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 1nmc_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.281 176.300 -0.032 0.000 0.893 82 R CA 0.000 56.105 56.100 0.009 0.000 0.921 82 R CB 0.000 30.321 30.300 0.035 0.000 0.687 83 D N 0.527 120.938 120.400 0.019 0.000 2.487 83 D HA 0.373 5.013 4.640 0.000 0.000 0.262 83 D C -0.395 175.948 176.300 0.073 0.000 1.130 83 D CA -0.255 53.737 54.000 -0.014 0.000 1.038 83 D CB 0.768 41.607 40.800 0.065 0.000 1.142 83 D HN 0.038 nan 8.370 nan 0.000 0.575 84 F N 0.977 121.001 119.950 0.123 0.000 2.412 84 F HA 0.108 4.635 4.527 0.000 0.000 0.348 84 F C 1.135 177.019 175.800 0.141 0.000 1.102 84 F CA -0.610 57.475 58.000 0.141 0.000 1.196 84 F CB 0.118 39.168 39.000 0.084 0.000 1.144 84 F HN 0.093 nan 8.300 nan 0.000 0.541 85 N N 2.597 121.559 118.700 0.435 0.000 2.518 85 N HA 0.093 4.833 4.740 0.000 0.000 0.266 85 N C -1.093 174.484 175.510 0.110 0.000 1.196 85 N CA 0.095 53.304 53.050 0.265 0.000 0.947 85 N CB 0.246 38.884 38.487 0.252 0.000 1.098 85 N HN 0.412 nan 8.380 nan 0.000 0.450 86 N N 2.371 121.118 118.700 0.077 0.000 2.284 86 N HA 0.301 5.041 4.740 0.000 0.000 0.300 86 N C -0.883 174.778 175.510 0.251 0.000 1.047 86 N CA -0.483 52.615 53.050 0.080 0.000 0.821 86 N CB 1.373 39.882 38.487 0.037 0.000 1.337 86 N HN 0.442 nan 8.380 nan 0.000 0.482 87 L N 1.780 123.283 121.223 0.466 0.000 2.382 87 L HA 0.123 4.463 4.340 0.000 0.000 0.259 87 L C 1.680 178.702 176.870 0.254 0.000 1.291 87 L CA -0.092 54.952 54.840 0.340 0.000 1.176 87 L CB -0.874 41.327 42.059 0.236 0.000 1.373 87 L HN 0.669 nan 8.230 nan 0.000 0.426 88 T N -2.227 112.443 114.554 0.194 0.000 3.035 88 T HA 0.060 4.410 4.350 0.000 0.000 0.259 88 T C 0.889 175.558 174.700 -0.051 0.000 1.078 88 T CA 0.193 62.336 62.100 0.072 0.000 1.132 88 T CB 0.177 69.076 68.868 0.051 0.000 0.900 88 T HN 0.357 nan 8.240 nan 0.000 0.480 89 K N 0.706 120.963 120.400 -0.239 0.000 2.106 89 K HA 0.653 4.973 4.320 0.000 0.000 0.246 89 K C 0.418 176.832 176.600 -0.310 0.000 0.987 89 K CA -0.949 55.058 56.287 -0.467 0.000 0.904 89 K CB 1.308 33.209 32.500 -0.998 0.000 1.071 89 K HN 0.244 nan 8.250 nan 0.000 0.453 90 G N 0.402 109.073 108.800 -0.214 0.000 2.552 90 G HA2 0.468 4.428 3.960 0.000 0.000 0.318 90 G HA3 0.468 4.428 3.960 0.000 0.000 0.318 90 G C -0.454 174.424 174.900 -0.037 0.000 1.240 90 G CA -0.965 44.109 45.100 -0.043 0.000 1.002 90 G HN 0.343 nan 8.290 nan 0.000 0.493 91 L N -0.574 120.683 121.223 0.057 0.000 2.452 91 L HA 0.224 4.564 4.340 0.000 0.000 0.267 91 L C 0.383 177.228 176.870 -0.042 0.000 1.188 91 L CA -0.649 54.211 54.840 0.033 0.000 0.821 91 L CB 0.699 42.779 42.059 0.036 0.000 1.102 91 L HN 0.377 nan 8.230 nan 0.000 0.470 92 c N 0.132 118.679 118.600 -0.088 0.000 2.403 92 c HA 0.270 4.840 4.570 0.000 0.000 0.361 92 c C 0.801 174.810 174.090 -0.134 0.000 1.274 92 c CA -0.617 55.645 56.329 -0.112 0.000 2.433 92 c CB 0.806 43.236 42.510 -0.135 0.000 2.323 92 c HN 0.692 nan 8.230 nan 0.000 0.614 93 T N 2.344 116.823 114.554 -0.125 0.000 2.834 93 T HA 0.268 4.618 4.350 0.000 0.000 0.298 93 T C -0.077 174.484 174.700 -0.233 0.000 0.966 93 T CA 0.413 62.440 62.100 -0.121 0.000 1.141 93 T CB -0.176 68.640 68.868 -0.086 0.000 0.905 93 T HN 0.354 nan 8.240 nan 0.000 0.535 94 I N 4.427 124.846 120.570 -0.251 0.000 2.287 94 I HA 0.220 4.390 4.170 0.000 0.000 0.290 94 I C 0.989 176.883 176.117 -0.372 0.000 1.069 94 I CA -0.446 60.535 61.300 -0.532 0.000 1.237 94 I CB 0.561 38.065 38.000 -0.826 0.000 1.418 94 I HN 0.580 nan 8.210 nan 0.000 0.481 95 N N 3.363 121.748 118.700 -0.525 0.000 2.368 95 N HA 0.090 4.830 4.740 0.000 0.000 0.178 95 N C 0.078 175.269 175.510 -0.531 0.000 1.076 95 N CA 0.274 52.978 53.050 -0.576 0.000 0.889 95 N CB 0.705 38.520 38.487 -1.120 0.000 1.040 95 N HN 0.708 nan 8.380 nan 0.000 0.463 96 S N -1.346 113.941 115.700 -0.687 0.000 2.656 96 S HA 0.527 4.997 4.470 0.000 0.000 0.265 96 S C -2.118 171.989 174.600 -0.821 0.000 1.132 96 S CA -1.066 56.809 58.200 -0.542 0.000 0.819 96 S CB 0.950 64.065 63.200 -0.142 0.000 1.119 96 S HN 0.148 nan 8.310 nan 0.000 0.476 97 W N 0.882 122.111 121.300 -0.119 0.000 2.736 97 W HA 0.730 5.390 4.660 0.000 0.000 0.335 97 W C -0.061 176.481 176.519 0.038 0.000 1.059 97 W CA -0.278 57.014 57.345 -0.090 0.000 1.226 97 W CB 1.193 30.652 29.460 -0.002 0.000 1.416 97 W HN 1.049 nan 8.180 nan 0.000 0.505 98 H N -0.332 118.856 119.070 0.196 0.000 2.747 98 H HA 0.709 5.265 4.556 0.000 0.000 0.371 98 H C -0.458 174.933 175.328 0.105 0.000 1.161 98 H CA -1.477 54.665 56.048 0.157 0.000 1.167 98 H CB 0.725 30.539 29.762 0.087 0.000 1.732 98 H HN 0.306 nan 8.280 nan 0.000 0.544 99 I N 0.860 121.538 120.570 0.180 0.000 2.752 99 I HA 0.033 4.203 4.170 0.000 0.000 0.287 99 I C 0.345 176.540 176.117 0.130 0.000 1.188 99 I CA -0.005 61.242 61.300 -0.087 0.000 1.427 99 I CB -0.178 37.580 38.000 -0.404 0.000 1.365 99 I HN 0.725 nan 8.210 nan 0.000 0.585 100 Y N 3.786 124.008 120.300 -0.131 0.000 2.576 100 Y HA 0.614 5.164 4.550 0.000 0.000 0.282 100 Y C 0.947 176.845 175.900 -0.004 0.000 1.139 100 Y CA 0.512 58.610 58.100 -0.004 0.000 1.265 100 Y CB 0.449 38.900 38.460 -0.015 0.000 1.376 100 Y HN 0.715 nan 8.280 nan 0.000 0.511 101 G N 0.585 109.342 108.800 -0.071 0.000 2.720 101 G HA2 0.499 4.459 3.960 0.000 0.000 0.295 101 G HA3 0.499 4.459 3.960 0.000 0.000 0.295 101 G C -2.057 172.891 174.900 0.080 0.000 1.437 101 G CA -0.886 44.175 45.100 -0.064 0.000 0.886 101 G HN 0.033 nan 8.290 nan 0.000 0.509 102 K N 0.291 120.752 120.400 0.103 0.000 2.561 102 K HA 0.328 4.649 4.320 0.000 0.000 0.254 102 K C -0.615 176.108 176.600 0.206 0.000 0.942 102 K CA -0.573 55.792 56.287 0.131 0.000 0.818 102 K CB 1.908 34.422 32.500 0.023 0.000 1.306 102 K HN 0.537 nan 8.250 nan 0.000 0.435 103 D N 2.293 122.860 120.400 0.279 0.000 2.392 103 D HA -0.017 4.623 4.640 0.000 0.000 0.206 103 D C -0.246 176.159 176.300 0.175 0.000 1.046 103 D CA 0.137 54.302 54.000 0.274 0.000 0.865 103 D CB 0.080 41.161 40.800 0.469 0.000 0.969 103 D HN 0.635 nan 8.370 nan 0.000 0.509 104 N N 0.440 119.231 118.700 0.152 0.000 2.721 104 N HA -0.231 4.509 4.740 0.000 0.000 0.249 104 N C 1.099 176.671 175.510 0.102 0.000 1.072 104 N CA 0.738 53.864 53.050 0.126 0.000 0.710 104 N CB -1.208 37.351 38.487 0.119 0.000 0.993 104 N HN 0.465 nan 8.380 nan 0.000 0.547 105 A N -0.081 122.793 122.820 0.091 0.000 1.908 105 A HA -0.130 4.190 4.320 0.000 0.000 0.218 105 A C 2.182 179.779 177.584 0.021 0.000 1.181 105 A CA 2.040 54.095 52.037 0.031 0.000 0.627 105 A CB -0.274 18.724 19.000 -0.003 0.000 0.818 105 A HN 0.226 nan 8.150 nan 0.000 0.445 106 V N -0.538 119.409 119.914 0.054 0.000 2.667 106 V HA -0.172 3.948 4.120 0.000 0.000 0.252 106 V C 2.539 178.771 176.094 0.229 0.000 1.065 106 V CA 1.864 64.215 62.300 0.086 0.000 1.083 106 V CB -0.798 31.070 31.823 0.075 0.000 0.692 106 V HN 0.495 nan 8.190 nan 0.000 0.468 107 R N 0.029 120.641 120.500 0.187 0.000 2.061 107 R HA -0.028 4.312 4.340 0.000 0.000 0.230 107 R C 2.297 178.679 176.300 0.137 0.000 1.140 107 R CA 1.709 57.924 56.100 0.191 0.000 0.940 107 R CB -0.380 30.008 30.300 0.146 0.000 0.839 107 R HN 0.384 nan 8.270 nan 0.000 0.429 108 I N 0.044 120.669 120.570 0.092 0.000 2.286 108 I HA -0.183 3.987 4.170 0.000 0.000 0.248 108 I C 2.364 178.503 176.117 0.037 0.000 1.115 108 I CA 1.442 62.772 61.300 0.050 0.000 1.392 108 I CB -0.588 37.433 38.000 0.034 0.000 1.065 108 I HN 0.369 nan 8.210 nan 0.000 0.418 109 G N 0.081 108.911 108.800 0.050 0.000 2.535 109 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 109 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 109 G C 1.537 176.502 174.900 0.109 0.000 1.122 109 G CA 0.219 45.340 45.100 0.035 0.000 0.769 109 G HN 0.349 nan 8.290 nan 0.000 0.549 110 E N 0.699 120.979 120.200 0.133 0.000 2.265 110 E HA -0.126 4.224 4.350 0.000 0.000 0.196 110 E C -0.010 176.513 176.600 -0.129 0.000 0.996 110 E CA 0.859 57.179 56.400 -0.133 0.000 0.832 110 E CB 0.051 29.518 29.700 -0.389 0.000 0.756 110 E HN 0.381 nan 8.360 nan 0.000 0.491 111 D N -0.225 120.141 120.400 -0.058 0.000 3.060 111 D HA 0.265 4.905 4.640 0.000 0.000 0.326 111 D C -1.633 174.653 176.300 -0.023 0.000 1.253 111 D CA -0.134 53.834 54.000 -0.054 0.000 0.737 111 D CB 0.303 41.059 40.800 -0.074 0.000 1.260 111 D HN -0.136 nan 8.370 nan 0.000 0.542 112 S N -0.312 115.380 115.700 -0.014 0.000 2.627 112 S HA 0.197 4.667 4.470 0.000 0.000 0.268 112 S C -1.706 172.879 174.600 -0.026 0.000 1.130 112 S CA -0.810 57.386 58.200 -0.006 0.000 0.819 112 S CB 1.109 64.303 63.200 -0.010 0.000 1.100 112 S HN 0.053 nan 8.310 nan 0.000 0.465 113 D N 2.173 122.560 120.400 -0.022 0.000 2.713 113 D HA 0.289 4.929 4.640 0.000 0.000 0.229 113 D C -0.540 175.639 176.300 -0.202 0.000 1.136 113 D CA 0.227 54.163 54.000 -0.107 0.000 1.010 113 D CB 0.146 40.878 40.800 -0.114 0.000 1.084 113 D HN 0.124 nan 8.370 nan 0.000 0.495 114 V N 1.931 121.738 119.914 -0.178 0.000 2.394 114 V HA 0.227 4.347 4.120 0.000 0.000 0.282 114 V C 0.749 176.690 176.094 -0.256 0.000 1.031 114 V CA -0.835 61.326 62.300 -0.231 0.000 0.881 114 V CB 1.663 33.374 31.823 -0.187 0.000 0.982 114 V HN 0.230 nan 8.190 nan 0.000 0.451 115 L N 4.783 125.823 121.223 -0.305 0.000 2.456 115 L HA 0.246 4.586 4.340 0.000 0.000 0.272 115 L C 0.070 176.786 176.870 -0.257 0.000 1.189 115 L CA -0.202 54.475 54.840 -0.273 0.000 0.846 115 L CB 0.889 42.771 42.059 -0.294 0.000 1.111 115 L HN 0.352 nan 8.230 nan 0.000 0.475 116 V N 2.491 122.279 119.914 -0.210 0.000 2.572 116 V HA 0.248 4.368 4.120 0.000 0.000 0.291 116 V C 0.638 176.655 176.094 -0.128 0.000 1.039 116 V CA 0.044 62.230 62.300 -0.189 0.000 1.055 116 V CB 0.902 32.640 31.823 -0.141 0.000 0.969 116 V HN 1.024 nan 8.190 nan 0.000 0.482 117 T N 3.498 117.988 114.554 -0.107 0.000 2.669 117 T HA 0.843 5.193 4.350 0.000 0.000 0.283 117 T C -0.592 174.097 174.700 -0.019 0.000 1.019 117 T CA -1.033 61.035 62.100 -0.054 0.000 1.039 117 T CB 2.482 71.317 68.868 -0.055 0.000 1.374 117 T HN 0.589 nan 8.240 nan 0.000 0.523 118 R N -0.515 119.989 120.500 0.006 0.000 3.231 118 R HA 0.292 4.633 4.340 0.000 0.000 0.279 118 R C -1.655 174.655 176.300 0.017 0.000 0.990 118 R CA -0.628 55.465 56.100 -0.012 0.000 0.879 118 R CB 0.901 31.174 30.300 -0.045 0.000 1.289 118 R HN 0.976 nan 8.270 nan 0.000 0.529 119 E N 0.006 120.199 120.200 -0.012 0.000 2.260 119 E HA -0.136 4.214 4.350 0.000 0.000 0.204 119 E C -2.585 174.122 176.600 0.179 0.000 1.319 119 E CA 0.690 57.152 56.400 0.103 0.000 0.679 119 E CB -0.730 29.064 29.700 0.157 0.000 1.158 119 E HN 0.281 nan 8.360 nan 0.000 0.376 120 P HA 0.472 nan 4.420 nan 0.000 0.284 120 P C -0.782 176.342 177.300 -0.295 0.000 1.287 120 P CA -0.376 62.669 63.100 -0.091 0.000 0.824 120 P CB 0.959 32.540 31.700 -0.198 0.000 1.180 121 Y N -3.140 116.723 120.300 -0.728 0.000 2.871 121 Y HA 0.687 5.237 4.550 0.000 0.000 0.331 121 Y C -1.745 173.737 175.900 -0.697 0.000 1.378 121 Y CA -1.265 56.205 58.100 -1.051 0.000 1.079 121 Y CB 0.086 38.276 38.460 -0.450 0.000 1.441 121 Y HN 0.137 nan 8.280 nan 0.000 0.446 122 V N 0.551 120.240 119.914 -0.374 0.000 3.007 122 V HA 0.836 4.956 4.120 0.000 0.000 0.311 122 V C -0.837 175.071 176.094 -0.310 0.000 1.120 122 V CA -0.489 61.541 62.300 -0.450 0.000 0.980 122 V CB 1.654 32.843 31.823 -1.057 0.000 1.033 122 V HN 0.897 nan 8.190 nan 0.000 0.429 123 S N 0.969 116.565 115.700 -0.174 0.000 2.548 123 S HA 0.593 5.063 4.470 0.000 0.000 0.278 123 S C -0.972 173.682 174.600 0.091 0.000 1.150 123 S CA -0.377 57.799 58.200 -0.040 0.000 0.907 123 S CB 1.244 64.295 63.200 -0.247 0.000 1.108 123 S HN 0.875 nan 8.310 nan 0.000 0.459 124 c N 2.766 121.481 118.600 0.192 0.000 2.358 124 c HA 0.826 5.396 4.570 0.000 0.000 0.354 124 c C -0.140 173.961 174.090 0.018 0.000 1.183 124 c CA -0.596 55.839 56.329 0.178 0.000 2.150 124 c CB 0.906 43.611 42.510 0.325 0.000 2.361 124 c HN 0.866 nan 8.230 nan 0.000 0.535 125 D N 0.347 120.602 120.400 -0.241 0.000 2.450 125 D HA 0.390 5.030 4.640 0.000 0.000 0.238 125 D C -1.940 173.794 176.300 -0.943 0.000 1.020 125 D CA -1.611 51.921 54.000 -0.779 0.000 1.010 125 D CB 0.846 41.325 40.800 -0.534 0.000 1.342 125 D HN 0.094 nan 8.370 nan 0.000 0.530 126 P HA -0.060 nan 4.420 nan 0.000 0.222 126 P C 0.452 177.519 177.300 -0.388 0.000 1.147 126 P CA 1.085 63.556 63.100 -1.049 0.000 0.790 126 P CB 0.297 31.446 31.700 -0.918 0.000 0.780 127 D N -1.589 118.612 120.400 -0.332 0.000 2.449 127 D HA 0.029 4.669 4.640 0.000 0.000 0.210 127 D C 0.336 176.573 176.300 -0.105 0.000 1.094 127 D CA 0.222 54.125 54.000 -0.161 0.000 0.846 127 D CB 0.517 41.231 40.800 -0.144 0.000 1.003 127 D HN 0.305 nan 8.370 nan 0.000 0.504 128 E N -0.906 119.223 120.200 -0.119 0.000 2.388 128 E HA 0.450 4.800 4.350 0.000 0.000 0.281 128 E C -1.697 174.879 176.600 -0.039 0.000 1.046 128 E CA -0.992 55.369 56.400 -0.065 0.000 0.825 128 E CB 1.106 30.754 29.700 -0.086 0.000 1.243 128 E HN -0.031 nan 8.360 nan 0.000 0.438 129 c N 1.023 119.624 118.600 0.001 0.000 2.435 129 c HA 0.782 5.352 4.570 0.000 0.000 0.333 129 c C -0.195 173.849 174.090 -0.077 0.000 1.202 129 c CA -0.482 55.870 56.329 0.037 0.000 1.830 129 c CB 0.679 43.293 42.510 0.174 0.000 2.326 129 c HN 0.674 nan 8.230 nan 0.000 0.507 130 R N 0.592 121.049 120.500 -0.072 0.000 2.855 130 R HA 0.644 4.984 4.340 0.000 0.000 0.266 130 R C -1.497 174.677 176.300 -0.210 0.000 1.034 130 R CA -0.667 55.281 56.100 -0.252 0.000 0.944 130 R CB 1.143 31.262 30.300 -0.301 0.000 1.219 130 R HN 0.418 nan 8.270 nan 0.000 0.474 131 F N 0.891 120.359 119.950 -0.804 0.000 2.379 131 F HA 0.456 4.983 4.527 0.000 0.000 0.332 131 F C -0.210 174.780 175.800 -1.350 0.000 1.096 131 F CA -0.916 56.411 58.000 -1.121 0.000 1.105 131 F CB 0.727 38.719 39.000 -1.681 0.000 1.189 131 F HN 0.287 nan 8.300 nan 0.000 0.515 132 Y N 0.129 119.839 120.300 -0.983 0.000 2.553 132 Y HA 0.742 5.292 4.550 0.000 0.000 0.347 132 Y C -0.162 175.365 175.900 -0.621 0.000 1.019 132 Y CA -1.187 56.408 58.100 -0.842 0.000 1.032 132 Y CB 2.058 39.731 38.460 -1.312 0.000 1.284 132 Y HN 0.705 nan 8.280 nan 0.000 0.466 133 A N 1.045 123.819 122.820 -0.077 0.000 2.544 133 A HA 0.657 4.977 4.320 0.000 0.000 0.291 133 A C -2.653 174.999 177.584 0.113 0.000 1.055 133 A CA -0.655 51.431 52.037 0.082 0.000 0.651 133 A CB 0.932 20.088 19.000 0.260 0.000 1.296 133 A HN 0.450 nan 8.150 nan 0.000 0.431 134 L N 1.625 122.914 121.223 0.109 0.000 2.264 134 L HA 0.570 4.910 4.340 0.000 0.000 0.287 134 L C 0.953 177.855 176.870 0.054 0.000 1.039 134 L CA 0.143 55.039 54.840 0.092 0.000 0.829 134 L CB 0.821 42.955 42.059 0.124 0.000 1.211 134 L HN 0.818 nan 8.230 nan 0.000 0.427 135 S N 2.271 117.985 115.700 0.023 0.000 2.589 135 S HA 0.148 4.618 4.470 0.000 0.000 0.265 135 S C 0.742 175.351 174.600 0.016 0.000 1.342 135 S CA -0.085 58.105 58.200 -0.017 0.000 1.005 135 S CB 0.591 63.761 63.200 -0.051 0.000 0.909 135 S HN 0.649 nan 8.310 nan 0.000 0.555 136 Q N 1.229 121.029 119.800 0.001 0.000 2.179 136 Q HA 0.204 4.544 4.340 0.000 0.000 0.213 136 Q C 0.969 176.998 176.000 0.048 0.000 0.833 136 Q CA 0.534 56.364 55.803 0.045 0.000 0.990 136 Q CB 0.676 29.438 28.738 0.040 0.000 1.132 136 Q HN 1.162 nan 8.270 nan 0.000 0.493 137 G N 1.998 110.801 108.800 0.005 0.000 2.246 137 G HA2 -0.250 3.710 3.960 0.000 0.000 0.273 137 G HA3 -0.250 3.710 3.960 0.000 0.000 0.273 137 G C 0.059 174.912 174.900 -0.079 0.000 1.055 137 G CA 0.934 46.022 45.100 -0.020 0.000 0.851 137 G HN 0.315 nan 8.290 nan 0.000 0.500 138 T N -1.605 112.901 114.554 -0.079 0.000 2.786 138 T HA 0.679 5.029 4.350 0.000 0.000 0.316 138 T C -0.118 174.518 174.700 -0.107 0.000 1.503 138 T CA -0.167 61.889 62.100 -0.073 0.000 1.019 138 T CB 1.621 70.480 68.868 -0.016 0.000 1.415 138 T HN 1.066 nan 8.240 nan 0.000 0.496 139 T N -0.933 113.560 114.554 -0.103 0.000 2.934 139 T HA 0.610 4.960 4.350 0.000 0.000 0.283 139 T C 1.600 176.203 174.700 -0.161 0.000 1.005 139 T CA -1.039 60.974 62.100 -0.144 0.000 1.041 139 T CB 0.511 69.307 68.868 -0.120 0.000 1.042 139 T HN 0.550 nan 8.240 nan 0.000 0.505 140 I N -0.159 120.265 120.570 -0.243 0.000 2.194 140 I HA -0.158 4.012 4.170 0.000 0.000 0.246 140 I C 2.756 178.721 176.117 -0.254 0.000 1.093 140 I CA 1.312 62.361 61.300 -0.417 0.000 1.355 140 I CB -0.359 37.327 38.000 -0.525 0.000 1.046 140 I HN 0.531 nan 8.210 nan 0.000 0.413 141 R N 1.265 121.723 120.500 -0.071 0.000 2.299 141 R HA 0.118 4.458 4.340 0.000 0.000 0.197 141 R C 0.804 177.123 176.300 0.033 0.000 0.971 141 R CA 0.106 56.233 56.100 0.046 0.000 1.030 141 R CB -0.354 29.979 30.300 0.054 0.000 0.932 141 R HN 0.334 nan 8.270 nan 0.000 0.477 142 G N -0.329 108.470 108.800 -0.001 0.000 2.467 142 G HA2 0.053 4.013 3.960 0.000 0.000 0.257 142 G HA3 0.053 4.013 3.960 0.000 0.000 0.257 142 G C -0.008 174.898 174.900 0.010 0.000 1.227 142 G CA -0.525 44.582 45.100 0.012 0.000 0.835 142 G HN 0.196 nan 8.290 nan 0.000 0.556 143 K N -0.025 120.343 120.400 -0.054 0.000 2.211 143 K HA -0.136 4.184 4.320 0.000 0.000 0.204 143 K C 1.635 178.146 176.600 -0.150 0.000 1.047 143 K CA 1.306 57.516 56.287 -0.129 0.000 0.935 143 K CB -0.066 32.295 32.500 -0.232 0.000 0.728 143 K HN 0.694 nan 8.250 nan 0.000 0.452 144 H N -0.762 118.291 119.070 -0.027 0.000 2.556 144 H HA -0.005 4.551 4.556 0.000 0.000 0.268 144 H C 1.948 177.279 175.328 0.004 0.000 0.996 144 H CA 0.883 56.910 56.048 -0.035 0.000 1.157 144 H CB 0.181 29.894 29.762 -0.082 0.000 1.355 144 H HN 0.203 nan 8.280 nan 0.000 0.597 145 S N -0.182 115.590 115.700 0.120 0.000 2.489 145 S HA -0.116 4.354 4.470 0.000 0.000 0.228 145 S C 1.193 175.926 174.600 0.223 0.000 0.995 145 S CA -0.117 58.165 58.200 0.136 0.000 0.934 145 S CB -0.159 63.090 63.200 0.082 0.000 0.771 145 S HN 0.288 nan 8.310 nan 0.000 0.522 146 N N 2.256 121.066 118.700 0.183 0.000 2.434 146 N HA 0.293 5.033 4.740 0.000 0.000 0.268 146 N C 0.955 176.581 175.510 0.193 0.000 1.256 146 N CA 1.347 54.513 53.050 0.193 0.000 0.914 146 N CB 0.017 38.515 38.487 0.017 0.000 1.088 146 N HN 0.587 nan 8.380 nan 0.000 0.478 147 G N 2.244 111.197 108.800 0.254 0.000 2.144 147 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 147 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 147 G C 0.701 175.744 174.900 0.240 0.000 0.988 147 G CA 0.478 45.731 45.100 0.256 0.000 0.659 147 G HN 0.741 nan 8.290 nan 0.000 0.522 148 T N -1.103 113.565 114.554 0.190 0.000 3.227 148 T HA 0.281 4.631 4.350 0.000 0.000 0.257 148 T C 2.134 176.874 174.700 0.067 0.000 1.162 148 T CA 0.855 63.045 62.100 0.150 0.000 1.051 148 T CB 0.179 69.137 68.868 0.150 0.000 0.953 148 T HN 0.586 nan 8.240 nan 0.000 0.535 149 I N 0.458 121.006 120.570 -0.036 0.000 2.394 149 I HA -0.026 4.144 4.170 0.000 0.000 0.251 149 I C 0.573 176.581 176.117 -0.182 0.000 1.136 149 I CA 0.446 61.654 61.300 -0.153 0.000 1.425 149 I CB -0.099 37.749 38.000 -0.254 0.000 1.079 149 I HN 0.290 nan 8.210 nan 0.000 0.425 150 H N 1.035 120.117 119.070 0.019 0.000 2.972 150 H HA -0.034 4.522 4.556 0.000 0.000 0.343 150 H C 0.414 175.734 175.328 -0.013 0.000 1.054 150 H CA 0.784 56.830 56.048 -0.004 0.000 1.412 150 H CB 0.451 30.217 29.762 0.006 0.000 1.385 150 H HN 0.307 nan 8.280 nan 0.000 0.600 151 D N 0.805 121.240 120.400 0.059 0.000 2.392 151 D HA 0.081 4.721 4.640 0.000 0.000 0.206 151 D C -0.033 176.233 176.300 -0.056 0.000 1.046 151 D CA 0.097 54.098 54.000 0.002 0.000 0.865 151 D CB 0.575 41.358 40.800 -0.027 0.000 0.969 151 D HN 0.287 nan 8.370 nan 0.000 0.509 152 R N 0.521 120.926 120.500 -0.157 0.000 2.451 152 R HA 0.636 4.976 4.340 0.000 0.000 0.307 152 R C -0.988 175.212 176.300 -0.167 0.000 0.965 152 R CA -0.405 55.476 56.100 -0.366 0.000 0.865 152 R CB 1.861 31.618 30.300 -0.904 0.000 1.174 152 R HN 0.157 nan 8.270 nan 0.000 0.455 153 S N 0.575 116.276 115.700 0.001 0.000 2.643 153 S HA 0.091 4.561 4.470 0.000 0.000 0.270 153 S C 0.086 174.620 174.600 -0.109 0.000 1.166 153 S CA -1.002 57.153 58.200 -0.075 0.000 0.815 153 S CB 1.569 64.729 63.200 -0.066 0.000 1.139 153 S HN 0.549 nan 8.310 nan 0.000 0.472 154 Q N -0.078 119.434 119.800 -0.480 0.000 2.365 154 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 154 Q C -0.332 175.387 176.000 -0.469 0.000 0.929 154 Q CA 0.544 56.088 55.803 -0.432 0.000 0.948 154 Q CB -0.665 27.824 28.738 -0.415 0.000 1.043 154 Q HN 0.821 nan 8.270 nan 0.000 0.505 155 Y N 0.800 121.131 120.300 0.050 0.000 2.555 155 Y HA 0.373 4.923 4.550 0.000 0.000 0.259 155 Y C 0.522 176.433 175.900 0.019 0.000 1.179 155 Y CA -0.643 57.466 58.100 0.014 0.000 1.230 155 Y CB 0.369 38.823 38.460 -0.010 0.000 1.146 155 Y HN -0.015 nan 8.280 nan 0.000 0.526 156 R N 0.800 121.354 120.500 0.091 0.000 2.758 156 R HA 0.891 5.231 4.340 0.000 0.000 0.265 156 R C -0.639 175.685 176.300 0.039 0.000 1.016 156 R CA -0.835 55.317 56.100 0.087 0.000 1.040 156 R CB 1.677 32.059 30.300 0.136 0.000 1.152 156 R HN 0.097 nan 8.270 nan 0.000 0.503 157 A N 1.046 123.879 122.820 0.022 0.000 2.597 157 A HA 0.365 4.685 4.320 0.000 0.000 0.292 157 A C -1.884 175.692 177.584 -0.012 0.000 1.057 157 A CA -0.772 51.252 52.037 -0.022 0.000 0.674 157 A CB 1.315 20.287 19.000 -0.048 0.000 1.278 157 A HN 0.523 nan 8.150 nan 0.000 0.416 158 L N 2.702 123.903 121.223 -0.036 0.000 2.281 158 L HA 0.729 5.069 4.340 0.000 0.000 0.285 158 L C -0.175 176.677 176.870 -0.031 0.000 1.074 158 L CA -0.012 54.828 54.840 -0.000 0.000 0.817 158 L CB 0.002 42.068 42.059 0.011 0.000 1.168 158 L HN 0.629 nan 8.230 nan 0.000 0.434 159 I N 1.949 122.519 120.570 -0.000 0.000 2.910 159 I HA 0.874 5.044 4.170 0.000 0.000 0.310 159 I C -0.568 175.511 176.117 -0.064 0.000 1.043 159 I CA -0.643 60.647 61.300 -0.017 0.000 1.053 159 I CB 2.223 40.230 38.000 0.011 0.000 1.242 159 I HN 0.681 nan 8.210 nan 0.000 0.452 160 S N 2.528 118.138 115.700 -0.150 0.000 2.571 160 S HA 0.710 5.180 4.470 0.000 0.000 0.284 160 S C -1.248 173.327 174.600 -0.042 0.000 1.128 160 S CA -0.662 57.266 58.200 -0.454 0.000 0.970 160 S CB 0.797 63.412 63.200 -0.974 0.000 1.039 160 S HN 0.950 nan 8.310 nan 0.000 0.485 161 W N 0.725 121.830 121.300 -0.324 0.000 2.929 161 W HA 0.842 5.502 4.660 0.000 0.000 0.345 161 W C -3.343 173.035 176.519 -0.236 0.000 1.151 161 W CA -2.731 54.482 57.345 -0.221 0.000 1.111 161 W CB -0.349 29.020 29.460 -0.150 0.000 1.449 161 W HN 0.415 nan 8.180 nan 0.000 0.572 162 P HA 0.066 nan 4.420 nan 0.000 0.272 162 P C -0.454 176.597 177.300 -0.415 0.000 1.223 162 P CA -0.381 62.592 63.100 -0.212 0.000 0.784 162 P CB 0.601 32.234 31.700 -0.112 0.000 0.923 163 L N 2.756 123.641 121.223 -0.565 0.000 2.660 163 L HA -0.060 4.280 4.340 0.000 0.000 0.272 163 L C 0.625 177.042 176.870 -0.755 0.000 1.194 163 L CA 1.575 55.854 54.840 -0.935 0.000 0.945 163 L CB -1.102 40.554 42.059 -0.672 0.000 1.212 163 L HN 0.544 nan 8.230 nan 0.000 0.490 164 S N 1.112 116.213 115.700 -0.998 0.000 2.765 164 S HA -0.178 4.292 4.470 0.000 0.000 0.266 164 S C 0.636 175.230 174.600 -0.010 0.000 1.302 164 S CA 1.131 59.139 58.200 -0.319 0.000 1.274 164 S CB -1.421 61.632 63.200 -0.246 0.000 1.559 164 S HN 0.809 nan 8.310 nan 0.000 0.658 165 S N 2.522 118.256 115.700 0.056 0.000 2.669 165 S HA 0.628 5.098 4.470 0.000 0.000 0.270 165 S C -2.190 172.588 174.600 0.297 0.000 1.225 165 S CA -1.016 57.275 58.200 0.151 0.000 0.991 165 S CB 1.001 64.282 63.200 0.135 0.000 0.987 165 S HN 0.308 nan 8.310 nan 0.000 0.552 166 P HA 0.347 nan 4.420 nan 0.000 0.280 166 P C -2.916 173.995 177.300 -0.648 0.000 1.272 166 P CA -2.331 60.710 63.100 -0.098 0.000 0.819 166 P CB -0.277 31.371 31.700 -0.086 0.000 1.122 167 P HA 0.137 nan 4.420 nan 0.000 0.274 167 P C 0.016 176.884 177.300 -0.720 0.000 1.470 167 P CA 0.331 62.499 63.100 -1.554 0.000 1.001 167 P CB 0.105 30.688 31.700 -1.862 0.000 1.332 168 T N 2.605 116.853 114.554 -0.511 0.000 3.753 168 T HA 0.081 4.431 4.350 0.000 0.000 0.299 168 T C 0.566 175.035 174.700 -0.387 0.000 1.202 168 T CA 0.053 61.939 62.100 -0.357 0.000 0.945 168 T CB -0.577 68.168 68.868 -0.205 0.000 2.279 168 T HN 0.218 nan 8.240 nan 0.000 0.509 169 Y N 2.098 122.344 120.300 -0.090 0.000 2.844 169 Y HA -0.289 4.261 4.550 0.000 0.000 0.246 169 Y C 1.686 177.546 175.900 -0.067 0.000 1.359 169 Y CA 1.465 59.523 58.100 -0.070 0.000 1.432 169 Y CB -1.516 36.908 38.460 -0.060 0.000 0.889 169 Y HN 0.530 nan 8.280 nan 0.000 0.644 170 N N -1.706 116.988 118.700 -0.011 0.000 2.159 170 N HA 0.109 4.849 4.740 0.000 0.000 0.217 170 N C -0.408 175.089 175.510 -0.022 0.000 1.223 170 N CA 0.281 53.330 53.050 -0.002 0.000 0.896 170 N CB 0.110 38.606 38.487 0.015 0.000 1.064 170 N HN 0.072 nan 8.380 nan 0.000 0.518 171 S N 0.707 116.363 115.700 -0.073 0.000 2.562 171 S HA 0.301 4.771 4.470 0.000 0.000 0.275 171 S C -0.209 174.359 174.600 -0.053 0.000 1.281 171 S CA -0.696 57.472 58.200 -0.055 0.000 1.045 171 S CB 1.706 64.822 63.200 -0.140 0.000 0.962 171 S HN 0.235 nan 8.310 nan 0.000 0.503 172 R N 2.432 122.902 120.500 -0.051 0.000 2.360 172 R HA 0.361 4.701 4.340 0.000 0.000 0.318 172 R C -1.320 174.922 176.300 -0.097 0.000 0.950 172 R CA -0.434 55.621 56.100 -0.074 0.000 0.837 172 R CB 0.796 31.046 30.300 -0.083 0.000 1.165 172 R HN 0.478 nan 8.270 nan 0.000 0.458 173 V N 5.620 125.473 119.914 -0.101 0.000 2.485 173 V HA -0.029 4.091 4.120 0.000 0.000 0.287 173 V C 1.177 177.161 176.094 -0.182 0.000 1.022 173 V CA 0.495 62.719 62.300 -0.127 0.000 1.067 173 V CB 1.188 32.939 31.823 -0.120 0.000 0.967 173 V HN 0.803 nan 8.190 nan 0.000 0.479 174 E N 3.063 123.144 120.200 -0.199 0.000 2.140 174 E HA 0.071 4.421 4.350 0.000 0.000 0.191 174 E C 0.507 176.775 176.600 -0.553 0.000 0.973 174 E CA 1.017 57.255 56.400 -0.271 0.000 0.829 174 E CB 0.397 30.021 29.700 -0.127 0.000 0.781 174 E HN 0.930 nan 8.360 nan 0.000 0.466 175 c N -1.249 117.068 118.600 -0.472 0.000 3.216 175 c HA 0.512 5.082 4.570 0.000 0.000 0.346 175 c C -1.035 172.887 174.090 -0.281 0.000 1.384 175 c CA -1.343 54.622 56.329 -0.606 0.000 1.208 175 c CB 0.602 42.582 42.510 -0.884 0.000 1.483 175 c HN 0.022 nan 8.230 nan 0.000 0.453 176 I N 2.413 122.872 120.570 -0.186 0.000 2.321 176 I HA 0.760 4.930 4.170 0.000 0.000 0.291 176 I C 0.738 176.785 176.117 -0.118 0.000 0.998 176 I CA 0.878 62.118 61.300 -0.100 0.000 1.227 176 I CB 0.461 38.434 38.000 -0.045 0.000 1.368 176 I HN 1.414 nan 8.210 nan 0.000 0.466 177 G N 6.443 115.169 108.800 -0.124 0.000 2.316 177 G HA2 0.161 4.122 3.960 0.000 0.000 0.296 177 G HA3 0.161 4.122 3.960 0.000 0.000 0.296 177 G C -0.773 174.069 174.900 -0.097 0.000 1.399 177 G CA -0.712 44.240 45.100 -0.247 0.000 0.833 177 G HN 0.634 nan 8.290 nan 0.000 0.565 178 W N -0.029 121.275 121.300 0.006 0.000 3.132 178 W HA 0.608 5.268 4.660 0.000 0.000 0.364 178 W C 0.065 176.606 176.519 0.037 0.000 1.129 178 W CA 0.103 57.458 57.345 0.017 0.000 1.815 178 W CB 0.324 29.787 29.460 0.005 0.000 1.099 178 W HN 0.712 nan 8.180 nan 0.000 0.605 179 S N 1.367 117.171 115.700 0.175 0.000 2.537 179 S HA 0.613 5.083 4.470 0.000 0.000 0.270 179 S C -0.635 173.988 174.600 0.037 0.000 1.142 179 S CA -0.003 58.305 58.200 0.180 0.000 0.870 179 S CB 1.718 65.060 63.200 0.238 0.000 1.112 179 S HN 0.255 nan 8.310 nan 0.000 0.466 180 S N 1.859 117.593 115.700 0.057 0.000 2.661 180 S HA 0.850 5.320 4.470 0.000 0.000 0.268 180 S C -0.890 173.681 174.600 -0.049 0.000 1.162 180 S CA -0.448 57.766 58.200 0.023 0.000 0.817 180 S CB 1.465 64.726 63.200 0.102 0.000 1.141 180 S HN 0.948 nan 8.310 nan 0.000 0.477 181 T N -0.078 114.440 114.554 -0.059 0.000 2.786 181 T HA 0.754 5.104 4.350 0.000 0.000 0.316 181 T C -1.855 172.817 174.700 -0.047 0.000 1.503 181 T CA 0.105 62.104 62.100 -0.167 0.000 1.019 181 T CB 1.426 70.153 68.868 -0.235 0.000 1.415 181 T HN 1.528 nan 8.240 nan 0.000 0.496 182 S N 0.286 115.950 115.700 -0.061 0.000 2.565 182 S HA 0.755 5.225 4.470 0.000 0.000 0.274 182 S C -1.594 172.990 174.600 -0.028 0.000 1.144 182 S CA -0.103 58.083 58.200 -0.023 0.000 0.849 182 S CB 0.412 63.590 63.200 -0.038 0.000 1.103 182 S HN 1.673 nan 8.310 nan 0.000 0.455 183 c N 2.585 121.203 118.600 0.030 0.000 3.289 183 c HA 0.627 5.197 4.570 0.000 0.000 0.354 183 c C -1.165 173.032 174.090 0.179 0.000 1.201 183 c CA -0.850 55.544 56.329 0.109 0.000 1.199 183 c CB 0.534 43.113 42.510 0.117 0.000 1.511 183 c HN 1.026 nan 8.230 nan 0.000 0.506 184 H N 1.292 120.464 119.070 0.170 0.000 2.472 184 H HA 0.442 4.998 4.556 0.000 0.000 0.335 184 H C -0.157 175.377 175.328 0.343 0.000 1.136 184 H CA 0.898 57.050 56.048 0.172 0.000 1.264 184 H CB 2.119 31.880 29.762 -0.001 0.000 1.486 184 H HN 0.958 nan 8.280 nan 0.000 0.517 185 D N 1.405 121.971 120.400 0.276 0.000 2.440 185 D HA 0.167 4.807 4.640 0.000 0.000 0.216 185 D C 1.355 178.056 176.300 0.669 0.000 1.150 185 D CA 0.435 54.713 54.000 0.464 0.000 0.832 185 D CB 0.576 41.602 40.800 0.377 0.000 0.992 185 D HN 0.865 nan 8.370 nan 0.000 0.502 186 G N 0.806 110.085 108.800 0.798 0.000 2.399 186 G HA2 -0.355 3.605 3.960 0.000 0.000 0.216 186 G HA3 -0.355 3.605 3.960 0.000 0.000 0.216 186 G C 1.216 176.355 174.900 0.398 0.000 1.096 186 G CA 0.249 45.761 45.100 0.685 0.000 0.650 186 G HN 0.363 nan 8.290 nan 0.000 0.512 187 K N -0.235 120.315 120.400 0.250 0.000 2.063 187 K HA 0.350 4.670 4.320 0.000 0.000 0.204 187 K C 1.253 177.816 176.600 -0.062 0.000 1.039 187 K CA 1.478 57.796 56.287 0.053 0.000 0.957 187 K CB 0.133 32.585 32.500 -0.080 0.000 0.764 187 K HN 0.424 nan 8.250 nan 0.000 0.447 188 T N -0.952 113.387 114.554 -0.359 0.000 2.647 188 T HA 0.340 4.690 4.350 0.000 0.000 0.295 188 T C -1.744 172.387 174.700 -0.947 0.000 1.126 188 T CA -0.847 60.871 62.100 -0.638 0.000 1.040 188 T CB 1.599 70.192 68.868 -0.459 0.000 1.472 188 T HN 0.119 nan 8.240 nan 0.000 0.500 189 R N 1.184 121.337 120.500 -0.579 0.000 2.664 189 R HA 0.730 5.070 4.340 0.000 0.000 0.286 189 R C -0.846 175.366 176.300 -0.147 0.000 0.967 189 R CA -0.761 55.176 56.100 -0.271 0.000 0.933 189 R CB 1.499 31.788 30.300 -0.018 0.000 1.146 189 R HN 0.709 nan 8.270 nan 0.000 0.468 190 M N 3.014 122.640 119.600 0.043 0.000 2.243 190 M HA 0.373 4.853 4.480 0.000 0.000 0.324 190 M C -1.534 174.813 176.300 0.077 0.000 1.031 190 M CA -0.232 55.154 55.300 0.143 0.000 0.949 190 M CB 1.954 34.686 32.600 0.220 0.000 1.615 190 M HN 0.618 nan 8.290 nan 0.000 0.430 191 S N 5.161 120.919 115.700 0.098 0.000 2.536 191 S HA 0.777 5.247 4.470 0.000 0.000 0.298 191 S C -0.926 173.713 174.600 0.065 0.000 1.083 191 S CA -0.677 57.555 58.200 0.052 0.000 0.995 191 S CB 1.724 64.930 63.200 0.009 0.000 1.058 191 S HN 0.721 nan 8.310 nan 0.000 0.488 192 I N 1.379 121.958 120.570 0.014 0.000 2.569 192 I HA 0.458 4.628 4.170 0.000 0.000 0.290 192 I C -1.135 174.984 176.117 0.003 0.000 1.088 192 I CA -0.394 60.922 61.300 0.028 0.000 1.047 192 I CB 1.833 39.817 38.000 -0.027 0.000 1.237 192 I HN 0.514 nan 8.210 nan 0.000 0.421 193 c N 6.514 125.119 118.600 0.009 0.000 2.547 193 c HA 0.649 5.219 4.570 0.000 0.000 0.313 193 c C -0.187 173.828 174.090 -0.125 0.000 1.191 193 c CA -0.605 55.683 56.329 -0.069 0.000 1.474 193 c CB 1.594 44.043 42.510 -0.101 0.000 2.081 193 c HN 0.539 nan 8.230 nan 0.000 0.476 194 I N 3.057 123.453 120.570 -0.289 0.000 2.474 194 I HA 0.628 4.798 4.170 0.000 0.000 0.294 194 I C 0.258 175.793 176.117 -0.970 0.000 1.005 194 I CA 0.302 61.301 61.300 -0.500 0.000 1.113 194 I CB 1.918 39.610 38.000 -0.513 0.000 1.289 194 I HN 0.842 nan 8.210 nan 0.000 0.436 195 S N 3.548 118.760 115.700 -0.813 0.000 2.720 195 S HA 1.010 5.480 4.470 0.000 0.000 0.287 195 S C -0.337 174.095 174.600 -0.281 0.000 1.168 195 S CA -0.276 57.434 58.200 -0.818 0.000 0.832 195 S CB 2.079 65.065 63.200 -0.358 0.000 1.166 195 S HN 1.382 nan 8.310 nan 0.000 0.493 196 G N 0.301 109.168 108.800 0.112 0.000 2.541 196 G HA2 0.187 4.147 3.960 0.000 0.000 0.686 196 G HA3 0.187 4.147 3.960 0.000 0.000 0.686 196 G C -3.407 171.705 174.900 0.353 0.000 1.286 196 G CA -0.423 44.793 45.100 0.194 0.000 0.894 196 G HN 0.779 nan 8.290 nan 0.000 0.575 197 P HA 0.233 nan 4.420 nan 0.000 0.274 197 P C 0.554 177.917 177.300 0.105 0.000 1.256 197 P CA -0.439 62.722 63.100 0.102 0.000 0.795 197 P CB 0.611 32.337 31.700 0.043 0.000 1.038 198 N N 1.200 119.907 118.700 0.012 0.000 2.205 198 N HA -0.160 4.580 4.740 0.000 0.000 0.186 198 N C 1.075 176.589 175.510 0.006 0.000 1.015 198 N CA 1.387 54.429 53.050 -0.012 0.000 0.862 198 N CB -0.732 37.712 38.487 -0.070 0.000 0.986 198 N HN 0.565 nan 8.380 nan 0.000 0.429 199 N N -0.842 117.861 118.700 0.005 0.000 2.230 199 N HA 0.047 4.787 4.740 0.000 0.000 0.202 199 N C -0.224 175.286 175.510 -0.000 0.000 1.119 199 N CA 0.058 53.105 53.050 -0.005 0.000 0.851 199 N CB 0.112 38.594 38.487 -0.009 0.000 0.990 199 N HN -0.084 nan 8.380 nan 0.000 0.497 200 N N -0.088 118.623 118.700 0.018 0.000 2.577 200 N HA 0.289 5.030 4.740 0.000 0.000 0.285 200 N C -1.231 174.291 175.510 0.020 0.000 1.658 200 N CA -0.159 52.898 53.050 0.011 0.000 0.865 200 N CB 0.949 39.443 38.487 0.012 0.000 1.419 200 N HN 0.348 nan 8.380 nan 0.000 0.495 201 A N 0.378 123.216 122.820 0.030 0.000 2.287 201 A HA 0.767 5.087 4.320 0.000 0.000 0.273 201 A C 0.297 177.837 177.584 -0.073 0.000 1.091 201 A CA -0.066 51.984 52.037 0.022 0.000 0.817 201 A CB 0.427 19.510 19.000 0.138 0.000 1.069 201 A HN 0.367 nan 8.150 nan 0.000 0.492 202 S N -0.934 114.692 115.700 -0.122 0.000 2.537 202 S HA 0.734 5.204 4.470 0.000 0.000 0.271 202 S C -0.686 173.826 174.600 -0.147 0.000 1.148 202 S CA -0.126 58.000 58.200 -0.123 0.000 0.868 202 S CB 1.250 64.403 63.200 -0.078 0.000 1.115 202 S HN 2.046 nan 8.310 nan 0.000 0.461 203 A N 1.135 123.884 122.820 -0.118 0.000 2.317 203 A HA 0.844 5.164 4.320 0.000 0.000 0.327 203 A C -0.414 177.152 177.584 -0.030 0.000 1.178 203 A CA -0.867 51.128 52.037 -0.069 0.000 0.817 203 A CB 1.293 20.280 19.000 -0.022 0.000 1.189 203 A HN 1.796 nan 8.150 nan 0.000 0.489 204 V N 4.089 124.019 119.914 0.026 0.000 2.444 204 V HA 0.614 4.734 4.120 0.000 0.000 0.294 204 V C -1.252 174.923 176.094 0.136 0.000 1.022 204 V CA -0.625 61.703 62.300 0.047 0.000 0.850 204 V CB 1.088 32.948 31.823 0.063 0.000 0.992 204 V HN 0.671 nan 8.190 nan 0.000 0.426 205 I N 8.018 128.601 120.570 0.022 0.000 2.301 205 I HA 0.408 4.578 4.170 0.000 0.000 0.292 205 I C -0.612 175.537 176.117 0.053 0.000 1.046 205 I CA 0.179 61.484 61.300 0.009 0.000 1.282 205 I CB 0.884 38.765 38.000 -0.198 0.000 1.409 205 I HN 0.590 nan 8.210 nan 0.000 0.484 206 W N 7.207 128.483 121.300 -0.041 0.000 2.390 206 W HA 0.431 5.091 4.660 0.000 0.000 0.312 206 W C -0.543 176.017 176.519 0.068 0.000 1.123 206 W CA -0.611 56.740 57.345 0.010 0.000 1.202 206 W CB 0.468 29.925 29.460 -0.004 0.000 1.251 206 W HN 0.292 nan 8.180 nan 0.000 0.511 207 Y N 3.664 124.038 120.300 0.122 0.000 2.373 207 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 207 Y C 0.506 176.456 175.900 0.084 0.000 0.979 207 Y CA -1.587 56.558 58.100 0.075 0.000 1.080 207 Y CB 1.141 39.623 38.460 0.037 0.000 1.190 207 Y HN 0.596 nan 8.280 nan 0.000 0.446 208 N N 4.108 122.586 118.700 -0.370 0.000 2.735 208 N HA -0.260 4.480 4.740 0.000 0.000 0.248 208 N C -0.278 175.228 175.510 -0.007 0.000 1.083 208 N CA 1.500 54.407 53.050 -0.238 0.000 0.703 208 N CB -0.623 37.716 38.487 -0.246 0.000 1.005 208 N HN 0.894 nan 8.380 nan 0.000 0.550 209 R N -2.864 117.700 120.500 0.107 0.000 3.875 209 R HA -0.241 4.099 4.340 0.000 0.000 0.321 209 R C -0.559 175.969 176.300 0.380 0.000 1.196 209 R CA 1.399 57.651 56.100 0.253 0.000 0.868 209 R CB -1.871 28.503 30.300 0.123 0.000 1.333 209 R HN 0.527 nan 8.270 nan 0.000 0.522 210 R N -0.112 120.538 120.500 0.251 0.000 2.673 210 R HA 0.368 4.708 4.340 0.000 0.000 0.281 210 R C -2.758 173.341 176.300 -0.334 0.000 0.991 210 R CA -2.219 53.861 56.100 -0.034 0.000 0.896 210 R CB 2.241 32.529 30.300 -0.020 0.000 1.201 210 R HN -0.209 nan 8.270 nan 0.000 0.457 211 P HA 0.019 nan 4.420 nan 0.000 0.267 211 P C -0.054 177.022 177.300 -0.374 0.000 1.205 211 P CA 0.008 62.571 63.100 -0.897 0.000 0.765 211 P CB 0.951 32.138 31.700 -0.854 0.000 0.828 212 V N 1.704 121.468 119.914 -0.250 0.000 3.251 212 V HA 0.152 4.272 4.120 0.000 0.000 0.239 212 V C 0.539 176.591 176.094 -0.069 0.000 1.332 212 V CA 1.095 63.332 62.300 -0.104 0.000 1.224 212 V CB 0.623 32.437 31.823 -0.015 0.000 1.004 212 V HN 0.492 nan 8.190 nan 0.000 0.464 213 T N 0.559 115.072 114.554 -0.068 0.000 2.900 213 T HA 0.706 5.056 4.350 0.000 0.000 0.303 213 T C -1.466 173.213 174.700 -0.036 0.000 1.142 213 T CA -0.455 61.638 62.100 -0.013 0.000 1.007 213 T CB 2.777 71.692 68.868 0.077 0.000 1.156 213 T HN 0.208 nan 8.240 nan 0.000 0.490 214 E N 0.885 121.073 120.200 -0.020 0.000 2.340 214 E HA 0.726 5.076 4.350 0.000 0.000 0.273 214 E C -1.106 175.476 176.600 -0.031 0.000 0.891 214 E CA -0.586 55.794 56.400 -0.034 0.000 0.757 214 E CB 2.168 31.843 29.700 -0.042 0.000 1.231 214 E HN 0.460 nan 8.360 nan 0.000 0.439 215 I N 1.737 122.271 120.570 -0.061 0.000 2.534 215 I HA 0.366 4.536 4.170 0.000 0.000 0.288 215 I C -0.749 175.328 176.117 -0.065 0.000 1.077 215 I CA -1.026 60.227 61.300 -0.079 0.000 1.051 215 I CB 2.015 39.891 38.000 -0.207 0.000 1.234 215 I HN 0.382 nan 8.210 nan 0.000 0.425 216 N N 2.426 121.116 118.700 -0.017 0.000 2.508 216 N HA 0.200 4.940 4.740 0.000 0.000 0.285 216 N C -0.230 175.269 175.510 -0.018 0.000 1.144 216 N CA 0.050 53.088 53.050 -0.020 0.000 0.978 216 N CB 1.340 39.830 38.487 0.005 0.000 1.180 216 N HN 0.565 nan 8.380 nan 0.000 0.484 217 T N 1.794 116.285 114.554 -0.104 0.000 2.905 217 T HA -0.003 4.347 4.350 0.000 0.000 0.299 217 T C 0.835 175.483 174.700 -0.087 0.000 1.024 217 T CA 0.389 62.348 62.100 -0.235 0.000 1.151 217 T CB -0.040 68.719 68.868 -0.182 0.000 0.987 217 T HN 0.631 nan 8.240 nan 0.000 0.535 218 W N 3.816 125.069 121.300 -0.079 0.000 3.107 218 W HA 0.606 5.266 4.660 0.000 0.000 0.293 218 W C 1.160 177.659 176.519 -0.034 0.000 1.239 218 W CA 0.010 57.313 57.345 -0.070 0.000 1.653 218 W CB -0.066 29.322 29.460 -0.120 0.000 1.068 218 W HN 0.677 nan 8.180 nan 0.000 0.615 219 A N 0.835 123.572 122.820 -0.140 0.000 2.551 219 A HA 0.359 4.679 4.320 0.000 0.000 0.252 219 A C 1.205 178.747 177.584 -0.071 0.000 1.199 219 A CA -0.424 51.587 52.037 -0.043 0.000 0.972 219 A CB -0.237 18.734 19.000 -0.048 0.000 1.153 219 A HN 0.177 nan 8.150 nan 0.000 0.559 220 R N -0.332 120.108 120.500 -0.101 0.000 3.502 220 R HA -0.188 4.152 4.340 0.000 0.000 0.266 220 R C -0.586 175.678 176.300 -0.061 0.000 1.077 220 R CA 0.960 57.020 56.100 -0.066 0.000 0.718 220 R CB -2.121 28.163 30.300 -0.027 0.000 1.120 220 R HN 0.441 nan 8.270 nan 0.000 0.457 221 N N 0.644 119.292 118.700 -0.088 0.000 2.685 221 N HA 0.209 4.949 4.740 0.000 0.000 0.252 221 N C -0.413 175.061 175.510 -0.060 0.000 1.261 221 N CA -0.588 52.425 53.050 -0.061 0.000 0.768 221 N CB 0.511 38.968 38.487 -0.051 0.000 1.304 221 N HN 0.290 nan 8.380 nan 0.000 0.536 222 I N 1.281 121.838 120.570 -0.023 0.000 7.369 222 I HA -0.334 3.836 4.170 0.000 0.000 0.126 222 I C -0.082 176.079 176.117 0.072 0.000 1.710 222 I CA 0.084 61.413 61.300 0.047 0.000 2.273 222 I CB -0.737 37.244 38.000 -0.031 0.000 3.400 222 I HN 0.368 nan 8.210 nan 0.000 0.235 223 L N 7.175 128.420 121.223 0.038 0.000 2.490 223 L HA 0.364 4.704 4.340 0.000 0.000 0.274 223 L C 0.752 177.694 176.870 0.121 0.000 1.201 223 L CA 0.772 55.545 54.840 -0.112 0.000 0.869 223 L CB 0.370 42.261 42.059 -0.280 0.000 1.123 223 L HN 0.592 nan 8.230 nan 0.000 0.484 224 R N 2.118 122.687 120.500 0.116 0.000 2.692 224 R HA 0.659 4.999 4.340 0.000 0.000 0.269 224 R C -0.968 175.415 176.300 0.139 0.000 1.030 224 R CA -0.832 55.379 56.100 0.185 0.000 0.882 224 R CB 1.277 31.699 30.300 0.204 0.000 1.250 224 R HN 0.543 nan 8.270 nan 0.000 0.465 225 T N -1.035 113.554 114.554 0.059 0.000 2.598 225 T HA 0.182 4.532 4.350 0.000 0.000 0.254 225 T C 0.642 175.284 174.700 -0.097 0.000 0.889 225 T CA -0.418 61.622 62.100 -0.100 0.000 1.091 225 T CB 1.443 70.118 68.868 -0.321 0.000 1.437 225 T HN 0.667 nan 8.240 nan 0.000 0.542 226 Q N 0.237 119.928 119.800 -0.182 0.000 2.061 226 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 226 Q C -0.062 175.861 176.000 -0.127 0.000 0.984 226 Q CA 1.562 57.270 55.803 -0.159 0.000 0.846 226 Q CB 0.006 28.619 28.738 -0.207 0.000 0.902 226 Q HN 0.613 nan 8.270 nan 0.000 0.421 227 E N -0.563 119.542 120.200 -0.159 0.000 3.181 227 E HA -0.145 4.205 4.350 0.000 0.000 0.293 227 E C -0.534 175.854 176.600 -0.352 0.000 0.936 227 E CA 1.085 57.421 56.400 -0.107 0.000 0.975 227 E CB -2.098 27.678 29.700 0.127 0.000 1.496 227 E HN 0.478 nan 8.360 nan 0.000 0.429 228 S N -1.371 113.926 115.700 -0.671 0.000 2.643 228 S HA 0.493 4.963 4.470 0.000 0.000 0.270 228 S C -0.311 173.831 174.600 -0.764 0.000 1.166 228 S CA -0.632 57.078 58.200 -0.817 0.000 0.815 228 S CB 2.080 65.216 63.200 -0.107 0.000 1.139 228 S HN 0.219 nan 8.310 nan 0.000 0.472 229 E N 0.021 119.960 120.200 -0.435 0.000 2.404 229 E HA 0.432 4.782 4.350 0.000 0.000 0.261 229 E C 0.544 177.084 176.600 -0.101 0.000 1.074 229 E CA -0.824 55.462 56.400 -0.190 0.000 0.917 229 E CB 0.082 29.787 29.700 0.009 0.000 0.965 229 E HN 0.841 nan 8.360 nan 0.000 0.433 230 c N 1.350 119.911 118.600 -0.065 0.000 2.517 230 c HA 0.793 5.363 4.570 0.000 0.000 0.357 230 c C 0.116 174.229 174.090 0.038 0.000 1.485 230 c CA -0.892 55.422 56.329 -0.026 0.000 2.148 230 c CB 0.021 42.522 42.510 -0.014 0.000 2.019 230 c HN 0.603 nan 8.230 nan 0.000 0.576 231 V N -0.614 119.330 119.914 0.050 0.000 2.971 231 V HA 0.563 4.684 4.120 0.000 0.000 0.309 231 V C -0.466 175.688 176.094 0.099 0.000 1.130 231 V CA -0.242 62.103 62.300 0.075 0.000 0.964 231 V CB 1.379 33.226 31.823 0.040 0.000 1.029 231 V HN 1.193 nan 8.190 nan 0.000 0.427 232 c N 2.727 121.404 118.600 0.129 0.000 2.561 232 c HA 0.672 5.242 4.570 0.000 0.000 0.319 232 c C -0.398 173.787 174.090 0.159 0.000 1.198 232 c CA -0.594 55.816 56.329 0.136 0.000 1.665 232 c CB 1.177 43.776 42.510 0.148 0.000 2.258 232 c HN 1.019 nan 8.230 nan 0.000 0.493 233 H N 2.744 121.833 119.070 0.031 0.000 2.970 233 H HA 0.214 4.770 4.556 0.000 0.000 0.315 233 H C -0.038 175.287 175.328 -0.006 0.000 0.992 233 H CA 0.123 56.190 56.048 0.032 0.000 1.363 233 H CB 0.541 30.327 29.762 0.040 0.000 1.532 233 H HN 0.929 nan 8.280 nan 0.000 0.514 234 N N 3.636 122.117 118.700 -0.365 0.000 2.727 234 N HA -0.211 4.529 4.740 0.000 0.000 0.251 234 N C 1.046 176.267 175.510 -0.480 0.000 1.040 234 N CA 2.027 54.899 53.050 -0.297 0.000 0.712 234 N CB -1.248 37.019 38.487 -0.367 0.000 0.912 234 N HN 1.151 nan 8.380 nan 0.000 0.545 235 G N -2.481 105.796 108.800 -0.870 0.000 2.284 235 G HA2 -0.294 3.666 3.960 0.000 0.000 0.247 235 G HA3 -0.294 3.666 3.960 0.000 0.000 0.247 235 G C 0.077 174.673 174.900 -0.507 0.000 1.012 235 G CA 0.237 44.469 45.100 -1.445 0.000 0.618 235 G HN 0.969 nan 8.290 nan 0.000 0.521 236 V N 1.563 121.344 119.914 -0.223 0.000 2.432 236 V HA 0.478 4.598 4.120 0.000 0.000 0.271 236 V C 0.525 176.668 176.094 0.082 0.000 1.046 236 V CA -0.233 62.061 62.300 -0.009 0.000 0.945 236 V CB 1.162 33.028 31.823 0.072 0.000 0.992 236 V HN 0.506 nan 8.190 nan 0.000 0.471 237 c N 7.535 126.219 118.600 0.140 0.000 2.291 237 c HA 0.497 5.067 4.570 0.000 0.000 0.322 237 c C -2.353 171.851 174.090 0.190 0.000 1.205 237 c CA -1.474 54.955 56.329 0.166 0.000 1.495 237 c CB 0.631 43.250 42.510 0.182 0.000 2.127 237 c HN 0.611 nan 8.230 nan 0.000 0.452 238 P HA 0.535 nan 4.420 nan 0.000 0.278 238 P C -0.788 176.500 177.300 -0.020 0.000 1.238 238 P CA -0.117 62.926 63.100 -0.097 0.000 0.794 238 P CB 0.955 32.555 31.700 -0.166 0.000 0.955 239 V N 2.451 122.351 119.914 -0.023 0.000 2.851 239 V HA 0.372 4.492 4.120 0.000 0.000 0.307 239 V C -0.527 175.508 176.094 -0.098 0.000 1.129 239 V CA -0.828 61.443 62.300 -0.048 0.000 0.932 239 V CB 2.438 34.298 31.823 0.061 0.000 1.024 239 V HN 0.389 nan 8.190 nan 0.000 0.426 240 V N 4.538 124.329 119.914 -0.205 0.000 2.398 240 V HA 0.790 4.910 4.120 0.000 0.000 0.286 240 V C -1.238 174.777 176.094 -0.132 0.000 1.026 240 V CA -0.060 62.189 62.300 -0.086 0.000 0.868 240 V CB 1.211 32.984 31.823 -0.082 0.000 0.982 240 V HN 0.590 nan 8.190 nan 0.000 0.443 241 F N 2.857 122.904 119.950 0.162 0.000 2.575 241 F HA 0.865 5.392 4.527 0.000 0.000 0.330 241 F C 0.573 176.503 175.800 0.217 0.000 1.056 241 F CA -0.583 57.537 58.000 0.200 0.000 0.964 241 F CB 2.547 41.771 39.000 0.374 0.000 1.258 241 F HN 0.509 nan 8.300 nan 0.000 0.484 242 T N 0.283 115.034 114.554 0.329 0.000 2.916 242 T HA 0.431 4.781 4.350 0.000 0.000 0.305 242 T C -2.051 172.662 174.700 0.023 0.000 1.119 242 T CA -0.697 61.517 62.100 0.189 0.000 1.008 242 T CB 2.195 71.089 68.868 0.043 0.000 1.129 242 T HN 0.480 nan 8.240 nan 0.000 0.480 243 D N 0.216 120.595 120.400 -0.035 0.000 2.970 243 D HA 0.633 5.273 4.640 0.000 0.000 0.230 243 D C -0.143 176.114 176.300 -0.072 0.000 1.276 243 D CA 0.412 54.263 54.000 -0.248 0.000 0.910 243 D CB 1.638 41.915 40.800 -0.872 0.000 1.590 243 D HN 1.016 nan 8.370 nan 0.000 0.551 244 G N 1.208 109.980 108.800 -0.046 0.000 2.359 244 G HA2 0.333 4.293 3.960 0.000 0.000 0.303 244 G HA3 0.333 4.293 3.960 0.000 0.000 0.303 244 G C -0.538 174.372 174.900 0.016 0.000 1.293 244 G CA -0.150 44.950 45.100 0.001 0.000 0.964 244 G HN 0.823 nan 8.290 nan 0.000 0.531 245 S N -0.258 115.437 115.700 -0.009 0.000 2.584 245 S HA 0.628 5.098 4.470 0.000 0.000 0.270 245 S C 1.625 176.234 174.600 0.015 0.000 1.346 245 S CA 0.947 59.123 58.200 -0.040 0.000 1.018 245 S CB 1.470 64.593 63.200 -0.127 0.000 0.899 245 S HN 2.275 nan 8.310 nan 0.000 0.542 246 A N 1.790 124.604 122.820 -0.011 0.000 1.850 246 A HA 0.160 4.480 4.320 0.000 0.000 0.212 246 A C 1.807 179.263 177.584 -0.212 0.000 1.208 246 A CA 1.047 53.111 52.037 0.046 0.000 0.609 246 A CB -1.483 17.558 19.000 0.068 0.000 0.860 246 A HN 1.264 nan 8.150 nan 0.000 0.448 247 T N -1.253 113.183 114.554 -0.197 0.000 4.508 247 T HA 0.502 4.852 4.350 0.000 0.000 0.232 247 T C 0.368 174.667 174.700 -0.669 0.000 1.027 247 T CA 0.396 62.336 62.100 -0.267 0.000 0.999 247 T CB -0.830 67.981 68.868 -0.094 0.000 1.402 247 T HN 1.478 nan 8.240 nan 0.000 1.003 248 G N 1.725 109.746 108.800 -1.297 0.000 2.343 248 G HA2 0.373 4.333 3.960 0.000 0.000 0.289 248 G HA3 0.373 4.333 3.960 0.000 0.000 0.289 248 G C -3.400 170.688 174.900 -1.354 0.000 1.295 248 G CA -1.074 42.993 45.100 -1.722 0.000 0.869 248 G HN 0.235 nan 8.290 nan 0.000 0.522 249 P HA 0.559 nan 4.420 nan 0.000 0.279 249 P C -0.257 177.029 177.300 -0.024 0.000 1.239 249 P CA 0.332 63.280 63.100 -0.254 0.000 0.789 249 P CB 1.810 33.440 31.700 -0.118 0.000 0.933 250 A N 2.875 125.790 122.820 0.158 0.000 2.483 250 A HA 0.561 4.881 4.320 0.000 0.000 0.286 250 A C -0.813 176.871 177.584 0.168 0.000 1.207 250 A CA -0.718 51.405 52.037 0.144 0.000 0.764 250 A CB 1.134 20.230 19.000 0.161 0.000 1.341 250 A HN 0.512 nan 8.150 nan 0.000 0.428 251 E N 0.970 121.299 120.200 0.215 0.000 2.063 251 E HA 0.414 4.764 4.350 0.000 0.000 0.265 251 E C -1.035 175.793 176.600 0.380 0.000 0.919 251 E CA -0.275 56.303 56.400 0.297 0.000 0.756 251 E CB 1.324 31.265 29.700 0.402 0.000 1.120 251 E HN 0.476 nan 8.360 nan 0.000 0.414 252 T N 3.262 117.964 114.554 0.247 0.000 2.875 252 T HA 0.429 4.779 4.350 0.000 0.000 0.284 252 T C 0.051 174.869 174.700 0.196 0.000 0.995 252 T CA -0.547 61.696 62.100 0.237 0.000 1.060 252 T CB 0.911 69.852 68.868 0.121 0.000 0.967 252 T HN 0.262 nan 8.240 nan 0.000 0.476 253 R N 1.681 122.319 120.500 0.229 0.000 2.795 253 R HA 0.638 4.978 4.340 0.000 0.000 0.275 253 R C -0.973 175.418 176.300 0.151 0.000 0.981 253 R CA -0.887 55.257 56.100 0.074 0.000 0.917 253 R CB 2.058 32.182 30.300 -0.293 0.000 1.202 253 R HN 0.515 nan 8.270 nan 0.000 0.469 254 I N 2.377 122.950 120.570 0.004 0.000 2.410 254 I HA 0.314 4.484 4.170 0.000 0.000 0.286 254 I C -1.017 174.976 176.117 -0.207 0.000 1.009 254 I CA -0.738 60.497 61.300 -0.107 0.000 1.111 254 I CB 1.023 38.815 38.000 -0.346 0.000 1.262 254 I HN 0.387 nan 8.210 nan 0.000 0.443 255 Y N 5.034 125.225 120.300 -0.182 0.000 2.352 255 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 255 Y C -0.625 174.897 175.900 -0.631 0.000 1.166 255 Y CA -0.240 57.669 58.100 -0.319 0.000 1.182 255 Y CB 1.361 39.616 38.460 -0.342 0.000 1.216 255 Y HN 0.327 nan 8.280 nan 0.000 0.474 256 Y N 3.290 123.453 120.300 -0.228 0.000 2.464 256 Y HA 0.385 4.935 4.550 0.000 0.000 0.326 256 Y C -0.973 174.793 175.900 -0.223 0.000 0.969 256 Y CA -0.998 57.014 58.100 -0.146 0.000 1.270 256 Y CB 0.257 38.669 38.460 -0.080 0.000 1.103 256 Y HN 0.387 nan 8.280 nan 0.000 0.491 257 F N 2.122 122.181 119.950 0.182 0.000 2.380 257 F HA 0.612 5.139 4.527 0.000 0.000 0.321 257 F C 0.132 175.948 175.800 0.026 0.000 1.103 257 F CA -1.103 56.962 58.000 0.109 0.000 1.067 257 F CB 1.421 40.473 39.000 0.086 0.000 1.265 257 F HN 0.171 nan 8.300 nan 0.000 0.517 258 K N 1.037 121.534 120.400 0.162 0.000 2.651 258 K HA 0.212 4.532 4.320 0.000 0.000 0.259 258 K C -0.978 175.531 176.600 -0.152 0.000 1.017 258 K CA -0.353 55.916 56.287 -0.029 0.000 0.897 258 K CB 0.698 33.175 32.500 -0.038 0.000 1.262 258 K HN 0.738 nan 8.250 nan 0.000 0.460 259 E N 2.424 122.353 120.200 -0.451 0.000 2.476 259 E HA -0.259 4.091 4.350 0.000 0.000 0.251 259 E C 0.499 176.595 176.600 -0.841 0.000 1.130 259 E CA 0.802 56.543 56.400 -1.098 0.000 0.736 259 E CB -1.421 28.026 29.700 -0.422 0.000 1.298 259 E HN 1.162 nan 8.360 nan 0.000 0.400 260 G N -0.053 108.451 108.800 -0.494 0.000 2.189 260 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 260 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 260 G C 0.169 175.111 174.900 0.070 0.000 0.975 260 G CA 1.017 46.039 45.100 -0.129 0.000 0.644 260 G HN 0.269 nan 8.290 nan 0.000 0.537 261 K N -0.078 120.380 120.400 0.097 0.000 2.182 261 K HA 0.626 4.946 4.320 0.000 0.000 0.262 261 K C 0.465 177.217 176.600 0.253 0.000 0.957 261 K CA -0.933 55.451 56.287 0.161 0.000 0.842 261 K CB 1.583 34.120 32.500 0.061 0.000 1.099 261 K HN 0.203 nan 8.250 nan 0.000 0.438 262 I N 4.623 125.335 120.570 0.236 0.000 2.452 262 I HA -0.061 4.109 4.170 0.000 0.000 0.287 262 I C 1.173 177.336 176.117 0.078 0.000 1.079 262 I CA 0.099 61.473 61.300 0.123 0.000 1.387 262 I CB 0.407 38.507 38.000 0.166 0.000 1.404 262 I HN 0.554 nan 8.210 nan 0.000 0.522 263 L N 6.542 127.793 121.223 0.047 0.000 2.202 263 L HA 0.123 4.463 4.340 0.000 0.000 0.205 263 L C 0.630 177.500 176.870 0.001 0.000 1.083 263 L CA 0.730 55.585 54.840 0.026 0.000 0.790 263 L CB -0.166 41.908 42.059 0.025 0.000 0.942 263 L HN 0.705 nan 8.230 nan 0.000 0.452 264 K N -1.215 119.207 120.400 0.037 0.000 2.999 264 K HA 0.241 4.561 4.320 0.000 0.000 0.295 264 K C -2.047 174.603 176.600 0.084 0.000 1.082 264 K CA -1.002 55.279 56.287 -0.010 0.000 0.816 264 K CB 0.650 33.076 32.500 -0.123 0.000 1.492 264 K HN 0.058 nan 8.250 nan 0.000 0.362 265 W N 0.489 121.634 121.300 -0.259 0.000 3.213 265 W HA 0.623 5.284 4.660 0.000 0.000 0.318 265 W C -1.849 174.492 176.519 -0.298 0.000 1.248 265 W CA -0.595 56.446 57.345 -0.506 0.000 1.187 265 W CB 1.433 30.073 29.460 -1.367 0.000 1.403 265 W HN 0.910 nan 8.180 nan 0.000 0.556 266 E N 1.685 121.989 120.200 0.173 0.000 2.366 266 E HA 0.522 4.873 4.350 0.000 0.000 0.278 266 E C -2.936 173.815 176.600 0.252 0.000 0.923 266 E CA -2.161 54.288 56.400 0.083 0.000 0.761 266 E CB 2.965 32.715 29.700 0.084 0.000 1.231 266 E HN 0.014 nan 8.360 nan 0.000 0.443 267 P HA 0.029 nan 4.420 nan 0.000 0.274 267 P C 0.135 177.569 177.300 0.223 0.000 1.237 267 P CA -0.555 62.677 63.100 0.220 0.000 0.793 267 P CB 0.962 32.778 31.700 0.193 0.000 0.977 268 L N 1.153 122.493 121.223 0.196 0.000 2.525 268 L HA 0.169 4.509 4.340 0.000 0.000 0.278 268 L C 0.303 177.329 176.870 0.261 0.000 1.218 268 L CA 0.429 55.426 54.840 0.261 0.000 0.878 268 L CB 0.169 42.331 42.059 0.173 0.000 1.127 268 L HN 0.532 nan 8.230 nan 0.000 0.492 269 A N 3.333 126.342 122.820 0.315 0.000 2.387 269 A HA 0.891 5.211 4.320 0.000 0.000 0.303 269 A C 0.050 177.639 177.584 0.008 0.000 1.145 269 A CA 0.198 52.252 52.037 0.028 0.000 0.801 269 A CB 1.523 20.393 19.000 -0.217 0.000 1.342 269 A HN 1.237 nan 8.150 nan 0.000 0.440 270 G N -0.896 107.894 108.800 -0.017 0.000 2.610 270 G HA2 0.134 4.094 3.960 0.000 0.000 0.304 270 G HA3 0.134 4.094 3.960 0.000 0.000 0.304 270 G C 0.558 175.487 174.900 0.049 0.000 1.309 270 G CA 0.669 45.770 45.100 0.002 0.000 0.906 270 G HN 2.060 nan 8.290 nan 0.000 0.521 271 T N -1.150 113.443 114.554 0.064 0.000 3.113 271 T HA 0.564 4.914 4.350 0.000 0.000 0.256 271 T C 1.354 176.163 174.700 0.181 0.000 1.131 271 T CA 1.618 63.789 62.100 0.118 0.000 1.074 271 T CB 0.024 68.977 68.868 0.141 0.000 0.944 271 T HN 2.177 nan 8.240 nan 0.000 0.516 272 A N 1.957 124.828 122.820 0.085 0.000 2.520 272 A HA 0.346 4.666 4.320 0.000 0.000 0.245 272 A C 1.415 179.114 177.584 0.191 0.000 1.072 272 A CA -0.503 51.552 52.037 0.030 0.000 0.761 272 A CB 0.419 19.354 19.000 -0.109 0.000 1.004 272 A HN 0.217 nan 8.150 nan 0.000 0.499 273 K N 0.902 121.493 120.400 0.319 0.000 2.098 273 K HA 0.024 4.344 4.320 0.000 0.000 0.203 273 K C 0.594 177.483 176.600 0.482 0.000 1.051 273 K CA 1.222 57.730 56.287 0.367 0.000 0.957 273 K CB 0.023 32.705 32.500 0.305 0.000 0.738 273 K HN 0.864 nan 8.250 nan 0.000 0.447 274 H N -0.779 118.474 119.070 0.305 0.000 2.930 274 H HA 0.333 4.889 4.556 0.000 0.000 0.371 274 H C -1.351 174.074 175.328 0.161 0.000 1.169 274 H CA -0.659 55.555 56.048 0.275 0.000 1.157 274 H CB 1.759 31.760 29.762 0.398 0.000 1.789 274 H HN -0.161 nan 8.280 nan 0.000 0.547 275 I N 3.831 124.299 120.570 -0.170 0.000 2.478 275 I HA 0.246 4.416 4.170 0.000 0.000 0.287 275 I C -0.526 175.479 176.117 -0.187 0.000 1.042 275 I CA -0.430 60.801 61.300 -0.116 0.000 1.067 275 I CB 1.757 39.722 38.000 -0.059 0.000 1.233 275 I HN 0.596 nan 8.210 nan 0.000 0.431 276 E N 4.506 124.654 120.200 -0.088 0.000 2.367 276 E HA 0.315 4.665 4.350 0.000 0.000 0.273 276 E C -0.773 175.800 176.600 -0.044 0.000 0.903 276 E CA -0.785 55.582 56.400 -0.055 0.000 0.764 276 E CB 2.147 31.853 29.700 0.010 0.000 1.252 276 E HN 0.441 nan 8.360 nan 0.000 0.446 277 E N 0.310 120.483 120.200 -0.045 0.000 2.131 277 E HA -0.216 4.135 4.350 0.000 0.000 0.166 277 E C -0.655 175.897 176.600 -0.080 0.000 1.514 277 E CA 0.162 56.520 56.400 -0.070 0.000 0.646 277 E CB -1.394 28.238 29.700 -0.113 0.000 1.051 277 E HN 0.334 nan 8.360 nan 0.000 0.315 278 c N 1.790 120.341 118.600 -0.081 0.000 2.637 278 c HA 0.232 4.802 4.570 0.000 0.000 0.418 278 c C 1.086 175.137 174.090 -0.064 0.000 1.319 278 c CA -0.381 55.904 56.329 -0.073 0.000 1.949 278 c CB 0.627 43.086 42.510 -0.085 0.000 2.639 278 c HN 0.442 nan 8.230 nan 0.000 0.594 279 S N 1.657 117.341 115.700 -0.027 0.000 2.456 279 S HA 0.547 5.017 4.470 0.000 0.000 0.316 279 S C -0.441 174.169 174.600 0.017 0.000 1.089 279 S CA -0.457 57.751 58.200 0.013 0.000 1.101 279 S CB 0.580 63.826 63.200 0.077 0.000 0.995 279 S HN 0.855 nan 8.310 nan 0.000 0.468 280 c N 3.169 121.777 118.600 0.014 0.000 2.707 280 c HA 0.906 5.476 4.570 0.000 0.000 0.313 280 c C -0.793 173.352 174.090 0.091 0.000 1.209 280 c CA -1.041 55.279 56.329 -0.014 0.000 1.635 280 c CB 0.400 42.873 42.510 -0.063 0.000 2.206 280 c HN 0.976 nan 8.230 nan 0.000 0.485 281 Y N -0.734 119.553 120.300 -0.021 0.000 2.625 281 Y HA 0.849 5.399 4.550 0.000 0.000 0.338 281 Y C -0.330 175.586 175.900 0.027 0.000 1.123 281 Y CA -0.831 57.279 58.100 0.017 0.000 1.046 281 Y CB 1.088 39.590 38.460 0.069 0.000 1.299 281 Y HN 0.896 nan 8.280 nan 0.000 0.464 282 G N 0.867 109.760 108.800 0.156 0.000 2.563 282 G HA2 0.598 4.558 3.960 0.000 0.000 0.302 282 G HA3 0.598 4.558 3.960 0.000 0.000 0.302 282 G C -1.972 173.059 174.900 0.219 0.000 1.301 282 G CA -0.854 44.288 45.100 0.069 0.000 0.965 282 G HN 0.952 nan 8.290 nan 0.000 0.480 283 E N 0.945 121.272 120.200 0.212 0.000 2.422 283 E HA 0.244 4.594 4.350 0.000 0.000 0.289 283 E C -0.425 176.271 176.600 0.160 0.000 0.985 283 E CA -0.793 55.794 56.400 0.311 0.000 0.812 283 E CB 1.107 31.033 29.700 0.376 0.000 1.226 283 E HN 0.645 nan 8.360 nan 0.000 0.419 284 R N 2.385 122.965 120.500 0.133 0.000 3.127 284 R HA -0.207 4.134 4.340 0.000 0.000 0.247 284 R C 0.581 176.869 176.300 -0.019 0.000 0.896 284 R CA 0.908 57.037 56.100 0.049 0.000 0.624 284 R CB -2.369 27.953 30.300 0.036 0.000 1.154 284 R HN 1.217 nan 8.270 nan 0.000 0.474 285 A N -0.558 122.207 122.820 -0.093 0.000 2.816 285 A HA -0.293 4.027 4.320 0.000 0.000 0.270 285 A C 0.300 177.737 177.584 -0.245 0.000 1.413 285 A CA 2.037 53.860 52.037 -0.357 0.000 0.866 285 A CB -0.853 17.966 19.000 -0.302 0.000 1.032 285 A HN 0.722 nan 8.150 nan 0.000 0.642 286 E N -1.169 118.962 120.200 -0.116 0.000 2.331 286 E HA 0.735 5.085 4.350 0.000 0.000 0.275 286 E C -0.870 175.686 176.600 -0.073 0.000 0.895 286 E CA -0.837 55.517 56.400 -0.077 0.000 0.753 286 E CB 1.340 31.015 29.700 -0.043 0.000 1.216 286 E HN 0.469 nan 8.360 nan 0.000 0.434 287 I N 2.549 123.066 120.570 -0.088 0.000 2.433 287 I HA 0.366 4.536 4.170 0.000 0.000 0.292 287 I C -0.674 175.317 176.117 -0.211 0.000 1.001 287 I CA -0.568 60.647 61.300 -0.142 0.000 1.119 287 I CB 2.250 40.205 38.000 -0.075 0.000 1.289 287 I HN 0.406 nan 8.210 nan 0.000 0.438 288 T N 4.569 118.870 114.554 -0.422 0.000 2.841 288 T HA 0.419 4.769 4.350 0.000 0.000 0.285 288 T C -0.825 173.628 174.700 -0.412 0.000 0.991 288 T CA -0.371 61.474 62.100 -0.425 0.000 0.966 288 T CB 1.025 69.551 68.868 -0.570 0.000 0.962 288 T HN 0.510 nan 8.240 nan 0.000 0.438 289 c N 2.942 121.421 118.600 -0.201 0.000 2.408 289 c HA 0.722 5.292 4.570 0.000 0.000 0.321 289 c C 0.626 174.673 174.090 -0.072 0.000 1.245 289 c CA -0.794 55.461 56.329 -0.122 0.000 1.523 289 c CB 1.026 43.474 42.510 -0.102 0.000 2.178 289 c HN 0.868 nan 8.230 nan 0.000 0.488 290 T N 2.349 116.885 114.554 -0.031 0.000 2.767 290 T HA 0.557 4.907 4.350 0.000 0.000 0.284 290 T C 0.073 174.755 174.700 -0.029 0.000 0.973 290 T CA -0.202 61.884 62.100 -0.024 0.000 0.996 290 T CB 0.530 69.397 68.868 -0.002 0.000 0.927 290 T HN 0.843 nan 8.240 nan 0.000 0.456 291 c N 1.914 120.488 118.600 -0.043 0.000 3.188 291 c HA 0.771 5.342 4.570 0.000 0.000 0.379 291 c C 0.066 174.145 174.090 -0.019 0.000 2.263 291 c CA -1.152 55.152 56.329 -0.041 0.000 1.616 291 c CB 1.210 43.688 42.510 -0.054 0.000 2.632 291 c HN 0.868 nan 8.230 nan 0.000 0.488 292 R N 0.683 121.182 120.500 -0.002 0.000 2.561 292 R HA 0.300 4.640 4.340 0.000 0.000 0.297 292 R C -0.591 175.783 176.300 0.125 0.000 0.969 292 R CA -0.193 55.934 56.100 0.046 0.000 0.879 292 R CB 1.239 31.549 30.300 0.017 0.000 1.178 292 R HN 0.805 nan 8.270 nan 0.000 0.445 293 D N 2.297 122.808 120.400 0.184 0.000 2.333 293 D HA -0.052 4.588 4.640 0.000 0.000 0.208 293 D C 0.992 177.513 176.300 0.369 0.000 0.984 293 D CA 0.498 54.679 54.000 0.301 0.000 0.873 293 D CB 0.209 41.188 40.800 0.299 0.000 0.935 293 D HN 0.805 nan 8.370 nan 0.000 0.521 294 N N -0.493 118.368 118.700 0.268 0.000 2.757 294 N HA -0.395 4.345 4.740 0.000 0.000 0.164 294 N C 1.225 176.878 175.510 0.238 0.000 0.240 294 N CA 2.560 55.753 53.050 0.238 0.000 1.823 294 N CB -1.445 37.203 38.487 0.269 0.000 1.236 294 N HN 0.278 nan 8.380 nan 0.000 0.414 295 W N 1.434 122.713 121.300 -0.035 0.000 2.262 295 W HA -0.306 4.354 4.660 0.000 0.000 0.331 295 W C 2.406 178.908 176.519 -0.027 0.000 1.315 295 W CA 3.749 61.027 57.345 -0.111 0.000 1.302 295 W CB -0.838 28.451 29.460 -0.285 0.000 1.128 295 W HN 0.770 nan 8.180 nan 0.000 0.482 296 Q N -3.269 116.544 119.800 0.022 0.000 2.419 296 Q HA 0.207 4.547 4.340 0.000 0.000 0.187 296 Q C 1.417 177.393 176.000 -0.039 0.000 0.686 296 Q CA 0.371 56.079 55.803 -0.159 0.000 0.897 296 Q CB -0.502 27.930 28.738 -0.511 0.000 1.263 296 Q HN 0.070 nan 8.270 nan 0.000 0.457 297 G N 1.483 110.299 108.800 0.027 0.000 2.192 297 G HA2 0.172 4.132 3.960 0.000 0.000 0.258 297 G HA3 0.172 4.132 3.960 0.000 0.000 0.258 297 G C 0.148 175.121 174.900 0.122 0.000 1.185 297 G CA 0.191 45.349 45.100 0.098 0.000 0.976 297 G HN 0.260 nan 8.290 nan 0.000 0.446 298 S N 1.672 117.442 115.700 0.117 0.000 2.524 298 S HA 0.017 4.487 4.470 0.000 0.000 0.216 298 S C 1.085 175.731 174.600 0.075 0.000 0.987 298 S CA -0.208 58.045 58.200 0.089 0.000 0.909 298 S CB -0.038 63.208 63.200 0.076 0.000 0.781 298 S HN 0.870 nan 8.310 nan 0.000 0.521 299 N N 1.683 120.462 118.700 0.132 0.000 2.456 299 N HA 0.270 5.010 4.740 0.000 0.000 0.296 299 N C -0.813 174.822 175.510 0.209 0.000 1.102 299 N CA -0.567 52.561 53.050 0.130 0.000 0.924 299 N CB 0.887 39.476 38.487 0.170 0.000 1.186 299 N HN 0.015 nan 8.380 nan 0.000 0.492 300 R N 0.445 121.036 120.500 0.151 0.000 2.459 300 R HA 0.416 4.756 4.340 0.000 0.000 0.281 300 R C -2.120 174.214 176.300 0.056 0.000 1.050 300 R CA -1.508 54.661 56.100 0.116 0.000 1.055 300 R CB 0.958 31.273 30.300 0.025 0.000 1.045 300 R HN 0.527 nan 8.270 nan 0.000 0.495 301 P HA 0.156 nan 4.420 nan 0.000 0.284 301 P C -0.791 176.386 177.300 -0.206 0.000 1.253 301 P CA -0.292 62.541 63.100 -0.445 0.000 0.800 301 P CB 1.358 32.780 31.700 -0.462 0.000 0.961 302 V N 4.796 124.596 119.914 -0.191 0.000 2.604 302 V HA 0.441 4.561 4.120 0.000 0.000 0.305 302 V C 0.369 176.418 176.094 -0.075 0.000 1.043 302 V CA -0.673 61.571 62.300 -0.095 0.000 0.888 302 V CB 1.936 33.730 31.823 -0.049 0.000 0.995 302 V HN 0.425 nan 8.190 nan 0.000 0.429 303 I N 4.527 125.065 120.570 -0.053 0.000 2.474 303 I HA 0.586 4.757 4.170 0.000 0.000 0.294 303 I C -0.197 175.911 176.117 -0.015 0.000 1.005 303 I CA -0.691 60.604 61.300 -0.008 0.000 1.113 303 I CB 2.036 40.027 38.000 -0.016 0.000 1.289 303 I HN 0.441 nan 8.210 nan 0.000 0.436 304 R N 6.675 127.193 120.500 0.030 0.000 2.409 304 R HA 0.655 4.995 4.340 0.000 0.000 0.313 304 R C -1.165 175.176 176.300 0.068 0.000 0.953 304 R CA -0.613 55.492 56.100 0.008 0.000 0.849 304 R CB 1.927 32.225 30.300 -0.003 0.000 1.171 304 R HN 0.516 nan 8.270 nan 0.000 0.458 305 I N 1.495 122.092 120.570 0.046 0.000 2.441 305 I HA 0.196 4.366 4.170 0.000 0.000 0.295 305 I C -0.293 175.867 176.117 0.072 0.000 0.994 305 I CA -0.762 60.602 61.300 0.107 0.000 1.144 305 I CB 1.878 39.926 38.000 0.080 0.000 1.314 305 I HN 0.415 nan 8.210 nan 0.000 0.445 306 D N 8.682 129.137 120.400 0.093 0.000 2.443 306 D HA 0.220 4.860 4.640 0.000 0.000 0.221 306 D C -1.619 174.721 176.300 0.066 0.000 1.097 306 D CA -2.339 51.682 54.000 0.035 0.000 0.865 306 D CB 1.631 42.436 40.800 0.008 0.000 1.034 306 D HN 0.245 nan 8.370 nan 0.000 0.511 307 P HA -0.108 nan 4.420 nan 0.000 0.225 307 P C 1.210 178.569 177.300 0.099 0.000 1.148 307 P CA 0.378 63.559 63.100 0.134 0.000 0.779 307 P CB 0.682 32.470 31.700 0.147 0.000 0.780 308 V N 0.384 120.329 119.914 0.052 0.000 2.500 308 V HA 0.037 4.157 4.120 0.000 0.000 0.243 308 V C 2.732 178.814 176.094 -0.021 0.000 1.039 308 V CA 1.830 64.161 62.300 0.052 0.000 1.053 308 V CB -1.411 30.448 31.823 0.059 0.000 0.695 308 V HN 0.074 nan 8.190 nan 0.000 0.463 309 A N -1.365 121.427 122.820 -0.047 0.000 2.132 309 A HA 0.202 4.522 4.320 0.000 0.000 0.213 309 A C 1.380 178.859 177.584 -0.175 0.000 1.154 309 A CA 0.579 52.564 52.037 -0.086 0.000 0.753 309 A CB -0.346 18.615 19.000 -0.064 0.000 0.826 309 A HN 0.475 nan 8.150 nan 0.000 0.469 310 M N 0.224 119.690 119.600 -0.224 0.000 2.503 310 M HA -0.145 4.335 4.480 0.000 0.000 0.208 310 M C 0.033 176.095 176.300 -0.397 0.000 0.434 310 M CA 0.796 55.744 55.300 -0.586 0.000 0.551 310 M CB -2.389 29.662 32.600 -0.915 0.000 2.025 310 M HN 0.647 nan 8.290 nan 0.000 0.827 311 T N -2.705 111.816 114.554 -0.055 0.000 2.887 311 T HA 0.936 5.286 4.350 0.000 0.000 0.292 311 T C -0.545 174.276 174.700 0.203 0.000 1.087 311 T CA -0.508 61.632 62.100 0.067 0.000 1.009 311 T CB 2.863 71.714 68.868 -0.029 0.000 1.203 311 T HN 0.521 nan 8.240 nan 0.000 0.518 312 H N -1.125 117.979 119.070 0.057 0.000 2.918 312 H HA 0.767 5.323 4.556 0.000 0.000 0.303 312 H C -1.683 173.657 175.328 0.019 0.000 1.380 312 H CA -0.637 55.438 56.048 0.045 0.000 1.134 312 H CB 1.541 31.342 29.762 0.065 0.000 1.842 312 H HN 0.912 nan 8.280 nan 0.000 0.533 313 T N -0.079 114.403 114.554 -0.120 0.000 2.762 313 T HA 0.579 4.929 4.350 0.000 0.000 0.301 313 T C -1.453 173.274 174.700 0.045 0.000 1.299 313 T CA 0.057 62.064 62.100 -0.154 0.000 1.005 313 T CB 1.124 69.940 68.868 -0.087 0.000 1.377 313 T HN 1.089 nan 8.240 nan 0.000 0.504 314 S N 0.988 116.697 115.700 0.014 0.000 2.579 314 S HA 0.851 5.321 4.470 0.000 0.000 0.272 314 S C -1.232 173.359 174.600 -0.015 0.000 1.141 314 S CA -0.658 57.550 58.200 0.013 0.000 0.843 314 S CB 2.204 65.424 63.200 0.032 0.000 1.122 314 S HN 1.114 nan 8.310 nan 0.000 0.468 315 Q N 0.092 119.855 119.800 -0.060 0.000 2.832 315 Q HA 0.573 4.913 4.340 0.000 0.000 0.329 315 Q C -1.928 173.998 176.000 -0.123 0.000 0.816 315 Q CA -1.053 54.743 55.803 -0.011 0.000 0.804 315 Q CB 0.565 29.326 28.738 0.039 0.000 1.376 315 Q HN 0.677 nan 8.270 nan 0.000 0.503 316 Y N -0.237 120.080 120.300 0.027 0.000 2.621 316 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 316 Y C -0.120 175.795 175.900 0.025 0.000 1.074 316 Y CA -1.052 57.065 58.100 0.028 0.000 1.149 316 Y CB 1.780 40.257 38.460 0.029 0.000 1.302 316 Y HN 0.445 nan 8.280 nan 0.000 0.501 317 I N 1.532 122.224 120.570 0.202 0.000 2.371 317 I HA 0.006 4.176 4.170 0.000 0.000 0.290 317 I C 0.275 176.461 176.117 0.115 0.000 1.028 317 I CA -0.129 61.239 61.300 0.113 0.000 1.345 317 I CB 0.886 38.924 38.000 0.064 0.000 1.407 317 I HN 0.822 nan 8.210 nan 0.000 0.501 318 c N 2.988 121.637 118.600 0.080 0.000 2.440 318 c HA -0.092 4.479 4.570 0.000 0.000 0.278 318 c C 1.829 175.946 174.090 0.044 0.000 1.295 318 c CA 0.148 56.516 56.329 0.065 0.000 1.738 318 c CB -0.727 41.811 42.510 0.047 0.000 1.987 318 c HN 0.863 nan 8.230 nan 0.000 0.492 319 S N 1.864 117.574 115.700 0.018 0.000 2.561 319 S HA -0.015 4.455 4.470 0.000 0.000 0.294 319 S C -0.976 173.601 174.600 -0.038 0.000 1.294 319 S CA -0.446 57.746 58.200 -0.014 0.000 1.055 319 S CB 0.640 63.820 63.200 -0.034 0.000 0.819 319 S HN 0.395 nan 8.310 nan 0.000 0.503 320 P HA 0.075 nan 4.420 nan 0.000 0.249 320 P C -0.086 177.112 177.300 -0.170 0.000 1.229 320 P CA 0.176 63.198 63.100 -0.131 0.000 0.788 320 P CB -0.018 31.625 31.700 -0.094 0.000 1.072 321 V N 2.835 122.673 119.914 -0.126 0.000 2.326 321 V HA 0.035 4.155 4.120 0.000 0.000 0.249 321 V C 1.036 177.048 176.094 -0.136 0.000 1.114 321 V CA -0.124 62.099 62.300 -0.128 0.000 1.028 321 V CB -0.844 30.912 31.823 -0.111 0.000 1.170 321 V HN 0.003 nan 8.190 nan 0.000 0.494 322 L N 4.460 125.583 121.223 -0.167 0.000 2.461 322 L HA 0.278 4.618 4.340 0.000 0.000 0.272 322 L C 1.182 177.983 176.870 -0.115 0.000 1.197 322 L CA 0.285 55.036 54.840 -0.148 0.000 0.836 322 L CB 0.578 42.524 42.059 -0.188 0.000 1.105 322 L HN 0.715 nan 8.230 nan 0.000 0.477 323 T N -4.100 110.401 114.554 -0.088 0.000 3.393 323 T HA 0.204 4.554 4.350 0.000 0.000 0.298 323 T C -0.074 174.590 174.700 -0.060 0.000 1.004 323 T CA -0.615 61.425 62.100 -0.100 0.000 0.956 323 T CB 0.104 68.892 68.868 -0.134 0.000 1.182 323 T HN 0.496 nan 8.240 nan 0.000 0.497 324 D N 1.479 121.864 120.400 -0.025 0.000 2.588 324 D HA 0.435 5.075 4.640 0.000 0.000 0.268 324 D C -0.818 175.493 176.300 0.018 0.000 1.176 324 D CA -0.444 53.563 54.000 0.012 0.000 1.080 324 D CB 1.757 42.581 40.800 0.040 0.000 1.186 324 D HN 0.277 nan 8.370 nan 0.000 0.619 325 N N 0.317 119.045 118.700 0.047 0.000 2.718 325 N HA 0.207 4.947 4.740 0.000 0.000 0.260 325 N C -3.084 172.471 175.510 0.075 0.000 1.089 325 N CA -0.893 52.191 53.050 0.057 0.000 1.021 325 N CB 2.028 40.559 38.487 0.073 0.000 1.618 325 N HN -0.015 nan 8.380 nan 0.000 0.554 326 P HA 0.297 nan 4.420 nan 0.000 0.271 326 P C -0.854 176.469 177.300 0.037 0.000 1.233 326 P CA 0.108 63.237 63.100 0.049 0.000 0.789 326 P CB 0.534 32.263 31.700 0.048 0.000 0.951 327 R N -0.536 119.977 120.500 0.021 0.000 2.690 327 R HA 0.567 4.907 4.340 0.000 0.000 0.269 327 R C -3.175 173.122 176.300 -0.005 0.000 1.037 327 R CA -1.898 54.207 56.100 0.008 0.000 0.877 327 R CB 0.527 30.818 30.300 -0.014 0.000 1.255 327 R HN 0.159 nan 8.270 nan 0.000 0.467 328 P HA 0.112 nan 4.420 nan 0.000 0.277 328 P C -0.841 176.426 177.300 -0.056 0.000 1.271 328 P CA -0.554 62.536 63.100 -0.017 0.000 0.795 328 P CB 0.522 32.230 31.700 0.013 0.000 1.101 329 N N 0.649 119.320 118.700 -0.049 0.000 2.453 329 N HA 0.031 4.771 4.740 0.000 0.000 0.253 329 N C -0.267 175.178 175.510 -0.108 0.000 1.252 329 N CA 0.222 53.233 53.050 -0.066 0.000 0.917 329 N CB -0.105 38.356 38.487 -0.044 0.000 1.117 329 N HN 0.339 nan 8.380 nan 0.000 0.442 330 D N 2.120 122.450 120.400 -0.117 0.000 2.472 330 D HA 0.068 4.708 4.640 0.000 0.000 0.248 330 D C -1.512 174.706 176.300 -0.137 0.000 1.174 330 D CA -0.254 53.654 54.000 -0.153 0.000 0.883 330 D CB 0.202 40.929 40.800 -0.121 0.000 1.149 330 D HN 0.317 nan 8.370 nan 0.000 0.488 331 P HA 0.158 nan 4.420 nan 0.000 0.282 331 P C 0.409 177.663 177.300 -0.075 0.000 1.287 331 P CA -0.396 62.639 63.100 -0.109 0.000 0.792 331 P CB 0.771 32.394 31.700 -0.128 0.000 1.163 332 T N -2.999 111.538 114.554 -0.029 0.000 3.051 332 T HA 0.214 4.564 4.350 0.000 0.000 0.255 332 T C 0.989 175.682 174.700 -0.011 0.000 1.085 332 T CA 0.226 62.312 62.100 -0.023 0.000 1.109 332 T CB -0.113 68.748 68.868 -0.013 0.000 0.921 332 T HN 0.179 nan 8.240 nan 0.000 0.488 336 K N -0.721 119.783 120.400 0.174 0.000 2.482 336 K HA 0.469 4.789 4.320 0.000 0.000 0.251 336 K C -0.096 176.518 176.600 0.022 0.000 0.936 336 K CA -0.807 55.490 56.287 0.016 0.000 0.791 336 K CB 2.134 34.547 32.500 -0.146 0.000 1.213 336 K HN 0.440 nan 8.250 nan 0.000 0.428 337 c N 1.136 119.748 118.600 0.020 0.000 2.504 337 c HA 0.083 4.653 4.570 0.000 0.000 0.279 337 c C 0.992 175.152 174.090 0.117 0.000 1.358 337 c CA 0.115 56.486 56.329 0.070 0.000 1.747 337 c CB -0.389 42.154 42.510 0.055 0.000 2.037 337 c HN 0.761 nan 8.230 nan 0.000 0.503 338 N N 0.893 119.617 118.700 0.040 0.000 2.377 338 N HA 0.197 4.937 4.740 0.000 0.000 0.259 338 N C -1.370 174.099 175.510 -0.068 0.000 1.332 338 N CA 0.266 53.381 53.050 0.108 0.000 0.877 338 N CB 0.470 39.016 38.487 0.100 0.000 1.299 338 N HN 0.509 nan 8.380 nan 0.000 0.501 339 D N 0.365 120.541 120.400 -0.373 0.000 2.753 339 D HA 0.305 4.945 4.640 0.000 0.000 0.224 339 D C -2.586 173.174 176.300 -0.900 0.000 1.213 339 D CA -0.995 52.685 54.000 -0.534 0.000 0.833 339 D CB 3.535 44.137 40.800 -0.329 0.000 1.607 339 D HN -0.094 nan 8.370 nan 0.000 0.463 340 P HA 0.120 nan 4.420 nan 0.000 0.274 340 P C -0.782 176.304 177.300 -0.357 0.000 1.256 340 P CA -0.262 62.456 63.100 -0.638 0.000 0.795 340 P CB 0.840 32.328 31.700 -0.354 0.000 1.038 341 Y N 0.883 121.063 120.300 -0.200 0.000 2.341 341 Y HA 0.309 4.859 4.550 0.000 0.000 0.340 341 Y C -1.788 174.044 175.900 -0.113 0.000 0.997 341 Y CA -1.781 56.236 58.100 -0.137 0.000 1.149 341 Y CB 0.241 38.648 38.460 -0.088 0.000 1.171 341 Y HN 0.335 nan 8.280 nan 0.000 0.494 342 P HA 0.173 nan 4.420 nan 0.000 0.286 342 P C 0.564 177.910 177.300 0.078 0.000 1.278 342 P CA 1.705 64.763 63.100 -0.070 0.000 0.785 342 P CB 0.459 32.064 31.700 -0.159 0.000 1.269 343 G N -1.518 107.302 108.800 0.033 0.000 4.365 343 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 343 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 343 G C -0.008 174.910 174.900 0.031 0.000 1.450 343 G CA 0.228 45.356 45.100 0.047 0.000 0.937 343 G HN 0.598 nan 8.290 nan 0.000 0.625 344 N N 1.926 120.649 118.700 0.038 0.000 2.269 344 N HA 0.618 5.358 4.740 0.000 0.000 0.304 344 N C -0.824 174.704 175.510 0.030 0.000 1.072 344 N CA -0.297 52.773 53.050 0.034 0.000 0.802 344 N CB 1.651 40.162 38.487 0.040 0.000 1.348 344 N HN 0.839 nan 8.380 nan 0.000 0.484 345 N N 0.263 118.986 118.700 0.038 0.000 2.484 345 N HA 0.318 5.058 4.740 0.000 0.000 0.269 345 N C -1.245 174.323 175.510 0.095 0.000 1.237 345 N CA -0.597 52.483 53.050 0.050 0.000 0.838 345 N CB 1.367 39.860 38.487 0.009 0.000 1.593 345 N HN 0.671 nan 8.380 nan 0.000 0.485 346 N N -0.666 118.121 118.700 0.146 0.000 2.815 346 N HA -0.219 4.521 4.740 0.000 0.000 0.248 346 N C -1.552 174.023 175.510 0.110 0.000 1.110 346 N CA 0.823 53.964 53.050 0.153 0.000 0.699 346 N CB -1.040 37.533 38.487 0.142 0.000 1.040 346 N HN 0.872 nan 8.380 nan 0.000 0.555 347 N N -1.379 117.389 118.700 0.112 0.000 3.545 347 N HA 0.729 5.469 4.740 0.000 0.000 0.227 347 N C -0.738 174.836 175.510 0.108 0.000 1.380 347 N CA 0.332 53.443 53.050 0.102 0.000 0.892 347 N CB 1.307 39.843 38.487 0.081 0.000 1.441 347 N HN 0.246 nan 8.380 nan 0.000 0.497 348 G N -0.605 108.262 108.800 0.111 0.000 2.348 348 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 348 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 348 G C -1.995 172.976 174.900 0.118 0.000 1.258 348 G CA 0.200 45.364 45.100 0.105 0.000 0.868 348 G HN 1.017 nan 8.290 nan 0.000 0.488 349 V N -0.308 119.657 119.914 0.085 0.000 3.120 349 V HA 0.715 4.835 4.120 0.000 0.000 0.303 349 V C -0.756 175.284 176.094 -0.090 0.000 1.238 349 V CA -0.786 61.559 62.300 0.076 0.000 1.008 349 V CB 2.026 33.958 31.823 0.181 0.000 1.064 349 V HN 1.073 nan 8.190 nan 0.000 0.434 350 K N 3.156 123.311 120.400 -0.408 0.000 2.298 350 K HA 0.695 5.015 4.320 0.000 0.000 0.280 350 K C -0.025 176.503 176.600 -0.121 0.000 1.032 350 K CA 0.713 56.761 56.287 -0.398 0.000 0.958 350 K CB 1.029 33.024 32.500 -0.841 0.000 0.978 350 K HN 1.044 nan 8.250 nan 0.000 0.472 351 G N 2.369 111.151 108.800 -0.029 0.000 2.782 351 G HA2 0.661 4.621 3.960 0.000 0.000 0.304 351 G HA3 0.661 4.621 3.960 0.000 0.000 0.304 351 G C -1.587 173.399 174.900 0.144 0.000 1.315 351 G CA -0.768 44.383 45.100 0.085 0.000 0.791 351 G HN 0.680 nan 8.290 nan 0.000 0.519 352 F N -1.206 118.694 119.950 -0.084 0.000 2.831 352 F HA 0.876 5.403 4.527 0.000 0.000 0.318 352 F C -0.514 175.219 175.800 -0.112 0.000 1.174 352 F CA -0.734 57.198 58.000 -0.113 0.000 0.918 352 F CB 1.567 40.473 39.000 -0.157 0.000 1.364 352 F HN 1.246 nan 8.300 nan 0.000 0.475 353 S N -0.520 114.992 115.700 -0.313 0.000 2.595 353 S HA 0.636 5.106 4.470 0.000 0.000 0.270 353 S C -2.448 172.079 174.600 -0.122 0.000 1.145 353 S CA -0.813 57.202 58.200 -0.309 0.000 0.825 353 S CB 1.397 64.504 63.200 -0.156 0.000 1.107 353 S HN 0.860 nan 8.310 nan 0.000 0.461 354 Y N 0.860 121.239 120.300 0.132 0.000 2.447 354 Y HA 0.527 5.077 4.550 0.000 0.000 0.325 354 Y C -0.602 175.403 175.900 0.175 0.000 0.976 354 Y CA -0.708 57.435 58.100 0.071 0.000 1.280 354 Y CB 1.414 39.892 38.460 0.029 0.000 1.104 354 Y HN 0.594 nan 8.280 nan 0.000 0.486 355 L N 4.077 125.510 121.223 0.349 0.000 2.259 355 L HA 0.385 4.725 4.340 0.000 0.000 0.288 355 L C -0.128 176.898 176.870 0.260 0.000 1.051 355 L CA -0.066 54.926 54.840 0.254 0.000 0.824 355 L CB 0.713 42.886 42.059 0.190 0.000 1.206 355 L HN 0.525 nan 8.230 nan 0.000 0.429 356 D N 2.485 123.010 120.400 0.208 0.000 2.940 356 D HA 0.370 5.010 4.640 0.000 0.000 0.366 356 D C 0.660 177.032 176.300 0.120 0.000 1.446 356 D CA 0.676 54.780 54.000 0.173 0.000 0.780 356 D CB 0.574 41.484 40.800 0.184 0.000 1.206 356 D HN 0.648 nan 8.370 nan 0.000 0.454 357 G N -0.045 108.813 108.800 0.097 0.000 2.527 357 G HA2 -0.325 3.635 3.960 0.000 0.000 0.262 357 G HA3 -0.325 3.635 3.960 0.000 0.000 0.262 357 G C 1.269 176.203 174.900 0.057 0.000 1.153 357 G CA 0.841 45.981 45.100 0.067 0.000 0.954 357 G HN 0.892 nan 8.290 nan 0.000 0.552 358 V N -0.675 119.268 119.914 0.048 0.000 3.041 358 V HA 0.240 4.360 4.120 0.000 0.000 0.260 358 V C 1.480 177.605 176.094 0.053 0.000 1.105 358 V CA 2.538 64.858 62.300 0.033 0.000 1.125 358 V CB -0.335 31.505 31.823 0.028 0.000 0.730 358 V HN 0.802 nan 8.190 nan 0.000 0.479 359 N N 1.427 120.186 118.700 0.098 0.000 3.091 359 N HA 0.135 4.875 4.740 0.000 0.000 0.301 359 N C -0.330 175.329 175.510 0.248 0.000 1.325 359 N CA 0.194 53.346 53.050 0.170 0.000 1.143 359 N CB -0.655 37.909 38.487 0.129 0.000 1.450 359 N HN 0.580 nan 8.380 nan 0.000 0.542 360 T N 0.414 115.070 114.554 0.170 0.000 2.797 360 T HA 0.382 4.732 4.350 0.000 0.000 0.279 360 T C -1.040 173.736 174.700 0.127 0.000 0.991 360 T CA -0.256 61.957 62.100 0.188 0.000 0.979 360 T CB 0.606 69.525 68.868 0.085 0.000 0.943 360 T HN 0.187 nan 8.240 nan 0.000 0.444 361 W N 3.311 124.699 121.300 0.147 0.000 2.781 361 W HA 0.638 5.298 4.660 0.000 0.000 0.333 361 W C -1.030 175.482 176.519 -0.011 0.000 1.047 361 W CA -0.795 56.638 57.345 0.146 0.000 1.236 361 W CB 1.086 30.774 29.460 0.380 0.000 1.394 361 W HN 0.369 nan 8.180 nan 0.000 0.466 362 L N 3.017 124.267 121.223 0.045 0.000 2.334 362 L HA 0.984 5.324 4.340 0.000 0.000 0.273 362 L C 0.615 177.304 176.870 -0.301 0.000 1.013 362 L CA -1.104 53.621 54.840 -0.191 0.000 0.816 362 L CB 1.499 43.459 42.059 -0.165 0.000 1.278 362 L HN 0.536 nan 8.230 nan 0.000 0.431 363 G N 1.210 109.677 108.800 -0.555 0.000 2.482 363 G HA2 0.850 4.810 3.960 0.000 0.000 0.317 363 G HA3 0.850 4.810 3.960 0.000 0.000 0.317 363 G C -1.205 173.376 174.900 -0.532 0.000 1.241 363 G CA -0.562 44.204 45.100 -0.558 0.000 0.967 363 G HN 0.736 nan 8.290 nan 0.000 0.482 364 R N -1.097 118.941 120.500 -0.769 0.000 2.712 364 R HA 0.664 5.004 4.340 0.000 0.000 0.272 364 R C -0.208 175.680 176.300 -0.686 0.000 1.032 364 R CA -0.847 54.913 56.100 -0.567 0.000 0.874 364 R CB 0.275 30.395 30.300 -0.301 0.000 1.256 364 R HN 0.678 nan 8.270 nan 0.000 0.468 365 T N -1.302 113.072 114.554 -0.300 0.000 2.868 365 T HA 0.323 4.673 4.350 0.000 0.000 0.292 365 T C 1.196 175.828 174.700 -0.113 0.000 1.028 365 T CA -0.747 61.279 62.100 -0.125 0.000 1.059 365 T CB 0.491 69.390 68.868 0.051 0.000 0.991 365 T HN 0.562 nan 8.240 nan 0.000 0.531 366 I N 0.596 121.132 120.570 -0.057 0.000 2.617 366 I HA 0.010 4.180 4.170 0.000 0.000 0.256 366 I C 1.749 177.847 176.117 -0.031 0.000 1.167 366 I CA 0.420 61.690 61.300 -0.049 0.000 1.469 366 I CB -0.101 37.880 38.000 -0.030 0.000 1.098 366 I HN 0.653 nan 8.210 nan 0.000 0.436 367 S N 0.906 116.602 115.700 -0.007 0.000 2.585 367 S HA 0.305 4.776 4.470 0.000 0.000 0.277 367 S C 0.917 175.523 174.600 0.010 0.000 1.241 367 S CA -0.737 57.466 58.200 0.005 0.000 1.041 367 S CB 1.227 64.444 63.200 0.028 0.000 0.987 367 S HN 0.311 nan 8.310 nan 0.000 0.512 368 I N 1.772 122.345 120.570 0.006 0.000 3.603 368 I HA 0.381 4.551 4.170 0.000 0.000 0.297 368 I C 1.461 177.593 176.117 0.025 0.000 1.269 368 I CA 0.459 61.763 61.300 0.006 0.000 1.361 368 I CB -0.118 37.878 38.000 -0.007 0.000 1.063 368 I HN 0.532 nan 8.210 nan 0.000 0.448 369 A N 1.050 123.893 122.820 0.038 0.000 1.920 369 A HA 0.343 4.663 4.320 0.000 0.000 0.209 369 A C 1.354 178.984 177.584 0.077 0.000 1.229 369 A CA 0.865 52.932 52.037 0.051 0.000 0.671 369 A CB -0.349 18.680 19.000 0.047 0.000 0.886 369 A HN 0.544 nan 8.150 nan 0.000 0.461 370 S N -0.864 114.898 115.700 0.105 0.000 2.745 370 S HA 0.566 5.036 4.470 0.000 0.000 0.306 370 S C -0.498 174.213 174.600 0.186 0.000 1.137 370 S CA -0.915 57.380 58.200 0.158 0.000 0.900 370 S CB 0.867 64.208 63.200 0.236 0.000 1.176 370 S HN 0.288 nan 8.310 nan 0.000 0.520 371 R N 1.580 122.225 120.500 0.242 0.000 4.138 371 R HA 0.370 4.710 4.340 0.000 0.000 0.206 371 R C -0.688 175.816 176.300 0.340 0.000 1.667 371 R CA -0.108 56.150 56.100 0.263 0.000 1.481 371 R CB -0.762 29.688 30.300 0.250 0.000 1.388 371 R HN 0.521 nan 8.270 nan 0.000 0.776 372 S N 0.245 116.079 115.700 0.222 0.000 2.503 372 S HA 0.734 5.204 4.470 0.000 0.000 0.301 372 S C 0.339 174.980 174.600 0.067 0.000 1.087 372 S CA -0.316 57.934 58.200 0.084 0.000 1.042 372 S CB 2.214 65.357 63.200 -0.096 0.000 1.043 372 S HN 0.778 nan 8.310 nan 0.000 0.489 373 G N 0.688 109.524 108.800 0.060 0.000 2.819 373 G HA2 -0.070 3.890 3.960 0.000 0.000 0.682 373 G HA3 -0.070 3.890 3.960 0.000 0.000 0.682 373 G C -1.330 173.693 174.900 0.204 0.000 1.481 373 G CA -0.550 44.605 45.100 0.092 0.000 0.904 373 G HN 0.969 nan 8.290 nan 0.000 0.563 374 Y N 0.483 120.824 120.300 0.068 0.000 2.424 374 Y HA 0.523 5.073 4.550 0.000 0.000 0.323 374 Y C -0.388 175.558 175.900 0.077 0.000 1.174 374 Y CA -0.110 58.036 58.100 0.077 0.000 1.060 374 Y CB 1.497 40.030 38.460 0.122 0.000 1.314 374 Y HN 1.086 nan 8.280 nan 0.000 0.439 375 E N 5.270 125.283 120.200 -0.311 0.000 2.383 375 E HA 0.614 4.964 4.350 0.000 0.000 0.275 375 E C -1.694 174.813 176.600 -0.156 0.000 0.918 375 E CA -1.270 55.082 56.400 -0.080 0.000 0.764 375 E CB 2.375 32.044 29.700 -0.052 0.000 1.252 375 E HN 0.347 nan 8.360 nan 0.000 0.449 376 M N 2.349 121.981 119.600 0.055 0.000 2.404 376 M HA 0.507 4.987 4.480 0.000 0.000 0.338 376 M C -0.938 175.533 176.300 0.284 0.000 1.150 376 M CA -0.752 54.632 55.300 0.139 0.000 1.016 376 M CB 1.080 33.810 32.600 0.217 0.000 1.672 376 M HN 0.634 nan 8.290 nan 0.000 0.448 377 L N 1.996 123.329 121.223 0.184 0.000 2.436 377 L HA 0.476 4.816 4.340 0.000 0.000 0.268 377 L C -0.175 176.453 176.870 -0.403 0.000 0.974 377 L CA -0.694 54.101 54.840 -0.074 0.000 0.826 377 L CB 2.570 44.564 42.059 -0.108 0.000 1.291 377 L HN 0.633 nan 8.230 nan 0.000 0.406 378 K N 3.006 122.846 120.400 -0.933 0.000 2.273 378 K HA 0.455 4.775 4.320 0.000 0.000 0.287 378 K C -1.224 175.062 176.600 -0.524 0.000 1.089 378 K CA -0.305 55.255 56.287 -1.211 0.000 0.909 378 K CB 0.789 32.441 32.500 -1.413 0.000 1.123 378 K HN 0.388 nan 8.250 nan 0.000 0.473 379 V N 7.605 127.308 119.914 -0.352 0.000 2.289 379 V HA 0.229 4.349 4.120 0.000 0.000 0.272 379 V C -2.310 173.704 176.094 -0.132 0.000 1.026 379 V CA -2.130 60.054 62.300 -0.193 0.000 0.807 379 V CB 0.967 32.706 31.823 -0.139 0.000 1.044 379 V HN 0.803 nan 8.190 nan 0.000 0.443 380 P HA 0.055 nan 4.420 nan 0.000 0.260 380 P C 0.567 177.850 177.300 -0.027 0.000 1.172 380 P CA 0.617 63.682 63.100 -0.057 0.000 0.760 380 P CB 0.141 31.812 31.700 -0.048 0.000 0.773 381 N N 1.455 120.154 118.700 -0.000 0.000 2.725 381 N HA -0.256 4.484 4.740 0.000 0.000 0.249 381 N C 1.040 176.555 175.510 0.009 0.000 1.103 381 N CA 0.972 54.029 53.050 0.013 0.000 0.707 381 N CB -1.290 37.203 38.487 0.010 0.000 1.043 381 N HN 0.526 nan 8.380 nan 0.000 0.553 382 A N 0.036 122.857 122.820 0.002 0.000 1.986 382 A HA -0.171 4.149 4.320 0.000 0.000 0.220 382 A C 2.243 179.837 177.584 0.017 0.000 1.171 382 A CA 1.691 53.727 52.037 -0.003 0.000 0.640 382 A CB -0.173 18.818 19.000 -0.015 0.000 0.811 382 A HN 0.335 nan 8.150 nan 0.000 0.451 383 L N 0.100 121.341 121.223 0.032 0.000 2.005 383 L HA -0.091 4.249 4.340 0.000 0.000 0.207 383 L C 2.636 179.530 176.870 0.040 0.000 1.072 383 L CA 2.948 57.813 54.840 0.041 0.000 0.744 383 L CB -0.770 41.318 42.059 0.049 0.000 0.895 383 L HN 0.523 nan 8.230 nan 0.000 0.433 384 T N -4.213 110.361 114.554 0.033 0.000 3.065 384 T HA 0.058 4.408 4.350 0.000 0.000 0.252 384 T C 0.592 175.306 174.700 0.022 0.000 1.099 384 T CA 0.039 62.156 62.100 0.029 0.000 1.063 384 T CB -0.264 68.619 68.868 0.026 0.000 0.948 384 T HN 0.251 nan 8.240 nan 0.000 0.506 385 D N 2.765 123.175 120.400 0.017 0.000 2.392 385 D HA 0.176 4.816 4.640 0.000 0.000 0.228 385 D C 0.011 176.316 176.300 0.009 0.000 1.074 385 D CA -0.652 53.354 54.000 0.009 0.000 0.838 385 D CB 1.203 42.004 40.800 0.001 0.000 1.067 385 D HN 0.254 nan 8.370 nan 0.000 0.511 386 D N 2.615 123.023 120.400 0.012 0.000 2.323 386 D HA -0.023 4.617 4.640 0.000 0.000 0.239 386 D C 0.140 176.445 176.300 0.008 0.000 1.129 386 D CA 0.125 54.135 54.000 0.017 0.000 0.865 386 D CB 0.082 40.897 40.800 0.025 0.000 0.913 386 D HN 0.355 nan 8.370 nan 0.000 0.517 387 K N -0.235 120.163 120.400 -0.004 0.000 2.586 387 K HA 0.088 4.408 4.320 0.000 0.000 0.198 387 K C -0.125 176.462 176.600 -0.022 0.000 1.170 387 K CA -0.279 56.001 56.287 -0.012 0.000 1.069 387 K CB 1.077 33.572 32.500 -0.008 0.000 0.944 387 K HN 0.077 nan 8.250 nan 0.000 0.572 388 S N 1.411 117.096 115.700 -0.025 0.000 2.549 388 S HA 0.308 4.778 4.470 0.000 0.000 0.283 388 S C -0.001 174.568 174.600 -0.052 0.000 1.320 388 S CA -0.389 57.788 58.200 -0.037 0.000 1.058 388 S CB 1.196 64.374 63.200 -0.036 0.000 0.882 388 S HN -0.032 nan 8.310 nan 0.000 0.498 389 K N 1.360 121.724 120.400 -0.059 0.000 2.444 389 K HA 0.567 4.887 4.320 0.000 0.000 0.252 389 K C -3.094 173.455 176.600 -0.086 0.000 0.993 389 K CA -2.372 53.874 56.287 -0.069 0.000 0.847 389 K CB 0.985 33.451 32.500 -0.056 0.000 1.340 389 K HN 0.308 nan 8.250 nan 0.000 0.446 390 P HA 0.078 nan 4.420 nan 0.000 0.265 390 P C 0.092 177.329 177.300 -0.104 0.000 1.187 390 P CA 0.448 63.477 63.100 -0.119 0.000 0.766 390 P CB 0.536 32.177 31.700 -0.098 0.000 0.820 391 T N 0.493 114.964 114.554 -0.138 0.000 2.958 391 T HA 0.125 4.475 4.350 0.000 0.000 0.256 391 T C 0.108 174.760 174.700 -0.081 0.000 0.983 391 T CA 0.285 62.324 62.100 -0.102 0.000 0.924 391 T CB 0.261 69.061 68.868 -0.112 0.000 1.136 391 T HN 0.464 nan 8.240 nan 0.000 0.506 395 Q N -0.530 119.522 119.800 0.421 0.000 2.364 395 Q HA 0.527 4.867 4.340 0.000 0.000 0.257 395 Q C -1.337 174.848 176.000 0.310 0.000 0.956 395 Q CA -0.513 55.531 55.803 0.401 0.000 0.924 395 Q CB 1.928 30.993 28.738 0.545 0.000 1.413 395 Q HN 0.597 nan 8.270 nan 0.000 0.418 396 T N 4.861 119.572 114.554 0.261 0.000 2.806 396 T HA 0.349 4.699 4.350 0.000 0.000 0.290 396 T C 0.912 175.784 174.700 0.286 0.000 0.966 396 T CA -0.454 61.778 62.100 0.220 0.000 1.060 396 T CB 0.585 69.549 68.868 0.161 0.000 0.927 396 T HN 0.487 nan 8.240 nan 0.000 0.485 397 I N 1.987 122.748 120.570 0.317 0.000 2.947 397 I HA 0.189 4.359 4.170 0.000 0.000 0.263 397 I C 0.483 176.801 176.117 0.336 0.000 1.130 397 I CA 0.645 62.190 61.300 0.407 0.000 1.448 397 I CB -0.175 38.117 38.000 0.486 0.000 1.222 397 I HN 0.291 nan 8.210 nan 0.000 0.453 398 V N 3.081 123.156 119.914 0.269 0.000 2.638 398 V HA 0.392 4.512 4.120 0.000 0.000 0.306 398 V C 0.098 176.256 176.094 0.106 0.000 1.052 398 V CA -0.747 61.660 62.300 0.179 0.000 0.885 398 V CB 2.602 34.552 31.823 0.212 0.000 0.999 398 V HN 0.047 nan 8.190 nan 0.000 0.424 399 L N 3.665 124.910 121.223 0.036 0.000 2.476 399 L HA 0.214 4.554 4.340 0.000 0.000 0.264 399 L C 1.982 178.830 176.870 -0.037 0.000 1.224 399 L CA -0.214 54.626 54.840 -0.000 0.000 0.821 399 L CB 0.362 42.403 42.059 -0.031 0.000 1.101 399 L HN 0.913 nan 8.230 nan 0.000 0.488 400 N N 0.027 118.696 118.700 -0.052 0.000 2.364 400 N HA -0.185 4.555 4.740 0.000 0.000 0.183 400 N C 1.191 176.590 175.510 -0.185 0.000 1.022 400 N CA 1.766 54.763 53.050 -0.090 0.000 0.883 400 N CB -0.521 37.924 38.487 -0.069 0.000 0.965 400 N HN 0.850 nan 8.380 nan 0.000 0.438 401 T N -2.578 111.858 114.554 -0.196 0.000 3.023 401 T HA 0.027 4.377 4.350 0.000 0.000 0.266 401 T C 0.333 174.747 174.700 -0.476 0.000 1.093 401 T CA 0.353 62.275 62.100 -0.298 0.000 1.129 401 T CB -0.027 68.725 68.868 -0.193 0.000 0.899 401 T HN 0.060 nan 8.240 nan 0.000 0.491 402 D N 0.947 121.141 120.400 -0.343 0.000 2.177 402 D HA 0.253 4.893 4.640 0.000 0.000 0.247 402 D C -0.661 175.472 176.300 -0.278 0.000 1.063 402 D CA -0.570 53.233 54.000 -0.328 0.000 0.867 402 D CB 0.849 41.588 40.800 -0.101 0.000 1.168 402 D HN 0.434 nan 8.370 nan 0.000 0.445 403 W N 1.624 122.956 121.300 0.054 0.000 2.210 403 W HA 0.179 4.839 4.660 0.000 0.000 0.330 403 W C 1.338 177.910 176.519 0.089 0.000 1.334 403 W CA -0.325 57.057 57.345 0.061 0.000 1.227 403 W CB 0.517 30.000 29.460 0.039 0.000 1.178 403 W HN 0.287 nan 8.180 nan 0.000 0.560 404 S N 1.552 117.467 115.700 0.359 0.000 3.379 404 S HA 0.983 5.453 4.470 0.000 0.000 0.273 404 S C 0.094 174.847 174.600 0.256 0.000 1.027 404 S CA -0.238 58.126 58.200 0.273 0.000 1.098 404 S CB 1.622 64.997 63.200 0.292 0.000 1.317 404 S HN 0.848 nan 8.310 nan 0.000 0.715 405 G N -0.640 108.312 108.800 0.253 0.000 2.593 405 G HA2 0.350 4.310 3.960 0.000 0.000 0.103 405 G HA3 0.350 4.310 3.960 0.000 0.000 0.103 405 G C -1.639 173.484 174.900 0.372 0.000 1.103 405 G CA -0.654 44.605 45.100 0.265 0.000 1.109 405 G HN 0.525 nan 8.290 nan 0.000 0.516 406 Y N 1.666 122.058 120.300 0.153 0.000 2.426 406 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 406 Y C 1.182 177.147 175.900 0.108 0.000 1.256 406 Y CA -0.400 57.796 58.100 0.160 0.000 1.451 406 Y CB 0.978 39.557 38.460 0.199 0.000 1.342 406 Y HN 0.746 nan 8.280 nan 0.000 0.600 407 S N -0.443 115.339 115.700 0.137 0.000 2.550 407 S HA 0.922 5.392 4.470 0.000 0.000 0.270 407 S C -0.507 173.905 174.600 -0.313 0.000 1.145 407 S CA -0.358 57.708 58.200 -0.223 0.000 0.852 407 S CB 2.113 65.237 63.200 -0.126 0.000 1.119 407 S HN 1.036 nan 8.310 nan 0.000 0.465 408 G N 0.485 108.715 108.800 -0.950 0.000 2.663 408 G HA2 0.736 4.696 3.960 0.000 0.000 0.299 408 G HA3 0.736 4.696 3.960 0.000 0.000 0.299 408 G C -1.092 173.450 174.900 -0.597 0.000 1.372 408 G CA -0.278 44.535 45.100 -0.479 0.000 0.781 408 G HN 1.522 nan 8.290 nan 0.000 0.491 409 S N -1.158 114.440 115.700 -0.171 0.000 2.607 409 S HA 0.917 5.387 4.470 0.000 0.000 0.303 409 S C -0.804 173.963 174.600 0.280 0.000 1.086 409 S CA -0.684 57.471 58.200 -0.075 0.000 0.995 409 S CB 1.833 64.954 63.200 -0.131 0.000 1.084 409 S HN 1.869 nan 8.310 nan 0.000 0.507 410 F N -1.318 118.688 119.950 0.092 0.000 2.773 410 F HA 0.817 5.344 4.527 0.000 0.000 0.314 410 F C -1.073 174.771 175.800 0.073 0.000 1.160 410 F CA -1.165 56.894 58.000 0.099 0.000 0.920 410 F CB 0.876 39.940 39.000 0.106 0.000 1.323 410 F HN 0.687 nan 8.300 nan 0.000 0.457 411 M N -0.912 118.700 119.600 0.020 0.000 3.345 411 M HA 0.180 4.660 4.480 0.000 0.000 0.465 411 M C -0.881 175.447 176.300 0.047 0.000 1.973 411 M CA -0.402 54.804 55.300 -0.157 0.000 0.737 411 M CB 0.957 33.457 32.600 -0.167 0.000 3.302 411 M HN 0.806 nan 8.290 nan 0.000 0.458 412 W N 0.838 122.186 121.300 0.080 0.000 4.803 412 W HA -0.217 4.443 4.660 0.000 0.000 0.322 412 W C 0.220 176.792 176.519 0.090 0.000 1.138 412 W CA 0.778 58.178 57.345 0.090 0.000 0.818 412 W CB -2.138 27.352 29.460 0.049 0.000 2.182 412 W HN 0.676 nan 8.180 nan 0.000 1.608 413 A N 0.529 123.487 122.820 0.231 0.000 2.366 413 A HA 0.388 4.708 4.320 0.000 0.000 0.249 413 A C 0.343 178.007 177.584 0.133 0.000 1.084 413 A CA 0.056 52.196 52.037 0.173 0.000 0.794 413 A CB 0.406 19.492 19.000 0.143 0.000 1.034 413 A HN 0.091 nan 8.150 nan 0.000 0.491 414 E N -0.722 119.538 120.200 0.100 0.000 2.366 414 E HA 0.549 4.899 4.350 0.000 0.000 0.266 414 E C 0.460 177.087 176.600 0.045 0.000 1.051 414 E CA 1.389 57.831 56.400 0.069 0.000 0.884 414 E CB 1.128 30.861 29.700 0.055 0.000 1.006 414 E HN 1.271 nan 8.360 nan 0.000 0.417 415 G N 1.876 110.689 108.800 0.022 0.000 2.359 415 G HA2 0.001 3.961 3.960 0.000 0.000 0.314 415 G HA3 0.001 3.961 3.960 0.000 0.000 0.314 415 G C -0.254 174.623 174.900 -0.039 0.000 1.364 415 G CA -0.169 44.928 45.100 -0.005 0.000 0.978 415 G HN 0.433 nan 8.290 nan 0.000 0.615 416 E N -1.297 118.868 120.200 -0.057 0.000 2.447 416 E HA 0.199 4.549 4.350 0.000 0.000 0.195 416 E C 1.131 177.644 176.600 -0.146 0.000 1.028 416 E CA 1.068 57.417 56.400 -0.085 0.000 0.876 416 E CB -0.307 29.356 29.700 -0.062 0.000 0.885 416 E HN 1.406 nan 8.360 nan 0.000 0.500 417 c N -1.031 117.476 118.600 -0.155 0.000 3.291 417 c HA 0.720 5.290 4.570 0.000 0.000 0.316 417 c C -0.904 173.085 174.090 -0.168 0.000 1.391 417 c CA -1.385 54.809 56.329 -0.225 0.000 1.394 417 c CB 0.334 42.763 42.510 -0.134 0.000 1.744 417 c HN 0.087 nan 8.230 nan 0.000 0.461 418 Y N 0.761 121.026 120.300 -0.057 0.000 2.313 418 Y HA 0.605 5.156 4.550 0.000 0.000 0.332 418 Y C 0.877 176.698 175.900 -0.132 0.000 1.071 418 Y CA -0.332 57.722 58.100 -0.076 0.000 1.169 418 Y CB 0.572 39.004 38.460 -0.047 0.000 1.192 418 Y HN 0.713 nan 8.280 nan 0.000 0.487 419 R N 2.304 122.816 120.500 0.020 0.000 2.254 419 R HA 0.681 5.021 4.340 0.000 0.000 0.318 419 R C -0.472 175.676 176.300 -0.253 0.000 1.031 419 R CA -0.570 55.447 56.100 -0.138 0.000 0.905 419 R CB 0.493 30.727 30.300 -0.110 0.000 1.050 419 R HN 0.847 nan 8.270 nan 0.000 0.456 420 A N 3.627 126.203 122.820 -0.407 0.000 2.407 420 A HA 0.416 4.736 4.320 0.000 0.000 0.248 420 A C -0.538 176.812 177.584 -0.389 0.000 1.082 420 A CA -0.338 51.330 52.037 -0.616 0.000 0.785 420 A CB 0.365 18.685 19.000 -1.133 0.000 1.020 420 A HN 0.874 nan 8.150 nan 0.000 0.489 421 c N 0.022 118.383 118.600 -0.398 0.000 3.241 421 c HA 0.908 5.478 4.570 0.000 0.000 0.312 421 c C -0.786 173.066 174.090 -0.397 0.000 1.350 421 c CA -0.515 55.474 56.329 -0.567 0.000 1.415 421 c CB 1.132 42.763 42.510 -1.464 0.000 1.770 421 c HN 1.105 nan 8.230 nan 0.000 0.466 422 F N -0.302 119.380 119.950 -0.446 0.000 2.817 422 F HA 0.805 5.332 4.527 0.000 0.000 0.317 422 F C -1.491 174.262 175.800 -0.078 0.000 1.168 422 F CA -1.193 56.543 58.000 -0.440 0.000 0.911 422 F CB 0.789 39.098 39.000 -1.152 0.000 1.337 422 F HN 0.731 nan 8.300 nan 0.000 0.464 423 Y N -0.408 119.880 120.300 -0.020 0.000 2.609 423 Y HA 0.910 5.460 4.550 0.000 0.000 0.342 423 Y C -2.063 173.841 175.900 0.007 0.000 1.058 423 Y CA -1.993 56.049 58.100 -0.097 0.000 1.055 423 Y CB 1.640 40.038 38.460 -0.102 0.000 1.292 423 Y HN 0.624 nan 8.280 nan 0.000 0.476 424 V N 1.541 121.483 119.914 0.047 0.000 2.686 424 V HA 0.313 4.433 4.120 0.000 0.000 0.306 424 V C -0.844 175.331 176.094 0.136 0.000 1.065 424 V CA -1.009 61.267 62.300 -0.039 0.000 0.894 424 V CB 1.706 33.389 31.823 -0.233 0.000 1.004 424 V HN 0.881 nan 8.190 nan 0.000 0.424 425 E N 4.563 124.877 120.200 0.189 0.000 2.229 425 E HA 0.464 4.814 4.350 0.000 0.000 0.283 425 E C -1.312 175.368 176.600 0.134 0.000 1.030 425 E CA -0.548 55.950 56.400 0.164 0.000 0.836 425 E CB 1.034 30.849 29.700 0.192 0.000 1.068 425 E HN 0.650 nan 8.360 nan 0.000 0.401 426 L N 6.903 128.197 121.223 0.119 0.000 2.297 426 L HA 0.392 4.732 4.340 0.000 0.000 0.277 426 L C 0.040 176.994 176.870 0.140 0.000 1.040 426 L CA -0.563 54.367 54.840 0.150 0.000 0.867 426 L CB 0.463 42.613 42.059 0.151 0.000 1.244 426 L HN 0.530 nan 8.230 nan 0.000 0.433 427 I N 3.958 124.610 120.570 0.136 0.000 2.588 427 I HA 0.218 4.388 4.170 0.000 0.000 0.283 427 I C 0.246 176.407 176.117 0.073 0.000 1.119 427 I CA -0.055 61.292 61.300 0.078 0.000 1.419 427 I CB 0.389 38.400 38.000 0.019 0.000 1.394 427 I HN 0.531 nan 8.210 nan 0.000 0.562 428 R N 4.150 124.693 120.500 0.072 0.000 2.795 428 R HA 0.770 5.110 4.340 0.000 0.000 0.275 428 R C 0.030 176.291 176.300 -0.064 0.000 0.981 428 R CA -0.491 55.633 56.100 0.040 0.000 0.917 428 R CB 1.623 32.041 30.300 0.198 0.000 1.202 428 R HN 0.906 nan 8.270 nan 0.000 0.469 429 G N 1.543 110.110 108.800 -0.388 0.000 2.451 429 G HA2 -0.206 3.755 3.960 0.000 0.000 0.208 429 G HA3 -0.206 3.755 3.960 0.000 0.000 0.208 429 G C -0.912 173.683 174.900 -0.508 0.000 1.248 429 G CA -0.840 43.856 45.100 -0.672 0.000 0.989 429 G HN 0.480 nan 8.290 nan 0.000 0.559 430 R N 1.376 121.604 120.500 -0.454 0.000 2.694 430 R HA 0.282 4.622 4.340 0.000 0.000 0.268 430 R C -1.162 174.956 176.300 -0.303 0.000 1.061 430 R CA -0.545 55.332 56.100 -0.373 0.000 1.133 430 R CB 0.902 31.005 30.300 -0.328 0.000 1.020 430 R HN 0.441 nan 8.270 nan 0.000 0.475 431 P HA -0.025 nan 4.420 nan 0.000 0.230 431 P C 0.317 177.406 177.300 -0.351 0.000 1.168 431 P CA 0.737 63.659 63.100 -0.296 0.000 0.793 431 P CB 0.382 31.950 31.700 -0.220 0.000 0.851 432 K N 0.763 120.873 120.400 -0.483 0.000 2.148 432 K HA -0.031 4.289 4.320 0.000 0.000 0.204 432 K C 0.742 177.055 176.600 -0.478 0.000 1.050 432 K CA 0.957 56.882 56.287 -0.604 0.000 0.942 432 K CB -0.133 31.593 32.500 -1.291 0.000 0.724 432 K HN 0.434 nan 8.250 nan 0.000 0.446 433 E N 1.896 121.803 120.200 -0.488 0.000 2.376 433 E HA 0.023 4.373 4.350 0.000 0.000 0.236 433 E C -0.533 175.822 176.600 -0.408 0.000 0.962 433 E CA -0.214 55.965 56.400 -0.367 0.000 0.768 433 E CB 0.732 30.212 29.700 -0.366 0.000 1.236 433 E HN 0.141 nan 8.360 nan 0.000 0.431 434 D N 1.795 121.981 120.400 -0.356 0.000 2.319 434 D HA -0.053 4.587 4.640 0.000 0.000 0.230 434 D C 0.909 176.934 176.300 -0.459 0.000 1.094 434 D CA 0.060 53.800 54.000 -0.433 0.000 0.856 434 D CB 0.224 40.794 40.800 -0.383 0.000 0.915 434 D HN 0.119 nan 8.370 nan 0.000 0.517 435 K N -0.034 120.156 120.400 -0.350 0.000 2.366 435 K HA 0.044 4.364 4.320 0.000 0.000 0.198 435 K C 0.850 177.267 176.600 -0.305 0.000 1.044 435 K CA 0.498 56.627 56.287 -0.262 0.000 0.973 435 K CB 0.433 32.846 32.500 -0.145 0.000 0.767 435 K HN 0.254 nan 8.250 nan 0.000 0.475 436 V N -3.530 116.101 119.914 -0.472 0.000 3.093 436 V HA 0.308 4.428 4.120 0.000 0.000 0.320 436 V C -0.190 175.528 176.094 -0.626 0.000 1.093 436 V CA -0.944 61.044 62.300 -0.521 0.000 1.016 436 V CB 1.037 32.271 31.823 -0.981 0.000 1.096 436 V HN 0.169 nan 8.190 nan 0.000 0.452 437 W N 0.504 121.592 121.300 -0.354 0.000 3.127 437 W HA 0.412 5.072 4.660 0.000 0.000 0.344 437 W C 0.565 177.025 176.519 -0.098 0.000 1.151 437 W CA -0.601 56.637 57.345 -0.177 0.000 1.765 437 W CB 0.283 29.719 29.460 -0.040 0.000 1.085 437 W HN 0.791 nan 8.180 nan 0.000 0.596 438 W N -0.472 120.859 121.300 0.052 0.000 2.758 438 W HA 0.814 5.474 4.660 0.000 0.000 0.355 438 W C -0.785 175.676 176.519 -0.097 0.000 1.223 438 W CA -1.042 56.295 57.345 -0.013 0.000 1.182 438 W CB 0.298 29.739 29.460 -0.031 0.000 1.464 438 W HN -0.517 nan 8.180 nan 0.000 0.630 439 T N 1.273 116.098 114.554 0.452 0.000 2.991 439 T HA 0.409 4.759 4.350 0.000 0.000 0.303 439 T C -0.951 173.912 174.700 0.272 0.000 1.015 439 T CA -0.218 62.048 62.100 0.277 0.000 1.007 439 T CB 2.063 70.958 68.868 0.044 0.000 1.034 439 T HN 0.519 nan 8.240 nan 0.000 0.446 440 S N 2.054 117.910 115.700 0.260 0.000 2.973 440 S HA 0.831 5.302 4.470 0.000 0.000 0.317 440 S C -1.789 172.845 174.600 0.057 0.000 1.196 440 S CA -0.722 57.511 58.200 0.056 0.000 0.894 440 S CB 1.303 64.407 63.200 -0.161 0.000 1.292 440 S HN 0.964 nan 8.310 nan 0.000 0.614 441 N N -0.437 118.271 118.700 0.013 0.000 3.185 441 N HA 0.368 5.108 4.740 0.000 0.000 0.238 441 N C -1.522 174.011 175.510 0.039 0.000 1.451 441 N CA -0.433 52.644 53.050 0.044 0.000 0.888 441 N CB 1.025 39.533 38.487 0.035 0.000 1.413 441 N HN 0.657 nan 8.380 nan 0.000 0.511 442 S N -0.338 115.402 115.700 0.066 0.000 2.806 442 S HA 0.821 5.291 4.470 0.000 0.000 0.315 442 S C -0.336 174.292 174.600 0.046 0.000 1.127 442 S CA -0.775 57.468 58.200 0.072 0.000 0.918 442 S CB 1.349 64.607 63.200 0.097 0.000 1.240 442 S HN 0.571 nan 8.310 nan 0.000 0.552 443 I N 0.563 121.145 120.570 0.019 0.000 2.686 443 I HA 0.623 4.794 4.170 0.000 0.000 0.295 443 I C -1.348 174.749 176.117 -0.034 0.000 1.114 443 I CA -1.069 60.179 61.300 -0.087 0.000 1.038 443 I CB 2.155 39.881 38.000 -0.456 0.000 1.238 443 I HN 0.485 nan 8.210 nan 0.000 0.420 444 V N 4.519 124.416 119.914 -0.030 0.000 2.656 444 V HA 0.704 4.824 4.120 0.000 0.000 0.307 444 V C -0.899 175.131 176.094 -0.106 0.000 1.051 444 V CA 0.014 62.281 62.300 -0.055 0.000 0.893 444 V CB 2.130 33.944 31.823 -0.015 0.000 0.999 444 V HN 0.796 nan 8.190 nan 0.000 0.426 445 S N 7.370 122.996 115.700 -0.122 0.000 2.536 445 S HA 0.884 5.354 4.470 0.000 0.000 0.287 445 S C -0.959 173.508 174.600 -0.223 0.000 1.101 445 S CA -0.730 57.411 58.200 -0.099 0.000 0.950 445 S CB 1.405 64.766 63.200 0.267 0.000 1.056 445 S HN 0.759 nan 8.310 nan 0.000 0.481 446 M N 2.461 121.755 119.600 -0.511 0.000 2.575 446 M HA 0.537 5.017 4.480 0.000 0.000 0.284 446 M C -1.296 174.728 176.300 -0.460 0.000 1.253 446 M CA -0.570 54.452 55.300 -0.463 0.000 0.861 446 M CB 1.469 33.786 32.600 -0.472 0.000 1.733 446 M HN 0.605 nan 8.290 nan 0.000 0.462 447 c N 0.367 118.697 118.600 -0.449 0.000 2.971 447 c HA 0.747 5.317 4.570 0.000 0.000 0.310 447 c C 0.499 174.416 174.090 -0.289 0.000 1.285 447 c CA -0.640 55.471 56.329 -0.362 0.000 1.593 447 c CB 2.258 44.490 42.510 -0.462 0.000 2.076 447 c HN 1.000 nan 8.230 nan 0.000 0.472 448 S N 0.929 116.416 115.700 -0.355 0.000 2.601 448 S HA 0.622 5.092 4.470 0.000 0.000 0.271 448 S C -0.379 174.023 174.600 -0.329 0.000 1.305 448 S CA -0.260 57.543 58.200 -0.662 0.000 1.022 448 S CB 1.248 63.859 63.200 -0.982 0.000 0.940 448 S HN 0.874 nan 8.310 nan 0.000 0.525 449 S N -0.207 115.260 115.700 -0.388 0.000 2.568 449 S HA 0.557 5.027 4.470 0.000 0.000 0.293 449 S C 0.856 175.257 174.600 -0.332 0.000 1.089 449 S CA -0.183 57.886 58.200 -0.218 0.000 0.945 449 S CB 1.414 64.558 63.200 -0.095 0.000 1.077 449 S HN 0.985 nan 8.310 nan 0.000 0.485 450 T N 0.020 114.425 114.554 -0.247 0.000 3.100 450 T HA 0.253 4.603 4.350 0.000 0.000 0.253 450 T C 0.409 174.930 174.700 -0.299 0.000 1.118 450 T CA 0.082 62.024 62.100 -0.263 0.000 1.058 450 T CB -0.087 68.684 68.868 -0.161 0.000 0.953 450 T HN 0.449 nan 8.240 nan 0.000 0.515 451 E N 0.893 120.944 120.200 -0.248 0.000 2.322 451 E HA 0.424 4.774 4.350 0.000 0.000 0.257 451 E C -1.100 175.307 176.600 -0.321 0.000 1.155 451 E CA -0.930 55.368 56.400 -0.169 0.000 0.936 451 E CB 0.506 30.175 29.700 -0.051 0.000 1.130 451 E HN 0.354 nan 8.360 nan 0.000 0.465 452 F N 1.103 121.062 119.950 0.015 0.000 2.307 452 F HA 0.285 4.812 4.527 0.000 0.000 0.369 452 F C -0.003 175.829 175.800 0.052 0.000 1.076 452 F CA -0.366 57.658 58.000 0.040 0.000 1.149 452 F CB 0.292 39.322 39.000 0.049 0.000 1.410 452 F HN -0.017 nan 8.300 nan 0.000 0.481 453 L N 1.926 123.247 121.223 0.163 0.000 2.399 453 L HA 0.612 4.952 4.340 0.000 0.000 0.266 453 L C 1.026 178.006 176.870 0.183 0.000 1.114 453 L CA -0.903 54.028 54.840 0.153 0.000 0.804 453 L CB 0.783 42.922 42.059 0.133 0.000 1.146 453 L HN 0.556 nan 8.230 nan 0.000 0.451 454 G N 0.964 109.853 108.800 0.149 0.000 2.527 454 G HA2 0.360 4.320 3.960 0.000 0.000 0.248 454 G HA3 0.360 4.320 3.960 0.000 0.000 0.248 454 G C -0.543 174.468 174.900 0.185 0.000 1.231 454 G CA -0.441 44.743 45.100 0.140 0.000 0.838 454 G HN 0.714 nan 8.290 nan 0.000 0.570 455 Q N -0.438 119.484 119.800 0.203 0.000 2.193 455 Q HA 0.624 4.964 4.340 0.000 0.000 0.246 455 Q C -1.272 174.899 176.000 0.286 0.000 0.959 455 Q CA -0.962 55.010 55.803 0.281 0.000 0.904 455 Q CB 2.083 30.996 28.738 0.291 0.000 1.238 455 Q HN 0.492 nan 8.270 nan 0.000 0.469 456 W N 1.304 122.665 121.300 0.102 0.000 3.047 456 W HA 0.323 4.983 4.660 0.000 0.000 0.341 456 W C -1.780 174.617 176.519 -0.204 0.000 1.225 456 W CA -1.021 56.246 57.345 -0.131 0.000 1.150 456 W CB 1.782 31.037 29.460 -0.342 0.000 1.470 456 W HN 0.887 nan 8.180 nan 0.000 0.578 457 D N 0.628 120.848 120.400 -0.300 0.000 2.185 457 D HA 0.309 4.949 4.640 0.000 0.000 0.247 457 D C -1.219 174.665 176.300 -0.694 0.000 1.027 457 D CA -0.371 53.458 54.000 -0.286 0.000 0.861 457 D CB 1.401 42.124 40.800 -0.129 0.000 1.202 457 D HN 0.328 nan 8.370 nan 0.000 0.453 458 W N 2.411 123.672 121.300 -0.065 0.000 2.406 458 W HA 0.299 4.959 4.660 0.000 0.000 0.308 458 W C -2.183 174.309 176.519 -0.045 0.000 0.965 458 W CA -1.522 55.767 57.345 -0.093 0.000 1.589 458 W CB 1.234 30.688 29.460 -0.011 0.000 1.417 458 W HN 0.198 nan 8.180 nan 0.000 0.415 459 P HA 0.108 nan 4.420 nan 0.000 0.284 459 P C 0.522 177.888 177.300 0.110 0.000 1.292 459 P CA -0.096 63.048 63.100 0.073 0.000 0.800 459 P CB 1.721 33.418 31.700 -0.005 0.000 1.188 460 D N -0.415 120.057 120.400 0.120 0.000 2.097 460 D HA -0.093 4.547 4.640 0.000 0.000 0.195 460 D C 1.418 177.792 176.300 0.122 0.000 0.989 460 D CA 2.746 56.827 54.000 0.136 0.000 0.827 460 D CB -0.671 40.225 40.800 0.160 0.000 0.966 460 D HN 0.680 nan 8.370 nan 0.000 0.456 461 G N -0.945 107.916 108.800 0.102 0.000 2.194 461 G HA2 -0.133 3.827 3.960 0.000 0.000 0.236 461 G HA3 -0.133 3.827 3.960 0.000 0.000 0.236 461 G C 0.364 175.340 174.900 0.125 0.000 0.987 461 G CA 0.426 45.581 45.100 0.092 0.000 0.635 461 G HN 0.782 nan 8.290 nan 0.000 0.520 462 A N -0.224 122.697 122.820 0.167 0.000 2.304 462 A HA 0.776 5.096 4.320 0.000 0.000 0.301 462 A C 0.059 177.751 177.584 0.180 0.000 1.132 462 A CA -0.115 52.062 52.037 0.234 0.000 0.819 462 A CB 0.706 19.910 19.000 0.340 0.000 1.094 462 A HN 0.217 nan 8.150 nan 0.000 0.492 463 K N 2.191 122.669 120.400 0.130 0.000 2.292 463 K HA 0.352 4.672 4.320 0.000 0.000 0.270 463 K C 0.591 177.232 176.600 0.067 0.000 1.062 463 K CA -0.337 55.899 56.287 -0.085 0.000 0.916 463 K CB 0.781 32.923 32.500 -0.597 0.000 1.166 463 K HN 0.596 nan 8.250 nan 0.000 0.458 464 I N 2.754 123.403 120.570 0.132 0.000 2.335 464 I HA -0.298 3.872 4.170 0.000 0.000 0.251 464 I C 1.693 177.943 176.117 0.221 0.000 1.129 464 I CA 1.571 63.005 61.300 0.224 0.000 1.402 464 I CB 0.149 38.186 38.000 0.062 0.000 1.069 464 I HN 0.657 nan 8.210 nan 0.000 0.424 465 E N -0.449 119.781 120.200 0.050 0.000 2.209 465 E HA -0.276 4.074 4.350 0.000 0.000 0.196 465 E C 1.948 178.660 176.600 0.186 0.000 0.993 465 E CA 1.357 57.793 56.400 0.060 0.000 0.819 465 E CB -1.037 28.648 29.700 -0.025 0.000 0.745 465 E HN 0.503 nan 8.360 nan 0.000 0.477 466 Y N -0.150 120.216 120.300 0.110 0.000 2.497 466 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 466 Y C 1.727 177.573 175.900 -0.090 0.000 1.137 466 Y CA 0.035 58.121 58.100 -0.024 0.000 1.285 466 Y CB -0.667 37.717 38.460 -0.127 0.000 0.991 466 Y HN -0.003 nan 8.280 nan 0.000 0.556 467 F N -1.007 119.108 119.950 0.275 0.000 2.776 467 F HA 0.105 4.632 4.527 0.000 0.000 0.300 467 F C 1.038 176.956 175.800 0.197 0.000 1.116 467 F CA -0.051 58.105 58.000 0.259 0.000 1.375 467 F CB -0.121 39.106 39.000 0.378 0.000 1.109 467 F HN -0.198 nan 8.300 nan 0.000 0.585 468 L N 0.000 121.394 121.223 0.285 0.000 2.949 468 L HA 0.000 4.340 4.340 0.000 0.000 0.249 468 L CA 0.000 54.957 54.840 0.195 0.000 0.813 468 L CB 0.000 42.142 42.059 0.139 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502