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 1gae_1_O DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYGX XQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDTETGYSN KVLDLIAHIS K 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.679 174.700 -0.035 0.000 1.109 0 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 0 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 1 I N 1.704 122.247 120.570 -0.045 0.000 2.352 1 I HA 0.335 4.506 4.170 0.001 0.000 0.290 1 I C 0.398 176.480 176.117 -0.057 0.000 1.036 1 I CA -0.626 60.641 61.300 -0.055 0.000 1.336 1 I CB 0.991 38.950 38.000 -0.068 0.000 1.407 1 I HN 0.476 nan 8.210 nan 0.000 0.497 2 K N 5.515 125.883 120.400 -0.054 0.000 2.262 2 K HA 0.470 4.790 4.320 0.001 0.000 0.282 2 K C -0.831 175.721 176.600 -0.079 0.000 1.066 2 K CA -0.342 55.915 56.287 -0.049 0.000 0.901 2 K CB 1.343 33.828 32.500 -0.026 0.000 1.089 2 K HN 0.332 nan 8.250 nan 0.000 0.476 3 V N 1.814 121.678 119.914 -0.083 0.000 2.630 3 V HA 0.623 4.743 4.120 0.001 0.000 0.305 3 V C 0.447 176.469 176.094 -0.120 0.000 1.046 3 V CA -0.868 61.355 62.300 -0.128 0.000 0.934 3 V CB 1.963 33.722 31.823 -0.107 0.000 1.003 3 V HN 0.887 nan 8.190 nan 0.000 0.451 4 G N 2.918 111.560 108.800 -0.264 0.000 2.513 4 G HA2 0.743 4.704 3.960 0.001 0.000 0.317 4 G HA3 0.743 4.704 3.960 0.001 0.000 0.317 4 G C -1.146 173.618 174.900 -0.227 0.000 1.277 4 G CA -0.568 44.373 45.100 -0.265 0.000 0.955 4 G HN 0.576 nan 8.290 nan 0.000 0.484 5 I N 1.590 122.196 120.570 0.060 0.000 2.354 5 I HA 0.244 4.414 4.170 0.001 0.000 0.292 5 I C -0.609 175.666 176.117 0.262 0.000 0.989 5 I CA -0.901 60.479 61.300 0.133 0.000 1.188 5 I CB 2.136 40.284 38.000 0.247 0.000 1.342 5 I HN 0.332 nan 8.210 nan 0.000 0.457 6 N N 4.693 123.536 118.700 0.238 0.000 2.511 6 N HA 0.586 5.326 4.740 0.001 0.000 0.249 6 N C -0.418 175.261 175.510 0.281 0.000 0.971 6 N CA 0.001 53.261 53.050 0.350 0.000 0.938 6 N CB 1.274 40.034 38.487 0.456 0.000 1.131 6 N HN 0.859 nan 8.380 nan 0.000 0.505 7 G N 2.880 111.841 108.800 0.267 0.000 3.035 7 G HA2 -0.179 3.781 3.960 0.001 0.000 0.674 7 G HA3 -0.179 3.781 3.960 0.001 0.000 0.674 7 G C -0.764 174.290 174.900 0.257 0.000 1.159 7 G CA -0.820 44.413 45.100 0.223 0.000 1.098 7 G HN 0.470 nan 8.290 nan 0.000 0.473 8 F N 3.583 123.558 119.950 0.042 0.000 2.871 8 F HA 0.514 5.042 4.527 0.001 0.000 0.317 8 F C 1.226 177.011 175.800 -0.025 0.000 1.193 8 F CA -0.083 57.914 58.000 -0.004 0.000 1.311 8 F CB -0.124 38.845 39.000 -0.052 0.000 1.380 8 F HN 0.613 nan 8.300 nan 0.000 0.557 9 G N 0.808 109.592 108.800 -0.026 0.000 2.574 9 G HA2 0.141 4.101 3.960 0.001 0.000 0.248 9 G HA3 0.141 4.101 3.960 0.001 0.000 0.248 9 G C 1.096 175.905 174.900 -0.150 0.000 1.422 9 G CA -0.407 44.646 45.100 -0.078 0.000 1.051 9 G HN 0.120 nan 8.290 nan 0.000 0.560 10 R N -0.765 119.689 120.500 -0.076 0.000 2.097 10 R HA -0.107 4.234 4.340 0.001 0.000 0.236 10 R C 2.457 178.730 176.300 -0.046 0.000 1.135 10 R CA 1.050 57.118 56.100 -0.054 0.000 0.934 10 R CB -1.052 29.253 30.300 0.009 0.000 0.846 10 R HN 0.420 nan 8.270 nan 0.000 0.431 11 I N 0.112 120.688 120.570 0.010 0.000 2.179 11 I HA -0.136 4.035 4.170 0.001 0.000 0.242 11 I C 2.462 178.600 176.117 0.035 0.000 1.088 11 I CA 1.655 62.994 61.300 0.065 0.000 1.357 11 I CB -1.849 36.231 38.000 0.133 0.000 1.051 11 I HN 0.258 nan 8.210 nan 0.000 0.409 12 G N 0.303 109.110 108.800 0.011 0.000 2.442 12 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 12 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 12 G C 1.987 176.847 174.900 -0.067 0.000 1.141 12 G CA 0.602 45.728 45.100 0.044 0.000 0.763 12 G HN 0.276 nan 8.290 nan 0.000 0.554 13 R N -0.524 119.755 120.500 -0.367 0.000 2.073 13 R HA 0.084 4.424 4.340 0.001 0.000 0.229 13 R C 2.485 178.698 176.300 -0.144 0.000 1.120 13 R CA 0.779 56.552 56.100 -0.545 0.000 0.967 13 R CB -0.174 29.709 30.300 -0.696 0.000 0.862 13 R HN 0.260 nan 8.270 nan 0.000 0.436 14 I N 0.131 120.632 120.570 -0.116 0.000 2.439 14 I HA -0.161 4.009 4.170 0.001 0.000 0.251 14 I C 2.100 178.217 176.117 -0.000 0.000 1.139 14 I CA 1.050 62.290 61.300 -0.100 0.000 1.438 14 I CB -0.766 37.138 38.000 -0.161 0.000 1.085 14 I HN -0.003 nan 8.210 nan 0.000 0.427 15 V N 0.703 120.643 119.914 0.044 0.000 2.407 15 V HA -0.292 3.829 4.120 0.001 0.000 0.248 15 V C 2.373 178.519 176.094 0.086 0.000 1.055 15 V CA 1.700 64.035 62.300 0.058 0.000 1.049 15 V CB -0.713 31.155 31.823 0.075 0.000 0.662 15 V HN 0.268 nan 8.190 nan 0.000 0.455 16 F N 1.325 121.293 119.950 0.029 0.000 2.084 16 F HA -0.147 4.381 4.527 0.001 0.000 0.296 16 F C 2.669 178.516 175.800 0.080 0.000 1.111 16 F CA 1.659 59.707 58.000 0.080 0.000 1.224 16 F CB -0.262 38.844 39.000 0.176 0.000 0.991 16 F HN -0.014 nan 8.300 nan 0.000 0.471 17 R N 0.630 121.310 120.500 0.299 0.000 2.083 17 R HA -0.147 4.193 4.340 0.001 0.000 0.237 17 R C 2.390 178.746 176.300 0.093 0.000 1.137 17 R CA 1.371 57.641 56.100 0.283 0.000 0.951 17 R CB -1.559 28.872 30.300 0.218 0.000 0.851 17 R HN 0.418 nan 8.270 nan 0.000 0.434 18 A N 1.752 124.589 122.820 0.028 0.000 1.902 18 A HA -0.072 4.248 4.320 0.001 0.000 0.217 18 A C 2.475 180.034 177.584 -0.042 0.000 1.181 18 A CA 1.758 53.790 52.037 -0.007 0.000 0.623 18 A CB -0.581 18.413 19.000 -0.009 0.000 0.818 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 A N -1.104 121.663 122.820 -0.089 0.000 2.019 19 A HA -0.170 4.151 4.320 0.001 0.000 0.219 19 A C 1.981 179.479 177.584 -0.145 0.000 1.164 19 A CA 1.578 53.535 52.037 -0.134 0.000 0.644 19 A CB -0.420 18.460 19.000 -0.199 0.000 0.805 19 A HN 0.498 nan 8.150 nan 0.000 0.449 20 Q N 0.127 119.839 119.800 -0.148 0.000 2.291 20 Q HA -0.111 4.229 4.340 0.001 0.000 0.206 20 Q C 1.080 177.049 176.000 -0.051 0.000 0.976 20 Q CA 1.324 57.074 55.803 -0.088 0.000 0.875 20 Q CB -0.262 28.488 28.738 0.021 0.000 0.927 20 Q HN 0.719 nan 8.270 nan 0.000 0.450 21 K N 0.396 120.770 120.400 -0.043 0.000 2.410 21 K HA 0.169 4.489 4.320 0.001 0.000 0.200 21 K C 0.100 176.680 176.600 -0.034 0.000 1.023 21 K CA -0.026 56.240 56.287 -0.033 0.000 1.149 21 K CB 0.664 33.150 32.500 -0.024 0.000 0.859 21 K HN -0.026 nan 8.250 nan 0.000 0.514 22 R N 0.681 121.155 120.500 -0.044 0.000 2.393 22 R HA 0.114 4.454 4.340 0.001 0.000 0.315 22 R C 0.784 177.059 176.300 -0.042 0.000 0.952 22 R CA -0.158 55.918 56.100 -0.040 0.000 0.842 22 R CB 1.568 31.841 30.300 -0.044 0.000 1.163 22 R HN 0.065 nan 8.270 nan 0.000 0.450 23 S N 0.723 116.404 115.700 -0.032 0.000 2.461 23 S HA -0.132 4.338 4.470 0.001 0.000 0.228 23 S C 1.160 175.742 174.600 -0.030 0.000 1.005 23 S CA 1.028 59.211 58.200 -0.028 0.000 0.942 23 S CB -0.002 63.185 63.200 -0.021 0.000 0.776 23 S HN 0.717 nan 8.310 nan 0.000 0.514 24 D N 0.996 121.378 120.400 -0.031 0.000 2.305 24 D HA 0.137 4.777 4.640 0.001 0.000 0.206 24 D C 0.585 176.860 176.300 -0.042 0.000 0.974 24 D CA 0.040 54.021 54.000 -0.032 0.000 0.871 24 D CB -0.152 40.632 40.800 -0.027 0.000 0.947 24 D HN 0.435 nan 8.370 nan 0.000 0.516 25 I N 0.363 120.903 120.570 -0.050 0.000 2.493 25 I HA 0.338 4.508 4.170 0.001 0.000 0.298 25 I C -0.405 175.670 176.117 -0.071 0.000 0.998 25 I CA -0.860 60.403 61.300 -0.062 0.000 1.137 25 I CB 2.200 40.160 38.000 -0.068 0.000 1.310 25 I HN -0.133 nan 8.210 nan 0.000 0.445 26 E N 6.357 126.515 120.200 -0.071 0.000 2.281 26 E HA 0.323 4.673 4.350 0.001 0.000 0.266 26 E C -1.438 175.122 176.600 -0.066 0.000 0.893 26 E CA -0.676 55.681 56.400 -0.072 0.000 0.798 26 E CB 1.507 31.180 29.700 -0.046 0.000 1.245 26 E HN 0.358 nan 8.360 nan 0.000 0.410 27 I N 5.777 126.292 120.570 -0.090 0.000 2.416 27 I HA 0.044 4.214 4.170 0.001 0.000 0.288 27 I C 1.243 177.381 176.117 0.036 0.000 1.051 27 I CA 0.026 61.311 61.300 -0.025 0.000 1.375 27 I CB 0.874 38.859 38.000 -0.024 0.000 1.407 27 I HN 0.556 nan 8.210 nan 0.000 0.516 28 V N 2.858 122.805 119.914 0.054 0.000 3.556 28 V HA 0.705 4.825 4.120 0.001 0.000 0.287 28 V C 0.465 176.606 176.094 0.078 0.000 1.422 28 V CA 0.178 62.513 62.300 0.058 0.000 1.038 28 V CB 0.386 32.233 31.823 0.039 0.000 0.850 28 V HN 0.746 nan 8.190 nan 0.000 0.437 29 A N 0.207 123.104 122.820 0.127 0.000 2.589 29 A HA 0.870 5.191 4.320 0.001 0.000 0.296 29 A C -1.365 176.334 177.584 0.191 0.000 1.062 29 A CA -0.499 51.630 52.037 0.154 0.000 0.686 29 A CB 1.704 20.866 19.000 0.270 0.000 1.282 29 A HN 0.290 nan 8.150 nan 0.000 0.404 30 I N 1.049 121.674 120.570 0.092 0.000 2.647 30 I HA 0.457 4.628 4.170 0.001 0.000 0.295 30 I C -0.619 175.530 176.117 0.054 0.000 1.078 30 I CA -0.674 60.652 61.300 0.042 0.000 1.048 30 I CB 2.677 40.506 38.000 -0.286 0.000 1.239 30 I HN 0.741 nan 8.210 nan 0.000 0.421 31 N N 3.342 122.124 118.700 0.137 0.000 2.352 31 N HA 0.526 5.267 4.740 0.001 0.000 0.291 31 N C -1.865 173.725 175.510 0.133 0.000 1.040 31 N CA -0.332 52.781 53.050 0.105 0.000 0.864 31 N CB 1.687 40.246 38.487 0.120 0.000 1.440 31 N HN 0.589 nan 8.380 nan 0.000 0.483 32 D N 2.061 122.516 120.400 0.091 0.000 2.671 32 D HA 0.244 4.885 4.640 0.001 0.000 0.273 32 D C -0.729 175.625 176.300 0.089 0.000 1.264 32 D CA -0.412 53.657 54.000 0.115 0.000 0.788 32 D CB 1.295 42.173 40.800 0.130 0.000 1.324 32 D HN 0.455 nan 8.370 nan 0.000 0.424 33 L N 1.621 122.902 121.223 0.098 0.000 2.888 33 L HA 0.345 4.686 4.340 0.001 0.000 0.237 33 L C 0.114 177.043 176.870 0.098 0.000 1.288 33 L CA 0.113 55.005 54.840 0.087 0.000 1.110 33 L CB -0.521 41.590 42.059 0.086 0.000 1.441 33 L HN 0.045 nan 8.230 nan 0.000 0.474 37 A N 1.399 124.246 122.820 0.044 0.000 1.927 37 A HA -0.280 4.041 4.320 0.001 0.000 0.220 37 A C 1.540 179.161 177.584 0.061 0.000 1.185 37 A CA 2.233 54.282 52.037 0.020 0.000 0.639 37 A CB -0.601 18.400 19.000 0.002 0.000 0.820 37 A HN 0.670 nan 8.150 nan 0.000 0.451 38 D N -1.727 118.727 120.400 0.089 0.000 2.104 38 D HA -0.179 4.461 4.640 0.001 0.000 0.194 38 D C 1.766 178.211 176.300 0.240 0.000 0.994 38 D CA 1.725 55.800 54.000 0.125 0.000 0.830 38 D CB -0.358 40.494 40.800 0.087 0.000 0.959 38 D HN 0.570 nan 8.370 nan 0.000 0.452 39 Y N 1.199 121.551 120.300 0.088 0.000 2.200 39 Y HA -0.050 4.500 4.550 0.001 0.000 0.290 39 Y C 2.407 178.433 175.900 0.211 0.000 1.137 39 Y CA 0.830 59.019 58.100 0.149 0.000 1.163 39 Y CB -0.506 38.018 38.460 0.108 0.000 0.988 39 Y HN -0.115 nan 8.280 nan 0.000 0.518 40 M N -0.727 118.961 119.600 0.148 0.000 2.117 40 M HA -0.201 4.279 4.480 0.001 0.000 0.262 40 M C 2.417 178.779 176.300 0.103 0.000 1.065 40 M CA 1.756 57.106 55.300 0.085 0.000 1.114 40 M CB -0.457 32.124 32.600 -0.031 0.000 1.361 40 M HN 0.297 nan 8.290 nan 0.000 0.408 41 A N -0.506 122.360 122.820 0.077 0.000 1.902 41 A HA -0.226 4.094 4.320 0.001 0.000 0.217 41 A C 1.987 179.626 177.584 0.092 0.000 1.181 41 A CA 1.516 53.575 52.037 0.037 0.000 0.623 41 A CB -1.064 17.968 19.000 0.053 0.000 0.818 41 A HN 0.608 nan 8.150 nan 0.000 0.443 42 Y N 0.197 120.560 120.300 0.105 0.000 2.145 42 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 42 Y C 2.251 178.242 175.900 0.152 0.000 1.145 42 Y CA 2.162 60.375 58.100 0.188 0.000 1.148 42 Y CB -0.376 38.269 38.460 0.309 0.000 0.981 42 Y HN 0.265 nan 8.280 nan 0.000 0.507 43 M N -0.765 118.797 119.600 -0.063 0.000 2.279 43 M HA -0.127 4.353 4.480 0.001 0.000 0.264 43 M C 1.994 178.167 176.300 -0.212 0.000 1.062 43 M CA 1.344 56.513 55.300 -0.218 0.000 1.099 43 M CB -0.272 32.200 32.600 -0.212 0.000 1.394 43 M HN 0.447 nan 8.290 nan 0.000 0.426 44 L N 0.335 121.465 121.223 -0.155 0.000 2.095 44 L HA -0.065 4.275 4.340 0.001 0.000 0.204 44 L C 2.236 178.983 176.870 -0.205 0.000 1.080 44 L CA 1.846 56.550 54.840 -0.227 0.000 0.759 44 L CB -0.554 41.342 42.059 -0.271 0.000 0.914 44 L HN 0.100 nan 8.230 nan 0.000 0.439 45 K N -1.433 118.834 120.400 -0.221 0.000 2.026 45 K HA -0.144 4.176 4.320 0.001 0.000 0.208 45 K C -0.405 175.944 176.600 -0.419 0.000 1.048 45 K CA 1.186 57.289 56.287 -0.307 0.000 0.929 45 K CB -0.046 32.177 32.500 -0.461 0.000 0.713 45 K HN 0.249 nan 8.250 nan 0.000 0.439 46 Y N -0.179 120.023 120.300 -0.163 0.000 2.393 46 Y HA 0.334 4.884 4.550 0.001 0.000 0.341 46 Y C -1.083 174.729 175.900 -0.146 0.000 0.988 46 Y CA -1.377 56.631 58.100 -0.153 0.000 1.078 46 Y CB 1.894 40.205 38.460 -0.249 0.000 1.203 46 Y HN -0.030 nan 8.280 nan 0.000 0.453 47 D N -0.275 120.195 120.400 0.117 0.000 2.936 47 D HA 0.353 4.993 4.640 0.001 0.000 0.238 47 D C -0.081 176.261 176.300 0.069 0.000 1.248 47 D CA -0.248 53.798 54.000 0.077 0.000 0.903 47 D CB 1.617 42.490 40.800 0.122 0.000 1.544 47 D HN 0.412 nan 8.370 nan 0.000 0.543 48 S N 1.136 116.857 115.700 0.035 0.000 2.419 48 S HA -0.096 4.374 4.470 0.001 0.000 0.233 48 S C 1.520 176.102 174.600 -0.029 0.000 1.016 48 S CA 1.161 59.367 58.200 0.011 0.000 0.974 48 S CB 0.050 63.254 63.200 0.006 0.000 0.786 48 S HN 0.626 nan 8.310 nan 0.000 0.492 49 T N 0.237 114.747 114.554 -0.074 0.000 3.021 49 T HA 0.091 4.442 4.350 0.001 0.000 0.245 49 T C 1.210 175.724 174.700 -0.310 0.000 1.028 49 T CA 0.481 62.447 62.100 -0.225 0.000 1.139 49 T CB -0.120 68.531 68.868 -0.362 0.000 0.884 49 T HN 0.445 nan 8.240 nan 0.000 0.457 50 H N 0.632 119.715 119.070 0.022 0.000 2.551 50 H HA 0.419 4.975 4.556 0.001 0.000 0.271 50 H C 1.545 176.895 175.328 0.036 0.000 0.984 50 H CA 0.586 56.651 56.048 0.029 0.000 1.164 50 H CB 0.076 29.861 29.762 0.039 0.000 1.437 50 H HN 0.508 nan 8.280 nan 0.000 0.550 51 G N 1.625 110.493 108.800 0.112 0.000 2.725 51 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 51 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 51 G C -0.390 174.583 174.900 0.123 0.000 1.357 51 G CA -0.716 44.444 45.100 0.100 0.000 0.866 51 G HN 0.334 nan 8.290 nan 0.000 0.548 52 R N -0.957 119.606 120.500 0.105 0.000 2.641 52 R HA 0.405 4.745 4.340 0.001 0.000 0.269 52 R C 0.414 176.765 176.300 0.085 0.000 1.074 52 R CA -0.343 55.803 56.100 0.078 0.000 1.133 52 R CB 0.409 30.742 30.300 0.054 0.000 1.029 52 R HN 0.477 nan 8.270 nan 0.000 0.488 53 F N 1.985 121.895 119.950 -0.067 0.000 2.538 53 F HA -0.057 4.471 4.527 0.001 0.000 0.371 53 F C 0.536 176.330 175.800 -0.011 0.000 1.087 53 F CA -0.449 57.536 58.000 -0.026 0.000 1.250 53 F CB 0.376 39.356 39.000 -0.033 0.000 1.110 53 F HN 0.399 nan 8.300 nan 0.000 0.570 54 D N 4.537 124.477 120.400 -0.766 0.000 2.551 54 D HA 0.460 5.101 4.640 0.001 0.000 0.223 54 D C 0.143 175.935 176.300 -0.847 0.000 1.144 54 D CA 0.821 54.461 54.000 -0.601 0.000 1.025 54 D CB -0.432 40.146 40.800 -0.370 0.000 1.085 54 D HN 0.861 nan 8.370 nan 0.000 0.506 55 G N 0.655 109.101 108.800 -0.589 0.000 2.343 55 G HA2 0.280 4.240 3.960 0.001 0.000 0.289 55 G HA3 0.280 4.240 3.960 0.001 0.000 0.289 55 G C -0.857 174.088 174.900 0.075 0.000 1.295 55 G CA -0.319 44.621 45.100 -0.268 0.000 0.869 55 G HN 0.318 nan 8.290 nan 0.000 0.522 56 T N -2.066 112.602 114.554 0.191 0.000 2.829 56 T HA 0.697 5.047 4.350 0.001 0.000 0.282 56 T C -0.531 174.317 174.700 0.246 0.000 0.990 56 T CA -0.468 61.746 62.100 0.190 0.000 1.028 56 T CB 1.801 70.735 68.868 0.110 0.000 0.951 56 T HN 1.906 nan 8.240 nan 0.000 0.460 57 V N 2.043 122.058 119.914 0.168 0.000 2.525 57 V HA 0.701 4.822 4.120 0.001 0.000 0.299 57 V C -0.958 175.169 176.094 0.056 0.000 1.034 57 V CA -0.500 61.850 62.300 0.084 0.000 0.863 57 V CB 1.285 33.101 31.823 -0.013 0.000 0.999 57 V HN 1.140 nan 8.190 nan 0.000 0.423 58 E N 4.063 124.292 120.200 0.048 0.000 2.393 58 E HA 0.737 5.088 4.350 0.001 0.000 0.273 58 E C -1.950 174.671 176.600 0.035 0.000 0.918 58 E CA -0.780 55.647 56.400 0.045 0.000 0.773 58 E CB 2.720 32.450 29.700 0.051 0.000 1.275 58 E HN 0.571 nan 8.360 nan 0.000 0.451 59 V N 3.152 123.086 119.914 0.033 0.000 2.384 59 V HA 0.433 4.553 4.120 0.001 0.000 0.287 59 V C -0.507 175.599 176.094 0.021 0.000 1.020 59 V CA -0.568 61.748 62.300 0.026 0.000 0.850 59 V CB 1.417 33.253 31.823 0.022 0.000 0.987 59 V HN 0.560 nan 8.190 nan 0.000 0.436 60 K N 3.699 124.112 120.400 0.022 0.000 2.541 60 K HA 0.374 4.694 4.320 0.001 0.000 0.250 60 K C -0.687 175.902 176.600 -0.018 0.000 0.950 60 K CA -0.475 55.819 56.287 0.013 0.000 0.805 60 K CB 1.409 33.929 32.500 0.033 0.000 1.166 60 K HN 0.648 nan 8.250 nan 0.000 0.430 61 D N 3.423 123.787 120.400 -0.060 0.000 2.772 61 D HA -0.179 4.461 4.640 0.001 0.000 0.233 61 D C 0.614 176.720 176.300 -0.324 0.000 1.143 61 D CA 1.833 55.748 54.000 -0.141 0.000 0.700 61 D CB -1.179 39.561 40.800 -0.100 0.000 1.076 61 D HN 1.152 nan 8.370 nan 0.000 0.430 62 G N -0.397 108.275 108.800 -0.214 0.000 2.166 62 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 62 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 62 G C 0.099 174.863 174.900 -0.227 0.000 0.986 62 G CA 0.784 45.745 45.100 -0.231 0.000 0.683 62 G HN 0.643 nan 8.290 nan 0.000 0.527 63 H N -0.976 118.081 119.070 -0.021 0.000 2.679 63 H HA 0.606 5.162 4.556 0.001 0.000 0.367 63 H C 0.643 175.949 175.328 -0.037 0.000 1.162 63 H CA -1.015 55.014 56.048 -0.032 0.000 1.181 63 H CB 1.257 31.008 29.762 -0.019 0.000 1.693 63 H HN 0.140 nan 8.280 nan 0.000 0.538 64 L N 2.465 123.733 121.223 0.075 0.000 2.395 64 L HA 0.320 4.661 4.340 0.001 0.000 0.269 64 L C 0.276 177.166 176.870 0.034 0.000 1.133 64 L CA -0.166 54.673 54.840 -0.001 0.000 0.812 64 L CB 0.671 42.660 42.059 -0.117 0.000 1.125 64 L HN 0.395 nan 8.230 nan 0.000 0.452 65 I N 3.422 124.015 120.570 0.038 0.000 2.563 65 I HA 0.223 4.393 4.170 0.001 0.000 0.276 65 I C -0.777 175.389 176.117 0.082 0.000 1.074 65 I CA -0.388 60.950 61.300 0.063 0.000 1.124 65 I CB 1.689 39.725 38.000 0.062 0.000 1.225 65 I HN 0.202 nan 8.210 nan 0.000 0.482 66 V N 5.994 125.979 119.914 0.118 0.000 2.370 66 V HA 0.295 4.416 4.120 0.001 0.000 0.279 66 V C 0.595 176.814 176.094 0.209 0.000 1.029 66 V CA -0.534 61.883 62.300 0.195 0.000 0.870 66 V CB 1.104 33.102 31.823 0.291 0.000 0.984 66 V HN 0.807 nan 8.190 nan 0.000 0.451 67 N N 4.363 123.192 118.700 0.214 0.000 2.727 67 N HA -0.232 4.508 4.740 0.001 0.000 0.249 67 N C 1.230 176.800 175.510 0.100 0.000 1.048 67 N CA 1.468 54.609 53.050 0.152 0.000 0.714 67 N CB -1.098 37.483 38.487 0.157 0.000 0.959 67 N HN 1.442 nan 8.380 nan 0.000 0.544 68 G N -1.401 107.453 108.800 0.090 0.000 2.284 68 G HA2 -0.371 3.590 3.960 0.001 0.000 0.247 68 G HA3 -0.371 3.590 3.960 0.001 0.000 0.247 68 G C 0.087 175.024 174.900 0.062 0.000 1.012 68 G CA 0.829 45.969 45.100 0.066 0.000 0.618 68 G HN 0.511 nan 8.290 nan 0.000 0.521 69 K N 1.064 121.508 120.400 0.074 0.000 2.205 69 K HA 0.421 4.742 4.320 0.001 0.000 0.279 69 K C 0.299 176.939 176.600 0.067 0.000 1.027 69 K CA -0.463 55.862 56.287 0.064 0.000 0.932 69 K CB 1.391 33.929 32.500 0.064 0.000 1.032 69 K HN 0.229 nan 8.250 nan 0.000 0.466 70 K N 3.848 124.276 120.400 0.047 0.000 2.249 70 K HA 0.247 4.567 4.320 0.001 0.000 0.280 70 K C -0.808 175.802 176.600 0.017 0.000 1.033 70 K CA -0.274 56.035 56.287 0.037 0.000 0.946 70 K CB 0.519 33.036 32.500 0.029 0.000 1.005 70 K HN 0.509 nan 8.250 nan 0.000 0.469 71 I N 4.654 125.226 120.570 0.003 0.000 2.418 71 I HA 0.239 4.409 4.170 0.001 0.000 0.287 71 I C 0.097 176.136 176.117 -0.129 0.000 1.008 71 I CA -0.909 60.378 61.300 -0.020 0.000 1.104 71 I CB 1.663 39.683 38.000 0.034 0.000 1.264 71 I HN 0.529 nan 8.210 nan 0.000 0.438 72 R N 6.262 126.640 120.500 -0.203 0.000 2.404 72 R HA 0.292 4.632 4.340 0.001 0.000 0.315 72 R C -1.313 174.870 176.300 -0.195 0.000 1.032 72 R CA -0.050 55.803 56.100 -0.413 0.000 0.992 72 R CB 0.614 30.731 30.300 -0.305 0.000 0.959 72 R HN 0.411 nan 8.270 nan 0.000 0.428 73 V N 5.006 124.871 119.914 -0.082 0.000 2.427 73 V HA 0.364 4.484 4.120 0.001 0.000 0.286 73 V C 0.372 176.510 176.094 0.073 0.000 1.034 73 V CA -0.508 61.813 62.300 0.036 0.000 0.893 73 V CB 1.678 33.553 31.823 0.087 0.000 0.982 73 V HN 0.972 nan 8.190 nan 0.000 0.452 74 T N 1.101 115.657 114.554 0.004 0.000 2.887 74 T HA 0.816 5.166 4.350 0.001 0.000 0.292 74 T C -0.257 174.441 174.700 -0.003 0.000 1.087 74 T CA -0.404 61.690 62.100 -0.010 0.000 1.009 74 T CB 2.274 71.087 68.868 -0.091 0.000 1.203 74 T HN 0.917 nan 8.240 nan 0.000 0.518 75 A N 0.965 123.783 122.820 -0.003 0.000 3.253 75 A HA 0.546 4.866 4.320 0.001 0.000 0.290 75 A C -0.141 177.451 177.584 0.012 0.000 0.950 75 A CA -0.558 51.490 52.037 0.018 0.000 0.986 75 A CB 0.054 19.069 19.000 0.025 0.000 1.104 75 A HN 0.601 nan 8.150 nan 0.000 0.481 76 E N 0.361 120.559 120.200 -0.003 0.000 2.167 76 E HA 0.231 4.582 4.350 0.001 0.000 0.284 76 E C 0.793 177.418 176.600 0.042 0.000 1.016 76 E CA -0.343 56.051 56.400 -0.010 0.000 0.817 76 E CB 1.566 31.221 29.700 -0.074 0.000 1.080 76 E HN 0.524 nan 8.360 nan 0.000 0.397 77 R N 1.848 122.379 120.500 0.051 0.000 2.236 77 R HA -0.055 4.285 4.340 0.001 0.000 0.208 77 R C -0.009 176.356 176.300 0.108 0.000 1.036 77 R CA 0.635 56.796 56.100 0.102 0.000 1.001 77 R CB 0.346 30.695 30.300 0.082 0.000 0.896 77 R HN 0.231 nan 8.270 nan 0.000 0.464 78 D N -0.817 119.592 120.400 0.015 0.000 2.381 78 D HA 0.197 4.837 4.640 0.001 0.000 0.235 78 D C -2.031 174.177 176.300 -0.153 0.000 1.068 78 D CA -2.736 51.223 54.000 -0.069 0.000 0.832 78 D CB 1.933 42.695 40.800 -0.064 0.000 1.101 78 D HN -0.160 nan 8.370 nan 0.000 0.515 79 P HA -0.125 nan 4.420 nan 0.000 0.217 79 P C 0.978 178.117 177.300 -0.269 0.000 1.148 79 P CA 1.315 64.201 63.100 -0.356 0.000 0.828 79 P CB 0.247 31.440 31.700 -0.846 0.000 0.783 80 A N -0.419 122.255 122.820 -0.243 0.000 2.019 80 A HA -0.181 4.139 4.320 0.001 0.000 0.219 80 A C 1.818 179.322 177.584 -0.133 0.000 1.164 80 A CA 1.564 53.508 52.037 -0.156 0.000 0.644 80 A CB -1.097 17.827 19.000 -0.127 0.000 0.805 80 A HN 0.171 nan 8.150 nan 0.000 0.449 81 N N -0.273 118.337 118.700 -0.150 0.000 2.322 81 N HA 0.141 4.882 4.740 0.001 0.000 0.194 81 N C 1.106 176.485 175.510 -0.217 0.000 1.126 81 N CA 0.170 53.135 53.050 -0.143 0.000 0.845 81 N CB 0.028 38.450 38.487 -0.108 0.000 0.976 81 N HN 0.486 nan 8.380 nan 0.000 0.475 82 L N 0.774 121.797 121.223 -0.333 0.000 2.275 82 L HA -0.024 4.316 4.340 0.001 0.000 0.215 82 L C 0.427 176.921 176.870 -0.627 0.000 1.119 82 L CA 0.549 55.014 54.840 -0.626 0.000 0.790 82 L CB -0.364 41.039 42.059 -1.094 0.000 0.919 82 L HN 0.093 nan 8.230 nan 0.000 0.443 83 K N -1.555 118.631 120.400 -0.357 0.000 3.077 83 K HA -0.254 4.066 4.320 0.001 0.000 0.264 83 K C 0.451 176.988 176.600 -0.105 0.000 1.008 83 K CA 0.650 56.830 56.287 -0.178 0.000 0.740 83 K CB -1.995 30.423 32.500 -0.136 0.000 1.273 83 K HN 0.387 nan 8.250 nan 0.000 0.477 84 W N 1.004 122.317 121.300 0.021 0.000 2.325 84 W HA -0.255 4.405 4.660 0.001 0.000 0.299 84 W C 1.979 178.501 176.519 0.006 0.000 1.215 84 W CA 1.478 58.834 57.345 0.019 0.000 1.244 84 W CB -0.373 29.108 29.460 0.034 0.000 1.140 84 W HN 0.570 nan 8.180 nan 0.000 0.523 85 D N -0.131 120.403 120.400 0.224 0.000 2.182 85 D HA -0.266 4.375 4.640 0.001 0.000 0.201 85 D C 1.602 177.952 176.300 0.083 0.000 0.986 85 D CA 1.666 55.743 54.000 0.128 0.000 0.847 85 D CB -0.787 40.065 40.800 0.088 0.000 0.942 85 D HN 0.215 nan 8.370 nan 0.000 0.467 86 E N -0.462 119.774 120.200 0.060 0.000 2.160 86 E HA -0.148 4.203 4.350 0.001 0.000 0.195 86 E C 1.596 178.217 176.600 0.036 0.000 0.991 86 E CA 0.743 57.161 56.400 0.030 0.000 0.810 86 E CB 0.106 29.806 29.700 0.001 0.000 0.742 86 E HN 0.274 nan 8.360 nan 0.000 0.466 87 V N -1.018 118.935 119.914 0.066 0.000 3.578 87 V HA 0.283 4.403 4.120 0.001 0.000 0.290 87 V C 0.692 176.828 176.094 0.070 0.000 1.376 87 V CA 0.817 63.154 62.300 0.061 0.000 1.083 87 V CB 0.329 32.195 31.823 0.072 0.000 0.911 87 V HN 0.429 nan 8.190 nan 0.000 0.433 88 G N 0.974 109.821 108.800 0.078 0.000 2.225 88 G HA2 -0.193 3.767 3.960 0.001 0.000 0.264 88 G HA3 -0.193 3.767 3.960 0.001 0.000 0.264 88 G C 0.060 174.991 174.900 0.051 0.000 1.060 88 G CA 0.310 45.444 45.100 0.057 0.000 0.833 88 G HN 0.624 nan 8.290 nan 0.000 0.498 89 V N 0.646 120.613 119.914 0.088 0.000 2.521 89 V HA 0.188 4.309 4.120 0.001 0.000 0.286 89 V C 1.258 177.324 176.094 -0.046 0.000 1.034 89 V CA 0.430 62.738 62.300 0.014 0.000 1.045 89 V CB 1.280 33.109 31.823 0.009 0.000 0.974 89 V HN 0.390 nan 8.190 nan 0.000 0.480 90 D N 3.081 123.430 120.400 -0.084 0.000 2.214 90 D HA 0.079 4.720 4.640 0.001 0.000 0.217 90 D C 0.314 176.528 176.300 -0.143 0.000 0.973 90 D CA 1.101 55.048 54.000 -0.088 0.000 0.880 90 D CB 0.479 41.234 40.800 -0.074 0.000 1.031 90 D HN 0.376 nan 8.370 nan 0.000 0.468 91 V N 1.391 121.193 119.914 -0.186 0.000 2.680 91 V HA 0.365 4.486 4.120 0.001 0.000 0.309 91 V C -0.052 175.832 176.094 -0.350 0.000 1.052 91 V CA -0.821 61.341 62.300 -0.229 0.000 0.908 91 V CB 2.724 34.440 31.823 -0.178 0.000 1.001 91 V HN -0.196 nan 8.190 nan 0.000 0.431 92 V N 3.095 122.749 119.914 -0.433 0.000 2.417 92 V HA 0.649 4.769 4.120 0.001 0.000 0.291 92 V C 0.476 176.346 176.094 -0.373 0.000 1.024 92 V CA -0.548 61.388 62.300 -0.607 0.000 0.861 92 V CB 1.666 32.912 31.823 -0.963 0.000 0.985 92 V HN 1.011 nan 8.190 nan 0.000 0.436 93 A N 3.775 126.435 122.820 -0.266 0.000 2.343 93 A HA 0.520 4.840 4.320 0.001 0.000 0.305 93 A C 0.165 177.702 177.584 -0.079 0.000 1.308 93 A CA -0.256 51.709 52.037 -0.120 0.000 0.949 93 A CB 0.022 18.994 19.000 -0.047 0.000 1.148 93 A HN 0.823 nan 8.150 nan 0.000 0.545 94 E N 2.758 122.927 120.200 -0.052 0.000 1.996 94 E HA 0.491 4.841 4.350 0.001 0.000 0.280 94 E C 0.334 177.010 176.600 0.127 0.000 1.092 94 E CA 0.402 56.837 56.400 0.057 0.000 0.862 94 E CB 0.473 30.238 29.700 0.109 0.000 1.066 94 E HN 0.529 nan 8.360 nan 0.000 0.396 95 A N 3.442 126.350 122.820 0.147 0.000 2.606 95 A HA 0.109 4.429 4.320 0.001 0.000 0.290 95 A C 1.371 179.027 177.584 0.120 0.000 1.174 95 A CA 0.284 52.403 52.037 0.136 0.000 0.958 95 A CB -0.242 18.837 19.000 0.131 0.000 1.194 95 A HN 0.607 nan 8.150 nan 0.000 0.526 96 T N -4.330 110.299 114.554 0.125 0.000 3.014 96 T HA 0.310 4.660 4.350 0.001 0.000 0.263 96 T C 1.636 176.323 174.700 -0.021 0.000 1.078 96 T CA 1.334 63.468 62.100 0.057 0.000 1.135 96 T CB -0.165 68.722 68.868 0.032 0.000 0.895 96 T HN 1.645 nan 8.240 nan 0.000 0.480 97 G N 0.654 109.444 108.800 -0.016 0.000 2.159 97 G HA2 -0.198 3.763 3.960 0.001 0.000 0.256 97 G HA3 -0.198 3.763 3.960 0.001 0.000 0.256 97 G C 0.488 175.312 174.900 -0.127 0.000 0.977 97 G CA 0.384 45.462 45.100 -0.037 0.000 0.652 97 G HN 0.493 nan 8.290 nan 0.000 0.531 98 L N -1.048 119.989 121.223 -0.310 0.000 2.470 98 L HA 0.514 4.854 4.340 0.001 0.000 0.219 98 L C 0.806 177.319 176.870 -0.595 0.000 1.071 98 L CA 0.746 55.245 54.840 -0.569 0.000 0.850 98 L CB -0.061 41.421 42.059 -0.961 0.000 1.040 98 L HN 0.188 nan 8.230 nan 0.000 0.475 99 F N -0.229 119.782 119.950 0.101 0.000 2.434 99 F HA 0.341 4.868 4.527 0.001 0.000 0.316 99 F C 0.420 176.284 175.800 0.106 0.000 1.222 99 F CA -0.690 57.373 58.000 0.104 0.000 1.207 99 F CB 0.021 39.104 39.000 0.138 0.000 1.466 99 F HN -0.234 nan 8.300 nan 0.000 0.545 100 L N 0.935 122.259 121.223 0.169 0.000 2.928 100 L HA 0.329 4.669 4.340 0.001 0.000 0.236 100 L C 0.359 177.301 176.870 0.119 0.000 1.290 100 L CA 0.100 55.018 54.840 0.130 0.000 1.099 100 L CB -0.756 41.350 42.059 0.078 0.000 1.437 100 L HN 0.244 nan 8.230 nan 0.000 0.493 101 T N -2.087 112.555 114.554 0.147 0.000 2.916 101 T HA 0.116 4.466 4.350 0.001 0.000 0.305 101 T C 0.702 175.472 174.700 0.117 0.000 1.119 101 T CA -0.508 61.661 62.100 0.114 0.000 1.008 101 T CB 2.423 71.354 68.868 0.105 0.000 1.129 101 T HN 0.192 nan 8.240 nan 0.000 0.480 102 D N 1.299 121.752 120.400 0.088 0.000 2.104 102 D HA -0.118 4.523 4.640 0.001 0.000 0.194 102 D C 1.730 178.072 176.300 0.069 0.000 0.994 102 D CA 1.787 55.835 54.000 0.080 0.000 0.830 102 D CB 0.292 41.129 40.800 0.061 0.000 0.959 102 D HN 0.629 nan 8.370 nan 0.000 0.452 103 E N -0.778 119.458 120.200 0.060 0.000 2.048 103 E HA -0.254 4.096 4.350 0.001 0.000 0.202 103 E C 2.263 178.881 176.600 0.030 0.000 1.021 103 E CA 2.132 58.558 56.400 0.043 0.000 0.825 103 E CB -0.236 29.492 29.700 0.046 0.000 0.756 103 E HN 0.556 nan 8.360 nan 0.000 0.454 104 T N -0.923 113.672 114.554 0.068 0.000 2.737 104 T HA -0.037 4.314 4.350 0.001 0.000 0.265 104 T C 2.082 176.754 174.700 -0.047 0.000 1.038 104 T CA 1.205 63.329 62.100 0.040 0.000 1.144 104 T CB -0.308 68.739 68.868 0.299 0.000 0.866 104 T HN 0.180 nan 8.240 nan 0.000 0.434 105 A N 1.633 124.520 122.820 0.113 0.000 1.969 105 A HA 0.073 4.393 4.320 0.001 0.000 0.218 105 A C 2.460 180.127 177.584 0.139 0.000 1.169 105 A CA 1.441 53.596 52.037 0.196 0.000 0.635 105 A CB -0.784 18.361 19.000 0.241 0.000 0.810 105 A HN 0.528 nan 8.150 nan 0.000 0.445 106 R N 0.121 120.659 120.500 0.064 0.000 2.241 106 R HA -0.089 4.252 4.340 0.001 0.000 0.224 106 R C 1.746 178.052 176.300 0.010 0.000 1.101 106 R CA 1.342 57.473 56.100 0.051 0.000 0.995 106 R CB -0.204 30.118 30.300 0.037 0.000 0.870 106 R HN 0.514 nan 8.270 nan 0.000 0.463 107 K N -0.692 119.651 120.400 -0.095 0.000 2.211 107 K HA -0.172 4.148 4.320 0.001 0.000 0.204 107 K C 1.668 178.214 176.600 -0.090 0.000 1.047 107 K CA 1.215 57.407 56.287 -0.159 0.000 0.935 107 K CB -0.157 32.148 32.500 -0.324 0.000 0.728 107 K HN 0.434 nan 8.250 nan 0.000 0.452 108 H N 0.491 119.614 119.070 0.089 0.000 2.423 108 H HA -0.057 4.500 4.556 0.001 0.000 0.297 108 H C 2.077 177.518 175.328 0.187 0.000 1.075 108 H CA 0.933 57.121 56.048 0.234 0.000 1.342 108 H CB 0.101 29.948 29.762 0.141 0.000 1.395 108 H HN 0.125 nan 8.280 nan 0.000 0.530 109 I N 0.567 121.254 120.570 0.196 0.000 2.286 109 I HA -0.159 4.012 4.170 0.001 0.000 0.245 109 I C 2.265 178.445 176.117 0.106 0.000 1.104 109 I CA 0.908 62.282 61.300 0.123 0.000 1.397 109 I CB -1.331 36.715 38.000 0.076 0.000 1.072 109 I HN 0.122 nan 8.210 nan 0.000 0.417 110 T N 1.618 116.218 114.554 0.076 0.000 2.759 110 T HA -0.093 4.257 4.350 0.001 0.000 0.269 110 T C 1.777 176.515 174.700 0.063 0.000 1.042 110 T CA 1.483 63.610 62.100 0.045 0.000 1.140 110 T CB -0.236 68.636 68.868 0.006 0.000 0.864 110 T HN 0.454 nan 8.240 nan 0.000 0.455 111 A N 0.100 122.987 122.820 0.111 0.000 2.235 111 A HA 0.494 4.814 4.320 0.001 0.000 0.208 111 A C 1.909 179.612 177.584 0.198 0.000 1.172 111 A CA 0.966 53.074 52.037 0.118 0.000 0.786 111 A CB -0.730 18.330 19.000 0.099 0.000 0.804 111 A HN 0.709 nan 8.150 nan 0.000 0.479 112 G N -2.479 106.438 108.800 0.194 0.000 2.201 112 G HA2 0.136 4.097 3.960 0.001 0.000 0.212 112 G HA3 0.136 4.097 3.960 0.001 0.000 0.212 112 G C 0.439 175.448 174.900 0.183 0.000 0.994 112 G CA 0.111 45.315 45.100 0.174 0.000 0.644 112 G HN 1.507 nan 8.290 nan 0.000 0.508 113 A N -0.213 122.735 122.820 0.212 0.000 2.332 113 A HA 0.782 5.102 4.320 0.001 0.000 0.258 113 A C 1.180 178.774 177.584 0.016 0.000 1.087 113 A CA 1.032 53.091 52.037 0.038 0.000 0.802 113 A CB 0.607 19.506 19.000 -0.168 0.000 1.042 113 A HN 0.208 nan 8.150 nan 0.000 0.489 114 K N 0.092 120.474 120.400 -0.031 0.000 2.099 114 K HA 0.135 4.455 4.320 0.001 0.000 0.203 114 K C 0.165 176.750 176.600 -0.026 0.000 1.047 114 K CA 1.374 57.649 56.287 -0.019 0.000 0.963 114 K CB 0.100 32.584 32.500 -0.027 0.000 0.759 114 K HN 0.672 nan 8.250 nan 0.000 0.451 115 K N -0.214 120.147 120.400 -0.066 0.000 2.480 115 K HA 0.558 4.878 4.320 0.001 0.000 0.258 115 K C -1.351 175.185 176.600 -0.107 0.000 0.990 115 K CA -0.944 55.307 56.287 -0.060 0.000 0.857 115 K CB 2.962 35.425 32.500 -0.063 0.000 1.384 115 K HN -0.314 nan 8.250 nan 0.000 0.446 116 V N 1.376 121.249 119.914 -0.068 0.000 2.709 116 V HA 0.391 4.511 4.120 0.001 0.000 0.308 116 V C -0.995 175.069 176.094 -0.051 0.000 1.062 116 V CA -0.922 61.322 62.300 -0.094 0.000 0.901 116 V CB 2.080 33.894 31.823 -0.016 0.000 1.003 116 V HN 0.471 nan 8.190 nan 0.000 0.425 117 V N 5.303 125.172 119.914 -0.074 0.000 2.407 117 V HA 0.460 4.581 4.120 0.001 0.000 0.291 117 V C -0.017 176.084 176.094 0.012 0.000 1.018 117 V CA -0.435 61.847 62.300 -0.030 0.000 0.842 117 V CB 1.651 33.433 31.823 -0.068 0.000 0.996 117 V HN 0.859 nan 8.190 nan 0.000 0.426 118 M N 3.544 123.185 119.600 0.068 0.000 2.211 118 M HA 0.248 4.729 4.480 0.001 0.000 0.356 118 M C 0.868 177.249 176.300 0.135 0.000 1.216 118 M CA -0.150 55.215 55.300 0.108 0.000 1.134 118 M CB 1.142 33.818 32.600 0.127 0.000 1.564 118 M HN 0.727 nan 8.290 nan 0.000 0.463 119 T N -0.583 114.070 114.554 0.166 0.000 3.332 119 T HA 0.537 4.887 4.350 0.001 0.000 0.246 119 T C 0.275 175.180 174.700 0.341 0.000 0.943 119 T CA -0.361 61.908 62.100 0.282 0.000 0.922 119 T CB -0.615 68.413 68.868 0.267 0.000 1.086 119 T HN 0.890 nan 8.240 nan 0.000 0.590 120 G N 1.373 110.324 108.800 0.251 0.000 2.576 120 G HA2 0.599 4.560 3.960 0.001 0.000 0.290 120 G HA3 0.599 4.560 3.960 0.001 0.000 0.290 120 G C -3.141 171.839 174.900 0.133 0.000 1.442 120 G CA -1.248 43.944 45.100 0.154 0.000 0.792 120 G HN -0.013 nan 8.290 nan 0.000 0.491 121 P HA 0.219 nan 4.420 nan 0.000 0.339 121 P C -0.098 177.237 177.300 0.059 0.000 1.413 121 P CA 0.629 63.770 63.100 0.069 0.000 0.833 121 P CB 0.943 32.666 31.700 0.039 0.000 2.004 122 K N -1.690 118.735 120.400 0.042 0.000 2.585 122 K HA 0.134 4.455 4.320 0.001 0.000 0.210 122 K C 0.809 177.425 176.600 0.028 0.000 1.504 122 K CA 0.448 56.754 56.287 0.031 0.000 1.029 122 K CB -0.153 32.368 32.500 0.035 0.000 1.332 122 K HN 0.502 nan 8.250 nan 0.000 0.569 123 D N -0.291 120.130 120.400 0.035 0.000 2.494 123 D HA 0.055 4.695 4.640 0.001 0.000 0.256 123 D C 0.295 176.608 176.300 0.023 0.000 1.197 123 D CA -0.383 53.635 54.000 0.029 0.000 1.096 123 D CB -0.390 40.432 40.800 0.037 0.000 1.191 123 D HN -0.181 nan 8.370 nan 0.000 0.608 124 N N -1.527 117.186 118.700 0.021 0.000 2.362 124 N HA 0.090 4.830 4.740 0.001 0.000 0.204 124 N C -0.571 174.950 175.510 0.017 0.000 1.166 124 N CA -0.062 52.996 53.050 0.013 0.000 0.831 124 N CB 0.146 38.639 38.487 0.010 0.000 1.008 124 N HN 0.229 nan 8.380 nan 0.000 0.472 125 T N 3.535 118.109 114.554 0.033 0.000 2.871 125 T HA 0.030 4.380 4.350 0.001 0.000 0.296 125 T C -2.190 172.523 174.700 0.021 0.000 0.998 125 T CA -0.725 61.404 62.100 0.049 0.000 1.162 125 T CB 0.565 69.476 68.868 0.071 0.000 0.947 125 T HN 0.137 nan 8.240 nan 0.000 0.536 126 P HA 0.125 nan 4.420 nan 0.000 0.268 126 P C -0.640 176.546 177.300 -0.190 0.000 1.204 126 P CA -0.096 62.932 63.100 -0.119 0.000 0.768 126 P CB 0.559 32.220 31.700 -0.066 0.000 0.842 127 M N 2.944 122.341 119.600 -0.339 0.000 2.404 127 M HA 0.454 4.934 4.480 0.001 0.000 0.338 127 M C -0.546 175.459 176.300 -0.492 0.000 1.150 127 M CA -0.420 54.746 55.300 -0.223 0.000 1.016 127 M CB 1.084 33.633 32.600 -0.084 0.000 1.672 127 M HN 0.196 nan 8.290 nan 0.000 0.448 128 F N 1.238 121.261 119.950 0.121 0.000 2.529 128 F HA 0.595 5.122 4.527 0.001 0.000 0.320 128 F C -0.508 175.478 175.800 0.310 0.000 1.118 128 F CA -0.889 57.227 58.000 0.195 0.000 0.915 128 F CB 1.798 40.846 39.000 0.080 0.000 1.161 128 F HN 0.126 nan 8.300 nan 0.000 0.445 129 V N 3.287 123.465 119.914 0.440 0.000 2.444 129 V HA 0.313 4.433 4.120 0.001 0.000 0.294 129 V C -0.095 175.976 176.094 -0.039 0.000 1.022 129 V CA -1.316 61.114 62.300 0.217 0.000 0.850 129 V CB 1.707 33.584 31.823 0.090 0.000 0.992 129 V HN 0.635 nan 8.190 nan 0.000 0.426 130 K N 3.101 123.187 120.400 -0.522 0.000 2.489 130 K HA 0.378 4.699 4.320 0.001 0.000 0.278 130 K C 1.257 177.568 176.600 -0.482 0.000 1.000 130 K CA 1.384 56.984 56.287 -1.144 0.000 1.012 130 K CB 0.296 32.127 32.500 -1.115 0.000 0.903 130 K HN 1.078 nan 8.250 nan 0.000 0.485 131 G N 2.069 110.626 108.800 -0.405 0.000 2.225 131 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 131 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 131 G C 0.615 175.449 174.900 -0.110 0.000 0.988 131 G CA 0.535 45.515 45.100 -0.201 0.000 0.625 131 G HN 0.791 nan 8.290 nan 0.000 0.527 132 A N 0.323 123.095 122.820 -0.080 0.000 2.011 132 A HA 0.526 4.847 4.320 0.001 0.000 0.204 132 A C 1.369 178.996 177.584 0.072 0.000 1.520 132 A CA 1.665 53.702 52.037 -0.001 0.000 0.819 132 A CB 0.139 19.145 19.000 0.010 0.000 1.087 132 A HN 1.255 nan 8.150 nan 0.000 0.526 133 N N -1.535 117.272 118.700 0.179 0.000 2.381 133 N HA 0.125 4.865 4.740 0.001 0.000 0.257 133 N C -0.051 175.778 175.510 0.532 0.000 1.409 133 N CA -0.276 52.951 53.050 0.295 0.000 0.836 133 N CB -0.568 38.067 38.487 0.246 0.000 1.384 133 N HN 0.068 nan 8.380 nan 0.000 0.490 134 F N 2.590 122.617 119.950 0.129 0.000 2.250 134 F HA -0.098 4.429 4.527 0.001 0.000 0.301 134 F C 1.959 177.816 175.800 0.095 0.000 1.077 134 F CA 1.284 59.269 58.000 -0.024 0.000 1.348 134 F CB -0.211 38.540 39.000 -0.415 0.000 1.040 134 F HN 0.228 nan 8.300 nan 0.000 0.509 135 D N -0.568 120.006 120.400 0.290 0.000 2.310 135 D HA -0.162 4.478 4.640 0.001 0.000 0.212 135 D C 1.374 177.812 176.300 0.230 0.000 0.965 135 D CA 0.794 54.934 54.000 0.234 0.000 0.879 135 D CB -0.378 40.512 40.800 0.150 0.000 0.921 135 D HN 0.154 nan 8.370 nan 0.000 0.510 136 K N -0.150 120.431 120.400 0.301 0.000 2.444 136 K HA 0.013 4.334 4.320 0.001 0.000 0.193 136 K C 0.639 177.441 176.600 0.336 0.000 1.024 136 K CA -0.418 56.053 56.287 0.306 0.000 1.077 136 K CB -0.643 32.060 32.500 0.339 0.000 0.833 136 K HN 0.308 nan 8.250 nan 0.000 0.517 137 Y N 1.440 121.754 120.300 0.023 0.000 2.139 137 Y HA 0.137 4.687 4.550 0.001 0.000 0.368 137 Y C 1.379 177.211 175.900 -0.114 0.000 1.260 137 Y CA 0.249 58.140 58.100 -0.347 0.000 1.696 137 Y CB -0.147 37.902 38.460 -0.686 0.000 1.439 137 Y HN 0.123 nan 8.280 nan 0.000 0.707 142 D N 0.863 121.320 120.400 0.096 0.000 2.333 142 D HA 0.049 4.690 4.640 0.001 0.000 0.208 142 D C 0.196 176.541 176.300 0.075 0.000 0.984 142 D CA 0.750 54.797 54.000 0.078 0.000 0.873 142 D CB 0.757 41.583 40.800 0.044 0.000 0.935 142 D HN 0.496 nan 8.370 nan 0.000 0.521 143 I N 1.340 121.972 120.570 0.102 0.000 2.468 143 I HA 0.305 4.475 4.170 0.001 0.000 0.285 143 I C -0.644 175.558 176.117 0.141 0.000 1.039 143 I CA -1.144 60.215 61.300 0.099 0.000 1.074 143 I CB 2.249 40.306 38.000 0.096 0.000 1.228 143 I HN -0.151 nan 8.210 nan 0.000 0.436 144 V N 2.078 122.073 119.914 0.136 0.000 3.130 144 V HA 0.771 4.891 4.120 0.001 0.000 0.310 144 V C -0.556 175.627 176.094 0.149 0.000 1.158 144 V CA -0.650 61.771 62.300 0.201 0.000 1.029 144 V CB 1.951 33.953 31.823 0.297 0.000 1.057 144 V HN 0.667 nan 8.190 nan 0.000 0.436 145 S N 0.419 116.217 115.700 0.164 0.000 2.536 145 S HA 0.444 4.915 4.470 0.001 0.000 0.298 145 S C 0.164 174.860 174.600 0.160 0.000 1.083 145 S CA -0.429 57.852 58.200 0.136 0.000 0.995 145 S CB 1.552 64.816 63.200 0.106 0.000 1.058 145 S HN 1.016 nan 8.310 nan 0.000 0.488 146 N N 2.272 121.069 118.700 0.163 0.000 2.268 146 N HA 0.322 5.062 4.740 0.001 0.000 0.204 146 N C 0.641 176.309 175.510 0.263 0.000 1.124 146 N CA 0.442 53.592 53.050 0.166 0.000 0.838 146 N CB -0.103 38.374 38.487 -0.016 0.000 0.994 146 N HN 0.922 nan 8.380 nan 0.000 0.489 147 A N 0.336 123.293 122.820 0.229 0.000 6.088 147 A HA -0.233 4.087 4.320 0.001 0.000 0.261 147 A C 0.176 177.921 177.584 0.268 0.000 2.138 147 A CA 0.690 52.845 52.037 0.196 0.000 0.708 147 A CB -1.855 17.236 19.000 0.151 0.000 1.068 147 A HN 0.571 nan 8.150 nan 0.000 0.364 148 S N -1.705 114.083 115.700 0.146 0.000 2.739 148 S HA 0.547 5.017 4.470 0.001 0.000 0.306 148 S C 1.400 175.991 174.600 -0.015 0.000 1.115 148 S CA 0.230 58.410 58.200 -0.032 0.000 0.985 148 S CB 0.977 64.150 63.200 -0.046 0.000 1.133 148 S HN 2.387 nan 8.310 nan 0.000 0.541 149 C N -0.165 119.015 119.300 -0.200 0.000 2.429 149 C HA -0.005 4.456 4.460 0.001 0.000 0.277 149 C C 2.521 177.497 174.990 -0.023 0.000 1.262 149 C CA 1.246 60.284 59.018 0.032 0.000 1.733 149 C CB -2.292 25.518 27.740 0.117 0.000 2.010 149 C HN 0.898 nan 8.230 nan 0.000 0.483 150 T N 1.412 115.964 114.554 -0.004 0.000 2.746 150 T HA -0.121 4.230 4.350 0.001 0.000 0.267 150 T C 1.862 176.447 174.700 -0.192 0.000 1.039 150 T CA 2.338 64.333 62.100 -0.175 0.000 1.142 150 T CB -0.689 68.216 68.868 0.063 0.000 0.866 150 T HN 0.701 nan 8.240 nan 0.000 0.444 151 T N 2.373 116.886 114.554 -0.068 0.000 2.788 151 T HA -0.074 4.277 4.350 0.001 0.000 0.268 151 T C 1.937 176.611 174.700 -0.044 0.000 1.044 151 T CA 0.783 62.859 62.100 -0.039 0.000 1.139 151 T CB -0.333 68.541 68.868 0.011 0.000 0.867 151 T HN 0.409 nan 8.240 nan 0.000 0.454 152 N N 0.266 118.959 118.700 -0.012 0.000 2.364 152 N HA -0.090 4.651 4.740 0.001 0.000 0.183 152 N C 2.075 177.531 175.510 -0.090 0.000 1.022 152 N CA 0.855 53.905 53.050 0.001 0.000 0.883 152 N CB -0.175 38.382 38.487 0.116 0.000 0.965 152 N HN 0.408 nan 8.380 nan 0.000 0.438 153 C N 0.030 119.189 119.300 -0.234 0.000 2.538 153 C HA 0.128 4.589 4.460 0.001 0.000 0.281 153 C C 2.605 177.487 174.990 -0.179 0.000 1.320 153 C CA -0.082 58.758 59.018 -0.298 0.000 1.714 153 C CB -1.013 26.258 27.740 -0.782 0.000 2.095 153 C HN 0.312 nan 8.230 nan 0.000 0.497 154 L N 2.254 123.373 121.223 -0.173 0.000 2.027 154 L HA 0.167 4.507 4.340 0.001 0.000 0.206 154 L C 2.699 179.538 176.870 -0.052 0.000 1.074 154 L CA 2.482 57.267 54.840 -0.091 0.000 0.745 154 L CB -1.101 40.911 42.059 -0.078 0.000 0.898 154 L HN 0.394 nan 8.230 nan 0.000 0.433 155 A N 0.202 122.993 122.820 -0.048 0.000 1.859 155 A HA -0.182 4.138 4.320 0.001 0.000 0.217 155 A C 0.158 177.724 177.584 -0.031 0.000 1.198 155 A CA 2.350 54.369 52.037 -0.030 0.000 0.629 155 A CB -2.175 16.813 19.000 -0.020 0.000 0.830 155 A HN 0.432 nan 8.150 nan 0.000 0.446 156 P HA -0.135 nan 4.420 nan 0.000 0.215 156 P C 1.706 178.987 177.300 -0.031 0.000 1.157 156 P CA 1.006 64.080 63.100 -0.043 0.000 0.868 156 P CB -0.079 31.591 31.700 -0.050 0.000 0.788 157 L N -0.237 120.976 121.223 -0.017 0.000 2.017 157 L HA -0.095 4.245 4.340 0.001 0.000 0.208 157 L C 2.241 179.111 176.870 0.000 0.000 1.073 157 L CA 2.122 56.963 54.840 0.002 0.000 0.745 157 L CB -1.583 40.502 42.059 0.043 0.000 0.894 157 L HN -0.124 nan 8.230 nan 0.000 0.432 158 A N -0.379 122.441 122.820 -0.000 0.000 1.940 158 A HA -0.294 4.026 4.320 0.001 0.000 0.219 158 A C 2.405 179.988 177.584 -0.002 0.000 1.176 158 A CA 2.096 54.136 52.037 0.006 0.000 0.631 158 A CB -0.658 18.343 19.000 0.001 0.000 0.814 158 A HN 0.561 nan 8.150 nan 0.000 0.446 159 K N -0.334 120.056 120.400 -0.016 0.000 2.026 159 K HA -0.082 4.238 4.320 0.001 0.000 0.208 159 K C 1.691 178.264 176.600 -0.044 0.000 1.048 159 K CA 1.739 58.010 56.287 -0.027 0.000 0.929 159 K CB -0.426 32.055 32.500 -0.030 0.000 0.713 159 K HN 0.143 nan 8.250 nan 0.000 0.439 160 V N 1.580 121.463 119.914 -0.053 0.000 2.287 160 V HA -0.261 3.860 4.120 0.001 0.000 0.248 160 V C 2.386 178.433 176.094 -0.078 0.000 1.053 160 V CA 1.545 63.796 62.300 -0.082 0.000 1.027 160 V CB -0.445 31.323 31.823 -0.091 0.000 0.646 160 V HN 0.363 nan 8.190 nan 0.000 0.447 161 I N 0.611 121.178 120.570 -0.005 0.000 2.252 161 I HA -0.192 3.978 4.170 0.001 0.000 0.245 161 I C 2.335 178.492 176.117 0.066 0.000 1.102 161 I CA 1.863 63.226 61.300 0.105 0.000 1.385 161 I CB -1.638 36.441 38.000 0.132 0.000 1.064 161 I HN 0.428 nan 8.210 nan 0.000 0.414 162 N N 1.327 120.037 118.700 0.016 0.000 2.106 162 N HA -0.191 4.550 4.740 0.001 0.000 0.188 162 N C 1.420 176.895 175.510 -0.057 0.000 1.029 162 N CA 1.569 54.621 53.050 0.003 0.000 0.848 162 N CB -0.063 38.426 38.487 0.003 0.000 1.007 162 N HN 0.153 nan 8.380 nan 0.000 0.423 163 D N -0.277 120.068 120.400 -0.093 0.000 2.149 163 D HA -0.113 4.528 4.640 0.001 0.000 0.198 163 D C 1.386 177.554 176.300 -0.220 0.000 0.990 163 D CA 0.890 54.814 54.000 -0.127 0.000 0.839 163 D CB -0.247 40.481 40.800 -0.120 0.000 0.948 163 D HN 0.421 nan 8.370 nan 0.000 0.460 164 N N -1.019 117.452 118.700 -0.381 0.000 2.368 164 N HA -0.001 4.739 4.740 0.001 0.000 0.178 164 N C 0.952 175.945 175.510 -0.862 0.000 1.021 164 N CA 0.622 53.217 53.050 -0.757 0.000 0.875 164 N CB 0.179 37.911 38.487 -1.259 0.000 1.020 164 N HN 0.204 nan 8.380 nan 0.000 0.433 165 F N -0.079 119.859 119.950 -0.021 0.000 2.746 165 F HA 0.384 4.912 4.527 0.001 0.000 0.313 165 F C 0.973 176.774 175.800 0.002 0.000 1.095 165 F CA -0.259 57.737 58.000 -0.007 0.000 1.224 165 F CB 0.184 39.182 39.000 -0.003 0.000 1.060 165 F HN -0.131 nan 8.300 nan 0.000 0.584 166 G N 2.412 111.271 108.800 0.098 0.000 3.445 166 G HA2 -0.235 3.725 3.960 0.001 0.000 0.634 166 G HA3 -0.235 3.725 3.960 0.001 0.000 0.634 166 G C -0.602 174.357 174.900 0.098 0.000 0.909 166 G CA -0.800 44.344 45.100 0.073 0.000 0.740 166 G HN 0.235 nan 8.290 nan 0.000 0.441 167 I N 3.459 124.074 120.570 0.074 0.000 2.337 167 I HA 0.227 4.397 4.170 0.001 0.000 0.291 167 I C 1.759 177.913 176.117 0.061 0.000 1.046 167 I CA -0.695 60.650 61.300 0.075 0.000 1.324 167 I CB 0.916 38.952 38.000 0.060 0.000 1.409 167 I HN 0.514 nan 8.210 nan 0.000 0.494 168 I N 5.230 125.841 120.570 0.069 0.000 2.339 168 I HA -0.047 4.124 4.170 0.001 0.000 0.245 168 I C 0.584 176.732 176.117 0.052 0.000 1.096 168 I CA 0.915 62.249 61.300 0.056 0.000 1.408 168 I CB 0.119 38.154 38.000 0.058 0.000 1.092 168 I HN 0.654 nan 8.210 nan 0.000 0.423 169 E N 0.048 120.288 120.200 0.068 0.000 2.380 169 E HA 0.609 4.960 4.350 0.001 0.000 0.281 169 E C -0.919 175.728 176.600 0.079 0.000 0.999 169 E CA -0.973 55.466 56.400 0.064 0.000 0.800 169 E CB 1.867 31.604 29.700 0.062 0.000 1.228 169 E HN 0.032 nan 8.360 nan 0.000 0.436 170 G N 0.942 109.777 108.800 0.059 0.000 2.696 170 G HA2 0.579 4.540 3.960 0.001 0.000 0.295 170 G HA3 0.579 4.540 3.960 0.001 0.000 0.295 170 G C -1.986 172.936 174.900 0.036 0.000 1.398 170 G CA -0.701 44.430 45.100 0.051 0.000 0.920 170 G HN 0.228 nan 8.290 nan 0.000 0.492 171 L N 1.382 122.622 121.223 0.027 0.000 2.409 171 L HA 0.767 5.107 4.340 0.001 0.000 0.272 171 L C -0.017 176.854 176.870 0.002 0.000 0.980 171 L CA -0.974 53.877 54.840 0.018 0.000 0.826 171 L CB 1.628 43.707 42.059 0.034 0.000 1.268 171 L HN 0.864 nan 8.230 nan 0.000 0.407 172 M N 1.792 121.390 119.600 -0.003 0.000 2.664 172 M HA 0.871 5.351 4.480 0.001 0.000 0.314 172 M C -0.802 175.497 176.300 -0.003 0.000 1.200 172 M CA -0.060 55.236 55.300 -0.006 0.000 0.916 172 M CB 2.300 34.895 32.600 -0.008 0.000 1.717 172 M HN 0.381 nan 8.290 nan 0.000 0.470 173 T N 0.818 115.379 114.554 0.012 0.000 2.928 173 T HA 0.455 4.806 4.350 0.001 0.000 0.296 173 T C -1.218 173.520 174.700 0.064 0.000 1.000 173 T CA -0.583 61.539 62.100 0.037 0.000 0.989 173 T CB 1.644 70.571 68.868 0.098 0.000 1.005 173 T HN 0.817 nan 8.240 nan 0.000 0.442 174 T N 2.898 117.507 114.554 0.092 0.000 2.756 174 T HA 0.460 4.810 4.350 0.001 0.000 0.290 174 T C -0.208 174.606 174.700 0.189 0.000 0.985 174 T CA -0.470 61.724 62.100 0.157 0.000 0.955 174 T CB 0.267 69.293 68.868 0.264 0.000 0.930 174 T HN 0.335 nan 8.240 nan 0.000 0.451 175 V N 7.854 127.848 119.914 0.133 0.000 2.352 175 V HA 0.217 4.338 4.120 0.001 0.000 0.253 175 V C 0.746 176.899 176.094 0.099 0.000 1.083 175 V CA -0.604 61.781 62.300 0.142 0.000 0.993 175 V CB -0.505 31.350 31.823 0.053 0.000 1.111 175 V HN 0.813 nan 8.190 nan 0.000 0.490 176 H N 3.382 122.492 119.070 0.066 0.000 2.548 176 H HA 0.539 5.095 4.556 0.001 0.000 0.331 176 H C 0.342 175.681 175.328 0.017 0.000 1.093 176 H CA -0.023 56.041 56.048 0.027 0.000 1.367 176 H CB 1.849 31.637 29.762 0.044 0.000 1.455 176 H HN 0.700 nan 8.280 nan 0.000 0.519 177 A N 3.664 126.415 122.820 -0.116 0.000 2.386 177 A HA 0.127 4.447 4.320 0.001 0.000 0.248 177 A C 0.414 178.062 177.584 0.107 0.000 1.082 177 A CA -0.309 51.715 52.037 -0.022 0.000 0.789 177 A CB 0.038 18.973 19.000 -0.108 0.000 1.025 177 A HN 0.769 nan 8.150 nan 0.000 0.490 178 T N 2.012 116.611 114.554 0.074 0.000 2.908 178 T HA 0.346 4.696 4.350 0.001 0.000 0.301 178 T C 0.886 175.636 174.700 0.083 0.000 1.019 178 T CA 1.018 63.166 62.100 0.080 0.000 1.152 178 T CB -0.097 68.801 68.868 0.050 0.000 0.966 178 T HN 0.982 nan 8.240 nan 0.000 0.540 179 T N -0.020 114.586 114.554 0.088 0.000 2.944 179 T HA 0.594 4.944 4.350 0.001 0.000 0.284 179 T C 1.450 176.179 174.700 0.048 0.000 1.010 179 T CA -0.561 61.583 62.100 0.073 0.000 1.025 179 T CB 1.300 70.206 68.868 0.063 0.000 1.079 179 T HN 0.487 nan 8.240 nan 0.000 0.516 180 A N 1.057 123.902 122.820 0.042 0.000 2.216 180 A HA 0.125 4.445 4.320 0.001 0.000 0.214 180 A C 2.130 179.734 177.584 0.033 0.000 1.160 180 A CA 1.197 53.256 52.037 0.037 0.000 0.725 180 A CB -1.224 17.796 19.000 0.034 0.000 0.784 180 A HN 0.904 nan 8.150 nan 0.000 0.472 181 T N 0.477 115.049 114.554 0.030 0.000 3.088 181 T HA 0.026 4.376 4.350 0.001 0.000 0.259 181 T C 0.886 175.604 174.700 0.030 0.000 1.122 181 T CA 0.382 62.498 62.100 0.027 0.000 1.095 181 T CB -0.055 68.823 68.868 0.016 0.000 0.930 181 T HN 0.557 nan 8.240 nan 0.000 0.508 182 Q N 1.405 121.224 119.800 0.032 0.000 2.312 182 Q HA 0.300 4.640 4.340 0.001 0.000 0.236 182 Q C -0.223 175.795 176.000 0.029 0.000 0.965 182 Q CA -0.318 55.504 55.803 0.032 0.000 0.894 182 Q CB 0.768 29.528 28.738 0.036 0.000 1.225 182 Q HN 0.061 nan 8.270 nan 0.000 0.478 183 K N 1.253 121.668 120.400 0.025 0.000 2.138 183 K HA 0.183 4.504 4.320 0.001 0.000 0.263 183 K C 1.019 177.630 176.600 0.018 0.000 0.965 183 K CA -0.207 56.092 56.287 0.019 0.000 0.868 183 K CB 1.240 33.746 32.500 0.010 0.000 1.083 183 K HN 0.728 nan 8.250 nan 0.000 0.443 184 T N -2.204 112.360 114.554 0.017 0.000 2.985 184 T HA 0.054 4.404 4.350 0.001 0.000 0.266 184 T C 0.982 175.688 174.700 0.010 0.000 1.076 184 T CA 0.313 62.422 62.100 0.015 0.000 1.135 184 T CB 0.134 69.011 68.868 0.016 0.000 0.890 184 T HN 0.223 nan 8.240 nan 0.000 0.480 185 V N 1.241 121.159 119.914 0.006 0.000 3.049 185 V HA 0.313 4.433 4.120 0.001 0.000 0.309 185 V C -1.253 174.837 176.094 -0.007 0.000 1.148 185 V CA -1.314 60.985 62.300 -0.001 0.000 0.990 185 V CB 2.152 33.973 31.823 -0.003 0.000 1.039 185 V HN 0.132 nan 8.190 nan 0.000 0.430 186 D N 3.137 123.529 120.400 -0.014 0.000 2.659 186 D HA 0.351 4.992 4.640 0.001 0.000 0.264 186 D C 0.390 176.666 176.300 -0.040 0.000 1.329 186 D CA 1.169 55.153 54.000 -0.027 0.000 0.963 186 D CB 0.351 41.131 40.800 -0.033 0.000 1.136 186 D HN 0.824 nan 8.370 nan 0.000 0.554 187 G N 1.903 110.677 108.800 -0.043 0.000 2.730 187 G HA2 0.594 4.555 3.960 0.001 0.000 0.289 187 G HA3 0.594 4.555 3.960 0.001 0.000 0.289 187 G C -2.840 172.006 174.900 -0.090 0.000 1.341 187 G CA -1.459 43.609 45.100 -0.054 0.000 0.932 187 G HN 0.096 nan 8.290 nan 0.000 0.481 188 P HA 0.306 nan 4.420 nan 0.000 0.267 188 P C -0.429 176.778 177.300 -0.155 0.000 1.205 188 P CA 0.261 63.231 63.100 -0.218 0.000 0.765 188 P CB 1.361 32.959 31.700 -0.171 0.000 0.828 189 S N 1.742 117.315 115.700 -0.211 0.000 2.479 189 S HA 0.200 4.671 4.470 0.001 0.000 0.169 189 S C 0.459 175.115 174.600 0.093 0.000 1.181 189 S CA -0.406 57.792 58.200 -0.003 0.000 1.169 189 S CB -0.647 62.583 63.200 0.051 0.000 1.384 189 S HN 0.389 nan 8.310 nan 0.000 0.412 190 H N 2.333 121.509 119.070 0.177 0.000 2.421 190 H HA -0.057 4.499 4.556 0.001 0.000 0.298 190 H C 2.082 177.561 175.328 0.252 0.000 1.087 190 H CA 1.874 58.091 56.048 0.282 0.000 1.330 190 H CB 0.090 29.954 29.762 0.170 0.000 1.388 190 H HN 0.669 nan 8.280 nan 0.000 0.526 191 K N 0.218 120.781 120.400 0.271 0.000 2.217 191 K HA -0.071 4.250 4.320 0.001 0.000 0.202 191 K C -0.208 176.441 176.600 0.082 0.000 1.051 191 K CA 1.619 57.988 56.287 0.137 0.000 0.952 191 K CB 0.594 33.151 32.500 0.095 0.000 0.736 191 K HN 0.184 nan 8.250 nan 0.000 0.453 192 D N -0.845 119.640 120.400 0.140 0.000 2.351 192 D HA 0.084 4.725 4.640 0.001 0.000 0.235 192 D C -0.218 176.218 176.300 0.227 0.000 1.331 192 D CA -0.672 53.385 54.000 0.095 0.000 0.959 192 D CB 0.063 40.892 40.800 0.047 0.000 1.432 192 D HN 0.028 nan 8.370 nan 0.000 0.544 193 W N 2.678 123.966 121.300 -0.021 0.000 2.318 193 W HA -0.107 4.553 4.660 0.001 0.000 0.313 193 W C 2.006 178.510 176.519 -0.025 0.000 1.221 193 W CA 0.806 58.131 57.345 -0.033 0.000 1.266 193 W CB -0.683 28.760 29.460 -0.028 0.000 1.150 193 W HN 0.467 nan 8.180 nan 0.000 0.496 194 R N -0.700 119.931 120.500 0.219 0.000 2.105 194 R HA -0.093 4.247 4.340 0.001 0.000 0.239 194 R C 2.450 178.803 176.300 0.088 0.000 1.135 194 R CA 1.446 57.621 56.100 0.125 0.000 0.967 194 R CB -1.236 29.114 30.300 0.084 0.000 0.861 194 R HN 0.249 nan 8.270 nan 0.000 0.442 195 G N 0.013 108.862 108.800 0.082 0.000 2.509 195 G HA2 -0.159 3.801 3.960 0.001 0.000 0.218 195 G HA3 -0.159 3.801 3.960 0.001 0.000 0.218 195 G C 1.229 176.159 174.900 0.049 0.000 1.124 195 G CA 0.692 45.826 45.100 0.056 0.000 0.776 195 G HN 0.457 nan 8.290 nan 0.000 0.547 196 G N -0.242 108.589 108.800 0.051 0.000 3.042 196 G HA2 0.122 4.083 3.960 0.001 0.000 0.212 196 G HA3 0.122 4.083 3.960 0.001 0.000 0.212 196 G C 0.867 175.768 174.900 0.003 0.000 1.166 196 G CA -0.511 44.598 45.100 0.015 0.000 0.767 196 G HN 0.134 nan 8.290 nan 0.000 0.546 197 R N 0.638 121.150 120.500 0.020 0.000 2.582 197 R HA 0.277 4.618 4.340 0.001 0.000 0.271 197 R C 0.804 177.114 176.300 0.017 0.000 1.078 197 R CA -0.487 55.621 56.100 0.014 0.000 1.127 197 R CB 0.150 30.468 30.300 0.029 0.000 1.038 197 R HN 0.072 nan 8.270 nan 0.000 0.500 198 G N 0.621 109.427 108.800 0.010 0.000 2.138 198 G HA2 0.117 4.078 3.960 0.001 0.000 0.256 198 G HA3 0.117 4.078 3.960 0.001 0.000 0.256 198 G C 1.014 175.927 174.900 0.021 0.000 1.141 198 G CA 0.350 45.458 45.100 0.013 0.000 0.967 198 G HN 0.682 nan 8.290 nan 0.000 0.435 199 A N 2.650 125.485 122.820 0.024 0.000 1.930 199 A HA -0.037 4.283 4.320 0.001 0.000 0.217 199 A C 2.682 180.282 177.584 0.028 0.000 1.175 199 A CA 2.040 54.096 52.037 0.031 0.000 0.627 199 A CB -0.434 18.586 19.000 0.033 0.000 0.815 199 A HN 1.180 nan 8.150 nan 0.000 0.443 200 S N -0.322 115.391 115.700 0.021 0.000 2.423 200 S HA -0.188 4.282 4.470 0.001 0.000 0.231 200 S C 1.560 176.168 174.600 0.014 0.000 1.014 200 S CA 1.374 59.584 58.200 0.016 0.000 0.965 200 S CB -0.327 62.880 63.200 0.012 0.000 0.785 200 S HN 0.720 nan 8.310 nan 0.000 0.495 201 Q N 0.704 120.512 119.800 0.014 0.000 2.247 201 Q HA 0.376 4.717 4.340 0.001 0.000 0.211 201 Q C -0.277 175.732 176.000 0.015 0.000 0.861 201 Q CA -0.106 55.704 55.803 0.011 0.000 0.949 201 Q CB 0.345 29.088 28.738 0.008 0.000 1.115 201 Q HN 0.442 nan 8.270 nan 0.000 0.507 202 N N 0.411 119.125 118.700 0.023 0.000 2.381 202 N HA 0.456 5.197 4.740 0.001 0.000 0.294 202 N C -1.070 174.465 175.510 0.042 0.000 1.216 202 N CA -0.560 52.509 53.050 0.031 0.000 0.803 202 N CB 1.987 40.498 38.487 0.040 0.000 1.372 202 N HN -0.024 nan 8.380 nan 0.000 0.500 203 I N 1.913 122.512 120.570 0.048 0.000 2.330 203 I HA 0.370 4.540 4.170 0.001 0.000 0.289 203 I C -0.293 175.904 176.117 0.133 0.000 1.001 203 I CA -0.420 60.922 61.300 0.070 0.000 1.193 203 I CB 0.897 38.898 38.000 0.001 0.000 1.345 203 I HN 0.244 nan 8.210 nan 0.000 0.461 204 I N 8.779 129.449 120.570 0.165 0.000 2.354 204 I HA 0.327 4.497 4.170 0.001 0.000 0.286 204 I C -2.339 173.880 176.117 0.170 0.000 1.007 204 I CA -2.023 59.367 61.300 0.149 0.000 1.167 204 I CB 1.263 39.319 38.000 0.092 0.000 1.320 204 I HN 0.212 nan 8.210 nan 0.000 0.458 205 P HA 0.113 nan 4.420 nan 0.000 0.268 205 P C -0.528 176.719 177.300 -0.088 0.000 1.205 205 P CA 0.070 63.144 63.100 -0.042 0.000 0.771 205 P CB 0.952 32.645 31.700 -0.010 0.000 0.858 206 S N 1.608 117.200 115.700 -0.181 0.000 2.607 206 S HA 0.588 5.058 4.470 0.001 0.000 0.273 206 S C -0.851 173.655 174.600 -0.156 0.000 1.148 206 S CA -0.536 57.588 58.200 -0.127 0.000 0.833 206 S CB 0.864 64.008 63.200 -0.093 0.000 1.130 206 S HN 0.228 nan 8.310 nan 0.000 0.470 207 S N 1.270 116.900 115.700 -0.117 0.000 2.646 207 S HA 0.781 5.252 4.470 0.001 0.000 0.276 207 S C -0.476 174.064 174.600 -0.100 0.000 1.222 207 S CA -0.454 57.681 58.200 -0.107 0.000 1.014 207 S CB 1.560 64.709 63.200 -0.085 0.000 0.991 207 S HN 0.749 nan 8.310 nan 0.000 0.533 208 T N -0.167 114.335 114.554 -0.086 0.000 2.923 208 T HA 0.573 4.923 4.350 0.001 0.000 0.311 208 T C 0.482 175.150 174.700 -0.053 0.000 1.183 208 T CA -0.312 61.744 62.100 -0.074 0.000 1.020 208 T CB 1.210 70.036 68.868 -0.070 0.000 1.165 208 T HN 0.634 nan 8.240 nan 0.000 0.482 209 G N 1.013 109.787 108.800 -0.044 0.000 3.159 209 G HA2 0.440 4.400 3.960 0.001 0.000 0.232 209 G HA3 0.440 4.400 3.960 0.001 0.000 0.232 209 G C 1.450 176.335 174.900 -0.025 0.000 1.116 209 G CA 0.634 45.714 45.100 -0.032 0.000 0.767 209 G HN 0.931 nan 8.290 nan 0.000 0.547 210 A N 1.270 124.075 122.820 -0.024 0.000 1.940 210 A HA 0.197 4.517 4.320 0.001 0.000 0.219 210 A C 2.709 180.282 177.584 -0.020 0.000 1.176 210 A CA 2.247 54.273 52.037 -0.018 0.000 0.631 210 A CB -0.533 18.459 19.000 -0.014 0.000 0.814 210 A HN 0.683 nan 8.150 nan 0.000 0.446 211 A N -0.707 122.101 122.820 -0.020 0.000 1.898 211 A HA -0.120 4.201 4.320 0.001 0.000 0.216 211 A C 2.164 179.740 177.584 -0.015 0.000 1.181 211 A CA 1.767 53.794 52.037 -0.018 0.000 0.620 211 A CB -0.387 18.603 19.000 -0.017 0.000 0.819 211 A HN 0.469 nan 8.150 nan 0.000 0.442 212 K N -0.473 119.918 120.400 -0.016 0.000 2.155 212 K HA 0.003 4.323 4.320 0.001 0.000 0.203 212 K C 2.075 178.667 176.600 -0.013 0.000 1.052 212 K CA 0.882 57.160 56.287 -0.014 0.000 0.948 212 K CB -0.230 32.260 32.500 -0.016 0.000 0.728 212 K HN 0.403 nan 8.250 nan 0.000 0.448 213 A N 0.733 123.545 122.820 -0.014 0.000 2.125 213 A HA -0.089 4.231 4.320 0.001 0.000 0.219 213 A C 2.048 179.625 177.584 -0.013 0.000 1.156 213 A CA 1.048 53.078 52.037 -0.012 0.000 0.671 213 A CB -0.361 18.634 19.000 -0.008 0.000 0.794 213 A HN 0.122 nan 8.150 nan 0.000 0.459 214 V N -0.225 119.682 119.914 -0.012 0.000 2.515 214 V HA -0.173 3.947 4.120 0.001 0.000 0.250 214 V C 2.723 178.811 176.094 -0.011 0.000 1.058 214 V CA 1.723 64.017 62.300 -0.011 0.000 1.064 214 V CB -1.266 30.550 31.823 -0.011 0.000 0.675 214 V HN 0.612 nan 8.190 nan 0.000 0.461 215 G N -0.343 108.451 108.800 -0.011 0.000 2.470 215 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 215 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 215 G C 1.658 176.549 174.900 -0.015 0.000 1.121 215 G CA 0.657 45.751 45.100 -0.010 0.000 0.766 215 G HN 0.492 nan 8.290 nan 0.000 0.553 216 K N -0.208 120.178 120.400 -0.023 0.000 2.137 216 K HA 0.062 4.382 4.320 0.001 0.000 0.202 216 K C 2.568 179.137 176.600 -0.051 0.000 1.052 216 K CA 1.114 57.379 56.287 -0.037 0.000 0.961 216 K CB 0.058 32.532 32.500 -0.043 0.000 0.741 216 K HN 0.332 nan 8.250 nan 0.000 0.452 217 V N -1.395 118.495 119.914 -0.040 0.000 3.052 217 V HA 0.151 4.271 4.120 0.001 0.000 0.254 217 V C 0.747 176.839 176.094 -0.003 0.000 1.100 217 V CA 0.575 62.855 62.300 -0.034 0.000 1.112 217 V CB -0.214 31.604 31.823 -0.009 0.000 0.738 217 V HN 0.055 nan 8.190 nan 0.000 0.469 218 L N 0.794 122.014 121.223 -0.004 0.000 2.488 218 L HA 0.422 4.762 4.340 0.001 0.000 0.250 218 L C -1.966 174.904 176.870 -0.001 0.000 1.280 218 L CA -1.399 53.443 54.840 0.002 0.000 0.929 218 L CB 1.782 43.842 42.059 0.001 0.000 1.200 218 L HN 0.033 nan 8.230 nan 0.000 0.495 219 P HA -0.245 nan 4.420 nan 0.000 0.217 219 P C 1.383 178.683 177.300 0.000 0.000 1.148 219 P CA 1.215 64.314 63.100 -0.003 0.000 0.834 219 P CB 0.196 31.895 31.700 -0.001 0.000 0.783 220 E N -0.112 120.090 120.200 0.002 0.000 2.333 220 E HA -0.146 4.204 4.350 0.001 0.000 0.198 220 E C 1.379 177.981 176.600 0.004 0.000 1.007 220 E CA 1.042 57.444 56.400 0.003 0.000 0.845 220 E CB -0.937 28.765 29.700 0.002 0.000 0.766 220 E HN 0.342 nan 8.360 nan 0.000 0.507 221 L N 0.989 122.214 121.223 0.003 0.000 2.728 221 L HA 0.184 4.524 4.340 0.001 0.000 0.238 221 L C 0.691 177.563 176.870 0.003 0.000 1.143 221 L CA -0.513 54.330 54.840 0.005 0.000 0.937 221 L CB -0.037 42.024 42.059 0.005 0.000 1.225 221 L HN -0.060 nan 8.230 nan 0.000 0.507 222 N N 1.252 119.953 118.700 0.001 0.000 2.447 222 N HA 0.081 4.821 4.740 0.001 0.000 0.263 222 N C 1.174 176.685 175.510 0.001 0.000 1.226 222 N CA 1.351 54.401 53.050 -0.001 0.000 0.906 222 N CB 1.049 39.534 38.487 -0.003 0.000 1.060 222 N HN 0.331 nan 8.380 nan 0.000 0.468 223 G N 3.102 111.903 108.800 0.000 0.000 2.179 223 G HA2 -0.300 3.660 3.960 0.001 0.000 0.260 223 G HA3 -0.300 3.660 3.960 0.001 0.000 0.260 223 G C 0.805 175.709 174.900 0.007 0.000 0.977 223 G CA 0.661 45.762 45.100 0.002 0.000 0.641 223 G HN 0.657 nan 8.290 nan 0.000 0.533 224 K N -0.803 119.603 120.400 0.009 0.000 2.360 224 K HA 0.509 4.830 4.320 0.001 0.000 0.196 224 K C 0.583 177.194 176.600 0.018 0.000 1.049 224 K CA 0.240 56.536 56.287 0.017 0.000 1.049 224 K CB 0.670 33.182 32.500 0.020 0.000 0.881 224 K HN 0.385 nan 8.250 nan 0.000 0.542 225 L N -0.150 121.079 121.223 0.011 0.000 2.422 225 L HA 0.477 4.817 4.340 0.001 0.000 0.264 225 L C -0.414 176.457 176.870 0.001 0.000 0.984 225 L CA -0.689 54.157 54.840 0.008 0.000 0.819 225 L CB 2.409 44.471 42.059 0.005 0.000 1.330 225 L HN -0.182 nan 8.230 nan 0.000 0.410 226 T N 0.292 114.845 114.554 -0.001 0.000 2.711 226 T HA 0.864 5.214 4.350 0.001 0.000 0.302 226 T C -1.016 173.675 174.700 -0.014 0.000 1.373 226 T CA 0.163 62.257 62.100 -0.010 0.000 1.000 226 T CB 2.045 70.906 68.868 -0.011 0.000 1.483 226 T HN 1.022 nan 8.240 nan 0.000 0.499 227 G N 0.618 109.402 108.800 -0.027 0.000 2.325 227 G HA2 0.545 4.505 3.960 0.001 0.000 0.295 227 G HA3 0.545 4.505 3.960 0.001 0.000 0.295 227 G C -1.714 173.148 174.900 -0.064 0.000 1.274 227 G CA -0.069 45.009 45.100 -0.036 0.000 0.857 227 G HN 1.050 nan 8.290 nan 0.000 0.499 228 M N -1.363 118.182 119.600 -0.092 0.000 3.079 228 M HA 0.976 5.456 4.480 0.001 0.000 0.277 228 M C -0.358 175.839 176.300 -0.172 0.000 1.317 228 M CA -0.813 54.395 55.300 -0.153 0.000 0.793 228 M CB 1.231 33.696 32.600 -0.224 0.000 1.690 228 M HN 1.954 nan 8.290 nan 0.000 0.451 229 A N -0.059 122.613 122.820 -0.247 0.000 2.469 229 A HA 0.926 5.247 4.320 0.001 0.000 0.299 229 A C -1.968 175.428 177.584 -0.313 0.000 1.098 229 A CA -0.520 51.413 52.037 -0.173 0.000 0.737 229 A CB 1.258 20.211 19.000 -0.079 0.000 1.312 229 A HN 0.664 nan 8.150 nan 0.000 0.414 230 F N 0.865 120.841 119.950 0.043 0.000 2.496 230 F HA 0.459 4.986 4.527 0.001 0.000 0.341 230 F C 0.554 176.391 175.800 0.063 0.000 1.134 230 F CA -0.252 57.770 58.000 0.037 0.000 0.968 230 F CB 1.962 40.977 39.000 0.025 0.000 1.205 230 F HN 0.547 nan 8.300 nan 0.000 0.436 231 R N 2.863 123.499 120.500 0.226 0.000 2.265 231 R HA 0.662 5.002 4.340 0.001 0.000 0.314 231 R C -0.659 175.728 176.300 0.146 0.000 1.053 231 R CA -0.575 55.629 56.100 0.174 0.000 0.931 231 R CB 1.317 31.685 30.300 0.113 0.000 1.024 231 R HN 0.485 nan 8.270 nan 0.000 0.457 232 V N 0.801 120.786 119.914 0.119 0.000 3.046 232 V HA 0.487 4.607 4.120 0.001 0.000 0.316 232 V C -2.440 173.688 176.094 0.055 0.000 1.104 232 V CA -2.775 59.570 62.300 0.075 0.000 1.006 232 V CB 2.103 33.961 31.823 0.057 0.000 1.058 232 V HN 0.561 nan 8.190 nan 0.000 0.440 233 P HA 0.121 nan 4.420 nan 0.000 0.290 233 P C 0.057 177.368 177.300 0.018 0.000 1.584 233 P CA 0.693 63.809 63.100 0.026 0.000 0.813 233 P CB -0.909 30.802 31.700 0.018 0.000 1.775 234 T N -4.311 110.255 114.554 0.019 0.000 2.912 234 T HA 0.426 4.777 4.350 0.001 0.000 0.288 234 T C -1.891 172.806 174.700 -0.005 0.000 1.030 234 T CA -2.397 59.706 62.100 0.005 0.000 1.020 234 T CB 2.196 71.070 68.868 0.010 0.000 1.056 234 T HN -0.194 nan 8.240 nan 0.000 0.480 235 P HA -0.018 nan 4.420 nan 0.000 0.215 235 P C 0.621 177.893 177.300 -0.047 0.000 1.157 235 P CA 1.305 64.385 63.100 -0.032 0.000 0.859 235 P CB 0.311 31.982 31.700 -0.048 0.000 0.786 236 N N -1.866 116.795 118.700 -0.064 0.000 2.428 236 N HA 0.060 4.800 4.740 0.001 0.000 0.249 236 N C -0.270 175.177 175.510 -0.105 0.000 1.092 236 N CA 0.227 53.233 53.050 -0.074 0.000 0.833 236 N CB 0.503 38.936 38.487 -0.090 0.000 1.575 236 N HN -0.201 nan 8.380 nan 0.000 0.476 237 V N 1.438 121.301 119.914 -0.085 0.000 2.498 237 V HA 0.483 4.603 4.120 0.001 0.000 0.279 237 V C 0.169 176.167 176.094 -0.161 0.000 1.048 237 V CA -0.264 61.980 62.300 -0.094 0.000 0.967 237 V CB 1.218 33.062 31.823 0.036 0.000 0.988 237 V HN 0.097 nan 8.190 nan 0.000 0.473 238 S N 2.862 118.285 115.700 -0.463 0.000 2.726 238 S HA 0.802 5.272 4.470 0.001 0.000 0.308 238 S C -0.713 173.665 174.600 -0.370 0.000 1.115 238 S CA -0.601 57.267 58.200 -0.554 0.000 0.965 238 S CB 2.228 64.776 63.200 -1.087 0.000 1.145 238 S HN 0.651 nan 8.310 nan 0.000 0.532 239 V N 1.924 121.720 119.914 -0.195 0.000 2.733 239 V HA 0.658 4.778 4.120 0.001 0.000 0.306 239 V C -1.088 174.980 176.094 -0.044 0.000 1.084 239 V CA -0.714 61.452 62.300 -0.223 0.000 0.905 239 V CB 1.771 33.109 31.823 -0.808 0.000 1.010 239 V HN 0.799 nan 8.190 nan 0.000 0.424 240 V N 2.926 122.844 119.914 0.006 0.000 2.481 240 V HA 0.717 4.838 4.120 0.001 0.000 0.286 240 V C -0.417 175.615 176.094 -0.103 0.000 1.042 240 V CA -0.207 62.091 62.300 -0.003 0.000 0.928 240 V CB 1.673 33.492 31.823 -0.008 0.000 0.986 240 V HN 0.916 nan 8.190 nan 0.000 0.462 241 D N 4.387 124.747 120.400 -0.067 0.000 2.461 241 D HA 0.343 4.983 4.640 0.001 0.000 0.240 241 D C -1.127 175.144 176.300 -0.048 0.000 1.094 241 D CA -0.346 53.605 54.000 -0.082 0.000 0.868 241 D CB 1.596 42.361 40.800 -0.059 0.000 1.062 241 D HN 0.660 nan 8.370 nan 0.000 0.530 242 L N 3.789 124.984 121.223 -0.047 0.000 2.262 242 L HA 0.444 4.784 4.340 0.001 0.000 0.288 242 L C -0.581 176.257 176.870 -0.054 0.000 1.035 242 L CA -0.140 54.682 54.840 -0.030 0.000 0.820 242 L CB 1.457 43.514 42.059 -0.003 0.000 1.204 242 L HN 0.156 nan 8.230 nan 0.000 0.424 243 T N 5.564 120.073 114.554 -0.075 0.000 2.738 243 T HA 0.590 4.940 4.350 0.001 0.000 0.298 243 T C -0.309 174.327 174.700 -0.107 0.000 0.962 243 T CA -0.361 61.641 62.100 -0.162 0.000 0.972 243 T CB 0.676 69.432 68.868 -0.187 0.000 0.928 243 T HN 0.502 nan 8.240 nan 0.000 0.474 244 V N 1.621 121.468 119.914 -0.112 0.000 2.914 244 V HA 0.709 4.830 4.120 0.001 0.000 0.314 244 V C -0.357 175.799 176.094 0.103 0.000 1.084 244 V CA -1.381 60.928 62.300 0.014 0.000 0.963 244 V CB 2.201 34.048 31.823 0.040 0.000 1.025 244 V HN 0.664 nan 8.190 nan 0.000 0.432 245 R N 2.294 122.916 120.500 0.204 0.000 2.295 245 R HA 0.601 4.941 4.340 0.001 0.000 0.324 245 R C -1.630 174.763 176.300 0.154 0.000 0.968 245 R CA -0.732 55.529 56.100 0.269 0.000 0.837 245 R CB 1.540 31.983 30.300 0.239 0.000 1.133 245 R HN 0.661 nan 8.270 nan 0.000 0.450 246 L N 2.881 124.186 121.223 0.138 0.000 2.357 246 L HA 0.218 4.559 4.340 0.001 0.000 0.273 246 L C 1.653 178.585 176.870 0.102 0.000 1.080 246 L CA 0.314 55.224 54.840 0.117 0.000 0.803 246 L CB 1.357 43.471 42.059 0.092 0.000 1.174 246 L HN 0.671 nan 8.230 nan 0.000 0.443 247 E N 1.785 122.049 120.200 0.107 0.000 2.033 247 E HA -0.046 4.305 4.350 0.001 0.000 0.189 247 E C -0.143 176.510 176.600 0.089 0.000 0.979 247 E CA 0.864 57.313 56.400 0.083 0.000 0.802 247 E CB 0.391 30.134 29.700 0.072 0.000 0.763 247 E HN 0.495 nan 8.360 nan 0.000 0.449 248 K N 0.820 121.299 120.400 0.132 0.000 2.183 248 K HA 0.419 4.739 4.320 0.001 0.000 0.274 248 K C -0.695 175.984 176.600 0.132 0.000 1.009 248 K CA -0.480 55.892 56.287 0.141 0.000 0.888 248 K CB 1.821 34.434 32.500 0.188 0.000 1.078 248 K HN 0.094 nan 8.250 nan 0.000 0.459 249 A N 2.124 124.991 122.820 0.079 0.000 2.498 249 A HA 0.460 4.781 4.320 0.001 0.000 0.239 249 A C -0.266 177.312 177.584 -0.010 0.000 1.068 249 A CA 0.030 52.084 52.037 0.029 0.000 0.766 249 A CB 0.105 19.122 19.000 0.029 0.000 1.003 249 A HN 0.763 nan 8.150 nan 0.000 0.497 250 A N 2.128 124.870 122.820 -0.129 0.000 2.488 250 A HA 0.677 4.997 4.320 0.001 0.000 0.295 250 A C 0.054 177.526 177.584 -0.187 0.000 1.045 250 A CA 0.060 51.937 52.037 -0.266 0.000 0.703 250 A CB 0.582 19.030 19.000 -0.919 0.000 1.271 250 A HN 1.766 nan 8.150 nan 0.000 0.400 251 T N -0.442 114.053 114.554 -0.099 0.000 2.868 251 T HA 0.309 4.659 4.350 0.001 0.000 0.292 251 T C 0.920 175.611 174.700 -0.015 0.000 1.028 251 T CA 0.140 62.231 62.100 -0.016 0.000 1.059 251 T CB 0.342 69.224 68.868 0.023 0.000 0.991 251 T HN 0.702 nan 8.240 nan 0.000 0.531 252 Y N 0.993 121.268 120.300 -0.041 0.000 2.274 252 Y HA -0.088 4.462 4.550 0.001 0.000 0.290 252 Y C 2.469 178.388 175.900 0.033 0.000 1.145 252 Y CA 1.791 59.887 58.100 -0.007 0.000 1.203 252 Y CB -0.227 38.246 38.460 0.022 0.000 0.984 252 Y HN 0.701 nan 8.280 nan 0.000 0.533 253 E N 0.121 120.363 120.200 0.070 0.000 2.110 253 E HA -0.224 4.126 4.350 0.001 0.000 0.193 253 E C 2.055 178.641 176.600 -0.023 0.000 0.988 253 E CA 1.436 57.858 56.400 0.037 0.000 0.804 253 E CB -0.257 29.485 29.700 0.070 0.000 0.745 253 E HN 0.673 nan 8.360 nan 0.000 0.458 254 Q N 0.004 119.783 119.800 -0.035 0.000 2.123 254 Q HA -0.007 4.333 4.340 0.001 0.000 0.199 254 Q C 2.363 178.360 176.000 -0.006 0.000 0.966 254 Q CA 0.759 56.560 55.803 -0.003 0.000 0.845 254 Q CB -0.005 28.743 28.738 0.018 0.000 0.907 254 Q HN 0.278 nan 8.270 nan 0.000 0.439 255 I N 0.748 121.207 120.570 -0.186 0.000 2.226 255 I HA -0.297 3.873 4.170 0.001 0.000 0.245 255 I C 2.039 178.034 176.117 -0.204 0.000 1.100 255 I CA 1.265 62.436 61.300 -0.216 0.000 1.374 255 I CB -0.181 37.586 38.000 -0.389 0.000 1.057 255 I HN 0.143 nan 8.210 nan 0.000 0.413 256 K N 0.917 121.174 120.400 -0.238 0.000 2.057 256 K HA -0.150 4.170 4.320 0.001 0.000 0.207 256 K C 2.279 178.796 176.600 -0.138 0.000 1.049 256 K CA 1.531 57.769 56.287 -0.083 0.000 0.931 256 K CB -0.302 32.244 32.500 0.077 0.000 0.714 256 K HN 0.303 nan 8.250 nan 0.000 0.440 257 A N 1.522 124.282 122.820 -0.100 0.000 1.908 257 A HA -0.176 4.145 4.320 0.001 0.000 0.218 257 A C 2.376 179.875 177.584 -0.141 0.000 1.181 257 A CA 2.024 53.993 52.037 -0.113 0.000 0.627 257 A CB -0.788 18.186 19.000 -0.043 0.000 0.818 257 A HN 0.354 nan 8.150 nan 0.000 0.445 258 A N -0.655 122.117 122.820 -0.079 0.000 1.873 258 A HA 0.023 4.343 4.320 0.001 0.000 0.215 258 A C 2.241 179.719 177.584 -0.177 0.000 1.186 258 A CA 1.775 53.758 52.037 -0.090 0.000 0.616 258 A CB -0.961 18.050 19.000 0.018 0.000 0.823 258 A HN 0.408 nan 8.150 nan 0.000 0.442 259 V N 0.321 120.082 119.914 -0.256 0.000 2.295 259 V HA -0.275 3.845 4.120 0.001 0.000 0.246 259 V C 2.537 178.447 176.094 -0.308 0.000 1.049 259 V CA 2.399 64.497 62.300 -0.336 0.000 1.024 259 V CB -0.701 30.713 31.823 -0.682 0.000 0.648 259 V HN 0.681 nan 8.190 nan 0.000 0.447 260 K N 0.279 120.371 120.400 -0.513 0.000 2.063 260 K HA -0.189 4.131 4.320 0.001 0.000 0.208 260 K C 2.192 178.601 176.600 -0.317 0.000 1.048 260 K CA 1.559 57.439 56.287 -0.677 0.000 0.928 260 K CB -0.341 31.567 32.500 -0.986 0.000 0.713 260 K HN 0.432 nan 8.250 nan 0.000 0.442 261 A N 0.926 123.602 122.820 -0.241 0.000 1.902 261 A HA -0.114 4.206 4.320 0.001 0.000 0.217 261 A C 2.301 179.811 177.584 -0.122 0.000 1.181 261 A CA 1.894 53.838 52.037 -0.154 0.000 0.623 261 A CB -0.760 18.162 19.000 -0.130 0.000 0.818 261 A HN 0.485 nan 8.150 nan 0.000 0.443 262 A N -0.257 122.486 122.820 -0.128 0.000 1.898 262 A HA 0.228 4.548 4.320 0.001 0.000 0.216 262 A C 2.483 180.025 177.584 -0.071 0.000 1.181 262 A CA 1.868 53.846 52.037 -0.097 0.000 0.620 262 A CB -0.958 17.980 19.000 -0.103 0.000 0.819 262 A HN 1.045 nan 8.150 nan 0.000 0.442 263 A N -0.170 122.611 122.820 -0.065 0.000 1.972 263 A HA -0.145 4.175 4.320 0.001 0.000 0.219 263 A C 1.824 179.399 177.584 -0.014 0.000 1.169 263 A CA 1.604 53.634 52.037 -0.011 0.000 0.635 263 A CB -0.396 18.636 19.000 0.053 0.000 0.810 263 A HN 0.639 nan 8.150 nan 0.000 0.446 264 E N -1.067 119.106 120.200 -0.044 0.000 2.474 264 E HA 0.163 4.513 4.350 0.001 0.000 0.194 264 E C 1.412 177.991 176.600 -0.036 0.000 1.041 264 E CA 0.217 56.597 56.400 -0.034 0.000 0.874 264 E CB 0.238 29.908 29.700 -0.049 0.000 0.914 264 E HN 0.579 nan 8.360 nan 0.000 0.498 265 G N 1.682 110.454 108.800 -0.046 0.000 2.887 265 G HA2 -0.084 3.876 3.960 0.001 0.000 0.210 265 G HA3 -0.084 3.876 3.960 0.001 0.000 0.210 265 G C 0.981 175.856 174.900 -0.042 0.000 1.964 265 G CA 0.222 45.296 45.100 -0.043 0.000 0.738 265 G HN 0.189 nan 8.290 nan 0.000 0.790 266 E N -0.111 120.060 120.200 -0.049 0.000 2.130 266 E HA -0.145 4.205 4.350 0.001 0.000 0.196 266 E C 1.867 178.433 176.600 -0.056 0.000 0.998 266 E CA 1.361 57.731 56.400 -0.050 0.000 0.806 266 E CB -0.228 29.440 29.700 -0.053 0.000 0.738 266 E HN 0.370 nan 8.360 nan 0.000 0.459 267 M N 0.890 120.456 119.600 -0.057 0.000 2.549 267 M HA 0.158 4.638 4.480 0.001 0.000 0.273 267 M C 0.030 176.304 176.300 -0.043 0.000 1.213 267 M CA -0.333 54.931 55.300 -0.060 0.000 0.976 267 M CB 0.518 33.083 32.600 -0.059 0.000 1.457 267 M HN -0.066 nan 8.290 nan 0.000 0.485 268 K N 0.784 121.163 120.400 -0.035 0.000 2.472 268 K HA 0.146 4.466 4.320 0.001 0.000 0.280 268 K C 1.091 177.679 176.600 -0.020 0.000 1.028 268 K CA 1.344 57.620 56.287 -0.017 0.000 1.045 268 K CB 0.164 32.654 32.500 -0.016 0.000 0.902 268 K HN 0.452 nan 8.250 nan 0.000 0.478 269 G N 2.022 110.821 108.800 -0.001 0.000 2.234 269 G HA2 -0.262 3.699 3.960 0.001 0.000 0.235 269 G HA3 -0.262 3.699 3.960 0.001 0.000 0.235 269 G C 0.519 175.411 174.900 -0.012 0.000 0.997 269 G CA 0.192 45.290 45.100 -0.003 0.000 0.623 269 G HN 0.473 nan 8.290 nan 0.000 0.514 270 V N -0.169 119.728 119.914 -0.028 0.000 2.721 270 V HA 0.514 4.635 4.120 0.001 0.000 0.236 270 V C 0.945 177.038 176.094 -0.002 0.000 1.116 270 V CA 1.330 63.605 62.300 -0.042 0.000 1.148 270 V CB 0.329 32.093 31.823 -0.098 0.000 0.886 270 V HN 0.383 nan 8.190 nan 0.000 0.490 271 L N 1.163 122.390 121.223 0.007 0.000 2.282 271 L HA 0.792 5.133 4.340 0.001 0.000 0.288 271 L C 0.166 177.089 176.870 0.088 0.000 1.033 271 L CA 0.174 55.040 54.840 0.044 0.000 0.807 271 L CB 0.729 42.800 42.059 0.019 0.000 1.209 271 L HN 0.160 nan 8.230 nan 0.000 0.423 272 G N 3.228 112.112 108.800 0.139 0.000 2.509 272 G HA2 0.478 4.439 3.960 0.001 0.000 0.328 272 G HA3 0.478 4.439 3.960 0.001 0.000 0.328 272 G C -2.133 172.946 174.900 0.299 0.000 1.194 272 G CA -0.388 44.826 45.100 0.191 0.000 0.967 272 G HN 0.600 nan 8.290 nan 0.000 0.488 273 Y N -0.449 119.953 120.300 0.169 0.000 2.433 273 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 273 Y C -0.486 175.543 175.900 0.215 0.000 1.026 273 Y CA -0.658 57.577 58.100 0.225 0.000 1.037 273 Y CB 2.546 41.102 38.460 0.159 0.000 1.245 273 Y HN 0.764 nan 8.280 nan 0.000 0.443 274 T N 4.110 118.478 114.554 -0.310 0.000 2.900 274 T HA 0.374 4.724 4.350 0.001 0.000 0.303 274 T C -0.607 173.901 174.700 -0.320 0.000 1.142 274 T CA -0.436 61.561 62.100 -0.171 0.000 1.007 274 T CB 1.621 70.536 68.868 0.078 0.000 1.156 274 T HN 0.861 nan 8.240 nan 0.000 0.490 275 E N 1.336 121.462 120.200 -0.123 0.000 2.714 275 E HA 0.177 4.527 4.350 0.001 0.000 0.219 275 E C -0.732 175.870 176.600 0.003 0.000 0.979 275 E CA -0.370 55.999 56.400 -0.052 0.000 1.092 275 E CB 0.614 30.337 29.700 0.039 0.000 1.049 275 E HN 0.528 nan 8.360 nan 0.000 0.487 276 D N 1.156 121.560 120.400 0.006 0.000 2.354 276 D HA 0.067 4.707 4.640 0.001 0.000 0.247 276 D C -0.060 176.245 176.300 0.010 0.000 1.138 276 D CA -0.016 53.987 54.000 0.004 0.000 0.958 276 D CB 0.712 41.503 40.800 -0.015 0.000 1.144 276 D HN -0.068 nan 8.370 nan 0.000 0.458 277 D N 1.188 121.585 120.400 -0.005 0.000 2.619 277 D HA 0.086 4.726 4.640 0.001 0.000 0.224 277 D C 0.254 176.538 176.300 -0.025 0.000 1.133 277 D CA -0.050 53.951 54.000 0.001 0.000 1.017 277 D CB 0.237 41.033 40.800 -0.007 0.000 1.077 277 D HN 0.099 nan 8.370 nan 0.000 0.503 278 V N -0.801 119.105 119.914 -0.012 0.000 3.036 278 V HA 0.632 4.752 4.120 0.001 0.000 0.308 278 V C 0.474 176.504 176.094 -0.107 0.000 1.070 278 V CA -0.666 61.566 62.300 -0.114 0.000 1.056 278 V CB 1.561 33.300 31.823 -0.140 0.000 1.084 278 V HN 0.133 nan 8.190 nan 0.000 0.471 279 V N -0.234 119.509 119.914 -0.285 0.000 3.141 279 V HA 0.630 4.750 4.120 0.001 0.000 0.312 279 V C 1.342 177.077 176.094 -0.598 0.000 1.157 279 V CA 0.063 62.191 62.300 -0.287 0.000 1.041 279 V CB 0.902 32.647 31.823 -0.129 0.000 1.071 279 V HN 1.335 nan 8.190 nan 0.000 0.441 280 S N 0.644 116.017 115.700 -0.546 0.000 2.378 280 S HA -0.297 4.173 4.470 0.001 0.000 0.229 280 S C 1.795 176.246 174.600 -0.249 0.000 1.052 280 S CA 2.589 60.531 58.200 -0.429 0.000 1.084 280 S CB -1.717 61.479 63.200 -0.006 0.000 0.950 280 S HN 1.753 nan 8.310 nan 0.000 0.440 281 T N -0.383 114.046 114.554 -0.209 0.000 2.946 281 T HA -0.084 4.266 4.350 0.001 0.000 0.271 281 T C 1.133 175.673 174.700 -0.268 0.000 1.104 281 T CA 1.325 63.316 62.100 -0.182 0.000 1.114 281 T CB -0.662 68.120 68.868 -0.142 0.000 0.867 281 T HN 0.347 nan 8.240 nan 0.000 0.513 282 D N 0.584 120.713 120.400 -0.452 0.000 2.350 282 D HA 0.041 4.681 4.640 0.001 0.000 0.216 282 D C 0.459 176.229 176.300 -0.882 0.000 0.968 282 D CA 0.623 54.217 54.000 -0.677 0.000 0.894 282 D CB -0.192 40.078 40.800 -0.883 0.000 0.909 282 D HN 0.530 nan 8.370 nan 0.000 0.520 283 F N -0.057 119.746 119.950 -0.244 0.000 2.654 283 F HA 0.166 4.694 4.527 0.000 0.000 0.303 283 F C 0.722 176.475 175.800 -0.079 0.000 1.099 283 F CA -0.907 57.002 58.000 -0.151 0.000 1.270 283 F CB -0.228 38.674 39.000 -0.165 0.000 1.024 283 F HN -0.300 nan 8.300 nan 0.000 0.548 284 N N 1.173 119.867 118.700 -0.011 0.000 2.431 284 N HA 0.357 5.098 4.740 0.001 0.000 0.265 284 N C 1.001 176.533 175.510 0.037 0.000 1.184 284 N CA 1.210 54.261 53.050 0.001 0.000 0.943 284 N CB 0.639 39.088 38.487 -0.062 0.000 1.080 284 N HN 0.452 nan 8.380 nan 0.000 0.477 285 G N 2.167 111.032 108.800 0.107 0.000 2.176 285 G HA2 -0.252 3.708 3.960 0.001 0.000 0.232 285 G HA3 -0.252 3.708 3.960 0.001 0.000 0.232 285 G C 0.004 174.974 174.900 0.116 0.000 0.986 285 G CA 0.120 45.296 45.100 0.127 0.000 0.643 285 G HN 0.711 nan 8.290 nan 0.000 0.522 286 E N 0.671 120.957 120.200 0.144 0.000 2.366 286 E HA 0.485 4.835 4.350 0.001 0.000 0.266 286 E C 1.398 178.087 176.600 0.147 0.000 1.015 286 E CA 0.431 56.933 56.400 0.171 0.000 0.906 286 E CB 1.157 31.027 29.700 0.284 0.000 0.979 286 E HN 0.199 nan 8.360 nan 0.000 0.443 287 V N 3.724 123.708 119.914 0.116 0.000 2.535 287 V HA -0.095 4.026 4.120 0.001 0.000 0.246 287 V C 0.786 176.932 176.094 0.087 0.000 1.045 287 V CA 0.412 62.766 62.300 0.089 0.000 1.058 287 V CB -0.039 31.819 31.823 0.059 0.000 0.689 287 V HN 0.741 nan 8.190 nan 0.000 0.461 288 C N 2.076 121.436 119.300 0.099 0.000 2.642 288 C HA 0.156 4.617 4.460 0.001 0.000 0.420 288 C C 2.270 177.320 174.990 0.101 0.000 1.349 288 C CA 0.633 59.703 59.018 0.085 0.000 1.821 288 C CB 0.443 28.245 27.740 0.102 0.000 2.637 288 C HN 0.682 nan 8.230 nan 0.000 0.605 289 T N -0.895 113.700 114.554 0.069 0.000 3.113 289 T HA 0.061 4.411 4.350 0.001 0.000 0.256 289 T C 0.459 175.197 174.700 0.063 0.000 1.131 289 T CA 0.395 62.544 62.100 0.081 0.000 1.074 289 T CB 0.057 68.946 68.868 0.036 0.000 0.944 289 T HN 0.643 nan 8.240 nan 0.000 0.516 290 S N 0.249 115.987 115.700 0.063 0.000 2.626 290 S HA 0.525 4.995 4.470 0.001 0.000 0.275 290 S C -1.524 173.129 174.600 0.088 0.000 1.175 290 S CA -0.686 57.547 58.200 0.055 0.000 0.982 290 S CB 1.506 64.715 63.200 0.015 0.000 1.093 290 S HN 0.131 nan 8.310 nan 0.000 0.472 291 V N 5.827 125.785 119.914 0.073 0.000 2.349 291 V HA 0.456 4.576 4.120 0.001 0.000 0.284 291 V C -0.276 175.894 176.094 0.126 0.000 1.014 291 V CA -0.709 61.641 62.300 0.082 0.000 0.826 291 V CB 0.798 32.580 31.823 -0.068 0.000 1.009 291 V HN 0.874 nan 8.190 nan 0.000 0.431 292 F N 4.348 124.325 119.950 0.045 0.000 2.543 292 F HA 0.211 4.738 4.527 0.000 0.000 0.375 292 F C 0.683 176.475 175.800 -0.013 0.000 1.075 292 F CA 0.116 58.133 58.000 0.028 0.000 1.225 292 F CB 0.498 39.559 39.000 0.103 0.000 1.099 292 F HN 0.519 nan 8.300 nan 0.000 0.561 293 D N 5.776 125.859 120.400 -0.528 0.000 2.456 293 D HA 0.275 4.915 4.640 0.001 0.000 0.219 293 D C 0.757 176.669 176.300 -0.646 0.000 1.126 293 D CA 0.200 53.999 54.000 -0.335 0.000 0.890 293 D CB 1.442 42.193 40.800 -0.081 0.000 1.025 293 D HN 0.733 nan 8.370 nan 0.000 0.511 294 A N 4.635 127.172 122.820 -0.472 0.000 1.902 294 A HA -0.180 4.141 4.320 0.001 0.000 0.217 294 A C 1.876 179.489 177.584 0.048 0.000 1.181 294 A CA 1.263 53.197 52.037 -0.171 0.000 0.623 294 A CB -0.081 18.896 19.000 -0.038 0.000 0.818 294 A HN 0.546 nan 8.150 nan 0.000 0.443 295 K N -0.528 119.863 120.400 -0.014 0.000 2.418 295 K HA 0.218 4.538 4.320 0.001 0.000 0.195 295 K C 1.935 178.505 176.600 -0.050 0.000 1.035 295 K CA 0.603 56.894 56.287 0.006 0.000 1.003 295 K CB -0.060 32.448 32.500 0.014 0.000 0.793 295 K HN 0.434 nan 8.250 nan 0.000 0.494 296 A N 1.630 124.401 122.820 -0.082 0.000 1.975 296 A HA 0.106 4.427 4.320 0.001 0.000 0.215 296 A C 1.387 178.878 177.584 -0.155 0.000 1.170 296 A CA 0.648 52.624 52.037 -0.102 0.000 0.656 296 A CB -0.430 18.512 19.000 -0.096 0.000 0.821 296 A HN 0.297 nan 8.150 nan 0.000 0.449 297 G N -0.864 107.839 108.800 -0.163 0.000 2.667 297 G HA2 0.437 4.397 3.960 0.001 0.000 0.250 297 G HA3 0.437 4.397 3.960 0.001 0.000 0.250 297 G C -0.463 174.220 174.900 -0.362 0.000 1.212 297 G CA 0.005 45.015 45.100 -0.150 0.000 0.874 297 G HN 0.569 nan 8.290 nan 0.000 0.561 298 I N -0.492 119.886 120.570 -0.320 0.000 2.775 298 I HA 0.622 4.792 4.170 0.001 0.000 0.295 298 I C -0.581 175.391 176.117 -0.242 0.000 1.287 298 I CA -1.016 60.063 61.300 -0.369 0.000 1.029 298 I CB 2.055 39.921 38.000 -0.223 0.000 1.282 298 I HN 0.720 nan 8.210 nan 0.000 0.426 299 A N 6.663 129.355 122.820 -0.214 0.000 2.342 299 A HA 0.509 4.829 4.320 0.001 0.000 0.323 299 A C 0.020 177.587 177.584 -0.028 0.000 1.125 299 A CA -0.627 51.373 52.037 -0.062 0.000 0.785 299 A CB 1.647 20.669 19.000 0.036 0.000 1.221 299 A HN 0.894 nan 8.150 nan 0.000 0.463 300 L N 1.042 122.284 121.223 0.032 0.000 2.102 300 L HA 0.090 4.430 4.340 0.001 0.000 0.202 300 L C 0.519 177.440 176.870 0.084 0.000 1.076 300 L CA 1.776 56.668 54.840 0.087 0.000 0.761 300 L CB -0.144 42.054 42.059 0.232 0.000 0.921 300 L HN 1.058 nan 8.230 nan 0.000 0.444 301 N N -3.722 115.042 118.700 0.108 0.000 3.243 301 N HA 0.101 4.841 4.740 0.001 0.000 0.280 301 N C -0.311 175.243 175.510 0.073 0.000 1.545 301 N CA -0.564 52.533 53.050 0.079 0.000 0.854 301 N CB -0.025 38.507 38.487 0.074 0.000 1.612 301 N HN -0.294 nan 8.380 nan 0.000 0.577 302 D N -1.167 119.262 120.400 0.047 0.000 2.378 302 D HA -0.003 4.638 4.640 0.001 0.000 0.222 302 D C -0.089 176.223 176.300 0.020 0.000 0.980 302 D CA 1.112 55.125 54.000 0.020 0.000 0.907 302 D CB -0.413 40.393 40.800 0.010 0.000 0.899 302 D HN 0.526 nan 8.370 nan 0.000 0.527 303 N N -1.267 117.476 118.700 0.071 0.000 2.159 303 N HA 0.090 4.831 4.740 0.001 0.000 0.217 303 N C -0.741 174.899 175.510 0.217 0.000 1.223 303 N CA -0.223 52.886 53.050 0.098 0.000 0.896 303 N CB 0.961 39.494 38.487 0.076 0.000 1.064 303 N HN -0.086 nan 8.380 nan 0.000 0.518 304 F N 1.703 121.654 119.950 0.001 0.000 2.577 304 F HA 0.528 5.055 4.527 0.000 0.000 0.344 304 F C -1.006 174.804 175.800 0.016 0.000 1.145 304 F CA -1.170 56.835 58.000 0.009 0.000 0.996 304 F CB 0.775 39.779 39.000 0.006 0.000 1.248 304 F HN -0.358 nan 8.300 nan 0.000 0.447 305 V N 4.418 124.228 119.914 -0.174 0.000 3.040 305 V HA 0.530 4.651 4.120 0.001 0.000 0.312 305 V C -0.911 175.056 176.094 -0.211 0.000 1.115 305 V CA -1.283 60.935 62.300 -0.136 0.000 0.998 305 V CB 2.411 34.253 31.823 0.031 0.000 1.042 305 V HN 0.546 nan 8.190 nan 0.000 0.433 306 K N 2.560 122.881 120.400 -0.132 0.000 2.358 306 K HA 0.732 5.052 4.320 0.001 0.000 0.260 306 K C -1.689 174.904 176.600 -0.011 0.000 0.956 306 K CA -0.520 55.695 56.287 -0.120 0.000 0.834 306 K CB 1.216 33.620 32.500 -0.159 0.000 1.102 306 K HN 0.649 nan 8.250 nan 0.000 0.431 307 L N 3.658 124.893 121.223 0.019 0.000 2.334 307 L HA 0.611 4.951 4.340 0.001 0.000 0.273 307 L C -0.731 176.107 176.870 -0.054 0.000 1.013 307 L CA -1.382 53.508 54.840 0.084 0.000 0.816 307 L CB 2.033 44.238 42.059 0.243 0.000 1.278 307 L HN 0.305 nan 8.230 nan 0.000 0.431 308 V N 1.051 120.853 119.914 -0.187 0.000 2.531 308 V HA 0.529 4.649 4.120 0.001 0.000 0.301 308 V C -0.456 175.424 176.094 -0.357 0.000 1.034 308 V CA -0.367 61.745 62.300 -0.314 0.000 0.865 308 V CB 1.869 33.455 31.823 -0.396 0.000 0.995 308 V HN 0.781 nan 8.190 nan 0.000 0.424 309 S N 3.636 119.150 115.700 -0.311 0.000 2.571 309 S HA 0.705 5.175 4.470 0.001 0.000 0.284 309 S C -1.522 172.940 174.600 -0.231 0.000 1.128 309 S CA -0.528 57.557 58.200 -0.191 0.000 0.970 309 S CB 0.914 64.116 63.200 0.004 0.000 1.039 309 S HN 0.546 nan 8.310 nan 0.000 0.485 310 W N 3.616 124.799 121.300 -0.195 0.000 2.436 310 W HA 0.672 5.332 4.660 0.000 0.000 0.347 310 W C -0.611 175.882 176.519 -0.043 0.000 1.136 310 W CA -0.400 56.791 57.345 -0.257 0.000 1.286 310 W CB 0.896 29.834 29.460 -0.870 0.000 1.253 310 W HN 0.670 nan 8.180 nan 0.000 0.617 311 Y N -0.591 119.760 120.300 0.085 0.000 2.424 311 Y HA 0.244 4.795 4.550 0.001 0.000 0.323 311 Y C -1.254 174.700 175.900 0.091 0.000 1.174 311 Y CA -2.031 56.106 58.100 0.061 0.000 1.060 311 Y CB 0.435 38.920 38.460 0.042 0.000 1.314 311 Y HN 0.346 nan 8.280 nan 0.000 0.439 312 D N 3.332 123.826 120.400 0.158 0.000 2.336 312 D HA 0.091 4.731 4.640 0.001 0.000 0.249 312 D C 1.243 177.625 176.300 0.137 0.000 1.213 312 D CA 0.732 54.788 54.000 0.093 0.000 0.870 312 D CB 1.690 42.585 40.800 0.158 0.000 1.076 312 D HN 0.859 nan 8.370 nan 0.000 0.483 313 T N 1.211 115.774 114.554 0.016 0.000 2.897 313 T HA -0.169 4.181 4.350 0.001 0.000 0.271 313 T C 1.188 175.991 174.700 0.172 0.000 1.084 313 T CA 1.215 63.380 62.100 0.109 0.000 1.123 313 T CB 0.065 68.925 68.868 -0.013 0.000 0.865 313 T HN 0.518 nan 8.240 nan 0.000 0.496 314 E N 0.273 120.583 120.200 0.183 0.000 2.228 314 E HA 0.060 4.410 4.350 0.001 0.000 0.197 314 E C 2.423 179.145 176.600 0.204 0.000 0.909 314 E CA 0.726 57.252 56.400 0.210 0.000 0.911 314 E CB 0.029 29.875 29.700 0.243 0.000 0.887 314 E HN 0.391 nan 8.360 nan 0.000 0.481 315 T N 0.822 115.500 114.554 0.207 0.000 2.737 315 T HA -0.108 4.243 4.350 0.001 0.000 0.265 315 T C 1.903 176.691 174.700 0.145 0.000 1.038 315 T CA 1.314 63.504 62.100 0.150 0.000 1.144 315 T CB -0.618 68.353 68.868 0.171 0.000 0.866 315 T HN 0.309 nan 8.240 nan 0.000 0.434 316 G N 0.209 109.119 108.800 0.184 0.000 2.480 316 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 316 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 316 G C 1.370 176.371 174.900 0.169 0.000 1.200 316 G CA 0.910 46.112 45.100 0.170 0.000 0.782 316 G HN 0.496 nan 8.290 nan 0.000 0.554 317 Y N 2.007 122.370 120.300 0.105 0.000 2.114 317 Y HA -0.217 4.333 4.550 0.001 0.000 0.282 317 Y C 3.191 179.134 175.900 0.072 0.000 1.165 317 Y CA 2.107 60.262 58.100 0.091 0.000 1.148 317 Y CB -0.341 38.185 38.460 0.110 0.000 0.972 317 Y HN 0.230 nan 8.280 nan 0.000 0.504 318 S N 0.345 116.121 115.700 0.127 0.000 2.382 318 S HA -0.191 4.279 4.470 0.001 0.000 0.228 318 S C 1.760 176.338 174.600 -0.037 0.000 1.027 318 S CA 1.227 59.442 58.200 0.024 0.000 0.991 318 S CB -0.382 62.861 63.200 0.072 0.000 0.823 318 S HN 0.572 nan 8.310 nan 0.000 0.469 319 N N 0.751 119.446 118.700 -0.008 0.000 2.244 319 N HA -0.022 4.718 4.740 0.001 0.000 0.183 319 N C 1.454 176.942 175.510 -0.038 0.000 1.016 319 N CA 0.882 53.923 53.050 -0.015 0.000 0.866 319 N CB -0.048 38.444 38.487 0.009 0.000 0.980 319 N HN 0.180 nan 8.380 nan 0.000 0.430 320 K N 0.741 121.099 120.400 -0.069 0.000 2.217 320 K HA 0.063 4.384 4.320 0.001 0.000 0.202 320 K C 1.957 178.517 176.600 -0.067 0.000 1.051 320 K CA 0.164 56.411 56.287 -0.067 0.000 0.952 320 K CB -0.493 31.951 32.500 -0.093 0.000 0.736 320 K HN -0.069 nan 8.250 nan 0.000 0.453 321 V N 0.708 120.508 119.914 -0.191 0.000 2.343 321 V HA -0.220 3.901 4.120 0.001 0.000 0.247 321 V C 1.882 177.927 176.094 -0.081 0.000 1.051 321 V CA 1.332 63.527 62.300 -0.175 0.000 1.036 321 V CB -0.353 31.347 31.823 -0.206 0.000 0.654 321 V HN 0.161 nan 8.190 nan 0.000 0.451 322 L N -0.166 121.020 121.223 -0.062 0.000 2.093 322 L HA -0.121 4.220 4.340 0.001 0.000 0.208 322 L C 2.135 178.995 176.870 -0.017 0.000 1.085 322 L CA 1.736 56.549 54.840 -0.045 0.000 0.755 322 L CB -1.173 40.862 42.059 -0.039 0.000 0.904 322 L HN 0.347 nan 8.230 nan 0.000 0.435 323 D N -0.993 119.422 120.400 0.026 0.000 2.117 323 D HA -0.170 4.471 4.640 0.001 0.000 0.198 323 D C 2.201 178.590 176.300 0.148 0.000 0.982 323 D CA 0.852 54.916 54.000 0.106 0.000 0.828 323 D CB -0.081 40.800 40.800 0.136 0.000 0.967 323 D HN 0.141 nan 8.370 nan 0.000 0.464 324 L N 1.010 122.296 121.223 0.105 0.000 2.046 324 L HA -0.086 4.255 4.340 0.001 0.000 0.208 324 L C 2.157 178.884 176.870 -0.237 0.000 1.077 324 L CA 1.257 55.978 54.840 -0.198 0.000 0.747 324 L CB -0.575 41.391 42.059 -0.156 0.000 0.896 324 L HN -0.005 nan 8.230 nan 0.000 0.432 325 I N -0.464 120.018 120.570 -0.146 0.000 2.163 325 I HA -0.343 3.827 4.170 0.001 0.000 0.243 325 I C 2.536 178.564 176.117 -0.149 0.000 1.085 325 I CA 1.374 62.581 61.300 -0.156 0.000 1.347 325 I CB -0.608 37.322 38.000 -0.116 0.000 1.044 325 I HN 0.372 nan 8.210 nan 0.000 0.408 326 A N -0.318 122.448 122.820 -0.089 0.000 1.930 326 A HA -0.286 4.034 4.320 0.001 0.000 0.217 326 A C 2.151 179.691 177.584 -0.075 0.000 1.175 326 A CA 1.913 53.912 52.037 -0.063 0.000 0.627 326 A CB -0.869 18.122 19.000 -0.015 0.000 0.815 326 A HN 0.509 nan 8.150 nan 0.000 0.443 327 H N 0.784 119.722 119.070 -0.220 0.000 2.357 327 H HA -0.035 4.522 4.556 0.001 0.000 0.301 327 H C 1.716 176.776 175.328 -0.447 0.000 1.082 327 H CA 1.776 57.639 56.048 -0.309 0.000 1.342 327 H CB -0.256 29.225 29.762 -0.469 0.000 1.389 327 H HN 0.557 nan 8.280 nan 0.000 0.511 328 I N -2.223 117.957 120.570 -0.648 0.000 3.428 328 I HA 0.089 4.259 4.170 0.001 0.000 0.286 328 I C 0.912 176.832 176.117 -0.327 0.000 1.287 328 I CA 0.923 61.748 61.300 -0.791 0.000 1.396 328 I CB 0.151 37.638 38.000 -0.856 0.000 1.062 328 I HN 0.018 nan 8.210 nan 0.000 0.471 329 S N 0.224 115.777 115.700 -0.245 0.000 2.539 329 S HA 0.194 4.665 4.470 0.001 0.000 0.221 329 S C 0.828 175.361 174.600 -0.111 0.000 0.987 329 S CA -0.337 57.778 58.200 -0.141 0.000 0.929 329 S CB 0.080 63.209 63.200 -0.119 0.000 0.832 329 S HN 0.374 nan 8.310 nan 0.000 0.492 330 K N 0.000 120.316 120.400 -0.140 0.000 2.780 330 K HA 0.000 4.320 4.320 0.001 0.000 0.191 330 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 330 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543