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 2c3q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLELYLDLLS QPCRAVYIFA KKNDIPFELR IVDLIKGQHL SDAFAQVNPL DATA SEQUENCE KKVPALKDGD FTLTESVAIL LYLTRKYKVP DYWYPQDLQA RARVDEYLAW DATA SEQUENCE QHTTLRRSCL RALWHKVMFP VFLGEPVSPQ TLAATLAELD VTLQLLEDKF DATA SEQUENCE LQNKAFLTGP HISLADLVAI TELMHPVGAG CQVFEGRPKL ATWRQRVEAA DATA SEQUENCE VGEDLFQEAH EVILKAKDFP PADPTIKQKL MPRVLAMIR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 2 G C 0.000 175.003 174.900 0.172 0.000 0.946 2 G CA 0.000 45.178 45.100 0.131 0.000 0.502 3 L N 0.558 121.906 121.223 0.209 0.000 2.331 3 L HA 0.650 4.968 4.340 -0.037 0.000 0.278 3 L C 0.023 177.033 176.870 0.233 0.000 1.106 3 L CA 0.038 55.029 54.840 0.251 0.000 0.824 3 L CB 0.717 42.959 42.059 0.305 0.000 1.142 3 L HN 0.557 nan 8.230 nan 0.000 0.443 4 E N 5.672 126.009 120.200 0.228 0.000 2.222 4 E HA 0.506 4.833 4.350 -0.037 0.000 0.267 4 E C -1.373 175.350 176.600 0.204 0.000 0.884 4 E CA -0.598 55.918 56.400 0.192 0.000 0.764 4 E CB 2.044 31.847 29.700 0.172 0.000 1.169 4 E HN 0.517 nan 8.360 nan 0.000 0.413 5 L N 3.442 124.758 121.223 0.156 0.000 2.343 5 L HA 0.402 4.720 4.340 -0.037 0.000 0.278 5 L C -1.189 175.712 176.870 0.051 0.000 0.996 5 L CA -0.917 53.985 54.840 0.104 0.000 0.831 5 L CB 0.729 42.699 42.059 -0.148 0.000 1.232 5 L HN 0.528 nan 8.230 nan 0.000 0.413 6 Y N 4.847 125.213 120.300 0.110 0.000 2.477 6 Y HA 0.547 5.074 4.550 -0.039 0.000 0.349 6 Y C 0.016 175.938 175.900 0.037 0.000 0.977 6 Y CA -0.190 57.980 58.100 0.115 0.000 1.214 6 Y CB 0.593 39.219 38.460 0.277 0.000 1.124 6 Y HN 0.355 nan 8.280 nan 0.000 0.521 7 L N 2.625 123.890 121.223 0.070 0.000 2.376 7 L HA 0.592 4.910 4.340 -0.037 0.000 0.258 7 L C -1.108 175.720 176.870 -0.070 0.000 1.013 7 L CA -1.040 53.802 54.840 0.003 0.000 0.822 7 L CB 2.556 44.630 42.059 0.025 0.000 1.388 7 L HN 0.305 nan 8.230 nan 0.000 0.413 8 D N 1.182 121.524 120.400 -0.098 0.000 2.686 8 D HA 0.310 4.928 4.640 -0.037 0.000 0.249 8 D C 0.304 176.530 176.300 -0.124 0.000 1.260 8 D CA -0.415 53.511 54.000 -0.124 0.000 0.910 8 D CB 2.122 42.835 40.800 -0.145 0.000 1.323 8 D HN 0.428 nan 8.370 nan 0.000 0.561 9 L N 3.258 124.381 121.223 -0.167 0.000 2.549 9 L HA -0.080 4.238 4.340 -0.037 0.000 0.229 9 L C 2.146 178.947 176.870 -0.115 0.000 1.158 9 L CA 0.219 54.935 54.840 -0.206 0.000 0.842 9 L CB -0.179 41.684 42.059 -0.327 0.000 0.952 9 L HN 0.410 nan 8.230 nan 0.000 0.452 10 L N -0.091 121.102 121.223 -0.050 0.000 2.083 10 L HA -0.056 4.261 4.340 -0.037 0.000 0.209 10 L C 1.664 178.608 176.870 0.124 0.000 1.083 10 L CA 0.990 55.848 54.840 0.031 0.000 0.752 10 L CB -0.282 41.802 42.059 0.042 0.000 0.899 10 L HN 0.295 nan 8.230 nan 0.000 0.433 11 S N -1.289 114.449 115.700 0.063 0.000 2.562 11 S HA 0.182 4.630 4.470 -0.037 0.000 0.275 11 S C 0.847 175.443 174.600 -0.007 0.000 1.281 11 S CA -0.368 57.882 58.200 0.082 0.000 1.045 11 S CB 1.148 64.344 63.200 -0.006 0.000 0.962 11 S HN 0.515 nan 8.310 nan 0.000 0.503 12 Q N 2.427 122.138 119.800 -0.147 0.000 2.045 12 Q HA -0.082 4.235 4.340 -0.037 0.000 0.206 12 Q C -0.725 175.234 176.000 -0.069 0.000 0.991 12 Q CA 1.428 57.139 55.803 -0.153 0.000 0.851 12 Q CB -1.689 26.874 28.738 -0.291 0.000 0.911 12 Q HN 0.664 nan 8.270 nan 0.000 0.418 13 P HA -0.089 nan 4.420 nan 0.000 0.218 13 P C 0.870 178.154 177.300 -0.027 0.000 1.149 13 P CA 1.083 64.162 63.100 -0.035 0.000 0.817 13 P CB -0.112 31.570 31.700 -0.030 0.000 0.785 14 C N -0.009 119.270 119.300 -0.035 0.000 2.446 14 C HA -0.004 4.434 4.460 -0.037 0.000 0.277 14 C C 2.925 177.902 174.990 -0.022 0.000 1.275 14 C CA 0.511 59.512 59.018 -0.029 0.000 1.727 14 C CB -1.503 26.207 27.740 -0.050 0.000 2.010 14 C HN 0.258 nan 8.230 nan 0.000 0.486 15 R N 1.234 121.696 120.500 -0.063 0.000 2.091 15 R HA -0.131 4.186 4.340 -0.037 0.000 0.238 15 R C 2.431 178.736 176.300 0.009 0.000 1.136 15 R CA 1.665 57.708 56.100 -0.095 0.000 0.959 15 R CB -0.599 29.559 30.300 -0.236 0.000 0.856 15 R HN 0.556 nan 8.270 nan 0.000 0.437 16 A N 0.754 123.587 122.820 0.022 0.000 1.908 16 A HA -0.147 4.151 4.320 -0.037 0.000 0.218 16 A C 2.390 179.996 177.584 0.036 0.000 1.181 16 A CA 1.650 53.717 52.037 0.049 0.000 0.627 16 A CB -0.590 18.430 19.000 0.035 0.000 0.818 16 A HN 0.133 nan 8.150 nan 0.000 0.445 17 V N -1.697 118.224 119.914 0.011 0.000 2.307 17 V HA -0.244 3.853 4.120 -0.037 0.000 0.245 17 V C 2.303 178.389 176.094 -0.014 0.000 1.045 17 V CA 1.994 64.286 62.300 -0.014 0.000 1.024 17 V CB -1.004 30.794 31.823 -0.042 0.000 0.651 17 V HN 0.688 nan 8.190 nan 0.000 0.449 18 Y N 0.732 120.965 120.300 -0.110 0.000 2.097 18 Y HA -0.271 4.258 4.550 -0.035 0.000 0.282 18 Y C 2.291 178.167 175.900 -0.040 0.000 1.152 18 Y CA 2.001 60.047 58.100 -0.090 0.000 1.136 18 Y CB -0.291 38.136 38.460 -0.055 0.000 0.975 18 Y HN 0.166 nan 8.280 nan 0.000 0.498 19 I N -1.127 119.499 120.570 0.093 0.000 2.208 19 I HA -0.329 3.819 4.170 -0.037 0.000 0.245 19 I C 2.215 178.296 176.117 -0.059 0.000 1.097 19 I CA 1.624 62.946 61.300 0.037 0.000 1.363 19 I CB -0.551 37.533 38.000 0.141 0.000 1.051 19 I HN 0.239 nan 8.210 nan 0.000 0.413 20 F N 1.627 121.443 119.950 -0.223 0.000 2.102 20 F HA -0.208 4.296 4.527 -0.038 0.000 0.298 20 F C 2.489 178.085 175.800 -0.341 0.000 1.105 20 F CA 1.505 59.279 58.000 -0.377 0.000 1.239 20 F CB -0.374 38.382 39.000 -0.407 0.000 0.991 20 F HN -0.006 nan 8.300 nan 0.000 0.474 21 A N 0.230 122.883 122.820 -0.278 0.000 1.898 21 A HA -0.145 4.152 4.320 -0.037 0.000 0.216 21 A C 2.270 179.698 177.584 -0.260 0.000 1.181 21 A CA 1.487 53.310 52.037 -0.357 0.000 0.620 21 A CB -0.507 18.165 19.000 -0.547 0.000 0.819 21 A HN 0.292 nan 8.150 nan 0.000 0.442 22 K N -0.166 120.090 120.400 -0.240 0.000 2.062 22 K HA -0.103 4.195 4.320 -0.037 0.000 0.205 22 K C 2.019 178.518 176.600 -0.167 0.000 1.051 22 K CA 1.533 57.704 56.287 -0.193 0.000 0.941 22 K CB -0.297 32.004 32.500 -0.331 0.000 0.719 22 K HN 0.394 nan 8.250 nan 0.000 0.440 23 K N 1.806 122.099 120.400 -0.178 0.000 2.103 23 K HA -0.085 4.213 4.320 -0.037 0.000 0.207 23 K C 1.337 177.863 176.600 -0.123 0.000 1.048 23 K CA 1.424 57.656 56.287 -0.090 0.000 0.930 23 K CB -0.102 32.397 32.500 -0.002 0.000 0.716 23 K HN 0.071 nan 8.250 nan 0.000 0.444 24 N N 1.143 119.661 118.700 -0.303 0.000 2.322 24 N HA -0.029 4.689 4.740 -0.037 0.000 0.194 24 N C -0.814 174.575 175.510 -0.201 0.000 1.126 24 N CA 0.669 53.544 53.050 -0.292 0.000 0.845 24 N CB 0.304 38.428 38.487 -0.605 0.000 0.976 24 N HN 0.220 nan 8.380 nan 0.000 0.475 25 D N 0.713 121.016 120.400 -0.162 0.000 2.723 25 D HA -0.188 4.429 4.640 -0.037 0.000 0.236 25 D C -0.133 176.084 176.300 -0.137 0.000 1.138 25 D CA 0.610 54.542 54.000 -0.114 0.000 0.676 25 D CB -1.558 39.201 40.800 -0.069 0.000 1.069 25 D HN 0.401 nan 8.370 nan 0.000 0.430 26 I N 1.130 121.578 120.570 -0.202 0.000 2.396 26 I HA 0.126 4.274 4.170 -0.037 0.000 0.289 26 I C -1.793 174.260 176.117 -0.107 0.000 1.056 26 I CA -1.523 59.583 61.300 -0.325 0.000 1.365 26 I CB 0.590 38.248 38.000 -0.570 0.000 1.407 26 I HN -0.288 nan 8.210 nan 0.000 0.509 27 P HA 0.198 nan 4.420 nan 0.000 0.276 27 P C -1.008 176.343 177.300 0.086 0.000 1.253 27 P CA 0.082 63.164 63.100 -0.030 0.000 0.766 27 P CB 0.186 31.882 31.700 -0.007 0.000 0.845 28 F N -0.650 119.243 119.950 -0.095 0.000 2.662 28 F HA 0.583 5.087 4.527 -0.038 0.000 0.312 28 F C -0.845 174.930 175.800 -0.042 0.000 1.113 28 F CA -1.499 56.469 58.000 -0.053 0.000 0.951 28 F CB 1.665 40.629 39.000 -0.060 0.000 1.344 28 F HN 0.105 nan 8.300 nan 0.000 0.462 29 E N 2.225 122.462 120.200 0.061 0.000 2.109 29 E HA 0.393 4.720 4.350 -0.037 0.000 0.278 29 E C -1.491 175.146 176.600 0.061 0.000 0.954 29 E CA -1.022 55.345 56.400 -0.056 0.000 0.779 29 E CB 1.383 31.074 29.700 -0.015 0.000 1.093 29 E HN 0.734 nan 8.360 nan 0.000 0.401 30 L N 5.557 126.745 121.223 -0.059 0.000 2.361 30 L HA 0.228 4.546 4.340 -0.037 0.000 0.278 30 L C -0.817 176.030 176.870 -0.039 0.000 1.113 30 L CA 0.135 55.044 54.840 0.115 0.000 0.849 30 L CB 0.286 42.412 42.059 0.112 0.000 1.155 30 L HN 0.433 nan 8.230 nan 0.000 0.452 31 R N 6.887 127.309 120.500 -0.131 0.000 2.320 31 R HA 0.416 4.734 4.340 -0.037 0.000 0.319 31 R C -0.880 175.343 176.300 -0.129 0.000 0.969 31 R CA -0.774 55.175 56.100 -0.251 0.000 0.857 31 R CB 0.848 30.709 30.300 -0.731 0.000 1.160 31 R HN 0.527 nan 8.270 nan 0.000 0.491 32 I N 3.688 124.213 120.570 -0.075 0.000 2.452 32 I HA 0.111 4.258 4.170 -0.037 0.000 0.287 32 I C 0.453 176.527 176.117 -0.072 0.000 1.079 32 I CA -0.459 60.800 61.300 -0.068 0.000 1.387 32 I CB 1.046 39.007 38.000 -0.065 0.000 1.404 32 I HN 0.115 nan 8.210 nan 0.000 0.522 33 V N 6.026 125.875 119.914 -0.108 0.000 2.313 33 V HA 0.167 4.265 4.120 -0.037 0.000 0.278 33 V C 0.250 176.251 176.094 -0.154 0.000 1.017 33 V CA -0.786 61.413 62.300 -0.168 0.000 0.823 33 V CB 1.447 33.037 31.823 -0.387 0.000 1.010 33 V HN 0.589 nan 8.190 nan 0.000 0.443 34 D N 4.422 124.760 120.400 -0.103 0.000 2.359 34 D HA 0.184 4.802 4.640 -0.037 0.000 0.250 34 D C 1.089 177.348 176.300 -0.069 0.000 1.264 34 D CA 0.113 54.051 54.000 -0.103 0.000 0.911 34 D CB 1.183 41.934 40.800 -0.082 0.000 1.056 34 D HN 0.437 nan 8.370 nan 0.000 0.499 35 L N 3.751 124.895 121.223 -0.131 0.000 2.046 35 L HA -0.211 4.107 4.340 -0.037 0.000 0.208 35 L C 2.187 179.054 176.870 -0.006 0.000 1.077 35 L CA 0.528 55.298 54.840 -0.116 0.000 0.747 35 L CB -0.264 41.627 42.059 -0.280 0.000 0.896 35 L HN 0.434 nan 8.230 nan 0.000 0.432 36 I N 0.052 120.507 120.570 -0.192 0.000 2.335 36 I HA -0.284 3.864 4.170 -0.037 0.000 0.251 36 I C 2.157 178.303 176.117 0.049 0.000 1.129 36 I CA 1.623 62.779 61.300 -0.240 0.000 1.402 36 I CB -0.435 37.136 38.000 -0.714 0.000 1.069 36 I HN 0.163 nan 8.210 nan 0.000 0.424 37 K N -0.370 120.034 120.400 0.008 0.000 2.374 37 K HA 0.298 4.596 4.320 -0.037 0.000 0.196 37 K C 1.136 177.767 176.600 0.052 0.000 1.023 37 K CA 0.624 56.932 56.287 0.036 0.000 1.103 37 K CB 0.201 32.700 32.500 -0.002 0.000 0.848 37 K HN 0.333 nan 8.250 nan 0.000 0.528 38 G N 2.456 111.315 108.800 0.098 0.000 2.176 38 G HA2 -0.349 3.588 3.960 -0.037 0.000 0.252 38 G HA3 -0.349 3.588 3.960 -0.037 0.000 0.252 38 G C 0.564 175.431 174.900 -0.056 0.000 1.024 38 G CA 0.710 45.822 45.100 0.020 0.000 0.755 38 G HN 0.450 nan 8.290 nan 0.000 0.507 39 Q N -0.272 119.555 119.800 0.045 0.000 2.167 39 Q HA -0.156 4.162 4.340 -0.037 0.000 0.202 39 Q C 2.430 178.432 176.000 0.003 0.000 0.970 39 Q CA 1.608 57.418 55.803 0.013 0.000 0.855 39 Q CB -0.186 28.550 28.738 -0.003 0.000 0.911 39 Q HN 0.931 nan 8.270 nan 0.000 0.438 40 H N -0.642 118.346 119.070 -0.137 0.000 2.521 40 H HA -0.076 4.456 4.556 -0.041 0.000 0.286 40 H C 1.341 176.769 175.328 0.167 0.000 1.034 40 H CA 0.828 56.799 56.048 -0.128 0.000 1.278 40 H CB -0.221 29.422 29.762 -0.199 0.000 1.386 40 H HN 0.344 nan 8.280 nan 0.000 0.567 41 L N 1.746 122.784 121.223 -0.308 0.000 2.607 41 L HA 0.104 4.421 4.340 -0.037 0.000 0.228 41 L C 0.918 177.759 176.870 -0.049 0.000 1.123 41 L CA -0.029 54.691 54.840 -0.200 0.000 0.890 41 L CB 0.038 41.912 42.059 -0.309 0.000 1.103 41 L HN 0.136 nan 8.230 nan 0.000 0.468 42 S N -1.227 114.480 115.700 0.012 0.000 2.584 42 S HA 0.034 4.481 4.470 -0.037 0.000 0.270 42 S C 0.717 175.349 174.600 0.053 0.000 1.346 42 S CA -0.633 57.589 58.200 0.037 0.000 1.018 42 S CB 1.107 64.344 63.200 0.062 0.000 0.899 42 S HN 0.085 nan 8.310 nan 0.000 0.542 43 D N 1.608 122.023 120.400 0.026 0.000 2.178 43 D HA -0.021 4.597 4.640 -0.037 0.000 0.201 43 D C 2.146 178.454 176.300 0.013 0.000 0.980 43 D CA 1.605 55.610 54.000 0.009 0.000 0.842 43 D CB -0.749 40.051 40.800 0.001 0.000 0.948 43 D HN 0.707 nan 8.370 nan 0.000 0.472 44 A N 0.298 123.146 122.820 0.047 0.000 1.873 44 A HA -0.153 4.144 4.320 -0.037 0.000 0.215 44 A C 2.041 179.673 177.584 0.080 0.000 1.186 44 A CA 0.878 52.953 52.037 0.062 0.000 0.616 44 A CB -0.859 18.196 19.000 0.091 0.000 0.823 44 A HN 0.249 nan 8.150 nan 0.000 0.442 45 F N 0.825 120.769 119.950 -0.010 0.000 2.293 45 F HA 0.150 4.656 4.527 -0.036 0.000 0.297 45 F C 2.391 178.144 175.800 -0.079 0.000 1.089 45 F CA 0.654 58.632 58.000 -0.035 0.000 1.377 45 F CB -0.326 38.684 39.000 0.017 0.000 1.051 45 F HN 0.226 nan 8.300 nan 0.000 0.511 46 A N -0.046 122.701 122.820 -0.121 0.000 2.076 46 A HA -0.197 4.101 4.320 -0.037 0.000 0.220 46 A C 2.128 179.559 177.584 -0.256 0.000 1.160 46 A CA 1.492 53.411 52.037 -0.197 0.000 0.653 46 A CB -0.583 18.370 19.000 -0.078 0.000 0.801 46 A HN 0.471 nan 8.150 nan 0.000 0.455 47 Q N -0.457 119.211 119.800 -0.221 0.000 2.123 47 Q HA -0.074 4.244 4.340 -0.037 0.000 0.199 47 Q C 2.325 178.145 176.000 -0.300 0.000 0.966 47 Q CA 1.556 57.239 55.803 -0.201 0.000 0.845 47 Q CB -0.505 28.160 28.738 -0.121 0.000 0.907 47 Q HN 0.540 nan 8.270 nan 0.000 0.439 48 V N 1.252 120.884 119.914 -0.471 0.000 2.255 48 V HA -0.103 3.995 4.120 -0.037 0.000 0.243 48 V C 0.999 176.694 176.094 -0.664 0.000 1.038 48 V CA 1.285 63.208 62.300 -0.629 0.000 1.008 48 V CB -0.243 31.008 31.823 -0.952 0.000 0.645 48 V HN 0.268 nan 8.190 nan 0.000 0.449 49 N N -0.282 117.872 118.700 -0.911 0.000 2.617 49 N HA 0.306 5.023 4.740 -0.037 0.000 0.263 49 N C -2.289 172.953 175.510 -0.448 0.000 1.074 49 N CA -2.031 50.630 53.050 -0.647 0.000 0.841 49 N CB 1.978 40.085 38.487 -0.634 0.000 1.221 49 N HN -0.061 nan 8.380 nan 0.000 0.529 50 P HA -0.073 nan 4.420 nan 0.000 0.218 50 P C 1.134 178.369 177.300 -0.109 0.000 1.146 50 P CA 1.012 64.010 63.100 -0.171 0.000 0.813 50 P CB 0.345 31.962 31.700 -0.138 0.000 0.778 51 L N -1.330 119.832 121.223 -0.100 0.000 2.465 51 L HA -0.028 4.289 4.340 -0.037 0.000 0.224 51 L C 0.588 177.475 176.870 0.028 0.000 1.145 51 L CA 0.658 55.474 54.840 -0.040 0.000 0.834 51 L CB -0.937 41.096 42.059 -0.044 0.000 0.944 51 L HN 0.006 nan 8.230 nan 0.000 0.451 52 K N 0.388 120.825 120.400 0.062 0.000 3.125 52 K HA -0.171 4.127 4.320 -0.037 0.000 0.268 52 K C -0.398 176.438 176.600 0.394 0.000 1.078 52 K CA 0.712 57.161 56.287 0.270 0.000 0.775 52 K CB -1.377 31.224 32.500 0.170 0.000 1.253 52 K HN 0.343 nan 8.250 nan 0.000 0.486 53 K N 0.061 120.677 120.400 0.361 0.000 2.443 53 K HA 0.631 4.929 4.320 -0.037 0.000 0.251 53 K C -0.372 176.375 176.600 0.247 0.000 0.972 53 K CA -0.971 55.445 56.287 0.216 0.000 0.833 53 K CB 2.528 35.080 32.500 0.086 0.000 1.317 53 K HN 0.051 nan 8.250 nan 0.000 0.441 54 V N -1.183 118.771 119.914 0.067 0.000 2.815 54 V HA 0.639 4.737 4.120 -0.037 0.000 0.314 54 V C -2.530 173.575 176.094 0.018 0.000 1.064 54 V CA -2.348 59.985 62.300 0.055 0.000 0.952 54 V CB 1.276 33.059 31.823 -0.067 0.000 1.020 54 V HN 0.652 nan 8.190 nan 0.000 0.439 55 P HA 0.579 nan 4.420 nan 0.000 0.274 55 P C -0.712 176.643 177.300 0.092 0.000 1.231 55 P CA -0.052 63.085 63.100 0.063 0.000 0.790 55 P CB 1.528 33.241 31.700 0.022 0.000 0.951 56 A N 2.891 125.806 122.820 0.158 0.000 2.398 56 A HA 0.618 4.916 4.320 -0.037 0.000 0.301 56 A C -1.162 176.498 177.584 0.127 0.000 1.041 56 A CA -0.818 51.273 52.037 0.089 0.000 0.711 56 A CB 1.060 20.098 19.000 0.063 0.000 1.240 56 A HN 0.621 nan 8.150 nan 0.000 0.420 57 L N 1.581 122.800 121.223 -0.007 0.000 2.325 57 L HA 0.825 5.143 4.340 -0.037 0.000 0.278 57 L C -0.375 176.472 176.870 -0.037 0.000 1.023 57 L CA -0.581 54.273 54.840 0.022 0.000 0.811 57 L CB 1.477 43.510 42.059 -0.044 0.000 1.249 57 L HN 0.732 nan 8.230 nan 0.000 0.431 58 K N 2.809 123.272 120.400 0.105 0.000 2.541 58 K HA 0.343 4.641 4.320 -0.037 0.000 0.250 58 K C -1.791 174.904 176.600 0.159 0.000 0.950 58 K CA -0.532 55.801 56.287 0.077 0.000 0.805 58 K CB 1.315 33.904 32.500 0.149 0.000 1.166 58 K HN 0.553 nan 8.250 nan 0.000 0.430 59 D N 3.747 124.247 120.400 0.167 0.000 2.405 59 D HA 0.346 4.964 4.640 -0.037 0.000 0.264 59 D C 0.432 176.869 176.300 0.229 0.000 1.240 59 D CA 0.889 55.042 54.000 0.255 0.000 0.893 59 D CB 0.763 41.797 40.800 0.391 0.000 1.198 59 D HN 0.817 nan 8.370 nan 0.000 0.514 60 G N 3.798 112.698 108.800 0.166 0.000 2.536 60 G HA2 -0.320 3.618 3.960 -0.037 0.000 0.277 60 G HA3 -0.320 3.618 3.960 -0.037 0.000 0.277 60 G C 0.704 175.669 174.900 0.110 0.000 1.155 60 G CA 0.434 45.610 45.100 0.128 0.000 0.960 60 G HN 0.528 nan 8.290 nan 0.000 0.544 61 D N 0.534 121.002 120.400 0.112 0.000 2.340 61 D HA 0.270 4.887 4.640 -0.037 0.000 0.220 61 D C 0.685 177.064 176.300 0.130 0.000 1.039 61 D CA 0.190 54.244 54.000 0.090 0.000 0.866 61 D CB 0.013 40.856 40.800 0.071 0.000 0.913 61 D HN 0.317 nan 8.370 nan 0.000 0.523 62 F N 2.714 122.652 119.950 -0.020 0.000 2.410 62 F HA 0.432 4.937 4.527 -0.036 0.000 0.349 62 F C -0.264 175.484 175.800 -0.087 0.000 1.117 62 F CA -0.708 57.256 58.000 -0.060 0.000 1.104 62 F CB 1.341 40.302 39.000 -0.065 0.000 1.122 62 F HN -0.162 nan 8.300 nan 0.000 0.483 63 T N 5.497 119.615 114.554 -0.727 0.000 2.848 63 T HA 0.694 5.021 4.350 -0.037 0.000 0.285 63 T C -1.411 172.734 174.700 -0.925 0.000 0.995 63 T CA -0.785 60.919 62.100 -0.660 0.000 0.970 63 T CB 1.651 70.289 68.868 -0.383 0.000 0.976 63 T HN 0.637 nan 8.240 nan 0.000 0.441 64 L N 2.956 123.742 121.223 -0.729 0.000 2.408 64 L HA 0.786 5.103 4.340 -0.037 0.000 0.268 64 L C 0.155 176.850 176.870 -0.292 0.000 0.986 64 L CA -0.047 54.450 54.840 -0.573 0.000 0.820 64 L CB 2.337 44.022 42.059 -0.624 0.000 1.303 64 L HN 1.145 nan 8.230 nan 0.000 0.411 65 T N 0.301 114.731 114.554 -0.207 0.000 2.919 65 T HA 0.761 5.089 4.350 -0.037 0.000 0.282 65 T C -0.982 173.669 174.700 -0.080 0.000 1.020 65 T CA -0.521 61.507 62.100 -0.119 0.000 0.994 65 T CB 1.377 70.183 68.868 -0.103 0.000 1.180 65 T HN 0.647 nan 8.240 nan 0.000 0.566 66 E N 0.064 120.237 120.200 -0.046 0.000 7.439 66 E HA -0.144 4.184 4.350 -0.037 0.000 0.300 66 E C 1.013 177.606 176.600 -0.011 0.000 0.813 66 E CA 0.708 57.096 56.400 -0.020 0.000 1.419 66 E CB -1.396 28.289 29.700 -0.025 0.000 0.921 66 E HN 0.971 nan 8.360 nan 0.000 0.266 67 S N 0.789 116.489 115.700 0.001 0.000 2.387 67 S HA -0.210 4.238 4.470 -0.037 0.000 0.230 67 S C 1.763 176.343 174.600 -0.033 0.000 1.035 67 S CA 1.578 59.768 58.200 -0.018 0.000 1.014 67 S CB -0.121 63.069 63.200 -0.016 0.000 0.836 67 S HN 0.335 nan 8.310 nan 0.000 0.466 68 V N 2.631 122.549 119.914 0.008 0.000 2.295 68 V HA -0.116 3.981 4.120 -0.037 0.000 0.246 68 V C 3.148 179.215 176.094 -0.044 0.000 1.049 68 V CA 1.667 63.959 62.300 -0.013 0.000 1.024 68 V CB -1.548 30.321 31.823 0.077 0.000 0.648 68 V HN 0.680 nan 8.190 nan 0.000 0.447 69 A N -0.100 122.713 122.820 -0.011 0.000 1.902 69 A HA -0.183 4.115 4.320 -0.037 0.000 0.217 69 A C 2.172 179.769 177.584 0.023 0.000 1.181 69 A CA 1.966 54.004 52.037 0.003 0.000 0.623 69 A CB -0.556 18.447 19.000 0.006 0.000 0.818 69 A HN 0.515 nan 8.150 nan 0.000 0.443 70 I N -0.369 120.199 120.570 -0.003 0.000 2.179 70 I HA -0.266 3.882 4.170 -0.037 0.000 0.242 70 I C 2.387 178.502 176.117 -0.003 0.000 1.088 70 I CA 1.140 62.457 61.300 0.028 0.000 1.357 70 I CB -0.348 37.645 38.000 -0.011 0.000 1.051 70 I HN 0.289 nan 8.210 nan 0.000 0.409 71 L N 0.053 121.181 121.223 -0.157 0.000 2.042 71 L HA -0.236 4.081 4.340 -0.037 0.000 0.210 71 L C 2.521 179.147 176.870 -0.408 0.000 1.076 71 L CA 1.426 56.005 54.840 -0.435 0.000 0.749 71 L CB -0.558 41.186 42.059 -0.524 0.000 0.893 71 L HN 0.270 nan 8.230 nan 0.000 0.432 72 L N -1.730 119.339 121.223 -0.256 0.000 2.056 72 L HA -0.249 4.069 4.340 -0.037 0.000 0.207 72 L C 2.617 179.462 176.870 -0.041 0.000 1.078 72 L CA 1.270 55.970 54.840 -0.234 0.000 0.749 72 L CB -0.623 41.291 42.059 -0.242 0.000 0.901 72 L HN 0.220 nan 8.230 nan 0.000 0.433 73 Y N 0.838 121.111 120.300 -0.045 0.000 2.145 73 Y HA -0.245 4.283 4.550 -0.037 0.000 0.286 73 Y C 2.383 178.343 175.900 0.101 0.000 1.145 73 Y CA 1.558 59.685 58.100 0.045 0.000 1.148 73 Y CB -0.126 38.410 38.460 0.127 0.000 0.981 73 Y HN -0.019 nan 8.280 nan 0.000 0.507 74 L N -0.758 120.587 121.223 0.203 0.000 2.083 74 L HA -0.246 4.071 4.340 -0.037 0.000 0.209 74 L C 2.365 179.412 176.870 0.294 0.000 1.083 74 L CA 1.725 56.745 54.840 0.302 0.000 0.752 74 L CB -1.019 41.262 42.059 0.371 0.000 0.899 74 L HN 0.236 nan 8.230 nan 0.000 0.433 75 T N -0.476 114.190 114.554 0.187 0.000 2.684 75 T HA -0.221 4.107 4.350 -0.037 0.000 0.267 75 T C 2.082 176.846 174.700 0.106 0.000 1.036 75 T CA 1.557 63.776 62.100 0.197 0.000 1.148 75 T CB -0.121 68.770 68.868 0.038 0.000 0.863 75 T HN 0.313 nan 8.240 nan 0.000 0.436 76 R N 0.489 120.987 120.500 -0.004 0.000 2.055 76 R HA 0.098 4.416 4.340 -0.037 0.000 0.226 76 R C 2.626 178.829 176.300 -0.162 0.000 1.135 76 R CA 1.058 57.120 56.100 -0.062 0.000 0.959 76 R CB -0.169 30.081 30.300 -0.084 0.000 0.854 76 R HN 0.251 nan 8.270 nan 0.000 0.431 77 K N -0.024 120.170 120.400 -0.342 0.000 2.057 77 K HA -0.150 4.148 4.320 -0.037 0.000 0.207 77 K C 1.037 177.311 176.600 -0.543 0.000 1.049 77 K CA 1.487 57.444 56.287 -0.551 0.000 0.931 77 K CB 0.073 32.020 32.500 -0.922 0.000 0.714 77 K HN 0.206 nan 8.250 nan 0.000 0.440 78 Y N 0.536 120.776 120.300 -0.101 0.000 2.457 78 Y HA 0.187 4.715 4.550 -0.037 0.000 0.263 78 Y C -0.213 175.666 175.900 -0.036 0.000 1.164 78 Y CA -0.118 57.949 58.100 -0.056 0.000 1.274 78 Y CB 0.449 38.879 38.460 -0.050 0.000 1.097 78 Y HN -0.054 nan 8.280 nan 0.000 0.523 79 K N 0.323 120.756 120.400 0.056 0.000 3.148 79 K HA -0.175 4.123 4.320 -0.037 0.000 0.267 79 K C 0.010 176.651 176.600 0.069 0.000 0.996 79 K CA 0.458 56.773 56.287 0.047 0.000 0.737 79 K CB -2.081 30.429 32.500 0.017 0.000 1.308 79 K HN 0.269 nan 8.250 nan 0.000 0.470 80 V N -2.337 117.635 119.914 0.097 0.000 3.287 80 V HA 0.199 4.297 4.120 -0.037 0.000 0.306 80 V C -1.580 174.566 176.094 0.087 0.000 1.103 80 V CA -1.262 61.088 62.300 0.083 0.000 1.159 80 V CB 0.168 32.032 31.823 0.068 0.000 1.036 80 V HN 0.050 nan 8.190 nan 0.000 0.487 81 P HA 0.088 nan 4.420 nan 0.000 0.264 81 P C 0.026 177.235 177.300 -0.151 0.000 1.183 81 P CA 0.303 63.332 63.100 -0.118 0.000 0.763 81 P CB 0.253 31.737 31.700 -0.359 0.000 0.807 82 D N 1.310 121.666 120.400 -0.072 0.000 2.350 82 D HA -0.126 4.492 4.640 -0.037 0.000 0.216 82 D C 1.580 177.862 176.300 -0.031 0.000 0.968 82 D CA 1.013 55.015 54.000 0.004 0.000 0.894 82 D CB -0.333 40.485 40.800 0.029 0.000 0.909 82 D HN 0.560 nan 8.370 nan 0.000 0.520 83 Y N -1.842 118.360 120.300 -0.163 0.000 2.333 83 Y HA -0.113 4.414 4.550 -0.038 0.000 0.290 83 Y C 1.954 177.814 175.900 -0.066 0.000 1.144 83 Y CA 0.271 58.135 58.100 -0.393 0.000 1.228 83 Y CB -1.292 36.656 38.460 -0.853 0.000 0.985 83 Y HN -0.026 nan 8.280 nan 0.000 0.542 84 W N -0.750 120.500 121.300 -0.084 0.000 2.363 84 W HA -0.156 4.482 4.660 -0.037 0.000 0.296 84 W C 0.407 177.104 176.519 0.297 0.000 1.212 84 W CA 1.222 58.658 57.345 0.151 0.000 1.260 84 W CB -0.144 29.404 29.460 0.147 0.000 1.131 84 W HN 0.083 nan 8.180 nan 0.000 0.530 85 Y N 0.515 120.989 120.300 0.291 0.000 2.563 85 Y HA 0.350 4.878 4.550 -0.037 0.000 0.351 85 Y C -2.569 173.428 175.900 0.162 0.000 1.087 85 Y CA -3.843 54.382 58.100 0.208 0.000 1.272 85 Y CB 0.115 38.672 38.460 0.161 0.000 1.095 85 Y HN -0.330 nan 8.280 nan 0.000 0.620 86 P HA 0.010 nan 4.420 nan 0.000 0.266 86 P C 0.493 177.756 177.300 -0.062 0.000 1.193 86 P CA 0.303 63.432 63.100 0.049 0.000 0.770 86 P CB 0.963 32.743 31.700 0.134 0.000 0.836 87 Q N 0.863 120.655 119.800 -0.013 0.000 2.245 87 Q HA -0.089 4.229 4.340 -0.037 0.000 0.201 87 Q C 0.249 176.231 176.000 -0.030 0.000 0.955 87 Q CA 0.839 56.627 55.803 -0.025 0.000 0.870 87 Q CB -0.356 28.386 28.738 0.007 0.000 0.945 87 Q HN 0.628 nan 8.270 nan 0.000 0.461 88 D N 0.547 120.940 120.400 -0.012 0.000 2.493 88 D HA -0.083 4.535 4.640 -0.037 0.000 0.240 88 D C 1.253 177.536 176.300 -0.028 0.000 1.142 88 D CA -0.059 53.937 54.000 -0.007 0.000 0.872 88 D CB 0.626 41.434 40.800 0.014 0.000 1.173 88 D HN -0.104 nan 8.370 nan 0.000 0.467 89 L N 3.176 124.387 121.223 -0.020 0.000 2.042 89 L HA -0.206 4.111 4.340 -0.037 0.000 0.210 89 L C 2.042 178.902 176.870 -0.017 0.000 1.076 89 L CA 1.830 56.657 54.840 -0.022 0.000 0.749 89 L CB -0.750 41.306 42.059 -0.006 0.000 0.893 89 L HN 0.719 nan 8.230 nan 0.000 0.432 90 Q N -1.160 118.636 119.800 -0.005 0.000 2.123 90 Q HA -0.096 4.221 4.340 -0.037 0.000 0.199 90 Q C 2.288 178.291 176.000 0.004 0.000 0.966 90 Q CA 1.337 57.141 55.803 0.003 0.000 0.845 90 Q CB -0.069 28.672 28.738 0.005 0.000 0.907 90 Q HN 0.520 nan 8.270 nan 0.000 0.439 91 A N 1.438 124.257 122.820 -0.001 0.000 1.898 91 A HA -0.193 4.104 4.320 -0.037 0.000 0.216 91 A C 2.053 179.629 177.584 -0.014 0.000 1.181 91 A CA 1.386 53.426 52.037 0.004 0.000 0.620 91 A CB -0.464 18.549 19.000 0.023 0.000 0.819 91 A HN 0.200 nan 8.150 nan 0.000 0.442 92 R N -0.363 120.085 120.500 -0.085 0.000 2.096 92 R HA -0.117 4.201 4.340 -0.037 0.000 0.235 92 R C 2.268 178.522 176.300 -0.076 0.000 1.127 92 R CA 1.416 57.381 56.100 -0.226 0.000 0.968 92 R CB -0.389 29.691 30.300 -0.366 0.000 0.861 92 R HN 0.453 nan 8.270 nan 0.000 0.440 93 A N 0.966 123.780 122.820 -0.009 0.000 1.902 93 A HA -0.170 4.127 4.320 -0.037 0.000 0.217 93 A C 2.134 179.779 177.584 0.103 0.000 1.181 93 A CA 1.414 53.484 52.037 0.055 0.000 0.623 93 A CB -0.464 18.561 19.000 0.043 0.000 0.818 93 A HN 0.344 nan 8.150 nan 0.000 0.443 94 R N -0.687 119.869 120.500 0.093 0.000 2.105 94 R HA -0.106 4.212 4.340 -0.037 0.000 0.239 94 R C 2.041 178.470 176.300 0.215 0.000 1.135 94 R CA 1.530 57.715 56.100 0.141 0.000 0.967 94 R CB -0.545 29.815 30.300 0.099 0.000 0.861 94 R HN 0.433 nan 8.270 nan 0.000 0.442 95 V N 1.325 121.358 119.914 0.198 0.000 2.307 95 V HA -0.229 3.869 4.120 -0.037 0.000 0.245 95 V C 1.645 177.930 176.094 0.319 0.000 1.045 95 V CA 1.872 64.342 62.300 0.283 0.000 1.024 95 V CB -0.435 31.592 31.823 0.339 0.000 0.651 95 V HN 0.244 nan 8.190 nan 0.000 0.449 96 D N -0.240 120.334 120.400 0.291 0.000 2.123 96 D HA -0.205 4.412 4.640 -0.037 0.000 0.196 96 D C 2.156 178.595 176.300 0.231 0.000 0.992 96 D CA 1.573 55.731 54.000 0.264 0.000 0.833 96 D CB -0.157 40.777 40.800 0.224 0.000 0.954 96 D HN 0.605 nan 8.370 nan 0.000 0.455 97 E N -0.625 119.720 120.200 0.243 0.000 2.058 97 E HA -0.232 4.096 4.350 -0.037 0.000 0.194 97 E C 2.139 178.956 176.600 0.361 0.000 0.997 97 E CA 0.806 57.375 56.400 0.281 0.000 0.801 97 E CB -0.156 29.704 29.700 0.267 0.000 0.746 97 E HN 0.308 nan 8.360 nan 0.000 0.450 98 Y N 1.131 121.584 120.300 0.256 0.000 2.145 98 Y HA -0.175 4.353 4.550 -0.038 0.000 0.286 98 Y C 2.029 177.976 175.900 0.080 0.000 1.145 98 Y CA 1.666 59.765 58.100 -0.002 0.000 1.148 98 Y CB -0.283 38.019 38.460 -0.264 0.000 0.981 98 Y HN 0.027 nan 8.280 nan 0.000 0.507 99 L N -0.361 120.880 121.223 0.029 0.000 2.079 99 L HA -0.251 4.066 4.340 -0.037 0.000 0.210 99 L C 2.702 179.500 176.870 -0.120 0.000 1.081 99 L CA 1.196 55.996 54.840 -0.068 0.000 0.752 99 L CB -0.961 41.151 42.059 0.088 0.000 0.896 99 L HN 0.368 nan 8.230 nan 0.000 0.433 100 A N -0.681 122.182 122.820 0.070 0.000 1.872 100 A HA -0.242 4.056 4.320 -0.037 0.000 0.214 100 A C 1.982 179.654 177.584 0.147 0.000 1.187 100 A CA 1.115 53.262 52.037 0.183 0.000 0.614 100 A CB -1.016 18.098 19.000 0.190 0.000 0.826 100 A HN 0.573 nan 8.150 nan 0.000 0.442 101 W N 1.821 123.075 121.300 -0.078 0.000 2.335 101 W HA -0.339 4.299 4.660 -0.036 0.000 0.311 101 W C 2.371 178.777 176.519 -0.188 0.000 1.213 101 W CA 2.752 60.057 57.345 -0.066 0.000 1.274 101 W CB -0.237 29.270 29.460 0.077 0.000 1.148 101 W HN 0.562 nan 8.180 nan 0.000 0.498 102 Q N -1.115 118.436 119.800 -0.415 0.000 2.226 102 Q HA -0.260 4.058 4.340 -0.037 0.000 0.204 102 Q C 1.891 177.604 176.000 -0.479 0.000 0.975 102 Q CA 2.165 57.589 55.803 -0.632 0.000 0.866 102 Q CB -1.520 26.835 28.738 -0.639 0.000 0.915 102 Q HN 0.422 nan 8.270 nan 0.000 0.440 103 H N 0.720 119.623 119.070 -0.280 0.000 2.353 103 H HA -0.091 4.443 4.556 -0.038 0.000 0.298 103 H C 1.492 176.692 175.328 -0.214 0.000 1.103 103 H CA 2.213 58.144 56.048 -0.194 0.000 1.293 103 H CB -0.194 29.489 29.762 -0.132 0.000 1.372 103 H HN 0.692 nan 8.280 nan 0.000 0.501 104 T N -2.592 111.869 114.554 -0.156 0.000 3.054 104 T HA 0.099 4.427 4.350 -0.037 0.000 0.255 104 T C 1.469 176.003 174.700 -0.277 0.000 1.035 104 T CA 0.603 62.598 62.100 -0.176 0.000 0.941 104 T CB 0.217 69.005 68.868 -0.133 0.000 1.026 104 T HN 0.470 nan 8.240 nan 0.000 0.533 105 T N -0.420 113.855 114.554 -0.466 0.000 3.426 105 T HA 0.317 4.645 4.350 -0.037 0.000 0.195 105 T C 1.399 175.866 174.700 -0.389 0.000 0.963 105 T CA 0.005 61.775 62.100 -0.550 0.000 1.154 105 T CB -0.641 67.521 68.868 -1.176 0.000 1.377 105 T HN 0.042 nan 8.240 nan 0.000 0.342 106 L N 1.762 122.693 121.223 -0.486 0.000 2.027 106 L HA 0.284 4.601 4.340 -0.037 0.000 0.206 106 L C 2.902 179.724 176.870 -0.080 0.000 1.074 106 L CA 1.780 56.537 54.840 -0.138 0.000 0.745 106 L CB -0.838 41.254 42.059 0.055 0.000 0.898 106 L HN 0.403 nan 8.230 nan 0.000 0.433 107 R N -0.411 120.010 120.500 -0.133 0.000 2.096 107 R HA -0.250 4.067 4.340 -0.037 0.000 0.240 107 R C 2.531 178.796 176.300 -0.058 0.000 1.139 107 R CA 2.121 58.168 56.100 -0.088 0.000 0.952 107 R CB -0.376 29.862 30.300 -0.105 0.000 0.854 107 R HN 0.375 nan 8.270 nan 0.000 0.436 108 R N -0.172 120.284 120.500 -0.073 0.000 2.066 108 R HA -0.065 4.252 4.340 -0.037 0.000 0.232 108 R C 2.230 178.534 176.300 0.006 0.000 1.131 108 R CA 1.957 58.034 56.100 -0.038 0.000 0.955 108 R CB -0.171 30.095 30.300 -0.058 0.000 0.851 108 R HN 0.183 nan 8.270 nan 0.000 0.432 109 S N -0.151 115.551 115.700 0.004 0.000 2.368 109 S HA -0.133 4.315 4.470 -0.037 0.000 0.224 109 S C 2.064 176.715 174.600 0.085 0.000 1.029 109 S CA 1.213 59.443 58.200 0.050 0.000 0.988 109 S CB -0.197 63.029 63.200 0.044 0.000 0.838 109 S HN 0.491 nan 8.310 nan 0.000 0.462 110 C N 0.906 120.255 119.300 0.082 0.000 2.440 110 C HA 0.066 4.504 4.460 -0.037 0.000 0.278 110 C C 2.508 177.632 174.990 0.222 0.000 1.295 110 C CA 0.329 59.428 59.018 0.135 0.000 1.738 110 C CB -1.276 26.533 27.740 0.115 0.000 1.987 110 C HN 0.547 nan 8.230 nan 0.000 0.492 111 L N 1.142 122.467 121.223 0.170 0.000 2.056 111 L HA -0.054 4.264 4.340 -0.037 0.000 0.207 111 L C 2.626 179.667 176.870 0.285 0.000 1.078 111 L CA 1.797 56.806 54.840 0.282 0.000 0.749 111 L CB -0.570 41.557 42.059 0.113 0.000 0.901 111 L HN 0.208 nan 8.230 nan 0.000 0.433 112 R N -0.637 119.948 120.500 0.141 0.000 2.115 112 R HA -0.023 4.294 4.340 -0.037 0.000 0.230 112 R C 2.275 178.639 176.300 0.106 0.000 1.111 112 R CA 1.010 57.140 56.100 0.051 0.000 0.976 112 R CB -0.541 29.797 30.300 0.064 0.000 0.870 112 R HN 0.523 nan 8.270 nan 0.000 0.445 113 A N 1.364 124.275 122.820 0.152 0.000 1.858 113 A HA -0.180 4.117 4.320 -0.037 0.000 0.216 113 A C 2.074 179.715 177.584 0.095 0.000 1.190 113 A CA 1.170 53.291 52.037 0.140 0.000 0.617 113 A CB -0.566 18.502 19.000 0.113 0.000 0.827 113 A HN 0.248 nan 8.150 nan 0.000 0.443 114 L N -1.574 119.685 121.223 0.059 0.000 2.012 114 L HA -0.157 4.161 4.340 -0.037 0.000 0.210 114 L C 2.238 178.961 176.870 -0.245 0.000 1.073 114 L CA 2.081 56.835 54.840 -0.143 0.000 0.748 114 L CB -0.673 41.187 42.059 -0.331 0.000 0.891 114 L HN 0.588 nan 8.230 nan 0.000 0.431 115 W N -0.693 120.556 121.300 -0.086 0.000 2.407 115 W HA -0.102 4.528 4.660 -0.049 0.000 0.305 115 W C 2.708 179.310 176.519 0.138 0.000 1.196 115 W CA 1.870 59.122 57.345 -0.155 0.000 1.311 115 W CB -0.547 28.686 29.460 -0.379 0.000 1.135 115 W HN 0.294 nan 8.180 nan 0.000 0.514 116 H N -1.088 118.235 119.070 0.421 0.000 2.462 116 H HA -0.037 4.495 4.556 -0.040 0.000 0.292 116 H C 2.006 177.459 175.328 0.210 0.000 1.049 116 H CA 1.187 57.458 56.048 0.372 0.000 1.334 116 H CB 0.151 30.070 29.762 0.262 0.000 1.404 116 H HN 0.063 nan 8.280 nan 0.000 0.544 117 K N 0.108 120.643 120.400 0.226 0.000 2.211 117 K HA 0.008 4.306 4.320 -0.037 0.000 0.201 117 K C 1.127 177.763 176.600 0.060 0.000 1.052 117 K CA 0.660 57.019 56.287 0.119 0.000 0.973 117 K CB 0.698 33.240 32.500 0.070 0.000 0.766 117 K HN 0.060 nan 8.250 nan 0.000 0.466 118 V N -0.317 119.593 119.914 -0.006 0.000 3.177 118 V HA -0.015 4.083 4.120 -0.037 0.000 0.219 118 V C 1.775 177.800 176.094 -0.115 0.000 1.344 118 V CA 0.007 62.263 62.300 -0.073 0.000 1.324 118 V CB 0.257 31.985 31.823 -0.158 0.000 1.165 118 V HN 0.151 nan 8.190 nan 0.000 0.510 119 M N -0.499 118.883 119.600 -0.364 0.000 2.229 119 M HA -0.006 4.451 4.480 -0.037 0.000 0.264 119 M C 2.074 178.274 176.300 -0.167 0.000 1.063 119 M CA 1.796 56.740 55.300 -0.594 0.000 1.114 119 M CB -0.975 30.497 32.600 -1.880 0.000 1.387 119 M HN 0.318 nan 8.290 nan 0.000 0.420 120 F N 1.143 121.167 119.950 0.123 0.000 2.060 120 F HA -0.126 4.371 4.527 -0.051 0.000 0.295 120 F C -0.155 175.734 175.800 0.148 0.000 1.120 120 F CA 1.581 59.744 58.000 0.272 0.000 1.205 120 F CB -1.911 37.279 39.000 0.317 0.000 0.986 120 F HN 0.129 nan 8.300 nan 0.000 0.470 121 P HA -0.085 nan 4.420 nan 0.000 0.217 121 P C 1.654 179.029 177.300 0.125 0.000 1.151 121 P CA 1.495 64.701 63.100 0.176 0.000 0.828 121 P CB -0.027 31.751 31.700 0.130 0.000 0.788 122 V N -0.670 119.312 119.914 0.112 0.000 2.283 122 V HA -0.137 3.961 4.120 -0.037 0.000 0.239 122 V C 2.490 178.679 176.094 0.158 0.000 1.035 122 V CA 1.520 63.881 62.300 0.103 0.000 1.018 122 V CB -1.406 30.457 31.823 0.066 0.000 0.658 122 V HN -0.067 nan 8.190 nan 0.000 0.459 123 F N 0.235 120.199 119.950 0.024 0.000 2.187 123 F HA 0.059 4.605 4.527 0.032 0.000 0.295 123 F C 1.786 177.634 175.800 0.081 0.000 1.091 123 F CA 1.577 59.604 58.000 0.045 0.000 1.308 123 F CB -0.021 38.981 39.000 0.003 0.000 1.030 123 F HN -0.027 nan 8.300 nan 0.000 0.487 124 L N -0.223 120.987 121.223 -0.022 0.000 2.607 124 L HA 0.286 4.604 4.340 -0.037 0.000 0.228 124 L C 1.371 178.257 176.870 0.027 0.000 1.123 124 L CA 0.454 55.253 54.840 -0.069 0.000 0.890 124 L CB -0.734 41.451 42.059 0.210 0.000 1.103 124 L HN 0.354 nan 8.230 nan 0.000 0.468 125 G N 1.074 109.906 108.800 0.053 0.000 2.305 125 G HA2 -0.246 3.692 3.960 -0.037 0.000 0.287 125 G HA3 -0.246 3.692 3.960 -0.037 0.000 0.287 125 G C 0.002 174.950 174.900 0.079 0.000 1.036 125 G CA 0.143 45.276 45.100 0.054 0.000 0.887 125 G HN 0.348 nan 8.290 nan 0.000 0.505 126 E N 0.223 120.508 120.200 0.141 0.000 2.182 126 E HA 0.344 4.671 4.350 -0.037 0.000 0.258 126 E C -2.499 174.159 176.600 0.096 0.000 0.879 126 E CA -1.835 54.636 56.400 0.117 0.000 0.754 126 E CB 2.130 31.931 29.700 0.169 0.000 1.162 126 E HN 0.173 nan 8.360 nan 0.000 0.419 127 P HA 0.121 nan 4.420 nan 0.000 0.275 127 P C -0.516 176.774 177.300 -0.017 0.000 1.228 127 P CA -0.367 62.751 63.100 0.029 0.000 0.786 127 P CB 0.830 32.538 31.700 0.012 0.000 0.927 128 V N 2.028 121.946 119.914 0.006 0.000 2.459 128 V HA 0.295 4.392 4.120 -0.037 0.000 0.295 128 V C 0.418 176.488 176.094 -0.040 0.000 1.029 128 V CA -0.604 61.674 62.300 -0.036 0.000 0.874 128 V CB 1.530 33.386 31.823 0.053 0.000 0.985 128 V HN 0.686 nan 8.190 nan 0.000 0.438 129 S N 4.900 120.555 115.700 -0.076 0.000 2.562 129 S HA 0.197 4.645 4.470 -0.037 0.000 0.281 129 S C -1.669 172.902 174.600 -0.049 0.000 1.333 129 S CA -0.642 57.524 58.200 -0.056 0.000 1.052 129 S CB 0.898 64.059 63.200 -0.065 0.000 0.884 129 S HN 0.573 nan 8.310 nan 0.000 0.506 130 P HA -0.159 nan 4.420 nan 0.000 0.217 130 P C 1.550 178.837 177.300 -0.022 0.000 1.148 130 P CA 1.226 64.317 63.100 -0.014 0.000 0.828 130 P CB 0.057 31.753 31.700 -0.006 0.000 0.783 131 Q N -1.091 118.689 119.800 -0.033 0.000 2.119 131 Q HA -0.110 4.208 4.340 -0.037 0.000 0.201 131 Q C 1.693 177.660 176.000 -0.055 0.000 0.972 131 Q CA 1.746 57.528 55.803 -0.034 0.000 0.847 131 Q CB -0.425 28.293 28.738 -0.032 0.000 0.903 131 Q HN 0.147 nan 8.270 nan 0.000 0.433 132 T N 1.170 115.663 114.554 -0.102 0.000 2.812 132 T HA -0.120 4.208 4.350 -0.037 0.000 0.264 132 T C 1.632 176.226 174.700 -0.176 0.000 1.042 132 T CA 1.012 62.997 62.100 -0.191 0.000 1.140 132 T CB -0.226 68.442 68.868 -0.332 0.000 0.870 132 T HN 0.205 nan 8.240 nan 0.000 0.445 133 L N 1.628 122.788 121.223 -0.104 0.000 2.046 133 L HA 0.104 4.421 4.340 -0.037 0.000 0.208 133 L C 2.606 179.498 176.870 0.036 0.000 1.077 133 L CA 1.844 56.690 54.840 0.008 0.000 0.747 133 L CB -1.154 40.931 42.059 0.043 0.000 0.896 133 L HN 0.221 nan 8.230 nan 0.000 0.432 134 A N -0.407 122.422 122.820 0.014 0.000 1.883 134 A HA -0.153 4.145 4.320 -0.037 0.000 0.217 134 A C 2.471 180.073 177.584 0.029 0.000 1.186 134 A CA 2.076 54.126 52.037 0.022 0.000 0.624 134 A CB -1.281 17.726 19.000 0.011 0.000 0.822 134 A HN 0.581 nan 8.150 nan 0.000 0.444 135 A N -1.253 121.578 122.820 0.018 0.000 1.908 135 A HA -0.118 4.180 4.320 -0.037 0.000 0.218 135 A C 2.323 179.943 177.584 0.060 0.000 1.181 135 A CA 2.410 54.465 52.037 0.029 0.000 0.627 135 A CB -1.295 17.712 19.000 0.012 0.000 0.818 135 A HN 0.437 nan 8.150 nan 0.000 0.445 136 T N 0.178 114.786 114.554 0.090 0.000 2.777 136 T HA -0.025 4.302 4.350 -0.037 0.000 0.266 136 T C 1.753 176.525 174.700 0.120 0.000 1.040 136 T CA 1.416 63.609 62.100 0.156 0.000 1.141 136 T CB -0.292 68.763 68.868 0.312 0.000 0.868 136 T HN 0.365 nan 8.240 nan 0.000 0.444 137 L N 0.472 121.753 121.223 0.097 0.000 2.240 137 L HA 0.110 4.427 4.340 -0.037 0.000 0.211 137 L C 2.949 179.855 176.870 0.061 0.000 1.106 137 L CA 0.683 55.569 54.840 0.077 0.000 0.793 137 L CB -0.550 41.549 42.059 0.067 0.000 0.927 137 L HN 0.221 nan 8.230 nan 0.000 0.446 138 A N 0.181 123.034 122.820 0.055 0.000 1.930 138 A HA -0.224 4.073 4.320 -0.037 0.000 0.217 138 A C 2.189 179.805 177.584 0.054 0.000 1.175 138 A CA 1.744 53.810 52.037 0.047 0.000 0.627 138 A CB -0.310 18.714 19.000 0.039 0.000 0.815 138 A HN 0.356 nan 8.150 nan 0.000 0.443 139 E N -0.096 120.140 120.200 0.060 0.000 2.106 139 E HA -0.140 4.188 4.350 -0.037 0.000 0.192 139 E C 1.749 178.390 176.600 0.067 0.000 0.984 139 E CA 1.122 57.559 56.400 0.062 0.000 0.806 139 E CB -0.468 29.270 29.700 0.062 0.000 0.750 139 E HN 0.377 nan 8.360 nan 0.000 0.458 140 L N 1.014 122.279 121.223 0.070 0.000 2.012 140 L HA -0.169 4.148 4.340 -0.037 0.000 0.210 140 L C 1.460 178.369 176.870 0.066 0.000 1.073 140 L CA 2.265 57.146 54.840 0.069 0.000 0.748 140 L CB -0.774 41.326 42.059 0.068 0.000 0.891 140 L HN 0.072 nan 8.230 nan 0.000 0.431 141 D N -0.941 119.493 120.400 0.056 0.000 2.144 141 D HA -0.155 4.462 4.640 -0.037 0.000 0.199 141 D C 2.360 178.700 176.300 0.066 0.000 0.984 141 D CA 1.491 55.521 54.000 0.050 0.000 0.834 141 D CB -0.270 40.555 40.800 0.041 0.000 0.955 141 D HN 0.278 nan 8.370 nan 0.000 0.465 142 V N 1.210 121.169 119.914 0.075 0.000 2.295 142 V HA -0.249 3.849 4.120 -0.037 0.000 0.246 142 V C 2.727 178.905 176.094 0.141 0.000 1.049 142 V CA 2.257 64.613 62.300 0.093 0.000 1.024 142 V CB -0.985 30.889 31.823 0.085 0.000 0.648 142 V HN 0.401 nan 8.190 nan 0.000 0.447 143 T N -1.700 112.946 114.554 0.152 0.000 2.867 143 T HA -0.109 4.219 4.350 -0.037 0.000 0.268 143 T C 1.865 176.719 174.700 0.257 0.000 1.057 143 T CA 1.318 63.565 62.100 0.246 0.000 1.136 143 T CB -0.435 68.533 68.868 0.166 0.000 0.874 143 T HN 0.364 nan 8.240 nan 0.000 0.466 144 L N 0.369 121.681 121.223 0.148 0.000 2.093 144 L HA -0.033 4.285 4.340 -0.037 0.000 0.208 144 L C 3.124 180.044 176.870 0.084 0.000 1.085 144 L CA 1.226 56.125 54.840 0.099 0.000 0.755 144 L CB -0.526 41.554 42.059 0.035 0.000 0.904 144 L HN 0.281 nan 8.230 nan 0.000 0.435 145 Q N 0.373 120.224 119.800 0.086 0.000 2.079 145 Q HA -0.140 4.177 4.340 -0.037 0.000 0.200 145 Q C 2.160 178.199 176.000 0.065 0.000 0.974 145 Q CA 1.599 57.438 55.803 0.060 0.000 0.840 145 Q CB -0.210 28.560 28.738 0.054 0.000 0.898 145 Q HN 0.432 nan 8.270 nan 0.000 0.430 146 L N -0.348 120.953 121.223 0.130 0.000 2.083 146 L HA -0.166 4.151 4.340 -0.037 0.000 0.209 146 L C 2.199 179.116 176.870 0.078 0.000 1.083 146 L CA 0.631 55.545 54.840 0.123 0.000 0.752 146 L CB -0.573 41.679 42.059 0.321 0.000 0.899 146 L HN 0.298 nan 8.230 nan 0.000 0.433 147 L N 0.073 121.397 121.223 0.168 0.000 1.990 147 L HA -0.258 4.060 4.340 -0.037 0.000 0.213 147 L C 2.470 179.337 176.870 -0.004 0.000 1.072 147 L CA 1.890 56.800 54.840 0.117 0.000 0.755 147 L CB -0.502 41.609 42.059 0.087 0.000 0.889 147 L HN 0.224 nan 8.230 nan 0.000 0.432 148 E N -0.808 119.373 120.200 -0.033 0.000 2.051 148 E HA -0.209 4.119 4.350 -0.037 0.000 0.192 148 E C 1.735 178.289 176.600 -0.076 0.000 0.991 148 E CA 1.493 57.851 56.400 -0.070 0.000 0.799 148 E CB -0.070 29.608 29.700 -0.037 0.000 0.748 148 E HN 0.579 nan 8.360 nan 0.000 0.449 149 D N -0.080 120.279 120.400 -0.069 0.000 2.183 149 D HA -0.077 4.540 4.640 -0.037 0.000 0.205 149 D C 1.786 177.980 176.300 -0.176 0.000 0.962 149 D CA 0.739 54.681 54.000 -0.097 0.000 0.849 149 D CB 0.045 40.805 40.800 -0.068 0.000 0.978 149 D HN -0.053 nan 8.370 nan 0.000 0.488 150 K N -0.550 119.685 120.400 -0.275 0.000 2.166 150 K HA 0.032 4.329 4.320 -0.037 0.000 0.201 150 K C 1.467 177.658 176.600 -0.682 0.000 1.052 150 K CA 0.493 56.445 56.287 -0.557 0.000 0.969 150 K CB 0.193 32.169 32.500 -0.872 0.000 0.761 150 K HN 0.092 nan 8.250 nan 0.000 0.459 151 F N -0.041 119.754 119.950 -0.258 0.000 2.485 151 F HA 0.021 4.526 4.527 -0.037 0.000 0.274 151 F C 2.069 177.733 175.800 -0.227 0.000 0.963 151 F CA -0.114 57.742 58.000 -0.239 0.000 1.169 151 F CB -0.833 38.001 39.000 -0.277 0.000 1.145 151 F HN -0.150 nan 8.300 nan 0.000 0.682 152 L N 0.342 121.518 121.223 -0.078 0.000 2.017 152 L HA -0.129 4.189 4.340 -0.037 0.000 0.208 152 L C 1.305 178.100 176.870 -0.124 0.000 1.073 152 L CA 1.710 56.434 54.840 -0.192 0.000 0.745 152 L CB -0.899 40.948 42.059 -0.353 0.000 0.894 152 L HN 0.405 nan 8.230 nan 0.000 0.432 153 Q N -1.097 118.637 119.800 -0.109 0.000 1.932 153 Q HA -0.368 3.949 4.340 -0.037 0.000 0.407 153 Q C 0.835 176.793 176.000 -0.070 0.000 0.787 153 Q CA 1.892 57.644 55.803 -0.086 0.000 0.852 153 Q CB -1.430 27.257 28.738 -0.085 0.000 3.472 153 Q HN 0.706 nan 8.270 nan 0.000 0.793 154 N N 1.268 119.934 118.700 -0.057 0.000 2.280 154 N HA 0.143 4.861 4.740 -0.037 0.000 0.192 154 N C -0.474 175.010 175.510 -0.043 0.000 1.109 154 N CA 0.514 53.537 53.050 -0.045 0.000 0.855 154 N CB 0.307 38.773 38.487 -0.036 0.000 0.974 154 N HN 0.212 nan 8.380 nan 0.000 0.482 155 K N -0.346 120.025 120.400 -0.048 0.000 2.090 155 K HA 0.533 4.831 4.320 -0.037 0.000 0.250 155 K C 0.890 177.456 176.600 -0.057 0.000 1.004 155 K CA -0.142 56.124 56.287 -0.034 0.000 0.919 155 K CB 0.859 33.351 32.500 -0.013 0.000 1.045 155 K HN 0.005 nan 8.250 nan 0.000 0.471 156 A N 1.315 124.104 122.820 -0.053 0.000 1.929 156 A HA 0.033 4.330 4.320 -0.037 0.000 0.216 156 A C 0.156 177.486 177.584 -0.423 0.000 1.176 156 A CA 1.235 53.143 52.037 -0.214 0.000 0.628 156 A CB -0.200 18.711 19.000 -0.149 0.000 0.816 156 A HN 0.510 nan 8.150 nan 0.000 0.444 157 F N -2.910 117.101 119.950 0.102 0.000 2.691 157 F HA 0.452 4.957 4.527 -0.038 0.000 0.334 157 F C 1.033 176.828 175.800 -0.007 0.000 1.107 157 F CA -0.814 57.292 58.000 0.177 0.000 0.991 157 F CB 1.029 40.123 39.000 0.157 0.000 1.400 157 F HN -0.155 nan 8.300 nan 0.000 0.503 158 L N 0.040 121.373 121.223 0.183 0.000 2.131 158 L HA -0.128 4.190 4.340 -0.037 0.000 0.210 158 L C 1.733 178.628 176.870 0.041 0.000 1.092 158 L CA 1.947 56.753 54.840 -0.055 0.000 0.759 158 L CB -0.703 41.217 42.059 -0.233 0.000 0.903 158 L HN 0.847 nan 8.230 nan 0.000 0.435 159 T N -4.569 110.030 114.554 0.075 0.000 3.040 159 T HA 0.533 4.861 4.350 -0.037 0.000 0.266 159 T C 0.489 175.177 174.700 -0.021 0.000 1.005 159 T CA 0.167 62.295 62.100 0.046 0.000 0.906 159 T CB 1.009 69.914 68.868 0.062 0.000 1.082 159 T HN 0.387 nan 8.240 nan 0.000 0.531 160 G N 2.043 110.834 108.800 -0.014 0.000 2.367 160 G HA2 0.325 4.262 3.960 -0.037 0.000 0.272 160 G HA3 0.325 4.262 3.960 -0.037 0.000 0.272 160 G C -2.524 172.388 174.900 0.020 0.000 1.271 160 G CA -0.181 44.886 45.100 -0.055 0.000 0.893 160 G HN -0.149 nan 8.290 nan 0.000 0.485 161 P HA 0.090 nan 4.420 nan 0.000 0.233 161 P C 0.221 177.669 177.300 0.247 0.000 1.167 161 P CA 1.336 64.511 63.100 0.125 0.000 0.770 161 P CB -0.164 31.587 31.700 0.085 0.000 0.837 162 H N -2.592 116.518 119.070 0.067 0.000 2.797 162 H HA 0.526 5.059 4.556 -0.038 0.000 0.372 162 H C -0.178 174.709 175.328 -0.736 0.000 1.168 162 H CA -1.459 54.387 56.048 -0.338 0.000 1.163 162 H CB 0.383 29.932 29.762 -0.356 0.000 1.778 162 H HN -0.240 nan 8.280 nan 0.000 0.551 163 I N 2.047 121.845 120.570 -1.286 0.000 2.813 163 I HA 0.159 4.307 4.170 -0.037 0.000 0.287 163 I C -0.050 175.989 176.117 -0.129 0.000 1.196 163 I CA 0.752 61.486 61.300 -0.943 0.000 1.421 163 I CB 0.309 37.774 38.000 -0.891 0.000 1.365 163 I HN 0.974 nan 8.210 nan 0.000 0.591 164 S N 5.610 121.393 115.700 0.139 0.000 2.794 164 S HA 0.395 4.842 4.470 -0.037 0.000 0.299 164 S C 0.615 175.585 174.600 0.617 0.000 1.179 164 S CA -0.953 57.495 58.200 0.413 0.000 0.838 164 S CB 1.149 64.546 63.200 0.329 0.000 1.206 164 S HN 0.621 nan 8.310 nan 0.000 0.523 165 L N 0.689 122.275 121.223 0.604 0.000 2.129 165 L HA -0.107 4.211 4.340 -0.037 0.000 0.212 165 L C 3.003 180.053 176.870 0.300 0.000 1.087 165 L CA 1.725 56.787 54.840 0.370 0.000 0.757 165 L CB -1.007 41.146 42.059 0.157 0.000 0.896 165 L HN 0.918 nan 8.230 nan 0.000 0.434 166 A N 0.404 123.403 122.820 0.299 0.000 1.883 166 A HA -0.265 4.033 4.320 -0.037 0.000 0.217 166 A C 1.828 179.467 177.584 0.093 0.000 1.186 166 A CA 2.274 54.438 52.037 0.211 0.000 0.624 166 A CB -0.655 18.411 19.000 0.110 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.444 167 D N -0.683 119.869 120.400 0.254 0.000 2.144 167 D HA -0.100 4.518 4.640 -0.037 0.000 0.200 167 D C 1.732 178.286 176.300 0.423 0.000 0.978 167 D CA 1.002 55.279 54.000 0.461 0.000 0.833 167 D CB -0.149 40.999 40.800 0.581 0.000 0.961 167 D HN 0.319 nan 8.370 nan 0.000 0.470 168 L N 0.357 121.812 121.223 0.387 0.000 2.046 168 L HA -0.122 4.196 4.340 -0.037 0.000 0.208 168 L C 2.049 179.083 176.870 0.274 0.000 1.077 168 L CA 1.289 56.331 54.840 0.336 0.000 0.747 168 L CB -0.270 41.968 42.059 0.298 0.000 0.896 168 L HN -0.028 nan 8.230 nan 0.000 0.432 169 V N -0.412 119.655 119.914 0.255 0.000 2.358 169 V HA -0.255 3.843 4.120 -0.037 0.000 0.246 169 V C 2.686 178.965 176.094 0.309 0.000 1.047 169 V CA 1.570 64.014 62.300 0.239 0.000 1.035 169 V CB -1.158 30.808 31.823 0.238 0.000 0.658 169 V HN 0.567 nan 8.190 nan 0.000 0.452 170 A N -0.309 122.735 122.820 0.374 0.000 1.898 170 A HA -0.162 4.136 4.320 -0.037 0.000 0.216 170 A C 2.139 180.020 177.584 0.495 0.000 1.181 170 A CA 1.828 54.121 52.037 0.426 0.000 0.620 170 A CB -0.526 18.642 19.000 0.280 0.000 0.819 170 A HN 0.425 nan 8.150 nan 0.000 0.442 171 I N 0.724 121.593 120.570 0.498 0.000 2.315 171 I HA -0.181 3.967 4.170 -0.037 0.000 0.248 171 I C 2.629 178.981 176.117 0.391 0.000 1.117 171 I CA 2.336 63.884 61.300 0.414 0.000 1.404 171 I CB -0.396 37.734 38.000 0.217 0.000 1.071 171 I HN 0.505 nan 8.210 nan 0.000 0.419 172 T N -2.856 111.904 114.554 0.344 0.000 2.904 172 T HA -0.110 4.218 4.350 -0.037 0.000 0.267 172 T C 1.756 176.603 174.700 0.246 0.000 1.059 172 T CA 1.229 63.521 62.100 0.320 0.000 1.137 172 T CB -0.519 68.469 68.868 0.199 0.000 0.879 172 T HN 0.429 nan 8.240 nan 0.000 0.467 173 E N 1.157 121.487 120.200 0.216 0.000 2.051 173 E HA 0.016 4.344 4.350 -0.037 0.000 0.192 173 E C 2.187 178.912 176.600 0.209 0.000 0.991 173 E CA 1.051 57.545 56.400 0.156 0.000 0.799 173 E CB -0.317 29.477 29.700 0.157 0.000 0.748 173 E HN 0.445 nan 8.360 nan 0.000 0.449 174 L N 0.399 121.785 121.223 0.271 0.000 2.191 174 L HA -0.144 4.173 4.340 -0.037 0.000 0.212 174 L C 2.259 179.281 176.870 0.254 0.000 1.103 174 L CA 0.498 55.482 54.840 0.240 0.000 0.769 174 L CB -0.303 41.944 42.059 0.312 0.000 0.908 174 L HN 0.273 nan 8.230 nan 0.000 0.438 175 M N -1.478 118.299 119.600 0.295 0.000 2.562 175 M HA -0.116 4.342 4.480 -0.037 0.000 0.257 175 M C 1.913 178.359 176.300 0.243 0.000 1.099 175 M CA 1.182 56.634 55.300 0.253 0.000 1.099 175 M CB -1.086 31.613 32.600 0.165 0.000 1.427 175 M HN 0.207 nan 8.290 nan 0.000 0.489 176 H N 1.363 120.503 119.070 0.117 0.000 2.270 176 H HA -0.057 4.477 4.556 -0.036 0.000 0.299 176 H C -0.682 174.670 175.328 0.041 0.000 1.077 176 H CA 2.224 58.312 56.048 0.068 0.000 1.294 176 H CB -1.270 28.537 29.762 0.073 0.000 1.371 176 H HN 0.158 nan 8.280 nan 0.000 0.491 177 P HA -0.089 nan 4.420 nan 0.000 0.223 177 P C 1.555 178.880 177.300 0.043 0.000 1.151 177 P CA 0.793 63.931 63.100 0.063 0.000 0.787 177 P CB 0.140 31.879 31.700 0.065 0.000 0.788 178 V N 0.997 120.960 119.914 0.081 0.000 2.295 178 V HA -0.168 3.929 4.120 -0.037 0.000 0.246 178 V C 2.824 178.939 176.094 0.035 0.000 1.049 178 V CA 2.574 64.931 62.300 0.095 0.000 1.024 178 V CB -1.912 30.024 31.823 0.188 0.000 0.648 178 V HN 0.167 nan 8.190 nan 0.000 0.447 179 G N -0.715 108.086 108.800 0.003 0.000 2.470 179 G HA2 -0.119 3.819 3.960 -0.037 0.000 0.220 179 G HA3 -0.119 3.819 3.960 -0.037 0.000 0.220 179 G C 1.474 176.298 174.900 -0.126 0.000 1.121 179 G CA 0.863 45.917 45.100 -0.077 0.000 0.766 179 G HN 0.638 nan 8.290 nan 0.000 0.553 180 A N -0.515 122.243 122.820 -0.103 0.000 2.251 180 A HA 0.487 4.785 4.320 -0.037 0.000 0.209 180 A C 1.913 179.467 177.584 -0.051 0.000 1.187 180 A CA 1.215 53.191 52.037 -0.103 0.000 0.823 180 A CB -0.280 18.667 19.000 -0.088 0.000 0.846 180 A HN 1.529 nan 8.150 nan 0.000 0.486 181 G N -1.675 107.108 108.800 -0.028 0.000 2.132 181 G HA2 -0.236 3.701 3.960 -0.037 0.000 0.228 181 G HA3 -0.236 3.701 3.960 -0.037 0.000 0.228 181 G C 0.124 175.031 174.900 0.011 0.000 1.000 181 G CA -0.054 45.041 45.100 -0.007 0.000 0.693 181 G HN 0.599 nan 8.290 nan 0.000 0.515 182 C N 1.231 120.542 119.300 0.018 0.000 2.539 182 C HA 0.509 4.947 4.460 -0.037 0.000 0.392 182 C C 0.912 175.920 174.990 0.030 0.000 1.269 182 C CA -0.664 58.367 59.018 0.023 0.000 2.250 182 C CB 1.342 29.095 27.740 0.022 0.000 2.584 182 C HN 0.519 nan 8.230 nan 0.000 0.589 183 Q N 2.288 122.105 119.800 0.028 0.000 3.181 183 Q HA 0.089 4.406 4.340 -0.037 0.000 0.293 183 Q C 1.122 177.130 176.000 0.013 0.000 1.406 183 Q CA 0.043 55.869 55.803 0.039 0.000 1.026 183 Q CB 0.062 28.823 28.738 0.038 0.000 1.630 183 Q HN 0.720 nan 8.270 nan 0.000 0.553 184 V N -0.205 119.692 119.914 -0.027 0.000 2.270 184 V HA -0.226 3.872 4.120 -0.037 0.000 0.245 184 V C 1.384 177.312 176.094 -0.277 0.000 1.043 184 V CA 1.805 63.979 62.300 -0.210 0.000 1.014 184 V CB -0.431 31.151 31.823 -0.401 0.000 0.645 184 V HN 0.497 nan 8.190 nan 0.000 0.447 185 F N -0.905 119.090 119.950 0.075 0.000 2.789 185 F HA 0.170 4.674 4.527 -0.038 0.000 0.300 185 F C 1.145 176.975 175.800 0.051 0.000 1.132 185 F CA -0.013 58.030 58.000 0.072 0.000 1.404 185 F CB 0.056 39.094 39.000 0.064 0.000 1.114 185 F HN 0.089 nan 8.300 nan 0.000 0.584 186 E N 0.721 121.015 120.200 0.157 0.000 2.257 186 E HA 0.221 4.548 4.350 -0.037 0.000 0.278 186 E C 1.224 177.867 176.600 0.072 0.000 1.049 186 E CA 0.600 57.061 56.400 0.103 0.000 0.876 186 E CB 0.831 30.577 29.700 0.076 0.000 1.035 186 E HN 0.401 nan 8.360 nan 0.000 0.419 187 G N 4.244 113.085 108.800 0.067 0.000 2.184 187 G HA2 -0.350 3.588 3.960 -0.037 0.000 0.264 187 G HA3 -0.350 3.588 3.960 -0.037 0.000 0.264 187 G C 0.421 175.353 174.900 0.053 0.000 0.975 187 G CA 0.160 45.290 45.100 0.050 0.000 0.642 187 G HN 0.477 nan 8.290 nan 0.000 0.536 188 R N 0.418 120.964 120.500 0.077 0.000 2.724 188 R HA 0.271 4.589 4.340 -0.037 0.000 0.284 188 R C -1.549 174.823 176.300 0.120 0.000 1.481 188 R CA -1.340 54.810 56.100 0.084 0.000 1.652 188 R CB 1.423 31.765 30.300 0.071 0.000 1.175 188 R HN 0.188 nan 8.270 nan 0.000 0.613 189 P HA -0.169 nan 4.420 nan 0.000 0.218 189 P C 0.644 177.998 177.300 0.089 0.000 1.149 189 P CA 1.127 64.275 63.100 0.081 0.000 0.817 189 P CB 0.403 32.131 31.700 0.046 0.000 0.785 190 K N -0.321 120.126 120.400 0.079 0.000 2.057 190 K HA -0.054 4.244 4.320 -0.037 0.000 0.207 190 K C 2.290 178.984 176.600 0.156 0.000 1.049 190 K CA 1.092 57.423 56.287 0.074 0.000 0.931 190 K CB -0.519 31.997 32.500 0.027 0.000 0.714 190 K HN 0.170 nan 8.250 nan 0.000 0.440 191 L N 0.123 121.480 121.223 0.223 0.000 2.109 191 L HA -0.123 4.194 4.340 -0.037 0.000 0.207 191 L C 2.541 179.760 176.870 0.582 0.000 1.086 191 L CA 0.867 55.983 54.840 0.459 0.000 0.760 191 L CB -0.495 41.807 42.059 0.406 0.000 0.910 191 L HN 0.199 nan 8.230 nan 0.000 0.437 192 A N 0.358 123.416 122.820 0.397 0.000 1.902 192 A HA -0.218 4.079 4.320 -0.037 0.000 0.217 192 A C 2.436 180.012 177.584 -0.013 0.000 1.181 192 A CA 2.297 54.427 52.037 0.154 0.000 0.623 192 A CB -0.938 18.143 19.000 0.134 0.000 0.818 192 A HN 0.516 nan 8.150 nan 0.000 0.443 193 T N -4.432 110.145 114.554 0.039 0.000 2.904 193 T HA -0.201 4.126 4.350 -0.037 0.000 0.267 193 T C 1.645 176.317 174.700 -0.046 0.000 1.059 193 T CA 1.423 63.506 62.100 -0.028 0.000 1.137 193 T CB -0.509 68.349 68.868 -0.017 0.000 0.879 193 T HN 0.650 nan 8.240 nan 0.000 0.467 194 W N 2.637 123.855 121.300 -0.137 0.000 2.358 194 W HA 0.011 4.648 4.660 -0.038 0.000 0.303 194 W C 2.608 179.032 176.519 -0.158 0.000 1.208 194 W CA 1.124 58.358 57.345 -0.185 0.000 1.274 194 W CB -0.338 29.062 29.460 -0.100 0.000 1.138 194 W HN 0.144 nan 8.180 nan 0.000 0.515 195 R N 0.089 120.341 120.500 -0.413 0.000 2.103 195 R HA -0.245 4.073 4.340 -0.037 0.000 0.242 195 R C 2.179 178.096 176.300 -0.637 0.000 1.142 195 R CA 2.076 57.735 56.100 -0.735 0.000 0.960 195 R CB -0.574 29.209 30.300 -0.860 0.000 0.858 195 R HN 0.190 nan 8.270 nan 0.000 0.439 196 Q N 0.314 119.849 119.800 -0.442 0.000 2.124 196 Q HA -0.128 4.190 4.340 -0.037 0.000 0.202 196 Q C 2.132 177.956 176.000 -0.293 0.000 0.977 196 Q CA 1.439 57.034 55.803 -0.347 0.000 0.850 196 Q CB -0.193 28.403 28.738 -0.236 0.000 0.901 196 Q HN 0.446 nan 8.270 nan 0.000 0.429 197 R N -0.312 120.012 120.500 -0.293 0.000 2.073 197 R HA -0.030 4.288 4.340 -0.037 0.000 0.229 197 R C 2.392 178.665 176.300 -0.044 0.000 1.120 197 R CA 1.034 57.017 56.100 -0.195 0.000 0.967 197 R CB -0.225 29.832 30.300 -0.404 0.000 0.862 197 R HN 0.054 nan 8.270 nan 0.000 0.436 198 V N 1.434 121.225 119.914 -0.204 0.000 2.307 198 V HA -0.212 3.885 4.120 -0.037 0.000 0.245 198 V C 2.081 178.068 176.094 -0.179 0.000 1.045 198 V CA 1.746 63.977 62.300 -0.114 0.000 1.024 198 V CB -0.419 31.158 31.823 -0.410 0.000 0.651 198 V HN 0.334 nan 8.190 nan 0.000 0.449 199 E N 0.320 120.254 120.200 -0.443 0.000 2.077 199 E HA -0.222 4.106 4.350 -0.037 0.000 0.193 199 E C 2.339 178.828 176.600 -0.186 0.000 0.989 199 E CA 1.378 57.479 56.400 -0.499 0.000 0.800 199 E CB -0.316 28.940 29.700 -0.740 0.000 0.746 199 E HN 0.596 nan 8.360 nan 0.000 0.452 200 A N 1.462 124.194 122.820 -0.147 0.000 1.902 200 A HA -0.105 4.192 4.320 -0.037 0.000 0.217 200 A C 2.370 179.950 177.584 -0.007 0.000 1.181 200 A CA 1.726 53.726 52.037 -0.063 0.000 0.623 200 A CB -0.506 18.457 19.000 -0.060 0.000 0.818 200 A HN 0.292 nan 8.150 nan 0.000 0.443 201 A N -0.961 121.871 122.820 0.020 0.000 1.929 201 A HA 0.085 4.382 4.320 -0.037 0.000 0.216 201 A C 2.203 179.847 177.584 0.100 0.000 1.176 201 A CA 1.587 53.638 52.037 0.024 0.000 0.628 201 A CB -0.724 18.265 19.000 -0.018 0.000 0.816 201 A HN 0.351 nan 8.150 nan 0.000 0.444 202 V N -0.860 119.146 119.914 0.154 0.000 2.548 202 V HA 0.254 4.351 4.120 -0.037 0.000 0.249 202 V C 1.275 177.477 176.094 0.181 0.000 1.055 202 V CA 1.381 63.829 62.300 0.246 0.000 1.065 202 V CB -0.902 31.116 31.823 0.325 0.000 0.681 202 V HN 1.263 nan 8.190 nan 0.000 0.462 203 G N 0.180 109.051 108.800 0.118 0.000 3.355 203 G HA2 -0.105 3.833 3.960 -0.037 0.000 0.686 203 G HA3 -0.105 3.833 3.960 -0.037 0.000 0.686 203 G C -0.125 174.847 174.900 0.119 0.000 1.097 203 G CA -0.049 45.106 45.100 0.093 0.000 0.881 203 G HN 0.264 nan 8.290 nan 0.000 0.550 204 E N 0.984 121.225 120.200 0.069 0.000 2.118 204 E HA -0.067 4.261 4.350 -0.037 0.000 0.195 204 E C 2.025 178.712 176.600 0.144 0.000 0.992 204 E CA 1.776 58.225 56.400 0.081 0.000 0.804 204 E CB 0.075 29.785 29.700 0.015 0.000 0.741 204 E HN 0.613 nan 8.360 nan 0.000 0.458 205 D N -0.130 120.335 120.400 0.109 0.000 2.117 205 D HA -0.135 4.482 4.640 -0.037 0.000 0.197 205 D C 1.911 178.296 176.300 0.142 0.000 0.987 205 D CA 0.613 54.677 54.000 0.106 0.000 0.829 205 D CB -0.256 40.586 40.800 0.071 0.000 0.961 205 D HN 0.100 nan 8.370 nan 0.000 0.460 206 L N -0.085 121.232 121.223 0.157 0.000 2.027 206 L HA -0.067 4.251 4.340 -0.037 0.000 0.206 206 L C 2.124 179.142 176.870 0.247 0.000 1.074 206 L CA 1.355 56.301 54.840 0.177 0.000 0.745 206 L CB -0.859 41.284 42.059 0.141 0.000 0.898 206 L HN -0.071 nan 8.230 nan 0.000 0.433 207 F N 0.395 120.434 119.950 0.148 0.000 2.091 207 F HA -0.329 4.176 4.527 -0.036 0.000 0.299 207 F C 2.534 178.496 175.800 0.270 0.000 1.103 207 F CA 2.285 60.411 58.000 0.210 0.000 1.228 207 F CB -0.261 38.801 39.000 0.104 0.000 0.984 207 F HN 0.240 nan 8.300 nan 0.000 0.477 208 Q N -0.356 119.645 119.800 0.335 0.000 2.084 208 Q HA -0.252 4.066 4.340 -0.037 0.000 0.202 208 Q C 2.264 178.334 176.000 0.116 0.000 0.978 208 Q CA 1.818 57.748 55.803 0.212 0.000 0.844 208 Q CB -0.377 28.462 28.738 0.170 0.000 0.898 208 Q HN 0.601 nan 8.270 nan 0.000 0.426 209 E N 0.412 120.681 120.200 0.115 0.000 2.051 209 E HA -0.216 4.111 4.350 -0.037 0.000 0.192 209 E C 1.843 178.440 176.600 -0.005 0.000 0.991 209 E CA 1.077 57.526 56.400 0.080 0.000 0.799 209 E CB -0.093 29.696 29.700 0.148 0.000 0.748 209 E HN 0.351 nan 8.360 nan 0.000 0.449 210 A N -0.012 122.802 122.820 -0.010 0.000 2.015 210 A HA -0.145 4.153 4.320 -0.037 0.000 0.219 210 A C 1.263 178.551 177.584 -0.492 0.000 1.163 210 A CA 1.528 53.414 52.037 -0.251 0.000 0.646 210 A CB -0.574 18.327 19.000 -0.165 0.000 0.806 210 A HN 0.370 nan 8.150 nan 0.000 0.448 211 H N -0.923 118.027 119.070 -0.201 0.000 2.520 211 H HA 0.232 4.765 4.556 -0.038 0.000 0.284 211 H C 1.491 176.748 175.328 -0.118 0.000 1.037 211 H CA 0.133 56.069 56.048 -0.187 0.000 1.168 211 H CB 0.276 29.877 29.762 -0.269 0.000 1.497 211 H HN 0.600 nan 8.280 nan 0.000 0.547 212 E N 0.195 120.369 120.200 -0.045 0.000 2.118 212 E HA -0.141 4.187 4.350 -0.037 0.000 0.195 212 E C 1.602 178.163 176.600 -0.065 0.000 0.992 212 E CA 1.330 57.706 56.400 -0.040 0.000 0.804 212 E CB 0.231 29.906 29.700 -0.042 0.000 0.741 212 E HN 0.276 nan 8.360 nan 0.000 0.458 213 V N 0.850 120.714 119.914 -0.082 0.000 2.346 213 V HA -0.184 3.913 4.120 -0.037 0.000 0.244 213 V C 2.210 178.233 176.094 -0.119 0.000 1.037 213 V CA 1.076 63.339 62.300 -0.062 0.000 1.029 213 V CB -0.247 31.564 31.823 -0.020 0.000 0.663 213 V HN 0.225 nan 8.190 nan 0.000 0.454 214 I N -0.023 120.491 120.570 -0.095 0.000 2.361 214 I HA -0.179 3.969 4.170 -0.037 0.000 0.251 214 I C 1.975 177.990 176.117 -0.170 0.000 1.133 214 I CA 1.627 62.852 61.300 -0.125 0.000 1.413 214 I CB -0.299 37.691 38.000 -0.016 0.000 1.073 214 I HN 0.177 nan 8.210 nan 0.000 0.424 215 L N -0.326 120.832 121.223 -0.109 0.000 2.376 215 L HA -0.107 4.211 4.340 -0.037 0.000 0.219 215 L C 1.750 178.515 176.870 -0.174 0.000 1.133 215 L CA 0.898 55.676 54.840 -0.103 0.000 0.816 215 L CB -0.489 41.548 42.059 -0.037 0.000 0.933 215 L HN 0.173 nan 8.230 nan 0.000 0.449 216 K N -0.501 119.742 120.400 -0.262 0.000 2.372 216 K HA 0.216 4.513 4.320 -0.037 0.000 0.200 216 K C 1.817 177.989 176.600 -0.713 0.000 1.022 216 K CA 0.237 56.312 56.287 -0.353 0.000 1.125 216 K CB 0.540 32.883 32.500 -0.262 0.000 0.855 216 K HN 0.117 nan 8.250 nan 0.000 0.524 217 A N 1.753 124.087 122.820 -0.811 0.000 1.969 217 A HA -0.153 4.144 4.320 -0.037 0.000 0.218 217 A C 1.725 178.876 177.584 -0.722 0.000 1.169 217 A CA 1.276 52.590 52.037 -1.204 0.000 0.635 217 A CB -0.129 18.458 19.000 -0.688 0.000 0.810 217 A HN 0.177 nan 8.150 nan 0.000 0.445 218 K N -0.307 119.842 120.400 -0.418 0.000 2.360 218 K HA -0.096 4.201 4.320 -0.037 0.000 0.201 218 K C 0.174 176.670 176.600 -0.174 0.000 1.046 218 K CA 1.193 57.342 56.287 -0.229 0.000 0.945 218 K CB -0.012 32.395 32.500 -0.156 0.000 0.750 218 K HN 0.386 nan 8.250 nan 0.000 0.464 219 D N -0.403 119.850 120.400 -0.245 0.000 2.395 219 D HA 0.066 4.683 4.640 -0.037 0.000 0.213 219 D C -0.145 176.143 176.300 -0.020 0.000 1.110 219 D CA -0.046 53.881 54.000 -0.121 0.000 0.835 219 D CB 0.098 40.827 40.800 -0.118 0.000 0.965 219 D HN 0.045 nan 8.370 nan 0.000 0.505 220 F N 2.108 122.034 119.950 -0.040 0.000 2.578 220 F HA 0.122 4.623 4.527 -0.042 0.000 0.376 220 F C -1.477 174.369 175.800 0.077 0.000 1.085 220 F CA -1.803 56.187 58.000 -0.016 0.000 1.260 220 F CB 0.279 39.223 39.000 -0.095 0.000 1.095 220 F HN -0.265 nan 8.300 nan 0.000 0.573 221 P HA 0.104 nan 4.420 nan 0.000 0.268 221 P C -2.471 174.986 177.300 0.263 0.000 1.204 221 P CA -0.978 62.244 63.100 0.204 0.000 0.768 221 P CB 0.026 31.811 31.700 0.141 0.000 0.842 222 P HA 0.059 nan 4.420 nan 0.000 0.267 222 P C -0.340 176.917 177.300 -0.072 0.000 1.200 222 P CA 0.113 63.239 63.100 0.044 0.000 0.772 222 P CB 0.316 32.016 31.700 -0.000 0.000 0.855 223 A N 2.513 125.082 122.820 -0.418 0.000 2.462 223 A HA 0.251 4.549 4.320 -0.037 0.000 0.243 223 A C 0.377 177.857 177.584 -0.174 0.000 1.076 223 A CA -0.276 51.543 52.037 -0.363 0.000 0.773 223 A CB -0.413 18.153 19.000 -0.723 0.000 1.010 223 A HN 0.663 nan 8.150 nan 0.000 0.493 224 D N 1.783 122.133 120.400 -0.083 0.000 2.371 224 D HA 0.292 4.909 4.640 -0.037 0.000 0.242 224 D C -2.193 174.074 176.300 -0.056 0.000 1.218 224 D CA -1.488 52.482 54.000 -0.049 0.000 0.945 224 D CB -0.117 40.671 40.800 -0.020 0.000 1.137 224 D HN 0.164 nan 8.370 nan 0.000 0.464 225 P HA -0.094 nan 4.420 nan 0.000 0.222 225 P C 1.190 178.476 177.300 -0.023 0.000 1.147 225 P CA 1.725 64.807 63.100 -0.030 0.000 0.790 225 P CB -0.108 31.581 31.700 -0.018 0.000 0.780 226 T N -3.008 111.535 114.554 -0.018 0.000 2.851 226 T HA -0.059 4.269 4.350 -0.037 0.000 0.262 226 T C 1.798 176.492 174.700 -0.010 0.000 1.043 226 T CA 0.756 62.849 62.100 -0.011 0.000 1.140 226 T CB -0.973 67.891 68.868 -0.007 0.000 0.872 226 T HN -0.136 nan 8.240 nan 0.000 0.446 227 I N 2.203 122.766 120.570 -0.012 0.000 2.179 227 I HA -0.079 4.068 4.170 -0.037 0.000 0.242 227 I C 2.615 178.729 176.117 -0.004 0.000 1.088 227 I CA 1.451 62.752 61.300 0.003 0.000 1.357 227 I CB -1.107 36.903 38.000 0.017 0.000 1.051 227 I HN 0.362 nan 8.210 nan 0.000 0.409 228 K N 0.549 120.920 120.400 -0.049 0.000 2.044 228 K HA -0.260 4.038 4.320 -0.037 0.000 0.210 228 K C 2.245 178.848 176.600 0.004 0.000 1.049 228 K CA 1.635 57.893 56.287 -0.049 0.000 0.927 228 K CB -0.167 32.287 32.500 -0.077 0.000 0.713 228 K HN 0.191 nan 8.250 nan 0.000 0.443 229 Q N 1.047 120.847 119.800 -0.000 0.000 2.124 229 Q HA -0.199 4.119 4.340 -0.037 0.000 0.202 229 Q C 1.867 177.874 176.000 0.011 0.000 0.977 229 Q CA 1.712 57.519 55.803 0.008 0.000 0.850 229 Q CB 0.031 28.769 28.738 0.000 0.000 0.901 229 Q HN 0.314 nan 8.270 nan 0.000 0.429 230 K N -0.347 120.058 120.400 0.008 0.000 2.103 230 K HA -0.002 4.295 4.320 -0.037 0.000 0.204 230 K C 2.170 178.778 176.600 0.014 0.000 1.052 230 K CA 0.581 56.869 56.287 0.002 0.000 0.945 230 K CB 0.110 32.605 32.500 -0.008 0.000 0.722 230 K HN 0.186 nan 8.250 nan 0.000 0.443 231 L N 0.038 121.288 121.223 0.046 0.000 2.307 231 L HA -0.006 4.312 4.340 -0.037 0.000 0.211 231 L C 2.337 179.247 176.870 0.067 0.000 1.099 231 L CA -0.003 54.887 54.840 0.084 0.000 0.816 231 L CB -0.185 41.978 42.059 0.173 0.000 0.952 231 L HN 0.231 nan 8.230 nan 0.000 0.455 232 M N 1.285 120.926 119.600 0.068 0.000 2.082 232 M HA -0.113 4.344 4.480 -0.037 0.000 0.258 232 M C -0.725 175.608 176.300 0.055 0.000 1.069 232 M CA 2.259 57.611 55.300 0.086 0.000 1.102 232 M CB -1.177 31.477 32.600 0.090 0.000 1.336 232 M HN -0.057 nan 8.290 nan 0.000 0.404 233 P HA -0.150 nan 4.420 nan 0.000 0.218 233 P C 1.060 178.360 177.300 0.001 0.000 1.149 233 P CA 1.300 64.410 63.100 0.017 0.000 0.817 233 P CB -0.320 31.386 31.700 0.009 0.000 0.785 234 R N -0.107 120.392 120.500 -0.001 0.000 2.081 234 R HA -0.029 4.289 4.340 -0.037 0.000 0.235 234 R C 2.343 178.591 176.300 -0.086 0.000 1.131 234 R CA 0.870 56.962 56.100 -0.013 0.000 0.960 234 R CB -1.830 28.496 30.300 0.043 0.000 0.856 234 R HN 0.178 nan 8.270 nan 0.000 0.436 235 V N 1.679 121.514 119.914 -0.132 0.000 2.358 235 V HA -0.159 3.939 4.120 -0.037 0.000 0.246 235 V C 2.446 178.432 176.094 -0.180 0.000 1.047 235 V CA 1.348 63.444 62.300 -0.339 0.000 1.035 235 V CB -0.427 31.115 31.823 -0.468 0.000 0.658 235 V HN 0.188 nan 8.190 nan 0.000 0.452 236 L N 0.034 121.250 121.223 -0.012 0.000 2.201 236 L HA -0.072 4.245 4.340 -0.037 0.000 0.212 236 L C 2.577 179.446 176.870 -0.002 0.000 1.105 236 L CA 1.228 56.098 54.840 0.049 0.000 0.775 236 L CB -0.668 41.431 42.059 0.067 0.000 0.913 236 L HN 0.358 nan 8.230 nan 0.000 0.440 237 A N -0.707 122.093 122.820 -0.033 0.000 2.016 237 A HA -0.153 4.145 4.320 -0.037 0.000 0.217 237 A C 2.183 179.729 177.584 -0.063 0.000 1.162 237 A CA 1.115 53.130 52.037 -0.037 0.000 0.662 237 A CB -0.217 18.763 19.000 -0.032 0.000 0.812 237 A HN 0.294 nan 8.150 nan 0.000 0.450 238 M N -0.402 119.129 119.600 -0.115 0.000 2.193 238 M HA 0.172 4.629 4.480 -0.037 0.000 0.265 238 M C -0.103 176.108 176.300 -0.147 0.000 1.071 238 M CA 1.308 56.510 55.300 -0.163 0.000 1.140 238 M CB 0.145 32.572 32.600 -0.287 0.000 1.369 238 M HN 0.155 nan 8.290 nan 0.000 0.423 239 I N 1.866 122.356 120.570 -0.133 0.000 2.361 239 I HA 0.272 4.420 4.170 -0.037 0.000 0.282 239 I C -0.075 176.074 176.117 0.053 0.000 1.075 239 I CA -0.071 61.208 61.300 -0.035 0.000 1.205 239 I CB -0.310 37.703 38.000 0.021 0.000 1.406 239 I HN 0.197 nan 8.210 nan 0.000 0.481 240 R N 0.000 120.522 120.500 0.037 0.000 2.786 240 R HA 0.000 4.318 4.340 -0.037 0.000 0.208 240 R CA 0.000 56.124 56.100 0.040 0.000 0.921 240 R CB 0.000 30.309 30.300 0.015 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535