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 2qwj_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc RDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.563 176.519 0.074 0.000 1.175 12 W CA 0.000 57.386 57.345 0.069 0.000 1.226 12 W CB 0.000 29.474 29.460 0.022 0.000 1.126 83 D N 0.065 120.463 120.400 -0.004 0.000 2.423 83 D HA 0.456 5.097 4.640 0.003 0.000 0.235 83 D C -0.709 175.616 176.300 0.042 0.000 1.011 83 D CA -0.517 53.452 54.000 -0.052 0.000 0.963 83 D CB 1.174 41.994 40.800 0.034 0.000 1.349 83 D HN -0.189 nan 8.370 nan 0.000 0.508 84 F N 1.308 121.342 119.950 0.140 0.000 2.572 84 F HA 0.080 4.609 4.527 0.003 0.000 0.370 84 F C 1.370 177.263 175.800 0.155 0.000 1.103 84 F CA -0.245 57.853 58.000 0.163 0.000 1.286 84 F CB -0.046 39.016 39.000 0.103 0.000 1.105 84 F HN 0.143 nan 8.300 nan 0.000 0.583 85 N N 2.695 121.656 118.700 0.435 0.000 2.525 85 N HA 0.128 4.870 4.740 0.003 0.000 0.271 85 N C -1.116 174.471 175.510 0.128 0.000 1.194 85 N CA -0.129 53.066 53.050 0.242 0.000 0.964 85 N CB 0.332 38.901 38.487 0.137 0.000 1.126 85 N HN 0.431 nan 8.380 nan 0.000 0.452 86 N N 2.579 121.326 118.700 0.079 0.000 2.284 86 N HA 0.273 5.014 4.740 0.003 0.000 0.300 86 N C -0.845 174.833 175.510 0.280 0.000 1.047 86 N CA -0.491 52.602 53.050 0.073 0.000 0.821 86 N CB 1.479 39.949 38.487 -0.028 0.000 1.337 86 N HN 0.462 nan 8.380 nan 0.000 0.482 87 L N 1.850 123.391 121.223 0.530 0.000 2.400 87 L HA 0.086 4.428 4.340 0.003 0.000 0.262 87 L C 1.617 178.657 176.870 0.285 0.000 1.309 87 L CA 0.023 55.103 54.840 0.401 0.000 1.186 87 L CB -0.999 41.212 42.059 0.253 0.000 1.375 87 L HN 0.656 nan 8.230 nan 0.000 0.433 88 T N -2.474 112.199 114.554 0.198 0.000 3.065 88 T HA 0.113 4.465 4.350 0.003 0.000 0.252 88 T C 0.783 175.423 174.700 -0.100 0.000 1.099 88 T CA -0.058 62.076 62.100 0.057 0.000 1.063 88 T CB 0.219 69.115 68.868 0.046 0.000 0.948 88 T HN 0.364 nan 8.240 nan 0.000 0.506 89 K N 0.725 120.911 120.400 -0.356 0.000 2.185 89 K HA 0.673 4.994 4.320 0.003 0.000 0.240 89 K C 0.351 176.719 176.600 -0.387 0.000 0.983 89 K CA -1.089 54.875 56.287 -0.538 0.000 0.873 89 K CB 1.522 33.429 32.500 -0.989 0.000 1.118 89 K HN 0.188 nan 8.250 nan 0.000 0.441 90 G N 0.582 109.245 108.800 -0.229 0.000 2.531 90 G HA2 0.453 4.414 3.960 0.003 0.000 0.313 90 G HA3 0.453 4.414 3.960 0.003 0.000 0.313 90 G C -0.387 174.478 174.900 -0.057 0.000 1.238 90 G CA -0.978 44.085 45.100 -0.061 0.000 0.994 90 G HN 0.354 nan 8.290 nan 0.000 0.493 91 L N -0.418 120.830 121.223 0.042 0.000 2.452 91 L HA 0.199 4.540 4.340 0.003 0.000 0.267 91 L C 0.433 177.274 176.870 -0.048 0.000 1.188 91 L CA -0.712 54.142 54.840 0.022 0.000 0.821 91 L CB 0.656 42.730 42.059 0.026 0.000 1.102 91 L HN 0.368 nan 8.230 nan 0.000 0.470 92 c N 0.685 119.231 118.600 -0.091 0.000 2.595 92 c HA 0.186 4.758 4.570 0.003 0.000 0.384 92 c C 0.955 174.961 174.090 -0.139 0.000 1.289 92 c CA -0.601 55.659 56.329 -0.114 0.000 2.372 92 c CB 0.366 42.793 42.510 -0.138 0.000 2.593 92 c HN 0.696 nan 8.230 nan 0.000 0.639 93 T N 2.782 117.264 114.554 -0.120 0.000 2.870 93 T HA 0.253 4.604 4.350 0.003 0.000 0.300 93 T C -0.055 174.511 174.700 -0.224 0.000 0.989 93 T CA 0.387 62.422 62.100 -0.109 0.000 1.139 93 T CB -0.100 68.726 68.868 -0.070 0.000 0.920 93 T HN 0.370 nan 8.240 nan 0.000 0.537 94 I N 4.072 124.504 120.570 -0.231 0.000 2.291 94 I HA 0.260 4.431 4.170 0.003 0.000 0.290 94 I C 1.023 176.935 176.117 -0.342 0.000 1.050 94 I CA -0.209 60.767 61.300 -0.540 0.000 1.245 94 I CB 0.474 37.932 38.000 -0.903 0.000 1.405 94 I HN 0.710 nan 8.210 nan 0.000 0.478 95 N N 2.979 121.354 118.700 -0.543 0.000 2.322 95 N HA 0.087 4.828 4.740 0.003 0.000 0.181 95 N C -0.114 175.045 175.510 -0.585 0.000 1.088 95 N CA -0.025 52.621 53.050 -0.674 0.000 0.885 95 N CB 0.535 38.207 38.487 -1.359 0.000 1.013 95 N HN 0.721 nan 8.380 nan 0.000 0.472 96 S N -1.195 114.083 115.700 -0.703 0.000 2.669 96 S HA 0.413 4.885 4.470 0.003 0.000 0.266 96 S C -2.316 171.738 174.600 -0.911 0.000 1.149 96 S CA -1.112 56.752 58.200 -0.559 0.000 0.842 96 S CB 0.893 64.004 63.200 -0.148 0.000 1.160 96 S HN 0.175 nan 8.310 nan 0.000 0.487 97 W N 1.863 123.076 121.300 -0.144 0.000 2.739 97 W HA 0.637 5.299 4.660 0.002 0.000 0.331 97 W C 0.120 176.639 176.519 -0.000 0.000 1.049 97 W CA -0.407 56.862 57.345 -0.127 0.000 1.234 97 W CB 1.280 30.723 29.460 -0.028 0.000 1.404 97 W HN 0.877 nan 8.180 nan 0.000 0.477 98 H N 1.365 120.527 119.070 0.152 0.000 2.533 98 H HA 0.573 5.130 4.556 0.002 0.000 0.343 98 H C -0.531 174.863 175.328 0.109 0.000 1.160 98 H CA -1.176 54.955 56.048 0.138 0.000 1.218 98 H CB 1.978 31.782 29.762 0.070 0.000 1.566 98 H HN 0.443 nan 8.280 nan 0.000 0.522 99 I N 2.790 123.480 120.570 0.199 0.000 2.648 99 I HA -0.101 4.070 4.170 0.003 0.000 0.284 99 I C -0.019 176.183 176.117 0.141 0.000 1.153 99 I CA 0.217 61.472 61.300 -0.074 0.000 1.426 99 I CB -0.062 37.771 38.000 -0.277 0.000 1.381 99 I HN 0.665 nan 8.210 nan 0.000 0.571 100 Y N 6.683 126.906 120.300 -0.128 0.000 2.697 100 Y HA 0.588 5.139 4.550 0.002 0.000 0.268 100 Y C 0.752 176.661 175.900 0.015 0.000 1.092 100 Y CA 0.705 58.811 58.100 0.010 0.000 1.304 100 Y CB 0.094 38.550 38.460 -0.007 0.000 1.446 100 Y HN 0.518 nan 8.280 nan 0.000 0.491 101 G N 0.561 109.348 108.800 -0.022 0.000 2.718 101 G HA2 0.520 4.481 3.960 0.003 0.000 0.295 101 G HA3 0.520 4.481 3.960 0.003 0.000 0.295 101 G C -2.016 172.955 174.900 0.119 0.000 1.421 101 G CA -0.874 44.223 45.100 -0.006 0.000 0.902 101 G HN 0.031 nan 8.290 nan 0.000 0.501 102 K N 0.295 120.786 120.400 0.152 0.000 2.561 102 K HA 0.281 4.602 4.320 0.003 0.000 0.254 102 K C -0.695 176.045 176.600 0.233 0.000 0.942 102 K CA -0.573 55.808 56.287 0.157 0.000 0.818 102 K CB 1.835 34.367 32.500 0.053 0.000 1.306 102 K HN 0.553 nan 8.250 nan 0.000 0.435 103 D N 2.474 123.060 120.400 0.310 0.000 2.389 103 D HA -0.021 4.620 4.640 0.003 0.000 0.206 103 D C -0.234 176.175 176.300 0.181 0.000 1.055 103 D CA 0.108 54.281 54.000 0.289 0.000 0.856 103 D CB 0.079 41.174 40.800 0.492 0.000 0.957 103 D HN 0.629 nan 8.370 nan 0.000 0.509 104 N N 0.521 119.318 118.700 0.161 0.000 2.710 104 N HA -0.236 4.506 4.740 0.003 0.000 0.249 104 N C 1.127 176.703 175.510 0.110 0.000 1.059 104 N CA 0.733 53.863 53.050 0.133 0.000 0.720 104 N CB -1.168 37.395 38.487 0.126 0.000 0.983 104 N HN 0.464 nan 8.380 nan 0.000 0.544 105 A N 0.002 122.881 122.820 0.098 0.000 1.892 105 A HA -0.162 4.159 4.320 0.003 0.000 0.218 105 A C 2.213 179.812 177.584 0.025 0.000 1.188 105 A CA 2.158 54.218 52.037 0.038 0.000 0.631 105 A CB -0.421 18.583 19.000 0.006 0.000 0.822 105 A HN 0.224 nan 8.150 nan 0.000 0.447 106 V N -0.384 119.561 119.914 0.052 0.000 2.358 106 V HA -0.243 3.878 4.120 0.003 0.000 0.246 106 V C 2.577 178.823 176.094 0.254 0.000 1.047 106 V CA 2.144 64.494 62.300 0.082 0.000 1.035 106 V CB -0.886 30.984 31.823 0.078 0.000 0.658 106 V HN 0.502 nan 8.190 nan 0.000 0.452 107 R N -0.097 120.529 120.500 0.210 0.000 2.082 107 R HA -0.116 4.226 4.340 0.003 0.000 0.234 107 R C 2.297 178.688 176.300 0.151 0.000 1.136 107 R CA 2.039 58.267 56.100 0.214 0.000 0.935 107 R CB -0.472 29.924 30.300 0.160 0.000 0.842 107 R HN 0.420 nan 8.270 nan 0.000 0.430 108 I N -0.262 120.368 120.570 0.100 0.000 2.226 108 I HA -0.171 4.000 4.170 0.003 0.000 0.245 108 I C 2.380 178.518 176.117 0.035 0.000 1.100 108 I CA 1.436 62.768 61.300 0.053 0.000 1.374 108 I CB -0.540 37.482 38.000 0.036 0.000 1.057 108 I HN 0.356 nan 8.210 nan 0.000 0.413 109 G N 0.049 108.879 108.800 0.049 0.000 2.559 109 G HA2 -0.229 3.732 3.960 0.003 0.000 0.216 109 G HA3 -0.229 3.732 3.960 0.003 0.000 0.216 109 G C 1.541 176.492 174.900 0.085 0.000 1.126 109 G CA 0.229 45.344 45.100 0.025 0.000 0.778 109 G HN 0.334 nan 8.290 nan 0.000 0.543 110 E N 0.845 121.105 120.200 0.101 0.000 2.268 110 E HA -0.134 4.217 4.350 0.003 0.000 0.195 110 E C 0.338 176.834 176.600 -0.174 0.000 0.995 110 E CA 1.014 57.288 56.400 -0.209 0.000 0.836 110 E CB 0.047 29.488 29.700 -0.432 0.000 0.763 110 E HN 0.414 nan 8.360 nan 0.000 0.491 111 D N -0.194 120.154 120.400 -0.087 0.000 2.940 111 D HA 0.127 4.769 4.640 0.003 0.000 0.366 111 D C -1.469 174.808 176.300 -0.037 0.000 1.446 111 D CA -0.071 53.884 54.000 -0.074 0.000 0.780 111 D CB 0.205 40.950 40.800 -0.092 0.000 1.206 111 D HN 0.054 nan 8.370 nan 0.000 0.454 112 S N -1.215 114.468 115.700 -0.028 0.000 2.595 112 S HA 0.283 4.754 4.470 0.003 0.000 0.270 112 S C -1.182 173.394 174.600 -0.040 0.000 1.145 112 S CA -1.059 57.132 58.200 -0.015 0.000 0.825 112 S CB 1.016 64.212 63.200 -0.007 0.000 1.107 112 S HN -0.115 nan 8.310 nan 0.000 0.461 113 D N 1.645 122.022 120.400 -0.038 0.000 2.662 113 D HA 0.291 4.933 4.640 0.003 0.000 0.228 113 D C -0.241 175.912 176.300 -0.245 0.000 1.093 113 D CA 0.244 54.159 54.000 -0.141 0.000 1.075 113 D CB -0.142 40.553 40.800 -0.175 0.000 1.122 113 D HN 0.387 nan 8.370 nan 0.000 0.475 114 V N 1.826 121.619 119.914 -0.202 0.000 2.439 114 V HA 0.200 4.322 4.120 0.003 0.000 0.282 114 V C 0.808 176.738 176.094 -0.274 0.000 1.039 114 V CA -0.844 61.304 62.300 -0.254 0.000 0.913 114 V CB 1.622 33.324 31.823 -0.202 0.000 0.983 114 V HN 0.211 nan 8.190 nan 0.000 0.460 115 L N 4.645 125.672 121.223 -0.327 0.000 2.426 115 L HA 0.273 4.614 4.340 0.003 0.000 0.271 115 L C 0.065 176.772 176.870 -0.272 0.000 1.169 115 L CA -0.197 54.470 54.840 -0.288 0.000 0.836 115 L CB 1.003 42.878 42.059 -0.307 0.000 1.112 115 L HN 0.356 nan 8.230 nan 0.000 0.465 116 V N 2.200 121.983 119.914 -0.218 0.000 2.614 116 V HA 0.305 4.427 4.120 0.003 0.000 0.291 116 V C 0.592 176.604 176.094 -0.137 0.000 1.049 116 V CA 0.029 62.209 62.300 -0.199 0.000 1.038 116 V CB 1.089 32.825 31.823 -0.146 0.000 0.980 116 V HN 1.026 nan 8.190 nan 0.000 0.481 117 T N 3.460 117.945 114.554 -0.114 0.000 2.654 117 T HA 0.829 5.180 4.350 0.003 0.000 0.289 117 T C -0.601 174.087 174.700 -0.021 0.000 1.062 117 T CA -0.995 61.071 62.100 -0.057 0.000 1.041 117 T CB 2.523 71.353 68.868 -0.063 0.000 1.417 117 T HN 0.599 nan 8.240 nan 0.000 0.510 118 R N -0.717 119.788 120.500 0.007 0.000 2.829 118 R HA 0.331 4.673 4.340 0.003 0.000 0.283 118 R C -1.472 174.845 176.300 0.028 0.000 1.013 118 R CA -0.691 55.402 56.100 -0.011 0.000 0.848 118 R CB 0.857 31.126 30.300 -0.052 0.000 1.291 118 R HN 0.928 nan 8.270 nan 0.000 0.496 119 E N -0.183 120.010 120.200 -0.011 0.000 2.271 119 E HA -0.153 4.198 4.350 0.003 0.000 0.223 119 E C -2.503 174.224 176.600 0.211 0.000 1.223 119 E CA 0.730 57.206 56.400 0.127 0.000 0.704 119 E CB -1.045 28.756 29.700 0.169 0.000 1.194 119 E HN 0.266 nan 8.360 nan 0.000 0.375 120 P HA 0.389 nan 4.420 nan 0.000 0.279 120 P C -0.552 176.573 177.300 -0.291 0.000 1.276 120 P CA -0.236 62.830 63.100 -0.055 0.000 0.801 120 P CB 0.756 32.370 31.700 -0.143 0.000 1.127 121 Y N -3.818 115.994 120.300 -0.812 0.000 2.852 121 Y HA 0.634 5.185 4.550 0.002 0.000 0.350 121 Y C -1.909 173.504 175.900 -0.811 0.000 1.272 121 Y CA -1.284 56.053 58.100 -1.272 0.000 1.086 121 Y CB 0.006 38.105 38.460 -0.602 0.000 1.408 121 Y HN 0.131 nan 8.280 nan 0.000 0.447 122 V N 0.945 120.529 119.914 -0.550 0.000 2.876 122 V HA 0.828 4.950 4.120 0.003 0.000 0.312 122 V C -0.820 175.014 176.094 -0.435 0.000 1.085 122 V CA -0.405 61.524 62.300 -0.619 0.000 0.945 122 V CB 1.650 32.697 31.823 -1.294 0.000 1.017 122 V HN 0.895 nan 8.190 nan 0.000 0.428 123 S N 1.673 117.243 115.700 -0.216 0.000 2.543 123 S HA 0.610 5.082 4.470 0.003 0.000 0.271 123 S C -1.013 173.656 174.600 0.115 0.000 1.148 123 S CA -0.370 57.790 58.200 -0.067 0.000 0.914 123 S CB 1.295 64.242 63.200 -0.422 0.000 1.096 123 S HN 0.846 nan 8.310 nan 0.000 0.471 124 c N 3.061 121.794 118.600 0.222 0.000 2.397 124 c HA 0.773 5.345 4.570 0.003 0.000 0.343 124 c C -0.047 174.017 174.090 -0.044 0.000 1.188 124 c CA -0.664 55.773 56.329 0.181 0.000 1.992 124 c CB 0.893 43.608 42.510 0.343 0.000 2.358 124 c HN 0.869 nan 8.230 nan 0.000 0.518 125 D N 1.056 121.277 120.400 -0.299 0.000 2.442 125 D HA 0.377 5.019 4.640 0.003 0.000 0.254 125 D C -1.816 173.831 176.300 -1.088 0.000 1.069 125 D CA -1.694 51.811 54.000 -0.825 0.000 1.017 125 D CB 0.625 41.154 40.800 -0.451 0.000 1.172 125 D HN 0.132 nan 8.370 nan 0.000 0.561 126 P HA -0.049 nan 4.420 nan 0.000 0.222 126 P C 0.226 177.288 177.300 -0.397 0.000 1.147 126 P CA 1.101 63.524 63.100 -1.130 0.000 0.790 126 P CB 0.252 31.369 31.700 -0.971 0.000 0.780 127 D N -2.486 117.713 120.400 -0.334 0.000 2.500 127 D HA 0.103 4.745 4.640 0.003 0.000 0.217 127 D C 0.168 176.401 176.300 -0.111 0.000 1.159 127 D CA 0.084 53.990 54.000 -0.157 0.000 0.828 127 D CB 0.445 41.167 40.800 -0.130 0.000 1.039 127 D HN 0.144 nan 8.370 nan 0.000 0.512 128 E N -0.537 119.587 120.200 -0.127 0.000 2.400 128 E HA 0.362 4.713 4.350 0.003 0.000 0.285 128 E C -1.821 174.751 176.600 -0.047 0.000 1.005 128 E CA -0.713 55.639 56.400 -0.080 0.000 0.816 128 E CB 1.848 31.489 29.700 -0.099 0.000 1.220 128 E HN 0.034 nan 8.360 nan 0.000 0.426 129 c N 2.888 121.482 118.600 -0.010 0.000 2.382 129 c HA 0.687 5.258 4.570 0.003 0.000 0.327 129 c C -0.147 173.891 174.090 -0.088 0.000 1.250 129 c CA -0.536 55.821 56.329 0.046 0.000 1.707 129 c CB 0.477 43.118 42.510 0.218 0.000 2.272 129 c HN 0.618 nan 8.230 nan 0.000 0.506 130 R N 1.251 121.706 120.500 -0.074 0.000 2.837 130 R HA 0.652 4.994 4.340 0.003 0.000 0.271 130 R C -1.270 174.883 176.300 -0.243 0.000 0.993 130 R CA -0.641 55.294 56.100 -0.275 0.000 0.931 130 R CB 1.399 31.502 30.300 -0.328 0.000 1.206 130 R HN 0.443 nan 8.270 nan 0.000 0.474 131 F N 1.079 120.497 119.950 -0.886 0.000 2.371 131 F HA 0.402 4.930 4.527 0.003 0.000 0.329 131 F C -0.043 174.806 175.800 -1.585 0.000 1.107 131 F CA -0.731 56.553 58.000 -1.194 0.000 1.137 131 F CB 0.499 38.568 39.000 -1.552 0.000 1.214 131 F HN 0.304 nan 8.300 nan 0.000 0.536 132 Y N -0.163 119.452 120.300 -1.142 0.000 2.553 132 Y HA 0.728 5.279 4.550 0.002 0.000 0.347 132 Y C -0.175 175.358 175.900 -0.611 0.000 1.019 132 Y CA -1.140 56.393 58.100 -0.945 0.000 1.032 132 Y CB 2.078 39.664 38.460 -1.458 0.000 1.284 132 Y HN 0.721 nan 8.280 nan 0.000 0.466 133 A N 0.985 123.797 122.820 -0.014 0.000 2.522 133 A HA 0.638 4.959 4.320 0.003 0.000 0.291 133 A C -2.412 175.262 177.584 0.150 0.000 1.039 133 A CA -0.885 51.238 52.037 0.142 0.000 0.643 133 A CB 0.801 19.977 19.000 0.294 0.000 1.310 133 A HN 0.632 nan 8.150 nan 0.000 0.436 134 L N 2.142 123.445 121.223 0.134 0.000 2.272 134 L HA 0.441 4.783 4.340 0.003 0.000 0.284 134 L C 0.974 177.880 176.870 0.060 0.000 1.045 134 L CA -0.338 54.566 54.840 0.107 0.000 0.842 134 L CB 1.232 43.373 42.059 0.137 0.000 1.224 134 L HN 0.798 nan 8.230 nan 0.000 0.430 135 S N 2.010 117.724 115.700 0.023 0.000 2.580 135 S HA 0.058 4.529 4.470 0.003 0.000 0.266 135 S C 0.786 175.394 174.600 0.013 0.000 1.354 135 S CA -0.089 58.096 58.200 -0.026 0.000 1.008 135 S CB 0.833 63.996 63.200 -0.062 0.000 0.898 135 S HN 0.631 nan 8.310 nan 0.000 0.555 136 Q N 1.024 120.823 119.800 -0.001 0.000 2.194 136 Q HA 0.203 4.545 4.340 0.003 0.000 0.214 136 Q C 1.016 177.057 176.000 0.069 0.000 0.838 136 Q CA 0.610 56.445 55.803 0.053 0.000 0.972 136 Q CB 0.564 29.330 28.738 0.045 0.000 1.131 136 Q HN 1.173 nan 8.270 nan 0.000 0.498 137 G N 1.902 110.712 108.800 0.017 0.000 2.246 137 G HA2 -0.249 3.713 3.960 0.003 0.000 0.273 137 G HA3 -0.249 3.713 3.960 0.003 0.000 0.273 137 G C 0.055 174.918 174.900 -0.062 0.000 1.055 137 G CA 1.036 46.135 45.100 -0.002 0.000 0.851 137 G HN 0.353 nan 8.290 nan 0.000 0.500 138 T N -1.364 113.147 114.554 -0.071 0.000 2.827 138 T HA 0.669 5.020 4.350 0.003 0.000 0.328 138 T C 0.256 174.895 174.700 -0.102 0.000 1.598 138 T CA 0.826 62.886 62.100 -0.067 0.000 1.043 138 T CB 0.989 69.862 68.868 0.009 0.000 1.447 138 T HN 1.272 nan 8.240 nan 0.000 0.491 139 T N 1.385 115.879 114.554 -0.101 0.000 2.874 139 T HA 0.517 4.869 4.350 0.003 0.000 0.281 139 T C 1.925 176.526 174.700 -0.164 0.000 0.994 139 T CA -0.761 61.251 62.100 -0.146 0.000 1.015 139 T CB 0.487 69.281 68.868 -0.123 0.000 1.028 139 T HN 0.545 nan 8.240 nan 0.000 0.523 140 I N -0.001 120.419 120.570 -0.250 0.000 2.286 140 I HA -0.099 4.073 4.170 0.003 0.000 0.248 140 I C 2.732 178.692 176.117 -0.261 0.000 1.115 140 I CA 0.900 61.934 61.300 -0.442 0.000 1.392 140 I CB -0.335 37.309 38.000 -0.593 0.000 1.065 140 I HN 0.464 nan 8.210 nan 0.000 0.418 141 R N 1.356 121.816 120.500 -0.066 0.000 2.240 141 R HA 0.152 4.493 4.340 0.003 0.000 0.203 141 R C 0.978 177.301 176.300 0.038 0.000 1.011 141 R CA 0.163 56.294 56.100 0.052 0.000 1.007 141 R CB -0.742 29.585 30.300 0.045 0.000 0.911 141 R HN 0.315 nan 8.270 nan 0.000 0.468 142 G N 0.696 109.497 108.800 0.001 0.000 2.544 142 G HA2 -0.026 3.935 3.960 0.003 0.000 0.242 142 G HA3 -0.026 3.935 3.960 0.003 0.000 0.242 142 G C 0.533 175.442 174.900 0.014 0.000 1.247 142 G CA -0.394 44.716 45.100 0.017 0.000 0.840 142 G HN 0.110 nan 8.290 nan 0.000 0.578 143 K N 0.068 120.437 120.400 -0.052 0.000 2.209 143 K HA -0.099 4.223 4.320 0.003 0.000 0.204 143 K C 1.637 178.128 176.600 -0.183 0.000 1.048 143 K CA 0.967 57.174 56.287 -0.133 0.000 0.940 143 K CB -0.036 32.329 32.500 -0.224 0.000 0.729 143 K HN 0.582 nan 8.250 nan 0.000 0.451 144 H N 0.030 119.086 119.070 -0.024 0.000 2.563 144 H HA 0.004 4.562 4.556 0.003 0.000 0.272 144 H C 1.975 177.306 175.328 0.005 0.000 1.005 144 H CA 1.064 57.092 56.048 -0.034 0.000 1.171 144 H CB 0.091 29.808 29.762 -0.074 0.000 1.351 144 H HN 0.256 nan 8.280 nan 0.000 0.602 145 S N 0.260 116.024 115.700 0.106 0.000 2.481 145 S HA -0.114 4.357 4.470 0.003 0.000 0.231 145 S C 1.096 175.823 174.600 0.213 0.000 0.996 145 S CA -0.141 58.136 58.200 0.128 0.000 0.942 145 S CB -0.218 63.020 63.200 0.064 0.000 0.768 145 S HN 0.184 nan 8.310 nan 0.000 0.520 146 N N 2.046 120.837 118.700 0.151 0.000 2.438 146 N HA 0.338 5.080 4.740 0.003 0.000 0.267 146 N C 1.025 176.599 175.510 0.107 0.000 1.222 146 N CA 1.275 54.403 53.050 0.129 0.000 0.930 146 N CB 0.128 38.572 38.487 -0.072 0.000 1.083 146 N HN 0.519 nan 8.380 nan 0.000 0.476 147 G N 2.063 110.942 108.800 0.132 0.000 2.195 147 G HA2 -0.295 3.667 3.960 0.003 0.000 0.224 147 G HA3 -0.295 3.667 3.960 0.003 0.000 0.224 147 G C 0.831 175.715 174.900 -0.026 0.000 0.990 147 G CA 0.494 45.620 45.100 0.042 0.000 0.639 147 G HN 0.734 nan 8.290 nan 0.000 0.514 148 T N -0.583 114.010 114.554 0.066 0.000 3.139 148 T HA 0.148 4.499 4.350 0.003 0.000 0.267 148 T C 2.158 176.854 174.700 -0.006 0.000 1.164 148 T CA 1.089 63.227 62.100 0.064 0.000 1.075 148 T CB 0.008 68.940 68.868 0.108 0.000 0.904 148 T HN 0.697 nan 8.240 nan 0.000 0.540 149 I N 0.541 121.034 120.570 -0.128 0.000 2.493 149 I HA -0.072 4.100 4.170 0.003 0.000 0.254 149 I C 0.495 176.537 176.117 -0.126 0.000 1.160 149 I CA 0.553 61.759 61.300 -0.156 0.000 1.445 149 I CB -0.148 37.725 38.000 -0.212 0.000 1.086 149 I HN 0.268 nan 8.210 nan 0.000 0.433 150 H N 2.145 121.229 119.070 0.023 0.000 2.928 150 H HA 0.004 4.561 4.556 0.002 0.000 0.338 150 H C 0.628 175.945 175.328 -0.019 0.000 1.047 150 H CA 0.206 56.252 56.048 -0.005 0.000 1.435 150 H CB 0.586 30.351 29.762 0.005 0.000 1.428 150 H HN 0.314 nan 8.280 nan 0.000 0.590 151 D N 2.544 122.988 120.400 0.073 0.000 2.162 151 D HA -0.043 4.599 4.640 0.003 0.000 0.203 151 D C 0.180 176.444 176.300 -0.061 0.000 0.967 151 D CA 1.079 55.074 54.000 -0.008 0.000 0.840 151 D CB 0.622 41.385 40.800 -0.063 0.000 0.972 151 D HN 0.412 nan 8.370 nan 0.000 0.482 152 R N 0.536 120.918 120.500 -0.198 0.000 2.451 152 R HA 0.398 4.740 4.340 0.003 0.000 0.307 152 R C -0.549 175.640 176.300 -0.184 0.000 0.965 152 R CA -0.308 55.557 56.100 -0.391 0.000 0.865 152 R CB 2.089 31.694 30.300 -1.159 0.000 1.174 152 R HN -0.015 nan 8.270 nan 0.000 0.455 153 S N 1.267 116.960 115.700 -0.011 0.000 2.685 153 S HA 0.201 4.673 4.470 0.003 0.000 0.282 153 S C 0.157 174.643 174.600 -0.190 0.000 1.159 153 S CA -0.962 57.160 58.200 -0.129 0.000 0.833 153 S CB 1.939 65.078 63.200 -0.103 0.000 1.151 153 S HN 0.493 nan 8.310 nan 0.000 0.485 154 Q N -0.413 119.023 119.800 -0.607 0.000 2.444 154 Q HA 0.240 4.582 4.340 0.003 0.000 0.206 154 Q C -0.196 175.487 176.000 -0.527 0.000 0.948 154 Q CA 0.777 56.277 55.803 -0.505 0.000 0.946 154 Q CB -0.419 28.043 28.738 -0.460 0.000 1.027 154 Q HN 0.755 nan 8.270 nan 0.000 0.513 155 Y N -0.582 119.757 120.300 0.065 0.000 2.485 155 Y HA 0.280 4.831 4.550 0.002 0.000 0.260 155 Y C 0.351 176.266 175.900 0.027 0.000 1.173 155 Y CA -0.506 57.609 58.100 0.024 0.000 1.252 155 Y CB 0.123 38.583 38.460 -0.000 0.000 1.123 155 Y HN -0.104 nan 8.280 nan 0.000 0.524 156 R N 1.082 121.633 120.500 0.084 0.000 2.532 156 R HA 0.800 5.141 4.340 0.003 0.000 0.272 156 R C -0.515 175.811 176.300 0.043 0.000 1.032 156 R CA -0.478 55.676 56.100 0.089 0.000 1.089 156 R CB 1.254 31.640 30.300 0.143 0.000 1.098 156 R HN 0.134 nan 8.270 nan 0.000 0.526 157 A N 1.556 124.393 122.820 0.028 0.000 2.594 157 A HA 0.310 4.632 4.320 0.003 0.000 0.296 157 A C -1.682 175.898 177.584 -0.006 0.000 1.061 157 A CA -0.784 51.243 52.037 -0.016 0.000 0.689 157 A CB 1.294 20.270 19.000 -0.041 0.000 1.280 157 A HN 0.541 nan 8.150 nan 0.000 0.406 158 L N 3.186 124.393 121.223 -0.027 0.000 2.360 158 L HA 0.711 5.052 4.340 0.003 0.000 0.276 158 L C -0.199 176.652 176.870 -0.031 0.000 1.121 158 L CA 0.205 55.052 54.840 0.012 0.000 0.845 158 L CB -0.037 42.039 42.059 0.028 0.000 1.143 158 L HN 0.602 nan 8.230 nan 0.000 0.452 159 I N 1.945 122.517 120.570 0.004 0.000 2.892 159 I HA 0.877 5.048 4.170 0.003 0.000 0.306 159 I C -0.487 175.587 176.117 -0.071 0.000 1.078 159 I CA -0.617 60.674 61.300 -0.016 0.000 1.032 159 I CB 2.224 40.239 38.000 0.024 0.000 1.229 159 I HN 0.662 nan 8.210 nan 0.000 0.435 160 S N 2.555 118.142 115.700 -0.189 0.000 2.570 160 S HA 0.872 5.344 4.470 0.003 0.000 0.286 160 S C -1.384 173.159 174.600 -0.095 0.000 1.099 160 S CA -0.573 57.278 58.200 -0.582 0.000 0.913 160 S CB 1.578 64.011 63.200 -1.278 0.000 1.085 160 S HN 1.068 nan 8.310 nan 0.000 0.480 161 W N -0.911 120.154 121.300 -0.391 0.000 3.066 161 W HA 0.728 5.389 4.660 0.003 0.000 0.330 161 W C -3.617 172.741 176.519 -0.269 0.000 1.253 161 W CA -2.197 54.990 57.345 -0.263 0.000 1.187 161 W CB -0.324 29.020 29.460 -0.193 0.000 1.434 161 W HN 0.507 nan 8.180 nan 0.000 0.572 162 P HA 0.016 nan 4.420 nan 0.000 0.267 162 P C -0.135 176.888 177.300 -0.461 0.000 1.200 162 P CA -0.002 62.954 63.100 -0.240 0.000 0.772 162 P CB 0.491 32.120 31.700 -0.118 0.000 0.855 163 L N 3.448 124.299 121.223 -0.619 0.000 2.640 163 L HA -0.114 4.227 4.340 0.003 0.000 0.280 163 L C 0.785 177.149 176.870 -0.844 0.000 1.229 163 L CA 1.524 55.751 54.840 -1.023 0.000 0.919 163 L CB -0.815 40.819 42.059 -0.708 0.000 1.168 163 L HN 0.544 nan 8.230 nan 0.000 0.496 164 S N 1.002 115.972 115.700 -1.216 0.000 2.981 164 S HA -0.209 4.263 4.470 0.003 0.000 0.274 164 S C 0.711 175.274 174.600 -0.061 0.000 1.297 164 S CA 1.213 59.184 58.200 -0.381 0.000 1.266 164 S CB -1.320 61.729 63.200 -0.251 0.000 1.542 164 S HN 0.771 nan 8.310 nan 0.000 0.674 165 S N 2.263 117.950 115.700 -0.022 0.000 2.669 165 S HA 0.559 5.031 4.470 0.003 0.000 0.270 165 S C -2.082 172.701 174.600 0.305 0.000 1.225 165 S CA -0.970 57.309 58.200 0.132 0.000 0.991 165 S CB 0.955 64.234 63.200 0.132 0.000 0.987 165 S HN 0.278 nan 8.310 nan 0.000 0.552 166 P HA 0.316 nan 4.420 nan 0.000 0.281 166 P C -2.886 174.044 177.300 -0.617 0.000 1.264 166 P CA -2.350 60.707 63.100 -0.071 0.000 0.824 166 P CB -0.075 31.575 31.700 -0.084 0.000 1.092 167 P HA 0.040 nan 4.420 nan 0.000 0.268 167 P C 0.093 176.944 177.300 -0.748 0.000 1.485 167 P CA 0.423 62.573 63.100 -1.583 0.000 1.102 167 P CB -0.605 29.908 31.700 -1.979 0.000 1.501 168 T N -1.124 113.111 114.554 -0.531 0.000 2.927 168 T HA 0.196 4.548 4.350 0.003 0.000 0.281 168 T C 1.102 175.534 174.700 -0.447 0.000 0.998 168 T CA -0.728 61.129 62.100 -0.405 0.000 1.019 168 T CB 0.690 69.397 68.868 -0.269 0.000 1.061 168 T HN -0.034 nan 8.240 nan 0.000 0.518 169 V N 2.962 122.507 119.914 -0.616 0.000 3.494 169 V HA -0.116 4.005 4.120 0.003 0.000 0.272 169 V C 2.158 177.938 176.094 -0.524 0.000 1.233 169 V CA 1.213 63.130 62.300 -0.637 0.000 1.205 169 V CB -2.846 28.476 31.823 -0.835 0.000 0.958 169 V HN 1.065 nan 8.190 nan 0.000 0.495 170 N N -0.433 118.263 118.700 -0.007 0.000 2.575 170 N HA -0.238 4.503 4.740 0.003 0.000 0.218 170 N C 0.527 176.028 175.510 -0.015 0.000 1.033 170 N CA 0.836 53.886 53.050 0.000 0.000 0.972 170 N CB -0.329 38.165 38.487 0.012 0.000 1.012 170 N HN 0.506 nan 8.380 nan 0.000 0.501 171 S N 0.373 116.024 115.700 -0.082 0.000 2.523 171 S HA 0.152 4.623 4.470 0.003 0.000 0.275 171 S C -0.031 174.538 174.600 -0.051 0.000 1.281 171 S CA -0.827 57.336 58.200 -0.061 0.000 1.050 171 S CB 1.485 64.579 63.200 -0.178 0.000 0.937 171 S HN 0.282 nan 8.310 nan 0.000 0.492 172 R N 3.142 123.617 120.500 -0.041 0.000 2.295 172 R HA 0.391 4.733 4.340 0.003 0.000 0.324 172 R C -1.212 175.026 176.300 -0.103 0.000 0.968 172 R CA -0.449 55.606 56.100 -0.076 0.000 0.837 172 R CB 0.655 30.901 30.300 -0.090 0.000 1.133 172 R HN 0.454 nan 8.270 nan 0.000 0.450 173 V N 5.320 125.167 119.914 -0.111 0.000 2.508 173 V HA 0.040 4.161 4.120 0.003 0.000 0.281 173 V C 0.997 176.963 176.094 -0.214 0.000 1.041 173 V CA 0.049 62.263 62.300 -0.143 0.000 1.016 173 V CB 1.440 33.184 31.823 -0.132 0.000 0.984 173 V HN 0.834 nan 8.190 nan 0.000 0.478 174 E N 2.646 122.700 120.200 -0.243 0.000 2.216 174 E HA 0.118 4.470 4.350 0.003 0.000 0.192 174 E C 0.411 176.594 176.600 -0.694 0.000 0.973 174 E CA 0.863 57.060 56.400 -0.339 0.000 0.851 174 E CB 0.487 30.087 29.700 -0.165 0.000 0.804 174 E HN 0.930 nan 8.360 nan 0.000 0.477 175 c N -1.070 117.201 118.600 -0.547 0.000 3.176 175 c HA 0.470 5.041 4.570 0.003 0.000 0.343 175 c C -1.061 172.868 174.090 -0.269 0.000 1.332 175 c CA -1.391 54.557 56.329 -0.635 0.000 1.200 175 c CB 0.436 42.434 42.510 -0.852 0.000 1.440 175 c HN 0.007 nan 8.230 nan 0.000 0.458 176 I N 2.393 122.871 120.570 -0.154 0.000 2.353 176 I HA 0.802 4.974 4.170 0.003 0.000 0.293 176 I C 0.832 176.881 176.117 -0.114 0.000 0.992 176 I CA 1.076 62.325 61.300 -0.085 0.000 1.268 176 I CB 0.519 38.500 38.000 -0.031 0.000 1.387 176 I HN 1.491 nan 8.210 nan 0.000 0.478 177 G N 6.334 115.059 108.800 -0.126 0.000 2.336 177 G HA2 0.131 4.093 3.960 0.003 0.000 0.300 177 G HA3 0.131 4.093 3.960 0.003 0.000 0.300 177 G C -0.872 173.967 174.900 -0.100 0.000 1.375 177 G CA -0.663 44.278 45.100 -0.267 0.000 0.885 177 G HN 0.637 nan 8.290 nan 0.000 0.599 178 W N -0.099 121.206 121.300 0.009 0.000 2.846 178 W HA 0.616 5.278 4.660 0.003 0.000 0.391 178 W C 0.097 176.639 176.519 0.038 0.000 1.011 178 W CA 0.079 57.435 57.345 0.017 0.000 1.832 178 W CB 0.383 29.843 29.460 0.001 0.000 1.151 178 W HN 0.859 nan 8.180 nan 0.000 0.582 179 S N 1.626 117.443 115.700 0.195 0.000 2.543 179 S HA 0.575 5.046 4.470 0.003 0.000 0.273 179 S C -0.663 173.964 174.600 0.045 0.000 1.152 179 S CA 0.035 58.355 58.200 0.200 0.000 0.910 179 S CB 1.525 64.905 63.200 0.299 0.000 1.105 179 S HN 0.259 nan 8.310 nan 0.000 0.465 180 S N 2.241 117.978 115.700 0.061 0.000 2.672 180 S HA 0.884 5.356 4.470 0.003 0.000 0.271 180 S C -0.763 173.800 174.600 -0.062 0.000 1.171 180 S CA -0.345 57.869 58.200 0.024 0.000 0.817 180 S CB 1.515 64.779 63.200 0.107 0.000 1.150 180 S HN 1.070 nan 8.310 nan 0.000 0.478 181 T N -0.272 114.247 114.554 -0.059 0.000 2.786 181 T HA 0.737 5.089 4.350 0.003 0.000 0.316 181 T C -1.866 172.818 174.700 -0.027 0.000 1.503 181 T CA 0.031 62.031 62.100 -0.167 0.000 1.019 181 T CB 1.378 70.108 68.868 -0.229 0.000 1.415 181 T HN 1.496 nan 8.240 nan 0.000 0.496 182 S N 0.302 115.978 115.700 -0.040 0.000 2.556 182 S HA 0.715 5.187 4.470 0.003 0.000 0.280 182 S C -1.494 173.100 174.600 -0.010 0.000 1.141 182 S CA -0.234 57.965 58.200 -0.001 0.000 0.883 182 S CB 0.220 63.413 63.200 -0.012 0.000 1.103 182 S HN 1.528 nan 8.310 nan 0.000 0.453 183 c N 2.793 121.424 118.600 0.053 0.000 3.284 183 c HA 0.675 5.247 4.570 0.003 0.000 0.338 183 c C -1.123 173.094 174.090 0.211 0.000 1.237 183 c CA -0.873 55.536 56.329 0.133 0.000 1.276 183 c CB 0.878 43.473 42.510 0.141 0.000 1.601 183 c HN 0.998 nan 8.230 nan 0.000 0.494 184 H N 1.716 120.908 119.070 0.202 0.000 2.467 184 H HA 0.351 4.909 4.556 0.002 0.000 0.326 184 H C 0.014 175.584 175.328 0.404 0.000 1.094 184 H CA 0.621 56.786 56.048 0.196 0.000 1.253 184 H CB 1.965 31.707 29.762 -0.034 0.000 1.439 184 H HN 0.959 nan 8.280 nan 0.000 0.479 185 D N 2.130 122.800 120.400 0.451 0.000 2.349 185 D HA 0.118 4.759 4.640 0.003 0.000 0.214 185 D C 1.432 178.193 176.300 0.769 0.000 1.063 185 D CA 0.657 54.996 54.000 0.566 0.000 0.847 185 D CB 0.556 41.635 40.800 0.466 0.000 0.933 185 D HN 0.844 nan 8.370 nan 0.000 0.513 186 G N 0.334 109.704 108.800 0.951 0.000 2.391 186 G HA2 -0.286 3.676 3.960 0.003 0.000 0.204 186 G HA3 -0.286 3.676 3.960 0.003 0.000 0.204 186 G C 1.216 176.413 174.900 0.495 0.000 1.012 186 G CA 0.169 45.747 45.100 0.796 0.000 0.651 186 G HN 0.370 nan 8.290 nan 0.000 0.494 187 K N -0.583 120.016 120.400 0.332 0.000 2.172 187 K HA 0.418 4.739 4.320 0.003 0.000 0.203 187 K C 0.932 177.505 176.600 -0.045 0.000 1.040 187 K CA 1.335 57.683 56.287 0.102 0.000 0.974 187 K CB 0.520 32.995 32.500 -0.042 0.000 0.857 187 K HN 0.304 nan 8.250 nan 0.000 0.464 188 T N -0.690 113.631 114.554 -0.388 0.000 2.739 188 T HA 0.297 4.649 4.350 0.003 0.000 0.303 188 T C -1.832 172.285 174.700 -0.971 0.000 1.389 188 T CA -0.824 60.821 62.100 -0.759 0.000 1.001 188 T CB 1.569 70.092 68.868 -0.575 0.000 1.436 188 T HN 0.089 nan 8.240 nan 0.000 0.500 189 R N 1.769 121.869 120.500 -0.665 0.000 2.428 189 R HA 0.691 5.032 4.340 0.003 0.000 0.294 189 R C -0.517 175.724 176.300 -0.098 0.000 1.000 189 R CA -0.620 55.308 56.100 -0.288 0.000 0.960 189 R CB 1.060 31.317 30.300 -0.071 0.000 1.076 189 R HN 0.698 nan 8.270 nan 0.000 0.475 190 M N 3.123 122.780 119.600 0.095 0.000 2.227 190 M HA 0.344 4.826 4.480 0.003 0.000 0.335 190 M C -1.479 174.881 176.300 0.099 0.000 1.053 190 M CA -0.190 55.223 55.300 0.188 0.000 0.973 190 M CB 1.857 34.588 32.600 0.219 0.000 1.623 190 M HN 0.588 nan 8.290 nan 0.000 0.434 191 S N 5.567 121.336 115.700 0.115 0.000 2.513 191 S HA 0.724 5.195 4.470 0.003 0.000 0.299 191 S C -0.869 173.779 174.600 0.080 0.000 1.087 191 S CA -0.681 57.559 58.200 0.067 0.000 1.012 191 S CB 1.593 64.802 63.200 0.014 0.000 1.044 191 S HN 0.714 nan 8.310 nan 0.000 0.485 192 I N 1.694 122.282 120.570 0.030 0.000 2.498 192 I HA 0.473 4.644 4.170 0.003 0.000 0.290 192 I C -0.983 175.149 176.117 0.025 0.000 1.032 192 I CA -0.440 60.889 61.300 0.048 0.000 1.073 192 I CB 1.716 39.716 38.000 0.001 0.000 1.251 192 I HN 0.502 nan 8.210 nan 0.000 0.426 193 c N 6.639 125.258 118.600 0.032 0.000 2.547 193 c HA 0.628 5.199 4.570 0.003 0.000 0.313 193 c C -0.101 173.915 174.090 -0.123 0.000 1.191 193 c CA -0.582 55.712 56.329 -0.058 0.000 1.474 193 c CB 1.430 43.888 42.510 -0.088 0.000 2.081 193 c HN 0.549 nan 8.230 nan 0.000 0.476 194 I N 3.214 123.607 120.570 -0.294 0.000 2.441 194 I HA 0.614 4.786 4.170 0.003 0.000 0.295 194 I C 0.281 175.782 176.117 -1.026 0.000 0.994 194 I CA 0.388 61.386 61.300 -0.504 0.000 1.144 194 I CB 1.799 39.516 38.000 -0.472 0.000 1.314 194 I HN 0.816 nan 8.210 nan 0.000 0.445 195 S N 3.724 118.918 115.700 -0.844 0.000 2.685 195 S HA 1.017 5.488 4.470 0.003 0.000 0.282 195 S C -0.458 173.963 174.600 -0.299 0.000 1.159 195 S CA -0.269 57.397 58.200 -0.890 0.000 0.833 195 S CB 2.290 65.240 63.200 -0.416 0.000 1.151 195 S HN 1.321 nan 8.310 nan 0.000 0.485 196 G N 0.399 109.288 108.800 0.149 0.000 2.357 196 G HA2 0.272 4.233 3.960 0.003 0.000 0.643 196 G HA3 0.272 4.233 3.960 0.003 0.000 0.643 196 G C -3.524 171.609 174.900 0.388 0.000 1.358 196 G CA -0.393 44.844 45.100 0.228 0.000 0.986 196 G HN 0.760 nan 8.290 nan 0.000 0.620 197 P HA 0.232 nan 4.420 nan 0.000 0.274 197 P C 0.551 177.901 177.300 0.083 0.000 1.246 197 P CA -0.360 62.793 63.100 0.089 0.000 0.795 197 P CB 0.705 32.427 31.700 0.037 0.000 1.006 198 N N 1.324 120.013 118.700 -0.019 0.000 2.091 198 N HA -0.197 4.544 4.740 0.003 0.000 0.193 198 N C 1.166 176.668 175.510 -0.013 0.000 1.021 198 N CA 1.770 54.792 53.050 -0.047 0.000 0.862 198 N CB -0.957 37.472 38.487 -0.096 0.000 1.018 198 N HN 0.585 nan 8.380 nan 0.000 0.429 199 N N -0.807 117.887 118.700 -0.010 0.000 2.268 199 N HA 0.038 4.780 4.740 0.003 0.000 0.204 199 N C -0.290 175.218 175.510 -0.004 0.000 1.124 199 N CA 0.158 53.200 53.050 -0.013 0.000 0.838 199 N CB 0.083 38.560 38.487 -0.016 0.000 0.994 199 N HN -0.034 nan 8.380 nan 0.000 0.489 200 N N -0.277 118.433 118.700 0.018 0.000 2.527 200 N HA 0.263 5.005 4.740 0.003 0.000 0.279 200 N C -1.073 174.453 175.510 0.027 0.000 1.571 200 N CA -0.162 52.896 53.050 0.013 0.000 0.858 200 N CB 0.953 39.449 38.487 0.015 0.000 1.422 200 N HN 0.354 nan 8.380 nan 0.000 0.491 201 A N 0.513 123.361 122.820 0.047 0.000 2.346 201 A HA 0.675 4.996 4.320 0.003 0.000 0.252 201 A C 0.375 177.922 177.584 -0.062 0.000 1.089 201 A CA 0.041 52.105 52.037 0.046 0.000 0.797 201 A CB 0.293 19.393 19.000 0.167 0.000 1.047 201 A HN 0.347 nan 8.150 nan 0.000 0.494 202 S N -0.775 114.855 115.700 -0.117 0.000 2.543 202 S HA 0.702 5.173 4.470 0.003 0.000 0.271 202 S C -0.618 173.891 174.600 -0.150 0.000 1.148 202 S CA -0.106 58.022 58.200 -0.119 0.000 0.914 202 S CB 1.267 64.422 63.200 -0.075 0.000 1.096 202 S HN 1.945 nan 8.310 nan 0.000 0.471 203 A N 1.665 124.409 122.820 -0.127 0.000 2.301 203 A HA 0.798 5.119 4.320 0.003 0.000 0.312 203 A C -0.049 177.512 177.584 -0.038 0.000 1.182 203 A CA -0.722 51.268 52.037 -0.077 0.000 0.826 203 A CB 0.900 19.874 19.000 -0.044 0.000 1.134 203 A HN 1.915 nan 8.150 nan 0.000 0.501 204 V N 3.839 123.765 119.914 0.021 0.000 2.444 204 V HA 0.654 4.775 4.120 0.003 0.000 0.294 204 V C -1.079 175.094 176.094 0.132 0.000 1.022 204 V CA -0.657 61.668 62.300 0.042 0.000 0.850 204 V CB 0.915 32.755 31.823 0.029 0.000 0.992 204 V HN 0.632 nan 8.190 nan 0.000 0.426 205 I N 7.744 128.320 120.570 0.010 0.000 2.325 205 I HA 0.441 4.613 4.170 0.003 0.000 0.291 205 I C -0.439 175.694 176.117 0.025 0.000 1.019 205 I CA 0.283 61.575 61.300 -0.013 0.000 1.302 205 I CB 0.883 38.743 38.000 -0.234 0.000 1.401 205 I HN 0.629 nan 8.210 nan 0.000 0.485 206 W N 6.977 128.253 121.300 -0.040 0.000 2.551 206 W HA 0.531 5.192 4.660 0.002 0.000 0.330 206 W C -0.724 175.849 176.519 0.091 0.000 1.063 206 W CA -0.534 56.822 57.345 0.017 0.000 1.222 206 W CB 0.943 30.404 29.460 0.001 0.000 1.349 206 W HN 0.282 nan 8.180 nan 0.000 0.536 207 Y N 3.337 123.724 120.300 0.145 0.000 2.433 207 Y HA 0.238 4.789 4.550 0.002 0.000 0.337 207 Y C 0.370 176.322 175.900 0.086 0.000 1.026 207 Y CA -1.491 56.660 58.100 0.085 0.000 1.037 207 Y CB 1.291 39.778 38.460 0.045 0.000 1.245 207 Y HN 0.591 nan 8.280 nan 0.000 0.443 208 N N 3.940 122.408 118.700 -0.386 0.000 2.735 208 N HA -0.252 4.489 4.740 0.003 0.000 0.248 208 N C -0.236 175.264 175.510 -0.016 0.000 1.083 208 N CA 1.577 54.476 53.050 -0.250 0.000 0.703 208 N CB -0.673 37.679 38.487 -0.225 0.000 1.005 208 N HN 0.908 nan 8.380 nan 0.000 0.550 209 R N -2.596 117.958 120.500 0.090 0.000 3.770 209 R HA -0.245 4.097 4.340 0.003 0.000 0.305 209 R C -0.565 175.981 176.300 0.410 0.000 1.184 209 R CA 1.469 57.714 56.100 0.242 0.000 0.823 209 R CB -1.550 28.816 30.300 0.111 0.000 1.285 209 R HN 0.511 nan 8.270 nan 0.000 0.499 210 R N 0.380 121.062 120.500 0.303 0.000 2.686 210 R HA 0.370 4.711 4.340 0.003 0.000 0.283 210 R C -2.546 173.540 176.300 -0.356 0.000 0.978 210 R CA -2.071 54.030 56.100 0.002 0.000 0.897 210 R CB 2.221 32.514 30.300 -0.012 0.000 1.192 210 R HN -0.145 nan 8.270 nan 0.000 0.457 211 P HA 0.039 nan 4.420 nan 0.000 0.276 211 P C -0.092 176.952 177.300 -0.427 0.000 1.243 211 P CA 0.012 62.496 63.100 -1.027 0.000 0.768 211 P CB 1.403 32.435 31.700 -1.112 0.000 0.856 212 V N 2.632 122.380 119.914 -0.277 0.000 2.996 212 V HA 0.137 4.259 4.120 0.003 0.000 0.235 212 V C 0.928 176.971 176.094 -0.085 0.000 1.205 212 V CA 1.260 63.489 62.300 -0.118 0.000 1.225 212 V CB 0.111 31.921 31.823 -0.021 0.000 0.995 212 V HN 0.504 nan 8.190 nan 0.000 0.484 213 T N 0.667 115.176 114.554 -0.076 0.000 2.906 213 T HA 0.720 5.071 4.350 0.003 0.000 0.295 213 T C -1.282 173.395 174.700 -0.039 0.000 1.061 213 T CA -0.417 61.671 62.100 -0.019 0.000 1.000 213 T CB 2.603 71.516 68.868 0.075 0.000 1.103 213 T HN 0.216 nan 8.240 nan 0.000 0.486 214 E N 1.019 121.205 120.200 -0.022 0.000 2.293 214 E HA 0.668 5.020 4.350 0.003 0.000 0.270 214 E C -1.081 175.500 176.600 -0.031 0.000 0.879 214 E CA -0.508 55.870 56.400 -0.037 0.000 0.756 214 E CB 2.061 31.734 29.700 -0.045 0.000 1.208 214 E HN 0.464 nan 8.360 nan 0.000 0.428 215 I N 1.791 122.321 120.570 -0.066 0.000 2.466 215 I HA 0.323 4.494 4.170 0.003 0.000 0.289 215 I C -0.290 175.791 176.117 -0.061 0.000 1.026 215 I CA -0.725 60.523 61.300 -0.086 0.000 1.078 215 I CB 1.635 39.486 38.000 -0.248 0.000 1.249 215 I HN 0.400 nan 8.210 nan 0.000 0.429 216 N N 3.110 121.807 118.700 -0.006 0.000 2.515 216 N HA 0.153 4.894 4.740 0.003 0.000 0.279 216 N C -0.107 175.408 175.510 0.007 0.000 1.164 216 N CA -0.229 52.815 53.050 -0.008 0.000 0.982 216 N CB 1.402 39.897 38.487 0.014 0.000 1.170 216 N HN 0.572 nan 8.380 nan 0.000 0.474 217 T N 1.771 116.273 114.554 -0.086 0.000 2.933 217 T HA -0.066 4.286 4.350 0.003 0.000 0.306 217 T C 0.915 175.581 174.700 -0.057 0.000 1.045 217 T CA 0.394 62.363 62.100 -0.218 0.000 1.143 217 T CB -0.019 68.749 68.868 -0.167 0.000 1.003 217 T HN 0.667 nan 8.240 nan 0.000 0.540 218 W N 3.486 124.736 121.300 -0.083 0.000 3.058 218 W HA 0.616 5.277 4.660 0.002 0.000 0.306 218 W C 1.273 177.770 176.519 -0.036 0.000 1.188 218 W CA 0.051 57.352 57.345 -0.074 0.000 1.651 218 W CB -0.055 29.327 29.460 -0.129 0.000 1.051 218 W HN 0.674 nan 8.180 nan 0.000 0.592 219 A N 1.055 123.790 122.820 -0.142 0.000 2.508 219 A HA 0.338 4.660 4.320 0.003 0.000 0.250 219 A C 1.237 178.777 177.584 -0.074 0.000 1.208 219 A CA -0.297 51.713 52.037 -0.045 0.000 0.960 219 A CB -0.162 18.804 19.000 -0.058 0.000 1.099 219 A HN 0.156 nan 8.150 nan 0.000 0.542 220 R N -0.022 120.412 120.500 -0.111 0.000 3.416 220 R HA -0.194 4.147 4.340 0.003 0.000 0.263 220 R C -0.433 175.826 176.300 -0.069 0.000 1.053 220 R CA 1.296 57.352 56.100 -0.073 0.000 0.705 220 R CB -2.863 27.419 30.300 -0.030 0.000 1.124 220 R HN 0.756 nan 8.270 nan 0.000 0.444 221 N N 0.435 119.077 118.700 -0.098 0.000 2.751 221 N HA 0.224 4.965 4.740 0.003 0.000 0.238 221 N C -0.345 175.122 175.510 -0.071 0.000 1.351 221 N CA -0.497 52.510 53.050 -0.072 0.000 0.751 221 N CB 0.557 39.009 38.487 -0.059 0.000 1.342 221 N HN 0.285 nan 8.380 nan 0.000 0.540 222 I N 1.575 122.121 120.570 -0.040 0.000 7.277 222 I HA -0.301 3.870 4.170 0.003 0.000 0.126 222 I C -0.213 175.942 176.117 0.064 0.000 1.720 222 I CA 0.172 61.482 61.300 0.017 0.000 2.268 222 I CB -0.835 37.117 38.000 -0.080 0.000 3.404 222 I HN 0.506 nan 8.210 nan 0.000 0.234 223 L N 7.060 128.305 121.223 0.037 0.000 2.540 223 L HA 0.313 4.654 4.340 0.003 0.000 0.276 223 L C 0.793 177.748 176.870 0.143 0.000 1.212 223 L CA 0.759 55.527 54.840 -0.120 0.000 0.893 223 L CB 0.249 42.138 42.059 -0.284 0.000 1.138 223 L HN 0.557 nan 8.230 nan 0.000 0.491 224 R N 2.412 122.993 120.500 0.135 0.000 2.734 224 R HA 0.723 5.064 4.340 0.003 0.000 0.271 224 R C -0.947 175.448 176.300 0.159 0.000 1.021 224 R CA -0.751 55.480 56.100 0.219 0.000 0.893 224 R CB 1.413 31.846 30.300 0.222 0.000 1.244 224 R HN 0.563 nan 8.270 nan 0.000 0.464 225 T N -1.400 113.187 114.554 0.056 0.000 2.591 225 T HA 0.166 4.517 4.350 0.003 0.000 0.274 225 T C 0.597 175.227 174.700 -0.117 0.000 0.945 225 T CA -0.380 61.631 62.100 -0.148 0.000 1.087 225 T CB 1.465 70.052 68.868 -0.469 0.000 1.416 225 T HN 0.650 nan 8.240 nan 0.000 0.514 226 Q N 0.150 119.827 119.800 -0.206 0.000 2.061 226 Q HA -0.090 4.252 4.340 0.003 0.000 0.204 226 Q C -0.045 175.876 176.000 -0.133 0.000 0.984 226 Q CA 1.660 57.361 55.803 -0.170 0.000 0.846 226 Q CB -0.006 28.599 28.738 -0.222 0.000 0.902 226 Q HN 0.619 nan 8.270 nan 0.000 0.421 227 E N -0.705 119.392 120.200 -0.172 0.000 3.413 227 E HA -0.146 4.205 4.350 0.003 0.000 0.300 227 E C -0.491 175.861 176.600 -0.414 0.000 0.891 227 E CA 1.150 57.478 56.400 -0.120 0.000 1.050 227 E CB -2.035 27.756 29.700 0.150 0.000 1.534 227 E HN 0.471 nan 8.360 nan 0.000 0.436 228 S N -1.289 113.980 115.700 -0.717 0.000 2.656 228 S HA 0.513 4.984 4.470 0.003 0.000 0.273 228 S C -0.313 173.822 174.600 -0.775 0.000 1.168 228 S CA -0.533 57.146 58.200 -0.869 0.000 0.817 228 S CB 2.193 65.336 63.200 -0.096 0.000 1.146 228 S HN 0.212 nan 8.310 nan 0.000 0.475 229 E N 0.031 120.007 120.200 -0.373 0.000 2.398 229 E HA 0.439 4.791 4.350 0.003 0.000 0.263 229 E C 0.401 176.952 176.600 -0.081 0.000 1.046 229 E CA -0.860 55.450 56.400 -0.150 0.000 0.908 229 E CB 0.149 29.874 29.700 0.042 0.000 0.963 229 E HN 0.822 nan 8.360 nan 0.000 0.431 230 c N 1.390 119.960 118.600 -0.050 0.000 2.365 230 c HA 0.786 5.357 4.570 0.003 0.000 0.374 230 c C 0.114 174.234 174.090 0.050 0.000 1.318 230 c CA -0.932 55.387 56.329 -0.016 0.000 2.239 230 c CB 0.087 42.593 42.510 -0.006 0.000 2.144 230 c HN 0.601 nan 8.230 nan 0.000 0.581 231 V N -0.494 119.454 119.914 0.058 0.000 2.789 231 V HA 0.566 4.688 4.120 0.003 0.000 0.311 231 V C -0.275 175.888 176.094 0.114 0.000 1.073 231 V CA -0.252 62.098 62.300 0.084 0.000 0.921 231 V CB 1.235 33.083 31.823 0.042 0.000 1.009 231 V HN 1.186 nan 8.190 nan 0.000 0.426 232 c N 2.700 121.392 118.600 0.153 0.000 2.562 232 c HA 0.748 5.319 4.570 0.003 0.000 0.332 232 c C -0.338 173.876 174.090 0.205 0.000 1.201 232 c CA -0.493 55.942 56.329 0.176 0.000 1.803 232 c CB 1.114 43.752 42.510 0.215 0.000 2.328 232 c HN 1.037 nan 8.230 nan 0.000 0.500 233 H N 2.209 121.317 119.070 0.063 0.000 3.096 233 H HA 0.185 4.743 4.556 0.003 0.000 0.335 233 H C -0.153 175.186 175.328 0.018 0.000 0.990 233 H CA 0.008 56.092 56.048 0.059 0.000 1.393 233 H CB 0.770 30.567 29.762 0.058 0.000 1.742 233 H HN 0.874 nan 8.280 nan 0.000 0.501 234 N N 3.396 121.921 118.700 -0.293 0.000 2.727 234 N HA -0.217 4.524 4.740 0.003 0.000 0.249 234 N C 1.067 176.281 175.510 -0.493 0.000 1.048 234 N CA 2.280 55.184 53.050 -0.242 0.000 0.714 234 N CB -1.236 37.087 38.487 -0.273 0.000 0.959 234 N HN 1.165 nan 8.380 nan 0.000 0.544 235 G N -3.026 105.322 108.800 -0.754 0.000 2.268 235 G HA2 -0.289 3.672 3.960 0.003 0.000 0.240 235 G HA3 -0.289 3.672 3.960 0.003 0.000 0.240 235 G C 0.024 174.670 174.900 -0.424 0.000 1.010 235 G CA 0.197 44.529 45.100 -1.281 0.000 0.618 235 G HN 0.850 nan 8.290 nan 0.000 0.516 236 V N 1.476 121.289 119.914 -0.168 0.000 2.432 236 V HA 0.464 4.585 4.120 0.003 0.000 0.271 236 V C 0.529 176.695 176.094 0.119 0.000 1.046 236 V CA -0.147 62.171 62.300 0.031 0.000 0.945 236 V CB 1.226 33.110 31.823 0.102 0.000 0.992 236 V HN 0.496 nan 8.190 nan 0.000 0.471 237 c N 7.537 126.239 118.600 0.169 0.000 2.409 237 c HA 0.439 5.011 4.570 0.003 0.000 0.297 237 c C -2.284 171.935 174.090 0.215 0.000 1.083 237 c CA -1.511 54.930 56.329 0.187 0.000 1.515 237 c CB 0.132 42.758 42.510 0.192 0.000 1.869 237 c HN 0.617 nan 8.230 nan 0.000 0.413 238 P HA 0.442 nan 4.420 nan 0.000 0.274 238 P C -0.653 176.644 177.300 -0.006 0.000 1.231 238 P CA 0.029 63.071 63.100 -0.096 0.000 0.790 238 P CB 0.825 32.361 31.700 -0.274 0.000 0.951 239 V N 2.252 122.171 119.914 0.008 0.000 2.808 239 V HA 0.273 4.395 4.120 0.003 0.000 0.308 239 V C -0.318 175.728 176.094 -0.080 0.000 1.099 239 V CA -0.738 61.548 62.300 -0.023 0.000 0.920 239 V CB 2.482 34.358 31.823 0.088 0.000 1.014 239 V HN 0.174 nan 8.190 nan 0.000 0.425 240 V N 4.527 124.321 119.914 -0.200 0.000 2.427 240 V HA 0.610 4.731 4.120 0.003 0.000 0.286 240 V C -0.675 175.304 176.094 -0.192 0.000 1.034 240 V CA -0.285 61.956 62.300 -0.099 0.000 0.893 240 V CB 1.264 33.026 31.823 -0.102 0.000 0.982 240 V HN 0.662 nan 8.190 nan 0.000 0.452 241 F N 1.329 121.369 119.950 0.151 0.000 2.593 241 F HA 0.743 5.272 4.527 0.002 0.000 0.320 241 F C 0.419 176.340 175.800 0.203 0.000 1.060 241 F CA -0.553 57.561 58.000 0.190 0.000 0.940 241 F CB 2.523 41.747 39.000 0.374 0.000 1.268 241 F HN 0.326 nan 8.300 nan 0.000 0.475 242 T N 0.728 115.467 114.554 0.309 0.000 2.912 242 T HA 0.411 4.763 4.350 0.003 0.000 0.299 242 T C -1.960 172.754 174.700 0.022 0.000 1.052 242 T CA -0.681 61.526 62.100 0.179 0.000 0.996 242 T CB 1.996 70.889 68.868 0.041 0.000 1.070 242 T HN 0.467 nan 8.240 nan 0.000 0.465 243 D N 0.419 120.786 120.400 -0.055 0.000 2.964 243 D HA 0.649 5.290 4.640 0.003 0.000 0.234 243 D C 0.075 176.305 176.300 -0.117 0.000 1.223 243 D CA 0.480 54.289 54.000 -0.319 0.000 0.889 243 D CB 1.841 41.995 40.800 -1.078 0.000 1.609 243 D HN 0.966 nan 8.370 nan 0.000 0.523 244 G N 1.316 110.063 108.800 -0.088 0.000 2.331 244 G HA2 0.111 4.073 3.960 0.003 0.000 0.479 244 G HA3 0.111 4.073 3.960 0.003 0.000 0.479 244 G C -0.562 174.342 174.900 0.006 0.000 1.262 244 G CA -0.192 44.892 45.100 -0.027 0.000 1.029 244 G HN 0.605 nan 8.290 nan 0.000 0.487 245 S N -0.353 115.352 115.700 0.009 0.000 2.563 245 S HA 0.465 4.937 4.470 0.003 0.000 0.284 245 S C 1.521 176.195 174.600 0.124 0.000 1.331 245 S CA 1.055 59.261 58.200 0.010 0.000 1.047 245 S CB 0.836 63.990 63.200 -0.077 0.000 0.859 245 S HN 2.170 nan 8.310 nan 0.000 0.514 246 A N 2.797 125.656 122.820 0.066 0.000 2.348 246 A HA 0.275 4.597 4.320 0.003 0.000 0.224 246 A C 1.260 178.778 177.584 -0.110 0.000 1.227 246 A CA 0.557 52.656 52.037 0.103 0.000 0.885 246 A CB -0.093 18.963 19.000 0.093 0.000 0.933 246 A HN 1.008 nan 8.150 nan 0.000 0.506 247 T N -3.988 110.468 114.554 -0.163 0.000 3.442 247 T HA 0.553 4.905 4.350 0.003 0.000 0.295 247 T C 0.276 174.647 174.700 -0.548 0.000 1.007 247 T CA 0.301 62.282 62.100 -0.198 0.000 0.962 247 T CB 0.176 69.002 68.868 -0.070 0.000 1.187 247 T HN 0.941 nan 8.240 nan 0.000 0.490 248 G N 1.532 109.837 108.800 -0.824 0.000 2.495 248 G HA2 0.631 4.593 3.960 0.003 0.000 0.294 248 G HA3 0.631 4.593 3.960 0.003 0.000 0.294 248 G C -3.349 171.002 174.900 -0.915 0.000 1.397 248 G CA -1.180 43.108 45.100 -1.353 0.000 0.790 248 G HN 0.009 nan 8.290 nan 0.000 0.486 249 P HA 0.429 nan 4.420 nan 0.000 0.267 249 P C -0.184 177.109 177.300 -0.013 0.000 1.200 249 P CA 0.391 63.382 63.100 -0.182 0.000 0.772 249 P CB 1.549 33.189 31.700 -0.100 0.000 0.855 250 A N 2.307 125.190 122.820 0.104 0.000 2.524 250 A HA 0.525 4.846 4.320 0.003 0.000 0.286 250 A C -0.855 176.791 177.584 0.104 0.000 1.203 250 A CA -0.667 51.414 52.037 0.074 0.000 0.736 250 A CB 1.134 20.159 19.000 0.041 0.000 1.322 250 A HN 0.498 nan 8.150 nan 0.000 0.424 251 E N 1.025 121.320 120.200 0.158 0.000 2.070 251 E HA 0.391 4.743 4.350 0.003 0.000 0.261 251 E C -1.070 175.756 176.600 0.377 0.000 0.926 251 E CA -0.232 56.335 56.400 0.280 0.000 0.760 251 E CB 1.243 31.197 29.700 0.423 0.000 1.133 251 E HN 0.484 nan 8.360 nan 0.000 0.420 252 T N 3.050 117.746 114.554 0.235 0.000 2.837 252 T HA 0.429 4.780 4.350 0.003 0.000 0.285 252 T C 0.052 174.872 174.700 0.200 0.000 0.984 252 T CA -0.518 61.718 62.100 0.226 0.000 1.049 252 T CB 0.912 69.840 68.868 0.101 0.000 0.947 252 T HN 0.254 nan 8.240 nan 0.000 0.472 253 R N 1.821 122.466 120.500 0.241 0.000 2.744 253 R HA 0.576 4.917 4.340 0.003 0.000 0.279 253 R C -1.014 175.380 176.300 0.156 0.000 0.977 253 R CA -1.005 55.157 56.100 0.103 0.000 0.906 253 R CB 1.728 31.876 30.300 -0.255 0.000 1.197 253 R HN 0.421 nan 8.270 nan 0.000 0.463 254 I N 2.879 123.448 120.570 -0.002 0.000 2.355 254 I HA 0.282 4.454 4.170 0.003 0.000 0.288 254 I C -0.725 175.264 176.117 -0.213 0.000 0.999 254 I CA -0.692 60.523 61.300 -0.141 0.000 1.163 254 I CB 0.680 38.448 38.000 -0.386 0.000 1.316 254 I HN 0.497 nan 8.210 nan 0.000 0.454 255 Y N 5.558 125.746 120.300 -0.187 0.000 2.342 255 Y HA 0.398 4.949 4.550 0.002 0.000 0.334 255 Y C -0.471 175.075 175.900 -0.590 0.000 1.067 255 Y CA -0.254 57.648 58.100 -0.330 0.000 1.128 255 Y CB 1.486 39.691 38.460 -0.426 0.000 1.200 255 Y HN 0.324 nan 8.280 nan 0.000 0.464 256 Y N 3.926 124.090 120.300 -0.226 0.000 2.356 256 Y HA 0.421 4.972 4.550 0.002 0.000 0.334 256 Y C -0.968 174.834 175.900 -0.164 0.000 0.958 256 Y CA -0.953 57.081 58.100 -0.110 0.000 1.196 256 Y CB 0.386 38.805 38.460 -0.069 0.000 1.137 256 Y HN 0.390 nan 8.280 nan 0.000 0.485 257 F N 2.143 122.210 119.950 0.195 0.000 2.470 257 F HA 0.630 5.158 4.527 0.002 0.000 0.329 257 F C -0.035 175.780 175.800 0.025 0.000 1.072 257 F CA -1.184 56.886 58.000 0.117 0.000 0.989 257 F CB 1.842 40.901 39.000 0.099 0.000 1.193 257 F HN 0.178 nan 8.300 nan 0.000 0.481 258 K N 1.248 121.743 120.400 0.158 0.000 2.615 258 K HA 0.301 4.622 4.320 0.003 0.000 0.249 258 K C -0.846 175.646 176.600 -0.180 0.000 0.977 258 K CA -0.359 55.899 56.287 -0.048 0.000 0.833 258 K CB 0.850 33.310 32.500 -0.067 0.000 1.208 258 K HN 0.724 nan 8.250 nan 0.000 0.443 259 E N 2.706 122.609 120.200 -0.494 0.000 2.476 259 E HA -0.258 4.094 4.350 0.003 0.000 0.251 259 E C 0.505 176.619 176.600 -0.811 0.000 1.130 259 E CA 0.800 56.516 56.400 -1.141 0.000 0.736 259 E CB -1.444 27.991 29.700 -0.442 0.000 1.298 259 E HN 1.155 nan 8.360 nan 0.000 0.400 260 G N -0.228 108.278 108.800 -0.489 0.000 2.189 260 G HA2 -0.390 3.572 3.960 0.003 0.000 0.267 260 G HA3 -0.390 3.572 3.960 0.003 0.000 0.267 260 G C 0.181 175.108 174.900 0.046 0.000 0.975 260 G CA 1.055 46.068 45.100 -0.144 0.000 0.644 260 G HN 0.290 nan 8.290 nan 0.000 0.537 261 K N -0.151 120.303 120.400 0.089 0.000 2.156 261 K HA 0.646 4.968 4.320 0.003 0.000 0.254 261 K C 0.331 177.101 176.600 0.284 0.000 0.950 261 K CA -1.032 55.356 56.287 0.167 0.000 0.849 261 K CB 1.792 34.335 32.500 0.071 0.000 1.100 261 K HN 0.169 nan 8.250 nan 0.000 0.434 262 I N 3.830 124.553 120.570 0.255 0.000 2.436 262 I HA -0.063 4.109 4.170 0.003 0.000 0.289 262 I C 1.245 177.411 176.117 0.082 0.000 1.083 262 I CA 0.071 61.461 61.300 0.149 0.000 1.372 262 I CB 0.274 38.382 38.000 0.181 0.000 1.408 262 I HN 0.509 nan 8.210 nan 0.000 0.516 263 L N 5.861 127.114 121.223 0.050 0.000 2.202 263 L HA 0.158 4.499 4.340 0.003 0.000 0.205 263 L C 0.878 177.738 176.870 -0.016 0.000 1.083 263 L CA 0.806 55.658 54.840 0.022 0.000 0.790 263 L CB -0.077 41.995 42.059 0.021 0.000 0.942 263 L HN 0.617 nan 8.230 nan 0.000 0.452 264 K N -0.450 119.949 120.400 -0.001 0.000 2.736 264 K HA 0.184 4.505 4.320 0.003 0.000 0.290 264 K C -2.287 174.316 176.600 0.005 0.000 1.033 264 K CA -0.774 55.476 56.287 -0.062 0.000 0.852 264 K CB 1.525 33.938 32.500 -0.146 0.000 1.494 264 K HN 0.080 nan 8.250 nan 0.000 0.378 265 W N 1.943 123.061 121.300 -0.304 0.000 3.107 265 W HA 0.630 5.291 4.660 0.002 0.000 0.331 265 W C -1.513 174.824 176.519 -0.304 0.000 1.204 265 W CA -0.636 56.380 57.345 -0.548 0.000 1.184 265 W CB 1.179 29.774 29.460 -1.442 0.000 1.421 265 W HN 0.606 nan 8.180 nan 0.000 0.544 266 E N 2.759 123.020 120.200 0.102 0.000 2.312 266 E HA 0.432 4.784 4.350 0.003 0.000 0.267 266 E C -2.445 174.332 176.600 0.294 0.000 0.894 266 E CA -2.089 54.336 56.400 0.042 0.000 0.773 266 E CB 3.320 33.136 29.700 0.193 0.000 1.241 266 E HN 0.039 nan 8.360 nan 0.000 0.432 267 P HA 0.042 nan 4.420 nan 0.000 0.274 267 P C -0.448 176.995 177.300 0.239 0.000 1.231 267 P CA -0.562 62.687 63.100 0.249 0.000 0.790 267 P CB 0.716 32.532 31.700 0.193 0.000 0.951 268 L N 2.100 123.442 121.223 0.198 0.000 2.514 268 L HA 0.349 4.690 4.340 0.003 0.000 0.280 268 L C -0.180 176.854 176.870 0.273 0.000 1.223 268 L CA 0.689 55.683 54.840 0.256 0.000 0.864 268 L CB -0.533 41.618 42.059 0.153 0.000 1.118 268 L HN 0.601 nan 8.230 nan 0.000 0.494 269 A N 2.972 125.999 122.820 0.346 0.000 2.530 269 A HA 0.968 5.289 4.320 0.003 0.000 0.288 269 A C 0.130 177.744 177.584 0.050 0.000 1.172 269 A CA -0.066 52.023 52.037 0.087 0.000 0.733 269 A CB 0.864 19.816 19.000 -0.080 0.000 1.320 269 A HN 1.905 nan 8.150 nan 0.000 0.419 270 G N -1.051 107.755 108.800 0.010 0.000 2.500 270 G HA2 0.196 4.157 3.960 0.003 0.000 0.209 270 G HA3 0.196 4.157 3.960 0.003 0.000 0.209 270 G C 0.532 175.467 174.900 0.060 0.000 1.283 270 G CA 0.692 45.802 45.100 0.018 0.000 0.960 270 G HN 2.110 nan 8.290 nan 0.000 0.528 271 T N -1.183 113.416 114.554 0.075 0.000 3.086 271 T HA 0.639 4.991 4.350 0.003 0.000 0.250 271 T C 1.246 176.062 174.700 0.194 0.000 1.074 271 T CA 1.544 63.722 62.100 0.131 0.000 0.988 271 T CB 0.235 69.192 68.868 0.148 0.000 0.988 271 T HN 2.147 nan 8.240 nan 0.000 0.530 272 A N 1.878 124.733 122.820 0.059 0.000 2.511 272 A HA 0.431 4.752 4.320 0.003 0.000 0.242 272 A C 1.223 178.900 177.584 0.155 0.000 1.069 272 A CA -0.468 51.519 52.037 -0.084 0.000 0.763 272 A CB 0.398 19.259 19.000 -0.232 0.000 1.001 272 A HN 0.165 nan 8.150 nan 0.000 0.498 273 K N 0.461 121.047 120.400 0.310 0.000 2.361 273 K HA 0.108 4.429 4.320 0.003 0.000 0.194 273 K C -0.104 176.786 176.600 0.484 0.000 1.032 273 K CA 0.771 57.275 56.287 0.361 0.000 1.048 273 K CB 0.020 32.697 32.500 0.295 0.000 0.842 273 K HN 0.880 nan 8.250 nan 0.000 0.526 274 H N -0.714 118.521 119.070 0.275 0.000 3.129 274 H HA 0.356 4.914 4.556 0.003 0.000 0.342 274 H C -1.592 173.823 175.328 0.145 0.000 1.092 274 H CA -0.511 55.696 56.048 0.264 0.000 1.310 274 H CB 1.023 31.028 29.762 0.405 0.000 1.932 274 H HN -0.214 nan 8.280 nan 0.000 0.507 275 I N 3.875 124.330 120.570 -0.192 0.000 2.465 275 I HA 0.403 4.574 4.170 0.003 0.000 0.291 275 I C -0.603 175.453 176.117 -0.101 0.000 1.014 275 I CA -0.658 60.590 61.300 -0.086 0.000 1.093 275 I CB 1.707 39.668 38.000 -0.065 0.000 1.267 275 I HN 0.641 nan 8.210 nan 0.000 0.431 276 E N 4.278 124.484 120.200 0.010 0.000 2.343 276 E HA 0.261 4.613 4.350 0.003 0.000 0.278 276 E C -0.915 175.685 176.600 -0.001 0.000 0.910 276 E CA -0.690 55.731 56.400 0.035 0.000 0.757 276 E CB 2.065 31.838 29.700 0.122 0.000 1.218 276 E HN 0.498 nan 8.360 nan 0.000 0.435 277 E N 0.260 120.452 120.200 -0.014 0.000 2.202 277 E HA -0.213 4.138 4.350 0.003 0.000 0.169 277 E C -0.616 175.943 176.600 -0.069 0.000 1.536 277 E CA 0.278 56.648 56.400 -0.050 0.000 0.664 277 E CB -1.451 28.198 29.700 -0.086 0.000 1.064 277 E HN 0.345 nan 8.360 nan 0.000 0.327 278 c N 1.955 120.511 118.600 -0.074 0.000 2.648 278 c HA 0.181 4.752 4.570 0.003 0.000 0.419 278 c C 1.151 175.205 174.090 -0.061 0.000 1.352 278 c CA -0.254 56.034 56.329 -0.069 0.000 1.816 278 c CB 0.437 42.896 42.510 -0.084 0.000 2.598 278 c HN 0.465 nan 8.230 nan 0.000 0.598 279 S N 2.002 117.690 115.700 -0.021 0.000 2.429 279 S HA 0.528 4.999 4.470 0.003 0.000 0.302 279 S C -0.276 174.335 174.600 0.018 0.000 1.115 279 S CA -0.438 57.774 58.200 0.020 0.000 1.095 279 S CB 0.408 63.667 63.200 0.098 0.000 0.987 279 S HN 0.868 nan 8.310 nan 0.000 0.474 280 c N 3.200 121.807 118.600 0.012 0.000 2.848 280 c HA 0.916 5.488 4.570 0.003 0.000 0.317 280 c C -0.837 173.300 174.090 0.079 0.000 1.260 280 c CA -1.026 55.291 56.329 -0.020 0.000 1.656 280 c CB 0.594 43.062 42.510 -0.070 0.000 2.174 280 c HN 0.958 nan 8.230 nan 0.000 0.479 281 Y N -1.094 119.189 120.300 -0.028 0.000 2.638 281 Y HA 0.799 5.351 4.550 0.002 0.000 0.335 281 Y C -0.419 175.500 175.900 0.032 0.000 1.155 281 Y CA -0.876 57.233 58.100 0.015 0.000 1.046 281 Y CB 1.008 39.511 38.460 0.070 0.000 1.303 281 Y HN 0.907 nan 8.280 nan 0.000 0.460 282 G N 0.990 109.862 108.800 0.119 0.000 2.542 282 G HA2 0.659 4.620 3.960 0.003 0.000 0.311 282 G HA3 0.659 4.620 3.960 0.003 0.000 0.311 282 G C -1.927 173.130 174.900 0.261 0.000 1.298 282 G CA -1.046 44.088 45.100 0.057 0.000 0.973 282 G HN 0.935 nan 8.290 nan 0.000 0.487 283 E N -0.107 120.238 120.200 0.243 0.000 2.363 283 E HA 0.524 4.875 4.350 0.003 0.000 0.281 283 E C -0.081 176.615 176.600 0.159 0.000 0.953 283 E CA -1.163 55.437 56.400 0.334 0.000 0.778 283 E CB 1.034 30.964 29.700 0.384 0.000 1.220 283 E HN 0.525 nan 8.360 nan 0.000 0.431 284 R N 2.050 122.622 120.500 0.120 0.000 3.225 284 R HA -0.141 4.201 4.340 0.003 0.000 0.245 284 R C 0.116 176.409 176.300 -0.013 0.000 0.928 284 R CA 0.715 56.841 56.100 0.043 0.000 0.632 284 R CB -2.211 28.107 30.300 0.030 0.000 1.038 284 R HN 1.521 nan 8.270 nan 0.000 0.461 285 A N -0.499 122.274 122.820 -0.079 0.000 2.832 285 A HA -0.274 4.047 4.320 0.003 0.000 0.280 285 A C 0.263 177.710 177.584 -0.228 0.000 1.464 285 A CA 1.906 53.741 52.037 -0.338 0.000 0.804 285 A CB -0.908 17.897 19.000 -0.325 0.000 1.020 285 A HN 0.696 nan 8.150 nan 0.000 0.563 286 E N -0.876 119.256 120.200 -0.113 0.000 2.292 286 E HA 0.700 5.052 4.350 0.003 0.000 0.272 286 E C -0.943 175.600 176.600 -0.095 0.000 0.881 286 E CA -0.862 55.489 56.400 -0.081 0.000 0.754 286 E CB 1.239 30.914 29.700 -0.043 0.000 1.201 286 E HN 0.467 nan 8.360 nan 0.000 0.425 287 I N 3.080 123.586 120.570 -0.107 0.000 2.354 287 I HA 0.272 4.444 4.170 0.003 0.000 0.292 287 I C -0.467 175.507 176.117 -0.239 0.000 0.989 287 I CA -0.349 60.850 61.300 -0.168 0.000 1.188 287 I CB 2.047 39.996 38.000 -0.086 0.000 1.342 287 I HN 0.424 nan 8.210 nan 0.000 0.457 288 T N 4.973 119.237 114.554 -0.483 0.000 2.797 288 T HA 0.422 4.773 4.350 0.003 0.000 0.279 288 T C -0.778 173.699 174.700 -0.372 0.000 0.991 288 T CA -0.358 61.474 62.100 -0.446 0.000 0.979 288 T CB 0.920 69.432 68.868 -0.593 0.000 0.943 288 T HN 0.495 nan 8.240 nan 0.000 0.444 289 c N 3.066 121.559 118.600 -0.178 0.000 2.396 289 c HA 0.644 5.215 4.570 0.003 0.000 0.321 289 c C 0.509 174.563 174.090 -0.061 0.000 1.233 289 c CA -0.819 55.446 56.329 -0.107 0.000 1.440 289 c CB 0.902 43.354 42.510 -0.098 0.000 2.110 289 c HN 0.877 nan 8.230 nan 0.000 0.473 290 T N 2.772 117.313 114.554 -0.022 0.000 2.758 290 T HA 0.514 4.865 4.350 0.003 0.000 0.285 290 T C 0.159 174.846 174.700 -0.022 0.000 0.981 290 T CA -0.210 61.880 62.100 -0.017 0.000 0.965 290 T CB 0.410 69.280 68.868 0.003 0.000 0.927 290 T HN 0.828 nan 8.240 nan 0.000 0.448 291 c N 2.084 120.660 118.600 -0.040 0.000 3.156 291 c HA 0.769 5.341 4.570 0.003 0.000 0.376 291 c C 0.248 174.329 174.090 -0.016 0.000 2.688 291 c CA -1.180 55.127 56.329 -0.036 0.000 1.735 291 c CB 0.843 43.325 42.510 -0.046 0.000 2.823 291 c HN 0.884 nan 8.230 nan 0.000 0.483 292 R N 1.158 121.664 120.500 0.009 0.000 2.451 292 R HA 0.331 4.673 4.340 0.003 0.000 0.307 292 R C -1.768 174.620 176.300 0.146 0.000 0.965 292 R CA -0.049 56.083 56.100 0.054 0.000 0.865 292 R CB 0.892 31.205 30.300 0.022 0.000 1.174 292 R HN 0.824 nan 8.270 nan 0.000 0.455 293 D N 3.564 124.074 120.400 0.184 0.000 2.441 293 D HA 0.019 4.660 4.640 0.003 0.000 0.221 293 D C 0.107 176.550 176.300 0.239 0.000 1.156 293 D CA 0.031 54.208 54.000 0.295 0.000 0.896 293 D CB 0.795 41.796 40.800 0.336 0.000 1.028 293 D HN 0.675 nan 8.370 nan 0.000 0.509 294 N N 3.416 122.283 118.700 0.278 0.000 2.354 294 N HA -0.124 4.617 4.740 0.003 0.000 0.179 294 N C 1.306 176.846 175.510 0.049 0.000 1.021 294 N CA 0.300 53.423 53.050 0.122 0.000 0.887 294 N CB 0.049 38.618 38.487 0.137 0.000 0.974 294 N HN 0.503 nan 8.380 nan 0.000 0.437 295 W N 1.686 122.804 121.300 -0.303 0.000 2.381 295 W HA -0.073 4.589 4.660 0.002 0.000 0.321 295 W C 1.599 178.069 176.519 -0.082 0.000 1.196 295 W CA 1.719 58.913 57.345 -0.252 0.000 1.304 295 W CB -0.357 28.892 29.460 -0.352 0.000 1.166 295 W HN 0.106 nan 8.180 nan 0.000 0.473 296 Q N -1.604 118.058 119.800 -0.229 0.000 2.313 296 Q HA 0.245 4.587 4.340 0.003 0.000 0.263 296 Q C 0.930 176.836 176.000 -0.158 0.000 0.820 296 Q CA 0.414 56.021 55.803 -0.325 0.000 0.974 296 Q CB 0.596 28.932 28.738 -0.669 0.000 1.156 296 Q HN 0.107 nan 8.270 nan 0.000 0.517 297 G N 0.144 108.912 108.800 -0.052 0.000 2.370 297 G HA2 0.286 4.247 3.960 0.003 0.000 0.272 297 G HA3 0.286 4.247 3.960 0.003 0.000 0.272 297 G C 0.104 175.053 174.900 0.082 0.000 1.208 297 G CA -0.265 44.847 45.100 0.020 0.000 0.856 297 G HN 0.016 nan 8.290 nan 0.000 0.500 298 S N 0.986 116.736 115.700 0.083 0.000 2.502 298 S HA 0.025 4.497 4.470 0.003 0.000 0.215 298 S C 1.117 175.759 174.600 0.069 0.000 1.009 298 S CA -0.351 57.898 58.200 0.081 0.000 0.908 298 S CB -0.057 63.200 63.200 0.095 0.000 0.801 298 S HN 0.848 nan 8.310 nan 0.000 0.505 299 N N 1.909 120.666 118.700 0.096 0.000 2.463 299 N HA 0.186 4.927 4.740 0.003 0.000 0.270 299 N C -0.594 175.038 175.510 0.203 0.000 1.205 299 N CA -0.369 52.738 53.050 0.095 0.000 0.974 299 N CB 0.466 39.000 38.487 0.077 0.000 1.197 299 N HN 0.024 nan 8.380 nan 0.000 0.504 300 R N 0.253 120.847 120.500 0.158 0.000 2.312 300 R HA 0.379 4.720 4.340 0.003 0.000 0.311 300 R C -2.149 174.196 176.300 0.074 0.000 1.004 300 R CA -1.668 54.501 56.100 0.114 0.000 0.902 300 R CB 1.232 31.541 30.300 0.016 0.000 1.073 300 R HN 0.545 nan 8.270 nan 0.000 0.457 301 P HA 0.022 nan 4.420 nan 0.000 0.268 301 P C -0.619 176.562 177.300 -0.198 0.000 1.205 301 P CA -0.022 62.807 63.100 -0.453 0.000 0.771 301 P CB 0.976 32.350 31.700 -0.544 0.000 0.858 302 V N 5.008 124.818 119.914 -0.174 0.000 2.588 302 V HA 0.405 4.527 4.120 0.003 0.000 0.304 302 V C 0.378 176.434 176.094 -0.063 0.000 1.042 302 V CA -0.601 61.650 62.300 -0.082 0.000 0.877 302 V CB 1.891 33.693 31.823 -0.035 0.000 0.996 302 V HN 0.394 nan 8.190 nan 0.000 0.425 303 I N 4.721 125.264 120.570 -0.046 0.000 2.382 303 I HA 0.512 4.684 4.170 0.003 0.000 0.285 303 I C -0.043 176.067 176.117 -0.011 0.000 1.007 303 I CA -0.486 60.812 61.300 -0.002 0.000 1.142 303 I CB 1.574 39.561 38.000 -0.021 0.000 1.289 303 I HN 0.479 nan 8.210 nan 0.000 0.453 304 R N 6.413 126.927 120.500 0.023 0.000 2.255 304 R HA 0.664 5.005 4.340 0.003 0.000 0.326 304 R C -0.878 175.458 176.300 0.060 0.000 0.986 304 R CA -0.295 55.806 56.100 0.001 0.000 0.847 304 R CB 1.388 31.685 30.300 -0.004 0.000 1.111 304 R HN 0.528 nan 8.270 nan 0.000 0.452 305 I N 1.252 121.844 120.570 0.037 0.000 2.493 305 I HA 0.227 4.398 4.170 0.003 0.000 0.298 305 I C -0.458 175.704 176.117 0.074 0.000 0.998 305 I CA -0.764 60.600 61.300 0.107 0.000 1.137 305 I CB 1.958 40.008 38.000 0.083 0.000 1.310 305 I HN 0.444 nan 8.210 nan 0.000 0.445 306 D N 7.706 128.170 120.400 0.107 0.000 2.454 306 D HA 0.258 4.900 4.640 0.003 0.000 0.225 306 D C -1.896 174.453 176.300 0.082 0.000 1.081 306 D CA -2.288 51.738 54.000 0.044 0.000 0.864 306 D CB 1.762 42.569 40.800 0.011 0.000 1.040 306 D HN 0.207 nan 8.370 nan 0.000 0.517 307 P HA -0.020 nan 4.420 nan 0.000 0.245 307 P C 1.021 178.382 177.300 0.102 0.000 1.212 307 P CA 0.092 63.289 63.100 0.161 0.000 0.774 307 P CB 0.893 32.689 31.700 0.160 0.000 0.999 308 V N 0.620 120.563 119.914 0.048 0.000 2.521 308 V HA 0.071 4.192 4.120 0.003 0.000 0.239 308 V C 2.686 178.756 176.094 -0.040 0.000 1.053 308 V CA 1.760 64.085 62.300 0.042 0.000 1.073 308 V CB -1.334 30.528 31.823 0.065 0.000 0.746 308 V HN 0.038 nan 8.190 nan 0.000 0.476 309 A N -0.860 121.924 122.820 -0.059 0.000 2.119 309 A HA 0.068 4.389 4.320 0.003 0.000 0.216 309 A C 1.318 178.779 177.584 -0.205 0.000 1.152 309 A CA 0.638 52.614 52.037 -0.101 0.000 0.708 309 A CB -0.548 18.409 19.000 -0.072 0.000 0.805 309 A HN 0.543 nan 8.150 nan 0.000 0.460 310 M N 0.369 119.807 119.600 -0.270 0.000 2.399 310 M HA -0.157 4.325 4.480 0.003 0.000 0.191 310 M C 0.007 176.008 176.300 -0.500 0.000 0.732 310 M CA 0.865 55.725 55.300 -0.733 0.000 0.512 310 M CB -2.464 29.513 32.600 -1.040 0.000 1.191 310 M HN 0.660 nan 8.290 nan 0.000 0.894 311 T N -2.718 111.785 114.554 -0.085 0.000 2.865 311 T HA 0.942 5.294 4.350 0.003 0.000 0.294 311 T C -0.605 174.229 174.700 0.224 0.000 1.119 311 T CA -0.683 61.453 62.100 0.060 0.000 1.007 311 T CB 2.965 71.808 68.868 -0.042 0.000 1.225 311 T HN 0.577 nan 8.240 nan 0.000 0.515 312 H N -1.134 117.974 119.070 0.064 0.000 2.948 312 H HA 0.740 5.297 4.556 0.002 0.000 0.315 312 H C -1.393 173.949 175.328 0.023 0.000 1.360 312 H CA -0.605 55.475 56.048 0.053 0.000 1.125 312 H CB 1.272 31.081 29.762 0.077 0.000 1.844 312 H HN 1.063 nan 8.280 nan 0.000 0.529 313 T N -1.137 113.384 114.554 -0.054 0.000 2.865 313 T HA 0.645 4.997 4.350 0.003 0.000 0.294 313 T C -0.556 174.177 174.700 0.055 0.000 1.119 313 T CA -0.482 61.557 62.100 -0.101 0.000 1.007 313 T CB 1.633 70.471 68.868 -0.050 0.000 1.225 313 T HN 1.065 nan 8.240 nan 0.000 0.515 314 S N 0.212 115.928 115.700 0.026 0.000 2.536 314 S HA 0.751 5.222 4.470 0.003 0.000 0.271 314 S C -1.030 173.570 174.600 -0.000 0.000 1.134 314 S CA -0.619 57.597 58.200 0.028 0.000 0.897 314 S CB 2.052 65.285 63.200 0.055 0.000 1.094 314 S HN 1.381 nan 8.310 nan 0.000 0.473 315 Q N 1.282 121.059 119.800 -0.040 0.000 2.813 315 Q HA 0.622 4.963 4.340 0.003 0.000 0.338 315 Q C -1.885 174.061 176.000 -0.089 0.000 0.785 315 Q CA -1.034 54.779 55.803 0.017 0.000 0.834 315 Q CB 0.569 29.346 28.738 0.065 0.000 1.329 315 Q HN 0.669 nan 8.270 nan 0.000 0.511 316 Y N -0.196 120.120 120.300 0.027 0.000 2.587 316 Y HA 0.553 5.105 4.550 0.003 0.000 0.337 316 Y C -0.074 175.833 175.900 0.012 0.000 1.065 316 Y CA -1.127 56.986 58.100 0.022 0.000 1.126 316 Y CB 1.677 40.151 38.460 0.024 0.000 1.279 316 Y HN 0.461 nan 8.280 nan 0.000 0.489 317 I N 1.834 122.508 120.570 0.174 0.000 2.517 317 I HA -0.104 4.068 4.170 0.003 0.000 0.285 317 I C 0.519 176.683 176.117 0.079 0.000 1.106 317 I CA 0.065 61.416 61.300 0.085 0.000 1.402 317 I CB 0.450 38.474 38.000 0.040 0.000 1.399 317 I HN 0.832 nan 8.210 nan 0.000 0.535 318 c N 3.437 122.068 118.600 0.052 0.000 2.425 318 c HA -0.127 4.445 4.570 0.003 0.000 0.277 318 c C 1.910 175.992 174.090 -0.014 0.000 1.280 318 c CA 0.368 56.714 56.329 0.027 0.000 1.744 318 c CB -0.787 41.735 42.510 0.021 0.000 1.989 318 c HN 0.875 nan 8.230 nan 0.000 0.491 319 S N 1.753 117.436 115.700 -0.028 0.000 2.573 319 S HA -0.026 4.446 4.470 0.003 0.000 0.297 319 S C -0.713 173.819 174.600 -0.113 0.000 1.280 319 S CA -0.542 57.620 58.200 -0.063 0.000 1.061 319 S CB 0.676 63.838 63.200 -0.063 0.000 0.812 319 S HN 0.409 nan 8.310 nan 0.000 0.500 320 P HA -0.003 nan 4.420 nan 0.000 0.230 320 P C 0.110 177.287 177.300 -0.205 0.000 1.158 320 P CA 0.392 63.363 63.100 -0.214 0.000 0.769 320 P CB -0.075 31.524 31.700 -0.168 0.000 0.807 321 V N 2.803 122.627 119.914 -0.149 0.000 2.302 321 V HA 0.018 4.139 4.120 0.003 0.000 0.244 321 V C 1.040 177.049 176.094 -0.142 0.000 1.160 321 V CA -0.073 62.146 62.300 -0.135 0.000 1.127 321 V CB -1.003 30.751 31.823 -0.115 0.000 1.253 321 V HN 0.003 nan 8.190 nan 0.000 0.496 322 L N 4.663 125.789 121.223 -0.162 0.000 2.455 322 L HA 0.206 4.548 4.340 0.003 0.000 0.272 322 L C 1.372 178.178 176.870 -0.107 0.000 1.174 322 L CA 0.268 55.026 54.840 -0.137 0.000 0.869 322 L CB 0.705 42.676 42.059 -0.147 0.000 1.130 322 L HN 0.721 nan 8.230 nan 0.000 0.474 323 T N -3.638 110.863 114.554 -0.089 0.000 3.132 323 T HA 0.146 4.497 4.350 0.003 0.000 0.274 323 T C 0.225 174.882 174.700 -0.071 0.000 1.011 323 T CA -0.558 61.477 62.100 -0.108 0.000 0.899 323 T CB 0.130 68.905 68.868 -0.155 0.000 1.089 323 T HN 0.439 nan 8.240 nan 0.000 0.543 324 D N 1.856 122.240 120.400 -0.026 0.000 2.466 324 D HA 0.384 5.026 4.640 0.003 0.000 0.262 324 D C -0.567 175.741 176.300 0.012 0.000 1.177 324 D CA -0.442 53.562 54.000 0.006 0.000 1.035 324 D CB 1.224 42.047 40.800 0.038 0.000 1.105 324 D HN 0.309 nan 8.370 nan 0.000 0.551 325 N N 0.284 119.008 118.700 0.040 0.000 2.371 325 N HA 0.227 4.969 4.740 0.003 0.000 0.280 325 N C -3.010 172.542 175.510 0.070 0.000 1.084 325 N CA -1.227 51.855 53.050 0.053 0.000 0.892 325 N CB 2.643 41.170 38.487 0.068 0.000 1.653 325 N HN 0.091 nan 8.380 nan 0.000 0.480 326 P HA 0.181 nan 4.420 nan 0.000 0.271 326 P C -0.930 176.395 177.300 0.042 0.000 1.233 326 P CA 0.158 63.289 63.100 0.051 0.000 0.789 326 P CB 0.964 32.694 31.700 0.049 0.000 0.951 327 R N -0.908 119.612 120.500 0.034 0.000 2.716 327 R HA 0.662 5.004 4.340 0.003 0.000 0.271 327 R C -3.108 173.213 176.300 0.035 0.000 1.028 327 R CA -2.155 53.966 56.100 0.035 0.000 0.883 327 R CB 0.129 30.440 30.300 0.019 0.000 1.250 327 R HN 0.114 nan 8.270 nan 0.000 0.465 328 P HA 0.096 nan 4.420 nan 0.000 0.282 328 P C -0.762 176.553 177.300 0.025 0.000 1.286 328 P CA -0.585 62.550 63.100 0.058 0.000 0.777 328 P CB 0.409 32.187 31.700 0.131 0.000 1.184 329 N N 0.401 119.113 118.700 0.019 0.000 2.467 329 N HA 0.082 4.823 4.740 0.003 0.000 0.262 329 N C -0.427 175.056 175.510 -0.045 0.000 1.234 329 N CA -0.011 53.032 53.050 -0.012 0.000 0.952 329 N CB -0.091 38.393 38.487 -0.006 0.000 1.158 329 N HN 0.342 nan 8.380 nan 0.000 0.463 330 D N 1.578 121.933 120.400 -0.076 0.000 2.458 330 D HA 0.133 4.775 4.640 0.003 0.000 0.243 330 D C -1.493 174.736 176.300 -0.118 0.000 1.146 330 D CA -0.395 53.526 54.000 -0.131 0.000 0.877 330 D CB 0.433 41.163 40.800 -0.116 0.000 1.176 330 D HN 0.335 nan 8.370 nan 0.000 0.461 331 P HA 0.142 nan 4.420 nan 0.000 0.302 331 P C 0.532 177.770 177.300 -0.103 0.000 1.307 331 P CA -0.235 62.797 63.100 -0.115 0.000 0.754 331 P CB 0.592 32.201 31.700 -0.152 0.000 1.298 332 T N -4.027 110.491 114.554 -0.060 0.000 3.044 332 T HA 0.244 4.595 4.350 0.003 0.000 0.250 332 T C 0.710 175.378 174.700 -0.054 0.000 1.081 332 T CA 0.039 62.108 62.100 -0.052 0.000 1.040 332 T CB -0.314 68.537 68.868 -0.029 0.000 0.962 332 T HN 0.291 nan 8.240 nan 0.000 0.506 336 K N -0.624 119.799 120.400 0.040 0.000 2.345 336 K HA 0.467 4.788 4.320 0.003 0.000 0.255 336 K C -0.055 176.554 176.600 0.015 0.000 0.934 336 K CA -0.784 55.520 56.287 0.028 0.000 0.801 336 K CB 2.058 34.564 32.500 0.010 0.000 1.137 336 K HN 0.440 nan 8.250 nan 0.000 0.424 337 c N 1.710 120.328 118.600 0.030 0.000 2.512 337 c HA 0.051 4.623 4.570 0.003 0.000 0.276 337 c C 0.949 175.117 174.090 0.130 0.000 1.368 337 c CA 0.190 56.563 56.329 0.074 0.000 1.755 337 c CB -0.789 41.753 42.510 0.053 0.000 2.008 337 c HN 0.863 nan 8.230 nan 0.000 0.511 338 N N -0.083 118.666 118.700 0.082 0.000 2.307 338 N HA 0.166 4.908 4.740 0.003 0.000 0.248 338 N C -1.322 174.228 175.510 0.067 0.000 1.322 338 N CA 0.049 53.186 53.050 0.146 0.000 0.861 338 N CB 0.602 39.145 38.487 0.095 0.000 1.303 338 N HN 0.400 nan 8.380 nan 0.000 0.498 339 D N 0.146 120.426 120.400 -0.199 0.000 2.602 339 D HA 0.232 4.873 4.640 0.003 0.000 0.236 339 D C -2.858 172.918 176.300 -0.874 0.000 1.209 339 D CA -1.250 52.532 54.000 -0.362 0.000 0.831 339 D CB 2.952 43.624 40.800 -0.214 0.000 1.478 339 D HN -0.153 nan 8.370 nan 0.000 0.438 340 P HA 0.021 nan 4.420 nan 0.000 0.269 340 P C -0.827 176.245 177.300 -0.380 0.000 1.209 340 P CA -0.074 62.609 63.100 -0.695 0.000 0.776 340 P CB 0.471 31.950 31.700 -0.370 0.000 0.876 341 Y N 5.629 125.735 120.300 -0.324 0.000 2.336 341 Y HA 0.283 4.835 4.550 0.003 0.000 0.335 341 Y C -1.922 173.881 175.900 -0.162 0.000 1.046 341 Y CA -1.991 55.987 58.100 -0.204 0.000 1.198 341 Y CB 0.735 39.109 38.460 -0.143 0.000 1.182 341 Y HN 0.320 nan 8.280 nan 0.000 0.502 342 P HA 0.402 nan 4.420 nan 0.000 0.278 342 P C 0.013 177.171 177.300 -0.237 0.000 1.266 342 P CA 0.544 63.427 63.100 -0.362 0.000 0.807 342 P CB 2.019 33.486 31.700 -0.389 0.000 1.094 343 G N -0.197 108.526 108.800 -0.128 0.000 3.006 343 G HA2 -0.110 3.852 3.960 0.003 0.000 0.195 343 G HA3 -0.110 3.852 3.960 0.003 0.000 0.195 343 G C -0.097 174.793 174.900 -0.017 0.000 1.034 343 G CA -0.350 44.721 45.100 -0.048 0.000 0.807 343 G HN 0.603 nan 8.290 nan 0.000 0.469 344 N N 1.056 119.747 118.700 -0.015 0.000 2.397 344 N HA 0.432 5.173 4.740 0.003 0.000 0.291 344 N C -1.702 173.805 175.510 -0.005 0.000 1.065 344 N CA -0.564 52.488 53.050 0.003 0.000 0.884 344 N CB 1.736 40.238 38.487 0.025 0.000 1.551 344 N HN 0.180 nan 8.380 nan 0.000 0.487 345 N N 0.490 119.196 118.700 0.009 0.000 2.404 345 N HA 0.333 5.074 4.740 0.003 0.000 0.297 345 N C -0.307 175.239 175.510 0.059 0.000 1.163 345 N CA -0.420 52.648 53.050 0.030 0.000 0.864 345 N CB 0.875 39.390 38.487 0.047 0.000 1.247 345 N HN 0.511 nan 8.380 nan 0.000 0.510 346 N N -0.088 118.669 118.700 0.095 0.000 2.714 346 N HA -0.255 4.487 4.740 0.003 0.000 0.252 346 N C -1.057 174.489 175.510 0.061 0.000 1.014 346 N CA 0.543 53.641 53.050 0.080 0.000 0.735 346 N CB -0.690 37.840 38.487 0.072 0.000 0.924 346 N HN 0.534 nan 8.380 nan 0.000 0.540 347 N N -1.048 117.691 118.700 0.065 0.000 3.348 347 N HA 0.734 5.475 4.740 0.003 0.000 0.233 347 N C -0.623 174.935 175.510 0.079 0.000 1.440 347 N CA 0.434 53.526 53.050 0.070 0.000 0.887 347 N CB 1.540 40.063 38.487 0.059 0.000 1.410 347 N HN 0.260 nan 8.380 nan 0.000 0.502 348 G N -0.799 108.054 108.800 0.089 0.000 2.323 348 G HA2 0.472 4.433 3.960 0.003 0.000 0.291 348 G HA3 0.472 4.433 3.960 0.003 0.000 0.291 348 G C -2.056 172.906 174.900 0.104 0.000 1.278 348 G CA 0.191 45.343 45.100 0.086 0.000 0.860 348 G HN 0.964 nan 8.290 nan 0.000 0.504 349 V N -0.158 119.796 119.914 0.067 0.000 2.969 349 V HA 0.694 4.816 4.120 0.003 0.000 0.304 349 V C -0.373 175.631 176.094 -0.150 0.000 1.192 349 V CA -0.810 61.519 62.300 0.048 0.000 0.962 349 V CB 1.894 33.812 31.823 0.158 0.000 1.045 349 V HN 1.057 nan 8.190 nan 0.000 0.428 350 K N 3.487 123.534 120.400 -0.588 0.000 2.451 350 K HA 0.571 4.893 4.320 0.003 0.000 0.280 350 K C 0.068 176.556 176.600 -0.187 0.000 1.020 350 K CA 0.938 56.902 56.287 -0.539 0.000 1.008 350 K CB 0.650 32.533 32.500 -1.027 0.000 0.917 350 K HN 1.026 nan 8.250 nan 0.000 0.478 351 G N 2.480 111.251 108.800 -0.049 0.000 2.827 351 G HA2 0.687 4.648 3.960 0.003 0.000 0.296 351 G HA3 0.687 4.648 3.960 0.003 0.000 0.296 351 G C -1.548 173.435 174.900 0.138 0.000 1.362 351 G CA -0.782 44.364 45.100 0.076 0.000 0.809 351 G HN 0.656 nan 8.290 nan 0.000 0.522 352 F N -1.586 118.318 119.950 -0.076 0.000 3.052 352 F HA 0.867 5.396 4.527 0.003 0.000 0.323 352 F C -0.556 175.185 175.800 -0.097 0.000 1.178 352 F CA -0.766 57.175 58.000 -0.100 0.000 0.892 352 F CB 1.438 40.357 39.000 -0.135 0.000 1.416 352 F HN 1.296 nan 8.300 nan 0.000 0.488 353 S N -0.760 114.775 115.700 -0.275 0.000 2.595 353 S HA 0.620 5.091 4.470 0.003 0.000 0.270 353 S C -2.442 172.108 174.600 -0.082 0.000 1.145 353 S CA -0.869 57.182 58.200 -0.249 0.000 0.825 353 S CB 1.237 64.352 63.200 -0.142 0.000 1.107 353 S HN 0.867 nan 8.310 nan 0.000 0.461 354 Y N 0.872 121.255 120.300 0.138 0.000 2.345 354 Y HA 0.546 5.098 4.550 0.002 0.000 0.331 354 Y C -0.442 175.558 175.900 0.168 0.000 0.959 354 Y CA -0.732 57.397 58.100 0.049 0.000 1.204 354 Y CB 1.509 39.943 38.460 -0.042 0.000 1.135 354 Y HN 0.579 nan 8.280 nan 0.000 0.477 355 L N 4.267 125.697 121.223 0.345 0.000 2.264 355 L HA 0.381 4.723 4.340 0.003 0.000 0.287 355 L C -0.460 176.565 176.870 0.259 0.000 1.039 355 L CA -0.094 54.896 54.840 0.250 0.000 0.829 355 L CB 0.731 42.905 42.059 0.191 0.000 1.211 355 L HN 0.585 nan 8.230 nan 0.000 0.427 356 D N 2.802 123.325 120.400 0.206 0.000 3.118 356 D HA 0.382 5.024 4.640 0.003 0.000 0.286 356 D C 0.680 177.051 176.300 0.118 0.000 1.255 356 D CA 0.636 54.741 54.000 0.175 0.000 0.748 356 D CB 0.599 41.517 40.800 0.197 0.000 1.332 356 D HN 0.624 nan 8.370 nan 0.000 0.575 357 G N 0.108 108.963 108.800 0.091 0.000 2.591 357 G HA2 -0.377 3.585 3.960 0.003 0.000 0.298 357 G HA3 -0.377 3.585 3.960 0.003 0.000 0.298 357 G C 1.420 176.349 174.900 0.048 0.000 1.195 357 G CA 1.264 46.400 45.100 0.060 0.000 0.989 357 G HN 1.001 nan 8.290 nan 0.000 0.551 358 V N -1.399 118.538 119.914 0.038 0.000 2.759 358 V HA 0.102 4.223 4.120 0.003 0.000 0.256 358 V C 1.662 177.778 176.094 0.037 0.000 1.080 358 V CA 2.640 64.953 62.300 0.021 0.000 1.101 358 V CB -0.542 31.292 31.823 0.019 0.000 0.698 358 V HN 0.719 nan 8.190 nan 0.000 0.477 359 N N 1.239 119.990 118.700 0.086 0.000 3.091 359 N HA 0.115 4.857 4.740 0.003 0.000 0.301 359 N C -0.336 175.316 175.510 0.238 0.000 1.325 359 N CA 0.190 53.336 53.050 0.159 0.000 1.143 359 N CB -0.682 37.880 38.487 0.124 0.000 1.450 359 N HN 0.574 nan 8.380 nan 0.000 0.542 360 T N 0.491 115.137 114.554 0.154 0.000 2.771 360 T HA 0.354 4.705 4.350 0.003 0.000 0.281 360 T C -0.965 173.826 174.700 0.150 0.000 0.982 360 T CA -0.263 61.947 62.100 0.183 0.000 0.978 360 T CB 0.493 69.409 68.868 0.080 0.000 0.930 360 T HN 0.192 nan 8.240 nan 0.000 0.447 361 W N 3.242 124.632 121.300 0.150 0.000 2.739 361 W HA 0.651 5.313 4.660 0.003 0.000 0.331 361 W C -0.960 175.574 176.519 0.024 0.000 1.049 361 W CA -0.856 56.580 57.345 0.152 0.000 1.234 361 W CB 1.158 30.834 29.460 0.361 0.000 1.404 361 W HN 0.358 nan 8.180 nan 0.000 0.477 362 L N 2.975 124.268 121.223 0.116 0.000 2.334 362 L HA 0.910 5.251 4.340 0.003 0.000 0.276 362 L C 0.630 177.329 176.870 -0.285 0.000 1.014 362 L CA -1.067 53.686 54.840 -0.146 0.000 0.815 362 L CB 1.358 43.329 42.059 -0.147 0.000 1.268 362 L HN 0.557 nan 8.230 nan 0.000 0.428 363 G N 1.687 110.122 108.800 -0.608 0.000 2.400 363 G HA2 0.830 4.791 3.960 0.003 0.000 0.333 363 G HA3 0.830 4.791 3.960 0.003 0.000 0.333 363 G C -0.998 173.550 174.900 -0.586 0.000 1.143 363 G CA -0.529 44.198 45.100 -0.622 0.000 0.914 363 G HN 0.772 nan 8.290 nan 0.000 0.480 364 R N -0.843 119.141 120.500 -0.859 0.000 2.690 364 R HA 0.602 4.944 4.340 0.003 0.000 0.269 364 R C -0.262 175.553 176.300 -0.809 0.000 1.037 364 R CA -0.893 54.826 56.100 -0.635 0.000 0.877 364 R CB 0.317 30.413 30.300 -0.341 0.000 1.255 364 R HN 0.647 nan 8.270 nan 0.000 0.467 365 T N -0.888 113.442 114.554 -0.373 0.000 2.898 365 T HA 0.274 4.625 4.350 0.003 0.000 0.301 365 T C 1.288 175.904 174.700 -0.140 0.000 1.049 365 T CA -0.649 61.356 62.100 -0.158 0.000 1.095 365 T CB 0.530 69.423 68.868 0.042 0.000 0.976 365 T HN 0.561 nan 8.240 nan 0.000 0.539 366 I N 0.763 121.295 120.570 -0.063 0.000 2.277 366 I HA -0.033 4.138 4.170 0.003 0.000 0.243 366 I C 1.991 178.096 176.117 -0.021 0.000 1.094 366 I CA 0.552 61.824 61.300 -0.047 0.000 1.393 366 I CB -0.350 37.640 38.000 -0.015 0.000 1.078 366 I HN 0.709 nan 8.210 nan 0.000 0.417 367 S N 1.553 117.260 115.700 0.011 0.000 2.549 367 S HA 0.064 4.536 4.470 0.003 0.000 0.286 367 S C 1.098 175.713 174.600 0.024 0.000 1.314 367 S CA -0.402 57.814 58.200 0.027 0.000 1.062 367 S CB 0.533 63.773 63.200 0.066 0.000 0.865 367 S HN 0.342 nan 8.310 nan 0.000 0.498 368 I N 2.375 122.956 120.570 0.018 0.000 3.603 368 I HA 0.312 4.484 4.170 0.003 0.000 0.297 368 I C 1.558 177.696 176.117 0.035 0.000 1.269 368 I CA 0.589 61.899 61.300 0.016 0.000 1.361 368 I CB -0.274 37.730 38.000 0.006 0.000 1.063 368 I HN 0.569 nan 8.210 nan 0.000 0.448 369 A N 1.072 123.921 122.820 0.048 0.000 1.973 369 A HA 0.321 4.642 4.320 0.003 0.000 0.210 369 A C 1.302 178.935 177.584 0.082 0.000 1.200 369 A CA 0.875 52.947 52.037 0.059 0.000 0.707 369 A CB -0.209 18.824 19.000 0.056 0.000 0.862 369 A HN 0.589 nan 8.150 nan 0.000 0.461 370 S N -1.643 114.126 115.700 0.115 0.000 2.720 370 S HA 0.579 5.050 4.470 0.003 0.000 0.287 370 S C -0.700 174.017 174.600 0.195 0.000 1.168 370 S CA -0.879 57.413 58.200 0.154 0.000 0.832 370 S CB 0.783 64.108 63.200 0.208 0.000 1.166 370 S HN 0.221 nan 8.310 nan 0.000 0.493 371 R N 1.042 121.679 120.500 0.228 0.000 3.268 371 R HA 0.475 4.817 4.340 0.003 0.000 0.217 371 R C -0.454 176.097 176.300 0.418 0.000 1.568 371 R CA -0.019 56.243 56.100 0.271 0.000 1.322 371 R CB 0.080 30.513 30.300 0.222 0.000 1.280 371 R HN 0.492 nan 8.270 nan 0.000 0.667 372 S N 0.853 116.748 115.700 0.326 0.000 2.557 372 S HA 0.658 5.130 4.470 0.003 0.000 0.291 372 S C -0.065 174.623 174.600 0.146 0.000 1.116 372 S CA 0.132 58.483 58.200 0.251 0.000 0.992 372 S CB 1.382 64.675 63.200 0.155 0.000 1.028 372 S HN 0.842 nan 8.310 nan 0.000 0.484 373 G N 2.673 111.551 108.800 0.130 0.000 2.888 373 G HA2 -0.123 3.838 3.960 0.003 0.000 0.441 373 G HA3 -0.123 3.838 3.960 0.003 0.000 0.441 373 G C -1.298 173.742 174.900 0.233 0.000 1.461 373 G CA 0.003 45.182 45.100 0.132 0.000 0.897 373 G HN 1.268 nan 8.290 nan 0.000 0.547 374 Y N 0.406 120.758 120.300 0.085 0.000 2.424 374 Y HA 0.518 5.069 4.550 0.003 0.000 0.323 374 Y C -0.318 175.631 175.900 0.081 0.000 1.174 374 Y CA -0.077 58.074 58.100 0.086 0.000 1.060 374 Y CB 1.437 39.974 38.460 0.128 0.000 1.314 374 Y HN 1.103 nan 8.280 nan 0.000 0.439 375 E N 4.776 124.843 120.200 -0.222 0.000 2.429 375 E HA 0.666 5.017 4.350 0.003 0.000 0.276 375 E C -1.718 174.801 176.600 -0.135 0.000 0.953 375 E CA -1.322 55.057 56.400 -0.036 0.000 0.787 375 E CB 2.510 32.191 29.700 -0.031 0.000 1.307 375 E HN 0.342 nan 8.360 nan 0.000 0.458 376 M N 2.045 121.676 119.600 0.051 0.000 2.311 376 M HA 0.479 4.960 4.480 0.003 0.000 0.325 376 M C -1.161 175.338 176.300 0.330 0.000 1.061 376 M CA -0.675 54.694 55.300 0.115 0.000 0.957 376 M CB 1.148 33.795 32.600 0.078 0.000 1.646 376 M HN 0.605 nan 8.290 nan 0.000 0.434 377 L N 2.311 123.678 121.223 0.241 0.000 2.410 377 L HA 0.516 4.858 4.340 0.003 0.000 0.270 377 L C -0.035 176.698 176.870 -0.228 0.000 0.983 377 L CA -0.682 54.174 54.840 0.028 0.000 0.822 377 L CB 2.486 44.507 42.059 -0.062 0.000 1.285 377 L HN 0.616 nan 8.230 nan 0.000 0.409 378 K N 2.836 122.759 120.400 -0.795 0.000 2.285 378 K HA 0.464 4.785 4.320 0.003 0.000 0.286 378 K C -1.222 175.069 176.600 -0.516 0.000 1.072 378 K CA -0.332 55.240 56.287 -1.192 0.000 0.913 378 K CB 0.864 32.389 32.500 -1.626 0.000 1.067 378 K HN 0.393 nan 8.250 nan 0.000 0.479 379 V N 7.658 127.375 119.914 -0.329 0.000 2.327 379 V HA 0.231 4.352 4.120 0.003 0.000 0.272 379 V C -2.337 173.677 176.094 -0.133 0.000 1.019 379 V CA -2.119 60.069 62.300 -0.186 0.000 0.814 379 V CB 1.044 32.791 31.823 -0.127 0.000 1.040 379 V HN 0.806 nan 8.190 nan 0.000 0.440 380 P HA 0.092 nan 4.420 nan 0.000 0.261 380 P C 0.538 177.816 177.300 -0.037 0.000 1.183 380 P CA 0.608 63.666 63.100 -0.069 0.000 0.761 380 P CB 0.152 31.815 31.700 -0.062 0.000 0.785 381 N N 1.406 120.101 118.700 -0.008 0.000 2.741 381 N HA -0.263 4.478 4.740 0.003 0.000 0.250 381 N C 1.097 176.609 175.510 0.002 0.000 1.115 381 N CA 0.989 54.043 53.050 0.006 0.000 0.724 381 N CB -1.494 36.994 38.487 0.002 0.000 1.090 381 N HN 0.506 nan 8.380 nan 0.000 0.558 382 A N 0.699 123.516 122.820 -0.005 0.000 1.915 382 A HA -0.208 4.113 4.320 0.003 0.000 0.220 382 A C 2.300 179.888 177.584 0.007 0.000 1.198 382 A CA 1.971 54.001 52.037 -0.011 0.000 0.647 382 A CB -0.447 18.543 19.000 -0.018 0.000 0.825 382 A HN 0.347 nan 8.150 nan 0.000 0.456 383 L N -0.011 121.228 121.223 0.027 0.000 2.127 383 L HA -0.128 4.214 4.340 0.003 0.000 0.211 383 L C 2.324 179.215 176.870 0.034 0.000 1.089 383 L CA 2.876 57.738 54.840 0.037 0.000 0.757 383 L CB -0.384 41.704 42.059 0.049 0.000 0.899 383 L HN 0.604 nan 8.230 nan 0.000 0.434 384 T N -5.453 109.117 114.554 0.026 0.000 3.003 384 T HA 0.159 4.511 4.350 0.003 0.000 0.261 384 T C 0.359 175.067 174.700 0.013 0.000 1.003 384 T CA -0.086 62.028 62.100 0.023 0.000 0.917 384 T CB -0.144 68.738 68.868 0.023 0.000 1.084 384 T HN 0.222 nan 8.240 nan 0.000 0.522 385 D N 2.944 123.347 120.400 0.005 0.000 2.441 385 D HA 0.201 4.843 4.640 0.003 0.000 0.231 385 D C 0.236 176.529 176.300 -0.013 0.000 1.073 385 D CA -0.573 53.424 54.000 -0.005 0.000 0.850 385 D CB 1.216 42.010 40.800 -0.010 0.000 1.062 385 D HN 0.224 nan 8.370 nan 0.000 0.524 386 D N 2.639 123.033 120.400 -0.010 0.000 2.371 386 D HA -0.089 4.553 4.640 0.003 0.000 0.234 386 D C 0.473 176.755 176.300 -0.031 0.000 1.049 386 D CA 0.536 54.526 54.000 -0.017 0.000 0.907 386 D CB 0.109 40.906 40.800 -0.006 0.000 0.891 386 D HN 0.351 nan 8.370 nan 0.000 0.531 387 K N -0.250 120.131 120.400 -0.032 0.000 2.477 387 K HA 0.089 4.410 4.320 0.003 0.000 0.208 387 K C -0.074 176.499 176.600 -0.045 0.000 1.117 387 K CA -0.160 56.104 56.287 -0.038 0.000 1.039 387 K CB 0.978 33.462 32.500 -0.028 0.000 0.937 387 K HN 0.113 nan 8.250 nan 0.000 0.570 388 S N 1.826 117.498 115.700 -0.046 0.000 2.525 388 S HA 0.160 4.632 4.470 0.003 0.000 0.285 388 S C 0.004 174.563 174.600 -0.068 0.000 1.283 388 S CA -0.174 57.994 58.200 -0.053 0.000 1.072 388 S CB 0.811 63.982 63.200 -0.048 0.000 0.867 388 S HN -0.037 nan 8.310 nan 0.000 0.492 389 K N 2.146 122.504 120.400 -0.070 0.000 2.400 389 K HA 0.604 4.926 4.320 0.003 0.000 0.246 389 K C -3.029 173.517 176.600 -0.091 0.000 0.995 389 K CA -2.376 53.865 56.287 -0.077 0.000 0.840 389 K CB 1.088 33.550 32.500 -0.064 0.000 1.293 389 K HN 0.305 nan 8.250 nan 0.000 0.445 390 P HA 0.137 nan 4.420 nan 0.000 0.271 390 P C 0.338 177.570 177.300 -0.114 0.000 1.218 390 P CA 0.030 63.054 63.100 -0.126 0.000 0.780 390 P CB 0.558 32.194 31.700 -0.108 0.000 0.901 391 T N -2.138 112.324 114.554 -0.153 0.000 3.003 391 T HA 0.223 4.575 4.350 0.003 0.000 0.261 391 T C 0.283 174.925 174.700 -0.096 0.000 1.003 391 T CA -0.017 62.017 62.100 -0.110 0.000 0.917 391 T CB 0.246 69.050 68.868 -0.106 0.000 1.084 391 T HN 0.494 nan 8.240 nan 0.000 0.522 395 Q N -0.361 119.713 119.800 0.457 0.000 2.327 395 Q HA 0.558 4.900 4.340 0.003 0.000 0.265 395 Q C -1.160 175.029 176.000 0.316 0.000 0.993 395 Q CA -0.545 55.503 55.803 0.408 0.000 0.885 395 Q CB 1.971 31.027 28.738 0.530 0.000 1.379 395 Q HN 0.575 nan 8.270 nan 0.000 0.408 396 T N 4.780 119.496 114.554 0.269 0.000 2.856 396 T HA 0.326 4.677 4.350 0.003 0.000 0.292 396 T C 0.737 175.622 174.700 0.308 0.000 0.980 396 T CA -0.356 61.884 62.100 0.233 0.000 1.091 396 T CB 0.572 69.544 68.868 0.173 0.000 0.936 396 T HN 0.503 nan 8.240 nan 0.000 0.503 397 I N 1.818 122.590 120.570 0.336 0.000 3.565 397 I HA 0.225 4.397 4.170 0.003 0.000 0.287 397 I C 0.324 176.665 176.117 0.375 0.000 1.193 397 I CA 0.589 62.149 61.300 0.434 0.000 1.402 397 I CB 0.095 38.395 38.000 0.500 0.000 1.284 397 I HN 0.291 nan 8.210 nan 0.000 0.454 398 V N 3.038 123.134 119.914 0.303 0.000 2.638 398 V HA 0.396 4.518 4.120 0.003 0.000 0.306 398 V C -0.010 176.165 176.094 0.135 0.000 1.052 398 V CA -0.733 61.696 62.300 0.214 0.000 0.885 398 V CB 2.838 34.812 31.823 0.252 0.000 0.999 398 V HN 0.031 nan 8.190 nan 0.000 0.424 399 L N 2.784 124.041 121.223 0.056 0.000 2.461 399 L HA 0.255 4.597 4.340 0.003 0.000 0.272 399 L C 1.702 178.565 176.870 -0.013 0.000 1.197 399 L CA 0.182 55.031 54.840 0.015 0.000 0.836 399 L CB 0.151 42.195 42.059 -0.025 0.000 1.105 399 L HN 0.775 nan 8.230 nan 0.000 0.477 400 N N 0.246 118.933 118.700 -0.022 0.000 2.585 400 N HA -0.127 4.615 4.740 0.003 0.000 0.188 400 N C 0.842 176.269 175.510 -0.137 0.000 1.102 400 N CA 0.999 54.019 53.050 -0.050 0.000 0.920 400 N CB 0.265 38.731 38.487 -0.035 0.000 0.963 400 N HN 0.801 nan 8.380 nan 0.000 0.447 401 T N -3.086 111.377 114.554 -0.151 0.000 3.206 401 T HA 0.227 4.578 4.350 0.003 0.000 0.253 401 T C -0.361 174.140 174.700 -0.332 0.000 1.042 401 T CA -0.335 61.624 62.100 -0.236 0.000 0.931 401 T CB 0.283 69.055 68.868 -0.160 0.000 1.029 401 T HN -0.051 nan 8.240 nan 0.000 0.564 402 D N 0.225 120.441 120.400 -0.306 0.000 2.732 402 D HA 0.272 4.913 4.640 0.003 0.000 0.229 402 D C -0.918 175.249 176.300 -0.221 0.000 1.152 402 D CA -0.642 53.181 54.000 -0.294 0.000 0.854 402 D CB 1.615 42.360 40.800 -0.091 0.000 1.590 402 D HN 0.352 nan 8.370 nan 0.000 0.468 403 W N 1.386 122.719 121.300 0.055 0.000 2.218 403 W HA 0.226 4.888 4.660 0.002 0.000 0.326 403 W C 1.408 177.985 176.519 0.098 0.000 1.276 403 W CA -0.295 57.089 57.345 0.066 0.000 1.210 403 W CB 0.841 30.327 29.460 0.044 0.000 1.143 403 W HN 0.299 nan 8.180 nan 0.000 0.563 404 S N 1.851 117.802 115.700 0.419 0.000 3.986 404 S HA 0.981 5.452 4.470 0.003 0.000 0.228 404 S C 0.236 175.004 174.600 0.279 0.000 1.044 404 S CA -0.095 58.295 58.200 0.317 0.000 1.556 404 S CB 1.331 64.751 63.200 0.368 0.000 1.056 404 S HN 0.959 nan 8.310 nan 0.000 0.715 405 G N -0.683 108.292 108.800 0.291 0.000 2.441 405 G HA2 0.292 4.253 3.960 0.003 0.000 0.222 405 G HA3 0.292 4.253 3.960 0.003 0.000 0.222 405 G C -1.654 173.494 174.900 0.412 0.000 1.254 405 G CA -0.725 44.548 45.100 0.289 0.000 0.959 405 G HN 0.566 nan 8.290 nan 0.000 0.474 406 Y N 1.516 121.917 120.300 0.168 0.000 2.607 406 Y HA 0.483 5.034 4.550 0.002 0.000 0.348 406 Y C 1.296 177.264 175.900 0.112 0.000 1.261 406 Y CA -0.214 57.993 58.100 0.179 0.000 1.480 406 Y CB 0.830 39.429 38.460 0.230 0.000 1.358 406 Y HN 0.894 nan 8.280 nan 0.000 0.630 407 S N -0.230 115.545 115.700 0.125 0.000 2.537 407 S HA 0.912 5.384 4.470 0.003 0.000 0.270 407 S C -0.535 173.854 174.600 -0.352 0.000 1.142 407 S CA -0.391 57.655 58.200 -0.256 0.000 0.870 407 S CB 2.073 65.271 63.200 -0.002 0.000 1.112 407 S HN 1.032 nan 8.310 nan 0.000 0.466 408 G N 0.577 108.715 108.800 -1.104 0.000 2.649 408 G HA2 0.700 4.662 3.960 0.003 0.000 0.290 408 G HA3 0.700 4.662 3.960 0.003 0.000 0.290 408 G C -0.958 173.564 174.900 -0.630 0.000 1.426 408 G CA -0.399 44.386 45.100 -0.526 0.000 0.794 408 G HN 1.395 nan 8.290 nan 0.000 0.483 409 S N -1.041 114.529 115.700 -0.218 0.000 2.638 409 S HA 0.914 5.385 4.470 0.003 0.000 0.298 409 S C -0.684 174.088 174.600 0.287 0.000 1.111 409 S CA -0.636 57.510 58.200 -0.091 0.000 1.027 409 S CB 1.516 64.649 63.200 -0.112 0.000 1.064 409 S HN 1.836 nan 8.310 nan 0.000 0.525 410 F N -1.684 118.334 119.950 0.113 0.000 2.744 410 F HA 0.780 5.308 4.527 0.002 0.000 0.311 410 F C -1.578 174.277 175.800 0.092 0.000 1.144 410 F CA -1.296 56.775 58.000 0.119 0.000 0.938 410 F CB 1.048 40.124 39.000 0.127 0.000 1.292 410 F HN 0.629 nan 8.300 nan 0.000 0.444 411 M N 1.783 121.363 119.600 -0.033 0.000 2.622 411 M HA 0.297 4.778 4.480 0.003 0.000 0.276 411 M C -1.209 175.102 176.300 0.019 0.000 1.265 411 M CA -0.664 54.515 55.300 -0.202 0.000 0.850 411 M CB 2.353 34.851 32.600 -0.169 0.000 1.720 411 M HN 0.890 nan 8.290 nan 0.000 0.465 412 D N 0.642 121.045 120.400 0.004 0.000 2.350 412 D HA 0.871 5.513 4.640 0.003 0.000 0.272 412 D C -0.716 175.593 176.300 0.015 0.000 1.204 412 D CA 0.448 54.550 54.000 0.171 0.000 1.124 412 D CB 1.084 42.012 40.800 0.212 0.000 1.189 412 D HN 0.903 nan 8.370 nan 0.000 0.556 413 A N -1.359 121.593 122.820 0.220 0.000 2.563 413 A HA 0.231 4.552 4.320 0.003 0.000 0.527 413 A C -0.733 176.927 177.584 0.127 0.000 0.593 413 A CA -0.540 51.596 52.037 0.165 0.000 0.401 413 A CB -0.724 18.358 19.000 0.137 0.000 2.825 413 A HN 0.353 nan 8.150 nan 0.000 0.490 414 E N -0.057 120.199 120.200 0.094 0.000 2.351 414 E HA 0.635 4.987 4.350 0.003 0.000 0.255 414 E C 0.738 177.365 176.600 0.045 0.000 1.188 414 E CA 0.849 57.288 56.400 0.066 0.000 0.940 414 E CB 0.944 30.674 29.700 0.050 0.000 1.094 414 E HN 2.456 nan 8.360 nan 0.000 0.474 415 G N 0.580 109.394 108.800 0.023 0.000 2.525 415 G HA2 -0.160 3.802 3.960 0.003 0.000 0.685 415 G HA3 -0.160 3.802 3.960 0.003 0.000 0.685 415 G C -0.160 174.726 174.900 -0.025 0.000 1.290 415 G CA -0.270 44.830 45.100 -0.000 0.000 0.915 415 G HN 0.403 nan 8.290 nan 0.000 0.548 416 E N -1.030 119.140 120.200 -0.049 0.000 2.481 416 E HA 0.346 4.698 4.350 0.003 0.000 0.198 416 E C 1.086 177.599 176.600 -0.146 0.000 1.027 416 E CA 0.839 57.189 56.400 -0.083 0.000 0.900 416 E CB 0.198 29.860 29.700 -0.062 0.000 0.993 416 E HN 1.019 nan 8.360 nan 0.000 0.482 417 c N -1.636 116.880 118.600 -0.141 0.000 3.154 417 c HA 0.616 5.188 4.570 0.003 0.000 0.312 417 c C -0.958 173.059 174.090 -0.122 0.000 1.349 417 c CA -1.416 54.795 56.329 -0.196 0.000 1.518 417 c CB 0.339 42.780 42.510 -0.115 0.000 1.934 417 c HN -0.011 nan 8.230 nan 0.000 0.462 418 Y N 0.750 121.017 120.300 -0.055 0.000 2.326 418 Y HA 0.571 5.122 4.550 0.002 0.000 0.337 418 Y C 0.839 176.660 175.900 -0.131 0.000 1.023 418 Y CA -0.523 57.534 58.100 -0.072 0.000 1.143 418 Y CB 0.616 39.055 38.460 -0.035 0.000 1.183 418 Y HN 0.728 nan 8.280 nan 0.000 0.485 419 R N 2.800 123.306 120.500 0.010 0.000 2.210 419 R HA 0.598 4.940 4.340 0.003 0.000 0.338 419 R C -0.268 175.868 176.300 -0.273 0.000 1.062 419 R CA -0.453 55.557 56.100 -0.150 0.000 0.902 419 R CB 0.200 30.429 30.300 -0.118 0.000 1.050 419 R HN 0.836 nan 8.270 nan 0.000 0.461 420 A N 4.052 126.618 122.820 -0.423 0.000 2.498 420 A HA 0.268 4.590 4.320 0.003 0.000 0.239 420 A C -0.378 176.959 177.584 -0.411 0.000 1.068 420 A CA -0.221 51.419 52.037 -0.661 0.000 0.766 420 A CB 0.176 18.351 19.000 -1.375 0.000 1.003 420 A HN 0.884 nan 8.150 nan 0.000 0.497 421 c N 0.548 118.886 118.600 -0.437 0.000 3.080 421 c HA 0.921 5.492 4.570 0.003 0.000 0.307 421 c C -0.669 173.167 174.090 -0.423 0.000 1.311 421 c CA -0.530 55.427 56.329 -0.619 0.000 1.533 421 c CB 1.146 42.731 42.510 -1.542 0.000 1.970 421 c HN 1.027 nan 8.230 nan 0.000 0.467 422 F N -0.326 119.356 119.950 -0.446 0.000 2.741 422 F HA 0.810 5.339 4.527 0.003 0.000 0.313 422 F C -1.327 174.436 175.800 -0.062 0.000 1.153 422 F CA -1.231 56.493 58.000 -0.460 0.000 0.931 422 F CB 0.857 39.166 39.000 -1.152 0.000 1.335 422 F HN 0.714 nan 8.300 nan 0.000 0.460 423 Y N -0.371 119.951 120.300 0.036 0.000 2.576 423 Y HA 0.892 5.443 4.550 0.002 0.000 0.346 423 Y C -1.955 173.946 175.900 0.002 0.000 1.018 423 Y CA -1.984 56.073 58.100 -0.070 0.000 1.050 423 Y CB 1.586 39.969 38.460 -0.129 0.000 1.280 423 Y HN 0.598 nan 8.280 nan 0.000 0.474 424 V N 2.024 121.936 119.914 -0.003 0.000 2.588 424 V HA 0.320 4.441 4.120 0.003 0.000 0.304 424 V C -0.594 175.578 176.094 0.130 0.000 1.042 424 V CA -1.004 61.241 62.300 -0.092 0.000 0.877 424 V CB 1.602 33.262 31.823 -0.271 0.000 0.996 424 V HN 0.892 nan 8.190 nan 0.000 0.425 425 E N 4.482 124.806 120.200 0.206 0.000 2.229 425 E HA 0.422 4.774 4.350 0.003 0.000 0.283 425 E C -1.234 175.458 176.600 0.153 0.000 1.030 425 E CA -0.536 55.984 56.400 0.200 0.000 0.836 425 E CB 0.985 30.830 29.700 0.241 0.000 1.068 425 E HN 0.635 nan 8.360 nan 0.000 0.401 426 L N 7.055 128.357 121.223 0.132 0.000 2.321 426 L HA 0.384 4.726 4.340 0.003 0.000 0.272 426 L C -0.054 176.903 176.870 0.144 0.000 1.050 426 L CA -0.572 54.363 54.840 0.160 0.000 0.893 426 L CB 0.330 42.482 42.059 0.156 0.000 1.272 426 L HN 0.516 nan 8.230 nan 0.000 0.435 427 I N 3.668 124.317 120.570 0.132 0.000 2.496 427 I HA 0.213 4.384 4.170 0.003 0.000 0.285 427 I C 0.299 176.452 176.117 0.060 0.000 1.080 427 I CA -0.059 61.277 61.300 0.060 0.000 1.404 427 I CB 0.351 38.336 38.000 -0.025 0.000 1.403 427 I HN 0.496 nan 8.210 nan 0.000 0.539 428 R N 4.005 124.550 120.500 0.074 0.000 2.807 428 R HA 0.780 5.121 4.340 0.003 0.000 0.276 428 R C 0.157 176.450 176.300 -0.011 0.000 0.979 428 R CA -0.450 55.700 56.100 0.082 0.000 0.928 428 R CB 1.493 31.935 30.300 0.238 0.000 1.191 428 R HN 0.901 nan 8.270 nan 0.000 0.471 429 G N 1.604 110.208 108.800 -0.326 0.000 2.484 429 G HA2 -0.244 3.718 3.960 0.003 0.000 0.225 429 G HA3 -0.244 3.718 3.960 0.003 0.000 0.225 429 G C -0.858 173.773 174.900 -0.449 0.000 1.250 429 G CA -0.670 44.053 45.100 -0.628 0.000 0.926 429 G HN 0.503 nan 8.290 nan 0.000 0.581 430 R N 1.649 121.918 120.500 -0.385 0.000 2.594 430 R HA 0.353 4.695 4.340 0.003 0.000 0.272 430 R C -1.084 175.056 176.300 -0.265 0.000 1.074 430 R CA -0.642 55.269 56.100 -0.315 0.000 1.105 430 R CB 0.952 31.095 30.300 -0.262 0.000 1.008 430 R HN 0.439 nan 8.270 nan 0.000 0.472 431 P HA -0.006 nan 4.420 nan 0.000 0.239 431 P C 0.078 177.192 177.300 -0.310 0.000 1.188 431 P CA 0.657 63.602 63.100 -0.258 0.000 0.794 431 P CB 0.488 32.074 31.700 -0.190 0.000 0.937 432 K N 0.818 120.953 120.400 -0.442 0.000 2.148 432 K HA -0.021 4.301 4.320 0.003 0.000 0.204 432 K C 0.718 177.122 176.600 -0.327 0.000 1.050 432 K CA 0.935 56.926 56.287 -0.493 0.000 0.942 432 K CB -0.108 31.709 32.500 -1.138 0.000 0.724 432 K HN 0.430 nan 8.250 nan 0.000 0.446 433 E N 1.856 121.837 120.200 -0.364 0.000 2.751 433 E HA 0.027 4.378 4.350 0.003 0.000 0.219 433 E C -0.635 175.742 176.600 -0.372 0.000 1.060 433 E CA -0.211 56.025 56.400 -0.274 0.000 0.893 433 E CB 0.609 30.164 29.700 -0.242 0.000 1.300 433 E HN 0.157 nan 8.360 nan 0.000 0.433 434 D N 1.053 121.253 120.400 -0.334 0.000 2.336 434 D HA -0.077 4.565 4.640 0.003 0.000 0.229 434 D C 0.976 176.980 176.300 -0.494 0.000 1.061 434 D CA 0.125 53.869 54.000 -0.426 0.000 0.875 434 D CB 0.187 40.764 40.800 -0.371 0.000 0.904 434 D HN 0.117 nan 8.370 nan 0.000 0.525 435 K N 0.030 120.197 120.400 -0.387 0.000 2.288 435 K HA 0.020 4.342 4.320 0.003 0.000 0.201 435 K C 0.789 177.138 176.600 -0.418 0.000 1.048 435 K CA 0.613 56.698 56.287 -0.337 0.000 0.956 435 K CB 0.268 32.653 32.500 -0.192 0.000 0.746 435 K HN 0.267 nan 8.250 nan 0.000 0.461 436 V N -3.345 116.239 119.914 -0.549 0.000 2.850 436 V HA 0.260 4.381 4.120 0.003 0.000 0.315 436 V C -0.006 175.678 176.094 -0.683 0.000 1.064 436 V CA -0.996 60.933 62.300 -0.619 0.000 0.979 436 V CB 1.128 32.282 31.823 -1.115 0.000 1.039 436 V HN 0.192 nan 8.190 nan 0.000 0.452 437 W N 1.081 122.177 121.300 -0.340 0.000 3.290 437 W HA 0.338 4.999 4.660 0.002 0.000 0.287 437 W C 0.758 177.215 176.519 -0.104 0.000 1.288 437 W CA -0.549 56.691 57.345 -0.176 0.000 1.725 437 W CB 0.292 29.725 29.460 -0.046 0.000 1.103 437 W HN 0.791 nan 8.180 nan 0.000 0.670 438 W N -0.373 120.970 121.300 0.070 0.000 2.594 438 W HA 0.783 5.445 4.660 0.003 0.000 0.365 438 W C -0.770 175.690 176.519 -0.097 0.000 1.196 438 W CA -0.957 56.379 57.345 -0.014 0.000 1.258 438 W CB 0.256 29.697 29.460 -0.032 0.000 1.405 438 W HN -0.528 nan 8.180 nan 0.000 0.640 439 T N 1.355 116.154 114.554 0.408 0.000 2.991 439 T HA 0.402 4.753 4.350 0.003 0.000 0.303 439 T C -0.945 173.922 174.700 0.277 0.000 1.015 439 T CA -0.218 62.028 62.100 0.243 0.000 1.007 439 T CB 2.047 70.931 68.868 0.026 0.000 1.034 439 T HN 0.534 nan 8.240 nan 0.000 0.446 440 S N 2.106 117.971 115.700 0.275 0.000 2.929 440 S HA 0.817 5.288 4.470 0.003 0.000 0.311 440 S C -1.796 172.839 174.600 0.059 0.000 1.213 440 S CA -0.713 57.523 58.200 0.061 0.000 0.908 440 S CB 1.268 64.369 63.200 -0.164 0.000 1.287 440 S HN 0.950 nan 8.310 nan 0.000 0.594 441 N N -0.352 118.353 118.700 0.008 0.000 3.116 441 N HA 0.399 5.141 4.740 0.003 0.000 0.244 441 N C -1.455 174.074 175.510 0.032 0.000 1.485 441 N CA -0.320 52.754 53.050 0.041 0.000 0.884 441 N CB 1.134 39.643 38.487 0.036 0.000 1.415 441 N HN 0.717 nan 8.380 nan 0.000 0.524 442 S N -0.459 115.280 115.700 0.065 0.000 2.745 442 S HA 0.824 5.295 4.470 0.003 0.000 0.306 442 S C -0.609 174.025 174.600 0.055 0.000 1.137 442 S CA -0.754 57.490 58.200 0.073 0.000 0.900 442 S CB 1.337 64.596 63.200 0.097 0.000 1.176 442 S HN 0.553 nan 8.310 nan 0.000 0.520 443 I N 0.663 121.248 120.570 0.025 0.000 2.647 443 I HA 0.665 4.836 4.170 0.003 0.000 0.295 443 I C -1.216 174.865 176.117 -0.059 0.000 1.078 443 I CA -1.094 60.148 61.300 -0.098 0.000 1.048 443 I CB 2.142 39.843 38.000 -0.498 0.000 1.239 443 I HN 0.540 nan 8.210 nan 0.000 0.421 444 V N 4.996 124.877 119.914 -0.054 0.000 2.709 444 V HA 0.809 4.931 4.120 0.003 0.000 0.308 444 V C -0.710 175.311 176.094 -0.120 0.000 1.062 444 V CA -0.036 62.223 62.300 -0.068 0.000 0.901 444 V CB 2.234 34.042 31.823 -0.025 0.000 1.003 444 V HN 0.889 nan 8.190 nan 0.000 0.425 445 S N 7.609 123.228 115.700 -0.134 0.000 2.546 445 S HA 0.852 5.323 4.470 0.003 0.000 0.274 445 S C -1.047 173.393 174.600 -0.267 0.000 1.121 445 S CA -0.944 57.167 58.200 -0.148 0.000 0.887 445 S CB 2.079 65.416 63.200 0.228 0.000 1.094 445 S HN 0.732 nan 8.310 nan 0.000 0.474 446 M N 1.155 120.360 119.600 -0.658 0.000 2.658 446 M HA 0.643 5.125 4.480 0.003 0.000 0.295 446 M C -1.075 174.891 176.300 -0.557 0.000 1.248 446 M CA -0.447 54.505 55.300 -0.580 0.000 0.843 446 M CB 1.524 33.744 32.600 -0.634 0.000 1.749 446 M HN 0.823 nan 8.290 nan 0.000 0.464 447 c N 0.246 118.552 118.600 -0.489 0.000 3.080 447 c HA 0.703 5.274 4.570 0.003 0.000 0.307 447 c C 0.444 174.298 174.090 -0.393 0.000 1.311 447 c CA -0.742 55.325 56.329 -0.437 0.000 1.533 447 c CB 2.214 44.373 42.510 -0.585 0.000 1.970 447 c HN 1.005 nan 8.230 nan 0.000 0.467 448 S N 0.989 116.397 115.700 -0.487 0.000 2.592 448 S HA 0.616 5.087 4.470 0.003 0.000 0.271 448 S C -0.349 174.027 174.600 -0.375 0.000 1.326 448 S CA -0.262 57.430 58.200 -0.845 0.000 1.024 448 S CB 1.247 63.752 63.200 -1.157 0.000 0.921 448 S HN 0.935 nan 8.310 nan 0.000 0.527 449 S N -0.030 115.421 115.700 -0.416 0.000 2.542 449 S HA 0.530 5.001 4.470 0.003 0.000 0.293 449 S C 0.847 175.248 174.600 -0.330 0.000 1.089 449 S CA -0.176 57.897 58.200 -0.211 0.000 0.961 449 S CB 1.368 64.519 63.200 -0.082 0.000 1.062 449 S HN 0.990 nan 8.310 nan 0.000 0.483 450 T N 0.241 114.655 114.554 -0.234 0.000 3.100 450 T HA 0.229 4.581 4.350 0.003 0.000 0.253 450 T C 0.404 174.957 174.700 -0.244 0.000 1.118 450 T CA 0.115 62.070 62.100 -0.242 0.000 1.058 450 T CB -0.137 68.646 68.868 -0.140 0.000 0.953 450 T HN 0.492 nan 8.240 nan 0.000 0.515 451 E N 0.946 121.038 120.200 -0.181 0.000 2.351 451 E HA 0.372 4.724 4.350 0.003 0.000 0.255 451 E C -1.010 175.476 176.600 -0.190 0.000 1.188 451 E CA -0.834 55.529 56.400 -0.061 0.000 0.940 451 E CB 0.463 30.167 29.700 0.007 0.000 1.094 451 E HN 0.368 nan 8.360 nan 0.000 0.474 452 F N 1.125 121.088 119.950 0.023 0.000 2.334 452 F HA 0.263 4.792 4.527 0.003 0.000 0.343 452 F C 0.164 176.002 175.800 0.063 0.000 1.136 452 F CA -0.359 57.672 58.000 0.051 0.000 1.237 452 F CB 0.116 39.152 39.000 0.060 0.000 1.525 452 F HN -0.010 nan 8.300 nan 0.000 0.528 453 L N 1.525 122.842 121.223 0.158 0.000 2.439 453 L HA 0.411 4.753 4.340 0.003 0.000 0.269 453 L C 1.225 178.203 176.870 0.179 0.000 1.179 453 L CA -0.553 54.378 54.840 0.152 0.000 0.828 453 L CB 0.362 42.504 42.059 0.138 0.000 1.106 453 L HN 0.535 nan 8.230 nan 0.000 0.467 454 G N 1.390 110.278 108.800 0.148 0.000 2.544 454 G HA2 0.306 4.267 3.960 0.003 0.000 0.242 454 G HA3 0.306 4.267 3.960 0.003 0.000 0.242 454 G C -0.511 174.501 174.900 0.188 0.000 1.247 454 G CA -0.445 44.738 45.100 0.138 0.000 0.840 454 G HN 0.731 nan 8.290 nan 0.000 0.578 455 Q N -0.612 119.310 119.800 0.203 0.000 2.248 455 Q HA 0.632 4.974 4.340 0.003 0.000 0.263 455 Q C -1.388 174.784 176.000 0.286 0.000 1.007 455 Q CA -1.060 54.913 55.803 0.285 0.000 0.877 455 Q CB 2.324 31.239 28.738 0.296 0.000 1.315 455 Q HN 0.512 nan 8.270 nan 0.000 0.454 456 W N 1.826 123.188 121.300 0.103 0.000 3.032 456 W HA 0.355 5.017 4.660 0.002 0.000 0.341 456 W C -1.665 174.733 176.519 -0.201 0.000 1.202 456 W CA -1.020 56.242 57.345 -0.139 0.000 1.132 456 W CB 1.765 30.989 29.460 -0.394 0.000 1.465 456 W HN 0.891 nan 8.180 nan 0.000 0.576 457 D N 0.400 120.634 120.400 -0.277 0.000 2.198 457 D HA 0.305 4.946 4.640 0.003 0.000 0.247 457 D C -1.257 174.595 176.300 -0.745 0.000 1.010 457 D CA -0.409 53.427 54.000 -0.273 0.000 0.880 457 D CB 1.541 42.266 40.800 -0.125 0.000 1.209 457 D HN 0.385 nan 8.370 nan 0.000 0.451 458 W N 1.887 123.135 121.300 -0.087 0.000 2.319 458 W HA 0.288 4.950 4.660 0.003 0.000 0.288 458 W C -2.211 174.272 176.519 -0.061 0.000 0.959 458 W CA -1.550 55.728 57.345 -0.112 0.000 1.784 458 W CB 1.204 30.659 29.460 -0.008 0.000 1.848 458 W HN 0.173 nan 8.180 nan 0.000 0.408 459 P HA 0.048 nan 4.420 nan 0.000 0.276 459 P C 0.594 177.955 177.300 0.103 0.000 1.261 459 P CA 0.042 63.179 63.100 0.061 0.000 0.800 459 P CB 1.716 33.403 31.700 -0.022 0.000 1.066 460 D N 0.376 120.846 120.400 0.118 0.000 2.092 460 D HA -0.125 4.516 4.640 0.003 0.000 0.193 460 D C 1.451 177.822 176.300 0.118 0.000 0.994 460 D CA 2.837 56.917 54.000 0.133 0.000 0.828 460 D CB -0.656 40.238 40.800 0.156 0.000 0.963 460 D HN 0.681 nan 8.370 nan 0.000 0.450 461 G N -0.962 107.895 108.800 0.094 0.000 2.194 461 G HA2 -0.144 3.818 3.960 0.003 0.000 0.236 461 G HA3 -0.144 3.818 3.960 0.003 0.000 0.236 461 G C 0.387 175.358 174.900 0.118 0.000 0.987 461 G CA 0.461 45.610 45.100 0.082 0.000 0.635 461 G HN 0.782 nan 8.290 nan 0.000 0.520 462 A N 0.230 123.148 122.820 0.164 0.000 2.302 462 A HA 0.690 5.012 4.320 0.003 0.000 0.285 462 A C 0.373 178.059 177.584 0.170 0.000 1.105 462 A CA -0.088 52.091 52.037 0.237 0.000 0.816 462 A CB 0.540 19.750 19.000 0.350 0.000 1.067 462 A HN 0.263 nan 8.150 nan 0.000 0.489 463 K N 2.695 123.166 120.400 0.117 0.000 2.292 463 K HA 0.254 4.575 4.320 0.003 0.000 0.270 463 K C 0.485 177.130 176.600 0.075 0.000 1.062 463 K CA -0.627 55.593 56.287 -0.111 0.000 0.916 463 K CB 0.996 33.072 32.500 -0.707 0.000 1.166 463 K HN 0.619 nan 8.250 nan 0.000 0.458 464 I N 3.009 123.657 120.570 0.131 0.000 2.194 464 I HA -0.326 3.846 4.170 0.003 0.000 0.246 464 I C 2.214 178.465 176.117 0.224 0.000 1.093 464 I CA 1.647 63.075 61.300 0.213 0.000 1.355 464 I CB -0.507 37.514 38.000 0.036 0.000 1.046 464 I HN 0.685 nan 8.210 nan 0.000 0.413 465 E N 0.705 120.933 120.200 0.048 0.000 2.147 465 E HA -0.282 4.070 4.350 0.003 0.000 0.199 465 E C 2.083 178.786 176.600 0.172 0.000 1.005 465 E CA 1.641 58.069 56.400 0.046 0.000 0.810 465 E CB -1.181 28.490 29.700 -0.048 0.000 0.736 465 E HN 0.451 nan 8.360 nan 0.000 0.460 466 Y N -0.103 120.271 120.300 0.123 0.000 2.333 466 Y HA -0.048 4.503 4.550 0.002 0.000 0.290 466 Y C 2.054 177.921 175.900 -0.053 0.000 1.144 466 Y CA 0.244 58.342 58.100 -0.004 0.000 1.228 466 Y CB -0.804 37.589 38.460 -0.112 0.000 0.985 466 Y HN -0.001 nan 8.280 nan 0.000 0.542 467 F N -0.804 119.314 119.950 0.279 0.000 2.789 467 F HA 0.076 4.605 4.527 0.002 0.000 0.300 467 F C 1.052 176.969 175.800 0.195 0.000 1.132 467 F CA -0.009 58.151 58.000 0.268 0.000 1.404 467 F CB -0.218 39.024 39.000 0.404 0.000 1.114 467 F HN -0.175 nan 8.300 nan 0.000 0.584 468 L N 0.000 121.391 121.223 0.279 0.000 2.949 468 L HA 0.000 4.342 4.340 0.003 0.000 0.249 468 L CA 0.000 54.948 54.840 0.179 0.000 0.813 468 L CB 0.000 42.129 42.059 0.117 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502