42.059 0.095 0.000 0.996 107 L HN 0.651 nan 8.230 nan 0.000 0.467 108 D N -1.760 118.675 120.400 0.059 0.000 2.710 108 D HA 0.287 4.930 4.640 0.005 0.000 0.276 108 D C -2.062 174.253 176.300 0.025 0.000 1.267 108 D CA -0.399 53.572 54.000 -0.048 0.000 0.772 108 D CB 1.596 42.341 40.800 -0.092 0.000 1.299 108 D HN 0.007 nan 8.370 nan 0.000 0.421 109 W N 1.085 122.193 121.300 -0.320 0.000 3.137 109 W HA 0.704 5.367 4.660 0.006 0.000 0.324 109 W C -2.080 174.179 176.519 -0.433 0.000 1.253 109 W CA -1.021 56.205 57.345 -0.198 0.000 1.183 109 W CB 0.280 29.717 29.460 -0.039 0.000 1.424 109 W HN 0.283 nan 8.180 nan 0.000 0.566 110 F N 1.454 121.605 119.950 0.335 0.000 2.578 110 F HA 0.337 4.867 4.527 0.004 0.000 0.311 110 F C -0.034 175.944 175.800 0.297 0.000 1.094 110 F CA -1.008 57.066 58.000 0.122 0.000 0.923 110 F CB 2.521 41.532 39.000 0.017 0.000 1.230 110 F HN 0.377 nan 8.300 nan 0.000 0.450 111 E N 3.308 123.691 120.200 0.305 0.000 2.156 111 E HA 0.527 4.880 4.350 0.005 0.000 0.279 111 E C -0.794 175.759 176.600 -0.079 0.000 0.965 111 E CA -0.559 55.776 56.400 -0.108 0.000 0.789 111 E CB 1.064 30.698 29.700 -0.110 0.000 1.098 111 E HN 0.627 nan 8.360 nan 0.000 0.397 112 R N 3.627 124.031 120.500 -0.161 0.000 2.856 112 R HA 0.289 4.632 4.340 0.005 0.000 0.258 112 R C -1.797 174.453 176.300 -0.083 0.000 1.066 112 R CA -1.986 54.075 56.100 -0.065 0.000 1.045 112 R CB 0.802 31.095 30.300 -0.011 0.000 1.178 112 R HN 0.399 nan 8.270 nan 0.000 0.499 113 P HA -0.158 nan 4.420 nan 0.000 0.216 113 P C -0.102 177.198 177.300 0.001 0.000 1.153 113 P CA 1.488 64.579 63.100 -0.014 0.000 0.858 113 P CB 0.274 31.975 31.700 0.001 0.000 0.789 114 D N -1.918 118.491 120.400 0.014 0.000 2.469 114 D HA 0.133 4.776 4.640 0.005 0.000 0.215 114 D C 0.383 176.730 176.300 0.078 0.000 1.154 114 D CA 0.386 54.416 54.000 0.050 0.000 0.832 114 D CB 0.597 41.427 40.800 0.049 0.000 1.008 114 D HN 0.235 nan 8.370 nan 0.000 0.506 115 S N -0.947 114.777 115.700 0.040 0.000 2.615 115 S HA 0.621 5.094 4.470 0.005 0.000 0.269 115 S C -1.172 173.412 174.600 -0.027 0.000 1.161 115 S CA -0.902 57.360 58.200 0.102 0.000 0.817 115 S CB 1.467 64.760 63.200 0.154 0.000 1.131 115 S HN -0.102 nan 8.310 nan 0.000 0.467 116 F N 0.351 120.377 119.950 0.128 0.000 2.492 116 F HA 0.734 5.263 4.527 0.004 0.000 0.327 116 F C -0.384 175.476 175.800 0.100 0.000 1.079 116 F CA -0.697 57.387 58.000 0.141 0.000 0.967 116 F CB 2.306 41.342 39.000 0.060 0.000 1.169 116 F HN 0.492 nan 8.300 nan 0.000 0.472 117 V N 4.418 124.514 119.914 0.303 0.000 2.487 117 V HA 0.458 4.581 4.120 0.005 0.000 0.298 117 V C -0.890 175.347 176.094 0.238 0.000 1.028 117 V CA -0.690 61.656 62.300 0.077 0.000 0.860 117 V CB 1.660 33.418 31.823 -0.107 0.000 0.991 117 V HN 0.412 nan 8.190 nan 0.000 0.427 118 L N 5.730 127.023 121.223 0.117 0.000 2.322 118 L HA 0.592 4.935 4.340 0.005 0.000 0.281 118 L C -0.396 176.507 176.870 0.055 0.000 1.014 118 L CA -0.257 54.666 54.840 0.138 0.000 0.815 118 L CB 1.807 43.917 42.059 0.085 0.000 1.247 118 L HN 0.397 nan 8.230 nan 0.000 0.421 119 I N 5.089 125.690 120.570 0.052 0.000 2.330 119 I HA 0.448 4.621 4.170 0.005 0.000 0.289 119 I C -0.268 175.854 176.117 0.008 0.000 1.001 119 I CA -0.354 60.916 61.300 -0.049 0.000 1.193 119 I CB 1.086 38.994 38.000 -0.154 0.000 1.345 119 I HN 0.414 nan 8.210 nan 0.000 0.461 120 L N 4.936 126.164 121.223 0.009 0.000 2.323 120 L HA 0.460 4.803 4.340 0.005 0.000 0.265 120 L C 0.531 177.423 176.870 0.038 0.000 1.012 120 L CA -0.821 54.038 54.840 0.031 0.000 0.820 120 L CB 1.744 43.822 42.059 0.032 0.000 1.334 120 L HN 0.466 nan 8.230 nan 0.000 0.427 121 E N 1.243 121.470 120.200 0.044 0.000 2.415 121 E HA 0.153 4.506 4.350 0.005 0.000 0.262 121 E C -0.466 176.155 176.600 0.035 0.000 1.038 121 E CA 0.060 56.487 56.400 0.045 0.000 0.921 121 E CB 0.739 30.464 29.700 0.042 0.000 0.950 121 E HN 0.280 nan 8.360 nan 0.000 0.438 122 R N 3.064 123.586 120.500 0.037 0.000 2.473 122 R HA 0.295 4.638 4.340 0.005 0.000 0.303 122 R C -2.710 173.604 176.300 0.024 0.000 1.002 122 R CA -1.951 54.166 56.100 0.029 0.000 0.884 122 R CB 1.041 31.365 30.300 0.040 0.000 1.173 122 R HN 0.244 nan 8.270 nan 0.000 0.464 123 P HA 0.149 nan 4.420 nan 0.000 0.271 123 P C -1.301 176.008 177.300 0.015 0.000 1.218 123 P CA -0.160 62.944 63.100 0.006 0.000 0.780 123 P CB 1.062 32.756 31.700 -0.011 0.000 0.901 124 E N 2.242 122.453 120.200 0.018 0.000 2.291 124 E HA 0.392 4.745 4.350 0.005 0.000 0.276 124 E C -2.739 173.876 176.600 0.024 0.000 0.896 124 E CA -2.269 54.145 56.400 0.025 0.000 0.774 124 E CB 0.884 30.601 29.700 0.028 0.000 1.227 124 E HN 0.229 nan 8.360 nan 0.000 0.413 125 P HA 0.370 nan 4.420 nan 0.000 0.277 125 P C -0.987 176.337 177.300 0.040 0.000 1.240 125 P CA -0.580 62.543 63.100 0.040 0.000 0.798 125 P CB 1.335 33.064 31.700 0.048 0.000 0.979 126 V N 1.180 121.118 119.914 0.041 0.000 3.049 126 V HA 0.495 4.618 4.120 0.005 0.000 0.309 126 V C -1.342 174.782 176.094 0.050 0.000 1.148 126 V CA -0.513 61.804 62.300 0.029 0.000 0.990 126 V CB 2.238 34.068 31.823 0.011 0.000 1.039 126 V HN 0.763 nan 8.190 nan 0.000 0.430 127 Q N 2.407 122.235 119.800 0.047 0.000 2.284 127 Q HA 0.405 4.748 4.340 0.005 0.000 0.269 127 Q C -1.547 174.484 176.000 0.052 0.000 1.026 127 Q CA -0.718 55.138 55.803 0.088 0.000 0.831 127 Q CB 2.015 30.865 28.738 0.188 0.000 1.322 127 Q HN 1.013 nan 8.270 nan 0.000 0.419 128 D N 1.888 122.328 120.400 0.068 0.000 2.362 128 D HA -0.013 4.630 4.640 0.005 0.000 0.242 128 D C 0.814 177.183 176.300 0.116 0.000 1.132 128 D CA -0.474 53.558 54.000 0.054 0.000 0.907 128 D CB 0.878 41.711 40.800 0.054 0.000 1.195 128 D HN 0.492 nan 8.370 nan 0.000 0.429 129 L N 2.154 123.418 121.223 0.068 0.000 2.201 129 L HA 0.009 4.352 4.340 0.005 0.000 0.212 129 L C 1.648 178.664 176.870 0.243 0.000 1.105 129 L CA 1.398 56.307 54.840 0.116 0.000 0.775 129 L CB -0.864 41.209 42.059 0.023 0.000 0.913 129 L HN 0.664 nan 8.230 nan 0.000 0.440 130 F N 0.428 120.438 119.950 0.100 0.000 2.102 130 F HA -0.224 4.306 4.527 0.006 0.000 0.298 130 F C 2.255 178.129 175.800 0.123 0.000 1.105 130 F CA 2.068 60.134 58.000 0.110 0.000 1.239 130 F CB -0.492 38.551 39.000 0.073 0.000 0.991 130 F HN 0.260 nan 8.300 nan 0.000 0.474 131 D N -0.404 120.081 120.400 0.142 0.000 2.117 131 D HA -0.262 4.381 4.640 0.005 0.000 0.197 131 D C 2.163 178.480 176.300 0.029 0.000 0.987 131 D CA 1.481 55.504 54.000 0.038 0.000 0.829 131 D CB -0.557 40.336 40.800 0.156 0.000 0.961 131 D HN 0.350 nan 8.370 nan 0.000 0.460 132 F N 0.607 120.549 119.950 -0.014 0.000 2.102 132 F HA -0.099 4.431 4.527 0.005 0.000 0.298 132 F C 2.136 177.926 175.800 -0.017 0.000 1.105 132 F CA 1.392 59.402 58.000 0.017 0.000 1.239 132 F CB -0.189 38.861 39.000 0.085 0.000 0.991 132 F HN -0.027 nan 8.300 nan 0.000 0.474 133 I N -0.582 120.084 120.570 0.160 0.000 2.315 133 I HA -0.296 3.877 4.170 0.005 0.000 0.248 133 I C 2.209 178.236 176.117 -0.150 0.000 1.117 133 I CA 1.625 62.935 61.300 0.015 0.000 1.404 133 I CB -0.806 37.236 38.000 0.070 0.000 1.071 133 I HN 0.144 nan 8.210 nan 0.000 0.419 134 T N -0.174 114.218 114.554 -0.270 0.000 2.746 134 T HA -0.246 4.107 4.350 0.005 0.000 0.267 134 T C 1.829 176.414 174.700 -0.191 0.000 1.039 134 T CA 1.636 63.554 62.100 -0.302 0.000 1.142 134 T CB -0.205 68.380 68.868 -0.471 0.000 0.866 134 T HN 0.433 nan 8.240 nan 0.000 0.444 135 E N 0.491 120.581 120.200 -0.184 0.000 2.076 135 E HA -0.028 4.325 4.350 0.005 0.000 0.190 135 E C 2.223 178.707 176.600 -0.194 0.000 0.979 135 E CA 0.679 56.981 56.400 -0.163 0.000 0.807 135 E CB 0.151 29.759 29.700 -0.154 0.000 0.761 135 E HN 0.334 nan 8.360 nan 0.000 0.454 136 R N -0.584 119.750 120.500 -0.276 0.000 2.308 136 R HA 0.208 4.551 4.340 0.005 0.000 0.202 136 R C 0.752 176.945 176.300 -0.179 0.000 0.898 136 R CA 0.344 56.273 56.100 -0.286 0.000 1.046 136 R CB 1.151 31.130 30.300 -0.535 0.000 1.026 136 R HN 0.220 nan 8.270 nan 0.000 0.512 137 G N 1.104 109.819 108.800 -0.142 0.000 2.681 137 G HA2 -0.236 3.727 3.960 0.005 0.000 0.220 137 G HA3 -0.236 3.727 3.960 0.005 0.000 0.220 137 G C -0.382 174.480 174.900 -0.063 0.000 1.353 137 G CA -0.577 44.468 45.100 -0.091 0.000 0.872 137 G HN 0.389 nan 8.290 nan 0.000 0.557 138 A N -0.464 122.323 122.820 -0.054 0.000 2.565 138 A HA 0.472 4.795 4.320 0.005 0.000 0.237 138 A C 0.971 178.536 177.584 -0.032 0.000 1.053 138 A CA 0.661 52.669 52.037 -0.048 0.000 0.755 138 A CB -0.209 18.748 19.000 -0.072 0.000 0.980 138 A HN 1.306 nan 8.150 nan 0.000 0.506 139 L N 2.686 123.902 121.223 -0.012 0.000 2.326 139 L HA 0.183 4.526 4.340 0.005 0.000 0.278 139 L C 0.831 177.674 176.870 -0.044 0.000 1.092 139 L CA -0.388 54.443 54.840 -0.016 0.000 0.810 139 L CB 0.625 42.679 42.059 -0.009 0.000 1.153 139 L HN 0.789 nan 8.230 nan 0.000 0.439 140 Q N 1.751 121.518 119.800 -0.055 0.000 2.326 140 Q HA -0.091 4.252 4.340 0.005 0.000 0.314 140 Q C 0.842 176.815 176.000 -0.045 0.000 1.091 140 Q CA 0.293 56.072 55.803 -0.040 0.000 0.974 140 Q CB 0.801 29.535 28.738 -0.007 0.000 1.220 140 Q HN 0.556 nan 8.270 nan 0.000 0.398 141 E N 1.974 122.196 120.200 0.036 0.000 2.118 141 E HA -0.284 4.069 4.350 0.005 0.000 0.195 141 E C 1.589 178.217 176.600 0.047 0.000 0.992 141 E CA 1.216 57.718 56.400 0.169 0.000 0.804 141 E CB 0.081 29.965 29.700 0.307 0.000 0.741 141 E HN 0.653 nan 8.360 nan 0.000 0.458 142 E N 0.651 120.817 120.200 -0.057 0.000 2.097 142 E HA -0.236 4.117 4.350 0.005 0.000 0.196 142 E C 2.104 178.544 176.600 -0.266 0.000 1.000 142 E CA 0.881 57.200 56.400 -0.136 0.000 0.804 142 E CB 0.028 29.720 29.700 -0.013 0.000 0.740 142 E HN 0.108 nan 8.360 nan 0.000 0.454 143 L N 0.634 121.575 121.223 -0.471 0.000 2.044 143 L HA 0.014 4.357 4.340 0.005 0.000 0.205 143 L C 2.270 178.820 176.870 -0.534 0.000 1.075 143 L CA 2.110 56.493 54.840 -0.762 0.000 0.747 143 L CB -0.892 40.561 42.059 -1.010 0.000 0.903 143 L HN 0.156 nan 8.230 nan 0.000 0.435 144 A N -0.129 122.556 122.820 -0.225 0.000 1.908 144 A HA -0.292 4.031 4.320 0.005 0.000 0.218 144 A C 2.551 180.296 177.584 0.268 0.000 1.181 144 A CA 2.027 54.108 52.037 0.073 0.000 0.627 144 A CB -0.738 18.377 19.000 0.191 0.000 0.818 144 A HN 0.533 nan 8.150 nan 0.000 0.445 145 R N -0.455 120.107 120.500 0.102 0.000 2.083 145 R HA -0.154 4.189 4.340 0.005 0.000 0.237 145 R C 2.509 178.860 176.300 0.086 0.000 1.137 145 R CA 2.016 58.031 56.100 -0.141 0.000 0.951 145 R CB -0.448 29.469 30.300 -0.638 0.000 0.851 145 R HN 0.507 nan 8.270 nan 0.000 0.434 146 S N -0.372 115.331 115.700 0.004 0.000 2.368 146 S HA -0.118 4.355 4.470 0.005 0.000 0.225 146 S C 1.854 176.668 174.600 0.356 0.000 1.030 146 S CA 1.208 59.471 58.200 0.106 0.000 0.999 146 S CB -0.354 62.854 63.200 0.014 0.000 0.844 146 S HN 0.477 nan 8.310 nan 0.000 0.459 147 F N -0.195 119.817 119.950 0.104 0.000 2.113 147 F HA -0.033 4.497 4.527 0.005 0.000 0.297 147 F C 2.175 178.097 175.800 0.204 0.000 1.103 147 F CA 0.933 58.996 58.000 0.104 0.000 1.248 147 F CB -0.358 38.675 39.000 0.055 0.000 0.999 147 F HN 0.282 nan 8.300 nan 0.000 0.475 148 F N 0.486 120.638 119.950 0.336 0.000 2.134 148 F HA -0.271 4.259 4.527 0.005 0.000 0.299 148 F C 2.346 178.290 175.800 0.239 0.000 1.097 148 F CA 1.362 59.520 58.000 0.263 0.000 1.264 148 F CB -0.765 38.437 39.000 0.337 0.000 1.001 148 F HN 0.111 nan 8.300 nan 0.000 0.479 149 W N 1.416 122.797 121.300 0.134 0.000 2.335 149 W HA -0.261 4.403 4.660 0.005 0.000 0.311 149 W C 2.112 178.607 176.519 -0.040 0.000 1.213 149 W CA 2.232 59.580 57.345 0.004 0.000 1.274 149 W CB -0.717 28.764 29.460 0.035 0.000 1.148 149 W HN 0.187 nan 8.180 nan 0.000 0.498 150 Q N -0.135 119.793 119.800 0.212 0.000 2.084 150 Q HA -0.201 4.142 4.340 0.005 0.000 0.202 150 Q C 2.163 178.110 176.000 -0.089 0.000 0.978 150 Q CA 2.037 57.879 55.803 0.066 0.000 0.844 150 Q CB -0.565 28.231 28.738 0.097 0.000 0.898 150 Q HN 0.149 nan 8.270 nan 0.000 0.426 151 V N 1.251 121.101 119.914 -0.106 0.000 2.343 151 V HA -0.269 3.854 4.120 0.005 0.000 0.247 151 V C 2.230 178.175 176.094 -0.248 0.000 1.051 151 V CA 1.545 63.742 62.300 -0.171 0.000 1.036 151 V CB -0.547 31.190 31.823 -0.142 0.000 0.654 151 V HN 0.340 nan 8.190 nan 0.000 0.451 152 L N -0.438 120.553 121.223 -0.386 0.000 2.042 152 L HA -0.173 4.170 4.340 0.005 0.000 0.210 152 L C 2.768 179.468 176.870 -0.282 0.000 1.076 152 L CA 1.507 56.132 54.840 -0.358 0.000 0.749 152 L CB -0.682 41.053 42.059 -0.540 0.000 0.893 152 L HN 0.334 nan 8.230 nan 0.000 0.432 153 E N 0.153 120.138 120.200 -0.359 0.000 2.077 153 E HA -0.200 4.153 4.350 0.005 0.000 0.193 153 E C 2.293 178.813 176.600 -0.132 0.000 0.989 153 E CA 1.381 57.626 56.400 -0.259 0.000 0.800 153 E CB -0.173 29.388 29.700 -0.232 0.000 0.746 153 E HN 0.493 nan 8.360 nan 0.000 0.452 154 A N 1.012 123.762 122.820 -0.117 0.000 1.898 154 A HA -0.118 4.205 4.320 0.005 0.000 0.216 154 A C 2.600 180.158 177.584 -0.044 0.000 1.181 154 A CA 1.292 53.300 52.037 -0.047 0.000 0.620 154 A CB -0.585 18.379 19.000 -0.061 0.000 0.819 154 A HN 0.127 nan 8.150 nan 0.000 0.442 155 V N 0.015 119.836 119.914 -0.155 0.000 2.358 155 V HA -0.247 3.876 4.120 0.005 0.000 0.246 155 V C 2.599 178.370 176.094 -0.538 0.000 1.047 155 V CA 2.116 64.236 62.300 -0.299 0.000 1.035 155 V CB -0.831 30.858 31.823 -0.224 0.000 0.658 155 V HN 0.514 nan 8.190 nan 0.000 0.452 156 R N -0.582 119.669 120.500 -0.415 0.000 2.081 156 R HA -0.215 4.128 4.340 0.005 0.000 0.235 156 R C 2.335 178.522 176.300 -0.189 0.000 1.131 156 R CA 1.943 57.806 56.100 -0.395 0.000 0.960 156 R CB -0.562 29.590 30.300 -0.248 0.000 0.856 156 R HN 0.682 nan 8.270 nan 0.000 0.436 157 H N 0.179 119.150 119.070 -0.165 0.000 2.319 157 H HA -0.132 4.427 4.556 0.005 0.000 0.299 157 H C 1.985 177.289 175.328 -0.041 0.000 1.092 157 H CA 2.034 58.035 56.048 -0.078 0.000 1.302 157 H CB -0.318 29.416 29.762 -0.046 0.000 1.373 157 H HN 0.154 nan 8.280 nan 0.000 0.497 158 C N 0.360 119.611 119.300 -0.082 0.000 2.413 158 C HA -0.160 4.303 4.460 0.005 0.000 0.277 158 C C 2.568 177.571 174.990 0.021 0.000 1.228 158 C CA 1.435 60.444 59.018 -0.014 0.000 1.731 158 C CB -1.239 26.616 27.740 0.193 0.000 2.042 158 C HN 0.729 nan 8.230 nan 0.000 0.468 159 H N 0.350 119.337 119.070 -0.137 0.000 2.387 159 H HA -0.116 4.443 4.556 0.005 0.000 0.299 159 H C 1.921 177.159 175.328 -0.149 0.000 1.090 159 H CA 1.153 57.112 56.048 -0.148 0.000 1.332 159 H CB -0.131 29.485 29.762 -0.243 0.000 1.386 159 H HN 0.508 nan 8.280 nan 0.000 0.516 160 N N 0.501 119.170 118.700 -0.052 0.000 2.289 160 N HA -0.110 4.633 4.740 0.005 0.000 0.184 160 N C 1.431 176.867 175.510 -0.122 0.000 1.016 160 N CA 0.781 53.778 53.050 -0.089 0.000 0.872 160 N CB -0.323 38.105 38.487 -0.097 0.000 0.973 160 N HN 0.319 nan 8.380 nan 0.000 0.433 161 C N -0.163 119.021 119.300 -0.193 0.000 2.613 161 C HA 0.332 4.795 4.460 0.005 0.000 0.273 161 C C 1.550 176.479 174.990 -0.101 0.000 1.304 161 C CA -0.003 58.906 59.018 -0.182 0.000 1.702 161 C CB -1.098 26.466 27.740 -0.293 0.000 1.792 161 C HN 0.596 nan 8.230 nan 0.000 0.588 162 G N 0.768 109.531 108.800 -0.061 0.000 2.160 162 G HA2 -0.191 3.772 3.960 0.005 0.000 0.244 162 G HA3 -0.191 3.772 3.960 0.005 0.000 0.244 162 G C -0.143 174.753 174.900 -0.007 0.000 1.022 162 G CA 0.372 45.451 45.100 -0.035 0.000 0.741 162 G HN 0.433 nan 8.290 nan 0.000 0.508 163 V N 0.375 120.307 119.914 0.029 0.000 2.540 163 V HA 0.716 4.839 4.120 0.005 0.000 0.302 163 V C -0.007 176.206 176.094 0.198 0.000 1.035 163 V CA -1.003 61.353 62.300 0.093 0.000 0.873 163 V CB 1.855 33.728 31.823 0.084 0.000 0.992 163 V HN 0.387 nan 8.190 nan 0.000 0.428 164 L N 4.016 125.335 121.223 0.160 0.000 2.272 164 L HA 0.473 4.816 4.340 0.005 0.000 0.289 164 L C 1.223 178.200 176.870 0.178 0.000 1.032 164 L CA 0.183 55.124 54.840 0.167 0.000 0.810 164 L CB 0.964 43.036 42.059 0.020 0.000 1.205 164 L HN 0.747 nan 8.230 nan 0.000 0.422 165 H N 5.054 124.176 119.070 0.086 0.000 2.333 165 H HA -0.013 4.546 4.556 0.005 0.000 0.302 165 H C 0.573 175.817 175.328 -0.139 0.000 1.075 165 H CA 1.863 57.839 56.048 -0.120 0.000 1.348 165 H CB 0.513 30.099 29.762 -0.293 0.000 1.393 165 H HN 0.742 nan 8.280 nan 0.000 0.509 166 R N -0.381 120.184 120.500 0.108 0.000 3.994 166 R HA -0.186 4.157 4.340 0.005 0.000 0.403 166 R C -0.522 175.820 176.300 0.070 0.000 1.126 166 R CA 1.134 57.267 56.100 0.055 0.000 1.143 166 R CB -1.684 28.587 30.300 -0.047 0.000 1.695 166 R HN 0.338 nan 8.270 nan 0.000 0.555 167 D N 0.268 120.792 120.400 0.206 0.000 3.007 167 D HA 0.270 4.913 4.640 0.005 0.000 0.363 167 D C -0.371 175.925 176.300 -0.007 0.000 1.474 167 D CA -0.293 53.745 54.000 0.063 0.000 0.767 167 D CB 0.299 41.051 40.800 -0.080 0.000 1.227 167 D HN 0.157 nan 8.370 nan 0.000 0.471 168 I N 2.203 122.705 120.570 -0.112 0.000 2.517 168 I HA 0.131 4.304 4.170 0.005 0.000 0.285 168 I C 0.566 176.442 176.117 -0.402 0.000 1.106 168 I CA 0.603 61.712 61.300 -0.317 0.000 1.402 168 I CB 0.211 38.100 38.000 -0.185 0.000 1.399 168 I HN 0.081 nan 8.210 nan 0.000 0.535 169 K N 3.307 123.433 120.400 -0.458 0.000 2.658 169 K HA 0.232 4.555 4.320 0.005 0.000 0.293 169 K C -0.295 176.167 176.600 -0.229 0.000 1.026 169 K CA -0.798 55.071 56.287 -0.697 0.000 0.871 169 K CB 0.771 32.529 32.500 -1.237 0.000 1.524 169 K HN 0.344 nan 8.250 nan 0.000 0.400 170 D N 0.494 120.893 120.400 -0.001 0.000 2.123 170 D HA -0.260 4.383 4.640 0.005 0.000 0.196 170 D C 1.289 177.635 176.300 0.077 0.000 0.992 170 D CA 1.648 55.721 54.000 0.122 0.000 0.833 170 D CB -0.146 40.830 40.800 0.293 0.000 0.954 170 D HN 0.741 nan 8.370 nan 0.000 0.455 171 E N -0.265 119.951 120.200 0.025 0.000 2.268 171 E HA -0.081 4.272 4.350 0.005 0.000 0.195 171 E C 0.593 177.134 176.600 -0.099 0.000 0.995 171 E CA 0.429 56.816 56.400 -0.021 0.000 0.836 171 E CB 0.044 29.646 29.700 -0.163 0.000 0.763 171 E HN 0.131 nan 8.360 nan 0.000 0.491 172 N N 0.229 118.843 118.700 -0.142 0.000 2.295 172 N HA 0.162 4.905 4.740 0.005 0.000 0.221 172 N C -0.858 174.554 175.510 -0.162 0.000 1.129 172 N CA 0.306 53.258 53.050 -0.163 0.000 0.836 172 N CB 0.551 38.938 38.487 -0.166 0.000 1.040 172 N HN 0.132 nan 8.380 nan 0.000 0.494 173 I N 1.150 121.643 120.570 -0.129 0.000 2.447 173 I HA 0.286 4.459 4.170 0.005 0.000 0.287 173 I C -0.501 175.537 176.117 -0.132 0.000 1.023 173 I CA -0.563 60.652 61.300 -0.142 0.000 1.083 173 I CB 2.010 39.923 38.000 -0.145 0.000 1.245 173 I HN -0.299 nan 8.210 nan 0.000 0.434 174 L N 6.859 128.000 121.223 -0.136 0.000 2.307 174 L HA 0.556 4.899 4.340 0.005 0.000 0.282 174 L C -0.419 176.334 176.870 -0.194 0.000 1.051 174 L CA -0.685 54.080 54.840 -0.125 0.000 0.804 174 L CB 1.548 43.557 42.059 -0.083 0.000 1.197 174 L HN 0.456 nan 8.230 nan 0.000 0.431 175 I N 2.278 122.722 120.570 -0.211 0.000 2.312 175 I HA 0.131 4.304 4.170 0.005 0.000 0.290 175 I C 0.028 176.068 176.117 -0.127 0.000 1.008 175 I CA -0.374 60.760 61.300 -0.278 0.000 1.226 175 I CB 1.275 39.036 38.000 -0.399 0.000 1.371 175 I HN 0.512 nan 8.210 nan 0.000 0.468 176 D N 7.212 127.551 120.400 -0.101 0.000 2.344 176 D HA 0.111 4.754 4.640 0.005 0.000 0.253 176 D C 0.852 177.157 176.300 0.010 0.000 1.255 176 D CA 0.071 54.053 54.000 -0.031 0.000 0.894 176 D CB 1.095 41.878 40.800 -0.028 0.000 1.067 176 D HN 0.502 nan 8.370 nan 0.000 0.492 177 L N 3.546 124.800 121.223 0.052 0.000 2.291 177 L HA -0.104 4.239 4.340 0.005 0.000 0.214 177 L C 1.747 178.731 176.870 0.191 0.000 1.120 177 L CA 0.427 55.338 54.840 0.118 0.000 0.799 177 L CB -0.167 41.977 42.059 0.143 0.000 0.925 177 L HN 0.305 nan 8.230 nan 0.000 0.446 178 N N 0.088 118.882 118.700 0.157 0.000 2.305 178 N HA -0.020 4.723 4.740 0.005 0.000 0.179 178 N C 1.786 177.449 175.510 0.256 0.000 1.019 178 N CA 0.888 54.073 53.050 0.225 0.000 0.869 178 N CB 0.067 38.600 38.487 0.077 0.000 1.000 178 N HN 0.224 nan 8.380 nan 0.000 0.431 179 R N -0.344 120.227 120.500 0.118 0.000 2.246 179 R HA 0.186 4.529 4.340 0.005 0.000 0.199 179 R C 0.779 177.110 176.300 0.051 0.000 0.984 179 R CA 0.570 56.713 56.100 0.072 0.000 1.015 179 R CB 0.248 30.561 30.300 0.021 0.000 0.930 179 R HN 0.192 nan 8.270 nan 0.000 0.475 180 G N 1.751 110.582 108.800 0.052 0.000 2.153 180 G HA2 -0.309 3.654 3.960 0.005 0.000 0.252 180 G HA3 -0.309 3.654 3.960 0.005 0.000 0.252 180 G C -0.331 174.583 174.900 0.024 0.000 0.994 180 G CA 0.167 45.301 45.100 0.057 0.000 0.698 180 G HN 0.380 nan 8.290 nan 0.000 0.521 181 E N -0.562 119.622 120.200 -0.027 0.000 2.216 181 E HA 0.580 4.933 4.350 0.005 0.000 0.279 181 E C -0.145 176.370 176.600 -0.141 0.000 0.997 181 E CA -0.876 55.489 56.400 -0.060 0.000 0.817 181 E CB 1.216 30.886 29.700 -0.050 0.000 1.096 181 E HN 0.105 nan 8.360 nan 0.000 0.393 182 L N 3.462 124.581 121.223 -0.174 0.000 2.325 182 L HA 0.358 4.700 4.340 0.005 0.000 0.279 182 L C -0.256 176.527 176.870 -0.144 0.000 1.054 182 L CA -0.253 54.445 54.840 -0.237 0.000 0.804 182 L CB 0.782 42.651 42.059 -0.315 0.000 1.200 182 L HN 0.299 nan 8.230 nan 0.000 0.436 183 K N 3.008 123.327 120.400 -0.135 0.000 2.443 183 K HA 0.470 4.793 4.320 0.005 0.000 0.252 183 K C -1.310 175.245 176.600 -0.075 0.000 0.933 183 K CA -0.887 55.353 56.287 -0.078 0.000 0.792 183 K CB 2.554 35.023 32.500 -0.051 0.000 1.185 183 K HN 0.286 nan 8.250 nan 0.000 0.425 184 L N 4.683 125.882 121.223 -0.040 0.000 2.349 184 L HA 0.474 4.817 4.340 0.005 0.000 0.275 184 L C -0.182 176.714 176.870 0.044 0.000 1.115 184 L CA -0.127 54.676 54.840 -0.062 0.000 0.820 184 L CB 0.268 42.280 42.059 -0.079 0.000 1.135 184 L HN 0.649 nan 8.230 nan 0.000 0.445 185 I N 0.125 120.684 120.570 -0.018 0.000 3.108 185 I HA 0.605 4.778 4.170 0.005 0.000 0.312 185 I C -0.781 175.335 176.117 -0.002 0.000 1.095 185 I CA -1.052 60.268 61.300 0.033 0.000 1.000 185 I CB 1.795 39.764 38.000 -0.052 0.000 1.229 185 I HN 0.567 nan 8.210 nan 0.000 0.454 186 D N 1.578 121.970 120.400 -0.013 0.000 3.729 186 D HA -0.217 4.426 4.640 0.005 0.000 0.242 186 D C -0.539 175.547 176.300 -0.356 0.000 1.091 186 D CA 0.673 54.606 54.000 -0.111 0.000 1.096 186 D CB -0.843 39.854 40.800 -0.172 0.000 0.901 186 D HN 0.591 nan 8.370 nan 0.000 0.416 187 F N 0.224 120.029 119.950 -0.242 0.000 2.731 187 F HA 0.280 4.809 4.527 0.004 0.000 0.304 187 F C 2.396 178.017 175.800 -0.297 0.000 1.133 187 F CA 0.324 58.109 58.000 -0.358 0.000 1.380 187 F CB 0.442 39.314 39.000 -0.213 0.000 1.079 187 F HN 0.402 nan 8.300 nan 0.000 0.550 188 G N -0.826 107.893 108.800 -0.136 0.000 2.559 188 G HA2 -0.159 3.804 3.960 0.005 0.000 0.216 188 G HA3 -0.159 3.804 3.960 0.005 0.000 0.216 188 G C 1.439 176.229 174.900 -0.183 0.000 1.126 188 G CA 0.772 45.792 45.100 -0.132 0.000 0.778 188 G HN 0.329 nan 8.290 nan 0.000 0.543 189 S N -0.250 115.300 115.700 -0.250 0.000 2.559 189 S HA 0.360 4.832 4.470 0.005 0.000 0.226 189 S C 1.324 175.782 174.600 -0.238 0.000 1.000 189 S CA -0.125 57.913 58.200 -0.270 0.000 0.948 189 S CB 0.839 63.833 63.200 -0.344 0.000 0.870 189 S HN 0.513 nan 8.310 nan 0.000 0.497 190 G N 1.262 109.939 108.800 -0.206 0.000 2.621 190 G HA2 0.689 4.652 3.960 0.005 0.000 0.271 190 G HA3 0.689 4.652 3.960 0.005 0.000 0.271 190 G C -0.433 174.443 174.900 -0.039 0.000 1.236 190 G CA 0.017 45.048 45.100 -0.115 0.000 0.958 190 G HN 0.506 nan 8.290 nan 0.000 0.512 191 A N -1.235 121.598 122.820 0.021 0.000 2.609 191 A HA 0.632 4.955 4.320 0.005 0.000 0.291 191 A C -0.517 177.123 177.584 0.093 0.000 1.096 191 A CA -0.776 51.303 52.037 0.071 0.000 0.684 191 A CB 0.710 19.810 19.000 0.166 0.000 1.282 191 A HN 0.720 nan 8.150 nan 0.000 0.412 192 L N 1.052 122.324 121.223 0.082 0.000 2.490 192 L HA 0.138 4.481 4.340 0.005 0.000 0.274 192 L C 0.171 177.116 176.870 0.125 0.000 1.201 192 L CA -0.358 54.521 54.840 0.064 0.000 0.869 192 L CB 0.211 42.283 42.059 0.023 0.000 1.123 192 L HN 0.688 nan 8.230 nan 0.000 0.484 193 L N 5.346 126.618 121.223 0.080 0.000 2.416 193 L HA 0.258 4.601 4.340 0.005 0.000 0.272 193 L C 0.015 176.914 176.870 0.049 0.000 1.161 193 L CA 0.428 55.317 54.840 0.081 0.000 0.845 193 L CB 0.188 42.224 42.059 -0.038 0.000 1.119 193 L HN 0.684 nan 8.230 nan 0.000 0.464 194 K N 2.073 122.510 120.400 0.062 0.000 2.522 194 K HA 0.451 4.774 4.320 0.005 0.000 0.275 194 K C -0.829 175.760 176.600 -0.019 0.000 1.006 194 K CA -0.843 55.415 56.287 -0.048 0.000 0.890 194 K CB 1.316 33.706 32.500 -0.184 0.000 1.475 194 K HN 0.370 nan 8.250 nan 0.000 0.441 195 D N 0.959 121.344 120.400 -0.024 0.000 2.360 195 D HA 0.004 4.647 4.640 0.005 0.000 0.210 195 D C 0.200 176.555 176.300 0.090 0.000 1.047 195 D CA 0.621 54.645 54.000 0.041 0.000 0.854 195 D CB 0.628 41.438 40.800 0.017 0.000 0.936 195 D HN 0.720 nan 8.370 nan 0.000 0.514 196 T N -1.671 112.861 114.554 -0.037 0.000 2.897 196 T HA 0.373 4.726 4.350 0.005 0.000 0.278 196 T C 0.476 174.999 174.700 -0.295 0.000 0.981 196 T CA -0.773 61.286 62.100 -0.068 0.000 0.973 196 T CB 2.083 70.871 68.868 -0.133 0.000 1.092 196 T HN -0.209 nan 8.240 nan 0.000 0.543 197 V N 1.047 120.738 119.914 -0.372 0.000 2.686 197 V HA 0.295 4.418 4.120 0.005 0.000 0.295 197 V C -1.157 174.589 176.094 -0.580 0.000 1.055 197 V CA -0.572 61.331 62.300 -0.662 0.000 1.050 197 V CB -0.204 31.367 31.823 -0.420 0.000 0.984 197 V HN 0.749 nan 8.190 nan 0.000 0.482 198 Y N 3.749 123.678 120.300 -0.619 0.000 2.320 198 Y HA 0.392 4.944 4.550 0.004 0.000 0.334 198 Y C 1.324 176.988 175.900 -0.393 0.000 1.055 198 Y CA 0.015 57.757 58.100 -0.595 0.000 1.143 198 Y CB 1.741 39.553 38.460 -1.081 0.000 1.193 198 Y HN 0.736 nan 8.280 nan 0.000 0.477 199 T N -2.835 111.745 114.554 0.043 0.000 3.084 199 T HA 0.132 4.485 4.350 0.005 0.000 0.270 199 T C -0.391 174.539 174.700 0.385 0.000 1.008 199 T CA -0.421 61.821 62.100 0.238 0.000 0.900 199 T CB -0.201 68.746 68.868 0.132 0.000 1.084 199 T HN 0.639 nan 8.240 nan 0.000 0.538 200 D N 0.396 120.966 120.400 0.284 0.000 2.457 200 D HA 0.564 5.207 4.640 0.005 0.000 0.240 200 D C -1.332 175.012 176.300 0.074 0.000 1.041 200 D CA -0.847 53.284 54.000 0.218 0.000 0.861 200 D CB 2.430 43.309 40.800 0.131 0.000 1.394 200 D HN 0.157 nan 8.370 nan 0.000 0.473 201 F N 0.709 120.439 119.950 -0.367 0.000 2.639 201 F HA 0.268 4.797 4.527 0.004 0.000 0.320 201 F C -1.701 173.876 175.800 -0.371 0.000 1.128 201 F CA -0.679 56.953 58.000 -0.613 0.000 1.037 201 F CB 2.219 40.266 39.000 -1.587 0.000 1.288 201 F HN 0.303 nan 8.300 nan 0.000 0.463 202 D N 3.304 123.106 120.400 -0.996 0.000 2.673 202 D HA 0.301 4.944 4.640 0.005 0.000 0.278 202 D C 0.606 176.355 176.300 -0.919 0.000 1.393 202 D CA 0.433 53.997 54.000 -0.728 0.000 0.805 202 D CB 0.387 40.974 40.800 -0.355 0.000 1.110 202 D HN 0.733 nan 8.370 nan 0.000 0.476 203 G N -0.902 106.808 108.800 -1.817 0.000 2.504 203 G HA2 0.293 4.256 3.960 0.005 0.000 0.257 203 G HA3 0.293 4.256 3.960 0.005 0.000 0.257 203 G C -0.037 174.603 174.900 -0.434 0.000 1.451 203 G CA -0.286 44.221 45.100 -0.987 0.000 1.059 203 G HN 0.172 nan 8.290 nan 0.000 0.550 204 T N 0.199 114.744 114.554 -0.014 0.000 2.728 204 T HA 0.234 4.587 4.350 0.005 0.000 0.296 204 T C 1.472 176.382 174.700 0.350 0.000 0.940 204 T CA -0.330 61.854 62.100 0.139 0.000 1.013 204 T CB 1.670 70.599 68.868 0.101 0.000 0.912 204 T HN 0.509 nan 8.240 nan 0.000 0.484 205 R N 2.679 123.365 120.500 0.311 0.000 2.091 205 R HA -0.111 4.232 4.340 0.005 0.000 0.238 205 R C 2.147 178.618 176.300 0.285 0.000 1.136 205 R CA 1.756 58.061 56.100 0.341 0.000 0.959 205 R CB -0.439 30.028 30.300 0.278 0.000 0.856 205 R HN 0.637 nan 8.270 nan 0.000 0.437 206 V N -2.169 117.905 119.914 0.266 0.000 3.241 206 V HA -0.107 4.016 4.120 0.005 0.000 0.269 206 V C 0.928 177.144 176.094 0.203 0.000 1.151 206 V CA 1.200 63.623 62.300 0.206 0.000 1.158 206 V CB -0.720 31.172 31.823 0.116 0.000 0.764 206 V HN 0.242 nan 8.190 nan 0.000 0.508 207 Y N 1.349 121.781 120.300 0.219 0.000 2.467 207 Y HA 0.391 4.944 4.550 0.005 0.000 0.250 207 Y C 1.671 177.744 175.900 0.288 0.000 1.155 207 Y CA 0.056 58.311 58.100 0.257 0.000 1.249 207 Y CB 0.216 38.783 38.460 0.178 0.000 1.146 207 Y HN 0.414 nan 8.280 nan 0.000 0.524 208 S N 1.895 117.748 115.700 0.255 0.000 2.601 208 S HA 0.428 4.901 4.470 0.005 0.000 0.271 208 S C -2.673 171.740 174.600 -0.313 0.000 1.305 208 S CA -1.453 56.645 58.200 -0.171 0.000 1.022 208 S CB 1.537 64.454 63.200 -0.473 0.000 0.940 208 S HN -0.051 nan 8.310 nan 0.000 0.525 209 P HA 0.331 nan 4.420 nan 0.000 0.278 209 P C -2.135 174.703 177.300 -0.770 0.000 1.258 209 P CA -1.963 60.410 63.100 -1.212 0.000 0.811 209 P CB 0.437 31.654 31.700 -0.806 0.000 1.063 210 P HA -0.177 nan 4.420 nan 0.000 0.218 210 P C 1.315 178.413 177.300 -0.336 0.000 1.148 210 P CA 1.646 64.416 63.100 -0.550 0.000 0.822 210 P CB -0.107 31.274 31.700 -0.532 0.000 0.784 211 E N -0.524 119.550 120.200 -0.210 0.000 2.208 211 E HA -0.184 4.169 4.350 0.005 0.000 0.193 211 E C 2.143 178.799 176.600 0.093 0.000 0.988 211 E CA 0.767 57.191 56.400 0.039 0.000 0.828 211 E CB -1.464 28.356 29.700 0.200 0.000 0.763 211 E HN 0.436 nan 8.360 nan 0.000 0.478 212 W N 1.910 123.139 121.300 -0.118 0.000 2.378 212 W HA -0.144 4.517 4.660 0.003 0.000 0.313 212 W C 1.749 178.268 176.519 0.000 0.000 1.197 212 W CA 0.743 58.060 57.345 -0.047 0.000 1.304 212 W CB -0.045 29.204 29.460 -0.351 0.000 1.148 212 W HN -0.077 nan 8.180 nan 0.000 0.494 213 I N 1.571 121.971 120.570 -0.284 0.000 2.163 213 I HA -0.294 3.879 4.170 0.005 0.000 0.243 213 I C 2.501 178.339 176.117 -0.464 0.000 1.085 213 I CA 1.760 62.851 61.300 -0.350 0.000 1.347 213 I CB -1.481 36.384 38.000 -0.226 0.000 1.044 213 I HN 0.084 nan 8.210 nan 0.000 0.408 214 R N -0.857 119.325 120.500 -0.530 0.000 2.075 214 R HA -0.073 4.270 4.340 0.005 0.000 0.226 214 R C 1.673 177.490 176.300 -0.805 0.000 1.114 214 R CA 1.206 56.841 56.100 -0.775 0.000 0.972 214 R CB -0.088 29.513 30.300 -1.166 0.000 0.869 214 R HN 0.395 nan 8.270 nan 0.000 0.437 215 Y N -2.305 117.848 120.300 -0.244 0.000 2.471 215 Y HA 0.221 4.773 4.550 0.004 0.000 0.249 215 Y C -0.215 175.588 175.900 -0.162 0.000 1.116 215 Y CA -0.598 57.389 58.100 -0.188 0.000 1.240 215 Y CB 0.701 39.121 38.460 -0.066 0.000 1.251 215 Y HN 0.020 nan 8.280 nan 0.000 0.527 216 H N 0.925 119.809 119.070 -0.308 0.000 2.770 216 H HA -0.148 4.410 4.556 0.004 0.000 0.309 216 H C -0.582 174.862 175.328 0.193 0.000 1.206 216 H CA 0.117 55.881 56.048 -0.474 0.000 1.147 216 H CB -1.476 28.006 29.762 -0.467 0.000 1.422 216 H HN 0.439 nan 8.280 nan 0.000 0.420 217 R N 0.215 120.996 120.500 0.469 0.000 2.548 217 R HA 0.516 4.859 4.340 0.005 0.000 0.280 217 R C -0.915 175.657 176.300 0.452 0.000 1.061 217 R CA -0.899 55.417 56.100 0.362 0.000 0.915 217 R CB 2.402 32.816 30.300 0.191 0.000 1.210 217 R HN 0.180 nan 8.270 nan 0.000 0.442 218 Y N -1.594 118.823 120.300 0.195 0.000 2.638 218 Y HA 0.562 5.114 4.550 0.004 0.000 0.335 218 Y C -1.203 174.721 175.900 0.041 0.000 1.155 218 Y CA -1.372 56.816 58.100 0.146 0.000 1.046 218 Y CB 1.048 39.568 38.460 0.100 0.000 1.303 218 Y HN 0.479 nan 8.280 nan 0.000 0.460 219 H N -0.078 119.160 119.070 0.280 0.000 2.533 219 H HA 0.522 5.081 4.556 0.006 0.000 0.343 219 H C 0.887 176.418 175.328 0.339 0.000 1.160 219 H CA -0.023 56.180 56.048 0.258 0.000 1.218 219 H CB 2.132 31.990 29.762 0.159 0.000 1.566 219 H HN 1.016 nan 8.280 nan 0.000 0.522 220 G N 1.171 110.227 108.800 0.427 0.000 2.453 220 G HA2 -0.243 3.720 3.960 0.005 0.000 0.215 220 G HA3 -0.243 3.720 3.960 0.005 0.000 0.215 220 G C 1.433 176.457 174.900 0.207 0.000 1.201 220 G CA 0.539 45.780 45.100 0.234 0.000 0.784 220 G HN 0.522 nan 8.290 nan 0.000 0.545 221 R N 0.710 121.325 120.500 0.192 0.000 2.066 221 R HA -0.039 4.304 4.340 0.005 0.000 0.232 221 R C 3.138 179.640 176.300 0.336 0.000 1.131 221 R CA 1.672 57.937 56.100 0.276 0.000 0.955 221 R CB -0.382 30.051 30.300 0.222 0.000 0.851 221 R HN 0.521 nan 8.270 nan 0.000 0.432 222 S N 0.669 116.530 115.700 0.269 0.000 2.402 222 S HA -0.046 4.427 4.470 0.005 0.000 0.229 222 S C 2.226 176.974 174.600 0.247 0.000 1.021 222 S CA 0.846 59.186 58.200 0.232 0.000 0.974 222 S CB -0.146 63.176 63.200 0.203 0.000 0.800 222 S HN 0.356 nan 8.310 nan 0.000 0.484 223 A N 2.079 125.050 122.820 0.252 0.000 1.930 223 A HA 0.366 4.689 4.320 0.005 0.000 0.217 223 A C 2.514 180.219 177.584 0.202 0.000 1.175 223 A CA 1.533 53.668 52.037 0.164 0.000 0.627 223 A CB -1.391 17.632 19.000 0.040 0.000 0.815 223 A HN 0.814 nan 8.150 nan 0.000 0.443 224 A N -0.527 122.443 122.820 0.250 0.000 1.933 224 A HA 0.001 4.324 4.320 0.005 0.000 0.218 224 A C 2.204 179.931 177.584 0.238 0.000 1.175 224 A CA 1.762 53.973 52.037 0.290 0.000 0.628 224 A CB -0.843 18.437 19.000 0.467 0.000 0.814 224 A HN 0.368 nan 8.150 nan 0.000 0.444 225 V N -1.068 118.960 119.914 0.190 0.000 2.358 225 V HA -0.244 3.879 4.120 0.005 0.000 0.246 225 V C 2.243 178.394 176.094 0.094 0.000 1.047 225 V CA 1.666 63.964 62.300 -0.003 0.000 1.035 225 V CB -0.907 30.855 31.823 -0.100 0.000 0.658 225 V HN 0.865 nan 8.190 nan 0.000 0.452 226 W N 1.717 123.032 121.300 0.025 0.000 2.318 226 W HA -0.285 4.379 4.660 0.006 0.000 0.313 226 W C 2.793 179.356 176.519 0.074 0.000 1.221 226 W CA 2.768 60.139 57.345 0.042 0.000 1.266 226 W CB -0.615 28.867 29.460 0.037 0.000 1.150 226 W HN 0.504 nan 8.180 nan 0.000 0.496 227 S N 0.713 116.619 115.700 0.343 0.000 2.399 227 S HA -0.234 4.239 4.470 0.005 0.000 0.231 227 S C 2.098 176.834 174.600 0.227 0.000 1.022 227 S CA 1.543 59.941 58.200 0.329 0.000 0.983 227 S CB -1.041 62.356 63.200 0.328 0.000 0.803 227 S HN 0.352 nan 8.310 nan 0.000 0.480 228 L N 1.405 122.722 121.223 0.157 0.000 2.093 228 L HA 0.057 4.400 4.340 0.005 0.000 0.208 228 L C 3.020 179.995 176.870 0.175 0.000 1.085 228 L CA 1.109 56.080 54.840 0.218 0.000 0.755 228 L CB -1.130 41.001 42.059 0.119 0.000 0.904 228 L HN 0.533 nan 8.230 nan 0.000 0.435 229 G N 0.341 109.114 108.800 -0.044 0.000 2.418 229 G HA2 -0.218 3.745 3.960 0.005 0.000 0.217 229 G HA3 -0.218 3.745 3.960 0.005 0.000 0.217 229 G C 1.512 176.244 174.900 -0.279 0.000 1.158 229 G CA 0.485 45.452 45.100 -0.221 0.000 0.771 229 G HN 0.147 nan 8.290 nan 0.000 0.545 230 I N 0.585 120.959 120.570 -0.328 0.000 2.179 230 I HA -0.101 4.072 4.170 0.005 0.000 0.242 230 I C 2.662 178.699 176.117 -0.133 0.000 1.088 230 I CA 0.806 61.884 61.300 -0.370 0.000 1.357 230 I CB -1.203 36.505 38.000 -0.487 0.000 1.051 230 I HN 0.164 nan 8.210 nan 0.000 0.409 231 L N 0.662 121.954 121.223 0.115 0.000 2.046 231 L HA -0.192 4.151 4.340 0.005 0.000 0.208 231 L C 2.336 179.259 176.870 0.087 0.000 1.077 231 L CA 1.591 56.580 54.840 0.247 0.000 0.747 231 L CB -0.704 41.564 42.059 0.349 0.000 0.896 231 L HN 0.159 nan 8.230 nan 0.000 0.432 232 L N -1.530 119.633 121.223 -0.100 0.000 2.056 232 L HA -0.209 4.134 4.340 0.005 0.000 0.207 232 L C 2.364 179.087 176.870 -0.245 0.000 1.078 232 L CA 1.860 56.459 54.840 -0.400 0.000 0.749 232 L CB -1.072 40.405 42.059 -0.970 0.000 0.901 232 L HN 0.447 nan 8.230 nan 0.000 0.433 233 Y N 0.443 120.561 120.300 -0.304 0.000 2.128 233 Y HA -0.298 4.255 4.550 0.005 0.000 0.284 233 Y C 2.420 178.202 175.900 -0.198 0.000 1.154 233 Y CA 2.171 60.106 58.100 -0.276 0.000 1.149 233 Y CB -0.481 37.731 38.460 -0.412 0.000 0.976 233 Y HN 0.482 nan 8.280 nan 0.000 0.505 234 D N -0.373 120.072 120.400 0.074 0.000 2.123 234 D HA -0.247 4.396 4.640 0.005 0.000 0.196 234 D C 2.102 178.408 176.300 0.011 0.000 0.992 234 D CA 2.049 56.090 54.000 0.068 0.000 0.833 234 D CB -0.225 40.654 40.800 0.132 0.000 0.954 234 D HN 0.455 nan 8.370 nan 0.000 0.455 235 M N -0.381 119.226 119.600 0.011 0.000 2.099 235 M HA -0.116 4.367 4.480 0.005 0.000 0.262 235 M C 2.308 178.581 176.300 -0.045 0.000 1.067 235 M CA 1.448 56.770 55.300 0.037 0.000 1.124 235 M CB -0.141 32.505 32.600 0.078 0.000 1.353 235 M HN 0.138 nan 8.290 nan 0.000 0.410 236 V N -3.962 115.865 119.914 -0.145 0.000 3.129 236 V HA -0.066 4.057 4.120 0.005 0.000 0.259 236 V C 1.578 177.537 176.094 -0.224 0.000 1.116 236 V CA 0.898 63.091 62.300 -0.178 0.000 1.127 236 V CB -0.794 30.890 31.823 -0.232 0.000 0.742 236 V HN 0.537 nan 8.190 nan 0.000 0.474 237 C N 0.817 119.920 119.300 -0.328 0.000 2.865 237 C HA 0.671 5.134 4.460 0.005 0.000 0.280 237 C C 2.142 177.033 174.990 -0.165 0.000 1.255 237 C CA 0.316 59.131 59.018 -0.339 0.000 1.705 237 C CB -0.400 26.896 27.740 -0.740 0.000 2.080 237 C HN 0.947 nan 8.230 nan 0.000 0.591 238 G N 1.187 109.925 108.800 -0.104 0.000 2.159 238 G HA2 -0.169 3.794 3.960 0.005 0.000 0.256 238 G HA3 -0.169 3.794 3.960 0.005 0.000 0.256 238 G C -0.435 174.460 174.900 -0.009 0.000 0.977 238 G CA 0.749 45.823 45.100 -0.044 0.000 0.652 238 G HN 0.514 nan 8.290 nan 0.000 0.531 239 D N -0.832 119.579 120.400 0.019 0.000 2.648 239 D HA 0.429 5.072 4.640 0.005 0.000 0.244 239 D C 0.513 176.885 176.300 0.120 0.000 1.244 239 D CA -0.215 53.825 54.000 0.068 0.000 0.772 239 D CB 1.139 41.975 40.800 0.059 0.000 1.379 239 D HN 0.668 nan 8.370 nan 0.000 0.428 240 I N -0.468 120.123 120.570 0.036 0.000 2.720 240 I HA 0.410 4.583 4.170 0.005 0.000 0.287 240 I C -1.463 174.459 176.117 -0.325 0.000 1.090 240 I CA -1.273 59.947 61.300 -0.134 0.000 1.384 240 I CB 0.965 38.822 38.000 -0.238 0.000 1.420 240 I HN 0.170 nan 8.210 nan 0.000 0.575 241 P HA 0.072 nan 4.420 nan 0.000 0.227 241 P C -0.173 176.578 177.300 -0.915 0.000 1.161 241 P CA 1.028 63.296 63.100 -1.386 0.000 0.788 241 P CB 0.054 30.282 31.700 -2.453 0.000 0.822 242 F N -1.478 118.300 119.950 -0.286 0.000 2.565 242 F HA 0.334 4.864 4.527 0.005 0.000 0.313 242 F C 1.436 177.146 175.800 -0.150 0.000 1.091 242 F CA -0.915 56.985 58.000 -0.167 0.000 0.915 242 F CB 2.294 41.241 39.000 -0.088 0.000 1.208 242 F HN -0.341 nan 8.300 nan 0.000 0.453 243 E N 0.629 120.831 120.200 0.003 0.000 2.279 243 E HA 0.093 4.446 4.350 0.005 0.000 0.199 243 E C 0.126 176.588 176.600 -0.231 0.000 0.893 243 E CA 0.452 56.734 56.400 -0.196 0.000 0.978 243 E CB 0.069 29.508 29.700 -0.434 0.000 0.964 243 E HN 0.570 nan 8.360 nan 0.000 0.486 244 H N 0.842 119.955 119.070 0.071 0.000 2.496 244 H HA 0.327 4.886 4.556 0.005 0.000 0.342 244 H C 0.509 175.840 175.328 0.006 0.000 1.170 244 H CA 0.016 56.085 56.048 0.035 0.000 1.274 244 H CB 1.331 31.102 29.762 0.015 0.000 1.538 244 H HN 0.193 nan 8.280 nan 0.000 0.542 245 D N 1.617 122.090 120.400 0.121 0.000 2.149 245 D HA -0.167 4.476 4.640 0.005 0.000 0.194 245 D C 1.525 177.795 176.300 -0.050 0.000 1.001 245 D CA 1.529 55.535 54.000 0.010 0.000 0.849 245 D CB 0.063 40.857 40.800 -0.010 0.000 0.939 245 D HN 0.616 nan 8.370 nan 0.000 0.449 246 E N 0.607 120.797 120.200 -0.016 0.000 2.150 246 E HA -0.107 4.246 4.350 0.005 0.000 0.193 246 E C 1.955 178.508 176.600 -0.079 0.000 0.985 246 E CA 0.743 57.109 56.400 -0.056 0.000 0.814 246 E CB -0.154 29.523 29.700 -0.039 0.000 0.752 246 E HN 0.444 nan 8.360 nan 0.000 0.466 247 E N 0.414 120.588 120.200 -0.044 0.000 2.072 247 E HA -0.099 4.254 4.350 0.005 0.000 0.190 247 E C 2.096 178.392 176.600 -0.506 0.000 0.982 247 E CA 0.699 57.030 56.400 -0.115 0.000 0.803 247 E CB -0.126 29.629 29.700 0.092 0.000 0.755 247 E HN 0.251 nan 8.360 nan 0.000 0.453 248 I N 1.680 121.978 120.570 -0.455 0.000 2.163 248 I HA -0.276 3.897 4.170 0.005 0.000 0.243 248 I C 2.657 178.494 176.117 -0.466 0.000 1.085 248 I CA 1.239 62.177 61.300 -0.603 0.000 1.347 248 I CB -0.371 37.498 38.000 -0.217 0.000 1.044 248 I HN 0.203 nan 8.210 nan 0.000 0.408 249 I N -1.670 118.713 120.570 -0.312 0.000 2.761 249 I HA 0.043 4.216 4.170 0.005 0.000 0.261 249 I C 2.315 178.323 176.117 -0.182 0.000 1.198 249 I CA 1.338 62.490 61.300 -0.246 0.000 1.482 249 I CB -0.896 36.971 38.000 -0.222 0.000 1.100 249 I HN 0.073 nan 8.210 nan 0.000 0.445 250 G N 1.204 109.892 108.800 -0.187 0.000 2.403 250 G HA2 0.015 3.978 3.960 0.005 0.000 0.216 250 G HA3 0.015 3.978 3.960 0.005 0.000 0.216 250 G C 1.538 176.386 174.900 -0.086 0.000 1.154 250 G CA 0.664 45.698 45.100 -0.111 0.000 0.784 250 G HN 0.773 nan 8.290 nan 0.000 0.538 251 G N -0.504 108.168 108.800 -0.212 0.000 2.269 251 G HA2 -0.308 3.655 3.960 0.005 0.000 0.277 251 G HA3 -0.308 3.655 3.960 0.005 0.000 0.277 251 G C 0.342 175.336 174.900 0.157 0.000 1.008 251 G CA 0.561 45.628 45.100 -0.055 0.000 0.774 251 G HN 0.585 nan 8.290 nan 0.000 0.511 252 Q N -0.321 119.569 119.800 0.150 0.000 2.296 252 Q HA 0.408 4.751 4.340 0.005 0.000 0.263 252 Q C 0.021 176.165 176.000 0.241 0.000 1.026 252 Q CA -0.254 55.654 55.803 0.176 0.000 0.912 252 Q CB 1.849 30.661 28.738 0.124 0.000 1.198 252 Q HN 0.184 nan 8.270 nan 0.000 0.407 253 V N 5.209 125.205 119.914 0.137 0.000 2.334 253 V HA 0.229 4.352 4.120 0.005 0.000 0.267 253 V C -0.443 175.645 176.094 -0.009 0.000 1.040 253 V CA -0.497 61.768 62.300 -0.059 0.000 0.866 253 V CB -0.080 31.657 31.823 -0.143 0.000 1.019 253 V HN 0.551 nan 8.190 nan 0.000 0.468 254 F N 6.157 126.000 119.950 -0.178 0.000 2.415 254 F HA 0.685 5.215 4.527 0.005 0.000 0.348 254 F C -0.618 175.090 175.800 -0.153 0.000 1.119 254 F CA -0.981 56.979 58.000 -0.066 0.000 1.069 254 F CB 0.894 39.884 39.000 -0.017 0.000 1.124 254 F HN 0.347 nan 8.300 nan 0.000 0.472 255 F N 5.057 124.593 119.950 -0.691 0.000 2.405 255 F HA 0.512 5.042 4.527 0.005 0.000 0.355 255 F C 1.198 176.393 175.800 -1.009 0.000 1.121 255 F CA -0.143 57.495 58.000 -0.604 0.000 1.112 255 F CB 1.395 40.149 39.000 -0.409 0.000 1.126 255 F HN 0.710 nan 8.300 nan 0.000 0.481 256 R N 1.754 122.024 120.500 -0.383 0.000 2.308 256 R HA 0.251 4.594 4.340 0.005 0.000 0.202 256 R C 0.361 176.620 176.300 -0.070 0.000 0.898 256 R CA 0.488 56.511 56.100 -0.128 0.000 1.046 256 R CB -0.280 30.143 30.300 0.206 0.000 1.026 256 R HN 0.588 nan 8.270 nan 0.000 0.512 257 Q N -0.021 119.720 119.800 -0.099 0.000 2.351 257 Q HA 0.388 4.731 4.340 0.005 0.000 0.273 257 Q C -0.988 174.948 176.000 -0.106 0.000 1.077 257 Q CA -1.317 54.434 55.803 -0.088 0.000 0.843 257 Q CB 1.889 30.564 28.738 -0.106 0.000 1.367 257 Q HN 0.296 nan 8.270 nan 0.000 0.449 258 R N 0.624 121.063 120.500 -0.102 0.000 2.404 258 R HA 0.274 4.617 4.340 0.005 0.000 0.315 258 R C -1.314 174.887 176.300 -0.166 0.000 1.032 258 R CA 0.320 56.345 56.100 -0.125 0.000 0.992 258 R CB -0.243 30.004 30.300 -0.087 0.000 0.959 258 R HN 0.312 nan 8.270 nan 0.000 0.428 259 V N 4.665 124.422 119.914 -0.261 0.000 2.841 259 V HA 0.356 4.479 4.120 0.005 0.000 0.310 259 V C -0.351 175.538 176.094 -0.341 0.000 1.090 259 V CA -0.620 61.475 62.300 -0.341 0.000 0.930 259 V CB 2.123 33.604 31.823 -0.570 0.000 1.014 259 V HN 1.012 nan 8.190 nan 0.000 0.425 260 S N 2.716 118.272 115.700 -0.240 0.000 2.573 260 S HA 0.098 4.571 4.470 0.005 0.000 0.277 260 S C 1.254 175.724 174.600 -0.215 0.000 1.346 260 S CA 0.304 58.413 58.200 -0.152 0.000 1.034 260 S CB 1.071 64.269 63.200 -0.003 0.000 0.879 260 S HN 0.698 nan 8.310 nan 0.000 0.528 261 S N 1.316 116.939 115.700 -0.128 0.000 2.382 261 S HA -0.100 4.373 4.470 0.005 0.000 0.228 261 S C 2.132 176.708 174.600 -0.040 0.000 1.027 261 S CA 1.302 59.437 58.200 -0.108 0.000 0.991 261 S CB -0.453 62.711 63.200 -0.060 0.000 0.823 261 S HN 0.801 nan 8.310 nan 0.000 0.469 262 E N -0.097 120.125 120.200 0.037 0.000 2.047 262 E HA -0.137 4.216 4.350 0.005 0.000 0.191 262 E C 2.238 178.891 176.600 0.087 0.000 0.987 262 E CA 0.897 57.416 56.400 0.199 0.000 0.799 262 E CB -1.031 28.870 29.700 0.335 0.000 0.752 262 E HN 0.743 nan 8.360 nan 0.000 0.449 263 C N 0.999 120.117 119.300 -0.303 0.000 2.413 263 C HA -0.221 4.242 4.460 0.005 0.000 0.277 263 C C 2.756 177.422 174.990 -0.540 0.000 1.228 263 C CA 1.623 60.101 59.018 -0.900 0.000 1.731 263 C CB -1.187 25.853 27.740 -1.167 0.000 2.042 263 C HN 0.569 nan 8.230 nan 0.000 0.468 264 Q N -0.997 118.526 119.800 -0.462 0.000 2.112 264 Q HA -0.259 4.084 4.340 0.005 0.000 0.206 264 Q C 2.252 178.202 176.000 -0.082 0.000 0.987 264 Q CA 2.064 57.624 55.803 -0.404 0.000 0.858 264 Q CB -0.590 27.802 28.738 -0.578 0.000 0.905 264 Q HN 0.821 nan 8.270 nan 0.000 0.420 265 H N 0.629 119.647 119.070 -0.088 0.000 2.321 265 H HA -0.139 4.420 4.556 0.005 0.000 0.300 265 H C 2.144 177.525 175.328 0.089 0.000 1.087 265 H CA 1.445 57.521 56.048 0.046 0.000 1.319 265 H CB 0.019 29.866 29.762 0.141 0.000 1.379 265 H HN 0.210 nan 8.280 nan 0.000 0.501 266 L N 1.188 122.413 121.223 0.005 0.000 2.046 266 L HA -0.126 4.217 4.340 0.005 0.000 0.208 266 L C 2.540 179.346 176.870 -0.106 0.000 1.077 266 L CA 1.345 56.087 54.840 -0.164 0.000 0.747 266 L CB -0.879 40.857 42.059 -0.539 0.000 0.896 266 L HN 0.287 nan 8.230 nan 0.000 0.432 267 I N -0.729 119.743 120.570 -0.164 0.000 2.163 267 I HA -0.319 3.854 4.170 0.005 0.000 0.243 267 I C 2.631 178.714 176.117 -0.055 0.000 1.085 267 I CA 1.371 62.598 61.300 -0.122 0.000 1.347 267 I CB -0.349 37.650 38.000 -0.002 0.000 1.044 267 I HN 0.237 nan 8.210 nan 0.000 0.408 268 R N -0.578 119.926 120.500 0.007 0.000 2.120 268 R HA -0.212 4.131 4.340 0.005 0.000 0.234 268 R C 2.102 178.449 176.300 0.079 0.000 1.123 268 R CA 1.353 57.469 56.100 0.027 0.000 0.975 268 R CB -0.330 29.989 30.300 0.031 0.000 0.866 268 R HN 0.454 nan 8.270 nan 0.000 0.446 269 W N 0.809 121.998 121.300 -0.185 0.000 2.407 269 W HA -0.135 4.528 4.660 0.005 0.000 0.305 269 W C 1.936 178.424 176.519 -0.051 0.000 1.196 269 W CA 0.065 57.331 57.345 -0.132 0.000 1.311 269 W CB -0.896 28.466 29.460 -0.163 0.000 1.135 269 W HN -0.007 nan 8.180 nan 0.000 0.514 270 C N 0.286 119.593 119.300 0.011 0.000 2.411 270 C HA -0.141 4.322 4.460 0.005 0.000 0.279 270 C C 2.360 177.311 174.990 -0.065 0.000 1.288 270 C CA 0.725 59.681 59.018 -0.103 0.000 1.764 270 C CB -1.520 26.137 27.740 -0.138 0.000 1.974 270 C HN 0.118 nan 8.230 nan 0.000 0.498 271 L N 0.817 121.968 121.223 -0.119 0.000 2.728 271 L HA 0.268 4.611 4.340 0.005 0.000 0.235 271 L C 1.122 178.115 176.870 0.205 0.000 1.197 271 L CA -0.474 54.212 54.840 -0.256 0.000 0.992 271 L CB -0.663 41.110 42.059 -0.477 0.000 1.263 271 L HN 0.161 nan 8.230 nan 0.000 0.484 272 A N 0.140 123.121 122.820 0.267 0.000 2.540 272 A HA 0.122 4.445 4.320 0.005 0.000 0.239 272 A C 1.356 179.159 177.584 0.363 0.000 1.061 272 A CA -0.079 52.135 52.037 0.294 0.000 0.758 272 A CB 0.380 19.549 19.000 0.282 0.000 0.991 272 A HN 0.392 nan 8.150 nan 0.000 0.502 273 L N 1.431 122.814 121.223 0.268 0.000 2.042 273 L HA -0.101 4.242 4.340 0.005 0.000 0.210 273 L C 1.869 178.815 176.870 0.127 0.000 1.076 273 L CA 1.332 56.280 54.840 0.179 0.000 0.749 273 L CB -0.232 41.891 42.059 0.105 0.000 0.893 273 L HN 0.812 nan 8.230 nan 0.000 0.432 274 R N 0.569 121.153 120.500 0.140 0.000 2.267 274 R HA 0.105 4.448 4.340 0.005 0.000 0.319 274 R C -1.703 174.683 176.300 0.143 0.000 1.067 274 R CA -1.477 54.697 56.100 0.124 0.000 0.936 274 R CB 1.153 31.520 30.300 0.111 0.000 1.006 274 R HN -0.141 nan 8.270 nan 0.000 0.452 275 P HA -0.207 nan 4.420 nan 0.000 0.216 275 P C 0.950 178.327 177.300 0.129 0.000 1.150 275 P CA 1.598 64.785 63.100 0.146 0.000 0.843 275 P CB 0.156 31.947 31.700 0.151 0.000 0.787 276 S N -1.613 114.150 115.700 0.105 0.000 2.474 276 S HA -0.116 4.357 4.470 0.005 0.000 0.235 276 S C 1.388 176.070 174.600 0.135 0.000 0.997 276 S CA 1.066 59.324 58.200 0.097 0.000 0.949 276 S CB -1.015 62.226 63.200 0.069 0.000 0.766 276 S HN 0.069 nan 8.310 nan 0.000 0.517 277 D N 1.446 121.944 120.400 0.165 0.000 2.349 277 D HA 0.145 4.788 4.640 0.005 0.000 0.224 277 D C 0.625 177.104 176.300 0.300 0.000 1.029 277 D CA 0.238 54.380 54.000 0.237 0.000 0.879 277 D CB 0.041 40.972 40.800 0.220 0.000 0.906 277 D HN 0.522 nan 8.370 nan 0.000 0.528 278 R N 1.337 121.932 120.500 0.158 0.000 2.500 278 R HA 0.311 4.654 4.340 0.005 0.000 0.275 278 R C -2.194 173.946 176.300 -0.266 0.000 1.051 278 R CA -1.427 54.657 56.100 -0.027 0.000 1.088 278 R CB 0.370 30.683 30.300 0.021 0.000 1.063 278 R HN -0.013 nan 8.270 nan 0.000 0.511 279 P HA -0.001 nan 4.420 nan 0.000 0.274 279 P C -0.290 176.782 177.300 -0.379 0.000 1.237 279 P CA -0.288 62.274 63.100 -0.898 0.000 0.793 279 P CB 0.658 31.371 31.700 -1.645 0.000 0.977 280 T N -1.436 113.006 114.554 -0.188 0.000 2.788 280 T HA 0.168 4.521 4.350 0.005 0.000 0.287 280 T C 1.128 175.805 174.700 -0.037 0.000 1.007 280 T CA -0.148 61.951 62.100 -0.001 0.000 1.005 280 T CB -0.139 68.778 68.868 0.081 0.000 1.012 280 T HN 0.107 nan 8.240 nan 0.000 0.530 281 F N 0.182 120.101 119.950 -0.053 0.000 2.171 281 F HA 0.038 4.567 4.527 0.005 0.000 0.300 281 F C 2.674 178.437 175.800 -0.061 0.000 1.090 281 F CA 1.616 59.570 58.000 -0.077 0.000 1.293 281 F CB -0.598 38.353 39.000 -0.081 0.000 1.013 281 F HN 0.840 nan 8.300 nan 0.000 0.486 282 E N 0.427 120.715 120.200 0.147 0.000 2.077 282 E HA -0.237 4.116 4.350 0.005 0.000 0.193 282 E C 1.979 178.643 176.600 0.107 0.000 0.989 282 E CA 1.630 58.096 56.400 0.110 0.000 0.800 282 E CB -0.111 29.654 29.700 0.108 0.000 0.746 282 E HN 0.495 nan 8.360 nan 0.000 0.452 283 E N 0.173 120.413 120.200 0.067 0.000 2.106 283 E HA -0.149 4.204 4.350 0.005 0.000 0.192 283 E C 2.194 178.855 176.600 0.101 0.000 0.984 283 E CA 0.991 57.448 56.400 0.094 0.000 0.806 283 E CB -0.028 29.665 29.700 -0.012 0.000 0.750 283 E HN 0.387 nan 8.360 nan 0.000 0.458 284 I N 1.162 121.706 120.570 -0.043 0.000 2.142 284 I HA -0.320 3.853 4.170 0.005 0.000 0.240 284 I C 2.378 178.631 176.117 0.226 0.000 1.078 284 I CA 1.366 62.696 61.300 0.049 0.000 1.343 284 I CB -0.267 37.662 38.000 -0.117 0.000 1.046 284 I HN 0.104 nan 8.210 nan 0.000 0.405 285 Q N 0.321 120.210 119.800 0.148 0.000 2.297 285 Q HA -0.098 4.245 4.340 0.005 0.000 0.204 285 Q C 1.340 177.566 176.000 0.376 0.000 0.962 285 Q CA 0.756 56.708 55.803 0.249 0.000 0.879 285 Q CB -0.083 28.649 28.738 -0.011 0.000 0.947 285 Q HN 0.498 nan 8.270 nan 0.000 0.462 286 N N -0.038 118.838 118.700 0.293 0.000 2.398 286 N HA -0.062 4.681 4.740 0.005 0.000 0.188 286 N C 0.088 175.781 175.510 0.304 0.000 1.122 286 N CA 0.281 53.494 53.050 0.271 0.000 0.866 286 N CB 0.028 38.642 38.487 0.212 0.000 0.970 286 N HN 0.284 nan 8.380 nan 0.000 0.462 287 H N 1.875 121.125 119.070 0.300 0.000 2.790 287 H HA 0.048 4.607 4.556 0.005 0.000 0.358 287 H C -1.444 174.041 175.328 0.263 0.000 1.103 287 H CA -0.957 55.292 56.048 0.335 0.000 1.426 287 H CB 1.586 31.612 29.762 0.441 0.000 1.424 287 H HN -0.092 nan 8.280 nan 0.000 0.599 288 P HA -0.167 nan 4.420 nan 0.000 0.216 288 P C 1.409 178.873 177.300 0.273 0.000 1.150 288 P CA 1.229 64.374 63.100 0.075 0.000 0.843 288 P CB -0.229 31.426 31.700 -0.076 0.000 0.787 289 W N -0.315 121.249 121.300 0.439 0.000 2.364 289 W HA -0.100 4.563 4.660 0.005 0.000 0.281 289 W C 1.676 178.325 176.519 0.217 0.000 1.219 289 W CA 1.476 58.995 57.345 0.291 0.000 1.220 289 W CB -0.550 29.055 29.460 0.241 0.000 1.127 289 W HN -0.153 nan 8.180 nan 0.000 0.556 290 M N 0.697 120.446 119.600 0.249 0.000 2.494 290 M HA 0.060 4.543 4.480 0.005 0.000 0.232 290 M C 0.218 176.488 176.300 -0.051 0.000 1.137 290 M CA 0.550 55.923 55.300 0.121 0.000 1.012 290 M CB -0.560 32.324 32.600 0.473 0.000 1.567 290 M HN -0.210 nan 8.290 nan 0.000 0.486 291 Q N 0.939 120.690 119.800 -0.083 0.000 2.312 291 Q HA 0.122 4.465 4.340 0.005 0.000 0.236 291 Q C 0.078 175.940 176.000 -0.231 0.000 0.965 291 Q CA 0.270 55.994 55.803 -0.131 0.000 0.894 291 Q CB 0.491 29.194 28.738 -0.057 0.000 1.225 291 Q HN 0.234 nan 8.270 nan 0.000 0.478 292 D N -0.700 119.556 120.400 -0.240 0.000 2.746 292 D HA -0.156 4.487 4.640 0.005 0.000 0.236 292 D C -0.334 175.792 176.300 -0.290 0.000 1.129 292 D CA 0.407 54.269 54.000 -0.231 0.000 0.691 292 D CB -1.527 39.173 40.800 -0.167 0.000 1.077 292 D HN 0.300 nan 8.370 nan 0.000 0.432 293 V N 0.491 120.154 119.914 -0.418 0.000 2.655 293 V HA 0.050 4.173 4.120 0.005 0.000 0.300 293 V C 1.002 176.913 176.094 -0.305 0.000 1.044 293 V CA -0.286 61.751 62.300 -0.439 0.000 1.095 293 V CB 0.618 31.973 31.823 -0.780 0.000 0.952 293 V HN 0.191 nan 8.190 nan 0.000 0.485 294 L N 6.802 127.903 121.223 -0.204 0.000 2.483 294 L HA 0.210 4.553 4.340 0.005 0.000 0.276 294 L C 0.366 177.173 176.870 -0.105 0.000 1.213 294 L CA -0.128 54.637 54.840 -0.125 0.000 0.843 294 L CB 0.248 42.268 42.059 -0.065 0.000 1.107 294 L HN 0.518 nan 8.230 nan 0.000 0.487 295 L N 3.563 124.743 121.223 -0.072 0.000 2.467 295 L HA 0.032 4.375 4.340 0.005 0.000 0.270 295 L C -1.282 175.589 176.870 0.002 0.000 1.205 295 L CA -1.316 53.504 54.840 -0.034 0.000 0.828 295 L CB 0.090 42.133 42.059 -0.027 0.000 1.101 295 L HN 0.437 nan 8.230 nan 0.000 0.479 296 P HA -0.227 nan 4.420 nan 0.000 0.215 296 P C 1.287 178.602 177.300 0.025 0.000 1.157 296 P CA 0.977 64.103 63.100 0.044 0.000 0.874 296 P CB 0.195 31.917 31.700 0.036 0.000 0.790 297 Q N 0.311 120.118 119.800 0.012 0.000 2.096 297 Q HA -0.217 4.125 4.340 0.005 0.000 0.204 297 Q C 2.069 178.055 176.000 -0.023 0.000 0.982 297 Q CA 2.078 57.885 55.803 0.007 0.000 0.850 297 Q CB -0.822 27.927 28.738 0.017 0.000 0.901 297 Q HN 0.439 nan 8.270 nan 0.000 0.422 298 E N -1.851 118.336 120.200 -0.021 0.000 2.152 298 E HA -0.120 4.232 4.350 0.005 0.000 0.192 298 E C 1.652 178.232 176.600 -0.034 0.000 0.983 298 E CA 1.431 57.809 56.400 -0.037 0.000 0.818 298 E CB -0.362 29.318 29.700 -0.034 0.000 0.758 298 E HN 0.193 nan 8.360 nan 0.000 0.467 299 T N 1.463 116.020 114.554 0.006 0.000 2.684 299 T HA -0.162 4.191 4.350 0.005 0.000 0.267 299 T C 2.068 176.789 174.700 0.035 0.000 1.036 299 T CA 1.767 63.909 62.100 0.070 0.000 1.148 299 T CB -0.312 68.610 68.868 0.090 0.000 0.863 299 T HN 0.424 nan 8.240 nan 0.000 0.436 300 A N 1.495 124.272 122.820 -0.071 0.000 1.898 300 A HA -0.114 4.209 4.320 0.005 0.000 0.216 300 A C 2.210 179.424 177.584 -0.617 0.000 1.181 300 A CA 1.607 53.483 52.037 -0.269 0.000 0.620 300 A CB -0.552 18.283 19.000 -0.275 0.000 0.819 300 A HN 0.575 nan 8.150 nan 0.000 0.442 301 E N -0.316 119.581 120.200 -0.504 0.000 2.077 301 E HA -0.165 4.188 4.350 0.005 0.000 0.193 301 E C 1.865 178.345 176.600 -0.200 0.000 0.989 301 E CA 1.411 57.610 56.400 -0.335 0.000 0.800 301 E CB -0.274 29.363 29.700 -0.105 0.000 0.746 301 E HN 0.715 nan 8.360 nan 0.000 0.452 302 I N 0.029 120.480 120.570 -0.198 0.000 2.333 302 I HA -0.185 3.988 4.170 0.005 0.000 0.246 302 I C 2.065 177.946 176.117 -0.393 0.000 1.106 302 I CA 0.971 62.087 61.300 -0.308 0.000 1.411 302 I CB -0.071 37.684 38.000 -0.408 0.000 1.082 302 I HN 0.177 nan 8.210 nan 0.000 0.420 303 H N -0.740 118.293 119.070 -0.063 0.000 2.885 303 H HA 0.313 4.872 4.556 0.005 0.000 0.260 303 H C 1.842 177.211 175.328 0.068 0.000 0.985 303 H CA 0.518 56.563 56.048 -0.006 0.000 1.210 303 H CB 1.216 30.959 29.762 -0.031 0.000 1.466 303 H HN 0.267 nan 8.280 nan 0.000 0.493 304 L N -0.471 120.829 121.223 0.129 0.000 2.653 304 L HA 0.147 4.490 4.340 0.005 0.000 0.230 304 L C 0.385 177.384 176.870 0.215 0.000 1.055 304 L CA 0.083 55.042 54.840 0.198 0.000 0.880 304 L CB 0.140 42.307 42.059 0.181 0.000 1.195 304 L HN 0.126 nan 8.230 nan 0.000 0.492 305 H N 1.335 120.458 119.070 0.089 0.000 2.899 305 H HA 0.524 5.083 4.556 0.005 0.000 0.303 305 H C 0.350 175.706 175.328 0.046 0.000 1.042 305 H CA 0.368 56.451 56.048 0.058 0.000 1.479 305 H CB 0.541 30.325 29.762 0.036 0.000 1.493 305 H HN 0.446 nan 8.280 nan 0.000 0.534 306 S N 0.000 115.797 115.700 0.162 0.000 2.498 306 S HA 0.000 4.473 4.470 0.005 0.000 0.327 306 S CA 0.000 58.256 58.200 0.093 0.000 1.107 306 S CB 0.000 63.249 63.200 0.082 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517