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 1nnb_1_A DATA FIRST_RESID 84 DATA SEQUENCE DFNNLTKGLc TINSWHIYGK DNAVRIGEDS DVLVTREPYV ScDPDEcRFY DATA SEQUENCE ALSQGTTIRG KHSNGTIHDR SQYRALISWP LSSPPTVYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVGKcNDPYP GNNNNGVKGF SYLDGVNTWL GRTISIASRS GYEMLKVPNA DATA SEQUENCE LTDDKSKPTQ GQTIVLNTDW SGYSGSFMDY 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.395 176.300 0.159 0.000 2.045 84 D CA 0.000 54.008 54.000 0.014 0.000 0.868 84 D CB 0.000 40.830 40.800 0.050 0.000 0.688 85 F N -0.966 119.059 119.950 0.125 0.000 2.607 85 F HA -0.065 nan 4.527 nan 0.000 0.374 85 F C 0.346 176.227 175.800 0.135 0.000 1.104 85 F CA 0.357 58.439 58.000 0.136 0.000 1.296 85 F CB 0.387 39.433 39.000 0.076 0.000 1.085 85 F HN 0.161 8.569 8.300 0.181 0.000 0.584 86 N N 1.879 120.824 118.700 0.408 0.000 2.525 86 N HA -0.094 nan 4.740 nan 0.000 0.271 86 N C -2.225 173.304 175.510 0.031 0.000 1.194 86 N CA -0.024 53.170 53.050 0.240 0.000 0.964 86 N CB 1.450 40.108 38.487 0.285 0.000 1.126 86 N HN 0.342 8.926 8.380 0.523 0.111 0.452 87 N N 1.378 120.077 118.700 -0.002 0.000 2.371 87 N HA 0.195 nan 4.740 nan 0.000 0.291 87 N C -0.768 174.841 175.510 0.165 0.000 1.053 87 N CA -0.532 52.477 53.050 -0.068 0.000 0.870 87 N CB 3.081 41.513 38.487 -0.092 0.000 1.503 87 N HN 0.077 8.474 8.380 0.029 0.000 0.485 88 L N 3.767 125.232 121.223 0.403 0.000 2.451 88 L HA 0.082 nan 4.340 nan 0.000 0.272 88 L C 0.151 177.236 176.870 0.358 0.000 1.258 88 L CA 0.451 55.542 54.840 0.418 0.000 1.132 88 L CB -2.325 39.932 42.059 0.330 0.000 1.361 88 L HN 0.129 8.774 8.230 0.693 0.000 0.438 89 T N -1.892 112.827 114.554 0.276 0.000 2.990 89 T HA 0.085 nan 4.350 nan 0.000 0.250 89 T C 0.554 175.239 174.700 -0.025 0.000 1.041 89 T CA -0.144 62.029 62.100 0.122 0.000 1.010 89 T CB 0.430 69.353 68.868 0.092 0.000 1.003 89 T HN 0.035 8.456 8.240 0.330 0.017 0.499 90 K N 1.160 121.413 120.400 -0.244 0.000 2.209 90 K HA 0.274 nan 4.320 nan 0.000 0.238 90 K C -0.738 175.620 176.600 -0.403 0.000 1.028 90 K CA -0.994 54.982 56.287 -0.518 0.000 0.935 90 K CB 1.633 33.530 32.500 -1.004 0.000 1.162 90 K HN -0.717 7.413 8.250 -0.200 0.000 0.485 91 G N -3.923 104.699 108.800 -0.297 0.000 2.735 91 G HA2 0.589 nan 3.960 nan 0.000 0.301 91 G HA3 0.589 nan 3.960 nan 0.000 0.301 91 G C -2.058 172.806 174.900 -0.060 0.000 1.279 91 G CA -2.226 42.828 45.100 -0.077 0.000 1.019 91 G HN 0.087 8.165 8.290 -0.354 0.000 0.497 92 L N -0.817 120.447 121.223 0.068 0.000 2.426 92 L HA 0.009 nan 4.340 nan 0.000 0.271 92 L C 0.526 177.371 176.870 -0.041 0.000 1.169 92 L CA 0.465 55.329 54.840 0.040 0.000 0.836 92 L CB 0.542 42.644 42.059 0.072 0.000 1.112 92 L HN 0.125 8.426 8.230 0.117 0.000 0.465 93 c N 3.956 122.499 118.600 -0.095 0.000 2.705 93 c HA -0.024 nan 4.570 nan 0.000 0.365 93 c C 0.621 174.628 174.090 -0.138 0.000 1.353 93 c CA 0.113 56.367 56.329 -0.125 0.000 2.339 93 c CB 0.342 42.755 42.510 -0.162 0.000 2.576 93 c HN 0.408 8.474 8.230 -0.097 0.106 0.716 94 T N 2.275 116.750 114.554 -0.133 0.000 2.752 94 T HA -0.041 nan 4.350 nan 0.000 0.295 94 T C -0.416 174.128 174.700 -0.260 0.000 0.923 94 T CA 1.155 63.175 62.100 -0.134 0.000 1.112 94 T CB -0.133 68.678 68.868 -0.095 0.000 0.884 94 T HN 0.225 8.398 8.240 -0.112 0.000 0.525 95 I N 8.869 129.259 120.570 -0.299 0.000 2.281 95 I HA -0.134 nan 4.170 nan 0.000 0.293 95 I C -0.792 175.079 176.117 -0.410 0.000 1.085 95 I CA 0.118 61.042 61.300 -0.627 0.000 1.257 95 I CB -0.595 36.802 38.000 -1.005 0.000 1.430 95 I HN -0.138 8.245 8.210 -0.141 -0.258 0.489 96 N N 8.025 126.408 118.700 -0.528 0.000 2.254 96 N HA 0.202 nan 4.740 nan 0.000 0.190 96 N C -0.764 174.414 175.510 -0.553 0.000 1.107 96 N CA 0.169 52.869 53.050 -0.585 0.000 0.869 96 N CB 1.797 39.597 38.487 -1.145 0.000 0.983 96 N HN 0.802 8.714 8.380 -0.598 0.109 0.487 97 S N -3.037 112.265 115.700 -0.663 0.000 2.671 97 S HA 0.198 nan 4.470 nan 0.000 0.270 97 S C -2.866 171.185 174.600 -0.914 0.000 1.166 97 S CA -0.168 57.700 58.200 -0.553 0.000 0.868 97 S CB 0.971 64.091 63.200 -0.134 0.000 1.190 97 S HN -0.125 7.709 8.310 -0.794 0.000 0.494 98 W N -1.334 119.887 121.300 -0.132 0.000 2.819 98 W HA 0.478 nan 4.660 nan 0.000 0.337 98 W C -0.746 175.767 176.519 -0.010 0.000 1.077 98 W CA -0.648 56.617 57.345 -0.134 0.000 1.226 98 W CB 3.123 32.563 29.460 -0.034 0.000 1.419 98 W HN -0.395 7.981 8.180 0.079 -0.149 0.502 99 H N -1.405 117.743 119.070 0.129 0.000 2.621 99 H HA 0.357 nan 4.556 nan 0.000 0.360 99 H C -1.504 173.851 175.328 0.045 0.000 1.163 99 H CA -2.001 54.110 56.048 0.104 0.000 1.194 99 H CB 3.427 33.219 29.762 0.049 0.000 1.649 99 H HN 0.962 9.099 8.280 -0.238 0.000 0.532 100 I N 1.703 122.363 120.570 0.150 0.000 2.587 100 I HA -0.244 nan 4.170 nan 0.000 0.284 100 I C -1.283 174.893 176.117 0.099 0.000 1.134 100 I CA 0.248 61.455 61.300 -0.155 0.000 1.410 100 I CB 0.099 37.822 38.000 -0.463 0.000 1.392 100 I HN 0.317 8.687 8.210 0.266 0.000 0.545 101 Y N 9.173 129.399 120.300 -0.123 0.000 2.351 101 Y HA 0.206 nan 4.550 nan 0.000 0.291 101 Y C -1.125 174.782 175.900 0.012 0.000 1.153 101 Y CA 0.565 58.672 58.100 0.011 0.000 1.193 101 Y CB 2.704 41.153 38.460 -0.018 0.000 1.187 101 Y HN 0.763 8.905 8.280 -0.063 0.101 0.524 102 G N -5.524 103.212 108.800 -0.106 0.000 2.733 102 G HA2 0.345 nan 3.960 nan 0.000 0.288 102 G HA3 0.345 nan 3.960 nan 0.000 0.288 102 G C -2.898 172.022 174.900 0.032 0.000 1.373 102 G CA -0.898 44.147 45.100 -0.092 0.000 0.895 102 G HN -0.651 7.596 8.290 0.131 0.122 0.479 103 K N -1.037 119.447 120.400 0.140 0.000 2.609 103 K HA 0.118 nan 4.320 nan 0.000 0.261 103 K C -2.000 174.735 176.600 0.226 0.000 0.945 103 K CA 0.305 56.688 56.287 0.159 0.000 0.898 103 K CB 2.511 35.053 32.500 0.071 0.000 1.349 103 K HN -0.468 7.856 8.250 0.124 0.000 0.420 104 D N 3.186 123.754 120.400 0.281 0.000 2.454 104 D HA 0.134 nan 4.640 nan 0.000 0.214 104 D C 0.374 176.779 176.300 0.175 0.000 1.088 104 D CA -0.441 53.727 54.000 0.279 0.000 0.855 104 D CB 0.693 41.772 40.800 0.465 0.000 1.025 104 D HN 0.205 8.720 8.370 0.242 0.000 0.502 105 N N -1.403 117.391 118.700 0.157 0.000 2.710 105 N HA -0.400 nan 4.740 nan 0.000 0.249 105 N C 0.033 175.604 175.510 0.101 0.000 1.059 105 N CA 1.136 54.263 53.050 0.129 0.000 0.720 105 N CB -1.203 37.357 38.487 0.121 0.000 0.983 105 N HN -0.195 8.286 8.380 0.168 0.000 0.544 106 A N -1.163 121.708 122.820 0.085 0.000 1.933 106 A HA -0.252 nan 4.320 nan 0.000 0.218 106 A C 1.595 179.190 177.584 0.018 0.000 1.175 106 A CA 3.222 55.272 52.037 0.022 0.000 0.628 106 A CB 0.046 19.029 19.000 -0.028 0.000 0.814 106 A HN -0.341 8.082 8.150 0.107 -0.208 0.444 107 V N -2.990 116.957 119.914 0.055 0.000 2.535 107 V HA -0.387 nan 4.120 nan 0.000 0.246 107 V C 2.038 178.272 176.094 0.234 0.000 1.045 107 V CA 3.456 65.804 62.300 0.080 0.000 1.058 107 V CB -0.990 30.876 31.823 0.072 0.000 0.689 107 V HN -0.030 8.204 8.190 0.074 0.000 0.461 108 R N -0.356 120.265 120.500 0.201 0.000 2.097 108 R HA -0.360 nan 4.340 nan 0.000 0.236 108 R C 2.643 179.029 176.300 0.143 0.000 1.135 108 R CA 3.324 59.544 56.100 0.200 0.000 0.934 108 R CB -0.342 30.049 30.300 0.152 0.000 0.846 108 R HN -0.415 7.955 8.270 0.166 0.000 0.431 109 I N -2.282 118.345 120.570 0.096 0.000 2.493 109 I HA -0.299 nan 4.170 nan 0.000 0.254 109 I C 1.825 177.966 176.117 0.039 0.000 1.160 109 I CA 2.981 64.312 61.300 0.052 0.000 1.445 109 I CB -0.485 37.535 38.000 0.034 0.000 1.086 109 I HN 0.211 8.478 8.210 0.095 0.000 0.433 110 G N -1.163 107.674 108.800 0.062 0.000 2.598 110 G HA2 -0.280 nan 3.960 nan 0.000 0.215 110 G HA3 -0.280 nan 3.960 nan 0.000 0.215 110 G C 0.056 175.024 174.900 0.112 0.000 1.131 110 G CA 1.200 46.320 45.100 0.034 0.000 0.785 110 G HN -0.043 8.041 8.290 0.097 0.264 0.539 111 E N -0.512 119.777 120.200 0.148 0.000 2.268 111 E HA -0.171 nan 4.350 nan 0.000 0.195 111 E C -0.353 176.189 176.600 -0.097 0.000 0.995 111 E CA 2.255 58.626 56.400 -0.048 0.000 0.836 111 E CB 0.736 30.289 29.700 -0.245 0.000 0.763 111 E HN -0.667 7.619 8.360 0.153 0.166 0.491 112 D N -4.449 115.923 120.400 -0.047 0.000 2.712 112 D HA 0.194 nan 4.640 nan 0.000 0.300 112 D C -1.589 174.698 176.300 -0.023 0.000 1.521 112 D CA 0.119 54.089 54.000 -0.050 0.000 0.790 112 D CB 0.962 41.722 40.800 -0.067 0.000 1.155 112 D HN -0.528 7.783 8.370 -0.014 0.050 0.456 113 S N -1.047 114.644 115.700 -0.014 0.000 2.685 113 S HA 0.212 nan 4.470 nan 0.000 0.282 113 S C -1.482 173.107 174.600 -0.019 0.000 1.159 113 S CA -0.930 57.268 58.200 -0.003 0.000 0.833 113 S CB 2.173 65.370 63.200 -0.004 0.000 1.151 113 S HN -0.727 7.574 8.310 -0.015 0.000 0.485 114 D N 3.263 123.659 120.400 -0.006 0.000 2.563 114 D HA 0.114 nan 4.640 nan 0.000 0.222 114 D C -1.362 174.826 176.300 -0.186 0.000 1.145 114 D CA -0.273 53.675 54.000 -0.088 0.000 1.001 114 D CB -1.051 39.696 40.800 -0.087 0.000 1.049 114 D HN 0.182 8.587 8.370 0.058 0.000 0.515 115 V N 1.399 121.208 119.914 -0.175 0.000 2.716 115 V HA 0.652 nan 4.120 nan 0.000 0.304 115 V C -1.035 174.902 176.094 -0.262 0.000 1.053 115 V CA -1.094 61.067 62.300 -0.232 0.000 0.984 115 V CB 2.072 33.778 31.823 -0.196 0.000 1.021 115 V HN -0.437 7.637 8.190 -0.137 0.033 0.467 116 L N 3.031 124.065 121.223 -0.314 0.000 2.312 116 L HA 0.426 nan 4.340 nan 0.000 0.281 116 L C -0.547 176.164 176.870 -0.264 0.000 1.070 116 L CA -0.721 53.950 54.840 -0.281 0.000 0.805 116 L CB 1.162 43.042 42.059 -0.297 0.000 1.174 116 L HN 0.469 8.386 8.230 -0.372 0.090 0.434 117 V N 4.858 124.639 119.914 -0.222 0.000 2.485 117 V HA 0.004 nan 4.120 nan 0.000 0.287 117 V C -0.511 175.505 176.094 -0.129 0.000 1.022 117 V CA 1.536 63.719 62.300 -0.195 0.000 1.067 117 V CB -1.207 30.520 31.823 -0.159 0.000 0.967 117 V HN 0.525 8.594 8.190 -0.201 0.000 0.479 118 T N 5.624 120.112 114.554 -0.111 0.000 2.888 118 T HA 0.829 nan 4.350 nan 0.000 0.288 118 T C -1.370 173.322 174.700 -0.013 0.000 1.063 118 T CA -1.628 60.438 62.100 -0.056 0.000 1.010 118 T CB 3.298 72.124 68.868 -0.070 0.000 1.214 118 T HN 0.104 8.270 8.240 -0.124 0.000 0.533 119 R N -1.995 118.517 120.500 0.021 0.000 2.826 119 R HA 0.248 nan 4.340 nan 0.000 0.269 119 R C -1.233 175.099 176.300 0.054 0.000 1.031 119 R CA -0.486 55.621 56.100 0.012 0.000 0.900 119 R CB 4.269 34.547 30.300 -0.036 0.000 1.318 119 R HN 0.023 8.319 8.270 0.043 0.000 0.447 120 E N -2.676 117.536 120.200 0.021 0.000 2.222 120 E HA -0.285 nan 4.350 nan 0.000 0.189 120 E C -2.134 174.598 176.600 0.220 0.000 1.415 120 E CA 0.681 57.174 56.400 0.155 0.000 0.689 120 E CB -2.025 27.797 29.700 0.203 0.000 1.107 120 E HN -0.113 8.453 8.360 -0.085 -0.257 0.350 121 P HA 0.341 nan 4.420 nan 0.000 0.275 121 P C -1.855 175.302 177.300 -0.239 0.000 1.266 121 P CA -0.376 62.696 63.100 -0.048 0.000 0.793 121 P CB 0.813 32.427 31.700 -0.144 0.000 1.074 122 Y N -7.673 112.181 120.300 -0.742 0.000 2.818 122 Y HA 0.236 nan 4.550 nan 0.000 0.341 122 Y C -2.525 172.926 175.900 -0.749 0.000 1.283 122 Y CA -1.582 55.810 58.100 -1.180 0.000 1.075 122 Y CB 1.255 39.362 38.460 -0.588 0.000 1.370 122 Y HN 0.478 8.397 8.280 -0.603 0.000 0.448 123 V N -1.567 118.028 119.914 -0.532 0.000 2.735 123 V HA 0.640 nan 4.120 nan 0.000 0.310 123 V C -1.548 174.351 176.094 -0.325 0.000 1.061 123 V CA -1.333 60.646 62.300 -0.535 0.000 0.913 123 V CB 2.223 33.385 31.823 -1.102 0.000 1.005 123 V HN 0.224 8.216 8.190 -0.329 0.000 0.428 124 S N 1.764 117.416 115.700 -0.079 0.000 2.533 124 S HA 0.511 nan 4.470 nan 0.000 0.271 124 S C -2.046 172.678 174.600 0.207 0.000 1.143 124 S CA -0.738 57.514 58.200 0.087 0.000 0.891 124 S CB 3.088 66.200 63.200 -0.147 0.000 1.105 124 S HN 0.195 8.531 8.310 0.044 0.000 0.468 125 c N 5.561 124.352 118.600 0.320 0.000 2.329 125 c HA 0.687 nan 4.570 nan 0.000 0.329 125 c C -0.629 173.529 174.090 0.115 0.000 1.275 125 c CA -0.654 55.851 56.329 0.293 0.000 1.726 125 c CB 1.381 44.149 42.510 0.429 0.000 2.291 125 c HN 0.437 9.048 8.230 0.418 -0.130 0.514 126 D N 6.099 126.432 120.400 -0.112 0.000 2.348 126 D HA 0.214 nan 4.640 nan 0.000 0.249 126 D C -1.187 174.663 176.300 -0.749 0.000 1.110 126 D CA -2.012 51.651 54.000 -0.561 0.000 0.967 126 D CB 0.239 40.843 40.800 -0.326 0.000 1.139 126 D HN 0.330 8.687 8.370 -0.021 0.000 0.466 127 P HA -0.140 nan 4.420 nan 0.000 0.219 127 P C -1.257 175.861 177.300 -0.302 0.000 1.144 127 P CA 2.170 64.707 63.100 -0.938 0.000 0.806 127 P CB 0.126 31.315 31.700 -0.852 0.000 0.771 128 D N -7.126 113.126 120.400 -0.247 0.000 2.403 128 D HA -0.044 nan 4.640 nan 0.000 0.280 128 D C -0.642 175.618 176.300 -0.067 0.000 1.091 128 D CA 0.340 54.272 54.000 -0.113 0.000 0.884 128 D CB 0.916 41.646 40.800 -0.115 0.000 1.427 128 D HN 0.280 8.385 8.370 -0.318 0.074 0.504 129 E N -1.364 118.788 120.200 -0.080 0.000 2.393 129 E HA 0.216 nan 4.350 nan 0.000 0.273 129 E C -2.165 174.434 176.600 -0.002 0.000 0.918 129 E CA -1.123 55.255 56.400 -0.037 0.000 0.773 129 E CB 3.335 32.998 29.700 -0.061 0.000 1.275 129 E HN -0.541 7.743 8.360 -0.127 0.000 0.451 130 c N 0.821 119.447 118.600 0.042 0.000 2.358 130 c HA 0.777 nan 4.570 nan 0.000 0.342 130 c C -0.262 173.802 174.090 -0.043 0.000 1.234 130 c CA -1.076 55.305 56.329 0.086 0.000 1.969 130 c CB -0.075 42.582 42.510 0.246 0.000 2.346 130 c HN 0.653 8.913 8.230 0.050 0.000 0.525 131 R N -0.998 119.469 120.500 -0.056 0.000 2.905 131 R HA 0.814 nan 4.340 nan 0.000 0.260 131 R C -1.144 174.990 176.300 -0.276 0.000 1.086 131 R CA -2.415 53.509 56.100 -0.293 0.000 0.978 131 R CB 2.741 32.790 30.300 -0.419 0.000 1.215 131 R HN 0.486 8.798 8.270 0.069 0.000 0.480 132 F N -1.451 117.919 119.950 -0.967 0.000 2.399 132 F HA 0.674 nan 4.527 nan 0.000 0.328 132 F C -0.774 174.024 175.800 -1.670 0.000 1.084 132 F CA -2.801 54.427 58.000 -1.287 0.000 1.053 132 F CB 1.784 39.711 39.000 -1.788 0.000 1.209 132 F HN 0.131 7.869 8.300 -0.936 0.000 0.502 133 Y N -1.047 118.559 120.300 -1.158 0.000 2.504 133 Y HA 0.453 nan 4.550 nan 0.000 0.344 133 Y C -2.166 173.407 175.900 -0.545 0.000 1.023 133 Y CA -0.799 56.745 58.100 -0.926 0.000 1.020 133 Y CB 4.600 42.227 38.460 -1.388 0.000 1.282 133 Y HN 0.248 7.998 8.280 -0.884 0.000 0.454 134 A N -0.209 122.663 122.820 0.088 0.000 2.601 134 A HA 0.749 nan 4.320 nan 0.000 0.291 134 A C -2.750 174.943 177.584 0.182 0.000 1.075 134 A CA -0.511 51.643 52.037 0.195 0.000 0.671 134 A CB 3.848 23.040 19.000 0.320 0.000 1.277 134 A HN 0.742 8.972 8.150 0.133 0.000 0.417 135 L N -0.833 120.484 121.223 0.156 0.000 2.283 135 L HA 0.319 nan 4.340 nan 0.000 0.287 135 L C 0.034 176.946 176.870 0.069 0.000 1.073 135 L CA -0.937 53.975 54.840 0.120 0.000 0.822 135 L CB 0.094 42.239 42.059 0.144 0.000 1.186 135 L HN -0.033 8.295 8.230 0.164 0.000 0.436 136 S N 4.213 119.935 115.700 0.037 0.000 2.563 136 S HA -0.234 nan 4.470 nan 0.000 0.284 136 S C 0.636 175.251 174.600 0.025 0.000 1.331 136 S CA 1.057 59.252 58.200 -0.009 0.000 1.047 136 S CB 0.558 63.742 63.200 -0.028 0.000 0.859 136 S HN 0.683 9.021 8.310 0.046 0.000 0.514 137 Q N 6.849 126.653 119.800 0.006 0.000 2.220 137 Q HA 0.000 nan 4.340 nan 0.000 0.205 137 Q C 0.265 176.293 176.000 0.045 0.000 0.865 137 Q CA -0.615 55.215 55.803 0.045 0.000 0.960 137 Q CB 0.296 29.052 28.738 0.031 0.000 1.097 137 Q HN 0.711 8.963 8.270 -0.031 0.000 0.493 138 G N 0.392 109.195 108.800 0.005 0.000 2.298 138 G HA2 -0.453 nan 3.960 nan 0.000 0.287 138 G HA3 -0.453 nan 3.960 nan 0.000 0.287 138 G C -1.227 173.626 174.900 -0.078 0.000 1.075 138 G CA 0.550 45.641 45.100 -0.014 0.000 0.960 138 G HN -0.528 7.675 8.290 -0.016 0.077 0.502 139 T N -3.319 111.179 114.554 -0.092 0.000 2.927 139 T HA 0.089 nan 4.350 nan 0.000 0.350 139 T C -2.393 172.235 174.700 -0.120 0.000 1.746 139 T CA -0.631 61.413 62.100 -0.095 0.000 1.081 139 T CB 1.347 70.190 68.868 -0.042 0.000 1.551 139 T HN -0.054 8.126 8.240 -0.100 0.000 0.489 140 T N 1.015 115.500 114.554 -0.115 0.000 2.918 140 T HA 0.602 nan 4.350 nan 0.000 0.283 140 T C 0.787 175.385 174.700 -0.170 0.000 1.001 140 T CA -1.286 60.724 62.100 -0.151 0.000 1.041 140 T CB 1.190 69.982 68.868 -0.127 0.000 1.028 140 T HN 0.054 8.242 8.240 -0.087 0.000 0.511 141 I N -0.631 119.784 120.570 -0.258 0.000 2.127 141 I HA -0.416 nan 4.170 nan 0.000 0.241 141 I C 1.849 177.814 176.117 -0.254 0.000 1.075 141 I CA 4.025 65.060 61.300 -0.442 0.000 1.334 141 I CB -0.244 37.397 38.000 -0.598 0.000 1.040 141 I HN -0.283 7.772 8.210 -0.259 0.000 0.405 142 R N -1.907 118.547 120.500 -0.077 0.000 2.276 142 R HA -0.057 nan 4.340 nan 0.000 0.203 142 R C 0.748 177.064 176.300 0.027 0.000 1.017 142 R CA 0.033 56.157 56.100 0.040 0.000 1.010 142 R CB -0.435 29.895 30.300 0.051 0.000 0.900 142 R HN 0.092 8.315 8.270 -0.079 0.000 0.469 143 G N 0.234 109.030 108.800 -0.007 0.000 2.491 143 G HA2 -0.076 nan 3.960 nan 0.000 0.242 143 G HA3 -0.076 nan 3.960 nan 0.000 0.242 143 G C 0.214 175.132 174.900 0.030 0.000 1.266 143 G CA -0.573 44.536 45.100 0.016 0.000 0.844 143 G HN -0.654 7.530 8.290 -0.040 0.083 0.571 144 K N 3.072 123.469 120.400 -0.006 0.000 2.152 144 K HA -0.357 nan 4.320 nan 0.000 0.206 144 K C 2.300 178.866 176.600 -0.057 0.000 1.048 144 K CA 2.804 59.050 56.287 -0.069 0.000 0.933 144 K CB -0.101 32.277 32.500 -0.204 0.000 0.721 144 K HN 0.437 8.681 8.250 -0.011 0.000 0.447 145 H N -1.557 117.495 119.070 -0.030 0.000 2.547 145 H HA 0.038 nan 4.556 nan 0.000 0.274 145 H C 1.000 176.317 175.328 -0.019 0.000 1.024 145 H CA 0.984 57.005 56.048 -0.046 0.000 1.155 145 H CB -0.988 28.722 29.762 -0.087 0.000 1.344 145 H HN 0.023 8.324 8.280 0.131 0.057 0.598 146 S N -0.981 114.787 115.700 0.113 0.000 2.501 146 S HA -0.174 nan 4.470 nan 0.000 0.220 146 S C 0.061 174.777 174.600 0.192 0.000 0.997 146 S CA 1.181 59.447 58.200 0.111 0.000 0.919 146 S CB 0.858 64.087 63.200 0.047 0.000 0.778 146 S HN -0.078 8.194 8.310 0.094 0.094 0.523 147 N N 2.038 120.843 118.700 0.176 0.000 2.416 147 N HA -0.285 nan 4.740 nan 0.000 0.271 147 N C -0.029 175.548 175.510 0.111 0.000 1.245 147 N CA 0.974 54.148 53.050 0.207 0.000 0.940 147 N CB -0.272 38.270 38.487 0.092 0.000 1.175 147 N HN -0.622 7.779 8.380 0.118 0.050 0.483 148 G N 4.963 113.816 108.800 0.089 0.000 2.205 148 G HA2 -0.264 nan 3.960 nan 0.000 0.180 148 G HA3 -0.264 nan 3.960 nan 0.000 0.180 148 G C 0.345 175.113 174.900 -0.220 0.000 1.004 148 G CA 0.035 45.051 45.100 -0.140 0.000 0.670 148 G HN -0.049 8.331 8.290 0.149 0.000 0.496 149 T N -0.940 113.603 114.554 -0.017 0.000 3.427 149 T HA -0.084 nan 4.350 nan 0.000 0.256 149 T C 0.536 175.253 174.700 0.028 0.000 1.172 149 T CA 0.811 62.925 62.100 0.024 0.000 1.018 149 T CB -0.671 68.243 68.868 0.077 0.000 0.981 149 T HN -0.346 7.934 8.240 0.068 0.000 0.555 150 I N -1.791 118.770 120.570 -0.015 0.000 3.111 150 I HA 0.017 nan 4.170 nan 0.000 0.272 150 I C -0.439 175.794 176.117 0.194 0.000 1.268 150 I CA -0.057 61.276 61.300 0.055 0.000 1.467 150 I CB 0.261 38.284 38.000 0.038 0.000 1.087 150 I HN -0.543 7.542 8.210 -0.075 0.080 0.467 151 H N 0.488 119.565 119.070 0.011 0.000 2.610 151 H HA 0.144 nan 4.556 nan 0.000 0.336 151 H C 0.142 175.453 175.328 -0.028 0.000 1.087 151 H CA -0.553 55.487 56.048 -0.013 0.000 1.405 151 H CB 0.333 30.095 29.762 -0.001 0.000 1.460 151 H HN -0.656 7.587 8.280 0.077 0.082 0.538 152 D N 2.764 123.183 120.400 0.032 0.000 2.137 152 D HA -0.074 nan 4.640 nan 0.000 0.202 152 D C -0.617 175.645 176.300 -0.064 0.000 0.970 152 D CA 2.824 56.811 54.000 -0.022 0.000 0.837 152 D CB 0.650 41.405 40.800 -0.075 0.000 0.981 152 D HN 0.373 8.728 8.370 -0.025 0.000 0.475 153 R N -1.503 118.874 120.500 -0.205 0.000 2.480 153 R HA 0.358 nan 4.340 nan 0.000 0.306 153 R C -1.530 174.644 176.300 -0.209 0.000 0.958 153 R CA -0.629 55.214 56.100 -0.427 0.000 0.861 153 R CB 2.238 31.863 30.300 -1.126 0.000 1.171 153 R HN -0.336 7.828 8.270 -0.176 0.000 0.445 154 S N 2.359 118.038 115.700 -0.036 0.000 2.661 154 S HA 0.132 nan 4.470 nan 0.000 0.268 154 S C -0.266 174.279 174.600 -0.091 0.000 1.162 154 S CA -1.015 57.143 58.200 -0.070 0.000 0.817 154 S CB 1.818 64.996 63.200 -0.035 0.000 1.141 154 S HN 0.024 8.404 8.310 0.118 0.000 0.477 155 Q N 0.012 119.524 119.800 -0.481 0.000 2.472 155 Q HA -0.042 nan 4.340 nan 0.000 0.208 155 Q C -0.014 175.697 176.000 -0.482 0.000 0.958 155 Q CA 2.330 57.823 55.803 -0.518 0.000 0.932 155 Q CB 0.201 28.530 28.738 -0.681 0.000 1.007 155 Q HN 0.651 8.512 8.270 -0.681 0.000 0.508 156 Y N -4.755 115.588 120.300 0.073 0.000 2.531 156 Y HA 0.117 nan 4.550 nan 0.000 0.249 156 Y C -0.516 175.404 175.900 0.034 0.000 1.168 156 Y CA -0.962 57.157 58.100 0.030 0.000 1.226 156 Y CB 0.518 38.976 38.460 -0.003 0.000 1.177 156 Y HN -0.140 7.824 8.280 -0.394 0.080 0.527 157 R N -0.477 120.098 120.500 0.123 0.000 2.560 157 R HA 0.321 nan 4.340 nan 0.000 0.270 157 R C -1.280 175.067 176.300 0.079 0.000 1.074 157 R CA -0.838 55.332 56.100 0.117 0.000 1.140 157 R CB 1.052 31.452 30.300 0.167 0.000 1.073 157 R HN -0.847 7.475 8.270 0.086 0.000 0.527 158 A N -0.997 121.859 122.820 0.059 0.000 2.608 158 A HA 0.416 nan 4.320 nan 0.000 0.292 158 A C -2.702 174.901 177.584 0.031 0.000 1.066 158 A CA -0.511 51.539 52.037 0.023 0.000 0.676 158 A CB 3.608 22.605 19.000 -0.005 0.000 1.277 158 A HN -0.019 8.172 8.150 0.067 0.000 0.413 159 L N 0.915 122.145 121.223 0.011 0.000 2.313 159 L HA 0.730 nan 4.340 nan 0.000 0.282 159 L C -1.557 175.324 176.870 0.017 0.000 1.092 159 L CA -0.383 54.484 54.840 0.045 0.000 0.831 159 L CB 1.053 43.141 42.059 0.049 0.000 1.159 159 L HN 0.120 8.331 8.230 -0.031 0.000 0.442 160 I N 1.501 122.108 120.570 0.062 0.000 2.693 160 I HA 0.914 nan 4.170 nan 0.000 0.303 160 I C -2.082 174.049 176.117 0.023 0.000 1.025 160 I CA -2.303 59.028 61.300 0.051 0.000 1.086 160 I CB 3.013 41.054 38.000 0.069 0.000 1.268 160 I HN 0.983 9.260 8.210 0.111 0.000 0.440 161 S N -0.100 115.513 115.700 -0.144 0.000 2.599 161 S HA 0.889 nan 4.470 nan 0.000 0.294 161 S C -1.578 172.960 174.600 -0.104 0.000 1.094 161 S CA -1.354 56.503 58.200 -0.571 0.000 0.931 161 S CB 2.756 65.139 63.200 -1.360 0.000 1.093 161 S HN 0.627 8.863 8.310 -0.123 0.000 0.488 162 W N -3.676 117.389 121.300 -0.392 0.000 3.042 162 W HA 0.576 nan 4.660 nan 0.000 0.342 162 W C -3.219 173.136 176.519 -0.274 0.000 1.240 162 W CA -2.102 55.087 57.345 -0.260 0.000 1.166 162 W CB -0.002 29.351 29.460 -0.177 0.000 1.469 162 W HN 0.523 8.097 8.180 -1.009 0.000 0.579 163 P HA -0.083 nan 4.420 nan 0.000 0.265 163 P C -1.461 175.601 177.300 -0.396 0.000 1.193 163 P CA 0.255 63.226 63.100 -0.216 0.000 0.765 163 P CB 0.029 31.670 31.700 -0.099 0.000 0.823 164 L N 5.131 125.992 121.223 -0.604 0.000 2.667 164 L HA -0.347 nan 4.340 nan 0.000 0.278 164 L C -0.207 176.195 176.870 -0.780 0.000 1.217 164 L CA 1.902 56.122 54.840 -1.033 0.000 0.935 164 L CB 0.034 41.685 42.059 -0.680 0.000 1.193 164 L HN 0.183 8.135 8.230 -0.464 0.000 0.493 165 S N 1.869 116.977 115.700 -0.987 0.000 3.450 165 S HA -0.344 nan 4.470 nan 0.000 0.288 165 S C -1.037 173.555 174.600 -0.014 0.000 1.256 165 S CA 0.867 58.931 58.200 -0.227 0.000 0.910 165 S CB -0.400 62.685 63.200 -0.192 0.000 1.090 165 S HN 0.491 7.615 8.310 -1.975 0.000 0.630 166 S N 1.108 116.846 115.700 0.064 0.000 2.549 166 S HA 0.557 nan 4.470 nan 0.000 0.297 166 S C -2.206 172.519 174.600 0.208 0.000 1.115 166 S CA -1.344 56.938 58.200 0.136 0.000 1.059 166 S CB 1.260 64.531 63.200 0.119 0.000 1.046 166 S HN -0.729 7.566 8.310 0.028 0.032 0.506 167 P HA 0.277 nan 4.420 nan 0.000 0.275 167 P C -1.988 175.029 177.300 -0.471 0.000 1.228 167 P CA -2.332 60.703 63.100 -0.109 0.000 0.786 167 P CB -0.406 31.244 31.700 -0.082 0.000 0.927 168 P HA 0.055 nan 4.420 nan 0.000 0.263 168 P C -1.095 175.791 177.300 -0.690 0.000 1.601 168 P CA -0.447 61.810 63.100 -1.406 0.000 1.161 168 P CB -1.001 29.521 31.700 -1.963 0.000 1.730 169 T N -1.439 112.836 114.554 -0.464 0.000 2.927 169 T HA 0.423 nan 4.350 nan 0.000 0.281 169 T C 1.448 175.927 174.700 -0.367 0.000 0.998 169 T CA -2.113 59.785 62.100 -0.337 0.000 1.019 169 T CB 2.771 71.521 68.868 -0.196 0.000 1.061 169 T HN -0.492 7.490 8.240 -0.431 0.000 0.518 170 V N 1.531 121.137 119.914 -0.512 0.000 2.594 170 V HA -0.189 nan 4.120 nan 0.000 0.253 170 V C 1.287 177.041 176.094 -0.567 0.000 1.069 170 V CA 3.468 65.400 62.300 -0.614 0.000 1.082 170 V CB -0.344 30.985 31.823 -0.823 0.000 0.680 170 V HN 0.483 8.358 8.190 -0.525 0.000 0.469 171 Y N -4.043 116.208 120.300 -0.083 0.000 2.457 171 Y HA 0.132 nan 4.550 nan 0.000 0.263 171 Y C 0.299 176.164 175.900 -0.058 0.000 1.164 171 Y CA -0.203 57.859 58.100 -0.063 0.000 1.274 171 Y CB -0.521 37.906 38.460 -0.055 0.000 1.097 171 Y HN -0.426 7.475 8.280 -0.555 0.046 0.523 172 N N -2.787 115.911 118.700 -0.003 0.000 2.075 172 N HA 0.108 nan 4.740 nan 0.000 0.226 172 N C -0.275 175.228 175.510 -0.012 0.000 1.343 172 N CA 0.317 53.370 53.050 0.004 0.000 0.881 172 N CB 2.413 40.905 38.487 0.008 0.000 1.100 172 N HN -0.641 7.614 8.380 -0.096 0.068 0.495 173 S N 0.616 116.281 115.700 -0.058 0.000 2.592 173 S HA 0.035 nan 4.470 nan 0.000 0.271 173 S C -1.071 173.510 174.600 -0.032 0.000 1.326 173 S CA 1.309 59.492 58.200 -0.029 0.000 1.024 173 S CB 0.854 63.992 63.200 -0.104 0.000 0.921 173 S HN -0.534 7.718 8.310 -0.097 0.000 0.527 174 R N 4.245 124.727 120.500 -0.029 0.000 2.494 174 R HA 0.313 nan 4.340 nan 0.000 0.305 174 R C -1.864 174.391 176.300 -0.075 0.000 0.959 174 R CA -1.014 55.050 56.100 -0.060 0.000 0.864 174 R CB 2.572 32.828 30.300 -0.073 0.000 1.159 174 R HN 0.456 8.724 8.270 -0.004 0.000 0.446 175 V N 6.570 126.431 119.914 -0.089 0.000 2.455 175 V HA 0.101 nan 4.120 nan 0.000 0.273 175 V C 1.149 177.129 176.094 -0.189 0.000 1.045 175 V CA 0.331 62.560 62.300 -0.117 0.000 0.976 175 V CB -0.251 31.504 31.823 -0.113 0.000 0.993 175 V HN 0.661 8.803 8.190 -0.081 0.000 0.475 176 E N 7.495 127.577 120.200 -0.196 0.000 2.060 176 E HA 0.030 nan 4.350 nan 0.000 0.189 176 E C 0.024 176.241 176.600 -0.639 0.000 0.974 176 E CA 1.338 57.560 56.400 -0.296 0.000 0.808 176 E CB 0.827 30.454 29.700 -0.123 0.000 0.768 176 E HN 0.688 8.866 8.360 -0.126 0.106 0.453 177 c N -6.592 111.715 118.600 -0.489 0.000 3.231 177 c HA 0.243 nan 4.570 nan 0.000 0.343 177 c C -2.015 171.959 174.090 -0.193 0.000 1.349 177 c CA -1.722 54.284 56.329 -0.539 0.000 1.209 177 c CB 1.642 43.745 42.510 -0.677 0.000 1.475 177 c HN -0.726 7.337 8.230 -0.280 0.000 0.460 178 I N 2.125 122.652 120.570 -0.072 0.000 2.291 178 I HA 0.308 nan 4.170 nan 0.000 0.290 178 I C -0.558 175.528 176.117 -0.051 0.000 1.050 178 I CA -0.418 60.867 61.300 -0.024 0.000 1.245 178 I CB -1.172 36.842 38.000 0.023 0.000 1.405 178 I HN 0.411 8.621 8.210 -0.001 0.000 0.478 179 G N 4.060 112.820 108.800 -0.066 0.000 2.519 179 G HA2 0.284 nan 3.960 nan 0.000 0.292 179 G HA3 0.284 nan 3.960 nan 0.000 0.292 179 G C -1.507 173.376 174.900 -0.028 0.000 1.507 179 G CA 0.333 45.329 45.100 -0.174 0.000 0.806 179 G HN -0.480 7.796 8.290 -0.023 0.000 0.523 180 W N -3.634 117.681 121.300 0.025 0.000 3.132 180 W HA 0.343 nan 4.660 nan 0.000 0.364 180 W C -1.406 175.139 176.519 0.044 0.000 1.129 180 W CA -2.416 54.946 57.345 0.029 0.000 1.815 180 W CB 1.321 30.788 29.460 0.011 0.000 1.099 180 W HN 0.589 8.353 8.180 -0.692 0.000 0.605 181 S N 0.068 115.897 115.700 0.214 0.000 2.556 181 S HA 0.413 nan 4.470 nan 0.000 0.271 181 S C -2.237 172.391 174.600 0.046 0.000 1.135 181 S CA -0.413 57.900 58.200 0.188 0.000 0.858 181 S CB 1.911 65.261 63.200 0.250 0.000 1.114 181 S HN -0.774 7.468 8.310 -0.113 0.000 0.468 182 S N 1.991 117.720 115.700 0.049 0.000 2.643 182 S HA 0.729 nan 4.470 nan 0.000 0.270 182 S C -2.763 171.787 174.600 -0.084 0.000 1.166 182 S CA -0.411 57.795 58.200 0.011 0.000 0.815 182 S CB 2.894 66.155 63.200 0.101 0.000 1.139 182 S HN 0.370 9.016 8.310 0.067 -0.296 0.472 183 T N -1.033 113.467 114.554 -0.089 0.000 2.830 183 T HA 0.370 nan 4.350 nan 0.000 0.322 183 T C -3.072 171.592 174.700 -0.060 0.000 1.501 183 T CA -0.266 61.730 62.100 -0.173 0.000 1.036 183 T CB 2.553 71.277 68.868 -0.240 0.000 1.379 183 T HN 0.103 8.322 8.240 -0.036 0.000 0.493 184 S N 1.481 117.155 115.700 -0.043 0.000 2.562 184 S HA 0.822 nan 4.470 nan 0.000 0.274 184 S C -1.446 173.131 174.600 -0.039 0.000 1.160 184 S CA -0.739 57.429 58.200 -0.052 0.000 0.933 184 S CB 1.603 64.717 63.200 -0.144 0.000 1.100 184 S HN 0.018 8.275 8.310 -0.087 0.000 0.468 185 c N 2.960 121.567 118.600 0.011 0.000 3.173 185 c HA 0.647 nan 4.570 nan 0.000 0.310 185 c C -2.464 171.714 174.090 0.148 0.000 1.306 185 c CA -2.437 53.951 56.329 0.097 0.000 1.426 185 c CB 3.757 46.329 42.510 0.103 0.000 1.800 185 c HN 1.090 9.325 8.230 0.008 0.000 0.470 186 H N 1.773 120.933 119.070 0.151 0.000 2.457 186 H HA 0.483 nan 4.556 nan 0.000 0.335 186 H C -0.670 174.828 175.328 0.284 0.000 1.115 186 H CA -0.093 56.033 56.048 0.129 0.000 1.219 186 H CB 3.200 32.937 29.762 -0.042 0.000 1.471 186 H HN 0.430 8.941 8.280 0.385 0.000 0.491 187 D N 2.869 123.446 120.400 0.295 0.000 2.358 187 D HA 0.040 nan 4.640 nan 0.000 0.224 187 D C 0.670 177.360 176.300 0.649 0.000 1.123 187 D CA -1.441 52.822 54.000 0.438 0.000 0.833 187 D CB 0.375 41.392 40.800 0.362 0.000 0.946 187 D HN 0.424 8.778 8.370 -0.025 0.000 0.505 188 G N -0.535 108.790 108.800 0.876 0.000 2.454 188 G HA2 -0.496 nan 3.960 nan 0.000 0.225 188 G HA3 -0.496 nan 3.960 nan 0.000 0.225 188 G C 0.258 175.438 174.900 0.466 0.000 1.138 188 G CA 1.256 46.778 45.100 0.703 0.000 0.667 188 G HN -0.309 8.585 8.290 1.152 0.087 0.512 189 K N 0.255 120.860 120.400 0.341 0.000 2.121 189 K HA 0.119 nan 4.320 nan 0.000 0.203 189 K C -0.490 176.102 176.600 -0.014 0.000 1.041 189 K CA 1.535 57.887 56.287 0.109 0.000 0.969 189 K CB 1.658 34.118 32.500 -0.067 0.000 0.799 189 K HN 0.325 9.050 8.250 0.457 -0.200 0.456 190 T N -2.096 112.272 114.554 -0.310 0.000 2.665 190 T HA 0.171 nan 4.350 nan 0.000 0.303 190 T C -2.831 171.262 174.700 -1.012 0.000 1.334 190 T CA -1.102 60.566 62.100 -0.720 0.000 1.011 190 T CB 2.953 71.514 68.868 -0.512 0.000 1.573 190 T HN -0.215 8.279 8.240 -0.128 -0.330 0.492 191 R N 1.110 121.164 120.500 -0.742 0.000 2.460 191 R HA 0.810 nan 4.340 nan 0.000 0.303 191 R C -1.603 174.559 176.300 -0.229 0.000 0.968 191 R CA -1.228 54.636 56.100 -0.393 0.000 0.889 191 R CB 2.228 32.441 30.300 -0.145 0.000 1.123 191 R HN 0.237 8.121 8.270 -0.644 0.000 0.455 192 M N 7.000 126.594 119.600 -0.011 0.000 2.205 192 M HA 0.392 nan 4.480 nan 0.000 0.344 192 M C -2.377 173.941 176.300 0.031 0.000 1.085 192 M CA -0.836 54.528 55.300 0.107 0.000 1.001 192 M CB 2.862 35.559 32.600 0.162 0.000 1.626 192 M HN 0.971 9.159 8.290 0.004 0.104 0.442 193 S N 6.349 122.079 115.700 0.051 0.000 2.557 193 S HA 0.831 nan 4.470 nan 0.000 0.291 193 S C -1.810 172.821 174.600 0.052 0.000 1.116 193 S CA -0.569 57.638 58.200 0.011 0.000 0.992 193 S CB 2.354 65.531 63.200 -0.038 0.000 1.028 193 S HN 0.464 8.848 8.310 0.124 0.000 0.484 194 I N 4.314 124.889 120.570 0.008 0.000 2.439 194 I HA 0.483 nan 4.170 nan 0.000 0.285 194 I C -1.688 174.442 176.117 0.021 0.000 1.021 194 I CA -1.312 60.007 61.300 0.031 0.000 1.091 194 I CB 2.458 40.433 38.000 -0.042 0.000 1.242 194 I HN 0.685 8.886 8.210 -0.014 0.000 0.439 195 c N 7.504 126.133 118.600 0.047 0.000 2.435 195 c HA 0.816 nan 4.570 nan 0.000 0.333 195 c C -1.323 172.712 174.090 -0.093 0.000 1.202 195 c CA -1.739 54.573 56.329 -0.029 0.000 1.830 195 c CB 2.444 44.929 42.510 -0.042 0.000 2.326 195 c HN 0.127 8.431 8.230 0.124 0.000 0.507 196 I N 2.023 122.436 120.570 -0.262 0.000 2.433 196 I HA 0.657 nan 4.170 nan 0.000 0.292 196 I C -1.753 173.736 176.117 -1.046 0.000 1.001 196 I CA -0.955 60.041 61.300 -0.506 0.000 1.119 196 I CB 1.639 39.350 38.000 -0.481 0.000 1.289 196 I HN 0.712 8.770 8.210 -0.254 0.000 0.438 197 S N 5.059 120.236 115.700 -0.873 0.000 2.697 197 S HA 0.611 nan 4.470 nan 0.000 0.289 197 S C -1.545 172.849 174.600 -0.343 0.000 1.149 197 S CA -1.446 56.188 58.200 -0.943 0.000 0.850 197 S CB 3.490 66.459 63.200 -0.385 0.000 1.151 197 S HN 0.662 8.640 8.310 -0.554 0.000 0.491 198 G N -2.357 106.551 108.800 0.181 0.000 2.351 198 G HA2 -0.125 nan 3.960 nan 0.000 0.353 198 G HA3 -0.125 nan 3.960 nan 0.000 0.353 198 G C -3.100 172.021 174.900 0.369 0.000 1.358 198 G CA -0.489 44.747 45.100 0.228 0.000 0.995 198 G HN -0.036 8.621 8.290 0.611 0.000 0.611 199 P HA 0.138 nan 4.420 nan 0.000 0.272 199 P C 0.770 178.135 177.300 0.109 0.000 1.240 199 P CA -0.485 62.677 63.100 0.103 0.000 0.791 199 P CB 0.818 32.545 31.700 0.046 0.000 0.978 200 N N -0.474 118.229 118.700 0.005 0.000 2.192 200 N HA -0.410 nan 4.740 nan 0.000 0.188 200 N C 0.255 175.765 175.510 -0.000 0.000 1.013 200 N CA 2.939 55.973 53.050 -0.027 0.000 0.863 200 N CB -0.039 38.395 38.487 -0.089 0.000 0.990 200 N HN 0.560 8.914 8.380 -0.043 0.000 0.430 201 N N -5.075 113.626 118.700 0.001 0.000 2.234 201 N HA 0.061 nan 4.740 nan 0.000 0.227 201 N C -1.216 174.292 175.510 -0.003 0.000 1.151 201 N CA -0.529 52.514 53.050 -0.011 0.000 0.865 201 N CB -0.801 37.676 38.487 -0.017 0.000 1.066 201 N HN 0.018 8.363 8.380 0.009 0.041 0.515 202 N N -0.992 117.719 118.700 0.018 0.000 2.471 202 N HA 0.051 nan 4.740 nan 0.000 0.264 202 N C -2.365 173.162 175.510 0.028 0.000 1.493 202 N CA -0.030 53.029 53.050 0.015 0.000 0.932 202 N CB 1.179 39.676 38.487 0.016 0.000 1.405 202 N HN -0.579 7.758 8.380 0.043 0.069 0.505 203 A N -0.619 122.227 122.820 0.043 0.000 2.304 203 A HA 0.481 nan 4.320 nan 0.000 0.271 203 A C -1.512 176.037 177.584 -0.057 0.000 1.091 203 A CA -0.607 51.452 52.037 0.037 0.000 0.812 203 A CB 1.334 20.423 19.000 0.149 0.000 1.056 203 A HN -0.219 7.953 8.150 0.037 0.000 0.489 204 S N -2.710 112.924 115.700 -0.110 0.000 2.570 204 S HA 0.831 nan 4.470 nan 0.000 0.270 204 S C -2.089 172.421 174.600 -0.150 0.000 1.149 204 S CA -0.972 57.159 58.200 -0.115 0.000 0.837 204 S CB 3.408 66.564 63.200 -0.074 0.000 1.124 204 S HN 0.592 8.816 8.310 -0.144 0.000 0.465 205 A N -0.683 122.064 122.820 -0.122 0.000 2.350 205 A HA 0.849 nan 4.320 nan 0.000 0.324 205 A C -2.227 175.329 177.584 -0.046 0.000 1.118 205 A CA -1.773 50.217 52.037 -0.079 0.000 0.783 205 A CB 2.374 21.359 19.000 -0.024 0.000 1.236 205 A HN 0.776 8.750 8.150 -0.118 0.106 0.457 206 V N 1.812 121.728 119.914 0.004 0.000 2.448 206 V HA 0.538 nan 4.120 nan 0.000 0.295 206 V C -1.174 174.968 176.094 0.081 0.000 1.025 206 V CA -1.351 60.950 62.300 0.002 0.000 0.859 206 V CB 1.975 33.794 31.823 -0.006 0.000 0.988 206 V HN 0.185 8.395 8.190 0.033 0.000 0.431 207 I N 6.236 126.799 120.570 -0.012 0.000 2.291 207 I HA 0.239 nan 4.170 nan 0.000 0.292 207 I C -1.305 174.828 176.117 0.028 0.000 1.064 207 I CA -1.143 60.147 61.300 -0.017 0.000 1.269 207 I CB -0.234 37.664 38.000 -0.169 0.000 1.418 207 I HN 1.004 9.071 8.210 -0.052 0.112 0.485 208 W N 8.086 129.366 121.300 -0.034 0.000 2.381 208 W HA 0.433 nan 4.660 nan 0.000 0.329 208 W C -1.361 175.208 176.519 0.082 0.000 1.157 208 W CA -0.739 56.616 57.345 0.016 0.000 1.240 208 W CB 1.325 30.784 29.460 -0.002 0.000 1.199 208 W HN 0.632 9.111 8.180 0.498 0.000 0.579 209 Y N 1.962 122.365 120.300 0.173 0.000 2.441 209 Y HA 0.068 nan 4.550 nan 0.000 0.334 209 Y C -1.062 174.893 175.900 0.093 0.000 1.061 209 Y CA -0.567 57.588 58.100 0.092 0.000 1.032 209 Y CB 3.855 42.342 38.460 0.045 0.000 1.266 209 Y HN 0.938 9.409 8.280 0.319 0.000 0.441 210 N N 8.780 127.236 118.700 -0.407 0.000 2.725 210 N HA -0.412 nan 4.740 nan 0.000 0.251 210 N C -0.664 174.856 175.510 0.016 0.000 1.031 210 N CA 1.074 53.998 53.050 -0.211 0.000 0.720 210 N CB -0.522 37.877 38.487 -0.147 0.000 0.930 210 N HN 0.663 8.568 8.380 -0.791 0.000 0.543 211 R N -9.228 111.329 120.500 0.095 0.000 3.913 211 R HA -0.497 nan 4.340 nan 0.000 0.308 211 R C -0.778 175.803 176.300 0.468 0.000 1.225 211 R CA 1.940 58.186 56.100 0.244 0.000 0.869 211 R CB -1.838 28.521 30.300 0.099 0.000 1.266 211 R HN 0.467 8.757 8.270 0.033 0.000 0.534 212 R N -1.643 119.061 120.500 0.340 0.000 2.637 212 R HA 0.512 nan 4.340 nan 0.000 0.291 212 R C -2.093 174.118 176.300 -0.149 0.000 0.963 212 R CA -3.379 52.793 56.100 0.120 0.000 0.901 212 R CB 1.085 31.410 30.300 0.041 0.000 1.160 212 R HN -0.486 7.776 8.270 0.263 0.165 0.457 213 P HA 0.214 nan 4.420 nan 0.000 0.276 213 P C -1.308 175.769 177.300 -0.372 0.000 1.230 213 P CA 0.726 63.279 63.100 -0.912 0.000 0.776 213 P CB 0.488 31.485 31.700 -1.172 0.000 0.888 214 V N 3.663 123.429 119.914 -0.247 0.000 3.103 214 V HA 0.288 nan 4.120 nan 0.000 0.229 214 V C -0.107 175.941 176.094 -0.078 0.000 1.304 214 V CA 1.028 63.266 62.300 -0.103 0.000 1.298 214 V CB 2.288 34.099 31.823 -0.020 0.000 1.093 214 V HN 0.592 8.615 8.190 -0.278 0.000 0.489 215 T N 2.387 116.897 114.554 -0.073 0.000 2.933 215 T HA 0.394 nan 4.350 nan 0.000 0.305 215 T C -2.685 171.994 174.700 -0.035 0.000 1.092 215 T CA -0.553 61.538 62.100 -0.015 0.000 1.008 215 T CB 3.297 72.214 68.868 0.082 0.000 1.102 215 T HN -0.468 7.711 8.240 -0.101 0.000 0.469 216 E N 4.236 124.420 120.200 -0.027 0.000 2.343 216 E HA 0.963 nan 4.350 nan 0.000 0.270 216 E C -1.219 175.357 176.600 -0.041 0.000 0.895 216 E CA -1.486 54.887 56.400 -0.045 0.000 0.767 216 E CB 3.526 33.192 29.700 -0.056 0.000 1.248 216 E HN 0.360 8.716 8.360 -0.007 0.000 0.440 217 I N -0.015 120.512 120.570 -0.072 0.000 2.644 217 I HA 0.173 nan 4.170 nan 0.000 0.291 217 I C -2.156 173.918 176.117 -0.072 0.000 1.180 217 I CA -0.461 60.782 61.300 -0.095 0.000 1.040 217 I CB 3.970 41.820 38.000 -0.250 0.000 1.255 217 I HN 0.240 8.404 8.210 -0.076 0.000 0.422 218 N N 4.049 122.740 118.700 -0.016 0.000 2.472 218 N HA 0.503 nan 4.740 nan 0.000 0.289 218 N C 0.193 175.713 175.510 0.016 0.000 1.156 218 N CA -1.081 51.963 53.050 -0.010 0.000 0.940 218 N CB 1.557 40.049 38.487 0.008 0.000 1.200 218 N HN -0.161 8.226 8.380 0.012 0.000 0.511 219 T N -0.573 113.943 114.554 -0.063 0.000 2.867 219 T HA -0.169 nan 4.350 nan 0.000 0.290 219 T C 0.053 174.765 174.700 0.021 0.000 1.025 219 T CA 1.134 63.141 62.100 -0.155 0.000 1.146 219 T CB -0.117 68.668 68.868 -0.139 0.000 1.024 219 T HN 0.274 8.472 8.240 -0.070 0.000 0.519 220 W N 1.961 123.205 121.300 -0.093 0.000 2.907 220 W HA 0.243 nan 4.660 nan 0.000 0.271 220 W C -0.896 175.593 176.519 -0.049 0.000 1.253 220 W CA -0.575 56.721 57.345 -0.082 0.000 1.501 220 W CB 0.694 30.074 29.460 -0.133 0.000 1.047 220 W HN -0.309 7.722 8.180 -0.579 -0.199 0.610 221 A N -2.661 120.063 122.820 -0.160 0.000 2.508 221 A HA 0.262 nan 4.320 nan 0.000 0.250 221 A C -0.614 176.900 177.584 -0.118 0.000 1.208 221 A CA -0.526 51.456 52.037 -0.092 0.000 0.960 221 A CB 1.473 20.398 19.000 -0.126 0.000 1.099 221 A HN -0.569 7.539 8.150 -0.542 -0.283 0.542 222 R N -4.497 115.916 120.500 -0.146 0.000 3.758 222 R HA -0.423 nan 4.340 nan 0.000 0.299 222 R C -1.310 174.936 176.300 -0.089 0.000 1.182 222 R CA 0.802 56.846 56.100 -0.092 0.000 0.809 222 R CB -2.232 28.043 30.300 -0.042 0.000 1.249 222 R HN -0.417 7.903 8.270 -0.233 -0.189 0.497 223 N N -0.857 117.767 118.700 -0.128 0.000 2.607 223 N HA 0.181 nan 4.740 nan 0.000 0.271 223 N C -1.480 173.970 175.510 -0.099 0.000 1.142 223 N CA -0.688 52.303 53.050 -0.098 0.000 0.810 223 N CB 1.674 40.109 38.487 -0.087 0.000 1.306 223 N HN -0.418 8.090 8.380 -0.195 -0.246 0.536 224 I N 2.721 123.261 120.570 -0.050 0.000 3.704 224 I HA -0.508 nan 4.170 nan 0.000 0.126 224 I C -0.944 175.192 176.117 0.032 0.000 1.017 224 I CA 0.707 62.020 61.300 0.022 0.000 2.740 224 I CB -1.772 36.198 38.000 -0.050 0.000 1.302 224 I HN 0.394 8.580 8.210 -0.041 0.000 0.342 225 L N 5.200 126.407 121.223 -0.027 0.000 2.640 225 L HA -0.153 nan 4.340 nan 0.000 0.280 225 L C -0.463 176.476 176.870 0.115 0.000 1.229 225 L CA 1.475 56.240 54.840 -0.125 0.000 0.919 225 L CB 0.374 42.292 42.059 -0.234 0.000 1.168 225 L HN 0.013 8.200 8.230 -0.072 0.000 0.496 226 R N 2.609 123.180 120.500 0.119 0.000 2.680 226 R HA 0.677 nan 4.340 nan 0.000 0.269 226 R C -1.634 174.746 176.300 0.134 0.000 1.026 226 R CA -1.737 54.474 56.100 0.186 0.000 0.889 226 R CB 3.830 34.241 30.300 0.185 0.000 1.241 226 R HN 0.236 8.542 8.270 0.060 0.000 0.463 227 T N -0.474 114.100 114.554 0.033 0.000 2.708 227 T HA 0.427 nan 4.350 nan 0.000 0.256 227 T C 0.515 175.148 174.700 -0.111 0.000 0.946 227 T CA -1.467 60.534 62.100 -0.165 0.000 1.039 227 T CB 1.598 70.243 68.868 -0.371 0.000 1.557 227 T HN 0.264 8.547 8.240 0.072 0.000 0.576 228 Q N 0.221 119.910 119.800 -0.185 0.000 2.083 228 Q HA -0.184 nan 4.340 nan 0.000 0.198 228 Q C 1.392 177.319 176.000 -0.121 0.000 0.969 228 Q CA 3.032 58.744 55.803 -0.151 0.000 0.838 228 Q CB 0.600 29.222 28.738 -0.193 0.000 0.900 228 Q HN 0.327 8.445 8.270 -0.253 0.000 0.436 229 E N -6.874 113.226 120.200 -0.165 0.000 3.303 229 E HA -0.413 nan 4.350 nan 0.000 0.302 229 E C -1.714 174.618 176.600 -0.447 0.000 0.902 229 E CA 1.020 57.330 56.400 -0.151 0.000 1.042 229 E CB -2.426 27.343 29.700 0.114 0.000 1.528 229 E HN 0.250 8.503 8.360 -0.179 0.000 0.424 230 S N -5.401 109.882 115.700 -0.694 0.000 2.611 230 S HA 0.239 nan 4.470 nan 0.000 0.268 230 S C -1.813 172.386 174.600 -0.668 0.000 1.156 230 S CA -1.343 56.277 58.200 -0.966 0.000 0.817 230 S CB 2.975 66.067 63.200 -0.181 0.000 1.122 230 S HN -0.834 7.125 8.310 -0.513 0.043 0.466 231 E N -0.897 119.104 120.200 -0.332 0.000 2.442 231 E HA -0.086 nan 4.350 nan 0.000 0.262 231 E C 0.042 176.625 176.600 -0.027 0.000 1.004 231 E CA 0.137 56.501 56.400 -0.060 0.000 0.928 231 E CB 0.172 29.952 29.700 0.133 0.000 0.937 231 E HN 0.292 8.571 8.360 -0.135 0.000 0.446 232 c N 0.322 118.907 118.600 -0.025 0.000 2.644 232 c HA 0.592 nan 4.570 nan 0.000 0.330 232 c C -0.167 173.945 174.090 0.037 0.000 1.606 232 c CA -1.669 54.656 56.329 -0.007 0.000 2.115 232 c CB 0.880 43.381 42.510 -0.015 0.000 1.990 232 c HN -0.444 7.778 8.230 -0.014 0.000 0.581 233 V N -1.816 118.104 119.914 0.009 0.000 2.623 233 V HA 0.315 nan 4.120 nan 0.000 0.304 233 V C -0.393 175.687 176.094 -0.024 0.000 1.054 233 V CA -1.249 61.019 62.300 -0.053 0.000 0.882 233 V CB 1.558 33.334 31.823 -0.079 0.000 1.002 233 V HN 0.288 8.483 8.190 0.008 0.000 0.424 234 c N 6.219 124.802 118.600 -0.029 0.000 2.325 234 c HA 0.496 nan 4.570 nan 0.000 0.370 234 c C -0.999 173.105 174.090 0.024 0.000 1.217 234 c CA -2.138 54.204 56.329 0.022 0.000 2.254 234 c CB 1.729 44.274 42.510 0.058 0.000 2.282 234 c HN 0.486 8.677 8.230 -0.066 0.000 0.564 235 H N 1.898 120.934 119.070 -0.056 0.000 3.149 235 H HA 0.081 nan 4.556 nan 0.000 0.334 235 H C -1.105 174.187 175.328 -0.060 0.000 1.000 235 H CA -0.059 55.963 56.048 -0.043 0.000 1.415 235 H CB 1.401 31.149 29.762 -0.023 0.000 1.819 235 H HN 0.026 8.352 8.280 0.076 0.000 0.486 236 N N 8.796 127.236 118.700 -0.433 0.000 2.716 236 N HA -0.442 nan 4.740 nan 0.000 0.250 236 N C -0.492 174.709 175.510 -0.516 0.000 1.033 236 N CA 0.687 53.543 53.050 -0.323 0.000 0.727 236 N CB -1.052 37.245 38.487 -0.318 0.000 0.950 236 N HN 0.948 9.094 8.380 -0.507 -0.070 0.541 237 G N -7.166 101.148 108.800 -0.811 0.000 2.213 237 G HA2 -0.470 nan 3.960 nan 0.000 0.226 237 G HA3 -0.470 nan 3.960 nan 0.000 0.226 237 G C -1.400 173.187 174.900 -0.521 0.000 0.992 237 G CA 0.019 44.232 45.100 -1.478 0.000 0.632 237 G HN 0.341 8.325 8.290 -0.465 0.027 0.511 238 V N 2.560 122.341 119.914 -0.222 0.000 2.311 238 V HA 0.228 nan 4.120 nan 0.000 0.275 238 V C -1.172 174.975 176.094 0.088 0.000 1.022 238 V CA -0.924 61.369 62.300 -0.013 0.000 0.830 238 V CB -0.187 31.659 31.823 0.038 0.000 1.012 238 V HN -0.783 7.108 8.190 -0.213 0.171 0.452 239 c N 8.647 127.332 118.600 0.142 0.000 2.258 239 c HA 0.565 nan 4.570 nan 0.000 0.321 239 c C -1.881 172.342 174.090 0.222 0.000 1.168 239 c CA -3.501 52.925 56.329 0.161 0.000 1.531 239 c CB -0.903 41.698 42.510 0.151 0.000 2.095 239 c HN 0.929 9.246 8.230 0.145 0.000 0.449 240 P HA 0.393 nan 4.420 nan 0.000 0.278 240 P C -1.866 175.440 177.300 0.009 0.000 1.238 240 P CA -0.805 62.267 63.100 -0.047 0.000 0.794 240 P CB 0.566 32.130 31.700 -0.228 0.000 0.955 241 V N -0.033 119.901 119.914 0.033 0.000 2.808 241 V HA 0.368 nan 4.120 nan 0.000 0.308 241 V C -1.189 174.885 176.094 -0.033 0.000 1.099 241 V CA -0.738 61.559 62.300 -0.005 0.000 0.920 241 V CB 3.797 35.654 31.823 0.056 0.000 1.014 241 V HN 0.354 8.523 8.190 -0.036 0.000 0.425 242 V N 3.703 123.532 119.914 -0.141 0.000 2.432 242 V HA 0.539 nan 4.120 nan 0.000 0.275 242 V C -0.708 175.323 176.094 -0.103 0.000 1.043 242 V CA -0.939 61.328 62.300 -0.054 0.000 0.925 242 V CB -0.421 31.360 31.823 -0.069 0.000 0.985 242 V HN -0.208 8.136 8.190 -0.178 -0.261 0.466 243 F N 7.297 127.337 119.950 0.150 0.000 2.508 243 F HA 0.368 nan 4.527 nan 0.000 0.325 243 F C -1.118 174.812 175.800 0.216 0.000 1.090 243 F CA -1.815 56.304 58.000 0.198 0.000 0.945 243 F CB 4.446 43.681 39.000 0.392 0.000 1.156 243 F HN 0.866 9.458 8.300 0.487 0.000 0.463 244 T N 5.187 119.902 114.554 0.269 0.000 2.807 244 T HA 0.416 nan 4.350 nan 0.000 0.279 244 T C -2.284 172.371 174.700 -0.076 0.000 0.993 244 T CA -0.454 61.723 62.100 0.128 0.000 0.970 244 T CB 1.467 70.347 68.868 0.020 0.000 0.950 244 T HN 0.426 8.790 8.240 0.208 0.000 0.441 245 D N 5.523 125.781 120.400 -0.237 0.000 2.481 245 D HA 0.785 nan 4.640 nan 0.000 0.246 245 D C -1.084 175.058 176.300 -0.263 0.000 1.109 245 D CA -1.411 52.279 54.000 -0.516 0.000 0.845 245 D CB 2.840 42.796 40.800 -1.407 0.000 1.160 245 D HN 0.406 8.769 8.370 -0.011 0.000 0.534 246 G N 4.396 113.091 108.800 -0.175 0.000 2.332 246 G HA2 -0.073 nan 3.960 nan 0.000 0.265 246 G HA3 -0.073 nan 3.960 nan 0.000 0.265 246 G C -2.455 172.403 174.900 -0.069 0.000 1.329 246 G CA 0.078 45.114 45.100 -0.107 0.000 0.949 246 G HN 0.291 8.478 8.290 -0.172 0.000 0.476 247 S N -0.715 114.947 115.700 -0.062 0.000 2.576 247 S HA -0.082 nan 4.470 nan 0.000 0.272 247 S C 0.976 175.596 174.600 0.033 0.000 1.352 247 S CA -1.012 57.155 58.200 -0.053 0.000 1.021 247 S CB 0.648 63.779 63.200 -0.116 0.000 0.887 247 S HN 0.342 8.607 8.310 -0.074 0.000 0.542 248 A N 3.249 126.078 122.820 0.016 0.000 2.324 248 A HA 0.269 nan 4.320 nan 0.000 0.220 248 A C -0.152 177.382 177.584 -0.084 0.000 1.209 248 A CA 0.610 52.688 52.037 0.068 0.000 0.918 248 A CB 1.057 20.088 19.000 0.052 0.000 0.959 248 A HN 0.523 8.654 8.150 -0.032 0.000 0.507 249 T N -5.411 109.066 114.554 -0.128 0.000 3.374 249 T HA 0.269 nan 4.350 nan 0.000 0.267 249 T C -0.614 173.886 174.700 -0.333 0.000 0.996 249 T CA -1.713 60.318 62.100 -0.114 0.000 0.977 249 T CB -0.867 67.984 68.868 -0.029 0.000 1.149 249 T HN -0.461 7.713 8.240 -0.110 0.000 0.517 250 G N 0.224 108.490 108.800 -0.889 0.000 2.317 250 G HA2 0.056 nan 3.960 nan 0.000 0.293 250 G HA3 0.056 nan 3.960 nan 0.000 0.293 250 G C -3.607 170.549 174.900 -1.240 0.000 1.287 250 G CA -0.318 43.800 45.100 -1.637 0.000 0.850 250 G HN -0.822 6.962 8.290 -0.732 0.066 0.515 251 P HA -0.003 nan 4.420 nan 0.000 0.267 251 P C -1.576 175.640 177.300 -0.140 0.000 1.205 251 P CA 0.455 63.409 63.100 -0.243 0.000 0.765 251 P CB 0.123 31.764 31.700 -0.098 0.000 0.828 252 A N 3.734 126.499 122.820 -0.092 0.000 2.464 252 A HA 0.589 nan 4.320 nan 0.000 0.268 252 A C -1.451 176.140 177.584 0.012 0.000 1.244 252 A CA -2.135 49.860 52.037 -0.070 0.000 0.871 252 A CB 2.763 21.680 19.000 -0.137 0.000 1.400 252 A HN 0.054 8.153 8.150 -0.085 0.000 0.455 253 E N -0.695 119.556 120.200 0.084 0.000 2.145 253 E HA 0.240 nan 4.350 nan 0.000 0.262 253 E C -1.309 175.503 176.600 0.353 0.000 0.883 253 E CA -1.242 55.302 56.400 0.241 0.000 0.748 253 E CB 1.868 31.814 29.700 0.410 0.000 1.140 253 E HN 0.153 8.435 8.360 0.049 0.107 0.417 254 T N 7.091 121.785 114.554 0.234 0.000 2.758 254 T HA 0.583 nan 4.350 nan 0.000 0.285 254 T C -1.396 173.416 174.700 0.185 0.000 0.981 254 T CA -0.210 62.031 62.100 0.236 0.000 0.965 254 T CB 0.844 69.780 68.868 0.113 0.000 0.927 254 T HN 0.509 8.844 8.240 0.158 0.000 0.448 255 R N 4.763 125.392 120.500 0.215 0.000 2.589 255 R HA 0.880 nan 4.340 nan 0.000 0.293 255 R C -1.085 175.274 176.300 0.099 0.000 0.963 255 R CA -1.782 54.322 56.100 0.007 0.000 0.905 255 R CB 2.977 33.004 30.300 -0.455 0.000 1.144 255 R HN 0.762 9.303 8.270 0.452 0.000 0.459 256 I N 3.107 123.631 120.570 -0.076 0.000 2.307 256 I HA 0.336 nan 4.170 nan 0.000 0.287 256 I C -1.021 174.917 176.117 -0.299 0.000 1.054 256 I CA -0.942 60.234 61.300 -0.207 0.000 1.218 256 I CB -0.841 36.873 38.000 -0.477 0.000 1.398 256 I HN 0.673 8.835 8.210 -0.080 0.000 0.475 257 Y N 7.530 127.687 120.300 -0.238 0.000 2.299 257 Y HA 0.137 nan 4.550 nan 0.000 0.326 257 Y C -1.008 174.500 175.900 -0.653 0.000 1.164 257 Y CA -0.578 57.306 58.100 -0.361 0.000 1.234 257 Y CB 1.509 39.755 38.460 -0.357 0.000 1.219 257 Y HN 0.289 8.801 8.280 0.387 0.000 0.497 258 Y N 0.709 120.893 120.300 -0.194 0.000 2.334 258 Y HA 0.222 nan 4.550 nan 0.000 0.336 258 Y C -1.170 174.589 175.900 -0.235 0.000 0.960 258 Y CA -1.581 56.443 58.100 -0.127 0.000 1.164 258 Y CB 0.414 38.828 38.460 -0.077 0.000 1.155 258 Y HN 0.915 9.134 8.280 -0.101 0.000 0.478 259 F N 3.787 123.841 119.950 0.173 0.000 2.458 259 F HA 0.619 nan 4.527 nan 0.000 0.330 259 F C -1.443 174.379 175.800 0.037 0.000 1.082 259 F CA -1.188 56.876 58.000 0.106 0.000 0.995 259 F CB 2.908 41.958 39.000 0.084 0.000 1.170 259 F HN 0.361 8.886 8.300 0.375 0.000 0.478 260 K N 0.757 121.259 120.400 0.170 0.000 2.613 260 K HA 0.275 nan 4.320 nan 0.000 0.248 260 K C -0.878 175.685 176.600 -0.062 0.000 0.959 260 K CA -0.449 55.848 56.287 0.017 0.000 0.855 260 K CB 2.169 34.662 32.500 -0.012 0.000 1.143 260 K HN 0.676 9.042 8.250 0.193 0.000 0.437 261 E N 5.317 125.377 120.200 -0.233 0.000 2.637 261 E HA -0.335 nan 4.350 nan 0.000 0.265 261 E C -0.880 175.276 176.600 -0.741 0.000 1.073 261 E CA 1.224 57.188 56.400 -0.727 0.000 0.778 261 E CB -1.294 28.224 29.700 -0.303 0.000 1.362 261 E HN 0.961 9.226 8.360 -0.159 0.000 0.413 262 G N -6.873 101.681 108.800 -0.410 0.000 2.225 262 G HA2 -0.407 nan 3.960 nan 0.000 0.254 262 G HA3 -0.407 nan 3.960 nan 0.000 0.254 262 G C -0.483 174.466 174.900 0.082 0.000 0.988 262 G CA 0.164 45.180 45.100 -0.141 0.000 0.625 262 G HN 0.359 8.468 8.290 -0.252 0.030 0.527 263 K N 0.835 121.296 120.400 0.100 0.000 2.130 263 K HA 0.268 nan 4.320 nan 0.000 0.268 263 K C -0.679 176.077 176.600 0.261 0.000 0.983 263 K CA -1.598 54.786 56.287 0.161 0.000 0.893 263 K CB 1.284 33.821 32.500 0.062 0.000 1.066 263 K HN -0.807 7.343 8.250 -0.001 0.099 0.450 264 I N 3.637 124.334 120.570 0.211 0.000 2.517 264 I HA -0.190 nan 4.170 nan 0.000 0.285 264 I C 0.357 176.498 176.117 0.040 0.000 1.106 264 I CA 1.409 62.743 61.300 0.057 0.000 1.402 264 I CB -0.322 37.736 38.000 0.096 0.000 1.399 264 I HN 0.450 8.771 8.210 0.186 0.000 0.535 265 L N 8.278 129.509 121.223 0.014 0.000 2.249 265 L HA -0.013 nan 4.340 nan 0.000 0.207 265 L C -0.203 176.657 176.870 -0.017 0.000 1.090 265 L CA 1.488 56.334 54.840 0.009 0.000 0.802 265 L CB 0.820 42.889 42.059 0.018 0.000 0.947 265 L HN 0.914 9.036 8.230 -0.010 0.102 0.453 266 K N -3.508 116.894 120.400 0.003 0.000 2.774 266 K HA 0.111 nan 4.320 nan 0.000 0.283 266 K C -2.684 173.936 176.600 0.034 0.000 1.050 266 K CA -0.248 56.014 56.287 -0.042 0.000 0.872 266 K CB 2.611 35.060 32.500 -0.086 0.000 1.434 266 K HN -0.656 7.601 8.250 0.012 0.000 0.372 267 W N -0.269 120.856 121.300 -0.292 0.000 3.083 267 W HA 0.802 nan 4.660 nan 0.000 0.333 267 W C -2.223 174.104 176.519 -0.319 0.000 1.217 267 W CA -1.391 55.643 57.345 -0.517 0.000 1.170 267 W CB 3.221 31.853 29.460 -1.381 0.000 1.437 267 W HN 0.123 8.005 8.180 -0.497 0.000 0.557 268 E N -2.327 117.987 120.200 0.190 0.000 2.321 268 E HA 0.482 nan 4.350 nan 0.000 0.278 268 E C -2.622 174.147 176.600 0.282 0.000 0.902 268 E CA -3.472 53.004 56.400 0.127 0.000 0.758 268 E CB 1.555 31.322 29.700 0.111 0.000 1.213 268 E HN 0.206 8.652 8.360 0.143 0.000 0.426 269 P HA -0.021 nan 4.420 nan 0.000 0.267 269 P C -0.407 177.055 177.300 0.270 0.000 1.201 269 P CA 0.131 63.378 63.100 0.246 0.000 0.775 269 P CB 0.438 32.261 31.700 0.206 0.000 0.854 270 L N 2.332 123.687 121.223 0.220 0.000 2.499 270 L HA -0.216 nan 4.340 nan 0.000 0.281 270 L C -1.301 175.732 176.870 0.272 0.000 1.234 270 L CA 1.264 56.292 54.840 0.315 0.000 0.839 270 L CB 0.480 42.649 42.059 0.183 0.000 1.104 270 L HN -0.363 7.968 8.230 0.169 0.000 0.500 271 A N 3.160 126.124 122.820 0.239 0.000 2.583 271 A HA 0.475 nan 4.320 nan 0.000 0.289 271 A C -1.550 176.014 177.584 -0.035 0.000 1.151 271 A CA -0.843 51.186 52.037 -0.014 0.000 0.695 271 A CB 2.519 21.388 19.000 -0.217 0.000 1.290 271 A HN 0.380 8.772 8.150 0.404 0.000 0.419 272 G N -1.257 107.520 108.800 -0.038 0.000 2.418 272 G HA2 -0.223 nan 3.960 nan 0.000 0.206 272 G HA3 -0.223 nan 3.960 nan 0.000 0.206 272 G C -0.898 174.020 174.900 0.031 0.000 1.202 272 G CA 0.120 45.210 45.100 -0.017 0.000 1.061 272 G HN 0.005 8.283 8.290 -0.020 0.000 0.563 273 T N -2.519 112.066 114.554 0.051 0.000 3.091 273 T HA 0.212 nan 4.350 nan 0.000 0.277 273 T C -0.114 174.690 174.700 0.173 0.000 0.996 273 T CA -0.867 61.301 62.100 0.112 0.000 0.897 273 T CB 0.882 69.831 68.868 0.133 0.000 1.109 273 T HN -0.014 8.138 8.240 0.031 0.107 0.534 274 A N 1.693 124.527 122.820 0.024 0.000 2.450 274 A HA 0.072 nan 4.320 nan 0.000 0.255 274 A C -0.375 177.288 177.584 0.132 0.000 1.096 274 A CA 0.418 52.380 52.037 -0.126 0.000 0.778 274 A CB 0.337 19.170 19.000 -0.277 0.000 1.031 274 A HN -0.309 7.834 8.150 -0.012 0.000 0.494 275 K N 0.766 121.347 120.400 0.303 0.000 2.379 275 K HA 0.052 nan 4.320 nan 0.000 0.194 275 K C -0.350 176.577 176.600 0.545 0.000 1.031 275 K CA -0.709 55.810 56.287 0.387 0.000 1.037 275 K CB 0.938 33.636 32.500 0.330 0.000 0.824 275 K HN 0.232 8.743 8.250 0.435 0.000 0.516 276 H N -2.763 116.499 119.070 0.320 0.000 3.123 276 H HA 0.149 nan 4.556 nan 0.000 0.346 276 H C -2.027 173.403 175.328 0.170 0.000 1.138 276 H CA 0.146 56.387 56.048 0.322 0.000 1.273 276 H CB 2.724 32.850 29.762 0.606 0.000 1.926 276 H HN -0.599 7.845 8.280 0.339 0.039 0.524 277 I N 4.758 125.293 120.570 -0.059 0.000 2.498 277 I HA 0.271 nan 4.170 nan 0.000 0.290 277 I C -1.860 174.260 176.117 0.005 0.000 1.032 277 I CA -1.372 59.933 61.300 0.008 0.000 1.073 277 I CB 2.944 40.936 38.000 -0.013 0.000 1.251 277 I HN 0.472 8.440 8.210 -0.405 0.000 0.426 278 E N 4.198 124.440 120.200 0.070 0.000 2.375 278 E HA 0.213 nan 4.350 nan 0.000 0.280 278 E C -1.650 174.962 176.600 0.021 0.000 0.972 278 E CA -0.928 55.511 56.400 0.065 0.000 0.782 278 E CB 4.257 34.044 29.700 0.145 0.000 1.229 278 E HN -0.254 8.234 8.360 0.081 -0.080 0.439 279 E N -0.868 119.329 120.200 -0.004 0.000 2.210 279 E HA -0.450 nan 4.350 nan 0.000 0.201 279 E C -1.331 175.235 176.600 -0.057 0.000 1.339 279 E CA 0.587 56.957 56.400 -0.049 0.000 0.699 279 E CB -1.197 28.436 29.700 -0.112 0.000 1.126 279 E HN 0.565 8.932 8.360 0.011 0.000 0.355 280 c N -0.642 117.927 118.600 -0.052 0.000 2.637 280 c HA 0.032 nan 4.570 nan 0.000 0.418 280 c C 0.121 174.188 174.090 -0.037 0.000 1.319 280 c CA 0.713 57.016 56.329 -0.044 0.000 1.949 280 c CB -0.153 42.324 42.510 -0.054 0.000 2.639 280 c HN 0.149 8.342 8.230 -0.062 0.000 0.594 281 S N 4.278 119.977 115.700 -0.001 0.000 2.566 281 S HA 0.385 nan 4.470 nan 0.000 0.324 281 S C -1.642 172.994 174.600 0.060 0.000 1.081 281 S CA -0.042 58.186 58.200 0.046 0.000 1.105 281 S CB 1.414 64.679 63.200 0.108 0.000 0.981 281 S HN 0.340 8.538 8.310 0.002 0.112 0.464 282 c N 5.262 123.902 118.600 0.066 0.000 2.529 282 c HA 1.021 nan 4.570 nan 0.000 0.329 282 c C -0.865 173.322 174.090 0.161 0.000 1.194 282 c CA -1.343 55.006 56.329 0.034 0.000 1.779 282 c CB 2.446 44.947 42.510 -0.015 0.000 2.322 282 c HN 0.851 9.128 8.230 0.077 0.000 0.500 283 Y N -0.767 119.561 120.300 0.047 0.000 2.829 283 Y HA 0.538 nan 4.550 nan 0.000 0.322 283 Y C -2.768 173.210 175.900 0.130 0.000 1.357 283 Y CA -2.128 56.055 58.100 0.139 0.000 1.081 283 Y CB 1.714 40.278 38.460 0.174 0.000 1.339 283 Y HN 1.203 9.131 8.280 -0.420 0.101 0.469 284 G N -2.242 106.758 108.800 0.333 0.000 2.731 284 G HA2 0.516 nan 3.960 nan 0.000 0.298 284 G HA3 0.516 nan 3.960 nan 0.000 0.298 284 G C -2.244 172.920 174.900 0.441 0.000 1.424 284 G CA -0.141 45.075 45.100 0.194 0.000 1.029 284 G HN -0.346 8.359 8.290 0.692 0.000 0.518 285 E N 1.944 122.382 120.200 0.397 0.000 2.433 285 E HA 0.519 nan 4.350 nan 0.000 0.278 285 E C -0.566 176.185 176.600 0.252 0.000 0.976 285 E CA -2.446 54.246 56.400 0.487 0.000 0.793 285 E CB 2.500 32.517 29.700 0.529 0.000 1.311 285 E HN -0.220 8.310 8.360 0.283 0.000 0.460 286 R N -0.106 120.515 120.500 0.202 0.000 3.225 286 R HA -0.524 nan 4.340 nan 0.000 0.245 286 R C -0.417 175.907 176.300 0.040 0.000 0.928 286 R CA 1.147 57.307 56.100 0.100 0.000 0.632 286 R CB -2.377 27.965 30.300 0.070 0.000 1.038 286 R HN 0.627 9.036 8.270 0.232 0.000 0.461 287 A N -5.189 117.632 122.820 0.001 0.000 2.869 287 A HA -0.491 nan 4.320 nan 0.000 0.280 287 A C -1.826 175.628 177.584 -0.218 0.000 1.458 287 A CA 1.218 53.098 52.037 -0.263 0.000 0.776 287 A CB -0.948 17.908 19.000 -0.240 0.000 1.028 287 A HN 0.188 8.379 8.150 0.106 0.022 0.547 288 E N -3.499 116.643 120.200 -0.096 0.000 2.343 288 E HA 0.566 nan 4.350 nan 0.000 0.278 288 E C -2.525 174.037 176.600 -0.064 0.000 0.910 288 E CA -1.275 55.084 56.400 -0.068 0.000 0.757 288 E CB 3.629 33.311 29.700 -0.029 0.000 1.218 288 E HN -0.638 7.676 8.360 -0.021 0.033 0.435 289 I N 3.687 124.208 120.570 -0.082 0.000 2.433 289 I HA 0.491 nan 4.170 nan 0.000 0.292 289 I C -1.563 174.438 176.117 -0.192 0.000 1.001 289 I CA -1.367 59.856 61.300 -0.129 0.000 1.119 289 I CB 3.316 41.275 38.000 -0.068 0.000 1.289 289 I HN 0.808 8.982 8.210 -0.061 0.000 0.438 290 T N 8.641 122.963 114.554 -0.386 0.000 2.864 290 T HA 0.572 nan 4.350 nan 0.000 0.299 290 T C -1.249 173.258 174.700 -0.321 0.000 1.011 290 T CA -0.621 61.246 62.100 -0.388 0.000 0.975 290 T CB 0.639 69.163 68.868 -0.575 0.000 0.962 290 T HN 0.810 8.664 8.240 -0.483 0.096 0.448 291 c N 7.753 126.263 118.600 -0.150 0.000 2.355 291 c HA 0.796 nan 4.570 nan 0.000 0.332 291 c C -0.743 173.318 174.090 -0.048 0.000 1.255 291 c CA -1.559 54.722 56.329 -0.081 0.000 1.792 291 c CB 1.268 43.740 42.510 -0.063 0.000 2.300 291 c HN 1.084 9.243 8.230 -0.119 0.000 0.515 292 T N 5.777 120.322 114.554 -0.016 0.000 2.791 292 T HA 0.609 nan 4.350 nan 0.000 0.288 292 T C -0.721 173.974 174.700 -0.007 0.000 0.999 292 T CA -0.038 62.056 62.100 -0.011 0.000 0.952 292 T CB 0.453 69.322 68.868 0.002 0.000 0.938 292 T HN 0.470 8.715 8.240 0.008 0.000 0.444 293 c N 6.523 125.112 118.600 -0.019 0.000 2.942 293 c HA 0.938 nan 4.570 nan 0.000 0.353 293 c C -1.845 172.249 174.090 0.006 0.000 2.933 293 c CA -2.288 54.034 56.329 -0.013 0.000 1.840 293 c CB 3.506 46.006 42.510 -0.016 0.000 2.833 293 c HN 0.769 8.980 8.230 -0.032 0.000 0.440 294 R N 0.967 121.489 120.500 0.037 0.000 2.500 294 R HA 0.201 nan 4.340 nan 0.000 0.299 294 R C -2.382 174.026 176.300 0.179 0.000 1.038 294 R CA -0.919 55.229 56.100 0.079 0.000 0.903 294 R CB 2.700 33.027 30.300 0.045 0.000 1.177 294 R HN 0.235 8.604 8.270 0.040 -0.074 0.455 295 D N 7.334 127.856 120.400 0.202 0.000 2.359 295 D HA -0.066 nan 4.640 nan 0.000 0.250 295 D C -0.566 175.848 176.300 0.191 0.000 1.264 295 D CA -0.311 53.868 54.000 0.299 0.000 0.911 295 D CB 0.047 41.029 40.800 0.303 0.000 1.056 295 D HN 0.337 8.803 8.370 0.160 0.000 0.499 296 N N 5.769 124.564 118.700 0.158 0.000 2.331 296 N HA -0.090 nan 4.740 nan 0.000 0.180 296 N C 1.234 176.741 175.510 -0.006 0.000 1.019 296 N CA 2.617 55.687 53.050 0.033 0.000 0.881 296 N CB 1.001 39.516 38.487 0.047 0.000 0.972 296 N HN -0.019 8.609 8.380 0.414 0.000 0.435 297 W N -3.780 117.262 121.300 -0.429 0.000 2.704 297 W HA 0.111 nan 4.660 nan 0.000 0.266 297 W C 1.312 177.762 176.519 -0.115 0.000 1.266 297 W CA 2.022 59.191 57.345 -0.292 0.000 1.377 297 W CB 0.607 29.828 29.460 -0.397 0.000 1.082 297 W HN -0.093 8.236 8.180 -0.046 -0.176 0.608 298 Q N -1.282 118.394 119.800 -0.207 0.000 2.506 298 Q HA 0.109 nan 4.340 nan 0.000 0.239 298 Q C -0.829 175.055 176.000 -0.193 0.000 0.782 298 Q CA 0.893 56.464 55.803 -0.387 0.000 0.972 298 Q CB 2.713 30.930 28.738 -0.868 0.000 1.304 298 Q HN -0.262 8.251 8.270 -0.089 -0.296 0.534 299 G N -3.239 105.518 108.800 -0.072 0.000 2.372 299 G HA2 0.145 nan 3.960 nan 0.000 0.283 299 G HA3 0.145 nan 3.960 nan 0.000 0.283 299 G C -0.519 174.416 174.900 0.059 0.000 1.177 299 G CA -0.589 44.513 45.100 0.002 0.000 0.842 299 G HN -0.269 8.392 8.290 -0.024 -0.385 0.503 300 S N 1.461 117.203 115.700 0.071 0.000 2.524 300 S HA 0.132 nan 4.470 nan 0.000 0.215 300 S C -1.054 173.595 174.600 0.081 0.000 0.986 300 S CA 0.755 59.008 58.200 0.089 0.000 0.911 300 S CB 1.244 64.517 63.200 0.121 0.000 0.805 300 S HN 0.158 8.507 8.310 0.065 0.000 0.501 301 N N -0.207 118.556 118.700 0.104 0.000 2.456 301 N HA 0.047 nan 4.740 nan 0.000 0.296 301 N C -0.809 174.837 175.510 0.227 0.000 1.102 301 N CA -1.107 52.008 53.050 0.107 0.000 0.924 301 N CB 1.365 39.898 38.487 0.076 0.000 1.186 301 N HN -0.581 7.812 8.380 0.109 0.052 0.492 302 R N -1.732 118.869 120.500 0.169 0.000 2.368 302 R HA 0.406 nan 4.340 nan 0.000 0.302 302 R C -1.836 174.515 176.300 0.086 0.000 1.002 302 R CA -3.010 53.166 56.100 0.126 0.000 0.929 302 R CB 0.587 30.908 30.300 0.036 0.000 1.073 302 R HN 0.430 8.768 8.270 0.113 0.000 0.464 303 P HA 0.419 nan 4.420 nan 0.000 0.281 303 P C -1.861 175.340 177.300 -0.165 0.000 1.249 303 P CA -0.707 62.165 63.100 -0.380 0.000 0.810 303 P CB 0.745 32.090 31.700 -0.591 0.000 1.008 304 V N 0.565 120.392 119.914 -0.145 0.000 2.588 304 V HA 0.578 nan 4.120 nan 0.000 0.304 304 V C -0.935 175.128 176.094 -0.052 0.000 1.042 304 V CA -0.939 61.320 62.300 -0.068 0.000 0.877 304 V CB 2.749 34.553 31.823 -0.032 0.000 0.996 304 V HN 0.607 8.558 8.190 -0.201 0.118 0.425 305 I N 6.473 127.024 120.570 -0.032 0.000 2.336 305 I HA 0.539 nan 4.170 nan 0.000 0.292 305 I C -1.978 174.138 176.117 -0.002 0.000 0.991 305 I CA -0.895 60.413 61.300 0.013 0.000 1.227 305 I CB 2.017 40.027 38.000 0.018 0.000 1.366 305 I HN 0.721 8.905 8.210 -0.042 0.000 0.466 306 R N 7.648 128.164 120.500 0.026 0.000 2.393 306 R HA 0.762 nan 4.340 nan 0.000 0.315 306 R C -2.009 174.323 176.300 0.053 0.000 0.952 306 R CA -1.418 54.685 56.100 0.004 0.000 0.842 306 R CB 2.063 32.360 30.300 -0.006 0.000 1.163 306 R HN 0.986 9.179 8.270 0.050 0.107 0.450 307 I N 6.146 126.737 120.570 0.035 0.000 2.493 307 I HA 0.511 nan 4.170 nan 0.000 0.298 307 I C -2.278 173.867 176.117 0.047 0.000 0.998 307 I CA -1.174 60.179 61.300 0.089 0.000 1.137 307 I CB 3.183 41.235 38.000 0.088 0.000 1.310 307 I HN 1.046 9.136 8.210 -0.013 0.112 0.445 308 D N 6.161 126.597 120.400 0.060 0.000 2.392 308 D HA 0.496 nan 4.640 nan 0.000 0.228 308 D C -1.400 174.905 176.300 0.008 0.000 1.074 308 D CA -3.411 50.587 54.000 -0.003 0.000 0.838 308 D CB 2.150 42.935 40.800 -0.024 0.000 1.067 308 D HN 0.430 8.859 8.370 0.100 0.000 0.511 309 P HA 0.001 nan 4.420 nan 0.000 0.231 309 P C -0.209 177.093 177.300 0.003 0.000 1.168 309 P CA 1.268 64.399 63.100 0.053 0.000 0.779 309 P CB 0.267 32.003 31.700 0.061 0.000 0.844 310 V N -0.522 119.369 119.914 -0.039 0.000 2.346 310 V HA -0.164 nan 4.120 nan 0.000 0.244 310 V C 0.825 176.874 176.094 -0.075 0.000 1.037 310 V CA 2.745 65.032 62.300 -0.020 0.000 1.029 310 V CB -0.623 31.196 31.823 -0.007 0.000 0.663 310 V HN -0.062 8.336 8.190 -0.082 -0.257 0.454 311 A N -3.682 119.082 122.820 -0.092 0.000 2.208 311 A HA 0.082 nan 4.320 nan 0.000 0.209 311 A C -0.199 177.261 177.584 -0.205 0.000 1.161 311 A CA -0.171 51.796 52.037 -0.117 0.000 0.782 311 A CB 0.500 19.451 19.000 -0.082 0.000 0.816 311 A HN -0.325 8.202 8.150 -0.076 -0.422 0.477 312 M N -3.825 115.595 119.600 -0.299 0.000 2.206 312 M HA -0.511 nan 4.480 nan 0.000 0.197 312 M C -1.394 174.652 176.300 -0.424 0.000 0.375 312 M CA 0.607 55.480 55.300 -0.712 0.000 0.410 312 M CB -3.114 28.874 32.600 -1.021 0.000 1.204 312 M HN -0.473 7.527 8.290 -0.205 0.167 0.932 313 T N -6.729 107.770 114.554 -0.092 0.000 2.916 313 T HA 0.552 nan 4.350 nan 0.000 0.292 313 T C -2.330 172.499 174.700 0.215 0.000 1.064 313 T CA -2.551 59.590 62.100 0.068 0.000 1.011 313 T CB 3.235 72.095 68.868 -0.013 0.000 1.152 313 T HN -0.500 7.708 8.240 -0.054 0.000 0.510 314 H N -3.720 115.389 119.070 0.064 0.000 2.977 314 H HA 0.868 nan 4.556 nan 0.000 0.350 314 H C -1.578 173.763 175.328 0.023 0.000 1.238 314 H CA -1.568 54.513 56.048 0.054 0.000 1.124 314 H CB 2.477 32.286 29.762 0.079 0.000 1.866 314 H HN -0.213 8.183 8.280 0.194 0.000 0.550 315 T N -0.209 114.335 114.554 -0.017 0.000 2.843 315 T HA 0.318 nan 4.350 nan 0.000 0.302 315 T C -2.515 172.199 174.700 0.024 0.000 1.232 315 T CA -1.068 60.964 62.100 -0.114 0.000 1.009 315 T CB 1.442 70.258 68.868 -0.087 0.000 1.254 315 T HN 0.785 9.079 8.240 0.090 0.000 0.504 316 S N 1.676 117.375 115.700 -0.002 0.000 2.671 316 S HA 0.952 nan 4.470 nan 0.000 0.299 316 S C -1.628 172.958 174.600 -0.023 0.000 1.116 316 S CA -1.203 56.997 58.200 -0.001 0.000 0.912 316 S CB 3.073 66.279 63.200 0.009 0.000 1.130 316 S HN 0.180 8.464 8.310 -0.043 0.000 0.501 317 Q N -0.749 119.013 119.800 -0.065 0.000 2.907 317 Q HA 0.471 nan 4.340 nan 0.000 0.310 317 Q C -2.351 173.584 176.000 -0.108 0.000 0.861 317 Q CA 0.172 55.969 55.803 -0.010 0.000 0.769 317 Q CB 4.245 32.996 28.738 0.022 0.000 1.465 317 Q HN 0.140 8.342 8.270 -0.112 0.000 0.449 318 Y N -2.086 118.230 120.300 0.027 0.000 2.631 318 Y HA 0.632 nan 4.550 nan 0.000 0.328 318 Y C 0.122 176.029 175.900 0.013 0.000 1.118 318 Y CA -1.362 56.752 58.100 0.024 0.000 1.206 318 Y CB 3.459 41.934 38.460 0.025 0.000 1.337 318 Y HN -0.262 8.174 8.280 0.261 0.000 0.515 319 I N 0.110 120.793 120.570 0.188 0.000 2.416 319 I HA -0.236 nan 4.170 nan 0.000 0.288 319 I C -0.303 175.859 176.117 0.076 0.000 1.051 319 I CA 0.301 61.657 61.300 0.093 0.000 1.375 319 I CB -0.105 37.923 38.000 0.047 0.000 1.407 319 I HN 0.218 8.554 8.210 0.210 0.000 0.516 320 c N 7.565 126.193 118.600 0.046 0.000 2.425 320 c HA -0.147 nan 4.570 nan 0.000 0.277 320 c C 0.334 174.410 174.090 -0.022 0.000 1.280 320 c CA 1.166 57.506 56.329 0.018 0.000 1.744 320 c CB -0.458 42.060 42.510 0.015 0.000 1.989 320 c HN 0.120 8.281 8.230 0.050 0.098 0.491 321 S N -0.239 115.441 115.700 -0.032 0.000 2.559 321 S HA -0.070 nan 4.470 nan 0.000 0.282 321 S C -0.961 173.574 174.600 -0.108 0.000 1.336 321 S CA -0.238 57.924 58.200 -0.064 0.000 1.037 321 S CB 1.103 64.266 63.200 -0.063 0.000 0.853 321 S HN -0.563 7.703 8.310 -0.016 0.035 0.523 322 P HA 0.106 nan 4.420 nan 0.000 0.255 322 P C -1.416 175.770 177.300 -0.191 0.000 1.248 322 P CA 0.202 63.172 63.100 -0.216 0.000 0.807 322 P CB 0.587 32.167 31.700 -0.199 0.000 1.150 323 V N 2.745 122.576 119.914 -0.138 0.000 2.359 323 V HA -0.205 nan 4.120 nan 0.000 0.248 323 V C -0.125 175.894 176.094 -0.124 0.000 1.091 323 V CA 0.727 62.953 62.300 -0.124 0.000 1.103 323 V CB -2.384 29.373 31.823 -0.110 0.000 1.176 323 V HN -0.806 7.251 8.190 -0.121 0.061 0.488 324 L N 8.316 129.457 121.223 -0.136 0.000 2.461 324 L HA 0.152 nan 4.340 nan 0.000 0.272 324 L C 0.753 177.573 176.870 -0.083 0.000 1.197 324 L CA 0.306 55.081 54.840 -0.109 0.000 0.836 324 L CB 0.736 42.728 42.059 -0.110 0.000 1.105 324 L HN -0.359 8.013 8.230 -0.148 -0.231 0.477 325 T N -2.882 111.635 114.554 -0.062 0.000 3.475 325 T HA 0.221 nan 4.350 nan 0.000 0.310 325 T C -0.849 173.827 174.700 -0.038 0.000 0.963 325 T CA -0.306 61.748 62.100 -0.076 0.000 0.985 325 T CB 0.486 69.284 68.868 -0.116 0.000 1.198 325 T HN 0.128 8.346 8.240 -0.037 0.000 0.508 326 D N 2.463 122.861 120.400 -0.003 0.000 2.567 326 D HA 0.298 nan 4.640 nan 0.000 0.275 326 D C -2.526 173.793 176.300 0.031 0.000 1.195 326 D CA -1.830 52.185 54.000 0.024 0.000 1.087 326 D CB 2.939 43.767 40.800 0.046 0.000 1.165 326 D HN -0.740 7.631 8.370 0.001 0.000 0.609 327 N N -3.304 115.427 118.700 0.053 0.000 2.999 327 N HA 0.180 nan 4.740 nan 0.000 0.244 327 N C -2.866 172.689 175.510 0.074 0.000 1.106 327 N CA -1.381 51.706 53.050 0.062 0.000 1.018 327 N CB 2.780 41.313 38.487 0.077 0.000 1.600 327 N HN 0.078 8.493 8.380 0.059 0.000 0.621 328 P HA 0.259 nan 4.420 nan 0.000 0.272 328 P C -1.745 175.582 177.300 0.044 0.000 1.230 328 P CA -0.087 63.044 63.100 0.052 0.000 0.788 328 P CB 0.630 32.358 31.700 0.047 0.000 0.949 329 R N -1.567 118.955 120.500 0.038 0.000 2.707 329 R HA 0.418 nan 4.340 nan 0.000 0.272 329 R C -2.441 173.882 176.300 0.039 0.000 1.011 329 R CA -2.555 53.569 56.100 0.040 0.000 0.893 329 R CB 1.295 31.611 30.300 0.026 0.000 1.233 329 R HN 0.112 8.404 8.270 0.036 0.000 0.464 330 P HA 0.025 nan 4.420 nan 0.000 0.275 330 P C -1.615 175.706 177.300 0.036 0.000 1.270 330 P CA -0.581 62.556 63.100 0.061 0.000 0.791 330 P CB 0.512 32.283 31.700 0.118 0.000 1.089 331 N N -1.112 117.604 118.700 0.026 0.000 2.482 331 N HA -0.080 nan 4.740 nan 0.000 0.260 331 N C -0.531 174.957 175.510 -0.037 0.000 1.236 331 N CA 0.429 53.476 53.050 -0.005 0.000 0.938 331 N CB 0.198 38.683 38.487 -0.003 0.000 1.128 331 N HN -0.035 8.367 8.380 0.038 0.000 0.448 332 D N 1.839 122.198 120.400 -0.069 0.000 2.502 332 D HA 0.055 nan 4.640 nan 0.000 0.249 332 D C -0.945 175.286 176.300 -0.114 0.000 1.188 332 D CA -0.673 53.256 54.000 -0.118 0.000 0.890 332 D CB 0.186 40.928 40.800 -0.096 0.000 1.140 332 D HN 0.181 8.517 8.370 -0.057 0.000 0.505 333 P HA 0.106 nan 4.420 nan 0.000 0.277 333 P C 0.202 177.432 177.300 -0.116 0.000 1.276 333 P CA -0.659 62.361 63.100 -0.134 0.000 0.788 333 P CB 1.309 32.882 31.700 -0.212 0.000 1.114 334 T N -5.596 108.914 114.554 -0.073 0.000 3.044 334 T HA -0.012 nan 4.350 nan 0.000 0.250 334 T C -1.023 173.640 174.700 -0.062 0.000 1.081 334 T CA 0.377 62.440 62.100 -0.061 0.000 1.040 334 T CB 0.600 69.446 68.868 -0.036 0.000 0.962 334 T HN 0.351 8.563 8.240 -0.047 0.000 0.506 335 V N 0.535 120.408 119.914 -0.068 0.000 2.925 335 V HA 0.618 nan 4.120 nan 0.000 0.311 335 V C -1.705 174.335 176.094 -0.090 0.000 1.104 335 V CA -0.755 61.511 62.300 -0.057 0.000 0.954 335 V CB 3.804 35.617 31.823 -0.016 0.000 1.022 335 V HN -0.637 7.516 8.190 -0.061 0.000 0.427 336 G N 3.154 111.904 108.800 -0.084 0.000 2.680 336 G HA2 0.502 nan 3.960 nan 0.000 0.290 336 G HA3 0.502 nan 3.960 nan 0.000 0.290 336 G C -2.164 172.731 174.900 -0.007 0.000 1.355 336 G CA -1.552 43.485 45.100 -0.104 0.000 0.903 336 G HN -0.205 8.051 8.290 -0.056 0.000 0.474 337 K N -0.457 119.961 120.400 0.031 0.000 2.322 337 K HA 0.132 nan 4.320 nan 0.000 0.283 337 K C -0.066 176.539 176.600 0.007 0.000 1.042 337 K CA -0.032 56.257 56.287 0.003 0.000 0.958 337 K CB -0.040 32.422 32.500 -0.064 0.000 0.984 337 K HN 0.104 8.401 8.250 0.079 0.000 0.473 338 c N 4.505 123.121 118.600 0.026 0.000 2.533 338 c HA 0.037 nan 4.570 nan 0.000 0.272 338 c C 0.443 174.610 174.090 0.127 0.000 1.371 338 c CA 1.121 57.492 56.329 0.070 0.000 1.758 338 c CB -0.067 42.473 42.510 0.050 0.000 1.972 338 c HN 0.687 8.927 8.230 0.017 0.000 0.522 339 N N -5.479 113.272 118.700 0.084 0.000 2.082 339 N HA 0.155 nan 4.740 nan 0.000 0.228 339 N C -2.364 173.198 175.510 0.087 0.000 1.341 339 N CA 0.258 53.395 53.050 0.145 0.000 0.873 339 N CB 2.157 40.696 38.487 0.087 0.000 1.137 339 N HN 0.060 8.452 8.380 0.021 0.000 0.505 340 D N -2.266 118.034 120.400 -0.167 0.000 2.552 340 D HA 0.353 nan 4.640 nan 0.000 0.239 340 D C -2.361 173.404 176.300 -0.891 0.000 1.139 340 D CA -2.183 51.610 54.000 -0.346 0.000 0.914 340 D CB 3.119 43.801 40.800 -0.196 0.000 1.461 340 D HN -0.701 7.534 8.370 -0.225 0.000 0.462 341 P HA -0.105 nan 4.420 nan 0.000 0.265 341 P C -1.607 175.479 177.300 -0.356 0.000 1.193 341 P CA 0.060 62.764 63.100 -0.659 0.000 0.765 341 P CB 0.289 31.754 31.700 -0.393 0.000 0.823 342 Y N 5.927 126.038 120.300 -0.315 0.000 2.436 342 Y HA 0.121 nan 4.550 nan 0.000 0.336 342 Y C -1.313 174.492 175.900 -0.157 0.000 1.049 342 Y CA -1.748 56.237 58.100 -0.191 0.000 1.294 342 Y CB 0.057 38.436 38.460 -0.134 0.000 1.179 342 Y HN 0.184 8.760 8.280 -0.133 -0.376 0.520 343 P HA 0.233 nan 4.420 nan 0.000 0.274 343 P C -0.984 176.155 177.300 -0.268 0.000 1.256 343 P CA -0.457 62.420 63.100 -0.372 0.000 0.795 343 P CB 0.937 32.414 31.700 -0.372 0.000 1.038 344 G N 0.116 108.829 108.800 -0.145 0.000 3.753 344 G HA2 -0.254 nan 3.960 nan 0.000 0.196 344 G HA3 -0.254 nan 3.960 nan 0.000 0.196 344 G C -1.040 173.844 174.900 -0.027 0.000 1.538 344 G CA 0.053 45.117 45.100 -0.059 0.000 1.040 344 G HN 0.326 8.531 8.290 -0.142 0.000 0.427 345 N N 2.019 120.711 118.700 -0.015 0.000 2.314 345 N HA 0.235 nan 4.740 nan 0.000 0.304 345 N C -1.946 173.557 175.510 -0.011 0.000 1.073 345 N CA -0.734 52.314 53.050 -0.002 0.000 0.822 345 N CB 2.468 40.967 38.487 0.020 0.000 1.280 345 N HN -0.287 8.087 8.380 -0.011 0.000 0.489 346 N N 1.232 119.934 118.700 0.003 0.000 2.314 346 N HA 0.121 nan 4.740 nan 0.000 0.304 346 N C -1.176 174.361 175.510 0.045 0.000 1.073 346 N CA -0.756 52.304 53.050 0.017 0.000 0.822 346 N CB 1.309 39.811 38.487 0.024 0.000 1.280 346 N HN 0.163 8.550 8.380 0.011 0.000 0.489 347 N N 0.057 118.802 118.700 0.074 0.000 2.727 347 N HA -0.555 nan 4.740 nan 0.000 0.251 347 N C -1.776 173.763 175.510 0.048 0.000 1.040 347 N CA 1.445 54.537 53.050 0.070 0.000 0.712 347 N CB -0.987 37.540 38.487 0.067 0.000 0.912 347 N HN 0.267 8.573 8.380 0.092 0.129 0.545 348 N N -3.099 115.631 118.700 0.051 0.000 3.545 348 N HA 0.108 nan 4.740 nan 0.000 0.227 348 N C -2.547 173.003 175.510 0.066 0.000 1.380 348 N CA -0.284 52.800 53.050 0.057 0.000 0.892 348 N CB 2.058 40.575 38.487 0.051 0.000 1.441 348 N HN 0.425 8.836 8.380 0.051 0.000 0.497 349 G N -1.800 107.048 108.800 0.080 0.000 2.336 349 G HA2 0.108 nan 3.960 nan 0.000 0.286 349 G HA3 0.108 nan 3.960 nan 0.000 0.286 349 G C -3.795 171.169 174.900 0.106 0.000 1.269 349 G CA 0.347 45.496 45.100 0.083 0.000 0.873 349 G HN -0.040 8.302 8.290 0.087 0.000 0.494 350 V N -1.839 118.121 119.914 0.078 0.000 3.147 350 V HA 0.361 nan 4.120 nan 0.000 0.299 350 V C -2.465 173.565 176.094 -0.106 0.000 1.302 350 V CA -2.073 60.276 62.300 0.081 0.000 1.015 350 V CB 4.302 36.230 31.823 0.173 0.000 1.086 350 V HN 0.190 8.619 8.190 0.051 -0.208 0.437 351 K N 4.526 124.645 120.400 -0.468 0.000 2.368 351 K HA 0.113 nan 4.320 nan 0.000 0.282 351 K C -1.078 175.452 176.600 -0.117 0.000 1.035 351 K CA 0.935 56.949 56.287 -0.455 0.000 0.973 351 K CB 1.194 33.121 32.500 -0.955 0.000 0.957 351 K HN 0.381 8.079 8.250 -0.921 0.000 0.474 352 G N 2.637 111.422 108.800 -0.027 0.000 2.975 352 G HA2 0.367 nan 3.960 nan 0.000 0.291 352 G HA3 0.367 nan 3.960 nan 0.000 0.291 352 G C -2.780 172.205 174.900 0.141 0.000 1.334 352 G CA -1.437 43.710 45.100 0.078 0.000 0.843 352 G HN -0.013 8.246 8.290 -0.052 0.000 0.548 353 F N -6.329 113.588 119.950 -0.054 0.000 2.779 353 F HA 0.525 nan 4.527 nan 0.000 0.316 353 F C -2.713 173.049 175.800 -0.064 0.000 1.164 353 F CA -2.094 55.861 58.000 -0.073 0.000 0.924 353 F CB 3.038 41.978 39.000 -0.099 0.000 1.348 353 F HN -0.055 8.108 8.300 -0.229 0.000 0.467 354 S N -2.112 113.425 115.700 -0.271 0.000 2.596 354 S HA 0.435 nan 4.470 nan 0.000 0.270 354 S C -2.004 172.561 174.600 -0.058 0.000 1.155 354 S CA -0.885 57.163 58.200 -0.252 0.000 0.827 354 S CB 3.024 66.155 63.200 -0.116 0.000 1.130 354 S HN -0.302 8.010 8.310 0.004 0.000 0.467 355 Y N -1.200 119.212 120.300 0.187 0.000 2.326 355 Y HA 0.289 nan 4.550 nan 0.000 0.331 355 Y C -1.225 174.823 175.900 0.247 0.000 0.962 355 Y CA -0.733 57.495 58.100 0.214 0.000 1.167 355 Y CB 3.185 41.743 38.460 0.163 0.000 1.148 355 Y HN 0.200 8.644 8.280 0.272 0.000 0.463 356 L N 4.801 126.259 121.223 0.392 0.000 2.337 356 L HA 0.291 nan 4.340 nan 0.000 0.269 356 L C -1.568 175.461 176.870 0.265 0.000 1.018 356 L CA -0.529 54.470 54.840 0.266 0.000 0.876 356 L CB 0.099 42.269 42.059 0.185 0.000 1.236 356 L HN 0.397 8.951 8.230 0.540 0.000 0.436 357 D N 2.351 122.889 120.400 0.230 0.000 2.940 357 D HA 0.256 nan 4.640 nan 0.000 0.366 357 D C -0.090 176.294 176.300 0.139 0.000 1.446 357 D CA -0.895 53.224 54.000 0.199 0.000 0.780 357 D CB 1.410 42.347 40.800 0.228 0.000 1.206 357 D HN 0.422 8.925 8.370 0.222 0.000 0.454 358 G N 0.284 109.150 108.800 0.110 0.000 2.552 358 G HA2 -0.439 nan 3.960 nan 0.000 0.267 358 G HA3 -0.439 nan 3.960 nan 0.000 0.267 358 G C -0.430 174.505 174.900 0.059 0.000 1.174 358 G CA 1.010 46.155 45.100 0.074 0.000 0.955 358 G HN -0.499 7.861 8.290 0.117 0.000 0.546 359 V N -0.710 119.234 119.914 0.051 0.000 2.970 359 V HA -0.021 nan 4.120 nan 0.000 0.260 359 V C 0.477 176.603 176.094 0.053 0.000 1.100 359 V CA 1.689 64.009 62.300 0.034 0.000 1.122 359 V CB -0.335 31.507 31.823 0.032 0.000 0.721 359 V HN 0.303 8.524 8.190 0.052 0.000 0.483 360 N N 0.065 118.827 118.700 0.104 0.000 2.920 360 N HA 0.100 nan 4.740 nan 0.000 0.310 360 N C -1.566 174.108 175.510 0.273 0.000 1.384 360 N CA -0.813 52.346 53.050 0.182 0.000 1.083 360 N CB -0.252 38.324 38.487 0.147 0.000 1.389 360 N HN -0.408 7.876 8.380 0.101 0.157 0.521 361 T N 3.190 117.859 114.554 0.192 0.000 2.792 361 T HA 0.374 nan 4.350 nan 0.000 0.280 361 T C -2.104 172.692 174.700 0.160 0.000 0.990 361 T CA -0.004 62.232 62.100 0.226 0.000 0.960 361 T CB 1.618 70.552 68.868 0.109 0.000 0.939 361 T HN -0.728 7.487 8.240 0.064 0.064 0.439 362 W N 4.577 125.987 121.300 0.182 0.000 2.781 362 W HA 0.808 nan 4.660 nan 0.000 0.345 362 W C -1.721 174.803 176.519 0.008 0.000 1.085 362 W CA -1.553 55.890 57.345 0.163 0.000 1.198 362 W CB 3.958 33.644 29.460 0.377 0.000 1.423 362 W HN 0.700 9.238 8.180 0.597 0.000 0.532 363 L N -0.652 120.634 121.223 0.105 0.000 2.438 363 L HA 0.662 nan 4.340 nan 0.000 0.270 363 L C -1.050 175.650 176.870 -0.283 0.000 0.972 363 L CA -1.026 53.712 54.840 -0.170 0.000 0.831 363 L CB 3.087 45.056 42.059 -0.151 0.000 1.273 363 L HN 0.938 9.151 8.230 0.153 0.109 0.405 364 G N 1.203 109.657 108.800 -0.577 0.000 2.389 364 G HA2 0.710 nan 3.960 nan 0.000 0.317 364 G HA3 0.710 nan 3.960 nan 0.000 0.317 364 G C -1.767 172.809 174.900 -0.540 0.000 1.137 364 G CA -0.713 44.067 45.100 -0.534 0.000 0.870 364 G HN -0.055 7.711 8.290 -0.872 0.000 0.496 365 R N 0.064 120.059 120.500 -0.842 0.000 2.690 365 R HA 0.344 nan 4.340 nan 0.000 0.269 365 R C -1.221 174.694 176.300 -0.642 0.000 1.037 365 R CA -1.537 54.229 56.100 -0.557 0.000 0.877 365 R CB 2.406 32.536 30.300 -0.282 0.000 1.255 365 R HN 0.352 7.977 8.270 -1.075 0.000 0.467 366 T N -2.513 111.902 114.554 -0.231 0.000 2.934 366 T HA 0.013 nan 4.350 nan 0.000 0.306 366 T C 1.254 175.895 174.700 -0.098 0.000 1.042 366 T CA 0.093 62.151 62.100 -0.070 0.000 1.145 366 T CB -0.107 68.797 68.868 0.061 0.000 0.982 366 T HN 0.392 8.573 8.240 -0.098 0.000 0.544 367 I N 4.807 125.342 120.570 -0.058 0.000 2.202 367 I HA -0.385 nan 4.170 nan 0.000 0.242 367 I C 0.336 176.440 176.117 -0.021 0.000 1.091 367 I CA 3.037 64.311 61.300 -0.044 0.000 1.368 367 I CB 0.381 38.369 38.000 -0.020 0.000 1.058 367 I HN -0.028 8.060 8.210 -0.022 0.109 0.410 368 S N -1.591 114.111 115.700 0.004 0.000 2.560 368 S HA -0.131 nan 4.470 nan 0.000 0.284 368 S C 0.865 175.479 174.600 0.022 0.000 1.327 368 S CA 0.388 58.599 58.200 0.018 0.000 1.055 368 S CB 1.240 64.468 63.200 0.045 0.000 0.868 368 S HN -0.784 7.592 8.310 0.014 -0.057 0.506 369 I N 0.001 120.583 120.570 0.020 0.000 3.860 369 I HA 0.267 nan 4.170 nan 0.000 0.319 369 I C -0.824 175.317 176.117 0.039 0.000 1.279 369 I CA 0.763 62.076 61.300 0.022 0.000 1.220 369 I CB 0.228 38.235 38.000 0.011 0.000 1.027 369 I HN 0.389 8.608 8.210 0.016 0.000 0.428 370 A N 0.045 122.895 122.820 0.050 0.000 1.970 370 A HA 0.244 nan 4.320 nan 0.000 0.204 370 A C 0.045 177.684 177.584 0.092 0.000 1.325 370 A CA 0.946 53.020 52.037 0.062 0.000 0.767 370 A CB 0.700 19.732 19.000 0.055 0.000 0.949 370 A HN -0.288 7.832 8.150 0.048 0.059 0.481 371 S N -1.199 114.577 115.700 0.127 0.000 2.718 371 S HA 0.270 nan 4.470 nan 0.000 0.300 371 S C -1.226 173.501 174.600 0.210 0.000 1.117 371 S CA -1.319 57.002 58.200 0.202 0.000 1.002 371 S CB 1.634 65.038 63.200 0.340 0.000 1.092 371 S HN -0.525 7.850 8.310 0.109 0.000 0.542 372 R N 1.513 122.168 120.500 0.260 0.000 2.893 372 R HA -0.035 nan 4.340 nan 0.000 0.243 372 R C -1.185 175.352 176.300 0.396 0.000 1.481 372 R CA -0.002 56.264 56.100 0.277 0.000 1.250 372 R CB -0.880 29.562 30.300 0.237 0.000 1.213 372 R HN 0.440 8.862 8.270 0.254 0.000 0.609 373 S N 1.626 117.490 115.700 0.274 0.000 2.541 373 S HA 0.542 nan 4.470 nan 0.000 0.280 373 S C -0.920 173.746 174.600 0.110 0.000 1.112 373 S CA -0.392 57.911 58.200 0.173 0.000 0.925 373 S CB 3.464 66.669 63.200 0.008 0.000 1.067 373 S HN -0.407 8.006 8.310 0.202 0.018 0.479 374 G N 4.367 113.225 108.800 0.096 0.000 2.856 374 G HA2 -0.387 nan 3.960 nan 0.000 0.674 374 G HA3 -0.387 nan 3.960 nan 0.000 0.674 374 G C -3.246 171.778 174.900 0.206 0.000 1.519 374 G CA 0.151 45.317 45.100 0.110 0.000 0.940 374 G HN 0.626 8.965 8.290 0.081 0.000 0.564 375 Y N 1.021 121.380 120.300 0.098 0.000 2.482 375 Y HA 0.467 nan 4.550 nan 0.000 0.334 375 Y C -2.575 173.386 175.900 0.102 0.000 1.091 375 Y CA -0.953 57.209 58.100 0.103 0.000 1.027 375 Y CB 4.155 42.706 38.460 0.151 0.000 1.306 375 Y HN 0.155 8.475 8.280 0.219 0.092 0.446 376 E N 2.939 122.945 120.200 -0.324 0.000 2.383 376 E HA 0.708 nan 4.350 nan 0.000 0.275 376 E C -2.053 174.441 176.600 -0.177 0.000 0.918 376 E CA -2.041 54.311 56.400 -0.081 0.000 0.764 376 E CB 4.130 33.794 29.700 -0.060 0.000 1.252 376 E HN 0.860 8.711 8.360 -0.849 0.000 0.449 377 M N -0.162 119.473 119.600 0.058 0.000 2.404 377 M HA 0.770 nan 4.480 nan 0.000 0.338 377 M C -1.390 175.065 176.300 0.258 0.000 1.150 377 M CA -1.906 53.474 55.300 0.134 0.000 1.016 377 M CB 2.491 35.218 32.600 0.211 0.000 1.672 377 M HN 0.917 9.200 8.290 0.168 0.107 0.448 378 L N 0.323 121.638 121.223 0.154 0.000 2.431 378 L HA 0.603 nan 4.340 nan 0.000 0.266 378 L C -2.108 174.565 176.870 -0.329 0.000 0.978 378 L CA -0.871 53.926 54.840 -0.071 0.000 0.822 378 L CB 3.918 45.916 42.059 -0.101 0.000 1.310 378 L HN 0.929 9.145 8.230 0.150 0.104 0.409 379 K N 4.058 124.013 120.400 -0.742 0.000 2.292 379 K HA 0.424 nan 4.320 nan 0.000 0.270 379 K C -1.958 174.355 176.600 -0.479 0.000 1.062 379 K CA -0.576 55.078 56.287 -1.056 0.000 0.916 379 K CB 1.151 32.785 32.500 -1.443 0.000 1.166 379 K HN 0.716 8.615 8.250 -0.585 0.000 0.458 380 V N 8.043 127.767 119.914 -0.315 0.000 2.327 380 V HA 0.326 nan 4.120 nan 0.000 0.272 380 V C -2.421 173.602 176.094 -0.118 0.000 1.019 380 V CA -3.600 58.594 62.300 -0.176 0.000 0.814 380 V CB 0.750 32.495 31.823 -0.131 0.000 1.040 380 V HN 0.183 8.191 8.190 -0.304 0.000 0.440 381 P HA 0.009 nan 4.420 nan 0.000 0.263 381 P C -0.864 176.421 177.300 -0.025 0.000 1.195 381 P CA 0.464 63.533 63.100 -0.051 0.000 0.762 381 P CB -0.111 31.564 31.700 -0.042 0.000 0.799 382 N N 0.866 119.566 118.700 0.000 0.000 2.747 382 N HA -0.480 nan 4.740 nan 0.000 0.249 382 N C 1.067 176.578 175.510 0.002 0.000 1.107 382 N CA 1.311 54.368 53.050 0.011 0.000 0.707 382 N CB -1.849 36.643 38.487 0.008 0.000 1.054 382 N HN 0.482 8.869 8.380 0.011 0.000 0.555 383 A N -0.863 121.954 122.820 -0.006 0.000 1.954 383 A HA -0.427 nan 4.320 nan 0.000 0.222 383 A C 1.285 178.872 177.584 0.006 0.000 1.199 383 A CA 3.561 55.591 52.037 -0.011 0.000 0.657 383 A CB -0.454 18.536 19.000 -0.016 0.000 0.823 383 A HN -0.314 7.782 8.150 -0.011 0.048 0.463 384 L N -5.666 115.571 121.223 0.024 0.000 2.083 384 L HA -0.247 nan 4.340 nan 0.000 0.209 384 L C 1.858 178.747 176.870 0.031 0.000 1.083 384 L CA 2.401 57.261 54.840 0.034 0.000 0.752 384 L CB -0.087 41.999 42.059 0.044 0.000 0.899 384 L HN 0.000 8.195 8.230 0.030 0.053 0.433 385 T N -7.585 106.983 114.554 0.023 0.000 2.966 385 T HA 0.076 nan 4.350 nan 0.000 0.254 385 T C -0.059 174.647 174.700 0.012 0.000 0.961 385 T CA -0.090 62.023 62.100 0.021 0.000 0.915 385 T CB 1.615 70.496 68.868 0.022 0.000 1.186 385 T HN -0.170 8.053 8.240 0.020 0.029 0.505 386 D N 4.051 124.453 120.400 0.004 0.000 2.428 386 D HA 0.136 nan 4.640 nan 0.000 0.221 386 D C -0.689 175.603 176.300 -0.014 0.000 1.123 386 D CA -1.150 52.847 54.000 -0.005 0.000 0.869 386 D CB 1.053 41.848 40.800 -0.009 0.000 1.032 386 D HN -0.157 8.216 8.370 0.004 0.000 0.506 387 D N 4.533 124.926 120.400 -0.012 0.000 2.323 387 D HA -0.104 nan 4.640 nan 0.000 0.239 387 D C 0.209 176.488 176.300 -0.034 0.000 1.129 387 D CA 0.582 54.570 54.000 -0.021 0.000 0.865 387 D CB -0.424 40.370 40.800 -0.011 0.000 0.913 387 D HN 0.310 8.675 8.370 -0.007 0.000 0.517 388 K N -1.826 118.554 120.400 -0.033 0.000 2.483 388 K HA 0.144 nan 4.320 nan 0.000 0.206 388 K C -0.378 176.195 176.600 -0.045 0.000 1.086 388 K CA -0.921 55.342 56.287 -0.039 0.000 1.052 388 K CB 1.500 33.983 32.500 -0.029 0.000 0.904 388 K HN -0.635 7.738 8.250 -0.027 -0.139 0.557 389 S N 0.919 116.591 115.700 -0.047 0.000 2.564 389 S HA -0.075 nan 4.470 nan 0.000 0.278 389 S C -1.428 173.132 174.600 -0.066 0.000 1.333 389 S CA 1.278 59.446 58.200 -0.052 0.000 1.048 389 S CB 0.918 64.088 63.200 -0.049 0.000 0.900 389 S HN -0.684 7.600 8.310 -0.044 0.000 0.505 390 K N 1.919 122.278 120.400 -0.068 0.000 2.512 390 K HA 0.354 nan 4.320 nan 0.000 0.263 390 K C -2.806 173.744 176.600 -0.085 0.000 0.966 390 K CA -3.087 53.155 56.287 -0.075 0.000 0.851 390 K CB 1.368 33.830 32.500 -0.064 0.000 1.395 390 K HN 0.160 8.372 8.250 -0.063 0.000 0.440 391 P HA 0.026 nan 4.420 nan 0.000 0.268 391 P C -0.527 176.711 177.300 -0.104 0.000 1.205 391 P CA 0.237 63.265 63.100 -0.119 0.000 0.771 391 P CB 0.352 31.988 31.700 -0.106 0.000 0.858 392 T N -2.338 112.136 114.554 -0.134 0.000 3.044 392 T HA 0.107 nan 4.350 nan 0.000 0.260 392 T C -0.177 174.477 174.700 -0.076 0.000 1.019 392 T CA -0.885 61.160 62.100 -0.092 0.000 0.921 392 T CB 0.675 69.494 68.868 -0.081 0.000 1.053 392 T HN 0.623 8.750 8.240 -0.188 0.000 0.533 393 Q N -0.817 118.912 119.800 -0.117 0.000 2.903 393 Q HA 0.099 nan 4.340 nan 0.000 0.277 393 Q C -2.628 173.336 176.000 -0.060 0.000 0.933 393 Q CA 0.579 56.362 55.803 -0.033 0.000 0.822 393 Q CB 2.752 31.522 28.738 0.053 0.000 1.693 393 Q HN -0.566 7.597 8.270 -0.177 0.000 0.447 394 G N -0.148 108.746 108.800 0.156 0.000 2.660 394 G HA2 0.538 nan 3.960 nan 0.000 0.290 394 G HA3 0.538 nan 3.960 nan 0.000 0.290 394 G C -2.944 172.200 174.900 0.406 0.000 1.432 394 G CA 0.581 45.832 45.100 0.252 0.000 0.807 394 G HN -0.072 8.350 8.290 0.221 0.000 0.485 395 Q N -1.663 118.389 119.800 0.420 0.000 2.313 395 Q HA 0.200 nan 4.340 nan 0.000 0.260 395 Q C -1.883 174.311 176.000 0.323 0.000 0.972 395 Q CA -0.263 55.784 55.803 0.406 0.000 0.886 395 Q CB 3.787 32.856 28.738 0.552 0.000 1.373 395 Q HN 0.487 8.990 8.270 0.387 0.000 0.416 396 T N 7.830 122.550 114.554 0.277 0.000 2.749 396 T HA 0.297 nan 4.350 nan 0.000 0.295 396 T C -0.662 174.238 174.700 0.333 0.000 0.936 396 T CA 0.726 62.975 62.100 0.250 0.000 1.060 396 T CB 0.188 69.165 68.868 0.181 0.000 0.904 396 T HN 0.376 8.771 8.240 0.259 0.000 0.500 397 I N 5.026 125.828 120.570 0.387 0.000 2.628 397 I HA 0.170 nan 4.170 nan 0.000 0.255 397 I C -0.550 175.818 176.117 0.419 0.000 1.119 397 I CA -0.234 61.361 61.300 0.493 0.000 1.448 397 I CB 0.838 39.176 38.000 0.563 0.000 1.133 397 I HN 0.265 8.590 8.210 0.364 0.104 0.438 398 V N -3.061 117.048 119.914 0.324 0.000 2.760 398 V HA 0.348 nan 4.120 nan 0.000 0.309 398 V C -1.148 175.027 176.094 0.135 0.000 1.077 398 V CA -1.240 61.191 62.300 0.220 0.000 0.910 398 V CB 3.177 35.149 31.823 0.249 0.000 1.008 398 V HN -0.450 7.948 8.190 0.347 0.000 0.424 399 L N 3.922 125.178 121.223 0.055 0.000 2.464 399 L HA 0.097 nan 4.340 nan 0.000 0.264 399 L C 0.504 177.362 176.870 -0.020 0.000 1.199 399 L CA 0.228 55.076 54.840 0.014 0.000 0.818 399 L CB 0.501 42.546 42.059 -0.023 0.000 1.102 399 L HN -0.158 8.389 8.230 0.027 -0.301 0.473 400 N N 1.223 119.901 118.700 -0.037 0.000 2.223 400 N HA -0.238 nan 4.740 nan 0.000 0.185 400 N C 0.676 176.086 175.510 -0.166 0.000 1.016 400 N CA 2.946 55.954 53.050 -0.071 0.000 0.863 400 N CB -0.128 38.325 38.487 -0.057 0.000 0.983 400 N HN 0.419 8.783 8.380 -0.026 0.000 0.429 401 T N -8.555 105.896 114.554 -0.172 0.000 3.113 401 T HA -0.105 nan 4.350 nan 0.000 0.263 401 T C 0.475 174.958 174.700 -0.361 0.000 1.143 401 T CA 0.303 62.247 62.100 -0.260 0.000 1.090 401 T CB -0.809 67.957 68.868 -0.170 0.000 0.922 401 T HN -0.330 7.831 8.240 -0.117 0.008 0.521 402 D N 2.468 122.709 120.400 -0.265 0.000 2.217 402 D HA 0.298 nan 4.640 nan 0.000 0.248 402 D C -1.206 174.971 176.300 -0.205 0.000 1.008 402 D CA -0.797 53.064 54.000 -0.232 0.000 0.914 402 D CB 2.303 43.075 40.800 -0.048 0.000 1.182 402 D HN 0.026 8.114 8.370 -0.168 0.181 0.451 403 W N -0.830 120.503 121.300 0.056 0.000 2.261 403 W HA 0.052 nan 4.660 nan 0.000 0.323 403 W C -0.372 176.206 176.519 0.098 0.000 1.243 403 W CA -0.400 56.984 57.345 0.065 0.000 1.210 403 W CB 1.010 30.495 29.460 0.042 0.000 1.149 403 W HN 0.122 8.349 8.180 0.079 0.000 0.562 404 S N 0.314 116.263 115.700 0.415 0.000 3.565 404 S HA 0.477 nan 4.470 nan 0.000 0.242 404 S C -0.816 173.948 174.600 0.273 0.000 1.023 404 S CA -1.271 57.117 58.200 0.314 0.000 1.300 404 S CB 2.643 66.049 63.200 0.343 0.000 1.198 404 S HN 0.209 8.819 8.310 0.500 0.000 0.697 405 G N -1.020 107.946 108.800 0.278 0.000 2.513 405 G HA2 -0.017 nan 3.960 nan 0.000 0.182 405 G HA3 -0.017 nan 3.960 nan 0.000 0.182 405 G C -1.841 173.291 174.900 0.387 0.000 1.190 405 G CA -0.089 45.174 45.100 0.272 0.000 0.987 405 G HN -0.219 8.255 8.290 0.308 0.000 0.479 406 Y N 2.028 122.427 120.300 0.165 0.000 2.546 406 Y HA -0.017 nan 4.550 nan 0.000 0.351 406 Y C -0.247 175.718 175.900 0.109 0.000 1.266 406 Y CA -0.796 57.406 58.100 0.171 0.000 1.487 406 Y CB 0.262 38.851 38.460 0.215 0.000 1.365 406 Y HN -0.538 8.242 8.280 0.380 -0.272 0.642 407 S N -2.109 113.664 115.700 0.121 0.000 2.550 407 S HA 0.633 nan 4.470 nan 0.000 0.270 407 S C -1.730 172.664 174.600 -0.344 0.000 1.145 407 S CA -0.764 57.277 58.200 -0.264 0.000 0.852 407 S CB 3.820 66.986 63.200 -0.057 0.000 1.119 407 S HN 0.076 8.453 8.310 0.112 0.000 0.465 408 G N -0.965 107.262 108.800 -0.955 0.000 2.646 408 G HA2 0.320 nan 3.960 nan 0.000 0.291 408 G HA3 0.320 nan 3.960 nan 0.000 0.291 408 G C -2.878 171.746 174.900 -0.460 0.000 1.445 408 G CA -0.102 44.739 45.100 -0.432 0.000 0.814 408 G HN -0.154 7.317 8.290 -1.365 0.000 0.495 409 S N -0.456 115.190 115.700 -0.091 0.000 2.578 409 S HA 0.777 nan 4.470 nan 0.000 0.283 409 S C -0.802 174.022 174.600 0.374 0.000 1.195 409 S CA -1.084 57.128 58.200 0.021 0.000 1.050 409 S CB 1.617 64.845 63.200 0.047 0.000 1.012 409 S HN 0.045 8.387 8.310 0.054 0.000 0.511 410 F N -2.033 117.992 119.950 0.125 0.000 2.668 410 F HA 0.580 nan 4.527 nan 0.000 0.309 410 F C -2.603 173.205 175.800 0.014 0.000 1.117 410 F CA -1.388 56.692 58.000 0.133 0.000 0.951 410 F CB 2.692 41.777 39.000 0.141 0.000 1.323 410 F HN 0.073 8.473 8.300 0.167 0.000 0.451 411 M N -1.704 117.770 119.600 -0.210 0.000 2.433 411 M HA 0.241 nan 4.480 nan 0.000 0.290 411 M C -1.839 174.114 176.300 -0.578 0.000 1.173 411 M CA -0.408 54.495 55.300 -0.661 0.000 0.905 411 M CB 4.564 36.617 32.600 -0.911 0.000 1.692 411 M HN -0.298 8.236 8.290 0.117 -0.174 0.462 412 D N 3.463 123.619 120.400 -0.407 0.000 2.508 412 D HA 0.034 nan 4.640 nan 0.000 0.224 412 D C 0.645 176.804 176.300 -0.236 0.000 1.171 412 D CA -1.525 52.414 54.000 -0.101 0.000 1.006 412 D CB -0.843 39.976 40.800 0.031 0.000 1.073 412 D HN 0.635 8.731 8.370 -0.456 0.000 0.513 413 Y N 2.877 123.022 120.300 -0.258 0.000 2.556 413 Y HA -0.261 nan 4.550 nan 0.000 0.290 413 Y C 0.901 176.447 175.900 -0.590 0.000 1.149 413 Y CA 2.193 59.891 58.100 -0.669 0.000 1.329 413 Y CB -0.410 37.338 38.460 -1.187 0.000 0.975 413 Y HN -0.421 7.746 8.280 -0.188 0.000 0.561 414 W N -4.645 116.744 121.300 0.149 0.000 3.132 414 W HA 0.061 nan 4.660 nan 0.000 0.364 414 W C -0.167 176.401 176.519 0.082 0.000 1.129 414 W CA -0.822 56.594 57.345 0.119 0.000 1.815 414 W CB 0.468 29.972 29.460 0.075 0.000 1.099 414 W HN -0.628 7.908 8.180 0.323 -0.162 0.605 415 A N 0.514 123.442 122.820 0.181 0.000 2.445 415 A HA 0.014 nan 4.320 nan 0.000 0.242 415 A C -1.341 176.302 177.584 0.097 0.000 1.075 415 A CA 0.073 52.182 52.037 0.121 0.000 0.777 415 A CB 0.982 20.019 19.000 0.061 0.000 1.013 415 A HN -0.118 7.938 8.150 0.120 0.165 0.493 416 E N 0.809 121.055 120.200 0.077 0.000 2.392 416 E HA -0.162 nan 4.350 nan 0.000 0.264 416 E C 0.257 176.874 176.600 0.028 0.000 1.024 416 E CA 0.507 56.940 56.400 0.054 0.000 0.903 416 E CB 0.056 29.782 29.700 0.045 0.000 0.963 416 E HN 0.272 8.677 8.360 0.076 0.000 0.432 417 G N 3.582 112.391 108.800 0.015 0.000 2.408 417 G HA2 -0.117 nan 3.960 nan 0.000 0.682 417 G HA3 -0.117 nan 3.960 nan 0.000 0.682 417 G C -0.950 173.928 174.900 -0.036 0.000 1.303 417 G CA -0.674 44.420 45.100 -0.011 0.000 0.966 417 G HN -0.021 8.282 8.290 0.022 0.000 0.560 418 E N -0.520 119.645 120.200 -0.059 0.000 2.340 418 E HA 0.150 nan 4.350 nan 0.000 0.194 418 E C -0.502 176.008 176.600 -0.150 0.000 0.996 418 E CA 0.794 57.143 56.400 -0.086 0.000 0.869 418 E CB 0.715 30.375 29.700 -0.068 0.000 0.835 418 E HN 0.364 8.694 8.360 -0.052 0.000 0.493 419 c N -5.333 113.173 118.600 -0.157 0.000 3.080 419 c HA 0.560 nan 4.570 nan 0.000 0.307 419 c C -1.038 172.951 174.090 -0.169 0.000 1.311 419 c CA -3.343 52.853 56.329 -0.220 0.000 1.533 419 c CB 2.466 44.892 42.510 -0.140 0.000 1.970 419 c HN -0.589 7.575 8.230 -0.111 0.000 0.467 420 Y N -0.157 120.091 120.300 -0.086 0.000 2.404 420 Y HA 0.008 nan 4.550 nan 0.000 0.344 420 Y C -0.655 175.116 175.900 -0.215 0.000 0.995 420 Y CA -1.480 56.529 58.100 -0.152 0.000 1.201 420 Y CB 0.493 38.886 38.460 -0.113 0.000 1.151 420 Y HN 0.785 8.885 8.280 -0.127 0.104 0.517 421 R N 6.131 126.573 120.500 -0.097 0.000 2.267 421 R HA 0.155 nan 4.340 nan 0.000 0.319 421 R C -1.187 174.897 176.300 -0.359 0.000 1.067 421 R CA -0.781 55.181 56.100 -0.231 0.000 0.936 421 R CB 0.467 30.645 30.300 -0.203 0.000 1.006 421 R HN 0.309 8.544 8.270 -0.058 0.000 0.452 422 A N 7.102 129.649 122.820 -0.456 0.000 2.401 422 A HA 0.203 nan 4.320 nan 0.000 0.259 422 A C -1.548 175.765 177.584 -0.452 0.000 1.103 422 A CA -0.158 51.507 52.037 -0.621 0.000 0.789 422 A CB 1.475 19.803 19.000 -1.118 0.000 1.035 422 A HN -0.033 7.839 8.150 -0.463 0.000 0.491 423 c N 0.214 118.505 118.600 -0.514 0.000 3.108 423 c HA 1.090 nan 4.570 nan 0.000 0.321 423 c C -1.808 172.119 174.090 -0.271 0.000 1.357 423 c CA -1.649 54.315 56.329 -0.610 0.000 1.562 423 c CB 3.815 45.353 42.510 -1.621 0.000 2.003 423 c HN 0.105 8.039 8.230 -0.494 0.000 0.460 424 F N -3.206 116.577 119.950 -0.277 0.000 2.770 424 F HA 0.865 nan 4.527 nan 0.000 0.313 424 F C -3.622 172.118 175.800 -0.099 0.000 1.154 424 F CA -1.376 56.403 58.000 -0.369 0.000 0.923 424 F CB 2.445 40.810 39.000 -1.058 0.000 1.301 424 F HN 0.964 9.041 8.300 -0.371 0.000 0.449 425 Y N -4.612 115.714 120.300 0.044 0.000 2.524 425 Y HA 0.772 nan 4.550 nan 0.000 0.347 425 Y C -2.628 173.281 175.900 0.015 0.000 1.005 425 Y CA -2.767 55.297 58.100 -0.059 0.000 1.025 425 Y CB 2.484 40.867 38.460 -0.127 0.000 1.275 425 Y HN 0.143 8.080 8.280 -0.572 0.000 0.460 426 V N 0.545 120.430 119.914 -0.048 0.000 2.495 426 V HA 0.395 nan 4.120 nan 0.000 0.298 426 V C -1.577 174.612 176.094 0.159 0.000 1.031 426 V CA -1.986 60.278 62.300 -0.060 0.000 0.871 426 V CB 1.485 33.191 31.823 -0.195 0.000 0.988 426 V HN 0.379 8.581 8.190 0.020 0.000 0.432 427 E N 6.395 126.738 120.200 0.239 0.000 2.289 427 E HA 0.252 nan 4.350 nan 0.000 0.278 427 E C -1.032 175.668 176.600 0.166 0.000 1.032 427 E CA -0.858 55.668 56.400 0.210 0.000 0.854 427 E CB 1.414 31.258 29.700 0.240 0.000 1.046 427 E HN 0.508 8.904 8.360 0.231 0.104 0.409 428 L N 7.932 129.241 121.223 0.144 0.000 2.321 428 L HA 0.273 nan 4.340 nan 0.000 0.272 428 L C -0.784 176.169 176.870 0.139 0.000 1.050 428 L CA -1.607 53.333 54.840 0.166 0.000 0.893 428 L CB -0.839 41.322 42.059 0.170 0.000 1.272 428 L HN -0.066 8.237 8.230 0.122 0.000 0.435 429 I N 5.631 126.269 120.570 0.114 0.000 2.588 429 I HA -0.072 nan 4.170 nan 0.000 0.283 429 I C -0.463 175.664 176.117 0.016 0.000 1.119 429 I CA 1.229 62.552 61.300 0.038 0.000 1.419 429 I CB 0.288 38.267 38.000 -0.036 0.000 1.394 429 I HN 0.299 8.595 8.210 0.144 0.000 0.562 430 R N 4.749 125.269 120.500 0.033 0.000 2.892 430 R HA 0.698 nan 4.340 nan 0.000 0.265 430 R C -0.377 175.855 176.300 -0.113 0.000 1.025 430 R CA -3.027 53.069 56.100 -0.006 0.000 0.982 430 R CB 2.100 32.499 30.300 0.165 0.000 1.185 430 R HN 0.661 8.856 8.270 0.071 0.118 0.484 431 G N 0.592 109.137 108.800 -0.424 0.000 2.499 431 G HA2 -0.455 nan 3.960 nan 0.000 0.232 431 G HA3 -0.455 nan 3.960 nan 0.000 0.232 431 G C -1.050 173.551 174.900 -0.497 0.000 1.251 431 G CA -0.394 44.289 45.100 -0.695 0.000 0.917 431 G HN 0.065 8.410 8.290 -0.391 -0.290 0.580 432 R N 1.297 121.542 120.500 -0.425 0.000 2.582 432 R HA 0.225 nan 4.340 nan 0.000 0.271 432 R C -0.149 175.993 176.300 -0.264 0.000 1.078 432 R CA -1.776 54.116 56.100 -0.347 0.000 1.127 432 R CB -0.579 29.534 30.300 -0.312 0.000 1.038 432 R HN 0.147 8.051 8.270 -0.432 0.106 0.500 433 P HA -0.066 nan 4.420 nan 0.000 0.218 433 P C 0.488 177.602 177.300 -0.311 0.000 1.152 433 P CA 2.257 65.206 63.100 -0.251 0.000 0.826 433 P CB 0.234 31.824 31.700 -0.183 0.000 0.790 434 K N -2.378 117.766 120.400 -0.427 0.000 2.439 434 K HA -0.121 nan 4.320 nan 0.000 0.197 434 K C 0.765 177.151 176.600 -0.356 0.000 1.041 434 K CA 0.643 56.647 56.287 -0.472 0.000 0.970 434 K CB -0.103 31.779 32.500 -1.030 0.000 0.773 434 K HN 0.121 8.078 8.250 -0.488 0.000 0.479 435 E N -0.700 119.266 120.200 -0.391 0.000 2.795 435 E HA 0.243 nan 4.350 nan 0.000 0.226 435 E C -0.954 175.411 176.600 -0.392 0.000 1.088 435 E CA -0.951 55.255 56.400 -0.324 0.000 0.812 435 E CB 0.401 29.902 29.700 -0.332 0.000 1.328 435 E HN -0.428 7.545 8.360 -0.446 0.119 0.410 436 D N 4.495 124.695 120.400 -0.333 0.000 2.182 436 D HA -0.298 nan 4.640 nan 0.000 0.201 436 D C 1.620 177.642 176.300 -0.463 0.000 0.986 436 D CA 3.569 57.328 54.000 -0.403 0.000 0.847 436 D CB -0.182 40.442 40.800 -0.293 0.000 0.942 436 D HN 0.525 8.738 8.370 -0.262 0.000 0.467 437 K N -3.988 116.216 120.400 -0.325 0.000 2.360 437 K HA -0.240 nan 4.320 nan 0.000 0.201 437 K C 0.104 176.530 176.600 -0.292 0.000 1.046 437 K CA 1.374 57.520 56.287 -0.236 0.000 0.940 437 K CB -0.055 32.370 32.500 -0.126 0.000 0.748 437 K HN 0.014 8.047 8.250 -0.279 0.051 0.465 438 V N -7.767 111.845 119.914 -0.504 0.000 2.881 438 V HA 0.351 nan 4.120 nan 0.000 0.316 438 V C -0.914 174.719 176.094 -0.768 0.000 1.070 438 V CA -3.129 58.824 62.300 -0.577 0.000 0.976 438 V CB 1.942 33.136 31.823 -1.047 0.000 1.038 438 V HN -0.964 6.801 8.190 -0.578 0.079 0.446 439 W N -0.296 120.825 121.300 -0.297 0.000 3.278 439 W HA 0.206 nan 4.660 nan 0.000 0.308 439 W C -1.018 175.459 176.519 -0.069 0.000 1.253 439 W CA 0.940 58.200 57.345 -0.141 0.000 1.759 439 W CB 0.514 29.957 29.460 -0.029 0.000 1.093 439 W HN 0.302 8.520 8.180 0.064 0.000 0.648 440 W N -5.654 115.637 121.300 -0.015 0.000 2.703 440 W HA 0.637 nan 4.660 nan 0.000 0.359 440 W C -1.994 174.448 176.519 -0.128 0.000 1.168 440 W CA -2.299 55.012 57.345 -0.057 0.000 1.177 440 W CB 1.858 31.284 29.460 -0.057 0.000 1.434 440 W HN -1.013 6.711 8.180 -0.663 0.058 0.618 441 T N 2.316 117.095 114.554 0.374 0.000 2.965 441 T HA 0.502 nan 4.350 nan 0.000 0.306 441 T C -1.500 173.357 174.700 0.263 0.000 0.991 441 T CA -0.007 62.237 62.100 0.241 0.000 1.001 441 T CB 1.103 69.995 68.868 0.039 0.000 0.984 441 T HN -0.146 8.296 8.240 0.337 0.000 0.446 442 S N 4.597 120.495 115.700 0.329 0.000 2.921 442 S HA 0.731 nan 4.470 nan 0.000 0.315 442 S C -2.014 172.629 174.600 0.072 0.000 1.087 442 S CA -2.398 55.847 58.200 0.075 0.000 0.877 442 S CB 1.766 64.874 63.200 -0.153 0.000 1.340 442 S HN 0.342 8.948 8.310 0.494 0.000 0.622 443 N N -2.436 116.277 118.700 0.023 0.000 3.046 443 N HA 0.325 nan 4.740 nan 0.000 0.243 443 N C -2.253 173.282 175.510 0.042 0.000 1.452 443 N CA -0.192 52.886 53.050 0.048 0.000 0.882 443 N CB 3.356 41.867 38.487 0.041 0.000 1.425 443 N HN 0.126 8.490 8.380 -0.027 0.000 0.517 444 S N -1.694 114.050 115.700 0.073 0.000 2.823 444 S HA 0.521 nan 4.470 nan 0.000 0.316 444 S C -1.400 173.240 174.600 0.067 0.000 1.116 444 S CA -2.245 56.003 58.200 0.081 0.000 0.911 444 S CB 2.542 65.807 63.200 0.108 0.000 1.276 444 S HN -0.003 8.361 8.310 0.090 0.000 0.565 445 I N -1.354 119.245 120.570 0.049 0.000 2.828 445 I HA 0.623 nan 4.170 nan 0.000 0.302 445 I C -2.171 173.952 176.117 0.010 0.000 1.101 445 I CA -0.964 60.311 61.300 -0.042 0.000 1.031 445 I CB 4.055 41.833 38.000 -0.370 0.000 1.231 445 I HN 0.069 8.774 8.210 0.093 -0.440 0.427 446 V N 4.538 124.449 119.914 -0.005 0.000 2.638 446 V HA 0.644 nan 4.120 nan 0.000 0.306 446 V C -2.589 173.445 176.094 -0.101 0.000 1.052 446 V CA -1.976 60.297 62.300 -0.045 0.000 0.885 446 V CB 3.560 35.371 31.823 -0.021 0.000 0.999 446 V HN -0.040 8.158 8.190 0.013 0.000 0.424 447 S N 6.576 122.220 115.700 -0.093 0.000 2.500 447 S HA 0.913 nan 4.470 nan 0.000 0.301 447 S C -1.627 172.858 174.600 -0.193 0.000 1.092 447 S CA -2.007 56.166 58.200 -0.044 0.000 1.030 447 S CB 2.029 65.434 63.200 0.342 0.000 1.031 447 S HN 0.448 8.610 8.310 -0.139 0.065 0.483 448 M N 4.385 123.669 119.600 -0.526 0.000 2.644 448 M HA 0.713 nan 4.480 nan 0.000 0.304 448 M C -1.730 174.285 176.300 -0.474 0.000 1.215 448 M CA -1.417 53.569 55.300 -0.524 0.000 0.871 448 M CB 4.696 36.881 32.600 -0.692 0.000 1.740 448 M HN 0.469 8.322 8.290 -0.727 0.000 0.464 449 c N -1.171 117.127 118.600 -0.504 0.000 2.971 449 c HA 0.894 nan 4.570 nan 0.000 0.310 449 c C -0.558 173.240 174.090 -0.487 0.000 1.285 449 c CA -1.750 54.291 56.329 -0.480 0.000 1.593 449 c CB 4.131 46.278 42.510 -0.605 0.000 2.076 449 c HN 0.436 8.269 8.230 -0.662 0.000 0.472 450 S N 0.153 115.547 115.700 -0.509 0.000 2.624 450 S HA 0.439 nan 4.470 nan 0.000 0.263 450 S C -1.317 173.013 174.600 -0.450 0.000 1.287 450 S CA -0.114 57.565 58.200 -0.868 0.000 0.990 450 S CB 0.792 63.264 63.200 -1.213 0.000 0.950 450 S HN 0.913 8.961 8.310 -0.438 0.000 0.561 451 S N -2.561 112.848 115.700 -0.484 0.000 2.540 451 S HA 0.412 nan 4.470 nan 0.000 0.275 451 S C 0.250 174.627 174.600 -0.372 0.000 1.123 451 S CA -2.010 56.034 58.200 -0.260 0.000 0.907 451 S CB 1.742 64.878 63.200 -0.106 0.000 1.081 451 S HN 0.099 7.958 8.310 -0.753 0.000 0.476 452 T N 0.540 114.926 114.554 -0.279 0.000 3.085 452 T HA 0.021 nan 4.350 nan 0.000 0.263 452 T C 0.369 174.882 174.700 -0.312 0.000 1.127 452 T CA 0.489 62.416 62.100 -0.289 0.000 1.103 452 T CB -0.170 68.589 68.868 -0.181 0.000 0.921 452 T HN 0.370 8.486 8.240 -0.206 0.000 0.510 453 E N 1.766 121.826 120.200 -0.232 0.000 2.428 453 E HA -0.042 nan 4.350 nan 0.000 0.257 453 E C -0.958 175.452 176.600 -0.317 0.000 1.197 453 E CA -0.695 55.607 56.400 -0.163 0.000 0.974 453 E CB 0.794 30.455 29.700 -0.065 0.000 0.976 453 E HN -0.556 7.653 8.360 -0.192 0.035 0.463 454 F N 0.005 119.960 119.950 0.007 0.000 2.461 454 F HA 0.168 nan 4.527 nan 0.000 0.321 454 F C -0.582 175.247 175.800 0.050 0.000 1.203 454 F CA -0.879 57.141 58.000 0.034 0.000 1.238 454 F CB -0.540 38.487 39.000 0.044 0.000 1.528 454 F HN 0.095 8.510 8.300 0.192 0.000 0.554 455 L N 1.559 122.866 121.223 0.140 0.000 2.452 455 L HA 0.080 nan 4.340 nan 0.000 0.267 455 L C 0.982 177.960 176.870 0.179 0.000 1.188 455 L CA -0.159 54.766 54.840 0.141 0.000 0.821 455 L CB 0.352 42.484 42.059 0.123 0.000 1.102 455 L HN -0.192 8.072 8.230 0.057 0.000 0.470 456 G N 0.160 109.048 108.800 0.147 0.000 2.636 456 G HA2 0.055 nan 3.960 nan 0.000 0.246 456 G HA3 0.055 nan 3.960 nan 0.000 0.246 456 G C -1.590 173.428 174.900 0.196 0.000 1.216 456 G CA -0.468 44.718 45.100 0.144 0.000 0.854 456 G HN -0.008 8.353 8.290 0.118 0.000 0.572 457 Q N -0.803 119.124 119.800 0.211 0.000 2.309 457 Q HA 0.356 nan 4.340 nan 0.000 0.264 457 Q C -1.576 174.609 176.000 0.308 0.000 1.008 457 Q CA -0.983 55.001 55.803 0.301 0.000 0.853 457 Q CB 1.815 30.740 28.738 0.311 0.000 1.314 457 Q HN -0.021 8.350 8.270 0.169 0.000 0.448 458 W N 2.597 123.991 121.300 0.157 0.000 3.075 458 W HA 0.240 nan 4.660 nan 0.000 0.334 458 W C -1.752 174.677 176.519 -0.150 0.000 1.288 458 W CA -1.580 55.715 57.345 -0.083 0.000 1.095 458 W CB 2.155 31.422 29.460 -0.321 0.000 1.564 458 W HN 0.202 8.739 8.180 0.594 0.000 0.629 459 D N -1.880 118.301 120.400 -0.365 0.000 2.527 459 D HA 0.213 nan 4.640 nan 0.000 0.233 459 D C -1.743 174.035 176.300 -0.871 0.000 1.063 459 D CA -0.999 52.771 54.000 -0.384 0.000 0.880 459 D CB 2.732 43.455 40.800 -0.130 0.000 1.457 459 D HN -0.166 7.790 8.370 -0.691 0.000 0.475 460 W N -0.270 120.988 121.300 -0.071 0.000 2.291 460 W HA 0.275 nan 4.660 nan 0.000 0.288 460 W C -2.347 174.152 176.519 -0.034 0.000 0.976 460 W CA -2.502 54.797 57.345 -0.076 0.000 1.744 460 W CB 0.958 30.430 29.460 0.020 0.000 1.815 460 W HN -0.349 7.870 8.180 0.066 0.000 0.396 461 P HA 0.055 nan 4.420 nan 0.000 0.274 461 P C 0.251 177.616 177.300 0.109 0.000 1.246 461 P CA -0.621 62.511 63.100 0.054 0.000 0.795 461 P CB 0.941 32.622 31.700 -0.031 0.000 1.006 462 D N 0.685 121.162 120.400 0.130 0.000 2.097 462 D HA -0.309 nan 4.640 nan 0.000 0.195 462 D C 1.162 177.536 176.300 0.124 0.000 0.989 462 D CA 2.252 56.337 54.000 0.142 0.000 0.827 462 D CB 0.076 40.972 40.800 0.160 0.000 0.966 462 D HN 0.287 8.740 8.370 0.138 0.000 0.456 463 G N -3.681 105.180 108.800 0.102 0.000 2.157 463 G HA2 -0.323 nan 3.960 nan 0.000 0.248 463 G HA3 -0.323 nan 3.960 nan 0.000 0.248 463 G C -1.407 173.568 174.900 0.125 0.000 0.979 463 G CA -0.114 45.036 45.100 0.084 0.000 0.650 463 G HN -0.316 8.036 8.290 0.102 0.000 0.529 464 A N -0.465 122.456 122.820 0.168 0.000 2.304 464 A HA 0.140 nan 4.320 nan 0.000 0.271 464 A C -0.938 176.760 177.584 0.190 0.000 1.091 464 A CA -0.560 51.621 52.037 0.241 0.000 0.812 464 A CB 0.906 20.100 19.000 0.324 0.000 1.056 464 A HN -0.443 8.056 8.150 0.167 -0.249 0.489 465 K N 1.846 122.358 120.400 0.187 0.000 2.404 465 K HA 0.152 nan 4.320 nan 0.000 0.257 465 K C -0.180 176.469 176.600 0.082 0.000 1.026 465 K CA -1.065 55.184 56.287 -0.062 0.000 0.951 465 K CB 0.810 32.942 32.500 -0.614 0.000 1.203 465 K HN 0.164 8.623 8.250 0.349 0.000 0.446 466 I N 6.051 126.708 120.570 0.145 0.000 2.567 466 I HA -0.400 nan 4.170 nan 0.000 0.257 466 I C 1.573 177.833 176.117 0.239 0.000 1.184 466 I CA 2.211 63.669 61.300 0.263 0.000 1.451 466 I CB -0.760 37.282 38.000 0.070 0.000 1.089 466 I HN 0.816 9.068 8.210 0.071 0.000 0.441 467 E N 0.609 120.845 120.200 0.061 0.000 2.204 467 E HA -0.201 nan 4.350 nan 0.000 0.194 467 E C 2.289 178.990 176.600 0.168 0.000 0.989 467 E CA 2.891 59.326 56.400 0.058 0.000 0.824 467 E CB -1.067 28.609 29.700 -0.040 0.000 0.756 467 E HN 0.529 8.829 8.360 -0.041 0.036 0.477 468 Y N -1.361 118.993 120.300 0.090 0.000 2.571 468 Y HA -0.212 nan 4.550 nan 0.000 0.294 468 Y C 0.770 176.573 175.900 -0.162 0.000 1.141 468 Y CA 0.275 58.342 58.100 -0.055 0.000 1.308 468 Y CB -0.805 37.572 38.460 -0.138 0.000 1.002 468 Y HN 0.059 8.239 8.280 0.087 0.153 0.551 469 F N -3.844 116.267 119.950 0.268 0.000 2.727 469 F HA -0.050 nan 4.527 nan 0.000 0.302 469 F C -0.001 175.913 175.800 0.191 0.000 1.097 469 F CA 1.344 59.498 58.000 0.256 0.000 1.330 469 F CB 0.538 39.756 39.000 0.363 0.000 1.084 469 F HN -0.532 7.822 8.300 0.426 0.202 0.578 470 L N 0.000 121.379 121.223 0.259 0.000 2.949 470 L HA 0.000 nan 4.340 nan 0.000 0.249 470 L CA 0.000 54.947 54.840 0.179 0.000 0.813 470 L CB 0.000 42.136 42.059 0.128 0.000 0.961 470 L HN 0.000 8.192 8.230 0.231 0.176 0.502