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 2b8h_1_C DATA FIRST_RESID 82 DATA SEQUENCE REFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VSCDPDECRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRDLISW PLSSPPTVYN SRVECIGWSS DATA SEQUENCE TScHDGRARM SICISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcQNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLTG TAKHIEEcSc DATA SEQUENCE YGEQAGVTcT cRDNWQGSNR PVIQIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVGKcNDPY PGNNNNGVKG FSYLDGGNTW LGRTISVASR SGYEMLKVPN DATA SEQUENCE ALTDDRSKPT QGQTIVLNTD WSGYSGSFMD YWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWNWPD GAKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.262 176.300 -0.064 0.000 0.893 82 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 82 R CB 0.000 30.293 30.300 -0.013 0.000 0.687 83 E N -0.041 120.160 120.200 0.002 0.000 2.202 83 E HA 0.380 4.729 4.350 -0.001 0.000 0.272 83 E C -1.183 175.468 176.600 0.084 0.000 0.951 83 E CA -0.743 55.660 56.400 0.006 0.000 0.813 83 E CB 0.763 30.520 29.700 0.096 0.000 1.151 83 E HN -0.059 nan 8.360 nan 0.000 0.398 84 F N 2.251 122.308 119.950 0.179 0.000 2.578 84 F HA 0.078 4.605 4.527 -0.001 0.000 0.376 84 F C 0.985 176.916 175.800 0.218 0.000 1.085 84 F CA -0.076 58.048 58.000 0.206 0.000 1.260 84 F CB 0.075 39.167 39.000 0.154 0.000 1.095 84 F HN 0.367 nan 8.300 nan 0.000 0.573 85 N N 2.915 121.908 118.700 0.489 0.000 2.513 85 N HA 0.073 4.813 4.740 -0.001 0.000 0.268 85 N C -0.891 174.729 175.510 0.184 0.000 1.180 85 N CA -0.040 53.199 53.050 0.316 0.000 0.948 85 N CB 0.212 38.857 38.487 0.263 0.000 1.083 85 N HN 0.390 nan 8.380 nan 0.000 0.455 86 N N 2.607 121.391 118.700 0.140 0.000 2.405 86 N HA 0.306 5.045 4.740 -0.001 0.000 0.299 86 N C -0.723 174.856 175.510 0.116 0.000 1.075 86 N CA -0.444 52.667 53.050 0.102 0.000 0.884 86 N CB 1.213 39.763 38.487 0.104 0.000 1.194 86 N HN 0.451 nan 8.380 nan 0.000 0.491 87 L N 1.725 123.014 121.223 0.110 0.000 2.387 87 L HA 0.174 4.514 4.340 -0.001 0.000 0.267 87 L C 1.305 178.297 176.870 0.202 0.000 1.197 87 L CA -0.099 54.877 54.840 0.226 0.000 1.070 87 L CB -0.618 41.522 42.059 0.134 0.000 1.349 87 L HN 0.667 nan 8.230 nan 0.000 0.422 88 T N -2.692 111.958 114.554 0.160 0.000 3.086 88 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 88 T C 0.653 175.306 174.700 -0.078 0.000 1.074 88 T CA -0.149 61.974 62.100 0.039 0.000 0.988 88 T CB 0.198 69.081 68.868 0.025 0.000 0.988 88 T HN 0.309 nan 8.240 nan 0.000 0.530 89 K N 0.265 120.518 120.400 -0.245 0.000 2.350 89 K HA 0.684 5.004 4.320 -0.001 0.000 0.241 89 K C 0.228 176.707 176.600 -0.201 0.000 0.994 89 K CA -1.119 54.905 56.287 -0.438 0.000 0.839 89 K CB 1.994 33.878 32.500 -1.026 0.000 1.244 89 K HN 0.178 nan 8.250 nan 0.000 0.443 90 G N 0.612 109.339 108.800 -0.121 0.000 2.531 90 G HA2 0.457 4.416 3.960 -0.001 0.000 0.313 90 G HA3 0.457 4.416 3.960 -0.001 0.000 0.313 90 G C -0.467 174.449 174.900 0.026 0.000 1.238 90 G CA -0.895 44.217 45.100 0.021 0.000 0.994 90 G HN 0.357 nan 8.290 nan 0.000 0.493 91 L N -0.185 121.089 121.223 0.085 0.000 2.439 91 L HA 0.177 4.517 4.340 -0.001 0.000 0.269 91 L C 0.540 177.383 176.870 -0.045 0.000 1.179 91 L CA -0.762 54.097 54.840 0.031 0.000 0.828 91 L CB 0.601 42.673 42.059 0.022 0.000 1.106 91 L HN 0.401 nan 8.230 nan 0.000 0.467 92 c N 0.934 119.473 118.600 -0.101 0.000 2.727 92 c HA 0.085 4.655 4.570 -0.001 0.000 0.401 92 c C 1.067 175.068 174.090 -0.147 0.000 1.294 92 c CA -0.621 55.631 56.329 -0.127 0.000 2.134 92 c CB -0.175 42.238 42.510 -0.161 0.000 2.724 92 c HN 0.693 nan 8.230 nan 0.000 0.677 93 T N 2.759 117.237 114.554 -0.127 0.000 2.853 93 T HA 0.220 4.570 4.350 -0.001 0.000 0.298 93 T C 0.010 174.568 174.700 -0.237 0.000 0.978 93 T CA 0.433 62.461 62.100 -0.120 0.000 1.152 93 T CB -0.193 68.630 68.868 -0.074 0.000 0.914 93 T HN 0.360 nan 8.240 nan 0.000 0.539 94 I N 4.321 124.740 120.570 -0.252 0.000 2.291 94 I HA 0.237 4.407 4.170 -0.001 0.000 0.292 94 I C 1.045 176.975 176.117 -0.313 0.000 1.064 94 I CA -0.153 60.829 61.300 -0.530 0.000 1.269 94 I CB 0.465 37.946 38.000 -0.864 0.000 1.418 94 I HN 0.706 nan 8.210 nan 0.000 0.485 95 N N 3.087 121.482 118.700 -0.510 0.000 2.250 95 N HA 0.089 4.829 4.740 -0.001 0.000 0.190 95 N C -0.133 175.058 175.510 -0.532 0.000 1.116 95 N CA -0.056 52.631 53.050 -0.605 0.000 0.881 95 N CB 0.544 38.265 38.487 -1.276 0.000 1.006 95 N HN 0.726 nan 8.380 nan 0.000 0.491 96 S N -1.164 114.142 115.700 -0.655 0.000 2.663 96 S HA 0.381 4.850 4.470 -0.001 0.000 0.264 96 S C -2.339 171.783 174.600 -0.797 0.000 1.112 96 S CA -1.120 56.774 58.200 -0.510 0.000 0.823 96 S CB 0.707 63.828 63.200 -0.131 0.000 1.111 96 S HN 0.178 nan 8.310 nan 0.000 0.476 97 W N 1.265 122.480 121.300 -0.143 0.000 2.656 97 W HA 0.676 5.335 4.660 -0.001 0.000 0.327 97 W C -0.035 176.485 176.519 0.001 0.000 1.041 97 W CA -0.283 56.985 57.345 -0.128 0.000 1.229 97 W CB 1.236 30.678 29.460 -0.031 0.000 1.397 97 W HN 1.009 nan 8.180 nan 0.000 0.479 98 H N 0.405 119.564 119.070 0.148 0.000 2.533 98 H HA 0.633 5.188 4.556 -0.001 0.000 0.343 98 H C -0.552 174.830 175.328 0.090 0.000 1.160 98 H CA -1.367 54.759 56.048 0.129 0.000 1.218 98 H CB 1.150 30.953 29.762 0.068 0.000 1.566 98 H HN 0.378 nan 8.280 nan 0.000 0.522 99 I N 3.420 124.110 120.570 0.199 0.000 2.668 99 I HA -0.054 4.116 4.170 -0.001 0.000 0.285 99 I C -0.147 176.045 176.117 0.126 0.000 1.168 99 I CA 0.425 61.685 61.300 -0.067 0.000 1.424 99 I CB -0.271 37.577 38.000 -0.254 0.000 1.377 99 I HN 0.785 nan 8.210 nan 0.000 0.560 100 Y N 6.976 127.183 120.300 -0.155 0.000 2.594 100 Y HA 0.563 5.113 4.550 -0.000 0.000 0.283 100 Y C 0.822 176.719 175.900 -0.005 0.000 1.140 100 Y CA 0.744 58.831 58.100 -0.022 0.000 1.261 100 Y CB 0.195 38.624 38.460 -0.051 0.000 1.358 100 Y HN 0.520 nan 8.280 nan 0.000 0.513 101 G N 0.398 109.175 108.800 -0.038 0.000 2.698 101 G HA2 0.502 4.462 3.960 -0.001 0.000 0.293 101 G HA3 0.502 4.462 3.960 -0.001 0.000 0.293 101 G C -2.036 172.931 174.900 0.112 0.000 1.437 101 G CA -0.919 44.164 45.100 -0.028 0.000 0.852 101 G HN 0.023 nan 8.290 nan 0.000 0.499 102 K N 0.289 120.790 120.400 0.168 0.000 2.575 102 K HA 0.281 4.600 4.320 -0.001 0.000 0.255 102 K C -0.739 176.012 176.600 0.250 0.000 0.953 102 K CA -0.527 55.865 56.287 0.175 0.000 0.840 102 K CB 1.656 34.193 32.500 0.061 0.000 1.303 102 K HN 0.541 nan 8.250 nan 0.000 0.438 103 D N 2.494 123.091 120.400 0.327 0.000 2.389 103 D HA -0.004 4.635 4.640 -0.001 0.000 0.206 103 D C -0.209 176.207 176.300 0.193 0.000 1.055 103 D CA 0.080 54.272 54.000 0.319 0.000 0.856 103 D CB 0.096 41.212 40.800 0.526 0.000 0.957 103 D HN 0.624 nan 8.370 nan 0.000 0.509 104 N N 0.297 119.096 118.700 0.165 0.000 2.721 104 N HA -0.214 4.526 4.740 -0.001 0.000 0.249 104 N C 0.979 176.552 175.510 0.104 0.000 1.072 104 N CA 0.749 53.879 53.050 0.133 0.000 0.710 104 N CB -1.165 37.397 38.487 0.125 0.000 0.993 104 N HN 0.473 nan 8.380 nan 0.000 0.547 105 A N -0.295 122.579 122.820 0.091 0.000 1.898 105 A HA -0.034 4.285 4.320 -0.001 0.000 0.216 105 A C 2.159 179.750 177.584 0.012 0.000 1.181 105 A CA 1.804 53.855 52.037 0.023 0.000 0.620 105 A CB -0.128 18.862 19.000 -0.016 0.000 0.819 105 A HN 0.196 nan 8.150 nan 0.000 0.442 106 V N -0.228 119.718 119.914 0.053 0.000 2.453 106 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 106 V C 2.532 178.770 176.094 0.240 0.000 1.048 106 V CA 1.903 64.256 62.300 0.089 0.000 1.049 106 V CB -0.866 31.016 31.823 0.099 0.000 0.672 106 V HN 0.488 nan 8.190 nan 0.000 0.457 107 R N 0.049 120.669 120.500 0.200 0.000 2.097 107 R HA -0.151 4.188 4.340 -0.001 0.000 0.236 107 R C 2.280 178.647 176.300 0.112 0.000 1.135 107 R CA 2.079 58.292 56.100 0.187 0.000 0.934 107 R CB -0.513 29.875 30.300 0.146 0.000 0.846 107 R HN 0.414 nan 8.270 nan 0.000 0.431 108 I N -0.277 120.337 120.570 0.074 0.000 2.226 108 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 108 I C 2.417 178.537 176.117 0.006 0.000 1.100 108 I CA 1.490 62.808 61.300 0.029 0.000 1.374 108 I CB -0.538 37.474 38.000 0.020 0.000 1.057 108 I HN 0.354 nan 8.210 nan 0.000 0.413 109 G N -0.102 108.706 108.800 0.014 0.000 2.559 109 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.216 109 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.216 109 G C 1.518 176.438 174.900 0.034 0.000 1.126 109 G CA 0.155 45.246 45.100 -0.014 0.000 0.778 109 G HN 0.309 nan 8.290 nan 0.000 0.543 110 E N 0.877 121.101 120.200 0.041 0.000 2.267 110 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 110 E C 0.427 176.912 176.600 -0.192 0.000 0.998 110 E CA 1.154 57.402 56.400 -0.252 0.000 0.830 110 E CB 0.055 29.483 29.700 -0.455 0.000 0.751 110 E HN 0.448 nan 8.360 nan 0.000 0.491 111 D N -0.435 119.903 120.400 -0.103 0.000 2.914 111 D HA 0.096 4.736 4.640 -0.001 0.000 0.349 111 D C -1.425 174.846 176.300 -0.047 0.000 1.540 111 D CA 0.008 53.957 54.000 -0.084 0.000 0.778 111 D CB 0.186 40.925 40.800 -0.102 0.000 1.213 111 D HN 0.048 nan 8.370 nan 0.000 0.451 112 S N -1.296 114.380 115.700 -0.041 0.000 2.611 112 S HA 0.375 4.844 4.470 -0.001 0.000 0.268 112 S C -1.185 173.381 174.600 -0.056 0.000 1.156 112 S CA -1.040 57.145 58.200 -0.026 0.000 0.817 112 S CB 1.222 64.412 63.200 -0.016 0.000 1.122 112 S HN -0.115 nan 8.310 nan 0.000 0.466 113 D N 1.608 121.971 120.400 -0.061 0.000 2.688 113 D HA 0.342 4.982 4.640 -0.001 0.000 0.228 113 D C -0.345 175.803 176.300 -0.252 0.000 1.116 113 D CA 0.116 54.022 54.000 -0.156 0.000 1.023 113 D CB 0.145 40.832 40.800 -0.189 0.000 1.100 113 D HN 0.369 nan 8.370 nan 0.000 0.487 114 V N 1.842 121.631 119.914 -0.208 0.000 2.465 114 V HA 0.196 4.316 4.120 -0.001 0.000 0.279 114 V C 0.793 176.723 176.094 -0.273 0.000 1.045 114 V CA -0.819 61.328 62.300 -0.255 0.000 0.938 114 V CB 1.629 33.328 31.823 -0.207 0.000 0.986 114 V HN 0.244 nan 8.190 nan 0.000 0.467 115 L N 4.783 125.814 121.223 -0.320 0.000 2.416 115 L HA 0.248 4.588 4.340 -0.001 0.000 0.272 115 L C 0.082 176.794 176.870 -0.263 0.000 1.161 115 L CA -0.243 54.429 54.840 -0.280 0.000 0.845 115 L CB 1.072 42.952 42.059 -0.298 0.000 1.119 115 L HN 0.364 nan 8.230 nan 0.000 0.464 116 V N 2.751 122.539 119.914 -0.210 0.000 2.585 116 V HA 0.155 4.274 4.120 -0.001 0.000 0.296 116 V C 0.649 176.669 176.094 -0.124 0.000 1.035 116 V CA 0.193 62.387 62.300 -0.178 0.000 1.084 116 V CB 0.818 32.568 31.823 -0.122 0.000 0.953 116 V HN 0.991 nan 8.190 nan 0.000 0.483 117 T N 3.908 118.399 114.554 -0.106 0.000 2.838 117 T HA 0.820 5.170 4.350 -0.001 0.000 0.292 117 T C -0.608 174.080 174.700 -0.020 0.000 1.113 117 T CA -1.011 61.054 62.100 -0.058 0.000 1.008 117 T CB 2.696 71.523 68.868 -0.068 0.000 1.259 117 T HN 0.589 nan 8.240 nan 0.000 0.520 118 R N -0.564 119.937 120.500 0.001 0.000 2.756 118 R HA 0.422 4.761 4.340 -0.001 0.000 0.273 118 R C -1.250 175.055 176.300 0.008 0.000 1.030 118 R CA -0.792 55.295 56.100 -0.021 0.000 0.887 118 R CB 1.176 31.439 30.300 -0.061 0.000 1.274 118 R HN 0.906 nan 8.270 nan 0.000 0.461 119 E N 0.089 120.265 120.200 -0.041 0.000 2.230 119 E HA -0.151 4.199 4.350 -0.001 0.000 0.206 119 E C -2.510 174.195 176.600 0.175 0.000 1.309 119 E CA 0.501 56.955 56.400 0.090 0.000 0.697 119 E CB -1.178 28.611 29.700 0.149 0.000 1.146 119 E HN 0.249 nan 8.360 nan 0.000 0.363 120 P HA 0.325 nan 4.420 nan 0.000 0.276 120 P C -0.531 176.554 177.300 -0.359 0.000 1.261 120 P CA -0.175 62.859 63.100 -0.108 0.000 0.800 120 P CB 0.662 32.255 31.700 -0.178 0.000 1.066 121 Y N -2.599 117.251 120.300 -0.750 0.000 2.953 121 Y HA 0.706 5.256 4.550 -0.000 0.000 0.321 121 Y C -1.753 173.721 175.900 -0.710 0.000 1.514 121 Y CA -1.273 56.128 58.100 -1.166 0.000 1.091 121 Y CB 0.131 38.246 38.460 -0.575 0.000 1.700 121 Y HN 0.131 nan 8.280 nan 0.000 0.436 122 V N 0.724 120.401 119.914 -0.394 0.000 2.888 122 V HA 0.768 4.888 4.120 -0.001 0.000 0.309 122 V C -0.943 174.946 176.094 -0.341 0.000 1.114 122 V CA -0.432 61.568 62.300 -0.500 0.000 0.940 122 V CB 1.545 32.643 31.823 -1.209 0.000 1.021 122 V HN 0.883 nan 8.190 nan 0.000 0.426 123 S N 1.906 117.505 115.700 -0.168 0.000 2.543 123 S HA 0.624 5.093 4.470 -0.001 0.000 0.271 123 S C -0.930 173.753 174.600 0.140 0.000 1.148 123 S CA -0.355 57.832 58.200 -0.022 0.000 0.914 123 S CB 1.314 64.339 63.200 -0.291 0.000 1.096 123 S HN 0.860 nan 8.310 nan 0.000 0.471 124 C N 3.354 122.813 119.300 0.266 0.000 2.366 124 C HA 0.719 5.179 4.460 -0.001 0.000 0.345 124 C C 0.074 175.136 174.990 0.120 0.000 1.209 124 C CA -0.729 58.442 59.018 0.256 0.000 2.050 124 C CB 0.631 28.618 27.740 0.410 0.000 2.359 124 C HN 0.845 nan 8.230 nan 0.000 0.527 125 D N 1.699 122.004 120.400 -0.159 0.000 2.440 125 D HA 0.332 4.971 4.640 -0.001 0.000 0.258 125 D C -1.680 174.077 176.300 -0.905 0.000 1.092 125 D CA -1.718 51.863 54.000 -0.699 0.000 1.016 125 D CB 0.309 40.843 40.800 -0.444 0.000 1.141 125 D HN 0.153 nan 8.370 nan 0.000 0.552 126 P HA -0.103 nan 4.420 nan 0.000 0.219 126 P C 0.223 177.310 177.300 -0.354 0.000 1.146 126 P CA 1.321 63.810 63.100 -1.018 0.000 0.808 126 P CB 0.205 31.354 31.700 -0.919 0.000 0.779 127 D N -2.905 117.322 120.400 -0.289 0.000 2.469 127 D HA 0.118 4.757 4.640 -0.001 0.000 0.213 127 D C 0.238 176.486 176.300 -0.086 0.000 1.135 127 D CA 0.003 53.923 54.000 -0.132 0.000 0.834 127 D CB 0.218 40.945 40.800 -0.121 0.000 1.009 127 D HN 0.131 nan 8.370 nan 0.000 0.507 128 E N -0.825 119.319 120.200 -0.093 0.000 2.380 128 E HA 0.365 4.715 4.350 -0.001 0.000 0.281 128 E C -1.933 174.655 176.600 -0.020 0.000 0.999 128 E CA -0.864 55.502 56.400 -0.058 0.000 0.800 128 E CB 2.225 31.875 29.700 -0.084 0.000 1.228 128 E HN 0.107 nan 8.360 nan 0.000 0.436 129 C N 3.547 122.848 119.300 0.002 0.000 2.411 129 C HA 0.772 5.231 4.460 -0.001 0.000 0.330 129 C C -0.678 174.251 174.990 -0.102 0.000 1.224 129 C CA -0.275 58.765 59.018 0.036 0.000 1.770 129 C CB 0.136 27.978 27.740 0.170 0.000 2.297 129 C HN 0.761 nan 8.230 nan 0.000 0.507 130 R N 3.315 123.757 120.500 -0.096 0.000 2.795 130 R HA 0.641 4.981 4.340 -0.001 0.000 0.275 130 R C -1.262 174.863 176.300 -0.290 0.000 0.981 130 R CA -0.565 55.352 56.100 -0.307 0.000 0.917 130 R CB 1.310 31.398 30.300 -0.355 0.000 1.202 130 R HN 0.546 nan 8.270 nan 0.000 0.469 131 F N 1.231 120.649 119.950 -0.887 0.000 2.382 131 F HA 0.342 4.869 4.527 -0.001 0.000 0.331 131 F C -0.007 174.883 175.800 -1.517 0.000 1.121 131 F CA -0.565 56.703 58.000 -1.220 0.000 1.183 131 F CB 0.373 38.337 39.000 -1.726 0.000 1.207 131 F HN 0.293 nan 8.300 nan 0.000 0.555 132 Y N -0.067 119.609 120.300 -1.039 0.000 2.524 132 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 132 Y C -0.088 175.466 175.900 -0.575 0.000 1.005 132 Y CA -1.188 56.396 58.100 -0.861 0.000 1.025 132 Y CB 1.949 39.608 38.460 -1.335 0.000 1.275 132 Y HN 0.724 nan 8.280 nan 0.000 0.460 133 A N 1.165 123.976 122.820 -0.014 0.000 2.540 133 A HA 0.705 5.025 4.320 -0.001 0.000 0.291 133 A C -2.297 175.357 177.584 0.118 0.000 1.083 133 A CA -0.934 51.161 52.037 0.098 0.000 0.650 133 A CB 0.942 20.090 19.000 0.247 0.000 1.292 133 A HN 0.645 nan 8.150 nan 0.000 0.435 134 L N 1.923 123.215 121.223 0.115 0.000 2.270 134 L HA 0.429 4.768 4.340 -0.001 0.000 0.286 134 L C 0.889 177.791 176.870 0.054 0.000 1.059 134 L CA -0.314 54.583 54.840 0.096 0.000 0.839 134 L CB 1.171 43.307 42.059 0.129 0.000 1.221 134 L HN 0.713 nan 8.230 nan 0.000 0.431 135 S N 1.768 117.482 115.700 0.023 0.000 2.573 135 S HA 0.051 4.520 4.470 -0.001 0.000 0.277 135 S C 0.875 175.489 174.600 0.023 0.000 1.346 135 S CA -0.232 57.957 58.200 -0.018 0.000 1.034 135 S CB 0.759 63.931 63.200 -0.048 0.000 0.879 135 S HN 0.622 nan 8.310 nan 0.000 0.528 136 Q N 1.780 121.588 119.800 0.014 0.000 2.282 136 Q HA 0.189 4.529 4.340 -0.001 0.000 0.206 136 Q C 1.046 177.093 176.000 0.078 0.000 0.878 136 Q CA 0.576 56.419 55.803 0.066 0.000 0.944 136 Q CB 0.616 29.392 28.738 0.063 0.000 1.100 136 Q HN 1.147 nan 8.270 nan 0.000 0.509 137 G N 1.882 110.694 108.800 0.020 0.000 2.256 137 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.272 137 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.272 137 G C -0.016 174.840 174.900 -0.074 0.000 1.076 137 G CA 0.855 45.951 45.100 -0.005 0.000 0.882 137 G HN 0.330 nan 8.290 nan 0.000 0.497 138 T N -1.208 113.299 114.554 -0.078 0.000 2.907 138 T HA 0.639 4.988 4.350 -0.001 0.000 0.344 138 T C 0.250 174.888 174.700 -0.104 0.000 1.675 138 T CA 0.914 62.968 62.100 -0.076 0.000 1.076 138 T CB 0.888 69.753 68.868 -0.003 0.000 1.483 138 T HN 1.449 nan 8.240 nan 0.000 0.487 139 T N 1.647 116.138 114.554 -0.106 0.000 2.849 139 T HA 0.528 4.878 4.350 -0.001 0.000 0.284 139 T C 1.907 176.515 174.700 -0.152 0.000 1.004 139 T CA -0.702 61.311 62.100 -0.145 0.000 1.021 139 T CB 0.464 69.253 68.868 -0.131 0.000 1.013 139 T HN 0.541 nan 8.240 nan 0.000 0.527 140 I N 0.178 120.607 120.570 -0.235 0.000 2.252 140 I HA -0.088 4.081 4.170 -0.001 0.000 0.245 140 I C 2.774 178.754 176.117 -0.229 0.000 1.102 140 I CA 0.905 61.966 61.300 -0.398 0.000 1.385 140 I CB -0.308 37.354 38.000 -0.564 0.000 1.064 140 I HN 0.494 nan 8.210 nan 0.000 0.414 141 R N 1.347 121.809 120.500 -0.064 0.000 2.275 141 R HA 0.139 4.478 4.340 -0.001 0.000 0.199 141 R C 0.944 177.267 176.300 0.038 0.000 0.989 141 R CA 0.173 56.302 56.100 0.049 0.000 1.016 141 R CB -0.682 29.640 30.300 0.038 0.000 0.918 141 R HN 0.308 nan 8.270 nan 0.000 0.473 142 G N 0.690 109.492 108.800 0.004 0.000 2.544 142 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.242 142 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.242 142 G C 0.542 175.463 174.900 0.034 0.000 1.247 142 G CA -0.409 44.708 45.100 0.028 0.000 0.840 142 G HN 0.095 nan 8.290 nan 0.000 0.578 143 K N 0.022 120.409 120.400 -0.022 0.000 2.211 143 K HA -0.091 4.229 4.320 -0.001 0.000 0.203 143 K C 1.730 178.241 176.600 -0.150 0.000 1.050 143 K CA 1.111 57.331 56.287 -0.111 0.000 0.945 143 K CB -0.018 32.349 32.500 -0.221 0.000 0.732 143 K HN 0.684 nan 8.250 nan 0.000 0.451 144 H N -0.321 118.733 119.070 -0.026 0.000 2.563 144 H HA -0.021 4.535 4.556 -0.001 0.000 0.272 144 H C 2.025 177.359 175.328 0.011 0.000 1.005 144 H CA 1.017 57.044 56.048 -0.034 0.000 1.171 144 H CB 0.065 29.776 29.762 -0.084 0.000 1.351 144 H HN 0.188 nan 8.280 nan 0.000 0.602 145 S N 0.025 115.798 115.700 0.122 0.000 2.474 145 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 145 S C 1.180 175.917 174.600 0.228 0.000 0.997 145 S CA 0.167 58.453 58.200 0.143 0.000 0.949 145 S CB -0.263 62.989 63.200 0.086 0.000 0.766 145 S HN 0.297 nan 8.310 nan 0.000 0.517 146 N N 1.944 120.748 118.700 0.173 0.000 2.431 146 N HA 0.369 5.108 4.740 -0.001 0.000 0.265 146 N C 0.909 176.514 175.510 0.159 0.000 1.184 146 N CA 1.103 54.257 53.050 0.172 0.000 0.943 146 N CB 0.173 38.650 38.487 -0.018 0.000 1.080 146 N HN 0.504 nan 8.380 nan 0.000 0.477 147 G N 2.166 111.089 108.800 0.206 0.000 2.163 147 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.213 147 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.213 147 G C 0.706 175.696 174.900 0.149 0.000 0.991 147 G CA 0.420 45.633 45.100 0.188 0.000 0.653 147 G HN 0.705 nan 8.290 nan 0.000 0.518 148 T N -0.863 113.775 114.554 0.140 0.000 3.160 148 T HA 0.307 4.656 4.350 -0.001 0.000 0.257 148 T C 2.177 176.893 174.700 0.027 0.000 1.147 148 T CA 0.729 62.898 62.100 0.115 0.000 1.064 148 T CB 0.179 69.128 68.868 0.135 0.000 0.949 148 T HN 0.522 nan 8.240 nan 0.000 0.526 149 I N 0.898 121.420 120.570 -0.080 0.000 2.315 149 I HA -0.163 4.007 4.170 -0.001 0.000 0.251 149 I C 0.655 176.643 176.117 -0.215 0.000 1.125 149 I CA 1.084 62.270 61.300 -0.190 0.000 1.392 149 I CB -0.148 37.687 38.000 -0.276 0.000 1.065 149 I HN 0.333 nan 8.210 nan 0.000 0.424 150 H N 1.498 120.578 119.070 0.017 0.000 2.732 150 H HA 0.013 4.569 4.556 -0.001 0.000 0.351 150 H C 0.468 175.782 175.328 -0.022 0.000 1.090 150 H CA 0.051 56.093 56.048 -0.010 0.000 1.431 150 H CB 0.884 30.644 29.762 -0.003 0.000 1.447 150 H HN 0.223 nan 8.280 nan 0.000 0.582 151 D N 1.830 122.269 120.400 0.065 0.000 2.271 151 D HA -0.003 4.637 4.640 -0.001 0.000 0.206 151 D C 0.297 176.566 176.300 -0.053 0.000 0.967 151 D CA 0.945 54.944 54.000 -0.001 0.000 0.867 151 D CB 0.659 41.431 40.800 -0.046 0.000 0.960 151 D HN 0.376 nan 8.370 nan 0.000 0.509 152 R N 0.306 120.699 120.500 -0.178 0.000 2.468 152 R HA 0.406 4.746 4.340 -0.001 0.000 0.302 152 R C -0.709 175.449 176.300 -0.238 0.000 1.041 152 R CA -0.268 55.551 56.100 -0.469 0.000 0.899 152 R CB 1.900 31.525 30.300 -1.126 0.000 1.167 152 R HN -0.020 nan 8.270 nan 0.000 0.483 153 S N 1.065 116.743 115.700 -0.037 0.000 2.651 153 S HA 0.189 4.659 4.470 -0.001 0.000 0.279 153 S C 0.351 174.865 174.600 -0.142 0.000 1.148 153 S CA -0.945 57.175 58.200 -0.133 0.000 0.837 153 S CB 2.024 65.142 63.200 -0.137 0.000 1.138 153 S HN 0.459 nan 8.310 nan 0.000 0.478 154 Q N -0.419 119.061 119.800 -0.535 0.000 2.437 154 Q HA 0.120 4.460 4.340 -0.001 0.000 0.210 154 Q C 0.159 175.908 176.000 -0.418 0.000 0.972 154 Q CA 1.314 56.826 55.803 -0.485 0.000 0.903 154 Q CB -0.478 27.935 28.738 -0.541 0.000 0.967 154 Q HN 0.792 nan 8.270 nan 0.000 0.486 155 Y N -0.517 119.823 120.300 0.066 0.000 2.457 155 Y HA 0.246 4.795 4.550 -0.000 0.000 0.263 155 Y C 0.284 176.203 175.900 0.031 0.000 1.164 155 Y CA -0.362 57.754 58.100 0.028 0.000 1.274 155 Y CB 0.029 38.492 38.460 0.005 0.000 1.097 155 Y HN -0.121 nan 8.280 nan 0.000 0.523 156 R N 1.074 121.647 120.500 0.122 0.000 2.500 156 R HA 0.615 4.955 4.340 -0.001 0.000 0.277 156 R C -0.417 175.917 176.300 0.056 0.000 1.026 156 R CA 0.367 56.532 56.100 0.108 0.000 1.058 156 R CB 0.618 31.017 30.300 0.166 0.000 1.078 156 R HN 0.287 nan 8.270 nan 0.000 0.509 157 D N 1.275 121.696 120.400 0.034 0.000 2.654 157 D HA 0.283 4.923 4.640 -0.001 0.000 0.231 157 D C -1.445 174.854 176.300 -0.001 0.000 1.239 157 D CA -0.780 53.213 54.000 -0.011 0.000 0.790 157 D CB 1.493 42.270 40.800 -0.039 0.000 1.480 157 D HN 0.361 nan 8.370 nan 0.000 0.442 158 L N 1.359 122.566 121.223 -0.026 0.000 2.313 158 L HA 0.697 5.036 4.340 -0.001 0.000 0.282 158 L C -0.009 176.842 176.870 -0.031 0.000 1.092 158 L CA -0.160 54.683 54.840 0.005 0.000 0.831 158 L CB 0.158 42.228 42.059 0.019 0.000 1.159 158 L HN 0.621 nan 8.230 nan 0.000 0.442 159 I N 1.999 122.571 120.570 0.004 0.000 2.740 159 I HA 0.870 5.040 4.170 -0.001 0.000 0.303 159 I C -0.358 175.723 176.117 -0.059 0.000 1.044 159 I CA -0.584 60.709 61.300 -0.012 0.000 1.064 159 I CB 2.202 40.216 38.000 0.024 0.000 1.249 159 I HN 0.633 nan 8.210 nan 0.000 0.433 160 S N 2.581 118.163 115.700 -0.196 0.000 2.599 160 S HA 0.882 5.352 4.470 -0.001 0.000 0.294 160 S C -1.314 173.223 174.600 -0.105 0.000 1.094 160 S CA -0.618 57.238 58.200 -0.573 0.000 0.931 160 S CB 1.541 64.018 63.200 -1.204 0.000 1.093 160 S HN 1.061 nan 8.310 nan 0.000 0.488 161 W N -1.224 119.850 121.300 -0.376 0.000 3.066 161 W HA 0.704 5.363 4.660 -0.000 0.000 0.330 161 W C -3.676 172.693 176.519 -0.250 0.000 1.253 161 W CA -2.155 55.044 57.345 -0.244 0.000 1.187 161 W CB -0.253 29.103 29.460 -0.173 0.000 1.434 161 W HN 0.491 nan 8.180 nan 0.000 0.572 162 P HA 0.041 nan 4.420 nan 0.000 0.268 162 P C -0.157 176.869 177.300 -0.457 0.000 1.205 162 P CA -0.029 62.930 63.100 -0.234 0.000 0.771 162 P CB 0.539 32.170 31.700 -0.115 0.000 0.858 163 L N 3.469 124.326 121.223 -0.610 0.000 2.601 163 L HA -0.098 4.242 4.340 -0.001 0.000 0.277 163 L C 0.706 177.110 176.870 -0.777 0.000 1.219 163 L CA 1.466 55.716 54.840 -0.983 0.000 0.915 163 L CB -0.806 40.848 42.059 -0.676 0.000 1.160 163 L HN 0.554 nan 8.230 nan 0.000 0.494 164 S N 0.781 115.843 115.700 -1.064 0.000 2.981 164 S HA -0.215 4.254 4.470 -0.001 0.000 0.274 164 S C 0.511 175.089 174.600 -0.037 0.000 1.297 164 S CA 1.211 59.211 58.200 -0.332 0.000 1.266 164 S CB -1.973 61.096 63.200 -0.218 0.000 1.542 164 S HN 1.138 nan 8.310 nan 0.000 0.674 165 S N 1.905 117.603 115.700 -0.003 0.000 2.632 165 S HA 0.683 5.153 4.470 -0.001 0.000 0.267 165 S C -2.363 172.426 174.600 0.315 0.000 1.276 165 S CA -1.277 57.000 58.200 0.129 0.000 0.998 165 S CB 1.189 64.445 63.200 0.093 0.000 0.953 165 S HN 0.188 nan 8.310 nan 0.000 0.547 166 P HA 0.395 nan 4.420 nan 0.000 0.281 166 P C -2.873 174.040 177.300 -0.645 0.000 1.264 166 P CA -2.415 60.627 63.100 -0.096 0.000 0.824 166 P CB -0.132 31.511 31.700 -0.095 0.000 1.092 167 P HA 0.085 nan 4.420 nan 0.000 0.273 167 P C -0.142 176.718 177.300 -0.734 0.000 1.428 167 P CA 0.282 62.421 63.100 -1.602 0.000 0.995 167 P CB -0.444 29.998 31.700 -2.097 0.000 1.286 168 T N -0.950 113.301 114.554 -0.505 0.000 2.952 168 T HA 0.250 4.599 4.350 -0.001 0.000 0.286 168 T C 1.362 175.813 174.700 -0.415 0.000 1.024 168 T CA -0.707 61.157 62.100 -0.394 0.000 1.029 168 T CB 0.796 69.503 68.868 -0.268 0.000 1.094 168 T HN -0.057 nan 8.240 nan 0.000 0.515 169 V N 0.977 120.543 119.914 -0.580 0.000 2.469 169 V HA -0.137 3.982 4.120 -0.001 0.000 0.251 169 V C 1.826 177.645 176.094 -0.459 0.000 1.064 169 V CA 1.644 63.586 62.300 -0.598 0.000 1.066 169 V CB -1.194 30.129 31.823 -0.833 0.000 0.667 169 V HN 0.916 nan 8.190 nan 0.000 0.461 170 Y N 0.873 121.118 120.300 -0.091 0.000 2.500 170 Y HA 0.158 4.708 4.550 -0.001 0.000 0.270 170 Y C 1.846 177.708 175.900 -0.063 0.000 1.134 170 Y CA 0.127 58.185 58.100 -0.070 0.000 1.293 170 Y CB -0.463 37.961 38.460 -0.060 0.000 1.063 170 Y HN 0.568 nan 8.280 nan 0.000 0.534 171 N N -1.555 117.151 118.700 0.010 0.000 2.170 171 N HA 0.099 4.839 4.740 -0.001 0.000 0.222 171 N C -0.480 175.029 175.510 -0.002 0.000 1.218 171 N CA -0.052 53.005 53.050 0.012 0.000 0.889 171 N CB -0.019 38.482 38.487 0.023 0.000 1.083 171 N HN -0.129 nan 8.380 nan 0.000 0.520 172 S N 0.950 116.617 115.700 -0.055 0.000 2.499 172 S HA 0.296 4.766 4.470 -0.001 0.000 0.279 172 S C -0.170 174.405 174.600 -0.041 0.000 1.219 172 S CA -0.719 57.460 58.200 -0.036 0.000 1.062 172 S CB 1.646 64.770 63.200 -0.125 0.000 0.978 172 S HN 0.334 nan 8.310 nan 0.000 0.489 173 R N 2.767 123.243 120.500 -0.040 0.000 2.294 173 R HA 0.457 4.797 4.340 -0.001 0.000 0.319 173 R C -1.242 175.001 176.300 -0.095 0.000 0.984 173 R CA -0.499 55.559 56.100 -0.070 0.000 0.861 173 R CB 0.614 30.865 30.300 -0.082 0.000 1.104 173 R HN 0.446 nan 8.270 nan 0.000 0.451 174 V N 5.476 125.327 119.914 -0.105 0.000 2.455 174 V HA 0.049 4.168 4.120 -0.001 0.000 0.273 174 V C 0.836 176.803 176.094 -0.210 0.000 1.045 174 V CA -0.057 62.160 62.300 -0.139 0.000 0.976 174 V CB 1.329 33.076 31.823 -0.126 0.000 0.993 174 V HN 0.898 nan 8.190 nan 0.000 0.475 175 E N 2.881 122.939 120.200 -0.237 0.000 2.140 175 E HA 0.076 4.426 4.350 -0.001 0.000 0.191 175 E C 0.496 176.676 176.600 -0.701 0.000 0.973 175 E CA 0.997 57.194 56.400 -0.338 0.000 0.829 175 E CB 0.358 29.959 29.700 -0.165 0.000 0.781 175 E HN 0.923 nan 8.360 nan 0.000 0.466 176 C N -1.056 117.910 119.300 -0.557 0.000 3.176 176 C HA 0.481 4.941 4.460 -0.001 0.000 0.343 176 C C -1.026 173.795 174.990 -0.281 0.000 1.332 176 C CA -1.405 57.221 59.018 -0.654 0.000 1.200 176 C CB 0.449 27.638 27.740 -0.919 0.000 1.440 176 C HN 0.022 nan 8.230 nan 0.000 0.458 177 I N 2.387 122.862 120.570 -0.159 0.000 2.353 177 I HA 0.818 4.988 4.170 -0.001 0.000 0.293 177 I C 0.899 176.953 176.117 -0.105 0.000 0.992 177 I CA 1.316 62.567 61.300 -0.083 0.000 1.268 177 I CB 0.530 38.515 38.000 -0.025 0.000 1.387 177 I HN 1.556 nan 8.210 nan 0.000 0.478 178 G N 6.376 115.109 108.800 -0.112 0.000 2.362 178 G HA2 0.054 4.013 3.960 -0.001 0.000 0.288 178 G HA3 0.054 4.013 3.960 -0.001 0.000 0.288 178 G C -0.969 173.866 174.900 -0.107 0.000 1.305 178 G CA -0.394 44.560 45.100 -0.242 0.000 0.910 178 G HN 0.653 nan 8.290 nan 0.000 0.518 179 W N -0.247 121.066 121.300 0.021 0.000 2.467 179 W HA 0.649 5.308 4.660 -0.001 0.000 0.369 179 W C -0.057 176.491 176.519 0.049 0.000 0.938 179 W CA 0.121 57.483 57.345 0.029 0.000 1.845 179 W CB 0.370 29.837 29.460 0.012 0.000 1.167 179 W HN 0.904 nan 8.180 nan 0.000 0.558 180 S N 1.781 117.537 115.700 0.092 0.000 2.543 180 S HA 0.593 5.063 4.470 -0.001 0.000 0.271 180 S C -0.676 173.938 174.600 0.024 0.000 1.148 180 S CA -0.039 58.253 58.200 0.152 0.000 0.914 180 S CB 1.666 64.996 63.200 0.218 0.000 1.096 180 S HN 0.250 nan 8.310 nan 0.000 0.471 181 S N 2.189 117.923 115.700 0.056 0.000 2.671 181 S HA 0.897 5.366 4.470 -0.001 0.000 0.277 181 S C -0.692 173.876 174.600 -0.053 0.000 1.165 181 S CA -0.497 57.720 58.200 0.028 0.000 0.822 181 S CB 1.732 65.010 63.200 0.131 0.000 1.150 181 S HN 0.903 nan 8.310 nan 0.000 0.479 182 T N -0.254 114.261 114.554 -0.065 0.000 2.792 182 T HA 0.756 5.106 4.350 -0.001 0.000 0.303 182 T C -1.712 172.977 174.700 -0.018 0.000 1.310 182 T CA -0.254 61.752 62.100 -0.157 0.000 1.007 182 T CB 1.568 70.291 68.868 -0.241 0.000 1.335 182 T HN 1.170 nan 8.240 nan 0.000 0.504 183 S N 0.078 115.766 115.700 -0.019 0.000 2.535 183 S HA 0.756 5.226 4.470 -0.001 0.000 0.272 183 S C -1.408 173.192 174.600 -0.001 0.000 1.149 183 S CA -0.362 57.840 58.200 0.004 0.000 0.888 183 S CB 0.307 63.481 63.200 -0.043 0.000 1.110 183 S HN 1.373 nan 8.310 nan 0.000 0.463 184 c N 2.620 121.253 118.600 0.055 0.000 3.284 184 c HA 0.669 5.238 4.570 -0.001 0.000 0.338 184 c C -1.061 173.153 174.090 0.207 0.000 1.237 184 c CA -0.900 55.512 56.329 0.138 0.000 1.276 184 c CB 0.867 43.458 42.510 0.134 0.000 1.601 184 c HN 0.976 nan 8.230 nan 0.000 0.494 185 H N 1.416 120.615 119.070 0.214 0.000 2.467 185 H HA 0.355 4.911 4.556 -0.001 0.000 0.331 185 H C 0.029 175.589 175.328 0.386 0.000 1.120 185 H CA 0.742 56.919 56.048 0.216 0.000 1.270 185 H CB 2.025 31.807 29.762 0.034 0.000 1.466 185 H HN 0.965 nan 8.280 nan 0.000 0.504 186 D N 1.634 122.301 120.400 0.444 0.000 2.349 186 D HA 0.122 4.762 4.640 -0.001 0.000 0.214 186 D C 1.436 178.187 176.300 0.751 0.000 1.063 186 D CA 0.574 54.912 54.000 0.563 0.000 0.847 186 D CB 0.472 41.570 40.800 0.498 0.000 0.933 186 D HN 0.845 nan 8.370 nan 0.000 0.513 187 G N 0.392 109.728 108.800 0.894 0.000 2.279 187 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.223 187 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.223 187 G C 1.431 176.569 174.900 0.397 0.000 1.015 187 G CA 0.159 45.654 45.100 0.658 0.000 0.621 187 G HN 0.386 nan 8.290 nan 0.000 0.506 188 R N 0.218 120.916 120.500 0.330 0.000 2.119 188 R HA 0.687 5.027 4.340 -0.001 0.000 0.202 188 R C 1.048 177.344 176.300 -0.006 0.000 1.114 188 R CA 1.152 57.320 56.100 0.113 0.000 1.089 188 R CB 0.467 30.710 30.300 -0.094 0.000 1.000 188 R HN 0.789 nan 8.270 nan 0.000 0.487 189 A N 0.414 123.064 122.820 -0.284 0.000 2.583 189 A HA 0.568 4.888 4.320 -0.001 0.000 0.289 189 A C -1.460 175.532 177.584 -0.987 0.000 1.151 189 A CA -0.712 50.883 52.037 -0.737 0.000 0.695 189 A CB 1.268 19.810 19.000 -0.763 0.000 1.290 189 A HN 0.157 nan 8.150 nan 0.000 0.419 190 R N 0.552 120.608 120.500 -0.740 0.000 2.297 190 R HA 0.591 4.931 4.340 -0.001 0.000 0.308 190 R C -0.427 175.787 176.300 -0.144 0.000 1.029 190 R CA -0.307 55.594 56.100 -0.333 0.000 0.929 190 R CB 0.742 30.993 30.300 -0.082 0.000 1.046 190 R HN 0.818 nan 8.270 nan 0.000 0.461 191 M N 3.184 122.836 119.600 0.086 0.000 2.209 191 M HA 0.296 4.776 4.480 -0.001 0.000 0.355 191 M C -1.265 175.088 176.300 0.088 0.000 1.171 191 M CA 0.032 55.439 55.300 0.178 0.000 1.069 191 M CB 1.525 34.240 32.600 0.193 0.000 1.622 191 M HN 0.591 nan 8.290 nan 0.000 0.459 192 S N 5.803 121.563 115.700 0.101 0.000 2.557 192 S HA 0.668 5.138 4.470 -0.001 0.000 0.291 192 S C -0.912 173.727 174.600 0.065 0.000 1.116 192 S CA -0.693 57.537 58.200 0.050 0.000 0.992 192 S CB 1.430 64.628 63.200 -0.004 0.000 1.028 192 S HN 0.692 nan 8.310 nan 0.000 0.484 193 I N 1.832 122.411 120.570 0.016 0.000 2.436 193 I HA 0.483 4.653 4.170 -0.001 0.000 0.289 193 I C -0.757 175.368 176.117 0.013 0.000 1.010 193 I CA -0.486 60.832 61.300 0.031 0.000 1.098 193 I CB 1.637 39.624 38.000 -0.021 0.000 1.266 193 I HN 0.512 nan 8.210 nan 0.000 0.434 194 C N 6.992 126.305 119.300 0.022 0.000 2.563 194 C HA 0.665 5.125 4.460 -0.001 0.000 0.314 194 C C -0.293 174.627 174.990 -0.115 0.000 1.199 194 C CA -0.428 58.554 59.018 -0.061 0.000 1.564 194 C CB 1.411 29.095 27.740 -0.094 0.000 2.173 194 C HN 0.621 nan 8.230 nan 0.000 0.485 195 I N 3.758 124.155 120.570 -0.288 0.000 2.474 195 I HA 0.597 4.767 4.170 -0.001 0.000 0.294 195 I C 0.146 175.685 176.117 -0.962 0.000 1.005 195 I CA 0.367 61.385 61.300 -0.471 0.000 1.113 195 I CB 1.963 39.693 38.000 -0.449 0.000 1.289 195 I HN 0.787 nan 8.210 nan 0.000 0.436 196 S N 3.573 118.822 115.700 -0.753 0.000 2.651 196 S HA 1.021 5.491 4.470 -0.001 0.000 0.279 196 S C -0.476 174.009 174.600 -0.191 0.000 1.148 196 S CA -0.268 57.499 58.200 -0.720 0.000 0.837 196 S CB 2.308 65.314 63.200 -0.323 0.000 1.138 196 S HN 1.322 nan 8.310 nan 0.000 0.478 197 G N 0.488 109.409 108.800 0.202 0.000 2.347 197 G HA2 0.304 4.263 3.960 -0.001 0.000 0.477 197 G HA3 0.304 4.263 3.960 -0.001 0.000 0.477 197 G C -3.555 171.560 174.900 0.359 0.000 1.349 197 G CA -0.414 44.833 45.100 0.246 0.000 1.000 197 G HN 0.769 nan 8.290 nan 0.000 0.605 198 P HA 0.268 nan 4.420 nan 0.000 0.276 198 P C 0.506 177.854 177.300 0.081 0.000 1.252 198 P CA -0.449 62.700 63.100 0.082 0.000 0.802 198 P CB 0.738 32.458 31.700 0.034 0.000 1.035 199 N N 1.389 120.080 118.700 -0.014 0.000 2.137 199 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 199 N C 1.124 176.635 175.510 0.001 0.000 1.017 199 N CA 1.595 54.626 53.050 -0.033 0.000 0.859 199 N CB -0.867 37.571 38.487 -0.082 0.000 1.002 199 N HN 0.580 nan 8.380 nan 0.000 0.428 200 N N -0.748 117.951 118.700 -0.000 0.000 2.270 200 N HA 0.029 4.769 4.740 -0.001 0.000 0.198 200 N C -0.227 175.283 175.510 -0.000 0.000 1.117 200 N CA 0.159 53.204 53.050 -0.008 0.000 0.845 200 N CB 0.093 38.573 38.487 -0.011 0.000 0.980 200 N HN -0.051 nan 8.380 nan 0.000 0.486 201 N N -0.311 118.402 118.700 0.023 0.000 2.498 201 N HA 0.251 4.991 4.740 -0.001 0.000 0.272 201 N C -1.209 174.322 175.510 0.035 0.000 1.534 201 N CA -0.152 52.909 53.050 0.018 0.000 0.873 201 N CB 0.947 39.445 38.487 0.017 0.000 1.415 201 N HN 0.350 nan 8.380 nan 0.000 0.496 202 A N 0.466 123.321 122.820 0.057 0.000 2.332 202 A HA 0.723 5.043 4.320 -0.001 0.000 0.258 202 A C 0.363 177.927 177.584 -0.032 0.000 1.087 202 A CA -0.001 52.075 52.037 0.065 0.000 0.802 202 A CB 0.371 19.491 19.000 0.199 0.000 1.042 202 A HN 0.325 nan 8.150 nan 0.000 0.489 203 S N -0.668 114.983 115.700 -0.082 0.000 2.541 203 S HA 0.747 5.217 4.470 -0.001 0.000 0.271 203 S C -0.598 173.928 174.600 -0.123 0.000 1.133 203 S CA -0.151 57.992 58.200 -0.095 0.000 0.876 203 S CB 1.388 64.549 63.200 -0.065 0.000 1.105 203 S HN 1.950 nan 8.310 nan 0.000 0.470 204 A N 1.584 124.343 122.820 -0.102 0.000 2.301 204 A HA 0.771 5.091 4.320 -0.001 0.000 0.312 204 A C -0.506 177.059 177.584 -0.030 0.000 1.182 204 A CA -0.757 51.248 52.037 -0.053 0.000 0.826 204 A CB 0.620 19.600 19.000 -0.035 0.000 1.134 204 A HN 1.093 nan 8.150 nan 0.000 0.501 205 V N 3.275 123.210 119.914 0.035 0.000 2.495 205 V HA 0.390 4.510 4.120 -0.001 0.000 0.298 205 V C -0.620 175.569 176.094 0.160 0.000 1.031 205 V CA -0.257 62.082 62.300 0.064 0.000 0.871 205 V CB 1.346 33.245 31.823 0.128 0.000 0.988 205 V HN 0.712 nan 8.190 nan 0.000 0.432 206 I N 4.205 124.793 120.570 0.030 0.000 2.312 206 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 206 I C -0.715 175.426 176.117 0.040 0.000 1.008 206 I CA 0.156 61.463 61.300 0.011 0.000 1.226 206 I CB 0.978 38.857 38.000 -0.202 0.000 1.371 206 I HN 0.534 nan 8.210 nan 0.000 0.468 207 W N 6.634 127.909 121.300 -0.042 0.000 2.496 207 W HA 0.508 5.168 4.660 -0.001 0.000 0.327 207 W C -0.731 175.840 176.519 0.086 0.000 1.086 207 W CA -0.583 56.770 57.345 0.014 0.000 1.222 207 W CB 0.904 30.362 29.460 -0.003 0.000 1.304 207 W HN 0.270 nan 8.180 nan 0.000 0.547 208 Y N 3.395 123.788 120.300 0.155 0.000 2.386 208 Y HA 0.234 4.784 4.550 -0.001 0.000 0.334 208 Y C 0.381 176.337 175.900 0.093 0.000 1.002 208 Y CA -1.552 56.605 58.100 0.095 0.000 1.068 208 Y CB 1.184 39.676 38.460 0.054 0.000 1.203 208 Y HN 0.606 nan 8.280 nan 0.000 0.443 209 N N 4.189 122.608 118.700 -0.468 0.000 2.740 209 N HA -0.261 4.478 4.740 -0.001 0.000 0.248 209 N C -0.351 175.133 175.510 -0.042 0.000 1.062 209 N CA 1.551 54.409 53.050 -0.320 0.000 0.704 209 N CB -0.630 37.656 38.487 -0.334 0.000 0.968 209 N HN 0.893 nan 8.380 nan 0.000 0.547 210 R N -2.614 117.932 120.500 0.076 0.000 3.770 210 R HA -0.244 4.095 4.340 -0.001 0.000 0.305 210 R C -0.620 175.934 176.300 0.423 0.000 1.184 210 R CA 1.437 57.682 56.100 0.241 0.000 0.823 210 R CB -1.776 28.591 30.300 0.112 0.000 1.285 210 R HN 0.563 nan 8.270 nan 0.000 0.499 211 R N 0.228 120.922 120.500 0.322 0.000 2.673 211 R HA 0.370 4.710 4.340 -0.001 0.000 0.281 211 R C -2.612 173.472 176.300 -0.361 0.000 0.991 211 R CA -2.143 53.958 56.100 0.002 0.000 0.896 211 R CB 2.284 32.574 30.300 -0.017 0.000 1.201 211 R HN -0.164 nan 8.270 nan 0.000 0.457 212 P HA 0.031 nan 4.420 nan 0.000 0.271 212 P C -0.056 176.976 177.300 -0.447 0.000 1.216 212 P CA -0.019 62.421 63.100 -1.099 0.000 0.771 212 P CB 1.260 32.272 31.700 -1.146 0.000 0.864 213 V N 1.901 121.641 119.914 -0.289 0.000 3.251 213 V HA 0.163 4.282 4.120 -0.001 0.000 0.239 213 V C 0.696 176.739 176.094 -0.084 0.000 1.332 213 V CA 1.131 63.359 62.300 -0.119 0.000 1.224 213 V CB 0.490 32.304 31.823 -0.014 0.000 1.004 213 V HN 0.547 nan 8.190 nan 0.000 0.464 214 T N 0.634 115.138 114.554 -0.083 0.000 2.923 214 T HA 0.652 5.002 4.350 -0.001 0.000 0.311 214 T C -1.503 173.168 174.700 -0.049 0.000 1.183 214 T CA -0.457 61.628 62.100 -0.025 0.000 1.020 214 T CB 2.761 71.675 68.868 0.076 0.000 1.165 214 T HN 0.201 nan 8.240 nan 0.000 0.482 215 E N 1.173 121.350 120.200 -0.038 0.000 2.288 215 E HA 0.730 5.080 4.350 -0.001 0.000 0.268 215 E C -0.992 175.570 176.600 -0.063 0.000 0.885 215 E CA -0.619 55.749 56.400 -0.054 0.000 0.767 215 E CB 2.014 31.680 29.700 -0.057 0.000 1.220 215 E HN 0.465 nan 8.360 nan 0.000 0.427 216 I N 1.779 122.283 120.570 -0.109 0.000 2.478 216 I HA 0.345 4.514 4.170 -0.001 0.000 0.287 216 I C -0.506 175.536 176.117 -0.126 0.000 1.042 216 I CA -1.051 60.153 61.300 -0.159 0.000 1.067 216 I CB 1.714 39.488 38.000 -0.377 0.000 1.233 216 I HN 0.349 nan 8.210 nan 0.000 0.431 217 N N 2.849 121.507 118.700 -0.070 0.000 2.503 217 N HA 0.108 4.848 4.740 -0.001 0.000 0.267 217 N C -0.009 175.479 175.510 -0.037 0.000 1.214 217 N CA 0.227 53.249 53.050 -0.046 0.000 0.959 217 N CB 1.013 39.491 38.487 -0.016 0.000 1.142 217 N HN 0.590 nan 8.380 nan 0.000 0.455 218 T N 1.916 116.425 114.554 -0.075 0.000 2.891 218 T HA -0.042 4.308 4.350 -0.001 0.000 0.296 218 T C 0.928 175.592 174.700 -0.059 0.000 1.025 218 T CA 0.554 62.562 62.100 -0.154 0.000 1.149 218 T CB -0.053 68.730 68.868 -0.141 0.000 1.007 218 T HN 0.643 nan 8.240 nan 0.000 0.528 219 W N 4.031 125.287 121.300 -0.074 0.000 3.013 219 W HA 0.615 5.274 4.660 -0.001 0.000 0.280 219 W C 1.072 177.575 176.519 -0.026 0.000 1.249 219 W CA 0.125 57.428 57.345 -0.070 0.000 1.577 219 W CB -0.037 29.345 29.460 -0.130 0.000 1.057 219 W HN 0.662 nan 8.180 nan 0.000 0.613 220 A N 0.740 123.333 122.820 -0.378 0.000 2.585 220 A HA 0.432 4.751 4.320 -0.001 0.000 0.266 220 A C 1.011 178.505 177.584 -0.150 0.000 1.178 220 A CA -0.318 51.605 52.037 -0.189 0.000 0.966 220 A CB -0.261 18.606 19.000 -0.222 0.000 1.170 220 A HN 0.166 nan 8.150 nan 0.000 0.558 221 R N -0.344 120.058 120.500 -0.164 0.000 3.525 221 R HA -0.157 4.182 4.340 -0.001 0.000 0.276 221 R C -0.457 175.796 176.300 -0.078 0.000 1.116 221 R CA 0.942 56.988 56.100 -0.090 0.000 0.745 221 R CB -2.049 28.227 30.300 -0.041 0.000 1.185 221 R HN 0.391 nan 8.270 nan 0.000 0.454 222 N N 0.661 119.293 118.700 -0.113 0.000 2.839 222 N HA 0.193 4.933 4.740 -0.001 0.000 0.230 222 N C -0.638 174.834 175.510 -0.064 0.000 1.388 222 N CA -0.365 52.643 53.050 -0.071 0.000 0.747 222 N CB 0.437 38.893 38.487 -0.052 0.000 1.411 222 N HN 0.300 nan 8.380 nan 0.000 0.556 223 I N 0.830 121.389 120.570 -0.019 0.000 6.963 223 I HA -0.322 3.848 4.170 -0.001 0.000 0.126 223 I C 0.016 176.187 176.117 0.089 0.000 1.830 223 I CA -0.011 61.325 61.300 0.059 0.000 2.046 223 I CB -0.786 37.203 38.000 -0.020 0.000 3.568 223 I HN 0.346 nan 8.210 nan 0.000 0.172 224 L N 5.980 127.232 121.223 0.049 0.000 2.559 224 L HA 0.195 4.535 4.340 -0.001 0.000 0.282 224 L C 0.849 177.837 176.870 0.196 0.000 1.232 224 L CA 1.059 55.886 54.840 -0.021 0.000 0.885 224 L CB 0.206 42.188 42.059 -0.128 0.000 1.131 224 L HN 0.561 nan 8.230 nan 0.000 0.498 225 R N 2.515 123.131 120.500 0.195 0.000 2.663 225 R HA 0.671 5.010 4.340 -0.001 0.000 0.267 225 R C -1.038 175.357 176.300 0.158 0.000 1.038 225 R CA -0.699 55.537 56.100 0.227 0.000 0.886 225 R CB 1.429 31.863 30.300 0.224 0.000 1.249 225 R HN 0.581 nan 8.270 nan 0.000 0.463 226 T N -0.992 113.584 114.554 0.037 0.000 2.565 226 T HA 0.185 4.535 4.350 -0.001 0.000 0.266 226 T C 0.482 175.112 174.700 -0.116 0.000 0.905 226 T CA -0.364 61.629 62.100 -0.178 0.000 1.122 226 T CB 1.529 70.079 68.868 -0.529 0.000 1.437 226 T HN 0.657 nan 8.240 nan 0.000 0.506 227 Q N 0.064 119.743 119.800 -0.201 0.000 2.079 227 Q HA -0.034 4.306 4.340 -0.001 0.000 0.200 227 Q C -0.055 175.873 176.000 -0.121 0.000 0.974 227 Q CA 1.376 57.083 55.803 -0.161 0.000 0.840 227 Q CB 0.050 28.660 28.738 -0.213 0.000 0.898 227 Q HN 0.620 nan 8.270 nan 0.000 0.430 228 E N -0.478 119.633 120.200 -0.147 0.000 3.286 228 E HA -0.168 4.182 4.350 -0.001 0.000 0.292 228 E C -0.388 176.000 176.600 -0.353 0.000 0.928 228 E CA 1.204 57.549 56.400 -0.092 0.000 0.982 228 E CB -2.208 27.607 29.700 0.191 0.000 1.500 228 E HN 0.474 nan 8.360 nan 0.000 0.441 229 S N -1.590 113.705 115.700 -0.675 0.000 2.727 229 S HA 0.514 4.983 4.470 -0.001 0.000 0.278 229 S C -0.200 173.918 174.600 -0.803 0.000 1.186 229 S CA -0.629 57.042 58.200 -0.880 0.000 0.836 229 S CB 2.153 65.316 63.200 -0.063 0.000 1.186 229 S HN 0.233 nan 8.310 nan 0.000 0.499 230 E N -0.197 119.780 120.200 -0.372 0.000 2.392 230 E HA 0.456 4.805 4.350 -0.001 0.000 0.259 230 E C 0.278 176.839 176.600 -0.066 0.000 1.108 230 E CA -0.894 55.422 56.400 -0.139 0.000 0.916 230 E CB 0.339 30.100 29.700 0.101 0.000 0.989 230 E HN 0.845 nan 8.360 nan 0.000 0.432 231 c N 0.959 119.539 118.600 -0.034 0.000 2.328 231 c HA 0.816 5.386 4.570 -0.001 0.000 0.378 231 c C 0.032 174.143 174.090 0.035 0.000 1.249 231 c CA -0.912 55.412 56.329 -0.010 0.000 2.204 231 c CB 0.241 42.745 42.510 -0.010 0.000 2.218 231 c HN 0.574 nan 8.230 nan 0.000 0.564 232 V N -0.188 119.724 119.914 -0.003 0.000 2.789 232 V HA 0.555 4.675 4.120 -0.001 0.000 0.311 232 V C -0.270 175.786 176.094 -0.064 0.000 1.073 232 V CA -0.228 62.021 62.300 -0.086 0.000 0.921 232 V CB 1.255 32.990 31.823 -0.146 0.000 1.009 232 V HN 1.183 nan 8.190 nan 0.000 0.426 233 c N 2.965 121.511 118.600 -0.090 0.000 2.493 233 c HA 0.721 5.290 4.570 -0.001 0.000 0.326 233 c C -0.280 173.770 174.090 -0.067 0.000 1.200 233 c CA -0.638 55.679 56.329 -0.020 0.000 1.739 233 c CB 1.424 43.988 42.510 0.089 0.000 2.300 233 c HN 0.879 nan 8.230 nan 0.000 0.500 234 Q N 1.881 121.663 119.800 -0.031 0.000 2.275 234 Q HA 0.219 4.559 4.340 -0.001 0.000 0.266 234 Q C -0.375 175.609 176.000 -0.028 0.000 1.002 234 Q CA -0.074 55.719 55.803 -0.017 0.000 0.761 234 Q CB 1.165 29.897 28.738 -0.009 0.000 1.255 234 Q HN 0.884 nan 8.270 nan 0.000 0.446 235 N N 2.301 121.010 118.700 0.015 0.000 2.721 235 N HA -0.272 4.468 4.740 -0.001 0.000 0.249 235 N C 0.517 175.795 175.510 -0.387 0.000 1.072 235 N CA 2.124 55.157 53.050 -0.028 0.000 0.710 235 N CB -1.043 37.440 38.487 -0.006 0.000 0.993 235 N HN 1.068 nan 8.380 nan 0.000 0.547 236 G N -3.204 105.265 108.800 -0.553 0.000 2.199 236 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 236 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 236 G C -0.021 174.632 174.900 -0.412 0.000 0.982 236 G CA 0.230 44.703 45.100 -1.045 0.000 0.632 236 G HN 0.761 nan 8.290 nan 0.000 0.529 237 V N 1.210 121.004 119.914 -0.201 0.000 2.370 237 V HA 0.503 4.623 4.120 -0.001 0.000 0.279 237 V C 0.390 176.510 176.094 0.043 0.000 1.029 237 V CA -0.378 61.895 62.300 -0.044 0.000 0.870 237 V CB 1.416 33.233 31.823 -0.010 0.000 0.984 237 V HN 0.447 nan 8.190 nan 0.000 0.451 238 c N 7.603 126.275 118.600 0.119 0.000 2.294 238 c HA 0.445 5.014 4.570 -0.001 0.000 0.319 238 c C -2.417 171.780 174.090 0.179 0.000 1.164 238 c CA -1.685 54.728 56.329 0.141 0.000 1.497 238 c CB 0.581 43.193 42.510 0.169 0.000 2.061 238 c HN 0.602 nan 8.230 nan 0.000 0.438 239 P HA 0.286 nan 4.420 nan 0.000 0.268 239 P C -0.620 176.668 177.300 -0.020 0.000 1.204 239 P CA 0.276 63.311 63.100 -0.109 0.000 0.768 239 P CB 0.650 32.250 31.700 -0.168 0.000 0.842 240 V N 4.174 124.094 119.914 0.011 0.000 2.638 240 V HA 0.277 4.397 4.120 -0.001 0.000 0.306 240 V C -0.043 176.042 176.094 -0.016 0.000 1.052 240 V CA -0.807 61.505 62.300 0.019 0.000 0.885 240 V CB 2.456 34.380 31.823 0.168 0.000 0.999 240 V HN 0.191 nan 8.190 nan 0.000 0.424 241 V N 4.876 124.710 119.914 -0.133 0.000 2.407 241 V HA 0.557 4.676 4.120 -0.001 0.000 0.278 241 V C -0.614 175.389 176.094 -0.151 0.000 1.037 241 V CA -0.255 62.010 62.300 -0.057 0.000 0.900 241 V CB 1.111 32.893 31.823 -0.068 0.000 0.983 241 V HN 0.660 nan 8.190 nan 0.000 0.459 242 F N 1.618 121.675 119.950 0.178 0.000 2.546 242 F HA 0.700 5.227 4.527 -0.001 0.000 0.320 242 F C 0.462 176.473 175.800 0.352 0.000 1.076 242 F CA -0.465 57.693 58.000 0.264 0.000 0.928 242 F CB 2.542 41.794 39.000 0.420 0.000 1.189 242 F HN 0.356 nan 8.300 nan 0.000 0.465 243 T N 1.157 115.984 114.554 0.454 0.000 2.876 243 T HA 0.428 4.778 4.350 -0.001 0.000 0.289 243 T C -1.793 172.936 174.700 0.049 0.000 1.014 243 T CA -0.725 61.566 62.100 0.319 0.000 0.986 243 T CB 1.977 70.965 68.868 0.200 0.000 1.021 243 T HN 0.408 nan 8.240 nan 0.000 0.458 244 D N 0.311 120.629 120.400 -0.136 0.000 2.934 244 D HA 0.658 5.298 4.640 -0.001 0.000 0.230 244 D C -0.238 175.939 176.300 -0.205 0.000 1.204 244 D CA 0.351 54.061 54.000 -0.482 0.000 0.873 244 D CB 1.928 41.805 40.800 -1.538 0.000 1.645 244 D HN 1.018 nan 8.370 nan 0.000 0.502 245 G N 0.914 109.633 108.800 -0.135 0.000 2.375 245 G HA2 0.237 4.196 3.960 -0.001 0.000 0.663 245 G HA3 0.237 4.196 3.960 -0.001 0.000 0.663 245 G C -0.777 174.126 174.900 0.005 0.000 1.391 245 G CA -0.309 44.768 45.100 -0.038 0.000 0.949 245 G HN 0.470 nan 8.290 nan 0.000 0.646 246 S N 0.006 115.716 115.700 0.017 0.000 2.565 246 S HA 0.572 5.042 4.470 -0.001 0.000 0.276 246 S C 1.870 176.513 174.600 0.071 0.000 1.326 246 S CA 0.823 59.045 58.200 0.037 0.000 1.045 246 S CB 1.066 64.288 63.200 0.036 0.000 0.918 246 S HN 2.173 nan 8.310 nan 0.000 0.505 247 A N 3.529 126.406 122.820 0.095 0.000 1.978 247 A HA -0.071 4.249 4.320 -0.001 0.000 0.220 247 A C 2.076 179.805 177.584 0.242 0.000 1.170 247 A CA 2.126 54.255 52.037 0.153 0.000 0.636 247 A CB -1.296 17.783 19.000 0.132 0.000 0.810 247 A HN 1.099 nan 8.150 nan 0.000 0.448 248 T N -3.666 111.007 114.554 0.199 0.000 3.144 248 T HA 0.330 4.679 4.350 -0.001 0.000 0.249 248 T C 1.531 176.363 174.700 0.219 0.000 1.089 248 T CA 0.816 63.095 62.100 0.297 0.000 0.989 248 T CB 0.177 69.150 68.868 0.174 0.000 0.992 248 T HN 0.315 nan 8.240 nan 0.000 0.540 249 G N 2.824 111.672 108.800 0.080 0.000 2.453 249 G HA2 0.106 4.066 3.960 -0.001 0.000 0.215 249 G HA3 0.106 4.066 3.960 -0.001 0.000 0.215 249 G C -1.131 173.681 174.900 -0.147 0.000 1.201 249 G CA 0.034 45.126 45.100 -0.013 0.000 0.784 249 G HN 0.523 nan 8.290 nan 0.000 0.545 250 P HA 0.498 nan 4.420 nan 0.000 0.277 250 P C -0.195 177.045 177.300 -0.101 0.000 1.276 250 P CA -0.474 62.375 63.100 -0.419 0.000 0.788 250 P CB 0.519 31.471 31.700 -1.247 0.000 1.114 251 A N -0.181 122.655 122.820 0.027 0.000 2.304 251 A HA 0.309 4.628 4.320 -0.001 0.000 0.271 251 A C -0.021 177.690 177.584 0.212 0.000 1.091 251 A CA -0.451 51.661 52.037 0.125 0.000 0.812 251 A CB -0.053 19.030 19.000 0.138 0.000 1.056 251 A HN 0.560 nan 8.150 nan 0.000 0.489 252 E N 0.067 120.410 120.200 0.238 0.000 2.214 252 E HA 0.538 4.888 4.350 -0.001 0.000 0.274 252 E C -0.963 175.881 176.600 0.407 0.000 0.977 252 E CA -0.500 56.095 56.400 0.324 0.000 0.827 252 E CB 1.726 31.711 29.700 0.474 0.000 1.130 252 E HN 0.558 nan 8.360 nan 0.000 0.394 253 T N 2.173 116.908 114.554 0.302 0.000 2.876 253 T HA 0.501 4.851 4.350 -0.001 0.000 0.289 253 T C -0.431 174.367 174.700 0.164 0.000 1.014 253 T CA -0.835 61.434 62.100 0.281 0.000 0.986 253 T CB 1.280 70.235 68.868 0.145 0.000 1.021 253 T HN 0.295 nan 8.240 nan 0.000 0.458 254 R N 1.413 122.015 120.500 0.169 0.000 2.795 254 R HA 0.656 4.995 4.340 -0.001 0.000 0.275 254 R C -0.931 175.422 176.300 0.090 0.000 0.981 254 R CA -0.921 55.179 56.100 0.001 0.000 0.917 254 R CB 2.123 32.228 30.300 -0.325 0.000 1.202 254 R HN 0.507 nan 8.270 nan 0.000 0.469 255 I N 2.407 122.940 120.570 -0.063 0.000 2.339 255 I HA 0.301 4.471 4.170 -0.001 0.000 0.290 255 I C -0.873 175.115 176.117 -0.215 0.000 0.994 255 I CA -0.701 60.508 61.300 -0.152 0.000 1.191 255 I CB 0.817 38.580 38.000 -0.395 0.000 1.343 255 I HN 0.362 nan 8.210 nan 0.000 0.458 256 Y N 5.302 125.496 120.300 -0.176 0.000 2.361 256 Y HA 0.415 4.964 4.550 -0.001 0.000 0.332 256 Y C -0.627 174.912 175.900 -0.602 0.000 1.101 256 Y CA -0.410 57.503 58.100 -0.311 0.000 1.137 256 Y CB 1.195 39.438 38.460 -0.362 0.000 1.207 256 Y HN 0.320 nan 8.280 nan 0.000 0.463 257 Y N 3.290 123.434 120.300 -0.259 0.000 2.334 257 Y HA 0.455 5.005 4.550 -0.001 0.000 0.336 257 Y C -0.993 174.718 175.900 -0.315 0.000 0.960 257 Y CA -0.999 56.980 58.100 -0.201 0.000 1.164 257 Y CB 0.507 38.897 38.460 -0.118 0.000 1.155 257 Y HN 0.379 nan 8.280 nan 0.000 0.478 258 F N 2.251 122.307 119.950 0.176 0.000 2.458 258 F HA 0.621 5.148 4.527 -0.000 0.000 0.330 258 F C -0.038 175.761 175.800 -0.001 0.000 1.082 258 F CA -1.195 56.860 58.000 0.091 0.000 0.995 258 F CB 1.888 40.934 39.000 0.077 0.000 1.170 258 F HN 0.196 nan 8.300 nan 0.000 0.478 259 K N 1.400 121.869 120.400 0.115 0.000 2.565 259 K HA 0.277 4.597 4.320 -0.001 0.000 0.249 259 K C -0.691 175.791 176.600 -0.196 0.000 0.958 259 K CA -0.388 55.852 56.287 -0.078 0.000 0.806 259 K CB 0.942 33.373 32.500 -0.115 0.000 1.194 259 K HN 0.755 nan 8.250 nan 0.000 0.434 260 E N 2.404 122.290 120.200 -0.524 0.000 2.440 260 E HA -0.278 4.072 4.350 -0.001 0.000 0.246 260 E C 0.457 176.655 176.600 -0.670 0.000 1.165 260 E CA 0.739 56.461 56.400 -1.130 0.000 0.726 260 E CB -1.434 27.989 29.700 -0.462 0.000 1.271 260 E HN 1.161 nan 8.360 nan 0.000 0.397 261 G N -0.116 108.479 108.800 -0.342 0.000 2.184 261 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.264 261 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.264 261 G C 0.165 175.137 174.900 0.120 0.000 0.975 261 G CA 0.911 45.985 45.100 -0.043 0.000 0.642 261 G HN 0.279 nan 8.290 nan 0.000 0.536 262 K N 0.039 120.516 120.400 0.127 0.000 2.130 262 K HA 0.627 4.946 4.320 -0.001 0.000 0.268 262 K C 0.527 177.273 176.600 0.242 0.000 0.983 262 K CA -0.922 55.467 56.287 0.170 0.000 0.893 262 K CB 1.627 34.166 32.500 0.066 0.000 1.066 262 K HN 0.210 nan 8.250 nan 0.000 0.450 263 I N 4.448 125.141 120.570 0.205 0.000 2.505 263 I HA -0.088 4.082 4.170 -0.001 0.000 0.287 263 I C 1.203 177.347 176.117 0.045 0.000 1.104 263 I CA 0.125 61.469 61.300 0.072 0.000 1.387 263 I CB 0.260 38.347 38.000 0.144 0.000 1.404 263 I HN 0.539 nan 8.210 nan 0.000 0.528 264 L N 5.684 126.911 121.223 0.008 0.000 2.249 264 L HA 0.161 4.501 4.340 -0.001 0.000 0.207 264 L C 0.830 177.681 176.870 -0.031 0.000 1.090 264 L CA 0.730 55.564 54.840 -0.010 0.000 0.802 264 L CB -0.144 41.901 42.059 -0.023 0.000 0.947 264 L HN 0.604 nan 8.230 nan 0.000 0.453 265 K N -0.132 120.269 120.400 0.002 0.000 2.653 265 K HA 0.176 4.496 4.320 -0.001 0.000 0.274 265 K C -2.173 174.457 176.600 0.050 0.000 0.974 265 K CA -0.698 55.560 56.287 -0.048 0.000 0.868 265 K CB 1.366 33.777 32.500 -0.148 0.000 1.408 265 K HN 0.071 nan 8.250 nan 0.000 0.397 266 W N 2.912 124.054 121.300 -0.263 0.000 2.902 266 W HA 0.694 5.354 4.660 -0.001 0.000 0.346 266 W C -1.351 174.991 176.519 -0.294 0.000 1.139 266 W CA -0.727 56.324 57.345 -0.490 0.000 1.139 266 W CB 0.963 29.629 29.460 -1.324 0.000 1.439 266 W HN 0.729 nan 8.180 nan 0.000 0.558 267 E N 1.498 121.698 120.200 0.001 0.000 2.343 267 E HA 0.482 4.831 4.350 -0.001 0.000 0.278 267 E C -2.938 173.708 176.600 0.077 0.000 0.910 267 E CA -2.078 54.283 56.400 -0.065 0.000 0.757 267 E CB 2.866 32.578 29.700 0.020 0.000 1.218 267 E HN -0.013 nan 8.360 nan 0.000 0.435 268 P HA 0.071 nan 4.420 nan 0.000 0.274 268 P C 0.017 177.359 177.300 0.070 0.000 1.231 268 P CA -0.627 62.521 63.100 0.079 0.000 0.790 268 P CB 0.678 32.421 31.700 0.072 0.000 0.951 269 L N 2.897 124.140 121.223 0.034 0.000 2.500 269 L HA 0.068 4.408 4.340 -0.001 0.000 0.272 269 L C 0.985 177.927 176.870 0.120 0.000 1.149 269 L CA 1.034 55.907 54.840 0.054 0.000 0.897 269 L CB -0.390 41.663 42.059 -0.010 0.000 1.178 269 L HN 0.540 nan 8.230 nan 0.000 0.473 270 T N 0.956 115.677 114.554 0.280 0.000 2.882 270 T HA 0.750 5.100 4.350 -0.001 0.000 0.287 270 T C 0.501 175.245 174.700 0.074 0.000 0.992 270 T CA 0.112 62.274 62.100 0.104 0.000 1.076 270 T CB 2.340 71.186 68.868 -0.035 0.000 0.961 270 T HN 0.946 nan 8.240 nan 0.000 0.490 271 G N 1.639 110.441 108.800 0.004 0.000 2.255 271 G HA2 0.020 3.980 3.960 -0.001 0.000 0.216 271 G HA3 0.020 3.980 3.960 -0.001 0.000 0.216 271 G C 0.703 175.603 174.900 -0.000 0.000 1.307 271 G CA 0.586 45.679 45.100 -0.010 0.000 1.162 271 G HN 1.398 nan 8.290 nan 0.000 0.494 272 T N -1.014 113.550 114.554 0.017 0.000 3.014 272 T HA 0.525 4.874 4.350 -0.001 0.000 0.263 272 T C 1.140 175.898 174.700 0.097 0.000 1.078 272 T CA 2.028 64.175 62.100 0.079 0.000 1.135 272 T CB -0.130 68.811 68.868 0.121 0.000 0.895 272 T HN 2.109 nan 8.240 nan 0.000 0.480 273 A N 0.408 123.192 122.820 -0.061 0.000 2.277 273 A HA 0.685 5.005 4.320 -0.001 0.000 0.318 273 A C 0.768 178.257 177.584 -0.158 0.000 1.339 273 A CA -0.815 51.111 52.037 -0.185 0.000 0.875 273 A CB 0.954 19.635 19.000 -0.531 0.000 1.158 273 A HN 0.387 nan 8.150 nan 0.000 0.514 274 K N 0.522 120.771 120.400 -0.251 0.000 2.365 274 K HA 0.099 4.419 4.320 -0.001 0.000 0.195 274 K C -0.304 176.066 176.600 -0.384 0.000 1.079 274 K CA 0.326 56.383 56.287 -0.383 0.000 0.979 274 K CB 0.229 32.389 32.500 -0.567 0.000 0.929 274 K HN 0.819 nan 8.250 nan 0.000 0.523 275 H N 0.822 119.933 119.070 0.068 0.000 2.702 275 H HA 0.250 4.806 4.556 -0.001 0.000 0.252 275 H C -0.828 174.568 175.328 0.113 0.000 1.493 275 H CA -0.439 55.666 56.048 0.095 0.000 1.273 275 H CB 0.031 29.866 29.762 0.123 0.000 1.537 275 H HN -0.057 nan 8.280 nan 0.000 0.547 276 I N 2.847 123.504 120.570 0.146 0.000 2.545 276 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 276 I C 0.107 176.280 176.117 0.094 0.000 1.040 276 I CA -0.990 60.360 61.300 0.084 0.000 1.068 276 I CB 2.068 40.074 38.000 0.011 0.000 1.251 276 I HN 0.591 nan 8.210 nan 0.000 0.424 277 E N 3.609 123.852 120.200 0.070 0.000 2.445 277 E HA 0.560 4.909 4.350 -0.001 0.000 0.279 277 E C -1.129 175.476 176.600 0.008 0.000 1.018 277 E CA -0.851 55.581 56.400 0.054 0.000 0.816 277 E CB 1.372 31.121 29.700 0.081 0.000 1.356 277 E HN 0.407 nan 8.360 nan 0.000 0.462 278 E N -0.454 119.741 120.200 -0.008 0.000 2.271 278 E HA -0.168 4.181 4.350 -0.001 0.000 0.223 278 E C -0.919 175.646 176.600 -0.059 0.000 1.223 278 E CA 0.377 56.748 56.400 -0.049 0.000 0.704 278 E CB -1.778 27.860 29.700 -0.104 0.000 1.194 278 E HN 0.486 nan 8.360 nan 0.000 0.375 279 c N 1.350 119.917 118.600 -0.056 0.000 2.648 279 c HA 0.191 4.761 4.570 -0.001 0.000 0.415 279 c C 1.109 175.172 174.090 -0.045 0.000 1.366 279 c CA -0.240 56.059 56.329 -0.051 0.000 1.756 279 c CB 0.256 42.728 42.510 -0.064 0.000 2.549 279 c HN 0.328 nan 8.230 nan 0.000 0.597 280 S N 2.491 118.188 115.700 -0.005 0.000 2.422 280 S HA 0.459 4.929 4.470 -0.001 0.000 0.308 280 S C -0.232 174.396 174.600 0.047 0.000 1.097 280 S CA -0.491 57.730 58.200 0.034 0.000 1.099 280 S CB 0.396 63.652 63.200 0.092 0.000 0.976 280 S HN 0.849 nan 8.310 nan 0.000 0.471 281 c N 3.355 121.984 118.600 0.049 0.000 2.529 281 c HA 0.905 5.474 4.570 -0.001 0.000 0.329 281 c C -0.527 173.669 174.090 0.178 0.000 1.194 281 c CA -1.016 55.332 56.329 0.033 0.000 1.779 281 c CB 0.136 42.627 42.510 -0.031 0.000 2.322 281 c HN 0.955 nan 8.230 nan 0.000 0.500 282 Y N -0.830 119.504 120.300 0.056 0.000 2.625 282 Y HA 0.830 5.380 4.550 -0.001 0.000 0.338 282 Y C -0.292 175.705 175.900 0.162 0.000 1.123 282 Y CA -1.006 57.199 58.100 0.174 0.000 1.046 282 Y CB 0.998 39.587 38.460 0.217 0.000 1.299 282 Y HN 0.856 nan 8.280 nan 0.000 0.464 283 G N 0.704 109.722 108.800 0.363 0.000 2.495 283 G HA2 0.677 4.636 3.960 -0.001 0.000 0.318 283 G HA3 0.677 4.636 3.960 -0.001 0.000 0.318 283 G C -1.824 173.330 174.900 0.423 0.000 1.257 283 G CA -0.974 44.232 45.100 0.176 0.000 0.962 283 G HN 1.009 nan 8.290 nan 0.000 0.483 284 E N -0.145 120.248 120.200 0.322 0.000 2.401 284 E HA 0.335 4.685 4.350 -0.001 0.000 0.283 284 E C -0.420 176.314 176.600 0.224 0.000 1.053 284 E CA -0.985 55.655 56.400 0.400 0.000 0.842 284 E CB 0.436 30.412 29.700 0.460 0.000 1.222 284 E HN 0.482 nan 8.360 nan 0.000 0.429 285 Q N 1.238 121.147 119.800 0.181 0.000 2.423 285 Q HA -0.202 4.138 4.340 -0.001 0.000 0.332 285 Q C 0.279 176.329 176.000 0.083 0.000 1.355 285 Q CA 0.744 56.608 55.803 0.102 0.000 0.947 285 Q CB -2.018 26.772 28.738 0.087 0.000 1.189 285 Q HN 1.646 nan 8.270 nan 0.000 0.418 286 A N -2.546 120.325 122.820 0.086 0.000 2.816 286 A HA -0.162 4.157 4.320 -0.001 0.000 0.270 286 A C 0.627 178.234 177.584 0.039 0.000 1.413 286 A CA 1.337 53.407 52.037 0.054 0.000 0.866 286 A CB -1.685 17.339 19.000 0.040 0.000 1.032 286 A HN 1.159 nan 8.150 nan 0.000 0.642 287 G N -2.194 106.632 108.800 0.044 0.000 2.619 287 G HA2 0.677 4.637 3.960 -0.001 0.000 0.296 287 G HA3 0.677 4.637 3.960 -0.001 0.000 0.296 287 G C -0.928 173.960 174.900 -0.020 0.000 1.334 287 G CA 0.030 45.141 45.100 0.017 0.000 0.934 287 G HN 1.068 nan 8.290 nan 0.000 0.476 288 V N 0.598 120.480 119.914 -0.054 0.000 2.495 288 V HA 0.642 4.761 4.120 -0.001 0.000 0.298 288 V C -0.094 175.880 176.094 -0.199 0.000 1.031 288 V CA -0.551 61.671 62.300 -0.130 0.000 0.871 288 V CB 1.733 33.507 31.823 -0.081 0.000 0.988 288 V HN 0.779 nan 8.190 nan 0.000 0.432 289 T N 3.668 117.970 114.554 -0.421 0.000 2.807 289 T HA 0.489 4.838 4.350 -0.001 0.000 0.279 289 T C -0.568 173.908 174.700 -0.373 0.000 0.993 289 T CA -0.284 61.554 62.100 -0.436 0.000 0.970 289 T CB 1.029 69.507 68.868 -0.649 0.000 0.950 289 T HN 0.717 nan 8.240 nan 0.000 0.441 290 c N 2.920 121.416 118.600 -0.173 0.000 2.441 290 c HA 0.730 5.300 4.570 -0.001 0.000 0.318 290 c C 0.467 174.529 174.090 -0.046 0.000 1.222 290 c CA -0.799 55.475 56.329 -0.092 0.000 1.474 290 c CB 1.169 43.630 42.510 -0.082 0.000 2.125 290 c HN 0.880 nan 8.230 nan 0.000 0.479 291 T N 2.262 116.813 114.554 -0.005 0.000 2.797 291 T HA 0.614 4.964 4.350 -0.001 0.000 0.279 291 T C -0.084 174.613 174.700 -0.004 0.000 0.991 291 T CA -0.236 61.865 62.100 0.001 0.000 0.979 291 T CB 0.699 69.580 68.868 0.023 0.000 0.943 291 T HN 0.832 nan 8.240 nan 0.000 0.444 292 c N 1.670 120.260 118.600 -0.017 0.000 3.205 292 c HA 0.760 5.329 4.570 -0.001 0.000 0.372 292 c C -0.009 174.083 174.090 0.003 0.000 1.892 292 c CA -1.191 55.129 56.329 -0.016 0.000 1.516 292 c CB 1.426 43.920 42.510 -0.027 0.000 2.371 292 c HN 0.902 nan 8.230 nan 0.000 0.468 293 R N 1.184 121.692 120.500 0.014 0.000 2.437 293 R HA 0.301 4.640 4.340 -0.001 0.000 0.310 293 R C -1.286 175.070 176.300 0.093 0.000 0.955 293 R CA -0.146 55.980 56.100 0.044 0.000 0.851 293 R CB 0.879 31.186 30.300 0.012 0.000 1.161 293 R HN 0.860 nan 8.270 nan 0.000 0.446 294 D N 3.185 123.675 120.400 0.149 0.000 2.343 294 D HA -0.017 4.623 4.640 -0.001 0.000 0.255 294 D C 0.009 176.439 176.300 0.216 0.000 1.187 294 D CA -0.011 54.126 54.000 0.227 0.000 0.875 294 D CB 0.939 41.938 40.800 0.330 0.000 1.136 294 D HN 0.668 nan 8.370 nan 0.000 0.469 295 N N 3.948 122.799 118.700 0.252 0.000 2.270 295 N HA -0.021 4.719 4.740 -0.001 0.000 0.198 295 N C 1.083 176.771 175.510 0.298 0.000 1.117 295 N CA -0.244 52.941 53.050 0.226 0.000 0.845 295 N CB -0.017 38.586 38.487 0.193 0.000 0.980 295 N HN 0.579 nan 8.380 nan 0.000 0.486 296 W N 0.494 121.846 121.300 0.087 0.000 3.103 296 W HA 0.227 4.887 4.660 -0.001 0.000 0.258 296 W C -0.211 176.327 176.519 0.031 0.000 1.001 296 W CA 0.249 57.600 57.345 0.010 0.000 1.940 296 W CB 0.594 30.011 29.460 -0.071 0.000 1.116 296 W HN -0.026 nan 8.180 nan 0.000 0.600 297 Q N 0.571 120.417 119.800 0.077 0.000 2.038 297 Q HA 0.202 4.542 4.340 -0.001 0.000 0.240 297 Q C 0.136 176.148 176.000 0.019 0.000 0.831 297 Q CA -0.008 55.735 55.803 -0.100 0.000 1.068 297 Q CB 0.949 29.554 28.738 -0.222 0.000 1.241 297 Q HN 0.180 nan 8.270 nan 0.000 0.435 298 G N -0.658 108.198 108.800 0.093 0.000 2.476 298 G HA2 0.467 4.426 3.960 -0.001 0.000 0.286 298 G HA3 0.467 4.426 3.960 -0.001 0.000 0.286 298 G C 0.374 175.331 174.900 0.096 0.000 1.177 298 G CA 0.164 45.340 45.100 0.126 0.000 0.870 298 G HN 0.122 nan 8.290 nan 0.000 0.528 299 S N -0.529 115.238 115.700 0.112 0.000 4.074 299 S HA 0.060 4.529 4.470 -0.001 0.000 0.220 299 S C 0.478 175.121 174.600 0.072 0.000 1.164 299 S CA -0.180 58.078 58.200 0.097 0.000 1.020 299 S CB -0.214 63.092 63.200 0.177 0.000 1.299 299 S HN 0.869 nan 8.310 nan 0.000 0.509 300 N N 2.343 121.103 118.700 0.101 0.000 2.483 300 N HA 0.310 5.049 4.740 -0.001 0.000 0.269 300 N C -0.696 174.952 175.510 0.230 0.000 1.209 300 N CA -0.186 52.934 53.050 0.117 0.000 0.969 300 N CB 0.348 38.900 38.487 0.108 0.000 1.173 300 N HN 0.224 nan 8.380 nan 0.000 0.475 301 R N 0.158 120.777 120.500 0.198 0.000 2.407 301 R HA 0.452 4.791 4.340 -0.001 0.000 0.303 301 R C -2.247 174.143 176.300 0.150 0.000 0.981 301 R CA -1.732 54.465 56.100 0.160 0.000 0.905 301 R CB 1.404 31.736 30.300 0.054 0.000 1.099 301 R HN 0.518 nan 8.270 nan 0.000 0.459 302 P HA 0.097 nan 4.420 nan 0.000 0.272 302 P C -0.755 176.454 177.300 -0.151 0.000 1.223 302 P CA -0.235 62.669 63.100 -0.326 0.000 0.784 302 P CB 0.816 32.290 31.700 -0.376 0.000 0.923 303 V N 3.320 123.136 119.914 -0.163 0.000 2.638 303 V HA 0.427 4.547 4.120 -0.001 0.000 0.306 303 V C 0.104 176.153 176.094 -0.075 0.000 1.052 303 V CA -0.501 61.752 62.300 -0.079 0.000 0.885 303 V CB 1.888 33.693 31.823 -0.029 0.000 0.999 303 V HN 0.357 nan 8.190 nan 0.000 0.424 304 I N 4.017 124.555 120.570 -0.053 0.000 2.433 304 I HA 0.488 4.657 4.170 -0.001 0.000 0.292 304 I C -0.576 175.529 176.117 -0.019 0.000 1.001 304 I CA -0.588 60.700 61.300 -0.019 0.000 1.119 304 I CB 1.995 39.970 38.000 -0.042 0.000 1.289 304 I HN 0.442 nan 8.210 nan 0.000 0.438 305 Q N 6.774 126.586 119.800 0.019 0.000 2.333 305 Q HA 0.593 4.932 4.340 -0.001 0.000 0.265 305 Q C -0.897 175.137 176.000 0.057 0.000 0.989 305 Q CA -0.458 55.350 55.803 0.007 0.000 0.842 305 Q CB 2.871 31.614 28.738 0.008 0.000 1.262 305 Q HN 0.574 nan 8.270 nan 0.000 0.451 306 I N 1.520 122.114 120.570 0.041 0.000 2.404 306 I HA 0.185 4.354 4.170 -0.001 0.000 0.293 306 I C -0.064 176.101 176.117 0.079 0.000 0.992 306 I CA -0.741 60.620 61.300 0.103 0.000 1.149 306 I CB 1.785 39.837 38.000 0.086 0.000 1.315 306 I HN 0.348 nan 8.210 nan 0.000 0.446 307 D N 8.751 129.207 120.400 0.093 0.000 2.428 307 D HA 0.225 4.864 4.640 -0.001 0.000 0.221 307 D C -1.755 174.579 176.300 0.057 0.000 1.123 307 D CA -2.305 51.724 54.000 0.048 0.000 0.869 307 D CB 1.543 42.349 40.800 0.010 0.000 1.032 307 D HN 0.219 nan 8.370 nan 0.000 0.506 308 P HA -0.044 nan 4.420 nan 0.000 0.245 308 P C 1.108 178.399 177.300 -0.016 0.000 1.212 308 P CA 0.132 63.280 63.100 0.080 0.000 0.774 308 P CB 0.811 32.552 31.700 0.069 0.000 0.999 309 V N 0.753 120.643 119.914 -0.040 0.000 2.403 309 V HA 0.025 4.144 4.120 -0.001 0.000 0.239 309 V C 2.774 178.802 176.094 -0.110 0.000 1.041 309 V CA 1.833 64.095 62.300 -0.063 0.000 1.051 309 V CB -1.464 30.337 31.823 -0.036 0.000 0.704 309 V HN 0.039 nan 8.190 nan 0.000 0.472 310 A N -0.649 122.107 122.820 -0.107 0.000 1.969 310 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 310 A C 1.366 178.802 177.584 -0.246 0.000 1.169 310 A CA 1.324 53.277 52.037 -0.140 0.000 0.635 310 A CB -0.513 18.428 19.000 -0.099 0.000 0.810 310 A HN 0.591 nan 8.150 nan 0.000 0.445 311 M N -0.025 119.391 119.600 -0.306 0.000 2.403 311 M HA -0.140 4.340 4.480 -0.001 0.000 0.200 311 M C -0.040 175.994 176.300 -0.443 0.000 0.565 311 M CA 0.735 55.587 55.300 -0.746 0.000 0.507 311 M CB -2.712 29.149 32.600 -1.231 0.000 1.535 311 M HN 0.660 nan 8.290 nan 0.000 0.891 312 T N -2.682 111.825 114.554 -0.079 0.000 2.865 312 T HA 0.929 5.279 4.350 -0.001 0.000 0.294 312 T C -0.603 174.202 174.700 0.176 0.000 1.119 312 T CA -0.735 61.392 62.100 0.045 0.000 1.007 312 T CB 2.856 71.686 68.868 -0.064 0.000 1.225 312 T HN 0.544 nan 8.240 nan 0.000 0.515 313 H N -0.967 118.125 119.070 0.037 0.000 2.990 313 H HA 0.758 5.313 4.556 -0.001 0.000 0.343 313 H C -1.051 174.275 175.328 -0.004 0.000 1.270 313 H CA -0.708 55.357 56.048 0.028 0.000 1.118 313 H CB 1.389 31.175 29.762 0.040 0.000 1.861 313 H HN 0.987 nan 8.280 nan 0.000 0.544 314 T N -1.060 113.469 114.554 -0.042 0.000 2.910 314 T HA 0.648 4.998 4.350 -0.001 0.000 0.287 314 T C -0.224 174.520 174.700 0.073 0.000 1.050 314 T CA -0.569 61.482 62.100 -0.082 0.000 1.011 314 T CB 1.554 70.392 68.868 -0.050 0.000 1.195 314 T HN 0.920 nan 8.240 nan 0.000 0.540 315 S N 0.151 115.867 115.700 0.028 0.000 2.546 315 S HA 0.750 5.220 4.470 -0.001 0.000 0.274 315 S C -0.999 173.582 174.600 -0.032 0.000 1.121 315 S CA -0.791 57.413 58.200 0.007 0.000 0.887 315 S CB 2.050 65.257 63.200 0.012 0.000 1.094 315 S HN 1.271 nan 8.310 nan 0.000 0.474 316 Q N 0.764 120.521 119.800 -0.073 0.000 2.854 316 Q HA 0.620 4.959 4.340 -0.001 0.000 0.331 316 Q C -1.825 174.079 176.000 -0.162 0.000 0.859 316 Q CA -1.091 54.691 55.803 -0.036 0.000 0.787 316 Q CB 0.599 29.364 28.738 0.045 0.000 1.410 316 Q HN 0.676 nan 8.270 nan 0.000 0.510 317 Y N -0.078 120.247 120.300 0.043 0.000 2.496 317 Y HA 0.524 5.074 4.550 -0.001 0.000 0.331 317 Y C 0.020 175.942 175.900 0.036 0.000 1.140 317 Y CA -1.080 57.047 58.100 0.045 0.000 1.166 317 Y CB 1.428 39.923 38.460 0.058 0.000 1.249 317 Y HN 0.433 nan 8.280 nan 0.000 0.479 318 I N 1.861 122.557 120.570 0.210 0.000 2.505 318 I HA -0.107 4.063 4.170 -0.001 0.000 0.287 318 I C 0.456 176.642 176.117 0.114 0.000 1.104 318 I CA 0.098 61.469 61.300 0.119 0.000 1.387 318 I CB 0.313 38.354 38.000 0.069 0.000 1.404 318 I HN 0.828 nan 8.210 nan 0.000 0.528 319 c N 3.324 121.974 118.600 0.083 0.000 2.435 319 c HA -0.105 4.465 4.570 -0.001 0.000 0.279 319 c C 1.865 175.969 174.090 0.024 0.000 1.321 319 c CA 0.239 56.604 56.329 0.059 0.000 1.752 319 c CB -0.881 41.657 42.510 0.046 0.000 1.959 319 c HN 0.869 nan 8.230 nan 0.000 0.500 320 S N 1.823 117.526 115.700 0.006 0.000 2.558 320 S HA 0.008 4.477 4.470 -0.001 0.000 0.291 320 S C -0.960 173.602 174.600 -0.065 0.000 1.306 320 S CA -0.581 57.602 58.200 -0.029 0.000 1.056 320 S CB 0.698 63.875 63.200 -0.039 0.000 0.836 320 S HN 0.367 nan 8.310 nan 0.000 0.504 321 P HA 0.046 nan 4.420 nan 0.000 0.242 321 P C -0.076 177.124 177.300 -0.167 0.000 1.197 321 P CA 0.206 63.209 63.100 -0.162 0.000 0.765 321 P CB -0.127 31.492 31.700 -0.134 0.000 0.936 322 V N 2.462 122.302 119.914 -0.122 0.000 2.364 322 V HA 0.031 4.151 4.120 -0.001 0.000 0.252 322 V C 0.850 176.871 176.094 -0.122 0.000 1.075 322 V CA 0.032 62.260 62.300 -0.119 0.000 1.033 322 V CB -0.722 31.039 31.823 -0.104 0.000 1.116 322 V HN -0.011 nan 8.190 nan 0.000 0.488 323 L N 4.866 126.005 121.223 -0.140 0.000 2.326 323 L HA 0.419 4.759 4.340 -0.001 0.000 0.278 323 L C 1.223 178.035 176.870 -0.097 0.000 1.092 323 L CA -0.047 54.721 54.840 -0.119 0.000 0.810 323 L CB 1.284 43.254 42.059 -0.149 0.000 1.153 323 L HN 0.713 nan 8.230 nan 0.000 0.439 324 T N -4.015 110.493 114.554 -0.077 0.000 3.043 324 T HA 0.144 4.494 4.350 -0.001 0.000 0.272 324 T C 0.331 174.998 174.700 -0.054 0.000 0.990 324 T CA -0.486 61.556 62.100 -0.096 0.000 0.897 324 T CB 0.159 68.950 68.868 -0.129 0.000 1.111 324 T HN 0.407 nan 8.240 nan 0.000 0.529 325 D N 2.143 122.533 120.400 -0.016 0.000 2.447 325 D HA 0.341 4.981 4.640 -0.001 0.000 0.265 325 D C -0.380 175.930 176.300 0.017 0.000 1.250 325 D CA -0.187 53.822 54.000 0.014 0.000 1.046 325 D CB 0.841 41.666 40.800 0.041 0.000 1.095 325 D HN 0.312 nan 8.370 nan 0.000 0.555 326 N N 0.290 119.014 118.700 0.040 0.000 2.600 326 N HA 0.161 4.901 4.740 -0.001 0.000 0.272 326 N C -3.055 172.490 175.510 0.059 0.000 1.095 326 N CA -0.982 52.096 53.050 0.048 0.000 0.993 326 N CB 2.223 40.750 38.487 0.066 0.000 1.603 326 N HN 0.037 nan 8.380 nan 0.000 0.526 327 P HA 0.331 nan 4.420 nan 0.000 0.274 327 P C -0.858 176.460 177.300 0.031 0.000 1.256 327 P CA -0.023 63.099 63.100 0.037 0.000 0.795 327 P CB 1.014 32.733 31.700 0.032 0.000 1.038 328 R N -0.889 119.626 120.500 0.024 0.000 2.692 328 R HA 0.629 4.969 4.340 -0.001 0.000 0.269 328 R C -2.946 173.367 176.300 0.022 0.000 1.030 328 R CA -1.919 54.195 56.100 0.024 0.000 0.882 328 R CB 0.417 30.719 30.300 0.003 0.000 1.250 328 R HN 0.194 nan 8.270 nan 0.000 0.465 329 P HA 0.090 nan 4.420 nan 0.000 0.275 329 P C -0.829 176.465 177.300 -0.011 0.000 1.266 329 P CA -0.544 62.580 63.100 0.040 0.000 0.793 329 P CB 0.422 32.195 31.700 0.123 0.000 1.074 330 N N 0.721 119.415 118.700 -0.010 0.000 2.479 330 N HA 0.023 4.762 4.740 -0.001 0.000 0.257 330 N C -0.159 175.298 175.510 -0.087 0.000 1.232 330 N CA 0.272 53.299 53.050 -0.038 0.000 0.920 330 N CB -0.165 38.310 38.487 -0.020 0.000 1.105 330 N HN 0.349 nan 8.380 nan 0.000 0.444 331 D N 2.130 122.466 120.400 -0.107 0.000 2.487 331 D HA 0.079 4.719 4.640 -0.001 0.000 0.243 331 D C -1.461 174.749 176.300 -0.150 0.000 1.154 331 D CA -0.308 53.596 54.000 -0.160 0.000 0.876 331 D CB 0.409 41.136 40.800 -0.122 0.000 1.161 331 D HN 0.349 nan 8.370 nan 0.000 0.478 332 P HA 0.197 nan 4.420 nan 0.000 0.306 332 P C 0.350 177.593 177.300 -0.095 0.000 1.309 332 P CA -0.409 62.611 63.100 -0.134 0.000 0.759 332 P CB 0.892 32.482 31.700 -0.183 0.000 1.314 333 T N -1.369 113.160 114.554 -0.042 0.000 3.009 333 T HA 0.116 4.466 4.350 -0.001 0.000 0.258 333 T C 0.667 175.352 174.700 -0.026 0.000 1.063 333 T CA 0.697 62.779 62.100 -0.030 0.000 1.139 333 T CB -0.094 68.769 68.868 -0.009 0.000 0.890 333 T HN 0.169 nan 8.240 nan 0.000 0.471 334 V N 1.096 121.008 119.914 -0.004 0.000 2.588 334 V HA 0.741 4.861 4.120 -0.001 0.000 0.304 334 V C 0.529 176.646 176.094 0.038 0.000 1.042 334 V CA -1.067 61.244 62.300 0.018 0.000 0.877 334 V CB 1.554 33.401 31.823 0.039 0.000 0.996 334 V HN 0.379 nan 8.190 nan 0.000 0.425 335 G N 3.211 112.022 108.800 0.018 0.000 2.606 335 G HA2 0.699 4.659 3.960 -0.001 0.000 0.262 335 G HA3 0.699 4.659 3.960 -0.001 0.000 0.262 335 G C -0.831 174.134 174.900 0.108 0.000 1.394 335 G CA -0.713 44.410 45.100 0.040 0.000 1.044 335 G HN 0.590 nan 8.290 nan 0.000 0.553 336 K N -1.332 119.129 120.400 0.101 0.000 2.535 336 K HA 0.325 4.645 4.320 -0.001 0.000 0.250 336 K C -0.449 176.179 176.600 0.047 0.000 0.948 336 K CA -0.771 55.552 56.287 0.061 0.000 0.796 336 K CB 2.081 34.601 32.500 0.033 0.000 1.216 336 K HN 0.392 nan 8.250 nan 0.000 0.432 337 c N 1.325 119.965 118.600 0.067 0.000 2.590 337 c HA 0.086 4.655 4.570 -0.001 0.000 0.272 337 c C 1.148 175.355 174.090 0.195 0.000 1.338 337 c CA 0.059 56.461 56.329 0.122 0.000 1.746 337 c CB -0.829 41.734 42.510 0.090 0.000 2.020 337 c HN 0.873 nan 8.230 nan 0.000 0.531 338 N N -0.146 118.634 118.700 0.133 0.000 2.160 338 N HA 0.140 4.880 4.740 -0.001 0.000 0.226 338 N C -1.101 174.493 175.510 0.140 0.000 1.256 338 N CA 0.113 53.278 53.050 0.191 0.000 0.890 338 N CB 0.652 39.206 38.487 0.112 0.000 1.116 338 N HN 0.431 nan 8.380 nan 0.000 0.517 339 D N 0.195 120.514 120.400 -0.135 0.000 2.655 339 D HA 0.191 4.831 4.640 -0.001 0.000 0.229 339 D C -2.890 172.934 176.300 -0.794 0.000 1.229 339 D CA -1.274 52.548 54.000 -0.296 0.000 0.807 339 D CB 2.956 43.689 40.800 -0.111 0.000 1.514 339 D HN -0.173 nan 8.370 nan 0.000 0.444 340 P HA -0.014 nan 4.420 nan 0.000 0.268 340 P C -0.620 176.548 177.300 -0.221 0.000 1.205 340 P CA -0.003 62.803 63.100 -0.490 0.000 0.771 340 P CB 0.249 31.897 31.700 -0.086 0.000 0.858 341 Y N 5.555 125.731 120.300 -0.206 0.000 2.442 341 Y HA 0.164 4.714 4.550 -0.001 0.000 0.330 341 Y C -1.788 174.063 175.900 -0.082 0.000 1.129 341 Y CA -1.879 56.152 58.100 -0.116 0.000 1.365 341 Y CB -0.283 38.129 38.460 -0.080 0.000 1.233 341 Y HN 0.332 nan 8.280 nan 0.000 0.529 342 P HA 0.072 nan 4.420 nan 0.000 0.258 342 P C -0.076 177.182 177.300 -0.071 0.000 1.172 342 P CA 0.994 63.918 63.100 -0.294 0.000 0.762 342 P CB 0.425 31.869 31.700 -0.426 0.000 0.764 343 G N 2.620 111.401 108.800 -0.033 0.000 2.899 343 G HA2 0.163 4.122 3.960 -0.001 0.000 0.137 343 G HA3 0.163 4.122 3.960 -0.001 0.000 0.137 343 G C -0.559 174.327 174.900 -0.024 0.000 1.198 343 G CA -0.328 44.784 45.100 0.020 0.000 1.126 343 G HN 0.501 nan 8.290 nan 0.000 0.589 344 N N 0.704 119.399 118.700 -0.008 0.000 2.415 344 N HA 0.192 4.932 4.740 -0.001 0.000 0.248 344 N C -0.544 174.925 175.510 -0.068 0.000 1.271 344 N CA -0.158 52.876 53.050 -0.027 0.000 0.913 344 N CB 0.353 38.840 38.487 -0.000 0.000 1.129 344 N HN 0.269 nan 8.380 nan 0.000 0.444 345 N N 2.082 120.731 118.700 -0.085 0.000 2.406 345 N HA 0.186 4.926 4.740 -0.001 0.000 0.251 345 N C -0.025 175.441 175.510 -0.072 0.000 1.069 345 N CA 0.013 52.984 53.050 -0.132 0.000 0.947 345 N CB -0.023 38.381 38.487 -0.138 0.000 1.111 345 N HN 0.770 nan 8.380 nan 0.000 0.497 346 N N 0.392 119.057 118.700 -0.057 0.000 3.371 346 N HA -0.289 4.451 4.740 -0.001 0.000 0.225 346 N C -0.114 175.424 175.510 0.047 0.000 0.158 346 N CA 1.741 54.803 53.050 0.020 0.000 3.732 346 N CB -1.106 37.394 38.487 0.022 0.000 1.091 346 N HN 0.750 nan 8.380 nan 0.000 0.250 347 N N 2.633 121.354 118.700 0.035 0.000 2.344 347 N HA 0.343 5.082 4.740 -0.001 0.000 0.236 347 N C 0.400 175.944 175.510 0.057 0.000 1.279 347 N CA 1.273 54.353 53.050 0.051 0.000 0.882 347 N CB 0.990 39.502 38.487 0.042 0.000 1.110 347 N HN 0.694 nan 8.380 nan 0.000 0.436 348 G N -1.149 107.694 108.800 0.072 0.000 2.510 348 G HA2 0.461 4.420 3.960 -0.001 0.000 0.277 348 G HA3 0.461 4.420 3.960 -0.001 0.000 0.277 348 G C -1.766 173.186 174.900 0.086 0.000 1.223 348 G CA -0.081 45.061 45.100 0.070 0.000 0.887 348 G HN 0.781 nan 8.290 nan 0.000 0.485 349 V N 0.027 119.973 119.914 0.053 0.000 2.969 349 V HA 0.648 4.768 4.120 -0.001 0.000 0.304 349 V C -0.648 175.372 176.094 -0.123 0.000 1.192 349 V CA -0.869 61.453 62.300 0.035 0.000 0.962 349 V CB 1.944 33.849 31.823 0.138 0.000 1.045 349 V HN 0.971 nan 8.190 nan 0.000 0.428 350 K N 3.479 123.593 120.400 -0.476 0.000 2.401 350 K HA 0.616 4.935 4.320 -0.001 0.000 0.278 350 K C 0.056 176.571 176.600 -0.142 0.000 1.018 350 K CA 0.846 56.865 56.287 -0.446 0.000 0.981 350 K CB 0.864 32.833 32.500 -0.885 0.000 0.933 350 K HN 1.023 nan 8.250 nan 0.000 0.477 351 G N 2.333 111.117 108.800 -0.027 0.000 2.749 351 G HA2 0.649 4.608 3.960 -0.001 0.000 0.300 351 G HA3 0.649 4.608 3.960 -0.001 0.000 0.300 351 G C -1.641 173.360 174.900 0.169 0.000 1.352 351 G CA -0.817 44.347 45.100 0.105 0.000 0.789 351 G HN 0.636 nan 8.290 nan 0.000 0.509 352 F N -0.994 118.912 119.950 -0.073 0.000 2.745 352 F HA 0.891 5.417 4.527 -0.001 0.000 0.316 352 F C -0.409 175.337 175.800 -0.090 0.000 1.155 352 F CA -0.939 57.001 58.000 -0.100 0.000 0.937 352 F CB 1.583 40.490 39.000 -0.154 0.000 1.361 352 F HN 1.080 nan 8.300 nan 0.000 0.472 353 S N -0.463 115.045 115.700 -0.321 0.000 2.625 353 S HA 0.725 5.194 4.470 -0.001 0.000 0.271 353 S C -2.311 172.222 174.600 -0.111 0.000 1.161 353 S CA -0.789 57.220 58.200 -0.318 0.000 0.820 353 S CB 1.661 64.785 63.200 -0.127 0.000 1.137 353 S HN 0.756 nan 8.310 nan 0.000 0.470 354 Y N 0.443 120.807 120.300 0.108 0.000 2.328 354 Y HA 0.584 5.134 4.550 -0.001 0.000 0.333 354 Y C -0.573 175.428 175.900 0.168 0.000 0.958 354 Y CA -0.723 57.406 58.100 0.050 0.000 1.167 354 Y CB 1.679 40.129 38.460 -0.016 0.000 1.151 354 Y HN 0.549 nan 8.280 nan 0.000 0.470 355 L N 4.163 125.610 121.223 0.374 0.000 2.295 355 L HA 0.393 4.733 4.340 -0.001 0.000 0.281 355 L C -0.560 176.480 176.870 0.283 0.000 1.018 355 L CA -0.170 54.836 54.840 0.276 0.000 0.841 355 L CB 1.111 43.307 42.059 0.229 0.000 1.218 355 L HN 0.610 nan 8.230 nan 0.000 0.424 356 D N 2.489 123.021 120.400 0.219 0.000 3.078 356 D HA 0.376 5.016 4.640 -0.001 0.000 0.363 356 D C 0.662 177.040 176.300 0.129 0.000 1.391 356 D CA 0.697 54.810 54.000 0.189 0.000 0.754 356 D CB 0.595 41.515 40.800 0.200 0.000 1.238 356 D HN 0.638 nan 8.370 nan 0.000 0.500 357 G N 0.310 109.173 108.800 0.105 0.000 2.536 357 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.280 357 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.280 357 G C 1.228 176.161 174.900 0.056 0.000 1.152 357 G CA 0.154 45.296 45.100 0.070 0.000 0.970 357 G HN 0.701 nan 8.290 nan 0.000 0.549 358 G N 0.290 109.117 108.800 0.045 0.000 2.679 358 G HA2 0.131 4.090 3.960 -0.001 0.000 0.212 358 G HA3 0.131 4.090 3.960 -0.001 0.000 0.212 358 G C 1.019 175.942 174.900 0.038 0.000 1.137 358 G CA 1.405 46.522 45.100 0.027 0.000 0.787 358 G HN 0.926 nan 8.290 nan 0.000 0.534 359 N N 0.389 119.139 118.700 0.083 0.000 2.546 359 N HA 0.144 4.883 4.740 -0.001 0.000 0.286 359 N C -0.491 175.160 175.510 0.236 0.000 1.259 359 N CA -0.142 52.996 53.050 0.147 0.000 0.939 359 N CB 0.098 38.658 38.487 0.121 0.000 1.243 359 N HN -0.140 nan 8.380 nan 0.000 0.511 360 T N 0.478 115.121 114.554 0.149 0.000 2.767 360 T HA 0.367 4.717 4.350 -0.001 0.000 0.284 360 T C -1.084 173.708 174.700 0.152 0.000 0.973 360 T CA -0.118 62.094 62.100 0.186 0.000 0.996 360 T CB 0.482 69.404 68.868 0.090 0.000 0.927 360 T HN 0.169 nan 8.240 nan 0.000 0.456 361 W N 3.249 124.640 121.300 0.151 0.000 2.785 361 W HA 0.635 5.295 4.660 -0.001 0.000 0.333 361 W C -0.999 175.529 176.519 0.014 0.000 1.062 361 W CA -0.866 56.570 57.345 0.151 0.000 1.233 361 W CB 1.081 30.760 29.460 0.365 0.000 1.413 361 W HN 0.347 nan 8.180 nan 0.000 0.489 362 L N 2.979 124.266 121.223 0.107 0.000 2.317 362 L HA 0.860 5.199 4.340 -0.001 0.000 0.281 362 L C 0.716 177.409 176.870 -0.295 0.000 1.024 362 L CA -1.008 53.740 54.840 -0.153 0.000 0.810 362 L CB 1.198 43.175 42.059 -0.138 0.000 1.240 362 L HN 0.570 nan 8.230 nan 0.000 0.427 363 G N 2.019 110.437 108.800 -0.637 0.000 2.389 363 G HA2 0.787 4.747 3.960 -0.001 0.000 0.328 363 G HA3 0.787 4.747 3.960 -0.001 0.000 0.328 363 G C -0.859 173.716 174.900 -0.540 0.000 1.133 363 G CA -0.490 44.230 45.100 -0.634 0.000 0.891 363 G HN 0.801 nan 8.290 nan 0.000 0.485 364 R N -0.785 119.221 120.500 -0.822 0.000 2.690 364 R HA 0.574 4.913 4.340 -0.001 0.000 0.269 364 R C -0.396 175.401 176.300 -0.839 0.000 1.037 364 R CA -0.824 54.912 56.100 -0.606 0.000 0.877 364 R CB 0.380 30.486 30.300 -0.323 0.000 1.255 364 R HN 0.634 nan 8.270 nan 0.000 0.467 365 T N -0.528 113.827 114.554 -0.332 0.000 2.926 365 T HA 0.224 4.574 4.350 -0.001 0.000 0.307 365 T C 1.414 176.032 174.700 -0.137 0.000 1.059 365 T CA -0.558 61.459 62.100 -0.139 0.000 1.122 365 T CB 0.511 69.418 68.868 0.064 0.000 0.972 365 T HN 0.554 nan 8.240 nan 0.000 0.545 366 I N 1.171 121.698 120.570 -0.072 0.000 2.233 366 I HA -0.047 4.123 4.170 -0.001 0.000 0.243 366 I C 2.009 178.109 176.117 -0.028 0.000 1.093 366 I CA 0.633 61.898 61.300 -0.057 0.000 1.380 366 I CB -0.330 37.655 38.000 -0.024 0.000 1.067 366 I HN 0.743 nan 8.210 nan 0.000 0.413 367 S N 0.713 116.416 115.700 0.006 0.000 2.549 367 S HA 0.042 4.512 4.470 -0.001 0.000 0.283 367 S C 1.264 175.874 174.600 0.016 0.000 1.320 367 S CA -0.305 57.907 58.200 0.020 0.000 1.058 367 S CB 1.317 64.549 63.200 0.054 0.000 0.882 367 S HN 0.221 nan 8.310 nan 0.000 0.498 368 V N 2.654 122.573 119.914 0.010 0.000 2.871 368 V HA 0.269 4.389 4.120 -0.001 0.000 0.256 368 V C 1.640 177.748 176.094 0.023 0.000 1.082 368 V CA 1.483 63.786 62.300 0.006 0.000 1.105 368 V CB -1.062 30.760 31.823 -0.001 0.000 0.713 368 V HN 0.912 nan 8.190 nan 0.000 0.473 369 A N 0.436 123.279 122.820 0.037 0.000 2.141 369 A HA 0.506 4.826 4.320 -0.001 0.000 0.201 369 A C 1.286 178.910 177.584 0.067 0.000 1.344 369 A CA 0.673 52.737 52.037 0.044 0.000 0.971 369 A CB 0.161 19.183 19.000 0.036 0.000 1.035 369 A HN 0.776 nan 8.150 nan 0.000 0.480 370 S N -0.489 115.268 115.700 0.094 0.000 2.607 370 S HA 0.589 5.058 4.470 -0.001 0.000 0.303 370 S C -0.438 174.266 174.600 0.173 0.000 1.086 370 S CA -0.653 57.630 58.200 0.137 0.000 0.995 370 S CB 1.175 64.488 63.200 0.189 0.000 1.084 370 S HN 0.258 nan 8.310 nan 0.000 0.507 371 R N 2.015 122.635 120.500 0.200 0.000 3.688 371 R HA 0.338 4.678 4.340 -0.001 0.000 0.194 371 R C -0.626 175.889 176.300 0.358 0.000 1.677 371 R CA 0.081 56.326 56.100 0.242 0.000 1.351 371 R CB -0.299 30.125 30.300 0.207 0.000 1.338 371 R HN 0.489 nan 8.270 nan 0.000 0.731 372 S N 0.724 116.592 115.700 0.281 0.000 2.594 372 S HA 0.672 5.141 4.470 -0.001 0.000 0.296 372 S C -0.114 174.567 174.600 0.136 0.000 1.124 372 S CA -0.347 57.985 58.200 0.219 0.000 1.011 372 S CB 2.080 65.356 63.200 0.128 0.000 1.016 372 S HN 0.823 nan 8.310 nan 0.000 0.485 373 G N 1.591 110.465 108.800 0.122 0.000 2.880 373 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.617 373 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.617 373 G C -1.360 173.670 174.900 0.217 0.000 1.493 373 G CA -0.467 44.708 45.100 0.125 0.000 0.916 373 G HN 0.854 nan 8.290 nan 0.000 0.553 374 Y N 0.474 120.825 120.300 0.084 0.000 2.521 374 Y HA 0.562 5.112 4.550 -0.001 0.000 0.332 374 Y C -0.350 175.593 175.900 0.073 0.000 1.121 374 Y CA -0.105 58.044 58.100 0.081 0.000 1.037 374 Y CB 1.760 40.295 38.460 0.126 0.000 1.330 374 Y HN 1.080 nan 8.280 nan 0.000 0.452 375 E N 4.943 124.939 120.200 -0.341 0.000 2.366 375 E HA 0.506 4.856 4.350 -0.001 0.000 0.278 375 E C -1.771 174.710 176.600 -0.197 0.000 0.923 375 E CA -1.222 55.121 56.400 -0.096 0.000 0.761 375 E CB 2.076 31.742 29.700 -0.056 0.000 1.231 375 E HN 0.368 nan 8.360 nan 0.000 0.443 376 M N 2.795 122.397 119.600 0.003 0.000 2.238 376 M HA 0.444 4.923 4.480 -0.001 0.000 0.350 376 M C -0.854 175.646 176.300 0.333 0.000 1.138 376 M CA -0.626 54.727 55.300 0.087 0.000 1.040 376 M CB 0.659 33.260 32.600 0.002 0.000 1.639 376 M HN 0.596 nan 8.290 nan 0.000 0.451 377 L N 2.745 124.110 121.223 0.236 0.000 2.356 377 L HA 0.497 4.837 4.340 -0.001 0.000 0.277 377 L C 0.165 176.900 176.870 -0.225 0.000 0.996 377 L CA -0.677 54.176 54.840 0.023 0.000 0.822 377 L CB 2.153 44.170 42.059 -0.070 0.000 1.256 377 L HN 0.624 nan 8.230 nan 0.000 0.413 378 K N 2.980 122.875 120.400 -0.843 0.000 2.316 378 K HA 0.442 4.762 4.320 -0.001 0.000 0.289 378 K C -1.150 175.129 176.600 -0.535 0.000 1.070 378 K CA -0.271 55.249 56.287 -1.277 0.000 0.928 378 K CB 0.872 32.372 32.500 -1.667 0.000 1.039 378 K HN 0.406 nan 8.250 nan 0.000 0.480 379 V N 7.578 127.282 119.914 -0.351 0.000 2.454 379 V HA 0.209 4.329 4.120 -0.001 0.000 0.267 379 V C -2.392 173.629 176.094 -0.122 0.000 0.993 379 V CA -1.893 60.296 62.300 -0.185 0.000 0.836 379 V CB 1.066 32.813 31.823 -0.126 0.000 1.055 379 V HN 0.801 nan 8.190 nan 0.000 0.452 380 P HA 0.117 nan 4.420 nan 0.000 0.262 380 P C 0.586 177.870 177.300 -0.027 0.000 1.182 380 P CA 0.550 63.614 63.100 -0.060 0.000 0.761 380 P CB 0.190 31.858 31.700 -0.053 0.000 0.795 381 N N 1.257 119.958 118.700 0.001 0.000 2.725 381 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 381 N C 1.089 176.607 175.510 0.013 0.000 1.103 381 N CA 0.970 54.030 53.050 0.016 0.000 0.707 381 N CB -1.297 37.198 38.487 0.013 0.000 1.043 381 N HN 0.531 nan 8.380 nan 0.000 0.553 382 A N 0.267 123.092 122.820 0.007 0.000 1.958 382 A HA -0.189 4.131 4.320 -0.001 0.000 0.221 382 A C 2.268 179.867 177.584 0.025 0.000 1.178 382 A CA 1.766 53.805 52.037 0.003 0.000 0.642 382 A CB -0.276 18.722 19.000 -0.004 0.000 0.816 382 A HN 0.316 nan 8.150 nan 0.000 0.453 383 L N 0.140 121.389 121.223 0.042 0.000 2.017 383 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 383 L C 2.600 179.500 176.870 0.050 0.000 1.073 383 L CA 2.996 57.868 54.840 0.053 0.000 0.745 383 L CB -0.675 41.422 42.059 0.063 0.000 0.894 383 L HN 0.585 nan 8.230 nan 0.000 0.432 384 T N -4.982 109.597 114.554 0.041 0.000 3.014 384 T HA 0.097 4.447 4.350 -0.001 0.000 0.250 384 T C 0.557 175.274 174.700 0.028 0.000 1.060 384 T CA 0.016 62.138 62.100 0.037 0.000 1.040 384 T CB -0.141 68.747 68.868 0.034 0.000 0.971 384 T HN 0.217 nan 8.240 nan 0.000 0.497 385 D N 2.920 123.332 120.400 0.020 0.000 2.412 385 D HA 0.202 4.841 4.640 -0.001 0.000 0.224 385 D C 0.245 176.549 176.300 0.007 0.000 1.093 385 D CA -0.663 53.344 54.000 0.011 0.000 0.850 385 D CB 1.103 41.904 40.800 0.003 0.000 1.046 385 D HN 0.239 nan 8.370 nan 0.000 0.507 386 D N 2.683 123.090 120.400 0.011 0.000 2.352 386 D HA -0.062 4.578 4.640 -0.001 0.000 0.232 386 D C 0.829 177.127 176.300 -0.003 0.000 1.055 386 D CA 0.314 54.319 54.000 0.010 0.000 0.891 386 D CB 0.059 40.873 40.800 0.023 0.000 0.897 386 D HN 0.353 nan 8.370 nan 0.000 0.529 387 R N -0.060 120.435 120.500 -0.009 0.000 2.446 387 R HA 0.134 4.473 4.340 -0.001 0.000 0.254 387 R C 0.350 176.633 176.300 -0.029 0.000 0.918 387 R CA 0.028 56.117 56.100 -0.018 0.000 1.069 387 R CB 0.551 30.844 30.300 -0.012 0.000 1.194 387 R HN 0.125 nan 8.270 nan 0.000 0.534 388 S N 1.595 117.277 115.700 -0.029 0.000 2.544 388 S HA 0.101 4.571 4.470 -0.001 0.000 0.290 388 S C 0.069 174.635 174.600 -0.056 0.000 1.276 388 S CA -0.055 58.121 58.200 -0.040 0.000 1.075 388 S CB 0.932 64.110 63.200 -0.036 0.000 0.849 388 S HN -0.013 nan 8.310 nan 0.000 0.494 389 K N 2.116 122.479 120.400 -0.061 0.000 2.395 389 K HA 0.550 4.870 4.320 -0.001 0.000 0.245 389 K C -3.090 173.457 176.600 -0.088 0.000 1.017 389 K CA -2.447 53.798 56.287 -0.071 0.000 0.852 389 K CB 1.156 33.621 32.500 -0.058 0.000 1.311 389 K HN 0.294 nan 8.250 nan 0.000 0.452 390 P HA 0.045 nan 4.420 nan 0.000 0.267 390 P C 0.394 177.628 177.300 -0.110 0.000 1.205 390 P CA 0.200 63.226 63.100 -0.123 0.000 0.765 390 P CB 0.406 32.047 31.700 -0.098 0.000 0.828 391 T N -0.666 113.799 114.554 -0.148 0.000 3.001 391 T HA 0.170 4.520 4.350 -0.001 0.000 0.251 391 T C 0.387 175.033 174.700 -0.090 0.000 1.040 391 T CA 0.126 62.163 62.100 -0.106 0.000 0.985 391 T CB 0.185 68.994 68.868 -0.098 0.000 1.011 391 T HN 0.450 nan 8.240 nan 0.000 0.509 392 Q N -0.926 118.781 119.800 -0.155 0.000 2.527 392 Q HA 0.558 4.898 4.340 -0.001 0.000 0.280 392 Q C -1.683 174.257 176.000 -0.101 0.000 0.977 392 Q CA -0.804 54.954 55.803 -0.075 0.000 0.837 392 Q CB 1.850 30.572 28.738 -0.026 0.000 1.454 392 Q HN 0.443 nan 8.270 nan 0.000 0.387 393 G N 0.781 109.667 108.800 0.142 0.000 2.687 393 G HA2 0.583 4.543 3.960 -0.001 0.000 0.291 393 G HA3 0.583 4.543 3.960 -0.001 0.000 0.291 393 G C -1.982 173.183 174.900 0.443 0.000 1.420 393 G CA -0.359 44.914 45.100 0.290 0.000 0.796 393 G HN 0.405 nan 8.290 nan 0.000 0.485 394 Q N -0.210 119.851 119.800 0.436 0.000 2.331 394 Q HA 0.402 4.742 4.340 -0.001 0.000 0.249 394 Q C -1.117 175.060 176.000 0.296 0.000 0.913 394 Q CA -0.475 55.563 55.803 0.391 0.000 0.874 394 Q CB 1.697 30.740 28.738 0.509 0.000 1.384 394 Q HN 0.529 nan 8.270 nan 0.000 0.427 395 T N 5.202 119.905 114.554 0.248 0.000 2.853 395 T HA 0.144 4.494 4.350 -0.001 0.000 0.298 395 T C 1.161 176.043 174.700 0.302 0.000 0.978 395 T CA -0.013 62.219 62.100 0.221 0.000 1.152 395 T CB 0.276 69.243 68.868 0.165 0.000 0.914 395 T HN 0.474 nan 8.240 nan 0.000 0.539 396 I N 2.809 123.578 120.570 0.331 0.000 2.729 396 I HA 0.165 4.334 4.170 -0.001 0.000 0.256 396 I C 0.617 176.972 176.117 0.397 0.000 1.115 396 I CA 0.710 62.275 61.300 0.441 0.000 1.446 396 I CB -0.205 38.103 38.000 0.513 0.000 1.176 396 I HN 0.292 nan 8.210 nan 0.000 0.446 397 V N 2.969 123.069 119.914 0.311 0.000 2.638 397 V HA 0.378 4.498 4.120 -0.001 0.000 0.306 397 V C 0.087 176.259 176.094 0.130 0.000 1.052 397 V CA -0.759 61.672 62.300 0.218 0.000 0.885 397 V CB 2.688 34.659 31.823 0.246 0.000 0.999 397 V HN 0.055 nan 8.190 nan 0.000 0.424 398 L N 2.687 123.941 121.223 0.052 0.000 2.483 398 L HA 0.150 4.490 4.340 -0.001 0.000 0.275 398 L C 1.758 178.620 176.870 -0.014 0.000 1.220 398 L CA -0.013 54.832 54.840 0.009 0.000 0.833 398 L CB 0.144 42.183 42.059 -0.034 0.000 1.102 398 L HN 0.737 nan 8.230 nan 0.000 0.490 399 N N 0.657 119.343 118.700 -0.023 0.000 2.205 399 N HA -0.155 4.585 4.740 -0.001 0.000 0.186 399 N C 1.425 176.861 175.510 -0.123 0.000 1.015 399 N CA 1.622 54.645 53.050 -0.045 0.000 0.862 399 N CB 0.035 38.501 38.487 -0.034 0.000 0.986 399 N HN 0.789 nan 8.380 nan 0.000 0.429 400 T N -3.261 111.200 114.554 -0.156 0.000 3.252 400 T HA 0.135 4.485 4.350 -0.001 0.000 0.250 400 T C -0.171 174.278 174.700 -0.418 0.000 1.123 400 T CA -0.131 61.813 62.100 -0.261 0.000 1.006 400 T CB 0.011 68.768 68.868 -0.185 0.000 0.992 400 T HN -0.066 nan 8.240 nan 0.000 0.547 401 D N 0.440 120.631 120.400 -0.348 0.000 2.457 401 D HA 0.314 4.954 4.640 -0.001 0.000 0.240 401 D C -0.736 175.388 176.300 -0.293 0.000 1.041 401 D CA -0.733 53.037 54.000 -0.383 0.000 0.861 401 D CB 1.275 41.989 40.800 -0.143 0.000 1.394 401 D HN 0.397 nan 8.370 nan 0.000 0.473 402 W N 1.441 122.774 121.300 0.056 0.000 2.216 402 W HA 0.230 4.890 4.660 -0.001 0.000 0.326 402 W C 1.345 177.922 176.519 0.097 0.000 1.319 402 W CA -0.368 57.016 57.345 0.065 0.000 1.213 402 W CB 0.594 30.081 29.460 0.045 0.000 1.171 402 W HN 0.274 nan 8.180 nan 0.000 0.557 403 S N 1.937 117.877 115.700 0.399 0.000 3.565 403 S HA 0.988 5.458 4.470 -0.001 0.000 0.242 403 S C 0.208 174.972 174.600 0.273 0.000 1.023 403 S CA -0.159 58.225 58.200 0.306 0.000 1.300 403 S CB 1.393 64.795 63.200 0.337 0.000 1.198 403 S HN 0.934 nan 8.310 nan 0.000 0.697 404 G N -0.759 108.206 108.800 0.275 0.000 2.455 404 G HA2 0.326 4.286 3.960 -0.001 0.000 0.223 404 G HA3 0.326 4.286 3.960 -0.001 0.000 0.223 404 G C -1.712 173.413 174.900 0.375 0.000 1.226 404 G CA -0.779 44.486 45.100 0.275 0.000 0.948 404 G HN 0.543 nan 8.290 nan 0.000 0.478 405 Y N 1.473 121.866 120.300 0.155 0.000 2.607 405 Y HA 0.485 5.035 4.550 -0.000 0.000 0.348 405 Y C 1.319 177.277 175.900 0.097 0.000 1.261 405 Y CA -0.161 58.038 58.100 0.166 0.000 1.480 405 Y CB 0.904 39.495 38.460 0.219 0.000 1.358 405 Y HN 0.858 nan 8.280 nan 0.000 0.630 406 S N -0.162 115.599 115.700 0.102 0.000 2.579 406 S HA 0.949 5.418 4.470 -0.001 0.000 0.272 406 S C -0.520 173.832 174.600 -0.414 0.000 1.141 406 S CA -0.332 57.682 58.200 -0.310 0.000 0.843 406 S CB 2.232 65.325 63.200 -0.177 0.000 1.122 406 S HN 1.065 nan 8.310 nan 0.000 0.468 407 G N 0.381 108.512 108.800 -1.115 0.000 2.623 407 G HA2 0.649 4.609 3.960 -0.001 0.000 0.290 407 G HA3 0.649 4.609 3.960 -0.001 0.000 0.290 407 G C -1.040 173.416 174.900 -0.741 0.000 1.437 407 G CA -0.274 44.456 45.100 -0.617 0.000 0.798 407 G HN 1.463 nan 8.290 nan 0.000 0.488 408 S N -1.024 114.524 115.700 -0.253 0.000 2.638 408 S HA 0.918 5.388 4.470 -0.001 0.000 0.298 408 S C -0.671 174.098 174.600 0.282 0.000 1.111 408 S CA -0.664 57.452 58.200 -0.141 0.000 1.027 408 S CB 1.564 64.676 63.200 -0.145 0.000 1.064 408 S HN 1.816 nan 8.310 nan 0.000 0.525 409 F N -1.580 118.445 119.950 0.125 0.000 2.713 409 F HA 0.807 5.334 4.527 -0.001 0.000 0.311 409 F C -1.463 174.359 175.800 0.036 0.000 1.141 409 F CA -1.340 56.745 58.000 0.143 0.000 0.939 409 F CB 1.258 40.346 39.000 0.146 0.000 1.325 409 F HN 0.590 nan 8.300 nan 0.000 0.453 410 M N 1.481 121.032 119.600 -0.082 0.000 2.531 410 M HA 0.260 4.740 4.480 -0.001 0.000 0.286 410 M C -1.862 174.182 176.300 -0.427 0.000 1.232 410 M CA -0.686 54.308 55.300 -0.510 0.000 0.877 410 M CB 2.263 34.349 32.600 -0.856 0.000 1.726 410 M HN 0.732 nan 8.290 nan 0.000 0.463 411 D N 1.043 121.270 120.400 -0.288 0.000 2.402 411 D HA 0.149 4.789 4.640 -0.001 0.000 0.235 411 D C 0.016 176.150 176.300 -0.277 0.000 1.226 411 D CA 0.280 54.241 54.000 -0.065 0.000 0.918 411 D CB 0.239 41.101 40.800 0.103 0.000 1.043 411 D HN 0.365 nan 8.370 nan 0.000 0.506 412 Y N 1.559 121.673 120.300 -0.310 0.000 2.632 412 Y HA 0.022 4.571 4.550 -0.001 0.000 0.301 412 Y C 1.171 176.606 175.900 -0.775 0.000 1.172 412 Y CA 0.252 57.838 58.100 -0.857 0.000 1.328 412 Y CB 0.152 37.752 38.460 -1.434 0.000 1.016 412 Y HN 0.561 nan 8.280 nan 0.000 0.529 413 W N -0.645 120.756 121.300 0.168 0.000 2.818 413 W HA 0.580 5.240 4.660 -0.001 0.000 0.403 413 W C 0.553 177.137 176.519 0.109 0.000 0.991 413 W CA -0.540 56.892 57.345 0.144 0.000 1.925 413 W CB -0.322 29.193 29.460 0.092 0.000 1.166 413 W HN -0.151 nan 8.180 nan 0.000 0.605 414 A N 1.074 124.025 122.820 0.219 0.000 2.280 414 A HA 0.344 4.663 4.320 -0.001 0.000 0.268 414 A C 0.642 178.300 177.584 0.123 0.000 1.111 414 A CA 0.055 52.186 52.037 0.157 0.000 0.814 414 A CB 0.678 19.742 19.000 0.108 0.000 1.093 414 A HN -0.029 nan 8.150 nan 0.000 0.498 415 E N -0.733 119.520 120.200 0.087 0.000 2.314 415 E HA 0.547 4.896 4.350 -0.001 0.000 0.262 415 E C 0.530 177.150 176.600 0.033 0.000 1.093 415 E CA 0.884 57.320 56.400 0.060 0.000 0.908 415 E CB 1.103 30.832 29.700 0.048 0.000 1.091 415 E HN 1.458 nan 8.360 nan 0.000 0.425 416 G N 1.209 110.017 108.800 0.013 0.000 2.422 416 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.607 416 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.607 416 G C -0.167 174.710 174.900 -0.037 0.000 1.270 416 G CA -0.474 44.619 45.100 -0.012 0.000 0.992 416 G HN 0.386 nan 8.290 nan 0.000 0.499 417 E N -0.972 119.192 120.200 -0.059 0.000 2.489 417 E HA 0.261 4.610 4.350 -0.001 0.000 0.204 417 E C 1.138 177.651 176.600 -0.146 0.000 1.006 417 E CA 1.014 57.362 56.400 -0.086 0.000 0.936 417 E CB 0.097 29.761 29.700 -0.061 0.000 1.002 417 E HN 1.088 nan 8.360 nan 0.000 0.488 418 c N -0.872 117.640 118.600 -0.147 0.000 2.971 418 c HA 0.688 5.258 4.570 -0.001 0.000 0.310 418 c C -0.383 173.609 174.090 -0.162 0.000 1.285 418 c CA -1.348 54.863 56.329 -0.197 0.000 1.593 418 c CB 0.204 42.644 42.510 -0.117 0.000 2.076 418 c HN 0.033 nan 8.230 nan 0.000 0.472 419 Y N 0.655 120.915 120.300 -0.067 0.000 2.316 419 Y HA 0.514 5.064 4.550 -0.001 0.000 0.331 419 Y C 0.998 176.783 175.900 -0.192 0.000 1.083 419 Y CA -0.286 57.736 58.100 -0.131 0.000 1.206 419 Y CB 0.474 38.871 38.460 -0.106 0.000 1.195 419 Y HN 0.714 nan 8.280 nan 0.000 0.497 420 R N 2.753 123.204 120.500 -0.081 0.000 2.196 420 R HA 0.602 4.941 4.340 -0.001 0.000 0.340 420 R C -0.381 175.706 176.300 -0.355 0.000 1.043 420 R CA -0.597 55.372 56.100 -0.217 0.000 0.883 420 R CB 0.277 30.471 30.300 -0.176 0.000 1.078 420 R HN 0.867 nan 8.270 nan 0.000 0.462 421 A N 4.245 126.773 122.820 -0.487 0.000 2.546 421 A HA 0.182 4.502 4.320 -0.001 0.000 0.243 421 A C -0.327 176.977 177.584 -0.466 0.000 1.063 421 A CA -0.080 51.508 52.037 -0.748 0.000 0.757 421 A CB -0.069 18.142 19.000 -1.314 0.000 0.991 421 A HN 0.876 nan 8.150 nan 0.000 0.503 422 c N 1.075 119.376 118.600 -0.498 0.000 3.044 422 c HA 0.949 5.519 4.570 -0.001 0.000 0.315 422 c C -0.532 173.261 174.090 -0.496 0.000 1.320 422 c CA -0.487 55.434 56.329 -0.680 0.000 1.582 422 c CB 1.155 42.674 42.510 -1.652 0.000 2.039 422 c HN 1.054 nan 8.230 nan 0.000 0.466 423 F N -0.353 119.266 119.950 -0.553 0.000 2.741 423 F HA 0.778 5.305 4.527 -0.001 0.000 0.313 423 F C -1.392 174.348 175.800 -0.101 0.000 1.153 423 F CA -1.237 56.454 58.000 -0.515 0.000 0.931 423 F CB 0.826 39.150 39.000 -1.126 0.000 1.335 423 F HN 0.721 nan 8.300 nan 0.000 0.460 424 Y N -0.170 120.125 120.300 -0.008 0.000 2.570 424 Y HA 0.892 5.441 4.550 -0.001 0.000 0.345 424 Y C -1.981 173.915 175.900 -0.006 0.000 1.014 424 Y CA -1.987 56.071 58.100 -0.070 0.000 1.063 424 Y CB 1.669 40.087 38.460 -0.071 0.000 1.272 424 Y HN 0.594 nan 8.280 nan 0.000 0.477 425 V N 2.136 122.056 119.914 0.009 0.000 2.531 425 V HA 0.281 4.401 4.120 -0.001 0.000 0.301 425 V C -0.487 175.698 176.094 0.151 0.000 1.034 425 V CA -1.029 61.236 62.300 -0.057 0.000 0.865 425 V CB 1.493 33.197 31.823 -0.198 0.000 0.995 425 V HN 0.895 nan 8.190 nan 0.000 0.424 426 E N 4.680 125.018 120.200 0.230 0.000 2.290 426 E HA 0.325 4.674 4.350 -0.001 0.000 0.277 426 E C -1.128 175.565 176.600 0.154 0.000 1.035 426 E CA -0.428 56.086 56.400 0.190 0.000 0.873 426 E CB 0.730 30.563 29.700 0.223 0.000 1.029 426 E HN 0.627 nan 8.360 nan 0.000 0.419 427 L N 7.101 128.405 121.223 0.136 0.000 2.321 427 L HA 0.375 4.715 4.340 -0.001 0.000 0.272 427 L C -0.094 176.870 176.870 0.158 0.000 1.050 427 L CA -0.589 54.353 54.840 0.169 0.000 0.893 427 L CB 0.363 42.522 42.059 0.168 0.000 1.272 427 L HN 0.510 nan 8.230 nan 0.000 0.435 428 I N 4.005 124.664 120.570 0.149 0.000 2.533 428 I HA 0.178 4.348 4.170 -0.001 0.000 0.284 428 I C 0.314 176.466 176.117 0.059 0.000 1.109 428 I CA 0.022 61.365 61.300 0.072 0.000 1.412 428 I CB 0.171 38.167 38.000 -0.007 0.000 1.396 428 I HN 0.511 nan 8.210 nan 0.000 0.543 429 R N 4.469 125.017 120.500 0.080 0.000 2.803 429 R HA 0.781 5.121 4.340 -0.001 0.000 0.276 429 R C 0.297 176.564 176.300 -0.055 0.000 0.978 429 R CA -0.411 55.726 56.100 0.062 0.000 0.939 429 R CB 1.401 31.854 30.300 0.255 0.000 1.179 429 R HN 0.874 nan 8.270 nan 0.000 0.472 430 G N 1.560 110.120 108.800 -0.400 0.000 2.499 430 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.232 430 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.232 430 G C -0.743 173.864 174.900 -0.489 0.000 1.251 430 G CA -0.540 44.134 45.100 -0.710 0.000 0.917 430 G HN 0.523 nan 8.290 nan 0.000 0.580 431 R N 1.610 121.857 120.500 -0.422 0.000 2.643 431 R HA 0.313 4.653 4.340 -0.001 0.000 0.270 431 R C -1.113 175.018 176.300 -0.282 0.000 1.061 431 R CA -0.629 55.267 56.100 -0.340 0.000 1.107 431 R CB 0.743 30.872 30.300 -0.285 0.000 0.999 431 R HN 0.413 nan 8.270 nan 0.000 0.460 432 P HA -0.064 nan 4.420 nan 0.000 0.227 432 P C 0.124 177.231 177.300 -0.322 0.000 1.161 432 P CA 1.106 64.044 63.100 -0.269 0.000 0.788 432 P CB 0.282 31.860 31.700 -0.203 0.000 0.822 433 K N 0.353 120.489 120.400 -0.440 0.000 2.097 433 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 433 K C 0.577 176.936 176.600 -0.401 0.000 1.050 433 K CA 1.020 56.990 56.287 -0.528 0.000 0.938 433 K CB -0.043 31.800 32.500 -1.095 0.000 0.718 433 K HN 0.313 nan 8.250 nan 0.000 0.442 434 E N 1.645 121.590 120.200 -0.426 0.000 2.376 434 E HA -0.003 4.347 4.350 -0.001 0.000 0.236 434 E C -0.751 175.597 176.600 -0.420 0.000 0.962 434 E CA -0.235 55.960 56.400 -0.342 0.000 0.768 434 E CB 0.853 30.358 29.700 -0.325 0.000 1.236 434 E HN 0.204 nan 8.360 nan 0.000 0.431 435 D N 1.742 121.922 120.400 -0.367 0.000 2.325 435 D HA -0.036 4.603 4.640 -0.001 0.000 0.225 435 D C 0.811 176.807 176.300 -0.507 0.000 1.096 435 D CA 0.015 53.750 54.000 -0.441 0.000 0.844 435 D CB 0.283 40.864 40.800 -0.365 0.000 0.925 435 D HN 0.124 nan 8.370 nan 0.000 0.513 436 K N 0.129 120.283 120.400 -0.409 0.000 2.365 436 K HA 0.059 4.379 4.320 -0.001 0.000 0.197 436 K C 0.969 177.322 176.600 -0.413 0.000 1.042 436 K CA 0.339 56.410 56.287 -0.359 0.000 0.987 436 K CB 0.598 32.974 32.500 -0.207 0.000 0.779 436 K HN 0.218 nan 8.250 nan 0.000 0.484 437 V N -3.124 116.461 119.914 -0.549 0.000 2.966 437 V HA 0.265 4.384 4.120 -0.001 0.000 0.317 437 V C 0.008 175.690 176.094 -0.686 0.000 1.070 437 V CA -0.866 61.057 62.300 -0.628 0.000 1.008 437 V CB 0.983 32.127 31.823 -1.132 0.000 1.070 437 V HN 0.194 nan 8.190 nan 0.000 0.457 438 W N 0.498 121.606 121.300 -0.320 0.000 3.220 438 W HA 0.383 5.042 4.660 -0.001 0.000 0.328 438 W C 0.674 177.151 176.519 -0.070 0.000 1.205 438 W CA -0.608 56.650 57.345 -0.145 0.000 1.773 438 W CB 0.295 29.742 29.460 -0.020 0.000 1.086 438 W HN 0.781 nan 8.180 nan 0.000 0.622 439 W N -0.185 121.153 121.300 0.062 0.000 2.594 439 W HA 0.783 5.443 4.660 -0.001 0.000 0.365 439 W C -0.727 175.734 176.519 -0.098 0.000 1.196 439 W CA -0.978 56.361 57.345 -0.011 0.000 1.258 439 W CB 0.157 29.598 29.460 -0.032 0.000 1.405 439 W HN -0.513 nan 8.180 nan 0.000 0.640 440 T N 1.426 116.187 114.554 0.345 0.000 2.928 440 T HA 0.407 4.756 4.350 -0.001 0.000 0.296 440 T C -0.886 173.978 174.700 0.273 0.000 1.000 440 T CA -0.248 61.982 62.100 0.215 0.000 0.989 440 T CB 2.004 70.883 68.868 0.017 0.000 1.005 440 T HN 0.506 nan 8.240 nan 0.000 0.442 441 S N 2.084 117.961 115.700 0.295 0.000 2.819 441 S HA 0.793 5.263 4.470 -0.001 0.000 0.299 441 S C -1.739 172.903 174.600 0.071 0.000 1.192 441 S CA -0.807 57.438 58.200 0.076 0.000 0.847 441 S CB 1.272 64.389 63.200 -0.138 0.000 1.224 441 S HN 0.912 nan 8.310 nan 0.000 0.537 442 N N -0.278 118.433 118.700 0.018 0.000 2.708 442 N HA 0.482 5.222 4.740 -0.001 0.000 0.257 442 N C -1.277 174.253 175.510 0.034 0.000 1.373 442 N CA -0.459 52.617 53.050 0.045 0.000 0.843 442 N CB 1.475 39.983 38.487 0.035 0.000 1.503 442 N HN 0.661 nan 8.380 nan 0.000 0.504 443 S N -0.267 115.474 115.700 0.068 0.000 2.798 443 S HA 0.778 5.248 4.470 -0.001 0.000 0.312 443 S C -0.379 174.249 174.600 0.047 0.000 1.122 443 S CA -0.783 57.459 58.200 0.069 0.000 0.949 443 S CB 1.099 64.358 63.200 0.098 0.000 1.235 443 S HN 0.551 nan 8.310 nan 0.000 0.552 444 I N 0.738 121.314 120.570 0.010 0.000 2.545 444 I HA 0.651 4.821 4.170 -0.001 0.000 0.292 444 I C -1.072 175.024 176.117 -0.034 0.000 1.040 444 I CA -1.106 60.126 61.300 -0.114 0.000 1.068 444 I CB 2.033 39.692 38.000 -0.569 0.000 1.251 444 I HN 0.501 nan 8.210 nan 0.000 0.424 445 V N 4.520 124.418 119.914 -0.026 0.000 2.735 445 V HA 0.723 4.842 4.120 -0.001 0.000 0.310 445 V C -0.867 175.169 176.094 -0.098 0.000 1.061 445 V CA -0.061 62.207 62.300 -0.054 0.000 0.913 445 V CB 2.278 34.079 31.823 -0.036 0.000 1.005 445 V HN 0.801 nan 8.190 nan 0.000 0.428 446 S N 6.996 122.621 115.700 -0.125 0.000 2.540 446 S HA 0.846 5.316 4.470 -0.001 0.000 0.275 446 S C -1.154 173.285 174.600 -0.269 0.000 1.123 446 S CA -0.757 57.383 58.200 -0.101 0.000 0.907 446 S CB 1.493 64.875 63.200 0.303 0.000 1.081 446 S HN 0.714 nan 8.310 nan 0.000 0.476 447 M N 2.793 122.008 119.600 -0.642 0.000 2.501 447 M HA 0.505 4.985 4.480 -0.001 0.000 0.293 447 M C -1.147 174.822 176.300 -0.552 0.000 1.192 447 M CA -0.473 54.479 55.300 -0.580 0.000 0.886 447 M CB 1.265 33.493 32.600 -0.620 0.000 1.710 447 M HN 0.621 nan 8.290 nan 0.000 0.457 448 c N 0.821 119.089 118.600 -0.554 0.000 2.562 448 c HA 0.729 5.299 4.570 -0.001 0.000 0.332 448 c C 0.708 174.541 174.090 -0.428 0.000 1.201 448 c CA -0.645 55.370 56.329 -0.525 0.000 1.803 448 c CB 2.012 44.167 42.510 -0.591 0.000 2.328 448 c HN 0.976 nan 8.230 nan 0.000 0.500 449 S N 1.226 116.664 115.700 -0.436 0.000 2.580 449 S HA 0.497 4.967 4.470 -0.001 0.000 0.274 449 S C -0.336 174.024 174.600 -0.400 0.000 1.329 449 S CA -0.216 57.502 58.200 -0.804 0.000 1.036 449 S CB 1.130 63.636 63.200 -1.156 0.000 0.919 449 S HN 0.818 nan 8.310 nan 0.000 0.515 450 S N 0.642 116.090 115.700 -0.421 0.000 2.537 450 S HA 0.511 4.981 4.470 -0.001 0.000 0.301 450 S C 1.099 175.494 174.600 -0.341 0.000 1.092 450 S CA -0.212 57.853 58.200 -0.226 0.000 1.048 450 S CB 1.194 64.333 63.200 -0.102 0.000 1.053 450 S HN 0.982 nan 8.310 nan 0.000 0.501 451 T N 0.449 114.857 114.554 -0.243 0.000 3.148 451 T HA 0.223 4.573 4.350 -0.001 0.000 0.253 451 T C 0.334 174.890 174.700 -0.240 0.000 1.134 451 T CA 0.110 62.066 62.100 -0.241 0.000 1.051 451 T CB -0.108 68.674 68.868 -0.143 0.000 0.959 451 T HN 0.484 nan 8.240 nan 0.000 0.525 452 E N 0.982 121.063 120.200 -0.198 0.000 2.314 452 E HA 0.345 4.694 4.350 -0.001 0.000 0.262 452 E C -0.996 175.454 176.600 -0.250 0.000 1.093 452 E CA -0.781 55.550 56.400 -0.115 0.000 0.908 452 E CB 0.655 30.343 29.700 -0.018 0.000 1.091 452 E HN 0.369 nan 8.360 nan 0.000 0.425 453 F N 1.547 121.507 119.950 0.018 0.000 2.425 453 F HA 0.233 4.760 4.527 -0.001 0.000 0.354 453 F C 0.306 176.141 175.800 0.058 0.000 1.162 453 F CA -0.248 57.779 58.000 0.045 0.000 1.250 453 F CB -0.085 38.948 39.000 0.055 0.000 1.579 453 F HN -0.005 nan 8.300 nan 0.000 0.589 454 L N 1.623 122.931 121.223 0.141 0.000 2.379 454 L HA 0.538 4.878 4.340 -0.001 0.000 0.269 454 L C 1.165 178.137 176.870 0.170 0.000 1.084 454 L CA -0.960 53.965 54.840 0.141 0.000 0.802 454 L CB 0.773 42.907 42.059 0.126 0.000 1.175 454 L HN 0.560 nan 8.230 nan 0.000 0.448 455 G N 1.376 110.259 108.800 0.140 0.000 2.474 455 G HA2 0.143 4.103 3.960 -0.001 0.000 0.233 455 G HA3 0.143 4.103 3.960 -0.001 0.000 0.233 455 G C -0.359 174.654 174.900 0.188 0.000 1.278 455 G CA -0.355 44.823 45.100 0.131 0.000 0.861 455 G HN 0.724 nan 8.290 nan 0.000 0.567 456 Q N 0.424 120.345 119.800 0.202 0.000 2.245 456 Q HA 0.537 4.877 4.340 -0.001 0.000 0.256 456 Q C -1.009 175.168 176.000 0.295 0.000 0.942 456 Q CA -1.067 54.908 55.803 0.287 0.000 0.896 456 Q CB 2.081 30.995 28.738 0.294 0.000 1.272 456 Q HN 0.546 nan 8.270 nan 0.000 0.442 457 W N 2.245 123.625 121.300 0.133 0.000 2.941 457 W HA 0.428 5.088 4.660 -0.001 0.000 0.352 457 W C -0.928 175.515 176.519 -0.126 0.000 1.368 457 W CA -1.291 55.992 57.345 -0.104 0.000 1.232 457 W CB 1.530 30.750 29.460 -0.401 0.000 1.586 457 W HN 0.963 nan 8.180 nan 0.000 0.649 458 N N -0.429 118.104 118.700 -0.278 0.000 2.292 458 N HA 0.510 5.249 4.740 -0.001 0.000 0.303 458 N C -1.866 173.161 175.510 -0.805 0.000 1.140 458 N CA -0.652 52.213 53.050 -0.307 0.000 0.788 458 N CB 1.400 39.807 38.487 -0.134 0.000 1.361 458 N HN 0.291 nan 8.380 nan 0.000 0.489 459 W N 0.786 122.015 121.300 -0.118 0.000 2.319 459 W HA 0.414 5.073 4.660 -0.001 0.000 0.288 459 W C -2.468 174.008 176.519 -0.071 0.000 0.959 459 W CA -1.497 55.769 57.345 -0.130 0.000 1.784 459 W CB 1.107 30.559 29.460 -0.014 0.000 1.848 459 W HN 0.433 nan 8.180 nan 0.000 0.408 460 P HA 0.022 nan 4.420 nan 0.000 0.274 460 P C 0.816 178.178 177.300 0.103 0.000 1.246 460 P CA -0.021 63.107 63.100 0.047 0.000 0.795 460 P CB 1.317 32.993 31.700 -0.040 0.000 1.006 461 D N 0.873 121.346 120.400 0.121 0.000 2.116 461 D HA -0.150 4.490 4.640 -0.001 0.000 0.193 461 D C 1.394 177.770 176.300 0.127 0.000 0.998 461 D CA 2.606 56.692 54.000 0.143 0.000 0.836 461 D CB -0.646 40.259 40.800 0.176 0.000 0.951 461 D HN 0.623 nan 8.370 nan 0.000 0.449 462 G N -0.957 107.904 108.800 0.102 0.000 2.175 462 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.244 462 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.244 462 G C 0.390 175.365 174.900 0.126 0.000 0.982 462 G CA 0.530 45.682 45.100 0.087 0.000 0.641 462 G HN 0.804 nan 8.290 nan 0.000 0.527 463 A N 0.177 123.104 122.820 0.178 0.000 2.340 463 A HA 0.674 4.993 4.320 -0.001 0.000 0.268 463 A C 0.427 178.131 177.584 0.201 0.000 1.100 463 A CA -0.036 52.155 52.037 0.258 0.000 0.803 463 A CB 0.493 19.719 19.000 0.378 0.000 1.043 463 A HN 0.316 nan 8.150 nan 0.000 0.488 464 K N 2.697 123.197 120.400 0.167 0.000 2.281 464 K HA 0.260 4.580 4.320 -0.001 0.000 0.272 464 K C 0.435 177.135 176.600 0.167 0.000 1.048 464 K CA -0.689 55.578 56.287 -0.033 0.000 0.898 464 K CB 1.111 33.262 32.500 -0.581 0.000 1.128 464 K HN 0.590 nan 8.250 nan 0.000 0.460 465 I N 3.044 123.720 120.570 0.176 0.000 2.248 465 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 465 I C 2.249 178.498 176.117 0.220 0.000 1.107 465 I CA 1.859 63.294 61.300 0.226 0.000 1.373 465 I CB -0.658 37.364 38.000 0.037 0.000 1.055 465 I HN 0.734 nan 8.210 nan 0.000 0.418 466 E N 0.085 120.321 120.200 0.060 0.000 2.265 466 E HA -0.257 4.093 4.350 -0.001 0.000 0.196 466 E C 1.985 178.696 176.600 0.184 0.000 0.996 466 E CA 1.200 57.637 56.400 0.061 0.000 0.832 466 E CB -0.510 29.173 29.700 -0.028 0.000 0.756 466 E HN 0.385 nan 8.360 nan 0.000 0.491 467 Y N -0.073 120.314 120.300 0.145 0.000 2.352 467 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 467 Y C 1.431 177.322 175.900 -0.017 0.000 1.136 467 Y CA 0.290 58.404 58.100 0.022 0.000 1.227 467 Y CB -0.466 37.950 38.460 -0.073 0.000 0.991 467 Y HN 0.083 nan 8.280 nan 0.000 0.545 468 F N -0.728 119.392 119.950 0.283 0.000 2.797 468 F HA 0.092 4.619 4.527 -0.000 0.000 0.302 468 F C 0.926 176.846 175.800 0.200 0.000 1.130 468 F CA 0.069 58.232 58.000 0.271 0.000 1.387 468 F CB -0.179 39.061 39.000 0.400 0.000 1.107 468 F HN -0.173 nan 8.300 nan 0.000 0.577 469 L N 0.000 121.394 121.223 0.285 0.000 2.949 469 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 469 L CA 0.000 54.953 54.840 0.188 0.000 0.813 469 L CB 0.000 42.133 42.059 0.124 0.000 0.961 469 L HN 0.000 nan 8.230 nan 0.000 0.502