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 2c4a_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.257 176.300 -0.072 0.000 0.893 82 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 82 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 83 D N 1.284 121.672 120.400 -0.020 0.000 2.269 83 D HA 0.414 5.056 4.640 0.002 0.000 0.244 83 D C -0.580 175.741 176.300 0.034 0.000 0.992 83 D CA -0.499 53.467 54.000 -0.056 0.000 0.894 83 D CB 1.144 41.962 40.800 0.029 0.000 1.248 83 D HN -0.184 nan 8.370 nan 0.000 0.468 84 F N 1.315 121.349 119.950 0.140 0.000 2.607 84 F HA 0.004 4.533 4.527 0.003 0.000 0.374 84 F C 1.438 177.336 175.800 0.163 0.000 1.104 84 F CA -0.190 57.908 58.000 0.164 0.000 1.296 84 F CB -0.123 38.939 39.000 0.104 0.000 1.085 84 F HN 0.161 nan 8.300 nan 0.000 0.584 85 N N 2.790 121.762 118.700 0.453 0.000 2.513 85 N HA 0.083 4.825 4.740 0.002 0.000 0.268 85 N C -0.989 174.593 175.510 0.121 0.000 1.180 85 N CA -0.102 53.112 53.050 0.273 0.000 0.948 85 N CB 0.251 38.874 38.487 0.227 0.000 1.083 85 N HN 0.408 nan 8.380 nan 0.000 0.455 86 N N 2.873 121.613 118.700 0.067 0.000 2.361 86 N HA 0.272 5.014 4.740 0.002 0.000 0.302 86 N C -0.720 174.952 175.510 0.270 0.000 1.074 86 N CA -0.486 52.583 53.050 0.032 0.000 0.850 86 N CB 1.350 39.815 38.487 -0.037 0.000 1.228 86 N HN 0.461 nan 8.380 nan 0.000 0.491 87 L N 1.722 123.270 121.223 0.543 0.000 2.382 87 L HA 0.103 4.444 4.340 0.002 0.000 0.259 87 L C 1.552 178.614 176.870 0.320 0.000 1.291 87 L CA -0.035 55.066 54.840 0.435 0.000 1.176 87 L CB -0.920 41.310 42.059 0.285 0.000 1.373 87 L HN 0.662 nan 8.230 nan 0.000 0.426 88 T N -2.880 111.813 114.554 0.231 0.000 3.044 88 T HA 0.128 4.480 4.350 0.002 0.000 0.250 88 T C 0.802 175.461 174.700 -0.069 0.000 1.081 88 T CA -0.050 62.099 62.100 0.081 0.000 1.040 88 T CB 0.222 69.124 68.868 0.056 0.000 0.962 88 T HN 0.305 nan 8.240 nan 0.000 0.506 89 K N 0.894 121.120 120.400 -0.290 0.000 2.123 89 K HA 0.641 4.962 4.320 0.002 0.000 0.248 89 K C 0.433 176.851 176.600 -0.302 0.000 0.969 89 K CA -0.960 55.017 56.287 -0.515 0.000 0.882 89 K CB 1.632 33.450 32.500 -1.137 0.000 1.080 89 K HN 0.230 nan 8.250 nan 0.000 0.441 90 G N 0.965 109.657 108.800 -0.180 0.000 2.547 90 G HA2 0.367 4.329 3.960 0.002 0.000 0.291 90 G HA3 0.367 4.329 3.960 0.002 0.000 0.291 90 G C -0.286 174.604 174.900 -0.017 0.000 1.211 90 G CA -0.875 44.206 45.100 -0.032 0.000 0.950 90 G HN 0.382 nan 8.290 nan 0.000 0.504 91 L N -0.127 121.137 121.223 0.069 0.000 2.426 91 L HA 0.137 4.478 4.340 0.002 0.000 0.271 91 L C 0.559 177.404 176.870 -0.041 0.000 1.169 91 L CA -0.694 54.168 54.840 0.037 0.000 0.836 91 L CB 0.464 42.548 42.059 0.042 0.000 1.112 91 L HN 0.390 nan 8.230 nan 0.000 0.465 92 c N 1.330 119.877 118.600 -0.089 0.000 2.700 92 c HA 0.101 4.672 4.570 0.002 0.000 0.397 92 c C 1.070 175.073 174.090 -0.146 0.000 1.301 92 c CA -0.594 55.663 56.329 -0.119 0.000 2.219 92 c CB -0.017 42.406 42.510 -0.145 0.000 2.699 92 c HN 0.698 nan 8.230 nan 0.000 0.669 93 T N 2.965 117.442 114.554 -0.129 0.000 2.853 93 T HA 0.234 4.585 4.350 0.002 0.000 0.298 93 T C -0.017 174.536 174.700 -0.245 0.000 0.978 93 T CA 0.417 62.443 62.100 -0.124 0.000 1.152 93 T CB -0.107 68.714 68.868 -0.078 0.000 0.914 93 T HN 0.376 nan 8.240 nan 0.000 0.539 94 I N 4.203 124.616 120.570 -0.262 0.000 2.307 94 I HA 0.251 4.423 4.170 0.002 0.000 0.287 94 I C 1.006 176.878 176.117 -0.408 0.000 1.054 94 I CA -0.234 60.716 61.300 -0.583 0.000 1.218 94 I CB 0.457 37.902 38.000 -0.924 0.000 1.398 94 I HN 0.712 nan 8.210 nan 0.000 0.475 95 N N 2.814 121.170 118.700 -0.574 0.000 2.322 95 N HA 0.068 4.810 4.740 0.002 0.000 0.181 95 N C 0.091 175.251 175.510 -0.584 0.000 1.088 95 N CA 0.021 52.664 53.050 -0.679 0.000 0.885 95 N CB 0.515 38.206 38.487 -1.326 0.000 1.013 95 N HN 0.702 nan 8.380 nan 0.000 0.472 96 S N -1.191 114.089 115.700 -0.701 0.000 2.694 96 S HA 0.447 4.919 4.470 0.002 0.000 0.273 96 S C -2.288 171.768 174.600 -0.907 0.000 1.180 96 S CA -1.088 56.770 58.200 -0.571 0.000 0.864 96 S CB 0.977 64.099 63.200 -0.131 0.000 1.198 96 S HN 0.174 nan 8.310 nan 0.000 0.499 97 W N 1.952 123.166 121.300 -0.143 0.000 2.683 97 W HA 0.606 5.268 4.660 0.002 0.000 0.329 97 W C 0.008 176.527 176.519 -0.000 0.000 1.037 97 W CA -0.430 56.844 57.345 -0.119 0.000 1.232 97 W CB 1.241 30.698 29.460 -0.004 0.000 1.390 97 W HN 0.875 nan 8.180 nan 0.000 0.465 98 H N 1.569 120.731 119.070 0.153 0.000 2.502 98 H HA 0.539 5.096 4.556 0.002 0.000 0.338 98 H C -0.384 175.002 175.328 0.096 0.000 1.155 98 H CA -1.123 55.005 56.048 0.133 0.000 1.237 98 H CB 1.946 31.749 29.762 0.068 0.000 1.534 98 H HN 0.446 nan 8.280 nan 0.000 0.523 99 I N 3.290 123.963 120.570 0.172 0.000 2.683 99 I HA -0.136 4.036 4.170 0.002 0.000 0.286 99 I C 0.074 176.272 176.117 0.134 0.000 1.175 99 I CA 0.306 61.552 61.300 -0.089 0.000 1.429 99 I CB -0.183 37.637 38.000 -0.299 0.000 1.371 99 I HN 0.667 nan 8.210 nan 0.000 0.569 100 Y N 6.855 127.077 120.300 -0.131 0.000 2.576 100 Y HA 0.569 5.120 4.550 0.002 0.000 0.282 100 Y C 0.807 176.723 175.900 0.026 0.000 1.139 100 Y CA 0.747 58.855 58.100 0.012 0.000 1.265 100 Y CB 0.174 38.628 38.460 -0.009 0.000 1.376 100 Y HN 0.522 nan 8.280 nan 0.000 0.511 101 G N 0.462 109.255 108.800 -0.012 0.000 2.720 101 G HA2 0.500 4.462 3.960 0.002 0.000 0.295 101 G HA3 0.500 4.462 3.960 0.002 0.000 0.295 101 G C -2.048 172.932 174.900 0.134 0.000 1.437 101 G CA -0.901 44.206 45.100 0.010 0.000 0.886 101 G HN 0.020 nan 8.290 nan 0.000 0.509 102 K N 0.319 120.824 120.400 0.176 0.000 2.575 102 K HA 0.274 4.596 4.320 0.002 0.000 0.255 102 K C -0.662 176.091 176.600 0.254 0.000 0.953 102 K CA -0.541 55.860 56.287 0.189 0.000 0.840 102 K CB 1.769 34.313 32.500 0.073 0.000 1.303 102 K HN 0.554 nan 8.250 nan 0.000 0.438 103 D N 2.527 123.140 120.400 0.355 0.000 2.392 103 D HA -0.027 4.615 4.640 0.002 0.000 0.206 103 D C -0.232 176.188 176.300 0.200 0.000 1.046 103 D CA 0.146 54.338 54.000 0.321 0.000 0.865 103 D CB 0.066 41.194 40.800 0.548 0.000 0.969 103 D HN 0.631 nan 8.370 nan 0.000 0.509 104 N N 0.442 119.251 118.700 0.180 0.000 2.716 104 N HA -0.222 4.519 4.740 0.002 0.000 0.250 104 N C 0.998 176.579 175.510 0.119 0.000 1.033 104 N CA 0.735 53.873 53.050 0.146 0.000 0.727 104 N CB -1.131 37.436 38.487 0.134 0.000 0.950 104 N HN 0.475 nan 8.380 nan 0.000 0.541 105 A N -0.215 122.670 122.820 0.110 0.000 1.902 105 A HA -0.062 4.260 4.320 0.002 0.000 0.217 105 A C 2.179 179.781 177.584 0.030 0.000 1.181 105 A CA 1.824 53.887 52.037 0.043 0.000 0.623 105 A CB -0.182 18.821 19.000 0.005 0.000 0.818 105 A HN 0.211 nan 8.150 nan 0.000 0.443 106 V N -0.218 119.733 119.914 0.062 0.000 2.358 106 V HA -0.224 3.897 4.120 0.002 0.000 0.246 106 V C 2.568 178.813 176.094 0.253 0.000 1.047 106 V CA 2.059 64.413 62.300 0.090 0.000 1.035 106 V CB -0.867 31.006 31.823 0.083 0.000 0.658 106 V HN 0.494 nan 8.190 nan 0.000 0.452 107 R N -0.130 120.496 120.500 0.211 0.000 2.080 107 R HA -0.103 4.238 4.340 0.002 0.000 0.236 107 R C 2.271 178.653 176.300 0.138 0.000 1.137 107 R CA 1.876 58.101 56.100 0.207 0.000 0.943 107 R CB -0.418 29.977 30.300 0.159 0.000 0.846 107 R HN 0.433 nan 8.270 nan 0.000 0.431 108 I N -0.466 120.160 120.570 0.094 0.000 2.252 108 I HA -0.128 4.044 4.170 0.002 0.000 0.245 108 I C 2.335 178.465 176.117 0.021 0.000 1.102 108 I CA 1.312 62.639 61.300 0.044 0.000 1.385 108 I CB -0.446 37.572 38.000 0.031 0.000 1.064 108 I HN 0.311 nan 8.210 nan 0.000 0.414 109 G N 0.022 108.841 108.800 0.031 0.000 2.625 109 G HA2 -0.208 3.753 3.960 0.002 0.000 0.214 109 G HA3 -0.208 3.753 3.960 0.002 0.000 0.214 109 G C 1.499 176.429 174.900 0.050 0.000 1.132 109 G CA 0.117 45.219 45.100 0.004 0.000 0.782 109 G HN 0.301 nan 8.290 nan 0.000 0.538 110 E N 0.785 121.014 120.200 0.047 0.000 2.204 110 E HA -0.153 4.199 4.350 0.002 0.000 0.195 110 E C 0.421 176.906 176.600 -0.191 0.000 0.990 110 E CA 1.151 57.396 56.400 -0.257 0.000 0.821 110 E CB 0.086 29.524 29.700 -0.437 0.000 0.750 110 E HN 0.434 nan 8.360 nan 0.000 0.477 111 D N -0.470 119.870 120.400 -0.100 0.000 2.914 111 D HA 0.102 4.743 4.640 0.002 0.000 0.349 111 D C -1.410 174.864 176.300 -0.044 0.000 1.540 111 D CA 0.010 53.961 54.000 -0.082 0.000 0.778 111 D CB 0.199 40.941 40.800 -0.097 0.000 1.213 111 D HN 0.054 nan 8.370 nan 0.000 0.451 112 S N -1.379 114.300 115.700 -0.035 0.000 2.636 112 S HA 0.376 4.848 4.470 0.002 0.000 0.268 112 S C -1.256 173.318 174.600 -0.043 0.000 1.159 112 S CA -1.048 57.141 58.200 -0.018 0.000 0.815 112 S CB 1.140 64.334 63.200 -0.009 0.000 1.130 112 S HN -0.118 nan 8.310 nan 0.000 0.471 113 D N 1.552 121.927 120.400 -0.043 0.000 2.608 113 D HA 0.375 5.016 4.640 0.002 0.000 0.224 113 D C -0.495 175.658 176.300 -0.246 0.000 1.123 113 D CA 0.111 54.024 54.000 -0.145 0.000 1.030 113 D CB 0.296 40.989 40.800 -0.179 0.000 1.093 113 D HN 0.364 nan 8.370 nan 0.000 0.497 114 V N 2.194 121.987 119.914 -0.202 0.000 2.407 114 V HA 0.208 4.329 4.120 0.002 0.000 0.278 114 V C 0.771 176.703 176.094 -0.270 0.000 1.037 114 V CA -0.853 61.297 62.300 -0.250 0.000 0.900 114 V CB 1.589 33.294 31.823 -0.198 0.000 0.983 114 V HN 0.258 nan 8.190 nan 0.000 0.459 115 L N 4.895 125.924 121.223 -0.322 0.000 2.453 115 L HA 0.187 4.528 4.340 0.002 0.000 0.272 115 L C 0.127 176.838 176.870 -0.264 0.000 1.182 115 L CA -0.054 54.615 54.840 -0.285 0.000 0.858 115 L CB 0.728 42.604 42.059 -0.305 0.000 1.120 115 L HN 0.361 nan 8.230 nan 0.000 0.474 116 V N 2.714 122.503 119.914 -0.207 0.000 2.572 116 V HA 0.196 4.318 4.120 0.002 0.000 0.291 116 V C 0.663 176.681 176.094 -0.126 0.000 1.039 116 V CA 0.064 62.256 62.300 -0.179 0.000 1.055 116 V CB 0.877 32.629 31.823 -0.120 0.000 0.969 116 V HN 1.005 nan 8.190 nan 0.000 0.482 117 T N 3.738 118.228 114.554 -0.106 0.000 2.831 117 T HA 0.842 5.194 4.350 0.002 0.000 0.287 117 T C -0.514 174.176 174.700 -0.017 0.000 1.070 117 T CA -1.009 61.059 62.100 -0.055 0.000 1.010 117 T CB 2.642 71.475 68.868 -0.059 0.000 1.264 117 T HN 0.587 nan 8.240 nan 0.000 0.532 118 R N -0.777 119.727 120.500 0.007 0.000 2.764 118 R HA 0.388 4.730 4.340 0.002 0.000 0.276 118 R C -1.324 174.989 176.300 0.021 0.000 1.021 118 R CA -0.768 55.325 56.100 -0.013 0.000 0.870 118 R CB 1.028 31.291 30.300 -0.061 0.000 1.293 118 R HN 0.883 nan 8.270 nan 0.000 0.469 119 E N -0.172 120.015 120.200 -0.022 0.000 2.271 119 E HA -0.151 4.200 4.350 0.002 0.000 0.223 119 E C -2.511 174.217 176.600 0.213 0.000 1.223 119 E CA 0.622 57.097 56.400 0.124 0.000 0.704 119 E CB -1.177 28.626 29.700 0.172 0.000 1.194 119 E HN 0.260 nan 8.360 nan 0.000 0.375 120 P HA 0.372 nan 4.420 nan 0.000 0.279 120 P C -0.489 176.615 177.300 -0.328 0.000 1.276 120 P CA -0.198 62.854 63.100 -0.079 0.000 0.801 120 P CB 0.703 32.312 31.700 -0.152 0.000 1.127 121 Y N -3.570 116.254 120.300 -0.793 0.000 2.895 121 Y HA 0.645 5.196 4.550 0.002 0.000 0.339 121 Y C -1.805 173.621 175.900 -0.791 0.000 1.363 121 Y CA -1.285 56.056 58.100 -1.264 0.000 1.085 121 Y CB 0.008 38.087 38.460 -0.634 0.000 1.500 121 Y HN 0.130 nan 8.280 nan 0.000 0.442 122 V N 0.727 120.327 119.914 -0.524 0.000 2.876 122 V HA 0.828 4.950 4.120 0.002 0.000 0.312 122 V C -0.816 175.030 176.094 -0.415 0.000 1.085 122 V CA -0.429 61.507 62.300 -0.607 0.000 0.945 122 V CB 1.610 32.650 31.823 -1.305 0.000 1.017 122 V HN 0.889 nan 8.190 nan 0.000 0.428 123 S N 1.487 117.059 115.700 -0.213 0.000 2.543 123 S HA 0.573 5.044 4.470 0.002 0.000 0.273 123 S C -1.071 173.591 174.600 0.104 0.000 1.152 123 S CA -0.373 57.792 58.200 -0.059 0.000 0.910 123 S CB 1.299 64.293 63.200 -0.343 0.000 1.105 123 S HN 0.851 nan 8.310 nan 0.000 0.465 124 c N 3.311 122.043 118.600 0.219 0.000 2.358 124 c HA 0.714 5.286 4.570 0.002 0.000 0.342 124 c C 0.063 174.160 174.090 0.011 0.000 1.234 124 c CA -0.702 55.750 56.329 0.205 0.000 1.969 124 c CB 0.621 43.357 42.510 0.377 0.000 2.346 124 c HN 0.849 nan 8.230 nan 0.000 0.525 125 D N 1.967 122.225 120.400 -0.237 0.000 2.437 125 D HA 0.331 4.972 4.640 0.002 0.000 0.259 125 D C -1.707 173.994 176.300 -0.998 0.000 1.118 125 D CA -1.704 51.832 54.000 -0.774 0.000 1.017 125 D CB 0.409 40.931 40.800 -0.465 0.000 1.120 125 D HN 0.177 nan 8.370 nan 0.000 0.541 126 P HA -0.062 nan 4.420 nan 0.000 0.222 126 P C 0.285 177.370 177.300 -0.358 0.000 1.147 126 P CA 1.070 63.543 63.100 -1.046 0.000 0.790 126 P CB 0.229 31.346 31.700 -0.971 0.000 0.780 127 D N -2.464 117.751 120.400 -0.309 0.000 2.469 127 D HA 0.108 4.749 4.640 0.002 0.000 0.213 127 D C 0.214 176.457 176.300 -0.095 0.000 1.135 127 D CA 0.119 54.033 54.000 -0.143 0.000 0.834 127 D CB 0.517 41.242 40.800 -0.125 0.000 1.009 127 D HN 0.133 nan 8.370 nan 0.000 0.507 128 E N -0.580 119.557 120.200 -0.104 0.000 2.422 128 E HA 0.325 4.676 4.350 0.002 0.000 0.289 128 E C -1.777 174.808 176.600 -0.025 0.000 0.985 128 E CA -0.673 55.690 56.400 -0.062 0.000 0.812 128 E CB 1.802 31.452 29.700 -0.083 0.000 1.226 128 E HN 0.032 nan 8.360 nan 0.000 0.419 129 c N 2.939 121.551 118.600 0.020 0.000 2.355 129 c HA 0.681 5.252 4.570 0.002 0.000 0.332 129 c C 0.023 174.090 174.090 -0.038 0.000 1.255 129 c CA -0.538 55.834 56.329 0.071 0.000 1.792 129 c CB 0.415 43.065 42.510 0.234 0.000 2.300 129 c HN 0.627 nan 8.230 nan 0.000 0.515 130 R N 1.020 121.510 120.500 -0.016 0.000 2.867 130 R HA 0.649 4.990 4.340 0.002 0.000 0.268 130 R C -1.315 174.882 176.300 -0.172 0.000 1.014 130 R CA -0.664 55.316 56.100 -0.199 0.000 0.946 130 R CB 1.295 31.429 30.300 -0.276 0.000 1.208 130 R HN 0.440 nan 8.270 nan 0.000 0.477 131 F N 1.099 120.521 119.950 -0.880 0.000 2.385 131 F HA 0.399 4.927 4.527 0.002 0.000 0.336 131 F C -0.157 174.696 175.800 -1.579 0.000 1.100 131 F CA -0.837 56.419 58.000 -1.240 0.000 1.116 131 F CB 0.634 38.579 39.000 -1.758 0.000 1.166 131 F HN 0.292 nan 8.300 nan 0.000 0.511 132 Y N 0.354 119.976 120.300 -1.131 0.000 2.536 132 Y HA 0.736 5.287 4.550 0.002 0.000 0.347 132 Y C -0.115 175.408 175.900 -0.629 0.000 1.000 132 Y CA -1.130 56.396 58.100 -0.957 0.000 1.051 132 Y CB 2.061 39.620 38.460 -1.501 0.000 1.259 132 Y HN 0.689 nan 8.280 nan 0.000 0.468 133 A N 1.305 124.113 122.820 -0.020 0.000 2.566 133 A HA 0.631 4.953 4.320 0.002 0.000 0.290 133 A C -2.236 175.424 177.584 0.127 0.000 1.071 133 A CA -0.907 51.204 52.037 0.124 0.000 0.658 133 A CB 0.901 20.082 19.000 0.301 0.000 1.285 133 A HN 0.659 nan 8.150 nan 0.000 0.427 134 L N 2.160 123.455 121.223 0.121 0.000 2.312 134 L HA 0.369 4.711 4.340 0.002 0.000 0.287 134 L C 1.043 177.945 176.870 0.054 0.000 1.091 134 L CA -0.244 54.655 54.840 0.098 0.000 0.846 134 L CB 1.003 43.140 42.059 0.130 0.000 1.219 134 L HN 0.767 nan 8.230 nan 0.000 0.439 135 S N 1.958 117.669 115.700 0.019 0.000 2.576 135 S HA 0.022 4.493 4.470 0.002 0.000 0.272 135 S C 0.855 175.467 174.600 0.020 0.000 1.352 135 S CA -0.133 58.053 58.200 -0.023 0.000 1.021 135 S CB 0.755 63.922 63.200 -0.055 0.000 0.887 135 S HN 0.620 nan 8.310 nan 0.000 0.542 136 Q N 1.383 121.189 119.800 0.010 0.000 2.219 136 Q HA 0.197 4.538 4.340 0.002 0.000 0.209 136 Q C 1.003 177.049 176.000 0.076 0.000 0.854 136 Q CA 0.595 56.436 55.803 0.063 0.000 0.960 136 Q CB 0.583 29.357 28.738 0.060 0.000 1.116 136 Q HN 1.154 nan 8.270 nan 0.000 0.500 137 G N 1.984 110.798 108.800 0.023 0.000 2.272 137 G HA2 -0.243 3.719 3.960 0.002 0.000 0.280 137 G HA3 -0.243 3.719 3.960 0.002 0.000 0.280 137 G C -0.007 174.860 174.900 -0.055 0.000 1.067 137 G CA 1.011 46.111 45.100 0.001 0.000 0.902 137 G HN 0.330 nan 8.290 nan 0.000 0.500 138 T N -1.256 113.259 114.554 -0.064 0.000 3.003 138 T HA 0.632 4.983 4.350 0.002 0.000 0.354 138 T C 0.357 175.001 174.700 -0.093 0.000 1.651 138 T CA 0.882 62.947 62.100 -0.058 0.000 1.103 138 T CB 0.833 69.714 68.868 0.022 0.000 1.450 138 T HN 1.462 nan 8.240 nan 0.000 0.484 139 T N 1.936 116.431 114.554 -0.098 0.000 2.828 139 T HA 0.459 4.810 4.350 0.002 0.000 0.290 139 T C 1.952 176.563 174.700 -0.149 0.000 1.019 139 T CA -0.550 61.467 62.100 -0.139 0.000 1.031 139 T CB 0.290 69.086 68.868 -0.121 0.000 1.001 139 T HN 0.548 nan 8.240 nan 0.000 0.531 140 I N 0.157 120.590 120.570 -0.228 0.000 2.202 140 I HA -0.082 4.089 4.170 0.002 0.000 0.242 140 I C 2.821 178.797 176.117 -0.235 0.000 1.091 140 I CA 0.840 61.900 61.300 -0.401 0.000 1.368 140 I CB -0.378 37.282 38.000 -0.565 0.000 1.058 140 I HN 0.474 nan 8.210 nan 0.000 0.410 141 R N 1.532 121.995 120.500 -0.061 0.000 2.280 141 R HA 0.083 4.424 4.340 0.002 0.000 0.207 141 R C 0.949 177.272 176.300 0.039 0.000 1.043 141 R CA 0.195 56.325 56.100 0.049 0.000 1.006 141 R CB -1.001 29.321 30.300 0.036 0.000 0.885 141 R HN 0.335 nan 8.270 nan 0.000 0.467 142 G N 0.698 109.500 108.800 0.003 0.000 2.491 142 G HA2 -0.028 3.934 3.960 0.002 0.000 0.242 142 G HA3 -0.028 3.934 3.960 0.002 0.000 0.242 142 G C 0.558 175.474 174.900 0.026 0.000 1.266 142 G CA -0.413 44.701 45.100 0.022 0.000 0.844 142 G HN 0.120 nan 8.290 nan 0.000 0.571 143 K N 0.365 120.745 120.400 -0.032 0.000 2.160 143 K HA -0.135 4.187 4.320 0.002 0.000 0.206 143 K C 1.582 178.076 176.600 -0.177 0.000 1.047 143 K CA 1.207 57.421 56.287 -0.121 0.000 0.930 143 K CB -0.055 32.315 32.500 -0.217 0.000 0.720 143 K HN 0.616 nan 8.250 nan 0.000 0.450 144 H N -0.104 118.958 119.070 -0.015 0.000 2.556 144 H HA 0.022 4.580 4.556 0.003 0.000 0.268 144 H C 1.982 177.323 175.328 0.022 0.000 0.996 144 H CA 1.027 57.061 56.048 -0.023 0.000 1.157 144 H CB 0.138 29.856 29.762 -0.073 0.000 1.355 144 H HN 0.263 nan 8.280 nan 0.000 0.597 145 S N 0.426 116.202 115.700 0.127 0.000 2.481 145 S HA -0.121 4.350 4.470 0.002 0.000 0.231 145 S C 1.090 175.833 174.600 0.240 0.000 0.996 145 S CA -0.099 58.195 58.200 0.157 0.000 0.942 145 S CB -0.275 62.990 63.200 0.109 0.000 0.768 145 S HN 0.194 nan 8.310 nan 0.000 0.520 146 N N 2.032 120.846 118.700 0.190 0.000 2.438 146 N HA 0.361 5.102 4.740 0.002 0.000 0.267 146 N C 0.946 176.559 175.510 0.171 0.000 1.222 146 N CA 1.199 54.363 53.050 0.191 0.000 0.930 146 N CB 0.107 38.602 38.487 0.014 0.000 1.083 146 N HN 0.499 nan 8.380 nan 0.000 0.476 147 G N 2.042 110.976 108.800 0.224 0.000 2.184 147 G HA2 -0.272 3.690 3.960 0.002 0.000 0.206 147 G HA3 -0.272 3.690 3.960 0.002 0.000 0.206 147 G C 0.762 175.795 174.900 0.221 0.000 0.995 147 G CA 0.425 45.666 45.100 0.235 0.000 0.651 147 G HN 0.730 nan 8.290 nan 0.000 0.511 148 T N -0.762 113.902 114.554 0.182 0.000 3.163 148 T HA 0.264 4.615 4.350 0.002 0.000 0.260 148 T C 2.187 176.929 174.700 0.070 0.000 1.156 148 T CA 0.852 63.039 62.100 0.146 0.000 1.072 148 T CB 0.111 69.069 68.868 0.150 0.000 0.937 148 T HN 0.559 nan 8.240 nan 0.000 0.528 149 I N 0.791 121.353 120.570 -0.015 0.000 2.335 149 I HA -0.147 4.024 4.170 0.002 0.000 0.251 149 I C 0.624 176.643 176.117 -0.163 0.000 1.129 149 I CA 1.011 62.230 61.300 -0.134 0.000 1.402 149 I CB -0.176 37.690 38.000 -0.224 0.000 1.069 149 I HN 0.329 nan 8.210 nan 0.000 0.424 150 H N 1.863 120.943 119.070 0.017 0.000 2.848 150 H HA -0.007 4.551 4.556 0.002 0.000 0.341 150 H C 0.489 175.803 175.328 -0.023 0.000 1.060 150 H CA 0.075 56.117 56.048 -0.010 0.000 1.444 150 H CB 0.942 30.703 29.762 -0.002 0.000 1.446 150 H HN 0.258 nan 8.280 nan 0.000 0.583 151 D N 2.508 122.941 120.400 0.055 0.000 2.194 151 D HA -0.034 4.608 4.640 0.002 0.000 0.204 151 D C 0.335 176.604 176.300 -0.051 0.000 0.964 151 D CA 1.149 55.144 54.000 -0.007 0.000 0.846 151 D CB 0.566 41.336 40.800 -0.050 0.000 0.962 151 D HN 0.412 nan 8.370 nan 0.000 0.490 152 R N 0.056 120.457 120.500 -0.166 0.000 2.473 152 R HA 0.425 4.766 4.340 0.002 0.000 0.303 152 R C -0.713 175.454 176.300 -0.221 0.000 1.002 152 R CA -0.301 55.549 56.100 -0.416 0.000 0.884 152 R CB 2.051 31.697 30.300 -1.090 0.000 1.173 152 R HN -0.015 nan 8.270 nan 0.000 0.464 153 S N 1.166 116.843 115.700 -0.038 0.000 2.638 153 S HA 0.192 4.663 4.470 0.002 0.000 0.274 153 S C 0.197 174.699 174.600 -0.163 0.000 1.157 153 S CA -0.923 57.199 58.200 -0.131 0.000 0.826 153 S CB 1.984 65.129 63.200 -0.092 0.000 1.139 153 S HN 0.464 nan 8.310 nan 0.000 0.474 154 Q N -0.380 119.061 119.800 -0.599 0.000 2.482 154 Q HA 0.206 4.547 4.340 0.002 0.000 0.209 154 Q C -0.085 175.609 176.000 -0.510 0.000 0.961 154 Q CA 1.054 56.529 55.803 -0.548 0.000 0.945 154 Q CB -0.427 27.949 28.738 -0.604 0.000 1.012 154 Q HN 0.768 nan 8.270 nan 0.000 0.515 155 Y N -0.876 119.461 120.300 0.061 0.000 2.458 155 Y HA 0.293 4.844 4.550 0.002 0.000 0.256 155 Y C 0.313 176.228 175.900 0.025 0.000 1.159 155 Y CA -0.517 57.594 58.100 0.020 0.000 1.261 155 Y CB 0.190 38.646 38.460 -0.006 0.000 1.119 155 Y HN -0.131 nan 8.280 nan 0.000 0.524 156 R N 1.236 121.794 120.500 0.096 0.000 2.500 156 R HA 0.774 5.116 4.340 0.002 0.000 0.275 156 R C -0.478 175.850 176.300 0.046 0.000 1.051 156 R CA -0.378 55.779 56.100 0.095 0.000 1.088 156 R CB 1.165 31.557 30.300 0.152 0.000 1.063 156 R HN 0.155 nan 8.270 nan 0.000 0.511 157 A N 1.764 124.600 122.820 0.026 0.000 2.589 157 A HA 0.306 4.628 4.320 0.002 0.000 0.296 157 A C -1.542 176.037 177.584 -0.009 0.000 1.062 157 A CA -0.798 51.229 52.037 -0.018 0.000 0.686 157 A CB 1.337 20.310 19.000 -0.045 0.000 1.282 157 A HN 0.552 nan 8.150 nan 0.000 0.404 158 L N 3.033 124.238 121.223 -0.030 0.000 2.433 158 L HA 0.578 4.919 4.340 0.002 0.000 0.275 158 L C -0.170 176.677 176.870 -0.038 0.000 1.128 158 L CA 0.360 55.200 54.840 0.000 0.000 0.875 158 L CB -0.391 41.680 42.059 0.019 0.000 1.171 158 L HN 0.539 nan 8.230 nan 0.000 0.463 159 I N 2.143 122.711 120.570 -0.004 0.000 2.693 159 I HA 0.862 5.033 4.170 0.002 0.000 0.303 159 I C -0.170 175.894 176.117 -0.088 0.000 1.025 159 I CA -0.561 60.727 61.300 -0.021 0.000 1.086 159 I CB 2.108 40.116 38.000 0.013 0.000 1.268 159 I HN 0.641 nan 8.210 nan 0.000 0.440 160 S N 2.596 118.162 115.700 -0.223 0.000 2.634 160 S HA 0.884 5.355 4.470 0.002 0.000 0.296 160 S C -1.305 173.239 174.600 -0.094 0.000 1.104 160 S CA -0.598 57.257 58.200 -0.576 0.000 0.920 160 S CB 1.576 64.009 63.200 -1.279 0.000 1.111 160 S HN 1.063 nan 8.310 nan 0.000 0.493 161 W N -1.299 119.764 121.300 -0.395 0.000 3.066 161 W HA 0.707 5.369 4.660 0.003 0.000 0.330 161 W C -3.643 172.719 176.519 -0.262 0.000 1.253 161 W CA -2.130 55.059 57.345 -0.260 0.000 1.187 161 W CB -0.295 29.049 29.460 -0.193 0.000 1.434 161 W HN 0.514 nan 8.180 nan 0.000 0.572 162 P HA 0.046 nan 4.420 nan 0.000 0.268 162 P C -0.148 176.885 177.300 -0.445 0.000 1.205 162 P CA -0.030 62.938 63.100 -0.220 0.000 0.771 162 P CB 0.525 32.157 31.700 -0.113 0.000 0.858 163 L N 3.615 124.492 121.223 -0.578 0.000 2.640 163 L HA -0.123 4.218 4.340 0.002 0.000 0.280 163 L C 0.776 177.114 176.870 -0.885 0.000 1.229 163 L CA 1.538 55.808 54.840 -0.949 0.000 0.919 163 L CB -0.887 40.819 42.059 -0.590 0.000 1.168 163 L HN 0.558 nan 8.230 nan 0.000 0.496 164 S N 1.068 115.921 115.700 -1.411 0.000 2.981 164 S HA -0.218 4.253 4.470 0.002 0.000 0.274 164 S C 0.774 175.278 174.600 -0.160 0.000 1.297 164 S CA 1.221 59.093 58.200 -0.547 0.000 1.266 164 S CB -1.345 61.676 63.200 -0.298 0.000 1.542 164 S HN 0.787 nan 8.310 nan 0.000 0.674 165 S N 2.566 118.190 115.700 -0.128 0.000 2.593 165 S HA 0.466 4.937 4.470 0.002 0.000 0.269 165 S C -1.994 172.781 174.600 0.291 0.000 1.334 165 S CA -0.791 57.464 58.200 0.092 0.000 1.015 165 S CB 0.663 63.931 63.200 0.112 0.000 0.912 165 S HN 0.266 nan 8.310 nan 0.000 0.541 166 P HA 0.326 nan 4.420 nan 0.000 0.279 166 P C -2.863 174.060 177.300 -0.629 0.000 1.252 166 P CA -2.346 60.704 63.100 -0.083 0.000 0.811 166 P CB -0.161 31.484 31.700 -0.092 0.000 1.035 167 P HA 0.060 nan 4.420 nan 0.000 0.274 167 P C 0.338 177.196 177.300 -0.737 0.000 1.470 167 P CA 0.209 62.367 63.100 -1.570 0.000 1.001 167 P CB -0.035 30.437 31.700 -2.046 0.000 1.332 168 T N 0.782 115.030 114.554 -0.509 0.000 2.636 168 T HA 0.031 4.382 4.350 0.002 0.000 0.199 168 T C 0.967 175.413 174.700 -0.424 0.000 0.770 168 T CA 0.123 61.987 62.100 -0.394 0.000 1.712 168 T CB -0.990 67.721 68.868 -0.261 0.000 3.035 168 T HN 0.171 nan 8.240 nan 0.000 0.396 169 Y N 2.681 122.924 120.300 -0.095 0.000 3.834 169 Y HA -0.358 4.194 4.550 0.002 0.000 0.349 169 Y C 1.704 177.562 175.900 -0.069 0.000 1.004 169 Y CA 1.820 59.876 58.100 -0.073 0.000 2.412 169 Y CB -2.264 36.158 38.460 -0.064 0.000 1.018 169 Y HN 0.847 nan 8.280 nan 0.000 0.580 170 N N -1.873 116.829 118.700 0.003 0.000 2.184 170 N HA 0.181 4.922 4.740 0.002 0.000 0.206 170 N C -0.321 175.179 175.510 -0.016 0.000 1.151 170 N CA 0.211 53.261 53.050 -0.000 0.000 0.878 170 N CB 0.376 38.868 38.487 0.008 0.000 1.014 170 N HN 0.031 nan 8.380 nan 0.000 0.512 171 S N 1.123 116.779 115.700 -0.073 0.000 2.499 171 S HA 0.190 4.662 4.470 0.002 0.000 0.279 171 S C -0.474 174.094 174.600 -0.053 0.000 1.219 171 S CA -0.750 57.415 58.200 -0.059 0.000 1.062 171 S CB 1.335 64.436 63.200 -0.165 0.000 0.978 171 S HN 0.288 nan 8.310 nan 0.000 0.489 172 R N 3.168 123.640 120.500 -0.047 0.000 2.255 172 R HA 0.395 4.736 4.340 0.002 0.000 0.326 172 R C -1.224 175.015 176.300 -0.102 0.000 0.986 172 R CA -0.441 55.613 56.100 -0.076 0.000 0.847 172 R CB 0.645 30.893 30.300 -0.088 0.000 1.111 172 R HN 0.443 nan 8.270 nan 0.000 0.452 173 V N 5.655 125.503 119.914 -0.109 0.000 2.470 173 V HA 0.036 4.158 4.120 0.002 0.000 0.276 173 V C 1.000 176.966 176.094 -0.214 0.000 1.040 173 V CA 0.013 62.227 62.300 -0.143 0.000 1.008 173 V CB 1.367 33.111 31.823 -0.132 0.000 0.990 173 V HN 0.840 nan 8.190 nan 0.000 0.477 174 E N 2.948 123.005 120.200 -0.239 0.000 2.140 174 E HA 0.073 4.425 4.350 0.002 0.000 0.191 174 E C 0.504 176.685 176.600 -0.697 0.000 0.973 174 E CA 0.910 57.112 56.400 -0.331 0.000 0.829 174 E CB 0.307 29.915 29.700 -0.154 0.000 0.781 174 E HN 0.914 nan 8.360 nan 0.000 0.466 175 c N -1.078 117.177 118.600 -0.575 0.000 3.176 175 c HA 0.489 5.061 4.570 0.002 0.000 0.343 175 c C -1.063 172.846 174.090 -0.301 0.000 1.332 175 c CA -1.384 54.520 56.329 -0.708 0.000 1.200 175 c CB 0.489 42.467 42.510 -0.886 0.000 1.440 175 c HN 0.015 nan 8.230 nan 0.000 0.458 176 I N 2.434 122.899 120.570 -0.175 0.000 2.353 176 I HA 0.806 4.977 4.170 0.002 0.000 0.293 176 I C 0.858 176.904 176.117 -0.118 0.000 0.992 176 I CA 1.124 62.367 61.300 -0.094 0.000 1.268 176 I CB 0.483 38.462 38.000 -0.035 0.000 1.387 176 I HN 1.484 nan 8.210 nan 0.000 0.478 177 G N 6.486 115.210 108.800 -0.126 0.000 2.341 177 G HA2 0.138 4.100 3.960 0.002 0.000 0.293 177 G HA3 0.138 4.100 3.960 0.002 0.000 0.293 177 G C -1.002 173.828 174.900 -0.115 0.000 1.298 177 G CA -0.571 44.371 45.100 -0.262 0.000 0.868 177 G HN 0.617 nan 8.290 nan 0.000 0.540 178 W N -0.144 121.161 121.300 0.008 0.000 2.653 178 W HA 0.641 5.302 4.660 0.003 0.000 0.391 178 W C -0.038 176.504 176.519 0.039 0.000 0.962 178 W CA 0.032 57.388 57.345 0.017 0.000 1.900 178 W CB 0.396 29.857 29.460 0.001 0.000 1.176 178 W HN 0.868 nan 8.180 nan 0.000 0.582 179 S N 1.777 117.567 115.700 0.151 0.000 2.543 179 S HA 0.547 5.018 4.470 0.002 0.000 0.273 179 S C -0.851 173.767 174.600 0.030 0.000 1.152 179 S CA -0.035 58.266 58.200 0.169 0.000 0.910 179 S CB 1.528 64.880 63.200 0.253 0.000 1.105 179 S HN 0.266 nan 8.310 nan 0.000 0.465 180 S N 2.143 117.878 115.700 0.059 0.000 2.596 180 S HA 0.865 5.336 4.470 0.002 0.000 0.270 180 S C -0.752 173.825 174.600 -0.039 0.000 1.155 180 S CA -0.388 57.834 58.200 0.036 0.000 0.827 180 S CB 1.716 64.992 63.200 0.128 0.000 1.130 180 S HN 0.940 nan 8.310 nan 0.000 0.467 181 T N -0.059 114.459 114.554 -0.061 0.000 2.787 181 T HA 0.814 5.165 4.350 0.002 0.000 0.297 181 T C -1.579 173.106 174.700 -0.025 0.000 1.221 181 T CA -0.164 61.842 62.100 -0.157 0.000 1.006 181 T CB 1.586 70.316 68.868 -0.229 0.000 1.328 181 T HN 1.412 nan 8.240 nan 0.000 0.509 182 S N -0.054 115.619 115.700 -0.044 0.000 2.556 182 S HA 0.673 5.144 4.470 0.002 0.000 0.280 182 S C -1.472 173.117 174.600 -0.019 0.000 1.141 182 S CA -0.359 57.838 58.200 -0.005 0.000 0.883 182 S CB 0.052 63.236 63.200 -0.026 0.000 1.103 182 S HN 1.423 nan 8.310 nan 0.000 0.453 183 c N 2.915 121.542 118.600 0.044 0.000 3.284 183 c HA 0.683 5.255 4.570 0.002 0.000 0.338 183 c C -1.103 173.104 174.090 0.195 0.000 1.237 183 c CA -0.868 55.536 56.329 0.124 0.000 1.276 183 c CB 0.915 43.507 42.510 0.138 0.000 1.601 183 c HN 0.993 nan 8.230 nan 0.000 0.494 184 H N 1.577 120.759 119.070 0.187 0.000 2.458 184 H HA 0.361 4.918 4.556 0.002 0.000 0.330 184 H C -0.032 175.512 175.328 0.360 0.000 1.111 184 H CA 0.592 56.741 56.048 0.168 0.000 1.245 184 H CB 1.997 31.733 29.762 -0.043 0.000 1.456 184 H HN 0.958 nan 8.280 nan 0.000 0.488 185 D N 1.977 122.612 120.400 0.391 0.000 2.349 185 D HA 0.125 4.766 4.640 0.002 0.000 0.214 185 D C 1.438 178.169 176.300 0.717 0.000 1.063 185 D CA 0.587 54.907 54.000 0.534 0.000 0.847 185 D CB 0.502 41.577 40.800 0.458 0.000 0.933 185 D HN 0.847 nan 8.370 nan 0.000 0.513 186 G N 0.286 109.599 108.800 0.856 0.000 2.284 186 G HA2 -0.300 3.661 3.960 0.002 0.000 0.216 186 G HA3 -0.300 3.661 3.960 0.002 0.000 0.216 186 G C 1.191 176.343 174.900 0.421 0.000 1.009 186 G CA 0.229 45.748 45.100 0.700 0.000 0.625 186 G HN 0.389 nan 8.290 nan 0.000 0.501 187 K N -0.723 119.870 120.400 0.323 0.000 2.240 187 K HA 0.392 4.714 4.320 0.002 0.000 0.202 187 K C 0.943 177.535 176.600 -0.013 0.000 1.053 187 K CA 1.245 57.602 56.287 0.117 0.000 0.973 187 K CB 0.647 33.147 32.500 -0.001 0.000 0.924 187 K HN 0.305 nan 8.250 nan 0.000 0.477 188 T N -0.582 113.764 114.554 -0.346 0.000 2.665 188 T HA 0.299 4.651 4.350 0.002 0.000 0.303 188 T C -1.825 172.265 174.700 -1.018 0.000 1.334 188 T CA -0.773 60.864 62.100 -0.772 0.000 1.011 188 T CB 1.643 70.186 68.868 -0.542 0.000 1.573 188 T HN 0.057 nan 8.240 nan 0.000 0.492 189 R N 1.735 121.809 120.500 -0.710 0.000 2.407 189 R HA 0.649 4.990 4.340 0.002 0.000 0.303 189 R C -0.366 175.837 176.300 -0.160 0.000 0.981 189 R CA -0.594 55.307 56.100 -0.332 0.000 0.905 189 R CB 1.056 31.297 30.300 -0.097 0.000 1.099 189 R HN 0.694 nan 8.270 nan 0.000 0.459 190 M N 3.103 122.743 119.600 0.067 0.000 2.209 190 M HA 0.320 4.801 4.480 0.002 0.000 0.355 190 M C -1.258 175.095 176.300 0.089 0.000 1.171 190 M CA 0.002 55.406 55.300 0.173 0.000 1.069 190 M CB 1.569 34.299 32.600 0.216 0.000 1.622 190 M HN 0.573 nan 8.290 nan 0.000 0.459 191 S N 5.466 121.229 115.700 0.104 0.000 2.526 191 S HA 0.725 5.196 4.470 0.002 0.000 0.293 191 S C -0.944 173.696 174.600 0.066 0.000 1.092 191 S CA -0.693 57.541 58.200 0.057 0.000 0.980 191 S CB 1.576 64.779 63.200 0.006 0.000 1.048 191 S HN 0.708 nan 8.310 nan 0.000 0.483 192 I N 1.707 122.288 120.570 0.019 0.000 2.499 192 I HA 0.475 4.647 4.170 0.002 0.000 0.288 192 I C -1.033 175.090 176.117 0.011 0.000 1.048 192 I CA -0.453 60.866 61.300 0.032 0.000 1.062 192 I CB 1.756 39.751 38.000 -0.010 0.000 1.238 192 I HN 0.500 nan 8.210 nan 0.000 0.426 193 c N 6.516 125.125 118.600 0.014 0.000 2.547 193 c HA 0.628 5.199 4.570 0.002 0.000 0.313 193 c C -0.051 173.963 174.090 -0.127 0.000 1.191 193 c CA -0.600 55.687 56.329 -0.069 0.000 1.474 193 c CB 1.505 43.953 42.510 -0.104 0.000 2.081 193 c HN 0.548 nan 8.230 nan 0.000 0.476 194 I N 3.111 123.508 120.570 -0.289 0.000 2.412 194 I HA 0.607 4.778 4.170 0.002 0.000 0.296 194 I C 0.388 175.900 176.117 -1.007 0.000 0.987 194 I CA 0.480 61.475 61.300 -0.508 0.000 1.180 194 I CB 1.634 39.344 38.000 -0.483 0.000 1.340 194 I HN 0.828 nan 8.210 nan 0.000 0.455 195 S N 3.662 118.866 115.700 -0.827 0.000 2.685 195 S HA 1.018 5.489 4.470 0.002 0.000 0.282 195 S C -0.406 174.026 174.600 -0.280 0.000 1.159 195 S CA -0.221 57.460 58.200 -0.864 0.000 0.833 195 S CB 2.169 65.131 63.200 -0.396 0.000 1.151 195 S HN 1.346 nan 8.310 nan 0.000 0.485 196 G N 0.306 109.206 108.800 0.167 0.000 2.371 196 G HA2 0.262 4.224 3.960 0.002 0.000 0.663 196 G HA3 0.262 4.224 3.960 0.002 0.000 0.663 196 G C -3.514 171.605 174.900 0.365 0.000 1.311 196 G CA -0.378 44.856 45.100 0.223 0.000 0.985 196 G HN 0.783 nan 8.290 nan 0.000 0.566 197 P HA 0.273 nan 4.420 nan 0.000 0.274 197 P C 0.545 177.901 177.300 0.092 0.000 1.256 197 P CA -0.451 62.703 63.100 0.090 0.000 0.795 197 P CB 0.630 32.350 31.700 0.034 0.000 1.038 198 N N 1.126 119.821 118.700 -0.009 0.000 2.137 198 N HA -0.176 4.566 4.740 0.002 0.000 0.190 198 N C 1.121 176.630 175.510 -0.002 0.000 1.017 198 N CA 1.532 54.562 53.050 -0.033 0.000 0.859 198 N CB -0.928 37.507 38.487 -0.087 0.000 1.002 198 N HN 0.567 nan 8.380 nan 0.000 0.428 199 N N -0.711 117.987 118.700 -0.004 0.000 2.322 199 N HA 0.026 4.767 4.740 0.002 0.000 0.194 199 N C -0.210 175.298 175.510 -0.004 0.000 1.126 199 N CA 0.226 53.270 53.050 -0.010 0.000 0.845 199 N CB 0.087 38.566 38.487 -0.013 0.000 0.976 199 N HN -0.037 nan 8.380 nan 0.000 0.475 200 N N -0.424 118.286 118.700 0.016 0.000 2.498 200 N HA 0.259 5.001 4.740 0.002 0.000 0.272 200 N C -1.238 174.285 175.510 0.022 0.000 1.534 200 N CA -0.154 52.902 53.050 0.010 0.000 0.873 200 N CB 0.870 39.364 38.487 0.013 0.000 1.415 200 N HN 0.347 nan 8.380 nan 0.000 0.496 201 A N 0.420 123.261 122.820 0.035 0.000 2.332 201 A HA 0.718 5.040 4.320 0.002 0.000 0.258 201 A C 0.326 177.864 177.584 -0.077 0.000 1.087 201 A CA -0.041 52.013 52.037 0.028 0.000 0.802 201 A CB 0.361 19.442 19.000 0.136 0.000 1.042 201 A HN 0.327 nan 8.150 nan 0.000 0.489 202 S N -0.482 115.143 115.700 -0.126 0.000 2.540 202 S HA 0.721 5.192 4.470 0.002 0.000 0.275 202 S C -0.515 173.992 174.600 -0.155 0.000 1.123 202 S CA -0.131 57.992 58.200 -0.129 0.000 0.907 202 S CB 1.393 64.544 63.200 -0.082 0.000 1.081 202 S HN 1.875 nan 8.310 nan 0.000 0.476 203 A N 1.627 124.367 122.820 -0.132 0.000 2.328 203 A HA 0.716 5.038 4.320 0.002 0.000 0.284 203 A C 0.051 177.613 177.584 -0.037 0.000 1.160 203 A CA -0.680 51.315 52.037 -0.070 0.000 0.818 203 A CB 0.520 19.499 19.000 -0.036 0.000 1.087 203 A HN 1.798 nan 8.150 nan 0.000 0.504 204 V N 4.003 123.931 119.914 0.024 0.000 2.448 204 V HA 0.683 4.805 4.120 0.002 0.000 0.295 204 V C -1.000 175.183 176.094 0.149 0.000 1.025 204 V CA -0.682 61.653 62.300 0.058 0.000 0.859 204 V CB 1.068 32.916 31.823 0.041 0.000 0.988 204 V HN 0.625 nan 8.190 nan 0.000 0.431 205 I N 7.753 128.336 120.570 0.022 0.000 2.307 205 I HA 0.466 4.638 4.170 0.002 0.000 0.289 205 I C -0.548 175.593 176.117 0.040 0.000 1.021 205 I CA 0.113 61.405 61.300 -0.013 0.000 1.224 205 I CB 1.033 38.867 38.000 -0.277 0.000 1.376 205 I HN 0.620 nan 8.210 nan 0.000 0.470 206 W N 6.699 127.972 121.300 -0.046 0.000 2.449 206 W HA 0.544 5.205 4.660 0.002 0.000 0.331 206 W C -0.624 175.946 176.519 0.085 0.000 1.119 206 W CA -0.567 56.785 57.345 0.012 0.000 1.240 206 W CB 0.731 30.189 29.460 -0.003 0.000 1.251 206 W HN 0.299 nan 8.180 nan 0.000 0.576 207 Y N 2.785 123.171 120.300 0.144 0.000 2.441 207 Y HA 0.204 4.756 4.550 0.002 0.000 0.334 207 Y C 0.361 176.309 175.900 0.081 0.000 1.061 207 Y CA -1.464 56.685 58.100 0.081 0.000 1.032 207 Y CB 1.235 39.721 38.460 0.042 0.000 1.266 207 Y HN 0.592 nan 8.280 nan 0.000 0.441 208 N N 3.989 122.416 118.700 -0.455 0.000 2.721 208 N HA -0.267 4.474 4.740 0.002 0.000 0.249 208 N C -0.124 175.372 175.510 -0.023 0.000 1.072 208 N CA 1.702 54.592 53.050 -0.267 0.000 0.710 208 N CB -0.620 37.736 38.487 -0.217 0.000 0.993 208 N HN 0.902 nan 8.380 nan 0.000 0.547 209 R N -3.020 117.529 120.500 0.082 0.000 3.875 209 R HA -0.252 4.090 4.340 0.002 0.000 0.321 209 R C -0.513 176.039 176.300 0.421 0.000 1.196 209 R CA 1.553 57.802 56.100 0.249 0.000 0.868 209 R CB -1.631 28.740 30.300 0.118 0.000 1.333 209 R HN 0.524 nan 8.270 nan 0.000 0.522 210 R N 0.615 121.275 120.500 0.267 0.000 2.740 210 R HA 0.412 4.753 4.340 0.002 0.000 0.282 210 R C -2.500 173.590 176.300 -0.351 0.000 0.969 210 R CA -2.137 53.957 56.100 -0.010 0.000 0.918 210 R CB 1.725 32.007 30.300 -0.029 0.000 1.175 210 R HN -0.154 nan 8.270 nan 0.000 0.464 211 P HA 0.031 nan 4.420 nan 0.000 0.276 211 P C -0.089 176.959 177.300 -0.420 0.000 1.235 211 P CA -0.006 62.472 63.100 -1.036 0.000 0.772 211 P CB 1.316 32.348 31.700 -1.114 0.000 0.871 212 V N 2.287 122.040 119.914 -0.267 0.000 2.996 212 V HA 0.151 4.272 4.120 0.002 0.000 0.235 212 V C 0.853 176.900 176.094 -0.080 0.000 1.205 212 V CA 1.194 63.427 62.300 -0.112 0.000 1.225 212 V CB 0.110 31.921 31.823 -0.020 0.000 0.995 212 V HN 0.510 nan 8.190 nan 0.000 0.484 213 T N 0.896 115.408 114.554 -0.071 0.000 2.900 213 T HA 0.696 5.048 4.350 0.002 0.000 0.295 213 T C -1.284 173.395 174.700 -0.035 0.000 1.044 213 T CA -0.413 61.680 62.100 -0.012 0.000 0.995 213 T CB 2.590 71.511 68.868 0.087 0.000 1.072 213 T HN 0.229 nan 8.240 nan 0.000 0.473 214 E N 1.291 121.478 120.200 -0.022 0.000 2.266 214 E HA 0.685 5.037 4.350 0.002 0.000 0.268 214 E C -0.963 175.615 176.600 -0.036 0.000 0.879 214 E CA -0.580 55.797 56.400 -0.038 0.000 0.762 214 E CB 2.000 31.673 29.700 -0.045 0.000 1.199 214 E HN 0.469 nan 8.360 nan 0.000 0.422 215 I N 1.679 122.203 120.570 -0.076 0.000 2.447 215 I HA 0.308 4.479 4.170 0.002 0.000 0.287 215 I C -0.282 175.787 176.117 -0.081 0.000 1.023 215 I CA -0.712 60.526 61.300 -0.103 0.000 1.083 215 I CB 1.582 39.417 38.000 -0.274 0.000 1.245 215 I HN 0.400 nan 8.210 nan 0.000 0.434 216 N N 3.270 121.955 118.700 -0.024 0.000 2.530 216 N HA 0.097 4.839 4.740 0.002 0.000 0.277 216 N C 0.054 175.548 175.510 -0.025 0.000 1.168 216 N CA -0.149 52.885 53.050 -0.027 0.000 0.979 216 N CB 1.187 39.675 38.487 0.002 0.000 1.141 216 N HN 0.582 nan 8.380 nan 0.000 0.459 217 T N 2.255 116.735 114.554 -0.122 0.000 2.830 217 T HA -0.126 4.225 4.350 0.002 0.000 0.282 217 T C 0.966 175.622 174.700 -0.073 0.000 1.024 217 T CA 0.631 62.585 62.100 -0.243 0.000 1.144 217 T CB -0.027 68.731 68.868 -0.184 0.000 1.035 217 T HN 0.668 nan 8.240 nan 0.000 0.507 218 W N 3.627 124.875 121.300 -0.085 0.000 3.013 218 W HA 0.602 5.264 4.660 0.002 0.000 0.280 218 W C 1.359 177.857 176.519 -0.035 0.000 1.249 218 W CA 0.092 57.392 57.345 -0.075 0.000 1.577 218 W CB -0.066 29.316 29.460 -0.130 0.000 1.057 218 W HN 0.676 nan 8.180 nan 0.000 0.613 219 A N 0.682 123.428 122.820 -0.124 0.000 2.508 219 A HA 0.390 4.712 4.320 0.002 0.000 0.250 219 A C 1.133 178.676 177.584 -0.069 0.000 1.208 219 A CA -0.350 51.667 52.037 -0.034 0.000 0.960 219 A CB -0.208 18.782 19.000 -0.017 0.000 1.099 219 A HN 0.172 nan 8.150 nan 0.000 0.542 220 R N -0.440 119.995 120.500 -0.109 0.000 3.525 220 R HA -0.178 4.163 4.340 0.002 0.000 0.276 220 R C -0.358 175.905 176.300 -0.062 0.000 1.116 220 R CA 1.166 57.224 56.100 -0.070 0.000 0.745 220 R CB -2.493 27.790 30.300 -0.029 0.000 1.185 220 R HN 0.702 nan 8.270 nan 0.000 0.454 221 N N 0.483 119.130 118.700 -0.089 0.000 2.751 221 N HA 0.205 4.947 4.740 0.002 0.000 0.238 221 N C -0.385 175.090 175.510 -0.058 0.000 1.351 221 N CA -0.463 52.550 53.050 -0.062 0.000 0.751 221 N CB 0.526 38.983 38.487 -0.050 0.000 1.342 221 N HN 0.260 nan 8.380 nan 0.000 0.540 222 I N 1.435 121.992 120.570 -0.021 0.000 7.174 222 I HA -0.302 3.870 4.170 0.002 0.000 0.126 222 I C -0.049 176.111 176.117 0.071 0.000 1.730 222 I CA 0.121 61.451 61.300 0.049 0.000 2.263 222 I CB -0.929 37.043 38.000 -0.046 0.000 3.407 222 I HN 0.518 nan 8.210 nan 0.000 0.233 223 L N 6.142 127.366 121.223 0.001 0.000 2.678 223 L HA 0.101 4.442 4.340 0.002 0.000 0.285 223 L C 0.848 177.796 176.870 0.130 0.000 1.233 223 L CA 1.080 55.846 54.840 -0.122 0.000 0.920 223 L CB 0.076 41.969 42.059 -0.276 0.000 1.176 223 L HN 0.596 nan 8.230 nan 0.000 0.495 224 R N 2.543 123.123 120.500 0.133 0.000 2.716 224 R HA 0.712 5.053 4.340 0.002 0.000 0.271 224 R C -0.982 175.398 176.300 0.134 0.000 1.028 224 R CA -0.629 55.592 56.100 0.202 0.000 0.883 224 R CB 1.463 31.895 30.300 0.221 0.000 1.250 224 R HN 0.553 nan 8.270 nan 0.000 0.465 225 T N -1.266 113.310 114.554 0.036 0.000 2.564 225 T HA 0.182 4.533 4.350 0.002 0.000 0.265 225 T C 0.339 174.970 174.700 -0.116 0.000 0.908 225 T CA -0.323 61.678 62.100 -0.165 0.000 1.166 225 T CB 1.401 69.965 68.868 -0.507 0.000 1.497 225 T HN 0.643 nan 8.240 nan 0.000 0.484 226 Q N 0.080 119.762 119.800 -0.197 0.000 2.123 226 Q HA 0.009 4.351 4.340 0.002 0.000 0.199 226 Q C -0.081 175.850 176.000 -0.116 0.000 0.966 226 Q CA 1.181 56.886 55.803 -0.164 0.000 0.845 226 Q CB 0.095 28.701 28.738 -0.219 0.000 0.907 226 Q HN 0.613 nan 8.270 nan 0.000 0.439 227 E N -0.199 119.928 120.200 -0.121 0.000 2.971 227 E HA -0.182 4.169 4.350 0.002 0.000 0.278 227 E C -0.373 176.040 176.600 -0.311 0.000 1.009 227 E CA 1.227 57.596 56.400 -0.051 0.000 0.862 227 E CB -2.218 27.613 29.700 0.218 0.000 1.436 227 E HN 0.458 nan 8.360 nan 0.000 0.434 228 S N -1.538 113.764 115.700 -0.664 0.000 2.672 228 S HA 0.463 4.934 4.470 0.002 0.000 0.271 228 S C -0.366 173.733 174.600 -0.835 0.000 1.171 228 S CA -0.603 57.028 58.200 -0.950 0.000 0.817 228 S CB 2.042 65.171 63.200 -0.118 0.000 1.150 228 S HN 0.232 nan 8.310 nan 0.000 0.478 229 E N 0.137 120.060 120.200 -0.462 0.000 2.392 229 E HA 0.407 4.759 4.350 0.002 0.000 0.264 229 E C 0.590 177.122 176.600 -0.112 0.000 1.024 229 E CA -0.810 55.467 56.400 -0.206 0.000 0.903 229 E CB 0.129 29.837 29.700 0.014 0.000 0.963 229 E HN 0.830 nan 8.360 nan 0.000 0.432 230 c N 1.782 120.338 118.600 -0.073 0.000 2.574 230 c HA 0.725 5.296 4.570 0.002 0.000 0.335 230 c C 0.199 174.316 174.090 0.045 0.000 1.493 230 c CA -0.902 55.415 56.329 -0.020 0.000 2.217 230 c CB -0.077 42.433 42.510 0.000 0.000 2.056 230 c HN 0.596 nan 8.230 nan 0.000 0.607 231 V N -0.324 119.625 119.914 0.058 0.000 2.760 231 V HA 0.511 4.632 4.120 0.002 0.000 0.309 231 V C -0.311 175.851 176.094 0.114 0.000 1.077 231 V CA -0.228 62.120 62.300 0.081 0.000 0.910 231 V CB 1.231 33.075 31.823 0.035 0.000 1.008 231 V HN 1.198 nan 8.190 nan 0.000 0.424 232 c N 3.176 121.867 118.600 0.152 0.000 2.454 232 c HA 0.715 5.287 4.570 0.002 0.000 0.336 232 c C -0.293 173.917 174.090 0.200 0.000 1.189 232 c CA -0.532 55.902 56.329 0.175 0.000 1.877 232 c CB 1.082 43.721 42.510 0.214 0.000 2.348 232 c HN 1.004 nan 8.230 nan 0.000 0.508 233 H N 2.341 121.451 119.070 0.066 0.000 3.018 233 H HA 0.191 4.749 4.556 0.003 0.000 0.334 233 H C -0.038 175.303 175.328 0.021 0.000 0.983 233 H CA 0.046 56.130 56.048 0.060 0.000 1.363 233 H CB 0.781 30.577 29.762 0.056 0.000 1.668 233 H HN 0.888 nan 8.280 nan 0.000 0.513 234 N N 3.410 121.907 118.700 -0.338 0.000 2.716 234 N HA -0.230 4.511 4.740 0.002 0.000 0.250 234 N C 1.035 176.252 175.510 -0.489 0.000 1.033 234 N CA 2.222 55.131 53.050 -0.235 0.000 0.727 234 N CB -1.200 37.142 38.487 -0.241 0.000 0.950 234 N HN 1.145 nan 8.380 nan 0.000 0.541 235 G N -3.074 105.306 108.800 -0.699 0.000 2.258 235 G HA2 -0.275 3.686 3.960 0.002 0.000 0.233 235 G HA3 -0.275 3.686 3.960 0.002 0.000 0.233 235 G C 0.001 174.636 174.900 -0.441 0.000 1.006 235 G CA 0.130 44.458 45.100 -1.288 0.000 0.620 235 G HN 0.830 nan 8.290 nan 0.000 0.511 236 V N 1.661 121.460 119.914 -0.191 0.000 2.408 236 V HA 0.449 4.571 4.120 0.002 0.000 0.267 236 V C 0.526 176.689 176.094 0.116 0.000 1.047 236 V CA -0.180 62.128 62.300 0.013 0.000 0.937 236 V CB 1.123 32.990 31.823 0.074 0.000 0.999 236 V HN 0.492 nan 8.190 nan 0.000 0.472 237 c N 7.786 126.487 118.600 0.168 0.000 2.301 237 c HA 0.437 5.009 4.570 0.002 0.000 0.313 237 c C -2.290 171.932 174.090 0.219 0.000 1.121 237 c CA -1.645 54.802 56.329 0.196 0.000 1.507 237 c CB 0.172 42.808 42.510 0.211 0.000 1.975 237 c HN 0.608 nan 8.230 nan 0.000 0.425 238 P HA 0.366 nan 4.420 nan 0.000 0.275 238 P C -0.606 176.694 177.300 -0.001 0.000 1.227 238 P CA 0.109 63.166 63.100 -0.072 0.000 0.781 238 P CB 0.772 32.354 31.700 -0.197 0.000 0.906 239 V N 3.553 123.480 119.914 0.021 0.000 2.760 239 V HA 0.267 4.388 4.120 0.002 0.000 0.309 239 V C -0.192 175.880 176.094 -0.037 0.000 1.077 239 V CA -0.783 61.525 62.300 0.013 0.000 0.910 239 V CB 2.510 34.422 31.823 0.149 0.000 1.008 239 V HN 0.186 nan 8.190 nan 0.000 0.424 240 V N 5.066 124.881 119.914 -0.164 0.000 2.383 240 V HA 0.535 4.656 4.120 0.002 0.000 0.275 240 V C -0.582 175.416 176.094 -0.160 0.000 1.036 240 V CA -0.204 62.044 62.300 -0.088 0.000 0.889 240 V CB 0.921 32.682 31.823 -0.103 0.000 0.985 240 V HN 0.642 nan 8.190 nan 0.000 0.459 241 F N 1.822 121.864 119.950 0.154 0.000 2.538 241 F HA 0.732 5.261 4.527 0.002 0.000 0.325 241 F C 0.531 176.472 175.800 0.234 0.000 1.066 241 F CA -0.487 57.642 58.000 0.215 0.000 0.946 241 F CB 2.469 41.729 39.000 0.434 0.000 1.199 241 F HN 0.331 nan 8.300 nan 0.000 0.473 242 T N 0.827 115.587 114.554 0.342 0.000 2.893 242 T HA 0.415 4.767 4.350 0.002 0.000 0.293 242 T C -1.894 172.841 174.700 0.059 0.000 1.027 242 T CA -0.705 61.528 62.100 0.222 0.000 0.988 242 T CB 1.997 70.903 68.868 0.063 0.000 1.043 242 T HN 0.424 nan 8.240 nan 0.000 0.461 243 D N 0.252 120.648 120.400 -0.008 0.000 2.964 243 D HA 0.657 5.299 4.640 0.002 0.000 0.234 243 D C 0.118 176.370 176.300 -0.081 0.000 1.223 243 D CA 0.500 54.333 54.000 -0.277 0.000 0.889 243 D CB 1.750 41.921 40.800 -1.048 0.000 1.609 243 D HN 0.963 nan 8.370 nan 0.000 0.523 244 G N 1.293 110.056 108.800 -0.063 0.000 2.318 244 G HA2 0.106 4.068 3.960 0.002 0.000 0.367 244 G HA3 0.106 4.068 3.960 0.002 0.000 0.367 244 G C -0.677 174.235 174.900 0.021 0.000 1.260 244 G CA -0.217 44.878 45.100 -0.007 0.000 1.055 244 G HN 0.567 nan 8.290 nan 0.000 0.484 245 S N -0.166 115.546 115.700 0.021 0.000 2.568 245 S HA 0.491 4.962 4.470 0.002 0.000 0.282 245 S C 1.574 176.248 174.600 0.123 0.000 1.338 245 S CA 0.986 59.190 58.200 0.007 0.000 1.045 245 S CB 0.921 64.062 63.200 -0.099 0.000 0.873 245 S HN 2.081 nan 8.310 nan 0.000 0.516 246 A N 2.889 125.747 122.820 0.063 0.000 2.238 246 A HA 0.212 4.534 4.320 0.002 0.000 0.210 246 A C 1.396 178.916 177.584 -0.106 0.000 1.179 246 A CA 0.822 52.918 52.037 0.098 0.000 0.827 246 A CB -0.223 18.826 19.000 0.082 0.000 0.856 246 A HN 1.012 nan 8.150 nan 0.000 0.488 247 T N -4.267 110.170 114.554 -0.196 0.000 3.516 247 T HA 0.546 4.898 4.350 0.002 0.000 0.300 247 T C 0.168 174.476 174.700 -0.654 0.000 0.995 247 T CA 0.369 62.329 62.100 -0.233 0.000 0.982 247 T CB 0.016 68.837 68.868 -0.078 0.000 1.199 247 T HN 1.224 nan 8.240 nan 0.000 0.481 248 G N 1.254 109.384 108.800 -1.117 0.000 2.328 248 G HA2 0.532 4.494 3.960 0.002 0.000 0.295 248 G HA3 0.532 4.494 3.960 0.002 0.000 0.295 248 G C -3.383 170.882 174.900 -1.058 0.000 1.413 248 G CA -1.009 43.130 45.100 -1.601 0.000 0.817 248 G HN 0.003 nan 8.290 nan 0.000 0.546 249 P HA 0.402 nan 4.420 nan 0.000 0.264 249 P C 0.007 177.291 177.300 -0.027 0.000 1.183 249 P CA 0.742 63.712 63.100 -0.217 0.000 0.763 249 P CB 1.104 32.729 31.700 -0.125 0.000 0.807 250 A N 2.781 125.672 122.820 0.118 0.000 2.483 250 A HA 0.560 4.882 4.320 0.002 0.000 0.286 250 A C -0.986 176.676 177.584 0.130 0.000 1.207 250 A CA -0.626 51.473 52.037 0.103 0.000 0.764 250 A CB 1.222 20.284 19.000 0.102 0.000 1.341 250 A HN 0.483 nan 8.150 nan 0.000 0.428 251 E N 0.891 121.204 120.200 0.188 0.000 2.101 251 E HA 0.415 4.767 4.350 0.002 0.000 0.260 251 E C -1.132 175.710 176.600 0.403 0.000 0.897 251 E CA -0.270 56.309 56.400 0.298 0.000 0.744 251 E CB 1.435 31.392 29.700 0.428 0.000 1.140 251 E HN 0.467 nan 8.360 nan 0.000 0.419 252 T N 3.191 117.892 114.554 0.246 0.000 2.829 252 T HA 0.429 4.781 4.350 0.002 0.000 0.282 252 T C -0.047 174.757 174.700 0.172 0.000 0.990 252 T CA -0.572 61.666 62.100 0.229 0.000 1.028 252 T CB 0.845 69.775 68.868 0.103 0.000 0.951 252 T HN 0.252 nan 8.240 nan 0.000 0.460 253 R N 2.076 122.697 120.500 0.201 0.000 2.686 253 R HA 0.558 4.900 4.340 0.002 0.000 0.283 253 R C -0.811 175.562 176.300 0.122 0.000 0.978 253 R CA -0.930 55.199 56.100 0.048 0.000 0.897 253 R CB 1.943 32.026 30.300 -0.361 0.000 1.192 253 R HN 0.481 nan 8.270 nan 0.000 0.457 254 I N 3.211 123.759 120.570 -0.038 0.000 2.328 254 I HA 0.250 4.422 4.170 0.002 0.000 0.287 254 I C -0.692 175.265 176.117 -0.267 0.000 1.012 254 I CA -0.606 60.589 61.300 -0.176 0.000 1.195 254 I CB 0.599 38.346 38.000 -0.422 0.000 1.350 254 I HN 0.452 nan 8.210 nan 0.000 0.464 255 Y N 5.552 125.730 120.300 -0.205 0.000 2.320 255 Y HA 0.317 4.868 4.550 0.002 0.000 0.334 255 Y C -0.363 175.186 175.900 -0.584 0.000 1.055 255 Y CA -0.171 57.724 58.100 -0.342 0.000 1.143 255 Y CB 1.161 39.369 38.460 -0.420 0.000 1.193 255 Y HN 0.331 nan 8.280 nan 0.000 0.477 256 Y N 4.096 124.275 120.300 -0.201 0.000 2.417 256 Y HA 0.365 4.917 4.550 0.002 0.000 0.336 256 Y C -0.876 174.920 175.900 -0.173 0.000 0.961 256 Y CA -0.881 57.149 58.100 -0.116 0.000 1.215 256 Y CB 0.157 38.571 38.460 -0.076 0.000 1.120 256 Y HN 0.399 nan 8.280 nan 0.000 0.499 257 F N 2.488 122.559 119.950 0.202 0.000 2.397 257 F HA 0.564 5.093 4.527 0.002 0.000 0.331 257 F C 0.127 175.943 175.800 0.027 0.000 1.090 257 F CA -1.073 56.999 58.000 0.120 0.000 1.065 257 F CB 1.548 40.613 39.000 0.107 0.000 1.184 257 F HN 0.195 nan 8.300 nan 0.000 0.499 258 K N 1.630 122.120 120.400 0.151 0.000 2.615 258 K HA 0.268 4.589 4.320 0.002 0.000 0.249 258 K C -0.791 175.696 176.600 -0.189 0.000 0.977 258 K CA -0.398 55.858 56.287 -0.052 0.000 0.833 258 K CB 0.856 33.306 32.500 -0.083 0.000 1.208 258 K HN 0.752 nan 8.250 nan 0.000 0.443 259 E N 2.493 122.388 120.200 -0.507 0.000 2.476 259 E HA -0.265 4.087 4.350 0.002 0.000 0.251 259 E C 0.500 176.593 176.600 -0.844 0.000 1.130 259 E CA 0.743 56.434 56.400 -1.182 0.000 0.736 259 E CB -1.491 27.936 29.700 -0.454 0.000 1.298 259 E HN 1.160 nan 8.360 nan 0.000 0.400 260 G N -0.196 108.310 108.800 -0.491 0.000 2.189 260 G HA2 -0.390 3.572 3.960 0.002 0.000 0.267 260 G HA3 -0.390 3.572 3.960 0.002 0.000 0.267 260 G C 0.180 175.123 174.900 0.071 0.000 0.975 260 G CA 1.047 46.076 45.100 -0.118 0.000 0.644 260 G HN 0.297 nan 8.290 nan 0.000 0.537 261 K N -0.295 120.170 120.400 0.108 0.000 2.156 261 K HA 0.665 4.987 4.320 0.002 0.000 0.254 261 K C 0.283 177.050 176.600 0.279 0.000 0.950 261 K CA -1.033 55.358 56.287 0.173 0.000 0.849 261 K CB 1.747 34.289 32.500 0.069 0.000 1.100 261 K HN 0.159 nan 8.250 nan 0.000 0.434 262 I N 3.856 124.568 120.570 0.238 0.000 2.436 262 I HA -0.048 4.124 4.170 0.002 0.000 0.289 262 I C 1.194 177.358 176.117 0.079 0.000 1.083 262 I CA 0.058 61.437 61.300 0.131 0.000 1.372 262 I CB 0.350 38.462 38.000 0.186 0.000 1.408 262 I HN 0.514 nan 8.210 nan 0.000 0.516 263 L N 5.651 126.902 121.223 0.046 0.000 2.162 263 L HA 0.145 4.486 4.340 0.002 0.000 0.205 263 L C 0.905 177.767 176.870 -0.014 0.000 1.086 263 L CA 0.898 55.749 54.840 0.018 0.000 0.778 263 L CB -0.122 41.945 42.059 0.013 0.000 0.928 263 L HN 0.586 nan 8.230 nan 0.000 0.446 264 K N -0.480 119.924 120.400 0.006 0.000 2.610 264 K HA 0.223 4.545 4.320 0.002 0.000 0.278 264 K C -2.173 174.435 176.600 0.014 0.000 0.964 264 K CA -0.771 55.484 56.287 -0.052 0.000 0.859 264 K CB 1.849 34.268 32.500 -0.135 0.000 1.434 264 K HN 0.083 nan 8.250 nan 0.000 0.410 265 W N 1.943 123.066 121.300 -0.296 0.000 3.031 265 W HA 0.651 5.313 4.660 0.002 0.000 0.337 265 W C -1.481 174.857 176.519 -0.300 0.000 1.187 265 W CA -0.658 56.365 57.345 -0.537 0.000 1.166 265 W CB 1.201 29.790 29.460 -1.452 0.000 1.437 265 W HN 0.581 nan 8.180 nan 0.000 0.551 266 E N 2.347 122.583 120.200 0.060 0.000 2.340 266 E HA 0.389 4.741 4.350 0.002 0.000 0.273 266 E C -2.487 174.253 176.600 0.233 0.000 0.891 266 E CA -2.058 54.345 56.400 0.006 0.000 0.757 266 E CB 3.406 33.206 29.700 0.168 0.000 1.231 266 E HN 0.013 nan 8.360 nan 0.000 0.439 267 P HA 0.046 nan 4.420 nan 0.000 0.274 267 P C -0.381 177.046 177.300 0.211 0.000 1.231 267 P CA -0.618 62.615 63.100 0.223 0.000 0.790 267 P CB 0.644 32.451 31.700 0.179 0.000 0.951 268 L N 1.788 123.113 121.223 0.170 0.000 2.578 268 L HA 0.292 4.633 4.340 0.002 0.000 0.279 268 L C -0.013 177.025 176.870 0.280 0.000 1.227 268 L CA 0.726 55.704 54.840 0.230 0.000 0.900 268 L CB -0.629 41.511 42.059 0.135 0.000 1.144 268 L HN 0.576 nan 8.230 nan 0.000 0.496 269 A N 3.328 126.387 122.820 0.397 0.000 2.414 269 A HA 0.978 5.299 4.320 0.002 0.000 0.278 269 A C 0.367 177.987 177.584 0.061 0.000 1.228 269 A CA -0.101 51.993 52.037 0.095 0.000 0.857 269 A CB 0.559 19.500 19.000 -0.098 0.000 1.389 269 A HN 1.844 nan 8.150 nan 0.000 0.452 270 G N -1.249 107.553 108.800 0.003 0.000 2.568 270 G HA2 0.064 4.025 3.960 0.002 0.000 0.222 270 G HA3 0.064 4.025 3.960 0.002 0.000 0.222 270 G C 0.623 175.553 174.900 0.052 0.000 1.321 270 G CA 0.834 45.939 45.100 0.009 0.000 0.893 270 G HN 2.147 nan 8.290 nan 0.000 0.569 271 T N -1.317 113.274 114.554 0.061 0.000 3.040 271 T HA 0.652 5.004 4.350 0.002 0.000 0.250 271 T C 1.298 176.094 174.700 0.160 0.000 1.058 271 T CA 1.492 63.660 62.100 0.114 0.000 0.988 271 T CB 0.228 69.176 68.868 0.133 0.000 0.993 271 T HN 2.210 nan 8.240 nan 0.000 0.519 272 A N 1.969 124.795 122.820 0.011 0.000 2.546 272 A HA 0.365 4.686 4.320 0.002 0.000 0.243 272 A C 1.281 178.939 177.584 0.123 0.000 1.063 272 A CA -0.277 51.678 52.037 -0.137 0.000 0.757 272 A CB 0.328 19.184 19.000 -0.240 0.000 0.991 272 A HN 0.217 nan 8.150 nan 0.000 0.503 273 K N 0.673 121.243 120.400 0.284 0.000 2.348 273 K HA 0.104 4.426 4.320 0.002 0.000 0.194 273 K C 0.283 177.176 176.600 0.488 0.000 1.052 273 K CA 0.770 57.273 56.287 0.361 0.000 1.004 273 K CB 0.273 32.958 32.500 0.308 0.000 0.873 273 K HN 0.847 nan 8.250 nan 0.000 0.523 274 H N -0.267 118.980 119.070 0.295 0.000 3.029 274 H HA 0.309 4.866 4.556 0.003 0.000 0.358 274 H C -1.495 173.930 175.328 0.163 0.000 1.129 274 H CA -0.534 55.686 56.048 0.287 0.000 1.230 274 H CB 1.504 31.519 29.762 0.421 0.000 1.827 274 H HN -0.196 nan 8.280 nan 0.000 0.530 275 I N 3.903 124.332 120.570 -0.235 0.000 2.499 275 I HA 0.303 4.475 4.170 0.002 0.000 0.288 275 I C -0.424 175.604 176.117 -0.147 0.000 1.048 275 I CA -0.357 60.872 61.300 -0.118 0.000 1.062 275 I CB 1.933 39.890 38.000 -0.072 0.000 1.238 275 I HN 0.629 nan 8.210 nan 0.000 0.426 276 E N 4.283 124.460 120.200 -0.038 0.000 2.390 276 E HA 0.347 4.698 4.350 0.002 0.000 0.277 276 E C -0.963 175.625 176.600 -0.020 0.000 0.939 276 E CA -0.773 55.622 56.400 -0.008 0.000 0.769 276 E CB 2.229 31.967 29.700 0.063 0.000 1.251 276 E HN 0.463 nan 8.360 nan 0.000 0.450 277 E N 0.103 120.287 120.200 -0.027 0.000 2.252 277 E HA -0.217 4.135 4.350 0.002 0.000 0.218 277 E C -0.836 175.719 176.600 -0.075 0.000 1.253 277 E CA 0.025 56.390 56.400 -0.058 0.000 0.705 277 E CB -1.643 27.999 29.700 -0.097 0.000 1.172 277 E HN 0.367 nan 8.360 nan 0.000 0.369 278 c N 1.315 119.868 118.600 -0.078 0.000 2.634 278 c HA 0.163 4.734 4.570 0.002 0.000 0.418 278 c C 1.185 175.236 174.090 -0.065 0.000 1.373 278 c CA -0.202 56.083 56.329 -0.073 0.000 1.756 278 c CB 0.297 42.755 42.510 -0.087 0.000 2.589 278 c HN 0.359 nan 8.230 nan 0.000 0.602 279 S N 2.127 117.811 115.700 -0.027 0.000 2.433 279 S HA 0.496 4.968 4.470 0.002 0.000 0.310 279 S C -0.313 174.297 174.600 0.017 0.000 1.097 279 S CA -0.462 57.745 58.200 0.012 0.000 1.103 279 S CB 0.468 63.716 63.200 0.080 0.000 0.992 279 S HN 0.854 nan 8.310 nan 0.000 0.469 280 c N 3.323 121.930 118.600 0.011 0.000 2.614 280 c HA 0.901 5.473 4.570 0.002 0.000 0.320 280 c C -0.690 173.446 174.090 0.077 0.000 1.200 280 c CA -1.010 55.305 56.329 -0.024 0.000 1.700 280 c CB 0.370 42.837 42.510 -0.071 0.000 2.275 280 c HN 0.969 nan 8.230 nan 0.000 0.492 281 Y N -0.836 119.437 120.300 -0.046 0.000 2.625 281 Y HA 0.820 5.372 4.550 0.002 0.000 0.338 281 Y C -0.334 175.575 175.900 0.014 0.000 1.123 281 Y CA -0.936 57.161 58.100 -0.004 0.000 1.046 281 Y CB 1.060 39.542 38.460 0.036 0.000 1.299 281 Y HN 0.855 nan 8.280 nan 0.000 0.464 282 G N 0.935 109.809 108.800 0.123 0.000 2.566 282 G HA2 0.647 4.609 3.960 0.002 0.000 0.311 282 G HA3 0.647 4.609 3.960 0.002 0.000 0.311 282 G C -1.893 173.143 174.900 0.226 0.000 1.322 282 G CA -0.989 44.140 45.100 0.048 0.000 0.969 282 G HN 0.920 nan 8.290 nan 0.000 0.490 283 E N 0.122 120.460 120.200 0.229 0.000 2.363 283 E HA 0.521 4.872 4.350 0.002 0.000 0.281 283 E C -0.096 176.607 176.600 0.172 0.000 0.953 283 E CA -1.190 55.412 56.400 0.337 0.000 0.778 283 E CB 1.008 30.939 29.700 0.385 0.000 1.220 283 E HN 0.504 nan 8.360 nan 0.000 0.431 284 R N 1.954 122.542 120.500 0.146 0.000 3.184 284 R HA -0.140 4.201 4.340 0.002 0.000 0.242 284 R C 0.200 176.496 176.300 -0.007 0.000 0.907 284 R CA 0.728 56.864 56.100 0.060 0.000 0.618 284 R CB -2.219 28.107 30.300 0.043 0.000 1.016 284 R HN 1.487 nan 8.270 nan 0.000 0.469 285 A N -0.732 122.041 122.820 -0.078 0.000 2.847 285 A HA -0.283 4.039 4.320 0.002 0.000 0.263 285 A C 0.282 177.717 177.584 -0.249 0.000 1.391 285 A CA 1.877 53.699 52.037 -0.358 0.000 0.866 285 A CB -0.963 17.854 19.000 -0.305 0.000 1.057 285 A HN 0.718 nan 8.150 nan 0.000 0.673 286 E N -0.788 119.339 120.200 -0.121 0.000 2.272 286 E HA 0.711 5.063 4.350 0.002 0.000 0.269 286 E C -0.791 175.751 176.600 -0.097 0.000 0.877 286 E CA -0.887 55.460 56.400 -0.087 0.000 0.755 286 E CB 1.183 30.853 29.700 -0.049 0.000 1.192 286 E HN 0.476 nan 8.360 nan 0.000 0.422 287 I N 3.110 123.617 120.570 -0.106 0.000 2.354 287 I HA 0.267 4.439 4.170 0.002 0.000 0.292 287 I C -0.435 175.541 176.117 -0.236 0.000 0.989 287 I CA -0.436 60.765 61.300 -0.166 0.000 1.188 287 I CB 2.054 40.001 38.000 -0.087 0.000 1.342 287 I HN 0.430 nan 8.210 nan 0.000 0.457 288 T N 5.074 119.342 114.554 -0.476 0.000 2.779 288 T HA 0.397 4.748 4.350 0.002 0.000 0.280 288 T C -0.706 173.752 174.700 -0.403 0.000 0.987 288 T CA -0.320 61.503 62.100 -0.462 0.000 0.966 288 T CB 0.770 69.255 68.868 -0.638 0.000 0.933 288 T HN 0.508 nan 8.240 nan 0.000 0.442 289 c N 3.271 121.754 118.600 -0.195 0.000 2.369 289 c HA 0.655 5.226 4.570 0.002 0.000 0.322 289 c C 0.588 174.638 174.090 -0.067 0.000 1.258 289 c CA -0.819 55.441 56.329 -0.116 0.000 1.487 289 c CB 0.864 43.312 42.510 -0.103 0.000 2.165 289 c HN 0.862 nan 8.230 nan 0.000 0.483 290 T N 2.721 117.259 114.554 -0.027 0.000 2.758 290 T HA 0.532 4.884 4.350 0.002 0.000 0.285 290 T C 0.053 174.739 174.700 -0.024 0.000 0.981 290 T CA -0.224 61.865 62.100 -0.018 0.000 0.965 290 T CB 0.447 69.317 68.868 0.004 0.000 0.927 290 T HN 0.821 nan 8.240 nan 0.000 0.448 291 c N 1.973 120.550 118.600 -0.039 0.000 3.082 291 c HA 0.755 5.326 4.570 0.002 0.000 0.384 291 c C 0.208 174.290 174.090 -0.015 0.000 1.832 291 c CA -1.212 55.094 56.329 -0.038 0.000 1.605 291 c CB 1.154 43.633 42.510 -0.052 0.000 2.303 291 c HN 0.889 nan 8.230 nan 0.000 0.473 292 R N 1.217 121.721 120.500 0.005 0.000 2.409 292 R HA 0.337 4.678 4.340 0.002 0.000 0.313 292 R C -1.567 174.817 176.300 0.141 0.000 0.953 292 R CA -0.036 56.097 56.100 0.054 0.000 0.849 292 R CB 0.751 31.064 30.300 0.022 0.000 1.171 292 R HN 0.833 nan 8.270 nan 0.000 0.458 293 D N 3.745 124.263 120.400 0.197 0.000 2.468 293 D HA 0.017 4.659 4.640 0.002 0.000 0.218 293 D C 0.230 176.707 176.300 0.296 0.000 1.155 293 D CA 0.019 54.214 54.000 0.325 0.000 0.924 293 D CB 0.628 41.650 40.800 0.370 0.000 1.029 293 D HN 0.666 nan 8.370 nan 0.000 0.515 294 N N 3.045 121.977 118.700 0.386 0.000 2.244 294 N HA -0.152 4.589 4.740 0.002 0.000 0.183 294 N C 1.321 176.897 175.510 0.111 0.000 1.016 294 N CA 0.609 53.785 53.050 0.210 0.000 0.866 294 N CB 0.021 38.649 38.487 0.234 0.000 0.980 294 N HN 0.516 nan 8.380 nan 0.000 0.430 295 W N 1.436 122.575 121.300 -0.268 0.000 2.408 295 W HA -0.036 4.626 4.660 0.002 0.000 0.311 295 W C 1.561 178.027 176.519 -0.089 0.000 1.190 295 W CA 1.536 58.714 57.345 -0.278 0.000 1.321 295 W CB -0.274 28.912 29.460 -0.457 0.000 1.143 295 W HN 0.080 nan 8.180 nan 0.000 0.501 296 Q N -1.651 118.062 119.800 -0.146 0.000 2.279 296 Q HA 0.229 4.570 4.340 0.002 0.000 0.261 296 Q C 0.716 176.631 176.000 -0.141 0.000 0.796 296 Q CA 0.398 56.018 55.803 -0.305 0.000 0.971 296 Q CB 1.000 29.334 28.738 -0.673 0.000 1.179 296 Q HN 0.077 nan 8.270 nan 0.000 0.505 297 G N -0.075 108.714 108.800 -0.017 0.000 2.325 297 G HA2 0.313 4.275 3.960 0.002 0.000 0.298 297 G HA3 0.313 4.275 3.960 0.002 0.000 0.298 297 G C 0.082 175.030 174.900 0.081 0.000 1.134 297 G CA -0.219 44.901 45.100 0.032 0.000 0.876 297 G HN -0.002 nan 8.290 nan 0.000 0.452 298 S N 1.164 116.909 115.700 0.075 0.000 2.502 298 S HA 0.018 4.490 4.470 0.002 0.000 0.215 298 S C 1.190 175.827 174.600 0.063 0.000 1.009 298 S CA -0.393 57.854 58.200 0.078 0.000 0.908 298 S CB -0.062 63.192 63.200 0.090 0.000 0.801 298 S HN 0.853 nan 8.310 nan 0.000 0.505 299 N N 2.108 120.860 118.700 0.086 0.000 2.424 299 N HA 0.130 4.872 4.740 0.002 0.000 0.257 299 N C -0.497 175.135 175.510 0.202 0.000 1.250 299 N CA -0.191 52.915 53.050 0.094 0.000 0.946 299 N CB 0.364 38.901 38.487 0.083 0.000 1.175 299 N HN 0.055 nan 8.380 nan 0.000 0.477 300 R N 0.049 120.650 120.500 0.169 0.000 2.407 300 R HA 0.422 4.763 4.340 0.002 0.000 0.303 300 R C -2.160 174.206 176.300 0.111 0.000 0.981 300 R CA -1.699 54.484 56.100 0.138 0.000 0.905 300 R CB 1.317 31.636 30.300 0.031 0.000 1.099 300 R HN 0.556 nan 8.270 nan 0.000 0.459 301 P HA 0.081 nan 4.420 nan 0.000 0.272 301 P C -0.711 176.471 177.300 -0.197 0.000 1.223 301 P CA -0.204 62.639 63.100 -0.428 0.000 0.784 301 P CB 0.952 32.359 31.700 -0.489 0.000 0.923 302 V N 3.878 123.676 119.914 -0.192 0.000 2.577 302 V HA 0.386 4.507 4.120 0.002 0.000 0.303 302 V C 0.291 176.340 176.094 -0.075 0.000 1.042 302 V CA -0.521 61.723 62.300 -0.093 0.000 0.872 302 V CB 1.689 33.485 31.823 -0.045 0.000 0.998 302 V HN 0.387 nan 8.190 nan 0.000 0.423 303 I N 4.790 125.326 120.570 -0.057 0.000 2.354 303 I HA 0.567 4.739 4.170 0.002 0.000 0.292 303 I C -0.001 176.104 176.117 -0.021 0.000 0.989 303 I CA -0.540 60.753 61.300 -0.012 0.000 1.188 303 I CB 1.708 39.688 38.000 -0.032 0.000 1.342 303 I HN 0.500 nan 8.210 nan 0.000 0.457 304 R N 6.443 126.955 120.500 0.018 0.000 2.387 304 R HA 0.684 5.026 4.340 0.002 0.000 0.314 304 R C -1.076 175.255 176.300 0.051 0.000 0.958 304 R CA -0.424 55.673 56.100 -0.005 0.000 0.846 304 R CB 1.854 32.145 30.300 -0.015 0.000 1.147 304 R HN 0.521 nan 8.270 nan 0.000 0.447 305 I N 1.432 122.019 120.570 0.028 0.000 2.406 305 I HA 0.194 4.366 4.170 0.002 0.000 0.290 305 I C -0.512 175.642 176.117 0.062 0.000 0.999 305 I CA -0.783 60.574 61.300 0.095 0.000 1.124 305 I CB 1.913 39.961 38.000 0.079 0.000 1.289 305 I HN 0.457 nan 8.210 nan 0.000 0.441 306 D N 9.021 129.470 120.400 0.082 0.000 2.411 306 D HA 0.198 4.839 4.640 0.002 0.000 0.225 306 D C -1.669 174.666 176.300 0.059 0.000 1.156 306 D CA -2.163 51.853 54.000 0.027 0.000 0.874 306 D CB 1.514 42.313 40.800 -0.003 0.000 1.034 306 D HN 0.245 nan 8.370 nan 0.000 0.502 307 P HA -0.048 nan 4.420 nan 0.000 0.241 307 P C 1.221 178.568 177.300 0.077 0.000 1.191 307 P CA 0.133 63.311 63.100 0.130 0.000 0.771 307 P CB 0.787 32.577 31.700 0.150 0.000 0.929 308 V N 1.002 120.937 119.914 0.034 0.000 2.341 308 V HA -0.004 4.118 4.120 0.002 0.000 0.240 308 V C 2.739 178.801 176.094 -0.054 0.000 1.035 308 V CA 1.943 64.259 62.300 0.026 0.000 1.033 308 V CB -1.604 30.249 31.823 0.050 0.000 0.678 308 V HN 0.042 nan 8.190 nan 0.000 0.464 309 A N -0.803 121.976 122.820 -0.070 0.000 2.121 309 A HA -0.043 4.278 4.320 0.002 0.000 0.218 309 A C 1.417 178.872 177.584 -0.215 0.000 1.154 309 A CA 0.955 52.925 52.037 -0.111 0.000 0.679 309 A CB -0.700 18.252 19.000 -0.080 0.000 0.795 309 A HN 0.586 nan 8.150 nan 0.000 0.458 310 M N 0.175 119.599 119.600 -0.293 0.000 2.249 310 M HA -0.168 4.313 4.480 0.002 0.000 0.198 310 M C 0.125 176.122 176.300 -0.505 0.000 0.394 310 M CA 0.907 55.752 55.300 -0.758 0.000 0.427 310 M CB -2.443 29.490 32.600 -1.111 0.000 1.307 310 M HN 0.675 nan 8.290 nan 0.000 0.924 311 T N -2.727 111.770 114.554 -0.096 0.000 2.907 311 T HA 0.912 5.263 4.350 0.002 0.000 0.290 311 T C -0.533 174.293 174.700 0.210 0.000 1.066 311 T CA -0.727 61.405 62.100 0.054 0.000 1.012 311 T CB 2.858 71.700 68.868 -0.043 0.000 1.184 311 T HN 0.519 nan 8.240 nan 0.000 0.522 312 H N -0.987 118.120 119.070 0.062 0.000 2.990 312 H HA 0.746 5.303 4.556 0.002 0.000 0.343 312 H C -1.244 174.093 175.328 0.015 0.000 1.270 312 H CA -0.713 55.364 56.048 0.047 0.000 1.118 312 H CB 1.429 31.231 29.762 0.066 0.000 1.861 312 H HN 1.004 nan 8.280 nan 0.000 0.544 313 T N -0.980 113.551 114.554 -0.038 0.000 2.864 313 T HA 0.663 5.014 4.350 0.002 0.000 0.289 313 T C -0.403 174.338 174.700 0.069 0.000 1.082 313 T CA -0.541 61.505 62.100 -0.090 0.000 1.009 313 T CB 1.591 70.431 68.868 -0.048 0.000 1.234 313 T HN 0.984 nan 8.240 nan 0.000 0.526 314 S N -0.005 115.713 115.700 0.031 0.000 2.556 314 S HA 0.765 5.236 4.470 0.002 0.000 0.271 314 S C -1.007 173.584 174.600 -0.015 0.000 1.135 314 S CA -0.748 57.464 58.200 0.020 0.000 0.858 314 S CB 2.171 65.393 63.200 0.037 0.000 1.114 314 S HN 1.343 nan 8.310 nan 0.000 0.468 315 Q N 0.672 120.436 119.800 -0.060 0.000 2.816 315 Q HA 0.624 4.965 4.340 0.002 0.000 0.351 315 Q C -1.867 174.046 176.000 -0.144 0.000 0.761 315 Q CA -1.056 54.738 55.803 -0.014 0.000 0.852 315 Q CB 0.563 29.329 28.738 0.047 0.000 1.280 315 Q HN 0.679 nan 8.270 nan 0.000 0.513 316 Y N -0.003 120.313 120.300 0.027 0.000 2.549 316 Y HA 0.525 5.076 4.550 0.003 0.000 0.339 316 Y C 0.009 175.917 175.900 0.013 0.000 1.053 316 Y CA -1.139 56.974 58.100 0.023 0.000 1.105 316 Y CB 1.625 40.101 38.460 0.027 0.000 1.258 316 Y HN 0.444 nan 8.280 nan 0.000 0.478 317 I N 2.089 122.757 120.570 0.163 0.000 2.752 317 I HA -0.195 3.977 4.170 0.002 0.000 0.286 317 I C 0.593 176.762 176.117 0.086 0.000 1.180 317 I CA 0.209 61.563 61.300 0.089 0.000 1.404 317 I CB 0.114 38.139 38.000 0.041 0.000 1.389 317 I HN 0.824 nan 8.210 nan 0.000 0.549 318 c N 3.581 122.215 118.600 0.057 0.000 2.422 318 c HA -0.111 4.461 4.570 0.002 0.000 0.279 318 c C 1.907 175.993 174.090 -0.007 0.000 1.305 318 c CA 0.367 56.717 56.329 0.035 0.000 1.757 318 c CB -0.812 41.714 42.510 0.026 0.000 1.962 318 c HN 0.875 nan 8.230 nan 0.000 0.499 319 S N 1.690 117.376 115.700 -0.024 0.000 2.558 319 S HA 0.018 4.489 4.470 0.002 0.000 0.293 319 S C -0.852 173.681 174.600 -0.110 0.000 1.292 319 S CA -0.636 57.528 58.200 -0.061 0.000 1.063 319 S CB 0.739 63.900 63.200 -0.066 0.000 0.831 319 S HN 0.379 nan 8.310 nan 0.000 0.499 320 P HA 0.025 nan 4.420 nan 0.000 0.237 320 P C -0.043 177.132 177.300 -0.209 0.000 1.178 320 P CA 0.277 63.246 63.100 -0.219 0.000 0.766 320 P CB -0.119 31.477 31.700 -0.172 0.000 0.876 321 V N 2.578 122.399 119.914 -0.154 0.000 2.364 321 V HA 0.029 4.150 4.120 0.002 0.000 0.252 321 V C 0.948 176.953 176.094 -0.148 0.000 1.075 321 V CA 0.016 62.230 62.300 -0.144 0.000 1.033 321 V CB -0.760 30.987 31.823 -0.126 0.000 1.116 321 V HN -0.007 nan 8.190 nan 0.000 0.488 322 L N 4.902 126.026 121.223 -0.164 0.000 2.349 322 L HA 0.376 4.718 4.340 0.002 0.000 0.275 322 L C 1.239 178.043 176.870 -0.111 0.000 1.115 322 L CA 0.055 54.810 54.840 -0.141 0.000 0.820 322 L CB 1.238 43.202 42.059 -0.157 0.000 1.135 322 L HN 0.745 nan 8.230 nan 0.000 0.445 323 T N -3.913 110.587 114.554 -0.090 0.000 3.111 323 T HA 0.144 4.496 4.350 0.002 0.000 0.284 323 T C 0.227 174.887 174.700 -0.066 0.000 0.983 323 T CA -0.510 61.525 62.100 -0.109 0.000 0.900 323 T CB 0.166 68.941 68.868 -0.155 0.000 1.132 323 T HN 0.414 nan 8.240 nan 0.000 0.531 324 D N 1.938 122.325 120.400 -0.021 0.000 2.478 324 D HA 0.387 5.029 4.640 0.002 0.000 0.269 324 D C -0.453 175.859 176.300 0.021 0.000 1.232 324 D CA -0.359 53.649 54.000 0.013 0.000 1.059 324 D CB 1.049 41.875 40.800 0.044 0.000 1.104 324 D HN 0.341 nan 8.370 nan 0.000 0.566 325 N N 0.040 118.770 118.700 0.049 0.000 2.516 325 N HA 0.189 4.931 4.740 0.002 0.000 0.268 325 N C -3.045 172.511 175.510 0.076 0.000 1.096 325 N CA -1.109 51.977 53.050 0.061 0.000 0.954 325 N CB 2.446 40.981 38.487 0.080 0.000 1.676 325 N HN 0.062 nan 8.380 nan 0.000 0.490 326 P HA 0.228 nan 4.420 nan 0.000 0.272 326 P C -0.925 176.401 177.300 0.044 0.000 1.240 326 P CA 0.099 63.231 63.100 0.054 0.000 0.791 326 P CB 0.914 32.645 31.700 0.051 0.000 0.978 327 R N -0.380 120.141 120.500 0.034 0.000 2.734 327 R HA 0.657 4.999 4.340 0.002 0.000 0.271 327 R C -3.012 173.306 176.300 0.029 0.000 1.021 327 R CA -2.025 54.094 56.100 0.032 0.000 0.893 327 R CB 0.766 31.075 30.300 0.014 0.000 1.244 327 R HN 0.178 nan 8.270 nan 0.000 0.464 328 P HA 0.130 nan 4.420 nan 0.000 0.282 328 P C -0.838 176.470 177.300 0.013 0.000 1.287 328 P CA -0.598 62.528 63.100 0.042 0.000 0.792 328 P CB 0.459 32.212 31.700 0.088 0.000 1.163 329 N N 0.470 119.174 118.700 0.007 0.000 2.416 329 N HA 0.024 4.766 4.740 0.002 0.000 0.246 329 N C -0.181 175.297 175.510 -0.053 0.000 1.260 329 N CA 0.309 53.346 53.050 -0.021 0.000 0.897 329 N CB -0.210 38.269 38.487 -0.013 0.000 1.110 329 N HN 0.347 nan 8.380 nan 0.000 0.439 330 D N 1.948 122.299 120.400 -0.083 0.000 2.450 330 D HA 0.101 4.743 4.640 0.002 0.000 0.247 330 D C -1.450 174.777 176.300 -0.121 0.000 1.162 330 D CA -0.375 53.544 54.000 -0.135 0.000 0.879 330 D CB 0.346 41.075 40.800 -0.118 0.000 1.163 330 D HN 0.333 nan 8.370 nan 0.000 0.472 331 P HA 0.130 nan 4.420 nan 0.000 0.302 331 P C 0.645 177.884 177.300 -0.101 0.000 1.307 331 P CA -0.178 62.855 63.100 -0.112 0.000 0.754 331 P CB 0.494 32.113 31.700 -0.135 0.000 1.298 332 T N -3.886 110.632 114.554 -0.059 0.000 3.014 332 T HA 0.194 4.545 4.350 0.002 0.000 0.250 332 T C 0.697 175.366 174.700 -0.052 0.000 1.060 332 T CA 0.174 62.242 62.100 -0.054 0.000 1.040 332 T CB -0.374 68.475 68.868 -0.032 0.000 0.971 332 T HN 0.258 nan 8.240 nan 0.000 0.497 336 K N -0.791 119.657 120.400 0.081 0.000 2.482 336 K HA 0.470 4.791 4.320 0.002 0.000 0.251 336 K C -0.089 176.531 176.600 0.033 0.000 0.936 336 K CA -0.798 55.514 56.287 0.043 0.000 0.791 336 K CB 2.166 34.668 32.500 0.002 0.000 1.213 336 K HN 0.441 nan 8.250 nan 0.000 0.428 337 c N 1.516 120.146 118.600 0.050 0.000 2.504 337 c HA 0.041 4.613 4.570 0.002 0.000 0.279 337 c C 1.089 175.280 174.090 0.168 0.000 1.358 337 c CA 0.302 56.689 56.329 0.097 0.000 1.747 337 c CB -0.700 41.848 42.510 0.064 0.000 2.037 337 c HN 0.861 nan 8.230 nan 0.000 0.503 338 N N -0.223 118.547 118.700 0.118 0.000 2.241 338 N HA 0.180 4.922 4.740 0.002 0.000 0.238 338 N C -1.235 174.355 175.510 0.132 0.000 1.244 338 N CA 0.098 53.253 53.050 0.176 0.000 0.880 338 N CB 0.573 39.119 38.487 0.099 0.000 1.179 338 N HN 0.353 nan 8.380 nan 0.000 0.513 339 D N -0.192 120.143 120.400 -0.109 0.000 2.609 339 D HA 0.225 4.866 4.640 0.002 0.000 0.239 339 D C -2.845 172.883 176.300 -0.953 0.000 1.229 339 D CA -1.394 52.404 54.000 -0.337 0.000 0.808 339 D CB 2.649 43.328 40.800 -0.202 0.000 1.448 339 D HN -0.196 nan 8.370 nan 0.000 0.433 340 P HA 0.046 nan 4.420 nan 0.000 0.271 340 P C -0.610 176.428 177.300 -0.436 0.000 1.216 340 P CA -0.064 62.572 63.100 -0.774 0.000 0.771 340 P CB 0.139 31.598 31.700 -0.402 0.000 0.864 341 Y N 6.604 126.686 120.300 -0.362 0.000 2.436 341 Y HA 0.165 4.717 4.550 0.002 0.000 0.336 341 Y C -1.709 174.089 175.900 -0.171 0.000 1.049 341 Y CA -1.505 56.465 58.100 -0.217 0.000 1.294 341 Y CB 0.294 38.663 38.460 -0.150 0.000 1.179 341 Y HN 0.361 nan 8.280 nan 0.000 0.520 342 P HA 0.365 nan 4.420 nan 0.000 0.282 342 P C 0.205 177.402 177.300 -0.173 0.000 1.287 342 P CA 0.636 63.541 63.100 -0.325 0.000 0.792 342 P CB 1.569 33.053 31.700 -0.359 0.000 1.163 343 G N -1.152 107.584 108.800 -0.108 0.000 2.380 343 G HA2 -0.125 3.836 3.960 0.002 0.000 0.197 343 G HA3 -0.125 3.836 3.960 0.002 0.000 0.197 343 G C -0.037 174.856 174.900 -0.013 0.000 1.001 343 G CA -0.363 44.715 45.100 -0.036 0.000 0.668 343 G HN 0.622 nan 8.290 nan 0.000 0.483 344 N N 0.867 119.559 118.700 -0.013 0.000 2.397 344 N HA 0.415 5.156 4.740 0.002 0.000 0.291 344 N C -1.751 173.758 175.510 -0.002 0.000 1.065 344 N CA -0.582 52.471 53.050 0.005 0.000 0.884 344 N CB 1.650 40.152 38.487 0.026 0.000 1.551 344 N HN 0.169 nan 8.380 nan 0.000 0.487 345 N N 0.656 119.364 118.700 0.013 0.000 2.335 345 N HA 0.370 5.111 4.740 0.002 0.000 0.304 345 N C -0.229 175.321 175.510 0.066 0.000 1.135 345 N CA -0.360 52.710 53.050 0.033 0.000 0.817 345 N CB 1.175 39.690 38.487 0.047 0.000 1.294 345 N HN 0.578 nan 8.380 nan 0.000 0.497 346 N N -0.237 118.523 118.700 0.101 0.000 2.780 346 N HA -0.221 4.521 4.740 0.002 0.000 0.248 346 N C -1.132 174.421 175.510 0.072 0.000 1.102 346 N CA 0.483 53.587 53.050 0.090 0.000 0.697 346 N CB -0.643 37.891 38.487 0.078 0.000 1.028 346 N HN 0.581 nan 8.380 nan 0.000 0.554 347 N N -1.137 117.611 118.700 0.079 0.000 3.348 347 N HA 0.745 5.487 4.740 0.002 0.000 0.233 347 N C -0.756 174.809 175.510 0.093 0.000 1.440 347 N CA 0.497 53.596 53.050 0.082 0.000 0.887 347 N CB 1.552 40.080 38.487 0.068 0.000 1.410 347 N HN 0.229 nan 8.380 nan 0.000 0.502 348 G N -0.839 108.022 108.800 0.101 0.000 2.325 348 G HA2 0.486 4.448 3.960 0.002 0.000 0.295 348 G HA3 0.486 4.448 3.960 0.002 0.000 0.295 348 G C -2.060 172.907 174.900 0.113 0.000 1.274 348 G CA 0.144 45.303 45.100 0.098 0.000 0.857 348 G HN 0.853 nan 8.290 nan 0.000 0.499 349 V N -0.216 119.743 119.914 0.076 0.000 3.012 349 V HA 0.720 4.841 4.120 0.002 0.000 0.307 349 V C -0.326 175.674 176.094 -0.156 0.000 1.166 349 V CA -0.908 61.425 62.300 0.054 0.000 0.974 349 V CB 1.925 33.848 31.823 0.166 0.000 1.040 349 V HN 1.023 nan 8.190 nan 0.000 0.428 350 K N 3.328 123.358 120.400 -0.616 0.000 2.451 350 K HA 0.548 4.869 4.320 0.002 0.000 0.280 350 K C 0.057 176.538 176.600 -0.200 0.000 1.020 350 K CA 0.907 56.858 56.287 -0.560 0.000 1.008 350 K CB 0.580 32.447 32.500 -1.055 0.000 0.917 350 K HN 1.000 nan 8.250 nan 0.000 0.478 351 G N 2.632 111.397 108.800 -0.058 0.000 2.975 351 G HA2 0.690 4.652 3.960 0.002 0.000 0.291 351 G HA3 0.690 4.652 3.960 0.002 0.000 0.291 351 G C -1.526 173.452 174.900 0.130 0.000 1.334 351 G CA -0.816 44.328 45.100 0.074 0.000 0.843 351 G HN 0.660 nan 8.290 nan 0.000 0.548 352 F N -1.106 118.799 119.950 -0.075 0.000 2.779 352 F HA 0.854 5.382 4.527 0.003 0.000 0.316 352 F C -0.521 175.221 175.800 -0.097 0.000 1.164 352 F CA -0.787 57.151 58.000 -0.103 0.000 0.924 352 F CB 1.540 40.454 39.000 -0.143 0.000 1.348 352 F HN 1.072 nan 8.300 nan 0.000 0.467 353 S N -0.300 115.268 115.700 -0.220 0.000 2.625 353 S HA 0.717 5.188 4.470 0.002 0.000 0.271 353 S C -2.317 172.223 174.600 -0.100 0.000 1.161 353 S CA -0.832 57.216 58.200 -0.253 0.000 0.820 353 S CB 1.660 64.784 63.200 -0.127 0.000 1.137 353 S HN 0.783 nan 8.310 nan 0.000 0.470 354 Y N 0.441 120.818 120.300 0.129 0.000 2.328 354 Y HA 0.597 5.149 4.550 0.002 0.000 0.336 354 Y C -0.585 175.415 175.900 0.167 0.000 0.960 354 Y CA -0.740 57.391 58.100 0.050 0.000 1.134 354 Y CB 1.680 40.138 38.460 -0.003 0.000 1.166 354 Y HN 0.554 nan 8.280 nan 0.000 0.464 355 L N 4.262 125.706 121.223 0.369 0.000 2.337 355 L HA 0.400 4.741 4.340 0.002 0.000 0.269 355 L C -0.679 176.344 176.870 0.255 0.000 1.018 355 L CA -0.198 54.800 54.840 0.262 0.000 0.876 355 L CB 1.000 43.176 42.059 0.196 0.000 1.236 355 L HN 0.576 nan 8.230 nan 0.000 0.436 356 D N 2.561 123.083 120.400 0.204 0.000 3.060 356 D HA 0.404 5.045 4.640 0.002 0.000 0.326 356 D C 0.754 177.125 176.300 0.118 0.000 1.253 356 D CA 0.645 54.750 54.000 0.174 0.000 0.737 356 D CB 0.646 41.564 40.800 0.197 0.000 1.260 356 D HN 0.595 nan 8.370 nan 0.000 0.542 357 G N 0.098 108.952 108.800 0.091 0.000 2.591 357 G HA2 -0.376 3.586 3.960 0.002 0.000 0.298 357 G HA3 -0.376 3.586 3.960 0.002 0.000 0.298 357 G C 1.420 176.349 174.900 0.049 0.000 1.195 357 G CA 1.265 46.401 45.100 0.060 0.000 0.989 357 G HN 0.995 nan 8.290 nan 0.000 0.551 358 V N -1.219 118.719 119.914 0.040 0.000 2.759 358 V HA 0.096 4.217 4.120 0.002 0.000 0.256 358 V C 1.682 177.801 176.094 0.042 0.000 1.080 358 V CA 2.677 64.992 62.300 0.025 0.000 1.101 358 V CB -0.542 31.294 31.823 0.023 0.000 0.698 358 V HN 0.751 nan 8.190 nan 0.000 0.477 359 N N 1.162 119.916 118.700 0.090 0.000 2.878 359 N HA 0.098 4.840 4.740 0.002 0.000 0.282 359 N C -0.265 175.395 175.510 0.250 0.000 1.284 359 N CA 0.186 53.336 53.050 0.166 0.000 1.053 359 N CB -0.692 37.871 38.487 0.128 0.000 1.382 359 N HN 0.580 nan 8.380 nan 0.000 0.529 360 T N 0.460 115.107 114.554 0.154 0.000 2.771 360 T HA 0.349 4.701 4.350 0.002 0.000 0.281 360 T C -0.999 173.771 174.700 0.117 0.000 0.982 360 T CA -0.237 61.967 62.100 0.172 0.000 0.978 360 T CB 0.474 69.385 68.868 0.072 0.000 0.930 360 T HN 0.185 nan 8.240 nan 0.000 0.447 361 W N 3.336 124.725 121.300 0.148 0.000 2.739 361 W HA 0.628 5.289 4.660 0.003 0.000 0.331 361 W C -1.022 175.498 176.519 0.001 0.000 1.049 361 W CA -0.868 56.566 57.345 0.147 0.000 1.234 361 W CB 1.109 30.795 29.460 0.377 0.000 1.404 361 W HN 0.371 nan 8.180 nan 0.000 0.477 362 L N 3.232 124.488 121.223 0.055 0.000 2.317 362 L HA 0.858 5.199 4.340 0.002 0.000 0.281 362 L C 0.753 177.409 176.870 -0.357 0.000 1.024 362 L CA -1.016 53.705 54.840 -0.199 0.000 0.810 362 L CB 1.149 43.100 42.059 -0.179 0.000 1.240 362 L HN 0.549 nan 8.230 nan 0.000 0.427 363 G N 2.057 110.431 108.800 -0.709 0.000 2.412 363 G HA2 0.787 4.748 3.960 0.002 0.000 0.318 363 G HA3 0.787 4.748 3.960 0.002 0.000 0.318 363 G C -0.756 173.783 174.900 -0.602 0.000 1.146 363 G CA -0.522 44.164 45.100 -0.691 0.000 0.882 363 G HN 0.778 nan 8.290 nan 0.000 0.501 364 R N -0.723 119.269 120.500 -0.847 0.000 2.692 364 R HA 0.596 4.937 4.340 0.002 0.000 0.269 364 R C -0.170 175.634 176.300 -0.827 0.000 1.030 364 R CA -0.902 54.834 56.100 -0.607 0.000 0.882 364 R CB 0.418 30.520 30.300 -0.329 0.000 1.250 364 R HN 0.636 nan 8.270 nan 0.000 0.465 365 T N -0.909 113.448 114.554 -0.328 0.000 2.906 365 T HA 0.156 4.507 4.350 0.002 0.000 0.320 365 T C 1.297 175.921 174.700 -0.126 0.000 1.088 365 T CA -0.369 61.670 62.100 -0.103 0.000 1.120 365 T CB 0.385 69.297 68.868 0.073 0.000 1.000 365 T HN 0.567 nan 8.240 nan 0.000 0.550 366 I N 1.133 121.669 120.570 -0.057 0.000 2.277 366 I HA -0.035 4.136 4.170 0.002 0.000 0.243 366 I C 2.037 178.139 176.117 -0.025 0.000 1.094 366 I CA 0.563 61.833 61.300 -0.049 0.000 1.393 366 I CB -0.403 37.584 38.000 -0.021 0.000 1.078 366 I HN 0.725 nan 8.210 nan 0.000 0.417 367 S N 1.457 117.161 115.700 0.007 0.000 2.560 367 S HA 0.061 4.533 4.470 0.002 0.000 0.284 367 S C 1.081 175.693 174.600 0.021 0.000 1.327 367 S CA -0.394 57.819 58.200 0.022 0.000 1.055 367 S CB 0.526 63.760 63.200 0.057 0.000 0.868 367 S HN 0.340 nan 8.310 nan 0.000 0.506 368 I N 2.043 122.622 120.570 0.016 0.000 3.728 368 I HA 0.344 4.515 4.170 0.002 0.000 0.307 368 I C 1.419 177.557 176.117 0.035 0.000 1.276 368 I CA 0.509 61.819 61.300 0.016 0.000 1.285 368 I CB -0.219 37.783 38.000 0.004 0.000 1.038 368 I HN 0.548 nan 8.210 nan 0.000 0.445 369 A N 0.915 123.764 122.820 0.049 0.000 2.013 369 A HA 0.390 4.711 4.320 0.002 0.000 0.204 369 A C 1.233 178.868 177.584 0.085 0.000 1.262 369 A CA 0.786 52.859 52.037 0.059 0.000 0.800 369 A CB -0.102 18.931 19.000 0.056 0.000 0.909 369 A HN 0.568 nan 8.150 nan 0.000 0.472 370 S N -1.542 114.229 115.700 0.118 0.000 2.776 370 S HA 0.554 5.025 4.470 0.002 0.000 0.292 370 S C -0.804 173.917 174.600 0.202 0.000 1.187 370 S CA -0.802 57.495 58.200 0.161 0.000 0.834 370 S CB 0.684 64.013 63.200 0.216 0.000 1.199 370 S HN 0.197 nan 8.310 nan 0.000 0.514 371 R N 1.238 121.884 120.500 0.243 0.000 3.710 371 R HA 0.430 4.771 4.340 0.002 0.000 0.201 371 R C -0.319 176.222 176.300 0.402 0.000 1.641 371 R CA -0.020 56.247 56.100 0.278 0.000 1.390 371 R CB 0.088 30.529 30.300 0.235 0.000 1.341 371 R HN 0.520 nan 8.270 nan 0.000 0.728 372 S N 0.769 116.653 115.700 0.306 0.000 2.561 372 S HA 0.660 5.132 4.470 0.002 0.000 0.303 372 S C 0.027 174.703 174.600 0.128 0.000 1.110 372 S CA 0.105 58.434 58.200 0.215 0.000 1.034 372 S CB 1.303 64.559 63.200 0.094 0.000 1.010 372 S HN 0.792 nan 8.310 nan 0.000 0.482 373 G N 2.785 111.652 108.800 0.113 0.000 2.880 373 G HA2 -0.110 3.851 3.960 0.002 0.000 0.617 373 G HA3 -0.110 3.851 3.960 0.002 0.000 0.617 373 G C -1.259 173.781 174.900 0.233 0.000 1.493 373 G CA -0.055 45.118 45.100 0.122 0.000 0.916 373 G HN 1.362 nan 8.290 nan 0.000 0.553 374 Y N 0.442 120.788 120.300 0.077 0.000 2.424 374 Y HA 0.521 5.072 4.550 0.002 0.000 0.323 374 Y C -0.319 175.623 175.900 0.070 0.000 1.174 374 Y CA -0.109 58.037 58.100 0.076 0.000 1.060 374 Y CB 1.509 40.041 38.460 0.122 0.000 1.314 374 Y HN 1.069 nan 8.280 nan 0.000 0.439 375 E N 4.953 124.982 120.200 -0.284 0.000 2.408 375 E HA 0.613 4.965 4.350 0.002 0.000 0.275 375 E C -1.654 174.828 176.600 -0.197 0.000 0.935 375 E CA -1.304 55.044 56.400 -0.087 0.000 0.775 375 E CB 2.409 32.073 29.700 -0.060 0.000 1.277 375 E HN 0.341 nan 8.360 nan 0.000 0.455 376 M N 2.232 121.830 119.600 -0.003 0.000 2.336 376 M HA 0.466 4.947 4.480 0.002 0.000 0.342 376 M C -0.924 175.536 176.300 0.268 0.000 1.128 376 M CA -0.689 54.645 55.300 0.056 0.000 1.016 376 M CB 0.945 33.557 32.600 0.019 0.000 1.665 376 M HN 0.598 nan 8.290 nan 0.000 0.445 377 L N 2.311 123.633 121.223 0.165 0.000 2.381 377 L HA 0.497 4.839 4.340 0.002 0.000 0.274 377 L C 0.036 176.716 176.870 -0.316 0.000 0.988 377 L CA -0.680 54.136 54.840 -0.040 0.000 0.824 377 L CB 2.305 44.300 42.059 -0.106 0.000 1.263 377 L HN 0.631 nan 8.230 nan 0.000 0.410 378 K N 2.930 122.798 120.400 -0.888 0.000 2.316 378 K HA 0.430 4.751 4.320 0.002 0.000 0.289 378 K C -1.130 175.145 176.600 -0.541 0.000 1.070 378 K CA -0.292 55.242 56.287 -1.255 0.000 0.928 378 K CB 0.763 32.287 32.500 -1.627 0.000 1.039 378 K HN 0.402 nan 8.250 nan 0.000 0.480 379 V N 7.561 127.256 119.914 -0.366 0.000 2.320 379 V HA 0.221 4.343 4.120 0.002 0.000 0.268 379 V C -2.347 173.662 176.094 -0.140 0.000 1.021 379 V CA -2.022 60.157 62.300 -0.202 0.000 0.813 379 V CB 0.886 32.622 31.823 -0.145 0.000 1.054 379 V HN 0.812 nan 8.190 nan 0.000 0.444 380 P HA 0.083 nan 4.420 nan 0.000 0.262 380 P C 0.550 177.827 177.300 -0.039 0.000 1.182 380 P CA 0.658 63.716 63.100 -0.070 0.000 0.761 380 P CB 0.158 31.823 31.700 -0.059 0.000 0.795 381 N N 1.220 119.914 118.700 -0.011 0.000 2.714 381 N HA -0.254 4.488 4.740 0.002 0.000 0.250 381 N C 1.056 176.564 175.510 -0.002 0.000 1.117 381 N CA 1.052 54.104 53.050 0.003 0.000 0.719 381 N CB -1.529 36.959 38.487 0.000 0.000 1.081 381 N HN 0.520 nan 8.380 nan 0.000 0.557 382 A N 0.375 123.189 122.820 -0.010 0.000 1.917 382 A HA -0.170 4.152 4.320 0.002 0.000 0.219 382 A C 2.279 179.865 177.584 0.003 0.000 1.182 382 A CA 1.775 53.802 52.037 -0.017 0.000 0.633 382 A CB -0.300 18.684 19.000 -0.027 0.000 0.819 382 A HN 0.315 nan 8.150 nan 0.000 0.448 383 L N 0.236 121.472 121.223 0.023 0.000 2.042 383 L HA -0.124 4.218 4.340 0.002 0.000 0.210 383 L C 2.400 179.289 176.870 0.032 0.000 1.076 383 L CA 2.973 57.834 54.840 0.035 0.000 0.749 383 L CB -0.613 41.474 42.059 0.046 0.000 0.893 383 L HN 0.568 nan 8.230 nan 0.000 0.432 384 T N -4.911 109.657 114.554 0.024 0.000 3.010 384 T HA 0.154 4.505 4.350 0.002 0.000 0.257 384 T C 0.364 175.072 174.700 0.013 0.000 1.020 384 T CA -0.112 62.001 62.100 0.022 0.000 0.938 384 T CB -0.133 68.748 68.868 0.021 0.000 1.049 384 T HN 0.250 nan 8.240 nan 0.000 0.522 385 D N 2.495 122.898 120.400 0.005 0.000 2.425 385 D HA 0.228 4.869 4.640 0.002 0.000 0.240 385 D C -0.131 176.162 176.300 -0.012 0.000 1.080 385 D CA -0.594 53.403 54.000 -0.005 0.000 0.836 385 D CB 1.519 42.312 40.800 -0.011 0.000 1.125 385 D HN 0.194 nan 8.370 nan 0.000 0.525 386 D N 2.479 122.874 120.400 -0.008 0.000 2.328 386 D HA -0.005 4.636 4.640 0.002 0.000 0.226 386 D C 0.463 176.746 176.300 -0.028 0.000 1.066 386 D CA 0.170 54.162 54.000 -0.013 0.000 0.861 386 D CB 0.185 40.986 40.800 0.000 0.000 0.912 386 D HN 0.343 nan 8.370 nan 0.000 0.521 387 K N 0.162 120.544 120.400 -0.029 0.000 2.447 387 K HA 0.106 4.427 4.320 0.002 0.000 0.205 387 K C 0.073 176.646 176.600 -0.045 0.000 1.059 387 K CA -0.203 56.062 56.287 -0.037 0.000 1.065 387 K CB 0.977 33.461 32.500 -0.027 0.000 0.885 387 K HN 0.072 nan 8.250 nan 0.000 0.545 388 S N 1.642 117.314 115.700 -0.046 0.000 2.537 388 S HA 0.187 4.658 4.470 0.002 0.000 0.286 388 S C 0.007 174.564 174.600 -0.071 0.000 1.299 388 S CA -0.315 57.853 58.200 -0.054 0.000 1.067 388 S CB 0.908 64.078 63.200 -0.051 0.000 0.864 388 S HN -0.043 nan 8.310 nan 0.000 0.494 389 K N 2.002 122.358 120.400 -0.073 0.000 2.350 389 K HA 0.599 4.920 4.320 0.002 0.000 0.241 389 K C -3.007 173.535 176.600 -0.097 0.000 0.994 389 K CA -2.406 53.832 56.287 -0.082 0.000 0.839 389 K CB 1.013 33.473 32.500 -0.067 0.000 1.244 389 K HN 0.319 nan 8.250 nan 0.000 0.443 390 P HA 0.115 nan 4.420 nan 0.000 0.271 390 P C 0.317 177.548 177.300 -0.116 0.000 1.218 390 P CA 0.067 63.087 63.100 -0.133 0.000 0.780 390 P CB 0.502 32.133 31.700 -0.114 0.000 0.901 391 T N -1.953 112.511 114.554 -0.151 0.000 3.003 391 T HA 0.240 4.591 4.350 0.002 0.000 0.261 391 T C 0.294 174.943 174.700 -0.085 0.000 1.003 391 T CA -0.039 61.999 62.100 -0.102 0.000 0.917 391 T CB 0.265 69.075 68.868 -0.097 0.000 1.084 391 T HN 0.472 nan 8.240 nan 0.000 0.522 395 Q N -0.455 119.610 119.800 0.442 0.000 2.281 395 Q HA 0.543 4.884 4.340 0.002 0.000 0.263 395 Q C -1.176 175.002 176.000 0.296 0.000 0.989 395 Q CA -0.516 55.526 55.803 0.398 0.000 0.852 395 Q CB 1.962 31.014 28.738 0.522 0.000 1.337 395 Q HN 0.574 nan 8.270 nan 0.000 0.418 396 T N 4.865 119.573 114.554 0.255 0.000 2.869 396 T HA 0.267 4.618 4.350 0.002 0.000 0.295 396 T C 0.858 175.737 174.700 0.299 0.000 0.987 396 T CA -0.290 61.943 62.100 0.221 0.000 1.109 396 T CB 0.474 69.441 68.868 0.166 0.000 0.932 396 T HN 0.480 nan 8.240 nan 0.000 0.518 397 I N 2.295 123.061 120.570 0.328 0.000 3.194 397 I HA 0.198 4.370 4.170 0.002 0.000 0.271 397 I C 0.440 176.782 176.117 0.375 0.000 1.150 397 I CA 0.647 62.206 61.300 0.433 0.000 1.440 397 I CB -0.123 38.184 38.000 0.512 0.000 1.276 397 I HN 0.288 nan 8.210 nan 0.000 0.457 398 V N 3.111 123.205 119.914 0.301 0.000 2.577 398 V HA 0.387 4.509 4.120 0.002 0.000 0.303 398 V C 0.047 176.220 176.094 0.133 0.000 1.042 398 V CA -0.767 61.660 62.300 0.211 0.000 0.872 398 V CB 2.534 34.501 31.823 0.240 0.000 0.998 398 V HN 0.045 nan 8.190 nan 0.000 0.423 399 L N 2.866 124.124 121.223 0.059 0.000 2.483 399 L HA 0.180 4.521 4.340 0.002 0.000 0.276 399 L C 1.729 178.590 176.870 -0.016 0.000 1.213 399 L CA 0.263 55.112 54.840 0.014 0.000 0.843 399 L CB 0.154 42.198 42.059 -0.025 0.000 1.107 399 L HN 0.782 nan 8.230 nan 0.000 0.487 400 N N 0.226 118.908 118.700 -0.030 0.000 2.609 400 N HA -0.108 4.633 4.740 0.002 0.000 0.190 400 N C 0.857 176.275 175.510 -0.154 0.000 1.157 400 N CA 0.878 53.888 53.050 -0.067 0.000 0.918 400 N CB 0.272 38.731 38.487 -0.045 0.000 0.978 400 N HN 0.800 nan 8.380 nan 0.000 0.448 401 T N -3.386 111.070 114.554 -0.163 0.000 3.122 401 T HA 0.207 4.558 4.350 0.002 0.000 0.250 401 T C -0.180 174.317 174.700 -0.338 0.000 1.067 401 T CA -0.269 61.687 62.100 -0.240 0.000 0.966 401 T CB 0.394 69.168 68.868 -0.157 0.000 1.002 401 T HN -0.052 nan 8.240 nan 0.000 0.542 402 D N 0.269 120.489 120.400 -0.300 0.000 2.575 402 D HA 0.305 4.946 4.640 0.002 0.000 0.236 402 D C -0.942 175.222 176.300 -0.226 0.000 1.075 402 D CA -0.662 53.165 54.000 -0.288 0.000 0.860 402 D CB 1.508 42.259 40.800 -0.083 0.000 1.475 402 D HN 0.343 nan 8.370 nan 0.000 0.474 403 W N 1.345 122.679 121.300 0.056 0.000 2.238 403 W HA 0.230 4.891 4.660 0.002 0.000 0.321 403 W C 1.359 177.936 176.519 0.097 0.000 1.293 403 W CA -0.327 57.057 57.345 0.066 0.000 1.204 403 W CB 0.789 30.275 29.460 0.044 0.000 1.167 403 W HN 0.287 nan 8.180 nan 0.000 0.553 404 S N 1.841 117.786 115.700 0.408 0.000 3.831 404 S HA 0.981 5.453 4.470 0.002 0.000 0.222 404 S C 0.250 175.011 174.600 0.268 0.000 1.036 404 S CA -0.133 58.250 58.200 0.305 0.000 1.519 404 S CB 1.258 64.662 63.200 0.340 0.000 1.039 404 S HN 0.898 nan 8.310 nan 0.000 0.690 405 G N -0.757 108.206 108.800 0.271 0.000 2.455 405 G HA2 0.311 4.273 3.960 0.002 0.000 0.223 405 G HA3 0.311 4.273 3.960 0.002 0.000 0.223 405 G C -1.745 173.388 174.900 0.390 0.000 1.226 405 G CA -0.823 44.444 45.100 0.278 0.000 0.948 405 G HN 0.527 nan 8.290 nan 0.000 0.478 406 Y N 1.680 122.072 120.300 0.154 0.000 2.683 406 Y HA 0.466 5.017 4.550 0.002 0.000 0.340 406 Y C 1.324 177.276 175.900 0.087 0.000 1.245 406 Y CA -0.109 58.090 58.100 0.165 0.000 1.485 406 Y CB 0.847 39.441 38.460 0.224 0.000 1.328 406 Y HN 0.773 nan 8.280 nan 0.000 0.603 407 S N 0.286 116.039 115.700 0.088 0.000 2.588 407 S HA 0.974 5.445 4.470 0.002 0.000 0.275 407 S C -0.370 174.017 174.600 -0.356 0.000 1.130 407 S CA -0.397 57.639 58.200 -0.275 0.000 0.855 407 S CB 2.363 65.508 63.200 -0.092 0.000 1.116 407 S HN 1.022 nan 8.310 nan 0.000 0.472 408 G N 0.328 108.538 108.800 -0.983 0.000 2.576 408 G HA2 0.618 4.579 3.960 0.002 0.000 0.290 408 G HA3 0.618 4.579 3.960 0.002 0.000 0.290 408 G C -1.167 173.402 174.900 -0.552 0.000 1.442 408 G CA -0.384 44.419 45.100 -0.496 0.000 0.792 408 G HN 1.375 nan 8.290 nan 0.000 0.491 409 S N -0.874 114.734 115.700 -0.153 0.000 2.549 409 S HA 0.904 5.375 4.470 0.002 0.000 0.297 409 S C -0.664 174.094 174.600 0.263 0.000 1.115 409 S CA -0.670 57.479 58.200 -0.085 0.000 1.059 409 S CB 1.414 64.537 63.200 -0.128 0.000 1.046 409 S HN 1.760 nan 8.310 nan 0.000 0.506 410 F N -0.677 119.333 119.950 0.099 0.000 2.686 410 F HA 0.806 5.334 4.527 0.002 0.000 0.311 410 F C -0.768 175.084 175.800 0.087 0.000 1.128 410 F CA -1.256 56.806 58.000 0.104 0.000 0.946 410 F CB 0.939 40.001 39.000 0.103 0.000 1.336 410 F HN 0.612 nan 8.300 nan 0.000 0.457 411 M N -1.038 118.583 119.600 0.035 0.000 2.262 411 M HA 0.209 4.691 4.480 0.002 0.000 0.503 411 M C -0.631 175.713 176.300 0.074 0.000 2.129 411 M CA -0.332 54.894 55.300 -0.124 0.000 0.869 411 M CB 0.592 33.111 32.600 -0.135 0.000 3.765 411 M HN 0.781 nan 8.290 nan 0.000 0.742 412 W N 0.902 122.259 121.300 0.094 0.000 4.374 412 W HA -0.214 4.447 4.660 0.002 0.000 0.313 412 W C 0.297 176.872 176.519 0.093 0.000 1.129 412 W CA 0.620 58.020 57.345 0.092 0.000 0.761 412 W CB -2.209 27.274 29.460 0.040 0.000 2.171 412 W HN 0.679 nan 8.180 nan 0.000 1.566 413 A N 0.843 123.803 122.820 0.234 0.000 2.386 413 A HA 0.335 4.657 4.320 0.002 0.000 0.246 413 A C 0.904 178.564 177.584 0.128 0.000 1.089 413 A CA 0.130 52.270 52.037 0.172 0.000 0.790 413 A CB 0.441 19.529 19.000 0.147 0.000 1.042 413 A HN 0.091 nan 8.150 nan 0.000 0.497 414 E N -0.405 119.851 120.200 0.094 0.000 2.369 414 E HA 0.508 4.860 4.350 0.002 0.000 0.255 414 E C 0.678 177.299 176.600 0.035 0.000 1.172 414 E CA 0.963 57.400 56.400 0.061 0.000 0.932 414 E CB 0.623 30.352 29.700 0.048 0.000 1.040 414 E HN 1.547 nan 8.360 nan 0.000 0.454 415 G N 0.856 109.663 108.800 0.013 0.000 2.549 415 G HA2 -0.178 3.784 3.960 0.002 0.000 0.404 415 G HA3 -0.178 3.784 3.960 0.002 0.000 0.404 415 G C -0.173 174.701 174.900 -0.043 0.000 1.292 415 G CA -0.223 44.869 45.100 -0.013 0.000 0.935 415 G HN 0.414 nan 8.290 nan 0.000 0.512 416 E N -0.926 119.235 120.200 -0.065 0.000 2.498 416 E HA 0.381 4.733 4.350 0.002 0.000 0.203 416 E C 0.803 177.308 176.600 -0.159 0.000 1.013 416 E CA 0.782 57.124 56.400 -0.096 0.000 0.927 416 E CB 0.283 29.943 29.700 -0.067 0.000 1.012 416 E HN 1.112 nan 8.360 nan 0.000 0.482 417 c N -1.451 117.050 118.600 -0.166 0.000 3.173 417 c HA 0.597 5.168 4.570 0.002 0.000 0.310 417 c C -0.902 173.091 174.090 -0.161 0.000 1.306 417 c CA -1.492 54.712 56.329 -0.208 0.000 1.426 417 c CB 0.101 42.539 42.510 -0.119 0.000 1.800 417 c HN 0.003 nan 8.230 nan 0.000 0.470 418 Y N 0.952 121.222 120.300 -0.050 0.000 2.336 418 Y HA 0.519 5.070 4.550 0.002 0.000 0.335 418 Y C 1.020 176.844 175.900 -0.127 0.000 1.046 418 Y CA -0.201 57.858 58.100 -0.068 0.000 1.198 418 Y CB 0.498 38.940 38.460 -0.031 0.000 1.182 418 Y HN 0.741 nan 8.280 nan 0.000 0.502 419 R N 2.817 123.325 120.500 0.012 0.000 2.216 419 R HA 0.601 4.942 4.340 0.002 0.000 0.332 419 R C -0.337 175.803 176.300 -0.267 0.000 1.056 419 R CA -0.562 55.450 56.100 -0.147 0.000 0.901 419 R CB 0.276 30.511 30.300 -0.108 0.000 1.039 419 R HN 0.849 nan 8.270 nan 0.000 0.456 420 A N 4.235 126.791 122.820 -0.440 0.000 2.546 420 A HA 0.215 4.536 4.320 0.002 0.000 0.243 420 A C -0.329 176.989 177.584 -0.443 0.000 1.063 420 A CA -0.184 51.429 52.037 -0.708 0.000 0.757 420 A CB 0.023 18.215 19.000 -1.346 0.000 0.991 420 A HN 0.876 nan 8.150 nan 0.000 0.503 421 c N 1.014 119.320 118.600 -0.489 0.000 2.971 421 c HA 0.935 5.507 4.570 0.002 0.000 0.310 421 c C -0.484 173.317 174.090 -0.480 0.000 1.285 421 c CA -0.563 55.353 56.329 -0.689 0.000 1.593 421 c CB 1.033 42.556 42.510 -1.646 0.000 2.076 421 c HN 0.964 nan 8.230 nan 0.000 0.472 422 F N -0.323 119.303 119.950 -0.539 0.000 2.686 422 F HA 0.799 5.327 4.527 0.002 0.000 0.311 422 F C -1.146 174.612 175.800 -0.069 0.000 1.128 422 F CA -1.225 56.455 58.000 -0.533 0.000 0.946 422 F CB 0.857 39.117 39.000 -1.235 0.000 1.336 422 F HN 0.719 nan 8.300 nan 0.000 0.457 423 Y N -0.176 120.148 120.300 0.040 0.000 2.562 423 Y HA 0.891 5.442 4.550 0.002 0.000 0.343 423 Y C -1.779 174.126 175.900 0.009 0.000 1.025 423 Y CA -1.942 56.122 58.100 -0.061 0.000 1.082 423 Y CB 1.552 39.942 38.460 -0.117 0.000 1.264 423 Y HN 0.574 nan 8.280 nan 0.000 0.478 424 V N 1.882 121.799 119.914 0.006 0.000 2.588 424 V HA 0.271 4.393 4.120 0.002 0.000 0.304 424 V C -0.491 175.692 176.094 0.148 0.000 1.042 424 V CA -1.067 61.188 62.300 -0.075 0.000 0.877 424 V CB 1.511 33.180 31.823 -0.256 0.000 0.996 424 V HN 0.897 nan 8.190 nan 0.000 0.425 425 E N 4.549 124.887 120.200 0.231 0.000 2.257 425 E HA 0.325 4.677 4.350 0.002 0.000 0.278 425 E C -1.124 175.568 176.600 0.153 0.000 1.049 425 E CA -0.440 56.081 56.400 0.202 0.000 0.876 425 E CB 0.724 30.569 29.700 0.242 0.000 1.035 425 E HN 0.618 nan 8.360 nan 0.000 0.419 426 L N 7.128 128.433 121.223 0.137 0.000 2.287 426 L HA 0.378 4.719 4.340 0.002 0.000 0.280 426 L C -0.039 176.920 176.870 0.149 0.000 1.055 426 L CA -0.524 54.414 54.840 0.163 0.000 0.863 426 L CB 0.314 42.472 42.059 0.165 0.000 1.245 426 L HN 0.500 nan 8.230 nan 0.000 0.432 427 I N 3.872 124.525 120.570 0.137 0.000 2.441 427 I HA 0.275 4.447 4.170 0.002 0.000 0.287 427 I C 0.254 176.394 176.117 0.037 0.000 1.049 427 I CA -0.221 61.114 61.300 0.057 0.000 1.381 427 I CB 0.487 38.475 38.000 -0.019 0.000 1.409 427 I HN 0.515 nan 8.210 nan 0.000 0.523 428 R N 4.079 124.613 120.500 0.057 0.000 2.807 428 R HA 0.760 5.101 4.340 0.002 0.000 0.276 428 R C 0.189 176.446 176.300 -0.072 0.000 0.979 428 R CA -0.408 55.715 56.100 0.037 0.000 0.928 428 R CB 1.495 31.932 30.300 0.227 0.000 1.191 428 R HN 0.897 nan 8.270 nan 0.000 0.471 429 G N 1.708 110.264 108.800 -0.406 0.000 2.499 429 G HA2 -0.265 3.697 3.960 0.002 0.000 0.232 429 G HA3 -0.265 3.697 3.960 0.002 0.000 0.232 429 G C -0.762 173.842 174.900 -0.493 0.000 1.251 429 G CA -0.577 44.104 45.100 -0.698 0.000 0.917 429 G HN 0.517 nan 8.290 nan 0.000 0.580 430 R N 1.620 121.871 120.500 -0.415 0.000 2.641 430 R HA 0.355 4.697 4.340 0.002 0.000 0.269 430 R C -1.175 174.952 176.300 -0.287 0.000 1.074 430 R CA -0.700 55.196 56.100 -0.340 0.000 1.133 430 R CB 0.869 31.001 30.300 -0.280 0.000 1.029 430 R HN 0.441 nan 8.270 nan 0.000 0.488 431 P HA -0.004 nan 4.420 nan 0.000 0.245 431 P C 0.123 177.226 177.300 -0.328 0.000 1.203 431 P CA 0.723 63.658 63.100 -0.274 0.000 0.792 431 P CB 0.459 32.037 31.700 -0.202 0.000 0.997 432 K N 0.546 120.666 120.400 -0.466 0.000 2.228 432 K HA 0.032 4.353 4.320 0.002 0.000 0.202 432 K C 0.576 176.927 176.600 -0.414 0.000 1.051 432 K CA 0.779 56.734 56.287 -0.553 0.000 0.960 432 K CB 0.132 31.892 32.500 -1.233 0.000 0.743 432 K HN 0.378 nan 8.250 nan 0.000 0.458 433 E N 1.842 121.776 120.200 -0.443 0.000 2.683 433 E HA 0.013 4.365 4.350 0.002 0.000 0.224 433 E C -0.620 175.734 176.600 -0.410 0.000 1.046 433 E CA -0.207 55.990 56.400 -0.338 0.000 0.811 433 E CB 0.751 30.259 29.700 -0.319 0.000 1.296 433 E HN 0.129 nan 8.360 nan 0.000 0.421 434 D N 1.448 121.633 120.400 -0.358 0.000 2.328 434 D HA -0.051 4.591 4.640 0.002 0.000 0.221 434 D C 0.866 176.861 176.300 -0.508 0.000 1.072 434 D CA 0.065 53.801 54.000 -0.440 0.000 0.850 434 D CB 0.255 40.833 40.800 -0.370 0.000 0.922 434 D HN 0.117 nan 8.370 nan 0.000 0.516 435 K N 0.086 120.242 120.400 -0.406 0.000 2.366 435 K HA 0.044 4.366 4.320 0.002 0.000 0.198 435 K C 0.822 177.161 176.600 -0.434 0.000 1.044 435 K CA 0.508 56.581 56.287 -0.357 0.000 0.973 435 K CB 0.401 32.779 32.500 -0.203 0.000 0.767 435 K HN 0.243 nan 8.250 nan 0.000 0.475 436 V N -3.067 116.504 119.914 -0.571 0.000 2.834 436 V HA 0.247 4.368 4.120 0.002 0.000 0.313 436 V C 0.081 175.744 176.094 -0.719 0.000 1.060 436 V CA -0.971 60.932 62.300 -0.663 0.000 0.989 436 V CB 1.076 32.187 31.823 -1.186 0.000 1.041 436 V HN 0.192 nan 8.190 nan 0.000 0.459 437 W N 1.061 122.171 121.300 -0.317 0.000 3.290 437 W HA 0.327 4.988 4.660 0.002 0.000 0.287 437 W C 0.755 177.230 176.519 -0.073 0.000 1.288 437 W CA -0.535 56.722 57.345 -0.145 0.000 1.725 437 W CB 0.272 29.721 29.460 -0.019 0.000 1.103 437 W HN 0.789 nan 8.180 nan 0.000 0.670 438 W N -0.104 121.232 121.300 0.059 0.000 2.576 438 W HA 0.745 5.406 4.660 0.003 0.000 0.360 438 W C -0.764 175.700 176.519 -0.092 0.000 1.109 438 W CA -0.997 56.343 57.345 -0.007 0.000 1.237 438 W CB 0.213 29.657 29.460 -0.027 0.000 1.369 438 W HN -0.514 nan 8.180 nan 0.000 0.609 439 T N 1.677 116.434 114.554 0.338 0.000 2.841 439 T HA 0.415 4.766 4.350 0.002 0.000 0.285 439 T C -0.729 174.142 174.700 0.286 0.000 0.991 439 T CA -0.207 62.031 62.100 0.230 0.000 0.966 439 T CB 2.039 70.924 68.868 0.028 0.000 0.962 439 T HN 0.508 nan 8.240 nan 0.000 0.438 440 S N 2.068 117.951 115.700 0.306 0.000 2.973 440 S HA 0.791 5.262 4.470 0.002 0.000 0.317 440 S C -1.746 172.895 174.600 0.068 0.000 1.196 440 S CA -0.751 57.496 58.200 0.078 0.000 0.894 440 S CB 1.223 64.332 63.200 -0.152 0.000 1.292 440 S HN 0.936 nan 8.310 nan 0.000 0.614 441 N N -0.305 118.406 118.700 0.018 0.000 3.046 441 N HA 0.395 5.137 4.740 0.002 0.000 0.243 441 N C -1.345 174.192 175.510 0.046 0.000 1.452 441 N CA -0.356 52.723 53.050 0.050 0.000 0.882 441 N CB 1.231 39.745 38.487 0.044 0.000 1.425 441 N HN 0.686 nan 8.380 nan 0.000 0.517 442 S N -0.290 115.459 115.700 0.082 0.000 2.806 442 S HA 0.802 5.273 4.470 0.002 0.000 0.315 442 S C -0.475 174.174 174.600 0.081 0.000 1.127 442 S CA -0.760 57.497 58.200 0.095 0.000 0.918 442 S CB 1.179 64.449 63.200 0.118 0.000 1.240 442 S HN 0.549 nan 8.310 nan 0.000 0.552 443 I N 0.677 121.285 120.570 0.064 0.000 2.545 443 I HA 0.651 4.822 4.170 0.002 0.000 0.292 443 I C -1.147 174.964 176.117 -0.011 0.000 1.040 443 I CA -1.066 60.195 61.300 -0.065 0.000 1.068 443 I CB 2.075 39.785 38.000 -0.484 0.000 1.251 443 I HN 0.507 nan 8.210 nan 0.000 0.424 444 V N 5.214 125.117 119.914 -0.018 0.000 2.735 444 V HA 0.784 4.906 4.120 0.002 0.000 0.310 444 V C -0.608 175.426 176.094 -0.100 0.000 1.061 444 V CA -0.035 62.240 62.300 -0.042 0.000 0.913 444 V CB 2.275 34.092 31.823 -0.010 0.000 1.005 444 V HN 0.902 nan 8.190 nan 0.000 0.428 445 S N 7.227 122.857 115.700 -0.117 0.000 2.595 445 S HA 0.855 5.326 4.470 0.002 0.000 0.281 445 S C -1.043 173.388 174.600 -0.281 0.000 1.117 445 S CA -0.993 57.105 58.200 -0.170 0.000 0.873 445 S CB 2.119 65.444 63.200 0.208 0.000 1.108 445 S HN 0.694 nan 8.310 nan 0.000 0.477 446 M N 0.868 120.088 119.600 -0.633 0.000 2.593 446 M HA 0.589 5.071 4.480 0.002 0.000 0.290 446 M C -1.220 174.757 176.300 -0.538 0.000 1.244 446 M CA -0.385 54.575 55.300 -0.568 0.000 0.857 446 M CB 1.588 33.806 32.600 -0.636 0.000 1.738 446 M HN 0.805 nan 8.290 nan 0.000 0.461 447 c N 0.400 118.679 118.600 -0.535 0.000 2.848 447 c HA 0.733 5.305 4.570 0.002 0.000 0.317 447 c C 0.560 174.421 174.090 -0.382 0.000 1.260 447 c CA -0.689 55.378 56.329 -0.436 0.000 1.656 447 c CB 2.173 44.381 42.510 -0.504 0.000 2.174 447 c HN 0.993 nan 8.230 nan 0.000 0.479 448 S N 0.965 116.385 115.700 -0.466 0.000 2.580 448 S HA 0.504 4.976 4.470 0.002 0.000 0.274 448 S C -0.306 174.057 174.600 -0.395 0.000 1.329 448 S CA -0.222 57.462 58.200 -0.859 0.000 1.036 448 S CB 1.114 63.623 63.200 -1.152 0.000 0.919 448 S HN 0.872 nan 8.310 nan 0.000 0.515 449 S N 0.395 115.853 115.700 -0.402 0.000 2.537 449 S HA 0.503 4.975 4.470 0.002 0.000 0.301 449 S C 1.136 175.532 174.600 -0.339 0.000 1.092 449 S CA -0.173 57.900 58.200 -0.213 0.000 1.048 449 S CB 1.185 64.334 63.200 -0.084 0.000 1.053 449 S HN 0.978 nan 8.310 nan 0.000 0.501 450 T N 0.393 114.802 114.554 -0.242 0.000 3.113 450 T HA 0.182 4.534 4.350 0.002 0.000 0.256 450 T C 0.372 174.920 174.700 -0.253 0.000 1.131 450 T CA 0.169 62.119 62.100 -0.249 0.000 1.074 450 T CB -0.181 68.598 68.868 -0.148 0.000 0.944 450 T HN 0.528 nan 8.240 nan 0.000 0.516 451 E N 1.053 121.140 120.200 -0.189 0.000 2.342 451 E HA 0.308 4.660 4.350 0.002 0.000 0.257 451 E C -0.920 175.547 176.600 -0.223 0.000 1.150 451 E CA -0.735 55.608 56.400 -0.096 0.000 0.926 451 E CB 0.397 30.095 29.700 -0.004 0.000 1.074 451 E HN 0.386 nan 8.360 nan 0.000 0.449 452 F N 1.184 121.147 119.950 0.021 0.000 2.395 452 F HA 0.240 4.769 4.527 0.003 0.000 0.347 452 F C 0.289 176.128 175.800 0.064 0.000 1.157 452 F CA -0.333 57.697 58.000 0.049 0.000 1.272 452 F CB -0.090 38.947 39.000 0.061 0.000 1.607 452 F HN -0.014 nan 8.300 nan 0.000 0.571 453 L N 1.563 122.877 121.223 0.153 0.000 2.417 453 L HA 0.398 4.739 4.340 0.002 0.000 0.268 453 L C 1.258 178.239 176.870 0.185 0.000 1.158 453 L CA -0.627 54.304 54.840 0.153 0.000 0.819 453 L CB 0.408 42.550 42.059 0.138 0.000 1.112 453 L HN 0.550 nan 8.230 nan 0.000 0.458 454 G N 1.777 110.669 108.800 0.154 0.000 2.484 454 G HA2 0.178 4.139 3.960 0.002 0.000 0.235 454 G HA3 0.178 4.139 3.960 0.002 0.000 0.235 454 G C -0.354 174.665 174.900 0.198 0.000 1.282 454 G CA -0.418 44.769 45.100 0.146 0.000 0.857 454 G HN 0.737 nan 8.290 nan 0.000 0.571 455 Q N 0.117 120.045 119.800 0.213 0.000 2.245 455 Q HA 0.548 4.889 4.340 0.002 0.000 0.256 455 Q C -1.214 174.968 176.000 0.304 0.000 0.942 455 Q CA -1.042 54.937 55.803 0.294 0.000 0.896 455 Q CB 2.145 31.061 28.738 0.296 0.000 1.272 455 Q HN 0.524 nan 8.270 nan 0.000 0.442 456 W N 2.315 123.688 121.300 0.121 0.000 2.894 456 W HA 0.363 5.025 4.660 0.002 0.000 0.345 456 W C -1.134 175.292 176.519 -0.155 0.000 1.152 456 W CA -1.021 56.252 57.345 -0.120 0.000 1.089 456 W CB 1.681 30.895 29.460 -0.410 0.000 1.454 456 W HN 0.882 nan 8.180 nan 0.000 0.589 457 D N 0.089 120.328 120.400 -0.269 0.000 2.228 457 D HA 0.301 4.943 4.640 0.002 0.000 0.247 457 D C -1.356 174.531 176.300 -0.688 0.000 0.995 457 D CA -0.438 53.409 54.000 -0.254 0.000 0.903 457 D CB 1.542 42.271 40.800 -0.119 0.000 1.205 457 D HN 0.350 nan 8.370 nan 0.000 0.459 458 W N 1.387 122.638 121.300 -0.082 0.000 2.423 458 W HA 0.295 4.956 4.660 0.003 0.000 0.286 458 W C -2.315 174.175 176.519 -0.048 0.000 1.001 458 W CA -1.529 55.756 57.345 -0.101 0.000 1.643 458 W CB 1.350 30.813 29.460 0.005 0.000 1.593 458 W HN 0.154 nan 8.180 nan 0.000 0.403 459 P HA 0.060 nan 4.420 nan 0.000 0.276 459 P C 0.677 178.045 177.300 0.114 0.000 1.252 459 P CA -0.026 63.114 63.100 0.068 0.000 0.802 459 P CB 1.614 33.305 31.700 -0.015 0.000 1.035 460 D N 1.011 121.491 120.400 0.135 0.000 2.116 460 D HA -0.161 4.481 4.640 0.002 0.000 0.193 460 D C 1.444 177.824 176.300 0.133 0.000 0.998 460 D CA 2.860 56.949 54.000 0.149 0.000 0.836 460 D CB -0.633 40.270 40.800 0.173 0.000 0.951 460 D HN 0.675 nan 8.370 nan 0.000 0.449 461 G N -1.020 107.845 108.800 0.108 0.000 2.195 461 G HA2 -0.172 3.790 3.960 0.002 0.000 0.246 461 G HA3 -0.172 3.790 3.960 0.002 0.000 0.246 461 G C 0.401 175.377 174.900 0.127 0.000 0.984 461 G CA 0.492 45.646 45.100 0.091 0.000 0.633 461 G HN 0.791 nan 8.290 nan 0.000 0.525 462 A N 0.246 123.171 122.820 0.176 0.000 2.322 462 A HA 0.667 4.988 4.320 0.002 0.000 0.269 462 A C 0.427 178.124 177.584 0.188 0.000 1.094 462 A CA -0.015 52.170 52.037 0.247 0.000 0.807 462 A CB 0.484 19.705 19.000 0.368 0.000 1.047 462 A HN 0.283 nan 8.150 nan 0.000 0.487 463 K N 2.625 123.114 120.400 0.148 0.000 2.264 463 K HA 0.249 4.570 4.320 0.002 0.000 0.277 463 K C 0.450 177.133 176.600 0.139 0.000 1.067 463 K CA -0.615 55.630 56.287 -0.069 0.000 0.900 463 K CB 0.977 33.064 32.500 -0.688 0.000 1.124 463 K HN 0.605 nan 8.250 nan 0.000 0.469 464 I N 3.036 123.701 120.570 0.159 0.000 2.264 464 I HA -0.291 3.880 4.170 0.002 0.000 0.248 464 I C 2.194 178.458 176.117 0.245 0.000 1.111 464 I CA 1.551 62.990 61.300 0.232 0.000 1.382 464 I CB -0.527 37.491 38.000 0.030 0.000 1.060 464 I HN 0.675 nan 8.210 nan 0.000 0.418 465 E N 0.650 120.893 120.200 0.072 0.000 2.187 465 E HA -0.275 4.076 4.350 0.002 0.000 0.199 465 E C 2.066 178.787 176.600 0.202 0.000 1.004 465 E CA 1.546 57.986 56.400 0.068 0.000 0.813 465 E CB -1.118 28.562 29.700 -0.033 0.000 0.736 465 E HN 0.434 nan 8.360 nan 0.000 0.468 466 Y N -0.083 120.300 120.300 0.139 0.000 2.333 466 Y HA -0.045 4.507 4.550 0.002 0.000 0.290 466 Y C 1.938 177.820 175.900 -0.029 0.000 1.144 466 Y CA 0.204 58.311 58.100 0.012 0.000 1.228 466 Y CB -0.755 37.652 38.460 -0.087 0.000 0.985 466 Y HN -0.000 nan 8.280 nan 0.000 0.542 467 F N -0.817 119.304 119.950 0.285 0.000 2.797 467 F HA 0.104 4.633 4.527 0.002 0.000 0.302 467 F C 0.949 176.872 175.800 0.204 0.000 1.130 467 F CA -0.018 58.148 58.000 0.275 0.000 1.387 467 F CB -0.188 39.066 39.000 0.423 0.000 1.107 467 F HN -0.183 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.398 121.223 0.292 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.954 54.840 0.190 0.000 0.813 468 L CB 0.000 42.135 42.059 0.126 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502