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 2abm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRKLAAECF GTFWLVFGGC GSAVLAAGFP ELGIGFAGVA LAFGLTVLTM DATA SEQUENCE AFAVGHISGG HFNPAVTIGL WAGGRFPAKE VVGYVIAQVV GGIVAAALLY DATA SEQUENCE LIASGKTGFD AAASGFASNG YGEHSPGGYS MLSALVVELV LSAGFLLVIH DATA SEQUENCE GATDKFAPAG FAPIAIGLAL TLIHLISIPV TNTSVNPARS TAVAIFQGGW DATA SEQUENCE ALEQLWFFWV VPIVGGIIGG LIYRTLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 F N 2.351 122.320 119.950 0.032 0.000 2.027 2 F HA -0.205 4.329 4.527 0.011 0.000 0.297 2 F C 2.081 177.893 175.800 0.020 0.000 1.129 2 F CA 2.793 60.806 58.000 0.022 0.000 1.195 2 F CB -0.391 38.622 39.000 0.021 0.000 0.960 2 F HN 0.137 nan 8.300 nan 0.000 0.485 3 R N 0.540 121.196 120.500 0.259 0.000 2.162 3 R HA -0.271 4.076 4.340 0.012 0.000 0.245 3 R C 2.260 178.534 176.300 -0.045 0.000 1.129 3 R CA 2.386 58.558 56.100 0.120 0.000 0.940 3 R CB -0.822 29.555 30.300 0.130 0.000 0.875 3 R HN 0.389 nan 8.270 nan 0.000 0.437 4 K N 0.551 120.940 120.400 -0.017 0.000 2.020 4 K HA -0.164 4.163 4.320 0.012 0.000 0.212 4 K C 2.271 178.708 176.600 -0.272 0.000 1.050 4 K CA 1.534 57.782 56.287 -0.064 0.000 0.929 4 K CB -0.287 32.275 32.500 0.104 0.000 0.714 4 K HN 0.198 nan 8.250 nan 0.000 0.443 5 L N 0.137 121.188 121.223 -0.286 0.000 2.093 5 L HA -0.166 4.181 4.340 0.012 0.000 0.208 5 L C 2.598 179.219 176.870 -0.415 0.000 1.085 5 L CA 1.009 55.618 54.840 -0.384 0.000 0.755 5 L CB -0.573 41.300 42.059 -0.309 0.000 0.904 5 L HN 0.234 nan 8.230 nan 0.000 0.435 6 A N 0.164 122.687 122.820 -0.495 0.000 1.902 6 A HA -0.152 4.175 4.320 0.012 0.000 0.217 6 A C 2.565 180.142 177.584 -0.013 0.000 1.181 6 A CA 1.630 53.468 52.037 -0.332 0.000 0.623 6 A CB -0.645 18.210 19.000 -0.242 0.000 0.818 6 A HN 0.389 nan 8.150 nan 0.000 0.443 7 A N -0.363 122.433 122.820 -0.040 0.000 1.883 7 A HA -0.193 4.134 4.320 0.012 0.000 0.217 7 A C 1.937 179.569 177.584 0.080 0.000 1.186 7 A CA 1.813 53.873 52.037 0.038 0.000 0.624 7 A CB -0.454 18.530 19.000 -0.027 0.000 0.822 7 A HN 0.454 nan 8.150 nan 0.000 0.444 8 E N -0.953 119.188 120.200 -0.098 0.000 2.208 8 E HA -0.121 4.236 4.350 0.012 0.000 0.193 8 E C 2.052 178.641 176.600 -0.018 0.000 0.988 8 E CA 0.888 57.257 56.400 -0.052 0.000 0.828 8 E CB -0.595 28.819 29.700 -0.476 0.000 0.763 8 E HN 0.642 nan 8.360 nan 0.000 0.478 9 C N -0.269 118.935 119.300 -0.161 0.000 2.518 9 C HA -0.054 4.413 4.460 0.012 0.000 0.279 9 C C 2.498 177.365 174.990 -0.206 0.000 1.279 9 C CA 0.135 59.010 59.018 -0.238 0.000 1.703 9 C CB -1.224 26.234 27.740 -0.470 0.000 2.072 9 C HN 0.287 nan 8.230 nan 0.000 0.487 10 F N 1.707 121.606 119.950 -0.084 0.000 2.171 10 F HA 0.060 4.594 4.527 0.011 0.000 0.300 10 F C 2.502 178.261 175.800 -0.068 0.000 1.090 10 F CA 1.603 59.550 58.000 -0.087 0.000 1.293 10 F CB -1.317 37.569 39.000 -0.190 0.000 1.013 10 F HN 0.359 nan 8.300 nan 0.000 0.486 11 G N -0.324 108.424 108.800 -0.087 0.000 2.545 11 G HA2 -0.278 3.689 3.960 0.012 0.000 0.217 11 G HA3 -0.278 3.689 3.960 0.012 0.000 0.217 11 G C 1.731 176.362 174.900 -0.449 0.000 1.218 11 G CA 1.743 46.389 45.100 -0.757 0.000 0.787 11 G HN 0.312 nan 8.290 nan 0.000 0.571 12 T N 0.869 115.356 114.554 -0.111 0.000 2.746 12 T HA -0.138 4.219 4.350 0.012 0.000 0.267 12 T C 1.950 176.721 174.700 0.119 0.000 1.039 12 T CA 1.276 63.421 62.100 0.075 0.000 1.142 12 T CB -0.327 68.625 68.868 0.140 0.000 0.866 12 T HN 0.263 nan 8.240 nan 0.000 0.444 13 F N 0.842 120.800 119.950 0.015 0.000 2.091 13 F HA -0.137 4.397 4.527 0.011 0.000 0.299 13 F C 2.241 178.128 175.800 0.144 0.000 1.103 13 F CA 1.222 59.257 58.000 0.058 0.000 1.228 13 F CB -0.444 38.567 39.000 0.018 0.000 0.984 13 F HN 0.277 nan 8.300 nan 0.000 0.477 14 W N 1.214 122.637 121.300 0.205 0.000 2.355 14 W HA -0.245 4.423 4.660 0.013 0.000 0.309 14 W C 2.317 178.806 176.519 -0.050 0.000 1.206 14 W CA 1.707 59.101 57.345 0.082 0.000 1.284 14 W CB -0.647 28.820 29.460 0.012 0.000 1.145 14 W HN 0.243 nan 8.180 nan 0.000 0.502 15 L N 0.560 121.825 121.223 0.070 0.000 1.955 15 L HA -0.288 4.059 4.340 0.012 0.000 0.213 15 L C 2.339 179.120 176.870 -0.149 0.000 1.072 15 L CA 2.199 57.030 54.840 -0.014 0.000 0.755 15 L CB -1.116 41.016 42.059 0.122 0.000 0.888 15 L HN -0.196 nan 8.230 nan 0.000 0.432 16 V N -0.221 119.632 119.914 -0.103 0.000 2.233 16 V HA -0.362 3.765 4.120 0.012 0.000 0.247 16 V C 2.259 178.137 176.094 -0.361 0.000 1.050 16 V CA 2.428 64.620 62.300 -0.180 0.000 1.010 16 V CB -0.907 30.826 31.823 -0.149 0.000 0.637 16 V HN 0.529 nan 8.190 nan 0.000 0.444 17 F N 1.597 121.201 119.950 -0.577 0.000 2.063 17 F HA -0.202 4.332 4.527 0.012 0.000 0.298 17 F C 2.203 177.631 175.800 -0.620 0.000 1.109 17 F CA 2.146 59.768 58.000 -0.630 0.000 1.212 17 F CB -0.798 37.749 39.000 -0.755 0.000 0.973 17 F HN 0.154 nan 8.300 nan 0.000 0.480 18 G N -0.967 107.512 108.800 -0.535 0.000 2.394 18 G HA2 -0.100 3.867 3.960 0.012 0.000 0.214 18 G HA3 -0.100 3.867 3.960 0.012 0.000 0.214 18 G C 1.856 176.294 174.900 -0.770 0.000 1.176 18 G CA 0.629 45.330 45.100 -0.664 0.000 0.786 18 G HN 0.639 nan 8.290 nan 0.000 0.533 19 G N 0.457 108.656 108.800 -1.002 0.000 2.604 19 G HA2 -0.275 3.692 3.960 0.012 0.000 0.216 19 G HA3 -0.275 3.692 3.960 0.012 0.000 0.216 19 G C 1.780 175.889 174.900 -1.319 0.000 1.265 19 G CA 1.474 45.358 45.100 -2.026 0.000 0.804 19 G HN 0.440 nan 8.290 nan 0.000 0.579 20 C N 1.199 120.073 119.300 -0.709 0.000 2.472 20 C HA 0.218 4.685 4.460 0.012 0.000 0.278 20 C C 3.021 177.731 174.990 -0.466 0.000 1.447 20 C CA -0.040 58.739 59.018 -0.398 0.000 1.773 20 C CB -1.188 26.318 27.740 -0.391 0.000 1.793 20 C HN 0.558 nan 8.230 nan 0.000 0.544 21 G N 1.709 110.152 108.800 -0.596 0.000 2.434 21 G HA2 -0.185 3.782 3.960 0.012 0.000 0.214 21 G HA3 -0.185 3.782 3.960 0.012 0.000 0.214 21 G C 1.785 176.442 174.900 -0.405 0.000 1.202 21 G CA 1.275 46.016 45.100 -0.598 0.000 0.788 21 G HN 0.620 nan 8.290 nan 0.000 0.539 22 S N 1.511 116.972 115.700 -0.399 0.000 2.382 22 S HA 0.055 4.532 4.470 0.012 0.000 0.228 22 S C 2.611 177.115 174.600 -0.159 0.000 1.027 22 S CA 1.596 59.640 58.200 -0.261 0.000 0.991 22 S CB -0.581 62.458 63.200 -0.269 0.000 0.823 22 S HN 0.624 nan 8.310 nan 0.000 0.469 23 A N 1.677 124.392 122.820 -0.176 0.000 1.865 23 A HA -0.010 4.317 4.320 0.012 0.000 0.217 23 A C 2.459 180.039 177.584 -0.007 0.000 1.191 23 A CA 2.055 54.070 52.037 -0.036 0.000 0.623 23 A CB -1.179 17.813 19.000 -0.013 0.000 0.826 23 A HN 0.466 nan 8.150 nan 0.000 0.444 24 V N -0.493 119.381 119.914 -0.068 0.000 2.273 24 V HA -0.121 4.006 4.120 0.012 0.000 0.242 24 V C 2.445 178.553 176.094 0.024 0.000 1.035 24 V CA 1.517 63.828 62.300 0.019 0.000 1.013 24 V CB -0.735 31.101 31.823 0.021 0.000 0.652 24 V HN 0.437 nan 8.190 nan 0.000 0.452 25 L N 0.199 121.385 121.223 -0.062 0.000 2.093 25 L HA 0.072 4.419 4.340 0.012 0.000 0.208 25 L C 2.053 178.938 176.870 0.025 0.000 1.085 25 L CA 2.268 57.082 54.840 -0.042 0.000 0.755 25 L CB -1.350 40.628 42.059 -0.135 0.000 0.904 25 L HN 0.401 nan 8.230 nan 0.000 0.435 26 A N -2.291 120.525 122.820 -0.006 0.000 2.545 26 A HA 0.589 4.916 4.320 0.012 0.000 0.263 26 A C 2.025 179.649 177.584 0.065 0.000 1.202 26 A CA 0.565 52.615 52.037 0.021 0.000 0.959 26 A CB -0.094 18.856 19.000 -0.083 0.000 1.124 26 A HN 0.198 nan 8.150 nan 0.000 0.543 27 A N -0.087 122.775 122.820 0.070 0.000 1.855 27 A HA 0.344 4.671 4.320 0.012 0.000 0.213 27 A C 1.881 179.511 177.584 0.078 0.000 1.195 27 A CA 1.458 53.543 52.037 0.079 0.000 0.610 27 A CB -0.768 18.303 19.000 0.118 0.000 0.837 27 A HN 0.859 nan 8.150 nan 0.000 0.444 28 G N -1.376 107.472 108.800 0.080 0.000 3.609 28 G HA2 0.361 4.328 3.960 0.012 0.000 0.280 28 G HA3 0.361 4.328 3.960 0.012 0.000 0.280 28 G C 0.019 174.961 174.900 0.071 0.000 1.155 28 G CA -0.563 44.563 45.100 0.045 0.000 0.876 28 G HN 0.269 nan 8.290 nan 0.000 0.535 29 F N 1.349 121.289 119.950 -0.017 0.000 2.623 29 F HA 0.124 4.651 4.527 -0.001 0.000 0.386 29 F C -0.415 175.374 175.800 -0.018 0.000 1.068 29 F CA -1.079 56.911 58.000 -0.016 0.000 1.265 29 F CB 0.704 39.692 39.000 -0.021 0.000 1.026 29 F HN 0.090 nan 8.300 nan 0.000 0.568 30 P HA -0.334 nan 4.420 nan 0.000 0.235 30 P C 0.974 178.232 177.300 -0.070 0.000 0.775 30 P CA 2.447 65.355 63.100 -0.320 0.000 1.099 30 P CB 0.115 31.500 31.700 -0.525 0.000 0.733 31 E N -1.994 118.225 120.200 0.032 0.000 2.389 31 E HA 0.102 4.459 4.350 0.012 0.000 0.199 31 E C 1.371 178.047 176.600 0.127 0.000 0.978 31 E CA 0.298 56.743 56.400 0.075 0.000 0.912 31 E CB -0.225 29.507 29.700 0.054 0.000 0.907 31 E HN 0.126 nan 8.360 nan 0.000 0.494 32 L N -0.260 121.111 121.223 0.246 0.000 2.857 32 L HA 0.433 4.780 4.340 0.012 0.000 0.249 32 L C 1.101 178.043 176.870 0.119 0.000 1.172 32 L CA -0.360 54.564 54.840 0.141 0.000 0.980 32 L CB 0.459 42.565 42.059 0.078 0.000 1.299 32 L HN 0.010 nan 8.230 nan 0.000 0.535 33 G N 1.276 110.200 108.800 0.206 0.000 2.707 33 G HA2 -0.005 3.962 3.960 0.012 0.000 0.231 33 G HA3 -0.005 3.962 3.960 0.012 0.000 0.231 33 G C 0.932 175.867 174.900 0.058 0.000 1.246 33 G CA -0.040 45.155 45.100 0.159 0.000 0.852 33 G HN 0.475 nan 8.290 nan 0.000 0.584 34 I N -0.485 120.108 120.570 0.038 0.000 3.812 34 I HA 0.402 4.579 4.170 0.012 0.000 0.320 34 I C 1.306 177.446 176.117 0.039 0.000 1.276 34 I CA 0.164 61.476 61.300 0.021 0.000 1.164 34 I CB -0.779 37.221 38.000 -0.001 0.000 1.009 34 I HN 0.905 nan 8.210 nan 0.000 0.431 35 G N 1.662 110.480 108.800 0.030 0.000 2.649 35 G HA2 -0.337 3.630 3.960 0.012 0.000 0.281 35 G HA3 -0.337 3.630 3.960 0.012 0.000 0.281 35 G C 0.094 175.089 174.900 0.158 0.000 1.325 35 G CA 0.480 45.583 45.100 0.006 0.000 0.916 35 G HN 0.220 nan 8.290 nan 0.000 0.562 36 F N 0.663 120.636 119.950 0.039 0.000 2.146 36 F HA 0.068 4.602 4.527 0.012 0.000 0.298 36 F C 3.162 178.991 175.800 0.048 0.000 1.096 36 F CA 1.842 59.871 58.000 0.049 0.000 1.275 36 F CB -1.365 37.663 39.000 0.046 0.000 1.008 36 F HN 0.629 nan 8.300 nan 0.000 0.480 37 A N -0.049 122.922 122.820 0.252 0.000 2.070 37 A HA 0.005 4.332 4.320 0.012 0.000 0.220 37 A C 2.540 180.182 177.584 0.097 0.000 1.159 37 A CA 1.589 53.713 52.037 0.145 0.000 0.656 37 A CB -1.383 17.681 19.000 0.106 0.000 0.800 37 A HN 0.398 nan 8.150 nan 0.000 0.453 38 G N -0.648 108.207 108.800 0.092 0.000 2.404 38 G HA2 -0.013 3.954 3.960 0.012 0.000 0.213 38 G HA3 -0.013 3.954 3.960 0.012 0.000 0.213 38 G C 1.450 176.365 174.900 0.025 0.000 1.189 38 G CA 0.979 46.104 45.100 0.042 0.000 0.796 38 G HN 0.263 nan 8.290 nan 0.000 0.532 39 V N 1.917 121.871 119.914 0.066 0.000 2.392 39 V HA -0.184 3.943 4.120 0.012 0.000 0.249 39 V C 3.323 179.452 176.094 0.059 0.000 1.059 39 V CA 2.029 64.363 62.300 0.057 0.000 1.051 39 V CB -0.914 31.009 31.823 0.168 0.000 0.658 39 V HN 0.472 nan 8.190 nan 0.000 0.455 40 A N 0.028 122.888 122.820 0.067 0.000 1.865 40 A HA -0.212 4.115 4.320 0.012 0.000 0.217 40 A C 2.170 179.738 177.584 -0.027 0.000 1.191 40 A CA 2.233 54.281 52.037 0.018 0.000 0.623 40 A CB -0.643 18.416 19.000 0.098 0.000 0.826 40 A HN 0.442 nan 8.150 nan 0.000 0.444 41 L N -0.145 121.082 121.223 0.007 0.000 1.955 41 L HA -0.084 4.263 4.340 0.012 0.000 0.213 41 L C 2.684 179.536 176.870 -0.030 0.000 1.072 41 L CA 2.456 57.299 54.840 0.005 0.000 0.755 41 L CB -1.392 40.674 42.059 0.012 0.000 0.888 41 L HN 0.439 nan 8.230 nan 0.000 0.432 42 A N -0.399 122.372 122.820 -0.081 0.000 1.883 42 A HA -0.366 3.961 4.320 0.012 0.000 0.222 42 A C 2.188 179.655 177.584 -0.195 0.000 1.339 42 A CA 2.809 54.739 52.037 -0.177 0.000 0.692 42 A CB -1.641 17.183 19.000 -0.294 0.000 0.845 42 A HN 0.519 nan 8.150 nan 0.000 0.467 43 F N 0.008 119.785 119.950 -0.288 0.000 2.063 43 F HA -0.224 4.311 4.527 0.013 0.000 0.298 43 F C 2.745 178.453 175.800 -0.154 0.000 1.105 43 F CA 1.878 59.688 58.000 -0.316 0.000 1.215 43 F CB -1.120 37.447 39.000 -0.722 0.000 0.972 43 F HN 0.316 nan 8.300 nan 0.000 0.483 44 G N -0.120 108.722 108.800 0.070 0.000 2.476 44 G HA2 -0.246 3.721 3.960 0.012 0.000 0.218 44 G HA3 -0.246 3.721 3.960 0.012 0.000 0.218 44 G C 1.756 176.734 174.900 0.131 0.000 1.164 44 G CA 1.106 46.274 45.100 0.112 0.000 0.768 44 G HN 0.354 nan 8.290 nan 0.000 0.560 45 L N 1.208 122.485 121.223 0.090 0.000 2.079 45 L HA -0.131 4.216 4.340 0.012 0.000 0.210 45 L C 3.380 180.359 176.870 0.183 0.000 1.081 45 L CA 1.804 56.718 54.840 0.124 0.000 0.752 45 L CB -1.050 41.057 42.059 0.080 0.000 0.896 45 L HN 0.495 nan 8.230 nan 0.000 0.433 46 T N -3.086 111.539 114.554 0.118 0.000 2.759 46 T HA -0.132 4.225 4.350 0.012 0.000 0.269 46 T C 1.704 176.596 174.700 0.320 0.000 1.042 46 T CA 1.419 63.643 62.100 0.206 0.000 1.140 46 T CB -0.549 68.301 68.868 -0.031 0.000 0.864 46 T HN 0.131 nan 8.240 nan 0.000 0.455 47 V N 1.040 121.122 119.914 0.280 0.000 2.649 47 V HA 0.177 4.304 4.120 0.012 0.000 0.248 47 V C 2.535 178.792 176.094 0.272 0.000 1.054 47 V CA 1.080 63.594 62.300 0.356 0.000 1.073 47 V CB -0.538 31.507 31.823 0.370 0.000 0.699 47 V HN 0.475 nan 8.190 nan 0.000 0.463 48 L N 0.729 122.076 121.223 0.206 0.000 2.056 48 L HA -0.158 4.189 4.340 0.012 0.000 0.207 48 L C 2.718 179.707 176.870 0.198 0.000 1.078 48 L CA 2.373 57.293 54.840 0.134 0.000 0.749 48 L CB -0.430 41.736 42.059 0.179 0.000 0.901 48 L HN 0.590 nan 8.230 nan 0.000 0.433 49 T N -3.032 111.693 114.554 0.285 0.000 2.857 49 T HA -0.198 4.159 4.350 0.012 0.000 0.266 49 T C 1.749 176.579 174.700 0.217 0.000 1.048 49 T CA 1.198 63.483 62.100 0.309 0.000 1.139 49 T CB -0.293 68.753 68.868 0.297 0.000 0.874 49 T HN 0.216 nan 8.240 nan 0.000 0.455 50 M N 1.843 121.553 119.600 0.183 0.000 2.254 50 M HA 0.428 4.915 4.480 0.012 0.000 0.265 50 M C 2.424 178.904 176.300 0.301 0.000 1.066 50 M CA 0.742 56.082 55.300 0.067 0.000 1.123 50 M CB -0.908 31.578 32.600 -0.190 0.000 1.388 50 M HN 0.419 nan 8.290 nan 0.000 0.425 51 A N -0.703 122.328 122.820 0.352 0.000 1.902 51 A HA -0.140 4.187 4.320 0.012 0.000 0.217 51 A C 1.916 179.564 177.584 0.106 0.000 1.181 51 A CA 1.552 53.707 52.037 0.197 0.000 0.623 51 A CB -1.015 17.959 19.000 -0.044 0.000 0.818 51 A HN 0.443 nan 8.150 nan 0.000 0.443 52 F N 0.129 120.170 119.950 0.152 0.000 2.060 52 F HA -0.026 4.507 4.527 0.011 0.000 0.295 52 F C 2.871 178.765 175.800 0.156 0.000 1.120 52 F CA 0.768 58.839 58.000 0.118 0.000 1.205 52 F CB -1.043 37.995 39.000 0.064 0.000 0.986 52 F HN 0.253 nan 8.300 nan 0.000 0.470 53 A N 0.034 123.033 122.820 0.298 0.000 1.859 53 A HA -0.196 4.131 4.320 0.012 0.000 0.217 53 A C 2.064 179.723 177.584 0.125 0.000 1.198 53 A CA 3.251 55.384 52.037 0.160 0.000 0.629 53 A CB -1.286 17.708 19.000 -0.009 0.000 0.830 53 A HN 0.348 nan 8.150 nan 0.000 0.446 54 V N -3.644 116.301 119.914 0.052 0.000 3.556 54 V HA 0.412 4.539 4.120 0.012 0.000 0.287 54 V C 1.987 178.031 176.094 -0.083 0.000 1.422 54 V CA 0.754 62.989 62.300 -0.110 0.000 1.038 54 V CB -0.648 31.162 31.823 -0.021 0.000 0.850 54 V HN 0.454 nan 8.190 nan 0.000 0.437 55 G N 2.321 111.178 108.800 0.095 0.000 2.505 55 G HA2 -0.348 3.619 3.960 0.012 0.000 0.220 55 G HA3 -0.348 3.619 3.960 0.012 0.000 0.220 55 G C 1.245 176.162 174.900 0.027 0.000 1.145 55 G CA 1.762 46.898 45.100 0.061 0.000 0.761 55 G HN 0.987 nan 8.290 nan 0.000 0.571 56 H N -0.378 118.735 119.070 0.072 0.000 2.568 56 H HA 0.190 4.753 4.556 0.011 0.000 0.281 56 H C 1.729 177.094 175.328 0.063 0.000 1.028 56 H CA 0.618 56.702 56.048 0.060 0.000 1.199 56 H CB 0.014 29.811 29.762 0.058 0.000 1.352 56 H HN 0.347 nan 8.280 nan 0.000 0.605 57 I N -0.053 120.384 120.570 -0.221 0.000 3.196 57 I HA 0.017 4.194 4.170 0.012 0.000 0.248 57 I C 2.045 178.165 176.117 0.005 0.000 1.105 57 I CA 0.903 62.129 61.300 -0.124 0.000 1.482 57 I CB -0.950 36.934 38.000 -0.192 0.000 1.400 57 I HN 0.507 nan 8.210 nan 0.000 0.464 58 S N 0.954 116.656 115.700 0.003 0.000 2.702 58 S HA 0.292 4.769 4.470 0.012 0.000 0.166 58 S C 1.395 176.065 174.600 0.118 0.000 1.143 58 S CA 0.547 58.808 58.200 0.101 0.000 1.904 58 S CB -0.436 62.717 63.200 -0.079 0.000 0.492 58 S HN 0.329 nan 8.310 nan 0.000 0.431 59 G N -1.681 107.163 108.800 0.073 0.000 3.581 59 G HA2 0.485 4.452 3.960 0.012 0.000 0.248 59 G HA3 0.485 4.452 3.960 0.012 0.000 0.248 59 G C 0.779 175.705 174.900 0.043 0.000 1.037 59 G CA 0.289 45.471 45.100 0.136 0.000 0.902 59 G HN 1.730 nan 8.290 nan 0.000 0.512 60 G N 0.348 109.025 108.800 -0.205 0.000 2.182 60 G HA2 -0.279 3.688 3.960 0.012 0.000 0.248 60 G HA3 -0.279 3.688 3.960 0.012 0.000 0.248 60 G C 0.736 175.023 174.900 -1.022 0.000 1.042 60 G CA 0.685 45.324 45.100 -0.770 0.000 0.775 60 G HN 0.621 nan 8.290 nan 0.000 0.501 61 H N -0.799 117.741 119.070 -0.883 0.000 2.265 61 H HA 0.082 4.644 4.556 0.011 0.000 0.305 61 H C 1.947 177.037 175.328 -0.397 0.000 1.054 61 H CA 0.916 56.663 56.048 -0.502 0.000 1.296 61 H CB -0.094 29.557 29.762 -0.185 0.000 1.395 61 H HN 0.676 nan 8.280 nan 0.000 0.502 62 F N -0.098 119.961 119.950 0.182 0.000 3.006 62 F HA -0.248 4.287 4.527 0.013 0.000 0.289 62 F C 0.299 176.173 175.800 0.122 0.000 0.772 62 F CA 0.158 58.233 58.000 0.126 0.000 1.162 62 F CB -1.373 37.715 39.000 0.146 0.000 1.382 62 F HN 0.309 nan 8.300 nan 0.000 0.406 63 N N -0.407 118.436 118.700 0.239 0.000 2.455 63 N HA 0.270 5.016 4.740 0.012 0.000 0.285 63 N C -2.324 173.252 175.510 0.110 0.000 1.080 63 N CA -1.673 51.467 53.050 0.149 0.000 0.932 63 N CB 2.364 40.951 38.487 0.166 0.000 1.610 63 N HN -0.384 nan 8.380 nan 0.000 0.493 64 P HA 0.006 nan 4.420 nan 0.000 0.216 64 P C 0.876 178.219 177.300 0.073 0.000 1.153 64 P CA 1.420 64.569 63.100 0.081 0.000 0.848 64 P CB 0.262 31.971 31.700 0.014 0.000 0.787 65 A N -0.913 121.923 122.820 0.027 0.000 2.172 65 A HA -0.072 4.255 4.320 0.012 0.000 0.216 65 A C 2.094 179.706 177.584 0.047 0.000 1.154 65 A CA 1.249 53.315 52.037 0.048 0.000 0.701 65 A CB -1.382 17.631 19.000 0.021 0.000 0.789 65 A HN 0.064 nan 8.150 nan 0.000 0.465 66 V N -1.349 118.570 119.914 0.009 0.000 2.992 66 V HA -0.082 4.045 4.120 0.012 0.000 0.250 66 V C 2.508 178.449 176.094 -0.255 0.000 1.090 66 V CA 2.030 64.253 62.300 -0.127 0.000 1.101 66 V CB -0.392 31.327 31.823 -0.173 0.000 0.743 66 V HN 0.539 nan 8.190 nan 0.000 0.468 67 T N 0.376 114.885 114.554 -0.075 0.000 2.896 67 T HA 0.051 4.408 4.350 0.012 0.000 0.263 67 T C 1.785 176.519 174.700 0.056 0.000 1.050 67 T CA 1.305 63.388 62.100 -0.028 0.000 1.140 67 T CB -0.087 68.886 68.868 0.175 0.000 0.877 67 T HN 0.312 nan 8.240 nan 0.000 0.457 68 I N 0.981 121.629 120.570 0.129 0.000 2.500 68 I HA 0.043 4.220 4.170 0.012 0.000 0.252 68 I C 2.775 179.097 176.117 0.342 0.000 1.142 68 I CA 0.775 62.222 61.300 0.245 0.000 1.451 68 I CB -0.452 37.657 38.000 0.182 0.000 1.093 68 I HN 0.270 nan 8.210 nan 0.000 0.430 69 G N 1.092 110.002 108.800 0.184 0.000 2.402 69 G HA2 -0.145 3.822 3.960 0.012 0.000 0.216 69 G HA3 -0.145 3.822 3.960 0.012 0.000 0.216 69 G C 1.685 176.722 174.900 0.228 0.000 1.162 69 G CA 0.270 45.475 45.100 0.176 0.000 0.777 69 G HN 0.237 nan 8.290 nan 0.000 0.539 70 L N -0.866 120.409 121.223 0.086 0.000 2.275 70 L HA 0.006 4.353 4.340 0.012 0.000 0.215 70 L C 2.486 179.474 176.870 0.197 0.000 1.119 70 L CA 0.713 55.536 54.840 -0.029 0.000 0.790 70 L CB -0.185 41.685 42.059 -0.314 0.000 0.919 70 L HN 0.538 nan 8.230 nan 0.000 0.443 71 W N 0.673 122.052 121.300 0.131 0.000 2.408 71 W HA -0.119 4.548 4.660 0.012 0.000 0.311 71 W C 2.435 179.030 176.519 0.127 0.000 1.190 71 W CA 1.270 58.719 57.345 0.174 0.000 1.321 71 W CB -0.332 29.241 29.460 0.188 0.000 1.143 71 W HN 0.022 nan 8.180 nan 0.000 0.501 72 A N 0.672 123.400 122.820 -0.154 0.000 2.070 72 A HA 0.012 4.339 4.320 0.012 0.000 0.220 72 A C 2.069 179.493 177.584 -0.267 0.000 1.159 72 A CA 1.606 53.321 52.037 -0.537 0.000 0.656 72 A CB -1.522 17.382 19.000 -0.160 0.000 0.800 72 A HN 0.483 nan 8.150 nan 0.000 0.453 73 G N -1.979 106.822 108.800 0.001 0.000 2.985 73 G HA2 0.354 4.321 3.960 0.012 0.000 0.209 73 G HA3 0.354 4.321 3.960 0.012 0.000 0.209 73 G C 1.176 176.130 174.900 0.090 0.000 1.165 73 G CA 0.456 45.657 45.100 0.169 0.000 0.776 73 G HN 1.552 nan 8.290 nan 0.000 0.541 74 G N -0.117 108.644 108.800 -0.064 0.000 2.168 74 G HA2 -0.317 3.650 3.960 0.012 0.000 0.263 74 G HA3 -0.317 3.650 3.960 0.012 0.000 0.263 74 G C 1.258 176.164 174.900 0.010 0.000 0.977 74 G CA 0.872 45.934 45.100 -0.063 0.000 0.659 74 G HN 0.513 nan 8.290 nan 0.000 0.533 75 R N -1.100 119.425 120.500 0.042 0.000 2.140 75 R HA 0.452 4.799 4.340 0.012 0.000 0.213 75 R C 0.965 177.350 176.300 0.142 0.000 1.059 75 R CA 0.517 56.634 56.100 0.028 0.000 1.000 75 R CB 0.048 30.273 30.300 -0.124 0.000 0.910 75 R HN 0.446 nan 8.270 nan 0.000 0.455 76 F N 0.611 120.570 119.950 0.015 0.000 2.458 76 F HA 0.465 5.000 4.527 0.012 0.000 0.330 76 F C -2.132 173.751 175.800 0.138 0.000 1.082 76 F CA -3.062 54.972 58.000 0.057 0.000 0.995 76 F CB 1.581 40.635 39.000 0.089 0.000 1.170 76 F HN -0.182 nan 8.300 nan 0.000 0.478 77 P HA 0.170 nan 4.420 nan 0.000 0.276 77 P C -0.481 176.630 177.300 -0.314 0.000 1.243 77 P CA 0.103 62.964 63.100 -0.399 0.000 0.768 77 P CB 1.426 32.806 31.700 -0.534 0.000 0.856 78 A N 4.302 127.133 122.820 0.019 0.000 2.121 78 A HA -0.181 4.146 4.320 0.012 0.000 0.218 78 A C 1.681 179.170 177.584 -0.158 0.000 1.154 78 A CA 1.360 53.348 52.037 -0.082 0.000 0.679 78 A CB -0.656 18.397 19.000 0.088 0.000 0.795 78 A HN 0.490 nan 8.150 nan 0.000 0.458 79 K N 0.093 120.404 120.400 -0.148 0.000 1.973 79 K HA -0.117 4.210 4.320 0.012 0.000 0.210 79 K C 1.604 178.132 176.600 -0.119 0.000 1.045 79 K CA 1.578 57.795 56.287 -0.117 0.000 0.937 79 K CB -0.263 32.175 32.500 -0.103 0.000 0.721 79 K HN 0.531 nan 8.250 nan 0.000 0.438 80 E N 1.106 121.177 120.200 -0.216 0.000 2.472 80 E HA -0.101 4.256 4.350 0.012 0.000 0.200 80 E C 1.786 178.430 176.600 0.072 0.000 1.046 80 E CA 0.231 56.559 56.400 -0.120 0.000 0.871 80 E CB -0.053 29.475 29.700 -0.287 0.000 0.806 80 E HN 0.061 nan 8.360 nan 0.000 0.533 81 V N 0.704 120.656 119.914 0.063 0.000 2.220 81 V HA -0.303 3.824 4.120 0.012 0.000 0.246 81 V C 2.306 178.510 176.094 0.183 0.000 1.049 81 V CA 1.642 64.077 62.300 0.226 0.000 1.003 81 V CB -0.536 31.306 31.823 0.031 0.000 0.634 81 V HN 0.169 nan 8.190 nan 0.000 0.444 82 V N 0.781 120.746 119.914 0.084 0.000 2.250 82 V HA -0.304 3.823 4.120 0.012 0.000 0.250 82 V C 2.622 178.798 176.094 0.138 0.000 1.060 82 V CA 2.487 64.841 62.300 0.090 0.000 1.030 82 V CB -1.615 30.231 31.823 0.039 0.000 0.643 82 V HN 0.663 nan 8.190 nan 0.000 0.445 83 G N -1.770 107.120 108.800 0.151 0.000 2.514 83 G HA2 -0.341 3.626 3.960 0.012 0.000 0.217 83 G HA3 -0.341 3.626 3.960 0.012 0.000 0.217 83 G C 1.432 176.448 174.900 0.194 0.000 1.198 83 G CA 1.378 46.571 45.100 0.154 0.000 0.780 83 G HN 0.479 nan 8.290 nan 0.000 0.565 84 Y N 0.784 121.126 120.300 0.070 0.000 2.102 84 Y HA -0.202 4.355 4.550 0.012 0.000 0.280 84 Y C 3.190 179.123 175.900 0.056 0.000 1.178 84 Y CA 1.418 59.542 58.100 0.039 0.000 1.146 84 Y CB -0.711 37.763 38.460 0.023 0.000 0.968 84 Y HN 0.056 nan 8.280 nan 0.000 0.504 85 V N -0.081 119.984 119.914 0.252 0.000 2.295 85 V HA -0.320 3.807 4.120 0.012 0.000 0.246 85 V C 2.296 178.495 176.094 0.175 0.000 1.049 85 V CA 1.939 64.367 62.300 0.213 0.000 1.024 85 V CB -0.759 31.204 31.823 0.235 0.000 0.648 85 V HN 0.352 nan 8.190 nan 0.000 0.447 86 I N 0.585 121.238 120.570 0.139 0.000 2.076 86 I HA -0.300 3.877 4.170 0.012 0.000 0.237 86 I C 2.802 178.959 176.117 0.067 0.000 1.059 86 I CA 1.740 63.102 61.300 0.102 0.000 1.317 86 I CB -0.818 37.223 38.000 0.069 0.000 1.037 86 I HN 0.309 nan 8.210 nan 0.000 0.398 87 A N 0.362 123.194 122.820 0.019 0.000 1.940 87 A HA -0.344 3.983 4.320 0.012 0.000 0.221 87 A C 2.200 179.770 177.584 -0.024 0.000 1.190 87 A CA 2.349 54.355 52.037 -0.053 0.000 0.647 87 A CB -0.884 18.030 19.000 -0.143 0.000 0.821 87 A HN 0.600 nan 8.150 nan 0.000 0.457 88 Q N -0.832 118.988 119.800 0.033 0.000 2.079 88 Q HA -0.074 4.273 4.340 0.012 0.000 0.200 88 Q C 2.131 178.189 176.000 0.095 0.000 0.974 88 Q CA 1.585 57.435 55.803 0.079 0.000 0.840 88 Q CB -0.374 28.436 28.738 0.120 0.000 0.898 88 Q HN 0.521 nan 8.270 nan 0.000 0.430 89 V N 0.328 120.315 119.914 0.122 0.000 2.427 89 V HA -0.203 3.924 4.120 0.012 0.000 0.248 89 V C 2.209 178.378 176.094 0.124 0.000 1.051 89 V CA 1.275 63.666 62.300 0.152 0.000 1.048 89 V CB -0.476 31.480 31.823 0.223 0.000 0.666 89 V HN 0.173 nan 8.190 nan 0.000 0.456 90 V N 1.161 121.128 119.914 0.087 0.000 2.307 90 V HA -0.158 3.969 4.120 0.012 0.000 0.245 90 V C 2.690 178.831 176.094 0.078 0.000 1.045 90 V CA 2.244 64.584 62.300 0.068 0.000 1.024 90 V CB -1.417 30.416 31.823 0.018 0.000 0.651 90 V HN 0.594 nan 8.190 nan 0.000 0.449 91 G N -0.005 108.826 108.800 0.052 0.000 2.440 91 G HA2 -0.174 3.793 3.960 0.012 0.000 0.218 91 G HA3 -0.174 3.793 3.960 0.012 0.000 0.218 91 G C 1.626 176.639 174.900 0.189 0.000 1.154 91 G CA 0.989 46.153 45.100 0.106 0.000 0.767 91 G HN 0.591 nan 8.290 nan 0.000 0.552 92 G N 1.072 109.945 108.800 0.122 0.000 2.418 92 G HA2 -0.156 3.811 3.960 0.012 0.000 0.217 92 G HA3 -0.156 3.811 3.960 0.012 0.000 0.217 92 G C 1.658 176.622 174.900 0.107 0.000 1.158 92 G CA 0.919 46.069 45.100 0.082 0.000 0.771 92 G HN 0.322 nan 8.290 nan 0.000 0.545 93 I N 1.004 121.676 120.570 0.171 0.000 2.179 93 I HA -0.107 4.070 4.170 0.012 0.000 0.242 93 I C 2.964 179.240 176.117 0.264 0.000 1.088 93 I CA 0.700 62.156 61.300 0.259 0.000 1.357 93 I CB -1.324 36.811 38.000 0.225 0.000 1.051 93 I HN 0.025 nan 8.210 nan 0.000 0.409 94 V N 1.519 121.578 119.914 0.241 0.000 2.469 94 V HA -0.270 3.857 4.120 0.012 0.000 0.251 94 V C 2.785 179.067 176.094 0.313 0.000 1.064 94 V CA 1.780 64.258 62.300 0.297 0.000 1.066 94 V CB -1.087 30.925 31.823 0.315 0.000 0.667 94 V HN 0.470 nan 8.190 nan 0.000 0.461 95 A N -0.076 122.800 122.820 0.094 0.000 1.854 95 A HA 0.014 4.341 4.320 0.012 0.000 0.214 95 A C 2.412 179.904 177.584 -0.153 0.000 1.192 95 A CA 1.659 53.479 52.037 -0.361 0.000 0.611 95 A CB -0.798 17.806 19.000 -0.659 0.000 0.832 95 A HN 0.547 nan 8.150 nan 0.000 0.442 96 A N -0.203 122.515 122.820 -0.169 0.000 2.019 96 A HA 0.211 4.538 4.320 0.012 0.000 0.219 96 A C 2.397 179.638 177.584 -0.571 0.000 1.164 96 A CA 1.860 53.689 52.037 -0.346 0.000 0.644 96 A CB -0.827 17.995 19.000 -0.297 0.000 0.805 96 A HN 0.957 nan 8.150 nan 0.000 0.449 97 A N 0.023 122.661 122.820 -0.304 0.000 1.858 97 A HA -0.045 4.282 4.320 0.012 0.000 0.216 97 A C 2.163 179.769 177.584 0.036 0.000 1.190 97 A CA 1.513 53.501 52.037 -0.081 0.000 0.617 97 A CB -0.579 18.577 19.000 0.260 0.000 0.827 97 A HN 0.465 nan 8.150 nan 0.000 0.443 98 L N -1.078 120.218 121.223 0.123 0.000 2.027 98 L HA -0.130 4.217 4.340 0.012 0.000 0.206 98 L C 2.558 179.512 176.870 0.140 0.000 1.074 98 L CA 1.034 55.991 54.840 0.194 0.000 0.745 98 L CB -0.676 41.580 42.059 0.328 0.000 0.898 98 L HN 0.452 nan 8.230 nan 0.000 0.433 99 L N -0.222 121.039 121.223 0.063 0.000 1.997 99 L HA -0.322 4.025 4.340 0.012 0.000 0.216 99 L C 2.498 179.370 176.870 0.002 0.000 1.074 99 L CA 2.041 56.816 54.840 -0.109 0.000 0.763 99 L CB -1.054 40.847 42.059 -0.263 0.000 0.890 99 L HN 0.190 nan 8.230 nan 0.000 0.434 100 Y N -0.940 119.343 120.300 -0.029 0.000 2.114 100 Y HA -0.287 4.273 4.550 0.017 0.000 0.282 100 Y C 2.531 178.271 175.900 -0.267 0.000 1.165 100 Y CA 2.076 60.022 58.100 -0.257 0.000 1.148 100 Y CB -0.213 38.027 38.460 -0.367 0.000 0.972 100 Y HN 0.291 nan 8.280 nan 0.000 0.504 101 L N 0.619 121.916 121.223 0.122 0.000 2.012 101 L HA -0.247 4.100 4.340 0.012 0.000 0.210 101 L C 2.215 179.036 176.870 -0.080 0.000 1.073 101 L CA 2.086 56.969 54.840 0.071 0.000 0.748 101 L CB -1.157 40.969 42.059 0.112 0.000 0.891 101 L HN 0.455 nan 8.230 nan 0.000 0.431 102 I N 0.247 120.763 120.570 -0.090 0.000 2.179 102 I HA -0.266 3.911 4.170 0.012 0.000 0.242 102 I C 2.678 178.631 176.117 -0.274 0.000 1.088 102 I CA 1.219 62.443 61.300 -0.126 0.000 1.357 102 I CB -0.532 37.411 38.000 -0.096 0.000 1.051 102 I HN 0.291 nan 8.210 nan 0.000 0.409 103 A N -0.126 122.403 122.820 -0.484 0.000 2.070 103 A HA -0.153 4.174 4.320 0.012 0.000 0.220 103 A C 2.386 179.394 177.584 -0.961 0.000 1.159 103 A CA 1.841 53.374 52.037 -0.840 0.000 0.656 103 A CB -0.515 17.652 19.000 -1.388 0.000 0.800 103 A HN 0.401 nan 8.150 nan 0.000 0.453 104 S N -0.497 114.780 115.700 -0.705 0.000 2.489 104 S HA 0.046 4.523 4.470 0.012 0.000 0.228 104 S C 1.783 176.303 174.600 -0.133 0.000 0.995 104 S CA 0.536 58.539 58.200 -0.330 0.000 0.934 104 S CB -0.209 62.886 63.200 -0.176 0.000 0.771 104 S HN 0.744 nan 8.310 nan 0.000 0.522 105 G N 1.301 110.019 108.800 -0.137 0.000 2.807 105 G HA2 -0.040 3.927 3.960 0.012 0.000 0.207 105 G HA3 -0.040 3.927 3.960 0.012 0.000 0.207 105 G C 0.250 175.128 174.900 -0.037 0.000 1.151 105 G CA 0.202 45.265 45.100 -0.061 0.000 0.800 105 G HN 0.359 nan 8.290 nan 0.000 0.523 106 K N 0.058 120.435 120.400 -0.038 0.000 2.318 106 K HA 0.422 4.749 4.320 0.012 0.000 0.249 106 K C -0.613 176.007 176.600 0.034 0.000 0.942 106 K CA -0.624 55.665 56.287 0.003 0.000 0.808 106 K CB 1.425 33.930 32.500 0.008 0.000 1.189 106 K HN -0.053 nan 8.250 nan 0.000 0.428 107 T N 1.372 115.944 114.554 0.029 0.000 2.901 107 T HA 0.276 4.633 4.350 0.012 0.000 0.301 107 T C 0.892 175.617 174.700 0.041 0.000 1.012 107 T CA 1.106 63.224 62.100 0.031 0.000 1.135 107 T CB 0.862 69.739 68.868 0.015 0.000 0.936 107 T HN 0.889 nan 8.240 nan 0.000 0.539 108 G N 2.313 111.137 108.800 0.040 0.000 2.176 108 G HA2 -0.234 3.733 3.960 0.012 0.000 0.253 108 G HA3 -0.234 3.733 3.960 0.012 0.000 0.253 108 G C 0.043 174.963 174.900 0.035 0.000 0.979 108 G CA -0.173 44.941 45.100 0.024 0.000 0.641 108 G HN 0.699 nan 8.290 nan 0.000 0.530 109 F N 1.637 121.545 119.950 -0.070 0.000 2.444 109 F HA 0.556 5.086 4.527 0.006 0.000 0.331 109 F C 0.196 175.926 175.800 -0.116 0.000 1.167 109 F CA -0.153 57.785 58.000 -0.103 0.000 1.262 109 F CB 1.198 40.102 39.000 -0.161 0.000 1.196 109 F HN 0.133 nan 8.300 nan 0.000 0.583 110 D N 3.156 122.640 120.400 -1.526 0.000 2.301 110 D HA 0.342 4.989 4.640 0.012 0.000 0.203 110 D C 0.072 175.678 176.300 -1.157 0.000 1.300 110 D CA 0.191 53.569 54.000 -1.038 0.000 0.899 110 D CB 0.951 41.499 40.800 -0.421 0.000 1.597 110 D HN 0.679 nan 8.370 nan 0.000 0.538 111 A N 2.968 125.150 122.820 -1.063 0.000 1.892 111 A HA 0.251 4.578 4.320 0.012 0.000 0.218 111 A C 1.526 179.020 177.584 -0.150 0.000 1.188 111 A CA 1.688 53.429 52.037 -0.493 0.000 0.631 111 A CB -0.699 18.233 19.000 -0.112 0.000 0.822 111 A HN 0.721 nan 8.150 nan 0.000 0.447 112 A N -3.087 119.663 122.820 -0.117 0.000 2.310 112 A HA 0.541 4.868 4.320 0.012 0.000 0.260 112 A C 1.728 179.319 177.584 0.011 0.000 1.112 112 A CA 0.671 52.703 52.037 -0.008 0.000 0.804 112 A CB -0.267 18.735 19.000 0.003 0.000 1.081 112 A HN 2.255 nan 8.150 nan 0.000 0.499 113 A N -0.705 122.193 122.820 0.130 0.000 1.283 113 A HA -0.291 4.036 4.320 0.012 0.000 0.229 113 A C 2.145 179.812 177.584 0.140 0.000 0.488 113 A CA 2.689 54.801 52.037 0.125 0.000 1.094 113 A CB -2.426 16.591 19.000 0.029 0.000 1.470 113 A HN 1.681 nan 8.150 nan 0.000 0.723 114 S N -0.457 115.274 115.700 0.050 0.000 2.420 114 S HA 0.206 4.683 4.470 0.012 0.000 0.237 114 S C 2.559 177.279 174.600 0.199 0.000 1.023 114 S CA 2.213 60.462 58.200 0.082 0.000 0.991 114 S CB -0.586 62.607 63.200 -0.012 0.000 0.792 114 S HN 2.596 nan 8.310 nan 0.000 0.488 115 G N 0.287 109.234 108.800 0.245 0.000 2.234 115 G HA2 -0.363 3.603 3.960 0.012 0.000 0.260 115 G HA3 -0.363 3.603 3.960 0.012 0.000 0.260 115 G C 0.479 175.554 174.900 0.292 0.000 0.987 115 G CA 0.074 45.375 45.100 0.336 0.000 0.625 115 G HN 0.710 nan 8.290 nan 0.000 0.532 116 F N -0.607 119.400 119.950 0.095 0.000 3.100 116 F HA -0.137 4.396 4.527 0.010 0.000 0.283 116 F C 1.593 177.445 175.800 0.085 0.000 0.900 116 F CA 1.548 59.619 58.000 0.119 0.000 1.010 116 F CB -0.977 38.119 39.000 0.160 0.000 1.029 116 F HN 2.200 nan 8.300 nan 0.000 0.637 117 A N -0.154 122.733 122.820 0.110 0.000 2.925 117 A HA -0.210 4.117 4.320 0.012 0.000 0.265 117 A C 0.710 178.285 177.584 -0.015 0.000 1.419 117 A CA 1.070 53.119 52.037 0.020 0.000 0.807 117 A CB -2.007 16.940 19.000 -0.087 0.000 1.043 117 A HN 0.723 nan 8.150 nan 0.000 0.600 118 S N -0.147 115.577 115.700 0.039 0.000 2.601 118 S HA 0.436 4.913 4.470 0.012 0.000 0.271 118 S C 0.456 175.069 174.600 0.021 0.000 1.305 118 S CA -0.228 57.946 58.200 -0.043 0.000 1.022 118 S CB 0.663 63.738 63.200 -0.208 0.000 0.940 118 S HN 0.664 nan 8.310 nan 0.000 0.525 119 N N -0.142 118.450 118.700 -0.180 0.000 2.524 119 N HA 0.659 5.406 4.740 0.012 0.000 0.283 119 N C 0.122 175.648 175.510 0.026 0.000 1.142 119 N CA -0.421 52.397 53.050 -0.386 0.000 0.984 119 N CB 1.129 38.886 38.487 -1.216 0.000 1.155 119 N HN 0.701 nan 8.380 nan 0.000 0.467 120 G N 0.217 109.158 108.800 0.235 0.000 2.600 120 G HA2 0.538 4.505 3.960 0.012 0.000 0.293 120 G HA3 0.538 4.505 3.960 0.012 0.000 0.293 120 G C -2.199 172.973 174.900 0.454 0.000 1.408 120 G CA -0.684 44.725 45.100 0.516 0.000 0.782 120 G HN 0.598 nan 8.290 nan 0.000 0.482 121 Y N -2.032 118.376 120.300 0.180 0.000 2.442 121 Y HA 0.642 5.200 4.550 0.012 0.000 0.330 121 Y C 0.305 176.185 175.900 -0.033 0.000 1.100 121 Y CA -1.072 57.041 58.100 0.022 0.000 1.034 121 Y CB 1.331 39.663 38.460 -0.214 0.000 1.285 121 Y HN 2.080 nan 8.280 nan 0.000 0.440 122 G N 2.931 111.779 108.800 0.081 0.000 3.106 122 G HA2 -0.011 3.956 3.960 0.012 0.000 0.352 122 G HA3 -0.011 3.956 3.960 0.012 0.000 0.352 122 G C 0.108 174.884 174.900 -0.208 0.000 0.563 122 G CA 0.911 45.999 45.100 -0.020 0.000 0.945 122 G HN 1.558 nan 8.290 nan 0.000 0.470 123 E N -0.147 119.900 120.200 -0.255 0.000 4.586 123 E HA -0.271 4.086 4.350 0.012 0.000 0.271 123 E C 1.135 177.271 176.600 -0.773 0.000 0.767 123 E CA 2.692 58.817 56.400 -0.457 0.000 1.491 123 E CB -1.235 28.173 29.700 -0.487 0.000 1.758 123 E HN 0.977 nan 8.360 nan 0.000 0.398 124 H N -1.361 117.445 119.070 -0.441 0.000 2.662 124 H HA 0.439 5.002 4.556 0.011 0.000 0.268 124 H C -0.223 174.851 175.328 -0.424 0.000 1.152 124 H CA 0.662 56.261 56.048 -0.748 0.000 1.072 124 H CB 0.552 29.587 29.762 -1.212 0.000 1.660 124 H HN 0.101 nan 8.280 nan 0.000 0.584 125 S N 1.154 116.779 115.700 -0.125 0.000 2.525 125 S HA 0.281 4.758 4.470 0.012 0.000 0.290 125 S C -1.699 172.927 174.600 0.043 0.000 1.152 125 S CA -1.402 56.815 58.200 0.029 0.000 1.072 125 S CB 2.152 65.430 63.200 0.130 0.000 1.027 125 S HN -0.143 nan 8.310 nan 0.000 0.500 126 P HA -0.002 nan 4.420 nan 0.000 0.216 126 P C 1.183 178.585 177.300 0.170 0.000 1.150 126 P CA 1.469 64.647 63.100 0.129 0.000 0.843 126 P CB -0.044 31.726 31.700 0.116 0.000 0.787 127 G N -2.704 106.245 108.800 0.248 0.000 2.887 127 G HA2 0.317 4.284 3.960 0.012 0.000 0.211 127 G HA3 0.317 4.284 3.960 0.012 0.000 0.211 127 G C 0.846 175.804 174.900 0.096 0.000 1.152 127 G CA 0.382 45.656 45.100 0.290 0.000 0.769 127 G HN 0.418 nan 8.290 nan 0.000 0.541 128 G N -0.746 108.113 108.800 0.098 0.000 2.204 128 G HA2 -0.272 3.695 3.960 0.012 0.000 0.244 128 G HA3 -0.272 3.695 3.960 0.012 0.000 0.244 128 G C -0.075 174.782 174.900 -0.070 0.000 1.062 128 G CA -0.310 44.769 45.100 -0.035 0.000 0.798 128 G HN 0.401 nan 8.290 nan 0.000 0.496 129 Y N 1.545 121.843 120.300 -0.002 0.000 2.309 129 Y HA 0.437 4.993 4.550 0.011 0.000 0.327 129 Y C 1.626 177.540 175.900 0.024 0.000 1.172 129 Y CA 0.303 58.411 58.100 0.014 0.000 1.280 129 Y CB 0.998 39.474 38.460 0.026 0.000 1.234 129 Y HN 0.493 nan 8.280 nan 0.000 0.512 130 S N 3.576 119.357 115.700 0.136 0.000 2.559 130 S HA -0.115 4.362 4.470 0.012 0.000 0.282 130 S C 1.299 175.963 174.600 0.107 0.000 1.336 130 S CA -0.455 57.801 58.200 0.094 0.000 1.037 130 S CB 0.474 63.710 63.200 0.061 0.000 0.853 130 S HN 1.001 nan 8.310 nan 0.000 0.523 131 M N 2.259 121.900 119.600 0.069 0.000 2.149 131 M HA -0.109 4.378 4.480 0.012 0.000 0.261 131 M C 1.804 178.007 176.300 -0.161 0.000 1.064 131 M CA 1.639 56.851 55.300 -0.146 0.000 1.102 131 M CB -0.344 32.112 32.600 -0.240 0.000 1.369 131 M HN 0.791 nan 8.290 nan 0.000 0.408 132 L N 0.020 121.224 121.223 -0.033 0.000 2.012 132 L HA -0.171 4.176 4.340 0.012 0.000 0.210 132 L C 2.135 179.032 176.870 0.045 0.000 1.073 132 L CA 2.223 57.072 54.840 0.014 0.000 0.748 132 L CB -1.158 40.919 42.059 0.029 0.000 0.891 132 L HN 0.403 nan 8.230 nan 0.000 0.431 133 S N 0.380 116.124 115.700 0.074 0.000 2.382 133 S HA -0.100 4.377 4.470 0.012 0.000 0.228 133 S C 2.086 176.728 174.600 0.071 0.000 1.027 133 S CA 1.180 59.439 58.200 0.099 0.000 0.991 133 S CB -0.320 63.010 63.200 0.216 0.000 0.823 133 S HN 0.677 nan 8.310 nan 0.000 0.469 134 A N 0.893 123.762 122.820 0.082 0.000 2.015 134 A HA 0.008 4.335 4.320 0.012 0.000 0.219 134 A C 2.046 179.750 177.584 0.200 0.000 1.163 134 A CA 1.037 53.147 52.037 0.121 0.000 0.646 134 A CB -0.441 18.613 19.000 0.090 0.000 0.806 134 A HN 0.423 nan 8.150 nan 0.000 0.448 135 L N -0.365 120.968 121.223 0.184 0.000 2.049 135 L HA -0.009 4.338 4.340 0.012 0.000 0.203 135 L C 2.351 179.245 176.870 0.040 0.000 1.074 135 L CA 1.775 56.722 54.840 0.180 0.000 0.749 135 L CB -0.669 41.482 42.059 0.153 0.000 0.907 135 L HN 0.118 nan 8.230 nan 0.000 0.439 136 V N -0.896 119.039 119.914 0.036 0.000 2.255 136 V HA -0.267 3.860 4.120 0.012 0.000 0.247 136 V C 2.605 178.695 176.094 -0.006 0.000 1.051 136 V CA 1.796 64.102 62.300 0.011 0.000 1.018 136 V CB -0.863 30.971 31.823 0.019 0.000 0.641 136 V HN 0.424 nan 8.190 nan 0.000 0.445 137 V N -0.309 119.599 119.914 -0.009 0.000 2.407 137 V HA -0.245 3.882 4.120 0.012 0.000 0.248 137 V C 2.518 178.584 176.094 -0.046 0.000 1.055 137 V CA 2.599 64.876 62.300 -0.039 0.000 1.049 137 V CB -0.091 31.688 31.823 -0.073 0.000 0.662 137 V HN 0.638 nan 8.190 nan 0.000 0.455 138 E N -0.047 120.138 120.200 -0.025 0.000 2.047 138 E HA -0.160 4.197 4.350 0.012 0.000 0.191 138 E C 2.073 178.630 176.600 -0.072 0.000 0.987 138 E CA 1.780 58.151 56.400 -0.047 0.000 0.799 138 E CB -0.416 29.263 29.700 -0.036 0.000 0.752 138 E HN 0.634 nan 8.360 nan 0.000 0.449 139 L N -0.459 120.721 121.223 -0.072 0.000 1.956 139 L HA -0.251 4.096 4.340 0.012 0.000 0.216 139 L C 2.362 179.212 176.870 -0.033 0.000 1.073 139 L CA 1.464 56.268 54.840 -0.060 0.000 0.762 139 L CB -0.578 41.451 42.059 -0.051 0.000 0.889 139 L HN 0.127 nan 8.230 nan 0.000 0.433 140 V N 0.048 119.946 119.914 -0.026 0.000 2.282 140 V HA -0.342 3.785 4.120 0.012 0.000 0.249 140 V C 2.344 178.432 176.094 -0.009 0.000 1.057 140 V CA 1.962 64.253 62.300 -0.014 0.000 1.032 140 V CB -0.552 31.262 31.823 -0.015 0.000 0.645 140 V HN 0.377 nan 8.190 nan 0.000 0.447 141 L N -0.396 120.809 121.223 -0.030 0.000 2.141 141 L HA -0.111 4.236 4.340 0.012 0.000 0.209 141 L C 2.598 179.469 176.870 0.001 0.000 1.094 141 L CA 1.344 56.163 54.840 -0.035 0.000 0.763 141 L CB -0.515 41.483 42.059 -0.102 0.000 0.908 141 L HN 0.297 nan 8.230 nan 0.000 0.437 142 S N -0.041 115.655 115.700 -0.006 0.000 2.355 142 S HA -0.118 4.359 4.470 0.012 0.000 0.222 142 S C 2.233 176.889 174.600 0.093 0.000 1.031 142 S CA 1.108 59.334 58.200 0.043 0.000 0.993 142 S CB -0.257 62.940 63.200 -0.005 0.000 0.859 142 S HN 0.478 nan 8.310 nan 0.000 0.453 143 A N 1.718 124.564 122.820 0.044 0.000 1.851 143 A HA -0.025 4.302 4.320 0.012 0.000 0.216 143 A C 2.376 179.995 177.584 0.058 0.000 1.195 143 A CA 1.955 54.014 52.037 0.036 0.000 0.622 143 A CB -1.635 17.372 19.000 0.013 0.000 0.831 143 A HN 0.527 nan 8.150 nan 0.000 0.444 144 G N -1.653 107.187 108.800 0.067 0.000 2.475 144 G HA2 -0.261 3.706 3.960 0.012 0.000 0.220 144 G HA3 -0.261 3.706 3.960 0.012 0.000 0.220 144 G C 1.418 176.404 174.900 0.144 0.000 1.125 144 G CA 1.246 46.397 45.100 0.085 0.000 0.755 144 G HN 0.447 nan 8.290 nan 0.000 0.565 145 F N 0.781 120.724 119.950 -0.013 0.000 2.146 145 F HA 0.071 4.606 4.527 0.012 0.000 0.298 145 F C 2.301 178.098 175.800 -0.004 0.000 1.096 145 F CA 0.612 58.605 58.000 -0.012 0.000 1.275 145 F CB -0.083 38.900 39.000 -0.028 0.000 1.008 145 F HN -0.020 nan 8.300 nan 0.000 0.480 146 L N -0.133 121.071 121.223 -0.032 0.000 2.109 146 L HA -0.144 4.203 4.340 0.012 0.000 0.207 146 L C 2.491 179.348 176.870 -0.022 0.000 1.086 146 L CA 0.920 55.711 54.840 -0.081 0.000 0.760 146 L CB -1.544 40.522 42.059 0.012 0.000 0.910 146 L HN 0.231 nan 8.230 nan 0.000 0.437 147 L N -0.198 121.021 121.223 -0.006 0.000 2.079 147 L HA -0.179 4.168 4.340 0.012 0.000 0.210 147 L C 2.418 179.318 176.870 0.049 0.000 1.081 147 L CA 1.617 56.485 54.840 0.047 0.000 0.752 147 L CB -0.463 41.636 42.059 0.068 0.000 0.896 147 L HN 0.056 nan 8.230 nan 0.000 0.433 148 V N -0.246 119.665 119.914 -0.004 0.000 2.407 148 V HA -0.216 3.911 4.120 0.012 0.000 0.245 148 V C 2.606 178.625 176.094 -0.124 0.000 1.041 148 V CA 1.228 63.515 62.300 -0.022 0.000 1.040 148 V CB -0.079 31.752 31.823 0.013 0.000 0.671 148 V HN 0.290 nan 8.190 nan 0.000 0.455 149 I N -0.151 120.274 120.570 -0.242 0.000 2.127 149 I HA -0.290 3.887 4.170 0.012 0.000 0.241 149 I C 2.551 178.487 176.117 -0.302 0.000 1.075 149 I CA 1.913 63.020 61.300 -0.322 0.000 1.334 149 I CB -0.542 37.179 38.000 -0.466 0.000 1.040 149 I HN 0.354 nan 8.210 nan 0.000 0.405 150 H N 0.361 119.153 119.070 -0.463 0.000 2.387 150 H HA -0.116 4.447 4.556 0.011 0.000 0.299 150 H C 2.253 177.068 175.328 -0.856 0.000 1.099 150 H CA 1.596 57.211 56.048 -0.722 0.000 1.315 150 H CB -0.637 28.485 29.762 -1.066 0.000 1.380 150 H HN 0.356 nan 8.280 nan 0.000 0.513 151 G N -0.273 108.246 108.800 -0.468 0.000 2.404 151 G HA2 -0.184 3.783 3.960 0.012 0.000 0.215 151 G HA3 -0.184 3.783 3.960 0.012 0.000 0.215 151 G C 1.839 176.722 174.900 -0.028 0.000 1.174 151 G CA 0.705 45.750 45.100 -0.091 0.000 0.780 151 G HN 0.518 nan 8.290 nan 0.000 0.537 152 A N 0.499 123.281 122.820 -0.063 0.000 2.119 152 A HA 0.111 4.438 4.320 0.012 0.000 0.217 152 A C 2.433 179.989 177.584 -0.047 0.000 1.153 152 A CA 2.260 54.282 52.037 -0.026 0.000 0.692 152 A CB -0.553 18.428 19.000 -0.032 0.000 0.799 152 A HN 0.506 nan 8.150 nan 0.000 0.458 153 T N -3.153 111.329 114.554 -0.120 0.000 3.044 153 T HA 0.065 4.422 4.350 0.012 0.000 0.250 153 T C 0.537 175.185 174.700 -0.088 0.000 1.081 153 T CA 0.205 62.232 62.100 -0.122 0.000 1.040 153 T CB -0.283 68.461 68.868 -0.207 0.000 0.962 153 T HN 0.324 nan 8.240 nan 0.000 0.506 154 D N 2.972 123.340 120.400 -0.055 0.000 2.493 154 D HA -0.032 4.615 4.640 0.012 0.000 0.240 154 D C 1.340 177.652 176.300 0.020 0.000 1.142 154 D CA 0.087 54.113 54.000 0.043 0.000 0.872 154 D CB 1.133 42.064 40.800 0.218 0.000 1.173 154 D HN 0.545 nan 8.370 nan 0.000 0.467 155 K N 2.951 123.299 120.400 -0.088 0.000 2.366 155 K HA -0.191 4.136 4.320 0.012 0.000 0.202 155 K C 1.209 177.603 176.600 -0.343 0.000 1.045 155 K CA 1.329 57.460 56.287 -0.259 0.000 0.934 155 K CB -0.302 31.948 32.500 -0.417 0.000 0.746 155 K HN 0.353 nan 8.250 nan 0.000 0.470 156 F N 1.174 121.155 119.950 0.051 0.000 2.727 156 F HA 0.302 4.835 4.527 0.012 0.000 0.302 156 F C 1.144 176.972 175.800 0.048 0.000 1.097 156 F CA -0.598 57.431 58.000 0.048 0.000 1.330 156 F CB 0.406 39.435 39.000 0.048 0.000 1.084 156 F HN 0.029 nan 8.300 nan 0.000 0.578 157 A N 0.589 123.517 122.820 0.180 0.000 2.322 157 A HA 0.469 4.796 4.320 0.012 0.000 0.269 157 A C -2.169 175.484 177.584 0.116 0.000 1.094 157 A CA -1.495 50.621 52.037 0.131 0.000 0.807 157 A CB -0.360 18.702 19.000 0.103 0.000 1.047 157 A HN -0.059 nan 8.150 nan 0.000 0.487 158 P HA 0.163 nan 4.420 nan 0.000 0.250 158 P C -0.122 177.364 177.300 0.310 0.000 1.161 158 P CA 0.657 63.850 63.100 0.155 0.000 0.863 158 P CB -0.044 31.626 31.700 -0.049 0.000 0.827 159 A N 3.855 126.812 122.820 0.229 0.000 2.546 159 A HA 0.409 4.736 4.320 0.012 0.000 0.243 159 A C 1.687 179.381 177.584 0.183 0.000 1.063 159 A CA 0.767 52.907 52.037 0.172 0.000 0.757 159 A CB -0.807 18.249 19.000 0.093 0.000 0.991 159 A HN 0.822 nan 8.150 nan 0.000 0.503 160 G N 0.956 109.823 108.800 0.112 0.000 2.234 160 G HA2 -0.269 3.698 3.960 0.012 0.000 0.235 160 G HA3 -0.269 3.698 3.960 0.012 0.000 0.235 160 G C 0.497 175.389 174.900 -0.014 0.000 0.997 160 G CA 0.668 45.780 45.100 0.021 0.000 0.623 160 G HN 0.732 nan 8.290 nan 0.000 0.514 161 F N 1.577 121.597 119.950 0.117 0.000 2.754 161 F HA 0.509 5.043 4.527 0.011 0.000 0.297 161 F C 2.709 178.531 175.800 0.036 0.000 1.122 161 F CA 1.144 59.215 58.000 0.117 0.000 1.400 161 F CB -0.039 39.013 39.000 0.087 0.000 1.117 161 F HN 0.310 nan 8.300 nan 0.000 0.587 162 A N 1.367 124.270 122.820 0.140 0.000 1.896 162 A HA -0.231 4.096 4.320 0.012 0.000 0.220 162 A C -0.124 177.409 177.584 -0.085 0.000 1.206 162 A CA 2.114 54.159 52.037 0.013 0.000 0.647 162 A CB -1.989 16.989 19.000 -0.037 0.000 0.828 162 A HN 0.207 nan 8.150 nan 0.000 0.455 163 P HA -0.168 nan 4.420 nan 0.000 0.216 163 P C 1.386 178.550 177.300 -0.227 0.000 1.153 163 P CA 1.234 64.051 63.100 -0.473 0.000 0.858 163 P CB -0.142 30.688 31.700 -1.450 0.000 0.789 164 I N -1.060 119.471 120.570 -0.065 0.000 2.179 164 I HA -0.268 3.909 4.170 0.012 0.000 0.242 164 I C 2.310 178.493 176.117 0.110 0.000 1.088 164 I CA 1.432 62.806 61.300 0.124 0.000 1.357 164 I CB -0.949 37.212 38.000 0.268 0.000 1.051 164 I HN -0.069 nan 8.210 nan 0.000 0.409 165 A N 1.912 124.792 122.820 0.099 0.000 1.837 165 A HA -0.217 4.110 4.320 0.012 0.000 0.216 165 A C 2.199 179.831 177.584 0.080 0.000 1.210 165 A CA 1.872 53.959 52.037 0.083 0.000 0.632 165 A CB -0.918 18.116 19.000 0.057 0.000 0.843 165 A HN 0.316 nan 8.150 nan 0.000 0.448 166 I N 0.279 120.866 120.570 0.027 0.000 2.185 166 I HA -0.274 3.903 4.170 0.012 0.000 0.246 166 I C 2.595 178.836 176.117 0.207 0.000 1.088 166 I CA 1.739 63.070 61.300 0.051 0.000 1.347 166 I CB -2.446 35.510 38.000 -0.072 0.000 1.041 166 I HN 0.390 nan 8.210 nan 0.000 0.415 167 G N 1.703 110.585 108.800 0.136 0.000 2.604 167 G HA2 -0.204 3.763 3.960 0.012 0.000 0.216 167 G HA3 -0.204 3.763 3.960 0.012 0.000 0.216 167 G C 1.763 176.769 174.900 0.177 0.000 1.265 167 G CA 0.669 45.870 45.100 0.169 0.000 0.804 167 G HN 0.371 nan 8.290 nan 0.000 0.579 168 L N 1.171 122.482 121.223 0.147 0.000 2.263 168 L HA -0.139 4.208 4.340 0.012 0.000 0.216 168 L C 3.341 180.295 176.870 0.139 0.000 1.111 168 L CA 0.842 55.760 54.840 0.130 0.000 0.773 168 L CB -0.370 41.760 42.059 0.118 0.000 0.906 168 L HN 0.343 nan 8.230 nan 0.000 0.439 169 A N -0.237 122.694 122.820 0.185 0.000 1.972 169 A HA -0.197 4.130 4.320 0.012 0.000 0.219 169 A C 2.190 179.880 177.584 0.177 0.000 1.169 169 A CA 1.504 53.674 52.037 0.223 0.000 0.635 169 A CB -0.466 18.737 19.000 0.339 0.000 0.810 169 A HN 0.324 nan 8.150 nan 0.000 0.446 170 L N -0.696 120.627 121.223 0.167 0.000 2.240 170 L HA -0.013 4.334 4.340 0.012 0.000 0.211 170 L C 2.426 179.364 176.870 0.113 0.000 1.106 170 L CA 2.293 57.124 54.840 -0.016 0.000 0.793 170 L CB -0.795 41.267 42.059 0.005 0.000 0.927 170 L HN 0.340 nan 8.230 nan 0.000 0.446 171 T N -0.351 114.266 114.554 0.104 0.000 2.737 171 T HA -0.168 4.189 4.350 0.012 0.000 0.265 171 T C 1.753 176.509 174.700 0.093 0.000 1.038 171 T CA 1.601 63.753 62.100 0.088 0.000 1.144 171 T CB -0.343 68.570 68.868 0.075 0.000 0.866 171 T HN 0.268 nan 8.240 nan 0.000 0.434 172 L N 1.644 122.912 121.223 0.074 0.000 1.944 172 L HA -0.093 4.254 4.340 0.012 0.000 0.218 172 L C 2.203 179.082 176.870 0.015 0.000 1.075 172 L CA 1.712 56.581 54.840 0.050 0.000 0.767 172 L CB -0.997 41.094 42.059 0.054 0.000 0.890 172 L HN 0.287 nan 8.230 nan 0.000 0.434 173 I N -0.779 119.775 120.570 -0.026 0.000 2.147 173 I HA -0.467 3.710 4.170 0.012 0.000 0.245 173 I C 2.484 178.489 176.117 -0.186 0.000 1.059 173 I CA 1.993 63.212 61.300 -0.135 0.000 1.320 173 I CB -0.735 37.102 38.000 -0.271 0.000 1.021 173 I HN 0.475 nan 8.210 nan 0.000 0.415 174 H N 0.323 119.284 119.070 -0.182 0.000 2.321 174 H HA -0.099 4.464 4.556 0.012 0.000 0.300 174 H C 2.230 177.473 175.328 -0.141 0.000 1.087 174 H CA 1.432 57.362 56.048 -0.197 0.000 1.319 174 H CB -0.322 29.341 29.762 -0.164 0.000 1.379 174 H HN 0.203 nan 8.280 nan 0.000 0.501 175 L N -0.079 121.179 121.223 0.059 0.000 2.137 175 L HA -0.234 4.113 4.340 0.012 0.000 0.213 175 L C 1.911 178.774 176.870 -0.012 0.000 1.085 175 L CA 1.216 56.080 54.840 0.039 0.000 0.760 175 L CB -0.389 41.700 42.059 0.051 0.000 0.893 175 L HN 0.335 nan 8.230 nan 0.000 0.434 176 I N -1.257 119.281 120.570 -0.054 0.000 2.296 176 I HA -0.163 4.014 4.170 0.012 0.000 0.242 176 I C 2.127 178.156 176.117 -0.147 0.000 1.087 176 I CA 1.440 62.690 61.300 -0.083 0.000 1.393 176 I CB -0.188 37.762 38.000 -0.083 0.000 1.093 176 I HN 0.206 nan 8.210 nan 0.000 0.421 177 S N 0.032 115.606 115.700 -0.210 0.000 2.554 177 S HA 0.234 4.711 4.470 0.012 0.000 0.226 177 S C 1.737 176.154 174.600 -0.305 0.000 0.980 177 S CA -0.387 57.662 58.200 -0.253 0.000 0.939 177 S CB -0.020 63.031 63.200 -0.249 0.000 0.832 177 S HN 0.138 nan 8.310 nan 0.000 0.486 178 I N 2.950 123.304 120.570 -0.360 0.000 2.145 178 I HA -0.081 4.096 4.170 0.012 0.000 0.244 178 I C -0.818 175.023 176.117 -0.460 0.000 1.075 178 I CA 1.005 62.005 61.300 -0.501 0.000 1.332 178 I CB -2.400 35.075 38.000 -0.874 0.000 1.033 178 I HN 0.207 nan 8.210 nan 0.000 0.410 179 P HA -0.076 nan 4.420 nan 0.000 0.222 179 P C 1.960 179.189 177.300 -0.117 0.000 1.147 179 P CA 0.928 63.969 63.100 -0.100 0.000 0.790 179 P CB 0.126 31.848 31.700 0.038 0.000 0.780 180 V N -0.843 118.892 119.914 -0.298 0.000 2.278 180 V HA -0.084 4.043 4.120 0.012 0.000 0.238 180 V C 2.066 178.140 176.094 -0.034 0.000 1.039 180 V CA 2.475 64.594 62.300 -0.301 0.000 1.017 180 V CB -1.678 29.909 31.823 -0.393 0.000 0.657 180 V HN 0.187 nan 8.190 nan 0.000 0.462 181 T N -3.932 110.599 114.554 -0.037 0.000 3.132 181 T HA 0.196 4.553 4.350 0.012 0.000 0.274 181 T C 0.840 175.484 174.700 -0.093 0.000 1.011 181 T CA 0.328 62.473 62.100 0.076 0.000 0.899 181 T CB -0.204 68.840 68.868 0.293 0.000 1.089 181 T HN 0.365 nan 8.240 nan 0.000 0.543 182 N N 1.036 119.634 118.700 -0.170 0.000 2.850 182 N HA -0.176 4.571 4.740 0.012 0.000 0.249 182 N C -0.658 174.656 175.510 -0.326 0.000 1.060 182 N CA 1.398 54.309 53.050 -0.232 0.000 0.825 182 N CB -2.047 36.367 38.487 -0.121 0.000 1.132 182 N HN 0.759 nan 8.380 nan 0.000 0.564 183 T N -1.057 113.274 114.554 -0.371 0.000 0.555 183 T HA -0.154 4.203 4.350 0.012 0.000 0.772 183 T C 0.698 175.073 174.700 -0.542 0.000 0.992 183 T CA 1.303 63.084 62.100 -0.532 0.000 4.068 183 T CB -0.670 67.627 68.868 -0.952 0.000 2.298 183 T HN 0.652 nan 8.240 nan 0.000 0.397 184 S N 1.516 116.957 115.700 -0.432 0.000 3.316 184 S HA 0.445 4.922 4.470 0.012 0.000 0.174 184 S C 1.396 175.804 174.600 -0.320 0.000 0.734 184 S CA 0.819 58.798 58.200 -0.368 0.000 0.861 184 S CB 0.250 63.301 63.200 -0.248 0.000 1.009 184 S HN 1.619 nan 8.310 nan 0.000 0.728 185 V N 2.418 122.209 119.914 -0.204 0.000 2.956 185 V HA -0.143 3.984 4.120 0.012 0.000 0.165 185 V C -0.272 175.729 176.094 -0.156 0.000 0.450 185 V CA 1.448 63.637 62.300 -0.184 0.000 1.165 185 V CB -2.089 29.560 31.823 -0.290 0.000 1.346 185 V HN 0.753 nan 8.190 nan 0.000 1.106 186 N N -0.464 118.127 118.700 -0.182 0.000 2.793 186 N HA 0.233 4.980 4.740 0.012 0.000 0.251 186 N C -1.509 173.833 175.510 -0.281 0.000 1.308 186 N CA -0.774 52.172 53.050 -0.173 0.000 0.781 186 N CB 2.021 40.440 38.487 -0.112 0.000 1.439 186 N HN 0.109 nan 8.380 nan 0.000 0.562 187 P HA -0.085 nan 4.420 nan 0.000 0.226 187 P C 0.859 177.690 177.300 -0.782 0.000 1.146 187 P CA 0.716 63.251 63.100 -0.941 0.000 0.773 187 P CB 0.473 31.139 31.700 -1.724 0.000 0.772 188 A N 0.795 123.376 122.820 -0.397 0.000 1.878 188 A HA -0.071 4.256 4.320 0.012 0.000 0.213 188 A C 2.476 180.025 177.584 -0.058 0.000 1.192 188 A CA 0.674 52.630 52.037 -0.135 0.000 0.619 188 A CB -0.957 18.030 19.000 -0.022 0.000 0.837 188 A HN -0.007 nan 8.150 nan 0.000 0.446 189 R N 0.440 120.897 120.500 -0.072 0.000 2.189 189 R HA -0.033 4.314 4.340 0.012 0.000 0.223 189 R C 1.530 177.784 176.300 -0.077 0.000 1.092 189 R CA 1.761 57.839 56.100 -0.038 0.000 0.989 189 R CB -0.395 29.901 30.300 -0.006 0.000 0.876 189 R HN 0.443 nan 8.270 nan 0.000 0.457 190 S N -0.270 115.351 115.700 -0.132 0.000 2.406 190 S HA -0.014 4.463 4.470 0.012 0.000 0.224 190 S C 1.730 176.327 174.600 -0.005 0.000 1.030 190 S CA 1.243 59.365 58.200 -0.130 0.000 0.958 190 S CB 0.065 63.160 63.200 -0.176 0.000 0.811 190 S HN 0.399 nan 8.310 nan 0.000 0.489 191 T N 2.732 117.323 114.554 0.061 0.000 2.668 191 T HA -0.035 4.322 4.350 0.012 0.000 0.262 191 T C 2.231 177.033 174.700 0.170 0.000 1.045 191 T CA 1.276 63.495 62.100 0.198 0.000 1.152 191 T CB -0.697 68.376 68.868 0.341 0.000 0.864 191 T HN 0.422 nan 8.240 nan 0.000 0.419 192 A N 1.582 124.495 122.820 0.155 0.000 1.906 192 A HA -0.216 4.111 4.320 0.012 0.000 0.222 192 A C 2.597 180.369 177.584 0.313 0.000 1.282 192 A CA 2.963 55.125 52.037 0.208 0.000 0.675 192 A CB -1.416 17.647 19.000 0.105 0.000 0.838 192 A HN 0.580 nan 8.150 nan 0.000 0.469 193 V N -2.974 117.030 119.914 0.151 0.000 2.871 193 V HA 0.210 4.337 4.120 0.012 0.000 0.256 193 V C 2.474 178.742 176.094 0.290 0.000 1.082 193 V CA 1.435 63.845 62.300 0.183 0.000 1.105 193 V CB -1.379 30.354 31.823 -0.151 0.000 0.713 193 V HN 0.628 nan 8.190 nan 0.000 0.473 194 A N 1.368 124.270 122.820 0.138 0.000 1.873 194 A HA -0.048 4.279 4.320 0.012 0.000 0.215 194 A C 2.167 179.785 177.584 0.057 0.000 1.186 194 A CA 1.932 53.984 52.037 0.025 0.000 0.616 194 A CB -0.574 18.436 19.000 0.018 0.000 0.823 194 A HN 0.409 nan 8.150 nan 0.000 0.442 195 I N -0.740 119.885 120.570 0.091 0.000 2.143 195 I HA -0.286 3.891 4.170 0.012 0.000 0.245 195 I C 2.162 178.145 176.117 -0.222 0.000 1.068 195 I CA 1.785 63.026 61.300 -0.100 0.000 1.326 195 I CB -1.847 36.029 38.000 -0.206 0.000 1.028 195 I HN 0.351 nan 8.210 nan 0.000 0.412 196 F N 0.092 120.095 119.950 0.089 0.000 2.710 196 F HA -0.005 4.529 4.527 0.013 0.000 0.298 196 F C 2.530 178.377 175.800 0.078 0.000 1.137 196 F CA 0.368 58.405 58.000 0.061 0.000 1.444 196 F CB -0.509 38.607 39.000 0.194 0.000 1.111 196 F HN 0.132 nan 8.300 nan 0.000 0.580 197 Q N 0.818 120.730 119.800 0.186 0.000 2.033 197 Q HA 0.031 4.378 4.340 0.012 0.000 0.196 197 Q C 1.981 177.933 176.000 -0.080 0.000 0.970 197 Q CA 1.421 57.223 55.803 -0.002 0.000 0.828 197 Q CB -0.569 28.042 28.738 -0.212 0.000 0.895 197 Q HN 0.427 nan 8.270 nan 0.000 0.440 198 G N 0.007 108.742 108.800 -0.109 0.000 2.203 198 G HA2 -0.260 3.707 3.960 0.012 0.000 0.263 198 G HA3 -0.260 3.707 3.960 0.012 0.000 0.263 198 G C 0.393 175.231 174.900 -0.102 0.000 1.012 198 G CA 0.986 46.027 45.100 -0.100 0.000 0.749 198 G HN 0.707 nan 8.290 nan 0.000 0.512 199 G N -0.746 107.941 108.800 -0.189 0.000 3.364 199 G HA2 0.506 4.472 3.960 0.012 0.000 0.191 199 G HA3 0.506 4.472 3.960 0.012 0.000 0.191 199 G C 1.296 176.094 174.900 -0.170 0.000 1.352 199 G CA 0.423 45.445 45.100 -0.130 0.000 0.758 199 G HN 0.669 nan 8.290 nan 0.000 0.730 200 W N 1.116 122.344 121.300 -0.120 0.000 2.325 200 W HA -0.035 4.631 4.660 0.010 0.000 0.299 200 W C 1.941 178.363 176.519 -0.162 0.000 1.215 200 W CA 1.706 58.906 57.345 -0.242 0.000 1.244 200 W CB -1.289 27.705 29.460 -0.776 0.000 1.140 200 W HN 0.372 nan 8.180 nan 0.000 0.523 201 A N 1.876 124.009 122.820 -1.144 0.000 1.940 201 A HA -0.148 4.179 4.320 0.012 0.000 0.219 201 A C 2.329 179.793 177.584 -0.199 0.000 1.176 201 A CA 2.159 53.652 52.037 -0.906 0.000 0.631 201 A CB -1.048 17.306 19.000 -1.076 0.000 0.814 201 A HN 0.409 nan 8.150 nan 0.000 0.446 202 L N -1.114 120.027 121.223 -0.137 0.000 2.179 202 L HA -0.122 4.225 4.340 0.012 0.000 0.208 202 L C 2.512 179.477 176.870 0.159 0.000 1.096 202 L CA 1.118 55.979 54.840 0.035 0.000 0.779 202 L CB -0.483 41.578 42.059 0.004 0.000 0.922 202 L HN 0.481 nan 8.230 nan 0.000 0.443 203 E N 0.089 120.386 120.200 0.163 0.000 2.047 203 E HA -0.229 4.128 4.350 0.012 0.000 0.191 203 E C 1.908 178.793 176.600 0.476 0.000 0.987 203 E CA 1.055 57.617 56.400 0.269 0.000 0.799 203 E CB -0.031 29.803 29.700 0.224 0.000 0.752 203 E HN 0.569 nan 8.360 nan 0.000 0.449 204 Q N 0.511 120.561 119.800 0.415 0.000 2.425 204 Q HA 0.062 4.409 4.340 0.012 0.000 0.204 204 Q C 2.103 178.303 176.000 0.334 0.000 0.933 204 Q CA -0.110 55.959 55.803 0.442 0.000 0.939 204 Q CB 0.190 29.132 28.738 0.340 0.000 1.044 204 Q HN 0.240 nan 8.270 nan 0.000 0.513 205 L N 1.981 123.445 121.223 0.402 0.000 2.089 205 L HA -0.209 4.138 4.340 0.012 0.000 0.213 205 L C 2.118 179.278 176.870 0.483 0.000 1.079 205 L CA 2.071 57.174 54.840 0.438 0.000 0.758 205 L CB -0.882 41.396 42.059 0.364 0.000 0.891 205 L HN 0.590 nan 8.230 nan 0.000 0.433 206 W N -0.368 121.178 121.300 0.410 0.000 2.317 206 W HA -0.327 4.340 4.660 0.012 0.000 0.318 206 W C 2.258 178.986 176.519 0.348 0.000 1.227 206 W CA 1.003 58.555 57.345 0.346 0.000 1.269 206 W CB -2.179 27.403 29.460 0.203 0.000 1.155 206 W HN 0.179 nan 8.180 nan 0.000 0.484 207 F N 1.907 120.907 119.950 -1.583 0.000 2.063 207 F HA -0.271 4.263 4.527 0.011 0.000 0.298 207 F C 1.903 177.192 175.800 -0.851 0.000 1.105 207 F CA 2.197 59.148 58.000 -1.748 0.000 1.215 207 F CB -1.133 36.775 39.000 -1.819 0.000 0.972 207 F HN -0.228 nan 8.300 nan 0.000 0.483 208 F N -1.802 118.040 119.950 -0.181 0.000 2.754 208 F HA 0.000 4.535 4.527 0.013 0.000 0.303 208 F C 1.065 176.724 175.800 -0.236 0.000 1.196 208 F CA 0.116 57.995 58.000 -0.201 0.000 1.416 208 F CB -1.076 37.880 39.000 -0.073 0.000 1.092 208 F HN 0.052 nan 8.300 nan 0.000 0.541 209 W N -1.743 119.518 121.300 -0.064 0.000 3.434 209 W HA 0.089 4.756 4.660 0.011 0.000 0.238 209 W C 2.358 178.847 176.519 -0.050 0.000 0.910 209 W CA 0.820 58.172 57.345 0.011 0.000 2.222 209 W CB -0.875 28.638 29.460 0.089 0.000 1.131 209 W HN -0.276 nan 8.180 nan 0.000 0.636 210 V N 0.754 120.802 119.914 0.223 0.000 2.219 210 V HA -0.303 3.824 4.120 0.012 0.000 0.248 210 V C 1.677 177.723 176.094 -0.080 0.000 1.053 210 V CA 2.866 65.227 62.300 0.101 0.000 1.009 210 V CB -1.182 30.736 31.823 0.158 0.000 0.636 210 V HN 0.056 nan 8.190 nan 0.000 0.445 211 V N 0.792 120.499 119.914 -0.344 0.000 2.231 211 V HA -0.220 3.907 4.120 0.012 0.000 0.250 211 V C 0.530 176.485 176.094 -0.233 0.000 1.058 211 V CA 3.204 65.248 62.300 -0.426 0.000 1.022 211 V CB -2.377 28.889 31.823 -0.928 0.000 0.640 211 V HN 0.512 nan 8.190 nan 0.000 0.445 212 P HA -0.117 nan 4.420 nan 0.000 0.215 212 P C 1.858 179.137 177.300 -0.035 0.000 1.157 212 P CA 1.345 64.382 63.100 -0.105 0.000 0.868 212 P CB -0.084 31.547 31.700 -0.115 0.000 0.788 213 I N -0.913 119.657 120.570 0.000 0.000 2.127 213 I HA -0.189 3.988 4.170 0.012 0.000 0.241 213 I C 2.330 178.486 176.117 0.066 0.000 1.075 213 I CA 1.613 62.954 61.300 0.068 0.000 1.334 213 I CB -1.733 36.348 38.000 0.135 0.000 1.040 213 I HN -0.135 nan 8.210 nan 0.000 0.405 214 V N 1.477 121.414 119.914 0.039 0.000 2.231 214 V HA -0.272 3.855 4.120 0.012 0.000 0.248 214 V C 2.730 178.837 176.094 0.022 0.000 1.054 214 V CA 2.366 64.686 62.300 0.034 0.000 1.015 214 V CB -1.624 30.201 31.823 0.002 0.000 0.638 214 V HN 0.553 nan 8.190 nan 0.000 0.444 215 G N -0.387 108.408 108.800 -0.008 0.000 2.442 215 G HA2 -0.173 3.794 3.960 0.012 0.000 0.219 215 G HA3 -0.173 3.794 3.960 0.012 0.000 0.219 215 G C 1.575 176.487 174.900 0.019 0.000 1.141 215 G CA 0.985 46.082 45.100 -0.006 0.000 0.763 215 G HN 0.634 nan 8.290 nan 0.000 0.554 216 G N 0.684 109.506 108.800 0.037 0.000 2.422 216 G HA2 -0.081 3.886 3.960 0.012 0.000 0.218 216 G HA3 -0.081 3.886 3.960 0.012 0.000 0.218 216 G C 1.710 176.645 174.900 0.058 0.000 1.140 216 G CA 0.535 45.669 45.100 0.057 0.000 0.775 216 G HN 0.452 nan 8.290 nan 0.000 0.545 217 I N 0.319 120.932 120.570 0.073 0.000 2.353 217 I HA -0.064 4.113 4.170 0.012 0.000 0.248 217 I C 2.555 178.684 176.117 0.020 0.000 1.119 217 I CA 0.616 61.964 61.300 0.081 0.000 1.417 217 I CB -0.110 37.962 38.000 0.120 0.000 1.078 217 I HN 0.163 nan 8.210 nan 0.000 0.421 218 I N 0.621 121.198 120.570 0.011 0.000 2.163 218 I HA -0.183 3.994 4.170 0.012 0.000 0.240 218 I C 2.731 178.828 176.117 -0.034 0.000 1.081 218 I CA 1.580 62.873 61.300 -0.011 0.000 1.353 218 I CB -0.968 37.028 38.000 -0.005 0.000 1.054 218 I HN 0.222 nan 8.210 nan 0.000 0.407 219 G N 0.631 109.414 108.800 -0.028 0.000 2.469 219 G HA2 -0.235 3.732 3.960 0.012 0.000 0.219 219 G HA3 -0.235 3.732 3.960 0.012 0.000 0.219 219 G C 1.681 176.485 174.900 -0.160 0.000 1.150 219 G CA 1.014 46.083 45.100 -0.053 0.000 0.763 219 G HN 0.516 nan 8.290 nan 0.000 0.561 220 G N 0.844 109.539 108.800 -0.175 0.000 2.414 220 G HA2 -0.114 3.853 3.960 0.012 0.000 0.215 220 G HA3 -0.114 3.853 3.960 0.012 0.000 0.215 220 G C 1.821 176.578 174.900 -0.238 0.000 1.188 220 G CA 0.776 45.668 45.100 -0.347 0.000 0.783 220 G HN 0.423 nan 8.290 nan 0.000 0.537 221 L N 0.257 121.406 121.223 -0.123 0.000 2.083 221 L HA -0.010 4.337 4.340 0.012 0.000 0.209 221 L C 2.833 179.653 176.870 -0.083 0.000 1.083 221 L CA 0.591 55.374 54.840 -0.095 0.000 0.752 221 L CB -0.412 41.605 42.059 -0.070 0.000 0.899 221 L HN 0.174 nan 8.230 nan 0.000 0.433 222 I N -1.361 119.161 120.570 -0.079 0.000 2.335 222 I HA -0.344 3.833 4.170 0.012 0.000 0.251 222 I C 2.449 178.516 176.117 -0.085 0.000 1.129 222 I CA 1.596 62.855 61.300 -0.069 0.000 1.402 222 I CB -0.243 37.728 38.000 -0.049 0.000 1.069 222 I HN 0.225 nan 8.210 nan 0.000 0.424 223 Y N 0.740 120.917 120.300 -0.204 0.000 2.314 223 Y HA -0.034 4.523 4.550 0.012 0.000 0.294 223 Y C 2.625 178.455 175.900 -0.116 0.000 1.119 223 Y CA 1.019 59.011 58.100 -0.180 0.000 1.179 223 Y CB -0.060 38.219 38.460 -0.303 0.000 1.025 223 Y HN -0.098 nan 8.280 nan 0.000 0.541 224 R N -0.118 120.411 120.500 0.049 0.000 2.092 224 R HA -0.085 4.262 4.340 0.012 0.000 0.231 224 R C 1.594 177.879 176.300 -0.025 0.000 1.119 224 R CA 1.901 58.029 56.100 0.047 0.000 0.970 224 R CB -0.652 29.646 30.300 -0.004 0.000 0.864 224 R HN 0.330 nan 8.270 nan 0.000 0.440 225 T N 1.425 115.941 114.554 -0.063 0.000 2.764 225 T HA 0.037 4.394 4.350 0.012 0.000 0.243 225 T C 1.892 176.532 174.700 -0.100 0.000 1.065 225 T CA 1.108 63.165 62.100 -0.072 0.000 1.219 225 T CB -0.308 68.521 68.868 -0.066 0.000 0.918 225 T HN 0.153 nan 8.240 nan 0.000 0.409 226 L N 0.341 121.491 121.223 -0.123 0.000 2.240 226 L HA 0.282 4.629 4.340 0.012 0.000 0.211 226 L C 0.613 177.349 176.870 -0.223 0.000 1.106 226 L CA 0.205 54.960 54.840 -0.141 0.000 0.793 226 L CB -0.805 41.183 42.059 -0.119 0.000 0.927 226 L HN 0.263 nan 8.230 nan 0.000 0.446 227 L N 0.000 121.006 121.223 -0.362 0.000 2.949 227 L HA 0.000 4.347 4.340 0.012 0.000 0.249 227 L CA 0.000 54.430 54.840 -0.684 0.000 0.813 227 L CB 0.000 41.811 42.059 -0.413 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502