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 2qwf_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc KDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE AKIEYFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.577 176.519 0.096 0.000 1.175 12 W CA 0.000 57.404 57.345 0.098 0.000 1.226 12 W CB 0.000 29.487 29.460 0.045 0.000 1.126 83 D N 0.270 120.674 120.400 0.006 0.000 2.374 83 D HA 0.440 5.081 4.640 0.002 0.000 0.239 83 D C -0.582 175.764 176.300 0.076 0.000 0.991 83 D CA -0.468 53.512 54.000 -0.033 0.000 0.960 83 D CB 1.015 41.842 40.800 0.045 0.000 1.284 83 D HN -0.171 nan 8.370 nan 0.000 0.512 84 F N 1.257 121.293 119.950 0.144 0.000 2.529 84 F HA 0.071 4.600 4.527 0.003 0.000 0.365 84 F C 1.346 177.247 175.800 0.168 0.000 1.102 84 F CA -0.321 57.781 58.000 0.169 0.000 1.271 84 F CB -0.077 38.987 39.000 0.108 0.000 1.120 84 F HN 0.130 nan 8.300 nan 0.000 0.579 85 N N 2.755 121.731 118.700 0.461 0.000 2.518 85 N HA 0.104 4.845 4.740 0.002 0.000 0.266 85 N C -1.078 174.518 175.510 0.143 0.000 1.196 85 N CA -0.056 53.167 53.050 0.288 0.000 0.947 85 N CB 0.275 38.911 38.487 0.248 0.000 1.098 85 N HN 0.411 nan 8.380 nan 0.000 0.450 86 N N 2.798 121.556 118.700 0.098 0.000 2.284 86 N HA 0.272 5.014 4.740 0.002 0.000 0.300 86 N C -0.803 174.877 175.510 0.284 0.000 1.047 86 N CA -0.478 52.615 53.050 0.071 0.000 0.821 86 N CB 1.441 39.921 38.487 -0.012 0.000 1.337 86 N HN 0.462 nan 8.380 nan 0.000 0.482 87 L N 1.854 123.397 121.223 0.534 0.000 2.400 87 L HA 0.091 4.432 4.340 0.002 0.000 0.262 87 L C 1.661 178.714 176.870 0.305 0.000 1.309 87 L CA -0.013 55.077 54.840 0.416 0.000 1.186 87 L CB -0.909 41.313 42.059 0.272 0.000 1.375 87 L HN 0.657 nan 8.230 nan 0.000 0.433 88 T N -2.674 112.008 114.554 0.214 0.000 3.057 88 T HA 0.098 4.450 4.350 0.002 0.000 0.254 88 T C 0.834 175.492 174.700 -0.071 0.000 1.094 88 T CA -0.021 62.124 62.100 0.075 0.000 1.088 88 T CB 0.188 69.088 68.868 0.053 0.000 0.934 88 T HN 0.337 nan 8.240 nan 0.000 0.497 89 K N 0.834 121.050 120.400 -0.307 0.000 2.106 89 K HA 0.650 4.971 4.320 0.002 0.000 0.246 89 K C 0.407 176.819 176.600 -0.314 0.000 0.987 89 K CA -0.982 55.002 56.287 -0.505 0.000 0.904 89 K CB 1.327 33.220 32.500 -1.011 0.000 1.071 89 K HN 0.221 nan 8.250 nan 0.000 0.453 90 G N 0.606 109.292 108.800 -0.190 0.000 2.521 90 G HA2 0.463 4.425 3.960 0.002 0.000 0.323 90 G HA3 0.463 4.425 3.960 0.002 0.000 0.323 90 G C -0.382 174.508 174.900 -0.016 0.000 1.211 90 G CA -0.984 44.101 45.100 -0.025 0.000 0.979 90 G HN 0.364 nan 8.290 nan 0.000 0.490 91 L N -0.430 120.836 121.223 0.071 0.000 2.452 91 L HA 0.212 4.553 4.340 0.002 0.000 0.267 91 L C 0.465 177.310 176.870 -0.042 0.000 1.188 91 L CA -0.756 54.106 54.840 0.037 0.000 0.821 91 L CB 0.566 42.643 42.059 0.030 0.000 1.102 91 L HN 0.365 nan 8.230 nan 0.000 0.470 92 c N 0.533 119.078 118.600 -0.091 0.000 2.580 92 c HA 0.186 4.757 4.570 0.002 0.000 0.371 92 c C 0.951 174.956 174.090 -0.142 0.000 1.308 92 c CA -0.586 55.673 56.329 -0.118 0.000 2.428 92 c CB 0.327 42.749 42.510 -0.145 0.000 2.529 92 c HN 0.699 nan 8.230 nan 0.000 0.657 93 T N 2.694 117.173 114.554 -0.126 0.000 2.834 93 T HA 0.247 4.598 4.350 0.002 0.000 0.298 93 T C -0.032 174.529 174.700 -0.233 0.000 0.966 93 T CA 0.371 62.401 62.100 -0.116 0.000 1.141 93 T CB -0.137 68.686 68.868 -0.074 0.000 0.905 93 T HN 0.366 nan 8.240 nan 0.000 0.535 94 I N 4.255 124.676 120.570 -0.248 0.000 2.287 94 I HA 0.229 4.400 4.170 0.002 0.000 0.290 94 I C 1.057 176.958 176.117 -0.361 0.000 1.069 94 I CA -0.184 60.783 61.300 -0.556 0.000 1.237 94 I CB 0.267 37.721 38.000 -0.911 0.000 1.418 94 I HN 0.701 nan 8.210 nan 0.000 0.481 95 N N 2.940 121.324 118.700 -0.527 0.000 2.356 95 N HA 0.063 4.805 4.740 0.002 0.000 0.178 95 N C -0.032 175.173 175.510 -0.508 0.000 1.075 95 N CA 0.013 52.686 53.050 -0.629 0.000 0.889 95 N CB 0.471 38.161 38.487 -1.329 0.000 0.999 95 N HN 0.713 nan 8.380 nan 0.000 0.464 96 S N -1.286 114.021 115.700 -0.654 0.000 2.669 96 S HA 0.406 4.878 4.470 0.002 0.000 0.266 96 S C -2.313 171.766 174.600 -0.870 0.000 1.149 96 S CA -1.128 56.766 58.200 -0.509 0.000 0.842 96 S CB 0.854 63.989 63.200 -0.108 0.000 1.160 96 S HN 0.170 nan 8.310 nan 0.000 0.487 97 W N 1.866 123.080 121.300 -0.144 0.000 2.739 97 W HA 0.650 5.311 4.660 0.002 0.000 0.331 97 W C 0.152 176.663 176.519 -0.013 0.000 1.049 97 W CA -0.399 56.865 57.345 -0.135 0.000 1.234 97 W CB 1.271 30.709 29.460 -0.036 0.000 1.404 97 W HN 0.886 nan 8.180 nan 0.000 0.477 98 H N 1.210 120.371 119.070 0.151 0.000 2.567 98 H HA 0.586 5.143 4.556 0.002 0.000 0.345 98 H C -0.581 174.811 175.328 0.106 0.000 1.169 98 H CA -1.172 54.959 56.048 0.138 0.000 1.227 98 H CB 1.976 31.781 29.762 0.071 0.000 1.607 98 H HN 0.444 nan 8.280 nan 0.000 0.534 99 I N 2.691 123.385 120.570 0.207 0.000 2.618 99 I HA -0.089 4.082 4.170 0.002 0.000 0.284 99 I C 0.022 176.237 176.117 0.163 0.000 1.146 99 I CA 0.153 61.416 61.300 -0.062 0.000 1.425 99 I CB -0.082 37.751 38.000 -0.279 0.000 1.383 99 I HN 0.650 nan 8.210 nan 0.000 0.562 100 Y N 6.871 127.102 120.300 -0.114 0.000 2.576 100 Y HA 0.581 5.133 4.550 0.002 0.000 0.282 100 Y C 0.793 176.708 175.900 0.026 0.000 1.139 100 Y CA 0.723 58.836 58.100 0.022 0.000 1.265 100 Y CB 0.147 38.613 38.460 0.010 0.000 1.376 100 Y HN 0.516 nan 8.280 nan 0.000 0.511 101 G N 0.502 109.314 108.800 0.019 0.000 2.718 101 G HA2 0.505 4.466 3.960 0.002 0.000 0.295 101 G HA3 0.505 4.466 3.960 0.002 0.000 0.295 101 G C -2.030 172.953 174.900 0.138 0.000 1.421 101 G CA -0.893 44.210 45.100 0.004 0.000 0.902 101 G HN 0.030 nan 8.290 nan 0.000 0.501 102 K N 0.446 120.938 120.400 0.154 0.000 2.571 102 K HA 0.284 4.605 4.320 0.002 0.000 0.252 102 K C -0.664 176.078 176.600 0.236 0.000 0.956 102 K CA -0.564 55.831 56.287 0.180 0.000 0.822 102 K CB 1.744 34.279 32.500 0.059 0.000 1.286 102 K HN 0.538 nan 8.250 nan 0.000 0.439 103 D N 2.614 123.221 120.400 0.345 0.000 2.389 103 D HA -0.024 4.618 4.640 0.002 0.000 0.206 103 D C -0.225 176.187 176.300 0.187 0.000 1.055 103 D CA 0.077 54.254 54.000 0.296 0.000 0.856 103 D CB 0.060 41.155 40.800 0.491 0.000 0.957 103 D HN 0.626 nan 8.370 nan 0.000 0.509 104 N N 0.425 119.227 118.700 0.169 0.000 2.710 104 N HA -0.245 4.497 4.740 0.002 0.000 0.249 104 N C 1.115 176.692 175.510 0.111 0.000 1.059 104 N CA 0.730 53.863 53.050 0.137 0.000 0.720 104 N CB -1.097 37.466 38.487 0.126 0.000 0.983 104 N HN 0.471 nan 8.380 nan 0.000 0.544 105 A N -0.028 122.853 122.820 0.102 0.000 1.892 105 A HA -0.152 4.170 4.320 0.002 0.000 0.218 105 A C 2.223 179.821 177.584 0.024 0.000 1.188 105 A CA 2.099 54.157 52.037 0.036 0.000 0.631 105 A CB -0.390 18.610 19.000 -0.001 0.000 0.822 105 A HN 0.220 nan 8.150 nan 0.000 0.447 106 V N -0.327 119.621 119.914 0.056 0.000 2.358 106 V HA -0.255 3.867 4.120 0.002 0.000 0.246 106 V C 2.589 178.829 176.094 0.245 0.000 1.047 106 V CA 2.187 64.539 62.300 0.087 0.000 1.035 106 V CB -0.884 30.991 31.823 0.086 0.000 0.658 106 V HN 0.513 nan 8.190 nan 0.000 0.452 107 R N -0.102 120.522 120.500 0.208 0.000 2.082 107 R HA -0.140 4.202 4.340 0.002 0.000 0.234 107 R C 2.287 178.670 176.300 0.138 0.000 1.136 107 R CA 2.089 58.312 56.100 0.205 0.000 0.935 107 R CB -0.514 29.880 30.300 0.156 0.000 0.842 107 R HN 0.423 nan 8.270 nan 0.000 0.430 108 I N -0.227 120.398 120.570 0.092 0.000 2.226 108 I HA -0.189 3.983 4.170 0.002 0.000 0.245 108 I C 2.416 178.548 176.117 0.024 0.000 1.100 108 I CA 1.505 62.831 61.300 0.044 0.000 1.374 108 I CB -0.609 37.408 38.000 0.029 0.000 1.057 108 I HN 0.369 nan 8.210 nan 0.000 0.413 109 G N 0.027 108.849 108.800 0.036 0.000 2.559 109 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 109 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 109 G C 1.536 176.476 174.900 0.066 0.000 1.126 109 G CA 0.220 45.327 45.100 0.012 0.000 0.778 109 G HN 0.343 nan 8.290 nan 0.000 0.543 110 E N 0.821 121.069 120.200 0.080 0.000 2.265 110 E HA -0.146 4.205 4.350 0.002 0.000 0.196 110 E C 0.334 176.826 176.600 -0.179 0.000 0.996 110 E CA 1.086 57.356 56.400 -0.217 0.000 0.832 110 E CB 0.046 29.479 29.700 -0.445 0.000 0.756 110 E HN 0.419 nan 8.360 nan 0.000 0.491 111 D N -0.247 120.097 120.400 -0.093 0.000 2.940 111 D HA 0.121 4.763 4.640 0.002 0.000 0.366 111 D C -1.455 174.820 176.300 -0.042 0.000 1.446 111 D CA -0.048 53.905 54.000 -0.079 0.000 0.780 111 D CB 0.195 40.937 40.800 -0.097 0.000 1.206 111 D HN 0.059 nan 8.370 nan 0.000 0.454 112 S N -1.186 114.495 115.700 -0.032 0.000 2.615 112 S HA 0.317 4.788 4.470 0.002 0.000 0.268 112 S C -1.256 173.320 174.600 -0.040 0.000 1.146 112 S CA -1.044 57.146 58.200 -0.017 0.000 0.818 112 S CB 1.070 64.264 63.200 -0.010 0.000 1.111 112 S HN -0.118 nan 8.310 nan 0.000 0.465 113 D N 1.655 122.033 120.400 -0.036 0.000 2.671 113 D HA 0.324 4.965 4.640 0.002 0.000 0.228 113 D C -0.322 175.835 176.300 -0.239 0.000 1.102 113 D CA 0.178 54.097 54.000 -0.136 0.000 1.044 113 D CB 0.030 40.736 40.800 -0.158 0.000 1.113 113 D HN 0.389 nan 8.370 nan 0.000 0.480 114 V N 2.069 121.863 119.914 -0.200 0.000 2.407 114 V HA 0.202 4.324 4.120 0.002 0.000 0.278 114 V C 0.818 176.750 176.094 -0.270 0.000 1.037 114 V CA -0.847 61.303 62.300 -0.250 0.000 0.900 114 V CB 1.497 33.199 31.823 -0.202 0.000 0.983 114 V HN 0.227 nan 8.190 nan 0.000 0.459 115 L N 4.660 125.691 121.223 -0.319 0.000 2.461 115 L HA 0.254 4.595 4.340 0.002 0.000 0.272 115 L C 0.094 176.806 176.870 -0.264 0.000 1.197 115 L CA -0.160 54.512 54.840 -0.279 0.000 0.836 115 L CB 0.819 42.700 42.059 -0.297 0.000 1.105 115 L HN 0.345 nan 8.230 nan 0.000 0.477 116 V N 2.015 121.805 119.914 -0.207 0.000 2.530 116 V HA 0.318 4.439 4.120 0.002 0.000 0.282 116 V C 0.574 176.591 176.094 -0.129 0.000 1.048 116 V CA -0.021 62.169 62.300 -0.184 0.000 0.997 116 V CB 1.128 32.873 31.823 -0.130 0.000 0.987 116 V HN 1.026 nan 8.190 nan 0.000 0.477 117 T N 3.579 118.067 114.554 -0.110 0.000 2.716 117 T HA 0.833 5.184 4.350 0.002 0.000 0.286 117 T C -0.570 174.117 174.700 -0.022 0.000 1.052 117 T CA -0.995 61.070 62.100 -0.058 0.000 1.024 117 T CB 2.528 71.356 68.868 -0.067 0.000 1.349 117 T HN 0.581 nan 8.240 nan 0.000 0.525 118 R N -0.710 119.791 120.500 0.001 0.000 2.829 118 R HA 0.336 4.677 4.340 0.002 0.000 0.283 118 R C -1.459 174.844 176.300 0.006 0.000 1.013 118 R CA -0.715 55.372 56.100 -0.020 0.000 0.848 118 R CB 0.924 31.188 30.300 -0.060 0.000 1.291 118 R HN 0.915 nan 8.270 nan 0.000 0.496 119 E N -0.263 119.909 120.200 -0.047 0.000 2.271 119 E HA -0.152 4.199 4.350 0.002 0.000 0.223 119 E C -2.507 174.199 176.600 0.176 0.000 1.223 119 E CA 0.724 57.170 56.400 0.076 0.000 0.704 119 E CB -1.155 28.620 29.700 0.126 0.000 1.194 119 E HN 0.275 nan 8.360 nan 0.000 0.375 120 P HA 0.393 nan 4.420 nan 0.000 0.279 120 P C -0.547 176.542 177.300 -0.352 0.000 1.276 120 P CA -0.262 62.783 63.100 -0.091 0.000 0.801 120 P CB 0.791 32.403 31.700 -0.147 0.000 1.127 121 Y N -3.308 116.503 120.300 -0.814 0.000 2.895 121 Y HA 0.659 5.210 4.550 0.002 0.000 0.339 121 Y C -1.787 173.615 175.900 -0.830 0.000 1.363 121 Y CA -1.286 56.035 58.100 -1.298 0.000 1.085 121 Y CB 0.074 38.158 38.460 -0.628 0.000 1.500 121 Y HN 0.132 nan 8.280 nan 0.000 0.442 122 V N 0.775 120.374 119.914 -0.525 0.000 2.876 122 V HA 0.824 4.946 4.120 0.002 0.000 0.312 122 V C -0.816 175.040 176.094 -0.397 0.000 1.085 122 V CA -0.484 61.449 62.300 -0.612 0.000 0.945 122 V CB 1.651 32.682 31.823 -1.320 0.000 1.017 122 V HN 0.874 nan 8.190 nan 0.000 0.428 123 S N 1.404 116.992 115.700 -0.187 0.000 2.543 123 S HA 0.586 5.057 4.470 0.002 0.000 0.271 123 S C -1.032 173.656 174.600 0.147 0.000 1.148 123 S CA -0.374 57.805 58.200 -0.034 0.000 0.914 123 S CB 1.277 64.277 63.200 -0.333 0.000 1.096 123 S HN 0.847 nan 8.310 nan 0.000 0.471 124 c N 3.200 121.952 118.600 0.253 0.000 2.391 124 c HA 0.739 5.311 4.570 0.002 0.000 0.339 124 c C 0.019 174.140 174.090 0.052 0.000 1.205 124 c CA -0.684 55.788 56.329 0.239 0.000 1.937 124 c CB 0.721 43.477 42.510 0.409 0.000 2.341 124 c HN 0.853 nan 8.230 nan 0.000 0.516 125 D N 1.518 121.790 120.400 -0.214 0.000 2.440 125 D HA 0.362 5.003 4.640 0.002 0.000 0.258 125 D C -1.753 173.960 176.300 -0.979 0.000 1.092 125 D CA -1.713 51.844 54.000 -0.739 0.000 1.016 125 D CB 0.625 41.181 40.800 -0.408 0.000 1.141 125 D HN 0.152 nan 8.370 nan 0.000 0.552 126 P HA -0.061 nan 4.420 nan 0.000 0.222 126 P C 0.219 177.311 177.300 -0.346 0.000 1.147 126 P CA 1.108 63.587 63.100 -1.035 0.000 0.790 126 P CB 0.242 31.355 31.700 -0.977 0.000 0.780 127 D N -2.512 117.711 120.400 -0.296 0.000 2.469 127 D HA 0.105 4.747 4.640 0.002 0.000 0.213 127 D C 0.226 176.473 176.300 -0.090 0.000 1.135 127 D CA 0.076 53.995 54.000 -0.134 0.000 0.834 127 D CB 0.401 41.130 40.800 -0.119 0.000 1.009 127 D HN 0.157 nan 8.370 nan 0.000 0.507 128 E N -0.717 119.422 120.200 -0.101 0.000 2.380 128 E HA 0.398 4.749 4.350 0.002 0.000 0.281 128 E C -1.827 174.761 176.600 -0.020 0.000 0.999 128 E CA -0.749 55.616 56.400 -0.058 0.000 0.800 128 E CB 1.868 31.518 29.700 -0.084 0.000 1.228 128 E HN 0.033 nan 8.360 nan 0.000 0.436 129 c N 2.484 121.091 118.600 0.013 0.000 2.417 129 c HA 0.711 5.282 4.570 0.002 0.000 0.324 129 c C -0.230 173.827 174.090 -0.055 0.000 1.240 129 c CA -0.526 55.846 56.329 0.071 0.000 1.632 129 c CB 0.673 43.326 42.510 0.238 0.000 2.241 129 c HN 0.647 nan 8.230 nan 0.000 0.499 130 R N 1.075 121.549 120.500 -0.043 0.000 2.808 130 R HA 0.647 4.988 4.340 0.002 0.000 0.272 130 R C -1.373 174.813 176.300 -0.190 0.000 0.995 130 R CA -0.656 55.303 56.100 -0.236 0.000 0.917 130 R CB 1.368 31.470 30.300 -0.331 0.000 1.217 130 R HN 0.440 nan 8.270 nan 0.000 0.471 131 F N 1.170 120.598 119.950 -0.870 0.000 2.375 131 F HA 0.412 4.941 4.527 0.002 0.000 0.333 131 F C -0.124 174.736 175.800 -1.567 0.000 1.104 131 F CA -0.781 56.502 58.000 -1.195 0.000 1.149 131 F CB 0.607 38.650 39.000 -1.594 0.000 1.190 131 F HN 0.305 nan 8.300 nan 0.000 0.533 132 Y N 0.123 119.740 120.300 -1.139 0.000 2.545 132 Y HA 0.736 5.287 4.550 0.002 0.000 0.348 132 Y C -0.142 175.380 175.900 -0.629 0.000 1.002 132 Y CA -1.117 56.413 58.100 -0.949 0.000 1.039 132 Y CB 2.087 39.710 38.460 -1.394 0.000 1.271 132 Y HN 0.707 nan 8.280 nan 0.000 0.467 133 A N 1.032 123.830 122.820 -0.035 0.000 2.544 133 A HA 0.638 4.960 4.320 0.002 0.000 0.291 133 A C -2.392 175.271 177.584 0.131 0.000 1.055 133 A CA -0.896 51.211 52.037 0.115 0.000 0.651 133 A CB 0.819 19.988 19.000 0.282 0.000 1.296 133 A HN 0.634 nan 8.150 nan 0.000 0.431 134 L N 2.041 123.334 121.223 0.117 0.000 2.259 134 L HA 0.446 4.787 4.340 0.002 0.000 0.288 134 L C 0.911 177.814 176.870 0.054 0.000 1.051 134 L CA -0.350 54.547 54.840 0.095 0.000 0.824 134 L CB 1.285 43.418 42.059 0.123 0.000 1.206 134 L HN 0.764 nan 8.230 nan 0.000 0.429 135 S N 1.901 117.615 115.700 0.023 0.000 2.584 135 S HA 0.069 4.540 4.470 0.002 0.000 0.270 135 S C 0.798 175.408 174.600 0.018 0.000 1.346 135 S CA -0.218 57.970 58.200 -0.021 0.000 1.018 135 S CB 0.843 64.012 63.200 -0.052 0.000 0.899 135 S HN 0.620 nan 8.310 nan 0.000 0.542 136 Q N 1.604 121.408 119.800 0.006 0.000 2.219 136 Q HA 0.191 4.533 4.340 0.002 0.000 0.209 136 Q C 1.056 177.098 176.000 0.070 0.000 0.854 136 Q CA 0.583 56.420 55.803 0.057 0.000 0.960 136 Q CB 0.547 29.315 28.738 0.050 0.000 1.116 136 Q HN 1.161 nan 8.270 nan 0.000 0.500 137 G N 1.952 110.763 108.800 0.018 0.000 2.272 137 G HA2 -0.249 3.713 3.960 0.002 0.000 0.280 137 G HA3 -0.249 3.713 3.960 0.002 0.000 0.280 137 G C 0.035 174.898 174.900 -0.063 0.000 1.067 137 G CA 1.033 46.132 45.100 -0.002 0.000 0.902 137 G HN 0.346 nan 8.290 nan 0.000 0.500 138 T N -1.344 113.167 114.554 -0.071 0.000 2.831 138 T HA 0.655 5.006 4.350 0.002 0.000 0.333 138 T C 0.307 174.948 174.700 -0.099 0.000 1.684 138 T CA 0.851 62.910 62.100 -0.068 0.000 1.049 138 T CB 0.942 69.813 68.868 0.004 0.000 1.518 138 T HN 1.332 nan 8.240 nan 0.000 0.491 139 T N 1.467 115.961 114.554 -0.099 0.000 2.849 139 T HA 0.513 4.865 4.350 0.002 0.000 0.284 139 T C 1.917 176.522 174.700 -0.159 0.000 1.004 139 T CA -0.699 61.315 62.100 -0.143 0.000 1.021 139 T CB 0.413 69.207 68.868 -0.125 0.000 1.013 139 T HN 0.543 nan 8.240 nan 0.000 0.527 140 I N 0.060 120.485 120.570 -0.241 0.000 2.252 140 I HA -0.088 4.083 4.170 0.002 0.000 0.245 140 I C 2.813 178.774 176.117 -0.259 0.000 1.102 140 I CA 0.843 61.888 61.300 -0.425 0.000 1.385 140 I CB -0.348 37.297 38.000 -0.592 0.000 1.064 140 I HN 0.472 nan 8.210 nan 0.000 0.414 141 R N 1.427 121.882 120.500 -0.077 0.000 2.236 141 R HA 0.105 4.446 4.340 0.002 0.000 0.208 141 R C 1.035 177.354 176.300 0.032 0.000 1.036 141 R CA 0.256 56.379 56.100 0.038 0.000 1.001 141 R CB -0.895 29.425 30.300 0.034 0.000 0.896 141 R HN 0.333 nan 8.270 nan 0.000 0.464 142 G N 0.653 109.451 108.800 -0.002 0.000 2.554 142 G HA2 -0.032 3.929 3.960 0.002 0.000 0.238 142 G HA3 -0.032 3.929 3.960 0.002 0.000 0.238 142 G C 0.520 175.431 174.900 0.019 0.000 1.259 142 G CA -0.403 44.707 45.100 0.018 0.000 0.843 142 G HN 0.117 nan 8.290 nan 0.000 0.582 143 K N -0.159 120.218 120.400 -0.038 0.000 2.209 143 K HA -0.079 4.243 4.320 0.002 0.000 0.204 143 K C 1.622 178.118 176.600 -0.172 0.000 1.048 143 K CA 0.854 57.068 56.287 -0.121 0.000 0.940 143 K CB -0.021 32.350 32.500 -0.215 0.000 0.729 143 K HN 0.574 nan 8.250 nan 0.000 0.451 144 H N -0.000 119.053 119.070 -0.028 0.000 2.563 144 H HA 0.009 4.566 4.556 0.002 0.000 0.272 144 H C 1.990 177.319 175.328 0.002 0.000 1.005 144 H CA 1.020 57.045 56.048 -0.038 0.000 1.171 144 H CB 0.159 29.871 29.762 -0.083 0.000 1.351 144 H HN 0.246 nan 8.280 nan 0.000 0.602 145 S N 0.357 116.124 115.700 0.111 0.000 2.481 145 S HA -0.118 4.354 4.470 0.002 0.000 0.231 145 S C 1.094 175.823 174.600 0.215 0.000 0.996 145 S CA -0.109 58.172 58.200 0.135 0.000 0.942 145 S CB -0.241 63.012 63.200 0.087 0.000 0.768 145 S HN 0.187 nan 8.310 nan 0.000 0.520 146 N N 2.061 120.857 118.700 0.159 0.000 2.438 146 N HA 0.334 5.075 4.740 0.002 0.000 0.267 146 N C 1.019 176.601 175.510 0.121 0.000 1.222 146 N CA 1.271 54.410 53.050 0.148 0.000 0.930 146 N CB 0.116 38.577 38.487 -0.044 0.000 1.083 146 N HN 0.529 nan 8.380 nan 0.000 0.476 147 G N 2.123 111.010 108.800 0.146 0.000 2.179 147 G HA2 -0.290 3.671 3.960 0.002 0.000 0.220 147 G HA3 -0.290 3.671 3.960 0.002 0.000 0.220 147 G C 0.788 175.686 174.900 -0.002 0.000 0.990 147 G CA 0.494 45.628 45.100 0.058 0.000 0.646 147 G HN 0.728 nan 8.290 nan 0.000 0.517 148 T N -0.692 113.906 114.554 0.074 0.000 3.139 148 T HA 0.195 4.546 4.350 0.002 0.000 0.267 148 T C 2.130 176.830 174.700 0.000 0.000 1.164 148 T CA 0.987 63.130 62.100 0.072 0.000 1.075 148 T CB 0.060 68.994 68.868 0.110 0.000 0.904 148 T HN 0.637 nan 8.240 nan 0.000 0.540 149 I N 0.543 121.040 120.570 -0.121 0.000 2.493 149 I HA -0.068 4.103 4.170 0.002 0.000 0.254 149 I C 0.537 176.575 176.117 -0.130 0.000 1.160 149 I CA 0.514 61.719 61.300 -0.158 0.000 1.445 149 I CB -0.124 37.741 38.000 -0.225 0.000 1.086 149 I HN 0.270 nan 8.210 nan 0.000 0.433 150 H N 1.972 121.054 119.070 0.020 0.000 2.897 150 H HA -0.010 4.547 4.556 0.002 0.000 0.347 150 H C 0.590 175.906 175.328 -0.020 0.000 1.068 150 H CA 0.215 56.259 56.048 -0.006 0.000 1.426 150 H CB 0.620 30.384 29.762 0.004 0.000 1.410 150 H HN 0.278 nan 8.280 nan 0.000 0.597 151 D N 2.360 122.806 120.400 0.077 0.000 2.162 151 D HA -0.029 4.612 4.640 0.002 0.000 0.203 151 D C 0.229 176.494 176.300 -0.059 0.000 0.967 151 D CA 1.091 55.087 54.000 -0.006 0.000 0.840 151 D CB 0.638 41.405 40.800 -0.056 0.000 0.972 151 D HN 0.427 nan 8.370 nan 0.000 0.482 152 R N 0.251 120.635 120.500 -0.194 0.000 2.483 152 R HA 0.439 4.781 4.340 0.002 0.000 0.303 152 R C -0.577 175.599 176.300 -0.207 0.000 0.987 152 R CA -0.347 55.516 56.100 -0.396 0.000 0.881 152 R CB 2.196 31.805 30.300 -1.152 0.000 1.177 152 R HN -0.028 nan 8.270 nan 0.000 0.451 153 S N 1.206 116.889 115.700 -0.028 0.000 2.671 153 S HA 0.180 4.651 4.470 0.002 0.000 0.277 153 S C 0.102 174.602 174.600 -0.167 0.000 1.165 153 S CA -0.954 57.174 58.200 -0.120 0.000 0.822 153 S CB 1.895 65.051 63.200 -0.075 0.000 1.150 153 S HN 0.495 nan 8.310 nan 0.000 0.479 154 Q N -0.430 119.033 119.800 -0.561 0.000 2.482 154 Q HA 0.223 4.564 4.340 0.002 0.000 0.209 154 Q C -0.036 175.651 176.000 -0.523 0.000 0.961 154 Q CA 0.954 56.457 55.803 -0.501 0.000 0.945 154 Q CB -0.442 27.992 28.738 -0.505 0.000 1.012 154 Q HN 0.757 nan 8.270 nan 0.000 0.515 155 Y N -0.509 119.829 120.300 0.062 0.000 2.457 155 Y HA 0.258 4.809 4.550 0.002 0.000 0.263 155 Y C 0.331 176.247 175.900 0.027 0.000 1.164 155 Y CA -0.425 57.689 58.100 0.023 0.000 1.274 155 Y CB 0.105 38.565 38.460 0.000 0.000 1.097 155 Y HN -0.108 nan 8.280 nan 0.000 0.523 156 R N 1.064 121.616 120.500 0.088 0.000 2.532 156 R HA 0.794 5.136 4.340 0.002 0.000 0.272 156 R C -0.491 175.835 176.300 0.044 0.000 1.032 156 R CA -0.453 55.702 56.100 0.092 0.000 1.089 156 R CB 1.239 31.626 30.300 0.146 0.000 1.098 156 R HN 0.130 nan 8.270 nan 0.000 0.526 157 A N 1.519 124.354 122.820 0.026 0.000 2.605 157 A HA 0.337 4.658 4.320 0.002 0.000 0.294 157 A C -1.710 175.868 177.584 -0.010 0.000 1.062 157 A CA -0.784 51.242 52.037 -0.019 0.000 0.682 157 A CB 1.345 20.318 19.000 -0.044 0.000 1.278 157 A HN 0.532 nan 8.150 nan 0.000 0.410 158 L N 2.754 123.957 121.223 -0.033 0.000 2.319 158 L HA 0.723 5.065 4.340 0.002 0.000 0.280 158 L C -0.272 176.579 176.870 -0.031 0.000 1.099 158 L CA 0.151 54.993 54.840 0.005 0.000 0.828 158 L CB 0.014 42.083 42.059 0.017 0.000 1.150 158 L HN 0.590 nan 8.230 nan 0.000 0.442 159 I N 1.960 122.535 120.570 0.008 0.000 2.785 159 I HA 0.869 5.040 4.170 0.002 0.000 0.302 159 I C -0.418 175.668 176.117 -0.052 0.000 1.069 159 I CA -0.611 60.685 61.300 -0.007 0.000 1.045 159 I CB 2.204 40.223 38.000 0.032 0.000 1.236 159 I HN 0.654 nan 8.210 nan 0.000 0.429 160 S N 2.647 118.234 115.700 -0.189 0.000 2.599 160 S HA 0.887 5.359 4.470 0.002 0.000 0.287 160 S C -1.327 173.201 174.600 -0.120 0.000 1.105 160 S CA -0.574 57.274 58.200 -0.586 0.000 0.899 160 S CB 1.587 64.021 63.200 -1.276 0.000 1.100 160 S HN 1.070 nan 8.310 nan 0.000 0.482 161 W N -1.119 119.953 121.300 -0.380 0.000 3.005 161 W HA 0.718 5.379 4.660 0.003 0.000 0.343 161 W C -3.652 172.713 176.519 -0.257 0.000 1.243 161 W CA -2.161 55.032 57.345 -0.254 0.000 1.186 161 W CB -0.325 29.024 29.460 -0.185 0.000 1.453 161 W HN 0.499 nan 8.180 nan 0.000 0.575 162 P HA 0.036 nan 4.420 nan 0.000 0.268 162 P C -0.127 176.901 177.300 -0.454 0.000 1.205 162 P CA 0.000 62.959 63.100 -0.235 0.000 0.771 162 P CB 0.496 32.125 31.700 -0.118 0.000 0.858 163 L N 3.620 124.495 121.223 -0.580 0.000 2.640 163 L HA -0.128 4.213 4.340 0.002 0.000 0.280 163 L C 0.802 177.155 176.870 -0.862 0.000 1.229 163 L CA 1.556 55.825 54.840 -0.950 0.000 0.919 163 L CB -0.865 40.814 42.059 -0.633 0.000 1.168 163 L HN 0.550 nan 8.230 nan 0.000 0.496 164 S N 1.017 115.917 115.700 -1.334 0.000 2.929 164 S HA -0.214 4.257 4.470 0.002 0.000 0.271 164 S C 0.754 175.269 174.600 -0.142 0.000 1.295 164 S CA 1.253 59.138 58.200 -0.525 0.000 1.277 164 S CB -1.291 61.721 63.200 -0.314 0.000 1.557 164 S HN 0.782 nan 8.310 nan 0.000 0.666 165 S N 2.444 118.089 115.700 -0.091 0.000 2.632 165 S HA 0.520 4.991 4.470 0.002 0.000 0.267 165 S C -2.010 172.748 174.600 0.264 0.000 1.276 165 S CA -0.883 57.370 58.200 0.088 0.000 0.998 165 S CB 0.863 64.124 63.200 0.101 0.000 0.953 165 S HN 0.303 nan 8.310 nan 0.000 0.547 166 P HA 0.324 nan 4.420 nan 0.000 0.281 166 P C -2.909 174.019 177.300 -0.620 0.000 1.264 166 P CA -2.341 60.708 63.100 -0.085 0.000 0.824 166 P CB -0.060 31.585 31.700 -0.090 0.000 1.092 167 P HA 0.067 nan 4.420 nan 0.000 0.273 167 P C 0.040 176.901 177.300 -0.731 0.000 1.428 167 P CA 0.350 62.505 63.100 -1.576 0.000 0.995 167 P CB -0.412 30.058 31.700 -2.050 0.000 1.286 168 T N -1.006 113.242 114.554 -0.511 0.000 2.936 168 T HA 0.208 4.559 4.350 0.002 0.000 0.282 168 T C 1.088 175.533 174.700 -0.425 0.000 1.003 168 T CA -0.725 61.140 62.100 -0.392 0.000 1.005 168 T CB 0.618 69.331 68.868 -0.258 0.000 1.097 168 T HN -0.037 nan 8.240 nan 0.000 0.532 169 V N 2.820 122.378 119.914 -0.594 0.000 3.494 169 V HA -0.110 4.012 4.120 0.002 0.000 0.272 169 V C 2.157 177.941 176.094 -0.516 0.000 1.233 169 V CA 1.253 63.173 62.300 -0.634 0.000 1.205 169 V CB -2.798 28.509 31.823 -0.860 0.000 0.958 169 V HN 1.059 nan 8.190 nan 0.000 0.495 170 N N -0.460 118.240 118.700 0.001 0.000 2.645 170 N HA -0.230 4.511 4.740 0.002 0.000 0.214 170 N C 0.485 175.991 175.510 -0.008 0.000 1.045 170 N CA 0.769 53.822 53.050 0.005 0.000 0.967 170 N CB -0.299 38.197 38.487 0.016 0.000 0.968 170 N HN 0.492 nan 8.380 nan 0.000 0.470 171 S N 0.393 116.053 115.700 -0.067 0.000 2.489 171 S HA 0.160 4.631 4.470 0.002 0.000 0.277 171 S C -0.062 174.510 174.600 -0.046 0.000 1.230 171 S CA -0.857 57.315 58.200 -0.046 0.000 1.053 171 S CB 1.475 64.584 63.200 -0.151 0.000 0.955 171 S HN 0.288 nan 8.310 nan 0.000 0.488 172 R N 3.160 123.636 120.500 -0.040 0.000 2.294 172 R HA 0.397 4.739 4.340 0.002 0.000 0.319 172 R C -1.207 175.032 176.300 -0.102 0.000 0.984 172 R CA -0.436 55.618 56.100 -0.077 0.000 0.861 172 R CB 0.605 30.848 30.300 -0.096 0.000 1.104 172 R HN 0.439 nan 8.270 nan 0.000 0.451 173 V N 5.540 125.386 119.914 -0.113 0.000 2.455 173 V HA 0.053 4.174 4.120 0.002 0.000 0.273 173 V C 0.968 176.929 176.094 -0.221 0.000 1.045 173 V CA -0.088 62.125 62.300 -0.145 0.000 0.976 173 V CB 1.409 33.151 31.823 -0.136 0.000 0.993 173 V HN 0.850 nan 8.190 nan 0.000 0.475 174 E N 2.805 122.860 120.200 -0.242 0.000 2.140 174 E HA 0.070 4.422 4.350 0.002 0.000 0.191 174 E C 0.488 176.674 176.600 -0.690 0.000 0.973 174 E CA 0.932 57.132 56.400 -0.335 0.000 0.829 174 E CB 0.350 29.954 29.700 -0.159 0.000 0.781 174 E HN 0.919 nan 8.360 nan 0.000 0.466 175 c N -1.108 117.159 118.600 -0.555 0.000 3.176 175 c HA 0.496 5.068 4.570 0.002 0.000 0.343 175 c C -1.004 172.921 174.090 -0.274 0.000 1.332 175 c CA -1.387 54.554 56.329 -0.647 0.000 1.200 175 c CB 0.553 42.584 42.510 -0.797 0.000 1.440 175 c HN 0.017 nan 8.230 nan 0.000 0.458 176 I N 2.395 122.870 120.570 -0.159 0.000 2.359 176 I HA 0.794 4.965 4.170 0.002 0.000 0.294 176 I C 0.819 176.868 176.117 -0.113 0.000 0.987 176 I CA 1.063 62.310 61.300 -0.088 0.000 1.225 176 I CB 0.502 38.482 38.000 -0.033 0.000 1.366 176 I HN 1.477 nan 8.210 nan 0.000 0.466 177 G N 6.439 115.167 108.800 -0.120 0.000 2.337 177 G HA2 0.127 4.088 3.960 0.002 0.000 0.298 177 G HA3 0.127 4.088 3.960 0.002 0.000 0.298 177 G C -0.947 173.889 174.900 -0.107 0.000 1.335 177 G CA -0.630 44.316 45.100 -0.257 0.000 0.875 177 G HN 0.633 nan 8.290 nan 0.000 0.579 178 W N -0.102 121.201 121.300 0.005 0.000 2.846 178 W HA 0.624 5.286 4.660 0.003 0.000 0.391 178 W C 0.048 176.588 176.519 0.034 0.000 1.011 178 W CA 0.064 57.417 57.345 0.014 0.000 1.832 178 W CB 0.349 29.808 29.460 -0.000 0.000 1.151 178 W HN 0.919 nan 8.180 nan 0.000 0.582 179 S N 1.742 117.525 115.700 0.138 0.000 2.543 179 S HA 0.560 5.032 4.470 0.002 0.000 0.273 179 S C -0.720 173.886 174.600 0.011 0.000 1.152 179 S CA 0.046 58.337 58.200 0.153 0.000 0.910 179 S CB 1.431 64.770 63.200 0.231 0.000 1.105 179 S HN 0.272 nan 8.310 nan 0.000 0.465 180 S N 2.277 118.001 115.700 0.040 0.000 2.643 180 S HA 0.888 5.359 4.470 0.002 0.000 0.270 180 S C -0.748 173.812 174.600 -0.066 0.000 1.166 180 S CA -0.356 57.850 58.200 0.010 0.000 0.815 180 S CB 1.574 64.834 63.200 0.101 0.000 1.139 180 S HN 1.070 nan 8.310 nan 0.000 0.472 181 T N -0.269 114.241 114.554 -0.073 0.000 2.802 181 T HA 0.758 5.109 4.350 0.002 0.000 0.311 181 T C -1.796 172.880 174.700 -0.040 0.000 1.405 181 T CA 0.022 62.012 62.100 -0.183 0.000 1.016 181 T CB 1.417 70.136 68.868 -0.248 0.000 1.352 181 T HN 1.536 nan 8.240 nan 0.000 0.498 182 S N 0.263 115.931 115.700 -0.053 0.000 2.556 182 S HA 0.702 5.173 4.470 0.002 0.000 0.280 182 S C -1.510 173.078 174.600 -0.020 0.000 1.141 182 S CA -0.255 57.937 58.200 -0.013 0.000 0.883 182 S CB 0.197 63.381 63.200 -0.027 0.000 1.103 182 S HN 1.541 nan 8.310 nan 0.000 0.453 183 c N 2.859 121.487 118.600 0.046 0.000 3.241 183 c HA 0.679 5.250 4.570 0.002 0.000 0.348 183 c C -1.031 173.180 174.090 0.201 0.000 1.180 183 c CA -0.875 55.532 56.329 0.129 0.000 1.273 183 c CB 0.817 43.409 42.510 0.136 0.000 1.620 183 c HN 1.003 nan 8.230 nan 0.000 0.510 184 H N 1.648 120.841 119.070 0.205 0.000 2.473 184 H HA 0.349 4.906 4.556 0.002 0.000 0.327 184 H C 0.049 175.605 175.328 0.379 0.000 1.105 184 H CA 0.735 56.896 56.048 0.187 0.000 1.280 184 H CB 1.958 31.691 29.762 -0.047 0.000 1.450 184 H HN 0.956 nan 8.280 nan 0.000 0.492 185 D N 1.899 122.533 120.400 0.391 0.000 2.349 185 D HA 0.127 4.769 4.640 0.002 0.000 0.214 185 D C 1.429 178.173 176.300 0.741 0.000 1.063 185 D CA 0.594 54.912 54.000 0.529 0.000 0.847 185 D CB 0.547 41.597 40.800 0.416 0.000 0.933 185 D HN 0.838 nan 8.370 nan 0.000 0.513 186 G N 0.294 109.637 108.800 0.905 0.000 2.339 186 G HA2 -0.290 3.671 3.960 0.002 0.000 0.209 186 G HA3 -0.290 3.671 3.960 0.002 0.000 0.209 186 G C 1.197 176.375 174.900 0.464 0.000 1.015 186 G CA 0.193 45.739 45.100 0.742 0.000 0.635 186 G HN 0.368 nan 8.290 nan 0.000 0.499 187 K N -0.700 119.920 120.400 0.367 0.000 2.240 187 K HA 0.398 4.720 4.320 0.002 0.000 0.202 187 K C 0.848 177.455 176.600 0.011 0.000 1.053 187 K CA 1.269 57.642 56.287 0.143 0.000 0.973 187 K CB 0.664 33.177 32.500 0.022 0.000 0.924 187 K HN 0.284 nan 8.250 nan 0.000 0.477 188 T N -0.624 113.737 114.554 -0.322 0.000 2.739 188 T HA 0.290 4.641 4.350 0.002 0.000 0.303 188 T C -1.855 172.267 174.700 -0.963 0.000 1.389 188 T CA -0.784 60.891 62.100 -0.709 0.000 1.001 188 T CB 1.660 70.198 68.868 -0.550 0.000 1.436 188 T HN 0.084 nan 8.240 nan 0.000 0.500 189 R N 1.813 121.907 120.500 -0.678 0.000 2.428 189 R HA 0.703 5.044 4.340 0.002 0.000 0.294 189 R C -0.554 175.683 176.300 -0.105 0.000 1.000 189 R CA -0.637 55.280 56.100 -0.305 0.000 0.960 189 R CB 1.123 31.373 30.300 -0.083 0.000 1.076 189 R HN 0.696 nan 8.270 nan 0.000 0.475 190 M N 3.105 122.759 119.600 0.089 0.000 2.227 190 M HA 0.347 4.829 4.480 0.002 0.000 0.335 190 M C -1.478 174.880 176.300 0.096 0.000 1.053 190 M CA -0.183 55.229 55.300 0.187 0.000 0.973 190 M CB 1.868 34.595 32.600 0.212 0.000 1.623 190 M HN 0.581 nan 8.290 nan 0.000 0.434 191 S N 5.608 121.377 115.700 0.114 0.000 2.521 191 S HA 0.711 5.183 4.470 0.002 0.000 0.295 191 S C -0.890 173.758 174.600 0.079 0.000 1.098 191 S CA -0.675 57.565 58.200 0.066 0.000 0.999 191 S CB 1.543 64.754 63.200 0.019 0.000 1.034 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.886 122.469 120.570 0.022 0.000 2.466 192 I HA 0.474 4.645 4.170 0.002 0.000 0.289 192 I C -0.946 175.177 176.117 0.009 0.000 1.026 192 I CA -0.449 60.870 61.300 0.032 0.000 1.078 192 I CB 1.652 39.634 38.000 -0.030 0.000 1.249 192 I HN 0.496 nan 8.210 nan 0.000 0.429 193 c N 6.681 125.294 118.600 0.021 0.000 2.498 193 c HA 0.629 5.200 4.570 0.002 0.000 0.316 193 c C -0.081 173.928 174.090 -0.135 0.000 1.209 193 c CA -0.606 55.681 56.329 -0.070 0.000 1.518 193 c CB 1.419 43.873 42.510 -0.095 0.000 2.147 193 c HN 0.553 nan 8.230 nan 0.000 0.483 194 I N 3.241 123.622 120.570 -0.314 0.000 2.404 194 I HA 0.592 4.763 4.170 0.002 0.000 0.293 194 I C 0.292 175.780 176.117 -1.049 0.000 0.992 194 I CA 0.408 61.391 61.300 -0.528 0.000 1.149 194 I CB 1.700 39.390 38.000 -0.516 0.000 1.315 194 I HN 0.818 nan 8.210 nan 0.000 0.446 195 S N 3.847 119.061 115.700 -0.810 0.000 2.697 195 S HA 1.025 5.496 4.470 0.002 0.000 0.289 195 S C -0.430 174.031 174.600 -0.232 0.000 1.149 195 S CA -0.319 57.400 58.200 -0.802 0.000 0.850 195 S CB 2.343 65.331 63.200 -0.354 0.000 1.151 195 S HN 1.287 nan 8.310 nan 0.000 0.491 196 G N 0.377 109.299 108.800 0.203 0.000 2.357 196 G HA2 0.291 4.252 3.960 0.002 0.000 0.643 196 G HA3 0.291 4.252 3.960 0.002 0.000 0.643 196 G C -3.533 171.589 174.900 0.370 0.000 1.358 196 G CA -0.419 44.828 45.100 0.246 0.000 0.986 196 G HN 0.758 nan 8.290 nan 0.000 0.620 197 P HA 0.233 nan 4.420 nan 0.000 0.274 197 P C 0.568 177.913 177.300 0.075 0.000 1.246 197 P CA -0.355 62.791 63.100 0.077 0.000 0.795 197 P CB 0.698 32.416 31.700 0.029 0.000 1.006 198 N N 1.395 120.080 118.700 -0.023 0.000 2.091 198 N HA -0.196 4.546 4.740 0.002 0.000 0.193 198 N C 1.151 176.653 175.510 -0.014 0.000 1.021 198 N CA 1.742 54.762 53.050 -0.049 0.000 0.862 198 N CB -0.911 37.518 38.487 -0.097 0.000 1.018 198 N HN 0.587 nan 8.380 nan 0.000 0.429 199 N N -0.797 117.895 118.700 -0.012 0.000 2.268 199 N HA 0.037 4.778 4.740 0.002 0.000 0.204 199 N C -0.336 175.170 175.510 -0.006 0.000 1.124 199 N CA 0.149 53.190 53.050 -0.016 0.000 0.838 199 N CB 0.079 38.555 38.487 -0.018 0.000 0.994 199 N HN -0.039 nan 8.380 nan 0.000 0.489 200 N N -0.259 118.450 118.700 0.015 0.000 2.550 200 N HA 0.259 5.000 4.740 0.002 0.000 0.277 200 N C -1.192 174.334 175.510 0.026 0.000 1.595 200 N CA -0.152 52.905 53.050 0.011 0.000 0.888 200 N CB 0.934 39.429 38.487 0.012 0.000 1.424 200 N HN 0.354 nan 8.380 nan 0.000 0.501 201 A N 0.428 123.274 122.820 0.042 0.000 2.313 201 A HA 0.756 5.078 4.320 0.002 0.000 0.261 201 A C 0.287 177.832 177.584 -0.065 0.000 1.090 201 A CA -0.049 52.014 52.037 0.042 0.000 0.807 201 A CB 0.388 19.487 19.000 0.166 0.000 1.055 201 A HN 0.341 nan 8.150 nan 0.000 0.492 202 S N -0.915 114.714 115.700 -0.117 0.000 2.533 202 S HA 0.711 5.183 4.470 0.002 0.000 0.271 202 S C -0.610 173.902 174.600 -0.146 0.000 1.143 202 S CA -0.120 58.008 58.200 -0.120 0.000 0.891 202 S CB 1.225 64.381 63.200 -0.074 0.000 1.105 202 S HN 1.941 nan 8.310 nan 0.000 0.468 203 A N 1.413 124.161 122.820 -0.119 0.000 2.306 203 A HA 0.832 5.153 4.320 0.002 0.000 0.314 203 A C -0.115 177.449 177.584 -0.033 0.000 1.164 203 A CA -0.752 51.246 52.037 -0.065 0.000 0.822 203 A CB 1.017 20.013 19.000 -0.006 0.000 1.130 203 A HN 1.927 nan 8.150 nan 0.000 0.496 204 V N 3.549 123.476 119.914 0.022 0.000 2.483 204 V HA 0.654 4.775 4.120 0.002 0.000 0.297 204 V C -1.234 174.935 176.094 0.125 0.000 1.027 204 V CA -0.644 61.678 62.300 0.038 0.000 0.855 204 V CB 1.011 32.846 31.823 0.019 0.000 0.995 204 V HN 0.634 nan 8.190 nan 0.000 0.424 205 I N 7.719 128.288 120.570 -0.001 0.000 2.312 205 I HA 0.449 4.620 4.170 0.002 0.000 0.291 205 I C -0.463 175.653 176.117 -0.002 0.000 1.031 205 I CA 0.201 61.484 61.300 -0.029 0.000 1.293 205 I CB 0.867 38.710 38.000 -0.262 0.000 1.403 205 I HN 0.615 nan 8.210 nan 0.000 0.484 206 W N 6.873 128.146 121.300 -0.044 0.000 2.496 206 W HA 0.514 5.175 4.660 0.002 0.000 0.327 206 W C -0.650 175.922 176.519 0.088 0.000 1.086 206 W CA -0.505 56.849 57.345 0.015 0.000 1.222 206 W CB 0.803 30.262 29.460 -0.002 0.000 1.304 206 W HN 0.285 nan 8.180 nan 0.000 0.547 207 Y N 3.391 123.770 120.300 0.133 0.000 2.396 207 Y HA 0.230 4.781 4.550 0.002 0.000 0.332 207 Y C 0.365 176.314 175.900 0.082 0.000 1.034 207 Y CA -1.548 56.599 58.100 0.078 0.000 1.057 207 Y CB 1.218 39.700 38.460 0.037 0.000 1.220 207 Y HN 0.594 nan 8.280 nan 0.000 0.440 208 N N 4.064 122.519 118.700 -0.407 0.000 2.735 208 N HA -0.253 4.488 4.740 0.002 0.000 0.248 208 N C -0.229 175.266 175.510 -0.024 0.000 1.083 208 N CA 1.560 54.447 53.050 -0.272 0.000 0.703 208 N CB -0.650 37.685 38.487 -0.254 0.000 1.005 208 N HN 0.915 nan 8.380 nan 0.000 0.550 209 R N -2.762 117.790 120.500 0.088 0.000 3.875 209 R HA -0.246 4.095 4.340 0.002 0.000 0.321 209 R C -0.513 176.054 176.300 0.444 0.000 1.196 209 R CA 1.472 57.723 56.100 0.251 0.000 0.868 209 R CB -1.750 28.620 30.300 0.116 0.000 1.333 209 R HN 0.527 nan 8.270 nan 0.000 0.522 210 R N 0.532 121.216 120.500 0.308 0.000 2.686 210 R HA 0.387 4.729 4.340 0.002 0.000 0.283 210 R C -2.523 173.540 176.300 -0.395 0.000 0.978 210 R CA -2.082 54.014 56.100 -0.006 0.000 0.897 210 R CB 2.243 32.532 30.300 -0.019 0.000 1.192 210 R HN -0.143 nan 8.270 nan 0.000 0.457 211 P HA 0.051 nan 4.420 nan 0.000 0.276 211 P C -0.096 176.931 177.300 -0.454 0.000 1.243 211 P CA -0.037 62.404 63.100 -1.100 0.000 0.768 211 P CB 1.485 32.463 31.700 -1.202 0.000 0.856 212 V N 2.546 122.286 119.914 -0.290 0.000 2.996 212 V HA 0.140 4.261 4.120 0.002 0.000 0.235 212 V C 0.925 176.965 176.094 -0.090 0.000 1.205 212 V CA 1.250 63.474 62.300 -0.126 0.000 1.225 212 V CB 0.088 31.892 31.823 -0.031 0.000 0.995 212 V HN 0.515 nan 8.190 nan 0.000 0.484 213 T N 0.825 115.329 114.554 -0.083 0.000 2.893 213 T HA 0.704 5.055 4.350 0.002 0.000 0.291 213 T C -1.252 173.422 174.700 -0.043 0.000 1.028 213 T CA -0.402 61.684 62.100 -0.024 0.000 0.995 213 T CB 2.541 71.452 68.868 0.072 0.000 1.051 213 T HN 0.227 nan 8.240 nan 0.000 0.470 214 E N 1.254 121.440 120.200 -0.023 0.000 2.272 214 E HA 0.652 5.004 4.350 0.002 0.000 0.269 214 E C -1.014 175.570 176.600 -0.027 0.000 0.877 214 E CA -0.512 55.867 56.400 -0.035 0.000 0.755 214 E CB 2.025 31.699 29.700 -0.043 0.000 1.192 214 E HN 0.465 nan 8.360 nan 0.000 0.422 215 I N 1.874 122.408 120.570 -0.061 0.000 2.447 215 I HA 0.312 4.483 4.170 0.002 0.000 0.287 215 I C -0.228 175.854 176.117 -0.059 0.000 1.023 215 I CA -0.725 60.529 61.300 -0.077 0.000 1.083 215 I CB 1.571 39.432 38.000 -0.231 0.000 1.245 215 I HN 0.414 nan 8.210 nan 0.000 0.434 216 N N 3.263 121.959 118.700 -0.007 0.000 2.530 216 N HA 0.118 4.859 4.740 0.002 0.000 0.277 216 N C -0.023 175.483 175.510 -0.006 0.000 1.168 216 N CA -0.184 52.859 53.050 -0.012 0.000 0.979 216 N CB 1.282 39.776 38.487 0.011 0.000 1.141 216 N HN 0.581 nan 8.380 nan 0.000 0.459 217 T N 1.950 116.444 114.554 -0.099 0.000 2.923 217 T HA -0.077 4.275 4.350 0.002 0.000 0.304 217 T C 0.948 175.606 174.700 -0.070 0.000 1.044 217 T CA 0.404 62.362 62.100 -0.236 0.000 1.141 217 T CB 0.034 68.788 68.868 -0.189 0.000 1.023 217 T HN 0.675 nan 8.240 nan 0.000 0.533 218 W N 3.335 124.583 121.300 -0.087 0.000 2.993 218 W HA 0.608 5.269 4.660 0.002 0.000 0.290 218 W C 1.346 177.841 176.519 -0.040 0.000 1.203 218 W CA 0.069 57.367 57.345 -0.079 0.000 1.582 218 W CB -0.077 29.301 29.460 -0.136 0.000 1.033 218 W HN 0.679 nan 8.180 nan 0.000 0.594 219 A N 0.941 123.681 122.820 -0.132 0.000 2.508 219 A HA 0.358 4.680 4.320 0.002 0.000 0.250 219 A C 1.181 178.722 177.584 -0.072 0.000 1.208 219 A CA -0.335 51.679 52.037 -0.038 0.000 0.960 219 A CB -0.252 18.728 19.000 -0.034 0.000 1.099 219 A HN 0.182 nan 8.150 nan 0.000 0.542 220 R N -0.217 120.217 120.500 -0.110 0.000 3.416 220 R HA -0.191 4.151 4.340 0.002 0.000 0.263 220 R C -0.389 175.870 176.300 -0.068 0.000 1.053 220 R CA 1.219 57.275 56.100 -0.073 0.000 0.705 220 R CB -2.669 27.613 30.300 -0.031 0.000 1.124 220 R HN 0.719 nan 8.270 nan 0.000 0.444 221 N N 0.444 119.085 118.700 -0.097 0.000 2.751 221 N HA 0.202 4.944 4.740 0.002 0.000 0.238 221 N C -0.376 175.094 175.510 -0.067 0.000 1.351 221 N CA -0.458 52.549 53.050 -0.070 0.000 0.751 221 N CB 0.535 38.987 38.487 -0.057 0.000 1.342 221 N HN 0.286 nan 8.380 nan 0.000 0.540 222 I N 1.340 121.891 120.570 -0.032 0.000 7.316 222 I HA -0.297 3.874 4.170 0.002 0.000 0.126 222 I C -0.166 175.998 176.117 0.078 0.000 1.806 222 I CA 0.146 61.471 61.300 0.040 0.000 2.125 222 I CB -0.948 37.022 38.000 -0.051 0.000 3.572 222 I HN 0.492 nan 8.210 nan 0.000 0.196 223 L N 6.194 127.427 121.223 0.017 0.000 2.578 223 L HA 0.238 4.579 4.340 0.002 0.000 0.279 223 L C 0.842 177.774 176.870 0.104 0.000 1.227 223 L CA 0.878 55.628 54.840 -0.150 0.000 0.900 223 L CB 0.198 42.071 42.059 -0.311 0.000 1.144 223 L HN 0.545 nan 8.230 nan 0.000 0.496 224 R N 2.468 123.036 120.500 0.113 0.000 2.734 224 R HA 0.743 5.084 4.340 0.002 0.000 0.271 224 R C -0.940 175.440 176.300 0.134 0.000 1.021 224 R CA -0.744 55.471 56.100 0.190 0.000 0.893 224 R CB 1.451 31.883 30.300 0.221 0.000 1.244 224 R HN 0.563 nan 8.270 nan 0.000 0.464 225 T N -1.410 113.163 114.554 0.033 0.000 2.591 225 T HA 0.162 4.514 4.350 0.002 0.000 0.274 225 T C 0.571 175.201 174.700 -0.117 0.000 0.945 225 T CA -0.380 61.625 62.100 -0.158 0.000 1.087 225 T CB 1.460 70.030 68.868 -0.497 0.000 1.416 225 T HN 0.654 nan 8.240 nan 0.000 0.514 226 Q N 0.203 119.880 119.800 -0.205 0.000 2.077 226 Q HA -0.117 4.224 4.340 0.002 0.000 0.206 226 Q C -0.026 175.901 176.000 -0.122 0.000 0.989 226 Q CA 1.807 57.510 55.803 -0.166 0.000 0.853 226 Q CB -0.037 28.568 28.738 -0.222 0.000 0.907 226 Q HN 0.631 nan 8.270 nan 0.000 0.418 227 E N -0.785 119.319 120.200 -0.160 0.000 3.547 227 E HA -0.145 4.207 4.350 0.002 0.000 0.309 227 E C -0.519 175.851 176.600 -0.383 0.000 0.855 227 E CA 1.150 57.494 56.400 -0.094 0.000 1.122 227 E CB -2.055 27.755 29.700 0.183 0.000 1.569 227 E HN 0.482 nan 8.360 nan 0.000 0.429 228 S N -1.329 113.941 115.700 -0.717 0.000 2.643 228 S HA 0.494 4.966 4.470 0.002 0.000 0.270 228 S C -0.282 173.823 174.600 -0.824 0.000 1.166 228 S CA -0.585 57.062 58.200 -0.921 0.000 0.815 228 S CB 2.198 65.335 63.200 -0.105 0.000 1.139 228 S HN 0.222 nan 8.310 nan 0.000 0.472 229 E N 0.081 120.010 120.200 -0.451 0.000 2.415 229 E HA 0.371 4.723 4.350 0.002 0.000 0.262 229 E C 0.501 177.041 176.600 -0.100 0.000 1.038 229 E CA -0.754 55.538 56.400 -0.180 0.000 0.921 229 E CB 0.022 29.741 29.700 0.032 0.000 0.950 229 E HN 0.818 nan 8.360 nan 0.000 0.438 230 c N 1.735 120.296 118.600 -0.065 0.000 2.517 230 c HA 0.788 5.359 4.570 0.002 0.000 0.357 230 c C 0.129 174.244 174.090 0.042 0.000 1.485 230 c CA -0.912 55.401 56.329 -0.025 0.000 2.148 230 c CB 0.029 42.532 42.510 -0.012 0.000 2.019 230 c HN 0.611 nan 8.230 nan 0.000 0.576 231 V N -0.565 119.380 119.914 0.052 0.000 2.841 231 V HA 0.546 4.668 4.120 0.002 0.000 0.310 231 V C -0.363 175.796 176.094 0.108 0.000 1.090 231 V CA -0.248 62.099 62.300 0.078 0.000 0.930 231 V CB 1.266 33.108 31.823 0.032 0.000 1.014 231 V HN 1.193 nan 8.190 nan 0.000 0.425 232 c N 2.710 121.398 118.600 0.147 0.000 2.529 232 c HA 0.736 5.307 4.570 0.002 0.000 0.329 232 c C -0.336 173.873 174.090 0.199 0.000 1.194 232 c CA -0.528 55.901 56.329 0.168 0.000 1.779 232 c CB 1.147 43.777 42.510 0.200 0.000 2.322 232 c HN 1.024 nan 8.230 nan 0.000 0.500 233 H N 2.293 121.399 119.070 0.060 0.000 3.096 233 H HA 0.193 4.750 4.556 0.003 0.000 0.335 233 H C -0.080 175.260 175.328 0.021 0.000 0.990 233 H CA 0.042 56.125 56.048 0.059 0.000 1.393 233 H CB 0.782 30.578 29.762 0.058 0.000 1.742 233 H HN 0.881 nan 8.280 nan 0.000 0.501 234 N N 3.396 121.910 118.700 -0.311 0.000 2.721 234 N HA -0.215 4.527 4.740 0.002 0.000 0.249 234 N C 1.032 176.284 175.510 -0.431 0.000 1.072 234 N CA 2.201 55.114 53.050 -0.229 0.000 0.710 234 N CB -1.263 37.067 38.487 -0.261 0.000 0.993 234 N HN 1.159 nan 8.380 nan 0.000 0.547 235 G N -3.059 105.338 108.800 -0.671 0.000 2.241 235 G HA2 -0.283 3.679 3.960 0.002 0.000 0.244 235 G HA3 -0.283 3.679 3.960 0.002 0.000 0.244 235 G C 0.008 174.634 174.900 -0.456 0.000 0.998 235 G CA 0.237 44.576 45.100 -1.268 0.000 0.621 235 G HN 0.843 nan 8.290 nan 0.000 0.519 236 V N 1.431 121.236 119.914 -0.181 0.000 2.385 236 V HA 0.475 4.596 4.120 0.002 0.000 0.269 236 V C 0.492 176.651 176.094 0.110 0.000 1.043 236 V CA -0.239 62.070 62.300 0.014 0.000 0.906 236 V CB 1.245 33.119 31.823 0.085 0.000 0.995 236 V HN 0.479 nan 8.190 nan 0.000 0.467 237 c N 7.435 126.130 118.600 0.157 0.000 2.301 237 c HA 0.444 5.016 4.570 0.002 0.000 0.313 237 c C -2.358 171.855 174.090 0.205 0.000 1.121 237 c CA -1.611 54.826 56.329 0.180 0.000 1.507 237 c CB 0.340 42.963 42.510 0.188 0.000 1.975 237 c HN 0.607 nan 8.230 nan 0.000 0.425 238 P HA 0.382 nan 4.420 nan 0.000 0.271 238 P C -0.636 176.653 177.300 -0.020 0.000 1.216 238 P CA 0.111 63.143 63.100 -0.114 0.000 0.776 238 P CB 0.783 32.346 31.700 -0.227 0.000 0.881 239 V N 3.434 123.350 119.914 0.004 0.000 2.760 239 V HA 0.288 4.409 4.120 0.002 0.000 0.309 239 V C -0.266 175.804 176.094 -0.041 0.000 1.077 239 V CA -0.751 61.549 62.300 -0.000 0.000 0.910 239 V CB 2.523 34.427 31.823 0.135 0.000 1.008 239 V HN 0.170 nan 8.190 nan 0.000 0.424 240 V N 4.737 124.553 119.914 -0.163 0.000 2.394 240 V HA 0.582 4.704 4.120 0.002 0.000 0.282 240 V C -0.647 175.377 176.094 -0.118 0.000 1.031 240 V CA -0.274 61.988 62.300 -0.063 0.000 0.881 240 V CB 1.131 32.903 31.823 -0.085 0.000 0.982 240 V HN 0.653 nan 8.190 nan 0.000 0.451 241 F N 1.582 121.621 119.950 0.149 0.000 2.579 241 F HA 0.759 5.287 4.527 0.002 0.000 0.324 241 F C 0.490 176.420 175.800 0.216 0.000 1.058 241 F CA -0.539 57.579 58.000 0.197 0.000 0.944 241 F CB 2.485 41.718 39.000 0.390 0.000 1.245 241 F HN 0.325 nan 8.300 nan 0.000 0.477 242 T N 0.707 115.460 114.554 0.332 0.000 2.912 242 T HA 0.418 4.769 4.350 0.002 0.000 0.299 242 T C -1.973 172.751 174.700 0.040 0.000 1.052 242 T CA -0.687 61.533 62.100 0.199 0.000 0.996 242 T CB 2.026 70.926 68.868 0.054 0.000 1.070 242 T HN 0.460 nan 8.240 nan 0.000 0.465 243 D N 0.350 120.732 120.400 -0.029 0.000 2.964 243 D HA 0.655 5.297 4.640 0.002 0.000 0.234 243 D C 0.093 176.333 176.300 -0.099 0.000 1.223 243 D CA 0.535 54.364 54.000 -0.285 0.000 0.889 243 D CB 1.795 41.991 40.800 -1.006 0.000 1.609 243 D HN 0.973 nan 8.370 nan 0.000 0.523 244 G N 1.273 110.026 108.800 -0.079 0.000 2.331 244 G HA2 0.121 4.083 3.960 0.002 0.000 0.479 244 G HA3 0.121 4.083 3.960 0.002 0.000 0.479 244 G C -0.578 174.326 174.900 0.006 0.000 1.262 244 G CA -0.197 44.889 45.100 -0.023 0.000 1.029 244 G HN 0.612 nan 8.290 nan 0.000 0.487 245 S N -0.307 115.396 115.700 0.006 0.000 2.563 245 S HA 0.475 4.946 4.470 0.002 0.000 0.284 245 S C 1.537 176.208 174.600 0.118 0.000 1.331 245 S CA 1.026 59.227 58.200 0.001 0.000 1.047 245 S CB 0.865 64.011 63.200 -0.089 0.000 0.859 245 S HN 2.138 nan 8.310 nan 0.000 0.514 246 A N 2.675 125.530 122.820 0.059 0.000 2.303 246 A HA 0.252 4.574 4.320 0.002 0.000 0.217 246 A C 1.346 178.841 177.584 -0.149 0.000 1.205 246 A CA 0.645 52.738 52.037 0.094 0.000 0.875 246 A CB -0.089 18.958 19.000 0.078 0.000 0.910 246 A HN 0.994 nan 8.150 nan 0.000 0.501 247 T N -4.100 110.325 114.554 -0.214 0.000 3.393 247 T HA 0.548 4.899 4.350 0.002 0.000 0.298 247 T C 0.321 174.568 174.700 -0.755 0.000 1.004 247 T CA 0.344 62.268 62.100 -0.293 0.000 0.956 247 T CB 0.193 68.996 68.868 -0.108 0.000 1.182 247 T HN 0.844 nan 8.240 nan 0.000 0.497 248 G N 1.590 109.782 108.800 -1.014 0.000 2.600 248 G HA2 0.665 4.627 3.960 0.002 0.000 0.293 248 G HA3 0.665 4.627 3.960 0.002 0.000 0.293 248 G C -3.331 170.965 174.900 -1.006 0.000 1.408 248 G CA -1.301 42.912 45.100 -1.478 0.000 0.782 248 G HN 0.013 nan 8.290 nan 0.000 0.482 249 P HA 0.418 nan 4.420 nan 0.000 0.266 249 P C -0.212 177.082 177.300 -0.010 0.000 1.195 249 P CA 0.404 63.429 63.100 -0.126 0.000 0.768 249 P CB 1.596 33.279 31.700 -0.028 0.000 0.838 250 A N 2.861 125.735 122.820 0.090 0.000 2.475 250 A HA 0.535 4.857 4.320 0.002 0.000 0.281 250 A C -0.767 176.878 177.584 0.103 0.000 1.263 250 A CA -0.684 51.394 52.037 0.067 0.000 0.776 250 A CB 1.090 20.113 19.000 0.039 0.000 1.347 250 A HN 0.504 nan 8.150 nan 0.000 0.443 251 E N 0.956 121.256 120.200 0.165 0.000 2.070 251 E HA 0.391 4.742 4.350 0.002 0.000 0.261 251 E C -1.102 175.722 176.600 0.372 0.000 0.926 251 E CA -0.234 56.332 56.400 0.276 0.000 0.760 251 E CB 1.250 31.194 29.700 0.408 0.000 1.133 251 E HN 0.473 nan 8.360 nan 0.000 0.420 252 T N 3.136 117.824 114.554 0.223 0.000 2.845 252 T HA 0.406 4.758 4.350 0.002 0.000 0.288 252 T C 0.044 174.849 174.700 0.174 0.000 0.980 252 T CA -0.484 61.745 62.100 0.215 0.000 1.071 252 T CB 0.817 69.742 68.868 0.096 0.000 0.941 252 T HN 0.249 nan 8.240 nan 0.000 0.487 253 R N 1.972 122.597 120.500 0.209 0.000 2.744 253 R HA 0.576 4.918 4.340 0.002 0.000 0.279 253 R C -0.961 175.426 176.300 0.146 0.000 0.977 253 R CA -0.997 55.145 56.100 0.070 0.000 0.906 253 R CB 1.733 31.855 30.300 -0.297 0.000 1.197 253 R HN 0.427 nan 8.270 nan 0.000 0.463 254 I N 2.952 123.517 120.570 -0.008 0.000 2.355 254 I HA 0.280 4.451 4.170 0.002 0.000 0.288 254 I C -0.747 175.232 176.117 -0.230 0.000 0.999 254 I CA -0.694 60.519 61.300 -0.145 0.000 1.163 254 I CB 0.716 38.483 38.000 -0.390 0.000 1.316 254 I HN 0.496 nan 8.210 nan 0.000 0.454 255 Y N 5.540 125.706 120.300 -0.223 0.000 2.342 255 Y HA 0.391 4.942 4.550 0.002 0.000 0.334 255 Y C -0.447 175.077 175.900 -0.626 0.000 1.067 255 Y CA -0.291 57.590 58.100 -0.365 0.000 1.128 255 Y CB 1.457 39.628 38.460 -0.481 0.000 1.200 255 Y HN 0.322 nan 8.280 nan 0.000 0.464 256 Y N 4.014 124.174 120.300 -0.233 0.000 2.417 256 Y HA 0.403 4.955 4.550 0.002 0.000 0.336 256 Y C -0.928 174.866 175.900 -0.175 0.000 0.961 256 Y CA -0.925 57.101 58.100 -0.124 0.000 1.215 256 Y CB 0.271 38.684 38.460 -0.079 0.000 1.120 256 Y HN 0.389 nan 8.280 nan 0.000 0.499 257 F N 2.242 122.307 119.950 0.191 0.000 2.432 257 F HA 0.607 5.136 4.527 0.002 0.000 0.329 257 F C 0.036 175.846 175.800 0.017 0.000 1.076 257 F CA -1.165 56.902 58.000 0.111 0.000 1.018 257 F CB 1.728 40.783 39.000 0.092 0.000 1.201 257 F HN 0.184 nan 8.300 nan 0.000 0.489 258 K N 1.351 121.838 120.400 0.145 0.000 2.615 258 K HA 0.283 4.605 4.320 0.002 0.000 0.249 258 K C -0.824 175.660 176.600 -0.193 0.000 0.977 258 K CA -0.372 55.880 56.287 -0.058 0.000 0.833 258 K CB 0.848 33.308 32.500 -0.068 0.000 1.208 258 K HN 0.735 nan 8.250 nan 0.000 0.443 259 E N 2.657 122.547 120.200 -0.516 0.000 2.476 259 E HA -0.265 4.087 4.350 0.002 0.000 0.251 259 E C 0.519 176.606 176.600 -0.855 0.000 1.130 259 E CA 0.810 56.497 56.400 -1.188 0.000 0.736 259 E CB -1.412 28.019 29.700 -0.448 0.000 1.298 259 E HN 1.159 nan 8.360 nan 0.000 0.400 260 G N -0.299 108.186 108.800 -0.524 0.000 2.184 260 G HA2 -0.390 3.572 3.960 0.002 0.000 0.264 260 G HA3 -0.390 3.572 3.960 0.002 0.000 0.264 260 G C 0.230 175.156 174.900 0.044 0.000 0.975 260 G CA 1.012 46.017 45.100 -0.157 0.000 0.642 260 G HN 0.285 nan 8.290 nan 0.000 0.536 261 K N -0.137 120.311 120.400 0.081 0.000 2.123 261 K HA 0.641 4.962 4.320 0.002 0.000 0.259 261 K C 0.269 177.039 176.600 0.282 0.000 0.960 261 K CA -0.941 55.444 56.287 0.162 0.000 0.872 261 K CB 1.645 34.184 32.500 0.065 0.000 1.079 261 K HN 0.178 nan 8.250 nan 0.000 0.440 262 I N 3.915 124.637 120.570 0.253 0.000 2.379 262 I HA -0.042 4.130 4.170 0.002 0.000 0.290 262 I C 1.203 177.370 176.117 0.083 0.000 1.063 262 I CA 0.042 61.437 61.300 0.158 0.000 1.351 262 I CB 0.360 38.480 38.000 0.201 0.000 1.410 262 I HN 0.493 nan 8.210 nan 0.000 0.505 263 L N 5.707 126.959 121.223 0.049 0.000 2.202 263 L HA 0.190 4.532 4.340 0.002 0.000 0.205 263 L C 0.884 177.740 176.870 -0.024 0.000 1.083 263 L CA 0.724 55.574 54.840 0.016 0.000 0.790 263 L CB -0.164 41.903 42.059 0.012 0.000 0.942 263 L HN 0.595 nan 8.230 nan 0.000 0.452 264 K N -0.315 120.080 120.400 -0.008 0.000 2.660 264 K HA 0.207 4.529 4.320 0.002 0.000 0.285 264 K C -2.298 174.298 176.600 -0.007 0.000 0.997 264 K CA -0.768 55.474 56.287 -0.074 0.000 0.861 264 K CB 1.724 34.130 32.500 -0.156 0.000 1.469 264 K HN 0.092 nan 8.250 nan 0.000 0.395 265 W N 2.026 123.140 121.300 -0.310 0.000 3.127 265 W HA 0.598 5.259 4.660 0.002 0.000 0.330 265 W C -1.527 174.802 176.519 -0.318 0.000 1.187 265 W CA -0.629 56.380 57.345 -0.561 0.000 1.198 265 W CB 1.111 29.698 29.460 -1.456 0.000 1.408 265 W HN 0.597 nan 8.180 nan 0.000 0.529 266 E N 3.008 123.267 120.200 0.099 0.000 2.312 266 E HA 0.442 4.794 4.350 0.002 0.000 0.267 266 E C -2.501 174.264 176.600 0.274 0.000 0.894 266 E CA -2.129 54.292 56.400 0.035 0.000 0.773 266 E CB 3.089 32.886 29.700 0.162 0.000 1.241 266 E HN 0.045 nan 8.360 nan 0.000 0.432 267 P HA 0.032 nan 4.420 nan 0.000 0.274 267 P C -0.416 177.014 177.300 0.217 0.000 1.231 267 P CA -0.569 62.667 63.100 0.226 0.000 0.790 267 P CB 0.707 32.518 31.700 0.184 0.000 0.951 268 L N 2.077 123.407 121.223 0.178 0.000 2.514 268 L HA 0.359 4.700 4.340 0.002 0.000 0.280 268 L C -0.145 176.886 176.870 0.269 0.000 1.223 268 L CA 0.687 55.672 54.840 0.241 0.000 0.864 268 L CB -0.450 41.694 42.059 0.142 0.000 1.118 268 L HN 0.611 nan 8.230 nan 0.000 0.494 269 A N 2.880 125.907 122.820 0.345 0.000 2.483 269 A HA 0.977 5.298 4.320 0.002 0.000 0.286 269 A C 0.194 177.809 177.584 0.051 0.000 1.207 269 A CA -0.122 51.969 52.037 0.089 0.000 0.764 269 A CB 0.662 19.623 19.000 -0.065 0.000 1.341 269 A HN 1.930 nan 8.150 nan 0.000 0.428 270 G N -1.291 107.512 108.800 0.005 0.000 2.548 270 G HA2 0.154 4.115 3.960 0.002 0.000 0.208 270 G HA3 0.154 4.115 3.960 0.002 0.000 0.208 270 G C 0.573 175.504 174.900 0.052 0.000 1.308 270 G CA 0.732 45.839 45.100 0.011 0.000 0.924 270 G HN 2.124 nan 8.290 nan 0.000 0.540 271 T N -1.212 113.380 114.554 0.064 0.000 3.060 271 T HA 0.635 4.986 4.350 0.002 0.000 0.249 271 T C 1.275 176.079 174.700 0.173 0.000 1.079 271 T CA 1.533 63.706 62.100 0.120 0.000 1.013 271 T CB 0.246 69.200 68.868 0.143 0.000 0.975 271 T HN 2.168 nan 8.240 nan 0.000 0.518 272 A N 2.016 124.852 122.820 0.027 0.000 2.524 272 A HA 0.388 4.710 4.320 0.002 0.000 0.250 272 A C 1.282 178.947 177.584 0.135 0.000 1.078 272 A CA -0.431 51.530 52.037 -0.127 0.000 0.761 272 A CB 0.351 19.214 19.000 -0.229 0.000 1.012 272 A HN 0.160 nan 8.150 nan 0.000 0.500 273 K N 0.623 121.210 120.400 0.311 0.000 2.356 273 K HA 0.077 4.398 4.320 0.002 0.000 0.195 273 K C -0.013 176.880 176.600 0.487 0.000 1.037 273 K CA 0.881 57.388 56.287 0.366 0.000 1.014 273 K CB -0.022 32.659 32.500 0.303 0.000 0.815 273 K HN 0.888 nan 8.250 nan 0.000 0.507 274 H N -0.786 118.458 119.070 0.290 0.000 3.087 274 H HA 0.359 4.916 4.556 0.002 0.000 0.348 274 H C -1.572 173.852 175.328 0.159 0.000 1.092 274 H CA -0.501 55.715 56.048 0.280 0.000 1.285 274 H CB 1.016 31.031 29.762 0.422 0.000 1.875 274 H HN -0.212 nan 8.280 nan 0.000 0.512 275 I N 4.090 124.557 120.570 -0.171 0.000 2.465 275 I HA 0.393 4.564 4.170 0.002 0.000 0.291 275 I C -0.637 175.419 176.117 -0.103 0.000 1.014 275 I CA -0.605 60.647 61.300 -0.080 0.000 1.093 275 I CB 1.692 39.658 38.000 -0.056 0.000 1.267 275 I HN 0.660 nan 8.210 nan 0.000 0.431 276 E N 4.481 124.687 120.200 0.010 0.000 2.343 276 E HA 0.248 4.600 4.350 0.002 0.000 0.278 276 E C -0.908 175.698 176.600 0.010 0.000 0.910 276 E CA -0.680 55.742 56.400 0.037 0.000 0.757 276 E CB 2.105 31.881 29.700 0.127 0.000 1.218 276 E HN 0.495 nan 8.360 nan 0.000 0.435 277 E N 0.240 120.439 120.200 -0.001 0.000 2.197 277 E HA -0.211 4.140 4.350 0.002 0.000 0.184 277 E C -0.617 175.948 176.600 -0.058 0.000 1.439 277 E CA 0.264 56.643 56.400 -0.035 0.000 0.688 277 E CB -1.507 28.155 29.700 -0.063 0.000 1.090 277 E HN 0.371 nan 8.360 nan 0.000 0.341 278 c N 1.496 120.058 118.600 -0.063 0.000 2.653 278 c HA 0.166 4.738 4.570 0.002 0.000 0.421 278 c C 1.160 175.217 174.090 -0.056 0.000 1.334 278 c CA -0.253 56.039 56.329 -0.061 0.000 1.885 278 c CB 0.415 42.879 42.510 -0.076 0.000 2.645 278 c HN 0.416 nan 8.230 nan 0.000 0.601 279 S N 1.981 117.670 115.700 -0.019 0.000 2.438 279 S HA 0.502 4.973 4.470 0.002 0.000 0.316 279 S C -0.287 174.324 174.600 0.018 0.000 1.084 279 S CA -0.461 57.748 58.200 0.016 0.000 1.107 279 S CB 0.429 63.678 63.200 0.083 0.000 0.981 279 S HN 0.861 nan 8.310 nan 0.000 0.466 280 c N 3.233 121.838 118.600 0.008 0.000 2.667 280 c HA 0.920 5.491 4.570 0.002 0.000 0.323 280 c C -0.726 173.409 174.090 0.075 0.000 1.214 280 c CA -1.051 55.265 56.329 -0.021 0.000 1.721 280 c CB 0.368 42.833 42.510 -0.074 0.000 2.275 280 c HN 0.952 nan 8.230 nan 0.000 0.491 281 Y N -1.054 119.223 120.300 -0.039 0.000 2.609 281 Y HA 0.798 5.349 4.550 0.002 0.000 0.336 281 Y C -0.388 175.522 175.900 0.016 0.000 1.129 281 Y CA -0.895 57.206 58.100 0.002 0.000 1.040 281 Y CB 1.009 39.502 38.460 0.055 0.000 1.310 281 Y HN 0.898 nan 8.280 nan 0.000 0.460 282 G N 1.016 109.865 108.800 0.082 0.000 2.524 282 G HA2 0.668 4.630 3.960 0.002 0.000 0.310 282 G HA3 0.668 4.630 3.960 0.002 0.000 0.310 282 G C -1.879 173.146 174.900 0.208 0.000 1.279 282 G CA -1.045 44.067 45.100 0.020 0.000 0.974 282 G HN 0.948 nan 8.290 nan 0.000 0.484 283 E N -0.069 120.261 120.200 0.217 0.000 2.378 283 E HA 0.487 4.839 4.350 0.002 0.000 0.283 283 E C -0.104 176.596 176.600 0.167 0.000 0.979 283 E CA -1.140 55.460 56.400 0.333 0.000 0.795 283 E CB 0.933 30.870 29.700 0.394 0.000 1.221 283 E HN 0.510 nan 8.360 nan 0.000 0.428 284 R N 2.046 122.630 120.500 0.140 0.000 3.158 284 R HA -0.151 4.190 4.340 0.002 0.000 0.244 284 R C 0.192 176.489 176.300 -0.004 0.000 0.900 284 R CA 0.739 56.874 56.100 0.058 0.000 0.618 284 R CB -2.292 28.035 30.300 0.045 0.000 1.061 284 R HN 1.589 nan 8.270 nan 0.000 0.471 285 A N -0.503 122.276 122.820 -0.068 0.000 2.826 285 A HA -0.283 4.038 4.320 0.002 0.000 0.274 285 A C 0.324 177.767 177.584 -0.235 0.000 1.443 285 A CA 2.027 53.868 52.037 -0.326 0.000 0.833 285 A CB -0.880 17.939 19.000 -0.302 0.000 1.023 285 A HN 0.729 nan 8.150 nan 0.000 0.600 286 E N -0.932 119.197 120.200 -0.117 0.000 2.293 286 E HA 0.715 5.066 4.350 0.002 0.000 0.270 286 E C -0.920 175.618 176.600 -0.103 0.000 0.879 286 E CA -0.888 55.459 56.400 -0.087 0.000 0.756 286 E CB 1.237 30.908 29.700 -0.048 0.000 1.208 286 E HN 0.459 nan 8.360 nan 0.000 0.428 287 I N 3.116 123.618 120.570 -0.113 0.000 2.362 287 I HA 0.252 4.424 4.170 0.002 0.000 0.289 287 I C -0.527 175.445 176.117 -0.243 0.000 0.994 287 I CA -0.433 60.761 61.300 -0.176 0.000 1.158 287 I CB 2.030 39.973 38.000 -0.094 0.000 1.315 287 I HN 0.416 nan 8.210 nan 0.000 0.451 288 T N 5.105 119.367 114.554 -0.487 0.000 2.771 288 T HA 0.377 4.729 4.350 0.002 0.000 0.281 288 T C -0.612 173.862 174.700 -0.376 0.000 0.982 288 T CA -0.315 61.512 62.100 -0.455 0.000 0.978 288 T CB 0.714 69.214 68.868 -0.613 0.000 0.930 288 T HN 0.499 nan 8.240 nan 0.000 0.447 289 c N 3.318 121.811 118.600 -0.179 0.000 2.369 289 c HA 0.634 5.206 4.570 0.002 0.000 0.322 289 c C 0.614 174.670 174.090 -0.058 0.000 1.258 289 c CA -0.825 55.441 56.329 -0.105 0.000 1.487 289 c CB 0.789 43.242 42.510 -0.096 0.000 2.165 289 c HN 0.855 nan 8.230 nan 0.000 0.483 290 T N 2.820 117.362 114.554 -0.020 0.000 2.756 290 T HA 0.474 4.825 4.350 0.002 0.000 0.290 290 T C 0.190 174.880 174.700 -0.017 0.000 0.985 290 T CA -0.211 61.881 62.100 -0.014 0.000 0.955 290 T CB 0.360 69.230 68.868 0.002 0.000 0.930 290 T HN 0.825 nan 8.240 nan 0.000 0.451 291 c N 2.195 120.775 118.600 -0.033 0.000 2.880 291 c HA 0.803 5.375 4.570 0.002 0.000 0.387 291 c C 0.064 174.150 174.090 -0.006 0.000 2.619 291 c CA -0.976 55.336 56.329 -0.028 0.000 1.790 291 c CB 0.834 43.321 42.510 -0.039 0.000 2.560 291 c HN 0.835 nan 8.230 nan 0.000 0.452 292 K N 1.134 121.546 120.400 0.021 0.000 2.507 292 K HA 0.286 4.607 4.320 0.002 0.000 0.251 292 K C -2.100 174.597 176.600 0.161 0.000 0.943 292 K CA -0.041 56.287 56.287 0.069 0.000 0.794 292 K CB 1.580 34.101 32.500 0.034 0.000 1.188 292 K HN 0.752 nan 8.250 nan 0.000 0.428 293 D N 3.652 124.179 120.400 0.211 0.000 2.456 293 D HA 0.086 4.728 4.640 0.002 0.000 0.219 293 D C 0.407 176.862 176.300 0.259 0.000 1.126 293 D CA -0.102 54.095 54.000 0.328 0.000 0.890 293 D CB 0.877 41.897 40.800 0.366 0.000 1.025 293 D HN 0.771 nan 8.370 nan 0.000 0.511 294 N N 3.251 122.125 118.700 0.291 0.000 2.188 294 N HA -0.145 4.597 4.740 0.002 0.000 0.184 294 N C 1.381 176.932 175.510 0.068 0.000 1.018 294 N CA 0.910 54.039 53.050 0.133 0.000 0.858 294 N CB -0.031 38.536 38.487 0.134 0.000 0.989 294 N HN 0.485 nan 8.380 nan 0.000 0.426 295 W N 1.057 122.164 121.300 -0.322 0.000 2.352 295 W HA -0.101 4.561 4.660 0.002 0.000 0.322 295 W C 1.527 177.992 176.519 -0.091 0.000 1.208 295 W CA 1.851 59.037 57.345 -0.266 0.000 1.286 295 W CB -0.522 28.709 29.460 -0.382 0.000 1.167 295 W HN 0.222 nan 8.180 nan 0.000 0.469 296 Q N -1.871 117.833 119.800 -0.161 0.000 2.384 296 Q HA 0.233 4.575 4.340 0.002 0.000 0.264 296 Q C 0.949 176.860 176.000 -0.148 0.000 0.825 296 Q CA 0.430 56.048 55.803 -0.308 0.000 0.984 296 Q CB 0.529 28.858 28.738 -0.682 0.000 1.183 296 Q HN 0.104 nan 8.270 nan 0.000 0.537 297 G N 0.087 108.866 108.800 -0.035 0.000 2.370 297 G HA2 0.273 4.235 3.960 0.002 0.000 0.272 297 G HA3 0.273 4.235 3.960 0.002 0.000 0.272 297 G C 0.102 175.050 174.900 0.080 0.000 1.208 297 G CA -0.249 44.863 45.100 0.020 0.000 0.856 297 G HN 0.016 nan 8.290 nan 0.000 0.500 298 S N 0.920 116.669 115.700 0.083 0.000 2.511 298 S HA 0.033 4.504 4.470 0.002 0.000 0.214 298 S C 1.031 175.675 174.600 0.074 0.000 0.997 298 S CA -0.358 57.895 58.200 0.088 0.000 0.908 298 S CB -0.062 63.204 63.200 0.110 0.000 0.803 298 S HN 0.842 nan 8.310 nan 0.000 0.504 299 N N 1.783 120.542 118.700 0.098 0.000 2.495 299 N HA 0.227 4.969 4.740 0.002 0.000 0.280 299 N C -0.636 175.000 175.510 0.211 0.000 1.168 299 N CA -0.443 52.666 53.050 0.098 0.000 0.978 299 N CB 0.505 39.041 38.487 0.082 0.000 1.191 299 N HN 0.014 nan 8.380 nan 0.000 0.497 300 R N 0.335 120.934 120.500 0.165 0.000 2.312 300 R HA 0.391 4.733 4.340 0.002 0.000 0.311 300 R C -2.126 174.237 176.300 0.105 0.000 1.004 300 R CA -1.640 54.539 56.100 0.133 0.000 0.902 300 R CB 1.148 31.466 30.300 0.030 0.000 1.073 300 R HN 0.542 nan 8.270 nan 0.000 0.457 301 P HA 0.048 nan 4.420 nan 0.000 0.271 301 P C -0.677 176.508 177.300 -0.192 0.000 1.218 301 P CA -0.082 62.758 63.100 -0.435 0.000 0.780 301 P CB 1.020 32.419 31.700 -0.502 0.000 0.901 302 V N 4.355 124.160 119.914 -0.182 0.000 2.709 302 V HA 0.415 4.536 4.120 0.002 0.000 0.308 302 V C 0.271 176.324 176.094 -0.068 0.000 1.062 302 V CA -0.588 61.660 62.300 -0.087 0.000 0.901 302 V CB 2.003 33.801 31.823 -0.041 0.000 1.003 302 V HN 0.396 nan 8.190 nan 0.000 0.425 303 I N 4.481 125.022 120.570 -0.048 0.000 2.389 303 I HA 0.540 4.711 4.170 0.002 0.000 0.288 303 I C 0.005 176.114 176.117 -0.014 0.000 0.999 303 I CA -0.485 60.813 61.300 -0.004 0.000 1.129 303 I CB 1.663 39.650 38.000 -0.021 0.000 1.288 303 I HN 0.434 nan 8.210 nan 0.000 0.444 304 R N 6.697 127.210 120.500 0.022 0.000 2.295 304 R HA 0.666 5.007 4.340 0.002 0.000 0.324 304 R C -0.985 175.349 176.300 0.056 0.000 0.968 304 R CA -0.621 55.477 56.100 -0.002 0.000 0.837 304 R CB 1.700 31.995 30.300 -0.008 0.000 1.133 304 R HN 0.534 nan 8.270 nan 0.000 0.450 305 I N 1.595 122.184 120.570 0.031 0.000 2.441 305 I HA 0.164 4.335 4.170 0.002 0.000 0.295 305 I C -0.287 175.872 176.117 0.070 0.000 0.994 305 I CA -0.709 60.650 61.300 0.098 0.000 1.144 305 I CB 1.891 39.935 38.000 0.074 0.000 1.314 305 I HN 0.400 nan 8.210 nan 0.000 0.445 306 D N 8.372 128.832 120.400 0.101 0.000 2.412 306 D HA 0.232 4.873 4.640 0.002 0.000 0.224 306 D C -1.766 174.580 176.300 0.077 0.000 1.093 306 D CA -2.266 51.757 54.000 0.039 0.000 0.850 306 D CB 1.707 42.511 40.800 0.008 0.000 1.046 306 D HN 0.226 nan 8.370 nan 0.000 0.507 307 P HA -0.054 nan 4.420 nan 0.000 0.233 307 P C 1.197 178.548 177.300 0.086 0.000 1.167 307 P CA 0.168 63.356 63.100 0.148 0.000 0.770 307 P CB 0.833 32.626 31.700 0.155 0.000 0.837 308 V N 0.727 120.665 119.914 0.041 0.000 2.374 308 V HA 0.024 4.145 4.120 0.002 0.000 0.241 308 V C 2.726 178.791 176.094 -0.047 0.000 1.034 308 V CA 1.878 64.199 62.300 0.035 0.000 1.037 308 V CB -1.435 30.424 31.823 0.061 0.000 0.682 308 V HN 0.050 nan 8.190 nan 0.000 0.463 309 A N -0.948 121.834 122.820 -0.064 0.000 2.119 309 A HA 0.059 4.381 4.320 0.002 0.000 0.216 309 A C 1.361 178.821 177.584 -0.208 0.000 1.152 309 A CA 0.722 52.697 52.037 -0.104 0.000 0.708 309 A CB -0.529 18.427 19.000 -0.073 0.000 0.805 309 A HN 0.542 nan 8.150 nan 0.000 0.460 310 M N 0.261 119.697 119.600 -0.274 0.000 2.298 310 M HA -0.156 4.325 4.480 0.002 0.000 0.196 310 M C 0.000 176.021 176.300 -0.465 0.000 0.531 310 M CA 0.857 55.714 55.300 -0.738 0.000 0.459 310 M CB -2.547 29.442 32.600 -1.019 0.000 1.279 310 M HN 0.644 nan 8.290 nan 0.000 0.915 311 T N -2.727 111.784 114.554 -0.072 0.000 2.887 311 T HA 0.939 5.290 4.350 0.002 0.000 0.292 311 T C -0.557 174.276 174.700 0.222 0.000 1.087 311 T CA -0.697 61.444 62.100 0.068 0.000 1.009 311 T CB 2.900 71.747 68.868 -0.036 0.000 1.203 311 T HN 0.537 nan 8.240 nan 0.000 0.518 312 H N -1.101 118.004 119.070 0.059 0.000 2.960 312 H HA 0.762 5.320 4.556 0.002 0.000 0.323 312 H C -1.330 174.009 175.328 0.018 0.000 1.326 312 H CA -0.669 55.407 56.048 0.047 0.000 1.124 312 H CB 1.277 31.079 29.762 0.066 0.000 1.853 312 H HN 1.034 nan 8.280 nan 0.000 0.536 313 T N -1.188 113.337 114.554 -0.049 0.000 2.865 313 T HA 0.639 4.990 4.350 0.002 0.000 0.294 313 T C -0.522 174.208 174.700 0.050 0.000 1.119 313 T CA -0.495 61.546 62.100 -0.097 0.000 1.007 313 T CB 1.676 70.514 68.868 -0.050 0.000 1.225 313 T HN 1.041 nan 8.240 nan 0.000 0.515 314 S N 0.246 115.958 115.700 0.020 0.000 2.541 314 S HA 0.784 5.256 4.470 0.002 0.000 0.271 314 S C -1.014 173.578 174.600 -0.013 0.000 1.133 314 S CA -0.633 57.578 58.200 0.019 0.000 0.876 314 S CB 2.172 65.399 63.200 0.046 0.000 1.105 314 S HN 1.381 nan 8.310 nan 0.000 0.470 315 Q N 0.908 120.672 119.800 -0.059 0.000 2.813 315 Q HA 0.602 4.944 4.340 0.002 0.000 0.338 315 Q C -1.924 173.999 176.000 -0.129 0.000 0.785 315 Q CA -1.039 54.757 55.803 -0.012 0.000 0.834 315 Q CB 0.540 29.307 28.738 0.049 0.000 1.329 315 Q HN 0.677 nan 8.270 nan 0.000 0.511 316 Y N -0.134 120.183 120.300 0.027 0.000 2.562 316 Y HA 0.548 5.100 4.550 0.003 0.000 0.343 316 Y C -0.114 175.794 175.900 0.013 0.000 1.025 316 Y CA -1.093 57.021 58.100 0.023 0.000 1.082 316 Y CB 1.775 40.251 38.460 0.027 0.000 1.264 316 Y HN 0.463 nan 8.280 nan 0.000 0.478 317 I N 2.037 122.709 120.570 0.170 0.000 2.587 317 I HA -0.136 4.035 4.170 0.002 0.000 0.284 317 I C 0.549 176.713 176.117 0.078 0.000 1.134 317 I CA 0.152 61.502 61.300 0.084 0.000 1.410 317 I CB 0.398 38.422 38.000 0.040 0.000 1.392 317 I HN 0.852 nan 8.210 nan 0.000 0.545 318 c N 3.517 122.147 118.600 0.051 0.000 2.425 318 c HA -0.118 4.454 4.570 0.002 0.000 0.277 318 c C 1.902 175.983 174.090 -0.015 0.000 1.280 318 c CA 0.321 56.666 56.329 0.027 0.000 1.744 318 c CB -0.800 41.722 42.510 0.020 0.000 1.989 318 c HN 0.879 nan 8.230 nan 0.000 0.491 319 S N 1.866 117.548 115.700 -0.030 0.000 2.573 319 S HA -0.022 4.450 4.470 0.002 0.000 0.297 319 S C -0.776 173.756 174.600 -0.113 0.000 1.280 319 S CA -0.545 57.616 58.200 -0.065 0.000 1.061 319 S CB 0.667 63.827 63.200 -0.066 0.000 0.812 319 S HN 0.394 nan 8.310 nan 0.000 0.500 320 P HA -0.000 nan 4.420 nan 0.000 0.234 320 P C 0.071 177.249 177.300 -0.203 0.000 1.167 320 P CA 0.385 63.358 63.100 -0.213 0.000 0.763 320 P CB -0.097 31.503 31.700 -0.167 0.000 0.835 321 V N 2.637 122.462 119.914 -0.149 0.000 2.326 321 V HA 0.042 4.163 4.120 0.002 0.000 0.249 321 V C 0.967 176.977 176.094 -0.141 0.000 1.114 321 V CA -0.161 62.057 62.300 -0.136 0.000 1.028 321 V CB -0.740 31.012 31.823 -0.118 0.000 1.170 321 V HN -0.012 nan 8.190 nan 0.000 0.494 322 L N 4.703 125.832 121.223 -0.157 0.000 2.416 322 L HA 0.251 4.592 4.340 0.002 0.000 0.272 322 L C 1.380 178.189 176.870 -0.103 0.000 1.161 322 L CA 0.203 54.964 54.840 -0.132 0.000 0.845 322 L CB 0.872 42.845 42.059 -0.143 0.000 1.119 322 L HN 0.727 nan 8.230 nan 0.000 0.464 323 T N -3.714 110.790 114.554 -0.084 0.000 3.084 323 T HA 0.140 4.492 4.350 0.002 0.000 0.270 323 T C 0.279 174.943 174.700 -0.059 0.000 1.008 323 T CA -0.527 61.514 62.100 -0.100 0.000 0.900 323 T CB 0.133 68.915 68.868 -0.144 0.000 1.084 323 T HN 0.434 nan 8.240 nan 0.000 0.538 324 D N 1.877 122.267 120.400 -0.017 0.000 2.451 324 D HA 0.361 5.002 4.640 0.002 0.000 0.259 324 D C -0.555 175.757 176.300 0.021 0.000 1.201 324 D CA -0.406 53.603 54.000 0.015 0.000 1.028 324 D CB 1.140 41.968 40.800 0.045 0.000 1.095 324 D HN 0.319 nan 8.370 nan 0.000 0.539 325 N N 0.342 119.070 118.700 0.048 0.000 2.406 325 N HA 0.220 4.961 4.740 0.002 0.000 0.283 325 N C -2.984 172.571 175.510 0.075 0.000 1.074 325 N CA -1.210 51.876 53.050 0.060 0.000 0.916 325 N CB 2.590 41.125 38.487 0.080 0.000 1.639 325 N HN 0.088 nan 8.380 nan 0.000 0.485 326 P HA 0.182 nan 4.420 nan 0.000 0.271 326 P C -0.905 176.423 177.300 0.046 0.000 1.244 326 P CA 0.126 63.259 63.100 0.055 0.000 0.793 326 P CB 0.954 32.686 31.700 0.052 0.000 0.984 327 R N -1.376 119.147 120.500 0.038 0.000 2.716 327 R HA 0.640 4.981 4.340 0.002 0.000 0.271 327 R C -3.141 173.182 176.300 0.039 0.000 1.028 327 R CA -2.100 54.024 56.100 0.039 0.000 0.883 327 R CB 0.234 30.548 30.300 0.023 0.000 1.250 327 R HN 0.118 nan 8.270 nan 0.000 0.465 328 P HA 0.123 nan 4.420 nan 0.000 0.277 328 P C -0.774 176.543 177.300 0.028 0.000 1.276 328 P CA -0.632 62.505 63.100 0.061 0.000 0.788 328 P CB 0.415 32.193 31.700 0.130 0.000 1.114 329 N N 0.487 119.199 118.700 0.021 0.000 2.444 329 N HA 0.054 4.795 4.740 0.002 0.000 0.255 329 N C -0.377 175.108 175.510 -0.041 0.000 1.255 329 N CA 0.102 53.146 53.050 -0.010 0.000 0.933 329 N CB -0.080 38.404 38.487 -0.005 0.000 1.143 329 N HN 0.360 nan 8.380 nan 0.000 0.453 330 D N 1.849 122.205 120.400 -0.073 0.000 2.450 330 D HA 0.120 4.761 4.640 0.002 0.000 0.247 330 D C -1.421 174.809 176.300 -0.115 0.000 1.162 330 D CA -0.425 53.498 54.000 -0.127 0.000 0.879 330 D CB 0.440 41.173 40.800 -0.113 0.000 1.163 330 D HN 0.334 nan 8.370 nan 0.000 0.472 331 P HA 0.122 nan 4.420 nan 0.000 0.302 331 P C 0.584 177.824 177.300 -0.101 0.000 1.307 331 P CA -0.182 62.852 63.100 -0.110 0.000 0.754 331 P CB 0.546 32.166 31.700 -0.134 0.000 1.298 332 T N -4.156 110.362 114.554 -0.061 0.000 3.022 332 T HA 0.247 4.599 4.350 0.002 0.000 0.250 332 T C 0.701 175.367 174.700 -0.056 0.000 1.060 332 T CA 0.032 62.100 62.100 -0.054 0.000 1.013 332 T CB -0.324 68.525 68.868 -0.031 0.000 0.982 332 T HN 0.296 nan 8.240 nan 0.000 0.508 336 K N -0.606 119.820 120.400 0.044 0.000 2.397 336 K HA 0.470 4.791 4.320 0.002 0.000 0.253 336 K C -0.043 176.574 176.600 0.028 0.000 0.932 336 K CA -0.792 55.516 56.287 0.035 0.000 0.795 336 K CB 2.083 34.593 32.500 0.016 0.000 1.159 336 K HN 0.441 nan 8.250 nan 0.000 0.424 337 c N 1.645 120.272 118.600 0.044 0.000 2.504 337 c HA 0.036 4.608 4.570 0.002 0.000 0.279 337 c C 1.072 175.254 174.090 0.154 0.000 1.358 337 c CA 0.233 56.615 56.329 0.089 0.000 1.747 337 c CB -0.762 41.783 42.510 0.060 0.000 2.037 337 c HN 0.868 nan 8.230 nan 0.000 0.503 338 N N -0.165 118.601 118.700 0.110 0.000 2.240 338 N HA 0.157 4.898 4.740 0.002 0.000 0.240 338 N C -1.183 174.392 175.510 0.108 0.000 1.277 338 N CA 0.069 53.223 53.050 0.173 0.000 0.873 338 N CB 0.587 39.136 38.487 0.103 0.000 1.222 338 N HN 0.434 nan 8.380 nan 0.000 0.507 339 D N 0.278 120.590 120.400 -0.147 0.000 2.661 339 D HA 0.235 4.876 4.640 0.002 0.000 0.228 339 D C -2.829 172.953 176.300 -0.863 0.000 1.183 339 D CA -1.317 52.481 54.000 -0.338 0.000 0.844 339 D CB 2.912 43.588 40.800 -0.207 0.000 1.555 339 D HN -0.145 nan 8.370 nan 0.000 0.453 340 P HA 0.007 nan 4.420 nan 0.000 0.268 340 P C -0.823 176.237 177.300 -0.400 0.000 1.205 340 P CA -0.061 62.579 63.100 -0.767 0.000 0.771 340 P CB 0.433 31.884 31.700 -0.415 0.000 0.858 341 Y N 5.992 126.088 120.300 -0.340 0.000 2.336 341 Y HA 0.282 4.833 4.550 0.002 0.000 0.335 341 Y C -1.923 173.878 175.900 -0.166 0.000 1.046 341 Y CA -1.953 56.022 58.100 -0.210 0.000 1.198 341 Y CB 0.709 39.081 38.460 -0.146 0.000 1.182 341 Y HN 0.332 nan 8.280 nan 0.000 0.502 342 P HA 0.405 nan 4.420 nan 0.000 0.279 342 P C 0.038 177.186 177.300 -0.254 0.000 1.276 342 P CA 0.539 63.413 63.100 -0.377 0.000 0.801 342 P CB 1.887 33.353 31.700 -0.390 0.000 1.127 343 G N -0.799 107.915 108.800 -0.143 0.000 2.545 343 G HA2 -0.119 3.842 3.960 0.002 0.000 0.195 343 G HA3 -0.119 3.842 3.960 0.002 0.000 0.195 343 G C -0.058 174.829 174.900 -0.022 0.000 1.009 343 G CA -0.370 44.693 45.100 -0.060 0.000 0.703 343 G HN 0.611 nan 8.290 nan 0.000 0.479 344 N N 0.943 119.631 118.700 -0.020 0.000 2.397 344 N HA 0.421 5.162 4.740 0.002 0.000 0.291 344 N C -1.699 173.807 175.510 -0.006 0.000 1.065 344 N CA -0.574 52.477 53.050 0.002 0.000 0.884 344 N CB 1.671 40.173 38.487 0.026 0.000 1.551 344 N HN 0.177 nan 8.380 nan 0.000 0.487 345 N N 0.556 119.262 118.700 0.010 0.000 2.362 345 N HA 0.322 5.063 4.740 0.002 0.000 0.299 345 N C -0.473 175.076 175.510 0.064 0.000 1.170 345 N CA -0.447 52.623 53.050 0.033 0.000 0.825 345 N CB 0.905 39.420 38.487 0.048 0.000 1.299 345 N HN 0.502 nan 8.380 nan 0.000 0.502 346 N N 0.149 118.910 118.700 0.102 0.000 2.686 346 N HA -0.255 4.486 4.740 0.002 0.000 0.261 346 N C -1.097 174.453 175.510 0.065 0.000 1.001 346 N CA 0.535 53.636 53.050 0.086 0.000 0.764 346 N CB -0.722 37.811 38.487 0.076 0.000 0.898 346 N HN 0.544 nan 8.380 nan 0.000 0.544 347 N N -0.818 117.924 118.700 0.070 0.000 3.322 347 N HA 0.735 5.476 4.740 0.002 0.000 0.233 347 N C -0.642 174.917 175.510 0.082 0.000 1.399 347 N CA 0.411 53.505 53.050 0.073 0.000 0.894 347 N CB 1.551 40.076 38.487 0.062 0.000 1.440 347 N HN 0.323 nan 8.380 nan 0.000 0.503 348 G N -0.769 108.086 108.800 0.092 0.000 2.333 348 G HA2 0.469 4.430 3.960 0.002 0.000 0.288 348 G HA3 0.469 4.430 3.960 0.002 0.000 0.288 348 G C -2.064 172.898 174.900 0.103 0.000 1.286 348 G CA 0.173 45.326 45.100 0.089 0.000 0.865 348 G HN 0.981 nan 8.290 nan 0.000 0.506 349 V N -0.160 119.794 119.914 0.066 0.000 2.969 349 V HA 0.712 4.834 4.120 0.002 0.000 0.304 349 V C -0.271 175.732 176.094 -0.152 0.000 1.192 349 V CA -0.778 61.545 62.300 0.037 0.000 0.962 349 V CB 1.871 33.784 31.823 0.149 0.000 1.045 349 V HN 1.077 nan 8.190 nan 0.000 0.428 350 K N 3.495 123.546 120.400 -0.582 0.000 2.448 350 K HA 0.577 4.899 4.320 0.002 0.000 0.278 350 K C 0.066 176.545 176.600 -0.201 0.000 1.009 350 K CA 0.912 56.885 56.287 -0.523 0.000 0.995 350 K CB 0.729 32.625 32.500 -1.006 0.000 0.917 350 K HN 1.033 nan 8.250 nan 0.000 0.481 351 G N 2.359 111.128 108.800 -0.051 0.000 2.870 351 G HA2 0.681 4.642 3.960 0.002 0.000 0.299 351 G HA3 0.681 4.642 3.960 0.002 0.000 0.299 351 G C -1.551 173.440 174.900 0.151 0.000 1.324 351 G CA -0.760 44.389 45.100 0.082 0.000 0.808 351 G HN 0.666 nan 8.290 nan 0.000 0.535 352 F N -1.433 118.470 119.950 -0.078 0.000 2.877 352 F HA 0.867 5.396 4.527 0.002 0.000 0.319 352 F C -0.548 175.191 175.800 -0.102 0.000 1.174 352 F CA -0.781 57.156 58.000 -0.105 0.000 0.903 352 F CB 1.466 40.377 39.000 -0.149 0.000 1.357 352 F HN 1.275 nan 8.300 nan 0.000 0.472 353 S N -0.570 114.958 115.700 -0.287 0.000 2.595 353 S HA 0.664 5.135 4.470 0.002 0.000 0.270 353 S C -2.464 172.056 174.600 -0.134 0.000 1.145 353 S CA -0.826 57.193 58.200 -0.301 0.000 0.825 353 S CB 1.410 64.515 63.200 -0.158 0.000 1.107 353 S HN 0.866 nan 8.310 nan 0.000 0.461 354 Y N 0.780 121.138 120.300 0.098 0.000 2.338 354 Y HA 0.557 5.108 4.550 0.002 0.000 0.328 354 Y C -0.546 175.446 175.900 0.154 0.000 0.965 354 Y CA -0.715 57.402 58.100 0.028 0.000 1.208 354 Y CB 1.591 40.030 38.460 -0.035 0.000 1.132 354 Y HN 0.591 nan 8.280 nan 0.000 0.469 355 L N 4.257 125.682 121.223 0.336 0.000 2.272 355 L HA 0.410 4.751 4.340 0.002 0.000 0.284 355 L C -0.509 176.517 176.870 0.260 0.000 1.045 355 L CA -0.172 54.817 54.840 0.249 0.000 0.842 355 L CB 0.838 43.009 42.059 0.187 0.000 1.224 355 L HN 0.558 nan 8.230 nan 0.000 0.430 356 D N 2.796 123.320 120.400 0.207 0.000 2.968 356 D HA 0.392 5.033 4.640 0.002 0.000 0.301 356 D C 0.700 177.072 176.300 0.120 0.000 1.226 356 D CA 0.643 54.749 54.000 0.176 0.000 0.746 356 D CB 0.659 41.577 40.800 0.196 0.000 1.278 356 D HN 0.627 nan 8.370 nan 0.000 0.544 357 G N 0.144 108.999 108.800 0.092 0.000 2.611 357 G HA2 -0.374 3.587 3.960 0.002 0.000 0.301 357 G HA3 -0.374 3.587 3.960 0.002 0.000 0.301 357 G C 1.430 176.360 174.900 0.050 0.000 1.233 357 G CA 1.259 46.396 45.100 0.061 0.000 0.993 357 G HN 0.992 nan 8.290 nan 0.000 0.553 358 V N -1.393 118.545 119.914 0.040 0.000 2.626 358 V HA 0.072 4.193 4.120 0.002 0.000 0.252 358 V C 1.742 177.860 176.094 0.040 0.000 1.067 358 V CA 2.676 64.990 62.300 0.023 0.000 1.081 358 V CB -0.578 31.258 31.823 0.021 0.000 0.686 358 V HN 0.740 nan 8.190 nan 0.000 0.468 359 N N 1.232 119.985 118.700 0.089 0.000 2.878 359 N HA 0.083 4.825 4.740 0.002 0.000 0.282 359 N C -0.227 175.429 175.510 0.244 0.000 1.284 359 N CA 0.218 53.365 53.050 0.163 0.000 1.053 359 N CB -0.802 37.761 38.487 0.127 0.000 1.382 359 N HN 0.597 nan 8.380 nan 0.000 0.529 360 T N 0.386 115.031 114.554 0.153 0.000 2.767 360 T HA 0.347 4.699 4.350 0.002 0.000 0.284 360 T C -0.915 173.866 174.700 0.137 0.000 0.973 360 T CA -0.221 61.986 62.100 0.177 0.000 0.996 360 T CB 0.525 69.438 68.868 0.074 0.000 0.927 360 T HN 0.189 nan 8.240 nan 0.000 0.456 361 W N 3.212 124.596 121.300 0.139 0.000 2.839 361 W HA 0.623 5.285 4.660 0.002 0.000 0.334 361 W C -1.042 175.478 176.519 0.001 0.000 1.064 361 W CA -0.819 56.612 57.345 0.143 0.000 1.236 361 W CB 1.185 30.864 29.460 0.365 0.000 1.405 361 W HN 0.352 nan 8.180 nan 0.000 0.478 362 L N 3.326 124.607 121.223 0.097 0.000 2.329 362 L HA 0.857 5.198 4.340 0.002 0.000 0.279 362 L C 0.683 177.368 176.870 -0.309 0.000 1.014 362 L CA -0.969 53.773 54.840 -0.163 0.000 0.814 362 L CB 1.280 43.246 42.059 -0.155 0.000 1.257 362 L HN 0.553 nan 8.230 nan 0.000 0.424 363 G N 2.193 110.613 108.800 -0.633 0.000 2.410 363 G HA2 0.817 4.779 3.960 0.002 0.000 0.330 363 G HA3 0.817 4.779 3.960 0.002 0.000 0.330 363 G C -0.930 173.623 174.900 -0.579 0.000 1.142 363 G CA -0.491 44.230 45.100 -0.632 0.000 0.902 363 G HN 0.798 nan 8.290 nan 0.000 0.491 364 R N -0.832 119.122 120.500 -0.910 0.000 2.709 364 R HA 0.507 4.848 4.340 0.002 0.000 0.270 364 R C -0.461 175.345 176.300 -0.824 0.000 1.038 364 R CA -0.789 54.910 56.100 -0.670 0.000 0.872 364 R CB 0.257 30.350 30.300 -0.346 0.000 1.259 364 R HN 0.680 nan 8.270 nan 0.000 0.473 365 T N -0.514 113.829 114.554 -0.350 0.000 2.898 365 T HA 0.259 4.611 4.350 0.002 0.000 0.301 365 T C 1.454 176.076 174.700 -0.130 0.000 1.049 365 T CA -0.633 61.389 62.100 -0.129 0.000 1.095 365 T CB 0.571 69.475 68.868 0.060 0.000 0.976 365 T HN 0.554 nan 8.240 nan 0.000 0.539 366 I N 0.773 121.307 120.570 -0.059 0.000 2.277 366 I HA -0.034 4.137 4.170 0.002 0.000 0.243 366 I C 2.002 178.105 176.117 -0.022 0.000 1.094 366 I CA 0.542 61.814 61.300 -0.047 0.000 1.393 366 I CB -0.384 37.605 38.000 -0.018 0.000 1.078 366 I HN 0.697 nan 8.210 nan 0.000 0.417 367 S N 1.458 117.164 115.700 0.009 0.000 2.560 367 S HA 0.069 4.540 4.470 0.002 0.000 0.284 367 S C 1.072 175.686 174.600 0.024 0.000 1.327 367 S CA -0.390 57.825 58.200 0.025 0.000 1.055 367 S CB 0.544 63.780 63.200 0.060 0.000 0.868 367 S HN 0.339 nan 8.310 nan 0.000 0.506 368 I N 2.232 122.814 120.570 0.019 0.000 3.603 368 I HA 0.335 4.506 4.170 0.002 0.000 0.297 368 I C 1.497 177.636 176.117 0.037 0.000 1.269 368 I CA 0.541 61.852 61.300 0.018 0.000 1.361 368 I CB -0.217 37.788 38.000 0.009 0.000 1.063 368 I HN 0.555 nan 8.210 nan 0.000 0.448 369 A N 1.005 123.855 122.820 0.050 0.000 1.993 369 A HA 0.351 4.673 4.320 0.002 0.000 0.207 369 A C 1.276 178.913 177.584 0.087 0.000 1.224 369 A CA 0.818 52.891 52.037 0.061 0.000 0.749 369 A CB -0.185 18.849 19.000 0.057 0.000 0.884 369 A HN 0.568 nan 8.150 nan 0.000 0.467 370 S N -1.502 114.271 115.700 0.121 0.000 2.720 370 S HA 0.587 5.059 4.470 0.002 0.000 0.287 370 S C -0.683 174.043 174.600 0.209 0.000 1.168 370 S CA -0.855 57.446 58.200 0.168 0.000 0.832 370 S CB 0.853 64.194 63.200 0.235 0.000 1.166 370 S HN 0.226 nan 8.310 nan 0.000 0.493 371 R N 1.112 121.762 120.500 0.249 0.000 3.268 371 R HA 0.454 4.796 4.340 0.002 0.000 0.217 371 R C -0.437 176.123 176.300 0.433 0.000 1.568 371 R CA -0.011 56.261 56.100 0.288 0.000 1.322 371 R CB 0.003 30.446 30.300 0.238 0.000 1.280 371 R HN 0.508 nan 8.270 nan 0.000 0.667 372 S N 0.867 116.758 115.700 0.319 0.000 2.571 372 S HA 0.651 5.123 4.470 0.002 0.000 0.284 372 S C -0.162 174.519 174.600 0.135 0.000 1.128 372 S CA 0.132 58.468 58.200 0.225 0.000 0.970 372 S CB 1.424 64.696 63.200 0.120 0.000 1.039 372 S HN 0.846 nan 8.310 nan 0.000 0.485 373 G N 2.629 111.499 108.800 0.117 0.000 2.880 373 G HA2 -0.112 3.849 3.960 0.002 0.000 0.617 373 G HA3 -0.112 3.849 3.960 0.002 0.000 0.617 373 G C -1.296 173.740 174.900 0.227 0.000 1.493 373 G CA -0.005 45.169 45.100 0.124 0.000 0.916 373 G HN 1.299 nan 8.290 nan 0.000 0.553 374 Y N 0.411 120.761 120.300 0.084 0.000 2.424 374 Y HA 0.525 5.076 4.550 0.002 0.000 0.323 374 Y C -0.349 175.598 175.900 0.078 0.000 1.174 374 Y CA -0.107 58.044 58.100 0.085 0.000 1.060 374 Y CB 1.506 40.044 38.460 0.130 0.000 1.314 374 Y HN 1.087 nan 8.280 nan 0.000 0.439 375 E N 4.970 125.010 120.200 -0.265 0.000 2.408 375 E HA 0.628 4.980 4.350 0.002 0.000 0.275 375 E C -1.720 174.780 176.600 -0.166 0.000 0.935 375 E CA -1.302 55.058 56.400 -0.067 0.000 0.775 375 E CB 2.417 32.088 29.700 -0.048 0.000 1.277 375 E HN 0.347 nan 8.360 nan 0.000 0.455 376 M N 2.365 121.981 119.600 0.028 0.000 2.294 376 M HA 0.464 4.945 4.480 0.002 0.000 0.335 376 M C -1.061 175.428 176.300 0.316 0.000 1.079 376 M CA -0.730 54.622 55.300 0.086 0.000 0.982 376 M CB 1.038 33.654 32.600 0.027 0.000 1.651 376 M HN 0.608 nan 8.290 nan 0.000 0.437 377 L N 2.504 123.850 121.223 0.205 0.000 2.385 377 L HA 0.517 4.859 4.340 0.002 0.000 0.273 377 L C 0.043 176.750 176.870 -0.272 0.000 0.990 377 L CA -0.722 54.113 54.840 -0.008 0.000 0.821 377 L CB 2.333 44.342 42.059 -0.084 0.000 1.279 377 L HN 0.622 nan 8.230 nan 0.000 0.412 378 K N 2.955 122.852 120.400 -0.839 0.000 2.285 378 K HA 0.463 4.785 4.320 0.002 0.000 0.286 378 K C -1.213 175.074 176.600 -0.522 0.000 1.072 378 K CA -0.331 55.226 56.287 -1.217 0.000 0.913 378 K CB 0.919 32.436 32.500 -1.638 0.000 1.067 378 K HN 0.397 nan 8.250 nan 0.000 0.479 379 V N 7.586 127.294 119.914 -0.344 0.000 2.380 379 V HA 0.231 4.352 4.120 0.002 0.000 0.272 379 V C -2.377 173.636 176.094 -0.135 0.000 1.011 379 V CA -2.025 60.159 62.300 -0.193 0.000 0.826 379 V CB 1.091 32.832 31.823 -0.136 0.000 1.040 379 V HN 0.809 nan 8.190 nan 0.000 0.441 380 P HA 0.138 nan 4.420 nan 0.000 0.263 380 P C 0.490 177.767 177.300 -0.037 0.000 1.195 380 P CA 0.537 63.596 63.100 -0.069 0.000 0.762 380 P CB 0.168 31.831 31.700 -0.060 0.000 0.799 381 N N 1.452 120.146 118.700 -0.009 0.000 2.741 381 N HA -0.251 4.491 4.740 0.002 0.000 0.250 381 N C 1.055 176.565 175.510 -0.001 0.000 1.115 381 N CA 1.017 54.070 53.050 0.005 0.000 0.724 381 N CB -1.555 36.933 38.487 0.001 0.000 1.090 381 N HN 0.507 nan 8.380 nan 0.000 0.558 382 A N 0.525 123.340 122.820 -0.009 0.000 1.927 382 A HA -0.186 4.136 4.320 0.002 0.000 0.220 382 A C 2.294 179.880 177.584 0.003 0.000 1.185 382 A CA 1.873 53.901 52.037 -0.016 0.000 0.639 382 A CB -0.345 18.640 19.000 -0.025 0.000 0.820 382 A HN 0.333 nan 8.150 nan 0.000 0.451 383 L N 0.115 121.351 121.223 0.023 0.000 2.079 383 L HA -0.125 4.216 4.340 0.002 0.000 0.210 383 L C 2.433 179.322 176.870 0.031 0.000 1.081 383 L CA 2.947 57.807 54.840 0.034 0.000 0.752 383 L CB -0.512 41.574 42.059 0.046 0.000 0.896 383 L HN 0.579 nan 8.230 nan 0.000 0.433 384 T N -5.164 109.405 114.554 0.024 0.000 3.010 384 T HA 0.134 4.485 4.350 0.002 0.000 0.257 384 T C 0.460 175.167 174.700 0.012 0.000 1.020 384 T CA -0.055 62.057 62.100 0.021 0.000 0.938 384 T CB -0.176 68.704 68.868 0.021 0.000 1.049 384 T HN 0.229 nan 8.240 nan 0.000 0.522 385 D N 2.986 123.388 120.400 0.004 0.000 2.427 385 D HA 0.198 4.840 4.640 0.002 0.000 0.226 385 D C 0.227 176.519 176.300 -0.014 0.000 1.076 385 D CA -0.604 53.393 54.000 -0.006 0.000 0.849 385 D CB 1.159 41.952 40.800 -0.012 0.000 1.052 385 D HN 0.245 nan 8.370 nan 0.000 0.515 386 D N 2.590 122.984 120.400 -0.011 0.000 2.371 386 D HA -0.085 4.557 4.640 0.002 0.000 0.234 386 D C 0.447 176.728 176.300 -0.032 0.000 1.049 386 D CA 0.535 54.525 54.000 -0.018 0.000 0.907 386 D CB 0.104 40.901 40.800 -0.006 0.000 0.891 386 D HN 0.351 nan 8.370 nan 0.000 0.531 387 K N -0.264 120.117 120.400 -0.033 0.000 2.517 387 K HA 0.091 4.413 4.320 0.002 0.000 0.210 387 K C -0.043 176.529 176.600 -0.046 0.000 1.166 387 K CA -0.171 56.093 56.287 -0.040 0.000 1.030 387 K CB 1.001 33.483 32.500 -0.029 0.000 0.974 387 K HN 0.114 nan 8.250 nan 0.000 0.585 388 S N 1.702 117.374 115.700 -0.047 0.000 2.552 388 S HA 0.156 4.628 4.470 0.002 0.000 0.289 388 S C 0.025 174.583 174.600 -0.069 0.000 1.304 388 S CA -0.134 58.033 58.200 -0.054 0.000 1.063 388 S CB 0.949 64.118 63.200 -0.050 0.000 0.848 388 S HN -0.011 nan 8.310 nan 0.000 0.499 389 K N 1.725 122.082 120.400 -0.072 0.000 2.433 389 K HA 0.570 4.892 4.320 0.002 0.000 0.252 389 K C -3.107 173.436 176.600 -0.095 0.000 1.015 389 K CA -2.330 53.909 56.287 -0.080 0.000 0.860 389 K CB 1.237 33.697 32.500 -0.067 0.000 1.359 389 K HN 0.304 nan 8.250 nan 0.000 0.452 390 P HA 0.112 nan 4.420 nan 0.000 0.271 390 P C 0.310 177.541 177.300 -0.116 0.000 1.216 390 P CA 0.088 63.111 63.100 -0.128 0.000 0.776 390 P CB 0.553 32.188 31.700 -0.108 0.000 0.881 391 T N -1.602 112.859 114.554 -0.155 0.000 3.003 391 T HA 0.224 4.575 4.350 0.002 0.000 0.261 391 T C 0.331 174.974 174.700 -0.095 0.000 1.003 391 T CA 0.024 62.058 62.100 -0.111 0.000 0.917 391 T CB 0.267 69.072 68.868 -0.105 0.000 1.084 391 T HN 0.458 nan 8.240 nan 0.000 0.522 395 Q N -0.207 119.868 119.800 0.458 0.000 2.268 395 Q HA 0.558 4.899 4.340 0.002 0.000 0.266 395 Q C -1.014 175.170 176.000 0.307 0.000 1.006 395 Q CA -0.537 55.510 55.803 0.408 0.000 0.824 395 Q CB 2.000 31.055 28.738 0.529 0.000 1.306 395 Q HN 0.547 nan 8.270 nan 0.000 0.424 396 T N 4.904 119.614 114.554 0.260 0.000 2.832 396 T HA 0.255 4.606 4.350 0.002 0.000 0.296 396 T C 0.869 175.747 174.700 0.297 0.000 0.968 396 T CA -0.286 61.948 62.100 0.223 0.000 1.107 396 T CB 0.473 69.442 68.868 0.167 0.000 0.916 396 T HN 0.485 nan 8.240 nan 0.000 0.517 397 I N 2.430 123.196 120.570 0.327 0.000 3.300 397 I HA 0.207 4.378 4.170 0.002 0.000 0.279 397 I C 0.452 176.793 176.117 0.373 0.000 1.172 397 I CA 0.658 62.215 61.300 0.428 0.000 1.431 397 I CB -0.039 38.267 38.000 0.511 0.000 1.240 397 I HN 0.290 nan 8.210 nan 0.000 0.453 398 V N 2.954 123.048 119.914 0.300 0.000 2.686 398 V HA 0.382 4.504 4.120 0.002 0.000 0.306 398 V C 0.021 176.194 176.094 0.132 0.000 1.065 398 V CA -0.775 61.653 62.300 0.212 0.000 0.894 398 V CB 2.722 34.692 31.823 0.246 0.000 1.004 398 V HN 0.032 nan 8.190 nan 0.000 0.424 399 L N 2.800 124.057 121.223 0.056 0.000 2.483 399 L HA 0.210 4.551 4.340 0.002 0.000 0.276 399 L C 1.738 178.598 176.870 -0.016 0.000 1.213 399 L CA 0.247 55.094 54.840 0.013 0.000 0.843 399 L CB 0.124 42.168 42.059 -0.025 0.000 1.107 399 L HN 0.780 nan 8.230 nan 0.000 0.487 400 N N 0.162 118.845 118.700 -0.028 0.000 2.585 400 N HA -0.122 4.620 4.740 0.002 0.000 0.188 400 N C 0.884 176.305 175.510 -0.149 0.000 1.102 400 N CA 1.021 54.035 53.050 -0.059 0.000 0.920 400 N CB 0.268 38.730 38.487 -0.042 0.000 0.963 400 N HN 0.810 nan 8.380 nan 0.000 0.447 401 T N -3.048 111.409 114.554 -0.162 0.000 3.163 401 T HA 0.205 4.556 4.350 0.002 0.000 0.252 401 T C -0.225 174.262 174.700 -0.356 0.000 1.056 401 T CA -0.239 61.712 62.100 -0.248 0.000 0.947 401 T CB 0.315 69.084 68.868 -0.166 0.000 1.016 401 T HN -0.035 nan 8.240 nan 0.000 0.554 402 D N 0.315 120.527 120.400 -0.313 0.000 2.575 402 D HA 0.283 4.924 4.640 0.002 0.000 0.236 402 D C -0.884 175.268 176.300 -0.247 0.000 1.075 402 D CA -0.662 53.156 54.000 -0.303 0.000 0.860 402 D CB 1.555 42.299 40.800 -0.093 0.000 1.475 402 D HN 0.353 nan 8.370 nan 0.000 0.474 403 W N 1.426 122.762 121.300 0.060 0.000 2.216 403 W HA 0.201 4.862 4.660 0.002 0.000 0.326 403 W C 1.393 177.973 176.519 0.103 0.000 1.319 403 W CA -0.318 57.070 57.345 0.071 0.000 1.213 403 W CB 0.793 30.283 29.460 0.049 0.000 1.171 403 W HN 0.298 nan 8.180 nan 0.000 0.557 404 S N 2.015 117.969 115.700 0.424 0.000 3.831 404 S HA 0.979 5.450 4.470 0.002 0.000 0.222 404 S C 0.284 175.058 174.600 0.290 0.000 1.036 404 S CA -0.091 58.302 58.200 0.322 0.000 1.519 404 S CB 1.318 64.735 63.200 0.362 0.000 1.039 404 S HN 0.912 nan 8.310 nan 0.000 0.690 405 G N -0.617 108.360 108.800 0.295 0.000 2.491 405 G HA2 0.281 4.242 3.960 0.002 0.000 0.183 405 G HA3 0.281 4.242 3.960 0.002 0.000 0.183 405 G C -1.656 173.487 174.900 0.406 0.000 1.221 405 G CA -0.721 44.560 45.100 0.302 0.000 0.996 405 G HN 0.555 nan 8.290 nan 0.000 0.474 406 Y N 1.642 122.040 120.300 0.164 0.000 2.511 406 Y HA 0.505 5.056 4.550 0.002 0.000 0.347 406 Y C 1.261 177.225 175.900 0.108 0.000 1.257 406 Y CA -0.224 57.981 58.100 0.175 0.000 1.469 406 Y CB 0.986 39.581 38.460 0.226 0.000 1.353 406 Y HN 0.872 nan 8.280 nan 0.000 0.617 407 S N -0.190 115.571 115.700 0.102 0.000 2.537 407 S HA 0.921 5.393 4.470 0.002 0.000 0.270 407 S C -0.546 173.803 174.600 -0.418 0.000 1.142 407 S CA -0.383 57.635 58.200 -0.303 0.000 0.870 407 S CB 2.072 65.206 63.200 -0.110 0.000 1.112 407 S HN 1.044 nan 8.310 nan 0.000 0.466 408 G N 0.544 108.637 108.800 -1.179 0.000 2.649 408 G HA2 0.683 4.645 3.960 0.002 0.000 0.290 408 G HA3 0.683 4.645 3.960 0.002 0.000 0.290 408 G C -0.993 173.505 174.900 -0.669 0.000 1.426 408 G CA -0.359 44.389 45.100 -0.587 0.000 0.794 408 G HN 1.406 nan 8.290 nan 0.000 0.483 409 S N -1.026 114.540 115.700 -0.222 0.000 2.651 409 S HA 0.913 5.384 4.470 0.002 0.000 0.291 409 S C -0.666 174.104 174.600 0.283 0.000 1.141 409 S CA -0.622 57.527 58.200 -0.085 0.000 1.027 409 S CB 1.468 64.608 63.200 -0.099 0.000 1.043 409 S HN 1.821 nan 8.310 nan 0.000 0.530 410 F N -1.693 118.329 119.950 0.119 0.000 2.741 410 F HA 0.787 5.315 4.527 0.002 0.000 0.311 410 F C -1.569 174.290 175.800 0.098 0.000 1.149 410 F CA -1.318 56.755 58.000 0.122 0.000 0.930 410 F CB 1.126 40.204 39.000 0.129 0.000 1.312 410 F HN 0.611 nan 8.300 nan 0.000 0.450 411 M N 1.892 121.521 119.600 0.048 0.000 2.569 411 M HA 0.280 4.762 4.480 0.002 0.000 0.279 411 M C -1.186 175.152 176.300 0.063 0.000 1.253 411 M CA -0.663 54.559 55.300 -0.129 0.000 0.867 411 M CB 2.338 34.853 32.600 -0.141 0.000 1.727 411 M HN 0.884 nan 8.290 nan 0.000 0.467 412 D N 0.893 121.324 120.400 0.052 0.000 2.311 412 D HA 0.858 5.499 4.640 0.002 0.000 0.284 412 D C -0.614 175.699 176.300 0.021 0.000 1.182 412 D CA 0.518 54.633 54.000 0.192 0.000 1.111 412 D CB 0.987 41.928 40.800 0.236 0.000 1.176 412 D HN 0.901 nan 8.370 nan 0.000 0.539 413 A N -1.368 121.585 122.820 0.221 0.000 2.563 413 A HA 0.220 4.542 4.320 0.002 0.000 0.527 413 A C -0.696 176.962 177.584 0.124 0.000 0.593 413 A CA -0.545 51.593 52.037 0.168 0.000 0.401 413 A CB -0.700 18.385 19.000 0.142 0.000 2.825 413 A HN 0.352 nan 8.150 nan 0.000 0.490 414 E N -0.001 120.253 120.200 0.091 0.000 2.351 414 E HA 0.630 4.981 4.350 0.002 0.000 0.255 414 E C 0.768 177.388 176.600 0.034 0.000 1.188 414 E CA 0.829 57.265 56.400 0.060 0.000 0.940 414 E CB 0.855 30.584 29.700 0.048 0.000 1.094 414 E HN 2.471 nan 8.360 nan 0.000 0.474 415 G N 0.565 109.372 108.800 0.012 0.000 2.592 415 G HA2 -0.168 3.793 3.960 0.002 0.000 0.684 415 G HA3 -0.168 3.793 3.960 0.002 0.000 0.684 415 G C -0.175 174.699 174.900 -0.043 0.000 1.291 415 G CA -0.265 44.827 45.100 -0.013 0.000 0.891 415 G HN 0.403 nan 8.290 nan 0.000 0.544 416 E N -0.984 119.178 120.200 -0.063 0.000 2.481 416 E HA 0.365 4.716 4.350 0.002 0.000 0.198 416 E C 0.963 177.469 176.600 -0.157 0.000 1.027 416 E CA 0.820 57.163 56.400 -0.095 0.000 0.900 416 E CB 0.173 29.832 29.700 -0.068 0.000 0.993 416 E HN 1.068 nan 8.360 nan 0.000 0.482 417 c N -1.668 116.836 118.600 -0.159 0.000 3.171 417 c HA 0.593 5.165 4.570 0.002 0.000 0.308 417 c C -0.937 173.062 174.090 -0.152 0.000 1.334 417 c CA -1.484 54.720 56.329 -0.208 0.000 1.473 417 c CB 0.201 42.639 42.510 -0.120 0.000 1.866 417 c HN -0.008 nan 8.230 nan 0.000 0.465 418 Y N 0.832 121.100 120.300 -0.053 0.000 2.327 418 Y HA 0.536 5.088 4.550 0.002 0.000 0.336 418 Y C 0.993 176.816 175.900 -0.128 0.000 1.035 418 Y CA -0.291 57.766 58.100 -0.071 0.000 1.165 418 Y CB 0.539 38.979 38.460 -0.034 0.000 1.181 418 Y HN 0.724 nan 8.280 nan 0.000 0.494 419 R N 2.838 123.349 120.500 0.018 0.000 2.210 419 R HA 0.572 4.914 4.340 0.002 0.000 0.338 419 R C -0.299 175.838 176.300 -0.272 0.000 1.062 419 R CA -0.499 55.513 56.100 -0.147 0.000 0.902 419 R CB 0.184 30.415 30.300 -0.116 0.000 1.050 419 R HN 0.849 nan 8.270 nan 0.000 0.461 420 A N 4.206 126.768 122.820 -0.431 0.000 2.546 420 A HA 0.214 4.536 4.320 0.002 0.000 0.243 420 A C -0.338 176.983 177.584 -0.437 0.000 1.063 420 A CA -0.164 51.457 52.037 -0.693 0.000 0.757 420 A CB 0.062 18.270 19.000 -1.320 0.000 0.991 420 A HN 0.872 nan 8.150 nan 0.000 0.503 421 c N 0.955 119.283 118.600 -0.453 0.000 2.971 421 c HA 0.941 5.513 4.570 0.002 0.000 0.310 421 c C -0.601 173.220 174.090 -0.448 0.000 1.285 421 c CA -0.499 55.443 56.329 -0.644 0.000 1.593 421 c CB 1.165 42.707 42.510 -1.613 0.000 2.076 421 c HN 1.038 nan 8.230 nan 0.000 0.472 422 F N -0.226 119.419 119.950 -0.509 0.000 2.713 422 F HA 0.773 5.301 4.527 0.002 0.000 0.311 422 F C -1.373 174.357 175.800 -0.116 0.000 1.141 422 F CA -1.207 56.492 58.000 -0.501 0.000 0.939 422 F CB 0.804 39.127 39.000 -1.128 0.000 1.325 422 F HN 0.717 nan 8.300 nan 0.000 0.453 423 Y N -0.084 120.233 120.300 0.029 0.000 2.570 423 Y HA 0.897 5.449 4.550 0.002 0.000 0.345 423 Y C -1.928 173.969 175.900 -0.005 0.000 1.014 423 Y CA -2.029 56.031 58.100 -0.066 0.000 1.063 423 Y CB 1.636 40.032 38.460 -0.107 0.000 1.272 423 Y HN 0.593 nan 8.280 nan 0.000 0.477 424 V N 1.956 121.878 119.914 0.014 0.000 2.531 424 V HA 0.299 4.421 4.120 0.002 0.000 0.301 424 V C -0.584 175.593 176.094 0.139 0.000 1.034 424 V CA -1.014 61.249 62.300 -0.061 0.000 0.865 424 V CB 1.511 33.191 31.823 -0.237 0.000 0.995 424 V HN 0.891 nan 8.190 nan 0.000 0.424 425 E N 4.747 125.076 120.200 0.215 0.000 2.223 425 E HA 0.380 4.731 4.350 0.002 0.000 0.282 425 E C -1.116 175.581 176.600 0.161 0.000 1.046 425 E CA -0.510 56.011 56.400 0.201 0.000 0.857 425 E CB 0.874 30.719 29.700 0.241 0.000 1.055 425 E HN 0.651 nan 8.360 nan 0.000 0.409 426 L N 7.173 128.481 121.223 0.141 0.000 2.314 426 L HA 0.360 4.701 4.340 0.002 0.000 0.275 426 L C -0.039 176.925 176.870 0.156 0.000 1.068 426 L CA -0.544 54.398 54.840 0.170 0.000 0.894 426 L CB 0.206 42.364 42.059 0.166 0.000 1.275 426 L HN 0.527 nan 8.230 nan 0.000 0.432 427 I N 3.658 124.315 120.570 0.144 0.000 2.556 427 I HA 0.180 4.352 4.170 0.002 0.000 0.284 427 I C 0.332 176.483 176.117 0.055 0.000 1.114 427 I CA -0.000 61.341 61.300 0.069 0.000 1.418 427 I CB 0.271 38.265 38.000 -0.009 0.000 1.394 427 I HN 0.495 nan 8.210 nan 0.000 0.552 428 R N 4.110 124.652 120.500 0.070 0.000 2.807 428 R HA 0.768 5.110 4.340 0.002 0.000 0.276 428 R C 0.218 176.490 176.300 -0.046 0.000 0.979 428 R CA -0.384 55.754 56.100 0.064 0.000 0.928 428 R CB 1.468 31.910 30.300 0.236 0.000 1.191 428 R HN 0.894 nan 8.270 nan 0.000 0.471 429 G N 1.609 110.192 108.800 -0.362 0.000 2.499 429 G HA2 -0.262 3.699 3.960 0.002 0.000 0.232 429 G HA3 -0.262 3.699 3.960 0.002 0.000 0.232 429 G C -0.799 173.810 174.900 -0.484 0.000 1.251 429 G CA -0.584 44.107 45.100 -0.682 0.000 0.917 429 G HN 0.511 nan 8.290 nan 0.000 0.580 430 R N 1.734 121.981 120.500 -0.421 0.000 2.643 430 R HA 0.340 4.682 4.340 0.002 0.000 0.270 430 R C -1.136 174.997 176.300 -0.279 0.000 1.061 430 R CA -0.599 55.299 56.100 -0.337 0.000 1.107 430 R CB 0.917 31.046 30.300 -0.287 0.000 0.999 430 R HN 0.441 nan 8.270 nan 0.000 0.460 431 P HA 0.007 nan 4.420 nan 0.000 0.252 431 P C 0.102 177.208 177.300 -0.323 0.000 1.218 431 P CA 0.568 63.506 63.100 -0.269 0.000 0.807 431 P CB 0.506 32.090 31.700 -0.194 0.000 1.072 432 K N 0.968 121.092 120.400 -0.460 0.000 2.057 432 K HA -0.026 4.296 4.320 0.002 0.000 0.206 432 K C 0.788 177.169 176.600 -0.364 0.000 1.050 432 K CA 1.018 56.984 56.287 -0.534 0.000 0.935 432 K CB -0.233 31.523 32.500 -1.241 0.000 0.715 432 K HN 0.404 nan 8.250 nan 0.000 0.439 433 E N 2.031 121.989 120.200 -0.403 0.000 2.400 433 E HA 0.019 4.370 4.350 0.002 0.000 0.232 433 E C -0.550 175.812 176.600 -0.396 0.000 0.988 433 E CA -0.233 55.984 56.400 -0.305 0.000 0.823 433 E CB 0.588 30.122 29.700 -0.277 0.000 1.246 433 E HN 0.170 nan 8.360 nan 0.000 0.441 434 D N 1.466 121.656 120.400 -0.349 0.000 2.319 434 D HA -0.056 4.585 4.640 0.002 0.000 0.230 434 D C 0.876 176.874 176.300 -0.503 0.000 1.094 434 D CA 0.054 53.790 54.000 -0.441 0.000 0.856 434 D CB 0.214 40.783 40.800 -0.385 0.000 0.915 434 D HN 0.121 nan 8.370 nan 0.000 0.517 435 K N 0.029 120.191 120.400 -0.396 0.000 2.288 435 K HA 0.031 4.352 4.320 0.002 0.000 0.201 435 K C 0.919 177.266 176.600 -0.422 0.000 1.048 435 K CA 0.604 56.689 56.287 -0.338 0.000 0.956 435 K CB 0.325 32.712 32.500 -0.188 0.000 0.746 435 K HN 0.258 nan 8.250 nan 0.000 0.461 436 V N -3.200 116.378 119.914 -0.560 0.000 2.966 436 V HA 0.258 4.379 4.120 0.002 0.000 0.317 436 V C -0.018 175.633 176.094 -0.738 0.000 1.070 436 V CA -0.945 60.977 62.300 -0.631 0.000 1.008 436 V CB 1.055 32.201 31.823 -1.128 0.000 1.070 436 V HN 0.198 nan 8.190 nan 0.000 0.457 437 W N 0.845 121.939 121.300 -0.343 0.000 3.278 437 W HA 0.359 5.021 4.660 0.002 0.000 0.308 437 W C 0.703 177.158 176.519 -0.107 0.000 1.253 437 W CA -0.568 56.669 57.345 -0.180 0.000 1.759 437 W CB 0.290 29.723 29.460 -0.046 0.000 1.093 437 W HN 0.789 nan 8.180 nan 0.000 0.648 438 W N -0.361 120.970 121.300 0.052 0.000 2.594 438 W HA 0.783 5.445 4.660 0.003 0.000 0.365 438 W C -0.781 175.675 176.519 -0.105 0.000 1.196 438 W CA -1.000 56.333 57.345 -0.021 0.000 1.258 438 W CB 0.297 29.734 29.460 -0.037 0.000 1.405 438 W HN -0.527 nan 8.180 nan 0.000 0.640 439 T N 1.423 116.199 114.554 0.370 0.000 2.928 439 T HA 0.397 4.749 4.350 0.002 0.000 0.296 439 T C -0.868 173.987 174.700 0.259 0.000 1.000 439 T CA -0.202 62.033 62.100 0.225 0.000 0.989 439 T CB 2.067 70.943 68.868 0.015 0.000 1.005 439 T HN 0.520 nan 8.240 nan 0.000 0.442 440 S N 2.161 118.022 115.700 0.268 0.000 2.973 440 S HA 0.819 5.290 4.470 0.002 0.000 0.317 440 S C -1.731 172.907 174.600 0.062 0.000 1.196 440 S CA -0.700 57.539 58.200 0.065 0.000 0.894 440 S CB 1.240 64.356 63.200 -0.140 0.000 1.292 440 S HN 0.952 nan 8.310 nan 0.000 0.614 441 N N -0.425 118.285 118.700 0.016 0.000 3.227 441 N HA 0.359 5.101 4.740 0.002 0.000 0.241 441 N C -1.540 173.995 175.510 0.042 0.000 1.480 441 N CA -0.343 52.736 53.050 0.049 0.000 0.886 441 N CB 1.072 39.585 38.487 0.043 0.000 1.406 441 N HN 0.709 nan 8.380 nan 0.000 0.514 442 S N -0.455 115.291 115.700 0.077 0.000 2.745 442 S HA 0.804 5.276 4.470 0.002 0.000 0.306 442 S C -0.613 174.032 174.600 0.076 0.000 1.137 442 S CA -0.773 57.481 58.200 0.090 0.000 0.900 442 S CB 1.367 64.634 63.200 0.112 0.000 1.176 442 S HN 0.544 nan 8.310 nan 0.000 0.520 443 I N 0.806 121.410 120.570 0.057 0.000 2.569 443 I HA 0.665 4.837 4.170 0.002 0.000 0.296 443 I C -1.067 175.044 176.117 -0.011 0.000 1.028 443 I CA -1.100 60.160 61.300 -0.067 0.000 1.082 443 I CB 2.077 39.786 38.000 -0.485 0.000 1.264 443 I HN 0.534 nan 8.210 nan 0.000 0.429 444 V N 5.149 125.053 119.914 -0.017 0.000 2.735 444 V HA 0.812 4.934 4.120 0.002 0.000 0.310 444 V C -0.694 175.342 176.094 -0.096 0.000 1.061 444 V CA -0.045 62.233 62.300 -0.035 0.000 0.913 444 V CB 2.238 34.061 31.823 -0.001 0.000 1.005 444 V HN 0.887 nan 8.190 nan 0.000 0.428 445 S N 7.453 123.081 115.700 -0.120 0.000 2.546 445 S HA 0.843 5.315 4.470 0.002 0.000 0.274 445 S C -1.102 173.335 174.600 -0.271 0.000 1.121 445 S CA -0.951 57.160 58.200 -0.148 0.000 0.887 445 S CB 2.030 65.367 63.200 0.227 0.000 1.094 445 S HN 0.713 nan 8.310 nan 0.000 0.474 446 M N 1.188 120.394 119.600 -0.656 0.000 2.658 446 M HA 0.645 5.126 4.480 0.002 0.000 0.295 446 M C -1.012 174.967 176.300 -0.535 0.000 1.248 446 M CA -0.428 54.531 55.300 -0.568 0.000 0.843 446 M CB 1.462 33.691 32.600 -0.617 0.000 1.749 446 M HN 0.841 nan 8.290 nan 0.000 0.464 447 c N 0.235 118.541 118.600 -0.490 0.000 2.971 447 c HA 0.721 5.292 4.570 0.002 0.000 0.310 447 c C 0.494 174.331 174.090 -0.422 0.000 1.285 447 c CA -0.732 55.328 56.329 -0.449 0.000 1.593 447 c CB 2.180 44.355 42.510 -0.558 0.000 2.076 447 c HN 1.001 nan 8.230 nan 0.000 0.472 448 S N 0.970 116.359 115.700 -0.519 0.000 2.592 448 S HA 0.603 5.075 4.470 0.002 0.000 0.271 448 S C -0.358 174.005 174.600 -0.395 0.000 1.326 448 S CA -0.227 57.458 58.200 -0.858 0.000 1.024 448 S CB 1.228 63.714 63.200 -1.190 0.000 0.921 448 S HN 0.925 nan 8.310 nan 0.000 0.527 449 S N 0.097 115.542 115.700 -0.426 0.000 2.542 449 S HA 0.515 4.986 4.470 0.002 0.000 0.293 449 S C 0.911 175.312 174.600 -0.331 0.000 1.089 449 S CA -0.173 57.900 58.200 -0.213 0.000 0.961 449 S CB 1.333 64.484 63.200 -0.082 0.000 1.062 449 S HN 0.993 nan 8.310 nan 0.000 0.483 450 T N 0.370 114.780 114.554 -0.239 0.000 3.113 450 T HA 0.203 4.555 4.350 0.002 0.000 0.256 450 T C 0.427 174.965 174.700 -0.269 0.000 1.131 450 T CA 0.211 62.160 62.100 -0.251 0.000 1.074 450 T CB -0.145 68.634 68.868 -0.148 0.000 0.944 450 T HN 0.490 nan 8.240 nan 0.000 0.516 451 E N 0.942 121.021 120.200 -0.202 0.000 2.342 451 E HA 0.371 4.722 4.350 0.002 0.000 0.257 451 E C -0.992 175.470 176.600 -0.230 0.000 1.150 451 E CA -0.876 55.462 56.400 -0.103 0.000 0.926 451 E CB 0.464 30.158 29.700 -0.010 0.000 1.074 451 E HN 0.375 nan 8.360 nan 0.000 0.449 452 F N 1.216 121.181 119.950 0.026 0.000 2.318 452 F HA 0.253 4.782 4.527 0.002 0.000 0.356 452 F C 0.224 176.064 175.800 0.066 0.000 1.109 452 F CA -0.352 57.681 58.000 0.054 0.000 1.234 452 F CB 0.089 39.126 39.000 0.063 0.000 1.545 452 F HN -0.015 nan 8.300 nan 0.000 0.534 453 L N 1.735 123.052 121.223 0.156 0.000 2.439 453 L HA 0.381 4.722 4.340 0.002 0.000 0.269 453 L C 1.226 178.207 176.870 0.184 0.000 1.179 453 L CA -0.543 54.390 54.840 0.154 0.000 0.828 453 L CB 0.373 42.516 42.059 0.140 0.000 1.106 453 L HN 0.544 nan 8.230 nan 0.000 0.467 454 G N 1.760 110.651 108.800 0.152 0.000 2.554 454 G HA2 0.268 4.229 3.960 0.002 0.000 0.238 454 G HA3 0.268 4.229 3.960 0.002 0.000 0.238 454 G C -0.463 174.552 174.900 0.192 0.000 1.259 454 G CA -0.426 44.759 45.100 0.142 0.000 0.843 454 G HN 0.740 nan 8.290 nan 0.000 0.582 455 Q N -0.481 119.441 119.800 0.203 0.000 2.306 455 Q HA 0.594 4.936 4.340 0.002 0.000 0.265 455 Q C -1.438 174.734 176.000 0.288 0.000 1.022 455 Q CA -1.074 54.899 55.803 0.283 0.000 0.853 455 Q CB 2.324 31.237 28.738 0.292 0.000 1.327 455 Q HN 0.512 nan 8.270 nan 0.000 0.449 456 W N 2.249 123.613 121.300 0.106 0.000 2.992 456 W HA 0.363 5.025 4.660 0.002 0.000 0.342 456 W C -1.460 174.943 176.519 -0.194 0.000 1.176 456 W CA -1.034 56.229 57.345 -0.137 0.000 1.118 456 W CB 1.792 31.012 29.460 -0.399 0.000 1.457 456 W HN 0.882 nan 8.180 nan 0.000 0.573 457 D N 0.385 120.622 120.400 -0.273 0.000 2.228 457 D HA 0.306 4.947 4.640 0.002 0.000 0.247 457 D C -1.285 174.583 176.300 -0.720 0.000 0.995 457 D CA -0.406 53.441 54.000 -0.255 0.000 0.903 457 D CB 1.517 42.244 40.800 -0.122 0.000 1.205 457 D HN 0.366 nan 8.370 nan 0.000 0.459 458 W N 1.669 122.915 121.300 -0.089 0.000 2.433 458 W HA 0.293 4.955 4.660 0.003 0.000 0.288 458 W C -2.258 174.225 176.519 -0.060 0.000 0.986 458 W CA -1.486 55.789 57.345 -0.117 0.000 1.680 458 W CB 1.377 30.830 29.460 -0.011 0.000 1.615 458 W HN 0.175 nan 8.180 nan 0.000 0.416 459 P HA 0.094 nan 4.420 nan 0.000 0.278 459 P C 0.564 177.928 177.300 0.108 0.000 1.266 459 P CA -0.089 63.051 63.100 0.066 0.000 0.807 459 P CB 1.817 33.508 31.700 -0.016 0.000 1.094 460 D N 0.479 120.954 120.400 0.126 0.000 2.116 460 D HA -0.144 4.497 4.640 0.002 0.000 0.193 460 D C 1.446 177.822 176.300 0.127 0.000 0.998 460 D CA 2.950 57.036 54.000 0.143 0.000 0.836 460 D CB -0.674 40.227 40.800 0.168 0.000 0.951 460 D HN 0.693 nan 8.370 nan 0.000 0.449 461 G N -1.010 107.851 108.800 0.102 0.000 2.195 461 G HA2 -0.159 3.802 3.960 0.002 0.000 0.246 461 G HA3 -0.159 3.802 3.960 0.002 0.000 0.246 461 G C 0.389 175.363 174.900 0.123 0.000 0.984 461 G CA 0.506 45.658 45.100 0.087 0.000 0.633 461 G HN 0.791 nan 8.290 nan 0.000 0.525 462 A N 0.161 123.082 122.820 0.169 0.000 2.302 462 A HA 0.693 5.015 4.320 0.002 0.000 0.285 462 A C 0.379 178.071 177.584 0.180 0.000 1.105 462 A CA -0.075 52.106 52.037 0.239 0.000 0.816 462 A CB 0.530 19.745 19.000 0.358 0.000 1.067 462 A HN 0.292 nan 8.150 nan 0.000 0.489 463 K N 2.632 123.113 120.400 0.135 0.000 2.292 463 K HA 0.265 4.586 4.320 0.002 0.000 0.270 463 K C 0.421 177.085 176.600 0.108 0.000 1.062 463 K CA -0.642 55.594 56.287 -0.085 0.000 0.916 463 K CB 1.059 33.159 32.500 -0.667 0.000 1.166 463 K HN 0.603 nan 8.250 nan 0.000 0.458 464 I N 3.095 123.762 120.570 0.162 0.000 2.248 464 I HA -0.324 3.847 4.170 0.002 0.000 0.248 464 I C 2.304 178.569 176.117 0.248 0.000 1.107 464 I CA 1.807 63.257 61.300 0.250 0.000 1.373 464 I CB -0.593 37.442 38.000 0.058 0.000 1.055 464 I HN 0.734 nan 8.210 nan 0.000 0.418 465 E N 0.409 120.652 120.200 0.072 0.000 2.171 465 E HA -0.285 4.066 4.350 0.002 0.000 0.197 465 E C 2.092 178.813 176.600 0.201 0.000 0.997 465 E CA 1.554 57.996 56.400 0.070 0.000 0.810 465 E CB -0.710 28.972 29.700 -0.031 0.000 0.738 465 E HN 0.396 nan 8.360 nan 0.000 0.467 466 Y N -0.018 120.354 120.300 0.119 0.000 2.274 466 Y HA -0.064 4.488 4.550 0.002 0.000 0.290 466 Y C 1.801 177.669 175.900 -0.053 0.000 1.145 466 Y CA 0.402 58.497 58.100 -0.008 0.000 1.203 466 Y CB -0.645 37.749 38.460 -0.110 0.000 0.984 466 Y HN 0.059 nan 8.280 nan 0.000 0.533 467 F N -0.653 119.474 119.950 0.296 0.000 2.780 467 F HA 0.038 4.566 4.527 0.002 0.000 0.299 467 F C 1.060 176.986 175.800 0.209 0.000 1.146 467 F CA 0.093 58.260 58.000 0.280 0.000 1.428 467 F CB -0.306 38.949 39.000 0.426 0.000 1.115 467 F HN -0.165 nan 8.300 nan 0.000 0.583 468 L N 0.000 121.397 121.223 0.291 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.955 54.840 0.192 0.000 0.813 468 L CB 0.000 42.136 42.059 0.128 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502