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 2qwc_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 KDNWQGSNRP 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 0.000 176.574 176.519 0.091 0.000 1.175 12 W CA 0.000 57.400 57.345 0.091 0.000 1.226 12 W CB 0.000 29.484 29.460 0.040 0.000 1.126 83 D N 0.294 120.692 120.400 -0.003 0.000 2.350 83 D HA 0.453 5.094 4.640 0.002 0.000 0.238 83 D C -0.622 175.717 176.300 0.064 0.000 0.989 83 D CA -0.474 53.503 54.000 -0.040 0.000 0.921 83 D CB 1.006 41.833 40.800 0.044 0.000 1.297 83 D HN -0.167 nan 8.370 nan 0.000 0.490 84 F N 1.258 121.293 119.950 0.142 0.000 2.529 84 F HA 0.080 4.609 4.527 0.003 0.000 0.365 84 F C 1.357 177.259 175.800 0.170 0.000 1.102 84 F CA -0.289 57.812 58.000 0.168 0.000 1.271 84 F CB -0.031 39.034 39.000 0.108 0.000 1.120 84 F HN 0.142 nan 8.300 nan 0.000 0.579 85 N N 2.646 121.628 118.700 0.471 0.000 2.518 85 N HA 0.116 4.857 4.740 0.002 0.000 0.266 85 N C -1.099 174.497 175.510 0.143 0.000 1.196 85 N CA -0.095 53.134 53.050 0.299 0.000 0.947 85 N CB 0.290 38.941 38.487 0.273 0.000 1.098 85 N HN 0.414 nan 8.380 nan 0.000 0.450 86 N N 2.760 121.516 118.700 0.094 0.000 2.284 86 N HA 0.274 5.015 4.740 0.002 0.000 0.300 86 N C -0.821 174.852 175.510 0.272 0.000 1.047 86 N CA -0.477 52.607 53.050 0.057 0.000 0.821 86 N CB 1.454 39.932 38.487 -0.016 0.000 1.337 86 N HN 0.459 nan 8.380 nan 0.000 0.482 87 L N 1.829 123.365 121.223 0.522 0.000 2.382 87 L HA 0.103 4.444 4.340 0.002 0.000 0.259 87 L C 1.644 178.705 176.870 0.318 0.000 1.291 87 L CA -0.031 55.066 54.840 0.427 0.000 1.176 87 L CB -0.883 41.350 42.059 0.291 0.000 1.373 87 L HN 0.660 nan 8.230 nan 0.000 0.426 88 T N -2.682 112.009 114.554 0.227 0.000 3.057 88 T HA 0.105 4.456 4.350 0.002 0.000 0.254 88 T C 0.816 175.472 174.700 -0.074 0.000 1.094 88 T CA -0.014 62.134 62.100 0.080 0.000 1.088 88 T CB 0.191 69.093 68.868 0.056 0.000 0.934 88 T HN 0.329 nan 8.240 nan 0.000 0.497 89 K N 0.827 121.035 120.400 -0.320 0.000 2.123 89 K HA 0.651 4.973 4.320 0.002 0.000 0.248 89 K C 0.439 176.835 176.600 -0.340 0.000 0.969 89 K CA -0.983 54.982 56.287 -0.535 0.000 0.882 89 K CB 1.468 33.329 32.500 -1.065 0.000 1.080 89 K HN 0.219 nan 8.250 nan 0.000 0.441 90 G N 0.740 109.419 108.800 -0.201 0.000 2.511 90 G HA2 0.418 4.380 3.960 0.002 0.000 0.316 90 G HA3 0.418 4.380 3.960 0.002 0.000 0.316 90 G C -0.351 174.530 174.900 -0.032 0.000 1.210 90 G CA -0.940 44.137 45.100 -0.039 0.000 0.969 90 G HN 0.362 nan 8.290 nan 0.000 0.492 91 L N -0.312 120.947 121.223 0.060 0.000 2.439 91 L HA 0.175 4.516 4.340 0.002 0.000 0.269 91 L C 0.476 177.317 176.870 -0.047 0.000 1.179 91 L CA -0.702 54.156 54.840 0.030 0.000 0.828 91 L CB 0.602 42.677 42.059 0.026 0.000 1.106 91 L HN 0.371 nan 8.230 nan 0.000 0.467 92 c N 0.967 119.510 118.600 -0.094 0.000 2.656 92 c HA 0.139 4.711 4.570 0.002 0.000 0.391 92 c C 1.015 175.017 174.090 -0.146 0.000 1.300 92 c CA -0.560 55.696 56.329 -0.121 0.000 2.302 92 c CB 0.219 42.641 42.510 -0.147 0.000 2.655 92 c HN 0.692 nan 8.230 nan 0.000 0.656 93 T N 3.080 117.559 114.554 -0.126 0.000 2.834 93 T HA 0.219 4.571 4.350 0.002 0.000 0.298 93 T C 0.036 174.597 174.700 -0.231 0.000 0.966 93 T CA 0.376 62.406 62.100 -0.116 0.000 1.141 93 T CB -0.140 68.686 68.868 -0.070 0.000 0.905 93 T HN 0.369 nan 8.240 nan 0.000 0.535 94 I N 4.354 124.777 120.570 -0.246 0.000 2.281 94 I HA 0.210 4.381 4.170 0.002 0.000 0.293 94 I C 1.079 176.986 176.117 -0.351 0.000 1.085 94 I CA -0.132 60.842 61.300 -0.544 0.000 1.257 94 I CB 0.246 37.728 38.000 -0.863 0.000 1.430 94 I HN 0.711 nan 8.210 nan 0.000 0.489 95 N N 3.003 121.379 118.700 -0.542 0.000 2.322 95 N HA 0.068 4.809 4.740 0.002 0.000 0.181 95 N C -0.056 175.107 175.510 -0.578 0.000 1.088 95 N CA -0.018 52.624 53.050 -0.680 0.000 0.885 95 N CB 0.500 38.191 38.487 -1.326 0.000 1.013 95 N HN 0.719 nan 8.380 nan 0.000 0.472 96 S N -1.269 114.026 115.700 -0.675 0.000 2.669 96 S HA 0.403 4.874 4.470 0.002 0.000 0.266 96 S C -2.320 171.747 174.600 -0.889 0.000 1.149 96 S CA -1.121 56.769 58.200 -0.518 0.000 0.842 96 S CB 0.863 63.992 63.200 -0.118 0.000 1.160 96 S HN 0.171 nan 8.310 nan 0.000 0.487 97 W N 1.842 123.053 121.300 -0.149 0.000 2.739 97 W HA 0.653 5.314 4.660 0.002 0.000 0.331 97 W C 0.128 176.640 176.519 -0.013 0.000 1.049 97 W CA -0.399 56.866 57.345 -0.134 0.000 1.234 97 W CB 1.305 30.746 29.460 -0.032 0.000 1.404 97 W HN 0.892 nan 8.180 nan 0.000 0.477 98 H N 1.246 120.405 119.070 0.149 0.000 2.567 98 H HA 0.588 5.145 4.556 0.002 0.000 0.345 98 H C -0.618 174.765 175.328 0.091 0.000 1.169 98 H CA -1.166 54.960 56.048 0.131 0.000 1.227 98 H CB 2.009 31.811 29.762 0.067 0.000 1.607 98 H HN 0.453 nan 8.280 nan 0.000 0.534 99 I N 2.811 123.492 120.570 0.186 0.000 2.618 99 I HA -0.079 4.093 4.170 0.002 0.000 0.284 99 I C 0.024 176.223 176.117 0.137 0.000 1.146 99 I CA 0.122 61.366 61.300 -0.094 0.000 1.425 99 I CB -0.097 37.712 38.000 -0.318 0.000 1.383 99 I HN 0.650 nan 8.210 nan 0.000 0.562 100 Y N 6.974 127.192 120.300 -0.136 0.000 2.576 100 Y HA 0.579 5.130 4.550 0.002 0.000 0.282 100 Y C 0.804 176.718 175.900 0.023 0.000 1.139 100 Y CA 0.727 58.833 58.100 0.010 0.000 1.265 100 Y CB 0.181 38.635 38.460 -0.010 0.000 1.376 100 Y HN 0.518 nan 8.280 nan 0.000 0.511 101 G N 0.468 109.282 108.800 0.023 0.000 2.718 101 G HA2 0.507 4.469 3.960 0.002 0.000 0.295 101 G HA3 0.507 4.469 3.960 0.002 0.000 0.295 101 G C -2.022 172.960 174.900 0.137 0.000 1.421 101 G CA -0.899 44.221 45.100 0.033 0.000 0.902 101 G HN 0.014 nan 8.290 nan 0.000 0.501 102 K N 0.435 120.941 120.400 0.176 0.000 2.575 102 K HA 0.254 4.576 4.320 0.002 0.000 0.255 102 K C -0.692 176.059 176.600 0.250 0.000 0.953 102 K CA -0.548 55.849 56.287 0.183 0.000 0.840 102 K CB 1.702 34.246 32.500 0.075 0.000 1.303 102 K HN 0.555 nan 8.250 nan 0.000 0.438 103 D N 2.599 123.209 120.400 0.349 0.000 2.389 103 D HA -0.027 4.614 4.640 0.002 0.000 0.206 103 D C -0.213 176.204 176.300 0.195 0.000 1.055 103 D CA 0.083 54.271 54.000 0.314 0.000 0.856 103 D CB 0.066 41.183 40.800 0.529 0.000 0.957 103 D HN 0.617 nan 8.370 nan 0.000 0.509 104 N N 0.454 119.258 118.700 0.173 0.000 2.716 104 N HA -0.236 4.506 4.740 0.002 0.000 0.250 104 N C 1.073 176.652 175.510 0.115 0.000 1.033 104 N CA 0.732 53.867 53.050 0.140 0.000 0.727 104 N CB -1.087 37.477 38.487 0.128 0.000 0.950 104 N HN 0.475 nan 8.380 nan 0.000 0.541 105 A N -0.145 122.739 122.820 0.106 0.000 1.908 105 A HA -0.122 4.199 4.320 0.002 0.000 0.218 105 A C 2.205 179.807 177.584 0.031 0.000 1.181 105 A CA 1.977 54.039 52.037 0.042 0.000 0.627 105 A CB -0.291 18.713 19.000 0.007 0.000 0.818 105 A HN 0.223 nan 8.150 nan 0.000 0.445 106 V N -0.295 119.658 119.914 0.066 0.000 2.358 106 V HA -0.244 3.878 4.120 0.002 0.000 0.246 106 V C 2.591 178.836 176.094 0.252 0.000 1.047 106 V CA 2.150 64.513 62.300 0.105 0.000 1.035 106 V CB -0.861 31.027 31.823 0.108 0.000 0.658 106 V HN 0.508 nan 8.190 nan 0.000 0.452 107 R N -0.124 120.499 120.500 0.204 0.000 2.082 107 R HA -0.111 4.230 4.340 0.002 0.000 0.234 107 R C 2.283 178.656 176.300 0.123 0.000 1.136 107 R CA 1.951 58.167 56.100 0.193 0.000 0.935 107 R CB -0.472 29.918 30.300 0.150 0.000 0.842 107 R HN 0.415 nan 8.270 nan 0.000 0.430 108 I N -0.180 120.441 120.570 0.085 0.000 2.286 108 I HA -0.169 4.002 4.170 0.002 0.000 0.248 108 I C 2.380 178.507 176.117 0.018 0.000 1.115 108 I CA 1.428 62.751 61.300 0.039 0.000 1.392 108 I CB -0.500 37.517 38.000 0.028 0.000 1.065 108 I HN 0.349 nan 8.210 nan 0.000 0.418 109 G N -0.059 108.761 108.800 0.034 0.000 2.559 109 G HA2 -0.225 3.736 3.960 0.002 0.000 0.216 109 G HA3 -0.225 3.736 3.960 0.002 0.000 0.216 109 G C 1.538 176.474 174.900 0.060 0.000 1.126 109 G CA 0.202 45.310 45.100 0.013 0.000 0.778 109 G HN 0.329 nan 8.290 nan 0.000 0.543 110 E N 0.801 121.027 120.200 0.044 0.000 2.204 110 E HA -0.142 4.209 4.350 0.002 0.000 0.195 110 E C 0.355 176.841 176.600 -0.190 0.000 0.990 110 E CA 1.095 57.335 56.400 -0.267 0.000 0.821 110 E CB 0.062 29.476 29.700 -0.478 0.000 0.750 110 E HN 0.419 nan 8.360 nan 0.000 0.477 111 D N -0.246 120.094 120.400 -0.101 0.000 2.940 111 D HA 0.119 4.761 4.640 0.002 0.000 0.366 111 D C -1.474 174.801 176.300 -0.042 0.000 1.446 111 D CA -0.064 53.887 54.000 -0.081 0.000 0.780 111 D CB 0.180 40.921 40.800 -0.099 0.000 1.206 111 D HN 0.054 nan 8.370 nan 0.000 0.454 112 S N -1.164 114.517 115.700 -0.031 0.000 2.595 112 S HA 0.315 4.787 4.470 0.002 0.000 0.270 112 S C -1.279 173.300 174.600 -0.036 0.000 1.145 112 S CA -1.060 57.131 58.200 -0.014 0.000 0.825 112 S CB 1.042 64.238 63.200 -0.007 0.000 1.107 112 S HN -0.111 nan 8.310 nan 0.000 0.461 113 D N 1.663 122.044 120.400 -0.031 0.000 2.600 113 D HA 0.326 4.967 4.640 0.002 0.000 0.226 113 D C -0.301 175.859 176.300 -0.234 0.000 1.119 113 D CA 0.163 54.084 54.000 -0.133 0.000 1.051 113 D CB 0.044 40.746 40.800 -0.163 0.000 1.106 113 D HN 0.387 nan 8.370 nan 0.000 0.491 114 V N 2.066 121.864 119.914 -0.194 0.000 2.407 114 V HA 0.204 4.326 4.120 0.002 0.000 0.278 114 V C 0.791 176.725 176.094 -0.266 0.000 1.037 114 V CA -0.840 61.313 62.300 -0.245 0.000 0.900 114 V CB 1.541 33.247 31.823 -0.195 0.000 0.983 114 V HN 0.239 nan 8.190 nan 0.000 0.459 115 L N 4.703 125.735 121.223 -0.318 0.000 2.426 115 L HA 0.278 4.619 4.340 0.002 0.000 0.271 115 L C 0.073 176.786 176.870 -0.262 0.000 1.169 115 L CA -0.238 54.435 54.840 -0.279 0.000 0.836 115 L CB 0.968 42.849 42.059 -0.297 0.000 1.112 115 L HN 0.352 nan 8.230 nan 0.000 0.465 116 V N 2.109 121.900 119.914 -0.205 0.000 2.614 116 V HA 0.287 4.409 4.120 0.002 0.000 0.291 116 V C 0.588 176.607 176.094 -0.125 0.000 1.049 116 V CA 0.025 62.218 62.300 -0.179 0.000 1.038 116 V CB 1.002 32.754 31.823 -0.118 0.000 0.980 116 V HN 1.021 nan 8.190 nan 0.000 0.481 117 T N 3.442 117.934 114.554 -0.104 0.000 2.696 117 T HA 0.831 5.182 4.350 0.002 0.000 0.291 117 T C -0.609 174.082 174.700 -0.015 0.000 1.095 117 T CA -1.018 61.051 62.100 -0.052 0.000 1.026 117 T CB 2.566 71.397 68.868 -0.062 0.000 1.390 117 T HN 0.595 nan 8.240 nan 0.000 0.513 118 R N -0.720 119.786 120.500 0.010 0.000 2.829 118 R HA 0.358 4.700 4.340 0.002 0.000 0.284 118 R C -1.413 174.904 176.300 0.028 0.000 1.006 118 R CA -0.739 55.355 56.100 -0.009 0.000 0.844 118 R CB 0.962 31.228 30.300 -0.056 0.000 1.309 118 R HN 0.913 nan 8.270 nan 0.000 0.494 119 E N -0.159 120.035 120.200 -0.009 0.000 2.252 119 E HA -0.155 4.196 4.350 0.002 0.000 0.218 119 E C -2.502 174.226 176.600 0.213 0.000 1.253 119 E CA 0.713 57.193 56.400 0.134 0.000 0.705 119 E CB -1.090 28.715 29.700 0.175 0.000 1.172 119 E HN 0.261 nan 8.360 nan 0.000 0.369 120 P HA 0.395 nan 4.420 nan 0.000 0.279 120 P C -0.562 176.541 177.300 -0.329 0.000 1.276 120 P CA -0.256 62.805 63.100 -0.065 0.000 0.801 120 P CB 0.797 32.424 31.700 -0.122 0.000 1.127 121 Y N -3.515 116.307 120.300 -0.796 0.000 2.895 121 Y HA 0.641 5.192 4.550 0.002 0.000 0.339 121 Y C -1.868 173.554 175.900 -0.796 0.000 1.363 121 Y CA -1.262 56.069 58.100 -1.281 0.000 1.085 121 Y CB 0.026 38.095 38.460 -0.651 0.000 1.500 121 Y HN 0.140 nan 8.280 nan 0.000 0.442 122 V N 0.801 120.405 119.914 -0.518 0.000 2.876 122 V HA 0.840 4.961 4.120 0.002 0.000 0.312 122 V C -0.781 175.087 176.094 -0.378 0.000 1.085 122 V CA -0.424 61.520 62.300 -0.594 0.000 0.945 122 V CB 1.622 32.651 31.823 -1.323 0.000 1.017 122 V HN 0.897 nan 8.190 nan 0.000 0.428 123 S N 1.263 116.865 115.700 -0.163 0.000 2.535 123 S HA 0.597 5.069 4.470 0.002 0.000 0.272 123 S C -1.079 173.613 174.600 0.153 0.000 1.149 123 S CA -0.365 57.824 58.200 -0.018 0.000 0.888 123 S CB 1.343 64.345 63.200 -0.330 0.000 1.110 123 S HN 0.854 nan 8.310 nan 0.000 0.463 124 c N 2.984 121.740 118.600 0.260 0.000 2.391 124 c HA 0.768 5.339 4.570 0.002 0.000 0.339 124 c C -0.085 174.048 174.090 0.072 0.000 1.205 124 c CA -0.628 55.852 56.329 0.250 0.000 1.937 124 c CB 0.857 43.621 42.510 0.423 0.000 2.341 124 c HN 0.871 nan 8.230 nan 0.000 0.516 125 D N 1.215 121.492 120.400 -0.205 0.000 2.384 125 D HA 0.377 5.018 4.640 0.002 0.000 0.250 125 D C -1.776 173.935 176.300 -0.983 0.000 1.029 125 D CA -1.681 51.874 54.000 -0.741 0.000 0.990 125 D CB 0.754 41.301 40.800 -0.421 0.000 1.175 125 D HN 0.137 nan 8.370 nan 0.000 0.532 126 P HA -0.076 nan 4.420 nan 0.000 0.219 126 P C 0.274 177.357 177.300 -0.362 0.000 1.146 126 P CA 1.155 63.617 63.100 -1.063 0.000 0.808 126 P CB 0.240 31.355 31.700 -0.976 0.000 0.779 127 D N -2.434 117.781 120.400 -0.308 0.000 2.469 127 D HA 0.095 4.736 4.640 0.002 0.000 0.213 127 D C 0.232 176.475 176.300 -0.095 0.000 1.135 127 D CA 0.087 54.002 54.000 -0.142 0.000 0.834 127 D CB 0.412 41.136 40.800 -0.126 0.000 1.009 127 D HN 0.176 nan 8.370 nan 0.000 0.507 128 E N -0.712 119.426 120.200 -0.103 0.000 2.388 128 E HA 0.374 4.726 4.350 0.002 0.000 0.282 128 E C -1.874 174.713 176.600 -0.022 0.000 1.026 128 E CA -0.756 55.608 56.400 -0.060 0.000 0.820 128 E CB 1.749 31.397 29.700 -0.087 0.000 1.226 128 E HN 0.034 nan 8.360 nan 0.000 0.432 129 c N 2.576 121.181 118.600 0.009 0.000 2.417 129 c HA 0.705 5.277 4.570 0.002 0.000 0.324 129 c C -0.242 173.808 174.090 -0.067 0.000 1.240 129 c CA -0.540 55.828 56.329 0.066 0.000 1.632 129 c CB 0.581 43.231 42.510 0.233 0.000 2.241 129 c HN 0.629 nan 8.230 nan 0.000 0.499 130 R N 1.224 121.688 120.500 -0.059 0.000 2.837 130 R HA 0.660 5.001 4.340 0.002 0.000 0.271 130 R C -1.272 174.883 176.300 -0.241 0.000 0.993 130 R CA -0.642 55.295 56.100 -0.271 0.000 0.931 130 R CB 1.355 31.438 30.300 -0.362 0.000 1.206 130 R HN 0.440 nan 8.270 nan 0.000 0.474 131 F N 1.137 120.539 119.950 -0.914 0.000 2.375 131 F HA 0.388 4.916 4.527 0.002 0.000 0.333 131 F C -0.050 174.779 175.800 -1.619 0.000 1.104 131 F CA -0.750 56.510 58.000 -1.234 0.000 1.149 131 F CB 0.505 38.511 39.000 -1.658 0.000 1.190 131 F HN 0.303 nan 8.300 nan 0.000 0.533 132 Y N -0.010 119.611 120.300 -1.131 0.000 2.545 132 Y HA 0.734 5.285 4.550 0.002 0.000 0.348 132 Y C -0.127 175.394 175.900 -0.632 0.000 1.002 132 Y CA -1.118 56.412 58.100 -0.950 0.000 1.039 132 Y CB 2.073 39.671 38.460 -1.437 0.000 1.271 132 Y HN 0.711 nan 8.280 nan 0.000 0.467 133 A N 1.008 123.806 122.820 -0.036 0.000 2.522 133 A HA 0.627 4.949 4.320 0.002 0.000 0.291 133 A C -2.385 175.283 177.584 0.140 0.000 1.039 133 A CA -0.895 51.216 52.037 0.123 0.000 0.643 133 A CB 0.803 19.983 19.000 0.299 0.000 1.310 133 A HN 0.636 nan 8.150 nan 0.000 0.436 134 L N 2.067 123.368 121.223 0.129 0.000 2.270 134 L HA 0.435 4.776 4.340 0.002 0.000 0.286 134 L C 0.938 177.845 176.870 0.061 0.000 1.059 134 L CA -0.337 54.567 54.840 0.106 0.000 0.839 134 L CB 1.257 43.398 42.059 0.137 0.000 1.221 134 L HN 0.772 nan 8.230 nan 0.000 0.431 135 S N 1.929 117.646 115.700 0.029 0.000 2.576 135 S HA 0.058 4.530 4.470 0.002 0.000 0.272 135 S C 0.797 175.411 174.600 0.023 0.000 1.352 135 S CA -0.188 58.003 58.200 -0.016 0.000 1.021 135 S CB 0.794 63.966 63.200 -0.047 0.000 0.887 135 S HN 0.617 nan 8.310 nan 0.000 0.542 136 Q N 1.536 121.343 119.800 0.012 0.000 2.219 136 Q HA 0.196 4.537 4.340 0.002 0.000 0.209 136 Q C 1.019 177.064 176.000 0.076 0.000 0.854 136 Q CA 0.560 56.401 55.803 0.064 0.000 0.960 136 Q CB 0.528 29.302 28.738 0.059 0.000 1.116 136 Q HN 1.152 nan 8.270 nan 0.000 0.500 137 G N 2.053 110.867 108.800 0.024 0.000 2.295 137 G HA2 -0.255 3.707 3.960 0.002 0.000 0.287 137 G HA3 -0.255 3.707 3.960 0.002 0.000 0.287 137 G C 0.030 174.895 174.900 -0.059 0.000 1.055 137 G CA 1.107 46.208 45.100 0.002 0.000 0.922 137 G HN 0.356 nan 8.290 nan 0.000 0.503 138 T N -1.473 113.039 114.554 -0.070 0.000 2.831 138 T HA 0.652 5.004 4.350 0.002 0.000 0.333 138 T C 0.303 174.944 174.700 -0.098 0.000 1.684 138 T CA 0.850 62.910 62.100 -0.068 0.000 1.049 138 T CB 0.874 69.746 68.868 0.006 0.000 1.518 138 T HN 1.371 nan 8.240 nan 0.000 0.491 139 T N 1.458 115.953 114.554 -0.098 0.000 2.849 139 T HA 0.516 4.868 4.350 0.002 0.000 0.284 139 T C 1.921 176.528 174.700 -0.155 0.000 1.004 139 T CA -0.654 61.362 62.100 -0.140 0.000 1.021 139 T CB 0.397 69.193 68.868 -0.120 0.000 1.013 139 T HN 0.546 nan 8.240 nan 0.000 0.527 140 I N 0.070 120.500 120.570 -0.234 0.000 2.202 140 I HA -0.088 4.084 4.170 0.002 0.000 0.242 140 I C 2.795 178.762 176.117 -0.249 0.000 1.091 140 I CA 0.859 61.909 61.300 -0.417 0.000 1.368 140 I CB -0.349 37.311 38.000 -0.567 0.000 1.058 140 I HN 0.460 nan 8.210 nan 0.000 0.410 141 R N 1.464 121.926 120.500 -0.063 0.000 2.235 141 R HA 0.106 4.447 4.340 0.002 0.000 0.213 141 R C 0.983 177.307 176.300 0.040 0.000 1.059 141 R CA 0.207 56.339 56.100 0.052 0.000 0.997 141 R CB -0.966 29.364 30.300 0.049 0.000 0.884 141 R HN 0.332 nan 8.270 nan 0.000 0.462 142 G N 0.732 109.535 108.800 0.005 0.000 2.491 142 G HA2 -0.036 3.926 3.960 0.002 0.000 0.238 142 G HA3 -0.036 3.926 3.960 0.002 0.000 0.238 142 G C 0.530 175.447 174.900 0.028 0.000 1.277 142 G CA -0.395 44.721 45.100 0.026 0.000 0.851 142 G HN 0.122 nan 8.290 nan 0.000 0.573 143 K N 0.220 120.603 120.400 -0.029 0.000 2.211 143 K HA -0.104 4.217 4.320 0.002 0.000 0.204 143 K C 1.618 178.121 176.600 -0.161 0.000 1.047 143 K CA 1.000 57.219 56.287 -0.114 0.000 0.935 143 K CB -0.036 32.338 32.500 -0.210 0.000 0.728 143 K HN 0.601 nan 8.250 nan 0.000 0.452 144 H N -0.020 119.036 119.070 -0.023 0.000 2.563 144 H HA 0.007 4.564 4.556 0.002 0.000 0.272 144 H C 1.978 177.312 175.328 0.009 0.000 1.005 144 H CA 1.063 57.091 56.048 -0.034 0.000 1.171 144 H CB 0.127 29.840 29.762 -0.081 0.000 1.351 144 H HN 0.259 nan 8.280 nan 0.000 0.602 145 S N 0.330 116.104 115.700 0.122 0.000 2.481 145 S HA -0.117 4.355 4.470 0.002 0.000 0.231 145 S C 1.099 175.837 174.600 0.231 0.000 0.996 145 S CA -0.124 58.165 58.200 0.149 0.000 0.942 145 S CB -0.233 63.031 63.200 0.105 0.000 0.768 145 S HN 0.190 nan 8.310 nan 0.000 0.520 146 N N 2.077 120.880 118.700 0.173 0.000 2.438 146 N HA 0.334 5.076 4.740 0.002 0.000 0.267 146 N C 1.020 176.622 175.510 0.153 0.000 1.222 146 N CA 1.285 54.434 53.050 0.166 0.000 0.930 146 N CB 0.126 38.594 38.487 -0.031 0.000 1.083 146 N HN 0.517 nan 8.380 nan 0.000 0.476 147 G N 2.054 110.975 108.800 0.201 0.000 2.179 147 G HA2 -0.290 3.672 3.960 0.002 0.000 0.220 147 G HA3 -0.290 3.672 3.960 0.002 0.000 0.220 147 G C 0.814 175.805 174.900 0.153 0.000 0.990 147 G CA 0.498 45.707 45.100 0.183 0.000 0.646 147 G HN 0.735 nan 8.290 nan 0.000 0.517 148 T N -0.668 113.975 114.554 0.148 0.000 3.155 148 T HA 0.190 4.541 4.350 0.002 0.000 0.264 148 T C 2.162 176.885 174.700 0.039 0.000 1.160 148 T CA 1.014 63.187 62.100 0.121 0.000 1.075 148 T CB 0.038 68.987 68.868 0.135 0.000 0.921 148 T HN 0.642 nan 8.240 nan 0.000 0.533 149 I N 0.614 121.142 120.570 -0.070 0.000 2.493 149 I HA -0.089 4.082 4.170 0.002 0.000 0.254 149 I C 0.603 176.611 176.117 -0.181 0.000 1.160 149 I CA 0.661 61.863 61.300 -0.164 0.000 1.445 149 I CB -0.150 37.696 38.000 -0.256 0.000 1.086 149 I HN 0.304 nan 8.210 nan 0.000 0.433 150 H N 1.950 121.029 119.070 0.015 0.000 2.815 150 H HA 0.003 4.560 4.556 0.002 0.000 0.350 150 H C 0.442 175.756 175.328 -0.024 0.000 1.080 150 H CA 0.158 56.200 56.048 -0.012 0.000 1.433 150 H CB 0.786 30.545 29.762 -0.004 0.000 1.432 150 H HN 0.277 nan 8.280 nan 0.000 0.592 151 D N 2.287 122.728 120.400 0.068 0.000 2.213 151 D HA -0.017 4.624 4.640 0.002 0.000 0.205 151 D C 0.303 176.564 176.300 -0.066 0.000 0.961 151 D CA 0.983 54.979 54.000 -0.006 0.000 0.853 151 D CB 0.693 41.465 40.800 -0.045 0.000 0.967 151 D HN 0.417 nan 8.370 nan 0.000 0.496 152 R N 0.264 120.647 120.500 -0.196 0.000 2.483 152 R HA 0.470 4.811 4.340 0.002 0.000 0.303 152 R C -0.597 175.570 176.300 -0.221 0.000 0.987 152 R CA -0.349 55.499 56.100 -0.419 0.000 0.881 152 R CB 2.171 31.767 30.300 -1.173 0.000 1.177 152 R HN -0.025 nan 8.270 nan 0.000 0.451 153 S N 1.206 116.883 115.700 -0.038 0.000 2.671 153 S HA 0.190 4.661 4.470 0.002 0.000 0.277 153 S C 0.110 174.613 174.600 -0.162 0.000 1.165 153 S CA -0.963 57.167 58.200 -0.116 0.000 0.822 153 S CB 1.935 65.098 63.200 -0.061 0.000 1.150 153 S HN 0.495 nan 8.310 nan 0.000 0.479 154 Q N -0.402 119.062 119.800 -0.561 0.000 2.482 154 Q HA 0.227 4.569 4.340 0.002 0.000 0.209 154 Q C -0.157 175.501 176.000 -0.570 0.000 0.961 154 Q CA 0.897 56.386 55.803 -0.523 0.000 0.945 154 Q CB -0.447 27.977 28.738 -0.523 0.000 1.012 154 Q HN 0.760 nan 8.270 nan 0.000 0.515 155 Y N -0.676 119.661 120.300 0.062 0.000 2.485 155 Y HA 0.286 4.837 4.550 0.002 0.000 0.260 155 Y C 0.306 176.224 175.900 0.030 0.000 1.173 155 Y CA -0.491 57.624 58.100 0.025 0.000 1.252 155 Y CB 0.159 38.618 38.460 -0.001 0.000 1.123 155 Y HN -0.117 nan 8.280 nan 0.000 0.524 156 R N 1.124 121.678 120.500 0.090 0.000 2.532 156 R HA 0.813 5.155 4.340 0.002 0.000 0.272 156 R C -0.537 175.794 176.300 0.051 0.000 1.032 156 R CA -0.531 55.627 56.100 0.097 0.000 1.089 156 R CB 1.321 31.712 30.300 0.152 0.000 1.098 156 R HN 0.137 nan 8.270 nan 0.000 0.526 157 A N 1.585 124.425 122.820 0.034 0.000 2.594 157 A HA 0.322 4.644 4.320 0.002 0.000 0.296 157 A C -1.678 175.905 177.584 -0.001 0.000 1.061 157 A CA -0.784 51.247 52.037 -0.010 0.000 0.689 157 A CB 1.337 20.314 19.000 -0.038 0.000 1.280 157 A HN 0.540 nan 8.150 nan 0.000 0.406 158 L N 3.011 124.220 121.223 -0.023 0.000 2.360 158 L HA 0.699 5.040 4.340 0.002 0.000 0.276 158 L C -0.241 176.615 176.870 -0.024 0.000 1.121 158 L CA 0.213 55.062 54.840 0.015 0.000 0.845 158 L CB -0.085 41.991 42.059 0.029 0.000 1.143 158 L HN 0.582 nan 8.230 nan 0.000 0.452 159 I N 2.018 122.596 120.570 0.014 0.000 2.740 159 I HA 0.871 5.042 4.170 0.002 0.000 0.303 159 I C -0.360 175.729 176.117 -0.047 0.000 1.044 159 I CA -0.600 60.699 61.300 -0.002 0.000 1.064 159 I CB 2.182 40.203 38.000 0.036 0.000 1.249 159 I HN 0.658 nan 8.210 nan 0.000 0.433 160 S N 2.578 118.166 115.700 -0.186 0.000 2.599 160 S HA 0.889 5.361 4.470 0.002 0.000 0.287 160 S C -1.335 173.204 174.600 -0.103 0.000 1.105 160 S CA -0.586 57.258 58.200 -0.593 0.000 0.899 160 S CB 1.620 64.043 63.200 -1.295 0.000 1.100 160 S HN 1.068 nan 8.310 nan 0.000 0.482 161 W N -1.389 119.677 121.300 -0.389 0.000 3.066 161 W HA 0.705 5.367 4.660 0.003 0.000 0.330 161 W C -3.643 172.714 176.519 -0.270 0.000 1.253 161 W CA -2.158 55.031 57.345 -0.261 0.000 1.187 161 W CB -0.334 29.012 29.460 -0.189 0.000 1.434 161 W HN 0.501 nan 8.180 nan 0.000 0.572 162 P HA 0.014 nan 4.420 nan 0.000 0.266 162 P C -0.099 176.922 177.300 -0.465 0.000 1.195 162 P CA 0.062 63.019 63.100 -0.239 0.000 0.768 162 P CB 0.473 32.102 31.700 -0.119 0.000 0.838 163 L N 3.790 124.655 121.223 -0.595 0.000 2.640 163 L HA -0.127 4.214 4.340 0.002 0.000 0.280 163 L C 0.753 177.105 176.870 -0.864 0.000 1.229 163 L CA 1.536 55.800 54.840 -0.962 0.000 0.919 163 L CB -0.872 40.808 42.059 -0.632 0.000 1.168 163 L HN 0.549 nan 8.230 nan 0.000 0.496 164 S N 1.067 115.962 115.700 -1.342 0.000 2.929 164 S HA -0.209 4.263 4.470 0.002 0.000 0.271 164 S C 0.734 175.263 174.600 -0.120 0.000 1.295 164 S CA 1.213 59.115 58.200 -0.496 0.000 1.277 164 S CB -1.329 61.702 63.200 -0.281 0.000 1.557 164 S HN 0.778 nan 8.310 nan 0.000 0.666 165 S N 2.466 118.116 115.700 -0.082 0.000 2.632 165 S HA 0.528 4.999 4.470 0.002 0.000 0.267 165 S C -2.054 172.720 174.600 0.290 0.000 1.276 165 S CA -0.897 57.362 58.200 0.100 0.000 0.998 165 S CB 0.839 64.103 63.200 0.106 0.000 0.953 165 S HN 0.286 nan 8.310 nan 0.000 0.547 166 P HA 0.306 nan 4.420 nan 0.000 0.279 166 P C -2.875 174.049 177.300 -0.626 0.000 1.252 166 P CA -2.313 60.739 63.100 -0.081 0.000 0.811 166 P CB -0.143 31.504 31.700 -0.089 0.000 1.035 167 P HA 0.053 nan 4.420 nan 0.000 0.273 167 P C 0.026 176.885 177.300 -0.735 0.000 1.428 167 P CA 0.371 62.512 63.100 -1.598 0.000 0.995 167 P CB -0.482 29.949 31.700 -2.114 0.000 1.286 168 T N -0.986 113.262 114.554 -0.510 0.000 2.944 168 T HA 0.197 4.548 4.350 0.002 0.000 0.284 168 T C 1.096 175.542 174.700 -0.423 0.000 1.010 168 T CA -0.726 61.140 62.100 -0.391 0.000 1.025 168 T CB 0.669 69.385 68.868 -0.253 0.000 1.079 168 T HN -0.033 nan 8.240 nan 0.000 0.516 169 V N 2.973 122.534 119.914 -0.589 0.000 3.456 169 V HA -0.130 3.991 4.120 0.002 0.000 0.271 169 V C 2.184 177.980 176.094 -0.497 0.000 1.242 169 V CA 1.322 63.250 62.300 -0.620 0.000 1.209 169 V CB -2.831 28.471 31.823 -0.869 0.000 0.961 169 V HN 1.068 nan 8.190 nan 0.000 0.521 170 N N -0.460 118.240 118.700 -0.001 0.000 2.575 170 N HA -0.233 4.509 4.740 0.002 0.000 0.218 170 N C 0.486 175.990 175.510 -0.010 0.000 1.033 170 N CA 0.785 53.837 53.050 0.004 0.000 0.972 170 N CB -0.288 38.208 38.487 0.015 0.000 1.012 170 N HN 0.500 nan 8.380 nan 0.000 0.501 171 S N 0.392 116.050 115.700 -0.070 0.000 2.489 171 S HA 0.164 4.635 4.470 0.002 0.000 0.277 171 S C -0.080 174.493 174.600 -0.045 0.000 1.230 171 S CA -0.870 57.301 58.200 -0.047 0.000 1.053 171 S CB 1.488 64.596 63.200 -0.154 0.000 0.955 171 S HN 0.287 nan 8.310 nan 0.000 0.488 172 R N 3.258 123.735 120.500 -0.037 0.000 2.255 172 R HA 0.377 4.718 4.340 0.002 0.000 0.326 172 R C -1.201 175.040 176.300 -0.099 0.000 0.986 172 R CA -0.438 55.618 56.100 -0.073 0.000 0.847 172 R CB 0.602 30.850 30.300 -0.088 0.000 1.111 172 R HN 0.443 nan 8.270 nan 0.000 0.452 173 V N 5.613 125.461 119.914 -0.110 0.000 2.470 173 V HA 0.032 4.154 4.120 0.002 0.000 0.276 173 V C 1.030 176.991 176.094 -0.222 0.000 1.040 173 V CA 0.027 62.241 62.300 -0.145 0.000 1.008 173 V CB 1.355 33.097 31.823 -0.135 0.000 0.990 173 V HN 0.836 nan 8.190 nan 0.000 0.477 174 E N 2.856 122.911 120.200 -0.242 0.000 2.140 174 E HA 0.082 4.434 4.350 0.002 0.000 0.191 174 E C 0.486 176.661 176.600 -0.708 0.000 0.973 174 E CA 0.913 57.109 56.400 -0.339 0.000 0.829 174 E CB 0.345 29.954 29.700 -0.153 0.000 0.781 174 E HN 0.927 nan 8.360 nan 0.000 0.466 175 c N -1.135 117.127 118.600 -0.563 0.000 3.176 175 c HA 0.479 5.051 4.570 0.002 0.000 0.343 175 c C -1.019 172.912 174.090 -0.265 0.000 1.332 175 c CA -1.404 54.534 56.329 -0.652 0.000 1.200 175 c CB 0.472 42.494 42.510 -0.814 0.000 1.440 175 c HN 0.011 nan 8.230 nan 0.000 0.458 176 I N 2.423 122.907 120.570 -0.143 0.000 2.353 176 I HA 0.802 4.973 4.170 0.002 0.000 0.293 176 I C 0.862 176.921 176.117 -0.096 0.000 0.992 176 I CA 1.173 62.429 61.300 -0.074 0.000 1.268 176 I CB 0.514 38.503 38.000 -0.019 0.000 1.387 176 I HN 1.504 nan 8.210 nan 0.000 0.478 177 G N 6.391 115.127 108.800 -0.106 0.000 2.337 177 G HA2 0.115 4.077 3.960 0.002 0.000 0.298 177 G HA3 0.115 4.077 3.960 0.002 0.000 0.298 177 G C -0.957 173.892 174.900 -0.085 0.000 1.335 177 G CA -0.601 44.355 45.100 -0.240 0.000 0.875 177 G HN 0.647 nan 8.290 nan 0.000 0.579 178 W N -0.109 121.198 121.300 0.012 0.000 2.653 178 W HA 0.632 5.293 4.660 0.003 0.000 0.391 178 W C 0.018 176.562 176.519 0.042 0.000 0.962 178 W CA 0.040 57.398 57.345 0.021 0.000 1.900 178 W CB 0.383 29.846 29.460 0.005 0.000 1.176 178 W HN 0.938 nan 8.180 nan 0.000 0.582 179 S N 1.763 117.577 115.700 0.190 0.000 2.543 179 S HA 0.556 5.027 4.470 0.002 0.000 0.273 179 S C -0.773 173.851 174.600 0.041 0.000 1.152 179 S CA 0.039 58.354 58.200 0.191 0.000 0.910 179 S CB 1.494 64.857 63.200 0.272 0.000 1.105 179 S HN 0.281 nan 8.310 nan 0.000 0.465 180 S N 2.260 117.996 115.700 0.060 0.000 2.656 180 S HA 0.885 5.356 4.470 0.002 0.000 0.273 180 S C -0.786 173.776 174.600 -0.063 0.000 1.168 180 S CA -0.338 57.878 58.200 0.026 0.000 0.817 180 S CB 1.617 64.889 63.200 0.119 0.000 1.146 180 S HN 1.053 nan 8.310 nan 0.000 0.475 181 T N -0.170 114.343 114.554 -0.068 0.000 2.802 181 T HA 0.762 5.114 4.350 0.002 0.000 0.311 181 T C -1.754 172.924 174.700 -0.037 0.000 1.405 181 T CA -0.043 61.952 62.100 -0.175 0.000 1.016 181 T CB 1.471 70.193 68.868 -0.243 0.000 1.352 181 T HN 1.455 nan 8.240 nan 0.000 0.498 182 S N 0.267 115.935 115.700 -0.053 0.000 2.558 182 S HA 0.706 5.177 4.470 0.002 0.000 0.277 182 S C -1.540 173.044 174.600 -0.027 0.000 1.143 182 S CA -0.280 57.909 58.200 -0.019 0.000 0.865 182 S CB 0.210 63.384 63.200 -0.043 0.000 1.102 182 S HN 1.512 nan 8.310 nan 0.000 0.454 183 c N 2.832 121.456 118.600 0.039 0.000 3.241 183 c HA 0.664 5.235 4.570 0.002 0.000 0.348 183 c C -1.078 173.131 174.090 0.198 0.000 1.180 183 c CA -0.882 55.521 56.329 0.124 0.000 1.273 183 c CB 0.809 43.399 42.510 0.134 0.000 1.620 183 c HN 1.002 nan 8.230 nan 0.000 0.510 184 H N 1.751 120.944 119.070 0.206 0.000 2.489 184 H HA 0.345 4.902 4.556 0.002 0.000 0.322 184 H C 0.047 175.605 175.328 0.384 0.000 1.091 184 H CA 0.697 56.860 56.048 0.192 0.000 1.291 184 H CB 1.913 31.653 29.762 -0.036 0.000 1.436 184 H HN 0.953 nan 8.280 nan 0.000 0.480 185 D N 2.081 122.700 120.400 0.365 0.000 2.339 185 D HA 0.126 4.768 4.640 0.002 0.000 0.217 185 D C 1.446 178.185 176.300 0.732 0.000 1.050 185 D CA 0.575 54.887 54.000 0.520 0.000 0.856 185 D CB 0.492 41.544 40.800 0.420 0.000 0.922 185 D HN 0.846 nan 8.370 nan 0.000 0.518 186 G N 0.353 109.696 108.800 0.905 0.000 2.339 186 G HA2 -0.308 3.653 3.960 0.002 0.000 0.209 186 G HA3 -0.308 3.653 3.960 0.002 0.000 0.209 186 G C 1.208 176.383 174.900 0.458 0.000 1.015 186 G CA 0.209 45.751 45.100 0.737 0.000 0.635 186 G HN 0.383 nan 8.290 nan 0.000 0.499 187 K N -0.623 119.981 120.400 0.340 0.000 2.172 187 K HA 0.391 4.712 4.320 0.002 0.000 0.203 187 K C 0.921 177.513 176.600 -0.013 0.000 1.040 187 K CA 1.294 57.653 56.287 0.120 0.000 0.974 187 K CB 0.532 33.020 32.500 -0.021 0.000 0.857 187 K HN 0.301 nan 8.250 nan 0.000 0.464 188 T N -0.567 113.770 114.554 -0.363 0.000 2.762 188 T HA 0.297 4.649 4.350 0.002 0.000 0.301 188 T C -1.822 172.297 174.700 -0.968 0.000 1.299 188 T CA -0.802 60.865 62.100 -0.722 0.000 1.005 188 T CB 1.725 70.262 68.868 -0.552 0.000 1.377 188 T HN 0.091 nan 8.240 nan 0.000 0.504 189 R N 1.774 121.882 120.500 -0.653 0.000 2.428 189 R HA 0.702 5.044 4.340 0.002 0.000 0.294 189 R C -0.558 175.682 176.300 -0.101 0.000 1.000 189 R CA -0.642 55.284 56.100 -0.291 0.000 0.960 189 R CB 1.137 31.401 30.300 -0.060 0.000 1.076 189 R HN 0.697 nan 8.270 nan 0.000 0.475 190 M N 2.990 122.644 119.600 0.091 0.000 2.294 190 M HA 0.351 4.833 4.480 0.002 0.000 0.335 190 M C -1.475 174.883 176.300 0.097 0.000 1.079 190 M CA -0.196 55.218 55.300 0.190 0.000 0.982 190 M CB 1.893 34.621 32.600 0.214 0.000 1.651 190 M HN 0.600 nan 8.290 nan 0.000 0.437 191 S N 5.518 121.287 115.700 0.116 0.000 2.526 191 S HA 0.718 5.190 4.470 0.002 0.000 0.293 191 S C -0.919 173.732 174.600 0.086 0.000 1.092 191 S CA -0.690 57.550 58.200 0.067 0.000 0.980 191 S CB 1.622 64.832 63.200 0.016 0.000 1.048 191 S HN 0.707 nan 8.310 nan 0.000 0.483 192 I N 1.742 122.331 120.570 0.032 0.000 2.466 192 I HA 0.482 4.653 4.170 0.002 0.000 0.289 192 I C -0.986 175.147 176.117 0.027 0.000 1.026 192 I CA -0.466 60.861 61.300 0.046 0.000 1.078 192 I CB 1.707 39.700 38.000 -0.012 0.000 1.249 192 I HN 0.501 nan 8.210 nan 0.000 0.429 193 c N 6.568 125.191 118.600 0.039 0.000 2.547 193 c HA 0.627 5.199 4.570 0.002 0.000 0.313 193 c C -0.087 173.930 174.090 -0.123 0.000 1.191 193 c CA -0.598 55.700 56.329 -0.051 0.000 1.474 193 c CB 1.530 43.995 42.510 -0.075 0.000 2.081 193 c HN 0.549 nan 8.230 nan 0.000 0.476 194 I N 3.134 123.525 120.570 -0.299 0.000 2.441 194 I HA 0.605 4.776 4.170 0.002 0.000 0.295 194 I C 0.311 175.786 176.117 -1.071 0.000 0.994 194 I CA 0.427 61.406 61.300 -0.536 0.000 1.144 194 I CB 1.675 39.362 38.000 -0.522 0.000 1.314 194 I HN 0.814 nan 8.210 nan 0.000 0.445 195 S N 3.863 119.048 115.700 -0.857 0.000 2.651 195 S HA 1.021 5.492 4.470 0.002 0.000 0.279 195 S C -0.447 173.988 174.600 -0.276 0.000 1.148 195 S CA -0.240 57.456 58.200 -0.841 0.000 0.837 195 S CB 2.305 65.282 63.200 -0.372 0.000 1.138 195 S HN 1.315 nan 8.310 nan 0.000 0.478 196 G N 0.463 109.358 108.800 0.158 0.000 2.355 196 G HA2 0.275 4.236 3.960 0.002 0.000 0.619 196 G HA3 0.275 4.236 3.960 0.002 0.000 0.619 196 G C -3.497 171.623 174.900 0.367 0.000 1.337 196 G CA -0.383 44.849 45.100 0.220 0.000 0.993 196 G HN 0.769 nan 8.290 nan 0.000 0.599 197 P HA 0.216 nan 4.420 nan 0.000 0.272 197 P C 0.515 177.870 177.300 0.092 0.000 1.240 197 P CA -0.325 62.828 63.100 0.089 0.000 0.791 197 P CB 0.667 32.388 31.700 0.036 0.000 0.978 198 N N 1.263 119.958 118.700 -0.008 0.000 2.094 198 N HA -0.181 4.560 4.740 0.002 0.000 0.191 198 N C 1.175 176.684 175.510 -0.001 0.000 1.023 198 N CA 1.646 54.677 53.050 -0.033 0.000 0.857 198 N CB -0.887 37.549 38.487 -0.085 0.000 1.013 198 N HN 0.580 nan 8.380 nan 0.000 0.426 199 N N -0.762 117.935 118.700 -0.004 0.000 2.270 199 N HA 0.033 4.774 4.740 0.002 0.000 0.198 199 N C -0.275 175.233 175.510 -0.003 0.000 1.117 199 N CA 0.176 53.220 53.050 -0.010 0.000 0.845 199 N CB 0.070 38.549 38.487 -0.013 0.000 0.980 199 N HN -0.048 nan 8.380 nan 0.000 0.486 200 N N -0.213 118.497 118.700 0.017 0.000 2.577 200 N HA 0.273 5.015 4.740 0.002 0.000 0.285 200 N C -1.172 174.351 175.510 0.021 0.000 1.658 200 N CA -0.164 52.892 53.050 0.010 0.000 0.865 200 N CB 0.995 39.489 38.487 0.012 0.000 1.419 200 N HN 0.351 nan 8.380 nan 0.000 0.495 201 A N 0.427 123.268 122.820 0.034 0.000 2.313 201 A HA 0.746 5.068 4.320 0.002 0.000 0.261 201 A C 0.327 177.863 177.584 -0.081 0.000 1.090 201 A CA -0.057 51.994 52.037 0.024 0.000 0.807 201 A CB 0.394 19.477 19.000 0.139 0.000 1.055 201 A HN 0.332 nan 8.150 nan 0.000 0.492 202 S N -0.915 114.705 115.700 -0.134 0.000 2.537 202 S HA 0.731 5.203 4.470 0.002 0.000 0.270 202 S C -0.640 173.861 174.600 -0.164 0.000 1.142 202 S CA -0.123 57.996 58.200 -0.136 0.000 0.870 202 S CB 1.290 64.438 63.200 -0.087 0.000 1.112 202 S HN 1.988 nan 8.310 nan 0.000 0.466 203 A N 1.252 123.990 122.820 -0.136 0.000 2.312 203 A HA 0.843 5.165 4.320 0.002 0.000 0.326 203 A C -0.229 177.327 177.584 -0.046 0.000 1.172 203 A CA -0.790 51.199 52.037 -0.080 0.000 0.821 203 A CB 1.175 20.157 19.000 -0.029 0.000 1.166 203 A HN 1.912 nan 8.150 nan 0.000 0.493 204 V N 3.635 123.557 119.914 0.014 0.000 2.483 204 V HA 0.656 4.777 4.120 0.002 0.000 0.297 204 V C -1.239 174.928 176.094 0.121 0.000 1.027 204 V CA -0.630 61.687 62.300 0.028 0.000 0.855 204 V CB 0.979 32.800 31.823 -0.003 0.000 0.995 204 V HN 0.635 nan 8.190 nan 0.000 0.424 205 I N 7.818 128.383 120.570 -0.008 0.000 2.312 205 I HA 0.442 4.614 4.170 0.002 0.000 0.291 205 I C -0.474 175.638 176.117 -0.009 0.000 1.031 205 I CA 0.199 61.481 61.300 -0.031 0.000 1.293 205 I CB 0.836 38.675 38.000 -0.267 0.000 1.403 205 I HN 0.606 nan 8.210 nan 0.000 0.484 206 W N 6.833 128.108 121.300 -0.042 0.000 2.496 206 W HA 0.528 5.189 4.660 0.002 0.000 0.327 206 W C -0.643 175.930 176.519 0.091 0.000 1.086 206 W CA -0.520 56.836 57.345 0.017 0.000 1.222 206 W CB 0.806 30.267 29.460 0.002 0.000 1.304 206 W HN 0.289 nan 8.180 nan 0.000 0.547 207 Y N 3.272 123.663 120.300 0.152 0.000 2.401 207 Y HA 0.223 4.774 4.550 0.002 0.000 0.330 207 Y C 0.330 176.284 175.900 0.090 0.000 1.071 207 Y CA -1.545 56.607 58.100 0.087 0.000 1.049 207 Y CB 1.208 39.694 38.460 0.043 0.000 1.239 207 Y HN 0.597 nan 8.280 nan 0.000 0.437 208 N N 4.073 122.532 118.700 -0.402 0.000 2.735 208 N HA -0.256 4.486 4.740 0.002 0.000 0.248 208 N C -0.198 175.300 175.510 -0.020 0.000 1.083 208 N CA 1.599 54.487 53.050 -0.270 0.000 0.703 208 N CB -0.659 37.670 38.487 -0.264 0.000 1.005 208 N HN 0.919 nan 8.380 nan 0.000 0.550 209 R N -2.861 117.692 120.500 0.089 0.000 3.875 209 R HA -0.248 4.093 4.340 0.002 0.000 0.321 209 R C -0.512 176.060 176.300 0.454 0.000 1.196 209 R CA 1.527 57.774 56.100 0.246 0.000 0.868 209 R CB -1.746 28.621 30.300 0.112 0.000 1.333 209 R HN 0.536 nan 8.270 nan 0.000 0.522 210 R N 0.546 121.242 120.500 0.328 0.000 2.686 210 R HA 0.396 4.737 4.340 0.002 0.000 0.286 210 R C -2.524 173.583 176.300 -0.322 0.000 0.969 210 R CA -2.111 54.013 56.100 0.041 0.000 0.898 210 R CB 2.140 32.440 30.300 -0.000 0.000 1.183 210 R HN -0.146 nan 8.270 nan 0.000 0.456 211 P HA 0.043 nan 4.420 nan 0.000 0.276 211 P C -0.129 176.910 177.300 -0.434 0.000 1.235 211 P CA -0.026 62.440 63.100 -1.057 0.000 0.772 211 P CB 1.475 32.473 31.700 -1.171 0.000 0.871 212 V N 2.298 122.043 119.914 -0.281 0.000 3.137 212 V HA 0.144 4.265 4.120 0.002 0.000 0.236 212 V C 0.848 176.889 176.094 -0.087 0.000 1.260 212 V CA 1.186 63.413 62.300 -0.121 0.000 1.244 212 V CB 0.266 32.074 31.823 -0.025 0.000 1.016 212 V HN 0.530 nan 8.190 nan 0.000 0.477 213 T N 0.858 115.362 114.554 -0.085 0.000 2.900 213 T HA 0.714 5.065 4.350 0.002 0.000 0.295 213 T C -1.314 173.356 174.700 -0.049 0.000 1.044 213 T CA -0.421 61.663 62.100 -0.026 0.000 0.995 213 T CB 2.614 71.526 68.868 0.072 0.000 1.072 213 T HN 0.211 nan 8.240 nan 0.000 0.473 214 E N 1.196 121.377 120.200 -0.032 0.000 2.293 214 E HA 0.675 5.027 4.350 0.002 0.000 0.270 214 E C -1.041 175.535 176.600 -0.040 0.000 0.879 214 E CA -0.546 55.826 56.400 -0.047 0.000 0.756 214 E CB 2.051 31.719 29.700 -0.054 0.000 1.208 214 E HN 0.473 nan 8.360 nan 0.000 0.428 215 I N 1.795 122.318 120.570 -0.078 0.000 2.468 215 I HA 0.302 4.473 4.170 0.002 0.000 0.285 215 I C -0.298 175.773 176.117 -0.076 0.000 1.039 215 I CA -0.695 60.547 61.300 -0.097 0.000 1.074 215 I CB 1.552 39.395 38.000 -0.260 0.000 1.228 215 I HN 0.410 nan 8.210 nan 0.000 0.436 216 N N 3.304 121.992 118.700 -0.020 0.000 2.513 216 N HA 0.108 4.849 4.740 0.002 0.000 0.274 216 N C 0.043 175.543 175.510 -0.016 0.000 1.189 216 N CA -0.140 52.896 53.050 -0.023 0.000 0.975 216 N CB 1.216 39.706 38.487 0.004 0.000 1.157 216 N HN 0.574 nan 8.380 nan 0.000 0.465 217 T N 1.990 116.477 114.554 -0.111 0.000 2.923 217 T HA -0.078 4.273 4.350 0.002 0.000 0.304 217 T C 0.913 175.570 174.700 -0.072 0.000 1.044 217 T CA 0.401 62.352 62.100 -0.249 0.000 1.141 217 T CB 0.021 68.772 68.868 -0.196 0.000 1.023 217 T HN 0.678 nan 8.240 nan 0.000 0.533 218 W N 3.346 124.593 121.300 -0.087 0.000 3.058 218 W HA 0.623 5.284 4.660 0.002 0.000 0.306 218 W C 1.248 177.744 176.519 -0.037 0.000 1.188 218 W CA 0.037 57.336 57.345 -0.077 0.000 1.651 218 W CB -0.056 29.324 29.460 -0.133 0.000 1.051 218 W HN 0.677 nan 8.180 nan 0.000 0.592 219 A N 0.899 123.632 122.820 -0.144 0.000 2.508 219 A HA 0.360 4.681 4.320 0.002 0.000 0.250 219 A C 1.219 178.760 177.584 -0.073 0.000 1.208 219 A CA -0.374 51.639 52.037 -0.040 0.000 0.960 219 A CB -0.213 18.769 19.000 -0.030 0.000 1.099 219 A HN 0.169 nan 8.150 nan 0.000 0.542 220 R N -0.175 120.259 120.500 -0.109 0.000 3.516 220 R HA -0.195 4.147 4.340 0.002 0.000 0.271 220 R C -0.352 175.910 176.300 -0.063 0.000 1.098 220 R CA 1.264 57.322 56.100 -0.070 0.000 0.732 220 R CB -2.587 27.696 30.300 -0.029 0.000 1.152 220 R HN 0.737 nan 8.270 nan 0.000 0.455 221 N N 0.403 119.048 118.700 -0.091 0.000 2.751 221 N HA 0.203 4.944 4.740 0.002 0.000 0.238 221 N C -0.355 175.120 175.510 -0.057 0.000 1.351 221 N CA -0.462 52.550 53.050 -0.062 0.000 0.751 221 N CB 0.534 38.992 38.487 -0.049 0.000 1.342 221 N HN 0.264 nan 8.380 nan 0.000 0.540 222 I N 1.450 122.007 120.570 -0.020 0.000 7.316 222 I HA -0.300 3.872 4.170 0.002 0.000 0.126 222 I C -0.146 176.023 176.117 0.088 0.000 1.806 222 I CA 0.136 61.467 61.300 0.051 0.000 2.125 222 I CB -0.918 37.059 38.000 -0.038 0.000 3.572 222 I HN 0.504 nan 8.210 nan 0.000 0.196 223 L N 6.445 127.688 121.223 0.035 0.000 2.578 223 L HA 0.235 4.576 4.340 0.002 0.000 0.279 223 L C 0.819 177.768 176.870 0.132 0.000 1.227 223 L CA 0.863 55.629 54.840 -0.125 0.000 0.900 223 L CB 0.195 42.084 42.059 -0.282 0.000 1.144 223 L HN 0.557 nan 8.230 nan 0.000 0.496 224 R N 2.495 123.074 120.500 0.132 0.000 2.710 224 R HA 0.678 5.019 4.340 0.002 0.000 0.270 224 R C -0.945 175.442 176.300 0.145 0.000 1.021 224 R CA -0.726 55.498 56.100 0.207 0.000 0.889 224 R CB 1.393 31.828 30.300 0.226 0.000 1.243 224 R HN 0.572 nan 8.270 nan 0.000 0.464 225 T N -1.150 113.432 114.554 0.047 0.000 2.573 225 T HA 0.172 4.524 4.350 0.002 0.000 0.259 225 T C 0.679 175.311 174.700 -0.114 0.000 0.886 225 T CA -0.334 61.676 62.100 -0.149 0.000 1.110 225 T CB 1.379 69.960 68.868 -0.479 0.000 1.421 225 T HN 0.644 nan 8.240 nan 0.000 0.523 226 Q N 0.151 119.828 119.800 -0.205 0.000 2.061 226 Q HA -0.073 4.269 4.340 0.002 0.000 0.204 226 Q C -0.018 175.906 176.000 -0.127 0.000 0.984 226 Q CA 1.570 57.272 55.803 -0.169 0.000 0.846 226 Q CB 0.015 28.618 28.738 -0.225 0.000 0.902 226 Q HN 0.615 nan 8.270 nan 0.000 0.421 227 E N -0.656 119.448 120.200 -0.160 0.000 3.413 227 E HA -0.152 4.200 4.350 0.002 0.000 0.300 227 E C -0.468 175.895 176.600 -0.395 0.000 0.891 227 E CA 1.155 57.495 56.400 -0.099 0.000 1.050 227 E CB -2.094 27.710 29.700 0.172 0.000 1.534 227 E HN 0.475 nan 8.360 nan 0.000 0.436 228 S N -1.344 113.925 115.700 -0.718 0.000 2.643 228 S HA 0.491 4.963 4.470 0.002 0.000 0.270 228 S C -0.280 173.830 174.600 -0.817 0.000 1.166 228 S CA -0.612 57.033 58.200 -0.925 0.000 0.815 228 S CB 2.183 65.323 63.200 -0.101 0.000 1.139 228 S HN 0.225 nan 8.310 nan 0.000 0.472 229 E N 0.022 119.964 120.200 -0.431 0.000 2.415 229 E HA 0.382 4.734 4.350 0.002 0.000 0.262 229 E C 0.470 177.012 176.600 -0.097 0.000 1.038 229 E CA -0.788 55.507 56.400 -0.174 0.000 0.921 229 E CB 0.056 29.775 29.700 0.032 0.000 0.950 229 E HN 0.818 nan 8.360 nan 0.000 0.438 230 c N 1.664 120.225 118.600 -0.064 0.000 2.517 230 c HA 0.781 5.352 4.570 0.002 0.000 0.357 230 c C 0.138 174.253 174.090 0.042 0.000 1.485 230 c CA -0.920 55.394 56.329 -0.025 0.000 2.148 230 c CB 0.065 42.567 42.510 -0.014 0.000 2.019 230 c HN 0.605 nan 8.230 nan 0.000 0.576 231 V N -0.470 119.475 119.914 0.051 0.000 2.841 231 V HA 0.558 4.680 4.120 0.002 0.000 0.310 231 V C -0.311 175.847 176.094 0.107 0.000 1.090 231 V CA -0.232 62.113 62.300 0.075 0.000 0.930 231 V CB 1.260 33.100 31.823 0.029 0.000 1.014 231 V HN 1.195 nan 8.190 nan 0.000 0.425 232 c N 2.809 121.496 118.600 0.145 0.000 2.562 232 c HA 0.752 5.323 4.570 0.002 0.000 0.332 232 c C -0.384 173.826 174.090 0.200 0.000 1.201 232 c CA -0.517 55.913 56.329 0.168 0.000 1.803 232 c CB 1.216 43.846 42.510 0.201 0.000 2.328 232 c HN 1.029 nan 8.230 nan 0.000 0.500 233 H N 2.251 121.357 119.070 0.060 0.000 3.096 233 H HA 0.188 4.746 4.556 0.003 0.000 0.335 233 H C -0.129 175.211 175.328 0.019 0.000 0.990 233 H CA 0.032 56.115 56.048 0.059 0.000 1.393 233 H CB 0.803 30.600 29.762 0.058 0.000 1.742 233 H HN 0.875 nan 8.280 nan 0.000 0.501 234 N N 3.369 121.869 118.700 -0.333 0.000 2.727 234 N HA -0.216 4.526 4.740 0.002 0.000 0.249 234 N C 1.069 176.305 175.510 -0.457 0.000 1.048 234 N CA 2.275 55.178 53.050 -0.245 0.000 0.714 234 N CB -1.247 37.087 38.487 -0.255 0.000 0.959 234 N HN 1.164 nan 8.380 nan 0.000 0.544 235 G N -3.047 105.337 108.800 -0.694 0.000 2.241 235 G HA2 -0.290 3.671 3.960 0.002 0.000 0.244 235 G HA3 -0.290 3.671 3.960 0.002 0.000 0.244 235 G C 0.022 174.661 174.900 -0.435 0.000 0.998 235 G CA 0.229 44.583 45.100 -1.245 0.000 0.621 235 G HN 0.844 nan 8.290 nan 0.000 0.519 236 V N 1.480 121.288 119.914 -0.177 0.000 2.408 236 V HA 0.462 4.583 4.120 0.002 0.000 0.267 236 V C 0.537 176.698 176.094 0.111 0.000 1.047 236 V CA -0.189 62.122 62.300 0.018 0.000 0.937 236 V CB 1.198 33.075 31.823 0.090 0.000 0.999 236 V HN 0.485 nan 8.190 nan 0.000 0.472 237 c N 7.579 126.275 118.600 0.160 0.000 2.301 237 c HA 0.447 5.018 4.570 0.002 0.000 0.313 237 c C -2.338 171.879 174.090 0.210 0.000 1.121 237 c CA -1.601 54.838 56.329 0.183 0.000 1.507 237 c CB 0.278 42.903 42.510 0.191 0.000 1.975 237 c HN 0.613 nan 8.230 nan 0.000 0.425 238 P HA 0.417 nan 4.420 nan 0.000 0.275 238 P C -0.628 176.660 177.300 -0.019 0.000 1.228 238 P CA 0.065 63.099 63.100 -0.111 0.000 0.786 238 P CB 0.818 32.373 31.700 -0.241 0.000 0.927 239 V N 3.140 123.055 119.914 0.001 0.000 2.808 239 V HA 0.293 4.414 4.120 0.002 0.000 0.308 239 V C -0.289 175.772 176.094 -0.056 0.000 1.099 239 V CA -0.754 61.537 62.300 -0.015 0.000 0.920 239 V CB 2.573 34.456 31.823 0.100 0.000 1.014 239 V HN 0.177 nan 8.190 nan 0.000 0.425 240 V N 4.582 124.389 119.914 -0.178 0.000 2.427 240 V HA 0.594 4.715 4.120 0.002 0.000 0.286 240 V C -0.692 175.311 176.094 -0.151 0.000 1.034 240 V CA -0.295 61.958 62.300 -0.078 0.000 0.893 240 V CB 1.243 33.012 31.823 -0.090 0.000 0.982 240 V HN 0.658 nan 8.190 nan 0.000 0.452 241 F N 1.514 121.555 119.950 0.150 0.000 2.579 241 F HA 0.754 5.283 4.527 0.002 0.000 0.324 241 F C 0.433 176.367 175.800 0.224 0.000 1.058 241 F CA -0.528 57.593 58.000 0.201 0.000 0.944 241 F CB 2.562 41.800 39.000 0.396 0.000 1.245 241 F HN 0.326 nan 8.300 nan 0.000 0.477 242 T N 0.820 115.579 114.554 0.342 0.000 2.916 242 T HA 0.391 4.743 4.350 0.002 0.000 0.298 242 T C -1.980 172.748 174.700 0.047 0.000 1.031 242 T CA -0.704 61.521 62.100 0.209 0.000 0.993 242 T CB 1.976 70.882 68.868 0.063 0.000 1.045 242 T HN 0.447 nan 8.240 nan 0.000 0.454 243 D N 0.574 120.961 120.400 -0.022 0.000 2.964 243 D HA 0.672 5.314 4.640 0.002 0.000 0.234 243 D C 0.109 176.356 176.300 -0.088 0.000 1.223 243 D CA 0.492 54.322 54.000 -0.284 0.000 0.889 243 D CB 1.789 41.957 40.800 -1.053 0.000 1.609 243 D HN 0.977 nan 8.370 nan 0.000 0.523 244 G N 1.289 110.049 108.800 -0.067 0.000 2.331 244 G HA2 0.127 4.088 3.960 0.002 0.000 0.479 244 G HA3 0.127 4.088 3.960 0.002 0.000 0.479 244 G C -0.590 174.320 174.900 0.018 0.000 1.262 244 G CA -0.219 44.874 45.100 -0.012 0.000 1.029 244 G HN 0.587 nan 8.290 nan 0.000 0.487 245 S N -0.331 115.378 115.700 0.015 0.000 2.563 245 S HA 0.459 4.930 4.470 0.002 0.000 0.284 245 S C 1.577 176.248 174.600 0.118 0.000 1.331 245 S CA 1.043 59.246 58.200 0.005 0.000 1.047 245 S CB 0.843 63.988 63.200 -0.093 0.000 0.859 245 S HN 2.140 nan 8.310 nan 0.000 0.514 246 A N 2.761 125.614 122.820 0.055 0.000 2.220 246 A HA 0.231 4.553 4.320 0.002 0.000 0.211 246 A C 1.451 178.954 177.584 -0.135 0.000 1.176 246 A CA 0.718 52.804 52.037 0.083 0.000 0.834 246 A CB -0.122 18.921 19.000 0.071 0.000 0.868 246 A HN 1.006 nan 8.150 nan 0.000 0.488 247 T N -3.970 110.465 114.554 -0.199 0.000 3.339 247 T HA 0.549 4.901 4.350 0.002 0.000 0.292 247 T C 0.321 174.554 174.700 -0.778 0.000 1.012 247 T CA 0.360 62.292 62.100 -0.281 0.000 0.937 247 T CB 0.160 68.963 68.868 -0.107 0.000 1.164 247 T HN 0.957 nan 8.240 nan 0.000 0.509 248 G N 1.503 109.679 108.800 -1.040 0.000 2.495 248 G HA2 0.597 4.559 3.960 0.002 0.000 0.294 248 G HA3 0.597 4.559 3.960 0.002 0.000 0.294 248 G C -3.349 170.987 174.900 -0.940 0.000 1.397 248 G CA -1.159 43.002 45.100 -1.564 0.000 0.790 248 G HN -0.013 nan 8.290 nan 0.000 0.486 249 P HA 0.417 nan 4.420 nan 0.000 0.265 249 P C -0.166 177.142 177.300 0.012 0.000 1.193 249 P CA 0.433 63.477 63.100 -0.094 0.000 0.765 249 P CB 1.391 33.090 31.700 -0.003 0.000 0.823 250 A N 3.032 125.920 122.820 0.113 0.000 2.437 250 A HA 0.536 4.857 4.320 0.002 0.000 0.288 250 A C -0.677 176.976 177.584 0.116 0.000 1.201 250 A CA -0.691 51.397 52.037 0.084 0.000 0.795 250 A CB 1.150 20.179 19.000 0.049 0.000 1.359 250 A HN 0.489 nan 8.150 nan 0.000 0.435 251 E N 0.948 121.255 120.200 0.178 0.000 2.070 251 E HA 0.381 4.732 4.350 0.002 0.000 0.261 251 E C -1.043 175.785 176.600 0.380 0.000 0.926 251 E CA -0.219 56.352 56.400 0.285 0.000 0.760 251 E CB 1.244 31.193 29.700 0.416 0.000 1.133 251 E HN 0.498 nan 8.360 nan 0.000 0.420 252 T N 3.191 117.883 114.554 0.229 0.000 2.845 252 T HA 0.413 4.764 4.350 0.002 0.000 0.288 252 T C 0.037 174.847 174.700 0.183 0.000 0.980 252 T CA -0.476 61.756 62.100 0.220 0.000 1.071 252 T CB 0.802 69.732 68.868 0.102 0.000 0.941 252 T HN 0.253 nan 8.240 nan 0.000 0.487 253 R N 1.955 122.588 120.500 0.221 0.000 2.744 253 R HA 0.551 4.892 4.340 0.002 0.000 0.279 253 R C -1.026 175.371 176.300 0.161 0.000 0.977 253 R CA -0.986 55.164 56.100 0.084 0.000 0.906 253 R CB 1.719 31.837 30.300 -0.302 0.000 1.197 253 R HN 0.418 nan 8.270 nan 0.000 0.463 254 I N 3.108 123.678 120.570 -0.000 0.000 2.355 254 I HA 0.280 4.452 4.170 0.002 0.000 0.288 254 I C -0.666 175.327 176.117 -0.207 0.000 0.999 254 I CA -0.731 60.486 61.300 -0.138 0.000 1.163 254 I CB 0.627 38.381 38.000 -0.410 0.000 1.316 254 I HN 0.495 nan 8.210 nan 0.000 0.454 255 Y N 5.597 125.779 120.300 -0.197 0.000 2.342 255 Y HA 0.392 4.943 4.550 0.002 0.000 0.334 255 Y C -0.455 175.093 175.900 -0.587 0.000 1.067 255 Y CA -0.294 57.607 58.100 -0.332 0.000 1.128 255 Y CB 1.453 39.649 38.460 -0.441 0.000 1.200 255 Y HN 0.322 nan 8.280 nan 0.000 0.464 256 Y N 3.914 124.086 120.300 -0.213 0.000 2.402 256 Y HA 0.399 4.951 4.550 0.002 0.000 0.332 256 Y C -0.943 174.851 175.900 -0.177 0.000 0.960 256 Y CA -0.946 57.084 58.100 -0.117 0.000 1.228 256 Y CB 0.251 38.666 38.460 -0.075 0.000 1.120 256 Y HN 0.390 nan 8.280 nan 0.000 0.491 257 F N 2.253 122.318 119.950 0.192 0.000 2.432 257 F HA 0.599 5.127 4.527 0.002 0.000 0.329 257 F C 0.076 175.886 175.800 0.017 0.000 1.076 257 F CA -1.121 56.945 58.000 0.109 0.000 1.018 257 F CB 1.650 40.703 39.000 0.088 0.000 1.201 257 F HN 0.183 nan 8.300 nan 0.000 0.489 258 K N 1.372 121.859 120.400 0.144 0.000 2.615 258 K HA 0.278 4.599 4.320 0.002 0.000 0.249 258 K C -0.824 175.662 176.600 -0.189 0.000 0.977 258 K CA -0.378 55.875 56.287 -0.056 0.000 0.833 258 K CB 0.825 33.283 32.500 -0.069 0.000 1.208 258 K HN 0.743 nan 8.250 nan 0.000 0.443 259 E N 2.628 122.521 120.200 -0.512 0.000 2.476 259 E HA -0.265 4.086 4.350 0.002 0.000 0.251 259 E C 0.517 176.591 176.600 -0.877 0.000 1.130 259 E CA 0.754 56.437 56.400 -1.194 0.000 0.736 259 E CB -1.477 27.958 29.700 -0.441 0.000 1.298 259 E HN 1.164 nan 8.360 nan 0.000 0.400 260 G N -0.239 108.242 108.800 -0.531 0.000 2.184 260 G HA2 -0.390 3.571 3.960 0.002 0.000 0.264 260 G HA3 -0.390 3.571 3.960 0.002 0.000 0.264 260 G C 0.223 175.154 174.900 0.052 0.000 0.975 260 G CA 1.034 46.039 45.100 -0.159 0.000 0.642 260 G HN 0.291 nan 8.290 nan 0.000 0.536 261 K N -0.182 120.269 120.400 0.085 0.000 2.118 261 K HA 0.657 4.978 4.320 0.002 0.000 0.254 261 K C 0.269 177.034 176.600 0.274 0.000 0.961 261 K CA -0.952 55.432 56.287 0.162 0.000 0.876 261 K CB 1.653 34.192 32.500 0.065 0.000 1.077 261 K HN 0.176 nan 8.250 nan 0.000 0.440 262 I N 3.703 124.413 120.570 0.233 0.000 2.379 262 I HA -0.028 4.143 4.170 0.002 0.000 0.290 262 I C 1.200 177.361 176.117 0.074 0.000 1.063 262 I CA -0.010 61.371 61.300 0.134 0.000 1.351 262 I CB 0.413 38.521 38.000 0.180 0.000 1.410 262 I HN 0.492 nan 8.210 nan 0.000 0.505 263 L N 5.636 126.884 121.223 0.041 0.000 2.202 263 L HA 0.182 4.523 4.340 0.002 0.000 0.205 263 L C 0.875 177.731 176.870 -0.023 0.000 1.083 263 L CA 0.761 55.608 54.840 0.013 0.000 0.790 263 L CB -0.145 41.919 42.059 0.009 0.000 0.942 263 L HN 0.603 nan 8.230 nan 0.000 0.452 264 K N -0.350 120.045 120.400 -0.009 0.000 2.660 264 K HA 0.203 4.525 4.320 0.002 0.000 0.285 264 K C -2.287 174.308 176.600 -0.007 0.000 0.997 264 K CA -0.779 55.464 56.287 -0.074 0.000 0.861 264 K CB 1.666 34.075 32.500 -0.152 0.000 1.469 264 K HN 0.092 nan 8.250 nan 0.000 0.395 265 W N 1.888 122.997 121.300 -0.318 0.000 3.107 265 W HA 0.617 5.278 4.660 0.002 0.000 0.331 265 W C -1.504 174.822 176.519 -0.322 0.000 1.204 265 W CA -0.648 56.351 57.345 -0.577 0.000 1.184 265 W CB 1.129 29.670 29.460 -1.531 0.000 1.421 265 W HN 0.589 nan 8.180 nan 0.000 0.544 266 E N 2.816 123.065 120.200 0.082 0.000 2.288 266 E HA 0.407 4.758 4.350 0.002 0.000 0.268 266 E C -2.468 174.284 176.600 0.255 0.000 0.885 266 E CA -2.108 54.302 56.400 0.016 0.000 0.767 266 E CB 3.192 32.990 29.700 0.164 0.000 1.220 266 E HN 0.030 nan 8.360 nan 0.000 0.427 267 P HA 0.018 nan 4.420 nan 0.000 0.271 267 P C -0.369 177.059 177.300 0.214 0.000 1.218 267 P CA -0.564 62.672 63.100 0.227 0.000 0.780 267 P CB 0.679 32.487 31.700 0.180 0.000 0.901 268 L N 2.292 123.624 121.223 0.181 0.000 2.525 268 L HA 0.314 4.656 4.340 0.002 0.000 0.278 268 L C -0.093 176.932 176.870 0.257 0.000 1.218 268 L CA 0.709 55.693 54.840 0.240 0.000 0.878 268 L CB -0.598 41.550 42.059 0.147 0.000 1.127 268 L HN 0.601 nan 8.230 nan 0.000 0.492 269 A N 3.117 126.132 122.820 0.326 0.000 2.483 269 A HA 0.980 5.301 4.320 0.002 0.000 0.286 269 A C 0.231 177.837 177.584 0.038 0.000 1.207 269 A CA -0.085 51.998 52.037 0.076 0.000 0.764 269 A CB 0.745 19.693 19.000 -0.086 0.000 1.341 269 A HN 1.897 nan 8.150 nan 0.000 0.428 270 G N -1.188 107.608 108.800 -0.006 0.000 2.548 270 G HA2 0.145 4.106 3.960 0.002 0.000 0.208 270 G HA3 0.145 4.106 3.960 0.002 0.000 0.208 270 G C 0.546 175.472 174.900 0.043 0.000 1.308 270 G CA 0.742 45.842 45.100 0.001 0.000 0.924 270 G HN 2.121 nan 8.290 nan 0.000 0.540 271 T N -1.323 113.264 114.554 0.054 0.000 3.069 271 T HA 0.646 4.998 4.350 0.002 0.000 0.252 271 T C 1.213 176.008 174.700 0.159 0.000 1.053 271 T CA 1.507 63.673 62.100 0.110 0.000 0.964 271 T CB 0.309 69.258 68.868 0.134 0.000 1.005 271 T HN 2.161 nan 8.240 nan 0.000 0.532 272 A N 1.995 124.822 122.820 0.011 0.000 2.524 272 A HA 0.407 4.729 4.320 0.002 0.000 0.250 272 A C 1.280 178.933 177.584 0.115 0.000 1.078 272 A CA -0.460 51.486 52.037 -0.151 0.000 0.761 272 A CB 0.357 19.211 19.000 -0.242 0.000 1.012 272 A HN 0.153 nan 8.150 nan 0.000 0.500 273 K N 0.637 121.210 120.400 0.288 0.000 2.356 273 K HA 0.076 4.397 4.320 0.002 0.000 0.195 273 K C -0.031 176.842 176.600 0.456 0.000 1.037 273 K CA 0.872 57.359 56.287 0.334 0.000 1.014 273 K CB -0.045 32.609 32.500 0.257 0.000 0.815 273 K HN 0.891 nan 8.250 nan 0.000 0.507 274 H N -0.877 118.355 119.070 0.270 0.000 3.129 274 H HA 0.364 4.921 4.556 0.003 0.000 0.342 274 H C -1.608 173.815 175.328 0.158 0.000 1.092 274 H CA -0.497 55.717 56.048 0.277 0.000 1.310 274 H CB 1.023 31.037 29.762 0.420 0.000 1.932 274 H HN -0.211 nan 8.280 nan 0.000 0.507 275 I N 3.843 124.316 120.570 -0.162 0.000 2.545 275 I HA 0.406 4.577 4.170 0.002 0.000 0.292 275 I C -0.540 175.528 176.117 -0.081 0.000 1.040 275 I CA -0.437 60.825 61.300 -0.064 0.000 1.068 275 I CB 1.829 39.799 38.000 -0.050 0.000 1.251 275 I HN 0.730 nan 8.210 nan 0.000 0.424 276 E N 3.850 124.062 120.200 0.019 0.000 2.375 276 E HA 0.264 4.615 4.350 0.002 0.000 0.280 276 E C -1.134 175.472 176.600 0.010 0.000 0.972 276 E CA -0.747 55.675 56.400 0.037 0.000 0.782 276 E CB 2.157 31.929 29.700 0.120 0.000 1.229 276 E HN 0.502 nan 8.360 nan 0.000 0.439 277 E N 0.250 120.447 120.200 -0.005 0.000 2.222 277 E HA -0.227 4.124 4.350 0.002 0.000 0.189 277 E C -0.859 175.705 176.600 -0.060 0.000 1.415 277 E CA 0.113 56.488 56.400 -0.041 0.000 0.689 277 E CB -1.538 28.117 29.700 -0.075 0.000 1.107 277 E HN 0.336 nan 8.360 nan 0.000 0.350 278 c N 1.492 120.052 118.600 -0.066 0.000 2.648 278 c HA 0.188 4.760 4.570 0.002 0.000 0.419 278 c C 1.143 175.199 174.090 -0.057 0.000 1.352 278 c CA -0.270 56.022 56.329 -0.063 0.000 1.816 278 c CB 0.413 42.876 42.510 -0.079 0.000 2.598 278 c HN 0.397 nan 8.230 nan 0.000 0.598 279 S N 2.096 117.786 115.700 -0.017 0.000 2.433 279 S HA 0.514 4.986 4.470 0.002 0.000 0.310 279 S C -0.275 174.336 174.600 0.020 0.000 1.097 279 S CA -0.467 57.746 58.200 0.022 0.000 1.103 279 S CB 0.450 63.708 63.200 0.097 0.000 0.992 279 S HN 0.862 nan 8.310 nan 0.000 0.469 280 c N 3.040 121.646 118.600 0.010 0.000 2.719 280 c HA 0.929 5.501 4.570 0.002 0.000 0.327 280 c C -0.760 173.373 174.090 0.072 0.000 1.238 280 c CA -1.036 55.277 56.329 -0.026 0.000 1.727 280 c CB 0.524 42.988 42.510 -0.077 0.000 2.256 280 c HN 0.962 nan 8.230 nan 0.000 0.489 281 Y N -1.143 119.136 120.300 -0.035 0.000 2.638 281 Y HA 0.791 5.343 4.550 0.002 0.000 0.335 281 Y C -0.423 175.489 175.900 0.020 0.000 1.155 281 Y CA -0.842 57.261 58.100 0.005 0.000 1.046 281 Y CB 0.991 39.487 38.460 0.059 0.000 1.303 281 Y HN 0.910 nan 8.280 nan 0.000 0.460 282 G N 0.943 109.803 108.800 0.099 0.000 2.524 282 G HA2 0.666 4.627 3.960 0.002 0.000 0.310 282 G HA3 0.666 4.627 3.960 0.002 0.000 0.310 282 G C -1.915 173.121 174.900 0.227 0.000 1.279 282 G CA -1.052 44.070 45.100 0.036 0.000 0.974 282 G HN 0.955 nan 8.290 nan 0.000 0.484 283 E N -0.228 120.111 120.200 0.231 0.000 2.363 283 E HA 0.520 4.871 4.350 0.002 0.000 0.281 283 E C -0.137 176.567 176.600 0.174 0.000 0.953 283 E CA -1.152 55.453 56.400 0.341 0.000 0.778 283 E CB 0.986 30.922 29.700 0.394 0.000 1.220 283 E HN 0.535 nan 8.360 nan 0.000 0.431 284 R N 2.059 122.648 120.500 0.147 0.000 3.158 284 R HA -0.139 4.203 4.340 0.002 0.000 0.244 284 R C 0.190 176.491 176.300 0.001 0.000 0.900 284 R CA 0.698 56.836 56.100 0.063 0.000 0.618 284 R CB -2.207 28.121 30.300 0.046 0.000 1.061 284 R HN 1.529 nan 8.270 nan 0.000 0.471 285 A N -0.553 122.228 122.820 -0.065 0.000 2.826 285 A HA -0.286 4.035 4.320 0.002 0.000 0.274 285 A C 0.305 177.748 177.584 -0.236 0.000 1.443 285 A CA 1.989 53.827 52.037 -0.331 0.000 0.833 285 A CB -0.894 17.931 19.000 -0.291 0.000 1.023 285 A HN 0.715 nan 8.150 nan 0.000 0.600 286 E N -0.906 119.225 120.200 -0.115 0.000 2.293 286 E HA 0.716 5.068 4.350 0.002 0.000 0.270 286 E C -0.862 175.679 176.600 -0.098 0.000 0.879 286 E CA -0.885 55.464 56.400 -0.084 0.000 0.756 286 E CB 1.220 30.894 29.700 -0.044 0.000 1.208 286 E HN 0.461 nan 8.360 nan 0.000 0.428 287 I N 3.144 123.648 120.570 -0.110 0.000 2.362 287 I HA 0.260 4.432 4.170 0.002 0.000 0.289 287 I C -0.497 175.474 176.117 -0.243 0.000 0.994 287 I CA -0.480 60.716 61.300 -0.174 0.000 1.158 287 I CB 2.026 39.969 38.000 -0.095 0.000 1.315 287 I HN 0.421 nan 8.210 nan 0.000 0.451 288 T N 5.036 119.295 114.554 -0.493 0.000 2.794 288 T HA 0.383 4.735 4.350 0.002 0.000 0.280 288 T C -0.616 173.847 174.700 -0.395 0.000 0.987 288 T CA -0.318 61.504 62.100 -0.462 0.000 0.993 288 T CB 0.794 69.297 68.868 -0.607 0.000 0.939 288 T HN 0.509 nan 8.240 nan 0.000 0.449 289 c N 3.277 121.764 118.600 -0.187 0.000 2.340 289 c HA 0.609 5.181 4.570 0.002 0.000 0.323 289 c C 0.605 174.659 174.090 -0.060 0.000 1.260 289 c CA -0.847 55.416 56.329 -0.110 0.000 1.464 289 c CB 0.767 43.218 42.510 -0.098 0.000 2.156 289 c HN 0.864 nan 8.230 nan 0.000 0.476 290 T N 2.859 117.400 114.554 -0.021 0.000 2.743 290 T HA 0.477 4.829 4.350 0.002 0.000 0.292 290 T C 0.207 174.896 174.700 -0.018 0.000 0.972 290 T CA -0.202 61.890 62.100 -0.014 0.000 0.967 290 T CB 0.323 69.194 68.868 0.004 0.000 0.926 290 T HN 0.825 nan 8.240 nan 0.000 0.459 291 c N 2.231 120.810 118.600 -0.034 0.000 3.156 291 c HA 0.811 5.382 4.570 0.002 0.000 0.376 291 c C 0.048 174.134 174.090 -0.008 0.000 2.688 291 c CA -1.002 55.310 56.329 -0.028 0.000 1.735 291 c CB 0.956 43.443 42.510 -0.038 0.000 2.823 291 c HN 0.859 nan 8.230 nan 0.000 0.483 292 K N 1.047 121.458 120.400 0.019 0.000 2.482 292 K HA 0.328 4.650 4.320 0.002 0.000 0.251 292 K C -2.060 174.633 176.600 0.156 0.000 0.936 292 K CA -0.053 56.274 56.287 0.066 0.000 0.791 292 K CB 1.655 34.174 32.500 0.032 0.000 1.213 292 K HN 0.739 nan 8.250 nan 0.000 0.428 293 D N 3.497 124.019 120.400 0.204 0.000 2.467 293 D HA 0.091 4.733 4.640 0.002 0.000 0.220 293 D C 0.335 176.778 176.300 0.239 0.000 1.103 293 D CA -0.132 54.055 54.000 0.312 0.000 0.886 293 D CB 0.855 41.870 40.800 0.358 0.000 1.025 293 D HN 0.781 nan 8.370 nan 0.000 0.514 294 N N 3.190 122.051 118.700 0.269 0.000 2.244 294 N HA -0.141 4.601 4.740 0.002 0.000 0.183 294 N C 1.365 176.909 175.510 0.056 0.000 1.016 294 N CA 0.873 53.998 53.050 0.124 0.000 0.866 294 N CB -0.022 38.550 38.487 0.143 0.000 0.980 294 N HN 0.482 nan 8.380 nan 0.000 0.430 295 W N 1.033 122.132 121.300 -0.335 0.000 2.353 295 W HA -0.079 4.582 4.660 0.002 0.000 0.319 295 W C 1.373 177.834 176.519 -0.097 0.000 1.207 295 W CA 1.793 58.971 57.345 -0.280 0.000 1.291 295 W CB -0.471 28.745 29.460 -0.406 0.000 1.159 295 W HN 0.218 nan 8.180 nan 0.000 0.478 296 Q N -1.887 117.799 119.800 -0.189 0.000 2.215 296 Q HA 0.235 4.576 4.340 0.002 0.000 0.257 296 Q C 0.786 176.692 176.000 -0.156 0.000 0.792 296 Q CA 0.382 55.999 55.803 -0.310 0.000 0.958 296 Q CB 0.862 29.192 28.738 -0.680 0.000 1.158 296 Q HN 0.097 nan 8.270 nan 0.000 0.490 297 G N 0.001 108.778 108.800 -0.039 0.000 2.353 297 G HA2 0.301 4.262 3.960 0.002 0.000 0.284 297 G HA3 0.301 4.262 3.960 0.002 0.000 0.284 297 G C 0.104 175.047 174.900 0.073 0.000 1.172 297 G CA -0.242 44.868 45.100 0.016 0.000 0.854 297 G HN -0.004 nan 8.290 nan 0.000 0.485 298 S N 1.014 116.759 115.700 0.075 0.000 2.517 298 S HA 0.027 4.499 4.470 0.002 0.000 0.214 298 S C 1.098 175.738 174.600 0.067 0.000 0.991 298 S CA -0.321 57.927 58.200 0.081 0.000 0.906 298 S CB -0.081 63.179 63.200 0.100 0.000 0.789 298 S HN 0.842 nan 8.310 nan 0.000 0.513 299 N N 1.666 120.423 118.700 0.095 0.000 2.476 299 N HA 0.247 4.989 4.740 0.002 0.000 0.275 299 N C -0.592 175.038 175.510 0.201 0.000 1.190 299 N CA -0.498 52.609 53.050 0.095 0.000 0.977 299 N CB 0.488 39.029 38.487 0.089 0.000 1.200 299 N HN -0.001 nan 8.380 nan 0.000 0.515 300 R N 0.037 120.638 120.500 0.167 0.000 2.346 300 R HA 0.414 4.755 4.340 0.002 0.000 0.311 300 R C -2.180 174.184 176.300 0.106 0.000 0.983 300 R CA -1.706 54.474 56.100 0.133 0.000 0.880 300 R CB 1.333 31.649 30.300 0.028 0.000 1.100 300 R HN 0.546 nan 8.270 nan 0.000 0.453 301 P HA 0.032 nan 4.420 nan 0.000 0.269 301 P C -0.681 176.503 177.300 -0.194 0.000 1.209 301 P CA -0.054 62.782 63.100 -0.440 0.000 0.776 301 P CB 0.985 32.397 31.700 -0.480 0.000 0.876 302 V N 4.702 124.503 119.914 -0.187 0.000 2.577 302 V HA 0.386 4.508 4.120 0.002 0.000 0.303 302 V C 0.290 176.343 176.094 -0.070 0.000 1.042 302 V CA -0.545 61.702 62.300 -0.089 0.000 0.872 302 V CB 1.851 33.649 31.823 -0.042 0.000 0.998 302 V HN 0.400 nan 8.190 nan 0.000 0.423 303 I N 4.863 125.404 120.570 -0.049 0.000 2.362 303 I HA 0.542 4.714 4.170 0.002 0.000 0.289 303 I C 0.099 176.208 176.117 -0.013 0.000 0.994 303 I CA -0.464 60.835 61.300 -0.002 0.000 1.158 303 I CB 1.559 39.551 38.000 -0.013 0.000 1.315 303 I HN 0.435 nan 8.210 nan 0.000 0.451 304 R N 6.730 127.244 120.500 0.023 0.000 2.343 304 R HA 0.674 5.015 4.340 0.002 0.000 0.320 304 R C -1.019 175.316 176.300 0.057 0.000 0.956 304 R CA -0.625 55.475 56.100 -0.001 0.000 0.836 304 R CB 1.759 32.053 30.300 -0.009 0.000 1.151 304 R HN 0.536 nan 8.270 nan 0.000 0.450 305 I N 1.612 122.202 120.570 0.033 0.000 2.441 305 I HA 0.170 4.341 4.170 0.002 0.000 0.295 305 I C -0.382 175.775 176.117 0.065 0.000 0.994 305 I CA -0.743 60.616 61.300 0.099 0.000 1.144 305 I CB 1.952 39.999 38.000 0.079 0.000 1.314 305 I HN 0.416 nan 8.210 nan 0.000 0.445 306 D N 8.523 128.978 120.400 0.093 0.000 2.412 306 D HA 0.232 4.874 4.640 0.002 0.000 0.224 306 D C -1.799 174.541 176.300 0.066 0.000 1.093 306 D CA -2.259 51.759 54.000 0.031 0.000 0.850 306 D CB 1.734 42.536 40.800 0.004 0.000 1.046 306 D HN 0.231 nan 8.370 nan 0.000 0.507 307 P HA -0.042 nan 4.420 nan 0.000 0.241 307 P C 1.182 178.533 177.300 0.085 0.000 1.191 307 P CA 0.115 63.299 63.100 0.139 0.000 0.771 307 P CB 0.854 32.642 31.700 0.147 0.000 0.929 308 V N 0.829 120.766 119.914 0.037 0.000 2.374 308 V HA 0.011 4.132 4.120 0.002 0.000 0.241 308 V C 2.742 178.807 176.094 -0.049 0.000 1.034 308 V CA 1.897 64.216 62.300 0.033 0.000 1.037 308 V CB -1.452 30.407 31.823 0.059 0.000 0.682 308 V HN 0.049 nan 8.190 nan 0.000 0.463 309 A N -0.898 121.882 122.820 -0.066 0.000 2.119 309 A HA 0.013 4.335 4.320 0.002 0.000 0.217 309 A C 1.377 178.834 177.584 -0.211 0.000 1.153 309 A CA 0.814 52.787 52.037 -0.106 0.000 0.692 309 A CB -0.567 18.388 19.000 -0.075 0.000 0.799 309 A HN 0.551 nan 8.150 nan 0.000 0.458 310 M N 0.263 119.694 119.600 -0.282 0.000 2.298 310 M HA -0.160 4.322 4.480 0.002 0.000 0.196 310 M C 0.019 176.016 176.300 -0.504 0.000 0.531 310 M CA 0.879 55.723 55.300 -0.760 0.000 0.459 310 M CB -2.513 29.438 32.600 -1.081 0.000 1.279 310 M HN 0.659 nan 8.290 nan 0.000 0.915 311 T N -2.724 111.780 114.554 -0.083 0.000 2.887 311 T HA 0.943 5.294 4.350 0.002 0.000 0.292 311 T C -0.539 174.298 174.700 0.228 0.000 1.087 311 T CA -0.687 61.453 62.100 0.067 0.000 1.009 311 T CB 2.937 71.784 68.868 -0.035 0.000 1.203 311 T HN 0.546 nan 8.240 nan 0.000 0.518 312 H N -1.137 117.968 119.070 0.059 0.000 2.948 312 H HA 0.754 5.311 4.556 0.002 0.000 0.315 312 H C -1.348 173.991 175.328 0.017 0.000 1.360 312 H CA -0.594 55.482 56.048 0.048 0.000 1.125 312 H CB 1.257 31.062 29.762 0.071 0.000 1.844 312 H HN 1.053 nan 8.280 nan 0.000 0.529 313 T N -1.205 113.297 114.554 -0.086 0.000 2.865 313 T HA 0.648 4.999 4.350 0.002 0.000 0.294 313 T C -0.579 174.139 174.700 0.030 0.000 1.119 313 T CA -0.437 61.587 62.100 -0.127 0.000 1.007 313 T CB 1.622 70.451 68.868 -0.064 0.000 1.225 313 T HN 1.092 nan 8.240 nan 0.000 0.515 314 S N 0.137 115.840 115.700 0.005 0.000 2.541 314 S HA 0.780 5.251 4.470 0.002 0.000 0.271 314 S C -1.059 173.527 174.600 -0.022 0.000 1.133 314 S CA -0.632 57.573 58.200 0.008 0.000 0.876 314 S CB 2.143 65.363 63.200 0.034 0.000 1.105 314 S HN 1.407 nan 8.310 nan 0.000 0.470 315 Q N 0.840 120.600 119.800 -0.067 0.000 2.813 315 Q HA 0.609 4.950 4.340 0.002 0.000 0.338 315 Q C -1.946 173.967 176.000 -0.145 0.000 0.785 315 Q CA -1.046 54.745 55.803 -0.020 0.000 0.834 315 Q CB 0.521 29.285 28.738 0.044 0.000 1.329 315 Q HN 0.676 nan 8.270 nan 0.000 0.511 316 Y N -0.106 120.209 120.300 0.025 0.000 2.562 316 Y HA 0.546 5.097 4.550 0.003 0.000 0.343 316 Y C -0.079 175.829 175.900 0.013 0.000 1.025 316 Y CA -1.125 56.988 58.100 0.022 0.000 1.082 316 Y CB 1.741 40.216 38.460 0.025 0.000 1.264 316 Y HN 0.458 nan 8.280 nan 0.000 0.478 317 I N 2.147 122.819 120.570 0.170 0.000 2.581 317 I HA -0.133 4.038 4.170 0.002 0.000 0.285 317 I C 0.587 176.753 176.117 0.083 0.000 1.129 317 I CA 0.116 61.467 61.300 0.086 0.000 1.397 317 I CB 0.333 38.358 38.000 0.042 0.000 1.399 317 I HN 0.852 nan 8.210 nan 0.000 0.537 318 c N 3.517 122.151 118.600 0.057 0.000 2.413 318 c HA -0.136 4.436 4.570 0.002 0.000 0.277 318 c C 1.938 176.022 174.090 -0.010 0.000 1.265 318 c CA 0.417 56.766 56.329 0.033 0.000 1.752 318 c CB -0.810 41.715 42.510 0.025 0.000 1.998 318 c HN 0.877 nan 8.230 nan 0.000 0.489 319 S N 1.695 117.379 115.700 -0.027 0.000 2.573 319 S HA -0.024 4.447 4.470 0.002 0.000 0.297 319 S C -0.754 173.777 174.600 -0.115 0.000 1.280 319 S CA -0.548 57.613 58.200 -0.064 0.000 1.061 319 S CB 0.674 63.835 63.200 -0.066 0.000 0.812 319 S HN 0.401 nan 8.310 nan 0.000 0.500 320 P HA 0.004 nan 4.420 nan 0.000 0.234 320 P C 0.033 177.207 177.300 -0.211 0.000 1.167 320 P CA 0.383 63.352 63.100 -0.219 0.000 0.763 320 P CB -0.091 31.508 31.700 -0.170 0.000 0.835 321 V N 2.677 122.499 119.914 -0.155 0.000 2.326 321 V HA 0.044 4.165 4.120 0.002 0.000 0.249 321 V C 1.001 177.007 176.094 -0.146 0.000 1.114 321 V CA -0.197 62.018 62.300 -0.141 0.000 1.028 321 V CB -0.763 30.986 31.823 -0.122 0.000 1.170 321 V HN -0.007 nan 8.190 nan 0.000 0.494 322 L N 4.694 125.819 121.223 -0.164 0.000 2.453 322 L HA 0.230 4.571 4.340 0.002 0.000 0.272 322 L C 1.377 178.181 176.870 -0.110 0.000 1.182 322 L CA 0.280 55.037 54.840 -0.139 0.000 0.858 322 L CB 0.815 42.784 42.059 -0.150 0.000 1.120 322 L HN 0.744 nan 8.230 nan 0.000 0.474 323 T N -3.747 110.753 114.554 -0.089 0.000 3.091 323 T HA 0.131 4.482 4.350 0.002 0.000 0.277 323 T C 0.270 174.930 174.700 -0.067 0.000 0.996 323 T CA -0.532 61.504 62.100 -0.106 0.000 0.897 323 T CB 0.177 68.954 68.868 -0.152 0.000 1.109 323 T HN 0.447 nan 8.240 nan 0.000 0.534 324 D N 1.903 122.290 120.400 -0.023 0.000 2.478 324 D HA 0.359 5.001 4.640 0.002 0.000 0.269 324 D C -0.492 175.818 176.300 0.016 0.000 1.232 324 D CA -0.405 53.600 54.000 0.009 0.000 1.059 324 D CB 1.056 41.880 40.800 0.040 0.000 1.104 324 D HN 0.324 nan 8.370 nan 0.000 0.566 325 N N 0.100 118.827 118.700 0.045 0.000 2.452 325 N HA 0.207 4.949 4.740 0.002 0.000 0.277 325 N C -3.003 172.551 175.510 0.074 0.000 1.078 325 N CA -1.162 51.923 53.050 0.058 0.000 0.947 325 N CB 2.579 41.113 38.487 0.078 0.000 1.655 325 N HN 0.099 nan 8.380 nan 0.000 0.490 326 P HA 0.187 nan 4.420 nan 0.000 0.271 326 P C -0.951 176.375 177.300 0.042 0.000 1.244 326 P CA 0.126 63.258 63.100 0.053 0.000 0.793 326 P CB 1.004 32.734 31.700 0.050 0.000 0.984 327 R N -0.907 119.613 120.500 0.034 0.000 2.716 327 R HA 0.612 4.954 4.340 0.002 0.000 0.271 327 R C -3.020 173.299 176.300 0.031 0.000 1.028 327 R CA -2.032 54.087 56.100 0.033 0.000 0.883 327 R CB 0.718 31.027 30.300 0.015 0.000 1.250 327 R HN 0.190 nan 8.270 nan 0.000 0.465 328 P HA 0.087 nan 4.420 nan 0.000 0.277 328 P C -0.832 176.479 177.300 0.017 0.000 1.271 328 P CA -0.529 62.599 63.100 0.047 0.000 0.795 328 P CB 0.471 32.229 31.700 0.097 0.000 1.101 329 N N 0.553 119.260 118.700 0.011 0.000 2.453 329 N HA 0.030 4.772 4.740 0.002 0.000 0.253 329 N C -0.139 175.343 175.510 -0.047 0.000 1.252 329 N CA 0.290 53.330 53.050 -0.017 0.000 0.917 329 N CB -0.182 38.299 38.487 -0.010 0.000 1.117 329 N HN 0.349 nan 8.380 nan 0.000 0.442 330 D N 1.914 122.267 120.400 -0.079 0.000 2.450 330 D HA 0.098 4.739 4.640 0.002 0.000 0.247 330 D C -1.419 174.809 176.300 -0.120 0.000 1.162 330 D CA -0.386 53.535 54.000 -0.132 0.000 0.879 330 D CB 0.413 41.143 40.800 -0.116 0.000 1.163 330 D HN 0.345 nan 8.370 nan 0.000 0.472 331 P HA 0.136 nan 4.420 nan 0.000 0.302 331 P C 0.518 177.755 177.300 -0.106 0.000 1.307 331 P CA -0.188 62.843 63.100 -0.115 0.000 0.754 331 P CB 0.595 32.209 31.700 -0.143 0.000 1.298 332 T N -4.182 110.334 114.554 -0.063 0.000 3.014 332 T HA 0.245 4.597 4.350 0.002 0.000 0.250 332 T C 0.741 175.408 174.700 -0.055 0.000 1.060 332 T CA 0.019 62.086 62.100 -0.055 0.000 1.040 332 T CB -0.321 68.528 68.868 -0.032 0.000 0.971 332 T HN 0.301 nan 8.240 nan 0.000 0.497 336 K N -0.557 119.891 120.400 0.080 0.000 2.471 336 K HA 0.455 4.776 4.320 0.002 0.000 0.252 336 K C -0.052 176.570 176.600 0.035 0.000 0.938 336 K CA -0.759 55.558 56.287 0.050 0.000 0.796 336 K CB 2.053 34.564 32.500 0.019 0.000 1.161 336 K HN 0.452 nan 8.250 nan 0.000 0.425 337 c N 1.679 120.308 118.600 0.049 0.000 2.504 337 c HA 0.035 4.606 4.570 0.002 0.000 0.279 337 c C 1.071 175.259 174.090 0.163 0.000 1.358 337 c CA 0.259 56.645 56.329 0.095 0.000 1.747 337 c CB -0.739 41.809 42.510 0.063 0.000 2.037 337 c HN 0.850 nan 8.230 nan 0.000 0.503 338 N N -0.109 118.660 118.700 0.115 0.000 2.240 338 N HA 0.172 4.914 4.740 0.002 0.000 0.240 338 N C -1.256 174.322 175.510 0.113 0.000 1.277 338 N CA 0.076 53.233 53.050 0.178 0.000 0.873 338 N CB 0.571 39.119 38.487 0.102 0.000 1.222 338 N HN 0.401 nan 8.380 nan 0.000 0.507 339 D N 0.094 120.396 120.400 -0.163 0.000 2.661 339 D HA 0.214 4.856 4.640 0.002 0.000 0.228 339 D C -2.854 172.871 176.300 -0.959 0.000 1.210 339 D CA -1.275 52.505 54.000 -0.367 0.000 0.826 339 D CB 2.856 43.520 40.800 -0.226 0.000 1.542 339 D HN -0.160 nan 8.370 nan 0.000 0.447 340 P HA 0.002 nan 4.420 nan 0.000 0.268 340 P C -0.730 176.312 177.300 -0.430 0.000 1.204 340 P CA -0.036 62.587 63.100 -0.796 0.000 0.768 340 P CB 0.348 31.799 31.700 -0.414 0.000 0.842 341 Y N 6.401 126.490 120.300 -0.351 0.000 2.393 341 Y HA 0.228 4.780 4.550 0.002 0.000 0.338 341 Y C -1.783 174.017 175.900 -0.168 0.000 1.029 341 Y CA -1.829 56.142 58.100 -0.215 0.000 1.239 341 Y CB 0.544 38.915 38.460 -0.149 0.000 1.170 341 Y HN 0.347 nan 8.280 nan 0.000 0.515 342 P HA 0.357 nan 4.420 nan 0.000 0.279 342 P C 0.135 177.321 177.300 -0.190 0.000 1.282 342 P CA 0.674 63.573 63.100 -0.336 0.000 0.788 342 P CB 1.687 33.166 31.700 -0.369 0.000 1.139 343 G N -0.899 107.834 108.800 -0.112 0.000 2.480 343 G HA2 -0.124 3.838 3.960 0.002 0.000 0.193 343 G HA3 -0.124 3.838 3.960 0.002 0.000 0.193 343 G C -0.039 174.854 174.900 -0.011 0.000 1.004 343 G CA -0.366 44.712 45.100 -0.038 0.000 0.696 343 G HN 0.615 nan 8.290 nan 0.000 0.478 344 N N 0.983 119.675 118.700 -0.013 0.000 2.425 344 N HA 0.401 5.143 4.740 0.002 0.000 0.289 344 N C -1.664 173.846 175.510 -0.000 0.000 1.074 344 N CA -0.552 52.501 53.050 0.006 0.000 0.905 344 N CB 1.647 40.149 38.487 0.026 0.000 1.586 344 N HN 0.196 nan 8.380 nan 0.000 0.490 345 N N 0.514 119.223 118.700 0.015 0.000 2.404 345 N HA 0.341 5.083 4.740 0.002 0.000 0.297 345 N C -0.368 175.183 175.510 0.068 0.000 1.163 345 N CA -0.434 52.640 53.050 0.040 0.000 0.864 345 N CB 0.871 39.395 38.487 0.061 0.000 1.247 345 N HN 0.489 nan 8.380 nan 0.000 0.510 346 N N -0.011 118.753 118.700 0.105 0.000 2.699 346 N HA -0.250 4.491 4.740 0.002 0.000 0.256 346 N C -1.067 174.483 175.510 0.065 0.000 0.993 346 N CA 0.534 53.635 53.050 0.086 0.000 0.759 346 N CB -0.703 37.829 38.487 0.074 0.000 0.906 346 N HN 0.541 nan 8.380 nan 0.000 0.541 347 N N -0.841 117.901 118.700 0.070 0.000 3.348 347 N HA 0.734 5.475 4.740 0.002 0.000 0.233 347 N C -0.756 174.804 175.510 0.083 0.000 1.440 347 N CA 0.445 53.539 53.050 0.074 0.000 0.887 347 N CB 1.510 40.035 38.487 0.063 0.000 1.410 347 N HN 0.317 nan 8.380 nan 0.000 0.502 348 G N -0.792 108.064 108.800 0.093 0.000 2.324 348 G HA2 0.454 4.415 3.960 0.002 0.000 0.293 348 G HA3 0.454 4.415 3.960 0.002 0.000 0.293 348 G C -2.089 172.876 174.900 0.107 0.000 1.297 348 G CA 0.120 45.274 45.100 0.090 0.000 0.853 348 G HN 0.912 nan 8.290 nan 0.000 0.535 349 V N -0.203 119.752 119.914 0.068 0.000 3.012 349 V HA 0.752 4.874 4.120 0.002 0.000 0.307 349 V C -0.090 175.910 176.094 -0.158 0.000 1.166 349 V CA -0.849 61.478 62.300 0.045 0.000 0.974 349 V CB 1.851 33.772 31.823 0.164 0.000 1.040 349 V HN 1.071 nan 8.190 nan 0.000 0.428 350 K N 3.491 123.526 120.400 -0.609 0.000 2.448 350 K HA 0.567 4.889 4.320 0.002 0.000 0.278 350 K C 0.042 176.533 176.600 -0.182 0.000 1.009 350 K CA 0.870 56.840 56.287 -0.528 0.000 0.995 350 K CB 0.657 32.570 32.500 -0.979 0.000 0.917 350 K HN 1.014 nan 8.250 nan 0.000 0.481 351 G N 2.452 111.222 108.800 -0.050 0.000 2.827 351 G HA2 0.690 4.651 3.960 0.002 0.000 0.296 351 G HA3 0.690 4.651 3.960 0.002 0.000 0.296 351 G C -1.552 173.425 174.900 0.128 0.000 1.362 351 G CA -0.817 44.322 45.100 0.067 0.000 0.809 351 G HN 0.662 nan 8.290 nan 0.000 0.522 352 F N -1.394 118.510 119.950 -0.076 0.000 2.831 352 F HA 0.872 5.401 4.527 0.003 0.000 0.318 352 F C -0.497 175.242 175.800 -0.103 0.000 1.174 352 F CA -0.758 57.180 58.000 -0.105 0.000 0.918 352 F CB 1.520 40.433 39.000 -0.146 0.000 1.364 352 F HN 1.224 nan 8.300 nan 0.000 0.475 353 S N -0.583 114.955 115.700 -0.270 0.000 2.615 353 S HA 0.669 5.140 4.470 0.002 0.000 0.268 353 S C -2.452 172.082 174.600 -0.109 0.000 1.146 353 S CA -0.831 57.206 58.200 -0.271 0.000 0.818 353 S CB 1.457 64.572 63.200 -0.142 0.000 1.111 353 S HN 0.862 nan 8.310 nan 0.000 0.465 354 Y N 0.698 121.076 120.300 0.131 0.000 2.338 354 Y HA 0.547 5.098 4.550 0.002 0.000 0.328 354 Y C -0.583 175.415 175.900 0.163 0.000 0.965 354 Y CA -0.725 57.404 58.100 0.050 0.000 1.208 354 Y CB 1.631 40.087 38.460 -0.007 0.000 1.132 354 Y HN 0.592 nan 8.280 nan 0.000 0.469 355 L N 4.258 125.686 121.223 0.341 0.000 2.272 355 L HA 0.401 4.743 4.340 0.002 0.000 0.284 355 L C -0.543 176.482 176.870 0.257 0.000 1.045 355 L CA -0.167 54.823 54.840 0.249 0.000 0.842 355 L CB 0.778 42.951 42.059 0.190 0.000 1.224 355 L HN 0.563 nan 8.230 nan 0.000 0.430 356 D N 2.728 123.252 120.400 0.207 0.000 2.968 356 D HA 0.395 5.037 4.640 0.002 0.000 0.301 356 D C 0.753 177.124 176.300 0.120 0.000 1.226 356 D CA 0.601 54.706 54.000 0.176 0.000 0.746 356 D CB 0.692 41.609 40.800 0.195 0.000 1.278 356 D HN 0.610 nan 8.370 nan 0.000 0.544 357 G N 0.267 109.123 108.800 0.092 0.000 2.622 357 G HA2 -0.384 3.577 3.960 0.002 0.000 0.307 357 G HA3 -0.384 3.577 3.960 0.002 0.000 0.307 357 G C 1.420 176.349 174.900 0.049 0.000 1.226 357 G CA 1.349 46.486 45.100 0.061 0.000 0.997 357 G HN 1.013 nan 8.290 nan 0.000 0.551 358 V N -1.326 118.612 119.914 0.040 0.000 2.809 358 V HA 0.123 4.244 4.120 0.002 0.000 0.256 358 V C 1.654 177.771 176.094 0.038 0.000 1.080 358 V CA 2.603 64.917 62.300 0.023 0.000 1.102 358 V CB -0.510 31.326 31.823 0.021 0.000 0.705 358 V HN 0.713 nan 8.190 nan 0.000 0.475 359 N N 1.204 119.956 118.700 0.086 0.000 2.843 359 N HA 0.112 4.854 4.740 0.002 0.000 0.284 359 N C -0.284 175.368 175.510 0.237 0.000 1.274 359 N CA 0.159 53.303 53.050 0.158 0.000 1.045 359 N CB -0.638 37.922 38.487 0.123 0.000 1.370 359 N HN 0.558 nan 8.380 nan 0.000 0.525 360 T N 0.444 115.089 114.554 0.151 0.000 2.771 360 T HA 0.358 4.710 4.350 0.002 0.000 0.281 360 T C -0.957 173.821 174.700 0.130 0.000 0.982 360 T CA -0.219 61.987 62.100 0.177 0.000 0.978 360 T CB 0.531 69.443 68.868 0.074 0.000 0.930 360 T HN 0.196 nan 8.240 nan 0.000 0.447 361 W N 3.096 124.486 121.300 0.151 0.000 2.739 361 W HA 0.640 5.302 4.660 0.003 0.000 0.331 361 W C -1.037 175.486 176.519 0.007 0.000 1.049 361 W CA -0.826 56.611 57.345 0.153 0.000 1.234 361 W CB 1.202 30.892 29.460 0.383 0.000 1.404 361 W HN 0.347 nan 8.180 nan 0.000 0.477 362 L N 3.190 124.472 121.223 0.098 0.000 2.329 362 L HA 0.875 5.217 4.340 0.002 0.000 0.279 362 L C 0.629 177.310 176.870 -0.315 0.000 1.014 362 L CA -0.986 53.754 54.840 -0.167 0.000 0.814 362 L CB 1.374 43.339 42.059 -0.156 0.000 1.257 362 L HN 0.558 nan 8.230 nan 0.000 0.424 363 G N 2.054 110.469 108.800 -0.642 0.000 2.417 363 G HA2 0.834 4.796 3.960 0.002 0.000 0.334 363 G HA3 0.834 4.796 3.960 0.002 0.000 0.334 363 G C -0.992 173.554 174.900 -0.590 0.000 1.150 363 G CA -0.500 44.213 45.100 -0.645 0.000 0.923 363 G HN 0.796 nan 8.290 nan 0.000 0.485 364 R N -0.943 119.016 120.500 -0.902 0.000 2.709 364 R HA 0.520 4.862 4.340 0.002 0.000 0.270 364 R C -0.476 175.342 176.300 -0.804 0.000 1.038 364 R CA -0.789 54.919 56.100 -0.654 0.000 0.872 364 R CB 0.260 30.353 30.300 -0.344 0.000 1.259 364 R HN 0.682 nan 8.270 nan 0.000 0.473 365 T N -0.585 113.763 114.554 -0.343 0.000 2.898 365 T HA 0.267 4.619 4.350 0.002 0.000 0.301 365 T C 1.430 176.049 174.700 -0.135 0.000 1.049 365 T CA -0.643 61.374 62.100 -0.137 0.000 1.095 365 T CB 0.592 69.490 68.868 0.050 0.000 0.976 365 T HN 0.549 nan 8.240 nan 0.000 0.539 366 I N 0.782 121.313 120.570 -0.065 0.000 2.277 366 I HA -0.032 4.140 4.170 0.002 0.000 0.243 366 I C 1.997 178.098 176.117 -0.027 0.000 1.094 366 I CA 0.551 61.820 61.300 -0.052 0.000 1.393 366 I CB -0.325 37.661 38.000 -0.023 0.000 1.078 366 I HN 0.712 nan 8.210 nan 0.000 0.417 367 S N 1.350 117.052 115.700 0.003 0.000 2.562 367 S HA 0.084 4.555 4.470 0.002 0.000 0.281 367 S C 1.044 175.656 174.600 0.019 0.000 1.333 367 S CA -0.426 57.785 58.200 0.018 0.000 1.052 367 S CB 0.612 63.843 63.200 0.051 0.000 0.884 367 S HN 0.335 nan 8.310 nan 0.000 0.506 368 I N 1.870 122.449 120.570 0.015 0.000 3.728 368 I HA 0.365 4.536 4.170 0.002 0.000 0.307 368 I C 1.456 177.593 176.117 0.033 0.000 1.276 368 I CA 0.459 61.767 61.300 0.014 0.000 1.285 368 I CB -0.188 37.814 38.000 0.004 0.000 1.038 368 I HN 0.547 nan 8.210 nan 0.000 0.445 369 A N 0.959 123.807 122.820 0.047 0.000 2.035 369 A HA 0.373 4.694 4.320 0.002 0.000 0.208 369 A C 1.231 178.866 177.584 0.084 0.000 1.206 369 A CA 0.771 52.843 52.037 0.058 0.000 0.773 369 A CB -0.128 18.904 19.000 0.054 0.000 0.878 369 A HN 0.560 nan 8.150 nan 0.000 0.469 370 S N -1.428 114.342 115.700 0.117 0.000 2.685 370 S HA 0.570 5.042 4.470 0.002 0.000 0.282 370 S C -0.714 174.011 174.600 0.208 0.000 1.159 370 S CA -0.837 57.463 58.200 0.168 0.000 0.833 370 S CB 0.853 64.197 63.200 0.241 0.000 1.151 370 S HN 0.227 nan 8.310 nan 0.000 0.485 371 R N 1.195 121.845 120.500 0.251 0.000 3.688 371 R HA 0.415 4.757 4.340 0.002 0.000 0.194 371 R C -0.371 176.186 176.300 0.428 0.000 1.677 371 R CA -0.024 56.249 56.100 0.288 0.000 1.351 371 R CB -0.083 30.362 30.300 0.242 0.000 1.338 371 R HN 0.495 nan 8.270 nan 0.000 0.731 372 S N 0.718 116.604 115.700 0.310 0.000 2.557 372 S HA 0.651 5.122 4.470 0.002 0.000 0.291 372 S C -0.063 174.609 174.600 0.121 0.000 1.116 372 S CA 0.123 58.446 58.200 0.204 0.000 0.992 372 S CB 1.417 64.670 63.200 0.089 0.000 1.028 372 S HN 0.828 nan 8.310 nan 0.000 0.484 373 G N 2.652 111.515 108.800 0.105 0.000 2.880 373 G HA2 -0.129 3.833 3.960 0.002 0.000 0.617 373 G HA3 -0.129 3.833 3.960 0.002 0.000 0.617 373 G C -1.285 173.745 174.900 0.217 0.000 1.493 373 G CA -0.014 45.155 45.100 0.115 0.000 0.916 373 G HN 1.240 nan 8.290 nan 0.000 0.553 374 Y N 0.401 120.748 120.300 0.078 0.000 2.474 374 Y HA 0.529 5.080 4.550 0.002 0.000 0.326 374 Y C -0.336 175.608 175.900 0.074 0.000 1.160 374 Y CA -0.097 58.051 58.100 0.079 0.000 1.056 374 Y CB 1.523 40.058 38.460 0.125 0.000 1.330 374 Y HN 1.091 nan 8.280 nan 0.000 0.447 375 E N 4.884 124.916 120.200 -0.280 0.000 2.408 375 E HA 0.600 4.951 4.350 0.002 0.000 0.275 375 E C -1.745 174.754 176.600 -0.167 0.000 0.935 375 E CA -1.301 55.058 56.400 -0.069 0.000 0.775 375 E CB 2.346 32.017 29.700 -0.047 0.000 1.277 375 E HN 0.358 nan 8.360 nan 0.000 0.455 376 M N 2.342 121.960 119.600 0.030 0.000 2.294 376 M HA 0.454 4.936 4.480 0.002 0.000 0.335 376 M C -1.032 175.466 176.300 0.330 0.000 1.079 376 M CA -0.730 54.630 55.300 0.101 0.000 0.982 376 M CB 0.928 33.547 32.600 0.033 0.000 1.651 376 M HN 0.592 nan 8.290 nan 0.000 0.437 377 L N 2.673 124.017 121.223 0.202 0.000 2.356 377 L HA 0.508 4.850 4.340 0.002 0.000 0.277 377 L C 0.133 176.834 176.870 -0.282 0.000 0.996 377 L CA -0.685 54.145 54.840 -0.017 0.000 0.822 377 L CB 2.218 44.223 42.059 -0.089 0.000 1.256 377 L HN 0.615 nan 8.230 nan 0.000 0.413 378 K N 3.117 123.009 120.400 -0.847 0.000 2.284 378 K HA 0.436 4.758 4.320 0.002 0.000 0.287 378 K C -1.205 175.076 176.600 -0.531 0.000 1.081 378 K CA -0.320 55.225 56.287 -1.237 0.000 0.910 378 K CB 0.815 32.356 32.500 -1.597 0.000 1.088 378 K HN 0.390 nan 8.250 nan 0.000 0.478 379 V N 7.550 127.253 119.914 -0.351 0.000 2.327 379 V HA 0.228 4.349 4.120 0.002 0.000 0.272 379 V C -2.361 173.650 176.094 -0.137 0.000 1.019 379 V CA -2.079 60.103 62.300 -0.196 0.000 0.814 379 V CB 1.048 32.788 31.823 -0.139 0.000 1.040 379 V HN 0.795 nan 8.190 nan 0.000 0.440 380 P HA 0.112 nan 4.420 nan 0.000 0.261 380 P C 0.518 177.796 177.300 -0.037 0.000 1.183 380 P CA 0.568 63.627 63.100 -0.069 0.000 0.761 380 P CB 0.149 31.813 31.700 -0.060 0.000 0.785 381 N N 1.484 120.179 118.700 -0.009 0.000 2.741 381 N HA -0.257 4.484 4.740 0.002 0.000 0.250 381 N C 1.060 176.570 175.510 -0.000 0.000 1.115 381 N CA 0.981 54.034 53.050 0.005 0.000 0.724 381 N CB -1.505 36.983 38.487 0.002 0.000 1.090 381 N HN 0.509 nan 8.380 nan 0.000 0.558 382 A N 0.532 123.347 122.820 -0.008 0.000 1.927 382 A HA -0.194 4.128 4.320 0.002 0.000 0.220 382 A C 2.286 179.874 177.584 0.005 0.000 1.185 382 A CA 1.870 53.899 52.037 -0.015 0.000 0.639 382 A CB -0.337 18.649 19.000 -0.024 0.000 0.820 382 A HN 0.324 nan 8.150 nan 0.000 0.451 383 L N 0.129 121.366 121.223 0.025 0.000 2.079 383 L HA -0.128 4.213 4.340 0.002 0.000 0.210 383 L C 2.438 179.328 176.870 0.033 0.000 1.081 383 L CA 2.971 57.832 54.840 0.035 0.000 0.752 383 L CB -0.561 41.526 42.059 0.047 0.000 0.896 383 L HN 0.593 nan 8.230 nan 0.000 0.433 384 T N -5.319 109.250 114.554 0.025 0.000 2.985 384 T HA 0.135 4.487 4.350 0.002 0.000 0.254 384 T C 0.488 175.195 174.700 0.013 0.000 1.021 384 T CA -0.112 62.001 62.100 0.022 0.000 0.957 384 T CB -0.156 68.725 68.868 0.021 0.000 1.047 384 T HN 0.203 nan 8.240 nan 0.000 0.511 385 D N 3.042 123.445 120.400 0.004 0.000 2.412 385 D HA 0.196 4.838 4.640 0.002 0.000 0.224 385 D C 0.279 176.571 176.300 -0.012 0.000 1.093 385 D CA -0.544 53.453 54.000 -0.005 0.000 0.850 385 D CB 1.198 41.991 40.800 -0.012 0.000 1.046 385 D HN 0.259 nan 8.370 nan 0.000 0.507 386 D N 2.614 123.009 120.400 -0.008 0.000 2.371 386 D HA -0.085 4.556 4.640 0.002 0.000 0.234 386 D C 0.435 176.718 176.300 -0.029 0.000 1.049 386 D CA 0.572 54.564 54.000 -0.014 0.000 0.907 386 D CB 0.120 40.920 40.800 -0.000 0.000 0.891 386 D HN 0.339 nan 8.370 nan 0.000 0.531 387 K N -0.182 120.200 120.400 -0.031 0.000 2.483 387 K HA 0.096 4.418 4.320 0.002 0.000 0.206 387 K C -0.007 176.566 176.600 -0.046 0.000 1.086 387 K CA -0.170 56.094 56.287 -0.038 0.000 1.052 387 K CB 1.011 33.495 32.500 -0.028 0.000 0.904 387 K HN 0.109 nan 8.250 nan 0.000 0.557 388 S N 1.682 117.354 115.700 -0.047 0.000 2.537 388 S HA 0.171 4.642 4.470 0.002 0.000 0.286 388 S C 0.045 174.603 174.600 -0.070 0.000 1.299 388 S CA -0.177 57.991 58.200 -0.054 0.000 1.067 388 S CB 0.932 64.102 63.200 -0.050 0.000 0.864 388 S HN -0.032 nan 8.310 nan 0.000 0.494 389 K N 1.820 122.176 120.400 -0.072 0.000 2.433 389 K HA 0.609 4.931 4.320 0.002 0.000 0.252 389 K C -3.073 173.471 176.600 -0.095 0.000 1.015 389 K CA -2.346 53.893 56.287 -0.081 0.000 0.860 389 K CB 0.989 33.449 32.500 -0.067 0.000 1.359 389 K HN 0.305 nan 8.250 nan 0.000 0.452 390 P HA 0.154 nan 4.420 nan 0.000 0.275 390 P C 0.287 177.518 177.300 -0.114 0.000 1.228 390 P CA 0.029 63.052 63.100 -0.128 0.000 0.786 390 P CB 0.581 32.215 31.700 -0.111 0.000 0.927 391 T N -1.915 112.548 114.554 -0.151 0.000 3.003 391 T HA 0.238 4.590 4.350 0.002 0.000 0.261 391 T C 0.314 174.961 174.700 -0.089 0.000 1.003 391 T CA 0.019 62.055 62.100 -0.107 0.000 0.917 391 T CB 0.245 69.051 68.868 -0.103 0.000 1.084 391 T HN 0.455 nan 8.240 nan 0.000 0.522 395 Q N -0.231 119.838 119.800 0.448 0.000 2.281 395 Q HA 0.537 4.879 4.340 0.002 0.000 0.263 395 Q C -1.105 175.078 176.000 0.306 0.000 0.989 395 Q CA -0.531 55.515 55.803 0.404 0.000 0.852 395 Q CB 1.938 30.989 28.738 0.522 0.000 1.337 395 Q HN 0.562 nan 8.270 nan 0.000 0.418 396 T N 4.935 119.646 114.554 0.262 0.000 2.832 396 T HA 0.261 4.612 4.350 0.002 0.000 0.296 396 T C 0.907 175.790 174.700 0.305 0.000 0.968 396 T CA -0.322 61.915 62.100 0.228 0.000 1.107 396 T CB 0.484 69.454 68.868 0.170 0.000 0.916 396 T HN 0.486 nan 8.240 nan 0.000 0.517 397 I N 2.353 123.125 120.570 0.336 0.000 3.039 397 I HA 0.204 4.375 4.170 0.002 0.000 0.270 397 I C 0.484 176.830 176.117 0.382 0.000 1.150 397 I CA 0.662 62.226 61.300 0.439 0.000 1.448 397 I CB -0.127 38.183 38.000 0.515 0.000 1.197 397 I HN 0.290 nan 8.210 nan 0.000 0.450 398 V N 2.885 122.982 119.914 0.305 0.000 2.686 398 V HA 0.381 4.503 4.120 0.002 0.000 0.306 398 V C 0.006 176.178 176.094 0.131 0.000 1.065 398 V CA -0.774 61.653 62.300 0.212 0.000 0.894 398 V CB 2.771 34.742 31.823 0.246 0.000 1.004 398 V HN 0.030 nan 8.190 nan 0.000 0.424 399 L N 2.784 124.039 121.223 0.054 0.000 2.461 399 L HA 0.216 4.558 4.340 0.002 0.000 0.272 399 L C 1.739 178.596 176.870 -0.020 0.000 1.197 399 L CA 0.241 55.088 54.840 0.011 0.000 0.836 399 L CB 0.134 42.176 42.059 -0.027 0.000 1.105 399 L HN 0.781 nan 8.230 nan 0.000 0.477 400 N N 0.169 118.849 118.700 -0.032 0.000 2.585 400 N HA -0.125 4.617 4.740 0.002 0.000 0.188 400 N C 0.899 176.316 175.510 -0.155 0.000 1.102 400 N CA 1.039 54.050 53.050 -0.065 0.000 0.920 400 N CB 0.266 38.725 38.487 -0.047 0.000 0.963 400 N HN 0.808 nan 8.380 nan 0.000 0.447 401 T N -3.074 111.381 114.554 -0.164 0.000 3.188 401 T HA 0.203 4.554 4.350 0.002 0.000 0.250 401 T C -0.243 174.247 174.700 -0.350 0.000 1.077 401 T CA -0.237 61.716 62.100 -0.246 0.000 0.967 401 T CB 0.308 69.080 68.868 -0.161 0.000 1.006 401 T HN -0.036 nan 8.240 nan 0.000 0.552 402 D N 0.214 120.423 120.400 -0.318 0.000 2.527 402 D HA 0.287 4.928 4.640 0.002 0.000 0.233 402 D C -0.931 175.205 176.300 -0.272 0.000 1.063 402 D CA -0.669 53.143 54.000 -0.313 0.000 0.880 402 D CB 1.527 42.268 40.800 -0.098 0.000 1.457 402 D HN 0.343 nan 8.370 nan 0.000 0.475 403 W N 1.383 122.719 121.300 0.060 0.000 2.238 403 W HA 0.220 4.881 4.660 0.002 0.000 0.321 403 W C 1.365 177.946 176.519 0.102 0.000 1.293 403 W CA -0.297 57.090 57.345 0.070 0.000 1.204 403 W CB 0.820 30.310 29.460 0.050 0.000 1.167 403 W HN 0.291 nan 8.180 nan 0.000 0.553 404 S N 1.966 117.919 115.700 0.422 0.000 3.362 404 S HA 0.982 5.454 4.470 0.002 0.000 0.235 404 S C 0.239 175.015 174.600 0.292 0.000 1.026 404 S CA -0.125 58.270 58.200 0.324 0.000 1.257 404 S CB 1.337 64.754 63.200 0.363 0.000 1.187 404 S HN 0.879 nan 8.310 nan 0.000 0.660 405 G N -0.756 108.222 108.800 0.297 0.000 2.513 405 G HA2 0.316 4.277 3.960 0.002 0.000 0.182 405 G HA3 0.316 4.277 3.960 0.002 0.000 0.182 405 G C -1.692 173.456 174.900 0.413 0.000 1.190 405 G CA -0.776 44.504 45.100 0.299 0.000 0.987 405 G HN 0.532 nan 8.290 nan 0.000 0.479 406 Y N 1.551 121.955 120.300 0.174 0.000 2.511 406 Y HA 0.497 5.048 4.550 0.002 0.000 0.347 406 Y C 1.280 177.255 175.900 0.125 0.000 1.257 406 Y CA -0.253 57.960 58.100 0.188 0.000 1.469 406 Y CB 0.910 39.511 38.460 0.235 0.000 1.353 406 Y HN 0.810 nan 8.280 nan 0.000 0.617 407 S N -0.175 115.599 115.700 0.124 0.000 2.556 407 S HA 0.939 5.410 4.470 0.002 0.000 0.271 407 S C -0.482 173.912 174.600 -0.343 0.000 1.135 407 S CA -0.395 57.651 58.200 -0.257 0.000 0.858 407 S CB 2.203 65.378 63.200 -0.042 0.000 1.114 407 S HN 1.028 nan 8.310 nan 0.000 0.468 408 G N 0.481 108.642 108.800 -1.066 0.000 2.649 408 G HA2 0.664 4.626 3.960 0.002 0.000 0.290 408 G HA3 0.664 4.626 3.960 0.002 0.000 0.290 408 G C -1.050 173.493 174.900 -0.596 0.000 1.426 408 G CA -0.410 44.394 45.100 -0.494 0.000 0.794 408 G HN 1.369 nan 8.290 nan 0.000 0.483 409 S N -0.962 114.626 115.700 -0.187 0.000 2.608 409 S HA 0.907 5.378 4.470 0.002 0.000 0.291 409 S C -0.673 174.090 174.600 0.272 0.000 1.146 409 S CA -0.639 57.506 58.200 -0.093 0.000 1.043 409 S CB 1.415 64.545 63.200 -0.116 0.000 1.037 409 S HN 1.800 nan 8.310 nan 0.000 0.520 410 F N -1.473 118.541 119.950 0.106 0.000 2.719 410 F HA 0.792 5.320 4.527 0.002 0.000 0.309 410 F C -1.539 174.312 175.800 0.085 0.000 1.138 410 F CA -1.336 56.731 58.000 0.112 0.000 0.943 410 F CB 1.165 40.237 39.000 0.121 0.000 1.304 410 F HN 0.596 nan 8.300 nan 0.000 0.445 411 M N 1.985 121.596 119.600 0.019 0.000 2.520 411 M HA 0.279 4.761 4.480 0.002 0.000 0.283 411 M C -1.125 175.200 176.300 0.042 0.000 1.237 411 M CA -0.680 54.530 55.300 -0.149 0.000 0.885 411 M CB 2.345 34.854 32.600 -0.153 0.000 1.727 411 M HN 0.887 nan 8.290 nan 0.000 0.468 412 D N 0.989 121.411 120.400 0.038 0.000 2.261 412 D HA 0.846 5.487 4.640 0.002 0.000 0.289 412 D C -0.593 175.709 176.300 0.003 0.000 1.162 412 D CA 0.515 54.621 54.000 0.177 0.000 1.089 412 D CB 0.943 41.882 40.800 0.232 0.000 1.162 412 D HN 0.897 nan 8.370 nan 0.000 0.521 413 A N -1.418 121.535 122.820 0.222 0.000 2.563 413 A HA 0.231 4.552 4.320 0.002 0.000 0.527 413 A C -0.772 176.888 177.584 0.127 0.000 0.593 413 A CA -0.546 51.593 52.037 0.169 0.000 0.401 413 A CB -0.705 18.380 19.000 0.142 0.000 2.825 413 A HN 0.361 nan 8.150 nan 0.000 0.490 414 E N 0.073 120.329 120.200 0.094 0.000 2.351 414 E HA 0.639 4.990 4.350 0.002 0.000 0.255 414 E C 0.782 177.404 176.600 0.038 0.000 1.188 414 E CA 0.791 57.229 56.400 0.063 0.000 0.940 414 E CB 0.834 30.564 29.700 0.050 0.000 1.094 414 E HN 2.484 nan 8.360 nan 0.000 0.474 415 G N 0.655 109.465 108.800 0.016 0.000 2.566 415 G HA2 -0.175 3.787 3.960 0.002 0.000 0.599 415 G HA3 -0.175 3.787 3.960 0.002 0.000 0.599 415 G C -0.135 174.743 174.900 -0.037 0.000 1.292 415 G CA -0.230 44.864 45.100 -0.009 0.000 0.922 415 G HN 0.408 nan 8.290 nan 0.000 0.514 416 E N -0.976 119.189 120.200 -0.059 0.000 2.481 416 E HA 0.361 4.713 4.350 0.002 0.000 0.198 416 E C 0.978 177.483 176.600 -0.158 0.000 1.027 416 E CA 0.820 57.164 56.400 -0.093 0.000 0.900 416 E CB 0.195 29.854 29.700 -0.068 0.000 0.993 416 E HN 1.041 nan 8.360 nan 0.000 0.482 417 c N -1.606 116.900 118.600 -0.157 0.000 3.171 417 c HA 0.602 5.173 4.570 0.002 0.000 0.308 417 c C -0.925 173.081 174.090 -0.140 0.000 1.334 417 c CA -1.473 54.732 56.329 -0.208 0.000 1.473 417 c CB 0.229 42.666 42.510 -0.121 0.000 1.866 417 c HN -0.012 nan 8.230 nan 0.000 0.465 418 Y N 0.788 121.054 120.300 -0.056 0.000 2.327 418 Y HA 0.544 5.095 4.550 0.002 0.000 0.336 418 Y C 0.957 176.777 175.900 -0.133 0.000 1.035 418 Y CA -0.360 57.695 58.100 -0.075 0.000 1.165 418 Y CB 0.557 38.995 38.460 -0.037 0.000 1.181 418 Y HN 0.725 nan 8.280 nan 0.000 0.494 419 R N 2.896 123.403 120.500 0.012 0.000 2.220 419 R HA 0.579 4.920 4.340 0.002 0.000 0.340 419 R C -0.287 175.846 176.300 -0.279 0.000 1.076 419 R CA -0.514 55.496 56.100 -0.151 0.000 0.920 419 R CB 0.153 30.385 30.300 -0.115 0.000 1.062 419 R HN 0.851 nan 8.270 nan 0.000 0.469 420 A N 4.155 126.710 122.820 -0.441 0.000 2.546 420 A HA 0.180 4.501 4.320 0.002 0.000 0.243 420 A C -0.321 177.005 177.584 -0.430 0.000 1.063 420 A CA -0.095 51.516 52.037 -0.710 0.000 0.757 420 A CB 0.015 18.210 19.000 -1.341 0.000 0.991 420 A HN 0.875 nan 8.150 nan 0.000 0.503 421 c N 0.979 119.310 118.600 -0.449 0.000 3.080 421 c HA 0.942 5.513 4.570 0.002 0.000 0.307 421 c C -0.592 173.204 174.090 -0.490 0.000 1.311 421 c CA -0.479 55.451 56.329 -0.665 0.000 1.533 421 c CB 1.179 42.707 42.510 -1.636 0.000 1.970 421 c HN 1.046 nan 8.230 nan 0.000 0.467 422 F N -0.266 119.353 119.950 -0.552 0.000 2.713 422 F HA 0.782 5.310 4.527 0.002 0.000 0.311 422 F C -1.350 174.379 175.800 -0.119 0.000 1.141 422 F CA -1.216 56.456 58.000 -0.546 0.000 0.939 422 F CB 0.805 39.059 39.000 -1.244 0.000 1.325 422 F HN 0.715 nan 8.300 nan 0.000 0.453 423 Y N -0.247 120.072 120.300 0.033 0.000 2.570 423 Y HA 0.903 5.454 4.550 0.002 0.000 0.345 423 Y C -1.955 173.949 175.900 0.007 0.000 1.014 423 Y CA -2.017 56.044 58.100 -0.064 0.000 1.063 423 Y CB 1.633 40.030 38.460 -0.105 0.000 1.272 423 Y HN 0.599 nan 8.280 nan 0.000 0.477 424 V N 1.808 121.717 119.914 -0.008 0.000 2.588 424 V HA 0.299 4.420 4.120 0.002 0.000 0.304 424 V C -0.641 175.537 176.094 0.141 0.000 1.042 424 V CA -1.014 61.238 62.300 -0.081 0.000 0.877 424 V CB 1.570 33.234 31.823 -0.266 0.000 0.996 424 V HN 0.888 nan 8.190 nan 0.000 0.425 425 E N 4.661 124.995 120.200 0.223 0.000 2.223 425 E HA 0.387 4.738 4.350 0.002 0.000 0.282 425 E C -1.137 175.562 176.600 0.165 0.000 1.046 425 E CA -0.504 56.023 56.400 0.211 0.000 0.857 425 E CB 0.872 30.725 29.700 0.255 0.000 1.055 425 E HN 0.642 nan 8.360 nan 0.000 0.409 426 L N 7.183 128.492 121.223 0.144 0.000 2.314 426 L HA 0.365 4.706 4.340 0.002 0.000 0.275 426 L C -0.043 176.922 176.870 0.158 0.000 1.068 426 L CA -0.548 54.395 54.840 0.172 0.000 0.894 426 L CB 0.219 42.378 42.059 0.167 0.000 1.275 426 L HN 0.522 nan 8.230 nan 0.000 0.432 427 I N 3.649 124.307 120.570 0.148 0.000 2.556 427 I HA 0.189 4.361 4.170 0.002 0.000 0.284 427 I C 0.313 176.464 176.117 0.057 0.000 1.114 427 I CA -0.005 61.337 61.300 0.070 0.000 1.418 427 I CB 0.272 38.266 38.000 -0.011 0.000 1.394 427 I HN 0.494 nan 8.210 nan 0.000 0.552 428 R N 4.176 124.718 120.500 0.070 0.000 2.807 428 R HA 0.771 5.113 4.340 0.002 0.000 0.276 428 R C 0.172 176.458 176.300 -0.023 0.000 0.979 428 R CA -0.416 55.726 56.100 0.070 0.000 0.928 428 R CB 1.534 31.982 30.300 0.248 0.000 1.191 428 R HN 0.904 nan 8.270 nan 0.000 0.471 429 G N 1.669 110.255 108.800 -0.356 0.000 2.484 429 G HA2 -0.244 3.717 3.960 0.002 0.000 0.225 429 G HA3 -0.244 3.717 3.960 0.002 0.000 0.225 429 G C -0.837 173.762 174.900 -0.502 0.000 1.250 429 G CA -0.681 44.005 45.100 -0.689 0.000 0.926 429 G HN 0.507 nan 8.290 nan 0.000 0.581 430 R N 1.664 121.900 120.500 -0.440 0.000 2.643 430 R HA 0.326 4.667 4.340 0.002 0.000 0.270 430 R C -1.143 174.979 176.300 -0.297 0.000 1.061 430 R CA -0.561 55.326 56.100 -0.355 0.000 1.107 430 R CB 0.873 30.992 30.300 -0.301 0.000 0.999 430 R HN 0.438 nan 8.270 nan 0.000 0.460 431 P HA 0.002 nan 4.420 nan 0.000 0.245 431 P C 0.103 177.198 177.300 -0.342 0.000 1.203 431 P CA 0.586 63.513 63.100 -0.287 0.000 0.792 431 P CB 0.492 32.065 31.700 -0.212 0.000 0.997 432 K N 0.857 120.968 120.400 -0.482 0.000 2.148 432 K HA -0.016 4.305 4.320 0.002 0.000 0.204 432 K C 0.731 177.091 176.600 -0.401 0.000 1.050 432 K CA 0.952 56.897 56.287 -0.569 0.000 0.942 432 K CB -0.105 31.614 32.500 -1.302 0.000 0.724 432 K HN 0.415 nan 8.250 nan 0.000 0.446 433 E N 1.851 121.792 120.200 -0.431 0.000 2.546 433 E HA 0.021 4.373 4.350 0.002 0.000 0.227 433 E C -0.564 175.787 176.600 -0.415 0.000 1.009 433 E CA -0.217 55.986 56.400 -0.327 0.000 0.813 433 E CB 0.676 30.196 29.700 -0.299 0.000 1.269 433 E HN 0.149 nan 8.360 nan 0.000 0.432 434 D N 1.405 121.586 120.400 -0.366 0.000 2.328 434 D HA -0.073 4.569 4.640 0.002 0.000 0.226 434 D C 0.910 176.902 176.300 -0.514 0.000 1.066 434 D CA 0.132 53.860 54.000 -0.454 0.000 0.861 434 D CB 0.209 40.775 40.800 -0.391 0.000 0.912 434 D HN 0.125 nan 8.370 nan 0.000 0.521 435 K N 0.045 120.204 120.400 -0.401 0.000 2.288 435 K HA 0.030 4.351 4.320 0.002 0.000 0.201 435 K C 0.845 177.195 176.600 -0.417 0.000 1.048 435 K CA 0.616 56.700 56.287 -0.339 0.000 0.956 435 K CB 0.300 32.687 32.500 -0.188 0.000 0.746 435 K HN 0.255 nan 8.250 nan 0.000 0.461 436 V N -3.280 116.294 119.914 -0.568 0.000 2.850 436 V HA 0.269 4.390 4.120 0.002 0.000 0.315 436 V C -0.057 175.590 176.094 -0.745 0.000 1.064 436 V CA -1.013 60.901 62.300 -0.643 0.000 0.979 436 V CB 1.118 32.244 31.823 -1.162 0.000 1.039 436 V HN 0.187 nan 8.190 nan 0.000 0.452 437 W N 1.116 122.200 121.300 -0.358 0.000 3.290 437 W HA 0.353 5.014 4.660 0.002 0.000 0.287 437 W C 0.663 177.115 176.519 -0.111 0.000 1.288 437 W CA -0.548 56.685 57.345 -0.187 0.000 1.725 437 W CB 0.292 29.724 29.460 -0.046 0.000 1.103 437 W HN 0.787 nan 8.180 nan 0.000 0.670 438 W N -0.431 120.900 121.300 0.052 0.000 2.671 438 W HA 0.780 5.441 4.660 0.003 0.000 0.360 438 W C -0.789 175.667 176.519 -0.105 0.000 1.128 438 W CA -1.057 56.278 57.345 -0.018 0.000 1.184 438 W CB 0.336 29.772 29.460 -0.040 0.000 1.415 438 W HN -0.530 nan 8.180 nan 0.000 0.604 439 T N 1.473 116.252 114.554 0.375 0.000 2.928 439 T HA 0.411 4.762 4.350 0.002 0.000 0.296 439 T C -0.855 174.007 174.700 0.270 0.000 1.000 439 T CA -0.198 62.039 62.100 0.229 0.000 0.989 439 T CB 2.085 70.962 68.868 0.015 0.000 1.005 439 T HN 0.517 nan 8.240 nan 0.000 0.442 440 S N 2.125 117.992 115.700 0.277 0.000 2.973 440 S HA 0.809 5.280 4.470 0.002 0.000 0.317 440 S C -1.727 172.911 174.600 0.062 0.000 1.196 440 S CA -0.715 57.525 58.200 0.067 0.000 0.894 440 S CB 1.239 64.354 63.200 -0.142 0.000 1.292 440 S HN 0.946 nan 8.310 nan 0.000 0.614 441 N N -0.417 118.293 118.700 0.017 0.000 3.227 441 N HA 0.387 5.128 4.740 0.002 0.000 0.241 441 N C -1.533 174.004 175.510 0.044 0.000 1.480 441 N CA -0.355 52.725 53.050 0.051 0.000 0.886 441 N CB 1.117 39.632 38.487 0.046 0.000 1.406 441 N HN 0.710 nan 8.380 nan 0.000 0.514 442 S N -0.498 115.249 115.700 0.079 0.000 2.745 442 S HA 0.801 5.273 4.470 0.002 0.000 0.306 442 S C -0.648 173.997 174.600 0.074 0.000 1.137 442 S CA -0.783 57.470 58.200 0.089 0.000 0.900 442 S CB 1.373 64.640 63.200 0.112 0.000 1.176 442 S HN 0.546 nan 8.310 nan 0.000 0.520 443 I N 0.786 121.386 120.570 0.049 0.000 2.569 443 I HA 0.690 4.862 4.170 0.002 0.000 0.296 443 I C -1.102 174.999 176.117 -0.026 0.000 1.028 443 I CA -1.130 60.125 61.300 -0.074 0.000 1.082 443 I CB 2.076 39.788 38.000 -0.480 0.000 1.264 443 I HN 0.534 nan 8.210 nan 0.000 0.429 444 V N 4.885 124.780 119.914 -0.032 0.000 2.789 444 V HA 0.801 4.922 4.120 0.002 0.000 0.311 444 V C -0.774 175.255 176.094 -0.108 0.000 1.073 444 V CA -0.043 62.229 62.300 -0.046 0.000 0.921 444 V CB 2.292 34.110 31.823 -0.008 0.000 1.009 444 V HN 0.903 nan 8.190 nan 0.000 0.426 445 S N 7.342 122.960 115.700 -0.136 0.000 2.541 445 S HA 0.848 5.320 4.470 0.002 0.000 0.271 445 S C -1.096 173.322 174.600 -0.302 0.000 1.133 445 S CA -0.961 57.133 58.200 -0.178 0.000 0.876 445 S CB 2.045 65.367 63.200 0.203 0.000 1.105 445 S HN 0.723 nan 8.310 nan 0.000 0.470 446 M N 1.046 120.223 119.600 -0.704 0.000 2.658 446 M HA 0.652 5.133 4.480 0.002 0.000 0.295 446 M C -1.044 174.918 176.300 -0.563 0.000 1.248 446 M CA -0.435 54.507 55.300 -0.596 0.000 0.843 446 M CB 1.480 33.714 32.600 -0.609 0.000 1.749 446 M HN 0.831 nan 8.290 nan 0.000 0.464 447 c N 0.225 118.514 118.600 -0.517 0.000 3.080 447 c HA 0.721 5.293 4.570 0.002 0.000 0.307 447 c C 0.504 174.361 174.090 -0.387 0.000 1.311 447 c CA -0.709 55.354 56.329 -0.442 0.000 1.533 447 c CB 2.189 44.377 42.510 -0.538 0.000 1.970 447 c HN 1.007 nan 8.230 nan 0.000 0.467 448 S N 0.937 116.338 115.700 -0.498 0.000 2.603 448 S HA 0.617 5.088 4.470 0.002 0.000 0.268 448 S C -0.350 174.023 174.600 -0.378 0.000 1.317 448 S CA -0.258 57.429 58.200 -0.854 0.000 1.012 448 S CB 1.234 63.720 63.200 -1.191 0.000 0.926 448 S HN 0.950 nan 8.310 nan 0.000 0.539 449 S N -0.099 115.350 115.700 -0.418 0.000 2.548 449 S HA 0.514 4.985 4.470 0.002 0.000 0.286 449 S C 0.860 175.261 174.600 -0.331 0.000 1.098 449 S CA -0.167 57.903 58.200 -0.216 0.000 0.930 449 S CB 1.337 64.484 63.200 -0.089 0.000 1.070 449 S HN 0.993 nan 8.310 nan 0.000 0.480 450 T N 0.315 114.727 114.554 -0.237 0.000 3.113 450 T HA 0.206 4.557 4.350 0.002 0.000 0.256 450 T C 0.401 174.951 174.700 -0.251 0.000 1.131 450 T CA 0.219 62.174 62.100 -0.242 0.000 1.074 450 T CB -0.162 68.621 68.868 -0.142 0.000 0.944 450 T HN 0.502 nan 8.240 nan 0.000 0.516 451 E N 0.928 121.012 120.200 -0.193 0.000 2.312 451 E HA 0.371 4.723 4.350 0.002 0.000 0.259 451 E C -1.002 175.468 176.600 -0.218 0.000 1.122 451 E CA -0.886 55.460 56.400 -0.090 0.000 0.922 451 E CB 0.509 30.207 29.700 -0.004 0.000 1.109 451 E HN 0.367 nan 8.360 nan 0.000 0.442 452 F N 1.230 121.196 119.950 0.026 0.000 2.344 452 F HA 0.252 4.780 4.527 0.003 0.000 0.344 452 F C 0.236 176.076 175.800 0.067 0.000 1.140 452 F CA -0.344 57.689 58.000 0.055 0.000 1.256 452 F CB 0.037 39.076 39.000 0.064 0.000 1.573 452 F HN -0.008 nan 8.300 nan 0.000 0.547 453 L N 1.528 122.845 121.223 0.157 0.000 2.417 453 L HA 0.406 4.748 4.340 0.002 0.000 0.268 453 L C 1.232 178.213 176.870 0.185 0.000 1.158 453 L CA -0.583 54.350 54.840 0.155 0.000 0.819 453 L CB 0.368 42.511 42.059 0.141 0.000 1.112 453 L HN 0.529 nan 8.230 nan 0.000 0.458 454 G N 1.437 110.329 108.800 0.153 0.000 2.554 454 G HA2 0.289 4.251 3.960 0.002 0.000 0.238 454 G HA3 0.289 4.251 3.960 0.002 0.000 0.238 454 G C -0.508 174.509 174.900 0.196 0.000 1.259 454 G CA -0.438 44.748 45.100 0.143 0.000 0.843 454 G HN 0.729 nan 8.290 nan 0.000 0.582 455 Q N -0.486 119.440 119.800 0.209 0.000 2.301 455 Q HA 0.604 4.945 4.340 0.002 0.000 0.267 455 Q C -1.439 174.743 176.000 0.303 0.000 1.035 455 Q CA -1.067 54.912 55.803 0.294 0.000 0.856 455 Q CB 2.350 31.267 28.738 0.299 0.000 1.337 455 Q HN 0.509 nan 8.270 nan 0.000 0.450 456 W N 2.263 123.638 121.300 0.124 0.000 2.975 456 W HA 0.347 5.008 4.660 0.002 0.000 0.342 456 W C -1.473 174.930 176.519 -0.193 0.000 1.168 456 W CA -1.055 56.214 57.345 -0.126 0.000 1.141 456 W CB 1.813 31.045 29.460 -0.381 0.000 1.445 456 W HN 0.878 nan 8.180 nan 0.000 0.560 457 D N 0.499 120.734 120.400 -0.274 0.000 2.217 457 D HA 0.295 4.936 4.640 0.002 0.000 0.248 457 D C -1.231 174.626 176.300 -0.739 0.000 1.008 457 D CA -0.379 53.463 54.000 -0.263 0.000 0.914 457 D CB 1.475 42.200 40.800 -0.126 0.000 1.182 457 D HN 0.368 nan 8.370 nan 0.000 0.451 458 W N 1.721 122.966 121.300 -0.091 0.000 2.433 458 W HA 0.290 4.951 4.660 0.003 0.000 0.288 458 W C -2.239 174.245 176.519 -0.060 0.000 0.986 458 W CA -1.546 55.729 57.345 -0.117 0.000 1.680 458 W CB 1.275 30.726 29.460 -0.014 0.000 1.615 458 W HN 0.180 nan 8.180 nan 0.000 0.416 459 P HA 0.068 nan 4.420 nan 0.000 0.278 459 P C 0.586 177.949 177.300 0.106 0.000 1.266 459 P CA -0.007 63.129 63.100 0.061 0.000 0.807 459 P CB 1.767 33.455 31.700 -0.021 0.000 1.094 460 D N 0.496 120.972 120.400 0.127 0.000 2.104 460 D HA -0.133 4.508 4.640 0.002 0.000 0.194 460 D C 1.468 177.845 176.300 0.128 0.000 0.994 460 D CA 2.858 56.945 54.000 0.145 0.000 0.830 460 D CB -0.637 40.267 40.800 0.173 0.000 0.959 460 D HN 0.682 nan 8.370 nan 0.000 0.452 461 G N -0.901 107.961 108.800 0.103 0.000 2.213 461 G HA2 -0.171 3.791 3.960 0.002 0.000 0.236 461 G HA3 -0.171 3.791 3.960 0.002 0.000 0.236 461 G C 0.419 175.392 174.900 0.123 0.000 0.991 461 G CA 0.468 45.621 45.100 0.088 0.000 0.629 461 G HN 0.786 nan 8.290 nan 0.000 0.517 462 A N 0.252 123.176 122.820 0.173 0.000 2.322 462 A HA 0.678 5.000 4.320 0.002 0.000 0.269 462 A C 0.380 178.075 177.584 0.185 0.000 1.094 462 A CA 0.014 52.196 52.037 0.242 0.000 0.807 462 A CB 0.491 19.712 19.000 0.369 0.000 1.047 462 A HN 0.298 nan 8.150 nan 0.000 0.487 463 K N 2.592 123.073 120.400 0.136 0.000 2.316 463 K HA 0.265 4.587 4.320 0.002 0.000 0.267 463 K C 0.414 177.081 176.600 0.112 0.000 1.025 463 K CA -0.674 55.561 56.287 -0.086 0.000 0.896 463 K CB 1.092 33.179 32.500 -0.687 0.000 1.124 463 K HN 0.595 nan 8.250 nan 0.000 0.451 464 I N 3.089 123.760 120.570 0.168 0.000 2.248 464 I HA -0.325 3.846 4.170 0.002 0.000 0.248 464 I C 2.270 178.539 176.117 0.253 0.000 1.107 464 I CA 1.820 63.275 61.300 0.258 0.000 1.373 464 I CB -0.646 37.394 38.000 0.067 0.000 1.055 464 I HN 0.730 nan 8.210 nan 0.000 0.418 465 E N 0.349 120.594 120.200 0.075 0.000 2.171 465 E HA -0.283 4.069 4.350 0.002 0.000 0.197 465 E C 2.081 178.804 176.600 0.206 0.000 0.997 465 E CA 1.537 57.982 56.400 0.075 0.000 0.810 465 E CB -0.706 28.980 29.700 -0.023 0.000 0.738 465 E HN 0.396 nan 8.360 nan 0.000 0.467 466 Y N -0.095 120.280 120.300 0.125 0.000 2.333 466 Y HA -0.055 4.496 4.550 0.002 0.000 0.290 466 Y C 1.663 177.548 175.900 -0.025 0.000 1.144 466 Y CA 0.347 58.449 58.100 0.003 0.000 1.228 466 Y CB -0.566 37.831 38.460 -0.105 0.000 0.985 466 Y HN 0.065 nan 8.280 nan 0.000 0.542 467 F N -0.717 119.407 119.950 0.290 0.000 2.797 467 F HA 0.090 4.618 4.527 0.002 0.000 0.302 467 F C 0.963 176.887 175.800 0.207 0.000 1.130 467 F CA -0.007 58.158 58.000 0.275 0.000 1.387 467 F CB -0.234 39.016 39.000 0.417 0.000 1.107 467 F HN -0.178 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.404 121.223 0.302 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.958 54.840 0.197 0.000 0.813 468 L CB 0.000 42.138 42.059 0.131 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502