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 1r8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLSQIAICIW VESTAILQDC QRALSADRYQ LQVCESGEML LEYAQTHRDQ DATA SEQUENCE IDCLILVAAN PSFRAVVQQL CFEGVVVPAI VVGDXXXXXX XXPAKEQLYH DATA SEQUENCE SAELHLGIHQ LEQLPYQVDA ALAEFLRLAP VETMADXXXX XXXXXXPELS DATA SEQUENCE SQQRDLAQRL QERLGYLGVY YKRDPDRFLR NLPAYESQKL HQAMQTSYRE DATA SEQUENCE IVLSYFSPNS NLNQSIDNFV NMAFFADVPV TKVVEIHMEL MDEFAKKLRV DATA SEQUENCE EGRSEDILLD YRLTLIDVIA HLCEMYRRSI PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.029 0.000 1.182 1 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 2.827 124.026 121.223 -0.040 0.000 2.341 2 L HA 0.709 5.052 4.340 0.005 0.000 0.278 2 L C 0.562 177.400 176.870 -0.053 0.000 1.005 2 L CA -0.266 54.547 54.840 -0.045 0.000 0.818 2 L CB 2.038 44.059 42.059 -0.064 0.000 1.259 2 L HN 0.649 nan 8.230 nan 0.000 0.418 3 S N 1.487 117.164 115.700 -0.038 0.000 2.576 3 S HA 0.179 4.652 4.470 0.005 0.000 0.276 3 S C -0.064 174.493 174.600 -0.072 0.000 1.339 3 S CA -0.405 57.773 58.200 -0.037 0.000 1.039 3 S CB 0.743 63.937 63.200 -0.010 0.000 0.902 3 S HN 0.607 nan 8.310 nan 0.000 0.516 4 Q N 2.104 121.863 119.800 -0.068 0.000 2.395 4 Q HA 0.380 4.723 4.340 0.005 0.000 0.271 4 Q C -0.863 175.105 176.000 -0.054 0.000 1.026 4 Q CA 0.677 56.427 55.803 -0.089 0.000 0.900 4 Q CB 0.483 29.189 28.738 -0.053 0.000 1.266 4 Q HN 0.645 nan 8.270 nan 0.000 0.430 5 I N 2.248 122.785 120.570 -0.056 0.000 2.410 5 I HA 0.397 4.570 4.170 0.005 0.000 0.286 5 I C -0.697 175.474 176.117 0.090 0.000 1.009 5 I CA -0.739 60.584 61.300 0.038 0.000 1.111 5 I CB 1.805 39.867 38.000 0.102 0.000 1.262 5 I HN 0.584 nan 8.210 nan 0.000 0.443 6 A N 8.365 131.232 122.820 0.078 0.000 2.415 6 A HA 0.617 4.940 4.320 0.005 0.000 0.309 6 A C -0.219 177.422 177.584 0.095 0.000 1.356 6 A CA -0.138 51.951 52.037 0.087 0.000 0.998 6 A CB -0.353 18.699 19.000 0.086 0.000 1.145 6 A HN 0.671 nan 8.150 nan 0.000 0.545 7 I N 2.186 122.812 120.570 0.094 0.000 2.359 7 I HA 0.278 4.451 4.170 0.005 0.000 0.294 7 I C -0.103 176.039 176.117 0.043 0.000 0.987 7 I CA -0.424 60.921 61.300 0.074 0.000 1.225 7 I CB 1.611 39.651 38.000 0.066 0.000 1.366 7 I HN 0.617 nan 8.210 nan 0.000 0.466 8 C N 8.259 127.589 119.300 0.050 0.000 2.319 8 C HA 0.630 5.093 4.460 0.005 0.000 0.323 8 C C -0.328 174.684 174.990 0.037 0.000 1.277 8 C CA -0.547 58.475 59.018 0.006 0.000 1.517 8 C CB 0.002 27.782 27.740 0.067 0.000 2.206 8 C HN 0.794 nan 8.230 nan 0.000 0.486 9 I N 6.658 127.236 120.570 0.014 0.000 2.389 9 I HA 0.490 4.663 4.170 0.005 0.000 0.288 9 I C -1.280 174.923 176.117 0.144 0.000 0.999 9 I CA -0.403 60.938 61.300 0.068 0.000 1.129 9 I CB 0.845 38.859 38.000 0.024 0.000 1.288 9 I HN 0.890 nan 8.210 nan 0.000 0.444 10 W N 9.298 130.585 121.300 -0.021 0.000 2.295 10 W HA 0.591 5.254 4.660 0.004 0.000 0.333 10 W C -1.759 174.758 176.519 -0.004 0.000 0.990 10 W CA -0.902 56.435 57.345 -0.013 0.000 1.453 10 W CB 0.918 30.384 29.460 0.009 0.000 1.263 10 W HN 0.251 nan 8.180 nan 0.000 0.380 11 V N 6.858 126.796 119.914 0.039 0.000 2.760 11 V HA 0.424 4.547 4.120 0.005 0.000 0.309 11 V C 0.001 176.055 176.094 -0.066 0.000 1.077 11 V CA -0.375 61.858 62.300 -0.111 0.000 0.910 11 V CB 2.451 34.237 31.823 -0.062 0.000 1.008 11 V HN 0.537 nan 8.190 nan 0.000 0.424 12 E N 2.662 122.785 120.200 -0.129 0.000 2.572 12 E HA 0.194 4.548 4.350 0.005 0.000 0.220 12 E C 0.284 176.846 176.600 -0.062 0.000 0.945 12 E CA 0.100 56.463 56.400 -0.063 0.000 1.070 12 E CB 1.222 30.881 29.700 -0.068 0.000 1.090 12 E HN 0.598 nan 8.360 nan 0.000 0.506 13 S N 0.153 115.801 115.700 -0.088 0.000 2.457 13 S HA 0.145 4.618 4.470 0.005 0.000 0.289 13 S C 1.009 175.573 174.600 -0.060 0.000 1.163 13 S CA -0.406 57.749 58.200 -0.075 0.000 1.078 13 S CB 1.475 64.616 63.200 -0.098 0.000 0.987 13 S HN -0.063 nan 8.310 nan 0.000 0.482 14 T N 4.745 119.272 114.554 -0.044 0.000 2.867 14 T HA -0.008 4.346 4.350 0.005 0.000 0.268 14 T C 2.107 176.783 174.700 -0.040 0.000 1.057 14 T CA 1.409 63.489 62.100 -0.035 0.000 1.136 14 T CB -0.474 68.379 68.868 -0.024 0.000 0.874 14 T HN 0.796 nan 8.240 nan 0.000 0.466 15 A N 1.566 124.357 122.820 -0.047 0.000 1.858 15 A HA -0.032 4.291 4.320 0.005 0.000 0.216 15 A C 2.251 179.796 177.584 -0.065 0.000 1.190 15 A CA 1.254 53.260 52.037 -0.050 0.000 0.617 15 A CB -0.828 18.139 19.000 -0.055 0.000 0.827 15 A HN 0.503 nan 8.150 nan 0.000 0.443 16 I N -0.652 119.867 120.570 -0.085 0.000 2.151 16 I HA -0.271 3.902 4.170 0.005 0.000 0.243 16 I C 2.500 178.574 176.117 -0.071 0.000 1.080 16 I CA 1.559 62.802 61.300 -0.095 0.000 1.339 16 I CB -0.426 37.503 38.000 -0.117 0.000 1.039 16 I HN 0.444 nan 8.210 nan 0.000 0.409 17 L N 0.834 122.021 121.223 -0.060 0.000 1.989 17 L HA -0.265 4.078 4.340 0.005 0.000 0.211 17 L C 2.528 179.375 176.870 -0.038 0.000 1.071 17 L CA 1.919 56.732 54.840 -0.044 0.000 0.749 17 L CB -0.763 41.275 42.059 -0.034 0.000 0.890 17 L HN 0.224 nan 8.230 nan 0.000 0.431 18 Q N -0.664 119.115 119.800 -0.034 0.000 2.124 18 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 18 Q C 1.876 177.860 176.000 -0.028 0.000 0.977 18 Q CA 1.627 57.414 55.803 -0.026 0.000 0.850 18 Q CB -0.254 28.471 28.738 -0.021 0.000 0.901 18 Q HN 0.581 nan 8.270 nan 0.000 0.429 19 D N -0.018 120.361 120.400 -0.035 0.000 2.104 19 D HA -0.150 4.493 4.640 0.005 0.000 0.194 19 D C 1.906 178.182 176.300 -0.039 0.000 0.994 19 D CA 1.014 54.994 54.000 -0.035 0.000 0.830 19 D CB -0.317 40.455 40.800 -0.046 0.000 0.959 19 D HN 0.293 nan 8.370 nan 0.000 0.452 20 C N 0.563 119.835 119.300 -0.048 0.000 2.446 20 C HA -0.079 4.384 4.460 0.005 0.000 0.277 20 C C 2.686 177.642 174.990 -0.057 0.000 1.275 20 C CA 0.317 59.300 59.018 -0.058 0.000 1.727 20 C CB -0.882 26.825 27.740 -0.055 0.000 2.010 20 C HN 0.412 nan 8.230 nan 0.000 0.486 21 Q N 0.331 120.107 119.800 -0.039 0.000 2.084 21 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 21 Q C 2.371 178.358 176.000 -0.021 0.000 0.978 21 Q CA 1.466 57.253 55.803 -0.026 0.000 0.844 21 Q CB -0.230 28.498 28.738 -0.017 0.000 0.898 21 Q HN 0.603 nan 8.270 nan 0.000 0.426 22 R N 0.469 120.956 120.500 -0.021 0.000 2.073 22 R HA -0.122 4.221 4.340 0.005 0.000 0.234 22 R C 2.171 178.460 176.300 -0.019 0.000 1.134 22 R CA 1.415 57.508 56.100 -0.012 0.000 0.952 22 R CB -0.319 29.976 30.300 -0.008 0.000 0.850 22 R HN 0.261 nan 8.270 nan 0.000 0.433 23 A N 0.192 122.988 122.820 -0.039 0.000 1.930 23 A HA -0.039 4.284 4.320 0.005 0.000 0.217 23 A C 1.550 179.060 177.584 -0.124 0.000 1.175 23 A CA 1.030 53.030 52.037 -0.062 0.000 0.627 23 A CB -0.215 18.743 19.000 -0.069 0.000 0.815 23 A HN 0.319 nan 8.150 nan 0.000 0.443 24 L N 0.883 122.016 121.223 -0.150 0.000 2.912 24 L HA 0.100 4.443 4.340 0.005 0.000 0.240 24 L C 1.866 178.744 176.870 0.013 0.000 1.262 24 L CA 0.391 55.097 54.840 -0.224 0.000 1.058 24 L CB 0.067 41.943 42.059 -0.306 0.000 1.383 24 L HN 0.465 nan 8.230 nan 0.000 0.512 25 S N -0.322 115.399 115.700 0.034 0.000 2.406 25 S HA 0.016 4.489 4.470 0.005 0.000 0.228 25 S C 1.317 175.980 174.600 0.106 0.000 1.020 25 S CA 0.268 58.505 58.200 0.061 0.000 0.965 25 S CB -0.084 63.137 63.200 0.035 0.000 0.798 25 S HN 0.368 nan 8.310 nan 0.000 0.488 26 A N 2.752 125.669 122.820 0.162 0.000 2.561 26 A HA 0.210 4.533 4.320 0.005 0.000 0.234 26 A C 0.864 178.514 177.584 0.110 0.000 1.055 26 A CA 0.311 52.432 52.037 0.140 0.000 0.756 26 A CB -0.095 19.005 19.000 0.166 0.000 0.986 26 A HN 0.616 nan 8.150 nan 0.000 0.505 27 D N 0.821 121.231 120.400 0.017 0.000 2.363 27 D HA -0.101 4.542 4.640 0.005 0.000 0.226 27 D C 1.375 177.620 176.300 -0.093 0.000 1.020 27 D CA 0.618 54.611 54.000 -0.012 0.000 0.892 27 D CB -0.144 40.649 40.800 -0.012 0.000 0.900 27 D HN 0.679 nan 8.370 nan 0.000 0.531 28 R N -0.312 120.048 120.500 -0.234 0.000 2.189 28 R HA -0.061 4.282 4.340 0.005 0.000 0.223 28 R C -0.286 175.697 176.300 -0.528 0.000 1.092 28 R CA 0.641 56.469 56.100 -0.452 0.000 0.989 28 R CB -0.132 29.747 30.300 -0.702 0.000 0.876 28 R HN 0.178 nan 8.270 nan 0.000 0.457 29 Y N 0.942 121.235 120.300 -0.012 0.000 2.328 29 Y HA 0.368 4.921 4.550 0.005 0.000 0.337 29 Y C -0.338 175.559 175.900 -0.005 0.000 1.008 29 Y CA -1.088 57.006 58.100 -0.009 0.000 1.129 29 Y CB 1.521 39.972 38.460 -0.015 0.000 1.185 29 Y HN -0.088 nan 8.280 nan 0.000 0.476 30 Q N 3.720 123.596 119.800 0.127 0.000 2.347 30 Q HA 0.373 4.716 4.340 0.005 0.000 0.262 30 Q C -1.336 174.706 176.000 0.070 0.000 0.980 30 Q CA -0.790 55.059 55.803 0.077 0.000 0.867 30 Q CB 2.223 30.992 28.738 0.053 0.000 1.242 30 Q HN 0.612 nan 8.270 nan 0.000 0.453 31 L N 2.814 124.063 121.223 0.042 0.000 2.282 31 L HA 0.305 4.648 4.340 0.005 0.000 0.288 31 L C -0.079 176.767 176.870 -0.041 0.000 1.033 31 L CA -0.329 54.516 54.840 0.009 0.000 0.807 31 L CB 1.500 43.562 42.059 0.005 0.000 1.209 31 L HN 0.442 nan 8.230 nan 0.000 0.423 32 Q N 2.724 122.469 119.800 -0.091 0.000 2.325 32 Q HA 0.588 4.931 4.340 0.005 0.000 0.262 32 Q C -1.520 174.355 176.000 -0.207 0.000 0.968 32 Q CA -0.412 55.260 55.803 -0.219 0.000 0.877 32 Q CB 1.711 30.186 28.738 -0.438 0.000 1.253 32 Q HN 0.404 nan 8.270 nan 0.000 0.448 33 V N 4.376 124.185 119.914 -0.175 0.000 2.370 33 V HA 0.452 4.575 4.120 0.005 0.000 0.279 33 V C -0.617 175.407 176.094 -0.118 0.000 1.029 33 V CA -0.752 61.485 62.300 -0.104 0.000 0.870 33 V CB 1.227 33.018 31.823 -0.054 0.000 0.984 33 V HN 0.910 nan 8.190 nan 0.000 0.451 34 C N 4.177 123.444 119.300 -0.055 0.000 2.298 34 C HA 0.417 4.880 4.460 0.005 0.000 0.323 34 C C 1.297 176.369 174.990 0.137 0.000 1.284 34 C CA -0.655 58.347 59.018 -0.027 0.000 1.577 34 C CB 0.487 28.174 27.740 -0.087 0.000 2.249 34 C HN 0.986 nan 8.230 nan 0.000 0.497 35 E N 1.172 121.431 120.200 0.099 0.000 2.474 35 E HA 0.083 4.436 4.350 0.005 0.000 0.195 35 E C 0.621 177.364 176.600 0.239 0.000 1.039 35 E CA 0.192 56.686 56.400 0.158 0.000 0.881 35 E CB 0.319 30.063 29.700 0.073 0.000 0.970 35 E HN 0.755 nan 8.360 nan 0.000 0.486 36 S N -1.825 113.982 115.700 0.179 0.000 2.596 36 S HA 0.473 4.946 4.470 0.005 0.000 0.270 36 S C 0.977 175.397 174.600 -0.300 0.000 1.155 36 S CA -0.515 57.783 58.200 0.162 0.000 0.827 36 S CB 1.210 64.449 63.200 0.064 0.000 1.130 36 S HN 0.003 nan 8.310 nan 0.000 0.467 37 G N 0.756 109.378 108.800 -0.297 0.000 2.418 37 G HA2 -0.115 3.848 3.960 0.005 0.000 0.217 37 G HA3 -0.115 3.848 3.960 0.005 0.000 0.217 37 G C 1.047 175.637 174.900 -0.516 0.000 1.158 37 G CA 0.713 45.323 45.100 -0.817 0.000 0.771 37 G HN 0.755 nan 8.290 nan 0.000 0.545 38 E N -0.219 119.833 120.200 -0.247 0.000 2.150 38 E HA -0.008 4.345 4.350 0.005 0.000 0.193 38 E C 2.398 178.909 176.600 -0.148 0.000 0.985 38 E CA 0.403 56.707 56.400 -0.160 0.000 0.814 38 E CB -0.221 29.432 29.700 -0.078 0.000 0.752 38 E HN 0.439 nan 8.360 nan 0.000 0.466 39 M N 0.326 119.832 119.600 -0.155 0.000 2.229 39 M HA -0.141 4.342 4.480 0.005 0.000 0.264 39 M C 2.242 178.468 176.300 -0.124 0.000 1.063 39 M CA 0.720 55.957 55.300 -0.105 0.000 1.114 39 M CB 0.048 32.601 32.600 -0.079 0.000 1.387 39 M HN 0.081 nan 8.290 nan 0.000 0.420 40 L N 0.266 121.317 121.223 -0.286 0.000 2.044 40 L HA -0.150 4.193 4.340 0.005 0.000 0.205 40 L C 1.896 178.680 176.870 -0.144 0.000 1.075 40 L CA 1.499 56.185 54.840 -0.258 0.000 0.747 40 L CB -0.706 41.021 42.059 -0.553 0.000 0.903 40 L HN 0.171 nan 8.230 nan 0.000 0.435 41 L N 0.106 121.199 121.223 -0.217 0.000 2.042 41 L HA -0.215 4.128 4.340 0.005 0.000 0.210 41 L C 2.610 179.450 176.870 -0.050 0.000 1.076 41 L CA 1.948 56.708 54.840 -0.133 0.000 0.749 41 L CB -1.269 40.699 42.059 -0.151 0.000 0.893 41 L HN 0.525 nan 8.230 nan 0.000 0.432 42 E N -1.568 118.613 120.200 -0.030 0.000 2.031 42 E HA -0.291 4.062 4.350 0.005 0.000 0.193 42 E C 2.328 178.974 176.600 0.078 0.000 0.994 42 E CA 1.290 57.700 56.400 0.017 0.000 0.800 42 E CB -0.303 29.410 29.700 0.022 0.000 0.752 42 E HN 0.443 nan 8.360 nan 0.000 0.447 43 Y N 0.523 120.812 120.300 -0.018 0.000 2.145 43 Y HA -0.193 4.360 4.550 0.005 0.000 0.286 43 Y C 2.001 177.961 175.900 0.099 0.000 1.145 43 Y CA 1.891 60.006 58.100 0.024 0.000 1.148 43 Y CB -0.505 37.894 38.460 -0.103 0.000 0.981 43 Y HN 0.140 nan 8.280 nan 0.000 0.507 44 A N -0.356 122.506 122.820 0.070 0.000 2.015 44 A HA -0.188 4.135 4.320 0.005 0.000 0.219 44 A C 2.077 179.639 177.584 -0.036 0.000 1.163 44 A CA 1.649 53.690 52.037 0.007 0.000 0.646 44 A CB -0.604 18.426 19.000 0.050 0.000 0.806 44 A HN 0.657 nan 8.150 nan 0.000 0.448 45 Q N -1.289 118.493 119.800 -0.030 0.000 2.187 45 Q HA -0.077 4.266 4.340 0.005 0.000 0.199 45 Q C 2.277 178.236 176.000 -0.068 0.000 0.957 45 Q CA 1.711 57.492 55.803 -0.036 0.000 0.857 45 Q CB -0.077 28.646 28.738 -0.025 0.000 0.929 45 Q HN 0.802 nan 8.270 nan 0.000 0.453 46 T N -1.631 112.863 114.554 -0.099 0.000 2.818 46 T HA -0.097 4.256 4.350 0.005 0.000 0.246 46 T C 0.691 175.218 174.700 -0.289 0.000 1.036 46 T CA 0.650 62.628 62.100 -0.203 0.000 1.160 46 T CB -0.243 68.461 68.868 -0.274 0.000 0.869 46 T HN 0.256 nan 8.240 nan 0.000 0.419 47 H N 1.352 120.212 119.070 -0.350 0.000 3.262 47 H HA 0.405 4.964 4.556 0.004 0.000 0.270 47 H C 1.825 177.014 175.328 -0.233 0.000 1.431 47 H CA -0.163 55.663 56.048 -0.369 0.000 1.237 47 H CB -0.352 28.955 29.762 -0.758 0.000 1.443 47 H HN 0.373 nan 8.280 nan 0.000 0.609 48 R N 0.133 120.587 120.500 -0.077 0.000 2.105 48 R HA -0.105 4.238 4.340 0.005 0.000 0.239 48 R C 0.441 176.731 176.300 -0.016 0.000 1.135 48 R CA 1.395 57.474 56.100 -0.035 0.000 0.967 48 R CB 0.225 30.506 30.300 -0.033 0.000 0.861 48 R HN 0.411 nan 8.270 nan 0.000 0.442 49 D N -0.442 119.944 120.400 -0.023 0.000 2.340 49 D HA 0.006 4.649 4.640 0.005 0.000 0.217 49 D C 0.462 176.767 176.300 0.008 0.000 1.081 49 D CA 0.454 54.449 54.000 -0.009 0.000 0.842 49 D CB 0.671 41.462 40.800 -0.016 0.000 0.934 49 D HN 0.232 nan 8.370 nan 0.000 0.511 50 Q N 0.135 119.950 119.800 0.024 0.000 2.157 50 Q HA 0.333 4.676 4.340 0.005 0.000 0.229 50 Q C -0.211 175.845 176.000 0.093 0.000 0.827 50 Q CA 0.026 55.867 55.803 0.065 0.000 1.055 50 Q CB 1.352 30.155 28.738 0.108 0.000 1.157 50 Q HN 0.166 nan 8.270 nan 0.000 0.482 51 I N 0.456 121.067 120.570 0.069 0.000 2.439 51 I HA 0.188 4.361 4.170 0.005 0.000 0.283 51 I C -0.023 176.114 176.117 0.033 0.000 1.023 51 I CA -0.448 60.904 61.300 0.086 0.000 1.100 51 I CB 1.739 39.807 38.000 0.113 0.000 1.238 51 I HN -0.050 nan 8.210 nan 0.000 0.445 52 D N 3.222 123.645 120.400 0.038 0.000 2.240 52 D HA 0.042 4.686 4.640 0.005 0.000 0.206 52 D C 0.161 176.454 176.300 -0.011 0.000 0.963 52 D CA 0.965 54.969 54.000 0.006 0.000 0.863 52 D CB 0.598 41.418 40.800 0.034 0.000 0.973 52 D HN 0.406 nan 8.370 nan 0.000 0.501 53 C N 0.843 120.163 119.300 0.034 0.000 2.811 53 C HA 0.479 4.942 4.460 0.005 0.000 0.352 53 C C -1.348 173.693 174.990 0.085 0.000 1.098 53 C CA -0.915 58.131 59.018 0.047 0.000 1.295 53 C CB 0.051 27.826 27.740 0.058 0.000 1.758 53 C HN 0.085 nan 8.230 nan 0.000 0.488 54 L N 5.713 127.009 121.223 0.122 0.000 2.289 54 L HA 0.610 4.953 4.340 0.005 0.000 0.285 54 L C -0.394 176.562 176.870 0.143 0.000 1.049 54 L CA -0.420 54.510 54.840 0.150 0.000 0.804 54 L CB 1.411 43.595 42.059 0.209 0.000 1.195 54 L HN 0.600 nan 8.230 nan 0.000 0.428 55 I N 5.344 125.986 120.570 0.118 0.000 2.354 55 I HA 0.341 4.514 4.170 0.005 0.000 0.286 55 I C -0.731 175.461 176.117 0.125 0.000 1.007 55 I CA -0.286 61.073 61.300 0.098 0.000 1.167 55 I CB 1.207 39.233 38.000 0.044 0.000 1.320 55 I HN 0.347 nan 8.210 nan 0.000 0.458 56 L N 7.016 128.329 121.223 0.149 0.000 2.349 56 L HA 0.513 4.856 4.340 0.005 0.000 0.278 56 L C -0.394 176.488 176.870 0.021 0.000 0.996 56 L CA -1.035 53.919 54.840 0.191 0.000 0.825 56 L CB 1.846 44.146 42.059 0.402 0.000 1.243 56 L HN 0.213 nan 8.230 nan 0.000 0.412 57 V N 2.569 122.366 119.914 -0.195 0.000 2.470 57 V HA 0.116 4.239 4.120 0.005 0.000 0.276 57 V C 1.296 177.024 176.094 -0.609 0.000 1.040 57 V CA 0.252 62.341 62.300 -0.351 0.000 1.008 57 V CB 1.041 32.644 31.823 -0.367 0.000 0.990 57 V HN 1.013 nan 8.190 nan 0.000 0.477 58 A N 4.670 127.042 122.820 -0.746 0.000 2.015 58 A HA 0.019 4.342 4.320 0.005 0.000 0.219 58 A C 2.192 179.169 177.584 -1.012 0.000 1.163 58 A CA 1.593 52.776 52.037 -1.424 0.000 0.646 58 A CB -0.232 18.215 19.000 -0.922 0.000 0.806 58 A HN 1.081 nan 8.150 nan 0.000 0.448 59 A N -0.198 122.282 122.820 -0.567 0.000 2.206 59 A HA 0.079 4.402 4.320 0.005 0.000 0.211 59 A C 0.646 178.056 177.584 -0.289 0.000 1.158 59 A CA -0.115 51.712 52.037 -0.349 0.000 0.761 59 A CB -0.456 18.392 19.000 -0.253 0.000 0.801 59 A HN 0.467 nan 8.150 nan 0.000 0.473 60 N N 1.408 119.856 118.700 -0.420 0.000 2.356 60 N HA 0.167 4.910 4.740 0.005 0.000 0.252 60 N C -2.771 172.696 175.510 -0.073 0.000 1.241 60 N CA -1.055 51.753 53.050 -0.403 0.000 0.861 60 N CB -0.089 37.719 38.487 -1.131 0.000 1.075 60 N HN 0.090 nan 8.380 nan 0.000 0.461 61 P HA -0.050 nan 4.420 nan 0.000 0.261 61 P C -0.084 177.397 177.300 0.302 0.000 1.173 61 P CA 0.619 63.815 63.100 0.160 0.000 0.760 61 P CB 0.340 32.132 31.700 0.153 0.000 0.783 62 S N 0.677 116.513 115.700 0.227 0.000 3.587 62 S HA -0.247 4.226 4.470 0.005 0.000 0.337 62 S C 0.776 175.570 174.600 0.324 0.000 1.119 62 S CA 0.562 58.895 58.200 0.222 0.000 0.976 62 S CB -2.232 61.062 63.200 0.156 0.000 0.922 62 S HN 0.596 nan 8.310 nan 0.000 0.503 63 F N 1.720 121.794 119.950 0.205 0.000 2.065 63 F HA -0.246 4.284 4.527 0.005 0.000 0.298 63 F C 2.412 178.300 175.800 0.147 0.000 1.112 63 F CA 2.318 60.448 58.000 0.216 0.000 1.212 63 F CB -0.170 38.845 39.000 0.024 0.000 0.975 63 F HN 0.309 nan 8.300 nan 0.000 0.476 64 R N 0.231 120.801 120.500 0.117 0.000 2.096 64 R HA -0.221 4.122 4.340 0.005 0.000 0.240 64 R C 2.348 178.599 176.300 -0.083 0.000 1.139 64 R CA 1.547 57.637 56.100 -0.017 0.000 0.952 64 R CB -0.755 29.585 30.300 0.066 0.000 0.854 64 R HN 0.443 nan 8.270 nan 0.000 0.436 65 A N -0.061 122.748 122.820 -0.019 0.000 1.930 65 A HA -0.084 4.239 4.320 0.005 0.000 0.217 65 A C 2.265 179.803 177.584 -0.077 0.000 1.175 65 A CA 1.385 53.403 52.037 -0.032 0.000 0.627 65 A CB -0.413 18.593 19.000 0.010 0.000 0.815 65 A HN 0.224 nan 8.150 nan 0.000 0.443 66 V N -0.400 119.458 119.914 -0.094 0.000 2.295 66 V HA -0.224 3.899 4.120 0.005 0.000 0.246 66 V C 2.578 178.525 176.094 -0.244 0.000 1.049 66 V CA 2.014 64.203 62.300 -0.186 0.000 1.024 66 V CB -0.756 30.910 31.823 -0.261 0.000 0.648 66 V HN 0.366 nan 8.190 nan 0.000 0.447 67 V N -0.612 119.098 119.914 -0.340 0.000 2.343 67 V HA -0.341 3.782 4.120 0.005 0.000 0.247 67 V C 2.406 178.377 176.094 -0.205 0.000 1.051 67 V CA 2.300 64.354 62.300 -0.411 0.000 1.036 67 V CB -0.640 30.837 31.823 -0.576 0.000 0.654 67 V HN 0.561 nan 8.190 nan 0.000 0.451 68 Q N -0.501 119.193 119.800 -0.177 0.000 2.084 68 Q HA -0.306 4.037 4.340 0.005 0.000 0.202 68 Q C 2.345 178.266 176.000 -0.132 0.000 0.978 68 Q CA 2.244 57.933 55.803 -0.191 0.000 0.844 68 Q CB -0.112 28.497 28.738 -0.215 0.000 0.898 68 Q HN 0.734 nan 8.270 nan 0.000 0.426 69 Q N 0.032 119.799 119.800 -0.054 0.000 2.084 69 Q HA -0.168 4.176 4.340 0.005 0.000 0.202 69 Q C 1.914 177.946 176.000 0.052 0.000 0.978 69 Q CA 1.413 57.241 55.803 0.042 0.000 0.844 69 Q CB -0.135 28.602 28.738 -0.002 0.000 0.898 69 Q HN 0.438 nan 8.270 nan 0.000 0.426 70 L N -0.389 120.823 121.223 -0.019 0.000 2.042 70 L HA -0.281 4.062 4.340 0.005 0.000 0.210 70 L C 2.612 179.555 176.870 0.122 0.000 1.076 70 L CA 1.189 56.039 54.840 0.017 0.000 0.749 70 L CB -0.521 41.486 42.059 -0.086 0.000 0.893 70 L HN 0.461 nan 8.230 nan 0.000 0.432 71 C N -1.165 118.215 119.300 0.132 0.000 2.453 71 C HA -0.134 4.329 4.460 0.005 0.000 0.277 71 C C 2.675 177.785 174.990 0.201 0.000 1.262 71 C CA -0.013 59.104 59.018 0.165 0.000 1.718 71 C CB -0.847 26.954 27.740 0.102 0.000 2.031 71 C HN 0.408 nan 8.230 nan 0.000 0.480 72 F N 1.328 121.305 119.950 0.045 0.000 2.126 72 F HA -0.096 4.434 4.527 0.004 0.000 0.299 72 F C 2.456 178.268 175.800 0.020 0.000 1.096 72 F CA 1.478 59.494 58.000 0.026 0.000 1.255 72 F CB -0.839 38.168 39.000 0.012 0.000 0.997 72 F HN 0.255 nan 8.300 nan 0.000 0.479 73 E N -0.300 120.030 120.200 0.217 0.000 2.482 73 E HA 0.056 4.409 4.350 0.005 0.000 0.196 73 E C 1.845 178.500 176.600 0.091 0.000 1.047 73 E CA 0.704 57.168 56.400 0.107 0.000 0.869 73 E CB -0.533 29.209 29.700 0.070 0.000 0.836 73 E HN 0.444 nan 8.360 nan 0.000 0.520 74 G N 0.644 109.517 108.800 0.121 0.000 2.148 74 G HA2 -0.275 3.688 3.960 0.005 0.000 0.254 74 G HA3 -0.275 3.688 3.960 0.005 0.000 0.254 74 G C 0.377 175.333 174.900 0.093 0.000 0.981 74 G CA 0.433 45.593 45.100 0.100 0.000 0.670 74 G HN 0.160 nan 8.290 nan 0.000 0.528 75 V N 1.154 121.132 119.914 0.107 0.000 2.326 75 V HA 0.444 4.568 4.120 0.005 0.000 0.249 75 V C 0.422 176.635 176.094 0.197 0.000 1.114 75 V CA -0.186 62.182 62.300 0.112 0.000 1.028 75 V CB 1.168 33.043 31.823 0.087 0.000 1.170 75 V HN 0.310 nan 8.190 nan 0.000 0.494 76 V N 6.269 126.263 119.914 0.133 0.000 2.380 76 V HA 0.598 4.721 4.120 0.005 0.000 0.286 76 V C -0.171 175.864 176.094 -0.098 0.000 1.015 76 V CA -0.513 61.833 62.300 0.077 0.000 0.834 76 V CB 1.777 33.611 31.823 0.018 0.000 1.009 76 V HN 0.630 nan 8.190 nan 0.000 0.428 77 V N 3.164 122.976 119.914 -0.169 0.000 3.102 77 V HA 0.801 4.924 4.120 0.005 0.000 0.312 77 V C -2.879 172.914 176.094 -0.501 0.000 1.135 77 V CA -3.178 58.831 62.300 -0.486 0.000 1.022 77 V CB 2.231 33.953 31.823 -0.168 0.000 1.056 77 V HN 0.542 nan 8.190 nan 0.000 0.436 78 P HA 0.398 nan 4.420 nan 0.000 0.264 78 P C -0.557 176.813 177.300 0.116 0.000 1.179 78 P CA 0.783 63.783 63.100 -0.167 0.000 0.763 78 P CB 0.443 32.052 31.700 -0.152 0.000 0.806 79 A N 3.422 126.372 122.820 0.216 0.000 2.547 79 A HA 0.669 4.992 4.320 0.005 0.000 0.297 79 A C -1.141 176.510 177.584 0.111 0.000 1.056 79 A CA -0.557 51.605 52.037 0.210 0.000 0.688 79 A CB 1.039 20.270 19.000 0.386 0.000 1.282 79 A HN 0.402 nan 8.150 nan 0.000 0.400 80 I N 2.213 122.853 120.570 0.116 0.000 2.355 80 I HA 0.354 4.527 4.170 0.005 0.000 0.288 80 I C -0.671 175.519 176.117 0.121 0.000 0.999 80 I CA -0.885 60.464 61.300 0.083 0.000 1.163 80 I CB 1.848 39.881 38.000 0.054 0.000 1.316 80 I HN 0.331 nan 8.210 nan 0.000 0.454 81 V N 7.591 127.595 119.914 0.150 0.000 2.364 81 V HA 0.234 4.357 4.120 0.005 0.000 0.272 81 V C 0.197 176.340 176.094 0.083 0.000 1.036 81 V CA -0.585 61.822 62.300 0.179 0.000 0.880 81 V CB 1.530 33.544 31.823 0.318 0.000 0.991 81 V HN 0.370 nan 8.190 nan 0.000 0.460 82 V N 5.486 125.388 119.914 -0.020 0.000 2.407 82 V HA 0.808 4.931 4.120 0.005 0.000 0.278 82 V C 0.896 176.900 176.094 -0.151 0.000 1.037 82 V CA 0.655 62.912 62.300 -0.073 0.000 0.900 82 V CB 0.485 32.254 31.823 -0.091 0.000 0.983 82 V HN 1.278 nan 8.190 nan 0.000 0.459 83 G N 4.457 113.179 108.800 -0.129 0.000 2.796 83 G HA2 -0.151 3.812 3.960 0.005 0.000 0.226 83 G HA3 -0.151 3.812 3.960 0.005 0.000 0.226 83 G C -0.676 174.100 174.900 -0.207 0.000 1.381 83 G CA 0.030 45.033 45.100 -0.161 0.000 0.867 83 G HN 0.749 nan 8.290 nan 0.000 0.552 94 A N 1.689 124.383 122.820 -0.210 0.000 2.302 94 A HA 0.572 4.895 4.320 0.005 0.000 0.285 94 A C 0.804 178.170 177.584 -0.363 0.000 1.105 94 A CA -0.364 51.453 52.037 -0.368 0.000 0.816 94 A CB 0.916 19.547 19.000 -0.616 0.000 1.067 94 A HN 0.487 nan 8.150 nan 0.000 0.489 95 K N -0.306 119.937 120.400 -0.261 0.000 2.391 95 K HA 0.118 4.441 4.320 0.005 0.000 0.197 95 K C 0.185 176.750 176.600 -0.058 0.000 1.087 95 K CA 0.661 56.878 56.287 -0.116 0.000 1.012 95 K CB 0.382 32.843 32.500 -0.065 0.000 0.925 95 K HN 0.908 nan 8.250 nan 0.000 0.547 96 E N -0.068 120.076 120.200 -0.094 0.000 2.245 96 E HA 0.079 4.432 4.350 0.005 0.000 0.199 96 E C -1.061 175.614 176.600 0.126 0.000 0.951 96 E CA -0.677 55.748 56.400 0.042 0.000 0.866 96 E CB 0.007 29.724 29.700 0.027 0.000 2.026 96 E HN -0.182 nan 8.360 nan 0.000 0.436 97 Q N 1.386 121.255 119.800 0.116 0.000 2.837 97 Q HA 0.300 4.643 4.340 0.005 0.000 0.235 97 Q C 0.624 176.720 176.000 0.161 0.000 1.348 97 Q CA 0.252 56.138 55.803 0.137 0.000 0.990 97 Q CB -0.152 28.640 28.738 0.089 0.000 1.570 97 Q HN 0.483 nan 8.270 nan 0.000 0.575 98 L N -0.468 120.899 121.223 0.239 0.000 2.202 98 L HA 0.075 4.418 4.340 0.005 0.000 0.205 98 L C 1.407 178.447 176.870 0.283 0.000 1.083 98 L CA 1.033 56.051 54.840 0.296 0.000 0.790 98 L CB -0.106 42.220 42.059 0.445 0.000 0.942 98 L HN 0.678 nan 8.230 nan 0.000 0.452 99 Y N -0.624 119.727 120.300 0.085 0.000 3.011 99 Y HA 0.073 4.627 4.550 0.006 0.000 0.231 99 Y C 0.580 176.541 175.900 0.101 0.000 0.983 99 Y CA -0.411 57.710 58.100 0.036 0.000 1.429 99 Y CB 0.815 39.284 38.460 0.016 0.000 1.491 99 Y HN 0.236 nan 8.280 nan 0.000 0.444 100 H N -1.902 117.124 119.070 -0.073 0.000 2.966 100 H HA 0.320 4.880 4.556 0.007 0.000 0.330 100 H C 0.422 175.717 175.328 -0.055 0.000 1.292 100 H CA -0.416 55.548 56.048 -0.141 0.000 1.127 100 H CB 1.095 30.669 29.762 -0.313 0.000 1.863 100 H HN -0.025 nan 8.280 nan 0.000 0.543 101 S N -0.574 115.214 115.700 0.146 0.000 2.561 101 S HA 0.089 4.562 4.470 0.005 0.000 0.225 101 S C 1.468 176.109 174.600 0.068 0.000 0.977 101 S CA 0.295 58.533 58.200 0.064 0.000 0.926 101 S CB -0.438 62.781 63.200 0.033 0.000 0.769 101 S HN 0.792 nan 8.310 nan 0.000 0.533 102 A N 1.407 124.377 122.820 0.250 0.000 2.387 102 A HA 0.279 4.602 4.320 0.005 0.000 0.234 102 A C 0.716 178.344 177.584 0.073 0.000 1.253 102 A CA -0.305 51.854 52.037 0.205 0.000 0.894 102 A CB -0.329 18.855 19.000 0.307 0.000 0.963 102 A HN 0.784 nan 8.150 nan 0.000 0.508 103 E N 0.270 120.320 120.200 -0.250 0.000 2.373 103 E HA 0.330 4.683 4.350 0.005 0.000 0.267 103 E C -1.139 175.273 176.600 -0.313 0.000 1.032 103 E CA -0.442 55.742 56.400 -0.359 0.000 0.889 103 E CB 0.604 30.038 29.700 -0.444 0.000 0.984 103 E HN 0.125 nan 8.360 nan 0.000 0.425 104 L N 3.281 124.385 121.223 -0.199 0.000 2.325 104 L HA 0.277 4.620 4.340 0.005 0.000 0.279 104 L C -0.524 176.245 176.870 -0.169 0.000 1.054 104 L CA -0.259 54.472 54.840 -0.182 0.000 0.804 104 L CB 1.255 43.290 42.059 -0.039 0.000 1.200 104 L HN 0.612 nan 8.230 nan 0.000 0.436 105 H N 4.313 123.389 119.070 0.009 0.000 2.476 105 H HA 0.631 5.191 4.556 0.006 0.000 0.328 105 H C -0.905 174.419 175.328 -0.006 0.000 1.073 105 H CA -0.688 55.359 56.048 -0.002 0.000 1.229 105 H CB 1.251 31.009 29.762 -0.007 0.000 1.432 105 H HN 0.349 nan 8.280 nan 0.000 0.477 106 L N 2.116 123.404 121.223 0.109 0.000 2.381 106 L HA 0.487 4.830 4.340 0.005 0.000 0.268 106 L C 0.639 177.515 176.870 0.009 0.000 0.997 106 L CA -1.001 53.867 54.840 0.047 0.000 0.818 106 L CB 2.230 44.304 42.059 0.025 0.000 1.310 106 L HN 0.731 nan 8.230 nan 0.000 0.416 107 G N 0.947 109.748 108.800 0.002 0.000 2.507 107 G HA2 0.341 4.304 3.960 0.005 0.000 0.271 107 G HA3 0.341 4.304 3.960 0.005 0.000 0.271 107 G C 1.017 175.884 174.900 -0.055 0.000 1.189 107 G CA -0.541 44.545 45.100 -0.024 0.000 0.859 107 G HN 0.825 nan 8.290 nan 0.000 0.542 108 I N -1.950 118.546 120.570 -0.123 0.000 2.657 108 I HA -0.110 4.063 4.170 0.005 0.000 0.261 108 I C 1.150 177.092 176.117 -0.291 0.000 1.212 108 I CA 1.127 62.292 61.300 -0.226 0.000 1.453 108 I CB -0.150 37.661 38.000 -0.315 0.000 1.092 108 I HN 0.376 nan 8.210 nan 0.000 0.452 109 H N 1.406 120.458 119.070 -0.030 0.000 2.549 109 H HA 0.284 4.843 4.556 0.005 0.000 0.279 109 H C 0.386 175.704 175.328 -0.016 0.000 1.018 109 H CA 0.177 56.211 56.048 -0.023 0.000 1.175 109 H CB 0.312 30.060 29.762 -0.023 0.000 1.485 109 H HN 0.639 nan 8.280 nan 0.000 0.543 110 Q N 0.804 120.641 119.800 0.060 0.000 2.263 110 Q HA 0.251 4.594 4.340 0.005 0.000 0.337 110 Q C 0.815 176.829 176.000 0.022 0.000 0.906 110 Q CA -0.064 55.764 55.803 0.042 0.000 1.124 110 Q CB 0.903 29.662 28.738 0.035 0.000 1.255 110 Q HN 0.312 nan 8.270 nan 0.000 0.435 111 L N -0.834 120.397 121.223 0.012 0.000 2.638 111 L HA 0.132 4.475 4.340 0.005 0.000 0.232 111 L C 2.068 178.939 176.870 0.002 0.000 1.099 111 L CA 0.176 55.013 54.840 -0.006 0.000 0.883 111 L CB 0.215 42.253 42.059 -0.035 0.000 1.136 111 L HN 0.341 nan 8.230 nan 0.000 0.492 112 E N 0.926 121.138 120.200 0.021 0.000 2.160 112 E HA -0.207 4.146 4.350 0.005 0.000 0.195 112 E C 0.897 177.524 176.600 0.045 0.000 0.991 112 E CA 1.015 57.431 56.400 0.027 0.000 0.810 112 E CB 0.342 30.062 29.700 0.035 0.000 0.742 112 E HN 0.394 nan 8.360 nan 0.000 0.466 113 Q N 0.425 120.267 119.800 0.070 0.000 2.268 113 Q HA 0.054 4.397 4.340 0.005 0.000 0.289 113 Q C 1.229 177.311 176.000 0.137 0.000 0.893 113 Q CA -0.227 55.670 55.803 0.158 0.000 1.057 113 Q CB 0.783 29.634 28.738 0.190 0.000 1.173 113 Q HN 0.235 nan 8.270 nan 0.000 0.449 114 L N 1.903 123.137 121.223 0.018 0.000 2.089 114 L HA -0.146 4.197 4.340 0.005 0.000 0.213 114 L C -0.875 175.925 176.870 -0.116 0.000 1.079 114 L CA 2.099 56.909 54.840 -0.050 0.000 0.758 114 L CB -1.375 40.620 42.059 -0.106 0.000 0.891 114 L HN 0.146 nan 8.230 nan 0.000 0.433 115 P HA -0.224 nan 4.420 nan 0.000 0.216 115 P C 1.269 178.454 177.300 -0.190 0.000 1.154 115 P CA 1.726 64.650 63.100 -0.294 0.000 0.865 115 P CB -0.169 31.334 31.700 -0.328 0.000 0.789 116 Y N -0.495 119.815 120.300 0.016 0.000 2.242 116 Y HA -0.149 4.404 4.550 0.005 0.000 0.291 116 Y C 2.540 178.456 175.900 0.027 0.000 1.137 116 Y CA 1.028 59.148 58.100 0.033 0.000 1.181 116 Y CB -1.017 37.459 38.460 0.026 0.000 0.989 116 Y HN -0.003 nan 8.280 nan 0.000 0.527 117 Q N -0.433 119.453 119.800 0.144 0.000 2.172 117 Q HA -0.080 4.263 4.340 0.005 0.000 0.200 117 Q C 2.497 178.530 176.000 0.055 0.000 0.964 117 Q CA 1.006 56.860 55.803 0.084 0.000 0.855 117 Q CB -0.745 28.027 28.738 0.058 0.000 0.918 117 Q HN 0.405 nan 8.270 nan 0.000 0.444 118 V N 2.002 121.932 119.914 0.026 0.000 2.358 118 V HA -0.223 3.900 4.120 0.005 0.000 0.246 118 V C 1.816 177.955 176.094 0.076 0.000 1.047 118 V CA 1.861 64.183 62.300 0.036 0.000 1.035 118 V CB -0.506 31.318 31.823 0.001 0.000 0.658 118 V HN 0.233 nan 8.190 nan 0.000 0.452 119 D N 0.625 121.074 120.400 0.082 0.000 2.106 119 D HA -0.213 4.430 4.640 0.005 0.000 0.191 119 D C 2.249 178.606 176.300 0.096 0.000 0.997 119 D CA 1.923 55.980 54.000 0.095 0.000 0.834 119 D CB -0.365 40.494 40.800 0.099 0.000 0.956 119 D HN 0.441 nan 8.370 nan 0.000 0.448 120 A N 1.126 124.003 122.820 0.095 0.000 1.883 120 A HA -0.130 4.193 4.320 0.005 0.000 0.217 120 A C 2.358 179.990 177.584 0.080 0.000 1.186 120 A CA 2.732 54.818 52.037 0.082 0.000 0.624 120 A CB -0.804 18.240 19.000 0.073 0.000 0.822 120 A HN 0.271 nan 8.150 nan 0.000 0.444 121 A N -0.442 122.427 122.820 0.080 0.000 1.902 121 A HA -0.015 4.308 4.320 0.005 0.000 0.217 121 A C 2.199 179.863 177.584 0.134 0.000 1.181 121 A CA 1.495 53.590 52.037 0.097 0.000 0.623 121 A CB -0.611 18.438 19.000 0.082 0.000 0.818 121 A HN 0.474 nan 8.150 nan 0.000 0.443 122 L N -0.753 120.538 121.223 0.113 0.000 2.017 122 L HA -0.202 4.141 4.340 0.005 0.000 0.208 122 L C 3.131 180.092 176.870 0.152 0.000 1.073 122 L CA 1.192 56.105 54.840 0.122 0.000 0.745 122 L CB -0.601 41.515 42.059 0.096 0.000 0.894 122 L HN 0.431 nan 8.230 nan 0.000 0.432 123 A N -0.109 122.781 122.820 0.117 0.000 1.877 123 A HA -0.267 4.056 4.320 0.005 0.000 0.216 123 A C 2.202 179.838 177.584 0.086 0.000 1.186 123 A CA 2.007 54.100 52.037 0.094 0.000 0.620 123 A CB -0.520 18.526 19.000 0.077 0.000 0.822 123 A HN 0.409 nan 8.150 nan 0.000 0.443 124 E N -0.948 119.309 120.200 0.094 0.000 2.106 124 E HA -0.160 4.193 4.350 0.005 0.000 0.192 124 E C 1.631 178.283 176.600 0.086 0.000 0.984 124 E CA 1.325 57.768 56.400 0.070 0.000 0.806 124 E CB -0.439 29.300 29.700 0.064 0.000 0.750 124 E HN 0.565 nan 8.360 nan 0.000 0.458 125 F N 0.461 120.422 119.950 0.019 0.000 2.134 125 F HA -0.114 4.414 4.527 0.002 0.000 0.299 125 F C 1.759 177.542 175.800 -0.028 0.000 1.097 125 F CA 1.371 59.367 58.000 -0.007 0.000 1.264 125 F CB -0.094 38.902 39.000 -0.007 0.000 1.001 125 F HN 0.036 nan 8.300 nan 0.000 0.479 126 L N -0.166 121.144 121.223 0.145 0.000 2.083 126 L HA -0.213 4.130 4.340 0.005 0.000 0.209 126 L C 2.697 179.530 176.870 -0.063 0.000 1.083 126 L CA 1.485 56.354 54.840 0.048 0.000 0.752 126 L CB -0.659 41.455 42.059 0.093 0.000 0.899 126 L HN 0.090 nan 8.230 nan 0.000 0.433 127 R N 0.297 120.764 120.500 -0.054 0.000 2.075 127 R HA -0.103 4.240 4.340 0.005 0.000 0.232 127 R C 2.056 178.283 176.300 -0.122 0.000 1.126 127 R CA 1.223 57.278 56.100 -0.075 0.000 0.963 127 R CB 0.024 30.292 30.300 -0.053 0.000 0.858 127 R HN 0.333 nan 8.270 nan 0.000 0.435 128 L N 0.184 121.302 121.223 -0.175 0.000 2.554 128 L HA 0.284 4.627 4.340 0.005 0.000 0.225 128 L C 0.577 177.262 176.870 -0.308 0.000 1.104 128 L CA -0.407 54.310 54.840 -0.204 0.000 0.866 128 L CB 0.308 42.270 42.059 -0.161 0.000 1.047 128 L HN 0.082 nan 8.230 nan 0.000 0.468 129 A N 1.484 124.029 122.820 -0.460 0.000 2.520 129 A HA 0.354 4.677 4.320 0.005 0.000 0.245 129 A C -2.147 175.281 177.584 -0.260 0.000 1.072 129 A CA -0.745 50.983 52.037 -0.515 0.000 0.761 129 A CB -0.614 18.004 19.000 -0.636 0.000 1.004 129 A HN -0.012 nan 8.150 nan 0.000 0.499 130 P HA 0.305 nan 4.420 nan 0.000 0.282 130 P C -0.299 176.859 177.300 -0.236 0.000 1.262 130 P CA -0.305 62.660 63.100 -0.224 0.000 0.773 130 P CB 1.119 32.748 31.700 -0.118 0.000 0.879 131 V N 2.992 122.710 119.914 -0.326 0.000 2.732 131 V HA 0.074 4.197 4.120 0.005 0.000 0.297 131 V C 0.559 176.583 176.094 -0.118 0.000 1.060 131 V CA -0.408 61.744 62.300 -0.246 0.000 1.038 131 V CB 0.731 32.349 31.823 -0.342 0.000 1.003 131 V HN 0.520 nan 8.190 nan 0.000 0.481 132 E N 2.648 122.813 120.200 -0.058 0.000 2.290 132 E HA 0.190 4.543 4.350 0.005 0.000 0.277 132 E C -0.217 176.396 176.600 0.021 0.000 1.035 132 E CA -0.153 56.239 56.400 -0.015 0.000 0.873 132 E CB 0.895 30.593 29.700 -0.004 0.000 1.029 132 E HN 0.862 nan 8.360 nan 0.000 0.419 133 T N 1.675 116.246 114.554 0.028 0.000 2.780 133 T HA 0.230 4.583 4.350 0.005 0.000 0.294 133 T C 0.809 175.548 174.700 0.066 0.000 0.949 133 T CA -0.853 61.284 62.100 0.061 0.000 1.074 133 T CB 0.614 69.520 68.868 0.065 0.000 0.910 133 T HN 0.310 nan 8.240 nan 0.000 0.501 134 M N 3.095 122.751 119.600 0.094 0.000 3.092 134 M HA 0.333 4.816 4.480 0.005 0.000 0.228 134 M C 0.855 177.193 176.300 0.063 0.000 1.301 134 M CA -0.184 55.163 55.300 0.079 0.000 1.216 134 M CB -0.935 31.724 32.600 0.098 0.000 1.356 134 M HN 0.973 nan 8.290 nan 0.000 0.463 135 A N -0.773 122.064 122.820 0.029 0.000 2.519 135 A HA 0.420 4.743 4.320 0.005 0.000 0.236 135 A C -0.307 177.197 177.584 -0.133 0.000 0.875 135 A CA -0.366 51.639 52.037 -0.052 0.000 1.172 135 A CB 0.640 19.608 19.000 -0.054 0.000 1.211 135 A HN 0.352 nan 8.150 nan 0.000 0.454 148 E N -0.061 120.143 120.200 0.007 0.000 2.905 148 E HA 0.110 4.463 4.350 0.005 0.000 0.197 148 E C 1.262 177.863 176.600 0.003 0.000 1.016 148 E CA -0.149 56.252 56.400 0.002 0.000 1.307 148 E CB -0.638 29.062 29.700 0.001 0.000 1.255 148 E HN -0.038 nan 8.360 nan 0.000 0.527 149 L N 1.386 122.612 121.223 0.006 0.000 2.465 149 L HA 0.271 4.614 4.340 0.005 0.000 0.224 149 L C 0.770 177.648 176.870 0.012 0.000 1.145 149 L CA 0.855 55.699 54.840 0.007 0.000 0.834 149 L CB -0.128 41.935 42.059 0.006 0.000 0.944 149 L HN 0.082 nan 8.230 nan 0.000 0.451 150 S N -0.772 114.937 115.700 0.015 0.000 3.870 150 S HA 0.065 4.538 4.470 0.005 0.000 0.198 150 S C 1.061 175.664 174.600 0.005 0.000 1.336 150 S CA 0.282 58.492 58.200 0.018 0.000 1.049 150 S CB -0.462 62.752 63.200 0.022 0.000 1.412 150 S HN 0.357 nan 8.310 nan 0.000 0.448 151 S N 0.654 116.357 115.700 0.005 0.000 3.082 151 S HA 0.147 4.620 4.470 0.005 0.000 0.253 151 S C 1.256 175.862 174.600 0.009 0.000 0.961 151 S CA -0.442 57.757 58.200 -0.002 0.000 1.129 151 S CB 0.320 63.515 63.200 -0.008 0.000 1.083 151 S HN 0.499 nan 8.310 nan 0.000 0.605 152 Q N 0.787 120.599 119.800 0.019 0.000 2.224 152 Q HA -0.064 4.279 4.340 0.005 0.000 0.203 152 Q C 1.911 177.939 176.000 0.047 0.000 0.970 152 Q CA 1.106 56.926 55.803 0.028 0.000 0.865 152 Q CB -0.028 28.728 28.738 0.029 0.000 0.922 152 Q HN 0.571 nan 8.270 nan 0.000 0.445 153 Q N 0.303 120.134 119.800 0.053 0.000 2.077 153 Q HA -0.229 4.114 4.340 0.005 0.000 0.206 153 Q C 2.094 178.130 176.000 0.061 0.000 0.989 153 Q CA 1.304 57.159 55.803 0.087 0.000 0.853 153 Q CB -0.138 28.612 28.738 0.019 0.000 0.907 153 Q HN 0.193 nan 8.270 nan 0.000 0.418 154 R N 0.754 121.260 120.500 0.011 0.000 2.091 154 R HA -0.162 4.181 4.340 0.005 0.000 0.238 154 R C 1.728 178.043 176.300 0.025 0.000 1.136 154 R CA 1.906 58.007 56.100 0.001 0.000 0.959 154 R CB -0.115 30.178 30.300 -0.011 0.000 0.856 154 R HN 0.281 nan 8.270 nan 0.000 0.437 155 D N -0.034 120.383 120.400 0.030 0.000 2.092 155 D HA -0.184 4.459 4.640 0.005 0.000 0.193 155 D C 1.802 178.130 176.300 0.047 0.000 0.994 155 D CA 1.163 55.181 54.000 0.030 0.000 0.828 155 D CB -0.434 40.380 40.800 0.023 0.000 0.963 155 D HN 0.149 nan 8.370 nan 0.000 0.450 156 L N 0.807 122.071 121.223 0.069 0.000 2.046 156 L HA -0.085 4.258 4.340 0.005 0.000 0.208 156 L C 2.078 179.022 176.870 0.123 0.000 1.077 156 L CA 1.914 56.805 54.840 0.084 0.000 0.747 156 L CB -0.729 41.384 42.059 0.090 0.000 0.896 156 L HN -0.012 nan 8.230 nan 0.000 0.432 157 A N -1.201 121.722 122.820 0.171 0.000 1.902 157 A HA -0.235 4.088 4.320 0.005 0.000 0.217 157 A C 2.269 179.905 177.584 0.088 0.000 1.181 157 A CA 1.758 53.896 52.037 0.168 0.000 0.623 157 A CB -0.638 18.414 19.000 0.087 0.000 0.818 157 A HN 0.638 nan 8.150 nan 0.000 0.443 158 Q N -0.939 118.894 119.800 0.055 0.000 2.050 158 Q HA -0.203 4.141 4.340 0.005 0.000 0.202 158 Q C 2.409 178.432 176.000 0.039 0.000 0.980 158 Q CA 1.693 57.517 55.803 0.036 0.000 0.840 158 Q CB -0.218 28.534 28.738 0.023 0.000 0.898 158 Q HN 0.705 nan 8.270 nan 0.000 0.424 159 R N 0.418 120.942 120.500 0.041 0.000 2.080 159 R HA -0.142 4.201 4.340 0.005 0.000 0.236 159 R C 2.430 178.754 176.300 0.040 0.000 1.137 159 R CA 1.186 57.306 56.100 0.035 0.000 0.943 159 R CB -0.315 30.003 30.300 0.030 0.000 0.846 159 R HN 0.211 nan 8.270 nan 0.000 0.431 160 L N 0.450 121.704 121.223 0.052 0.000 2.079 160 L HA -0.241 4.103 4.340 0.005 0.000 0.210 160 L C 2.766 179.671 176.870 0.059 0.000 1.081 160 L CA 1.507 56.381 54.840 0.056 0.000 0.752 160 L CB -0.408 41.696 42.059 0.075 0.000 0.896 160 L HN 0.418 nan 8.230 nan 0.000 0.433 161 Q N -0.408 119.427 119.800 0.059 0.000 2.124 161 Q HA -0.210 4.133 4.340 0.005 0.000 0.202 161 Q C 2.089 178.117 176.000 0.047 0.000 0.977 161 Q CA 1.262 57.095 55.803 0.050 0.000 0.850 161 Q CB 0.116 28.877 28.738 0.037 0.000 0.901 161 Q HN 0.500 nan 8.270 nan 0.000 0.429 162 E N 0.143 120.368 120.200 0.041 0.000 2.153 162 E HA -0.198 4.155 4.350 0.005 0.000 0.194 162 E C 1.812 178.437 176.600 0.043 0.000 0.988 162 E CA 1.053 57.476 56.400 0.038 0.000 0.811 162 E CB -0.030 29.688 29.700 0.030 0.000 0.746 162 E HN 0.455 nan 8.360 nan 0.000 0.466 163 R N -0.069 120.456 120.500 0.042 0.000 2.175 163 R HA 0.200 4.543 4.340 0.005 0.000 0.202 163 R C 2.129 178.459 176.300 0.050 0.000 1.018 163 R CA 0.316 56.439 56.100 0.039 0.000 1.029 163 R CB 0.125 30.442 30.300 0.028 0.000 0.959 163 R HN 0.102 nan 8.270 nan 0.000 0.480 164 L N 0.422 121.682 121.223 0.063 0.000 2.693 164 L HA 0.341 4.684 4.340 0.005 0.000 0.235 164 L C 0.762 177.699 176.870 0.112 0.000 1.127 164 L CA -0.346 54.541 54.840 0.078 0.000 0.914 164 L CB 0.962 43.064 42.059 0.073 0.000 1.193 164 L HN 0.087 nan 8.230 nan 0.000 0.502 165 G N -0.462 108.405 108.800 0.111 0.000 2.511 165 G HA2 0.558 4.521 3.960 0.005 0.000 0.318 165 G HA3 0.558 4.521 3.960 0.005 0.000 0.318 165 G C -1.746 173.274 174.900 0.200 0.000 1.210 165 G CA -0.337 44.839 45.100 0.127 0.000 0.969 165 G HN 0.076 nan 8.290 nan 0.000 0.484 166 Y N -0.852 119.468 120.300 0.034 0.000 2.524 166 Y HA 0.757 5.313 4.550 0.010 0.000 0.347 166 Y C -1.233 174.691 175.900 0.040 0.000 1.005 166 Y CA -1.673 56.448 58.100 0.035 0.000 1.025 166 Y CB 1.591 40.073 38.460 0.036 0.000 1.275 166 Y HN 0.417 nan 8.280 nan 0.000 0.460 167 L N 3.028 124.281 121.223 0.051 0.000 2.349 167 L HA 0.787 5.130 4.340 0.005 0.000 0.275 167 L C 0.422 177.303 176.870 0.018 0.000 1.115 167 L CA 0.475 55.302 54.840 -0.021 0.000 0.820 167 L CB 1.199 43.277 42.059 0.033 0.000 1.135 167 L HN 1.005 nan 8.230 nan 0.000 0.445 168 G N 2.350 111.130 108.800 -0.035 0.000 2.690 168 G HA2 0.601 4.564 3.960 0.005 0.000 0.291 168 G HA3 0.601 4.564 3.960 0.005 0.000 0.291 168 G C -1.799 173.155 174.900 0.089 0.000 1.403 168 G CA -0.562 44.576 45.100 0.063 0.000 0.864 168 G HN 0.332 nan 8.290 nan 0.000 0.480 169 V N 0.665 120.654 119.914 0.125 0.000 2.439 169 V HA 0.520 4.643 4.120 0.005 0.000 0.282 169 V C -0.801 175.415 176.094 0.203 0.000 1.039 169 V CA -0.493 61.888 62.300 0.134 0.000 0.913 169 V CB 0.979 32.859 31.823 0.095 0.000 0.983 169 V HN 0.667 nan 8.190 nan 0.000 0.460 170 Y N 3.153 123.508 120.300 0.091 0.000 2.536 170 Y HA 0.497 5.048 4.550 0.002 0.000 0.347 170 Y C -0.453 175.553 175.900 0.177 0.000 1.000 170 Y CA -1.199 56.990 58.100 0.148 0.000 1.051 170 Y CB 1.729 40.269 38.460 0.134 0.000 1.259 170 Y HN 0.644 nan 8.280 nan 0.000 0.468 171 Y N 4.407 124.688 120.300 -0.031 0.000 2.526 171 Y HA 0.116 4.671 4.550 0.008 0.000 0.330 171 Y C 0.341 176.444 175.900 0.338 0.000 1.156 171 Y CA -0.037 58.154 58.100 0.151 0.000 1.419 171 Y CB 0.497 39.057 38.460 0.166 0.000 1.250 171 Y HN 0.486 nan 8.280 nan 0.000 0.540 172 K N 7.780 127.985 120.400 -0.324 0.000 2.111 172 K HA 0.135 4.458 4.320 0.005 0.000 0.249 172 K C -0.265 176.342 176.600 0.012 0.000 1.157 172 K CA -0.201 56.016 56.287 -0.116 0.000 1.048 172 K CB -0.039 32.340 32.500 -0.203 0.000 1.498 172 K HN 0.735 nan 8.250 nan 0.000 0.344 173 R N 1.526 122.260 120.500 0.390 0.000 2.643 173 R HA -0.029 4.314 4.340 0.005 0.000 0.270 173 R C -0.056 176.330 176.300 0.143 0.000 1.061 173 R CA -0.293 56.116 56.100 0.515 0.000 1.107 173 R CB 0.344 31.071 30.300 0.711 0.000 0.999 173 R HN 0.427 nan 8.270 nan 0.000 0.460 174 D N 3.309 123.745 120.400 0.059 0.000 2.365 174 D HA 0.082 4.725 4.640 0.005 0.000 0.237 174 D C -1.458 174.501 176.300 -0.569 0.000 1.190 174 D CA -2.411 51.492 54.000 -0.162 0.000 0.867 174 D CB 1.153 41.921 40.800 -0.053 0.000 1.050 174 D HN 0.218 nan 8.370 nan 0.000 0.491 175 P HA -0.128 nan 4.420 nan 0.000 0.219 175 P C 0.539 177.479 177.300 -0.599 0.000 1.146 175 P CA 0.710 63.059 63.100 -1.251 0.000 0.808 175 P CB 0.469 31.809 31.700 -0.599 0.000 0.779 176 D N -0.325 119.890 120.400 -0.309 0.000 2.263 176 D HA -0.090 4.553 4.640 0.005 0.000 0.208 176 D C 1.798 178.056 176.300 -0.070 0.000 0.971 176 D CA 0.805 54.724 54.000 -0.134 0.000 0.867 176 D CB -0.258 40.492 40.800 -0.083 0.000 0.929 176 D HN 0.261 nan 8.370 nan 0.000 0.492 177 R N -0.649 119.799 120.500 -0.087 0.000 2.393 177 R HA 0.175 4.518 4.340 0.005 0.000 0.244 177 R C 0.325 176.744 176.300 0.199 0.000 0.920 177 R CA -0.281 55.848 56.100 0.048 0.000 1.076 177 R CB 0.340 30.681 30.300 0.068 0.000 1.119 177 R HN 0.131 nan 8.270 nan 0.000 0.524 178 F N 0.874 120.845 119.950 0.034 0.000 2.529 178 F HA -0.109 4.419 4.527 0.002 0.000 0.365 178 F C 1.803 177.606 175.800 0.005 0.000 1.102 178 F CA -0.878 57.131 58.000 0.015 0.000 1.271 178 F CB 0.739 39.739 39.000 0.001 0.000 1.120 178 F HN -0.004 nan 8.300 nan 0.000 0.579 179 L N 4.737 126.064 121.223 0.175 0.000 2.021 179 L HA -0.271 4.072 4.340 0.005 0.000 0.215 179 L C 2.697 179.608 176.870 0.068 0.000 1.074 179 L CA 1.961 56.846 54.840 0.076 0.000 0.760 179 L CB -0.621 41.443 42.059 0.008 0.000 0.889 179 L HN 0.668 nan 8.230 nan 0.000 0.433 180 R N -0.819 119.728 120.500 0.078 0.000 2.241 180 R HA -0.128 4.215 4.340 0.005 0.000 0.224 180 R C 1.285 177.628 176.300 0.071 0.000 1.101 180 R CA 1.949 58.084 56.100 0.059 0.000 0.995 180 R CB -0.992 29.337 30.300 0.048 0.000 0.870 180 R HN 0.567 nan 8.270 nan 0.000 0.463 181 N N 0.015 118.776 118.700 0.100 0.000 2.236 181 N HA 0.193 4.936 4.740 0.005 0.000 0.196 181 N C -0.481 175.060 175.510 0.051 0.000 1.114 181 N CA -0.370 52.720 53.050 0.067 0.000 0.859 181 N CB 0.445 38.965 38.487 0.054 0.000 0.982 181 N HN 0.049 nan 8.380 nan 0.000 0.493 182 L N 1.912 123.170 121.223 0.058 0.000 2.349 182 L HA 0.359 4.702 4.340 0.005 0.000 0.275 182 L C -1.950 174.951 176.870 0.052 0.000 1.115 182 L CA -1.846 53.027 54.840 0.054 0.000 0.820 182 L CB 0.362 42.454 42.059 0.054 0.000 1.135 182 L HN -0.143 nan 8.230 nan 0.000 0.445 183 P HA 0.066 nan 4.420 nan 0.000 0.271 183 P C 0.266 177.616 177.300 0.083 0.000 1.233 183 P CA -0.299 62.843 63.100 0.071 0.000 0.789 183 P CB 0.667 32.418 31.700 0.084 0.000 0.951 184 A N 0.752 123.623 122.820 0.085 0.000 1.917 184 A HA -0.275 4.048 4.320 0.005 0.000 0.219 184 A C 2.186 179.835 177.584 0.107 0.000 1.182 184 A CA 1.927 54.014 52.037 0.084 0.000 0.633 184 A CB -1.972 17.076 19.000 0.080 0.000 0.819 184 A HN 0.719 nan 8.150 nan 0.000 0.448 185 Y N 0.544 120.861 120.300 0.028 0.000 2.114 185 Y HA -0.213 4.340 4.550 0.005 0.000 0.284 185 Y C 2.311 178.232 175.900 0.036 0.000 1.143 185 Y CA 2.408 60.526 58.100 0.029 0.000 1.135 185 Y CB -0.235 38.239 38.460 0.022 0.000 0.980 185 Y HN 0.372 nan 8.280 nan 0.000 0.499 186 E N -0.290 119.940 120.200 0.049 0.000 2.110 186 E HA -0.183 4.170 4.350 0.005 0.000 0.193 186 E C 2.485 179.055 176.600 -0.050 0.000 0.988 186 E CA 1.306 57.690 56.400 -0.028 0.000 0.804 186 E CB -0.439 29.311 29.700 0.083 0.000 0.745 186 E HN 0.377 nan 8.360 nan 0.000 0.458 187 S N 0.419 116.115 115.700 -0.006 0.000 2.368 187 S HA -0.233 4.240 4.470 0.005 0.000 0.225 187 S C 1.902 176.507 174.600 0.008 0.000 1.030 187 S CA 1.592 59.795 58.200 0.006 0.000 0.999 187 S CB -0.166 63.046 63.200 0.019 0.000 0.844 187 S HN 0.379 nan 8.310 nan 0.000 0.459 188 Q N 0.384 120.170 119.800 -0.022 0.000 2.123 188 Q HA -0.031 4.312 4.340 0.005 0.000 0.199 188 Q C 2.147 178.110 176.000 -0.061 0.000 0.966 188 Q CA 0.887 56.689 55.803 -0.002 0.000 0.845 188 Q CB -0.388 28.335 28.738 -0.025 0.000 0.907 188 Q HN 0.460 nan 8.270 nan 0.000 0.439 189 K N 0.670 120.950 120.400 -0.200 0.000 2.032 189 K HA -0.145 4.178 4.320 0.005 0.000 0.209 189 K C 2.142 178.710 176.600 -0.053 0.000 1.048 189 K CA 1.252 57.424 56.287 -0.193 0.000 0.927 189 K CB -0.218 32.089 32.500 -0.322 0.000 0.712 189 K HN 0.127 nan 8.250 nan 0.000 0.441 190 L N 0.652 121.865 121.223 -0.017 0.000 2.046 190 L HA -0.192 4.151 4.340 0.005 0.000 0.208 190 L C 2.257 179.190 176.870 0.104 0.000 1.077 190 L CA 1.803 56.665 54.840 0.036 0.000 0.747 190 L CB -0.600 41.478 42.059 0.031 0.000 0.896 190 L HN 0.264 nan 8.230 nan 0.000 0.432 191 H N -1.164 117.900 119.070 -0.010 0.000 2.290 191 H HA -0.214 4.345 4.556 0.006 0.000 0.298 191 H C 2.195 177.538 175.328 0.024 0.000 1.087 191 H CA 1.892 57.946 56.048 0.010 0.000 1.291 191 H CB 0.224 29.983 29.762 -0.005 0.000 1.369 191 H HN 0.507 nan 8.280 nan 0.000 0.492 192 Q N -0.066 119.771 119.800 0.060 0.000 2.084 192 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 192 Q C 2.588 178.613 176.000 0.041 0.000 0.978 192 Q CA 1.032 56.822 55.803 -0.022 0.000 0.844 192 Q CB -0.041 28.663 28.738 -0.056 0.000 0.898 192 Q HN 0.526 nan 8.270 nan 0.000 0.426 193 A N 0.821 123.675 122.820 0.058 0.000 1.908 193 A HA -0.211 4.112 4.320 0.005 0.000 0.218 193 A C 2.056 179.726 177.584 0.144 0.000 1.181 193 A CA 1.577 53.661 52.037 0.078 0.000 0.627 193 A CB -0.506 18.528 19.000 0.057 0.000 0.818 193 A HN 0.306 nan 8.150 nan 0.000 0.445 194 M N -1.175 118.537 119.600 0.186 0.000 2.200 194 M HA -0.181 4.303 4.480 0.005 0.000 0.265 194 M C 2.406 178.960 176.300 0.423 0.000 1.066 194 M CA 1.432 56.928 55.300 0.326 0.000 1.127 194 M CB -0.385 32.377 32.600 0.270 0.000 1.379 194 M HN 0.495 nan 8.290 nan 0.000 0.420 195 Q N -0.519 119.439 119.800 0.263 0.000 2.084 195 Q HA -0.134 4.209 4.340 0.005 0.000 0.202 195 Q C 1.984 178.081 176.000 0.161 0.000 0.978 195 Q CA 1.862 57.772 55.803 0.178 0.000 0.844 195 Q CB -0.272 28.489 28.738 0.039 0.000 0.898 195 Q HN 0.483 nan 8.270 nan 0.000 0.426 196 T N 0.149 114.779 114.554 0.127 0.000 2.777 196 T HA -0.157 4.196 4.350 0.005 0.000 0.266 196 T C 1.965 176.744 174.700 0.131 0.000 1.040 196 T CA 1.410 63.568 62.100 0.098 0.000 1.141 196 T CB -0.260 68.648 68.868 0.066 0.000 0.868 196 T HN 0.249 nan 8.240 nan 0.000 0.444 197 S N -0.032 115.787 115.700 0.198 0.000 2.368 197 S HA -0.127 4.346 4.470 0.005 0.000 0.224 197 S C 1.889 176.589 174.600 0.167 0.000 1.029 197 S CA 0.891 59.222 58.200 0.219 0.000 0.988 197 S CB -0.563 62.837 63.200 0.333 0.000 0.838 197 S HN 0.565 nan 8.310 nan 0.000 0.462 198 Y N 2.199 122.524 120.300 0.043 0.000 2.224 198 Y HA -0.020 4.533 4.550 0.005 0.000 0.289 198 Y C 2.586 178.433 175.900 -0.087 0.000 1.146 198 Y CA 2.006 59.976 58.100 -0.217 0.000 1.182 198 Y CB -0.320 37.919 38.460 -0.368 0.000 0.983 198 Y HN 0.215 nan 8.280 nan 0.000 0.524 199 R N 0.136 120.715 120.500 0.132 0.000 2.105 199 R HA -0.234 4.109 4.340 0.005 0.000 0.239 199 R C 1.982 178.313 176.300 0.051 0.000 1.135 199 R CA 1.959 58.142 56.100 0.138 0.000 0.967 199 R CB -0.193 30.189 30.300 0.136 0.000 0.861 199 R HN 0.268 nan 8.270 nan 0.000 0.442 200 E N 0.389 120.599 120.200 0.016 0.000 2.110 200 E HA -0.140 4.213 4.350 0.005 0.000 0.193 200 E C 1.791 178.352 176.600 -0.065 0.000 0.988 200 E CA 1.305 57.703 56.400 -0.003 0.000 0.804 200 E CB -0.074 29.633 29.700 0.012 0.000 0.745 200 E HN 0.414 nan 8.360 nan 0.000 0.458 201 I N -0.709 119.757 120.570 -0.173 0.000 2.202 201 I HA -0.256 3.918 4.170 0.005 0.000 0.242 201 I C 2.127 178.129 176.117 -0.191 0.000 1.091 201 I CA 0.667 61.823 61.300 -0.240 0.000 1.368 201 I CB -0.349 37.348 38.000 -0.506 0.000 1.058 201 I HN -0.002 nan 8.210 nan 0.000 0.410 202 V N 1.270 121.013 119.914 -0.286 0.000 2.255 202 V HA -0.292 3.832 4.120 0.005 0.000 0.247 202 V C 2.449 178.464 176.094 -0.131 0.000 1.051 202 V CA 1.887 64.017 62.300 -0.283 0.000 1.018 202 V CB -0.575 30.966 31.823 -0.469 0.000 0.641 202 V HN 0.370 nan 8.190 nan 0.000 0.445 203 L N 0.794 121.967 121.223 -0.082 0.000 2.127 203 L HA -0.152 4.191 4.340 0.005 0.000 0.211 203 L C 2.381 179.281 176.870 0.050 0.000 1.089 203 L CA 1.941 56.784 54.840 0.006 0.000 0.757 203 L CB -0.549 41.548 42.059 0.064 0.000 0.899 203 L HN 0.572 nan 8.230 nan 0.000 0.434 204 S N -2.692 113.025 115.700 0.028 0.000 2.535 204 S HA -0.070 4.403 4.470 0.005 0.000 0.214 204 S C 1.741 176.333 174.600 -0.013 0.000 0.980 204 S CA -0.355 57.853 58.200 0.012 0.000 0.907 204 S CB -0.395 62.794 63.200 -0.018 0.000 0.790 204 S HN 0.377 nan 8.310 nan 0.000 0.510 205 Y N 1.848 122.072 120.300 -0.128 0.000 2.128 205 Y HA 0.020 4.573 4.550 0.005 0.000 0.284 205 Y C 0.819 176.480 175.900 -0.399 0.000 1.154 205 Y CA 1.580 59.492 58.100 -0.315 0.000 1.149 205 Y CB -0.108 38.079 38.460 -0.456 0.000 0.976 205 Y HN 0.328 nan 8.280 nan 0.000 0.505 206 F N -0.247 119.740 119.950 0.063 0.000 2.668 206 F HA 0.279 4.809 4.527 0.006 0.000 0.297 206 F C 0.241 176.017 175.800 -0.040 0.000 1.124 206 F CA -0.329 57.652 58.000 -0.030 0.000 1.353 206 F CB 0.007 39.006 39.000 -0.003 0.000 0.992 206 F HN -0.264 nan 8.300 nan 0.000 0.524 207 S N 2.310 118.050 115.700 0.065 0.000 2.475 207 S HA 0.445 4.918 4.470 0.005 0.000 0.298 207 S C -2.366 172.229 174.600 -0.009 0.000 1.119 207 S CA -1.261 56.963 58.200 0.041 0.000 1.085 207 S CB 1.318 64.541 63.200 0.039 0.000 1.028 207 S HN -0.066 nan 8.310 nan 0.000 0.489 208 P HA 0.255 nan 4.420 nan 0.000 0.271 208 P C -0.497 176.792 177.300 -0.018 0.000 1.218 208 P CA -0.135 62.956 63.100 -0.015 0.000 0.780 208 P CB 0.098 31.795 31.700 -0.005 0.000 0.901 209 N N -1.252 117.432 118.700 -0.026 0.000 2.721 209 N HA -0.163 4.580 4.740 0.005 0.000 0.249 209 N C -0.346 175.149 175.510 -0.024 0.000 1.072 209 N CA 1.324 54.360 53.050 -0.023 0.000 0.710 209 N CB -1.706 36.773 38.487 -0.014 0.000 0.993 209 N HN 0.606 nan 8.380 nan 0.000 0.547 210 S N -1.372 114.306 115.700 -0.037 0.000 2.541 210 S HA 0.325 4.798 4.470 0.005 0.000 0.283 210 S C 0.427 174.999 174.600 -0.046 0.000 1.196 210 S CA -0.913 57.265 58.200 -0.038 0.000 1.062 210 S CB 1.524 64.697 63.200 -0.045 0.000 1.009 210 S HN 0.221 nan 8.310 nan 0.000 0.502 211 N N 2.043 120.722 118.700 -0.035 0.000 3.210 211 N HA 0.033 4.776 4.740 0.005 0.000 0.314 211 N C 0.771 176.254 175.510 -0.045 0.000 1.291 211 N CA -0.064 52.966 53.050 -0.033 0.000 1.202 211 N CB -0.276 38.199 38.487 -0.020 0.000 1.475 211 N HN 0.641 nan 8.380 nan 0.000 0.554 212 L N 1.319 122.501 121.223 -0.069 0.000 1.994 212 L HA -0.137 4.207 4.340 0.005 0.000 0.208 212 L C 1.808 178.627 176.870 -0.085 0.000 1.071 212 L CA 1.748 56.533 54.840 -0.092 0.000 0.745 212 L CB -0.564 41.403 42.059 -0.155 0.000 0.892 212 L HN 0.346 nan 8.230 nan 0.000 0.431 213 N N -0.587 118.073 118.700 -0.067 0.000 2.149 213 N HA -0.270 4.473 4.740 0.005 0.000 0.188 213 N C 1.802 177.282 175.510 -0.049 0.000 1.019 213 N CA 1.634 54.652 53.050 -0.054 0.000 0.857 213 N CB -0.120 38.369 38.487 0.003 0.000 0.997 213 N HN 0.606 nan 8.380 nan 0.000 0.426 214 Q N 0.988 120.770 119.800 -0.031 0.000 2.079 214 Q HA -0.114 4.229 4.340 0.005 0.000 0.200 214 Q C 2.083 178.076 176.000 -0.011 0.000 0.974 214 Q CA 1.877 57.671 55.803 -0.015 0.000 0.840 214 Q CB 0.004 28.736 28.738 -0.010 0.000 0.898 214 Q HN 0.375 nan 8.270 nan 0.000 0.430 215 S N -0.098 115.587 115.700 -0.025 0.000 2.387 215 S HA -0.105 4.368 4.470 0.005 0.000 0.226 215 S C 1.941 176.535 174.600 -0.010 0.000 1.026 215 S CA 0.934 59.126 58.200 -0.014 0.000 0.972 215 S CB -0.498 62.681 63.200 -0.033 0.000 0.814 215 S HN 0.478 nan 8.310 nan 0.000 0.477 216 I N 2.233 122.760 120.570 -0.073 0.000 2.179 216 I HA -0.162 4.011 4.170 0.005 0.000 0.242 216 I C 2.192 178.310 176.117 0.003 0.000 1.088 216 I CA 1.628 62.867 61.300 -0.102 0.000 1.357 216 I CB -0.574 37.206 38.000 -0.367 0.000 1.051 216 I HN 0.239 nan 8.210 nan 0.000 0.409 217 D N 0.713 121.102 120.400 -0.018 0.000 2.123 217 D HA -0.216 4.427 4.640 0.005 0.000 0.196 217 D C 1.899 178.241 176.300 0.070 0.000 0.992 217 D CA 1.065 55.085 54.000 0.034 0.000 0.833 217 D CB -0.637 40.176 40.800 0.022 0.000 0.954 217 D HN 0.338 nan 8.370 nan 0.000 0.455 218 N N 0.004 118.750 118.700 0.077 0.000 2.069 218 N HA -0.203 4.540 4.740 0.005 0.000 0.191 218 N C 1.918 177.516 175.510 0.147 0.000 1.031 218 N CA 0.912 54.020 53.050 0.096 0.000 0.852 218 N CB -0.315 38.226 38.487 0.091 0.000 1.018 218 N HN 0.177 nan 8.380 nan 0.000 0.423 219 F N 1.541 121.524 119.950 0.055 0.000 2.113 219 F HA -0.088 4.443 4.527 0.006 0.000 0.297 219 F C 2.321 178.193 175.800 0.119 0.000 1.103 219 F CA 0.956 59.016 58.000 0.102 0.000 1.248 219 F CB -0.353 38.722 39.000 0.126 0.000 0.999 219 F HN -0.173 nan 8.300 nan 0.000 0.475 220 V N 1.068 121.077 119.914 0.159 0.000 2.427 220 V HA -0.301 3.822 4.120 0.005 0.000 0.248 220 V C 2.085 178.193 176.094 0.023 0.000 1.051 220 V CA 1.935 64.285 62.300 0.083 0.000 1.048 220 V CB -0.864 31.055 31.823 0.160 0.000 0.666 220 V HN 0.375 nan 8.190 nan 0.000 0.456 221 N N 0.031 118.771 118.700 0.067 0.000 2.104 221 N HA -0.167 4.577 4.740 0.005 0.000 0.190 221 N C 1.796 177.448 175.510 0.237 0.000 1.024 221 N CA 1.719 54.882 53.050 0.189 0.000 0.853 221 N CB -0.354 38.240 38.487 0.178 0.000 1.008 221 N HN 0.420 nan 8.380 nan 0.000 0.424 222 M N 0.213 119.845 119.600 0.054 0.000 2.132 222 M HA -0.047 4.436 4.480 0.005 0.000 0.263 222 M C 2.179 178.451 176.300 -0.047 0.000 1.065 222 M CA 1.296 56.605 55.300 0.015 0.000 1.122 222 M CB -0.216 32.340 32.600 -0.074 0.000 1.365 222 M HN 0.148 nan 8.290 nan 0.000 0.411 223 A N -0.012 122.683 122.820 -0.209 0.000 1.902 223 A HA -0.202 4.121 4.320 0.005 0.000 0.217 223 A C 1.981 179.542 177.584 -0.037 0.000 1.181 223 A CA 1.443 53.381 52.037 -0.165 0.000 0.623 223 A CB -0.934 17.939 19.000 -0.212 0.000 0.818 223 A HN 0.515 nan 8.150 nan 0.000 0.443 224 F N -0.643 119.188 119.950 -0.198 0.000 2.084 224 F HA -0.078 4.451 4.527 0.004 0.000 0.296 224 F C 1.914 177.502 175.800 -0.354 0.000 1.111 224 F CA 1.765 59.526 58.000 -0.399 0.000 1.224 224 F CB -0.323 38.272 39.000 -0.676 0.000 0.991 224 F HN 0.200 nan 8.300 nan 0.000 0.471 225 F N 0.189 120.234 119.950 0.158 0.000 2.325 225 F HA 0.010 4.539 4.527 0.003 0.000 0.299 225 F C 2.360 178.256 175.800 0.160 0.000 1.090 225 F CA 0.823 58.917 58.000 0.157 0.000 1.392 225 F CB -0.731 38.392 39.000 0.205 0.000 1.053 225 F HN 0.060 nan 8.300 nan 0.000 0.521 226 A N -0.771 122.174 122.820 0.208 0.000 2.251 226 A HA 0.037 4.360 4.320 0.005 0.000 0.209 226 A C 0.529 178.093 177.584 -0.033 0.000 1.187 226 A CA 0.491 52.638 52.037 0.184 0.000 0.823 226 A CB -0.595 18.466 19.000 0.103 0.000 0.846 226 A HN 0.314 nan 8.150 nan 0.000 0.486 227 D N -0.631 119.610 120.400 -0.266 0.000 2.697 227 D HA -0.130 4.513 4.640 0.005 0.000 0.235 227 D C -0.459 175.676 176.300 -0.274 0.000 1.167 227 D CA 0.685 54.397 54.000 -0.480 0.000 0.656 227 D CB -1.582 38.493 40.800 -1.208 0.000 1.025 227 D HN 0.170 nan 8.370 nan 0.000 0.419 228 V N 1.597 121.429 119.914 -0.136 0.000 2.530 228 V HA 0.352 4.475 4.120 0.005 0.000 0.282 228 V C -1.370 174.680 176.094 -0.074 0.000 1.048 228 V CA -1.125 61.122 62.300 -0.089 0.000 0.997 228 V CB 1.197 32.982 31.823 -0.064 0.000 0.987 228 V HN 0.262 nan 8.190 nan 0.000 0.477 229 P HA 0.089 nan 4.420 nan 0.000 0.269 229 P C 0.959 178.241 177.300 -0.030 0.000 1.209 229 P CA -0.127 62.930 63.100 -0.073 0.000 0.776 229 P CB 0.594 32.251 31.700 -0.071 0.000 0.876 230 V N 1.556 121.457 119.914 -0.022 0.000 2.469 230 V HA -0.249 3.874 4.120 0.005 0.000 0.251 230 V C 2.479 178.584 176.094 0.019 0.000 1.064 230 V CA 2.502 64.814 62.300 0.021 0.000 1.066 230 V CB -1.480 30.353 31.823 0.015 0.000 0.667 230 V HN 0.725 nan 8.190 nan 0.000 0.461 231 T N -0.239 114.311 114.554 -0.006 0.000 2.778 231 T HA -0.243 4.110 4.350 0.005 0.000 0.269 231 T C 1.881 176.578 174.700 -0.005 0.000 1.050 231 T CA 1.624 63.720 62.100 -0.008 0.000 1.137 231 T CB -0.214 68.643 68.868 -0.019 0.000 0.860 231 T HN 0.482 nan 8.240 nan 0.000 0.468 232 K N 0.574 120.968 120.400 -0.009 0.000 2.217 232 K HA 0.068 4.391 4.320 0.005 0.000 0.202 232 K C 2.235 178.856 176.600 0.035 0.000 1.051 232 K CA 0.645 56.923 56.287 -0.016 0.000 0.952 232 K CB -0.475 31.996 32.500 -0.048 0.000 0.736 232 K HN 0.339 nan 8.250 nan 0.000 0.453 233 V N 1.379 121.342 119.914 0.082 0.000 2.358 233 V HA -0.177 3.946 4.120 0.005 0.000 0.246 233 V C 2.496 178.599 176.094 0.016 0.000 1.047 233 V CA 1.189 63.583 62.300 0.157 0.000 1.035 233 V CB -0.404 31.571 31.823 0.254 0.000 0.658 233 V HN -0.046 nan 8.190 nan 0.000 0.452 234 V N 0.356 120.278 119.914 0.014 0.000 2.295 234 V HA -0.319 3.804 4.120 0.005 0.000 0.246 234 V C 2.492 178.593 176.094 0.011 0.000 1.049 234 V CA 2.431 64.730 62.300 -0.003 0.000 1.024 234 V CB -0.657 31.165 31.823 -0.001 0.000 0.648 234 V HN 0.735 nan 8.190 nan 0.000 0.447 235 E N 0.251 120.455 120.200 0.007 0.000 2.058 235 E HA -0.262 4.091 4.350 0.005 0.000 0.194 235 E C 2.218 178.824 176.600 0.010 0.000 0.997 235 E CA 2.090 58.499 56.400 0.015 0.000 0.801 235 E CB -0.256 29.449 29.700 0.008 0.000 0.746 235 E HN 0.597 nan 8.360 nan 0.000 0.450 236 I N 0.399 120.961 120.570 -0.014 0.000 2.163 236 I HA -0.296 3.877 4.170 0.005 0.000 0.243 236 I C 2.622 178.575 176.117 -0.274 0.000 1.085 236 I CA 1.733 62.994 61.300 -0.065 0.000 1.347 236 I CB -0.451 37.541 38.000 -0.012 0.000 1.044 236 I HN 0.317 nan 8.210 nan 0.000 0.408 237 H N 0.591 119.338 119.070 -0.539 0.000 2.289 237 H HA -0.240 4.319 4.556 0.005 0.000 0.296 237 H C 2.255 177.497 175.328 -0.143 0.000 1.091 237 H CA 2.088 57.837 56.048 -0.499 0.000 1.274 237 H CB 0.089 29.656 29.762 -0.325 0.000 1.364 237 H HN 0.057 nan 8.280 nan 0.000 0.490 238 M N 0.462 120.049 119.600 -0.022 0.000 2.175 238 M HA -0.102 4.381 4.480 0.005 0.000 0.264 238 M C 2.110 178.382 176.300 -0.046 0.000 1.063 238 M CA 1.428 56.725 55.300 -0.005 0.000 1.119 238 M CB -0.767 31.869 32.600 0.060 0.000 1.377 238 M HN 0.470 nan 8.290 nan 0.000 0.415 239 E N -0.078 120.096 120.200 -0.042 0.000 2.077 239 E HA -0.169 4.184 4.350 0.005 0.000 0.193 239 E C 2.057 178.620 176.600 -0.061 0.000 0.989 239 E CA 0.834 57.212 56.400 -0.036 0.000 0.800 239 E CB -0.011 29.684 29.700 -0.008 0.000 0.746 239 E HN 0.231 nan 8.360 nan 0.000 0.452 240 L N 0.462 121.641 121.223 -0.074 0.000 2.056 240 L HA -0.138 4.205 4.340 0.005 0.000 0.207 240 L C 2.278 179.181 176.870 0.056 0.000 1.078 240 L CA 1.434 56.269 54.840 -0.008 0.000 0.749 240 L CB -0.856 41.262 42.059 0.099 0.000 0.901 240 L HN 0.308 nan 8.230 nan 0.000 0.433 241 M N -0.546 119.009 119.600 -0.074 0.000 2.108 241 M HA -0.210 4.273 4.480 0.005 0.000 0.261 241 M C 1.871 178.189 176.300 0.029 0.000 1.066 241 M CA 1.380 56.661 55.300 -0.032 0.000 1.107 241 M CB -1.284 31.247 32.600 -0.114 0.000 1.356 241 M HN 0.202 nan 8.290 nan 0.000 0.406 242 D N 0.204 120.599 120.400 -0.007 0.000 2.104 242 D HA -0.193 4.450 4.640 0.005 0.000 0.194 242 D C 1.920 178.200 176.300 -0.033 0.000 0.994 242 D CA 1.376 55.370 54.000 -0.011 0.000 0.830 242 D CB -0.333 40.454 40.800 -0.022 0.000 0.959 242 D HN 0.540 nan 8.370 nan 0.000 0.452 243 E N -0.344 119.804 120.200 -0.087 0.000 2.058 243 E HA -0.196 4.157 4.350 0.005 0.000 0.194 243 E C 2.039 178.498 176.600 -0.234 0.000 0.997 243 E CA 0.919 57.201 56.400 -0.197 0.000 0.801 243 E CB -0.189 29.321 29.700 -0.317 0.000 0.746 243 E HN 0.181 nan 8.360 nan 0.000 0.450 244 F N 0.750 120.652 119.950 -0.080 0.000 2.186 244 F HA -0.053 4.477 4.527 0.005 0.000 0.299 244 F C 2.452 178.229 175.800 -0.039 0.000 1.090 244 F CA 1.056 59.013 58.000 -0.073 0.000 1.307 244 F CB -0.581 38.344 39.000 -0.126 0.000 1.019 244 F HN 0.134 nan 8.300 nan 0.000 0.489 245 A N -0.130 122.763 122.820 0.123 0.000 1.972 245 A HA -0.169 4.154 4.320 0.005 0.000 0.219 245 A C 2.323 179.931 177.584 0.040 0.000 1.169 245 A CA 1.388 53.470 52.037 0.075 0.000 0.635 245 A CB -0.410 18.622 19.000 0.053 0.000 0.810 245 A HN 0.160 nan 8.150 nan 0.000 0.446 246 K N -0.210 120.195 120.400 0.008 0.000 2.103 246 K HA -0.069 4.254 4.320 0.005 0.000 0.204 246 K C 1.900 178.496 176.600 -0.006 0.000 1.052 246 K CA 1.462 57.743 56.287 -0.010 0.000 0.945 246 K CB -0.219 32.259 32.500 -0.037 0.000 0.722 246 K HN 0.373 nan 8.250 nan 0.000 0.443 247 K N 0.985 121.379 120.400 -0.010 0.000 2.148 247 K HA 0.010 4.333 4.320 0.005 0.000 0.204 247 K C 2.109 178.736 176.600 0.046 0.000 1.050 247 K CA 0.643 56.934 56.287 0.006 0.000 0.942 247 K CB -0.053 32.442 32.500 -0.008 0.000 0.724 247 K HN 0.016 nan 8.250 nan 0.000 0.446 248 L N -0.112 121.153 121.223 0.070 0.000 2.109 248 L HA -0.101 4.242 4.340 0.005 0.000 0.207 248 L C 2.435 179.331 176.870 0.043 0.000 1.086 248 L CA 1.044 55.925 54.840 0.068 0.000 0.760 248 L CB -0.249 41.861 42.059 0.083 0.000 0.910 248 L HN 0.118 nan 8.230 nan 0.000 0.437 249 R N -0.353 120.167 120.500 0.033 0.000 2.096 249 R HA -0.131 4.212 4.340 0.005 0.000 0.235 249 R C 2.207 178.517 176.300 0.017 0.000 1.127 249 R CA 1.247 57.360 56.100 0.022 0.000 0.968 249 R CB -0.243 30.067 30.300 0.016 0.000 0.861 249 R HN 0.185 nan 8.270 nan 0.000 0.440 250 V N 0.501 120.424 119.914 0.014 0.000 2.515 250 V HA -0.189 3.934 4.120 0.005 0.000 0.250 250 V C 1.655 177.758 176.094 0.014 0.000 1.058 250 V CA 1.648 63.954 62.300 0.010 0.000 1.064 250 V CB -0.320 31.506 31.823 0.004 0.000 0.675 250 V HN 0.317 nan 8.190 nan 0.000 0.461 251 E N -0.225 119.988 120.200 0.022 0.000 2.481 251 E HA 0.157 4.510 4.350 0.005 0.000 0.195 251 E C 1.626 178.239 176.600 0.021 0.000 1.047 251 E CA 0.538 56.952 56.400 0.024 0.000 0.867 251 E CB -0.006 29.715 29.700 0.034 0.000 0.858 251 E HN 0.614 nan 8.360 nan 0.000 0.513 252 G N 1.489 110.301 108.800 0.019 0.000 2.179 252 G HA2 -0.358 3.605 3.960 0.005 0.000 0.257 252 G HA3 -0.358 3.605 3.960 0.005 0.000 0.257 252 G C 0.056 174.967 174.900 0.019 0.000 1.010 252 G CA 0.415 45.525 45.100 0.016 0.000 0.736 252 G HN 0.163 nan 8.290 nan 0.000 0.513 253 R N 0.010 120.525 120.500 0.025 0.000 2.486 253 R HA 0.565 4.908 4.340 0.005 0.000 0.286 253 R C 0.708 177.025 176.300 0.029 0.000 0.999 253 R CA 0.047 56.163 56.100 0.027 0.000 0.993 253 R CB 1.178 31.500 30.300 0.037 0.000 1.084 253 R HN 0.231 nan 8.270 nan 0.000 0.487 254 S N 0.864 116.579 115.700 0.025 0.000 2.549 254 S HA -0.013 4.460 4.470 0.005 0.000 0.283 254 S C 0.650 175.272 174.600 0.037 0.000 1.320 254 S CA -0.230 57.984 58.200 0.025 0.000 1.058 254 S CB 0.610 63.820 63.200 0.016 0.000 0.882 254 S HN 0.597 nan 8.310 nan 0.000 0.498 255 E N 2.511 122.735 120.200 0.040 0.000 2.511 255 E HA -0.059 4.294 4.350 0.005 0.000 0.196 255 E C 0.616 177.249 176.600 0.056 0.000 1.066 255 E CA 0.291 56.723 56.400 0.053 0.000 0.871 255 E CB 0.119 29.848 29.700 0.048 0.000 0.863 255 E HN 0.639 nan 8.360 nan 0.000 0.520 256 D N 0.978 121.402 120.400 0.040 0.000 2.224 256 D HA -0.121 4.522 4.640 0.005 0.000 0.205 256 D C 2.040 178.360 176.300 0.032 0.000 0.965 256 D CA 0.696 54.716 54.000 0.033 0.000 0.852 256 D CB -0.077 40.732 40.800 0.015 0.000 0.947 256 D HN 0.410 nan 8.370 nan 0.000 0.494 257 I N -1.722 118.867 120.570 0.031 0.000 2.756 257 I HA -0.159 4.015 4.170 0.005 0.000 0.262 257 I C 1.594 177.759 176.117 0.079 0.000 1.225 257 I CA 0.557 61.864 61.300 0.011 0.000 1.472 257 I CB -0.207 37.794 38.000 0.002 0.000 1.094 257 I HN -0.145 nan 8.210 nan 0.000 0.454 258 L N 0.778 122.093 121.223 0.154 0.000 2.275 258 L HA -0.068 4.275 4.340 0.005 0.000 0.215 258 L C 2.266 179.297 176.870 0.268 0.000 1.119 258 L CA 1.287 56.299 54.840 0.287 0.000 0.790 258 L CB -1.057 41.109 42.059 0.179 0.000 0.919 258 L HN 0.307 nan 8.230 nan 0.000 0.443 259 L N -0.361 120.944 121.223 0.137 0.000 2.127 259 L HA -0.214 4.130 4.340 0.005 0.000 0.211 259 L C 2.049 178.964 176.870 0.074 0.000 1.089 259 L CA 1.359 56.261 54.840 0.103 0.000 0.757 259 L CB -1.258 40.832 42.059 0.052 0.000 0.899 259 L HN 0.289 nan 8.230 nan 0.000 0.434 260 D N -1.480 118.912 120.400 -0.012 0.000 2.221 260 D HA -0.230 4.413 4.640 0.005 0.000 0.204 260 D C 1.924 178.224 176.300 -0.001 0.000 0.982 260 D CA 1.171 55.110 54.000 -0.101 0.000 0.857 260 D CB -0.263 40.275 40.800 -0.437 0.000 0.934 260 D HN 0.365 nan 8.370 nan 0.000 0.475 261 Y N 0.514 120.938 120.300 0.206 0.000 2.578 261 Y HA 0.077 4.630 4.550 0.005 0.000 0.297 261 Y C 2.124 178.089 175.900 0.108 0.000 1.176 261 Y CA 0.163 58.356 58.100 0.155 0.000 1.315 261 Y CB -0.128 38.420 38.460 0.146 0.000 1.031 261 Y HN -0.115 nan 8.280 nan 0.000 0.524 262 R N -0.193 120.403 120.500 0.161 0.000 2.127 262 R HA -0.160 4.183 4.340 0.005 0.000 0.238 262 R C 1.883 178.145 176.300 -0.063 0.000 1.134 262 R CA 1.260 57.365 56.100 0.007 0.000 0.975 262 R CB -0.411 29.904 30.300 0.024 0.000 0.865 262 R HN 0.387 nan 8.270 nan 0.000 0.447 263 L N -0.309 120.887 121.223 -0.045 0.000 2.083 263 L HA -0.176 4.167 4.340 0.005 0.000 0.209 263 L C 2.177 178.875 176.870 -0.287 0.000 1.083 263 L CA 1.370 56.163 54.840 -0.078 0.000 0.752 263 L CB -0.658 41.433 42.059 0.053 0.000 0.899 263 L HN 0.242 nan 8.230 nan 0.000 0.433 264 T N 0.251 114.457 114.554 -0.580 0.000 2.708 264 T HA -0.191 4.162 4.350 0.005 0.000 0.266 264 T C 1.830 176.371 174.700 -0.265 0.000 1.037 264 T CA 1.274 62.895 62.100 -0.800 0.000 1.146 264 T CB -0.269 68.208 68.868 -0.653 0.000 0.865 264 T HN 0.112 nan 8.240 nan 0.000 0.435 265 L N 1.150 122.274 121.223 -0.165 0.000 2.017 265 L HA 0.047 4.390 4.340 0.005 0.000 0.208 265 L C 2.186 179.020 176.870 -0.060 0.000 1.073 265 L CA 1.419 56.177 54.840 -0.137 0.000 0.745 265 L CB -0.800 40.960 42.059 -0.499 0.000 0.894 265 L HN 0.260 nan 8.230 nan 0.000 0.432 266 I N -0.260 120.269 120.570 -0.069 0.000 2.113 266 I HA -0.365 3.808 4.170 0.005 0.000 0.242 266 I C 2.327 178.475 176.117 0.052 0.000 1.064 266 I CA 1.876 63.173 61.300 -0.006 0.000 1.320 266 I CB -0.533 37.464 38.000 -0.004 0.000 1.028 266 I HN 0.385 nan 8.210 nan 0.000 0.406 267 D N 0.464 120.898 120.400 0.057 0.000 2.097 267 D HA -0.135 4.508 4.640 0.005 0.000 0.195 267 D C 2.225 178.670 176.300 0.242 0.000 0.989 267 D CA 1.269 55.370 54.000 0.169 0.000 0.827 267 D CB 0.003 40.919 40.800 0.194 0.000 0.966 267 D HN 0.105 nan 8.370 nan 0.000 0.456 268 V N 0.935 120.928 119.914 0.131 0.000 2.295 268 V HA -0.209 3.914 4.120 0.005 0.000 0.246 268 V C 2.658 178.904 176.094 0.254 0.000 1.049 268 V CA 1.196 63.602 62.300 0.177 0.000 1.024 268 V CB -0.345 31.583 31.823 0.174 0.000 0.648 268 V HN 0.239 nan 8.190 nan 0.000 0.447 269 I N 0.468 121.154 120.570 0.192 0.000 2.286 269 I HA -0.227 3.946 4.170 0.005 0.000 0.248 269 I C 2.670 178.886 176.117 0.165 0.000 1.115 269 I CA 1.338 62.742 61.300 0.173 0.000 1.392 269 I CB -0.615 37.448 38.000 0.105 0.000 1.065 269 I HN 0.287 nan 8.210 nan 0.000 0.418 270 A N 0.397 123.306 122.820 0.148 0.000 1.883 270 A HA -0.286 4.037 4.320 0.005 0.000 0.217 270 A C 2.085 179.724 177.584 0.092 0.000 1.186 270 A CA 2.000 54.097 52.037 0.099 0.000 0.624 270 A CB -1.038 18.003 19.000 0.067 0.000 0.822 270 A HN 0.413 nan 8.150 nan 0.000 0.444 271 H N -1.351 117.771 119.070 0.086 0.000 2.353 271 H HA -0.077 4.482 4.556 0.005 0.000 0.300 271 H C 1.911 177.290 175.328 0.085 0.000 1.090 271 H CA 1.679 57.773 56.048 0.076 0.000 1.327 271 H CB -0.175 29.638 29.762 0.085 0.000 1.383 271 H HN 0.399 nan 8.280 nan 0.000 0.508 272 L N -0.133 121.248 121.223 0.263 0.000 2.017 272 L HA -0.185 4.158 4.340 0.005 0.000 0.208 272 L C 2.542 179.581 176.870 0.281 0.000 1.073 272 L CA 1.560 56.546 54.840 0.244 0.000 0.745 272 L CB -1.096 41.135 42.059 0.286 0.000 0.894 272 L HN 0.443 nan 8.230 nan 0.000 0.432 273 C N -0.067 119.379 119.300 0.243 0.000 2.398 273 C HA -0.170 4.293 4.460 0.005 0.000 0.276 273 C C 2.769 177.867 174.990 0.179 0.000 1.222 273 C CA 1.186 60.337 59.018 0.221 0.000 1.746 273 C CB -0.922 26.894 27.740 0.126 0.000 2.039 273 C HN 0.616 nan 8.230 nan 0.000 0.470 274 E N -0.064 120.191 120.200 0.092 0.000 2.110 274 E HA -0.214 4.139 4.350 0.005 0.000 0.193 274 E C 2.037 178.647 176.600 0.017 0.000 0.988 274 E CA 1.277 57.697 56.400 0.033 0.000 0.804 274 E CB -0.607 29.065 29.700 -0.047 0.000 0.745 274 E HN 0.778 nan 8.360 nan 0.000 0.458 275 M N -0.541 119.050 119.600 -0.015 0.000 2.086 275 M HA -0.211 4.272 4.480 0.005 0.000 0.261 275 M C 1.948 178.170 176.300 -0.131 0.000 1.067 275 M CA 1.552 56.737 55.300 -0.192 0.000 1.116 275 M CB -0.183 32.191 32.600 -0.377 0.000 1.348 275 M HN 0.078 nan 8.290 nan 0.000 0.407 276 Y N -0.512 119.878 120.300 0.151 0.000 2.145 276 Y HA -0.278 4.274 4.550 0.003 0.000 0.286 276 Y C 2.669 178.674 175.900 0.175 0.000 1.145 276 Y CA 1.982 60.246 58.100 0.274 0.000 1.148 276 Y CB -0.419 38.170 38.460 0.215 0.000 0.981 276 Y HN 0.265 nan 8.280 nan 0.000 0.507 277 R N 1.203 121.857 120.500 0.257 0.000 2.073 277 R HA -0.205 4.138 4.340 0.005 0.000 0.234 277 R C 2.341 178.719 176.300 0.130 0.000 1.134 277 R CA 1.987 58.188 56.100 0.169 0.000 0.952 277 R CB -0.248 30.118 30.300 0.111 0.000 0.850 277 R HN 0.403 nan 8.270 nan 0.000 0.433 278 R N 0.191 120.737 120.500 0.076 0.000 2.280 278 R HA -0.008 4.335 4.340 0.005 0.000 0.207 278 R C 1.705 178.029 176.300 0.040 0.000 1.043 278 R CA 1.529 57.650 56.100 0.036 0.000 1.006 278 R CB -0.165 30.124 30.300 -0.019 0.000 0.885 278 R HN 0.223 nan 8.270 nan 0.000 0.467 279 S N 0.305 116.057 115.700 0.086 0.000 2.558 279 S HA 0.141 4.614 4.470 0.005 0.000 0.217 279 S C 0.800 175.546 174.600 0.243 0.000 0.975 279 S CA -0.476 57.776 58.200 0.087 0.000 0.912 279 S CB 0.016 63.288 63.200 0.120 0.000 0.776 279 S HN 0.142 nan 8.310 nan 0.000 0.526 280 I N 4.083 124.812 120.570 0.265 0.000 2.517 280 I HA 0.342 4.515 4.170 0.005 0.000 0.285 280 I C -2.129 174.132 176.117 0.240 0.000 1.106 280 I CA -2.815 58.653 61.300 0.279 0.000 1.402 280 I CB -0.650 37.494 38.000 0.239 0.000 1.399 280 I HN 0.112 nan 8.210 nan 0.000 0.535 281 P HA 0.375 nan 4.420 nan 0.000 0.272 281 P C -0.008 177.471 177.300 0.299 0.000 1.240 281 P CA -0.357 62.897 63.100 0.257 0.000 0.791 281 P CB 0.596 32.457 31.700 0.268 0.000 0.978 282 R N 0.000 120.612 120.500 0.187 0.000 2.786 282 R HA 0.000 4.343 4.340 0.005 0.000 0.208 282 R CA 0.000 56.148 56.100 0.081 0.000 0.921 282 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 282 R HN 0.000 nan 8.270 nan 0.000 0.535