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 1bji_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.288 176.300 -0.020 0.000 0.893 82 R CA 0.000 56.107 56.100 0.011 0.000 0.921 82 R CB 0.000 30.324 30.300 0.040 0.000 0.687 83 D N -0.072 120.345 120.400 0.029 0.000 2.477 83 D HA 0.426 5.068 4.640 0.002 0.000 0.234 83 D C -0.753 175.616 176.300 0.116 0.000 1.048 83 D CA -0.583 53.413 54.000 -0.007 0.000 0.959 83 D CB 1.344 42.170 40.800 0.044 0.000 1.408 83 D HN -0.224 nan 8.370 nan 0.000 0.496 84 F N 1.502 121.536 119.950 0.140 0.000 2.607 84 F HA 0.054 4.583 4.527 0.003 0.000 0.374 84 F C 1.343 177.233 175.800 0.151 0.000 1.104 84 F CA -0.151 57.943 58.000 0.157 0.000 1.296 84 F CB -0.171 38.889 39.000 0.099 0.000 1.085 84 F HN 0.176 nan 8.300 nan 0.000 0.584 85 N N 3.004 121.964 118.700 0.434 0.000 2.530 85 N HA 0.120 4.862 4.740 0.002 0.000 0.273 85 N C -1.025 174.530 175.510 0.076 0.000 1.173 85 N CA -0.112 53.089 53.050 0.251 0.000 0.967 85 N CB 0.299 38.924 38.487 0.230 0.000 1.109 85 N HN 0.416 nan 8.380 nan 0.000 0.453 86 N N 2.804 121.515 118.700 0.019 0.000 2.284 86 N HA 0.283 5.025 4.740 0.002 0.000 0.300 86 N C -0.819 174.793 175.510 0.170 0.000 1.047 86 N CA -0.491 52.523 53.050 -0.060 0.000 0.821 86 N CB 1.498 39.923 38.487 -0.104 0.000 1.337 86 N HN 0.453 nan 8.380 nan 0.000 0.482 87 L N 1.818 123.295 121.223 0.425 0.000 2.382 87 L HA 0.123 4.464 4.340 0.002 0.000 0.259 87 L C 1.661 178.718 176.870 0.311 0.000 1.291 87 L CA -0.067 55.014 54.840 0.401 0.000 1.176 87 L CB -0.811 41.447 42.059 0.333 0.000 1.373 87 L HN 0.666 nan 8.230 nan 0.000 0.426 88 T N -2.680 112.001 114.554 0.213 0.000 3.065 88 T HA 0.115 4.466 4.350 0.002 0.000 0.252 88 T C 0.835 175.492 174.700 -0.072 0.000 1.099 88 T CA 0.031 62.175 62.100 0.074 0.000 1.063 88 T CB 0.230 69.127 68.868 0.049 0.000 0.948 88 T HN 0.341 nan 8.240 nan 0.000 0.506 89 K N 0.429 120.649 120.400 -0.300 0.000 2.210 89 K HA 0.681 5.002 4.320 0.002 0.000 0.236 89 K C 0.280 176.678 176.600 -0.338 0.000 1.016 89 K CA -1.076 54.908 56.287 -0.505 0.000 0.913 89 K CB 1.433 33.303 32.500 -1.052 0.000 1.141 89 K HN 0.208 nan 8.250 nan 0.000 0.462 90 G N 0.252 108.916 108.800 -0.227 0.000 2.552 90 G HA2 0.502 4.463 3.960 0.002 0.000 0.324 90 G HA3 0.502 4.463 3.960 0.002 0.000 0.324 90 G C -0.528 174.350 174.900 -0.037 0.000 1.217 90 G CA -0.978 44.094 45.100 -0.046 0.000 0.989 90 G HN 0.345 nan 8.290 nan 0.000 0.490 91 L N -0.364 120.895 121.223 0.061 0.000 2.452 91 L HA 0.205 4.546 4.340 0.002 0.000 0.267 91 L C 0.497 177.341 176.870 -0.043 0.000 1.188 91 L CA -0.689 54.170 54.840 0.032 0.000 0.821 91 L CB 0.517 42.595 42.059 0.032 0.000 1.102 91 L HN 0.371 nan 8.230 nan 0.000 0.470 92 c N 0.495 119.043 118.600 -0.088 0.000 2.580 92 c HA 0.207 4.778 4.570 0.002 0.000 0.371 92 c C 0.947 174.955 174.090 -0.135 0.000 1.308 92 c CA -0.585 55.677 56.329 -0.112 0.000 2.428 92 c CB 0.463 42.891 42.510 -0.137 0.000 2.529 92 c HN 0.698 nan 8.230 nan 0.000 0.657 93 T N 2.282 116.761 114.554 -0.124 0.000 2.870 93 T HA 0.279 4.631 4.350 0.002 0.000 0.300 93 T C -0.103 174.457 174.700 -0.232 0.000 0.989 93 T CA 0.412 62.440 62.100 -0.119 0.000 1.139 93 T CB -0.080 68.737 68.868 -0.085 0.000 0.920 93 T HN 0.363 nan 8.240 nan 0.000 0.537 94 I N 4.129 124.556 120.570 -0.239 0.000 2.307 94 I HA 0.268 4.439 4.170 0.002 0.000 0.287 94 I C 1.013 176.931 176.117 -0.332 0.000 1.054 94 I CA -0.234 60.751 61.300 -0.525 0.000 1.218 94 I CB 0.506 38.027 38.000 -0.799 0.000 1.398 94 I HN 0.713 nan 8.210 nan 0.000 0.475 95 N N 2.838 121.232 118.700 -0.511 0.000 2.322 95 N HA 0.073 4.815 4.740 0.002 0.000 0.181 95 N C -0.022 175.202 175.510 -0.477 0.000 1.088 95 N CA 0.013 52.705 53.050 -0.596 0.000 0.885 95 N CB 0.517 38.208 38.487 -1.326 0.000 1.013 95 N HN 0.701 nan 8.380 nan 0.000 0.472 96 S N -1.252 114.062 115.700 -0.643 0.000 2.669 96 S HA 0.435 4.907 4.470 0.002 0.000 0.266 96 S C -2.284 171.797 174.600 -0.864 0.000 1.149 96 S CA -1.107 56.794 58.200 -0.499 0.000 0.842 96 S CB 0.995 64.140 63.200 -0.091 0.000 1.160 96 S HN 0.172 nan 8.310 nan 0.000 0.487 97 W N 1.634 122.855 121.300 -0.132 0.000 2.785 97 W HA 0.657 5.318 4.660 0.002 0.000 0.333 97 W C 0.055 176.573 176.519 -0.002 0.000 1.062 97 W CA -0.418 56.849 57.345 -0.131 0.000 1.233 97 W CB 1.355 30.792 29.460 -0.039 0.000 1.413 97 W HN 0.896 nan 8.180 nan 0.000 0.489 98 H N 1.172 120.345 119.070 0.172 0.000 2.616 98 H HA 0.569 5.127 4.556 0.002 0.000 0.353 98 H C -0.636 174.749 175.328 0.096 0.000 1.170 98 H CA -1.215 54.920 56.048 0.146 0.000 1.212 98 H CB 2.010 31.820 29.762 0.081 0.000 1.653 98 H HN 0.443 nan 8.280 nan 0.000 0.537 99 I N 3.045 123.730 120.570 0.192 0.000 2.598 99 I HA -0.108 4.064 4.170 0.002 0.000 0.284 99 I C 0.083 176.278 176.117 0.129 0.000 1.140 99 I CA 0.190 61.436 61.300 -0.091 0.000 1.420 99 I CB -0.250 37.541 38.000 -0.347 0.000 1.387 99 I HN 0.647 nan 8.210 nan 0.000 0.553 100 Y N 7.194 127.419 120.300 -0.126 0.000 2.447 100 Y HA 0.565 5.117 4.550 0.002 0.000 0.286 100 Y C 0.879 176.779 175.900 -0.001 0.000 1.153 100 Y CA 0.818 58.921 58.100 0.005 0.000 1.241 100 Y CB 0.050 38.508 38.460 -0.003 0.000 1.284 100 Y HN 0.509 nan 8.280 nan 0.000 0.520 101 G N 0.483 109.266 108.800 -0.028 0.000 2.718 101 G HA2 0.507 4.468 3.960 0.002 0.000 0.295 101 G HA3 0.507 4.468 3.960 0.002 0.000 0.295 101 G C -2.041 172.925 174.900 0.109 0.000 1.421 101 G CA -0.882 44.187 45.100 -0.051 0.000 0.902 101 G HN 0.037 nan 8.290 nan 0.000 0.501 102 K N 0.331 120.805 120.400 0.124 0.000 2.561 102 K HA 0.276 4.597 4.320 0.002 0.000 0.254 102 K C -0.624 176.113 176.600 0.230 0.000 0.942 102 K CA -0.581 55.804 56.287 0.164 0.000 0.818 102 K CB 1.925 34.456 32.500 0.052 0.000 1.306 102 K HN 0.556 nan 8.250 nan 0.000 0.435 103 D N 2.498 123.091 120.400 0.323 0.000 2.392 103 D HA -0.035 4.607 4.640 0.002 0.000 0.206 103 D C -0.220 176.192 176.300 0.187 0.000 1.046 103 D CA 0.188 54.368 54.000 0.300 0.000 0.865 103 D CB 0.047 41.152 40.800 0.509 0.000 0.969 103 D HN 0.654 nan 8.370 nan 0.000 0.509 104 N N 0.519 119.319 118.700 0.167 0.000 2.721 104 N HA -0.231 4.510 4.740 0.002 0.000 0.249 104 N C 1.116 176.691 175.510 0.110 0.000 1.072 104 N CA 0.740 53.871 53.050 0.136 0.000 0.710 104 N CB -1.240 37.323 38.487 0.126 0.000 0.993 104 N HN 0.462 nan 8.380 nan 0.000 0.547 105 A N -0.069 122.810 122.820 0.099 0.000 1.917 105 A HA -0.145 4.177 4.320 0.002 0.000 0.219 105 A C 2.198 179.796 177.584 0.023 0.000 1.182 105 A CA 2.122 54.180 52.037 0.034 0.000 0.633 105 A CB -0.293 18.707 19.000 0.000 0.000 0.819 105 A HN 0.228 nan 8.150 nan 0.000 0.448 106 V N -0.535 119.415 119.914 0.059 0.000 2.453 106 V HA -0.192 3.930 4.120 0.002 0.000 0.247 106 V C 2.543 178.781 176.094 0.240 0.000 1.048 106 V CA 1.941 64.297 62.300 0.092 0.000 1.049 106 V CB -0.837 31.033 31.823 0.077 0.000 0.672 106 V HN 0.496 nan 8.190 nan 0.000 0.457 107 R N -0.006 120.615 120.500 0.201 0.000 2.080 107 R HA -0.092 4.249 4.340 0.002 0.000 0.236 107 R C 2.277 178.658 176.300 0.135 0.000 1.137 107 R CA 1.848 58.070 56.100 0.202 0.000 0.943 107 R CB -0.413 29.980 30.300 0.154 0.000 0.846 107 R HN 0.418 nan 8.270 nan 0.000 0.431 108 I N -0.321 120.303 120.570 0.090 0.000 2.315 108 I HA -0.140 4.032 4.170 0.002 0.000 0.248 108 I C 2.354 178.483 176.117 0.020 0.000 1.117 108 I CA 1.304 62.629 61.300 0.042 0.000 1.404 108 I CB -0.476 37.541 38.000 0.027 0.000 1.071 108 I HN 0.335 nan 8.210 nan 0.000 0.419 109 G N 0.037 108.858 108.800 0.034 0.000 2.559 109 G HA2 -0.224 3.737 3.960 0.002 0.000 0.216 109 G HA3 -0.224 3.737 3.960 0.002 0.000 0.216 109 G C 1.525 176.459 174.900 0.056 0.000 1.126 109 G CA 0.165 45.268 45.100 0.006 0.000 0.778 109 G HN 0.326 nan 8.290 nan 0.000 0.543 110 E N 0.759 121.001 120.200 0.070 0.000 2.265 110 E HA -0.140 4.211 4.350 0.002 0.000 0.196 110 E C 0.240 176.726 176.600 -0.191 0.000 0.996 110 E CA 1.047 57.307 56.400 -0.232 0.000 0.832 110 E CB 0.066 29.490 29.700 -0.460 0.000 0.756 110 E HN 0.406 nan 8.360 nan 0.000 0.491 111 D N -0.333 120.007 120.400 -0.100 0.000 3.078 111 D HA 0.209 4.850 4.640 0.002 0.000 0.363 111 D C -1.562 174.709 176.300 -0.047 0.000 1.391 111 D CA -0.182 53.767 54.000 -0.084 0.000 0.754 111 D CB 0.301 41.041 40.800 -0.100 0.000 1.238 111 D HN -0.155 nan 8.370 nan 0.000 0.500 112 S N -0.522 115.153 115.700 -0.041 0.000 2.587 112 S HA 0.245 4.716 4.470 0.002 0.000 0.269 112 S C -1.525 173.042 174.600 -0.055 0.000 1.154 112 S CA -0.928 57.255 58.200 -0.029 0.000 0.824 112 S CB 1.498 64.681 63.200 -0.028 0.000 1.118 112 S HN 0.017 nan 8.310 nan 0.000 0.462 113 D N 2.232 122.597 120.400 -0.058 0.000 2.551 113 D HA 0.284 4.925 4.640 0.002 0.000 0.223 113 D C -0.493 175.662 176.300 -0.242 0.000 1.144 113 D CA 0.254 54.166 54.000 -0.146 0.000 1.025 113 D CB 0.042 40.738 40.800 -0.174 0.000 1.085 113 D HN 0.105 nan 8.370 nan 0.000 0.506 114 V N 2.249 122.040 119.914 -0.205 0.000 2.472 114 V HA 0.260 4.382 4.120 0.002 0.000 0.290 114 V C 0.716 176.647 176.094 -0.271 0.000 1.037 114 V CA -0.862 61.287 62.300 -0.253 0.000 0.908 114 V CB 1.846 33.546 31.823 -0.205 0.000 0.985 114 V HN 0.257 nan 8.190 nan 0.000 0.454 115 L N 4.321 125.352 121.223 -0.320 0.000 2.397 115 L HA 0.328 4.669 4.340 0.002 0.000 0.271 115 L C -0.006 176.709 176.870 -0.258 0.000 1.148 115 L CA -0.337 54.336 54.840 -0.278 0.000 0.825 115 L CB 1.275 43.157 42.059 -0.294 0.000 1.117 115 L HN 0.354 nan 8.230 nan 0.000 0.456 116 V N 2.322 122.116 119.914 -0.201 0.000 2.555 116 V HA 0.256 4.377 4.120 0.002 0.000 0.286 116 V C 0.587 176.608 176.094 -0.122 0.000 1.044 116 V CA 0.045 62.241 62.300 -0.174 0.000 1.026 116 V CB 1.026 32.779 31.823 -0.116 0.000 0.981 116 V HN 1.010 nan 8.190 nan 0.000 0.480 117 T N 3.706 118.198 114.554 -0.104 0.000 2.716 117 T HA 0.828 5.180 4.350 0.002 0.000 0.286 117 T C -0.584 174.107 174.700 -0.014 0.000 1.052 117 T CA -1.019 61.049 62.100 -0.053 0.000 1.024 117 T CB 2.570 71.398 68.868 -0.067 0.000 1.349 117 T HN 0.577 nan 8.240 nan 0.000 0.525 118 R N -0.680 119.827 120.500 0.012 0.000 2.774 118 R HA 0.369 4.711 4.340 0.002 0.000 0.279 118 R C -1.397 174.925 176.300 0.036 0.000 1.022 118 R CA -0.717 55.382 56.100 -0.002 0.000 0.855 118 R CB 1.150 31.424 30.300 -0.043 0.000 1.279 118 R HN 0.918 nan 8.270 nan 0.000 0.485 119 E N -0.138 120.066 120.200 0.007 0.000 2.271 119 E HA -0.153 4.199 4.350 0.002 0.000 0.223 119 E C -2.509 174.219 176.600 0.213 0.000 1.223 119 E CA 0.691 57.174 56.400 0.138 0.000 0.704 119 E CB -1.058 28.746 29.700 0.173 0.000 1.194 119 E HN 0.275 nan 8.360 nan 0.000 0.375 120 P HA 0.379 nan 4.420 nan 0.000 0.281 120 P C -0.602 176.532 177.300 -0.277 0.000 1.281 120 P CA -0.291 62.785 63.100 -0.041 0.000 0.811 120 P CB 0.836 32.468 31.700 -0.113 0.000 1.154 121 Y N -3.255 116.598 120.300 -0.745 0.000 2.788 121 Y HA 0.658 5.209 4.550 0.002 0.000 0.335 121 Y C -1.791 173.632 175.900 -0.795 0.000 1.287 121 Y CA -1.302 56.048 58.100 -1.250 0.000 1.068 121 Y CB 0.130 38.203 38.460 -0.645 0.000 1.340 121 Y HN 0.115 nan 8.280 nan 0.000 0.449 122 V N 1.012 120.620 119.914 -0.510 0.000 2.823 122 V HA 0.813 4.934 4.120 0.002 0.000 0.312 122 V C -0.812 175.043 176.094 -0.398 0.000 1.072 122 V CA -0.443 61.526 62.300 -0.552 0.000 0.937 122 V CB 1.622 32.752 31.823 -1.154 0.000 1.013 122 V HN 0.873 nan 8.190 nan 0.000 0.430 123 S N 1.932 117.508 115.700 -0.208 0.000 2.543 123 S HA 0.582 5.053 4.470 0.002 0.000 0.271 123 S C -0.946 173.706 174.600 0.088 0.000 1.148 123 S CA -0.397 57.756 58.200 -0.078 0.000 0.914 123 S CB 1.204 64.202 63.200 -0.337 0.000 1.096 123 S HN 0.839 nan 8.310 nan 0.000 0.471 124 c N 3.268 121.982 118.600 0.190 0.000 2.365 124 c HA 0.778 5.350 4.570 0.002 0.000 0.349 124 c C 0.025 174.116 174.090 0.002 0.000 1.191 124 c CA -0.662 55.773 56.329 0.175 0.000 2.114 124 c CB 0.775 43.486 42.510 0.336 0.000 2.367 124 c HN 0.863 nan 8.230 nan 0.000 0.530 125 D N 1.053 121.294 120.400 -0.266 0.000 2.506 125 D HA 0.378 5.019 4.640 0.002 0.000 0.254 125 D C -1.856 173.814 176.300 -1.051 0.000 1.089 125 D CA -1.692 51.834 54.000 -0.790 0.000 1.050 125 D CB 0.547 41.071 40.800 -0.460 0.000 1.221 125 D HN 0.128 nan 8.370 nan 0.000 0.589 126 P HA -0.035 nan 4.420 nan 0.000 0.225 126 P C 0.319 177.377 177.300 -0.403 0.000 1.148 126 P CA 1.059 63.467 63.100 -1.154 0.000 0.779 126 P CB 0.269 31.372 31.700 -0.995 0.000 0.780 127 D N -2.470 117.731 120.400 -0.333 0.000 2.500 127 D HA 0.082 4.723 4.640 0.002 0.000 0.217 127 D C 0.205 176.442 176.300 -0.105 0.000 1.159 127 D CA 0.133 54.040 54.000 -0.155 0.000 0.828 127 D CB 0.779 41.496 40.800 -0.139 0.000 1.039 127 D HN 0.160 nan 8.370 nan 0.000 0.512 128 E N -0.274 119.854 120.200 -0.119 0.000 2.380 128 E HA 0.340 4.691 4.350 0.002 0.000 0.281 128 E C -1.876 174.698 176.600 -0.042 0.000 0.999 128 E CA -0.710 55.647 56.400 -0.073 0.000 0.800 128 E CB 1.990 31.632 29.700 -0.096 0.000 1.228 128 E HN 0.033 nan 8.360 nan 0.000 0.436 129 c N 2.874 121.474 118.600 -0.002 0.000 2.382 129 c HA 0.686 5.257 4.570 0.002 0.000 0.327 129 c C -0.115 173.927 174.090 -0.081 0.000 1.250 129 c CA -0.524 55.831 56.329 0.043 0.000 1.707 129 c CB 0.392 43.029 42.510 0.211 0.000 2.272 129 c HN 0.618 nan 8.230 nan 0.000 0.506 130 R N 1.254 121.710 120.500 -0.072 0.000 2.854 130 R HA 0.645 4.986 4.340 0.002 0.000 0.271 130 R C -1.266 174.895 176.300 -0.232 0.000 0.994 130 R CA -0.656 55.285 56.100 -0.266 0.000 0.945 130 R CB 1.328 31.411 30.300 -0.363 0.000 1.194 130 R HN 0.436 nan 8.270 nan 0.000 0.476 131 F N 1.268 120.672 119.950 -0.909 0.000 2.384 131 F HA 0.390 4.919 4.527 0.002 0.000 0.338 131 F C -0.119 174.730 175.800 -1.584 0.000 1.103 131 F CA -0.800 56.463 58.000 -1.229 0.000 1.157 131 F CB 0.589 38.562 39.000 -1.712 0.000 1.167 131 F HN 0.310 nan 8.300 nan 0.000 0.529 132 Y N 0.238 119.891 120.300 -1.079 0.000 2.576 132 Y HA 0.747 5.298 4.550 0.002 0.000 0.346 132 Y C -0.159 175.413 175.900 -0.548 0.000 1.018 132 Y CA -1.177 56.401 58.100 -0.869 0.000 1.050 132 Y CB 2.067 39.725 38.460 -1.337 0.000 1.280 132 Y HN 0.687 nan 8.280 nan 0.000 0.474 133 A N 1.022 123.850 122.820 0.015 0.000 2.544 133 A HA 0.635 4.957 4.320 0.002 0.000 0.291 133 A C -2.373 175.293 177.584 0.137 0.000 1.055 133 A CA -0.881 51.239 52.037 0.137 0.000 0.651 133 A CB 0.826 19.996 19.000 0.283 0.000 1.296 133 A HN 0.641 nan 8.150 nan 0.000 0.431 134 L N 2.048 123.346 121.223 0.125 0.000 2.255 134 L HA 0.464 4.806 4.340 0.002 0.000 0.289 134 L C 0.950 177.855 176.870 0.059 0.000 1.046 134 L CA -0.371 54.529 54.840 0.101 0.000 0.816 134 L CB 1.371 43.509 42.059 0.131 0.000 1.197 134 L HN 0.777 nan 8.230 nan 0.000 0.427 135 S N 2.033 117.749 115.700 0.026 0.000 2.584 135 S HA 0.079 4.550 4.470 0.002 0.000 0.270 135 S C 0.777 175.391 174.600 0.023 0.000 1.346 135 S CA -0.280 57.911 58.200 -0.016 0.000 1.018 135 S CB 0.916 64.086 63.200 -0.049 0.000 0.899 135 S HN 0.622 nan 8.310 nan 0.000 0.542 136 Q N 1.658 121.466 119.800 0.012 0.000 2.282 136 Q HA 0.194 4.536 4.340 0.002 0.000 0.206 136 Q C 1.151 177.194 176.000 0.071 0.000 0.878 136 Q CA 0.655 56.496 55.803 0.062 0.000 0.944 136 Q CB 0.493 29.263 28.738 0.054 0.000 1.100 136 Q HN 1.179 nan 8.270 nan 0.000 0.509 137 G N 1.757 110.568 108.800 0.018 0.000 2.198 137 G HA2 -0.246 3.715 3.960 0.002 0.000 0.257 137 G HA3 -0.246 3.715 3.960 0.002 0.000 0.257 137 G C 0.090 174.950 174.900 -0.066 0.000 1.042 137 G CA 0.955 46.053 45.100 -0.004 0.000 0.791 137 G HN 0.362 nan 8.290 nan 0.000 0.502 138 T N -1.257 113.256 114.554 -0.069 0.000 2.830 138 T HA 0.692 5.044 4.350 0.002 0.000 0.322 138 T C 0.384 175.026 174.700 -0.098 0.000 1.501 138 T CA 0.910 62.970 62.100 -0.067 0.000 1.036 138 T CB 1.136 70.008 68.868 0.006 0.000 1.379 138 T HN 1.253 nan 8.240 nan 0.000 0.493 139 T N 1.131 115.626 114.554 -0.098 0.000 2.847 139 T HA 0.509 4.860 4.350 0.002 0.000 0.279 139 T C 1.900 176.502 174.700 -0.163 0.000 0.984 139 T CA -0.736 61.277 62.100 -0.144 0.000 0.988 139 T CB 0.376 69.168 68.868 -0.127 0.000 1.040 139 T HN 0.545 nan 8.240 nan 0.000 0.528 140 I N -0.487 119.938 120.570 -0.242 0.000 2.252 140 I HA -0.031 4.140 4.170 0.002 0.000 0.245 140 I C 2.821 178.783 176.117 -0.259 0.000 1.102 140 I CA 0.977 62.025 61.300 -0.420 0.000 1.385 140 I CB -0.389 37.264 38.000 -0.577 0.000 1.064 140 I HN 0.488 nan 8.210 nan 0.000 0.414 141 R N 1.431 121.878 120.500 -0.089 0.000 2.275 141 R HA 0.121 4.463 4.340 0.002 0.000 0.199 141 R C 0.928 177.238 176.300 0.017 0.000 0.989 141 R CA 0.086 56.197 56.100 0.019 0.000 1.016 141 R CB -0.503 29.808 30.300 0.018 0.000 0.918 141 R HN 0.325 nan 8.270 nan 0.000 0.473 142 G N -0.079 108.714 108.800 -0.011 0.000 2.483 142 G HA2 0.016 3.977 3.960 0.002 0.000 0.248 142 G HA3 0.016 3.977 3.960 0.002 0.000 0.248 142 G C 0.013 174.921 174.900 0.013 0.000 1.248 142 G CA -0.474 44.633 45.100 0.011 0.000 0.838 142 G HN 0.222 nan 8.290 nan 0.000 0.566 143 K N 0.122 120.495 120.400 -0.045 0.000 2.281 143 K HA -0.102 4.220 4.320 0.002 0.000 0.203 143 K C 1.566 178.060 176.600 -0.177 0.000 1.046 143 K CA 0.939 57.148 56.287 -0.130 0.000 0.938 143 K CB -0.021 32.343 32.500 -0.227 0.000 0.737 143 K HN 0.583 nan 8.250 nan 0.000 0.458 144 H N -0.209 118.845 119.070 -0.027 0.000 2.556 144 H HA 0.016 4.573 4.556 0.002 0.000 0.268 144 H C 2.012 177.342 175.328 0.005 0.000 0.996 144 H CA 1.042 57.069 56.048 -0.035 0.000 1.157 144 H CB 0.196 29.912 29.762 -0.077 0.000 1.355 144 H HN 0.250 nan 8.280 nan 0.000 0.597 145 S N 0.397 116.166 115.700 0.114 0.000 2.481 145 S HA -0.117 4.354 4.470 0.002 0.000 0.231 145 S C 1.085 175.813 174.600 0.212 0.000 0.996 145 S CA -0.096 58.185 58.200 0.134 0.000 0.942 145 S CB -0.258 62.989 63.200 0.079 0.000 0.768 145 S HN 0.178 nan 8.310 nan 0.000 0.520 146 N N 2.068 120.862 118.700 0.158 0.000 2.438 146 N HA 0.336 5.077 4.740 0.002 0.000 0.267 146 N C 1.015 176.601 175.510 0.127 0.000 1.222 146 N CA 1.277 54.418 53.050 0.151 0.000 0.930 146 N CB 0.153 38.627 38.487 -0.022 0.000 1.083 146 N HN 0.527 nan 8.380 nan 0.000 0.476 147 G N 2.071 110.959 108.800 0.146 0.000 2.179 147 G HA2 -0.277 3.685 3.960 0.002 0.000 0.220 147 G HA3 -0.277 3.685 3.960 0.002 0.000 0.220 147 G C 0.669 175.549 174.900 -0.034 0.000 0.990 147 G CA 0.433 45.558 45.100 0.041 0.000 0.646 147 G HN 0.733 nan 8.290 nan 0.000 0.517 148 T N -0.780 113.808 114.554 0.057 0.000 3.427 148 T HA 0.312 4.664 4.350 0.002 0.000 0.256 148 T C 1.964 176.657 174.700 -0.013 0.000 1.172 148 T CA 0.797 62.932 62.100 0.058 0.000 1.018 148 T CB 0.080 69.011 68.868 0.105 0.000 0.981 148 T HN 0.602 nan 8.240 nan 0.000 0.555 149 I N 0.311 120.794 120.570 -0.145 0.000 2.876 149 I HA 0.018 4.190 4.170 0.002 0.000 0.264 149 I C 0.294 176.334 176.117 -0.129 0.000 1.204 149 I CA 0.106 61.307 61.300 -0.164 0.000 1.485 149 I CB -0.027 37.841 38.000 -0.220 0.000 1.103 149 I HN 0.254 nan 8.210 nan 0.000 0.446 150 H N 2.313 121.395 119.070 0.020 0.000 2.964 150 H HA 0.006 4.563 4.556 0.002 0.000 0.328 150 H C 0.629 175.945 175.328 -0.019 0.000 1.030 150 H CA 0.157 56.202 56.048 -0.005 0.000 1.445 150 H CB 0.631 30.398 29.762 0.009 0.000 1.449 150 H HN 0.299 nan 8.280 nan 0.000 0.581 151 D N 2.967 123.412 120.400 0.075 0.000 2.123 151 D HA -0.058 4.584 4.640 0.002 0.000 0.200 151 D C 0.241 176.505 176.300 -0.059 0.000 0.976 151 D CA 1.175 55.172 54.000 -0.004 0.000 0.831 151 D CB 0.584 41.348 40.800 -0.059 0.000 0.974 151 D HN 0.415 nan 8.370 nan 0.000 0.469 152 R N 0.232 120.610 120.500 -0.202 0.000 2.480 152 R HA 0.443 4.784 4.340 0.002 0.000 0.306 152 R C -0.408 175.775 176.300 -0.195 0.000 0.958 152 R CA -0.316 55.540 56.100 -0.407 0.000 0.861 152 R CB 2.205 31.850 30.300 -1.091 0.000 1.171 152 R HN 0.017 nan 8.270 nan 0.000 0.445 153 S N 1.234 116.924 115.700 -0.016 0.000 2.672 153 S HA 0.146 4.617 4.470 0.002 0.000 0.271 153 S C -0.164 174.355 174.600 -0.136 0.000 1.171 153 S CA -0.941 57.194 58.200 -0.107 0.000 0.817 153 S CB 1.593 64.742 63.200 -0.085 0.000 1.150 153 S HN 0.490 nan 8.310 nan 0.000 0.478 154 Q N -0.448 119.019 119.800 -0.554 0.000 2.403 154 Q HA 0.302 4.643 4.340 0.002 0.000 0.203 154 Q C -0.190 175.526 176.000 -0.474 0.000 0.932 154 Q CA 0.705 56.215 55.803 -0.489 0.000 0.945 154 Q CB -0.339 28.093 28.738 -0.511 0.000 1.045 154 Q HN 0.724 nan 8.270 nan 0.000 0.511 155 Y N -0.647 119.694 120.300 0.068 0.000 2.485 155 Y HA 0.297 4.848 4.550 0.002 0.000 0.260 155 Y C 0.288 176.207 175.900 0.032 0.000 1.173 155 Y CA -0.512 57.606 58.100 0.029 0.000 1.252 155 Y CB 0.186 38.650 38.460 0.006 0.000 1.123 155 Y HN -0.122 nan 8.280 nan 0.000 0.524 156 R N 1.137 121.702 120.500 0.108 0.000 2.500 156 R HA 0.811 5.153 4.340 0.002 0.000 0.277 156 R C -0.535 175.796 176.300 0.052 0.000 1.026 156 R CA -0.532 55.629 56.100 0.102 0.000 1.058 156 R CB 1.351 31.743 30.300 0.154 0.000 1.078 156 R HN 0.133 nan 8.270 nan 0.000 0.509 157 A N 1.696 124.535 122.820 0.032 0.000 2.594 157 A HA 0.318 4.639 4.320 0.002 0.000 0.296 157 A C -1.632 175.948 177.584 -0.007 0.000 1.061 157 A CA -0.782 51.247 52.037 -0.013 0.000 0.689 157 A CB 1.369 20.349 19.000 -0.034 0.000 1.280 157 A HN 0.541 nan 8.150 nan 0.000 0.406 158 L N 3.245 124.449 121.223 -0.032 0.000 2.361 158 L HA 0.663 5.005 4.340 0.002 0.000 0.278 158 L C -0.170 176.683 176.870 -0.028 0.000 1.113 158 L CA 0.215 55.057 54.840 0.004 0.000 0.849 158 L CB -0.146 41.916 42.059 0.005 0.000 1.155 158 L HN 0.572 nan 8.230 nan 0.000 0.452 159 I N 2.041 122.617 120.570 0.010 0.000 2.740 159 I HA 0.863 5.034 4.170 0.002 0.000 0.303 159 I C -0.404 175.687 176.117 -0.044 0.000 1.044 159 I CA -0.598 60.699 61.300 -0.005 0.000 1.064 159 I CB 2.191 40.203 38.000 0.021 0.000 1.249 159 I HN 0.657 nan 8.210 nan 0.000 0.433 160 S N 2.871 118.471 115.700 -0.167 0.000 2.570 160 S HA 0.872 5.343 4.470 0.002 0.000 0.286 160 S C -1.316 173.229 174.600 -0.092 0.000 1.099 160 S CA -0.585 57.288 58.200 -0.546 0.000 0.913 160 S CB 1.579 64.086 63.200 -1.155 0.000 1.085 160 S HN 1.055 nan 8.310 nan 0.000 0.480 161 W N -0.947 120.124 121.300 -0.382 0.000 3.066 161 W HA 0.725 5.386 4.660 0.002 0.000 0.330 161 W C -3.625 172.744 176.519 -0.251 0.000 1.253 161 W CA -2.198 54.998 57.345 -0.249 0.000 1.187 161 W CB -0.290 29.064 29.460 -0.177 0.000 1.434 161 W HN 0.494 nan 8.180 nan 0.000 0.572 162 P HA 0.044 nan 4.420 nan 0.000 0.268 162 P C -0.183 176.853 177.300 -0.440 0.000 1.205 162 P CA -0.044 62.917 63.100 -0.231 0.000 0.771 162 P CB 0.523 32.156 31.700 -0.112 0.000 0.858 163 L N 3.484 124.341 121.223 -0.610 0.000 2.667 163 L HA -0.087 4.254 4.340 0.002 0.000 0.278 163 L C 0.688 177.071 176.870 -0.812 0.000 1.217 163 L CA 1.487 55.722 54.840 -1.007 0.000 0.935 163 L CB -0.930 40.716 42.059 -0.689 0.000 1.193 163 L HN 0.544 nan 8.230 nan 0.000 0.493 164 S N 1.240 116.283 115.700 -1.095 0.000 2.857 164 S HA -0.195 4.277 4.470 0.002 0.000 0.268 164 S C 0.675 175.238 174.600 -0.061 0.000 1.297 164 S CA 1.183 59.164 58.200 -0.364 0.000 1.280 164 S CB -1.377 61.662 63.200 -0.269 0.000 1.562 164 S HN 0.801 nan 8.310 nan 0.000 0.661 165 S N 2.472 118.167 115.700 -0.008 0.000 2.632 165 S HA 0.557 5.028 4.470 0.002 0.000 0.271 165 S C -2.091 172.690 174.600 0.301 0.000 1.260 165 S CA -0.947 57.333 58.200 0.133 0.000 1.010 165 S CB 1.051 64.332 63.200 0.136 0.000 0.965 165 S HN 0.287 nan 8.310 nan 0.000 0.534 166 P HA 0.296 nan 4.420 nan 0.000 0.279 166 P C -2.881 174.067 177.300 -0.587 0.000 1.252 166 P CA -2.299 60.751 63.100 -0.083 0.000 0.811 166 P CB -0.098 31.550 31.700 -0.087 0.000 1.035 167 P HA 0.016 nan 4.420 nan 0.000 0.268 167 P C 0.545 177.410 177.300 -0.726 0.000 1.485 167 P CA 0.351 62.526 63.100 -1.542 0.000 1.102 167 P CB -0.274 30.295 31.700 -1.885 0.000 1.501 168 T N 0.644 114.894 114.554 -0.506 0.000 3.130 168 T HA 0.009 4.361 4.350 0.002 0.000 0.206 168 T C 1.076 175.521 174.700 -0.426 0.000 0.785 168 T CA 0.115 61.980 62.100 -0.393 0.000 1.861 168 T CB -0.943 67.764 68.868 -0.267 0.000 2.815 168 T HN 0.151 nan 8.240 nan 0.000 0.379 169 Y N 2.728 122.975 120.300 -0.089 0.000 2.844 169 Y HA -0.344 4.207 4.550 0.002 0.000 0.246 169 Y C 1.748 177.611 175.900 -0.061 0.000 1.359 169 Y CA 1.810 59.870 58.100 -0.068 0.000 1.432 169 Y CB -2.206 36.219 38.460 -0.058 0.000 0.889 169 Y HN 0.836 nan 8.280 nan 0.000 0.644 170 N N -1.716 116.989 118.700 0.009 0.000 2.184 170 N HA 0.172 4.913 4.740 0.002 0.000 0.206 170 N C -0.346 175.164 175.510 -0.001 0.000 1.151 170 N CA 0.171 53.229 53.050 0.013 0.000 0.878 170 N CB 0.351 38.849 38.487 0.018 0.000 1.014 170 N HN 0.018 nan 8.380 nan 0.000 0.512 171 S N 1.044 116.713 115.700 -0.051 0.000 2.499 171 S HA 0.198 4.669 4.470 0.002 0.000 0.279 171 S C -0.465 174.111 174.600 -0.040 0.000 1.219 171 S CA -0.780 57.397 58.200 -0.038 0.000 1.062 171 S CB 1.401 64.522 63.200 -0.132 0.000 0.978 171 S HN 0.300 nan 8.310 nan 0.000 0.489 172 R N 2.958 123.435 120.500 -0.037 0.000 2.294 172 R HA 0.429 4.770 4.340 0.002 0.000 0.319 172 R C -1.230 175.017 176.300 -0.088 0.000 0.984 172 R CA -0.455 55.605 56.100 -0.066 0.000 0.861 172 R CB 0.673 30.924 30.300 -0.081 0.000 1.104 172 R HN 0.447 nan 8.270 nan 0.000 0.451 173 V N 5.375 125.231 119.914 -0.096 0.000 2.488 173 V HA 0.052 4.173 4.120 0.002 0.000 0.277 173 V C 0.924 176.900 176.094 -0.197 0.000 1.046 173 V CA -0.055 62.169 62.300 -0.127 0.000 0.986 173 V CB 1.433 33.186 31.823 -0.116 0.000 0.989 173 V HN 0.854 nan 8.190 nan 0.000 0.475 174 E N 2.713 122.776 120.200 -0.228 0.000 2.127 174 E HA 0.093 4.444 4.350 0.002 0.000 0.191 174 E C 0.477 176.657 176.600 -0.701 0.000 0.964 174 E CA 0.964 57.163 56.400 -0.335 0.000 0.832 174 E CB 0.402 30.000 29.700 -0.170 0.000 0.790 174 E HN 0.910 nan 8.360 nan 0.000 0.465 175 c N -0.925 117.342 118.600 -0.555 0.000 3.231 175 c HA 0.533 5.104 4.570 0.002 0.000 0.343 175 c C -0.950 172.980 174.090 -0.266 0.000 1.349 175 c CA -1.338 54.604 56.329 -0.646 0.000 1.209 175 c CB 0.600 42.596 42.510 -0.856 0.000 1.475 175 c HN 0.035 nan 8.230 nan 0.000 0.460 176 I N 2.494 122.976 120.570 -0.145 0.000 2.315 176 I HA 0.760 4.931 4.170 0.002 0.000 0.291 176 I C 0.784 176.834 176.117 -0.111 0.000 1.006 176 I CA 0.936 62.189 61.300 -0.078 0.000 1.265 176 I CB 0.415 38.404 38.000 -0.019 0.000 1.387 176 I HN 1.371 nan 8.210 nan 0.000 0.475 177 G N 6.631 115.357 108.800 -0.124 0.000 2.316 177 G HA2 0.215 4.176 3.960 0.002 0.000 0.296 177 G HA3 0.215 4.176 3.960 0.002 0.000 0.296 177 G C -0.899 173.933 174.900 -0.113 0.000 1.399 177 G CA -0.699 44.244 45.100 -0.261 0.000 0.833 177 G HN 0.609 nan 8.290 nan 0.000 0.565 178 W N 0.063 121.370 121.300 0.011 0.000 2.818 178 W HA 0.626 5.287 4.660 0.003 0.000 0.403 178 W C -0.041 176.502 176.519 0.040 0.000 0.991 178 W CA -0.035 57.322 57.345 0.020 0.000 1.925 178 W CB 0.347 29.810 29.460 0.004 0.000 1.166 178 W HN 0.782 nan 8.180 nan 0.000 0.605 179 S N 1.620 117.406 115.700 0.142 0.000 2.535 179 S HA 0.578 5.050 4.470 0.002 0.000 0.272 179 S C -0.707 173.911 174.600 0.031 0.000 1.149 179 S CA 0.035 58.334 58.200 0.165 0.000 0.888 179 S CB 1.503 64.842 63.200 0.231 0.000 1.110 179 S HN 0.283 nan 8.310 nan 0.000 0.463 180 S N 1.956 117.687 115.700 0.051 0.000 2.643 180 S HA 0.874 5.346 4.470 0.002 0.000 0.270 180 S C -0.791 173.769 174.600 -0.066 0.000 1.166 180 S CA -0.327 57.883 58.200 0.017 0.000 0.815 180 S CB 1.487 64.745 63.200 0.098 0.000 1.139 180 S HN 1.094 nan 8.310 nan 0.000 0.472 181 T N -0.306 114.203 114.554 -0.075 0.000 2.786 181 T HA 0.757 5.108 4.350 0.002 0.000 0.316 181 T C -1.826 172.840 174.700 -0.056 0.000 1.503 181 T CA 0.053 62.043 62.100 -0.182 0.000 1.019 181 T CB 1.389 70.108 68.868 -0.248 0.000 1.415 181 T HN 1.559 nan 8.240 nan 0.000 0.496 182 S N 0.246 115.907 115.700 -0.065 0.000 2.556 182 S HA 0.700 5.172 4.470 0.002 0.000 0.280 182 S C -1.476 173.102 174.600 -0.037 0.000 1.141 182 S CA -0.231 57.945 58.200 -0.041 0.000 0.883 182 S CB 0.170 63.319 63.200 -0.084 0.000 1.103 182 S HN 1.545 nan 8.310 nan 0.000 0.453 183 c N 2.791 121.403 118.600 0.020 0.000 3.284 183 c HA 0.674 5.246 4.570 0.002 0.000 0.338 183 c C -1.092 173.100 174.090 0.169 0.000 1.237 183 c CA -0.872 55.521 56.329 0.106 0.000 1.276 183 c CB 0.895 43.478 42.510 0.122 0.000 1.601 183 c HN 0.994 nan 8.230 nan 0.000 0.494 184 H N 1.615 120.794 119.070 0.183 0.000 2.489 184 H HA 0.344 4.901 4.556 0.002 0.000 0.322 184 H C -0.006 175.543 175.328 0.369 0.000 1.091 184 H CA 0.658 56.813 56.048 0.178 0.000 1.291 184 H CB 1.938 31.684 29.762 -0.026 0.000 1.436 184 H HN 0.955 nan 8.280 nan 0.000 0.480 185 D N 2.038 122.648 120.400 0.351 0.000 2.349 185 D HA 0.125 4.766 4.640 0.002 0.000 0.214 185 D C 1.449 178.167 176.300 0.697 0.000 1.063 185 D CA 0.603 54.892 54.000 0.481 0.000 0.847 185 D CB 0.569 41.593 40.800 0.375 0.000 0.933 185 D HN 0.843 nan 8.370 nan 0.000 0.513 186 G N 0.353 109.680 108.800 0.877 0.000 2.339 186 G HA2 -0.301 3.660 3.960 0.002 0.000 0.209 186 G HA3 -0.301 3.660 3.960 0.002 0.000 0.209 186 G C 1.210 176.403 174.900 0.489 0.000 1.015 186 G CA 0.178 45.736 45.100 0.762 0.000 0.635 186 G HN 0.372 nan 8.290 nan 0.000 0.499 187 K N -0.580 120.036 120.400 0.360 0.000 2.190 187 K HA 0.406 4.727 4.320 0.002 0.000 0.202 187 K C 0.951 177.561 176.600 0.015 0.000 1.045 187 K CA 1.321 57.691 56.287 0.139 0.000 0.976 187 K CB 0.528 33.025 32.500 -0.006 0.000 0.849 187 K HN 0.312 nan 8.250 nan 0.000 0.468 188 T N -0.664 113.707 114.554 -0.305 0.000 2.731 188 T HA 0.306 4.657 4.350 0.002 0.000 0.300 188 T C -1.835 172.285 174.700 -0.967 0.000 1.283 188 T CA -0.822 60.861 62.100 -0.695 0.000 1.005 188 T CB 1.597 70.141 68.868 -0.540 0.000 1.420 188 T HN 0.091 nan 8.240 nan 0.000 0.503 189 R N 1.825 121.921 120.500 -0.674 0.000 2.474 189 R HA 0.700 5.041 4.340 0.002 0.000 0.295 189 R C -0.532 175.681 176.300 -0.147 0.000 0.980 189 R CA -0.645 55.265 56.100 -0.317 0.000 0.934 189 R CB 1.119 31.365 30.300 -0.090 0.000 1.101 189 R HN 0.706 nan 8.270 nan 0.000 0.469 190 M N 3.208 122.835 119.600 0.046 0.000 2.227 190 M HA 0.361 4.842 4.480 0.002 0.000 0.335 190 M C -1.493 174.844 176.300 0.062 0.000 1.053 190 M CA -0.185 55.207 55.300 0.154 0.000 0.973 190 M CB 1.908 34.628 32.600 0.199 0.000 1.623 190 M HN 0.596 nan 8.290 nan 0.000 0.434 191 S N 5.509 121.257 115.700 0.080 0.000 2.526 191 S HA 0.724 5.195 4.470 0.002 0.000 0.293 191 S C -0.918 173.707 174.600 0.043 0.000 1.092 191 S CA -0.682 57.532 58.200 0.024 0.000 0.980 191 S CB 1.614 64.794 63.200 -0.033 0.000 1.048 191 S HN 0.721 nan 8.310 nan 0.000 0.483 192 I N 1.889 122.457 120.570 -0.003 0.000 2.447 192 I HA 0.449 4.620 4.170 0.002 0.000 0.287 192 I C -0.959 175.160 176.117 0.002 0.000 1.023 192 I CA -0.433 60.882 61.300 0.024 0.000 1.083 192 I CB 1.609 39.599 38.000 -0.018 0.000 1.245 192 I HN 0.499 nan 8.210 nan 0.000 0.434 193 c N 6.662 125.268 118.600 0.009 0.000 2.507 193 c HA 0.646 5.218 4.570 0.002 0.000 0.319 193 c C -0.040 173.968 174.090 -0.135 0.000 1.208 193 c CA -0.615 55.668 56.329 -0.076 0.000 1.619 193 c CB 1.569 44.013 42.510 -0.110 0.000 2.230 193 c HN 0.550 nan 8.230 nan 0.000 0.492 194 I N 3.075 123.456 120.570 -0.315 0.000 2.433 194 I HA 0.586 4.757 4.170 0.002 0.000 0.292 194 I C 0.198 175.673 176.117 -1.071 0.000 1.001 194 I CA 0.353 61.327 61.300 -0.543 0.000 1.119 194 I CB 1.718 39.413 38.000 -0.508 0.000 1.289 194 I HN 0.838 nan 8.210 nan 0.000 0.438 195 S N 3.870 119.072 115.700 -0.830 0.000 2.685 195 S HA 1.021 5.492 4.470 0.002 0.000 0.282 195 S C -0.439 174.021 174.600 -0.233 0.000 1.159 195 S CA -0.301 57.397 58.200 -0.837 0.000 0.833 195 S CB 2.400 65.369 63.200 -0.386 0.000 1.151 195 S HN 1.299 nan 8.310 nan 0.000 0.485 196 G N 0.272 109.195 108.800 0.206 0.000 2.355 196 G HA2 0.320 4.282 3.960 0.002 0.000 0.619 196 G HA3 0.320 4.282 3.960 0.002 0.000 0.619 196 G C -3.595 171.521 174.900 0.360 0.000 1.337 196 G CA -0.541 44.703 45.100 0.239 0.000 0.993 196 G HN 0.776 nan 8.290 nan 0.000 0.599 197 P HA 0.225 nan 4.420 nan 0.000 0.270 197 P C 0.765 178.109 177.300 0.072 0.000 1.223 197 P CA -0.450 62.694 63.100 0.073 0.000 0.785 197 P CB 0.477 32.195 31.700 0.030 0.000 0.923 198 N N 1.400 120.086 118.700 -0.024 0.000 2.192 198 N HA -0.167 4.574 4.740 0.002 0.000 0.188 198 N C 0.991 176.490 175.510 -0.019 0.000 1.013 198 N CA 1.389 54.406 53.050 -0.054 0.000 0.863 198 N CB -0.688 37.737 38.487 -0.103 0.000 0.990 198 N HN 0.569 nan 8.380 nan 0.000 0.430 199 N N -0.988 117.704 118.700 -0.013 0.000 2.235 199 N HA 0.058 4.799 4.740 0.002 0.000 0.209 199 N C -0.333 175.172 175.510 -0.008 0.000 1.122 199 N CA 0.060 53.100 53.050 -0.017 0.000 0.845 199 N CB 0.119 38.594 38.487 -0.020 0.000 1.004 199 N HN -0.090 nan 8.380 nan 0.000 0.499 200 N N -0.105 118.603 118.700 0.013 0.000 2.550 200 N HA 0.265 5.006 4.740 0.002 0.000 0.277 200 N C -1.204 174.320 175.510 0.023 0.000 1.595 200 N CA -0.151 52.905 53.050 0.009 0.000 0.888 200 N CB 0.968 39.462 38.487 0.011 0.000 1.424 200 N HN 0.357 nan 8.380 nan 0.000 0.501 201 A N 0.400 123.242 122.820 0.037 0.000 2.313 201 A HA 0.762 5.083 4.320 0.002 0.000 0.261 201 A C 0.304 177.851 177.584 -0.062 0.000 1.090 201 A CA -0.048 52.016 52.037 0.044 0.000 0.807 201 A CB 0.402 19.511 19.000 0.181 0.000 1.055 201 A HN 0.348 nan 8.150 nan 0.000 0.492 202 S N -0.942 114.690 115.700 -0.114 0.000 2.537 202 S HA 0.733 5.205 4.470 0.002 0.000 0.270 202 S C -0.647 173.859 174.600 -0.157 0.000 1.142 202 S CA -0.129 57.997 58.200 -0.124 0.000 0.870 202 S CB 1.316 64.470 63.200 -0.076 0.000 1.112 202 S HN 1.973 nan 8.310 nan 0.000 0.466 203 A N 1.182 123.918 122.820 -0.141 0.000 2.305 203 A HA 0.832 5.153 4.320 0.002 0.000 0.322 203 A C -0.368 177.191 177.584 -0.042 0.000 1.187 203 A CA -0.878 51.102 52.037 -0.094 0.000 0.825 203 A CB 1.191 20.137 19.000 -0.090 0.000 1.164 203 A HN 1.787 nan 8.150 nan 0.000 0.498 204 V N 4.347 124.275 119.914 0.023 0.000 2.444 204 V HA 0.607 4.728 4.120 0.002 0.000 0.294 204 V C -1.237 174.952 176.094 0.157 0.000 1.022 204 V CA -0.628 61.706 62.300 0.056 0.000 0.850 204 V CB 0.944 32.799 31.823 0.053 0.000 0.992 204 V HN 0.662 nan 8.190 nan 0.000 0.426 205 I N 7.880 128.482 120.570 0.054 0.000 2.325 205 I HA 0.440 4.612 4.170 0.002 0.000 0.291 205 I C -0.480 175.694 176.117 0.094 0.000 1.019 205 I CA 0.205 61.535 61.300 0.050 0.000 1.302 205 I CB 0.985 38.907 38.000 -0.130 0.000 1.401 205 I HN 0.593 nan 8.210 nan 0.000 0.485 206 W N 6.945 128.230 121.300 -0.025 0.000 2.520 206 W HA 0.523 5.185 4.660 0.002 0.000 0.323 206 W C -0.784 175.788 176.519 0.089 0.000 1.062 206 W CA -0.600 56.758 57.345 0.023 0.000 1.215 206 W CB 0.922 30.382 29.460 0.001 0.000 1.340 206 W HN 0.286 nan 8.180 nan 0.000 0.516 207 Y N 3.540 123.933 120.300 0.154 0.000 2.361 207 Y HA 0.241 4.792 4.550 0.002 0.000 0.328 207 Y C 0.356 176.310 175.900 0.089 0.000 1.044 207 Y CA -1.489 56.666 58.100 0.090 0.000 1.085 207 Y CB 1.171 39.662 38.460 0.052 0.000 1.194 207 Y HN 0.606 nan 8.280 nan 0.000 0.438 208 N N 4.009 122.481 118.700 -0.379 0.000 2.754 208 N HA -0.250 4.491 4.740 0.002 0.000 0.248 208 N C -0.287 175.215 175.510 -0.014 0.000 1.093 208 N CA 1.533 54.428 53.050 -0.258 0.000 0.699 208 N CB -0.727 37.608 38.487 -0.253 0.000 1.016 208 N HN 0.919 nan 8.380 nan 0.000 0.552 209 R N -2.394 118.167 120.500 0.102 0.000 3.770 209 R HA -0.246 4.095 4.340 0.002 0.000 0.305 209 R C -0.656 175.894 176.300 0.415 0.000 1.184 209 R CA 1.549 57.815 56.100 0.277 0.000 0.823 209 R CB -1.465 28.918 30.300 0.140 0.000 1.285 209 R HN 0.553 nan 8.270 nan 0.000 0.499 210 R N 0.204 120.862 120.500 0.264 0.000 2.673 210 R HA 0.369 4.710 4.340 0.002 0.000 0.281 210 R C -2.569 173.481 176.300 -0.417 0.000 0.991 210 R CA -2.082 53.973 56.100 -0.074 0.000 0.896 210 R CB 2.189 32.463 30.300 -0.042 0.000 1.201 210 R HN -0.143 nan 8.270 nan 0.000 0.457 211 P HA 0.025 nan 4.420 nan 0.000 0.271 211 P C -0.137 176.931 177.300 -0.388 0.000 1.220 211 P CA 0.015 62.542 63.100 -0.955 0.000 0.768 211 P CB 1.403 32.512 31.700 -0.985 0.000 0.848 212 V N 2.352 122.125 119.914 -0.234 0.000 3.058 212 V HA 0.141 4.262 4.120 0.002 0.000 0.233 212 V C 0.898 176.961 176.094 -0.052 0.000 1.255 212 V CA 1.231 63.478 62.300 -0.088 0.000 1.267 212 V CB 0.208 32.033 31.823 0.004 0.000 1.049 212 V HN 0.518 nan 8.190 nan 0.000 0.486 213 T N 0.797 115.331 114.554 -0.033 0.000 2.907 213 T HA 0.716 5.067 4.350 0.002 0.000 0.292 213 T C -1.347 173.350 174.700 -0.006 0.000 1.043 213 T CA -0.389 61.721 62.100 0.017 0.000 1.003 213 T CB 2.513 71.449 68.868 0.114 0.000 1.084 213 T HN 0.242 nan 8.240 nan 0.000 0.483 214 E N 1.156 121.357 120.200 0.001 0.000 2.292 214 E HA 0.646 4.997 4.350 0.002 0.000 0.272 214 E C -1.108 175.482 176.600 -0.016 0.000 0.881 214 E CA -0.470 55.917 56.400 -0.020 0.000 0.754 214 E CB 2.004 31.684 29.700 -0.033 0.000 1.201 214 E HN 0.452 nan 8.360 nan 0.000 0.425 215 I N 1.864 122.400 120.570 -0.057 0.000 2.466 215 I HA 0.337 4.509 4.170 0.002 0.000 0.289 215 I C -0.278 175.798 176.117 -0.067 0.000 1.026 215 I CA -0.760 60.494 61.300 -0.076 0.000 1.078 215 I CB 1.623 39.483 38.000 -0.232 0.000 1.249 215 I HN 0.408 nan 8.210 nan 0.000 0.429 216 N N 3.130 121.824 118.700 -0.011 0.000 2.508 216 N HA 0.167 4.908 4.740 0.002 0.000 0.285 216 N C -0.174 175.334 175.510 -0.004 0.000 1.144 216 N CA -0.243 52.797 53.050 -0.017 0.000 0.978 216 N CB 1.530 40.022 38.487 0.007 0.000 1.180 216 N HN 0.575 nan 8.380 nan 0.000 0.484 217 T N 1.764 116.262 114.554 -0.094 0.000 2.923 217 T HA -0.074 4.277 4.350 0.002 0.000 0.304 217 T C 0.964 175.631 174.700 -0.056 0.000 1.044 217 T CA 0.468 62.437 62.100 -0.218 0.000 1.141 217 T CB -0.005 68.755 68.868 -0.180 0.000 1.023 217 T HN 0.673 nan 8.240 nan 0.000 0.533 218 W N 3.473 124.720 121.300 -0.089 0.000 2.915 218 W HA 0.602 5.263 4.660 0.002 0.000 0.276 218 W C 1.382 177.876 176.519 -0.042 0.000 1.215 218 W CA 0.122 57.421 57.345 -0.077 0.000 1.514 218 W CB -0.120 29.263 29.460 -0.128 0.000 1.017 218 W HN 0.667 nan 8.180 nan 0.000 0.598 219 A N 0.918 123.640 122.820 -0.163 0.000 2.431 219 A HA 0.364 4.686 4.320 0.002 0.000 0.239 219 A C 1.252 178.789 177.584 -0.079 0.000 1.230 219 A CA -0.229 51.776 52.037 -0.053 0.000 0.928 219 A CB -0.143 18.820 19.000 -0.062 0.000 1.006 219 A HN 0.127 nan 8.150 nan 0.000 0.520 220 R N -0.034 120.397 120.500 -0.115 0.000 3.651 220 R HA -0.171 4.170 4.340 0.002 0.000 0.292 220 R C -0.408 175.847 176.300 -0.075 0.000 1.161 220 R CA 1.204 57.257 56.100 -0.077 0.000 0.787 220 R CB -2.887 27.393 30.300 -0.034 0.000 1.249 220 R HN 0.756 nan 8.270 nan 0.000 0.476 221 N N 0.439 119.075 118.700 -0.107 0.000 2.685 221 N HA 0.193 4.935 4.740 0.002 0.000 0.252 221 N C -0.275 175.186 175.510 -0.082 0.000 1.261 221 N CA -0.417 52.585 53.050 -0.080 0.000 0.768 221 N CB 0.533 38.980 38.487 -0.065 0.000 1.304 221 N HN 0.229 nan 8.380 nan 0.000 0.536 222 I N 1.657 122.198 120.570 -0.048 0.000 7.277 222 I HA -0.310 3.861 4.170 0.002 0.000 0.126 222 I C -0.047 176.102 176.117 0.055 0.000 1.720 222 I CA 0.142 61.453 61.300 0.020 0.000 2.268 222 I CB -0.804 37.154 38.000 -0.069 0.000 3.404 222 I HN 0.514 nan 8.210 nan 0.000 0.234 223 L N 6.673 127.893 121.223 -0.003 0.000 2.601 223 L HA 0.181 4.522 4.340 0.002 0.000 0.277 223 L C 0.868 177.801 176.870 0.105 0.000 1.219 223 L CA 0.892 55.641 54.840 -0.152 0.000 0.915 223 L CB 0.129 42.012 42.059 -0.293 0.000 1.160 223 L HN 0.542 nan 8.230 nan 0.000 0.494 224 R N 2.490 123.061 120.500 0.119 0.000 2.764 224 R HA 0.758 5.100 4.340 0.002 0.000 0.270 224 R C -0.842 175.569 176.300 0.185 0.000 1.014 224 R CA -0.764 55.463 56.100 0.211 0.000 0.904 224 R CB 1.492 31.923 30.300 0.218 0.000 1.236 224 R HN 0.548 nan 8.270 nan 0.000 0.466 225 T N -1.422 113.185 114.554 0.088 0.000 2.591 225 T HA 0.159 4.511 4.350 0.002 0.000 0.274 225 T C 0.649 175.294 174.700 -0.092 0.000 0.945 225 T CA -0.392 61.649 62.100 -0.099 0.000 1.087 225 T CB 1.474 70.115 68.868 -0.377 0.000 1.416 225 T HN 0.656 nan 8.240 nan 0.000 0.514 226 Q N 0.165 119.852 119.800 -0.188 0.000 2.077 226 Q HA -0.109 4.233 4.340 0.002 0.000 0.206 226 Q C -0.064 175.861 176.000 -0.124 0.000 0.989 226 Q CA 1.795 57.501 55.803 -0.161 0.000 0.853 226 Q CB -0.036 28.570 28.738 -0.220 0.000 0.907 226 Q HN 0.643 nan 8.270 nan 0.000 0.418 227 E N -0.702 119.400 120.200 -0.163 0.000 3.181 227 E HA -0.143 4.208 4.350 0.002 0.000 0.293 227 E C -0.560 175.794 176.600 -0.410 0.000 0.936 227 E CA 1.103 57.432 56.400 -0.117 0.000 0.975 227 E CB -2.117 27.673 29.700 0.151 0.000 1.496 227 E HN 0.476 nan 8.360 nan 0.000 0.429 228 S N -1.475 113.789 115.700 -0.728 0.000 2.643 228 S HA 0.484 4.956 4.470 0.002 0.000 0.270 228 S C -0.271 173.869 174.600 -0.766 0.000 1.166 228 S CA -0.622 57.046 58.200 -0.887 0.000 0.815 228 S CB 2.132 65.277 63.200 -0.091 0.000 1.139 228 S HN 0.232 nan 8.310 nan 0.000 0.472 229 E N -0.008 119.956 120.200 -0.393 0.000 2.418 229 E HA 0.404 4.755 4.350 0.002 0.000 0.261 229 E C 0.464 177.011 176.600 -0.090 0.000 1.070 229 E CA -0.772 55.536 56.400 -0.154 0.000 0.931 229 E CB 0.112 29.836 29.700 0.040 0.000 0.954 229 E HN 0.827 nan 8.360 nan 0.000 0.439 230 c N 1.443 120.006 118.600 -0.061 0.000 2.478 230 c HA 0.810 5.382 4.570 0.002 0.000 0.379 230 c C 0.094 174.206 174.090 0.037 0.000 1.470 230 c CA -0.890 55.421 56.329 -0.031 0.000 2.066 230 c CB 0.051 42.544 42.510 -0.028 0.000 2.001 230 c HN 0.605 nan 8.230 nan 0.000 0.550 231 V N -0.699 119.244 119.914 0.048 0.000 2.971 231 V HA 0.586 4.707 4.120 0.002 0.000 0.309 231 V C -0.401 175.753 176.094 0.100 0.000 1.130 231 V CA -0.246 62.100 62.300 0.076 0.000 0.964 231 V CB 1.313 33.160 31.823 0.039 0.000 1.029 231 V HN 1.203 nan 8.190 nan 0.000 0.427 232 c N 2.365 121.044 118.600 0.132 0.000 2.667 232 c HA 0.763 5.334 4.570 0.002 0.000 0.323 232 c C -0.504 173.689 174.090 0.173 0.000 1.214 232 c CA -0.565 55.851 56.329 0.145 0.000 1.721 232 c CB 1.469 44.073 42.510 0.157 0.000 2.275 232 c HN 1.034 nan 8.230 nan 0.000 0.491 233 H N 1.996 121.090 119.070 0.039 0.000 3.096 233 H HA 0.209 4.767 4.556 0.003 0.000 0.335 233 H C -0.129 175.200 175.328 0.001 0.000 0.990 233 H CA 0.074 56.145 56.048 0.039 0.000 1.393 233 H CB 0.825 30.613 29.762 0.044 0.000 1.742 233 H HN 0.902 nan 8.280 nan 0.000 0.501 234 N N 3.441 121.928 118.700 -0.356 0.000 2.727 234 N HA -0.225 4.517 4.740 0.002 0.000 0.249 234 N C 1.059 176.323 175.510 -0.410 0.000 1.048 234 N CA 2.296 55.197 53.050 -0.248 0.000 0.714 234 N CB -1.197 37.141 38.487 -0.248 0.000 0.959 234 N HN 1.158 nan 8.380 nan 0.000 0.544 235 G N -2.993 105.358 108.800 -0.748 0.000 2.268 235 G HA2 -0.278 3.683 3.960 0.002 0.000 0.240 235 G HA3 -0.278 3.683 3.960 0.002 0.000 0.240 235 G C 0.021 174.627 174.900 -0.489 0.000 1.010 235 G CA 0.150 44.423 45.100 -1.377 0.000 0.618 235 G HN 0.838 nan 8.290 nan 0.000 0.516 236 V N 1.559 121.357 119.914 -0.194 0.000 2.406 236 V HA 0.482 4.603 4.120 0.002 0.000 0.272 236 V C 0.443 176.600 176.094 0.106 0.000 1.043 236 V CA -0.205 62.104 62.300 0.014 0.000 0.915 236 V CB 1.218 33.093 31.823 0.088 0.000 0.988 236 V HN 0.504 nan 8.190 nan 0.000 0.466 237 c N 7.600 126.296 118.600 0.160 0.000 2.335 237 c HA 0.459 5.030 4.570 0.002 0.000 0.318 237 c C -2.382 171.837 174.090 0.214 0.000 1.150 237 c CA -1.577 54.858 56.329 0.177 0.000 1.466 237 c CB 0.486 43.101 42.510 0.174 0.000 2.024 237 c HN 0.611 nan 8.230 nan 0.000 0.429 238 P HA 0.423 nan 4.420 nan 0.000 0.275 238 P C -0.701 176.588 177.300 -0.020 0.000 1.228 238 P CA 0.010 63.052 63.100 -0.096 0.000 0.786 238 P CB 0.819 32.378 31.700 -0.235 0.000 0.927 239 V N 3.183 123.096 119.914 -0.003 0.000 2.760 239 V HA 0.276 4.397 4.120 0.002 0.000 0.309 239 V C -0.265 175.757 176.094 -0.121 0.000 1.077 239 V CA -0.764 61.504 62.300 -0.053 0.000 0.910 239 V CB 2.486 34.336 31.823 0.046 0.000 1.008 239 V HN 0.182 nan 8.190 nan 0.000 0.424 240 V N 4.915 124.691 119.914 -0.231 0.000 2.394 240 V HA 0.568 4.689 4.120 0.002 0.000 0.282 240 V C -0.590 175.381 176.094 -0.205 0.000 1.031 240 V CA -0.240 61.980 62.300 -0.133 0.000 0.881 240 V CB 0.992 32.746 31.823 -0.115 0.000 0.982 240 V HN 0.652 nan 8.190 nan 0.000 0.451 241 F N 1.602 121.634 119.950 0.137 0.000 2.579 241 F HA 0.740 5.269 4.527 0.002 0.000 0.324 241 F C 0.485 176.395 175.800 0.184 0.000 1.058 241 F CA -0.562 57.539 58.000 0.168 0.000 0.944 241 F CB 2.505 41.702 39.000 0.328 0.000 1.245 241 F HN 0.306 nan 8.300 nan 0.000 0.477 242 T N 0.816 115.551 114.554 0.302 0.000 2.921 242 T HA 0.341 4.692 4.350 0.002 0.000 0.297 242 T C -1.922 172.785 174.700 0.011 0.000 1.013 242 T CA -0.671 61.531 62.100 0.170 0.000 0.990 242 T CB 1.761 70.657 68.868 0.047 0.000 1.023 242 T HN 0.427 nan 8.240 nan 0.000 0.447 243 D N 0.856 121.218 120.400 -0.063 0.000 2.787 243 D HA 0.702 5.343 4.640 0.002 0.000 0.246 243 D C 0.218 176.439 176.300 -0.133 0.000 1.150 243 D CA 0.486 54.288 54.000 -0.330 0.000 0.864 243 D CB 1.836 41.970 40.800 -1.111 0.000 1.481 243 D HN 0.941 nan 8.370 nan 0.000 0.509 244 G N 1.335 110.071 108.800 -0.107 0.000 2.318 244 G HA2 0.061 4.022 3.960 0.002 0.000 0.367 244 G HA3 0.061 4.022 3.960 0.002 0.000 0.367 244 G C -0.634 174.258 174.900 -0.013 0.000 1.260 244 G CA -0.214 44.859 45.100 -0.044 0.000 1.055 244 G HN 0.579 nan 8.290 nan 0.000 0.484 245 S N 0.031 115.725 115.700 -0.009 0.000 2.552 245 S HA 0.454 4.926 4.470 0.002 0.000 0.289 245 S C 1.613 176.266 174.600 0.088 0.000 1.304 245 S CA 1.000 59.193 58.200 -0.013 0.000 1.063 245 S CB 0.825 63.969 63.200 -0.094 0.000 0.848 245 S HN 2.114 nan 8.310 nan 0.000 0.499 246 A N 3.364 126.212 122.820 0.046 0.000 2.218 246 A HA 0.196 4.518 4.320 0.002 0.000 0.209 246 A C 1.421 178.949 177.584 -0.094 0.000 1.168 246 A CA 0.873 52.966 52.037 0.093 0.000 0.804 246 A CB -0.215 18.819 19.000 0.056 0.000 0.834 246 A HN 1.028 nan 8.150 nan 0.000 0.482 247 T N -4.083 110.360 114.554 -0.186 0.000 3.442 247 T HA 0.553 4.905 4.350 0.002 0.000 0.295 247 T C 0.215 174.477 174.700 -0.729 0.000 1.007 247 T CA 0.272 62.185 62.100 -0.312 0.000 0.962 247 T CB 0.156 68.947 68.868 -0.129 0.000 1.187 247 T HN 0.813 nan 8.240 nan 0.000 0.490 248 G N 1.527 109.796 108.800 -0.884 0.000 2.606 248 G HA2 0.687 4.649 3.960 0.002 0.000 0.300 248 G HA3 0.687 4.649 3.960 0.002 0.000 0.300 248 G C -3.288 171.091 174.900 -0.868 0.000 1.360 248 G CA -1.351 42.927 45.100 -1.369 0.000 0.783 248 G HN 0.023 nan 8.290 nan 0.000 0.484 249 P HA 0.384 nan 4.420 nan 0.000 0.264 249 P C -0.219 177.077 177.300 -0.006 0.000 1.183 249 P CA 0.512 63.556 63.100 -0.092 0.000 0.763 249 P CB 1.440 33.130 31.700 -0.016 0.000 0.807 250 A N 3.092 125.957 122.820 0.074 0.000 2.483 250 A HA 0.526 4.847 4.320 0.002 0.000 0.286 250 A C -0.770 176.869 177.584 0.092 0.000 1.207 250 A CA -0.709 51.358 52.037 0.050 0.000 0.764 250 A CB 1.163 20.169 19.000 0.010 0.000 1.341 250 A HN 0.504 nan 8.150 nan 0.000 0.428 251 E N 1.050 121.343 120.200 0.154 0.000 2.070 251 E HA 0.394 4.745 4.350 0.002 0.000 0.261 251 E C -1.070 175.749 176.600 0.365 0.000 0.926 251 E CA -0.235 56.330 56.400 0.274 0.000 0.760 251 E CB 1.191 31.143 29.700 0.421 0.000 1.133 251 E HN 0.467 nan 8.360 nan 0.000 0.420 252 T N 3.256 117.947 114.554 0.227 0.000 2.837 252 T HA 0.415 4.767 4.350 0.002 0.000 0.285 252 T C 0.046 174.863 174.700 0.195 0.000 0.984 252 T CA -0.537 61.699 62.100 0.226 0.000 1.049 252 T CB 0.863 69.795 68.868 0.106 0.000 0.947 252 T HN 0.258 nan 8.240 nan 0.000 0.472 253 R N 1.921 122.562 120.500 0.235 0.000 2.744 253 R HA 0.585 4.927 4.340 0.002 0.000 0.279 253 R C -0.904 175.495 176.300 0.166 0.000 0.977 253 R CA -0.982 55.179 56.100 0.102 0.000 0.906 253 R CB 1.837 31.991 30.300 -0.244 0.000 1.197 253 R HN 0.444 nan 8.270 nan 0.000 0.463 254 I N 3.056 123.627 120.570 0.003 0.000 2.355 254 I HA 0.272 4.444 4.170 0.002 0.000 0.288 254 I C -0.750 175.249 176.117 -0.196 0.000 0.999 254 I CA -0.618 60.590 61.300 -0.153 0.000 1.163 254 I CB 0.787 38.507 38.000 -0.466 0.000 1.316 254 I HN 0.477 nan 8.210 nan 0.000 0.454 255 Y N 5.589 125.767 120.300 -0.204 0.000 2.334 255 Y HA 0.378 4.929 4.550 0.002 0.000 0.328 255 Y C -0.440 175.109 175.900 -0.584 0.000 1.130 255 Y CA -0.271 57.642 58.100 -0.312 0.000 1.163 255 Y CB 1.394 39.629 38.460 -0.376 0.000 1.207 255 Y HN 0.311 nan 8.280 nan 0.000 0.471 256 Y N 3.458 123.631 120.300 -0.211 0.000 2.402 256 Y HA 0.421 4.972 4.550 0.002 0.000 0.332 256 Y C -1.015 174.768 175.900 -0.195 0.000 0.960 256 Y CA -0.932 57.100 58.100 -0.114 0.000 1.228 256 Y CB 0.424 38.839 38.460 -0.074 0.000 1.120 256 Y HN 0.379 nan 8.280 nan 0.000 0.491 257 F N 2.221 122.285 119.950 0.190 0.000 2.432 257 F HA 0.622 5.151 4.527 0.002 0.000 0.329 257 F C 0.014 175.828 175.800 0.022 0.000 1.076 257 F CA -1.119 56.948 58.000 0.112 0.000 1.018 257 F CB 1.742 40.795 39.000 0.089 0.000 1.201 257 F HN 0.177 nan 8.300 nan 0.000 0.489 258 K N 1.297 121.791 120.400 0.157 0.000 2.615 258 K HA 0.266 4.587 4.320 0.002 0.000 0.249 258 K C -0.845 175.673 176.600 -0.137 0.000 0.977 258 K CA -0.411 55.857 56.287 -0.032 0.000 0.833 258 K CB 0.899 33.373 32.500 -0.044 0.000 1.208 258 K HN 0.739 nan 8.250 nan 0.000 0.443 259 E N 2.620 122.578 120.200 -0.403 0.000 2.360 259 E HA -0.287 4.064 4.350 0.002 0.000 0.238 259 E C 0.551 176.698 176.600 -0.755 0.000 1.186 259 E CA 0.799 56.613 56.400 -0.978 0.000 0.719 259 E CB -1.433 28.050 29.700 -0.362 0.000 1.236 259 E HN 1.151 nan 8.360 nan 0.000 0.386 260 G N -0.686 107.830 108.800 -0.473 0.000 2.212 260 G HA2 -0.368 3.593 3.960 0.002 0.000 0.266 260 G HA3 -0.368 3.593 3.960 0.002 0.000 0.266 260 G C 0.250 175.216 174.900 0.109 0.000 0.978 260 G CA 0.898 45.933 45.100 -0.110 0.000 0.632 260 G HN 0.183 nan 8.290 nan 0.000 0.537 261 K N 0.308 120.777 120.400 0.116 0.000 2.098 261 K HA 0.630 4.952 4.320 0.002 0.000 0.258 261 K C 0.378 177.134 176.600 0.261 0.000 0.973 261 K CA -0.935 55.456 56.287 0.174 0.000 0.898 261 K CB 1.691 34.239 32.500 0.080 0.000 1.057 261 K HN 0.251 nan 8.250 nan 0.000 0.447 262 I N 3.175 123.868 120.570 0.205 0.000 2.396 262 I HA -0.010 4.162 4.170 0.002 0.000 0.289 262 I C 1.486 177.631 176.117 0.047 0.000 1.056 262 I CA -0.057 61.289 61.300 0.076 0.000 1.365 262 I CB 0.406 38.493 38.000 0.145 0.000 1.407 262 I HN 0.372 nan 8.210 nan 0.000 0.509 263 L N 5.812 127.044 121.223 0.015 0.000 2.249 263 L HA 0.197 4.538 4.340 0.002 0.000 0.207 263 L C 0.794 177.644 176.870 -0.034 0.000 1.090 263 L CA 0.646 55.487 54.840 0.003 0.000 0.802 263 L CB -0.061 42.002 42.059 0.008 0.000 0.947 263 L HN 0.615 nan 8.230 nan 0.000 0.453 264 K N -0.295 120.093 120.400 -0.020 0.000 2.736 264 K HA 0.176 4.497 4.320 0.002 0.000 0.290 264 K C -2.314 174.273 176.600 -0.023 0.000 1.033 264 K CA -0.794 55.444 56.287 -0.083 0.000 0.852 264 K CB 1.354 33.766 32.500 -0.147 0.000 1.494 264 K HN 0.080 nan 8.250 nan 0.000 0.378 265 W N 1.850 122.958 121.300 -0.320 0.000 3.127 265 W HA 0.610 5.271 4.660 0.002 0.000 0.330 265 W C -1.529 174.809 176.519 -0.302 0.000 1.187 265 W CA -0.639 56.373 57.345 -0.555 0.000 1.198 265 W CB 1.188 29.767 29.460 -1.468 0.000 1.408 265 W HN 0.586 nan 8.180 nan 0.000 0.529 266 E N 3.234 123.544 120.200 0.183 0.000 2.256 266 E HA 0.398 4.749 4.350 0.002 0.000 0.267 266 E C -2.416 174.392 176.600 0.346 0.000 0.892 266 E CA -2.096 54.393 56.400 0.148 0.000 0.775 266 E CB 3.181 33.038 29.700 0.262 0.000 1.207 266 E HN 0.040 nan 8.360 nan 0.000 0.420 267 P HA 0.017 nan 4.420 nan 0.000 0.271 267 P C -0.316 177.152 177.300 0.280 0.000 1.218 267 P CA -0.537 62.728 63.100 0.275 0.000 0.780 267 P CB 0.724 32.555 31.700 0.219 0.000 0.901 268 L N 2.425 123.796 121.223 0.247 0.000 2.559 268 L HA 0.276 4.617 4.340 0.002 0.000 0.282 268 L C -0.104 176.932 176.870 0.277 0.000 1.232 268 L CA 0.734 55.779 54.840 0.341 0.000 0.885 268 L CB -0.506 41.669 42.059 0.193 0.000 1.131 268 L HN 0.574 nan 8.230 nan 0.000 0.498 269 A N 3.302 126.268 122.820 0.244 0.000 2.387 269 A HA 0.966 5.288 4.320 0.002 0.000 0.298 269 A C 0.274 177.841 177.584 -0.028 0.000 1.165 269 A CA -0.045 51.972 52.037 -0.034 0.000 0.814 269 A CB 0.843 19.672 19.000 -0.285 0.000 1.357 269 A HN 1.875 nan 8.150 nan 0.000 0.443 270 G N -0.935 107.845 108.800 -0.033 0.000 2.548 270 G HA2 0.112 4.073 3.960 0.002 0.000 0.208 270 G HA3 0.112 4.073 3.960 0.002 0.000 0.208 270 G C 0.524 175.447 174.900 0.037 0.000 1.308 270 G CA 0.746 45.841 45.100 -0.008 0.000 0.924 270 G HN 2.068 nan 8.290 nan 0.000 0.540 271 T N -1.191 113.395 114.554 0.053 0.000 3.086 271 T HA 0.637 4.988 4.350 0.002 0.000 0.250 271 T C 1.206 176.000 174.700 0.157 0.000 1.074 271 T CA 1.503 63.669 62.100 0.110 0.000 0.988 271 T CB 0.261 69.209 68.868 0.134 0.000 0.988 271 T HN 2.137 nan 8.240 nan 0.000 0.530 272 A N 1.912 124.747 122.820 0.025 0.000 2.488 272 A HA 0.348 4.669 4.320 0.002 0.000 0.249 272 A C 1.327 178.990 177.584 0.132 0.000 1.083 272 A CA -0.442 51.529 52.037 -0.109 0.000 0.768 272 A CB 0.378 19.242 19.000 -0.227 0.000 1.017 272 A HN 0.322 nan 8.150 nan 0.000 0.496 273 K N 0.723 121.303 120.400 0.301 0.000 2.314 273 K HA 0.042 4.364 4.320 0.002 0.000 0.198 273 K C 0.268 177.149 176.600 0.467 0.000 1.045 273 K CA 0.700 57.202 56.287 0.358 0.000 0.988 273 K CB 0.220 32.901 32.500 0.301 0.000 0.783 273 K HN 0.838 nan 8.250 nan 0.000 0.484 274 H N -0.334 118.904 119.070 0.279 0.000 3.038 274 H HA 0.288 4.845 4.556 0.002 0.000 0.362 274 H C -1.607 173.811 175.328 0.149 0.000 1.167 274 H CA -0.589 55.619 56.048 0.267 0.000 1.197 274 H CB 1.581 31.579 29.762 0.394 0.000 1.840 274 H HN -0.178 nan 8.280 nan 0.000 0.540 275 I N 3.688 124.147 120.570 -0.185 0.000 2.533 275 I HA 0.307 4.479 4.170 0.002 0.000 0.290 275 I C -0.469 175.602 176.117 -0.076 0.000 1.056 275 I CA -0.531 60.730 61.300 -0.065 0.000 1.057 275 I CB 1.924 39.895 38.000 -0.049 0.000 1.240 275 I HN 0.575 nan 8.210 nan 0.000 0.423 276 E N 4.301 124.518 120.200 0.028 0.000 2.366 276 E HA 0.270 4.622 4.350 0.002 0.000 0.278 276 E C -0.910 175.696 176.600 0.009 0.000 0.923 276 E CA -0.703 55.725 56.400 0.046 0.000 0.761 276 E CB 2.046 31.827 29.700 0.135 0.000 1.231 276 E HN 0.496 nan 8.360 nan 0.000 0.443 277 E N 0.205 120.403 120.200 -0.004 0.000 2.202 277 E HA -0.212 4.139 4.350 0.002 0.000 0.169 277 E C -0.598 175.964 176.600 -0.064 0.000 1.536 277 E CA 0.278 56.652 56.400 -0.043 0.000 0.664 277 E CB -1.510 28.143 29.700 -0.079 0.000 1.064 277 E HN 0.340 nan 8.360 nan 0.000 0.327 278 c N 1.681 120.241 118.600 -0.068 0.000 2.637 278 c HA 0.219 4.791 4.570 0.002 0.000 0.418 278 c C 1.127 175.182 174.090 -0.059 0.000 1.319 278 c CA -0.291 55.999 56.329 -0.064 0.000 1.949 278 c CB 0.661 43.124 42.510 -0.078 0.000 2.639 278 c HN 0.455 nan 8.230 nan 0.000 0.594 279 S N 1.835 117.522 115.700 -0.022 0.000 2.474 279 S HA 0.515 4.987 4.470 0.002 0.000 0.321 279 S C -0.339 174.277 174.600 0.026 0.000 1.080 279 S CA -0.456 57.756 58.200 0.021 0.000 1.106 279 S CB 0.416 63.669 63.200 0.088 0.000 0.984 279 S HN 0.861 nan 8.310 nan 0.000 0.464 280 c N 3.081 121.692 118.600 0.018 0.000 2.719 280 c HA 0.948 5.519 4.570 0.002 0.000 0.327 280 c C -0.707 173.444 174.090 0.101 0.000 1.238 280 c CA -1.048 55.276 56.329 -0.009 0.000 1.727 280 c CB 0.418 42.886 42.510 -0.069 0.000 2.256 280 c HN 0.961 nan 8.230 nan 0.000 0.489 281 Y N -1.234 119.053 120.300 -0.022 0.000 2.656 281 Y HA 0.807 5.358 4.550 0.002 0.000 0.334 281 Y C -0.453 175.464 175.900 0.029 0.000 1.179 281 Y CA -0.772 57.337 58.100 0.016 0.000 1.050 281 Y CB 1.013 39.511 38.460 0.065 0.000 1.308 281 Y HN 0.959 nan 8.280 nan 0.000 0.456 282 G N 0.714 109.607 108.800 0.154 0.000 2.620 282 G HA2 0.672 4.633 3.960 0.002 0.000 0.301 282 G HA3 0.672 4.633 3.960 0.002 0.000 0.301 282 G C -2.021 173.034 174.900 0.257 0.000 1.347 282 G CA -1.065 44.076 45.100 0.070 0.000 0.971 282 G HN 0.978 nan 8.290 nan 0.000 0.488 283 E N -0.443 119.908 120.200 0.252 0.000 2.378 283 E HA 0.547 4.899 4.350 0.002 0.000 0.283 283 E C -0.178 176.532 176.600 0.183 0.000 0.979 283 E CA -1.165 55.446 56.400 0.351 0.000 0.795 283 E CB 1.019 30.962 29.700 0.406 0.000 1.221 283 E HN 0.559 nan 8.360 nan 0.000 0.428 284 R N 1.880 122.468 120.500 0.148 0.000 3.158 284 R HA -0.129 4.213 4.340 0.002 0.000 0.244 284 R C 0.153 176.463 176.300 0.018 0.000 0.900 284 R CA 0.683 56.824 56.100 0.068 0.000 0.618 284 R CB -2.199 28.129 30.300 0.047 0.000 1.061 284 R HN 1.521 nan 8.270 nan 0.000 0.471 285 A N -0.554 122.257 122.820 -0.015 0.000 2.826 285 A HA -0.287 4.035 4.320 0.002 0.000 0.274 285 A C 0.317 177.768 177.584 -0.222 0.000 1.443 285 A CA 2.004 53.886 52.037 -0.260 0.000 0.833 285 A CB -0.922 17.926 19.000 -0.254 0.000 1.023 285 A HN 0.725 nan 8.150 nan 0.000 0.600 286 E N -0.975 119.165 120.200 -0.099 0.000 2.340 286 E HA 0.745 5.096 4.350 0.002 0.000 0.273 286 E C -0.877 175.673 176.600 -0.083 0.000 0.891 286 E CA -0.921 55.432 56.400 -0.079 0.000 0.757 286 E CB 1.341 31.015 29.700 -0.043 0.000 1.231 286 E HN 0.481 nan 8.360 nan 0.000 0.439 287 I N 2.722 123.233 120.570 -0.098 0.000 2.406 287 I HA 0.311 4.483 4.170 0.002 0.000 0.290 287 I C -0.680 175.301 176.117 -0.227 0.000 0.999 287 I CA -0.589 60.617 61.300 -0.157 0.000 1.124 287 I CB 2.175 40.124 38.000 -0.083 0.000 1.289 287 I HN 0.439 nan 8.210 nan 0.000 0.441 288 T N 4.666 118.946 114.554 -0.456 0.000 2.792 288 T HA 0.427 4.778 4.350 0.002 0.000 0.280 288 T C -0.688 173.782 174.700 -0.384 0.000 0.990 288 T CA -0.391 61.446 62.100 -0.439 0.000 0.960 288 T CB 1.000 69.514 68.868 -0.590 0.000 0.939 288 T HN 0.502 nan 8.240 nan 0.000 0.439 289 c N 2.906 121.395 118.600 -0.185 0.000 2.408 289 c HA 0.691 5.262 4.570 0.002 0.000 0.321 289 c C 0.571 174.623 174.090 -0.064 0.000 1.245 289 c CA -0.797 55.466 56.329 -0.109 0.000 1.523 289 c CB 1.028 43.481 42.510 -0.095 0.000 2.178 289 c HN 0.874 nan 8.230 nan 0.000 0.488 290 T N 2.589 117.127 114.554 -0.026 0.000 2.756 290 T HA 0.490 4.841 4.350 0.002 0.000 0.290 290 T C 0.161 174.845 174.700 -0.027 0.000 0.985 290 T CA -0.206 61.880 62.100 -0.024 0.000 0.955 290 T CB 0.374 69.234 68.868 -0.012 0.000 0.930 290 T HN 0.835 nan 8.240 nan 0.000 0.451 291 c N 2.159 120.735 118.600 -0.041 0.000 2.880 291 c HA 0.776 5.347 4.570 0.002 0.000 0.387 291 c C 0.305 174.388 174.090 -0.012 0.000 2.619 291 c CA -1.143 55.166 56.329 -0.032 0.000 1.790 291 c CB 0.697 43.185 42.510 -0.037 0.000 2.560 291 c HN 0.875 nan 8.230 nan 0.000 0.452 292 R N 1.123 121.634 120.500 0.017 0.000 2.483 292 R HA 0.304 4.645 4.340 0.002 0.000 0.303 292 R C -1.864 174.532 176.300 0.160 0.000 0.987 292 R CA -0.070 56.068 56.100 0.063 0.000 0.881 292 R CB 1.031 31.348 30.300 0.027 0.000 1.177 292 R HN 0.835 nan 8.270 nan 0.000 0.451 293 D N 3.619 124.139 120.400 0.200 0.000 2.441 293 D HA 0.018 4.660 4.640 0.002 0.000 0.221 293 D C 0.080 176.523 176.300 0.238 0.000 1.156 293 D CA 0.049 54.236 54.000 0.311 0.000 0.896 293 D CB 0.717 41.727 40.800 0.350 0.000 1.028 293 D HN 0.680 nan 8.370 nan 0.000 0.509 294 N N 3.278 122.124 118.700 0.243 0.000 2.457 294 N HA -0.114 4.628 4.740 0.002 0.000 0.180 294 N C 1.117 176.651 175.510 0.040 0.000 1.050 294 N CA 0.184 53.294 53.050 0.100 0.000 0.906 294 N CB 0.127 38.677 38.487 0.104 0.000 0.968 294 N HN 0.507 nan 8.380 nan 0.000 0.445 295 W N 1.802 122.926 121.300 -0.294 0.000 2.474 295 W HA -0.039 4.622 4.660 0.002 0.000 0.319 295 W C 1.813 178.286 176.519 -0.077 0.000 1.165 295 W CA 1.778 58.980 57.345 -0.238 0.000 1.356 295 W CB -0.341 28.929 29.460 -0.317 0.000 1.172 295 W HN 0.142 nan 8.180 nan 0.000 0.478 296 Q N -1.246 118.484 119.800 -0.117 0.000 2.143 296 Q HA 0.298 4.640 4.340 0.002 0.000 0.242 296 Q C 0.842 176.767 176.000 -0.124 0.000 0.790 296 Q CA 0.349 56.008 55.803 -0.240 0.000 0.954 296 Q CB 0.469 28.853 28.738 -0.591 0.000 1.155 296 Q HN 0.130 nan 8.270 nan 0.000 0.474 297 G N 0.503 109.292 108.800 -0.018 0.000 2.372 297 G HA2 0.367 4.329 3.960 0.002 0.000 0.283 297 G HA3 0.367 4.329 3.960 0.002 0.000 0.283 297 G C -0.024 174.930 174.900 0.089 0.000 1.177 297 G CA -0.323 44.795 45.100 0.030 0.000 0.842 297 G HN 0.064 nan 8.290 nan 0.000 0.503 298 S N 0.735 116.491 115.700 0.093 0.000 2.512 298 S HA 0.054 4.526 4.470 0.002 0.000 0.216 298 S C 0.917 175.559 174.600 0.070 0.000 1.006 298 S CA -0.414 57.842 58.200 0.092 0.000 0.915 298 S CB -0.025 63.245 63.200 0.117 0.000 0.824 298 S HN 0.831 nan 8.310 nan 0.000 0.497 299 N N 1.777 120.535 118.700 0.097 0.000 2.495 299 N HA 0.273 5.015 4.740 0.002 0.000 0.280 299 N C -0.648 174.992 175.510 0.217 0.000 1.168 299 N CA -0.506 52.602 53.050 0.096 0.000 0.978 299 N CB 0.605 39.138 38.487 0.077 0.000 1.191 299 N HN 0.013 nan 8.380 nan 0.000 0.497 300 R N 0.170 120.768 120.500 0.164 0.000 2.368 300 R HA 0.426 4.767 4.340 0.002 0.000 0.302 300 R C -2.177 174.166 176.300 0.073 0.000 1.002 300 R CA -1.646 54.529 56.100 0.124 0.000 0.929 300 R CB 1.233 31.546 30.300 0.021 0.000 1.073 300 R HN 0.531 nan 8.270 nan 0.000 0.464 301 P HA 0.090 nan 4.420 nan 0.000 0.275 301 P C -0.696 176.493 177.300 -0.185 0.000 1.228 301 P CA -0.174 62.677 63.100 -0.414 0.000 0.786 301 P CB 1.060 32.435 31.700 -0.542 0.000 0.927 302 V N 4.012 123.825 119.914 -0.168 0.000 2.735 302 V HA 0.446 4.568 4.120 0.002 0.000 0.310 302 V C 0.294 176.347 176.094 -0.069 0.000 1.061 302 V CA -0.658 61.591 62.300 -0.085 0.000 0.913 302 V CB 2.067 33.864 31.823 -0.043 0.000 1.005 302 V HN 0.395 nan 8.190 nan 0.000 0.428 303 I N 3.828 124.370 120.570 -0.047 0.000 2.410 303 I HA 0.530 4.702 4.170 0.002 0.000 0.286 303 I C -0.319 175.789 176.117 -0.014 0.000 1.009 303 I CA -0.656 60.641 61.300 -0.004 0.000 1.111 303 I CB 1.938 39.931 38.000 -0.011 0.000 1.262 303 I HN 0.483 nan 8.210 nan 0.000 0.443 304 R N 6.084 126.594 120.500 0.017 0.000 2.294 304 R HA 0.662 5.003 4.340 0.002 0.000 0.319 304 R C -0.947 175.384 176.300 0.051 0.000 0.984 304 R CA -0.204 55.894 56.100 -0.003 0.000 0.861 304 R CB 1.095 31.392 30.300 -0.005 0.000 1.104 304 R HN 0.509 nan 8.270 nan 0.000 0.451 305 I N 1.386 121.972 120.570 0.028 0.000 2.530 305 I HA 0.265 4.437 4.170 0.002 0.000 0.297 305 I C -0.532 175.620 176.117 0.059 0.000 1.011 305 I CA -0.831 60.523 61.300 0.090 0.000 1.107 305 I CB 2.065 40.105 38.000 0.067 0.000 1.285 305 I HN 0.429 nan 8.210 nan 0.000 0.436 306 D N 7.997 128.450 120.400 0.089 0.000 2.454 306 D HA 0.256 4.898 4.640 0.002 0.000 0.225 306 D C -1.806 174.523 176.300 0.048 0.000 1.081 306 D CA -2.313 51.702 54.000 0.025 0.000 0.864 306 D CB 1.749 42.549 40.800 0.001 0.000 1.040 306 D HN 0.213 nan 8.370 nan 0.000 0.517 307 P HA -0.052 nan 4.420 nan 0.000 0.241 307 P C 1.107 178.438 177.300 0.052 0.000 1.191 307 P CA 0.178 63.341 63.100 0.106 0.000 0.771 307 P CB 0.823 32.588 31.700 0.108 0.000 0.929 308 V N 0.626 120.538 119.914 -0.003 0.000 2.492 308 V HA 0.045 4.166 4.120 0.002 0.000 0.241 308 V C 2.718 178.780 176.094 -0.054 0.000 1.041 308 V CA 1.825 64.130 62.300 0.008 0.000 1.057 308 V CB -1.413 30.422 31.823 0.020 0.000 0.711 308 V HN 0.054 nan 8.190 nan 0.000 0.468 309 A N -1.093 121.683 122.820 -0.073 0.000 2.123 309 A HA 0.122 4.443 4.320 0.002 0.000 0.214 309 A C 1.365 178.832 177.584 -0.196 0.000 1.152 309 A CA 0.503 52.478 52.037 -0.104 0.000 0.728 309 A CB -0.523 18.433 19.000 -0.073 0.000 0.814 309 A HN 0.514 nan 8.150 nan 0.000 0.464 310 M N 0.453 119.896 119.600 -0.262 0.000 2.298 310 M HA -0.162 4.320 4.480 0.002 0.000 0.196 310 M C -0.031 176.016 176.300 -0.421 0.000 0.531 310 M CA 0.869 55.764 55.300 -0.674 0.000 0.459 310 M CB -2.296 29.708 32.600 -0.994 0.000 1.279 310 M HN 0.631 nan 8.290 nan 0.000 0.915 311 T N -2.710 111.811 114.554 -0.056 0.000 2.887 311 T HA 0.946 5.298 4.350 0.002 0.000 0.292 311 T C -0.535 174.314 174.700 0.248 0.000 1.087 311 T CA -0.732 61.422 62.100 0.091 0.000 1.009 311 T CB 2.785 71.644 68.868 -0.014 0.000 1.203 311 T HN 0.526 nan 8.240 nan 0.000 0.518 312 H N -1.344 117.762 119.070 0.061 0.000 2.948 312 H HA 0.762 5.320 4.556 0.002 0.000 0.315 312 H C -1.770 173.571 175.328 0.022 0.000 1.360 312 H CA -0.675 55.403 56.048 0.049 0.000 1.125 312 H CB 1.529 31.335 29.762 0.073 0.000 1.844 312 H HN 0.886 nan 8.280 nan 0.000 0.529 313 T N 0.153 114.678 114.554 -0.047 0.000 2.843 313 T HA 0.568 4.919 4.350 0.002 0.000 0.302 313 T C -1.355 173.357 174.700 0.019 0.000 1.232 313 T CA -0.023 62.009 62.100 -0.113 0.000 1.009 313 T CB 1.271 70.094 68.868 -0.074 0.000 1.254 313 T HN 1.043 nan 8.240 nan 0.000 0.504 314 S N 1.671 117.370 115.700 -0.001 0.000 2.588 314 S HA 0.863 5.334 4.470 0.002 0.000 0.275 314 S C -1.016 173.570 174.600 -0.023 0.000 1.130 314 S CA -0.536 57.663 58.200 -0.002 0.000 0.855 314 S CB 2.237 65.443 63.200 0.011 0.000 1.116 314 S HN 1.116 nan 8.310 nan 0.000 0.472 315 Q N 0.375 120.136 119.800 -0.065 0.000 2.813 315 Q HA 0.572 4.914 4.340 0.002 0.000 0.338 315 Q C -1.932 173.990 176.000 -0.129 0.000 0.785 315 Q CA -1.037 54.755 55.803 -0.017 0.000 0.834 315 Q CB 0.509 29.276 28.738 0.048 0.000 1.329 315 Q HN 0.679 nan 8.270 nan 0.000 0.511 316 Y N -0.030 120.284 120.300 0.023 0.000 2.528 316 Y HA 0.548 5.099 4.550 0.002 0.000 0.335 316 Y C 0.054 175.960 175.900 0.010 0.000 1.093 316 Y CA -1.059 57.053 58.100 0.020 0.000 1.134 316 Y CB 1.621 40.095 38.460 0.023 0.000 1.253 316 Y HN 0.450 nan 8.280 nan 0.000 0.478 317 I N 1.874 122.541 120.570 0.162 0.000 2.598 317 I HA -0.126 4.045 4.170 0.002 0.000 0.284 317 I C 0.493 176.657 176.117 0.078 0.000 1.140 317 I CA 0.109 61.457 61.300 0.080 0.000 1.420 317 I CB 0.520 38.542 38.000 0.037 0.000 1.387 317 I HN 0.849 nan 8.210 nan 0.000 0.553 318 c N 3.433 122.062 118.600 0.048 0.000 2.440 318 c HA -0.102 4.469 4.570 0.002 0.000 0.278 318 c C 1.882 175.964 174.090 -0.013 0.000 1.295 318 c CA 0.225 56.570 56.329 0.026 0.000 1.738 318 c CB -0.748 41.774 42.510 0.020 0.000 1.987 318 c HN 0.883 nan 8.230 nan 0.000 0.492 319 S N 1.898 117.582 115.700 -0.027 0.000 2.571 319 S HA -0.032 4.439 4.470 0.002 0.000 0.298 319 S C -0.789 173.749 174.600 -0.104 0.000 1.280 319 S CA -0.489 57.675 58.200 -0.060 0.000 1.052 319 S CB 0.642 63.804 63.200 -0.064 0.000 0.799 319 S HN 0.392 nan 8.310 nan 0.000 0.501 320 P HA -0.003 nan 4.420 nan 0.000 0.230 320 P C 0.103 177.282 177.300 -0.202 0.000 1.158 320 P CA 0.407 63.388 63.100 -0.199 0.000 0.769 320 P CB -0.127 31.480 31.700 -0.154 0.000 0.807 321 V N 2.711 122.537 119.914 -0.147 0.000 2.341 321 V HA 0.017 4.139 4.120 0.002 0.000 0.248 321 V C 1.007 177.017 176.094 -0.141 0.000 1.107 321 V CA -0.055 62.163 62.300 -0.136 0.000 1.069 321 V CB -0.895 30.858 31.823 -0.117 0.000 1.177 321 V HN -0.003 nan 8.190 nan 0.000 0.492 322 L N 4.876 126.003 121.223 -0.159 0.000 2.410 322 L HA 0.232 4.574 4.340 0.002 0.000 0.273 322 L C 1.419 178.226 176.870 -0.104 0.000 1.152 322 L CA 0.202 54.961 54.840 -0.135 0.000 0.855 322 L CB 0.894 42.862 42.059 -0.152 0.000 1.129 322 L HN 0.744 nan 8.230 nan 0.000 0.463 323 T N -3.590 110.913 114.554 -0.085 0.000 3.040 323 T HA 0.117 4.469 4.350 0.002 0.000 0.266 323 T C 0.377 175.044 174.700 -0.056 0.000 1.005 323 T CA -0.499 61.541 62.100 -0.099 0.000 0.906 323 T CB 0.189 68.971 68.868 -0.144 0.000 1.082 323 T HN 0.426 nan 8.240 nan 0.000 0.531 324 D N 2.035 122.427 120.400 -0.015 0.000 2.433 324 D HA 0.346 4.987 4.640 0.002 0.000 0.255 324 D C -0.422 175.894 176.300 0.028 0.000 1.226 324 D CA -0.298 53.714 54.000 0.019 0.000 1.015 324 D CB 0.894 41.723 40.800 0.048 0.000 1.091 324 D HN 0.321 nan 8.370 nan 0.000 0.527 325 N N 0.187 118.920 118.700 0.055 0.000 2.452 325 N HA 0.196 4.937 4.740 0.002 0.000 0.277 325 N C -3.036 172.524 175.510 0.084 0.000 1.078 325 N CA -1.168 51.923 53.050 0.068 0.000 0.947 325 N CB 2.569 41.109 38.487 0.088 0.000 1.655 325 N HN 0.082 nan 8.380 nan 0.000 0.490 326 P HA 0.183 nan 4.420 nan 0.000 0.270 326 P C -0.907 176.424 177.300 0.052 0.000 1.223 326 P CA 0.159 63.296 63.100 0.062 0.000 0.785 326 P CB 1.031 32.767 31.700 0.059 0.000 0.923 327 R N 0.034 120.560 120.500 0.043 0.000 2.716 327 R HA 0.703 5.044 4.340 0.002 0.000 0.271 327 R C -3.092 173.233 176.300 0.042 0.000 1.028 327 R CA -2.115 54.010 56.100 0.043 0.000 0.883 327 R CB 0.056 30.371 30.300 0.025 0.000 1.250 327 R HN 0.122 nan 8.270 nan 0.000 0.465 328 P HA 0.143 nan 4.420 nan 0.000 0.286 328 P C -0.803 176.514 177.300 0.029 0.000 1.293 328 P CA -0.695 62.445 63.100 0.068 0.000 0.770 328 P CB 0.434 32.226 31.700 0.152 0.000 1.206 329 N N 0.612 119.326 118.700 0.023 0.000 2.467 329 N HA 0.070 4.811 4.740 0.002 0.000 0.262 329 N C -0.455 175.028 175.510 -0.047 0.000 1.234 329 N CA -0.025 53.018 53.050 -0.011 0.000 0.952 329 N CB 0.044 38.527 38.487 -0.005 0.000 1.158 329 N HN 0.365 nan 8.380 nan 0.000 0.463 330 D N 1.906 122.258 120.400 -0.080 0.000 2.458 330 D HA 0.099 4.741 4.640 0.002 0.000 0.243 330 D C -1.429 174.800 176.300 -0.117 0.000 1.146 330 D CA -0.322 53.596 54.000 -0.136 0.000 0.877 330 D CB 0.476 41.205 40.800 -0.118 0.000 1.176 330 D HN 0.339 nan 8.370 nan 0.000 0.461 331 P HA 0.191 nan 4.420 nan 0.000 0.302 331 P C 0.263 177.511 177.300 -0.088 0.000 1.307 331 P CA -0.373 62.671 63.100 -0.093 0.000 0.754 331 P CB 0.761 32.416 31.700 -0.075 0.000 1.298 332 T N -1.974 112.552 114.554 -0.046 0.000 3.037 332 T HA 0.211 4.562 4.350 0.002 0.000 0.251 332 T C 0.755 175.429 174.700 -0.042 0.000 1.079 332 T CA 0.211 62.286 62.100 -0.041 0.000 1.067 332 T CB -0.053 68.802 68.868 -0.022 0.000 0.948 332 T HN 0.230 nan 8.240 nan 0.000 0.496 336 K N -0.765 119.660 120.400 0.042 0.000 2.324 336 K HA 0.508 4.829 4.320 0.002 0.000 0.253 336 K C -0.034 176.582 176.600 0.026 0.000 0.932 336 K CA -0.851 55.453 56.287 0.028 0.000 0.799 336 K CB 2.191 34.695 32.500 0.007 0.000 1.154 336 K HN 0.426 nan 8.250 nan 0.000 0.425 337 c N 1.353 119.977 118.600 0.040 0.000 2.504 337 c HA 0.039 4.610 4.570 0.002 0.000 0.279 337 c C 0.895 175.073 174.090 0.146 0.000 1.358 337 c CA 0.128 56.507 56.329 0.083 0.000 1.747 337 c CB -0.820 41.724 42.510 0.057 0.000 2.037 337 c HN 0.882 nan 8.230 nan 0.000 0.503 338 N N -0.034 118.727 118.700 0.102 0.000 2.299 338 N HA 0.186 4.927 4.740 0.002 0.000 0.246 338 N C -1.141 174.417 175.510 0.080 0.000 1.254 338 N CA 0.082 53.228 53.050 0.161 0.000 0.879 338 N CB 0.536 39.082 38.487 0.098 0.000 1.214 338 N HN 0.398 nan 8.380 nan 0.000 0.510 339 D N 0.296 120.600 120.400 -0.160 0.000 2.753 339 D HA 0.214 4.855 4.640 0.002 0.000 0.224 339 D C -2.837 172.974 176.300 -0.815 0.000 1.213 339 D CA -1.424 52.364 54.000 -0.354 0.000 0.833 339 D CB 3.176 43.855 40.800 -0.201 0.000 1.607 339 D HN -0.135 nan 8.370 nan 0.000 0.463 340 P HA -0.008 nan 4.420 nan 0.000 0.268 340 P C -0.798 176.284 177.300 -0.364 0.000 1.205 340 P CA -0.030 62.630 63.100 -0.733 0.000 0.771 340 P CB 0.356 31.801 31.700 -0.424 0.000 0.858 341 Y N 6.331 126.440 120.300 -0.318 0.000 2.404 341 Y HA 0.262 4.813 4.550 0.002 0.000 0.344 341 Y C -1.879 173.928 175.900 -0.155 0.000 0.995 341 Y CA -2.089 55.893 58.100 -0.195 0.000 1.201 341 Y CB 0.615 38.994 38.460 -0.135 0.000 1.151 341 Y HN 0.325 nan 8.280 nan 0.000 0.517 342 P HA 0.400 nan 4.420 nan 0.000 0.276 342 P C 0.018 177.182 177.300 -0.227 0.000 1.252 342 P CA 0.626 63.527 63.100 -0.330 0.000 0.802 342 P CB 2.081 33.569 31.700 -0.353 0.000 1.035 343 G N 0.413 109.145 108.800 -0.113 0.000 4.386 343 G HA2 -0.116 3.845 3.960 0.002 0.000 0.185 343 G HA3 -0.116 3.845 3.960 0.002 0.000 0.185 343 G C -0.198 174.697 174.900 -0.007 0.000 1.725 343 G CA -0.230 44.850 45.100 -0.034 0.000 0.941 343 G HN 0.781 nan 8.290 nan 0.000 0.315 344 N N 1.205 119.911 118.700 0.010 0.000 2.314 344 N HA 0.508 5.250 4.740 0.002 0.000 0.304 344 N C -1.593 173.927 175.510 0.016 0.000 1.073 344 N CA -0.478 52.585 53.050 0.021 0.000 0.822 344 N CB 1.528 40.038 38.487 0.039 0.000 1.280 344 N HN 0.222 nan 8.380 nan 0.000 0.489 345 N N 1.185 119.902 118.700 0.028 0.000 2.328 345 N HA 0.283 5.024 4.740 0.002 0.000 0.299 345 N C -0.870 174.685 175.510 0.075 0.000 1.179 345 N CA -0.362 52.719 53.050 0.051 0.000 0.793 345 N CB 0.866 39.390 38.487 0.062 0.000 1.366 345 N HN 0.698 nan 8.380 nan 0.000 0.493 346 N N 0.168 118.935 118.700 0.112 0.000 2.705 346 N HA -0.248 4.493 4.740 0.002 0.000 0.255 346 N C -1.123 174.426 175.510 0.065 0.000 1.008 346 N CA 0.549 53.651 53.050 0.086 0.000 0.742 346 N CB -0.711 37.819 38.487 0.072 0.000 0.906 346 N HN 0.533 nan 8.380 nan 0.000 0.541 347 N N -1.086 117.658 118.700 0.073 0.000 3.348 347 N HA 0.752 5.493 4.740 0.002 0.000 0.233 347 N C -0.588 174.974 175.510 0.087 0.000 1.440 347 N CA 0.390 53.487 53.050 0.077 0.000 0.887 347 N CB 1.548 40.077 38.487 0.069 0.000 1.410 347 N HN 0.291 nan 8.380 nan 0.000 0.502 348 G N -0.808 108.052 108.800 0.099 0.000 2.336 348 G HA2 0.482 4.443 3.960 0.002 0.000 0.286 348 G HA3 0.482 4.443 3.960 0.002 0.000 0.286 348 G C -2.048 172.922 174.900 0.117 0.000 1.269 348 G CA 0.184 45.342 45.100 0.097 0.000 0.873 348 G HN 0.926 nan 8.290 nan 0.000 0.494 349 V N -0.131 119.828 119.914 0.076 0.000 3.000 349 V HA 0.668 4.789 4.120 0.002 0.000 0.300 349 V C -0.524 175.482 176.094 -0.147 0.000 1.251 349 V CA -0.801 61.533 62.300 0.057 0.000 0.972 349 V CB 1.938 33.867 31.823 0.177 0.000 1.065 349 V HN 1.058 nan 8.190 nan 0.000 0.431 350 K N 3.494 123.546 120.400 -0.581 0.000 2.412 350 K HA 0.613 4.935 4.320 0.002 0.000 0.281 350 K C 0.037 176.515 176.600 -0.204 0.000 1.027 350 K CA 0.818 56.791 56.287 -0.522 0.000 0.989 350 K CB 0.815 32.724 32.500 -0.985 0.000 0.935 350 K HN 1.005 nan 8.250 nan 0.000 0.475 351 G N 2.497 111.259 108.800 -0.063 0.000 2.827 351 G HA2 0.686 4.648 3.960 0.002 0.000 0.296 351 G HA3 0.686 4.648 3.960 0.002 0.000 0.296 351 G C -1.530 173.435 174.900 0.107 0.000 1.362 351 G CA -0.840 44.294 45.100 0.056 0.000 0.809 351 G HN 0.645 nan 8.290 nan 0.000 0.522 352 F N -1.533 118.363 119.950 -0.091 0.000 2.985 352 F HA 0.890 5.418 4.527 0.002 0.000 0.322 352 F C -0.431 175.302 175.800 -0.111 0.000 1.187 352 F CA -0.957 56.973 58.000 -0.117 0.000 0.910 352 F CB 1.493 40.393 39.000 -0.167 0.000 1.411 352 F HN 1.219 nan 8.300 nan 0.000 0.492 353 S N -0.828 114.647 115.700 -0.376 0.000 2.595 353 S HA 0.631 5.103 4.470 0.002 0.000 0.270 353 S C -2.475 172.040 174.600 -0.142 0.000 1.145 353 S CA -0.816 57.178 58.200 -0.343 0.000 0.825 353 S CB 1.285 64.376 63.200 -0.182 0.000 1.107 353 S HN 0.835 nan 8.310 nan 0.000 0.461 354 Y N 0.751 121.126 120.300 0.124 0.000 2.328 354 Y HA 0.592 5.143 4.550 0.002 0.000 0.333 354 Y C -0.514 175.489 175.900 0.172 0.000 0.958 354 Y CA -0.727 57.414 58.100 0.068 0.000 1.167 354 Y CB 1.649 40.136 38.460 0.045 0.000 1.151 354 Y HN 0.613 nan 8.280 nan 0.000 0.470 355 L N 4.331 125.765 121.223 0.353 0.000 2.301 355 L HA 0.405 4.746 4.340 0.002 0.000 0.278 355 L C -0.563 176.463 176.870 0.260 0.000 1.022 355 L CA -0.243 54.751 54.840 0.256 0.000 0.854 355 L CB 0.968 43.140 42.059 0.189 0.000 1.226 355 L HN 0.546 nan 8.230 nan 0.000 0.429 356 D N 2.699 123.225 120.400 0.210 0.000 2.849 356 D HA 0.397 5.039 4.640 0.002 0.000 0.314 356 D C 0.742 177.112 176.300 0.118 0.000 1.210 356 D CA 0.649 54.754 54.000 0.175 0.000 0.756 356 D CB 0.688 41.603 40.800 0.192 0.000 1.222 356 D HN 0.631 nan 8.370 nan 0.000 0.521 357 G N 0.158 109.013 108.800 0.092 0.000 2.596 357 G HA2 -0.376 3.585 3.960 0.002 0.000 0.304 357 G HA3 -0.376 3.585 3.960 0.002 0.000 0.304 357 G C 1.392 176.321 174.900 0.048 0.000 1.189 357 G CA 1.273 46.410 45.100 0.060 0.000 0.986 357 G HN 0.960 nan 8.290 nan 0.000 0.548 358 V N -1.312 118.625 119.914 0.039 0.000 2.809 358 V HA 0.144 4.266 4.120 0.002 0.000 0.256 358 V C 1.692 177.808 176.094 0.037 0.000 1.080 358 V CA 2.575 64.889 62.300 0.022 0.000 1.102 358 V CB -0.493 31.342 31.823 0.020 0.000 0.705 358 V HN 0.688 nan 8.190 nan 0.000 0.475 359 N N 1.366 120.116 118.700 0.083 0.000 2.878 359 N HA 0.094 4.835 4.740 0.002 0.000 0.282 359 N C -0.277 175.376 175.510 0.238 0.000 1.284 359 N CA 0.210 53.351 53.050 0.152 0.000 1.053 359 N CB -0.791 37.768 38.487 0.121 0.000 1.382 359 N HN 0.585 nan 8.380 nan 0.000 0.529 360 T N 0.425 115.073 114.554 0.155 0.000 2.758 360 T HA 0.339 4.691 4.350 0.002 0.000 0.285 360 T C -0.893 173.894 174.700 0.145 0.000 0.981 360 T CA -0.269 61.943 62.100 0.186 0.000 0.965 360 T CB 0.499 69.417 68.868 0.084 0.000 0.927 360 T HN 0.180 nan 8.240 nan 0.000 0.448 361 W N 3.419 124.813 121.300 0.157 0.000 2.739 361 W HA 0.634 5.296 4.660 0.002 0.000 0.331 361 W C -0.908 175.617 176.519 0.010 0.000 1.049 361 W CA -0.843 56.596 57.345 0.157 0.000 1.234 361 W CB 1.106 30.797 29.460 0.384 0.000 1.404 361 W HN 0.369 nan 8.180 nan 0.000 0.477 362 L N 3.087 124.364 121.223 0.091 0.000 2.331 362 L HA 0.921 5.263 4.340 0.002 0.000 0.275 362 L C 0.674 177.364 176.870 -0.299 0.000 1.022 362 L CA -1.066 53.672 54.840 -0.169 0.000 0.812 362 L CB 1.297 43.260 42.059 -0.161 0.000 1.257 362 L HN 0.544 nan 8.230 nan 0.000 0.435 363 G N 1.515 109.952 108.800 -0.606 0.000 2.420 363 G HA2 0.828 4.790 3.960 0.002 0.000 0.331 363 G HA3 0.828 4.790 3.960 0.002 0.000 0.331 363 G C -1.020 173.533 174.900 -0.577 0.000 1.168 363 G CA -0.531 44.195 45.100 -0.623 0.000 0.936 363 G HN 0.758 nan 8.290 nan 0.000 0.479 364 R N -0.870 119.109 120.500 -0.868 0.000 2.690 364 R HA 0.617 4.958 4.340 0.002 0.000 0.269 364 R C -0.253 175.627 176.300 -0.700 0.000 1.037 364 R CA -0.904 54.850 56.100 -0.578 0.000 0.877 364 R CB 0.259 30.374 30.300 -0.308 0.000 1.255 364 R HN 0.636 nan 8.270 nan 0.000 0.467 365 T N -0.952 113.453 114.554 -0.249 0.000 2.898 365 T HA 0.273 4.624 4.350 0.002 0.000 0.301 365 T C 1.264 175.902 174.700 -0.103 0.000 1.049 365 T CA -0.636 61.424 62.100 -0.066 0.000 1.095 365 T CB 0.511 69.433 68.868 0.092 0.000 0.976 365 T HN 0.556 nan 8.240 nan 0.000 0.539 366 I N 0.898 121.437 120.570 -0.052 0.000 2.277 366 I HA -0.037 4.135 4.170 0.002 0.000 0.243 366 I C 1.976 178.077 176.117 -0.026 0.000 1.094 366 I CA 0.587 61.858 61.300 -0.048 0.000 1.393 366 I CB -0.295 37.690 38.000 -0.026 0.000 1.078 366 I HN 0.714 nan 8.210 nan 0.000 0.417 367 S N 1.426 117.126 115.700 -0.001 0.000 2.549 367 S HA 0.097 4.568 4.470 0.002 0.000 0.283 367 S C 1.097 175.708 174.600 0.019 0.000 1.320 367 S CA -0.480 57.727 58.200 0.011 0.000 1.058 367 S CB 0.657 63.876 63.200 0.032 0.000 0.882 367 S HN 0.337 nan 8.310 nan 0.000 0.498 368 I N 2.425 123.004 120.570 0.014 0.000 3.226 368 I HA 0.300 4.471 4.170 0.002 0.000 0.277 368 I C 1.610 177.749 176.117 0.037 0.000 1.243 368 I CA 0.652 61.962 61.300 0.017 0.000 1.459 368 I CB -0.292 37.713 38.000 0.008 0.000 1.093 368 I HN 0.573 nan 8.210 nan 0.000 0.453 369 A N 1.174 124.022 122.820 0.047 0.000 1.901 369 A HA 0.279 4.600 4.320 0.002 0.000 0.210 369 A C 1.410 179.047 177.584 0.088 0.000 1.208 369 A CA 0.924 52.997 52.037 0.060 0.000 0.644 369 A CB -0.385 18.646 19.000 0.053 0.000 0.863 369 A HN 0.575 nan 8.150 nan 0.000 0.454 370 S N -1.385 114.385 115.700 0.118 0.000 2.745 370 S HA 0.609 5.080 4.470 0.002 0.000 0.306 370 S C -0.533 174.190 174.600 0.205 0.000 1.137 370 S CA -0.857 57.449 58.200 0.177 0.000 0.900 370 S CB 0.967 64.326 63.200 0.265 0.000 1.176 370 S HN 0.261 nan 8.310 nan 0.000 0.520 371 R N 1.269 121.929 120.500 0.266 0.000 3.268 371 R HA 0.422 4.763 4.340 0.002 0.000 0.217 371 R C -0.408 176.122 176.300 0.383 0.000 1.568 371 R CA -0.039 56.235 56.100 0.290 0.000 1.322 371 R CB 0.052 30.514 30.300 0.271 0.000 1.280 371 R HN 0.562 nan 8.270 nan 0.000 0.667 372 S N 1.178 117.026 115.700 0.247 0.000 2.619 372 S HA 0.637 5.109 4.470 0.002 0.000 0.280 372 S C -0.160 174.481 174.600 0.068 0.000 1.150 372 S CA 0.148 58.416 58.200 0.112 0.000 0.978 372 S CB 1.408 64.596 63.200 -0.021 0.000 1.041 372 S HN 0.854 nan 8.310 nan 0.000 0.485 373 G N 2.725 111.564 108.800 0.065 0.000 2.814 373 G HA2 -0.028 3.934 3.960 0.002 0.000 0.677 373 G HA3 -0.028 3.934 3.960 0.002 0.000 0.677 373 G C -1.334 173.691 174.900 0.208 0.000 1.429 373 G CA -0.120 45.034 45.100 0.089 0.000 0.868 373 G HN 1.513 nan 8.290 nan 0.000 0.553 374 Y N 0.454 120.793 120.300 0.066 0.000 2.424 374 Y HA 0.525 5.077 4.550 0.002 0.000 0.323 374 Y C -0.393 175.552 175.900 0.075 0.000 1.174 374 Y CA -0.081 58.063 58.100 0.073 0.000 1.060 374 Y CB 1.505 40.034 38.460 0.115 0.000 1.314 374 Y HN 1.104 nan 8.280 nan 0.000 0.439 375 E N 4.963 124.964 120.200 -0.332 0.000 2.408 375 E HA 0.648 4.999 4.350 0.002 0.000 0.275 375 E C -1.724 174.746 176.600 -0.218 0.000 0.935 375 E CA -1.306 55.025 56.400 -0.115 0.000 0.775 375 E CB 2.491 32.150 29.700 -0.069 0.000 1.277 375 E HN 0.335 nan 8.360 nan 0.000 0.455 376 M N 2.285 121.895 119.600 0.016 0.000 2.294 376 M HA 0.470 4.952 4.480 0.002 0.000 0.335 376 M C -1.123 175.375 176.300 0.331 0.000 1.079 376 M CA -0.682 54.681 55.300 0.106 0.000 0.982 376 M CB 1.136 33.781 32.600 0.075 0.000 1.651 376 M HN 0.616 nan 8.290 nan 0.000 0.437 377 L N 2.453 123.807 121.223 0.218 0.000 2.385 377 L HA 0.513 4.855 4.340 0.002 0.000 0.273 377 L C 0.013 176.716 176.870 -0.279 0.000 0.990 377 L CA -0.710 54.124 54.840 -0.009 0.000 0.821 377 L CB 2.395 44.405 42.059 -0.082 0.000 1.279 377 L HN 0.625 nan 8.230 nan 0.000 0.412 378 K N 2.952 122.853 120.400 -0.832 0.000 2.285 378 K HA 0.462 4.783 4.320 0.002 0.000 0.286 378 K C -1.231 175.069 176.600 -0.499 0.000 1.072 378 K CA -0.324 55.267 56.287 -1.160 0.000 0.913 378 K CB 0.930 32.504 32.500 -1.542 0.000 1.067 378 K HN 0.390 nan 8.250 nan 0.000 0.479 379 V N 7.700 127.420 119.914 -0.324 0.000 2.327 379 V HA 0.229 4.351 4.120 0.002 0.000 0.272 379 V C -2.355 173.663 176.094 -0.126 0.000 1.019 379 V CA -2.051 60.140 62.300 -0.182 0.000 0.814 379 V CB 1.172 32.918 31.823 -0.129 0.000 1.040 379 V HN 0.814 nan 8.190 nan 0.000 0.440 380 P HA 0.094 nan 4.420 nan 0.000 0.261 380 P C 0.466 177.745 177.300 -0.033 0.000 1.183 380 P CA 0.544 63.606 63.100 -0.064 0.000 0.761 380 P CB 0.145 31.811 31.700 -0.056 0.000 0.785 381 N N 1.576 120.272 118.700 -0.007 0.000 2.735 381 N HA -0.251 4.491 4.740 0.002 0.000 0.248 381 N C 0.989 176.499 175.510 0.000 0.000 1.083 381 N CA 0.924 53.978 53.050 0.006 0.000 0.703 381 N CB -1.285 37.205 38.487 0.003 0.000 1.005 381 N HN 0.500 nan 8.380 nan 0.000 0.550 382 A N 0.242 123.059 122.820 -0.005 0.000 1.940 382 A HA -0.148 4.174 4.320 0.002 0.000 0.219 382 A C 2.278 179.865 177.584 0.005 0.000 1.176 382 A CA 1.623 53.652 52.037 -0.013 0.000 0.631 382 A CB -0.214 18.773 19.000 -0.022 0.000 0.814 382 A HN 0.333 nan 8.150 nan 0.000 0.446 383 L N 0.288 121.524 121.223 0.023 0.000 2.042 383 L HA -0.140 4.201 4.340 0.002 0.000 0.210 383 L C 2.444 179.332 176.870 0.030 0.000 1.076 383 L CA 3.025 57.885 54.840 0.032 0.000 0.749 383 L CB -0.576 41.510 42.059 0.044 0.000 0.893 383 L HN 0.573 nan 8.230 nan 0.000 0.432 384 T N -5.394 109.174 114.554 0.023 0.000 2.971 384 T HA 0.116 4.467 4.350 0.002 0.000 0.252 384 T C 0.633 175.340 174.700 0.011 0.000 1.022 384 T CA -0.041 62.072 62.100 0.020 0.000 0.980 384 T CB -0.230 68.650 68.868 0.020 0.000 1.044 384 T HN 0.225 nan 8.240 nan 0.000 0.501 385 D N 3.376 123.778 120.400 0.003 0.000 2.380 385 D HA 0.154 4.795 4.640 0.002 0.000 0.230 385 D C 0.275 176.568 176.300 -0.011 0.000 1.154 385 D CA -0.466 53.531 54.000 -0.005 0.000 0.859 385 D CB 1.057 41.850 40.800 -0.011 0.000 1.045 385 D HN 0.318 nan 8.370 nan 0.000 0.495 386 D N 2.644 123.038 120.400 -0.009 0.000 2.358 386 D HA -0.084 4.557 4.640 0.002 0.000 0.241 386 D C 0.344 176.628 176.300 -0.027 0.000 1.094 386 D CA 0.469 54.461 54.000 -0.014 0.000 0.907 386 D CB 0.053 40.851 40.800 -0.003 0.000 0.893 386 D HN 0.358 nan 8.370 nan 0.000 0.528 387 K N -0.191 120.192 120.400 -0.029 0.000 2.533 387 K HA 0.093 4.415 4.320 0.002 0.000 0.202 387 K C -0.107 176.468 176.600 -0.042 0.000 1.096 387 K CA -0.216 56.050 56.287 -0.035 0.000 1.056 387 K CB 1.046 33.530 32.500 -0.026 0.000 0.890 387 K HN 0.106 nan 8.250 nan 0.000 0.552 388 S N 1.603 117.277 115.700 -0.044 0.000 2.549 388 S HA 0.223 4.695 4.470 0.002 0.000 0.286 388 S C 0.025 174.586 174.600 -0.065 0.000 1.314 388 S CA -0.255 57.915 58.200 -0.050 0.000 1.062 388 S CB 0.993 64.165 63.200 -0.047 0.000 0.865 388 S HN -0.037 nan 8.310 nan 0.000 0.498 389 K N 1.755 122.114 120.400 -0.068 0.000 2.433 389 K HA 0.613 4.934 4.320 0.002 0.000 0.252 389 K C -3.103 173.443 176.600 -0.090 0.000 1.015 389 K CA -2.369 53.872 56.287 -0.076 0.000 0.860 389 K CB 0.976 33.438 32.500 -0.064 0.000 1.359 389 K HN 0.309 nan 8.250 nan 0.000 0.452 390 P HA 0.154 nan 4.420 nan 0.000 0.275 390 P C 0.317 177.549 177.300 -0.114 0.000 1.228 390 P CA -0.007 63.017 63.100 -0.127 0.000 0.786 390 P CB 0.551 32.184 31.700 -0.111 0.000 0.927 391 T N -1.824 112.640 114.554 -0.149 0.000 3.003 391 T HA 0.226 4.577 4.350 0.002 0.000 0.261 391 T C 0.317 174.961 174.700 -0.094 0.000 1.003 391 T CA 0.013 62.050 62.100 -0.105 0.000 0.917 391 T CB 0.251 69.059 68.868 -0.100 0.000 1.084 391 T HN 0.473 nan 8.240 nan 0.000 0.522 395 Q N -0.248 119.826 119.800 0.456 0.000 2.281 395 Q HA 0.540 4.882 4.340 0.002 0.000 0.263 395 Q C -1.094 175.090 176.000 0.307 0.000 0.989 395 Q CA -0.529 55.520 55.803 0.411 0.000 0.852 395 Q CB 1.923 30.986 28.738 0.542 0.000 1.337 395 Q HN 0.558 nan 8.270 nan 0.000 0.418 396 T N 5.050 119.759 114.554 0.258 0.000 2.832 396 T HA 0.250 4.601 4.350 0.002 0.000 0.296 396 T C 0.945 175.819 174.700 0.290 0.000 0.968 396 T CA -0.300 61.931 62.100 0.218 0.000 1.107 396 T CB 0.456 69.424 68.868 0.165 0.000 0.916 396 T HN 0.487 nan 8.240 nan 0.000 0.517 397 I N 2.473 123.235 120.570 0.319 0.000 3.039 397 I HA 0.185 4.357 4.170 0.002 0.000 0.270 397 I C 0.527 176.860 176.117 0.360 0.000 1.150 397 I CA 0.683 62.236 61.300 0.423 0.000 1.448 397 I CB -0.134 38.174 38.000 0.513 0.000 1.197 397 I HN 0.294 nan 8.210 nan 0.000 0.450 398 V N 2.941 123.028 119.914 0.288 0.000 2.638 398 V HA 0.391 4.512 4.120 0.002 0.000 0.306 398 V C 0.041 176.206 176.094 0.118 0.000 1.052 398 V CA -0.763 61.654 62.300 0.195 0.000 0.885 398 V CB 2.717 34.675 31.823 0.226 0.000 0.999 398 V HN 0.029 nan 8.190 nan 0.000 0.424 399 L N 2.686 123.935 121.223 0.043 0.000 2.467 399 L HA 0.255 4.596 4.340 0.002 0.000 0.270 399 L C 1.721 178.572 176.870 -0.032 0.000 1.205 399 L CA 0.146 54.988 54.840 0.004 0.000 0.828 399 L CB 0.173 42.215 42.059 -0.029 0.000 1.101 399 L HN 0.775 nan 8.230 nan 0.000 0.479 400 N N -0.043 118.631 118.700 -0.045 0.000 2.585 400 N HA -0.133 4.609 4.740 0.002 0.000 0.188 400 N C 1.110 176.512 175.510 -0.180 0.000 1.102 400 N CA 1.054 54.053 53.050 -0.085 0.000 0.920 400 N CB 0.293 38.744 38.487 -0.061 0.000 0.963 400 N HN 0.823 nan 8.380 nan 0.000 0.447 401 T N -3.292 111.150 114.554 -0.187 0.000 3.065 401 T HA 0.117 4.469 4.350 0.002 0.000 0.252 401 T C 0.243 174.694 174.700 -0.415 0.000 1.099 401 T CA 0.067 62.007 62.100 -0.267 0.000 1.063 401 T CB 0.293 69.060 68.868 -0.168 0.000 0.948 401 T HN -0.015 nan 8.240 nan 0.000 0.506 402 D N 0.476 120.676 120.400 -0.333 0.000 2.228 402 D HA 0.295 4.936 4.640 0.002 0.000 0.247 402 D C -0.737 175.356 176.300 -0.346 0.000 0.995 402 D CA -0.618 53.176 54.000 -0.343 0.000 0.903 402 D CB 1.250 41.986 40.800 -0.107 0.000 1.205 402 D HN 0.361 nan 8.370 nan 0.000 0.459 403 W N 1.086 122.419 121.300 0.054 0.000 2.170 403 W HA 0.206 4.868 4.660 0.002 0.000 0.336 403 W C 1.350 177.925 176.519 0.093 0.000 1.283 403 W CA -0.292 57.092 57.345 0.064 0.000 1.224 403 W CB 0.662 30.147 29.460 0.041 0.000 1.132 403 W HN 0.302 nan 8.180 nan 0.000 0.571 404 S N 1.234 117.169 115.700 0.390 0.000 3.728 404 S HA 0.981 5.452 4.470 0.002 0.000 0.253 404 S C 0.139 174.901 174.600 0.269 0.000 1.032 404 S CA -0.163 58.210 58.200 0.288 0.000 1.323 404 S CB 1.429 64.819 63.200 0.315 0.000 1.223 404 S HN 1.031 nan 8.310 nan 0.000 0.728 405 G N -0.635 108.321 108.800 0.260 0.000 2.513 405 G HA2 0.307 4.268 3.960 0.002 0.000 0.182 405 G HA3 0.307 4.268 3.960 0.002 0.000 0.182 405 G C -1.675 173.451 174.900 0.376 0.000 1.190 405 G CA -0.711 44.555 45.100 0.277 0.000 0.987 405 G HN 0.571 nan 8.290 nan 0.000 0.479 406 Y N 1.572 121.955 120.300 0.138 0.000 2.607 406 Y HA 0.483 5.034 4.550 0.002 0.000 0.348 406 Y C 1.269 177.200 175.900 0.053 0.000 1.261 406 Y CA -0.198 57.988 58.100 0.144 0.000 1.480 406 Y CB 0.849 39.434 38.460 0.208 0.000 1.358 406 Y HN 0.877 nan 8.280 nan 0.000 0.630 407 S N -0.222 115.505 115.700 0.046 0.000 2.537 407 S HA 0.905 5.376 4.470 0.002 0.000 0.270 407 S C -0.558 173.781 174.600 -0.435 0.000 1.142 407 S CA -0.378 57.606 58.200 -0.360 0.000 0.870 407 S CB 2.014 65.097 63.200 -0.193 0.000 1.112 407 S HN 1.044 nan 8.310 nan 0.000 0.466 408 G N 0.617 108.714 108.800 -1.171 0.000 2.649 408 G HA2 0.705 4.667 3.960 0.002 0.000 0.290 408 G HA3 0.705 4.667 3.960 0.002 0.000 0.290 408 G C -0.938 173.595 174.900 -0.612 0.000 1.426 408 G CA -0.362 44.412 45.100 -0.544 0.000 0.794 408 G HN 1.409 nan 8.290 nan 0.000 0.483 409 S N -1.086 114.496 115.700 -0.197 0.000 2.651 409 S HA 0.916 5.387 4.470 0.002 0.000 0.291 409 S C -0.659 174.104 174.600 0.272 0.000 1.141 409 S CA -0.606 57.535 58.200 -0.097 0.000 1.027 409 S CB 1.525 64.658 63.200 -0.113 0.000 1.043 409 S HN 1.855 nan 8.310 nan 0.000 0.530 410 F N -1.500 118.522 119.950 0.119 0.000 2.770 410 F HA 0.752 5.281 4.527 0.002 0.000 0.313 410 F C -1.092 174.761 175.800 0.089 0.000 1.154 410 F CA -1.154 56.917 58.000 0.119 0.000 0.923 410 F CB 0.743 39.818 39.000 0.125 0.000 1.301 410 F HN 0.659 nan 8.300 nan 0.000 0.449 411 M N -0.761 118.849 119.600 0.018 0.000 2.492 411 M HA 0.196 4.677 4.480 0.002 0.000 0.526 411 M C -0.700 175.637 176.300 0.062 0.000 2.145 411 M CA -0.345 54.859 55.300 -0.160 0.000 0.677 411 M CB 0.699 33.200 32.600 -0.165 0.000 3.933 411 M HN 0.807 nan 8.290 nan 0.000 0.554 412 W N 0.837 122.183 121.300 0.076 0.000 4.010 412 W HA -0.214 4.447 4.660 0.002 0.000 0.299 412 W C 0.243 176.812 176.519 0.082 0.000 1.087 412 W CA 0.750 58.143 57.345 0.080 0.000 0.709 412 W CB -2.168 27.312 29.460 0.034 0.000 2.117 412 W HN 0.670 nan 8.180 nan 0.000 1.569 413 A N 0.790 123.750 122.820 0.234 0.000 2.386 413 A HA 0.376 4.697 4.320 0.002 0.000 0.248 413 A C 0.581 178.245 177.584 0.133 0.000 1.082 413 A CA 0.083 52.224 52.037 0.174 0.000 0.789 413 A CB 0.394 19.481 19.000 0.145 0.000 1.025 413 A HN 0.109 nan 8.150 nan 0.000 0.490 414 E N -0.347 119.915 120.200 0.103 0.000 2.409 414 E HA 0.524 4.876 4.350 0.002 0.000 0.257 414 E C 0.630 177.260 176.600 0.051 0.000 1.150 414 E CA 1.253 57.696 56.400 0.072 0.000 0.942 414 E CB 0.511 30.244 29.700 0.056 0.000 0.979 414 E HN 1.459 nan 8.360 nan 0.000 0.447 415 G N 0.437 109.253 108.800 0.027 0.000 2.357 415 G HA2 -0.100 3.862 3.960 0.002 0.000 0.643 415 G HA3 -0.100 3.862 3.960 0.002 0.000 0.643 415 G C 0.036 174.919 174.900 -0.029 0.000 1.358 415 G CA -0.305 44.797 45.100 0.002 0.000 0.986 415 G HN 0.417 nan 8.290 nan 0.000 0.620 416 E N -1.088 119.084 120.200 -0.047 0.000 2.385 416 E HA 0.132 4.483 4.350 0.002 0.000 0.194 416 E C 1.022 177.544 176.600 -0.130 0.000 1.013 416 E CA 1.477 57.832 56.400 -0.074 0.000 0.866 416 E CB -0.087 29.580 29.700 -0.055 0.000 0.832 416 E HN 1.034 nan 8.360 nan 0.000 0.500 417 c N -1.342 117.179 118.600 -0.132 0.000 3.236 417 c HA 0.624 5.196 4.570 0.002 0.000 0.312 417 c C -0.678 173.336 174.090 -0.127 0.000 1.374 417 c CA -1.420 54.793 56.329 -0.193 0.000 1.455 417 c CB 0.081 42.518 42.510 -0.120 0.000 1.834 417 c HN 0.047 nan 8.230 nan 0.000 0.460 418 Y N 0.787 121.056 120.300 -0.052 0.000 2.336 418 Y HA 0.532 5.083 4.550 0.002 0.000 0.335 418 Y C 0.984 176.809 175.900 -0.125 0.000 1.046 418 Y CA -0.250 57.807 58.100 -0.070 0.000 1.198 418 Y CB 0.479 38.915 38.460 -0.039 0.000 1.182 418 Y HN 0.708 nan 8.280 nan 0.000 0.502 419 R N 2.770 123.286 120.500 0.027 0.000 2.210 419 R HA 0.596 4.938 4.340 0.002 0.000 0.338 419 R C -0.339 175.812 176.300 -0.249 0.000 1.062 419 R CA -0.507 55.515 56.100 -0.129 0.000 0.902 419 R CB 0.208 30.448 30.300 -0.101 0.000 1.050 419 R HN 0.841 nan 8.270 nan 0.000 0.461 420 A N 4.077 126.660 122.820 -0.394 0.000 2.511 420 A HA 0.272 4.594 4.320 0.002 0.000 0.242 420 A C -0.371 176.979 177.584 -0.389 0.000 1.069 420 A CA -0.236 51.427 52.037 -0.622 0.000 0.763 420 A CB 0.155 18.407 19.000 -1.247 0.000 1.001 420 A HN 0.883 nan 8.150 nan 0.000 0.498 421 c N 0.502 118.844 118.600 -0.430 0.000 3.154 421 c HA 0.944 5.515 4.570 0.002 0.000 0.312 421 c C -0.717 173.131 174.090 -0.403 0.000 1.349 421 c CA -0.458 55.518 56.329 -0.590 0.000 1.518 421 c CB 1.245 42.873 42.510 -1.470 0.000 1.934 421 c HN 1.084 nan 8.230 nan 0.000 0.462 422 F N -0.312 119.352 119.950 -0.476 0.000 2.741 422 F HA 0.742 5.270 4.527 0.002 0.000 0.311 422 F C -1.440 174.296 175.800 -0.106 0.000 1.149 422 F CA -1.219 56.496 58.000 -0.475 0.000 0.930 422 F CB 0.729 39.073 39.000 -1.092 0.000 1.312 422 F HN 0.726 nan 8.300 nan 0.000 0.450 423 Y N -0.001 120.328 120.300 0.049 0.000 2.570 423 Y HA 0.904 5.455 4.550 0.002 0.000 0.345 423 Y C -1.944 173.970 175.900 0.023 0.000 1.014 423 Y CA -1.966 56.115 58.100 -0.032 0.000 1.063 423 Y CB 1.684 40.105 38.460 -0.066 0.000 1.272 423 Y HN 0.603 nan 8.280 nan 0.000 0.477 424 V N 1.995 121.933 119.914 0.040 0.000 2.588 424 V HA 0.315 4.436 4.120 0.002 0.000 0.304 424 V C -0.606 175.569 176.094 0.136 0.000 1.042 424 V CA -1.019 61.244 62.300 -0.061 0.000 0.877 424 V CB 1.574 33.280 31.823 -0.194 0.000 0.996 424 V HN 0.895 nan 8.190 nan 0.000 0.425 425 E N 4.405 124.722 120.200 0.196 0.000 2.229 425 E HA 0.439 4.790 4.350 0.002 0.000 0.283 425 E C -1.252 175.435 176.600 0.145 0.000 1.030 425 E CA -0.536 55.977 56.400 0.188 0.000 0.836 425 E CB 0.964 30.799 29.700 0.226 0.000 1.068 425 E HN 0.640 nan 8.360 nan 0.000 0.401 426 L N 6.963 128.265 121.223 0.131 0.000 2.321 426 L HA 0.383 4.724 4.340 0.002 0.000 0.272 426 L C -0.130 176.826 176.870 0.144 0.000 1.050 426 L CA -0.556 54.380 54.840 0.160 0.000 0.893 426 L CB 0.420 42.576 42.059 0.162 0.000 1.272 426 L HN 0.517 nan 8.230 nan 0.000 0.435 427 I N 3.713 124.362 120.570 0.132 0.000 2.556 427 I HA 0.221 4.392 4.170 0.002 0.000 0.284 427 I C 0.288 176.421 176.117 0.026 0.000 1.114 427 I CA -0.052 61.281 61.300 0.055 0.000 1.418 427 I CB 0.274 38.264 38.000 -0.016 0.000 1.394 427 I HN 0.507 nan 8.210 nan 0.000 0.552 428 R N 4.060 124.575 120.500 0.025 0.000 2.807 428 R HA 0.777 5.119 4.340 0.002 0.000 0.276 428 R C 0.168 176.393 176.300 -0.124 0.000 0.979 428 R CA -0.434 55.659 56.100 -0.013 0.000 0.928 428 R CB 1.468 31.867 30.300 0.166 0.000 1.191 428 R HN 0.896 nan 8.270 nan 0.000 0.471 429 G N 1.535 110.075 108.800 -0.433 0.000 2.484 429 G HA2 -0.249 3.712 3.960 0.002 0.000 0.225 429 G HA3 -0.249 3.712 3.960 0.002 0.000 0.225 429 G C -0.874 173.716 174.900 -0.517 0.000 1.250 429 G CA -0.652 44.029 45.100 -0.698 0.000 0.926 429 G HN 0.504 nan 8.290 nan 0.000 0.581 430 R N 1.624 121.857 120.500 -0.445 0.000 2.594 430 R HA 0.336 4.678 4.340 0.002 0.000 0.272 430 R C -1.118 175.005 176.300 -0.295 0.000 1.074 430 R CA -0.704 55.178 56.100 -0.363 0.000 1.105 430 R CB 1.072 31.183 30.300 -0.316 0.000 1.008 430 R HN 0.448 nan 8.270 nan 0.000 0.472 431 P HA -0.019 nan 4.420 nan 0.000 0.228 431 P C 0.211 177.307 177.300 -0.339 0.000 1.166 431 P CA 0.701 63.633 63.100 -0.281 0.000 0.812 431 P CB 0.416 31.997 31.700 -0.199 0.000 0.857 432 K N 1.049 121.168 120.400 -0.468 0.000 2.026 432 K HA -0.069 4.252 4.320 0.002 0.000 0.208 432 K C 0.861 177.215 176.600 -0.410 0.000 1.048 432 K CA 1.117 57.081 56.287 -0.538 0.000 0.929 432 K CB -0.536 31.238 32.500 -1.209 0.000 0.713 432 K HN 0.410 nan 8.250 nan 0.000 0.439 433 E N 2.039 121.956 120.200 -0.471 0.000 2.079 433 E HA 0.012 4.363 4.350 0.002 0.000 0.252 433 E C -0.304 176.048 176.600 -0.413 0.000 0.992 433 E CA -0.256 55.931 56.400 -0.356 0.000 0.829 433 E CB 0.490 29.979 29.700 -0.351 0.000 1.158 433 E HN 0.215 nan 8.360 nan 0.000 0.435 434 D N 1.724 121.910 120.400 -0.357 0.000 2.363 434 D HA -0.116 4.525 4.640 0.002 0.000 0.226 434 D C 1.098 177.109 176.300 -0.481 0.000 1.020 434 D CA 0.351 54.092 54.000 -0.432 0.000 0.892 434 D CB 0.178 40.758 40.800 -0.366 0.000 0.900 434 D HN 0.125 nan 8.370 nan 0.000 0.531 435 K N 0.067 120.245 120.400 -0.371 0.000 2.211 435 K HA -0.010 4.311 4.320 0.002 0.000 0.203 435 K C 0.865 177.241 176.600 -0.373 0.000 1.050 435 K CA 0.826 56.930 56.287 -0.305 0.000 0.945 435 K CB 0.151 32.547 32.500 -0.173 0.000 0.732 435 K HN 0.296 nan 8.250 nan 0.000 0.451 436 V N -3.486 116.110 119.914 -0.529 0.000 2.966 436 V HA 0.248 4.370 4.120 0.002 0.000 0.317 436 V C -0.009 175.671 176.094 -0.690 0.000 1.070 436 V CA -0.891 61.053 62.300 -0.593 0.000 1.008 436 V CB 1.079 32.225 31.823 -1.128 0.000 1.070 436 V HN 0.194 nan 8.190 nan 0.000 0.457 437 W N 0.841 121.914 121.300 -0.379 0.000 3.278 437 W HA 0.377 5.038 4.660 0.002 0.000 0.308 437 W C 0.667 177.096 176.519 -0.149 0.000 1.253 437 W CA -0.536 56.683 57.345 -0.209 0.000 1.759 437 W CB 0.301 29.723 29.460 -0.064 0.000 1.093 437 W HN 0.790 nan 8.180 nan 0.000 0.648 438 W N -0.335 120.991 121.300 0.044 0.000 2.594 438 W HA 0.785 5.446 4.660 0.002 0.000 0.365 438 W C -0.778 175.672 176.519 -0.115 0.000 1.196 438 W CA -1.007 56.321 57.345 -0.028 0.000 1.258 438 W CB 0.244 29.682 29.460 -0.036 0.000 1.405 438 W HN -0.521 nan 8.180 nan 0.000 0.640 439 T N 1.473 116.234 114.554 0.344 0.000 2.928 439 T HA 0.414 4.766 4.350 0.002 0.000 0.296 439 T C -0.966 173.890 174.700 0.260 0.000 1.000 439 T CA -0.235 61.982 62.100 0.195 0.000 0.989 439 T CB 1.960 70.829 68.868 0.000 0.000 1.005 439 T HN 0.522 nan 8.240 nan 0.000 0.442 440 S N 2.147 118.010 115.700 0.271 0.000 2.790 440 S HA 0.806 5.277 4.470 0.002 0.000 0.292 440 S C -1.794 172.844 174.600 0.063 0.000 1.197 440 S CA -0.789 57.460 58.200 0.081 0.000 0.851 440 S CB 1.328 64.463 63.200 -0.109 0.000 1.217 440 S HN 0.932 nan 8.310 nan 0.000 0.526 441 N N -0.368 118.340 118.700 0.013 0.000 2.927 441 N HA 0.472 5.214 4.740 0.002 0.000 0.248 441 N C -1.388 174.145 175.510 0.039 0.000 1.443 441 N CA -0.424 52.652 53.050 0.043 0.000 0.870 441 N CB 1.347 39.860 38.487 0.044 0.000 1.444 441 N HN 0.689 nan 8.380 nan 0.000 0.519 442 S N -0.364 115.380 115.700 0.074 0.000 2.751 442 S HA 0.812 5.283 4.470 0.002 0.000 0.310 442 S C -0.489 174.157 174.600 0.076 0.000 1.128 442 S CA -0.755 57.498 58.200 0.088 0.000 0.931 442 S CB 1.303 64.570 63.200 0.110 0.000 1.177 442 S HN 0.562 nan 8.310 nan 0.000 0.530 443 I N 0.533 121.138 120.570 0.060 0.000 2.730 443 I HA 0.661 4.833 4.170 0.002 0.000 0.298 443 I C -1.278 174.846 176.117 0.011 0.000 1.089 443 I CA -1.153 60.124 61.300 -0.038 0.000 1.041 443 I CB 2.163 39.926 38.000 -0.395 0.000 1.235 443 I HN 0.532 nan 8.210 nan 0.000 0.423 444 V N 4.448 124.367 119.914 0.008 0.000 2.709 444 V HA 0.773 4.894 4.120 0.002 0.000 0.308 444 V C -0.687 175.368 176.094 -0.064 0.000 1.062 444 V CA -0.044 62.248 62.300 -0.014 0.000 0.901 444 V CB 2.188 34.020 31.823 0.015 0.000 1.003 444 V HN 0.893 nan 8.190 nan 0.000 0.425 445 S N 7.845 123.498 115.700 -0.078 0.000 2.541 445 S HA 0.848 5.320 4.470 0.002 0.000 0.280 445 S C -0.986 173.473 174.600 -0.234 0.000 1.112 445 S CA -0.902 57.237 58.200 -0.102 0.000 0.925 445 S CB 2.012 65.375 63.200 0.272 0.000 1.067 445 S HN 0.751 nan 8.310 nan 0.000 0.479 446 M N 1.431 120.656 119.600 -0.626 0.000 2.658 446 M HA 0.635 5.117 4.480 0.002 0.000 0.295 446 M C -1.122 174.862 176.300 -0.527 0.000 1.248 446 M CA -0.536 54.434 55.300 -0.551 0.000 0.843 446 M CB 1.685 33.921 32.600 -0.606 0.000 1.749 446 M HN 0.763 nan 8.290 nan 0.000 0.464 447 c N 0.391 118.706 118.600 -0.474 0.000 2.994 447 c HA 0.682 5.253 4.570 0.002 0.000 0.304 447 c C 0.472 174.336 174.090 -0.376 0.000 1.273 447 c CA -0.727 55.353 56.329 -0.414 0.000 1.537 447 c CB 2.213 44.420 42.510 -0.504 0.000 2.001 447 c HN 1.008 nan 8.230 nan 0.000 0.471 448 S N 1.132 116.572 115.700 -0.433 0.000 2.592 448 S HA 0.576 5.048 4.470 0.002 0.000 0.271 448 S C -0.311 174.055 174.600 -0.391 0.000 1.326 448 S CA -0.251 57.461 58.200 -0.815 0.000 1.024 448 S CB 1.168 63.696 63.200 -1.119 0.000 0.921 448 S HN 0.925 nan 8.310 nan 0.000 0.527 449 S N -0.025 115.424 115.700 -0.418 0.000 2.542 449 S HA 0.529 5.001 4.470 0.002 0.000 0.293 449 S C 0.847 175.248 174.600 -0.331 0.000 1.089 449 S CA -0.186 57.892 58.200 -0.203 0.000 0.961 449 S CB 1.364 64.527 63.200 -0.061 0.000 1.062 449 S HN 0.983 nan 8.310 nan 0.000 0.483 450 T N 0.246 114.656 114.554 -0.240 0.000 3.100 450 T HA 0.237 4.588 4.350 0.002 0.000 0.253 450 T C 0.378 174.911 174.700 -0.279 0.000 1.118 450 T CA 0.132 62.077 62.100 -0.259 0.000 1.058 450 T CB -0.123 68.651 68.868 -0.157 0.000 0.953 450 T HN 0.480 nan 8.240 nan 0.000 0.515 451 E N 0.936 121.011 120.200 -0.207 0.000 2.312 451 E HA 0.374 4.726 4.350 0.002 0.000 0.259 451 E C -1.008 175.476 176.600 -0.194 0.000 1.122 451 E CA -0.891 55.450 56.400 -0.099 0.000 0.922 451 E CB 0.588 30.283 29.700 -0.008 0.000 1.109 451 E HN 0.366 nan 8.360 nan 0.000 0.442 452 F N 1.332 121.297 119.950 0.025 0.000 2.344 452 F HA 0.241 4.770 4.527 0.002 0.000 0.344 452 F C 0.325 176.165 175.800 0.066 0.000 1.140 452 F CA -0.356 57.675 58.000 0.052 0.000 1.256 452 F CB -0.025 39.012 39.000 0.062 0.000 1.573 452 F HN 0.006 nan 8.300 nan 0.000 0.547 453 L N 1.430 122.756 121.223 0.171 0.000 2.461 453 L HA 0.293 4.634 4.340 0.002 0.000 0.272 453 L C 1.275 178.261 176.870 0.194 0.000 1.197 453 L CA -0.377 54.562 54.840 0.164 0.000 0.836 453 L CB 0.186 42.337 42.059 0.155 0.000 1.105 453 L HN 0.519 nan 8.230 nan 0.000 0.477 454 G N 1.510 110.405 108.800 0.158 0.000 2.594 454 G HA2 0.303 4.264 3.960 0.002 0.000 0.243 454 G HA3 0.303 4.264 3.960 0.002 0.000 0.243 454 G C -0.479 174.541 174.900 0.200 0.000 1.229 454 G CA -0.477 44.711 45.100 0.148 0.000 0.843 454 G HN 0.738 nan 8.290 nan 0.000 0.578 455 Q N -0.828 119.100 119.800 0.213 0.000 2.248 455 Q HA 0.628 4.969 4.340 0.002 0.000 0.263 455 Q C -1.485 174.703 176.000 0.313 0.000 1.007 455 Q CA -1.031 54.951 55.803 0.298 0.000 0.877 455 Q CB 2.315 31.234 28.738 0.301 0.000 1.315 455 Q HN 0.495 nan 8.270 nan 0.000 0.454 456 W N 1.913 123.286 121.300 0.122 0.000 3.083 456 W HA 0.302 4.964 4.660 0.002 0.000 0.333 456 W C -1.712 174.683 176.519 -0.207 0.000 1.217 456 W CA -1.002 56.271 57.345 -0.120 0.000 1.170 456 W CB 1.815 31.076 29.460 -0.331 0.000 1.437 456 W HN 0.867 nan 8.180 nan 0.000 0.557 457 D N 0.668 120.884 120.400 -0.305 0.000 2.193 457 D HA 0.285 4.926 4.640 0.002 0.000 0.249 457 D C -1.093 174.769 176.300 -0.730 0.000 1.034 457 D CA -0.284 53.539 54.000 -0.294 0.000 0.902 457 D CB 1.298 42.013 40.800 -0.142 0.000 1.182 457 D HN 0.377 nan 8.370 nan 0.000 0.436 458 W N 1.980 123.230 121.300 -0.083 0.000 2.433 458 W HA 0.288 4.949 4.660 0.003 0.000 0.288 458 W C -2.192 174.300 176.519 -0.044 0.000 0.986 458 W CA -1.531 55.754 57.345 -0.100 0.000 1.680 458 W CB 1.300 30.759 29.460 -0.001 0.000 1.615 458 W HN 0.206 nan 8.180 nan 0.000 0.416 459 P HA 0.093 nan 4.420 nan 0.000 0.279 459 P C 0.513 177.882 177.300 0.115 0.000 1.276 459 P CA -0.035 63.110 63.100 0.074 0.000 0.801 459 P CB 1.782 33.477 31.700 -0.008 0.000 1.127 460 D N -0.292 120.185 120.400 0.128 0.000 2.097 460 D HA -0.093 4.549 4.640 0.002 0.000 0.195 460 D C 1.458 177.835 176.300 0.129 0.000 0.989 460 D CA 2.713 56.800 54.000 0.144 0.000 0.827 460 D CB -0.658 40.241 40.800 0.166 0.000 0.966 460 D HN 0.678 nan 8.370 nan 0.000 0.456 461 G N -0.806 108.058 108.800 0.107 0.000 2.217 461 G HA2 -0.170 3.792 3.960 0.002 0.000 0.246 461 G HA3 -0.170 3.792 3.960 0.002 0.000 0.246 461 G C 0.419 175.399 174.900 0.132 0.000 0.990 461 G CA 0.458 45.615 45.100 0.096 0.000 0.627 461 G HN 0.781 nan 8.290 nan 0.000 0.522 462 A N 0.197 123.122 122.820 0.175 0.000 2.340 462 A HA 0.688 5.010 4.320 0.002 0.000 0.268 462 A C 0.359 178.061 177.584 0.197 0.000 1.100 462 A CA 0.034 52.219 52.037 0.247 0.000 0.803 462 A CB 0.489 19.697 19.000 0.346 0.000 1.043 462 A HN 0.320 nan 8.150 nan 0.000 0.488 463 K N 2.776 123.282 120.400 0.175 0.000 2.334 463 K HA 0.277 4.598 4.320 0.002 0.000 0.265 463 K C 0.479 177.144 176.600 0.109 0.000 1.039 463 K CA -0.597 55.663 56.287 -0.045 0.000 0.920 463 K CB 1.008 33.186 32.500 -0.537 0.000 1.160 463 K HN 0.625 nan 8.250 nan 0.000 0.451 464 I N 1.993 122.653 120.570 0.151 0.000 2.248 464 I HA -0.296 3.875 4.170 0.002 0.000 0.248 464 I C 1.969 178.226 176.117 0.233 0.000 1.107 464 I CA 1.748 63.184 61.300 0.227 0.000 1.373 464 I CB -0.205 37.820 38.000 0.043 0.000 1.055 464 I HN 0.777 nan 8.210 nan 0.000 0.418 465 E N -0.135 120.099 120.200 0.056 0.000 2.267 465 E HA -0.242 4.110 4.350 0.002 0.000 0.197 465 E C 1.881 178.594 176.600 0.189 0.000 0.998 465 E CA 0.900 57.339 56.400 0.065 0.000 0.830 465 E CB 0.036 29.724 29.700 -0.020 0.000 0.751 465 E HN 0.450 nan 8.360 nan 0.000 0.491 466 Y N -1.399 118.991 120.300 0.150 0.000 2.509 466 Y HA -0.093 4.458 4.550 0.002 0.000 0.293 466 Y C 1.321 177.190 175.900 -0.052 0.000 1.133 466 Y CA 0.491 58.599 58.100 0.012 0.000 1.283 466 Y CB -0.214 38.196 38.460 -0.084 0.000 1.001 466 Y HN 0.099 nan 8.280 nan 0.000 0.555 467 F N -1.079 119.036 119.950 0.275 0.000 2.776 467 F HA 0.148 4.676 4.527 0.002 0.000 0.300 467 F C 0.954 176.876 175.800 0.204 0.000 1.116 467 F CA -0.135 58.024 58.000 0.265 0.000 1.375 467 F CB -0.131 39.113 39.000 0.406 0.000 1.109 467 F HN -0.205 nan 8.300 nan 0.000 0.585 468 L N 0.000 121.403 121.223 0.299 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.959 54.840 0.198 0.000 0.813 468 L CB 0.000 42.139 42.059 0.134 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502