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 1u5r_1_A DATA FIRST_RESID 12 DATA SEQUENCE DPDVAELFFK DDPEKLFSDL REIGHGSFGA VYFARDVRNS EVVAIKKMSY DATA SEQUENCE SGKQSNEKWQ DIIKEVRFLQ KLRHPNTIQY RGCYLREHTA WLVMEYCLGS DATA SEQUENCE ASDLLEVHKK PLQEVEIAAV THGALQGLAY LHSHNMIHRD VKAGNILLSE DATA SEQUENCE PGLVKLGDFG SASIMAPANX FVGTPYWMAP EVILAMDEGQ YDGKVDVWSL DATA SEQUENCE GITCIELAER KPPLFNMNAM SALYHIAQNE SPALQSGHWS EYFRNFVDSC DATA SEQUENCE LQKIPQDRPT SEVLLKHRFV LRERPPTVIM DLIQRTKDAV RELDNLQYRK DATA SEQUENCE MKKILFQEA 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.340 176.300 0.066 0.000 2.045 12 D CA 0.000 54.013 54.000 0.021 0.000 0.868 12 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 13 P HA -0.036 nan 4.420 nan 0.000 0.216 13 P C 0.740 178.112 177.300 0.120 0.000 1.153 13 P CA 0.830 63.979 63.100 0.081 0.000 0.848 13 P CB 0.425 32.165 31.700 0.067 0.000 0.787 14 D N -0.892 119.616 120.400 0.179 0.000 2.144 14 D HA -0.117 4.523 4.640 0.000 0.000 0.200 14 D C 2.005 178.522 176.300 0.362 0.000 0.978 14 D CA 1.211 55.356 54.000 0.243 0.000 0.833 14 D CB -0.709 40.281 40.800 0.317 0.000 0.961 14 D HN 0.098 nan 8.370 nan 0.000 0.470 15 V N -0.299 119.826 119.914 0.352 0.000 2.379 15 V HA -0.060 4.061 4.120 0.000 0.000 0.245 15 V C 2.218 178.493 176.094 0.302 0.000 1.044 15 V CA 1.818 64.319 62.300 0.335 0.000 1.036 15 V CB -0.838 31.014 31.823 0.048 0.000 0.664 15 V HN 0.100 nan 8.190 nan 0.000 0.453 16 A N 0.170 123.092 122.820 0.169 0.000 1.933 16 A HA -0.233 4.087 4.320 0.000 0.000 0.218 16 A C 2.352 179.990 177.584 0.090 0.000 1.175 16 A CA 2.072 54.176 52.037 0.112 0.000 0.628 16 A CB -0.648 18.395 19.000 0.071 0.000 0.814 16 A HN 0.783 nan 8.150 nan 0.000 0.444 17 E N -0.422 119.833 120.200 0.092 0.000 2.076 17 E HA -0.038 4.313 4.350 0.000 0.000 0.190 17 E C 1.718 178.296 176.600 -0.037 0.000 0.979 17 E CA 0.833 57.247 56.400 0.024 0.000 0.807 17 E CB -0.096 29.616 29.700 0.020 0.000 0.761 17 E HN 0.603 nan 8.360 nan 0.000 0.454 18 L N -0.120 121.102 121.223 -0.002 0.000 2.513 18 L HA 0.213 4.553 4.340 0.000 0.000 0.222 18 L C 0.115 176.698 176.870 -0.478 0.000 1.096 18 L CA -0.237 54.455 54.840 -0.247 0.000 0.857 18 L CB 0.257 42.104 42.059 -0.353 0.000 1.026 18 L HN -0.014 nan 8.230 nan 0.000 0.469 19 F N -1.358 118.502 119.950 -0.150 0.000 2.470 19 F HA 0.423 4.950 4.527 0.000 0.000 0.329 19 F C 0.176 175.826 175.800 -0.250 0.000 1.072 19 F CA -1.131 56.761 58.000 -0.180 0.000 0.989 19 F CB 0.813 39.818 39.000 0.009 0.000 1.193 19 F HN -0.319 nan 8.300 nan 0.000 0.481 20 F N 1.142 121.073 119.950 -0.031 0.000 2.380 20 F HA 0.242 4.769 4.527 0.000 0.000 0.325 20 F C 1.520 177.385 175.800 0.109 0.000 1.136 20 F CA -0.458 57.509 58.000 -0.056 0.000 1.171 20 F CB 1.204 40.032 39.000 -0.285 0.000 1.230 20 F HN 0.498 nan 8.300 nan 0.000 0.554 21 K N -0.550 120.048 120.400 0.330 0.000 2.400 21 K HA 0.100 4.420 4.320 0.000 0.000 0.194 21 K C -0.497 176.226 176.600 0.206 0.000 1.033 21 K CA 0.150 56.570 56.287 0.223 0.000 1.021 21 K CB -0.278 32.309 32.500 0.145 0.000 0.808 21 K HN 0.456 nan 8.250 nan 0.000 0.505 22 D N 2.507 123.065 120.400 0.263 0.000 2.419 22 D HA -0.069 4.571 4.640 0.000 0.000 0.236 22 D C -0.384 175.962 176.300 0.075 0.000 1.165 22 D CA 0.286 54.369 54.000 0.138 0.000 0.882 22 D CB 0.412 41.268 40.800 0.094 0.000 1.201 22 D HN 0.112 nan 8.370 nan 0.000 0.443 23 D N 0.929 121.281 120.400 -0.079 0.000 2.316 23 D HA 0.080 4.720 4.640 0.000 0.000 0.245 23 D C -1.577 174.510 176.300 -0.355 0.000 1.171 23 D CA -2.285 51.613 54.000 -0.170 0.000 0.856 23 D CB 1.218 41.931 40.800 -0.146 0.000 1.090 23 D HN 0.050 nan 8.370 nan 0.000 0.476 24 P HA -0.186 nan 4.420 nan 0.000 0.218 24 P C 1.031 177.932 177.300 -0.665 0.000 1.148 24 P CA 0.807 63.407 63.100 -0.834 0.000 0.822 24 P CB 0.527 31.271 31.700 -1.593 0.000 0.784 25 E N 0.567 120.426 120.200 -0.568 0.000 2.204 25 E HA -0.176 4.174 4.350 0.000 0.000 0.195 25 E C 1.810 178.292 176.600 -0.196 0.000 0.990 25 E CA 1.409 57.655 56.400 -0.257 0.000 0.821 25 E CB -0.403 29.211 29.700 -0.143 0.000 0.750 25 E HN 0.048 nan 8.360 nan 0.000 0.477 26 K N -0.922 119.322 120.400 -0.259 0.000 2.314 26 K HA 0.193 4.514 4.320 0.000 0.000 0.198 26 K C 1.634 178.035 176.600 -0.332 0.000 1.045 26 K CA 0.408 56.553 56.287 -0.235 0.000 0.988 26 K CB 0.205 32.580 32.500 -0.208 0.000 0.783 26 K HN 0.149 nan 8.250 nan 0.000 0.484 27 L N -0.816 120.090 121.223 -0.528 0.000 2.249 27 L HA 0.193 4.533 4.340 0.000 0.000 0.207 27 L C -0.105 176.153 176.870 -1.020 0.000 1.090 27 L CA 0.264 54.575 54.840 -0.881 0.000 0.802 27 L CB 0.133 41.369 42.059 -1.373 0.000 0.947 27 L HN -0.025 nan 8.230 nan 0.000 0.453 28 F N -0.591 119.248 119.950 -0.185 0.000 2.532 28 F HA 0.498 5.025 4.527 0.000 0.000 0.321 28 F C 0.357 176.126 175.800 -0.051 0.000 1.089 28 F CA -0.789 57.155 58.000 -0.095 0.000 0.926 28 F CB 1.900 40.893 39.000 -0.011 0.000 1.168 28 F HN -0.215 nan 8.300 nan 0.000 0.459 29 S N -0.106 115.662 115.700 0.114 0.000 2.651 29 S HA 0.558 5.028 4.470 0.000 0.000 0.279 29 S C -0.726 173.899 174.600 0.040 0.000 1.148 29 S CA -0.718 57.515 58.200 0.055 0.000 0.837 29 S CB 1.757 64.960 63.200 0.005 0.000 1.138 29 S HN 0.784 nan 8.310 nan 0.000 0.478 30 D N -0.085 120.342 120.400 0.043 0.000 2.800 30 D HA -0.123 4.517 4.640 0.000 0.000 0.232 30 D C -0.496 175.877 176.300 0.122 0.000 1.137 30 D CA 0.424 54.467 54.000 0.072 0.000 0.718 30 D CB -1.426 39.437 40.800 0.105 0.000 1.084 30 D HN 0.607 nan 8.370 nan 0.000 0.432 31 L N 0.373 121.643 121.223 0.077 0.000 2.499 31 L HA 0.186 4.526 4.340 0.000 0.000 0.273 31 L C 1.137 178.126 176.870 0.199 0.000 1.195 31 L CA 0.984 55.887 54.840 0.105 0.000 0.882 31 L CB 0.387 42.382 42.059 -0.105 0.000 1.133 31 L HN 0.107 nan 8.230 nan 0.000 0.483 32 R N 2.468 123.183 120.500 0.358 0.000 2.533 32 R HA 0.223 4.563 4.340 0.000 0.000 0.288 32 R C -0.629 175.909 176.300 0.397 0.000 1.039 32 R CA -0.789 55.455 56.100 0.239 0.000 0.909 32 R CB 2.320 32.459 30.300 -0.267 0.000 1.195 32 R HN 0.634 nan 8.270 nan 0.000 0.438 33 E N 4.207 124.551 120.200 0.239 0.000 2.417 33 E HA 0.036 4.386 4.350 0.000 0.000 0.261 33 E C 0.608 177.278 176.600 0.116 0.000 1.000 33 E CA 0.124 56.460 56.400 -0.106 0.000 0.919 33 E CB 0.543 30.106 29.700 -0.228 0.000 0.955 33 E HN 0.693 nan 8.360 nan 0.000 0.455 34 I N -0.775 119.814 120.570 0.032 0.000 4.240 34 I HA 0.473 4.643 4.170 0.000 0.000 0.331 34 I C 0.484 176.585 176.117 -0.027 0.000 1.381 34 I CA -0.474 60.867 61.300 0.069 0.000 1.136 34 I CB 0.794 38.910 38.000 0.194 0.000 1.137 34 I HN 0.545 nan 8.210 nan 0.000 0.411 35 G N 0.244 108.984 108.800 -0.099 0.000 2.451 35 G HA2 0.367 4.327 3.960 0.000 0.000 0.292 35 G HA3 0.367 4.327 3.960 0.000 0.000 0.292 35 G C -2.207 172.604 174.900 -0.148 0.000 1.427 35 G CA -0.482 44.575 45.100 -0.073 0.000 0.792 35 G HN 0.176 nan 8.290 nan 0.000 0.498 36 H N -0.648 118.385 119.070 -0.062 0.000 2.840 36 H HA 0.643 5.199 4.556 0.000 0.000 0.340 36 H C 0.336 175.657 175.328 -0.012 0.000 1.004 36 H CA 0.396 56.413 56.048 -0.050 0.000 1.288 36 H CB 1.663 31.403 29.762 -0.037 0.000 1.607 36 H HN 0.906 nan 8.280 nan 0.000 0.522 37 G N 0.476 109.362 108.800 0.144 0.000 2.736 37 G HA2 0.199 4.159 3.960 0.000 0.000 0.229 37 G HA3 0.199 4.159 3.960 0.000 0.000 0.229 37 G C 0.674 175.686 174.900 0.186 0.000 1.380 37 G CA -0.005 45.184 45.100 0.149 0.000 1.040 37 G HN 0.506 nan 8.290 nan 0.000 0.568 38 S N -1.346 114.487 115.700 0.223 0.000 2.528 38 S HA 0.155 4.625 4.470 0.000 0.000 0.219 38 S C 0.927 175.497 174.600 -0.050 0.000 0.985 38 S CA 0.434 58.689 58.200 0.091 0.000 0.914 38 S CB -0.108 63.130 63.200 0.064 0.000 0.776 38 S HN 0.295 nan 8.310 nan 0.000 0.526 39 F N 1.354 121.352 119.950 0.080 0.000 2.746 39 F HA 0.588 5.116 4.527 0.000 0.000 0.320 39 F C 1.212 177.074 175.800 0.103 0.000 1.097 39 F CA -0.156 57.902 58.000 0.097 0.000 1.195 39 F CB 0.960 40.025 39.000 0.109 0.000 1.056 39 F HN 0.438 nan 8.300 nan 0.000 0.562 40 G N -0.039 108.925 108.800 0.273 0.000 2.356 40 G HA2 0.458 4.418 3.960 0.000 0.000 0.300 40 G HA3 0.458 4.418 3.960 0.000 0.000 0.300 40 G C -1.328 173.564 174.900 -0.014 0.000 1.331 40 G CA -0.528 44.678 45.100 0.177 0.000 0.905 40 G HN 0.243 nan 8.290 nan 0.000 0.587 41 A N -1.195 121.442 122.820 -0.305 0.000 2.386 41 A HA 0.677 4.997 4.320 0.000 0.000 0.246 41 A C 0.242 177.513 177.584 -0.521 0.000 1.089 41 A CA 0.103 51.658 52.037 -0.803 0.000 0.790 41 A CB 0.666 18.951 19.000 -1.191 0.000 1.042 41 A HN 1.682 nan 8.150 nan 0.000 0.497 42 V N 0.946 120.520 119.914 -0.567 0.000 2.495 42 V HA 0.469 4.589 4.120 0.000 0.000 0.298 42 V C -1.262 174.610 176.094 -0.371 0.000 1.031 42 V CA -0.220 61.928 62.300 -0.253 0.000 0.871 42 V CB 0.970 32.737 31.823 -0.093 0.000 0.988 42 V HN 0.724 nan 8.190 nan 0.000 0.432 43 Y N 3.470 123.775 120.300 0.008 0.000 2.485 43 Y HA 0.574 5.124 4.550 0.000 0.000 0.345 43 Y C -0.206 175.797 175.900 0.172 0.000 0.998 43 Y CA -1.144 57.006 58.100 0.083 0.000 1.059 43 Y CB 1.632 40.085 38.460 -0.011 0.000 1.234 43 Y HN 0.652 nan 8.280 nan 0.000 0.461 44 F N 2.201 122.316 119.950 0.275 0.000 2.399 44 F HA 0.749 5.276 4.527 0.000 0.000 0.342 44 F C -0.295 175.546 175.800 0.068 0.000 1.106 44 F CA -0.276 57.814 58.000 0.151 0.000 1.196 44 F CB 0.342 39.466 39.000 0.207 0.000 1.163 44 F HN 0.580 nan 8.300 nan 0.000 0.547 45 A N 5.611 127.941 122.820 -0.817 0.000 2.586 45 A HA 0.742 5.062 4.320 0.000 0.000 0.290 45 A C -1.387 175.828 177.584 -0.614 0.000 1.086 45 A CA -1.157 50.558 52.037 -0.538 0.000 0.665 45 A CB 1.410 20.323 19.000 -0.146 0.000 1.279 45 A HN 0.816 nan 8.150 nan 0.000 0.423 46 R N 0.899 121.246 120.500 -0.255 0.000 2.480 46 R HA 0.393 4.733 4.340 0.000 0.000 0.306 46 R C -1.461 174.868 176.300 0.047 0.000 0.958 46 R CA -0.760 55.253 56.100 -0.144 0.000 0.861 46 R CB 1.797 32.026 30.300 -0.119 0.000 1.171 46 R HN 0.745 nan 8.270 nan 0.000 0.445 47 D N 2.998 123.440 120.400 0.070 0.000 2.339 47 D HA -0.025 4.615 4.640 0.000 0.000 0.256 47 D C 0.890 177.105 176.300 -0.141 0.000 1.214 47 D CA 0.149 54.140 54.000 -0.014 0.000 0.877 47 D CB 1.845 42.669 40.800 0.040 0.000 1.111 47 D HN 0.243 nan 8.370 nan 0.000 0.478 48 V N 5.754 125.521 119.914 -0.244 0.000 2.594 48 V HA -0.194 3.926 4.120 0.000 0.000 0.253 48 V C 2.243 178.239 176.094 -0.163 0.000 1.069 48 V CA 1.604 63.794 62.300 -0.182 0.000 1.082 48 V CB -0.243 31.460 31.823 -0.201 0.000 0.680 48 V HN 0.535 nan 8.190 nan 0.000 0.469 49 R N 1.298 121.677 120.500 -0.202 0.000 2.152 49 R HA -0.102 4.239 4.340 0.000 0.000 0.232 49 R C 1.244 177.482 176.300 -0.103 0.000 1.117 49 R CA 1.682 57.689 56.100 -0.155 0.000 0.981 49 R CB -0.173 30.020 30.300 -0.178 0.000 0.870 49 R HN 0.861 nan 8.270 nan 0.000 0.451 50 N N -3.044 115.604 118.700 -0.086 0.000 2.110 50 N HA 0.058 4.798 4.740 0.000 0.000 0.230 50 N C -0.409 175.076 175.510 -0.041 0.000 1.353 50 N CA -0.087 52.930 53.050 -0.055 0.000 0.807 50 N CB 0.931 39.393 38.487 -0.042 0.000 1.244 50 N HN -0.182 nan 8.380 nan 0.000 0.504 51 S N -0.673 114.997 115.700 -0.050 0.000 3.380 51 S HA -0.249 4.221 4.470 0.000 0.000 0.300 51 S C -0.108 174.474 174.600 -0.030 0.000 1.255 51 S CA 1.081 59.258 58.200 -0.038 0.000 0.963 51 S CB -1.430 61.755 63.200 -0.025 0.000 1.106 51 S HN 0.738 nan 8.310 nan 0.000 0.629 52 E N 0.841 121.024 120.200 -0.027 0.000 2.301 52 E HA 0.379 4.729 4.350 0.000 0.000 0.275 52 E C 0.006 176.572 176.600 -0.057 0.000 1.030 52 E CA -0.430 55.959 56.400 -0.018 0.000 0.852 52 E CB 0.925 30.628 29.700 0.005 0.000 1.060 52 E HN 0.189 nan 8.360 nan 0.000 0.401 53 V N 4.836 124.696 119.914 -0.089 0.000 2.614 53 V HA 0.176 4.296 4.120 0.000 0.000 0.291 53 V C 0.454 176.463 176.094 -0.142 0.000 1.049 53 V CA -0.101 62.039 62.300 -0.266 0.000 1.038 53 V CB 0.809 32.457 31.823 -0.293 0.000 0.980 53 V HN 0.527 nan 8.190 nan 0.000 0.481 54 V N 1.767 121.556 119.914 -0.208 0.000 3.167 54 V HA 1.053 5.173 4.120 0.000 0.000 0.310 54 V C -0.294 175.806 176.094 0.010 0.000 1.207 54 V CA -0.940 61.350 62.300 -0.018 0.000 1.059 54 V CB 1.951 33.771 31.823 -0.004 0.000 1.079 54 V HN 1.061 nan 8.190 nan 0.000 0.446 55 A N 1.324 124.221 122.820 0.129 0.000 2.342 55 A HA 0.929 5.249 4.320 0.000 0.000 0.323 55 A C -0.783 176.846 177.584 0.074 0.000 1.125 55 A CA -0.701 51.448 52.037 0.187 0.000 0.785 55 A CB 0.934 20.082 19.000 0.247 0.000 1.221 55 A HN 0.902 nan 8.150 nan 0.000 0.463 56 I N 1.683 122.298 120.570 0.075 0.000 2.447 56 I HA 0.338 4.508 4.170 0.000 0.000 0.287 56 I C -0.156 176.018 176.117 0.095 0.000 1.023 56 I CA -0.470 60.851 61.300 0.035 0.000 1.083 56 I CB 2.147 40.099 38.000 -0.080 0.000 1.245 56 I HN 0.671 nan 8.210 nan 0.000 0.434 57 K N 6.882 127.332 120.400 0.083 0.000 2.292 57 K HA 0.354 4.674 4.320 0.000 0.000 0.270 57 K C -0.615 176.013 176.600 0.047 0.000 1.062 57 K CA -0.586 55.741 56.287 0.067 0.000 0.916 57 K CB 0.738 33.277 32.500 0.065 0.000 1.166 57 K HN 0.461 nan 8.250 nan 0.000 0.458 58 K N 4.596 125.005 120.400 0.015 0.000 2.258 58 K HA 0.248 4.568 4.320 0.000 0.000 0.284 58 K C -0.385 176.267 176.600 0.086 0.000 1.051 58 K CA 0.002 56.247 56.287 -0.070 0.000 0.923 58 K CB 1.057 33.442 32.500 -0.192 0.000 1.046 58 K HN 0.476 nan 8.250 nan 0.000 0.474 59 M N 2.130 121.825 119.600 0.157 0.000 2.053 59 M HA 0.131 4.611 4.480 0.000 0.000 0.297 59 M C -0.390 176.144 176.300 0.391 0.000 0.921 59 M CA -0.477 54.984 55.300 0.268 0.000 0.918 59 M CB 1.967 34.599 32.600 0.055 0.000 1.499 59 M HN 0.409 nan 8.290 nan 0.000 0.422 60 S N 2.200 118.117 115.700 0.362 0.000 2.565 60 S HA 0.375 4.845 4.470 0.000 0.000 0.274 60 S C -0.314 174.523 174.600 0.395 0.000 1.309 60 S CA -0.308 58.056 58.200 0.273 0.000 1.043 60 S CB 0.378 63.673 63.200 0.159 0.000 0.939 60 S HN 0.643 nan 8.310 nan 0.000 0.504 61 Y N 1.945 122.428 120.300 0.306 0.000 2.698 61 Y HA 0.494 5.044 4.550 0.000 0.000 0.261 61 Y C 0.225 176.191 175.900 0.110 0.000 1.104 61 Y CA -0.812 57.454 58.100 0.276 0.000 1.145 61 Y CB -0.753 37.955 38.460 0.413 0.000 1.191 61 Y HN 0.523 nan 8.280 nan 0.000 0.564 62 S N -0.716 114.944 115.700 -0.067 0.000 2.738 62 S HA 0.938 5.408 4.470 0.000 0.000 0.284 62 S C 0.712 175.291 174.600 -0.035 0.000 1.146 62 S CA 0.013 58.117 58.200 -0.160 0.000 0.997 62 S CB 1.372 64.495 63.200 -0.128 0.000 1.081 62 S HN 1.296 nan 8.310 nan 0.000 0.553 63 G N 1.244 110.016 108.800 -0.047 0.000 2.964 63 G HA2 -0.132 3.829 3.960 0.000 0.000 0.229 63 G HA3 -0.132 3.829 3.960 0.000 0.000 0.229 63 G C 0.183 175.078 174.900 -0.009 0.000 1.395 63 G CA 0.381 45.475 45.100 -0.011 0.000 1.060 63 G HN 0.986 nan 8.290 nan 0.000 0.568 64 K N -0.396 120.009 120.400 0.009 0.000 2.567 64 K HA 0.326 4.646 4.320 0.000 0.000 0.218 64 K C 1.678 178.295 176.600 0.029 0.000 1.440 64 K CA 0.812 57.106 56.287 0.012 0.000 0.995 64 K CB 0.306 32.812 32.500 0.009 0.000 1.186 64 K HN 0.315 nan 8.250 nan 0.000 0.593 65 Q N 0.350 120.173 119.800 0.039 0.000 2.280 65 Q HA 0.083 4.424 4.340 0.000 0.000 0.202 65 Q C 1.139 177.203 176.000 0.107 0.000 0.903 65 Q CA 0.638 56.475 55.803 0.056 0.000 0.948 65 Q CB 0.575 29.333 28.738 0.034 0.000 1.058 65 Q HN 0.361 nan 8.270 nan 0.000 0.493 66 S N 1.233 116.998 115.700 0.109 0.000 2.381 66 S HA -0.331 4.139 4.470 0.000 0.000 0.230 66 S C 1.780 176.519 174.600 0.231 0.000 1.052 66 S CA 1.865 60.173 58.200 0.181 0.000 1.068 66 S CB -0.389 62.871 63.200 0.099 0.000 0.918 66 S HN 0.469 nan 8.310 nan 0.000 0.448 67 N N 1.724 120.517 118.700 0.156 0.000 2.043 67 N HA -0.194 4.546 4.740 0.000 0.000 0.193 67 N C 1.905 177.541 175.510 0.210 0.000 1.037 67 N CA 2.021 55.172 53.050 0.169 0.000 0.851 67 N CB -0.545 38.007 38.487 0.108 0.000 1.027 67 N HN 0.742 nan 8.380 nan 0.000 0.422 68 E N 0.102 120.402 120.200 0.166 0.000 2.077 68 E HA -0.212 4.138 4.350 0.000 0.000 0.193 68 E C 1.658 178.398 176.600 0.233 0.000 0.989 68 E CA 1.046 57.543 56.400 0.162 0.000 0.800 68 E CB 0.018 29.786 29.700 0.113 0.000 0.746 68 E HN 0.372 nan 8.360 nan 0.000 0.452 69 K N 0.231 120.804 120.400 0.289 0.000 2.063 69 K HA -0.189 4.131 4.320 0.000 0.000 0.208 69 K C 2.050 178.921 176.600 0.452 0.000 1.048 69 K CA 1.556 58.121 56.287 0.463 0.000 0.928 69 K CB -0.487 32.284 32.500 0.452 0.000 0.713 69 K HN 0.440 nan 8.250 nan 0.000 0.442 70 W N 2.118 123.516 121.300 0.164 0.000 2.358 70 W HA -0.219 4.441 4.660 0.000 0.000 0.303 70 W C 1.673 178.196 176.519 0.008 0.000 1.208 70 W CA 1.198 58.528 57.345 -0.026 0.000 1.274 70 W CB 0.041 29.404 29.460 -0.162 0.000 1.138 70 W HN 0.155 nan 8.180 nan 0.000 0.515 71 Q N 0.773 120.628 119.800 0.092 0.000 2.135 71 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 71 Q C 1.583 177.537 176.000 -0.077 0.000 0.981 71 Q CA 2.002 57.794 55.803 -0.019 0.000 0.856 71 Q CB -0.717 28.071 28.738 0.085 0.000 0.902 71 Q HN 0.348 nan 8.270 nan 0.000 0.425 72 D N -0.054 120.357 120.400 0.018 0.000 2.144 72 D HA -0.059 4.581 4.640 0.000 0.000 0.200 72 D C 1.960 178.142 176.300 -0.197 0.000 0.978 72 D CA 0.604 54.606 54.000 0.003 0.000 0.833 72 D CB -0.135 40.827 40.800 0.269 0.000 0.961 72 D HN 0.214 nan 8.370 nan 0.000 0.470 73 I N 0.483 120.882 120.570 -0.284 0.000 2.113 73 I HA -0.242 3.928 4.170 0.000 0.000 0.238 73 I C 2.305 178.187 176.117 -0.392 0.000 1.070 73 I CA 0.908 61.976 61.300 -0.387 0.000 1.332 73 I CB -0.212 37.584 38.000 -0.340 0.000 1.044 73 I HN -0.011 nan 8.210 nan 0.000 0.402 74 I N 0.484 120.743 120.570 -0.519 0.000 2.208 74 I HA -0.335 3.835 4.170 0.000 0.000 0.245 74 I C 2.606 178.558 176.117 -0.275 0.000 1.097 74 I CA 1.517 62.554 61.300 -0.438 0.000 1.363 74 I CB -0.388 37.318 38.000 -0.490 0.000 1.051 74 I HN 0.218 nan 8.210 nan 0.000 0.413 75 K N 0.585 120.857 120.400 -0.214 0.000 2.057 75 K HA -0.253 4.067 4.320 0.000 0.000 0.207 75 K C 2.096 178.623 176.600 -0.123 0.000 1.049 75 K CA 1.659 57.869 56.287 -0.128 0.000 0.931 75 K CB -0.042 32.404 32.500 -0.089 0.000 0.714 75 K HN 0.284 nan 8.250 nan 0.000 0.440 76 E N -0.023 120.070 120.200 -0.178 0.000 2.107 76 E HA -0.140 4.210 4.350 0.000 0.000 0.191 76 E C 1.796 178.263 176.600 -0.221 0.000 0.982 76 E CA 0.853 57.151 56.400 -0.170 0.000 0.809 76 E CB 0.231 29.808 29.700 -0.205 0.000 0.756 76 E HN 0.042 nan 8.360 nan 0.000 0.459 77 V N 1.161 120.890 119.914 -0.308 0.000 2.343 77 V HA -0.246 3.874 4.120 0.000 0.000 0.247 77 V C 2.427 178.270 176.094 -0.418 0.000 1.051 77 V CA 2.014 64.043 62.300 -0.453 0.000 1.036 77 V CB -0.498 31.051 31.823 -0.456 0.000 0.654 77 V HN 0.260 nan 8.190 nan 0.000 0.451 78 R N -1.374 118.965 120.500 -0.268 0.000 2.120 78 R HA -0.166 4.174 4.340 0.000 0.000 0.234 78 R C 2.181 178.369 176.300 -0.187 0.000 1.123 78 R CA 1.808 57.785 56.100 -0.205 0.000 0.975 78 R CB -0.365 29.854 30.300 -0.134 0.000 0.866 78 R HN 0.527 nan 8.270 nan 0.000 0.446 79 F N 0.538 120.316 119.950 -0.286 0.000 2.149 79 F HA -0.140 4.387 4.527 0.000 0.000 0.294 79 F C 1.888 177.455 175.800 -0.387 0.000 1.095 79 F CA 0.924 58.759 58.000 -0.275 0.000 1.276 79 F CB -0.013 38.861 39.000 -0.210 0.000 1.023 79 F HN -0.115 nan 8.300 nan 0.000 0.480 80 L N 0.881 121.941 121.223 -0.271 0.000 2.042 80 L HA -0.254 4.087 4.340 0.000 0.000 0.210 80 L C 2.500 179.095 176.870 -0.458 0.000 1.076 80 L CA 2.108 56.655 54.840 -0.487 0.000 0.749 80 L CB -1.753 39.810 42.059 -0.826 0.000 0.893 80 L HN 0.440 nan 8.230 nan 0.000 0.432 81 Q N -1.351 118.172 119.800 -0.463 0.000 2.488 81 Q HA -0.148 4.192 4.340 0.000 0.000 0.211 81 Q C 1.656 177.562 176.000 -0.157 0.000 0.967 81 Q CA 0.936 56.649 55.803 -0.150 0.000 0.926 81 Q CB -0.163 28.531 28.738 -0.073 0.000 0.992 81 Q HN 0.372 nan 8.270 nan 0.000 0.506 82 K N 0.434 120.667 120.400 -0.278 0.000 2.314 82 K HA 0.176 4.496 4.320 0.000 0.000 0.198 82 K C 0.206 176.663 176.600 -0.239 0.000 1.045 82 K CA 0.004 56.117 56.287 -0.291 0.000 0.988 82 K CB 0.276 32.509 32.500 -0.445 0.000 0.783 82 K HN 0.229 nan 8.250 nan 0.000 0.484 83 L N 1.936 123.022 121.223 -0.228 0.000 2.410 83 L HA 0.143 4.483 4.340 0.000 0.000 0.273 83 L C 0.249 177.096 176.870 -0.038 0.000 1.144 83 L CA 0.231 55.013 54.840 -0.097 0.000 0.863 83 L CB 0.338 42.289 42.059 -0.180 0.000 1.140 83 L HN 0.032 nan 8.230 nan 0.000 0.463 84 R N 2.374 122.866 120.500 -0.013 0.000 2.718 84 R HA 0.315 4.656 4.340 0.000 0.000 0.266 84 R C -1.314 174.813 176.300 -0.289 0.000 1.776 84 R CA -0.661 55.385 56.100 -0.091 0.000 1.567 84 R CB 0.871 31.154 30.300 -0.029 0.000 1.336 84 R HN 0.621 nan 8.270 nan 0.000 0.619 85 H N 0.649 119.441 119.070 -0.462 0.000 2.954 85 H HA 0.256 4.812 4.556 0.000 0.000 0.361 85 H C -1.910 173.251 175.328 -0.278 0.000 1.122 85 H CA -1.497 54.203 56.048 -0.580 0.000 1.217 85 H CB 2.196 31.222 29.762 -1.228 0.000 1.776 85 H HN 0.039 nan 8.280 nan 0.000 0.533 86 P HA -0.094 nan 4.420 nan 0.000 0.222 86 P C -0.185 177.103 177.300 -0.020 0.000 1.147 86 P CA 1.113 64.077 63.100 -0.227 0.000 0.790 86 P CB 0.321 31.846 31.700 -0.292 0.000 0.780 87 N N -0.325 118.515 118.700 0.232 0.000 2.295 87 N HA 0.056 4.796 4.740 0.000 0.000 0.221 87 N C -0.065 175.555 175.510 0.184 0.000 1.129 87 N CA -0.021 53.147 53.050 0.195 0.000 0.836 87 N CB 0.150 38.742 38.487 0.176 0.000 1.040 87 N HN 0.231 nan 8.380 nan 0.000 0.494 88 T N -2.638 112.028 114.554 0.186 0.000 2.887 88 T HA 0.343 4.693 4.350 0.000 0.000 0.288 88 T C -0.115 174.699 174.700 0.189 0.000 1.021 88 T CA -0.862 61.386 62.100 0.247 0.000 1.000 88 T CB 1.664 70.683 68.868 0.252 0.000 1.034 88 T HN -0.181 nan 8.240 nan 0.000 0.467 89 I N 2.487 123.217 120.570 0.267 0.000 2.668 89 I HA 0.059 4.229 4.170 0.000 0.000 0.285 89 I C 0.732 176.944 176.117 0.158 0.000 1.168 89 I CA 0.087 61.505 61.300 0.196 0.000 1.424 89 I CB 0.686 38.828 38.000 0.236 0.000 1.377 89 I HN 0.908 nan 8.210 nan 0.000 0.560 90 Q N 7.145 127.015 119.800 0.116 0.000 2.297 90 Q HA -0.029 4.311 4.340 0.000 0.000 0.267 90 Q C -1.496 174.601 176.000 0.161 0.000 1.006 90 Q CA -0.245 55.621 55.803 0.106 0.000 0.896 90 Q CB 0.577 29.354 28.738 0.066 0.000 1.186 90 Q HN 0.565 nan 8.270 nan 0.000 0.392 91 Y N 4.356 124.668 120.300 0.019 0.000 2.327 91 Y HA 0.237 4.787 4.550 0.000 0.000 0.336 91 Y C -0.100 175.828 175.900 0.046 0.000 1.035 91 Y CA -0.284 57.829 58.100 0.022 0.000 1.165 91 Y CB 0.886 39.329 38.460 -0.028 0.000 1.181 91 Y HN 0.691 nan 8.280 nan 0.000 0.494 92 R N 3.831 124.117 120.500 -0.358 0.000 2.432 92 R HA 0.398 4.738 4.340 0.000 0.000 0.260 92 R C 0.089 176.174 176.300 -0.358 0.000 0.935 92 R CA 0.285 56.228 56.100 -0.263 0.000 1.080 92 R CB 0.373 30.660 30.300 -0.022 0.000 1.155 92 R HN 0.984 nan 8.270 nan 0.000 0.531 93 G N 0.681 108.828 108.800 -1.088 0.000 2.479 93 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 93 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 93 G C -0.742 173.994 174.900 -0.273 0.000 1.295 93 G CA -0.724 43.987 45.100 -0.648 0.000 0.922 93 G HN 0.281 nan 8.290 nan 0.000 0.582 94 C N -1.289 117.866 119.300 -0.242 0.000 2.898 94 C HA 0.985 5.445 4.460 0.000 0.000 0.304 94 C C -0.695 174.234 174.990 -0.101 0.000 1.237 94 C CA -1.562 57.436 59.018 -0.034 0.000 1.529 94 C CB 0.826 28.523 27.740 -0.072 0.000 2.021 94 C HN 1.095 nan 8.230 nan 0.000 0.474 95 Y N 0.430 121.052 120.300 0.536 0.000 2.602 95 Y HA 0.845 5.395 4.550 0.000 0.000 0.342 95 Y C -0.313 175.883 175.900 0.493 0.000 1.029 95 Y CA -1.259 57.129 58.100 0.479 0.000 1.080 95 Y CB 1.249 39.835 38.460 0.212 0.000 1.284 95 Y HN 0.678 nan 8.280 nan 0.000 0.485 96 L N 1.854 123.327 121.223 0.417 0.000 2.362 96 L HA 0.724 5.064 4.340 0.000 0.000 0.271 96 L C -0.962 176.002 176.870 0.157 0.000 1.002 96 L CA -0.819 54.182 54.840 0.269 0.000 0.818 96 L CB 1.896 43.970 42.059 0.026 0.000 1.298 96 L HN 0.741 nan 8.230 nan 0.000 0.420 97 R N 3.134 123.762 120.500 0.213 0.000 2.937 97 R HA 0.193 4.533 4.340 0.000 0.000 0.273 97 R C -1.281 175.099 176.300 0.134 0.000 1.176 97 R CA -0.387 55.784 56.100 0.119 0.000 1.132 97 R CB 0.859 31.185 30.300 0.044 0.000 1.270 97 R HN 0.781 nan 8.270 nan 0.000 0.425 98 E N 4.327 124.517 120.200 -0.016 0.000 2.332 98 E HA -0.262 4.088 4.350 0.000 0.000 0.162 98 E C -0.735 175.759 176.600 -0.176 0.000 1.637 98 E CA 1.450 57.747 56.400 -0.172 0.000 0.654 98 E CB -1.246 28.407 29.700 -0.079 0.000 1.072 98 E HN 0.951 nan 8.360 nan 0.000 0.336 99 H N -2.307 116.662 119.070 -0.169 0.000 2.822 99 H HA -0.182 4.374 4.556 0.000 0.000 0.295 99 H C -0.398 174.529 175.328 -0.668 0.000 1.151 99 H CA 0.985 56.573 56.048 -0.767 0.000 1.151 99 H CB -0.975 28.442 29.762 -0.575 0.000 1.343 99 H HN 0.280 nan 8.280 nan 0.000 0.382 100 T N 0.050 114.654 114.554 0.085 0.000 2.928 100 T HA 0.655 5.006 4.350 0.000 0.000 0.296 100 T C -0.170 174.917 174.700 0.646 0.000 1.000 100 T CA -0.117 62.182 62.100 0.333 0.000 0.989 100 T CB 1.784 70.826 68.868 0.290 0.000 1.005 100 T HN 0.440 nan 8.240 nan 0.000 0.442 101 A N 2.564 125.795 122.820 0.686 0.000 2.290 101 A HA 0.676 4.997 4.320 0.000 0.000 0.310 101 A C -1.273 176.707 177.584 0.660 0.000 1.202 101 A CA -0.673 51.806 52.037 0.736 0.000 0.837 101 A CB 0.399 19.796 19.000 0.662 0.000 1.139 101 A HN 0.810 nan 8.150 nan 0.000 0.509 102 W N 3.185 124.718 121.300 0.387 0.000 2.288 102 W HA 0.494 5.154 4.660 0.000 0.000 0.325 102 W C -0.532 176.166 176.519 0.299 0.000 1.019 102 W CA -0.570 56.950 57.345 0.293 0.000 1.403 102 W CB 0.706 30.334 29.460 0.279 0.000 1.226 102 W HN 0.396 nan 8.180 nan 0.000 0.391 103 L N 4.775 126.217 121.223 0.366 0.000 2.260 103 L HA 0.434 4.774 4.340 0.000 0.000 0.289 103 L C 0.074 177.095 176.870 0.251 0.000 1.057 103 L CA -0.916 54.109 54.840 0.309 0.000 0.811 103 L CB 0.386 42.573 42.059 0.212 0.000 1.184 103 L HN -0.043 nan 8.230 nan 0.000 0.429 104 V N 4.848 124.901 119.914 0.232 0.000 2.532 104 V HA 0.534 4.654 4.120 0.000 0.000 0.295 104 V C 0.262 176.423 176.094 0.113 0.000 1.041 104 V CA -0.358 62.009 62.300 0.111 0.000 0.926 104 V CB 1.757 33.643 31.823 0.104 0.000 0.992 104 V HN 0.757 nan 8.190 nan 0.000 0.457 105 M N 2.516 122.181 119.600 0.109 0.000 2.618 105 M HA 0.457 4.937 4.480 0.000 0.000 0.281 105 M C -0.355 176.017 176.300 0.120 0.000 1.267 105 M CA -0.737 54.645 55.300 0.136 0.000 0.845 105 M CB 2.447 35.147 32.600 0.166 0.000 1.732 105 M HN 0.823 nan 8.290 nan 0.000 0.461 106 E N 0.682 120.953 120.200 0.119 0.000 2.418 106 E HA 0.044 4.395 4.350 0.000 0.000 0.261 106 E C -1.474 175.227 176.600 0.169 0.000 1.070 106 E CA -0.281 56.194 56.400 0.126 0.000 0.931 106 E CB 0.678 30.436 29.700 0.097 0.000 0.954 106 E HN 0.551 nan 8.360 nan 0.000 0.439 107 Y N 1.923 122.257 120.300 0.057 0.000 2.327 107 Y HA 0.309 4.859 4.550 0.000 0.000 0.336 107 Y C -0.995 174.955 175.900 0.084 0.000 1.035 107 Y CA -1.014 57.132 58.100 0.078 0.000 1.165 107 Y CB 0.791 39.304 38.460 0.089 0.000 1.181 107 Y HN 0.592 nan 8.280 nan 0.000 0.494 108 C N 7.287 126.273 119.300 -0.524 0.000 2.435 108 C HA 0.279 4.739 4.460 0.000 0.000 0.333 108 C C 1.640 176.140 174.990 -0.817 0.000 1.202 108 C CA -1.030 57.713 59.018 -0.457 0.000 1.830 108 C CB 0.707 28.319 27.740 -0.212 0.000 2.326 108 C HN 1.066 nan 8.230 nan 0.000 0.507 109 L N 1.213 122.153 121.223 -0.472 0.000 2.478 109 L HA 0.457 4.798 4.340 0.000 0.000 0.223 109 L C 0.604 177.345 176.870 -0.215 0.000 1.140 109 L CA 1.028 55.667 54.840 -0.335 0.000 0.842 109 L CB -0.534 41.472 42.059 -0.087 0.000 0.953 109 L HN 0.848 nan 8.230 nan 0.000 0.452 110 G N -0.133 108.553 108.800 -0.190 0.000 2.313 110 G HA2 0.324 4.284 3.960 0.000 0.000 0.296 110 G HA3 0.324 4.284 3.960 0.000 0.000 0.296 110 G C -1.388 173.455 174.900 -0.095 0.000 1.356 110 G CA -0.043 44.981 45.100 -0.126 0.000 0.833 110 G HN 0.315 nan 8.290 nan 0.000 0.552 111 S N -0.815 114.841 115.700 -0.073 0.000 2.722 111 S HA 0.729 5.199 4.470 0.000 0.000 0.292 111 S C 1.614 176.190 174.600 -0.040 0.000 1.135 111 S CA 0.614 58.778 58.200 -0.060 0.000 1.003 111 S CB 1.712 64.875 63.200 -0.062 0.000 1.067 111 S HN 2.098 nan 8.310 nan 0.000 0.546 112 A N 1.309 124.108 122.820 -0.034 0.000 1.972 112 A HA -0.017 4.303 4.320 0.000 0.000 0.219 112 A C 2.337 179.922 177.584 0.002 0.000 1.169 112 A CA 1.836 53.866 52.037 -0.012 0.000 0.635 112 A CB -1.547 17.445 19.000 -0.012 0.000 0.810 112 A HN 1.264 nan 8.150 nan 0.000 0.446 113 S N 0.214 115.907 115.700 -0.010 0.000 2.383 113 S HA -0.160 4.310 4.470 0.000 0.000 0.227 113 S C 1.358 175.956 174.600 -0.002 0.000 1.026 113 S CA 1.227 59.429 58.200 0.004 0.000 0.981 113 S CB -0.475 62.725 63.200 -0.001 0.000 0.818 113 S HN 0.515 nan 8.310 nan 0.000 0.472 114 D N 1.991 122.379 120.400 -0.021 0.000 2.182 114 D HA -0.013 4.627 4.640 0.000 0.000 0.201 114 D C 1.958 178.242 176.300 -0.027 0.000 0.986 114 D CA 0.895 54.874 54.000 -0.035 0.000 0.847 114 D CB -0.324 40.442 40.800 -0.057 0.000 0.942 114 D HN 0.402 nan 8.370 nan 0.000 0.467 115 L N 0.170 121.397 121.223 0.006 0.000 2.093 115 L HA -0.103 4.238 4.340 0.000 0.000 0.208 115 L C 2.526 179.468 176.870 0.119 0.000 1.085 115 L CA 0.574 55.456 54.840 0.069 0.000 0.755 115 L CB -0.327 41.788 42.059 0.094 0.000 0.904 115 L HN 0.038 nan 8.230 nan 0.000 0.435 116 L N -0.566 120.701 121.223 0.074 0.000 2.093 116 L HA -0.174 4.166 4.340 0.000 0.000 0.208 116 L C 2.468 179.365 176.870 0.045 0.000 1.085 116 L CA 1.164 56.048 54.840 0.074 0.000 0.755 116 L CB -0.384 41.703 42.059 0.047 0.000 0.904 116 L HN 0.275 nan 8.230 nan 0.000 0.435 117 E N -0.460 119.745 120.200 0.008 0.000 2.107 117 E HA -0.148 4.203 4.350 0.000 0.000 0.191 117 E C 2.313 178.883 176.600 -0.050 0.000 0.982 117 E CA 0.931 57.321 56.400 -0.016 0.000 0.809 117 E CB 0.065 29.752 29.700 -0.023 0.000 0.756 117 E HN 0.245 nan 8.360 nan 0.000 0.459 118 V N 1.266 121.115 119.914 -0.109 0.000 2.295 118 V HA -0.228 3.892 4.120 0.000 0.000 0.246 118 V C 1.942 177.869 176.094 -0.278 0.000 1.049 118 V CA 1.709 63.868 62.300 -0.236 0.000 1.024 118 V CB -0.455 31.134 31.823 -0.389 0.000 0.648 118 V HN 0.357 nan 8.190 nan 0.000 0.447 119 H N -0.821 118.248 119.070 -0.002 0.000 2.551 119 H HA 0.123 4.679 4.556 0.000 0.000 0.266 119 H C 1.196 176.526 175.328 0.003 0.000 0.964 119 H CA 0.304 56.353 56.048 0.003 0.000 1.180 119 H CB 0.165 29.932 29.762 0.008 0.000 1.408 119 H HN 0.203 nan 8.280 nan 0.000 0.563 120 K N 0.854 121.305 120.400 0.085 0.000 3.035 120 K HA -0.182 4.138 4.320 0.000 0.000 0.262 120 K C -0.624 176.015 176.600 0.066 0.000 1.024 120 K CA 0.573 56.891 56.287 0.051 0.000 0.748 120 K CB -1.130 31.387 32.500 0.028 0.000 1.247 120 K HN 0.428 nan 8.250 nan 0.000 0.482 121 K N -1.034 119.425 120.400 0.098 0.000 2.551 121 K HA 0.401 4.721 4.320 0.000 0.000 0.269 121 K C -2.749 173.907 176.600 0.093 0.000 0.949 121 K CA -2.187 54.149 56.287 0.082 0.000 0.849 121 K CB 2.465 35.008 32.500 0.072 0.000 1.411 121 K HN -0.278 nan 8.250 nan 0.000 0.432 122 P HA 0.139 nan 4.420 nan 0.000 0.273 122 P C -0.529 176.853 177.300 0.136 0.000 1.250 122 P CA -0.349 62.841 63.100 0.150 0.000 0.793 122 P CB 0.513 32.371 31.700 0.263 0.000 1.011 123 L N 0.451 121.752 121.223 0.129 0.000 2.468 123 L HA 0.237 4.578 4.340 0.000 0.000 0.254 123 L C 0.965 177.930 176.870 0.158 0.000 1.171 123 L CA -0.596 54.292 54.840 0.081 0.000 0.809 123 L CB -0.019 42.062 42.059 0.036 0.000 1.155 123 L HN 0.359 nan 8.230 nan 0.000 0.473 124 Q N 0.236 120.093 119.800 0.096 0.000 2.373 124 Q HA -0.023 4.317 4.340 0.000 0.000 0.255 124 Q C 0.814 176.909 176.000 0.159 0.000 0.980 124 Q CA 0.008 55.896 55.803 0.143 0.000 0.882 124 Q CB 1.097 29.868 28.738 0.055 0.000 1.249 124 Q HN 0.521 nan 8.270 nan 0.000 0.438 125 E N 1.198 121.569 120.200 0.285 0.000 2.097 125 E HA -0.246 4.104 4.350 0.000 0.000 0.196 125 E C 1.334 177.909 176.600 -0.042 0.000 1.000 125 E CA 1.588 58.076 56.400 0.146 0.000 0.804 125 E CB 0.133 30.019 29.700 0.310 0.000 0.740 125 E HN 0.560 nan 8.360 nan 0.000 0.454 126 V N 1.082 120.988 119.914 -0.013 0.000 2.490 126 V HA -0.235 3.885 4.120 0.000 0.000 0.250 126 V C 2.002 178.026 176.094 -0.116 0.000 1.061 126 V CA 2.173 64.424 62.300 -0.082 0.000 1.064 126 V CB -0.564 31.232 31.823 -0.044 0.000 0.670 126 V HN 0.292 nan 8.190 nan 0.000 0.461 127 E N 0.114 120.269 120.200 -0.075 0.000 2.072 127 E HA -0.093 4.257 4.350 0.000 0.000 0.190 127 E C 2.211 178.746 176.600 -0.108 0.000 0.982 127 E CA 1.145 57.500 56.400 -0.075 0.000 0.803 127 E CB -0.159 29.517 29.700 -0.041 0.000 0.755 127 E HN 0.543 nan 8.360 nan 0.000 0.453 128 I N 1.428 121.917 120.570 -0.135 0.000 2.226 128 I HA -0.277 3.894 4.170 0.000 0.000 0.245 128 I C 2.592 178.576 176.117 -0.221 0.000 1.100 128 I CA 0.958 62.154 61.300 -0.173 0.000 1.374 128 I CB -0.364 37.441 38.000 -0.325 0.000 1.057 128 I HN 0.084 nan 8.210 nan 0.000 0.413 129 A N 0.845 123.438 122.820 -0.377 0.000 1.908 129 A HA -0.195 4.125 4.320 0.000 0.000 0.218 129 A C 2.551 179.874 177.584 -0.434 0.000 1.181 129 A CA 2.020 53.590 52.037 -0.778 0.000 0.627 129 A CB -0.829 17.589 19.000 -0.970 0.000 0.818 129 A HN 0.445 nan 8.150 nan 0.000 0.445 130 A N -0.698 121.972 122.820 -0.250 0.000 1.873 130 A HA 0.027 4.347 4.320 0.000 0.000 0.215 130 A C 2.242 179.778 177.584 -0.080 0.000 1.186 130 A CA 1.756 53.718 52.037 -0.125 0.000 0.616 130 A CB -0.918 18.027 19.000 -0.091 0.000 0.823 130 A HN 0.389 nan 8.150 nan 0.000 0.442 131 V N -0.283 119.580 119.914 -0.085 0.000 2.307 131 V HA -0.218 3.902 4.120 0.000 0.000 0.245 131 V C 2.747 178.817 176.094 -0.039 0.000 1.045 131 V CA 2.461 64.730 62.300 -0.052 0.000 1.024 131 V CB -1.272 30.526 31.823 -0.041 0.000 0.651 131 V HN 0.598 nan 8.190 nan 0.000 0.449 132 T N -1.197 113.322 114.554 -0.058 0.000 2.684 132 T HA -0.257 4.093 4.350 0.000 0.000 0.267 132 T C 1.941 176.645 174.700 0.007 0.000 1.036 132 T CA 2.040 64.126 62.100 -0.023 0.000 1.148 132 T CB -0.396 68.435 68.868 -0.062 0.000 0.863 132 T HN 0.565 nan 8.240 nan 0.000 0.436 133 H N 1.019 119.981 119.070 -0.181 0.000 2.353 133 H HA 0.012 4.569 4.556 0.000 0.000 0.300 133 H C 2.367 177.666 175.328 -0.048 0.000 1.090 133 H CA 1.679 57.648 56.048 -0.132 0.000 1.327 133 H CB -0.889 28.766 29.762 -0.179 0.000 1.383 133 H HN 0.353 nan 8.280 nan 0.000 0.508 134 G N -0.196 108.557 108.800 -0.078 0.000 2.421 134 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 134 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 134 G C 1.974 176.844 174.900 -0.049 0.000 1.171 134 G CA 1.279 46.316 45.100 -0.105 0.000 0.775 134 G HN 0.609 nan 8.290 nan 0.000 0.543 135 A N 0.308 123.115 122.820 -0.021 0.000 1.902 135 A HA 0.050 4.371 4.320 0.000 0.000 0.217 135 A C 2.365 179.950 177.584 0.001 0.000 1.181 135 A CA 1.715 53.742 52.037 -0.016 0.000 0.623 135 A CB -0.450 18.541 19.000 -0.015 0.000 0.818 135 A HN 0.429 nan 8.150 nan 0.000 0.443 136 L N -0.210 121.043 121.223 0.050 0.000 2.017 136 L HA -0.202 4.139 4.340 0.000 0.000 0.208 136 L C 2.483 179.372 176.870 0.032 0.000 1.073 136 L CA 2.354 57.252 54.840 0.096 0.000 0.745 136 L CB -0.770 41.420 42.059 0.219 0.000 0.894 136 L HN 0.507 nan 8.230 nan 0.000 0.432 137 Q N -0.800 118.995 119.800 -0.009 0.000 2.096 137 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 137 Q C 2.086 177.993 176.000 -0.156 0.000 0.982 137 Q CA 1.508 57.291 55.803 -0.034 0.000 0.850 137 Q CB -0.608 28.109 28.738 -0.035 0.000 0.901 137 Q HN 0.712 nan 8.270 nan 0.000 0.422 138 G N 0.677 109.394 108.800 -0.138 0.000 2.440 138 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 138 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 138 G C 1.366 176.214 174.900 -0.086 0.000 1.154 138 G CA 0.605 45.601 45.100 -0.174 0.000 0.767 138 G HN 0.186 nan 8.290 nan 0.000 0.552 139 L N 0.554 121.711 121.223 -0.110 0.000 2.056 139 L HA -0.002 4.338 4.340 0.000 0.000 0.207 139 L C 3.406 180.011 176.870 -0.443 0.000 1.078 139 L CA 0.934 55.605 54.840 -0.283 0.000 0.749 139 L CB -0.423 41.494 42.059 -0.236 0.000 0.901 139 L HN 0.298 nan 8.230 nan 0.000 0.433 140 A N -0.606 122.105 122.820 -0.182 0.000 1.972 140 A HA -0.286 4.034 4.320 0.000 0.000 0.219 140 A C 2.185 179.752 177.584 -0.028 0.000 1.169 140 A CA 1.595 53.595 52.037 -0.061 0.000 0.635 140 A CB -0.825 18.200 19.000 0.041 0.000 0.810 140 A HN 0.503 nan 8.150 nan 0.000 0.446 141 Y N 0.661 120.851 120.300 -0.183 0.000 2.114 141 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 141 Y C 1.933 177.864 175.900 0.051 0.000 1.143 141 Y CA 1.915 59.950 58.100 -0.109 0.000 1.135 141 Y CB -0.499 37.724 38.460 -0.396 0.000 0.980 141 Y HN 0.207 nan 8.280 nan 0.000 0.499 142 L N -0.459 120.697 121.223 -0.111 0.000 2.012 142 L HA -0.310 4.030 4.340 0.000 0.000 0.210 142 L C 2.490 179.398 176.870 0.062 0.000 1.073 142 L CA 2.078 56.885 54.840 -0.055 0.000 0.748 142 L CB -0.975 41.188 42.059 0.173 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 H N -0.764 118.322 119.070 0.026 0.000 2.387 143 H HA -0.130 4.426 4.556 0.000 0.000 0.299 143 H C 2.527 177.824 175.328 -0.052 0.000 1.090 143 H CA 1.093 57.152 56.048 0.019 0.000 1.332 143 H CB 0.042 29.831 29.762 0.046 0.000 1.386 143 H HN 0.436 nan 8.280 nan 0.000 0.516 144 S N 0.306 115.996 115.700 -0.017 0.000 2.469 144 S HA -0.159 4.312 4.470 0.000 0.000 0.238 144 S C 1.026 175.417 174.600 -0.349 0.000 0.998 144 S CA 1.111 59.205 58.200 -0.178 0.000 0.957 144 S CB -0.287 62.765 63.200 -0.247 0.000 0.764 144 S HN 0.552 nan 8.310 nan 0.000 0.514 145 H N 0.859 119.848 119.070 -0.135 0.000 2.487 145 H HA 0.415 4.971 4.556 0.000 0.000 0.290 145 H C 0.121 175.402 175.328 -0.080 0.000 1.081 145 H CA -0.335 55.621 56.048 -0.152 0.000 1.116 145 H CB -0.190 29.397 29.762 -0.292 0.000 1.560 145 H HN 0.382 nan 8.280 nan 0.000 0.548 146 N N -0.154 118.573 118.700 0.046 0.000 2.741 146 N HA -0.187 4.553 4.740 0.000 0.000 0.251 146 N C -0.723 174.847 175.510 0.100 0.000 1.112 146 N CA 0.748 53.831 53.050 0.055 0.000 0.750 146 N CB -0.735 37.768 38.487 0.026 0.000 1.119 146 N HN 0.376 nan 8.380 nan 0.000 0.561 147 M N 0.140 119.837 119.600 0.161 0.000 2.471 147 M HA 0.569 5.049 4.480 0.000 0.000 0.309 147 M C -0.053 176.447 176.300 0.334 0.000 1.186 147 M CA -0.395 55.056 55.300 0.253 0.000 1.008 147 M CB 1.423 34.200 32.600 0.296 0.000 1.551 147 M HN -0.030 nan 8.290 nan 0.000 0.477 148 I N -0.219 120.550 120.570 0.333 0.000 2.569 148 I HA 0.183 4.353 4.170 0.000 0.000 0.290 148 I C 0.554 176.843 176.117 0.288 0.000 1.088 148 I CA -0.649 60.850 61.300 0.331 0.000 1.047 148 I CB 2.007 40.152 38.000 0.241 0.000 1.237 148 I HN 0.777 nan 8.210 nan 0.000 0.421 149 H N 6.394 125.597 119.070 0.221 0.000 2.317 149 H HA 0.098 4.654 4.556 0.000 0.000 0.304 149 H C 0.876 176.196 175.328 -0.012 0.000 1.067 149 H CA 1.988 58.083 56.048 0.079 0.000 1.352 149 H CB 0.511 30.293 29.762 0.033 0.000 1.398 149 H HN 0.640 nan 8.280 nan 0.000 0.510 150 R N -0.619 120.022 120.500 0.236 0.000 3.840 150 R HA -0.170 4.170 4.340 0.000 0.000 0.464 150 R C -0.512 175.850 176.300 0.104 0.000 0.986 150 R CA 1.170 57.340 56.100 0.116 0.000 1.305 150 R CB -1.647 28.672 30.300 0.032 0.000 1.950 150 R HN 0.330 nan 8.270 nan 0.000 0.526 151 D N 0.500 121.078 120.400 0.298 0.000 2.992 151 D HA 0.192 4.833 4.640 0.000 0.000 0.372 151 D C -0.737 175.552 176.300 -0.018 0.000 1.374 151 D CA -0.141 53.916 54.000 0.096 0.000 0.769 151 D CB 0.801 41.594 40.800 -0.012 0.000 1.215 151 D HN -0.025 nan 8.370 nan 0.000 0.473 152 V N 2.588 122.440 119.914 -0.104 0.000 2.521 152 V HA 0.331 4.452 4.120 0.000 0.000 0.286 152 V C 0.466 176.389 176.094 -0.286 0.000 1.034 152 V CA 0.367 62.493 62.300 -0.289 0.000 1.045 152 V CB 0.678 32.407 31.823 -0.157 0.000 0.974 152 V HN 0.331 nan 8.190 nan 0.000 0.480 153 K N 3.547 123.716 120.400 -0.384 0.000 2.685 153 K HA 0.611 4.931 4.320 0.000 0.000 0.290 153 K C 0.404 176.836 176.600 -0.279 0.000 1.018 153 K CA -0.240 55.710 56.287 -0.561 0.000 0.860 153 K CB 1.348 32.968 32.500 -1.467 0.000 1.498 153 K HN 0.375 nan 8.250 nan 0.000 0.390 154 A N 1.071 123.826 122.820 -0.107 0.000 1.940 154 A HA -0.079 4.241 4.320 0.000 0.000 0.219 154 A C 1.939 179.461 177.584 -0.103 0.000 1.176 154 A CA 2.253 54.259 52.037 -0.051 0.000 0.631 154 A CB -1.263 17.760 19.000 0.039 0.000 0.814 154 A HN 0.880 nan 8.150 nan 0.000 0.446 155 G N -1.063 107.640 108.800 -0.161 0.000 2.559 155 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 155 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 155 G C 0.932 175.744 174.900 -0.148 0.000 1.126 155 G CA 0.813 45.828 45.100 -0.141 0.000 0.778 155 G HN 0.515 nan 8.290 nan 0.000 0.543 156 N N -0.139 118.449 118.700 -0.187 0.000 2.204 156 N HA 0.246 4.986 4.740 0.000 0.000 0.219 156 N C -0.274 175.142 175.510 -0.156 0.000 1.151 156 N CA -0.100 52.849 53.050 -0.169 0.000 0.867 156 N CB 0.864 39.233 38.487 -0.196 0.000 1.043 156 N HN 0.225 nan 8.380 nan 0.000 0.516 157 I N 1.710 122.204 120.570 -0.128 0.000 2.355 157 I HA 0.298 4.468 4.170 0.000 0.000 0.288 157 I C -0.435 175.642 176.117 -0.067 0.000 0.999 157 I CA -0.526 60.717 61.300 -0.095 0.000 1.163 157 I CB 1.280 39.231 38.000 -0.082 0.000 1.316 157 I HN -0.295 nan 8.210 nan 0.000 0.454 158 L N 6.305 127.498 121.223 -0.051 0.000 2.334 158 L HA 0.566 4.906 4.340 0.000 0.000 0.272 158 L C -0.783 176.060 176.870 -0.046 0.000 1.020 158 L CA -1.026 53.783 54.840 -0.052 0.000 0.812 158 L CB 1.535 43.566 42.059 -0.047 0.000 1.264 158 L HN 0.294 nan 8.230 nan 0.000 0.439 159 L N 1.698 122.886 121.223 -0.060 0.000 2.322 159 L HA 0.550 4.890 4.340 0.000 0.000 0.281 159 L C 0.035 176.866 176.870 -0.065 0.000 1.014 159 L CA -0.100 54.711 54.840 -0.049 0.000 0.815 159 L CB 1.545 43.580 42.059 -0.040 0.000 1.247 159 L HN 0.782 nan 8.230 nan 0.000 0.421 160 S N 1.566 117.242 115.700 -0.040 0.000 2.568 160 S HA 0.618 5.088 4.470 0.000 0.000 0.293 160 S C -0.439 174.161 174.600 -0.001 0.000 1.089 160 S CA -0.918 57.263 58.200 -0.031 0.000 0.945 160 S CB 2.426 65.619 63.200 -0.012 0.000 1.077 160 S HN 0.503 nan 8.310 nan 0.000 0.485 161 E N 2.118 122.333 120.200 0.025 0.000 2.383 161 E HA 0.163 4.514 4.350 0.000 0.000 0.264 161 E C -1.160 175.460 176.600 0.034 0.000 1.050 161 E CA -1.579 54.844 56.400 0.039 0.000 0.896 161 E CB 0.525 30.268 29.700 0.071 0.000 0.982 161 E HN 0.598 nan 8.360 nan 0.000 0.424 162 P HA -0.061 nan 4.420 nan 0.000 0.217 162 P C 0.441 177.747 177.300 0.011 0.000 1.151 162 P CA 0.907 64.019 63.100 0.020 0.000 0.828 162 P CB 0.452 32.160 31.700 0.013 0.000 0.788 163 G N -0.648 108.154 108.800 0.003 0.000 4.340 163 G HA2 0.331 4.292 3.960 0.000 0.000 0.232 163 G HA3 0.331 4.292 3.960 0.000 0.000 0.232 163 G C -1.070 173.822 174.900 -0.014 0.000 3.572 163 G CA -0.465 44.632 45.100 -0.005 0.000 0.648 163 G HN 0.039 nan 8.290 nan 0.000 0.221 164 L N 1.002 122.216 121.223 -0.014 0.000 2.334 164 L HA 0.804 5.144 4.340 0.000 0.000 0.275 164 L C 0.415 177.273 176.870 -0.020 0.000 1.036 164 L CA -1.130 53.698 54.840 -0.021 0.000 0.807 164 L CB 2.067 44.114 42.059 -0.019 0.000 1.231 164 L HN 0.227 nan 8.230 nan 0.000 0.438 165 V N 1.596 121.496 119.914 -0.024 0.000 2.435 165 V HA 0.666 4.786 4.120 0.000 0.000 0.290 165 V C -0.635 175.455 176.094 -0.005 0.000 1.030 165 V CA -0.423 61.865 62.300 -0.021 0.000 0.881 165 V CB 1.371 33.176 31.823 -0.030 0.000 0.983 165 V HN 0.770 nan 8.190 nan 0.000 0.445 166 K N 5.678 126.080 120.400 0.003 0.000 2.422 166 K HA 0.635 4.955 4.320 0.000 0.000 0.251 166 K C -1.177 175.443 176.600 0.033 0.000 0.933 166 K CA -0.666 55.645 56.287 0.039 0.000 0.798 166 K CB 2.514 35.049 32.500 0.058 0.000 1.238 166 K HN 0.737 nan 8.250 nan 0.000 0.428 167 L N 1.953 123.220 121.223 0.073 0.000 2.331 167 L HA 0.449 4.789 4.340 0.000 0.000 0.278 167 L C 0.676 177.597 176.870 0.086 0.000 1.106 167 L CA -0.108 54.741 54.840 0.014 0.000 0.824 167 L CB 0.951 43.036 42.059 0.043 0.000 1.142 167 L HN 0.818 nan 8.230 nan 0.000 0.443 168 G N 0.483 109.241 108.800 -0.071 0.000 3.140 168 G HA2 0.397 4.357 3.960 0.000 0.000 0.271 168 G HA3 0.397 4.357 3.960 0.000 0.000 0.271 168 G C -0.942 173.796 174.900 -0.269 0.000 1.370 168 G CA -0.384 44.700 45.100 -0.026 0.000 1.014 168 G HN 0.591 nan 8.290 nan 0.000 0.541 169 D N -1.664 118.654 120.400 -0.137 0.000 3.620 169 D HA -0.175 4.465 4.640 0.000 0.000 0.237 169 D C -0.285 175.731 176.300 -0.474 0.000 1.111 169 D CA 0.306 54.196 54.000 -0.182 0.000 1.070 169 D CB -1.137 39.583 40.800 -0.133 0.000 0.891 169 D HN 0.241 nan 8.370 nan 0.000 0.412 170 F N 0.314 120.141 119.950 -0.206 0.000 2.660 170 F HA 0.363 4.890 4.527 0.000 0.000 0.297 170 F C 2.292 177.808 175.800 -0.472 0.000 1.132 170 F CA 0.121 57.850 58.000 -0.452 0.000 1.372 170 F CB 0.524 39.313 39.000 -0.351 0.000 1.003 170 F HN 0.359 nan 8.300 nan 0.000 0.524 171 G N -0.498 108.170 108.800 -0.219 0.000 2.448 171 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 171 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 171 G C 1.475 176.262 174.900 -0.188 0.000 1.127 171 G CA 0.996 45.997 45.100 -0.164 0.000 0.766 171 G HN 0.344 nan 8.290 nan 0.000 0.552 172 S N -0.019 115.523 115.700 -0.263 0.000 2.593 172 S HA 0.606 5.076 4.470 0.000 0.000 0.236 172 S C 1.012 175.453 174.600 -0.265 0.000 0.991 172 S CA -0.061 58.013 58.200 -0.211 0.000 0.963 172 S CB 0.675 63.778 63.200 -0.163 0.000 0.865 172 S HN 0.628 nan 8.310 nan 0.000 0.488 173 A N 1.874 124.426 122.820 -0.448 0.000 2.406 173 A HA 0.574 4.895 4.320 0.000 0.000 0.243 173 A C 0.470 177.890 177.584 -0.273 0.000 1.082 173 A CA -0.117 51.631 52.037 -0.482 0.000 0.786 173 A CB 0.290 18.668 19.000 -1.037 0.000 1.029 173 A HN 0.279 nan 8.150 nan 0.000 0.495 174 S N -0.116 115.555 115.700 -0.048 0.000 2.472 174 S HA 0.459 4.929 4.470 0.000 0.000 0.303 174 S C 0.764 175.513 174.600 0.248 0.000 1.099 174 S CA -0.286 57.959 58.200 0.075 0.000 1.077 174 S CB 0.547 63.798 63.200 0.085 0.000 1.031 174 S HN 0.926 nan 8.310 nan 0.000 0.487 175 I N 1.684 122.399 120.570 0.241 0.000 3.428 175 I HA 0.405 4.575 4.170 0.000 0.000 0.286 175 I C 0.117 176.301 176.117 0.112 0.000 1.287 175 I CA 0.222 61.667 61.300 0.241 0.000 1.396 175 I CB 0.023 38.109 38.000 0.143 0.000 1.062 175 I HN 0.479 nan 8.210 nan 0.000 0.471 176 M N 1.617 121.267 119.600 0.083 0.000 2.531 176 M HA 0.784 5.264 4.480 0.000 0.000 0.286 176 M C -1.845 174.462 176.300 0.012 0.000 1.232 176 M CA -0.880 54.441 55.300 0.036 0.000 0.877 176 M CB 2.224 34.829 32.600 0.008 0.000 1.726 176 M HN 0.090 nan 8.290 nan 0.000 0.463 177 A N 3.781 126.597 122.820 -0.006 0.000 2.414 177 A HA 0.982 5.302 4.320 0.000 0.000 0.306 177 A C -2.858 174.694 177.584 -0.054 0.000 1.054 177 A CA -1.231 50.782 52.037 -0.040 0.000 0.724 177 A CB 0.983 19.973 19.000 -0.018 0.000 1.267 177 A HN 0.650 nan 8.150 nan 0.000 0.418 178 P HA 0.546 nan 4.420 nan 0.000 0.274 178 P C -0.337 176.822 177.300 -0.235 0.000 1.237 178 P CA 0.026 63.030 63.100 -0.160 0.000 0.793 178 P CB 1.571 33.187 31.700 -0.140 0.000 0.977 179 A N 1.815 124.351 122.820 -0.472 0.000 2.387 179 A HA 0.760 5.080 4.320 0.000 0.000 0.303 179 A C -0.345 176.767 177.584 -0.787 0.000 1.145 179 A CA -0.510 51.226 52.037 -0.502 0.000 0.801 179 A CB 1.218 19.989 19.000 -0.381 0.000 1.342 179 A HN 0.800 nan 8.150 nan 0.000 0.440 183 V N 2.647 122.427 119.914 -0.224 0.000 3.007 183 V HA 1.123 5.243 4.120 0.000 0.000 0.311 183 V C -0.204 175.727 176.094 -0.272 0.000 1.120 183 V CA -0.151 62.001 62.300 -0.247 0.000 0.980 183 V CB 1.185 32.962 31.823 -0.076 0.000 1.033 183 V HN 1.827 nan 8.190 nan 0.000 0.429 184 G N 1.601 110.262 108.800 -0.231 0.000 2.325 184 G HA2 0.367 4.327 3.960 0.000 0.000 0.285 184 G HA3 0.367 4.327 3.960 0.000 0.000 0.285 184 G C -0.652 174.164 174.900 -0.140 0.000 1.303 184 G CA -0.173 44.834 45.100 -0.154 0.000 0.970 184 G HN 1.321 nan 8.290 nan 0.000 0.490 185 T N 2.829 117.361 114.554 -0.036 0.000 2.791 185 T HA 0.571 4.921 4.350 0.000 0.000 0.288 185 T C -1.339 173.436 174.700 0.125 0.000 0.999 185 T CA -0.643 61.479 62.100 0.036 0.000 0.952 185 T CB 2.119 71.025 68.868 0.064 0.000 0.938 185 T HN 0.295 nan 8.240 nan 0.000 0.444 186 P HA -0.264 nan 4.420 nan 0.000 0.222 186 P C 0.952 178.221 177.300 -0.053 0.000 1.147 186 P CA 1.781 64.796 63.100 -0.142 0.000 0.958 186 P CB -0.093 31.402 31.700 -0.343 0.000 0.788 187 Y N -3.178 117.186 120.300 0.106 0.000 2.384 187 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 187 Y C 2.316 178.099 175.900 -0.195 0.000 1.152 187 Y CA 0.349 58.347 58.100 -0.170 0.000 1.258 187 Y CB -0.649 37.471 38.460 -0.567 0.000 0.979 187 Y HN 0.172 nan 8.280 nan 0.000 0.549 188 W N -1.046 120.378 121.300 0.207 0.000 3.177 188 W HA 0.227 4.887 4.660 0.000 0.000 0.309 188 W C 0.095 176.759 176.519 0.241 0.000 1.224 188 W CA -0.213 57.259 57.345 0.212 0.000 1.718 188 W CB 0.046 29.582 29.460 0.128 0.000 1.078 188 W HN -0.008 nan 8.180 nan 0.000 0.618 189 M N 0.923 120.708 119.600 0.309 0.000 2.239 189 M HA 0.232 4.712 4.480 0.000 0.000 0.348 189 M C 0.725 176.955 176.300 -0.116 0.000 1.239 189 M CA 0.080 55.431 55.300 0.085 0.000 1.114 189 M CB 0.765 33.343 32.600 -0.038 0.000 1.641 189 M HN -0.239 nan 8.290 nan 0.000 0.453 190 A N 5.264 127.862 122.820 -0.371 0.000 2.386 190 A HA 0.316 4.636 4.320 0.000 0.000 0.248 190 A C -1.845 175.311 177.584 -0.713 0.000 1.082 190 A CA -1.333 50.109 52.037 -0.991 0.000 0.789 190 A CB -0.268 18.383 19.000 -0.582 0.000 1.025 190 A HN 0.618 nan 8.150 nan 0.000 0.490 191 P HA -0.202 nan 4.420 nan 0.000 0.215 191 P C 1.261 178.403 177.300 -0.263 0.000 1.153 191 P CA 1.653 64.481 63.100 -0.452 0.000 0.853 191 P CB 0.083 31.508 31.700 -0.458 0.000 0.788 192 E N -0.236 119.807 120.200 -0.262 0.000 2.409 192 E HA -0.076 4.274 4.350 0.000 0.000 0.198 192 E C 1.653 178.193 176.600 -0.101 0.000 1.024 192 E CA 1.011 57.340 56.400 -0.118 0.000 0.861 192 E CB -1.075 28.596 29.700 -0.048 0.000 0.788 192 E HN 0.125 nan 8.360 nan 0.000 0.521 193 V N 1.412 121.159 119.914 -0.278 0.000 2.446 193 V HA -0.125 3.995 4.120 0.000 0.000 0.244 193 V C 2.470 178.578 176.094 0.024 0.000 1.039 193 V CA 1.009 63.102 62.300 -0.344 0.000 1.045 193 V CB -0.347 31.140 31.823 -0.561 0.000 0.681 193 V HN 0.158 nan 8.190 nan 0.000 0.459 194 I N -0.167 120.423 120.570 0.033 0.000 2.286 194 I HA -0.199 3.971 4.170 0.000 0.000 0.248 194 I C 1.986 178.162 176.117 0.098 0.000 1.115 194 I CA 1.022 62.449 61.300 0.211 0.000 1.392 194 I CB -0.304 37.775 38.000 0.131 0.000 1.065 194 I HN 0.243 nan 8.210 nan 0.000 0.418 195 L N 0.644 121.885 121.223 0.029 0.000 2.633 195 L HA -0.055 4.285 4.340 0.000 0.000 0.235 195 L C 2.189 179.075 176.870 0.027 0.000 1.163 195 L CA 1.109 55.952 54.840 0.005 0.000 0.859 195 L CB -1.612 40.441 42.059 -0.009 0.000 0.973 195 L HN 0.201 nan 8.230 nan 0.000 0.451 196 A N -1.753 121.120 122.820 0.088 0.000 2.267 196 A HA -0.011 4.309 4.320 0.000 0.000 0.213 196 A C 2.181 179.779 177.584 0.023 0.000 1.192 196 A CA 0.140 52.243 52.037 0.111 0.000 0.851 196 A CB -0.268 18.883 19.000 0.251 0.000 0.881 196 A HN 0.340 nan 8.150 nan 0.000 0.494 197 M N -0.144 119.387 119.600 -0.115 0.000 2.195 197 M HA -0.213 4.267 4.480 0.000 0.000 0.260 197 M C 1.527 177.687 176.300 -0.233 0.000 1.066 197 M CA 2.518 57.548 55.300 -0.451 0.000 1.089 197 M CB -0.053 32.209 32.600 -0.562 0.000 1.377 197 M HN 0.526 nan 8.290 nan 0.000 0.411 198 D N -0.626 119.698 120.400 -0.128 0.000 2.799 198 D HA 0.131 4.771 4.640 0.000 0.000 0.267 198 D C -0.308 175.968 176.300 -0.041 0.000 1.468 198 D CA 0.628 54.577 54.000 -0.086 0.000 1.077 198 D CB 0.651 41.405 40.800 -0.077 0.000 1.065 198 D HN 0.305 nan 8.370 nan 0.000 0.359 199 E N -1.769 118.419 120.200 -0.020 0.000 2.378 199 E HA 0.591 4.942 4.350 0.000 0.000 0.283 199 E C -1.131 175.480 176.600 0.018 0.000 0.979 199 E CA -0.282 56.119 56.400 0.003 0.000 0.795 199 E CB 1.880 31.575 29.700 -0.008 0.000 1.221 199 E HN 0.446 nan 8.360 nan 0.000 0.428 200 G N 1.820 110.641 108.800 0.035 0.000 2.339 200 G HA2 0.346 4.306 3.960 0.000 0.000 0.302 200 G HA3 0.346 4.306 3.960 0.000 0.000 0.302 200 G C -1.781 173.151 174.900 0.052 0.000 1.425 200 G CA -0.370 44.756 45.100 0.043 0.000 0.899 200 G HN 0.558 nan 8.290 nan 0.000 0.619 201 Q N -1.210 118.607 119.800 0.028 0.000 2.458 201 Q HA 0.900 5.240 4.340 0.000 0.000 0.282 201 Q C -1.001 175.012 176.000 0.023 0.000 1.106 201 Q CA -1.107 54.653 55.803 -0.072 0.000 0.814 201 Q CB 2.616 31.285 28.738 -0.116 0.000 1.425 201 Q HN 1.547 nan 8.270 nan 0.000 0.437 202 Y N -1.620 118.674 120.300 -0.010 0.000 2.764 202 Y HA 0.692 5.242 4.550 0.000 0.000 0.331 202 Y C -1.776 174.110 175.900 -0.022 0.000 1.280 202 Y CA -0.942 57.147 58.100 -0.019 0.000 1.065 202 Y CB 0.774 39.221 38.460 -0.022 0.000 1.319 202 Y HN 0.880 nan 8.280 nan 0.000 0.453 203 D N -0.987 119.544 120.400 0.217 0.000 2.904 203 D HA 0.377 5.017 4.640 0.000 0.000 0.290 203 D C 1.259 177.601 176.300 0.069 0.000 1.180 203 D CA -0.302 53.750 54.000 0.086 0.000 1.065 203 D CB 0.461 41.257 40.800 -0.007 0.000 1.386 203 D HN 0.906 nan 8.370 nan 0.000 0.599 204 G N -0.603 108.113 108.800 -0.141 0.000 2.501 204 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 204 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 204 G C 1.106 175.813 174.900 -0.321 0.000 1.114 204 G CA 0.663 45.463 45.100 -0.501 0.000 0.757 204 G HN 0.433 nan 8.290 nan 0.000 0.559 205 K N 0.238 120.574 120.400 -0.107 0.000 2.360 205 K HA -0.046 4.274 4.320 0.000 0.000 0.201 205 K C 2.604 179.257 176.600 0.088 0.000 1.046 205 K CA 1.112 57.408 56.287 0.016 0.000 0.945 205 K CB -0.125 32.397 32.500 0.036 0.000 0.750 205 K HN 0.440 nan 8.250 nan 0.000 0.464 206 V N -1.176 118.779 119.914 0.068 0.000 2.626 206 V HA -0.177 3.943 4.120 0.000 0.000 0.252 206 V C 1.380 177.569 176.094 0.158 0.000 1.067 206 V CA 1.692 64.022 62.300 0.050 0.000 1.081 206 V CB -0.263 31.482 31.823 -0.131 0.000 0.686 206 V HN 0.086 nan 8.190 nan 0.000 0.468 207 D N 0.672 121.187 120.400 0.192 0.000 2.183 207 D HA -0.034 4.606 4.640 0.000 0.000 0.203 207 D C 2.271 178.716 176.300 0.242 0.000 0.969 207 D CA 1.380 55.532 54.000 0.252 0.000 0.842 207 D CB 0.084 41.118 40.800 0.390 0.000 0.957 207 D HN 0.460 nan 8.370 nan 0.000 0.484 208 V N 1.028 121.084 119.914 0.237 0.000 2.358 208 V HA -0.181 3.939 4.120 0.000 0.000 0.246 208 V C 2.172 178.357 176.094 0.152 0.000 1.047 208 V CA 1.180 63.581 62.300 0.168 0.000 1.035 208 V CB -0.387 31.509 31.823 0.122 0.000 0.658 208 V HN 0.392 nan 8.190 nan 0.000 0.452 209 W N 1.152 122.468 121.300 0.025 0.000 2.354 209 W HA -0.206 4.454 4.660 0.000 0.000 0.315 209 W C 2.486 179.039 176.519 0.057 0.000 1.206 209 W CA 2.113 59.468 57.345 0.016 0.000 1.290 209 W CB -0.630 28.835 29.460 0.008 0.000 1.152 209 W HN 0.324 nan 8.180 nan 0.000 0.489 210 S N 1.451 117.401 115.700 0.417 0.000 2.400 210 S HA -0.241 4.229 4.470 0.000 0.000 0.232 210 S C 1.723 176.449 174.600 0.210 0.000 1.025 210 S CA 1.573 59.985 58.200 0.354 0.000 0.993 210 S CB -0.800 62.583 63.200 0.306 0.000 0.808 210 S HN 0.280 nan 8.310 nan 0.000 0.478 211 L N 2.069 123.379 121.223 0.146 0.000 2.056 211 L HA 0.052 4.393 4.340 0.000 0.000 0.207 211 L C 2.261 179.191 176.870 0.100 0.000 1.078 211 L CA 1.897 56.816 54.840 0.133 0.000 0.749 211 L CB -1.301 40.855 42.059 0.161 0.000 0.901 211 L HN 0.288 nan 8.230 nan 0.000 0.433 212 G N -0.004 108.779 108.800 -0.029 0.000 2.421 212 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 212 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 212 G C 1.517 176.306 174.900 -0.186 0.000 1.171 212 G CA 0.975 45.981 45.100 -0.156 0.000 0.775 212 G HN 0.356 nan 8.290 nan 0.000 0.543 213 I N 1.537 121.975 120.570 -0.219 0.000 2.226 213 I HA -0.123 4.047 4.170 0.000 0.000 0.245 213 I C 2.891 179.015 176.117 0.013 0.000 1.100 213 I CA 1.499 62.697 61.300 -0.170 0.000 1.374 213 I CB -1.579 36.337 38.000 -0.140 0.000 1.057 213 I HN 0.113 nan 8.210 nan 0.000 0.413 214 T N 0.396 115.065 114.554 0.192 0.000 2.788 214 T HA -0.179 4.172 4.350 0.000 0.000 0.268 214 T C 2.149 176.925 174.700 0.127 0.000 1.044 214 T CA 1.457 63.708 62.100 0.251 0.000 1.139 214 T CB -0.424 68.563 68.868 0.198 0.000 0.867 214 T HN 0.350 nan 8.240 nan 0.000 0.454 215 C N 0.838 120.195 119.300 0.095 0.000 2.413 215 C HA 0.012 4.472 4.460 0.000 0.000 0.276 215 C C 2.647 177.643 174.990 0.010 0.000 1.248 215 C CA 0.217 59.303 59.018 0.114 0.000 1.742 215 C CB -1.232 26.620 27.740 0.187 0.000 2.017 215 C HN 0.551 nan 8.230 nan 0.000 0.481 216 I N 0.540 121.051 120.570 -0.099 0.000 2.252 216 I HA -0.200 3.970 4.170 0.000 0.000 0.245 216 I C 2.691 178.762 176.117 -0.076 0.000 1.102 216 I CA 1.624 62.827 61.300 -0.162 0.000 1.385 216 I CB -0.659 37.221 38.000 -0.199 0.000 1.064 216 I HN 0.459 nan 8.210 nan 0.000 0.414 217 E N 1.457 121.643 120.200 -0.023 0.000 2.118 217 E HA -0.231 4.119 4.350 0.000 0.000 0.195 217 E C 2.293 178.916 176.600 0.037 0.000 0.992 217 E CA 1.250 57.663 56.400 0.022 0.000 0.804 217 E CB -0.016 29.789 29.700 0.174 0.000 0.741 217 E HN 0.489 nan 8.360 nan 0.000 0.458 218 L N -0.082 121.170 121.223 0.048 0.000 2.217 218 L HA -0.033 4.308 4.340 0.000 0.000 0.211 218 L C 2.477 179.375 176.870 0.047 0.000 1.107 218 L CA 0.768 55.635 54.840 0.045 0.000 0.783 218 L CB -0.198 41.881 42.059 0.033 0.000 0.919 218 L HN 0.176 nan 8.230 nan 0.000 0.442 219 A N -0.419 122.407 122.820 0.010 0.000 2.030 219 A HA -0.035 4.286 4.320 0.000 0.000 0.215 219 A C 1.771 179.497 177.584 0.236 0.000 1.164 219 A CA 0.795 52.852 52.037 0.033 0.000 0.697 219 A CB 0.020 18.799 19.000 -0.369 0.000 0.827 219 A HN 0.432 nan 8.150 nan 0.000 0.457 220 E N -1.853 118.407 120.200 0.099 0.000 2.641 220 E HA 0.225 4.575 4.350 0.000 0.000 0.224 220 E C 0.250 176.835 176.600 -0.024 0.000 0.951 220 E CA -0.256 56.188 56.400 0.074 0.000 1.102 220 E CB 0.506 30.226 29.700 0.033 0.000 1.091 220 E HN 0.451 nan 8.360 nan 0.000 0.507 221 R N -0.189 120.298 120.500 -0.021 0.000 3.746 221 R HA -0.127 4.213 4.340 0.000 0.000 0.465 221 R C 0.004 176.212 176.300 -0.152 0.000 0.725 221 R CA 1.327 57.389 56.100 -0.064 0.000 1.545 221 R CB -0.869 29.386 30.300 -0.074 0.000 2.197 221 R HN -0.058 nan 8.270 nan 0.000 0.438 222 K N -0.004 120.244 120.400 -0.253 0.000 2.508 222 K HA 0.447 4.767 4.320 0.000 0.000 0.260 222 K C -2.689 173.742 176.600 -0.282 0.000 0.949 222 K CA -1.957 54.098 56.287 -0.386 0.000 0.834 222 K CB 2.578 34.439 32.500 -1.064 0.000 1.365 222 K HN -0.188 nan 8.250 nan 0.000 0.437 223 P HA 0.322 nan 4.420 nan 0.000 0.279 223 P C -2.633 174.523 177.300 -0.240 0.000 1.252 223 P CA -1.726 61.143 63.100 -0.384 0.000 0.811 223 P CB -0.081 31.096 31.700 -0.873 0.000 1.035 224 P HA 0.125 nan 4.420 nan 0.000 0.269 224 P C 0.607 177.793 177.300 -0.190 0.000 1.215 224 P CA 0.301 63.332 63.100 -0.114 0.000 0.780 224 P CB 0.083 31.712 31.700 -0.118 0.000 0.898 225 L N -0.941 120.140 121.223 -0.238 0.000 5.081 225 L HA -0.294 4.046 4.340 0.000 0.000 0.423 225 L C 1.437 177.932 176.870 -0.626 0.000 1.019 225 L CA 0.505 55.128 54.840 -0.362 0.000 1.223 225 L CB -2.242 39.684 42.059 -0.221 0.000 1.940 225 L HN 0.432 nan 8.230 nan 0.000 0.675 226 F N 1.619 121.097 119.950 -0.786 0.000 2.333 226 F HA -0.076 4.451 4.527 0.000 0.000 0.300 226 F C 1.727 177.199 175.800 -0.546 0.000 1.083 226 F CA 1.459 58.829 58.000 -1.049 0.000 1.395 226 F CB -0.519 38.106 39.000 -0.625 0.000 1.056 226 F HN 0.397 nan 8.300 nan 0.000 0.529 227 N N 0.479 118.325 118.700 -1.424 0.000 2.313 227 N HA 0.097 4.837 4.740 0.000 0.000 0.207 227 N C -0.231 174.993 175.510 -0.476 0.000 1.141 227 N CA 0.029 52.454 53.050 -1.041 0.000 0.830 227 N CB -0.017 37.802 38.487 -1.114 0.000 1.008 227 N HN 0.559 nan 8.380 nan 0.000 0.481 228 M N 0.876 120.277 119.600 -0.331 0.000 2.518 228 M HA 0.279 4.760 4.480 0.000 0.000 0.300 228 M C -1.105 175.213 176.300 0.031 0.000 1.175 228 M CA -0.830 54.389 55.300 -0.135 0.000 0.890 228 M CB 1.928 34.450 32.600 -0.131 0.000 1.710 228 M HN 0.195 nan 8.290 nan 0.000 0.453 229 N N 2.999 121.704 118.700 0.008 0.000 2.441 229 N HA 0.094 4.834 4.740 0.000 0.000 0.251 229 N C 0.602 176.125 175.510 0.021 0.000 1.242 229 N CA 0.442 53.515 53.050 0.038 0.000 0.898 229 N CB 1.105 39.586 38.487 -0.010 0.000 1.100 229 N HN 0.827 nan 8.380 nan 0.000 0.443 230 A N 3.306 126.117 122.820 -0.014 0.000 1.915 230 A HA -0.289 4.031 4.320 0.000 0.000 0.220 230 A C 2.301 179.789 177.584 -0.161 0.000 1.198 230 A CA 2.142 54.074 52.037 -0.176 0.000 0.647 230 A CB -0.712 18.173 19.000 -0.192 0.000 0.825 230 A HN 0.899 nan 8.150 nan 0.000 0.456 231 M N -0.633 118.877 119.600 -0.151 0.000 2.086 231 M HA -0.138 4.342 4.480 0.000 0.000 0.261 231 M C 2.267 178.142 176.300 -0.708 0.000 1.067 231 M CA 2.098 57.243 55.300 -0.257 0.000 1.116 231 M CB -0.096 32.416 32.600 -0.146 0.000 1.348 231 M HN 0.384 nan 8.290 nan 0.000 0.407 232 S N 0.400 115.769 115.700 -0.552 0.000 2.383 232 S HA -0.059 4.411 4.470 0.000 0.000 0.227 232 S C 1.970 176.376 174.600 -0.323 0.000 1.026 232 S CA 1.095 58.934 58.200 -0.602 0.000 0.981 232 S CB -0.494 62.562 63.200 -0.240 0.000 0.818 232 S HN 0.664 nan 8.310 nan 0.000 0.472 233 A N 1.688 124.421 122.820 -0.146 0.000 1.883 233 A HA -0.067 4.253 4.320 0.000 0.000 0.217 233 A C 2.088 179.700 177.584 0.047 0.000 1.186 233 A CA 1.261 53.306 52.037 0.013 0.000 0.624 233 A CB -0.820 18.267 19.000 0.145 0.000 0.822 233 A HN 0.455 nan 8.150 nan 0.000 0.444 234 L N -1.526 119.684 121.223 -0.023 0.000 2.013 234 L HA -0.283 4.057 4.340 0.000 0.000 0.212 234 L C 2.716 179.731 176.870 0.242 0.000 1.073 234 L CA 2.034 56.945 54.840 0.118 0.000 0.753 234 L CB -0.950 41.226 42.059 0.195 0.000 0.890 234 L HN 0.604 nan 8.230 nan 0.000 0.432 235 Y N -2.143 118.203 120.300 0.077 0.000 2.181 235 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 235 Y C 2.883 178.823 175.900 0.065 0.000 1.146 235 Y CA 0.739 58.867 58.100 0.047 0.000 1.164 235 Y CB -0.627 37.852 38.460 0.032 0.000 0.982 235 Y HN 0.269 nan 8.280 nan 0.000 0.515 236 H N 1.310 120.466 119.070 0.144 0.000 2.319 236 H HA -0.174 4.382 4.556 0.000 0.000 0.299 236 H C 2.061 177.443 175.328 0.090 0.000 1.092 236 H CA 2.063 58.166 56.048 0.092 0.000 1.302 236 H CB -0.293 29.500 29.762 0.051 0.000 1.373 236 H HN 0.367 nan 8.280 nan 0.000 0.497 237 I N 0.677 121.436 120.570 0.315 0.000 2.226 237 I HA -0.254 3.916 4.170 0.000 0.000 0.245 237 I C 2.991 179.152 176.117 0.074 0.000 1.100 237 I CA 1.129 62.571 61.300 0.237 0.000 1.374 237 I CB -0.397 37.707 38.000 0.173 0.000 1.057 237 I HN 0.262 nan 8.210 nan 0.000 0.413 238 A N -0.011 122.840 122.820 0.052 0.000 1.898 238 A HA -0.223 4.097 4.320 0.000 0.000 0.216 238 A C 2.243 179.815 177.584 -0.020 0.000 1.181 238 A CA 1.540 53.573 52.037 -0.008 0.000 0.620 238 A CB -0.447 18.564 19.000 0.018 0.000 0.819 238 A HN 0.477 nan 8.150 nan 0.000 0.442 239 Q N -0.222 119.568 119.800 -0.016 0.000 2.204 239 Q HA 0.057 4.397 4.340 0.000 0.000 0.198 239 Q C 0.265 176.214 176.000 -0.084 0.000 0.946 239 Q CA 0.307 56.080 55.803 -0.050 0.000 0.859 239 Q CB 0.041 28.751 28.738 -0.047 0.000 0.946 239 Q HN 0.709 nan 8.270 nan 0.000 0.474 240 N N 1.435 120.043 118.700 -0.154 0.000 2.434 240 N HA 0.072 4.812 4.740 0.000 0.000 0.266 240 N C -0.608 174.896 175.510 -0.011 0.000 1.223 240 N CA -0.421 52.533 53.050 -0.161 0.000 0.972 240 N CB 0.706 38.922 38.487 -0.451 0.000 1.207 240 N HN 0.132 nan 8.380 nan 0.000 0.525 241 E N 0.154 120.363 120.200 0.014 0.000 2.392 241 E HA 0.140 4.490 4.350 0.000 0.000 0.256 241 E C -0.571 176.106 176.600 0.129 0.000 1.145 241 E CA -0.443 55.997 56.400 0.067 0.000 0.929 241 E CB 0.461 30.187 29.700 0.042 0.000 0.998 241 E HN 0.285 nan 8.360 nan 0.000 0.442 242 S N 2.301 118.093 115.700 0.154 0.000 2.563 242 S HA 0.111 4.581 4.470 0.000 0.000 0.284 242 S C -1.526 173.098 174.600 0.041 0.000 1.331 242 S CA -0.885 57.407 58.200 0.154 0.000 1.047 242 S CB -0.040 63.206 63.200 0.076 0.000 0.859 242 S HN 0.508 nan 8.310 nan 0.000 0.514 243 P HA 0.666 nan 4.420 nan 0.000 0.279 243 P C -1.027 176.193 177.300 -0.134 0.000 1.276 243 P CA -0.612 62.456 63.100 -0.053 0.000 0.801 243 P CB 0.948 32.610 31.700 -0.063 0.000 1.127 244 A N -0.044 122.701 122.820 -0.126 0.000 2.583 244 A HA 0.561 4.881 4.320 0.000 0.000 0.289 244 A C -0.678 176.804 177.584 -0.170 0.000 1.151 244 A CA -0.914 51.023 52.037 -0.168 0.000 0.695 244 A CB 0.433 19.359 19.000 -0.123 0.000 1.290 244 A HN 0.466 nan 8.150 nan 0.000 0.419 245 L N 1.302 122.384 121.223 -0.234 0.000 2.490 245 L HA 0.029 4.369 4.340 0.000 0.000 0.274 245 L C 1.684 178.530 176.870 -0.041 0.000 1.201 245 L CA 0.111 54.825 54.840 -0.210 0.000 0.869 245 L CB 0.478 42.302 42.059 -0.392 0.000 1.123 245 L HN 0.932 nan 8.230 nan 0.000 0.484 246 Q N 1.108 120.933 119.800 0.042 0.000 2.079 246 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 246 Q C 0.812 176.875 176.000 0.105 0.000 0.974 246 Q CA 0.976 56.821 55.803 0.070 0.000 0.840 246 Q CB 0.147 28.936 28.738 0.086 0.000 0.898 246 Q HN 0.682 nan 8.270 nan 0.000 0.430 247 S N -1.105 114.716 115.700 0.201 0.000 2.554 247 S HA 0.352 4.822 4.470 0.000 0.000 0.278 247 S C 0.812 175.484 174.600 0.120 0.000 1.242 247 S CA -0.368 57.929 58.200 0.161 0.000 1.051 247 S CB 1.506 64.826 63.200 0.200 0.000 0.986 247 S HN 0.328 nan 8.310 nan 0.000 0.502 248 G N 2.372 111.208 108.800 0.061 0.000 2.985 248 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 248 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 248 G C 1.232 176.136 174.900 0.006 0.000 1.165 248 G CA 0.376 45.497 45.100 0.036 0.000 0.776 248 G HN 0.968 nan 8.290 nan 0.000 0.541 249 H N -1.149 117.828 119.070 -0.155 0.000 2.529 249 H HA -0.004 4.552 4.556 0.000 0.000 0.277 249 H C 0.340 175.561 175.328 -0.177 0.000 0.999 249 H CA -0.264 55.654 56.048 -0.217 0.000 1.256 249 H CB -0.292 29.269 29.762 -0.335 0.000 1.402 249 H HN 0.382 nan 8.280 nan 0.000 0.566 250 W N 3.125 124.119 121.300 -0.509 0.000 2.112 250 W HA 0.124 4.784 4.660 0.000 0.000 0.349 250 W C 1.059 177.542 176.519 -0.060 0.000 1.289 250 W CA -0.072 57.110 57.345 -0.272 0.000 1.256 250 W CB 0.533 29.924 29.460 -0.115 0.000 1.148 250 W HN 0.125 nan 8.180 nan 0.000 0.590 251 S N 0.491 116.381 115.700 0.315 0.000 2.589 251 S HA -0.056 4.414 4.470 0.000 0.000 0.265 251 S C 1.053 175.738 174.600 0.141 0.000 1.342 251 S CA -0.108 58.192 58.200 0.167 0.000 1.005 251 S CB 1.321 64.624 63.200 0.172 0.000 0.909 251 S HN 0.604 nan 8.310 nan 0.000 0.555 252 E N 1.095 121.300 120.200 0.008 0.000 2.110 252 E HA -0.149 4.201 4.350 0.000 0.000 0.193 252 E C 1.491 178.200 176.600 0.183 0.000 0.988 252 E CA 1.791 58.205 56.400 0.023 0.000 0.804 252 E CB -0.630 29.025 29.700 -0.075 0.000 0.745 252 E HN 0.845 nan 8.360 nan 0.000 0.458 253 Y N -1.116 119.306 120.300 0.204 0.000 2.181 253 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 253 Y C 2.161 178.221 175.900 0.266 0.000 1.146 253 Y CA 0.503 58.786 58.100 0.305 0.000 1.164 253 Y CB -0.290 38.389 38.460 0.365 0.000 0.982 253 Y HN 0.141 nan 8.280 nan 0.000 0.515 254 F N 1.398 121.363 119.950 0.026 0.000 2.084 254 F HA -0.167 4.360 4.527 0.000 0.000 0.296 254 F C 2.550 178.129 175.800 -0.369 0.000 1.111 254 F CA 1.456 59.055 58.000 -0.669 0.000 1.224 254 F CB -0.788 37.890 39.000 -0.536 0.000 0.991 254 F HN -0.141 nan 8.300 nan 0.000 0.471 255 R N 0.504 120.897 120.500 -0.178 0.000 2.091 255 R HA -0.229 4.111 4.340 0.000 0.000 0.238 255 R C 2.321 178.540 176.300 -0.136 0.000 1.136 255 R CA 1.752 57.698 56.100 -0.256 0.000 0.959 255 R CB -0.737 29.505 30.300 -0.096 0.000 0.856 255 R HN 0.392 nan 8.270 nan 0.000 0.437 256 N N -0.003 118.723 118.700 0.043 0.000 2.142 256 N HA -0.207 4.533 4.740 0.000 0.000 0.186 256 N C 1.754 177.318 175.510 0.090 0.000 1.023 256 N CA 1.289 54.416 53.050 0.128 0.000 0.852 256 N CB -0.203 38.463 38.487 0.298 0.000 0.998 256 N HN 0.207 nan 8.380 nan 0.000 0.424 257 F N 1.800 121.666 119.950 -0.139 0.000 2.095 257 F HA -0.174 4.354 4.527 0.000 0.000 0.298 257 F C 2.323 177.941 175.800 -0.304 0.000 1.104 257 F CA 1.241 58.977 58.000 -0.439 0.000 1.232 257 F CB -0.415 38.274 39.000 -0.517 0.000 0.987 257 F HN -0.172 nan 8.300 nan 0.000 0.475 258 V N 0.383 120.190 119.914 -0.179 0.000 2.295 258 V HA -0.302 3.818 4.120 0.000 0.000 0.246 258 V C 2.030 177.944 176.094 -0.301 0.000 1.049 258 V CA 2.210 64.339 62.300 -0.284 0.000 1.024 258 V CB -0.741 30.817 31.823 -0.441 0.000 0.648 258 V HN 0.286 nan 8.190 nan 0.000 0.447 259 D N -0.065 120.195 120.400 -0.233 0.000 2.144 259 D HA -0.115 4.525 4.640 0.000 0.000 0.199 259 D C 2.445 178.653 176.300 -0.154 0.000 0.984 259 D CA 1.560 55.456 54.000 -0.173 0.000 0.834 259 D CB -0.200 40.537 40.800 -0.105 0.000 0.955 259 D HN 0.367 nan 8.370 nan 0.000 0.465 260 S N -0.340 115.257 115.700 -0.171 0.000 2.355 260 S HA -0.122 4.348 4.470 0.000 0.000 0.222 260 S C 2.263 176.740 174.600 -0.204 0.000 1.031 260 S CA 0.590 58.698 58.200 -0.153 0.000 0.993 260 S CB -0.321 62.789 63.200 -0.150 0.000 0.859 260 S HN 0.372 nan 8.310 nan 0.000 0.453 261 C N 1.295 120.385 119.300 -0.351 0.000 2.413 261 C HA 0.017 4.477 4.460 0.000 0.000 0.277 261 C C 1.890 176.758 174.990 -0.204 0.000 1.265 261 C CA 0.598 59.436 59.018 -0.301 0.000 1.752 261 C CB -1.334 26.180 27.740 -0.377 0.000 1.998 261 C HN 0.503 nan 8.230 nan 0.000 0.489 262 L N 0.619 121.664 121.223 -0.297 0.000 2.688 262 L HA 0.102 4.442 4.340 0.000 0.000 0.234 262 L C 0.461 177.322 176.870 -0.015 0.000 1.192 262 L CA 0.017 54.614 54.840 -0.405 0.000 0.984 262 L CB -0.619 41.037 42.059 -0.672 0.000 1.232 262 L HN 0.383 nan 8.230 nan 0.000 0.465 263 Q N 1.066 120.910 119.800 0.074 0.000 2.300 263 Q HA -0.052 4.288 4.340 0.000 0.000 0.280 263 Q C 0.915 177.077 176.000 0.269 0.000 1.033 263 Q CA 0.454 56.333 55.803 0.126 0.000 0.903 263 Q CB 1.430 30.211 28.738 0.071 0.000 1.195 263 Q HN 0.209 nan 8.270 nan 0.000 0.386 264 K N 2.726 123.268 120.400 0.237 0.000 2.167 264 K HA 0.061 4.381 4.320 0.000 0.000 0.203 264 K C 0.378 177.023 176.600 0.076 0.000 1.052 264 K CA 0.456 56.862 56.287 0.199 0.000 0.956 264 K CB 0.311 32.897 32.500 0.143 0.000 0.735 264 K HN 0.520 nan 8.250 nan 0.000 0.451 265 I N 2.722 123.332 120.570 0.066 0.000 2.363 265 I HA 0.036 4.207 4.170 0.000 0.000 0.292 265 I C -1.852 174.291 176.117 0.043 0.000 1.075 265 I CA -1.878 59.444 61.300 0.036 0.000 1.333 265 I CB 1.170 39.188 38.000 0.030 0.000 1.415 265 I HN 0.026 nan 8.210 nan 0.000 0.502 266 P HA -0.270 nan 4.420 nan 0.000 0.216 266 P C 1.231 178.552 177.300 0.036 0.000 1.157 266 P CA 1.361 64.483 63.100 0.036 0.000 0.880 266 P CB 0.016 31.731 31.700 0.024 0.000 0.791 267 Q N -0.769 119.046 119.800 0.027 0.000 2.291 267 Q HA -0.158 4.182 4.340 0.000 0.000 0.206 267 Q C 1.056 177.072 176.000 0.026 0.000 0.976 267 Q CA 1.415 57.232 55.803 0.023 0.000 0.875 267 Q CB -1.241 27.508 28.738 0.017 0.000 0.927 267 Q HN 0.357 nan 8.270 nan 0.000 0.450 268 D N 0.469 120.887 120.400 0.031 0.000 2.348 268 D HA 0.023 4.663 4.640 0.000 0.000 0.211 268 D C 0.302 176.622 176.300 0.033 0.000 0.998 268 D CA 0.151 54.169 54.000 0.030 0.000 0.873 268 D CB 0.193 41.012 40.800 0.031 0.000 0.925 268 D HN 0.142 nan 8.370 nan 0.000 0.524 269 R N 1.874 122.399 120.500 0.042 0.000 2.308 269 R HA 0.206 4.546 4.340 0.000 0.000 0.305 269 R C -2.425 173.892 176.300 0.029 0.000 1.053 269 R CA -1.395 54.730 56.100 0.042 0.000 0.957 269 R CB 1.021 31.369 30.300 0.080 0.000 1.022 269 R HN -0.078 nan 8.270 nan 0.000 0.461 270 P HA 0.039 nan 4.420 nan 0.000 0.274 270 P C -0.590 176.732 177.300 0.037 0.000 1.237 270 P CA -0.277 62.837 63.100 0.022 0.000 0.793 270 P CB 0.944 32.652 31.700 0.014 0.000 0.977 271 T N -1.966 112.620 114.554 0.054 0.000 2.813 271 T HA 0.095 4.445 4.350 0.000 0.000 0.297 271 T C 1.611 176.384 174.700 0.121 0.000 1.036 271 T CA 0.024 62.174 62.100 0.082 0.000 1.044 271 T CB -0.249 68.666 68.868 0.078 0.000 0.993 271 T HN 0.454 nan 8.240 nan 0.000 0.535 272 S N -0.425 115.398 115.700 0.205 0.000 2.399 272 S HA -0.169 4.301 4.470 0.000 0.000 0.231 272 S C 1.808 176.505 174.600 0.161 0.000 1.022 272 S CA 1.027 59.350 58.200 0.205 0.000 0.983 272 S CB -0.714 62.639 63.200 0.256 0.000 0.803 272 S HN 0.863 nan 8.310 nan 0.000 0.480 273 E N 1.041 121.329 120.200 0.145 0.000 2.051 273 E HA -0.126 4.224 4.350 0.000 0.000 0.192 273 E C 1.909 178.576 176.600 0.111 0.000 0.991 273 E CA 1.447 57.916 56.400 0.115 0.000 0.799 273 E CB -0.195 29.559 29.700 0.090 0.000 0.748 273 E HN 0.424 nan 8.360 nan 0.000 0.449 274 V N 1.357 121.332 119.914 0.102 0.000 2.343 274 V HA -0.257 3.864 4.120 0.000 0.000 0.247 274 V C 2.419 178.594 176.094 0.135 0.000 1.051 274 V CA 1.459 63.817 62.300 0.098 0.000 1.036 274 V CB -0.378 31.492 31.823 0.078 0.000 0.654 274 V HN 0.369 nan 8.190 nan 0.000 0.451 275 L N -0.680 120.635 121.223 0.154 0.000 2.353 275 L HA -0.150 4.190 4.340 0.000 0.000 0.220 275 L C 2.238 179.288 176.870 0.300 0.000 1.133 275 L CA 0.947 55.926 54.840 0.233 0.000 0.798 275 L CB -0.458 41.706 42.059 0.175 0.000 0.922 275 L HN 0.347 nan 8.230 nan 0.000 0.445 276 L N -0.472 120.886 121.223 0.225 0.000 2.191 276 L HA -0.201 4.139 4.340 0.000 0.000 0.212 276 L C 1.877 178.848 176.870 0.168 0.000 1.103 276 L CA 1.021 55.992 54.840 0.219 0.000 0.769 276 L CB -0.253 41.914 42.059 0.181 0.000 0.908 276 L HN 0.110 nan 8.230 nan 0.000 0.438 277 K N -1.601 118.888 120.400 0.148 0.000 2.387 277 K HA 0.092 4.412 4.320 0.000 0.000 0.198 277 K C 0.337 176.994 176.600 0.096 0.000 1.022 277 K CA -0.048 56.294 56.287 0.091 0.000 1.128 277 K CB -0.308 32.229 32.500 0.062 0.000 0.853 277 K HN 0.095 nan 8.250 nan 0.000 0.523 278 H N 0.406 119.528 119.070 0.087 0.000 2.815 278 H HA 0.031 4.587 4.556 0.000 0.000 0.350 278 H C 1.139 176.469 175.328 0.003 0.000 1.080 278 H CA 0.362 56.476 56.048 0.110 0.000 1.433 278 H CB 1.066 31.027 29.762 0.332 0.000 1.432 278 H HN -0.150 nan 8.280 nan 0.000 0.592 279 R N 3.853 124.241 120.500 -0.187 0.000 2.127 279 R HA -0.166 4.174 4.340 0.000 0.000 0.238 279 R C 1.958 178.205 176.300 -0.089 0.000 1.134 279 R CA 1.425 57.339 56.100 -0.310 0.000 0.975 279 R CB -1.058 28.720 30.300 -0.871 0.000 0.865 279 R HN 0.622 nan 8.270 nan 0.000 0.447 280 F N -0.517 119.544 119.950 0.186 0.000 2.134 280 F HA -0.120 4.408 4.527 0.000 0.000 0.299 280 F C 1.871 177.574 175.800 -0.161 0.000 1.097 280 F CA 1.384 59.430 58.000 0.075 0.000 1.264 280 F CB -0.468 38.567 39.000 0.059 0.000 1.001 280 F HN -0.103 nan 8.300 nan 0.000 0.479 281 V N 0.236 119.950 119.914 -0.333 0.000 2.649 281 V HA -0.156 3.964 4.120 0.000 0.000 0.248 281 V C 2.166 177.877 176.094 -0.639 0.000 1.054 281 V CA 1.274 63.190 62.300 -0.639 0.000 1.073 281 V CB -0.167 31.397 31.823 -0.431 0.000 0.699 281 V HN 0.331 nan 8.190 nan 0.000 0.463 282 L N -0.486 120.518 121.223 -0.364 0.000 2.509 282 L HA 0.124 4.464 4.340 0.000 0.000 0.222 282 L C 1.445 178.196 176.870 -0.198 0.000 1.123 282 L CA 0.092 54.769 54.840 -0.272 0.000 0.856 282 L CB -0.261 41.704 42.059 -0.156 0.000 0.985 282 L HN 0.202 nan 8.230 nan 0.000 0.456 283 R N 2.413 122.798 120.500 -0.192 0.000 2.583 283 R HA -0.098 4.242 4.340 0.000 0.000 0.274 283 R C 0.431 176.669 176.300 -0.104 0.000 0.998 283 R CA 0.085 56.125 56.100 -0.099 0.000 1.081 283 R CB 0.339 30.625 30.300 -0.023 0.000 0.940 283 R HN 0.112 nan 8.270 nan 0.000 0.413 284 E N 4.638 124.807 120.200 -0.052 0.000 2.417 284 E HA -0.043 4.307 4.350 0.000 0.000 0.261 284 E C -0.794 175.778 176.600 -0.046 0.000 1.000 284 E CA 0.021 56.394 56.400 -0.044 0.000 0.919 284 E CB 0.501 30.189 29.700 -0.019 0.000 0.955 284 E HN 0.580 nan 8.360 nan 0.000 0.455 285 R N 2.960 123.427 120.500 -0.055 0.000 2.808 285 R HA 0.550 4.890 4.340 0.000 0.000 0.272 285 R C -2.753 173.525 176.300 -0.036 0.000 0.995 285 R CA -2.217 53.852 56.100 -0.052 0.000 0.917 285 R CB 0.311 30.560 30.300 -0.085 0.000 1.217 285 R HN 0.268 nan 8.270 nan 0.000 0.471 286 P HA 0.023 nan 4.420 nan 0.000 0.264 286 P C -1.842 175.445 177.300 -0.021 0.000 1.183 286 P CA -0.897 62.191 63.100 -0.021 0.000 0.763 286 P CB 0.395 32.085 31.700 -0.018 0.000 0.807 287 P HA -0.074 nan 4.420 nan 0.000 0.242 287 P C 0.400 177.693 177.300 -0.013 0.000 1.197 287 P CA 1.064 64.156 63.100 -0.013 0.000 0.765 287 P CB 0.009 31.703 31.700 -0.009 0.000 0.936 288 T N -4.802 109.745 114.554 -0.013 0.000 3.174 288 T HA 0.196 4.546 4.350 0.000 0.000 0.269 288 T C 1.469 176.161 174.700 -0.014 0.000 1.017 288 T CA -0.221 61.873 62.100 -0.010 0.000 0.899 288 T CB -0.672 68.192 68.868 -0.006 0.000 1.077 288 T HN -0.230 nan 8.240 nan 0.000 0.552 289 V N 1.953 121.854 119.914 -0.021 0.000 2.252 289 V HA -0.190 3.930 4.120 0.000 0.000 0.249 289 V C 2.546 178.625 176.094 -0.024 0.000 1.056 289 V CA 1.674 63.958 62.300 -0.027 0.000 1.022 289 V CB -0.607 31.191 31.823 -0.041 0.000 0.641 289 V HN 0.493 nan 8.190 nan 0.000 0.445 290 I N -0.896 119.660 120.570 -0.023 0.000 2.202 290 I HA -0.225 3.945 4.170 0.000 0.000 0.242 290 I C 2.471 178.584 176.117 -0.007 0.000 1.091 290 I CA 1.817 63.106 61.300 -0.018 0.000 1.368 290 I CB -1.024 36.965 38.000 -0.020 0.000 1.058 290 I HN 0.316 nan 8.210 nan 0.000 0.410 291 M N 0.383 119.980 119.600 -0.005 0.000 2.082 291 M HA -0.254 4.226 4.480 0.000 0.000 0.258 291 M C 1.854 178.158 176.300 0.006 0.000 1.069 291 M CA 1.880 57.182 55.300 0.003 0.000 1.102 291 M CB -0.568 32.034 32.600 0.003 0.000 1.336 291 M HN 0.178 nan 8.290 nan 0.000 0.404 292 D N 0.443 120.843 120.400 0.000 0.000 2.144 292 D HA -0.144 4.496 4.640 0.000 0.000 0.199 292 D C 1.863 178.165 176.300 0.003 0.000 0.984 292 D CA 1.105 55.106 54.000 0.001 0.000 0.834 292 D CB -0.398 40.399 40.800 -0.006 0.000 0.955 292 D HN 0.231 nan 8.370 nan 0.000 0.465 293 L N 1.022 122.244 121.223 -0.002 0.000 2.017 293 L HA -0.106 4.234 4.340 0.000 0.000 0.208 293 L C 2.187 179.080 176.870 0.038 0.000 1.073 293 L CA 1.340 56.181 54.840 0.003 0.000 0.745 293 L CB -0.643 41.412 42.059 -0.005 0.000 0.894 293 L HN -0.035 nan 8.230 nan 0.000 0.432 294 I N -0.653 119.935 120.570 0.029 0.000 2.127 294 I HA -0.349 3.821 4.170 0.000 0.000 0.241 294 I C 2.589 178.732 176.117 0.044 0.000 1.075 294 I CA 1.681 63.002 61.300 0.035 0.000 1.334 294 I CB -0.371 37.642 38.000 0.021 0.000 1.040 294 I HN 0.426 nan 8.210 nan 0.000 0.405 295 Q N 1.281 121.102 119.800 0.036 0.000 2.061 295 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 295 Q C 2.200 178.230 176.000 0.051 0.000 0.984 295 Q CA 1.782 57.607 55.803 0.036 0.000 0.846 295 Q CB -0.312 28.442 28.738 0.027 0.000 0.902 295 Q HN 0.233 nan 8.270 nan 0.000 0.421 296 R N -1.051 119.483 120.500 0.056 0.000 2.096 296 R HA -0.143 4.197 4.340 0.000 0.000 0.240 296 R C 2.106 178.512 176.300 0.176 0.000 1.139 296 R CA 2.106 58.254 56.100 0.081 0.000 0.952 296 R CB -0.409 29.907 30.300 0.027 0.000 0.854 296 R HN 0.378 nan 8.270 nan 0.000 0.436 297 T N 0.420 115.091 114.554 0.195 0.000 2.737 297 T HA -0.088 4.262 4.350 0.000 0.000 0.265 297 T C 1.604 176.323 174.700 0.032 0.000 1.038 297 T CA 1.260 63.459 62.100 0.165 0.000 1.144 297 T CB -0.067 68.886 68.868 0.141 0.000 0.866 297 T HN 0.285 nan 8.240 nan 0.000 0.434 298 K N 0.935 121.355 120.400 0.034 0.000 2.044 298 K HA -0.159 4.161 4.320 0.000 0.000 0.210 298 K C 2.156 178.764 176.600 0.013 0.000 1.049 298 K CA 1.677 57.971 56.287 0.013 0.000 0.927 298 K CB -0.228 32.286 32.500 0.024 0.000 0.713 298 K HN 0.251 nan 8.250 nan 0.000 0.443 299 D N 0.392 120.811 120.400 0.032 0.000 2.133 299 D HA -0.187 4.453 4.640 0.000 0.000 0.195 299 D C 1.782 178.096 176.300 0.024 0.000 0.997 299 D CA 1.561 55.580 54.000 0.031 0.000 0.840 299 D CB -0.213 40.613 40.800 0.043 0.000 0.947 299 D HN 0.272 nan 8.370 nan 0.000 0.452 300 A N 0.460 123.296 122.820 0.027 0.000 1.929 300 A HA -0.074 4.246 4.320 0.000 0.000 0.216 300 A C 2.529 180.083 177.584 -0.051 0.000 1.176 300 A CA 0.801 52.833 52.037 -0.008 0.000 0.628 300 A CB -0.542 18.435 19.000 -0.038 0.000 0.816 300 A HN 0.142 nan 8.150 nan 0.000 0.444 301 V N 0.147 120.022 119.914 -0.065 0.000 2.427 301 V HA -0.229 3.891 4.120 0.000 0.000 0.248 301 V C 2.529 178.604 176.094 -0.031 0.000 1.051 301 V CA 2.030 64.291 62.300 -0.065 0.000 1.048 301 V CB -0.748 31.031 31.823 -0.073 0.000 0.666 301 V HN 0.514 nan 8.190 nan 0.000 0.456 302 R N -0.169 120.322 120.500 -0.014 0.000 2.237 302 R HA -0.100 4.241 4.340 0.000 0.000 0.219 302 R C 1.964 178.267 176.300 0.005 0.000 1.080 302 R CA 0.901 57.002 56.100 0.001 0.000 0.995 302 R CB -0.035 30.269 30.300 0.008 0.000 0.875 302 R HN 0.540 nan 8.270 nan 0.000 0.462 303 E N 0.370 120.571 120.200 0.001 0.000 2.307 303 E HA 0.067 4.417 4.350 0.000 0.000 0.195 303 E C 0.540 177.142 176.600 0.003 0.000 0.975 303 E CA 0.070 56.474 56.400 0.005 0.000 0.878 303 E CB 0.117 29.823 29.700 0.008 0.000 0.845 303 E HN 0.239 nan 8.360 nan 0.000 0.488 304 L N 3.431 124.649 121.223 -0.008 0.000 2.628 304 L HA -0.042 4.299 4.340 0.000 0.000 0.274 304 L C 0.520 177.396 176.870 0.010 0.000 1.209 304 L CA 0.300 55.135 54.840 -0.008 0.000 0.930 304 L CB -0.068 41.979 42.059 -0.021 0.000 1.183 304 L HN -0.169 nan 8.230 nan 0.000 0.492 305 D N 3.867 124.273 120.400 0.011 0.000 2.458 305 D HA -0.039 4.602 4.640 0.000 0.000 0.243 305 D C 0.484 176.805 176.300 0.036 0.000 1.146 305 D CA 0.602 54.614 54.000 0.020 0.000 0.877 305 D CB 0.550 41.353 40.800 0.007 0.000 1.176 305 D HN 0.514 nan 8.370 nan 0.000 0.461 306 N N 1.332 120.077 118.700 0.075 0.000 3.038 306 N HA -0.177 4.564 4.740 0.000 0.000 0.247 306 N C 0.576 176.206 175.510 0.199 0.000 1.106 306 N CA -0.020 53.133 53.050 0.172 0.000 0.672 306 N CB -1.254 37.283 38.487 0.083 0.000 1.022 306 N HN 0.317 nan 8.380 nan 0.000 0.565 307 L N 0.366 121.665 121.223 0.128 0.000 2.265 307 L HA -0.044 4.297 4.340 0.000 0.000 0.215 307 L C 1.771 178.676 176.870 0.059 0.000 1.117 307 L CA 1.943 56.827 54.840 0.074 0.000 0.782 307 L CB -0.072 42.014 42.059 0.045 0.000 0.914 307 L HN 0.453 nan 8.230 nan 0.000 0.441 308 Q N -2.089 117.746 119.800 0.057 0.000 2.424 308 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 308 Q C 0.261 176.095 176.000 -0.276 0.000 0.933 308 Q CA 0.641 56.358 55.803 -0.143 0.000 0.929 308 Q CB 0.200 28.763 28.738 -0.293 0.000 1.037 308 Q HN 0.590 nan 8.270 nan 0.000 0.511 309 Y N -0.366 119.949 120.300 0.025 0.000 2.696 309 Y HA 0.280 4.830 4.550 0.000 0.000 0.260 309 Y C 0.114 176.023 175.900 0.015 0.000 1.165 309 Y CA -0.626 57.489 58.100 0.024 0.000 1.189 309 Y CB 0.483 38.953 38.460 0.017 0.000 1.180 309 Y HN -0.177 nan 8.280 nan 0.000 0.538 310 R N 0.976 121.549 120.500 0.122 0.000 2.490 310 R HA 0.277 4.617 4.340 0.000 0.000 0.278 310 R C 0.727 177.038 176.300 0.019 0.000 1.069 310 R CA -0.274 55.859 56.100 0.055 0.000 1.080 310 R CB 0.818 31.127 30.300 0.015 0.000 1.030 310 R HN 0.058 nan 8.270 nan 0.000 0.491 311 K N 1.799 122.197 120.400 -0.005 0.000 2.358 311 K HA 0.195 4.515 4.320 0.000 0.000 0.197 311 K C 0.767 177.316 176.600 -0.085 0.000 1.025 311 K CA 0.267 56.538 56.287 -0.026 0.000 1.104 311 K CB 0.560 33.057 32.500 -0.004 0.000 0.855 311 K HN 0.330 nan 8.250 nan 0.000 0.531 312 M N 0.114 119.655 119.600 -0.098 0.000 2.308 312 M HA 0.069 4.549 4.480 0.000 0.000 0.269 312 M C 1.412 177.601 176.300 -0.186 0.000 1.040 312 M CA 0.455 55.674 55.300 -0.135 0.000 1.024 312 M CB 0.142 32.679 32.600 -0.106 0.000 1.465 312 M HN 0.051 nan 8.290 nan 0.000 0.517 313 K N 1.402 121.693 120.400 -0.181 0.000 2.360 313 K HA -0.150 4.170 4.320 0.000 0.000 0.201 313 K C 1.596 177.913 176.600 -0.473 0.000 1.046 313 K CA 1.278 57.452 56.287 -0.189 0.000 0.945 313 K CB -0.511 31.956 32.500 -0.055 0.000 0.750 313 K HN 0.415 nan 8.250 nan 0.000 0.464 314 K N 1.564 121.453 120.400 -0.851 0.000 2.152 314 K HA -0.134 4.186 4.320 0.000 0.000 0.206 314 K C 1.804 178.027 176.600 -0.629 0.000 1.048 314 K CA 1.541 56.891 56.287 -1.563 0.000 0.933 314 K CB -0.510 31.393 32.500 -0.995 0.000 0.721 314 K HN 0.220 nan 8.250 nan 0.000 0.447 315 I N 1.284 121.663 120.570 -0.318 0.000 3.010 315 I HA -0.169 4.001 4.170 0.000 0.000 0.271 315 I C 1.445 177.537 176.117 -0.041 0.000 1.293 315 I CA 0.947 62.175 61.300 -0.121 0.000 1.452 315 I CB -0.167 37.773 38.000 -0.101 0.000 1.082 315 I HN 0.206 nan 8.210 nan 0.000 0.484 316 L N -1.621 119.557 121.223 -0.075 0.000 2.858 316 L HA 0.190 4.530 4.340 0.000 0.000 0.251 316 L C 1.797 178.722 176.870 0.092 0.000 1.149 316 L CA -0.134 54.719 54.840 0.022 0.000 0.955 316 L CB -0.181 41.887 42.059 0.016 0.000 1.289 316 L HN 0.123 nan 8.230 nan 0.000 0.542 317 F N 1.944 121.784 119.950 -0.184 0.000 2.120 317 F HA -0.321 4.206 4.527 0.000 0.000 0.300 317 F C 2.517 177.983 175.800 -0.557 0.000 1.095 317 F CA 1.348 59.047 58.000 -0.502 0.000 1.249 317 F CB 0.030 38.499 39.000 -0.884 0.000 0.995 317 F HN 0.395 nan 8.300 nan 0.000 0.480 318 Q N 0.531 120.309 119.800 -0.038 0.000 2.541 318 Q HA -0.140 4.200 4.340 0.000 0.000 0.215 318 Q C 0.772 176.834 176.000 0.103 0.000 0.977 318 Q CA 1.091 56.986 55.803 0.153 0.000 0.934 318 Q CB -0.392 28.513 28.738 0.278 0.000 0.988 318 Q HN 0.501 nan 8.270 nan 0.000 0.521 319 E N 0.395 120.627 120.200 0.054 0.000 2.474 319 E HA 0.235 4.586 4.350 0.000 0.000 0.195 319 E C 0.127 176.739 176.600 0.020 0.000 1.039 319 E CA -0.032 56.396 56.400 0.046 0.000 0.881 319 E CB 0.626 30.354 29.700 0.046 0.000 0.970 319 E HN 0.452 nan 8.360 nan 0.000 0.486 320 A N 0.000 122.812 122.820 -0.013 0.000 2.254 320 A HA 0.000 4.320 4.320 0.000 0.000 0.244 320 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 320 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 320 A HN 0.000 nan 8.150 nan 0.000 0.486