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 2ckp_1_A DATA FIRST_RESID 86 DATA SEQUENCE RTRRRAYLWC KEFLPGAWRG LREDEFHISV IRGGLSNMLF QCSLPXXXXX DATA SEQUENCE XXXXPRKVLL RLYXXXXXXX XXXXXXXXXX XXXXXXXXXX AMVLESVMFA DATA SEQUENCE ILAERSLGPK LYGIFPQGRL EQFIPSRRLD TEELSLPDIS AEIAEKMATF DATA SEQUENCE HGMKMPFNKE PKWLFGTMEK YLKEVLXXXX XXXSRIKKLH KLLSYNLPLE DATA SEQUENCE LENLRSLLES TPSPVVFCHN DCQEGNILXX XXXXXXXXXX XMLIDFEYSS DATA SEQUENCE YNYRGFDIGN HFCEWMYDYS YEKYPFFRAN IRKYPTKKQQ LHFISSYLPA DATA SEQUENCE FQNDFENLST EEKSIIKEEM LLEVNRFALA SHFLWGLWSI VQAKISSIEF DATA SEQUENCE GYMDYAQARF DAYFHQKRKL GV 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 86 R HA 0.000 nan 4.340 nan 0.000 0.208 86 R C 0.000 176.313 176.300 0.022 0.000 0.893 86 R CA 0.000 56.105 56.100 0.009 0.000 0.921 86 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 87 T N 0.121 114.705 114.554 0.050 0.000 2.803 87 T HA -0.104 4.251 4.350 0.007 0.000 0.269 87 T C 2.011 176.749 174.700 0.062 0.000 1.052 87 T CA 3.332 65.481 62.100 0.082 0.000 1.136 87 T CB -0.157 68.790 68.868 0.132 0.000 0.864 87 T HN 1.356 nan 8.240 nan 0.000 0.467 88 R N 1.585 122.119 120.500 0.058 0.000 2.391 88 R HA 0.294 4.638 4.340 0.007 0.000 0.225 88 R C 2.011 178.283 176.300 -0.046 0.000 1.079 88 R CA 0.329 56.461 56.100 0.053 0.000 1.147 88 R CB -1.193 29.216 30.300 0.182 0.000 1.103 88 R HN 0.393 nan 8.270 nan 0.000 0.499 89 R N 0.837 121.298 120.500 -0.065 0.000 2.136 89 R HA -0.176 4.168 4.340 0.007 0.000 0.242 89 R C 1.662 177.850 176.300 -0.187 0.000 1.131 89 R CA 2.550 58.590 56.100 -0.101 0.000 0.937 89 R CB -0.095 30.161 30.300 -0.073 0.000 0.863 89 R HN 0.600 nan 8.270 nan 0.000 0.435 90 R N -0.989 119.346 120.500 -0.276 0.000 2.036 90 R HA 0.110 4.454 4.340 0.007 0.000 0.216 90 R C 2.103 178.096 176.300 -0.512 0.000 1.241 90 R CA 0.772 56.562 56.100 -0.517 0.000 0.964 90 R CB -0.864 28.930 30.300 -0.842 0.000 0.828 90 R HN 0.273 nan 8.270 nan 0.000 0.468 91 A N 1.449 124.017 122.820 -0.420 0.000 1.833 91 A HA -0.434 3.891 4.320 0.007 0.000 0.360 91 A C 1.852 179.232 177.584 -0.340 0.000 5.277 91 A CA 2.715 54.663 52.037 -0.148 0.000 1.033 91 A CB -2.056 16.948 19.000 0.006 0.000 0.922 91 A HN 0.686 nan 8.150 nan 0.000 0.549 92 Y N 0.929 120.664 120.300 -0.942 0.000 2.132 92 Y HA -0.203 4.351 4.550 0.007 0.000 0.280 92 Y C 2.154 177.707 175.900 -0.578 0.000 1.193 92 Y CA 2.463 59.729 58.100 -1.389 0.000 1.157 92 Y CB -0.413 37.368 38.460 -1.131 0.000 0.966 92 Y HN 0.424 nan 8.280 nan 0.000 0.511 93 L N -1.607 119.285 121.223 -0.553 0.000 2.083 93 L HA -0.251 4.093 4.340 0.007 0.000 0.209 93 L C 2.338 178.984 176.870 -0.373 0.000 1.083 93 L CA 0.988 55.525 54.840 -0.505 0.000 0.752 93 L CB -0.636 41.121 42.059 -0.503 0.000 0.899 93 L HN 0.379 nan 8.230 nan 0.000 0.433 94 W N -0.909 120.224 121.300 -0.279 0.000 2.407 94 W HA -0.089 4.575 4.660 0.007 0.000 0.305 94 W C 2.643 179.132 176.519 -0.051 0.000 1.196 94 W CA 0.284 57.525 57.345 -0.174 0.000 1.311 94 W CB -1.224 27.953 29.460 -0.472 0.000 1.135 94 W HN 0.170 nan 8.180 nan 0.000 0.514 95 C N 0.819 120.149 119.300 0.050 0.000 2.422 95 C HA -0.145 4.320 4.460 0.007 0.000 0.279 95 C C 3.058 178.008 174.990 -0.068 0.000 1.305 95 C CA 2.264 61.214 59.018 -0.113 0.000 1.757 95 C CB -1.464 26.253 27.740 -0.038 0.000 1.962 95 C HN 0.430 nan 8.230 nan 0.000 0.499 96 K N 0.441 120.759 120.400 -0.136 0.000 2.103 96 K HA -0.111 4.213 4.320 0.007 0.000 0.204 96 K C 1.613 178.205 176.600 -0.014 0.000 1.052 96 K CA 1.547 57.778 56.287 -0.093 0.000 0.945 96 K CB -0.531 31.671 32.500 -0.497 0.000 0.722 96 K HN 0.712 nan 8.250 nan 0.000 0.443 97 E N -1.853 118.336 120.200 -0.020 0.000 2.250 97 E HA 0.122 4.477 4.350 0.007 0.000 0.192 97 E C 1.353 177.878 176.600 -0.124 0.000 0.986 97 E CA 0.588 56.946 56.400 -0.070 0.000 0.849 97 E CB 0.103 29.733 29.700 -0.117 0.000 0.797 97 E HN 0.615 nan 8.360 nan 0.000 0.482 98 F N 0.259 120.224 119.950 0.024 0.000 2.602 98 F HA 0.187 4.718 4.527 0.007 0.000 0.284 98 F C 0.817 176.640 175.800 0.038 0.000 1.111 98 F CA -0.004 58.032 58.000 0.059 0.000 1.405 98 F CB 0.545 39.611 39.000 0.110 0.000 1.121 98 F HN -0.200 nan 8.300 nan 0.000 0.603 99 L N 2.662 123.961 121.223 0.127 0.000 2.265 99 L HA 0.344 4.688 4.340 0.007 0.000 0.288 99 L C -2.292 174.672 176.870 0.157 0.000 1.058 99 L CA -1.961 52.880 54.840 0.002 0.000 0.809 99 L CB 0.435 42.170 42.059 -0.540 0.000 1.179 99 L HN -0.200 nan 8.230 nan 0.000 0.429 100 P HA 0.464 nan 4.420 nan 0.000 0.282 100 P C 0.515 177.955 177.300 0.233 0.000 1.287 100 P CA 0.027 63.239 63.100 0.188 0.000 0.792 100 P CB 1.145 32.934 31.700 0.148 0.000 1.163 101 G N -0.074 108.824 108.800 0.164 0.000 2.588 101 G HA2 -0.273 3.691 3.960 0.007 0.000 0.273 101 G HA3 -0.273 3.691 3.960 0.007 0.000 0.273 101 G C 1.208 176.172 174.900 0.106 0.000 1.211 101 G CA 0.960 46.137 45.100 0.128 0.000 0.958 101 G HN 0.654 nan 8.290 nan 0.000 0.543 102 A N -0.785 122.070 122.820 0.058 0.000 1.930 102 A HA 0.143 4.468 4.320 0.007 0.000 0.217 102 A C 2.102 179.661 177.584 -0.041 0.000 1.175 102 A CA 2.193 54.198 52.037 -0.053 0.000 0.627 102 A CB -0.668 18.220 19.000 -0.186 0.000 0.815 102 A HN 0.916 nan 8.150 nan 0.000 0.443 103 W N -0.222 121.112 121.300 0.056 0.000 2.468 103 W HA -0.053 4.610 4.660 0.006 0.000 0.262 103 W C 2.808 179.352 176.519 0.042 0.000 1.241 103 W CA 1.731 59.117 57.345 0.068 0.000 1.232 103 W CB -0.189 29.313 29.460 0.071 0.000 1.124 103 W HN 0.441 nan 8.180 nan 0.000 0.597 104 R N 0.705 121.345 120.500 0.232 0.000 2.070 104 R HA -0.011 4.333 4.340 0.007 0.000 0.233 104 R C 2.140 178.502 176.300 0.104 0.000 1.137 104 R CA 1.919 58.103 56.100 0.141 0.000 0.945 104 R CB -1.773 28.590 30.300 0.105 0.000 0.845 104 R HN 0.353 nan 8.270 nan 0.000 0.430 105 G N -0.279 108.577 108.800 0.093 0.000 2.490 105 G HA2 0.394 4.359 3.960 0.007 0.000 0.211 105 G HA3 0.394 4.359 3.960 0.007 0.000 0.211 105 G C 1.243 176.213 174.900 0.116 0.000 1.159 105 G CA 0.535 45.685 45.100 0.083 0.000 0.819 105 G HN 1.233 nan 8.290 nan 0.000 0.539 106 L N 1.574 122.864 121.223 0.113 0.000 2.884 106 L HA 0.178 4.522 4.340 0.007 0.000 0.294 106 L C 0.990 178.014 176.870 0.256 0.000 1.164 106 L CA 0.581 55.502 54.840 0.135 0.000 0.918 106 L CB -1.517 40.592 42.059 0.084 0.000 1.281 106 L HN 0.459 nan 8.230 nan 0.000 0.478 107 R N 1.923 122.525 120.500 0.169 0.000 2.679 107 R HA 0.231 4.575 4.340 0.007 0.000 0.269 107 R C 1.400 177.734 176.300 0.057 0.000 1.076 107 R CA 0.366 56.541 56.100 0.126 0.000 1.160 107 R CB 0.542 30.867 30.300 0.043 0.000 1.054 107 R HN 0.962 nan 8.270 nan 0.000 0.507 108 E N 1.511 121.561 120.200 -0.249 0.000 2.150 108 E HA -0.225 4.130 4.350 0.007 0.000 0.193 108 E C 1.479 177.951 176.600 -0.213 0.000 0.985 108 E CA 1.663 57.687 56.400 -0.626 0.000 0.814 108 E CB 0.004 29.210 29.700 -0.823 0.000 0.752 108 E HN 0.839 nan 8.360 nan 0.000 0.466 109 D N 0.951 121.286 120.400 -0.108 0.000 2.311 109 D HA -0.180 4.464 4.640 0.007 0.000 0.212 109 D C 1.130 177.442 176.300 0.020 0.000 0.972 109 D CA 1.411 55.385 54.000 -0.044 0.000 0.887 109 D CB -0.446 40.337 40.800 -0.027 0.000 0.915 109 D HN 0.635 nan 8.370 nan 0.000 0.497 110 E N -1.877 118.376 120.200 0.089 0.000 2.995 110 E HA 0.294 4.648 4.350 0.007 0.000 0.203 110 E C -0.603 176.193 176.600 0.327 0.000 0.980 110 E CA -0.824 55.699 56.400 0.205 0.000 1.172 110 E CB -0.276 29.506 29.700 0.137 0.000 1.088 110 E HN 0.365 nan 8.360 nan 0.000 0.463 111 F N 2.255 122.274 119.950 0.115 0.000 2.350 111 F HA 0.317 4.849 4.527 0.009 0.000 0.365 111 F C -0.752 175.120 175.800 0.120 0.000 1.122 111 F CA -0.764 57.368 58.000 0.220 0.000 1.139 111 F CB 0.334 39.514 39.000 0.299 0.000 1.220 111 F HN 0.032 nan 8.300 nan 0.000 0.499 112 H N 6.992 125.843 119.070 -0.366 0.000 2.597 112 H HA 0.456 5.018 4.556 0.009 0.000 0.303 112 H C -0.418 174.681 175.328 -0.381 0.000 1.057 112 H CA -0.363 55.522 56.048 -0.271 0.000 1.261 112 H CB 1.125 30.799 29.762 -0.147 0.000 1.397 112 H HN 0.677 nan 8.280 nan 0.000 0.461 113 I N 2.029 122.498 120.570 -0.168 0.000 2.608 113 I HA 0.475 4.650 4.170 0.007 0.000 0.295 113 I C -0.815 175.379 176.117 0.128 0.000 1.049 113 I CA -0.502 60.787 61.300 -0.018 0.000 1.063 113 I CB 1.356 39.409 38.000 0.089 0.000 1.248 113 I HN 0.512 nan 8.210 nan 0.000 0.424 114 S N 5.927 121.737 115.700 0.184 0.000 2.557 114 S HA 0.720 5.194 4.470 0.007 0.000 0.291 114 S C -0.501 174.212 174.600 0.187 0.000 1.116 114 S CA -0.461 57.838 58.200 0.164 0.000 0.992 114 S CB 1.443 64.696 63.200 0.089 0.000 1.028 114 S HN 0.703 nan 8.310 nan 0.000 0.484 115 V N 5.364 125.338 119.914 0.100 0.000 2.715 115 V HA 0.505 4.630 4.120 0.007 0.000 0.299 115 V C 0.587 176.615 176.094 -0.111 0.000 1.054 115 V CA 0.430 62.634 62.300 -0.161 0.000 1.077 115 V CB 0.183 31.907 31.823 -0.165 0.000 0.972 115 V HN 1.027 nan 8.190 nan 0.000 0.484 116 I N 2.033 122.492 120.570 -0.186 0.000 3.739 116 I HA 0.298 4.473 4.170 0.007 0.000 0.272 116 I C 0.850 176.909 176.117 -0.096 0.000 1.167 116 I CA -0.025 61.233 61.300 -0.069 0.000 1.386 116 I CB 0.387 38.393 38.000 0.010 0.000 1.490 116 I HN 0.550 nan 8.210 nan 0.000 0.452 117 R N 1.512 121.917 120.500 -0.159 0.000 2.561 117 R HA 0.540 4.885 4.340 0.007 0.000 0.297 117 R C -0.726 175.465 176.300 -0.182 0.000 0.969 117 R CA -0.423 55.599 56.100 -0.129 0.000 0.879 117 R CB 1.997 32.242 30.300 -0.092 0.000 1.178 117 R HN 0.173 nan 8.270 nan 0.000 0.445 118 G N 1.401 110.131 108.800 -0.117 0.000 3.565 118 G HA2 0.463 4.427 3.960 0.007 0.000 0.346 118 G HA3 0.463 4.427 3.960 0.007 0.000 0.346 118 G C -0.150 174.730 174.900 -0.033 0.000 1.363 118 G CA -0.315 44.732 45.100 -0.089 0.000 1.134 118 G HN 0.592 nan 8.290 nan 0.000 0.471 119 G N -0.890 107.896 108.800 -0.023 0.000 2.552 119 G HA2 0.646 4.611 3.960 0.007 0.000 0.324 119 G HA3 0.646 4.611 3.960 0.007 0.000 0.324 119 G C 0.837 175.752 174.900 0.024 0.000 1.217 119 G CA 0.030 45.129 45.100 -0.003 0.000 0.989 119 G HN 1.114 nan 8.290 nan 0.000 0.490 120 L N -1.175 120.063 121.223 0.024 0.000 2.529 120 L HA 0.474 4.818 4.340 0.007 0.000 0.223 120 L C 1.852 178.744 176.870 0.038 0.000 1.113 120 L CA 1.619 56.481 54.840 0.037 0.000 0.861 120 L CB -0.450 41.630 42.059 0.035 0.000 1.012 120 L HN 0.500 nan 8.230 nan 0.000 0.461 121 S N -0.831 114.885 115.700 0.026 0.000 2.993 121 S HA 0.323 4.798 4.470 0.007 0.000 0.257 121 S C -0.311 174.288 174.600 -0.002 0.000 0.997 121 S CA -0.099 58.111 58.200 0.018 0.000 1.191 121 S CB 0.099 63.310 63.200 0.018 0.000 1.143 121 S HN 0.667 nan 8.310 nan 0.000 0.655 122 N N 1.243 119.943 118.700 0.000 0.000 2.932 122 N HA 0.380 5.124 4.740 0.007 0.000 0.242 122 N C -1.483 174.027 175.510 -0.001 0.000 1.351 122 N CA 0.042 53.084 53.050 -0.013 0.000 0.785 122 N CB 0.653 39.109 38.487 -0.052 0.000 1.501 122 N HN 0.084 nan 8.380 nan 0.000 0.584 123 M N 1.955 121.586 119.600 0.053 0.000 2.216 123 M HA 0.481 4.966 4.480 0.007 0.000 0.356 123 M C -0.420 175.891 176.300 0.018 0.000 1.205 123 M CA 0.012 55.335 55.300 0.038 0.000 1.122 123 M CB 0.935 33.677 32.600 0.236 0.000 1.571 123 M HN 0.186 nan 8.290 nan 0.000 0.464 124 L N 3.175 124.271 121.223 -0.211 0.000 2.334 124 L HA 0.720 5.064 4.340 0.007 0.000 0.273 124 L C -1.248 175.386 176.870 -0.392 0.000 1.013 124 L CA -0.620 54.140 54.840 -0.134 0.000 0.816 124 L CB 1.375 43.383 42.059 -0.085 0.000 1.278 124 L HN 0.570 nan 8.230 nan 0.000 0.431 125 F N -0.690 119.336 119.950 0.127 0.000 2.608 125 F HA 0.431 4.961 4.527 0.006 0.000 0.309 125 F C 0.336 176.258 175.800 0.204 0.000 1.103 125 F CA -0.546 57.550 58.000 0.159 0.000 0.954 125 F CB 2.041 41.146 39.000 0.175 0.000 1.267 125 F HN 0.437 nan 8.300 nan 0.000 0.444 126 Q N 1.412 121.422 119.800 0.351 0.000 2.923 126 Q HA 0.481 4.825 4.340 0.007 0.000 0.363 126 Q C -0.493 175.577 176.000 0.117 0.000 1.159 126 Q CA -0.624 55.320 55.803 0.235 0.000 1.073 126 Q CB -0.360 28.447 28.738 0.115 0.000 1.364 126 Q HN 0.785 nan 8.270 nan 0.000 0.466 127 C N 2.003 121.404 119.300 0.168 0.000 2.648 127 C HA 0.736 5.201 4.460 0.007 0.000 0.419 127 C C 1.228 176.322 174.990 0.173 0.000 1.352 127 C CA 0.043 59.109 59.018 0.079 0.000 1.816 127 C CB -0.890 26.936 27.740 0.143 0.000 2.598 127 C HN 0.935 nan 8.230 nan 0.000 0.598 128 S N 0.678 116.462 115.700 0.139 0.000 2.752 128 S HA 0.837 5.312 4.470 0.007 0.000 0.284 128 S C 0.078 174.631 174.600 -0.078 0.000 1.189 128 S CA -0.174 58.121 58.200 0.158 0.000 0.835 128 S CB 1.028 64.220 63.200 -0.014 0.000 1.192 128 S HN 1.271 nan 8.310 nan 0.000 0.506 129 L N -0.824 120.258 121.223 -0.236 0.000 2.624 129 L HA 0.582 4.926 4.340 0.007 0.000 0.222 129 L C -1.079 175.611 176.870 -0.300 0.000 1.046 129 L CA 0.171 54.763 54.840 -0.413 0.000 0.872 129 L CB -2.875 38.798 42.059 -0.643 0.000 1.190 129 L HN 0.727 nan 8.230 nan 0.000 0.487 141 R N 1.151 121.736 120.500 0.142 0.000 2.127 141 R HA 0.140 4.484 4.340 0.007 0.000 0.217 141 R C 0.424 176.847 176.300 0.204 0.000 1.074 141 R CA 0.929 57.104 56.100 0.124 0.000 0.991 141 R CB 0.364 30.678 30.300 0.024 0.000 0.895 141 R HN 0.382 nan 8.270 nan 0.000 0.450 142 K N 0.076 120.575 120.400 0.164 0.000 2.375 142 K HA 0.355 4.680 4.320 0.007 0.000 0.249 142 K C -1.432 175.271 176.600 0.171 0.000 0.942 142 K CA -0.865 55.504 56.287 0.135 0.000 0.806 142 K CB 2.191 34.621 32.500 -0.117 0.000 1.227 142 K HN -0.046 nan 8.250 nan 0.000 0.430 143 V N 1.027 121.048 119.914 0.178 0.000 3.007 143 V HA 0.556 4.680 4.120 0.007 0.000 0.311 143 V C -1.285 174.989 176.094 0.299 0.000 1.120 143 V CA -1.163 61.244 62.300 0.179 0.000 0.980 143 V CB 1.772 33.571 31.823 -0.040 0.000 1.033 143 V HN 0.723 nan 8.190 nan 0.000 0.429 144 L N 4.421 125.824 121.223 0.299 0.000 2.262 144 L HA 0.553 4.898 4.340 0.007 0.000 0.288 144 L C -0.746 176.227 176.870 0.172 0.000 1.035 144 L CA -0.393 54.613 54.840 0.277 0.000 0.820 144 L CB 0.992 43.133 42.059 0.138 0.000 1.204 144 L HN 0.911 nan 8.230 nan 0.000 0.424 145 L N 7.011 128.380 121.223 0.244 0.000 2.281 145 L HA 0.402 4.747 4.340 0.007 0.000 0.285 145 L C -0.117 176.888 176.870 0.224 0.000 1.074 145 L CA 0.277 55.251 54.840 0.224 0.000 0.817 145 L CB 0.640 42.880 42.059 0.302 0.000 1.168 145 L HN 0.736 nan 8.230 nan 0.000 0.434 146 R N 5.489 126.018 120.500 0.047 0.000 2.415 146 R HA 0.679 5.023 4.340 0.007 0.000 0.292 146 R C -1.550 174.720 176.300 -0.049 0.000 1.295 146 R CA -0.411 55.687 56.100 -0.003 0.000 1.137 146 R CB 0.571 30.792 30.300 -0.132 0.000 1.135 146 R HN 0.673 nan 8.270 nan 0.000 0.560 147 L N 2.390 123.665 121.223 0.087 0.000 2.360 147 L HA 0.881 5.225 4.340 0.007 0.000 0.271 147 L C 0.653 177.554 176.870 0.052 0.000 1.057 147 L CA 0.252 55.133 54.840 0.068 0.000 0.803 147 L CB -0.207 41.970 42.059 0.196 0.000 1.207 147 L HN 1.057 nan 8.230 nan 0.000 0.445 177 M N 2.625 122.225 119.600 0.000 0.000 2.152 177 M HA 0.277 4.761 4.480 0.007 0.000 0.354 177 M C 1.090 177.371 176.300 -0.031 0.000 1.173 177 M CA 0.053 55.340 55.300 -0.023 0.000 1.110 177 M CB 0.911 33.498 32.600 -0.022 0.000 1.366 177 M HN 0.569 nan 8.290 nan 0.000 0.415 178 V N 2.889 122.782 119.914 -0.035 0.000 3.354 178 V HA -0.034 4.090 4.120 0.007 0.000 0.258 178 V C 1.719 177.785 176.094 -0.048 0.000 1.159 178 V CA 0.185 62.480 62.300 -0.009 0.000 1.125 178 V CB -0.535 31.315 31.823 0.045 0.000 0.774 178 V HN 0.689 nan 8.190 nan 0.000 0.464 179 L N 2.371 123.465 121.223 -0.214 0.000 1.941 179 L HA -0.125 4.219 4.340 0.007 0.000 0.224 179 L C 2.332 179.131 176.870 -0.118 0.000 1.081 179 L CA 3.048 57.599 54.840 -0.482 0.000 0.784 179 L CB -1.398 40.361 42.059 -0.500 0.000 0.894 179 L HN 0.614 nan 8.230 nan 0.000 0.436 180 E N -1.100 119.087 120.200 -0.022 0.000 2.705 180 E HA 0.255 4.609 4.350 0.007 0.000 0.272 180 E C 1.159 177.833 176.600 0.125 0.000 1.528 180 E CA 0.641 57.120 56.400 0.132 0.000 1.750 180 E CB -0.882 28.875 29.700 0.095 0.000 1.439 180 E HN 0.730 nan 8.360 nan 0.000 0.449 181 S N -2.783 112.993 115.700 0.127 0.000 2.364 181 S HA 0.016 4.490 4.470 0.007 0.000 0.274 181 S C 1.756 176.448 174.600 0.152 0.000 1.016 181 S CA 0.809 59.072 58.200 0.106 0.000 1.332 181 S CB -0.292 62.906 63.200 -0.003 0.000 1.056 181 S HN 0.341 nan 8.310 nan 0.000 0.525 182 V N 2.664 122.680 119.914 0.170 0.000 2.488 182 V HA 0.017 4.141 4.120 0.007 0.000 0.246 182 V C 2.550 178.761 176.094 0.196 0.000 1.046 182 V CA 1.587 64.007 62.300 0.200 0.000 1.053 182 V CB -0.632 31.379 31.823 0.313 0.000 0.679 182 V HN 0.352 nan 8.190 nan 0.000 0.458 183 M N -0.606 119.140 119.600 0.244 0.000 2.065 183 M HA -0.159 4.325 4.480 0.007 0.000 0.259 183 M C 2.180 178.549 176.300 0.115 0.000 1.069 183 M CA 1.915 57.282 55.300 0.111 0.000 1.110 183 M CB -1.217 31.401 32.600 0.030 0.000 1.328 183 M HN 0.417 nan 8.290 nan 0.000 0.405 184 F N 0.795 120.842 119.950 0.162 0.000 2.126 184 F HA -0.206 4.326 4.527 0.007 0.000 0.299 184 F C 2.225 178.075 175.800 0.082 0.000 1.096 184 F CA 1.828 59.955 58.000 0.211 0.000 1.255 184 F CB -0.418 38.680 39.000 0.164 0.000 0.997 184 F HN 0.176 nan 8.300 nan 0.000 0.479 185 A N 0.995 123.953 122.820 0.230 0.000 1.849 185 A HA -0.243 4.082 4.320 0.007 0.000 0.217 185 A C 2.260 179.815 177.584 -0.047 0.000 1.202 185 A CA 2.363 54.450 52.037 0.082 0.000 0.629 185 A CB -1.406 17.642 19.000 0.082 0.000 0.834 185 A HN 0.485 nan 8.150 nan 0.000 0.447 186 I N -0.095 120.444 120.570 -0.052 0.000 2.194 186 I HA -0.288 3.886 4.170 0.007 0.000 0.246 186 I C 2.243 178.280 176.117 -0.134 0.000 1.093 186 I CA 1.298 62.535 61.300 -0.106 0.000 1.355 186 I CB -0.327 37.588 38.000 -0.142 0.000 1.046 186 I HN 0.319 nan 8.210 nan 0.000 0.413 187 L N 0.198 121.331 121.223 -0.150 0.000 2.275 187 L HA -0.124 4.221 4.340 0.007 0.000 0.215 187 L C 2.695 179.456 176.870 -0.181 0.000 1.119 187 L CA 0.883 55.635 54.840 -0.145 0.000 0.790 187 L CB -0.731 41.276 42.059 -0.086 0.000 0.919 187 L HN 0.251 nan 8.230 nan 0.000 0.443 188 A N -0.355 122.318 122.820 -0.245 0.000 2.016 188 A HA -0.101 4.224 4.320 0.007 0.000 0.217 188 A C 2.153 179.650 177.584 -0.145 0.000 1.162 188 A CA 0.829 52.727 52.037 -0.232 0.000 0.662 188 A CB -0.101 18.743 19.000 -0.260 0.000 0.812 188 A HN 0.271 nan 8.150 nan 0.000 0.450 189 E N 0.473 120.600 120.200 -0.122 0.000 2.106 189 E HA -0.104 4.251 4.350 0.007 0.000 0.192 189 E C 1.537 178.086 176.600 -0.085 0.000 0.984 189 E CA 0.872 57.216 56.400 -0.094 0.000 0.806 189 E CB -0.277 29.371 29.700 -0.087 0.000 0.750 189 E HN 0.619 nan 8.360 nan 0.000 0.458 190 R N 0.325 120.771 120.500 -0.091 0.000 2.356 190 R HA 0.193 4.537 4.340 0.007 0.000 0.234 190 R C 0.416 176.680 176.300 -0.061 0.000 0.929 190 R CA 0.120 56.175 56.100 -0.076 0.000 1.084 190 R CB 0.187 30.436 30.300 -0.085 0.000 1.105 190 R HN -0.100 nan 8.270 nan 0.000 0.515 191 S N 0.245 115.906 115.700 -0.065 0.000 3.358 191 S HA -0.142 4.333 4.470 0.007 0.000 0.309 191 S C 0.465 175.043 174.600 -0.037 0.000 1.247 191 S CA 0.748 58.919 58.200 -0.049 0.000 0.961 191 S CB -0.936 62.245 63.200 -0.031 0.000 1.074 191 S HN 0.376 nan 8.310 nan 0.000 0.625 192 L N 0.151 121.349 121.223 -0.042 0.000 2.872 192 L HA 0.518 4.862 4.340 0.007 0.000 0.245 192 L C 0.967 177.836 176.870 -0.001 0.000 1.211 192 L CA 0.376 55.212 54.840 -0.007 0.000 1.013 192 L CB 0.708 42.776 42.059 0.014 0.000 1.326 192 L HN 0.360 nan 8.230 nan 0.000 0.525 193 G N -1.027 107.734 108.800 -0.066 0.000 2.576 193 G HA2 0.433 4.398 3.960 0.007 0.000 0.290 193 G HA3 0.433 4.398 3.960 0.007 0.000 0.290 193 G C -3.152 171.648 174.900 -0.166 0.000 1.442 193 G CA -0.802 44.226 45.100 -0.120 0.000 0.792 193 G HN -0.329 nan 8.290 nan 0.000 0.491 194 P HA 0.163 nan 4.420 nan 0.000 0.269 194 P C -0.251 176.970 177.300 -0.131 0.000 1.217 194 P CA 0.021 63.090 63.100 -0.052 0.000 0.783 194 P CB 0.787 32.555 31.700 0.114 0.000 0.898 195 K N 0.626 121.008 120.400 -0.031 0.000 2.319 195 K HA 0.162 4.486 4.320 0.007 0.000 0.265 195 K C 0.022 176.611 176.600 -0.019 0.000 1.000 195 K CA -0.473 55.734 56.287 -0.133 0.000 0.943 195 K CB 0.074 32.398 32.500 -0.293 0.000 0.950 195 K HN 0.302 nan 8.250 nan 0.000 0.485 196 L N 4.029 125.214 121.223 -0.063 0.000 2.270 196 L HA 0.156 4.501 4.340 0.007 0.000 0.286 196 L C -1.215 175.606 176.870 -0.081 0.000 1.059 196 L CA 0.052 54.943 54.840 0.085 0.000 0.839 196 L CB 0.010 42.163 42.059 0.157 0.000 1.221 196 L HN 0.477 nan 8.230 nan 0.000 0.431 197 Y N 4.622 124.960 120.300 0.064 0.000 2.880 197 Y HA 0.613 5.167 4.550 0.006 0.000 0.386 197 Y C 1.025 176.935 175.900 0.017 0.000 1.172 197 Y CA -0.146 57.983 58.100 0.049 0.000 1.770 197 Y CB 0.142 38.625 38.460 0.038 0.000 1.809 197 Y HN 0.745 nan 8.280 nan 0.000 0.472 198 G N 1.118 109.988 108.800 0.116 0.000 2.906 198 G HA2 0.053 4.017 3.960 0.007 0.000 0.686 198 G HA3 0.053 4.017 3.960 0.007 0.000 0.686 198 G C -1.738 172.943 174.900 -0.365 0.000 1.170 198 G CA -0.852 44.253 45.100 0.009 0.000 0.775 198 G HN 0.306 nan 8.290 nan 0.000 0.630 199 I N 2.107 122.452 120.570 -0.374 0.000 2.722 199 I HA 0.973 5.147 4.170 0.007 0.000 0.295 199 I C -0.922 174.959 176.117 -0.393 0.000 1.161 199 I CA -1.419 59.534 61.300 -0.578 0.000 1.032 199 I CB 1.846 39.678 38.000 -0.280 0.000 1.244 199 I HN 1.348 nan 8.210 nan 0.000 0.421 200 F N 4.701 124.440 119.950 -0.351 0.000 2.725 200 F HA 0.568 5.099 4.527 0.007 0.000 0.309 200 F C -2.642 173.018 175.800 -0.233 0.000 1.132 200 F CA -1.659 56.185 58.000 -0.260 0.000 0.957 200 F CB 0.553 39.309 39.000 -0.407 0.000 1.286 200 F HN 0.231 nan 8.300 nan 0.000 0.440 201 P HA 0.060 nan 4.420 nan 0.000 0.285 201 P C -0.393 176.957 177.300 0.083 0.000 1.521 201 P CA 0.791 63.932 63.100 0.068 0.000 0.792 201 P CB 0.463 32.223 31.700 0.101 0.000 1.613 202 Q N -1.082 118.768 119.800 0.084 0.000 2.459 202 Q HA 0.381 4.725 4.340 0.007 0.000 0.260 202 Q C 1.075 177.015 176.000 -0.099 0.000 0.828 202 Q CA 0.972 56.814 55.803 0.065 0.000 0.987 202 Q CB 0.923 29.766 28.738 0.175 0.000 1.216 202 Q HN 0.327 nan 8.270 nan 0.000 0.558 203 G N -0.064 108.512 108.800 -0.374 0.000 2.435 203 G HA2 0.450 4.414 3.960 0.007 0.000 0.228 203 G HA3 0.450 4.414 3.960 0.007 0.000 0.228 203 G C -1.576 172.541 174.900 -1.304 0.000 1.198 203 G CA -0.496 44.250 45.100 -0.590 0.000 0.948 203 G HN 0.059 nan 8.290 nan 0.000 0.487 204 R N -0.793 119.051 120.500 -1.093 0.000 2.764 204 R HA 0.696 5.040 4.340 0.007 0.000 0.270 204 R C -1.566 174.350 176.300 -0.640 0.000 1.014 204 R CA -0.933 54.469 56.100 -1.162 0.000 0.904 204 R CB 1.221 31.077 30.300 -0.740 0.000 1.236 204 R HN 0.460 nan 8.270 nan 0.000 0.466 205 L N 1.225 122.186 121.223 -0.437 0.000 2.275 205 L HA 0.470 4.815 4.340 0.007 0.000 0.288 205 L C -0.074 176.794 176.870 -0.002 0.000 1.046 205 L CA -0.397 54.377 54.840 -0.110 0.000 0.805 205 L CB 1.328 43.371 42.059 -0.026 0.000 1.193 205 L HN 0.723 nan 8.230 nan 0.000 0.426 206 E N 3.417 123.660 120.200 0.071 0.000 2.234 206 E HA 0.173 4.528 4.350 0.007 0.000 0.266 206 E C -0.820 175.939 176.600 0.265 0.000 0.877 206 E CA -0.796 55.708 56.400 0.173 0.000 0.758 206 E CB 1.705 31.447 29.700 0.069 0.000 1.170 206 E HN 0.550 nan 8.360 nan 0.000 0.415 207 Q N 4.167 124.195 119.800 0.379 0.000 2.368 207 Q HA -0.101 4.243 4.340 0.007 0.000 0.331 207 Q C -1.176 174.975 176.000 0.251 0.000 1.086 207 Q CA 0.257 56.285 55.803 0.375 0.000 1.031 207 Q CB 0.311 29.257 28.738 0.346 0.000 1.125 207 Q HN 0.517 nan 8.270 nan 0.000 0.389 208 F N 5.337 125.372 119.950 0.141 0.000 2.427 208 F HA 0.346 4.876 4.527 0.005 0.000 0.352 208 F C -0.424 175.434 175.800 0.097 0.000 1.100 208 F CA -0.347 57.717 58.000 0.106 0.000 1.191 208 F CB 0.570 39.625 39.000 0.091 0.000 1.128 208 F HN 0.473 nan 8.300 nan 0.000 0.533 209 I N 7.616 128.142 120.570 -0.073 0.000 2.439 209 I HA 0.289 4.464 4.170 0.007 0.000 0.283 209 I C -2.399 173.728 176.117 0.017 0.000 1.023 209 I CA -2.244 59.085 61.300 0.047 0.000 1.100 209 I CB 1.321 39.313 38.000 -0.013 0.000 1.238 209 I HN 0.409 nan 8.210 nan 0.000 0.445 210 P HA 0.007 nan 4.420 nan 0.000 0.255 210 P C -0.445 176.899 177.300 0.074 0.000 1.173 210 P CA 0.525 63.765 63.100 0.234 0.000 0.780 210 P CB 0.274 32.096 31.700 0.203 0.000 0.758 211 S N 2.802 118.514 115.700 0.020 0.000 2.636 211 S HA 0.822 5.296 4.470 0.007 0.000 0.266 211 S C -1.199 173.383 174.600 -0.031 0.000 1.147 211 S CA -1.170 57.016 58.200 -0.024 0.000 0.815 211 S CB 2.178 65.336 63.200 -0.070 0.000 1.119 211 S HN 0.554 nan 8.310 nan 0.000 0.470 212 R N -1.251 119.231 120.500 -0.031 0.000 2.680 212 R HA 0.834 5.179 4.340 0.007 0.000 0.269 212 R C -0.320 175.960 176.300 -0.034 0.000 1.026 212 R CA -0.851 55.232 56.100 -0.029 0.000 0.889 212 R CB 0.605 30.898 30.300 -0.012 0.000 1.241 212 R HN 1.022 nan 8.270 nan 0.000 0.463 213 R N 2.132 122.611 120.500 -0.034 0.000 2.698 213 R HA 0.306 4.650 4.340 0.007 0.000 0.266 213 R C 0.306 176.590 176.300 -0.027 0.000 1.026 213 R CA 0.272 56.354 56.100 -0.031 0.000 1.102 213 R CB -0.401 29.886 30.300 -0.023 0.000 0.978 213 R HN 0.712 nan 8.270 nan 0.000 0.436 214 L N 0.642 121.848 121.223 -0.029 0.000 2.307 214 L HA 0.646 4.991 4.340 0.007 0.000 0.284 214 L C -0.805 176.042 176.870 -0.039 0.000 1.023 214 L CA -1.074 53.745 54.840 -0.034 0.000 0.810 214 L CB 2.022 44.059 42.059 -0.037 0.000 1.231 214 L HN 0.885 nan 8.230 nan 0.000 0.423 215 D N 1.232 121.603 120.400 -0.048 0.000 2.329 215 D HA 0.187 4.831 4.640 0.007 0.000 0.246 215 D C 0.964 177.215 176.300 -0.083 0.000 1.111 215 D CA -0.409 53.562 54.000 -0.050 0.000 0.941 215 D CB 1.156 41.928 40.800 -0.047 0.000 1.169 215 D HN 0.635 nan 8.370 nan 0.000 0.441 216 T N 0.370 114.876 114.554 -0.081 0.000 2.822 216 T HA -0.200 4.154 4.350 0.007 0.000 0.270 216 T C 1.134 175.712 174.700 -0.204 0.000 1.064 216 T CA 1.682 63.705 62.100 -0.128 0.000 1.131 216 T CB -0.313 68.498 68.868 -0.095 0.000 0.858 216 T HN 0.557 nan 8.240 nan 0.000 0.483 217 E N 0.661 120.766 120.200 -0.159 0.000 2.371 217 E HA -0.018 4.337 4.350 0.007 0.000 0.194 217 E C 2.047 178.519 176.600 -0.212 0.000 1.012 217 E CA 0.471 56.766 56.400 -0.175 0.000 0.860 217 E CB 0.014 29.647 29.700 -0.111 0.000 0.811 217 E HN 0.610 nan 8.360 nan 0.000 0.502 218 E N 0.397 120.482 120.200 -0.193 0.000 2.371 218 E HA -0.039 4.315 4.350 0.007 0.000 0.194 218 E C 1.687 178.135 176.600 -0.253 0.000 1.012 218 E CA 0.229 56.522 56.400 -0.177 0.000 0.860 218 E CB 0.101 29.734 29.700 -0.113 0.000 0.811 218 E HN 0.272 nan 8.360 nan 0.000 0.502 219 L N 1.039 122.022 121.223 -0.400 0.000 2.141 219 L HA -0.141 4.204 4.340 0.007 0.000 0.209 219 L C 2.501 178.922 176.870 -0.748 0.000 1.094 219 L CA 1.271 55.793 54.840 -0.530 0.000 0.763 219 L CB -0.515 41.073 42.059 -0.785 0.000 0.908 219 L HN 0.193 nan 8.230 nan 0.000 0.437 220 S N -0.468 114.660 115.700 -0.954 0.000 2.515 220 S HA 0.031 4.506 4.470 0.007 0.000 0.231 220 S C 0.875 175.336 174.600 -0.233 0.000 0.987 220 S CA -0.141 57.617 58.200 -0.736 0.000 0.936 220 S CB -0.676 62.200 63.200 -0.539 0.000 0.766 220 S HN 0.211 nan 8.310 nan 0.000 0.528 221 L N 2.004 123.111 121.223 -0.193 0.000 2.514 221 L HA 0.140 4.484 4.340 0.007 0.000 0.280 221 L C -1.383 175.458 176.870 -0.047 0.000 1.223 221 L CA -1.345 53.437 54.840 -0.097 0.000 0.864 221 L CB 0.213 42.224 42.059 -0.081 0.000 1.118 221 L HN 0.044 nan 8.230 nan 0.000 0.494 222 P HA -0.145 nan 4.420 nan 0.000 0.218 222 P C 0.901 178.211 177.300 0.016 0.000 1.149 222 P CA 0.864 63.924 63.100 -0.067 0.000 0.817 222 P CB 0.253 31.894 31.700 -0.099 0.000 0.785 223 D N -0.539 119.866 120.400 0.008 0.000 2.084 223 D HA -0.137 4.508 4.640 0.007 0.000 0.194 223 D C 1.741 178.063 176.300 0.038 0.000 0.990 223 D CA 1.257 55.271 54.000 0.022 0.000 0.826 223 D CB -0.570 40.233 40.800 0.004 0.000 0.971 223 D HN 0.044 nan 8.370 nan 0.000 0.453 224 I N -0.504 120.081 120.570 0.026 0.000 2.400 224 I HA -0.129 4.046 4.170 0.007 0.000 0.248 224 I C 2.475 178.649 176.117 0.095 0.000 1.109 224 I CA 0.367 61.687 61.300 0.034 0.000 1.425 224 I CB -0.269 37.728 38.000 -0.005 0.000 1.094 224 I HN 0.023 nan 8.210 nan 0.000 0.425 225 S N 0.724 116.511 115.700 0.145 0.000 2.365 225 S HA -0.292 4.182 4.470 0.007 0.000 0.221 225 S C 2.297 177.068 174.600 0.285 0.000 1.037 225 S CA 1.879 60.274 58.200 0.325 0.000 1.060 225 S CB -0.422 63.010 63.200 0.386 0.000 0.974 225 S HN 0.475 nan 8.310 nan 0.000 0.427 226 A N 1.034 123.991 122.820 0.228 0.000 1.870 226 A HA -0.282 4.042 4.320 0.007 0.000 0.219 226 A C 2.033 179.620 177.584 0.005 0.000 1.224 226 A CA 2.504 54.612 52.037 0.118 0.000 0.650 226 A CB -1.460 17.641 19.000 0.168 0.000 0.836 226 A HN 0.787 nan 8.150 nan 0.000 0.454 227 E N -0.409 119.810 120.200 0.032 0.000 2.086 227 E HA -0.248 4.107 4.350 0.007 0.000 0.205 227 E C 1.878 178.464 176.600 -0.024 0.000 1.027 227 E CA 1.895 58.296 56.400 0.001 0.000 0.830 227 E CB -0.335 29.373 29.700 0.013 0.000 0.751 227 E HN 0.659 nan 8.360 nan 0.000 0.456 228 I N 0.712 121.288 120.570 0.010 0.000 2.118 228 I HA -0.351 3.823 4.170 0.007 0.000 0.241 228 I C 2.601 178.663 176.117 -0.093 0.000 1.070 228 I CA 1.264 62.558 61.300 -0.010 0.000 1.327 228 I CB -0.488 37.553 38.000 0.068 0.000 1.034 228 I HN 0.276 nan 8.210 nan 0.000 0.405 229 A N 1.237 123.891 122.820 -0.276 0.000 1.917 229 A HA -0.285 4.039 4.320 0.007 0.000 0.219 229 A C 2.161 179.579 177.584 -0.278 0.000 1.182 229 A CA 2.350 53.929 52.037 -0.763 0.000 0.633 229 A CB -0.820 17.380 19.000 -1.332 0.000 0.819 229 A HN 0.698 nan 8.150 nan 0.000 0.448 230 E N -0.543 119.535 120.200 -0.202 0.000 2.158 230 E HA -0.088 4.266 4.350 0.007 0.000 0.191 230 E C 1.910 178.449 176.600 -0.102 0.000 0.982 230 E CA 1.162 57.468 56.400 -0.158 0.000 0.823 230 E CB -0.202 29.425 29.700 -0.121 0.000 0.766 230 E HN 0.557 nan 8.360 nan 0.000 0.468 231 K N 0.226 120.584 120.400 -0.070 0.000 2.097 231 K HA 0.010 4.335 4.320 0.007 0.000 0.205 231 K C 2.086 178.681 176.600 -0.008 0.000 1.050 231 K CA 1.347 57.623 56.287 -0.019 0.000 0.938 231 K CB -0.048 32.446 32.500 -0.009 0.000 0.718 231 K HN 0.172 nan 8.250 nan 0.000 0.442 232 M N -0.402 119.147 119.600 -0.085 0.000 2.319 232 M HA -0.084 4.400 4.480 0.007 0.000 0.265 232 M C 1.901 178.044 176.300 -0.262 0.000 1.068 232 M CA 1.129 56.316 55.300 -0.189 0.000 1.118 232 M CB 0.054 32.533 32.600 -0.201 0.000 1.395 232 M HN 0.216 nan 8.290 nan 0.000 0.435 233 A N -0.386 122.352 122.820 -0.138 0.000 1.898 233 A HA -0.131 4.194 4.320 0.007 0.000 0.216 233 A C 1.989 179.592 177.584 0.033 0.000 1.181 233 A CA 2.136 54.019 52.037 -0.257 0.000 0.620 233 A CB -1.075 17.557 19.000 -0.614 0.000 0.819 233 A HN 0.490 nan 8.150 nan 0.000 0.442 234 T N -1.046 113.520 114.554 0.021 0.000 2.788 234 T HA -0.089 4.265 4.350 0.007 0.000 0.268 234 T C 1.579 176.361 174.700 0.136 0.000 1.044 234 T CA 1.448 63.585 62.100 0.063 0.000 1.139 234 T CB -0.335 68.563 68.868 0.050 0.000 0.867 234 T HN 0.436 nan 8.240 nan 0.000 0.454 235 F N 1.344 121.305 119.950 0.019 0.000 2.098 235 F HA -0.042 4.488 4.527 0.006 0.000 0.294 235 F C 2.418 178.350 175.800 0.220 0.000 1.107 235 F CA 1.348 59.404 58.000 0.093 0.000 1.234 235 F CB -0.361 38.679 39.000 0.067 0.000 1.002 235 F HN 0.305 nan 8.300 nan 0.000 0.472 236 H N -1.331 117.966 119.070 0.378 0.000 2.422 236 H HA -0.126 4.435 4.556 0.008 0.000 0.298 236 H C 2.401 177.903 175.328 0.290 0.000 1.098 236 H CA 0.424 56.659 56.048 0.311 0.000 1.315 236 H CB -0.589 29.353 29.762 0.299 0.000 1.382 236 H HN 0.461 nan 8.280 nan 0.000 0.523 237 G N 0.927 109.939 108.800 0.354 0.000 2.432 237 G HA2 -0.172 3.792 3.960 0.007 0.000 0.219 237 G HA3 -0.172 3.792 3.960 0.007 0.000 0.219 237 G C 0.773 175.691 174.900 0.030 0.000 1.135 237 G CA 0.152 45.333 45.100 0.133 0.000 0.767 237 G HN 0.178 nan 8.290 nan 0.000 0.550 238 M N 0.521 120.111 119.600 -0.016 0.000 2.250 238 M HA 0.216 4.700 4.480 0.007 0.000 0.325 238 M C -0.194 176.033 176.300 -0.122 0.000 1.084 238 M CA 0.399 55.618 55.300 -0.135 0.000 1.161 238 M CB 0.672 33.101 32.600 -0.285 0.000 1.481 238 M HN -0.156 nan 8.290 nan 0.000 0.449 239 K N 3.769 124.081 120.400 -0.147 0.000 2.358 239 K HA 0.642 4.966 4.320 0.007 0.000 0.260 239 K C -0.923 175.549 176.600 -0.213 0.000 0.956 239 K CA 0.007 56.242 56.287 -0.086 0.000 0.834 239 K CB 1.732 34.193 32.500 -0.064 0.000 1.102 239 K HN 0.717 nan 8.250 nan 0.000 0.431 240 M N 2.938 122.422 119.600 -0.195 0.000 2.619 240 M HA 0.328 4.812 4.480 0.007 0.000 0.297 240 M C -2.025 173.982 176.300 -0.487 0.000 1.229 240 M CA -1.845 53.161 55.300 -0.489 0.000 0.860 240 M CB 2.772 34.813 32.600 -0.932 0.000 1.741 240 M HN 0.142 nan 8.290 nan 0.000 0.462 241 P HA 0.191 nan 4.420 nan 0.000 0.243 241 P C -1.203 175.819 177.300 -0.463 0.000 1.668 241 P CA 0.376 63.130 63.100 -0.577 0.000 0.898 241 P CB -0.566 30.813 31.700 -0.535 0.000 1.637 242 F N -0.498 119.429 119.950 -0.038 0.000 2.575 242 F HA 0.325 4.856 4.527 0.007 0.000 0.330 242 F C 1.084 176.868 175.800 -0.025 0.000 1.056 242 F CA -2.420 55.599 58.000 0.032 0.000 0.964 242 F CB 0.297 39.393 39.000 0.160 0.000 1.258 242 F HN -0.142 nan 8.300 nan 0.000 0.484 243 N N 1.266 120.099 118.700 0.222 0.000 2.411 243 N HA -0.043 4.701 4.740 0.007 0.000 0.261 243 N C 0.249 175.732 175.510 -0.044 0.000 1.248 243 N CA 0.222 53.307 53.050 0.059 0.000 0.885 243 N CB 0.564 39.100 38.487 0.082 0.000 1.062 243 N HN 0.615 nan 8.380 nan 0.000 0.471 244 K N 1.617 121.891 120.400 -0.209 0.000 2.367 244 K HA 0.032 4.356 4.320 0.007 0.000 0.194 244 K C -0.330 176.185 176.600 -0.141 0.000 1.027 244 K CA -0.032 56.029 56.287 -0.377 0.000 1.075 244 K CB 0.296 32.492 32.500 -0.506 0.000 0.845 244 K HN 0.560 nan 8.250 nan 0.000 0.529 245 E N 2.527 122.690 120.200 -0.062 0.000 2.415 245 E HA -0.020 4.334 4.350 0.007 0.000 0.260 245 E C -2.274 174.327 176.600 0.002 0.000 1.016 245 E CA -1.919 54.468 56.400 -0.022 0.000 0.924 245 E CB 0.606 30.305 29.700 -0.001 0.000 0.961 245 E HN -0.022 nan 8.360 nan 0.000 0.459 246 P HA -0.006 nan 4.420 nan 0.000 0.235 246 P C -0.817 176.487 177.300 0.007 0.000 1.765 246 P CA -0.009 63.042 63.100 -0.080 0.000 1.034 246 P CB 0.198 31.752 31.700 -0.243 0.000 1.984 247 K N -0.598 119.843 120.400 0.069 0.000 2.168 247 K HA -0.032 4.292 4.320 0.007 0.000 0.201 247 K C 1.822 178.494 176.600 0.120 0.000 1.049 247 K CA 0.264 56.603 56.287 0.088 0.000 0.974 247 K CB -1.215 31.323 32.500 0.064 0.000 0.792 247 K HN 0.093 nan 8.250 nan 0.000 0.463 248 W N 1.620 122.879 121.300 -0.069 0.000 2.274 248 W HA -0.309 4.356 4.660 0.008 0.000 0.314 248 W C 1.720 178.121 176.519 -0.196 0.000 1.254 248 W CA 2.101 59.371 57.345 -0.125 0.000 1.265 248 W CB -0.320 29.062 29.460 -0.131 0.000 1.141 248 W HN 0.202 nan 8.180 nan 0.000 0.505 249 L N -0.780 120.534 121.223 0.152 0.000 1.993 249 L HA -0.033 4.312 4.340 0.007 0.000 0.206 249 L C 2.126 178.813 176.870 -0.305 0.000 1.074 249 L CA 2.051 56.833 54.840 -0.096 0.000 0.746 249 L CB -1.252 40.908 42.059 0.169 0.000 0.896 249 L HN -0.012 nan 8.230 nan 0.000 0.435 250 F N -0.728 119.170 119.950 -0.086 0.000 2.789 250 F HA 0.198 4.729 4.527 0.007 0.000 0.300 250 F C 2.157 177.873 175.800 -0.140 0.000 1.132 250 F CA 0.548 58.489 58.000 -0.099 0.000 1.404 250 F CB -0.351 38.633 39.000 -0.027 0.000 1.114 250 F HN 0.183 nan 8.300 nan 0.000 0.584 251 G N -0.700 108.081 108.800 -0.031 0.000 2.396 251 G HA2 -0.136 3.828 3.960 0.007 0.000 0.214 251 G HA3 -0.136 3.828 3.960 0.007 0.000 0.214 251 G C 1.737 176.469 174.900 -0.279 0.000 1.166 251 G CA 1.133 46.168 45.100 -0.108 0.000 0.793 251 G HN 0.198 nan 8.290 nan 0.000 0.533 252 T N 1.320 115.579 114.554 -0.492 0.000 2.701 252 T HA -0.044 4.310 4.350 0.007 0.000 0.263 252 T C 2.547 176.778 174.700 -0.781 0.000 1.040 252 T CA 1.119 62.735 62.100 -0.807 0.000 1.147 252 T CB -0.233 67.942 68.868 -1.156 0.000 0.865 252 T HN 0.095 nan 8.240 nan 0.000 0.426 253 M N 0.731 119.996 119.600 -0.558 0.000 2.106 253 M HA -0.173 4.311 4.480 0.007 0.000 0.259 253 M C 2.465 178.694 176.300 -0.119 0.000 1.068 253 M CA 1.711 56.831 55.300 -0.300 0.000 1.100 253 M CB -0.395 32.014 32.600 -0.320 0.000 1.351 253 M HN 0.200 nan 8.290 nan 0.000 0.404 254 E N 1.053 121.190 120.200 -0.105 0.000 2.077 254 E HA -0.173 4.182 4.350 0.007 0.000 0.193 254 E C 2.086 178.665 176.600 -0.036 0.000 0.989 254 E CA 2.589 58.977 56.400 -0.019 0.000 0.800 254 E CB -0.174 29.532 29.700 0.010 0.000 0.746 254 E HN 0.373 nan 8.360 nan 0.000 0.452 255 K N -0.069 120.256 120.400 -0.125 0.000 2.063 255 K HA -0.172 4.152 4.320 0.007 0.000 0.208 255 K C 2.200 178.827 176.600 0.045 0.000 1.048 255 K CA 1.760 57.993 56.287 -0.091 0.000 0.928 255 K CB -1.294 31.090 32.500 -0.193 0.000 0.713 255 K HN 0.271 nan 8.250 nan 0.000 0.442 256 Y N 0.397 120.663 120.300 -0.056 0.000 2.263 256 Y HA 0.040 4.595 4.550 0.007 0.000 0.292 256 Y C 2.292 178.179 175.900 -0.023 0.000 1.130 256 Y CA 0.156 58.228 58.100 -0.047 0.000 1.179 256 Y CB -0.698 37.727 38.460 -0.059 0.000 0.998 256 Y HN 0.126 nan 8.280 nan 0.000 0.532 257 L N 0.720 122.041 121.223 0.164 0.000 2.017 257 L HA -0.280 4.064 4.340 0.007 0.000 0.208 257 L C 2.425 179.339 176.870 0.073 0.000 1.073 257 L CA 2.635 57.543 54.840 0.114 0.000 0.745 257 L CB -0.986 41.157 42.059 0.140 0.000 0.894 257 L HN 0.281 nan 8.230 nan 0.000 0.432 258 K N -0.180 120.259 120.400 0.065 0.000 1.987 258 K HA -0.243 4.081 4.320 0.007 0.000 0.216 258 K C 1.884 178.507 176.600 0.039 0.000 1.051 258 K CA 1.718 58.031 56.287 0.043 0.000 0.942 258 K CB -1.173 31.347 32.500 0.033 0.000 0.722 258 K HN 0.436 nan 8.250 nan 0.000 0.444 259 E N 0.386 120.619 120.200 0.056 0.000 2.108 259 E HA -0.173 4.181 4.350 0.007 0.000 0.203 259 E C 2.141 178.748 176.600 0.010 0.000 1.022 259 E CA 1.623 58.047 56.400 0.039 0.000 0.823 259 E CB -0.705 29.035 29.700 0.066 0.000 0.744 259 E HN 0.307 nan 8.360 nan 0.000 0.456 260 V N 1.230 121.150 119.914 0.009 0.000 2.317 260 V HA -0.247 3.878 4.120 0.007 0.000 0.251 260 V C 1.794 177.880 176.094 -0.014 0.000 1.065 260 V CA 1.341 63.631 62.300 -0.016 0.000 1.049 260 V CB -0.399 31.412 31.823 -0.020 0.000 0.651 260 V HN 0.088 nan 8.190 nan 0.000 0.450 270 R N 2.283 122.812 120.500 0.049 0.000 2.064 270 R HA 0.388 4.732 4.340 0.007 0.000 0.228 270 R C 2.231 178.566 176.300 0.059 0.000 1.144 270 R CA 1.779 57.918 56.100 0.065 0.000 0.932 270 R CB -2.052 28.287 30.300 0.064 0.000 0.833 270 R HN 0.613 nan 8.270 nan 0.000 0.429 271 I N 1.626 122.223 120.570 0.045 0.000 2.147 271 I HA -0.348 3.826 4.170 0.007 0.000 0.245 271 I C 3.179 179.330 176.117 0.056 0.000 1.059 271 I CA 2.873 64.201 61.300 0.046 0.000 1.320 271 I CB -0.872 37.142 38.000 0.024 0.000 1.021 271 I HN 0.578 nan 8.210 nan 0.000 0.415 272 K N 1.341 121.760 120.400 0.032 0.000 1.978 272 K HA -0.230 4.095 4.320 0.007 0.000 0.214 272 K C 2.148 178.791 176.600 0.070 0.000 1.049 272 K CA 2.119 58.422 56.287 0.026 0.000 0.939 272 K CB -1.081 31.424 32.500 0.008 0.000 0.721 272 K HN 0.364 nan 8.250 nan 0.000 0.441 273 K N -0.183 120.261 120.400 0.072 0.000 2.113 273 K HA -0.103 4.221 4.320 0.007 0.000 0.208 273 K C 2.154 178.809 176.600 0.091 0.000 1.047 273 K CA 1.467 57.807 56.287 0.087 0.000 0.928 273 K CB -0.319 32.242 32.500 0.102 0.000 0.716 273 K HN 0.267 nan 8.250 nan 0.000 0.446 274 L N 0.709 121.983 121.223 0.086 0.000 2.046 274 L HA -0.210 4.135 4.340 0.007 0.000 0.208 274 L C 2.139 179.033 176.870 0.040 0.000 1.077 274 L CA 1.900 56.774 54.840 0.057 0.000 0.747 274 L CB -0.708 41.380 42.059 0.049 0.000 0.896 274 L HN 0.377 nan 8.230 nan 0.000 0.432 275 H N -0.215 118.846 119.070 -0.016 0.000 2.290 275 H HA -0.189 4.371 4.556 0.007 0.000 0.298 275 H C 2.198 177.493 175.328 -0.055 0.000 1.087 275 H CA 1.978 58.005 56.048 -0.034 0.000 1.291 275 H CB 0.239 29.982 29.762 -0.031 0.000 1.369 275 H HN 0.259 nan 8.280 nan 0.000 0.492 276 K N 0.887 121.330 120.400 0.072 0.000 2.152 276 K HA -0.144 4.180 4.320 0.007 0.000 0.206 276 K C 2.409 178.980 176.600 -0.048 0.000 1.048 276 K CA 0.870 57.141 56.287 -0.026 0.000 0.933 276 K CB -0.209 32.296 32.500 0.007 0.000 0.721 276 K HN 0.252 nan 8.250 nan 0.000 0.447 277 L N 0.383 121.622 121.223 0.026 0.000 2.044 277 L HA -0.149 4.195 4.340 0.007 0.000 0.205 277 L C 2.348 179.192 176.870 -0.043 0.000 1.075 277 L CA 0.843 55.704 54.840 0.036 0.000 0.747 277 L CB -0.236 41.772 42.059 -0.084 0.000 0.903 277 L HN 0.110 nan 8.230 nan 0.000 0.435 278 L N -0.629 120.520 121.223 -0.122 0.000 2.291 278 L HA -0.121 4.223 4.340 0.007 0.000 0.214 278 L C 2.660 179.442 176.870 -0.147 0.000 1.120 278 L CA 0.958 55.703 54.840 -0.158 0.000 0.799 278 L CB -0.445 41.478 42.059 -0.226 0.000 0.925 278 L HN 0.352 nan 8.230 nan 0.000 0.446 279 S N -1.487 114.106 115.700 -0.178 0.000 2.474 279 S HA -0.184 4.291 4.470 0.007 0.000 0.235 279 S C 1.748 176.234 174.600 -0.189 0.000 0.997 279 S CA 0.612 58.698 58.200 -0.191 0.000 0.949 279 S CB -0.618 62.457 63.200 -0.208 0.000 0.766 279 S HN 0.376 nan 8.310 nan 0.000 0.517 280 Y N 2.182 122.400 120.300 -0.137 0.000 2.574 280 Y HA 0.117 4.671 4.550 0.008 0.000 0.294 280 Y C 1.228 177.135 175.900 0.012 0.000 1.142 280 Y CA 0.344 58.365 58.100 -0.132 0.000 1.314 280 Y CB -0.524 37.864 38.460 -0.120 0.000 0.991 280 Y HN 0.333 nan 8.280 nan 0.000 0.555 281 N N -0.136 118.641 118.700 0.128 0.000 2.729 281 N HA -0.199 4.545 4.740 0.007 0.000 0.259 281 N C 0.248 175.867 175.510 0.182 0.000 1.119 281 N CA 0.367 53.487 53.050 0.117 0.000 0.679 281 N CB -1.290 37.264 38.487 0.111 0.000 0.892 281 N HN 0.395 nan 8.380 nan 0.000 0.558 282 L N 0.658 121.962 121.223 0.136 0.000 2.046 282 L HA -0.062 4.282 4.340 0.007 0.000 0.208 282 L C -0.508 176.522 176.870 0.267 0.000 1.077 282 L CA 1.338 56.310 54.840 0.220 0.000 0.747 282 L CB -1.028 41.045 42.059 0.023 0.000 0.896 282 L HN 0.320 nan 8.230 nan 0.000 0.432 283 P HA -0.224 nan 4.420 nan 0.000 0.215 283 P C 1.956 179.317 177.300 0.102 0.000 1.157 283 P CA 1.418 64.591 63.100 0.122 0.000 0.868 283 P CB 0.068 31.812 31.700 0.074 0.000 0.788 284 L N -0.207 121.076 121.223 0.101 0.000 1.955 284 L HA -0.231 4.113 4.340 0.007 0.000 0.213 284 L C 2.404 179.320 176.870 0.078 0.000 1.072 284 L CA 2.130 57.021 54.840 0.084 0.000 0.755 284 L CB -0.944 41.172 42.059 0.095 0.000 0.888 284 L HN -0.063 nan 8.230 nan 0.000 0.432 285 E N 0.146 120.426 120.200 0.133 0.000 2.147 285 E HA -0.308 4.046 4.350 0.007 0.000 0.199 285 E C 1.968 178.462 176.600 -0.175 0.000 1.005 285 E CA 1.775 58.228 56.400 0.088 0.000 0.810 285 E CB -0.506 29.345 29.700 0.251 0.000 0.736 285 E HN 0.458 nan 8.360 nan 0.000 0.460 286 L N 0.341 121.425 121.223 -0.232 0.000 2.083 286 L HA -0.144 4.201 4.340 0.007 0.000 0.209 286 L C 1.792 178.591 176.870 -0.118 0.000 1.083 286 L CA 1.907 56.500 54.840 -0.412 0.000 0.752 286 L CB -0.186 41.810 42.059 -0.104 0.000 0.899 286 L HN -0.001 nan 8.230 nan 0.000 0.433 287 E N -0.553 119.628 120.200 -0.033 0.000 2.230 287 E HA -0.090 4.265 4.350 0.007 0.000 0.192 287 E C 1.933 178.519 176.600 -0.024 0.000 0.987 287 E CA 0.591 56.986 56.400 -0.009 0.000 0.841 287 E CB -0.176 29.524 29.700 0.001 0.000 0.783 287 E HN 0.528 nan 8.360 nan 0.000 0.481 288 N N -0.362 118.326 118.700 -0.020 0.000 2.149 288 N HA -0.144 4.600 4.740 0.007 0.000 0.188 288 N C 1.399 176.892 175.510 -0.028 0.000 1.019 288 N CA 0.687 53.732 53.050 -0.008 0.000 0.857 288 N CB 0.008 38.513 38.487 0.031 0.000 0.997 288 N HN 0.091 nan 8.380 nan 0.000 0.426 289 L N 0.710 121.904 121.223 -0.048 0.000 2.049 289 L HA 0.084 4.428 4.340 0.007 0.000 0.203 289 L C 2.305 179.197 176.870 0.037 0.000 1.074 289 L CA 1.270 56.095 54.840 -0.025 0.000 0.749 289 L CB -0.656 41.330 42.059 -0.122 0.000 0.907 289 L HN 0.060 nan 8.230 nan 0.000 0.439 290 R N -0.925 119.632 120.500 0.094 0.000 2.134 290 R HA -0.271 4.074 4.340 0.007 0.000 0.248 290 R C 2.481 178.639 176.300 -0.238 0.000 1.143 290 R CA 2.127 58.083 56.100 -0.241 0.000 0.957 290 R CB -0.689 29.458 30.300 -0.256 0.000 0.867 290 R HN 0.514 nan 8.270 nan 0.000 0.441 291 S N 0.156 115.778 115.700 -0.130 0.000 2.359 291 S HA -0.170 4.305 4.470 0.007 0.000 0.222 291 S C 1.920 176.455 174.600 -0.108 0.000 1.038 291 S CA 1.495 59.632 58.200 -0.106 0.000 1.051 291 S CB -0.492 62.669 63.200 -0.064 0.000 0.944 291 S HN 0.468 nan 8.310 nan 0.000 0.433 292 L N 0.994 122.159 121.223 -0.096 0.000 2.012 292 L HA -0.030 4.314 4.340 0.007 0.000 0.210 292 L C 2.258 179.038 176.870 -0.150 0.000 1.073 292 L CA 1.932 56.710 54.840 -0.103 0.000 0.748 292 L CB -0.901 41.101 42.059 -0.096 0.000 0.891 292 L HN 0.461 nan 8.230 nan 0.000 0.431 293 L N -0.560 120.538 121.223 -0.209 0.000 2.240 293 L HA -0.137 4.207 4.340 0.007 0.000 0.211 293 L C 2.340 179.060 176.870 -0.250 0.000 1.106 293 L CA 0.636 55.270 54.840 -0.344 0.000 0.793 293 L CB -0.300 41.466 42.059 -0.488 0.000 0.927 293 L HN 0.319 nan 8.230 nan 0.000 0.446 294 E N -0.378 119.687 120.200 -0.225 0.000 2.347 294 E HA -0.106 4.248 4.350 0.007 0.000 0.196 294 E C 1.940 178.483 176.600 -0.095 0.000 1.008 294 E CA 0.681 56.978 56.400 -0.173 0.000 0.852 294 E CB 0.202 29.790 29.700 -0.187 0.000 0.783 294 E HN 0.317 nan 8.360 nan 0.000 0.505 295 S N -0.085 115.565 115.700 -0.083 0.000 2.558 295 S HA 0.014 4.488 4.470 0.007 0.000 0.217 295 S C 0.481 175.073 174.600 -0.014 0.000 0.975 295 S CA 0.315 58.490 58.200 -0.041 0.000 0.912 295 S CB 0.546 63.723 63.200 -0.039 0.000 0.776 295 S HN 0.058 nan 8.310 nan 0.000 0.526 296 T N 4.853 119.400 114.554 -0.012 0.000 2.929 296 T HA 0.288 4.642 4.350 0.007 0.000 0.331 296 T C -2.694 172.078 174.700 0.121 0.000 1.120 296 T CA -1.495 60.645 62.100 0.068 0.000 0.973 296 T CB 0.976 69.905 68.868 0.103 0.000 1.036 296 T HN 0.075 nan 8.240 nan 0.000 0.502 297 P HA 0.163 nan 4.420 nan 0.000 0.264 297 P C -0.428 176.930 177.300 0.097 0.000 1.183 297 P CA 0.050 63.204 63.100 0.091 0.000 0.763 297 P CB 0.641 32.389 31.700 0.080 0.000 0.807 298 S N 3.081 118.835 115.700 0.090 0.000 2.689 298 S HA 0.437 4.912 4.470 0.007 0.000 0.274 298 S C -2.884 171.800 174.600 0.139 0.000 1.176 298 S CA -1.367 56.846 58.200 0.021 0.000 1.014 298 S CB 0.894 63.928 63.200 -0.277 0.000 1.071 298 S HN 0.207 nan 8.310 nan 0.000 0.478 299 P HA 0.116 nan 4.420 nan 0.000 0.267 299 P C -0.629 176.736 177.300 0.109 0.000 1.200 299 P CA -0.260 62.921 63.100 0.136 0.000 0.772 299 P CB 0.422 32.225 31.700 0.172 0.000 0.855 300 V N 3.979 123.960 119.914 0.112 0.000 2.385 300 V HA 0.271 4.395 4.120 0.007 0.000 0.269 300 V C 0.736 176.906 176.094 0.127 0.000 1.043 300 V CA -0.093 62.240 62.300 0.056 0.000 0.906 300 V CB 0.856 32.704 31.823 0.041 0.000 0.995 300 V HN 0.496 nan 8.190 nan 0.000 0.467 301 V N 2.428 122.360 119.914 0.030 0.000 3.114 301 V HA 0.608 4.732 4.120 0.007 0.000 0.308 301 V C -0.649 175.308 176.094 -0.228 0.000 1.168 301 V CA -1.206 61.097 62.300 0.005 0.000 1.015 301 V CB 1.936 33.767 31.823 0.012 0.000 1.050 301 V HN 0.503 nan 8.190 nan 0.000 0.433 302 F N 3.101 122.648 119.950 -0.672 0.000 2.518 302 F HA 0.454 4.985 4.527 0.007 0.000 0.375 302 F C 0.505 176.230 175.800 -0.124 0.000 1.097 302 F CA -0.164 57.374 58.000 -0.769 0.000 1.108 302 F CB -0.508 37.953 39.000 -0.899 0.000 1.078 302 F HN 0.729 nan 8.300 nan 0.000 0.564 303 C N 6.104 125.141 119.300 -0.438 0.000 2.382 303 C HA 0.140 4.605 4.460 0.007 0.000 0.363 303 C C 1.939 176.855 174.990 -0.124 0.000 1.213 303 C CA -0.538 58.400 59.018 -0.133 0.000 2.363 303 C CB 1.023 28.642 27.740 -0.202 0.000 2.397 303 C HN 0.860 nan 8.230 nan 0.000 0.573 304 H N 1.407 120.403 119.070 -0.123 0.000 2.448 304 H HA -0.030 4.530 4.556 0.007 0.000 0.292 304 H C 1.011 176.283 175.328 -0.093 0.000 1.035 304 H CA 1.769 57.680 56.048 -0.228 0.000 1.349 304 H CB 0.114 29.551 29.762 -0.542 0.000 1.425 304 H HN 0.790 nan 8.280 nan 0.000 0.539 305 N N 0.450 119.251 118.700 0.167 0.000 2.929 305 N HA -0.228 4.516 4.740 0.007 0.000 0.234 305 N C -0.287 175.525 175.510 0.503 0.000 0.908 305 N CA 1.698 54.906 53.050 0.263 0.000 0.993 305 N CB -1.337 37.050 38.487 -0.167 0.000 1.075 305 N HN 0.522 nan 8.380 nan 0.000 0.603 306 D N -0.300 120.440 120.400 0.566 0.000 2.865 306 D HA 0.226 4.870 4.640 0.007 0.000 0.347 306 D C -0.588 175.713 176.300 0.002 0.000 1.498 306 D CA -0.357 53.852 54.000 0.348 0.000 0.787 306 D CB -0.428 40.659 40.800 0.479 0.000 1.190 306 D HN 0.271 nan 8.370 nan 0.000 0.445 307 C N 2.576 121.766 119.300 -0.183 0.000 3.506 307 C HA 0.280 4.744 4.460 0.007 0.000 0.578 307 C C 0.326 175.270 174.990 -0.077 0.000 1.153 307 C CA -0.222 58.549 59.018 -0.412 0.000 1.248 307 C CB -2.494 25.012 27.740 -0.389 0.000 1.532 307 C HN 0.334 nan 8.230 nan 0.000 0.646 308 Q N 0.779 120.542 119.800 -0.062 0.000 2.194 308 Q HA 0.385 4.729 4.340 0.007 0.000 0.245 308 Q C 1.260 177.281 176.000 0.034 0.000 0.993 308 Q CA -0.534 55.301 55.803 0.054 0.000 0.930 308 Q CB 0.459 29.239 28.738 0.070 0.000 1.238 308 Q HN 0.415 nan 8.270 nan 0.000 0.486 309 E N 0.655 120.895 120.200 0.066 0.000 2.147 309 E HA -0.244 4.110 4.350 0.007 0.000 0.199 309 E C 1.250 177.856 176.600 0.010 0.000 1.005 309 E CA 1.974 58.390 56.400 0.027 0.000 0.810 309 E CB -0.885 28.817 29.700 0.003 0.000 0.736 309 E HN 0.861 nan 8.360 nan 0.000 0.460 310 G N 0.459 109.277 108.800 0.031 0.000 2.848 310 G HA2 -0.133 3.832 3.960 0.007 0.000 0.208 310 G HA3 -0.133 3.832 3.960 0.007 0.000 0.208 310 G C 1.132 176.008 174.900 -0.040 0.000 1.152 310 G CA 0.182 45.284 45.100 0.004 0.000 0.789 310 G HN 0.162 nan 8.290 nan 0.000 0.531 311 N N -0.192 118.472 118.700 -0.061 0.000 2.184 311 N HA 0.202 4.946 4.740 0.007 0.000 0.206 311 N C -0.139 175.306 175.510 -0.107 0.000 1.151 311 N CA -0.104 52.891 53.050 -0.092 0.000 0.878 311 N CB 0.979 39.405 38.487 -0.101 0.000 1.014 311 N HN 0.219 nan 8.380 nan 0.000 0.512 312 I N 1.478 121.998 120.570 -0.083 0.000 2.321 312 I HA 0.219 4.393 4.170 0.007 0.000 0.291 312 I C 0.380 176.467 176.117 -0.049 0.000 0.998 312 I CA -0.351 60.908 61.300 -0.067 0.000 1.227 312 I CB 1.501 39.469 38.000 -0.052 0.000 1.368 312 I HN -0.238 nan 8.210 nan 0.000 0.466 328 L N 6.865 128.116 121.223 0.048 0.000 2.319 328 L HA 0.797 5.141 4.340 0.007 0.000 0.281 328 L C -1.003 175.906 176.870 0.066 0.000 1.005 328 L CA -0.497 54.361 54.840 0.032 0.000 0.828 328 L CB 1.093 43.174 42.059 0.036 0.000 1.227 328 L HN 0.737 nan 8.230 nan 0.000 0.415 329 I N 0.423 120.934 120.570 -0.098 0.000 3.067 329 I HA 0.694 4.869 4.170 0.007 0.000 0.312 329 I C -1.375 174.430 176.117 -0.520 0.000 1.073 329 I CA -0.761 60.350 61.300 -0.315 0.000 1.016 329 I CB 2.022 39.939 38.000 -0.138 0.000 1.227 329 I HN 0.518 nan 8.210 nan 0.000 0.456 330 D N 2.316 122.254 120.400 -0.770 0.000 4.736 330 D HA -0.174 4.471 4.640 0.007 0.000 0.234 330 D C -1.009 174.883 176.300 -0.679 0.000 1.210 330 D CA 0.885 54.555 54.000 -0.551 0.000 1.126 330 D CB -0.935 39.714 40.800 -0.252 0.000 0.669 330 D HN 0.578 nan 8.370 nan 0.000 0.319 331 F N 0.108 119.997 119.950 -0.102 0.000 2.850 331 F HA 0.344 4.875 4.527 0.007 0.000 0.306 331 F C 2.067 177.725 175.800 -0.237 0.000 1.162 331 F CA 0.210 58.068 58.000 -0.238 0.000 1.327 331 F CB -0.394 38.577 39.000 -0.048 0.000 0.953 331 F HN 0.393 nan 8.300 nan 0.000 0.507 332 E N 0.279 120.340 120.200 -0.232 0.000 2.055 332 E HA -0.262 4.092 4.350 0.007 0.000 0.209 332 E C 0.885 177.297 176.600 -0.314 0.000 1.036 332 E CA 2.341 58.499 56.400 -0.403 0.000 0.849 332 E CB -1.436 27.781 29.700 -0.805 0.000 0.767 332 E HN 0.680 nan 8.360 nan 0.000 0.461 333 Y N 0.713 121.053 120.300 0.066 0.000 2.645 333 Y HA 0.472 5.027 4.550 0.007 0.000 0.307 333 Y C 0.701 176.551 175.900 -0.084 0.000 1.151 333 Y CA -0.330 57.854 58.100 0.140 0.000 1.291 333 Y CB 0.055 38.719 38.460 0.341 0.000 1.135 333 Y HN -0.025 nan 8.280 nan 0.000 0.523 334 S N 1.232 116.889 115.700 -0.072 0.000 2.565 334 S HA 0.543 5.018 4.470 0.007 0.000 0.274 334 S C 0.279 174.638 174.600 -0.401 0.000 1.309 334 S CA -0.380 57.641 58.200 -0.298 0.000 1.043 334 S CB 1.016 64.095 63.200 -0.201 0.000 0.939 334 S HN 0.546 nan 8.310 nan 0.000 0.504 335 S N 2.216 117.506 115.700 -0.684 0.000 2.655 335 S HA 0.503 4.978 4.470 0.007 0.000 0.266 335 S C -1.654 172.694 174.600 -0.420 0.000 1.149 335 S CA -0.930 57.030 58.200 -0.400 0.000 0.818 335 S CB 0.063 63.052 63.200 -0.352 0.000 1.130 335 S HN 0.441 nan 8.310 nan 0.000 0.476 336 Y N 2.017 122.311 120.300 -0.009 0.000 2.425 336 Y HA 0.639 5.193 4.550 0.008 0.000 0.331 336 Y C 0.936 176.729 175.900 -0.178 0.000 1.157 336 Y CA 1.215 59.314 58.100 -0.002 0.000 1.372 336 Y CB 0.667 39.184 38.460 0.095 0.000 1.253 336 Y HN 0.901 nan 8.280 nan 0.000 0.536 337 N N 0.638 119.259 118.700 -0.131 0.000 3.127 337 N HA 0.140 4.884 4.740 0.007 0.000 0.239 337 N C -2.018 173.347 175.510 -0.243 0.000 1.407 337 N CA -1.037 51.871 53.050 -0.237 0.000 0.891 337 N CB 0.472 38.780 38.487 -0.299 0.000 1.447 337 N HN 0.292 nan 8.380 nan 0.000 0.507 338 Y N 1.931 122.212 120.300 -0.031 0.000 2.745 338 Y HA 0.048 4.602 4.550 0.007 0.000 0.335 338 Y C 2.116 177.834 175.900 -0.303 0.000 1.212 338 Y CA 0.450 58.447 58.100 -0.171 0.000 1.535 338 Y CB 0.357 38.680 38.460 -0.228 0.000 1.220 338 Y HN 0.495 nan 8.280 nan 0.000 0.531 339 R N 2.394 122.763 120.500 -0.219 0.000 2.119 339 R HA -0.217 4.128 4.340 0.007 0.000 0.246 339 R C 2.223 178.326 176.300 -0.329 0.000 1.146 339 R CA 1.740 57.611 56.100 -0.381 0.000 0.962 339 R CB -0.751 29.332 30.300 -0.361 0.000 0.863 339 R HN 1.015 nan 8.270 nan 0.000 0.442 340 G N 0.642 109.144 108.800 -0.498 0.000 2.556 340 G HA2 -0.374 3.591 3.960 0.007 0.000 0.220 340 G HA3 -0.374 3.591 3.960 0.007 0.000 0.220 340 G C 1.268 176.017 174.900 -0.252 0.000 1.156 340 G CA 1.043 45.782 45.100 -0.602 0.000 0.766 340 G HN 0.480 nan 8.290 nan 0.000 0.583 341 F N 1.604 121.388 119.950 -0.276 0.000 2.126 341 F HA -0.075 4.457 4.527 0.007 0.000 0.299 341 F C 2.269 178.066 175.800 -0.005 0.000 1.096 341 F CA 1.985 60.039 58.000 0.090 0.000 1.255 341 F CB -0.214 38.925 39.000 0.230 0.000 0.997 341 F HN 0.154 nan 8.300 nan 0.000 0.479 342 D N 0.395 120.797 120.400 0.004 0.000 2.104 342 D HA -0.187 4.458 4.640 0.007 0.000 0.194 342 D C 2.215 178.397 176.300 -0.196 0.000 0.994 342 D CA 1.837 55.813 54.000 -0.040 0.000 0.830 342 D CB -0.265 40.629 40.800 0.156 0.000 0.959 342 D HN 0.376 nan 8.370 nan 0.000 0.452 343 I N 0.208 120.612 120.570 -0.277 0.000 2.094 343 I HA -0.109 4.066 4.170 0.007 0.000 0.234 343 I C 2.649 178.291 176.117 -0.792 0.000 1.063 343 I CA 1.332 62.287 61.300 -0.574 0.000 1.328 343 I CB -0.826 36.795 38.000 -0.632 0.000 1.058 343 I HN 0.052 nan 8.210 nan 0.000 0.400 344 G N 0.594 109.051 108.800 -0.571 0.000 2.597 344 G HA2 -0.421 3.544 3.960 0.007 0.000 0.222 344 G HA3 -0.421 3.544 3.960 0.007 0.000 0.222 344 G C 1.394 176.120 174.900 -0.290 0.000 1.135 344 G CA 1.833 46.729 45.100 -0.340 0.000 0.759 344 G HN 0.432 nan 8.290 nan 0.000 0.595 345 N N -0.214 118.246 118.700 -0.400 0.000 2.188 345 N HA -0.133 4.612 4.740 0.007 0.000 0.184 345 N C 1.938 177.334 175.510 -0.190 0.000 1.018 345 N CA 1.604 54.443 53.050 -0.352 0.000 0.858 345 N CB -0.368 37.775 38.487 -0.574 0.000 0.989 345 N HN 0.507 nan 8.380 nan 0.000 0.426 346 H N -0.857 118.016 119.070 -0.329 0.000 2.389 346 H HA -0.028 4.532 4.556 0.007 0.000 0.299 346 H C 1.242 176.510 175.328 -0.100 0.000 1.081 346 H CA 1.715 57.631 56.048 -0.220 0.000 1.345 346 H CB -0.296 29.279 29.762 -0.311 0.000 1.393 346 H HN 0.159 nan 8.280 nan 0.000 0.520 347 F N 0.222 119.817 119.950 -0.592 0.000 2.084 347 F HA -0.165 4.366 4.527 0.007 0.000 0.296 347 F C 2.924 178.357 175.800 -0.611 0.000 1.111 347 F CA 0.832 58.243 58.000 -0.981 0.000 1.224 347 F CB -1.466 36.909 39.000 -1.041 0.000 0.991 347 F HN 0.264 nan 8.300 nan 0.000 0.471 348 C N 0.212 119.517 119.300 0.009 0.000 2.396 348 C HA -0.221 4.243 4.460 0.007 0.000 0.279 348 C C 2.570 177.723 174.990 0.271 0.000 1.229 348 C CA 1.039 60.194 59.018 0.228 0.000 1.801 348 C CB -0.920 26.846 27.740 0.043 0.000 2.050 348 C HN 0.389 nan 8.230 nan 0.000 0.491 349 E N -0.844 119.445 120.200 0.148 0.000 2.427 349 E HA -0.097 4.257 4.350 0.007 0.000 0.196 349 E C 1.555 178.304 176.600 0.249 0.000 1.028 349 E CA 0.558 57.091 56.400 0.221 0.000 0.864 349 E CB -0.170 29.595 29.700 0.110 0.000 0.813 349 E HN 0.819 nan 8.360 nan 0.000 0.514 350 W N 0.014 121.220 121.300 -0.156 0.000 2.525 350 W HA 0.029 4.694 4.660 0.008 0.000 0.259 350 W C 1.929 178.364 176.519 -0.139 0.000 1.253 350 W CA 0.539 57.783 57.345 -0.169 0.000 1.262 350 W CB -0.496 28.823 29.460 -0.236 0.000 1.122 350 W HN 0.092 nan 8.180 nan 0.000 0.607 351 M N -2.479 117.154 119.600 0.054 0.000 2.486 351 M HA 0.039 4.524 4.480 0.007 0.000 0.264 351 M C -0.476 175.561 176.300 -0.440 0.000 1.125 351 M CA 0.827 55.968 55.300 -0.265 0.000 1.144 351 M CB 0.026 32.308 32.600 -0.531 0.000 1.353 351 M HN -0.319 nan 8.290 nan 0.000 0.466 352 Y N -0.020 120.288 120.300 0.013 0.000 2.364 352 Y HA 0.404 4.958 4.550 0.007 0.000 0.340 352 Y C -0.582 175.099 175.900 -0.364 0.000 0.975 352 Y CA -1.778 56.254 58.100 -0.114 0.000 1.089 352 Y CB 0.915 39.315 38.460 -0.100 0.000 1.192 352 Y HN -0.136 nan 8.280 nan 0.000 0.454 353 D N 1.824 122.123 120.400 -0.167 0.000 2.408 353 D HA 0.229 4.873 4.640 0.007 0.000 0.243 353 D C -0.864 175.361 176.300 -0.126 0.000 1.075 353 D CA -0.668 53.223 54.000 -0.181 0.000 0.832 353 D CB 0.803 41.605 40.800 0.004 0.000 1.162 353 D HN 0.461 nan 8.370 nan 0.000 0.515 354 Y N 0.884 121.365 120.300 0.303 0.000 2.485 354 Y HA 0.127 4.681 4.550 0.007 0.000 0.260 354 Y C 1.321 177.394 175.900 0.290 0.000 1.173 354 Y CA -0.477 57.836 58.100 0.356 0.000 1.252 354 Y CB -0.054 38.557 38.460 0.251 0.000 1.123 354 Y HN 0.268 nan 8.280 nan 0.000 0.524 355 S N 0.181 116.045 115.700 0.273 0.000 3.829 355 S HA 0.247 4.721 4.470 0.007 0.000 0.250 355 S C -0.830 173.770 174.600 -0.001 0.000 1.263 355 S CA -0.140 58.125 58.200 0.108 0.000 0.955 355 S CB -1.130 62.060 63.200 -0.016 0.000 1.611 355 S HN 0.355 nan 8.310 nan 0.000 0.483 356 Y N 0.140 120.567 120.300 0.211 0.000 2.479 356 Y HA 0.357 4.912 4.550 0.008 0.000 0.338 356 Y C 0.338 176.457 175.900 0.366 0.000 1.055 356 Y CA -0.876 57.358 58.100 0.224 0.000 1.023 356 Y CB 2.071 40.635 38.460 0.174 0.000 1.287 356 Y HN 0.381 nan 8.280 nan 0.000 0.447 357 E N 0.516 121.059 120.200 0.572 0.000 2.490 357 E HA 0.137 4.492 4.350 0.007 0.000 0.209 357 E C -0.310 176.543 176.600 0.421 0.000 0.971 357 E CA 0.055 56.757 56.400 0.503 0.000 0.988 357 E CB 0.676 30.528 29.700 0.254 0.000 1.029 357 E HN 0.063 nan 8.360 nan 0.000 0.496 358 K N 0.623 121.142 120.400 0.200 0.000 2.159 358 K HA 0.184 4.508 4.320 0.007 0.000 0.266 358 K C -0.844 175.216 176.600 -0.900 0.000 0.975 358 K CA -0.921 55.240 56.287 -0.210 0.000 0.865 358 K CB 0.726 33.163 32.500 -0.104 0.000 1.087 358 K HN 0.011 nan 8.250 nan 0.000 0.446 359 Y N 4.798 124.350 120.300 -1.247 0.000 2.805 359 Y HA -0.043 4.511 4.550 0.007 0.000 0.337 359 Y C -1.408 174.040 175.900 -0.753 0.000 1.252 359 Y CA -0.423 56.920 58.100 -1.261 0.000 1.515 359 Y CB 0.699 38.799 38.460 -0.599 0.000 1.305 359 Y HN 0.517 nan 8.280 nan 0.000 0.600 360 P HA 0.070 nan 4.420 nan 0.000 0.245 360 P C -0.427 176.383 177.300 -0.817 0.000 1.212 360 P CA 0.736 62.929 63.100 -1.510 0.000 0.774 360 P CB -0.131 30.869 31.700 -1.167 0.000 0.999 361 F N -4.051 115.605 119.950 -0.491 0.000 2.699 361 F HA -0.238 4.293 4.527 0.007 0.000 0.343 361 F C 0.374 176.183 175.800 0.016 0.000 0.633 361 F CA 0.377 58.273 58.000 -0.173 0.000 1.365 361 F CB -2.573 36.361 39.000 -0.109 0.000 1.795 361 F HN 0.059 nan 8.300 nan 0.000 0.304 362 F N -1.038 118.791 119.950 -0.201 0.000 2.686 362 F HA 0.796 5.327 4.527 0.007 0.000 0.311 362 F C -0.910 174.828 175.800 -0.104 0.000 1.128 362 F CA -1.731 56.275 58.000 0.009 0.000 0.946 362 F CB 1.657 40.782 39.000 0.209 0.000 1.336 362 F HN -0.073 nan 8.300 nan 0.000 0.457 363 R N 2.179 122.705 120.500 0.043 0.000 2.628 363 R HA 0.863 5.207 4.340 0.007 0.000 0.288 363 R C -1.936 174.477 176.300 0.190 0.000 0.980 363 R CA -0.936 55.107 56.100 -0.095 0.000 0.891 363 R CB 2.047 32.310 30.300 -0.061 0.000 1.188 363 R HN 1.182 nan 8.270 nan 0.000 0.450 364 A N 3.332 126.218 122.820 0.110 0.000 2.343 364 A HA 0.400 4.724 4.320 0.007 0.000 0.316 364 A C -1.160 176.369 177.584 -0.092 0.000 1.104 364 A CA -0.765 51.293 52.037 0.035 0.000 0.768 364 A CB 1.336 20.472 19.000 0.227 0.000 1.213 364 A HN 0.686 nan 8.150 nan 0.000 0.456 365 N N 2.459 121.054 118.700 -0.176 0.000 2.682 365 N HA 0.297 5.041 4.740 0.007 0.000 0.252 365 N C 0.813 176.237 175.510 -0.142 0.000 1.081 365 N CA 0.260 53.236 53.050 -0.123 0.000 0.844 365 N CB 1.185 39.624 38.487 -0.080 0.000 1.167 365 N HN 0.697 nan 8.380 nan 0.000 0.523 366 I N 1.811 122.289 120.570 -0.153 0.000 2.454 366 I HA -0.135 4.039 4.170 0.007 0.000 0.254 366 I C 2.109 178.168 176.117 -0.096 0.000 1.156 366 I CA 2.121 63.318 61.300 -0.171 0.000 1.433 366 I CB -1.632 36.193 38.000 -0.291 0.000 1.082 366 I HN 0.639 nan 8.210 nan 0.000 0.432 367 R N 0.333 120.793 120.500 -0.066 0.000 2.849 367 R HA 0.352 4.696 4.340 0.007 0.000 0.238 367 R C 1.551 177.863 176.300 0.021 0.000 1.403 367 R CA 0.991 57.080 56.100 -0.018 0.000 1.303 367 R CB -0.986 29.302 30.300 -0.020 0.000 1.191 367 R HN 0.736 nan 8.270 nan 0.000 0.533 368 K N -1.892 118.538 120.400 0.049 0.000 2.558 368 K HA 0.183 4.508 4.320 0.007 0.000 0.215 368 K C -0.665 176.047 176.600 0.187 0.000 1.298 368 K CA -0.444 55.900 56.287 0.094 0.000 1.008 368 K CB -0.036 32.488 32.500 0.041 0.000 1.073 368 K HN 0.460 nan 8.250 nan 0.000 0.606 369 Y N 3.667 123.956 120.300 -0.018 0.000 2.712 369 Y HA 0.066 4.620 4.550 0.008 0.000 0.333 369 Y C -2.023 173.737 175.900 -0.233 0.000 1.225 369 Y CA -1.733 56.293 58.100 -0.124 0.000 1.499 369 Y CB 0.356 38.744 38.460 -0.119 0.000 1.288 369 Y HN 0.063 nan 8.280 nan 0.000 0.575 370 P HA -0.057 nan 4.420 nan 0.000 0.264 370 P C -0.392 176.665 177.300 -0.405 0.000 1.183 370 P CA 0.137 62.675 63.100 -0.936 0.000 0.763 370 P CB 0.266 30.804 31.700 -1.937 0.000 0.807 371 T N -0.185 114.253 114.554 -0.193 0.000 2.701 371 T HA 0.092 4.447 4.350 0.007 0.000 0.303 371 T C 1.340 175.969 174.700 -0.118 0.000 1.030 371 T CA -0.419 61.632 62.100 -0.083 0.000 1.010 371 T CB 0.862 69.715 68.868 -0.026 0.000 1.007 371 T HN 0.308 nan 8.240 nan 0.000 0.532 372 K N 0.847 121.219 120.400 -0.047 0.000 2.009 372 K HA -0.126 4.198 4.320 0.007 0.000 0.210 372 K C 2.863 179.450 176.600 -0.021 0.000 1.049 372 K CA 2.085 58.354 56.287 -0.031 0.000 0.929 372 K CB -0.964 31.539 32.500 0.004 0.000 0.714 372 K HN 0.687 nan 8.250 nan 0.000 0.440 373 K N 0.902 121.303 120.400 0.002 0.000 2.074 373 K HA -0.273 4.051 4.320 0.007 0.000 0.209 373 K C 2.073 178.702 176.600 0.049 0.000 1.048 373 K CA 2.142 58.450 56.287 0.036 0.000 0.926 373 K CB -1.008 31.515 32.500 0.038 0.000 0.713 373 K HN 0.497 nan 8.250 nan 0.000 0.444 374 Q N -0.361 119.431 119.800 -0.012 0.000 2.020 374 Q HA -0.191 4.153 4.340 0.007 0.000 0.202 374 Q C 2.684 178.638 176.000 -0.077 0.000 0.982 374 Q CA 1.972 57.761 55.803 -0.024 0.000 0.838 374 Q CB -0.076 28.598 28.738 -0.108 0.000 0.899 374 Q HN 0.781 nan 8.270 nan 0.000 0.423 375 Q N 0.165 119.791 119.800 -0.291 0.000 2.014 375 Q HA -0.223 4.122 4.340 0.007 0.000 0.207 375 Q C 2.228 178.266 176.000 0.064 0.000 0.993 375 Q CA 1.520 57.127 55.803 -0.326 0.000 0.850 375 Q CB -0.313 28.220 28.738 -0.342 0.000 0.916 375 Q HN 0.390 nan 8.270 nan 0.000 0.417 376 L N 0.110 121.378 121.223 0.074 0.000 2.021 376 L HA -0.306 4.038 4.340 0.007 0.000 0.215 376 L C 2.755 179.724 176.870 0.165 0.000 1.074 376 L CA 1.628 56.543 54.840 0.125 0.000 0.760 376 L CB -0.760 41.361 42.059 0.102 0.000 0.889 376 L HN 0.500 nan 8.230 nan 0.000 0.433 377 H N -0.596 118.543 119.070 0.116 0.000 2.421 377 H HA -0.234 4.326 4.556 0.007 0.000 0.298 377 H C 2.134 177.572 175.328 0.184 0.000 1.087 377 H CA 1.834 57.961 56.048 0.131 0.000 1.330 377 H CB -0.112 29.720 29.762 0.117 0.000 1.388 377 H HN 0.324 nan 8.280 nan 0.000 0.526 378 F N 1.208 121.303 119.950 0.241 0.000 2.031 378 F HA -0.205 4.326 4.527 0.007 0.000 0.295 378 F C 2.521 178.404 175.800 0.137 0.000 1.133 378 F CA 1.261 59.411 58.000 0.251 0.000 1.188 378 F CB -0.513 38.703 39.000 0.360 0.000 0.974 378 F HN 0.017 nan 8.300 nan 0.000 0.473 379 I N 0.766 121.551 120.570 0.359 0.000 2.181 379 I HA -0.347 3.827 4.170 0.007 0.000 0.247 379 I C 2.348 178.476 176.117 0.019 0.000 1.081 379 I CA 2.098 63.498 61.300 0.166 0.000 1.340 379 I CB -1.818 36.280 38.000 0.162 0.000 1.036 379 I HN 0.317 nan 8.210 nan 0.000 0.417 380 S N -0.842 114.837 115.700 -0.034 0.000 2.603 380 S HA 0.061 4.535 4.470 0.007 0.000 0.220 380 S C 1.710 176.207 174.600 -0.172 0.000 0.967 380 S CA 0.376 58.520 58.200 -0.093 0.000 0.920 380 S CB 0.028 63.203 63.200 -0.042 0.000 0.773 380 S HN 0.352 nan 8.310 nan 0.000 0.529 381 S N 0.173 115.739 115.700 -0.224 0.000 2.492 381 S HA 0.191 4.666 4.470 0.007 0.000 0.218 381 S C 1.232 175.714 174.600 -0.196 0.000 1.016 381 S CA -0.202 57.872 58.200 -0.210 0.000 0.916 381 S CB -0.346 62.730 63.200 -0.206 0.000 0.791 381 S HN 0.645 nan 8.310 nan 0.000 0.513 382 Y N 2.781 122.869 120.300 -0.353 0.000 2.176 382 Y HA 0.106 4.660 4.550 0.007 0.000 0.291 382 Y C 1.790 177.548 175.900 -0.236 0.000 1.122 382 Y CA 1.077 58.973 58.100 -0.340 0.000 1.128 382 Y CB -0.461 37.765 38.460 -0.389 0.000 1.005 382 Y HN 0.060 nan 8.280 nan 0.000 0.509 383 L N 0.452 121.542 121.223 -0.222 0.000 1.990 383 L HA -0.198 4.147 4.340 0.007 0.000 0.213 383 L C -0.545 176.067 176.870 -0.431 0.000 1.072 383 L CA 1.736 56.288 54.840 -0.480 0.000 0.755 383 L CB -1.919 39.470 42.059 -1.117 0.000 0.889 383 L HN 0.223 nan 8.230 nan 0.000 0.432 384 P HA -0.105 nan 4.420 nan 0.000 0.225 384 P C 0.963 178.218 177.300 -0.074 0.000 1.148 384 P CA 1.353 64.428 63.100 -0.041 0.000 0.779 384 P CB 0.013 31.742 31.700 0.048 0.000 0.780 385 A N -2.726 119.999 122.820 -0.160 0.000 2.218 385 A HA 0.090 4.414 4.320 0.007 0.000 0.209 385 A C 1.619 179.120 177.584 -0.139 0.000 1.168 385 A CA 0.451 52.397 52.037 -0.151 0.000 0.804 385 A CB -1.082 17.805 19.000 -0.188 0.000 0.834 385 A HN 0.194 nan 8.150 nan 0.000 0.482 386 F N -0.632 119.100 119.950 -0.363 0.000 2.619 386 F HA 0.343 4.874 4.527 0.007 0.000 0.281 386 F C 0.414 176.118 175.800 -0.160 0.000 1.065 386 F CA 0.213 58.012 58.000 -0.335 0.000 1.304 386 F CB 0.546 39.178 39.000 -0.612 0.000 1.059 386 F HN 0.086 nan 8.300 nan 0.000 0.648 387 Q N 0.886 120.626 119.800 -0.100 0.000 2.368 387 Q HA 0.288 4.633 4.340 0.007 0.000 0.263 387 Q C 0.824 176.829 176.000 0.007 0.000 1.009 387 Q CA 0.301 56.059 55.803 -0.075 0.000 0.818 387 Q CB 1.305 30.108 28.738 0.109 0.000 1.239 387 Q HN 0.444 nan 8.270 nan 0.000 0.464 388 N N 1.971 120.644 118.700 -0.045 0.000 2.104 388 N HA -0.244 4.500 4.740 0.007 0.000 0.190 388 N C 1.556 177.086 175.510 0.035 0.000 1.024 388 N CA 2.143 55.187 53.050 -0.010 0.000 0.853 388 N CB -1.147 37.316 38.487 -0.040 0.000 1.008 388 N HN 0.778 nan 8.380 nan 0.000 0.424 389 D N -0.877 119.544 120.400 0.036 0.000 2.265 389 D HA -0.069 4.576 4.640 0.007 0.000 0.208 389 D C 1.628 177.975 176.300 0.078 0.000 0.977 389 D CA 1.132 55.159 54.000 0.044 0.000 0.871 389 D CB -0.758 40.062 40.800 0.033 0.000 0.925 389 D HN 0.634 nan 8.370 nan 0.000 0.485 390 F N 1.211 121.159 119.950 -0.003 0.000 2.095 390 F HA -0.120 4.411 4.527 0.007 0.000 0.298 390 F C 2.340 178.147 175.800 0.012 0.000 1.104 390 F CA 1.924 59.934 58.000 0.017 0.000 1.232 390 F CB 0.156 39.176 39.000 0.033 0.000 0.987 390 F HN 0.028 nan 8.300 nan 0.000 0.475 391 E N 0.044 120.285 120.200 0.069 0.000 2.265 391 E HA -0.212 4.142 4.350 0.007 0.000 0.196 391 E C 1.352 177.885 176.600 -0.111 0.000 0.996 391 E CA 0.869 57.259 56.400 -0.016 0.000 0.832 391 E CB -0.588 29.149 29.700 0.063 0.000 0.756 391 E HN 0.372 nan 8.360 nan 0.000 0.491 392 N N -0.322 118.315 118.700 -0.104 0.000 2.270 392 N HA 0.079 4.823 4.740 0.007 0.000 0.198 392 N C -0.184 175.252 175.510 -0.124 0.000 1.117 392 N CA -0.031 52.963 53.050 -0.093 0.000 0.845 392 N CB 0.212 38.669 38.487 -0.050 0.000 0.980 392 N HN 0.013 nan 8.380 nan 0.000 0.486 393 L N 0.719 121.814 121.223 -0.212 0.000 2.452 393 L HA 0.160 4.504 4.340 0.007 0.000 0.267 393 L C 1.117 177.880 176.870 -0.178 0.000 1.188 393 L CA -0.475 54.240 54.840 -0.207 0.000 0.821 393 L CB 0.596 42.472 42.059 -0.305 0.000 1.102 393 L HN 0.140 nan 8.230 nan 0.000 0.470 394 S N -0.587 115.044 115.700 -0.114 0.000 2.598 394 S HA -0.017 4.457 4.470 0.007 0.000 0.256 394 S C 1.139 175.685 174.600 -0.091 0.000 1.350 394 S CA -0.021 58.130 58.200 -0.082 0.000 0.984 394 S CB 0.852 64.024 63.200 -0.048 0.000 0.930 394 S HN 0.819 nan 8.310 nan 0.000 0.577 395 T N -2.372 112.149 114.554 -0.056 0.000 3.014 395 T HA -0.029 4.326 4.350 0.007 0.000 0.263 395 T C 1.513 176.204 174.700 -0.016 0.000 1.078 395 T CA 1.028 63.104 62.100 -0.039 0.000 1.135 395 T CB -0.584 68.273 68.868 -0.018 0.000 0.895 395 T HN 0.810 nan 8.240 nan 0.000 0.480 396 E N 1.161 121.354 120.200 -0.012 0.000 2.072 396 E HA -0.163 4.191 4.350 0.007 0.000 0.191 396 E C 2.086 178.691 176.600 0.008 0.000 0.985 396 E CA 1.334 57.736 56.400 0.004 0.000 0.801 396 E CB -0.283 29.419 29.700 0.004 0.000 0.750 396 E HN 0.714 nan 8.360 nan 0.000 0.452 397 E N 0.672 120.865 120.200 -0.011 0.000 2.058 397 E HA -0.204 4.150 4.350 0.007 0.000 0.194 397 E C 2.161 178.768 176.600 0.013 0.000 0.997 397 E CA 1.562 57.959 56.400 -0.005 0.000 0.801 397 E CB -0.019 29.660 29.700 -0.036 0.000 0.746 397 E HN 0.198 nan 8.360 nan 0.000 0.450 398 K N 0.327 120.697 120.400 -0.050 0.000 2.002 398 K HA -0.139 4.186 4.320 0.007 0.000 0.209 398 K C 2.476 179.156 176.600 0.134 0.000 1.048 398 K CA 1.367 57.645 56.287 -0.016 0.000 0.930 398 K CB -0.321 32.095 32.500 -0.140 0.000 0.714 398 K HN -0.050 nan 8.250 nan 0.000 0.438 399 S N 0.861 116.608 115.700 0.079 0.000 2.359 399 S HA -0.158 4.316 4.470 0.007 0.000 0.224 399 S C 1.966 176.621 174.600 0.092 0.000 1.035 399 S CA 1.166 59.418 58.200 0.086 0.000 1.018 399 S CB -0.252 62.981 63.200 0.055 0.000 0.876 399 S HN 0.209 nan 8.310 nan 0.000 0.448 400 I N 0.964 121.581 120.570 0.080 0.000 2.127 400 I HA -0.217 3.958 4.170 0.007 0.000 0.241 400 I C 2.117 178.298 176.117 0.107 0.000 1.075 400 I CA 1.457 62.805 61.300 0.080 0.000 1.334 400 I CB -0.372 37.666 38.000 0.063 0.000 1.040 400 I HN 0.346 nan 8.210 nan 0.000 0.405 401 I N 0.628 121.284 120.570 0.144 0.000 2.053 401 I HA -0.425 3.749 4.170 0.007 0.000 0.236 401 I C 2.485 178.697 176.117 0.158 0.000 1.038 401 I CA 1.870 63.279 61.300 0.180 0.000 1.304 401 I CB -0.600 37.578 38.000 0.298 0.000 1.023 401 I HN 0.137 nan 8.210 nan 0.000 0.395 402 K N 0.080 120.588 120.400 0.179 0.000 2.074 402 K HA -0.229 4.095 4.320 0.007 0.000 0.209 402 K C 2.157 178.823 176.600 0.111 0.000 1.048 402 K CA 1.433 57.806 56.287 0.143 0.000 0.926 402 K CB -0.256 32.337 32.500 0.155 0.000 0.713 402 K HN 0.272 nan 8.250 nan 0.000 0.444 403 E N 0.720 120.981 120.200 0.101 0.000 2.085 403 E HA -0.219 4.135 4.350 0.007 0.000 0.194 403 E C 2.406 179.053 176.600 0.078 0.000 0.994 403 E CA 1.924 58.372 56.400 0.081 0.000 0.801 403 E CB -0.101 29.641 29.700 0.069 0.000 0.743 403 E HN 0.550 nan 8.360 nan 0.000 0.453 404 E N 0.295 120.545 120.200 0.084 0.000 2.208 404 E HA -0.022 4.332 4.350 0.007 0.000 0.193 404 E C 1.800 178.449 176.600 0.082 0.000 0.988 404 E CA 1.194 57.643 56.400 0.080 0.000 0.828 404 E CB -0.413 29.337 29.700 0.083 0.000 0.763 404 E HN 0.232 nan 8.360 nan 0.000 0.478 405 M N -0.771 118.880 119.600 0.085 0.000 2.435 405 M HA 0.130 4.614 4.480 0.007 0.000 0.265 405 M C 1.881 178.227 176.300 0.077 0.000 1.104 405 M CA 0.444 55.784 55.300 0.068 0.000 1.140 405 M CB 0.209 32.843 32.600 0.056 0.000 1.372 405 M HN 0.355 nan 8.290 nan 0.000 0.456 406 L N 0.472 121.751 121.223 0.093 0.000 2.017 406 L HA -0.192 4.152 4.340 0.007 0.000 0.208 406 L C 2.066 178.998 176.870 0.103 0.000 1.073 406 L CA 1.795 56.699 54.840 0.105 0.000 0.745 406 L CB -0.870 41.244 42.059 0.090 0.000 0.894 406 L HN 0.317 nan 8.230 nan 0.000 0.432 407 L N -0.942 120.333 121.223 0.087 0.000 2.012 407 L HA -0.264 4.080 4.340 0.007 0.000 0.210 407 L C 2.502 179.440 176.870 0.114 0.000 1.073 407 L CA 1.675 56.565 54.840 0.084 0.000 0.748 407 L CB -0.567 41.533 42.059 0.067 0.000 0.891 407 L HN 0.446 nan 8.230 nan 0.000 0.431 408 E N 0.410 120.684 120.200 0.123 0.000 2.013 408 E HA -0.264 4.091 4.350 0.007 0.000 0.202 408 E C 2.123 178.866 176.600 0.238 0.000 1.018 408 E CA 2.644 59.151 56.400 0.177 0.000 0.834 408 E CB -0.093 29.658 29.700 0.085 0.000 0.770 408 E HN 0.336 nan 8.360 nan 0.000 0.459 409 V N -0.165 119.820 119.914 0.119 0.000 2.594 409 V HA -0.167 3.958 4.120 0.007 0.000 0.253 409 V C 1.776 177.969 176.094 0.165 0.000 1.069 409 V CA 2.025 64.369 62.300 0.073 0.000 1.082 409 V CB -0.618 31.135 31.823 -0.115 0.000 0.680 409 V HN 0.231 nan 8.190 nan 0.000 0.469 410 N N 0.823 119.634 118.700 0.184 0.000 2.300 410 N HA -0.008 4.737 4.740 0.007 0.000 0.179 410 N C 2.016 177.602 175.510 0.126 0.000 1.016 410 N CA 1.373 54.536 53.050 0.188 0.000 0.876 410 N CB -0.205 38.376 38.487 0.158 0.000 0.979 410 N HN 0.577 nan 8.380 nan 0.000 0.432 411 R N -0.359 120.208 120.500 0.111 0.000 2.119 411 R HA 0.055 4.399 4.340 0.007 0.000 0.222 411 R C 1.707 177.993 176.300 -0.024 0.000 1.088 411 R CA 0.640 56.747 56.100 0.012 0.000 0.984 411 R CB -0.229 30.051 30.300 -0.033 0.000 0.884 411 R HN 0.166 nan 8.270 nan 0.000 0.447 412 F N 0.874 120.860 119.950 0.060 0.000 2.325 412 F HA -0.056 4.476 4.527 0.008 0.000 0.299 412 F C 2.515 178.376 175.800 0.100 0.000 1.090 412 F CA 0.899 58.962 58.000 0.106 0.000 1.392 412 F CB -0.263 38.803 39.000 0.110 0.000 1.053 412 F HN 0.049 nan 8.300 nan 0.000 0.521 413 A N 0.320 123.260 122.820 0.201 0.000 1.986 413 A HA -0.197 4.128 4.320 0.007 0.000 0.220 413 A C 2.183 179.880 177.584 0.188 0.000 1.171 413 A CA 1.529 53.652 52.037 0.143 0.000 0.640 413 A CB -1.084 18.063 19.000 0.246 0.000 0.811 413 A HN 0.409 nan 8.150 nan 0.000 0.451 414 L N -0.823 120.513 121.223 0.189 0.000 2.042 414 L HA -0.256 4.088 4.340 0.007 0.000 0.210 414 L C 3.108 180.196 176.870 0.364 0.000 1.076 414 L CA 1.305 56.289 54.840 0.240 0.000 0.749 414 L CB -0.557 41.494 42.059 -0.014 0.000 0.893 414 L HN 0.437 nan 8.230 nan 0.000 0.432 415 A N -1.019 121.933 122.820 0.220 0.000 1.908 415 A HA -0.272 4.053 4.320 0.007 0.000 0.218 415 A C 2.539 180.315 177.584 0.321 0.000 1.181 415 A CA 2.104 54.269 52.037 0.213 0.000 0.627 415 A CB -0.878 18.265 19.000 0.239 0.000 0.818 415 A HN 0.395 nan 8.150 nan 0.000 0.445 416 S N -1.175 114.709 115.700 0.306 0.000 2.387 416 S HA -0.246 4.228 4.470 0.007 0.000 0.230 416 S C 1.991 176.676 174.600 0.142 0.000 1.035 416 S CA 1.681 59.992 58.200 0.185 0.000 1.014 416 S CB -0.628 62.504 63.200 -0.113 0.000 0.836 416 S HN 0.722 nan 8.310 nan 0.000 0.466 417 H N -1.200 117.994 119.070 0.208 0.000 2.395 417 H HA 0.028 4.588 4.556 0.007 0.000 0.299 417 H C 1.881 177.082 175.328 -0.211 0.000 1.070 417 H CA 1.358 57.437 56.048 0.051 0.000 1.356 417 H CB -0.592 29.248 29.762 0.131 0.000 1.401 417 H HN 0.530 nan 8.280 nan 0.000 0.524 418 F N 0.935 120.798 119.950 -0.145 0.000 2.128 418 F HA -0.092 4.439 4.527 0.007 0.000 0.295 418 F C 2.552 178.197 175.800 -0.258 0.000 1.100 418 F CA 0.521 58.302 58.000 -0.364 0.000 1.260 418 F CB -0.240 38.568 39.000 -0.320 0.000 1.009 418 F HN -0.008 nan 8.300 nan 0.000 0.476 419 L N -0.935 120.258 121.223 -0.050 0.000 1.970 419 L HA -0.268 4.076 4.340 0.007 0.000 0.212 419 L C 2.232 178.975 176.870 -0.211 0.000 1.071 419 L CA 2.280 56.970 54.840 -0.250 0.000 0.751 419 L CB -0.726 41.017 42.059 -0.528 0.000 0.889 419 L HN 0.292 nan 8.230 nan 0.000 0.432 420 W N -0.344 120.970 121.300 0.024 0.000 2.402 420 W HA -0.058 4.607 4.660 0.008 0.000 0.286 420 W C 2.439 178.998 176.519 0.066 0.000 1.221 420 W CA 0.569 57.962 57.345 0.080 0.000 1.257 420 W CB -0.796 28.669 29.460 0.007 0.000 1.120 420 W HN 0.259 nan 8.180 nan 0.000 0.551 421 G N 0.926 109.661 108.800 -0.109 0.000 2.446 421 G HA2 -0.272 3.693 3.960 0.007 0.000 0.217 421 G HA3 -0.272 3.693 3.960 0.007 0.000 0.217 421 G C 1.469 176.405 174.900 0.060 0.000 1.168 421 G CA 1.116 45.965 45.100 -0.419 0.000 0.771 421 G HN 0.180 nan 8.290 nan 0.000 0.551 422 L N -1.244 119.988 121.223 0.014 0.000 1.994 422 L HA -0.059 4.286 4.340 0.007 0.000 0.208 422 L C 2.618 179.494 176.870 0.009 0.000 1.071 422 L CA 1.583 56.481 54.840 0.096 0.000 0.745 422 L CB -0.459 41.681 42.059 0.135 0.000 0.892 422 L HN 0.490 nan 8.230 nan 0.000 0.431 423 W N 0.335 121.555 121.300 -0.133 0.000 2.305 423 W HA -0.330 4.334 4.660 0.008 0.000 0.308 423 W C 2.855 179.257 176.519 -0.195 0.000 1.226 423 W CA 2.093 59.254 57.345 -0.306 0.000 1.253 423 W CB -0.398 29.061 29.460 -0.001 0.000 1.146 423 W HN 0.029 nan 8.180 nan 0.000 0.507 424 S N 0.137 115.838 115.700 0.001 0.000 2.356 424 S HA -0.222 4.253 4.470 0.007 0.000 0.223 424 S C 1.879 176.349 174.600 -0.217 0.000 1.032 424 S CA 1.956 60.089 58.200 -0.110 0.000 1.005 424 S CB -0.579 62.905 63.200 0.473 0.000 0.867 424 S HN 0.337 nan 8.310 nan 0.000 0.449 425 I N 1.029 121.553 120.570 -0.076 0.000 2.151 425 I HA -0.166 4.008 4.170 0.007 0.000 0.243 425 I C 2.186 178.165 176.117 -0.229 0.000 1.080 425 I CA 1.085 62.336 61.300 -0.081 0.000 1.339 425 I CB -0.584 37.403 38.000 -0.021 0.000 1.039 425 I HN 0.161 nan 8.210 nan 0.000 0.409 426 V N 0.643 120.342 119.914 -0.359 0.000 2.688 426 V HA -0.250 3.875 4.120 0.007 0.000 0.256 426 V C 2.445 178.226 176.094 -0.522 0.000 1.084 426 V CA 1.581 63.627 62.300 -0.423 0.000 1.103 426 V CB -0.643 30.845 31.823 -0.559 0.000 0.688 426 V HN 0.493 nan 8.190 nan 0.000 0.480 427 Q N -0.366 118.968 119.800 -0.777 0.000 2.212 427 Q HA 0.094 4.438 4.340 0.007 0.000 0.199 427 Q C 2.410 177.920 176.000 -0.816 0.000 0.950 427 Q CA 1.279 56.458 55.803 -1.040 0.000 0.863 427 Q CB -0.447 27.164 28.738 -1.878 0.000 0.944 427 Q HN 0.616 nan 8.270 nan 0.000 0.465 428 A N 1.182 123.717 122.820 -0.476 0.000 2.194 428 A HA -0.209 4.116 4.320 0.007 0.000 0.220 428 A C 2.022 179.566 177.584 -0.068 0.000 1.162 428 A CA 1.768 53.766 52.037 -0.066 0.000 0.674 428 A CB -0.173 18.878 19.000 0.085 0.000 0.789 428 A HN 0.220 nan 8.150 nan 0.000 0.470 429 K N -0.639 119.666 120.400 -0.158 0.000 2.325 429 K HA 0.266 4.591 4.320 0.007 0.000 0.203 429 K C 1.172 177.705 176.600 -0.112 0.000 1.128 429 K CA 0.597 56.824 56.287 -0.100 0.000 0.931 429 K CB 0.117 32.563 32.500 -0.090 0.000 1.125 429 K HN 0.505 nan 8.250 nan 0.000 0.487 430 I N -0.322 120.139 120.570 -0.180 0.000 3.862 430 I HA 0.263 4.437 4.170 0.007 0.000 0.328 430 I C -0.281 175.743 176.117 -0.155 0.000 1.474 430 I CA -0.467 60.746 61.300 -0.144 0.000 1.215 430 I CB 0.847 38.763 38.000 -0.139 0.000 1.183 430 I HN -0.091 nan 8.210 nan 0.000 0.413 431 S N 0.329 115.937 115.700 -0.153 0.000 2.474 431 S HA 0.295 4.769 4.470 0.007 0.000 0.321 431 S C 0.772 175.379 174.600 0.012 0.000 1.080 431 S CA -0.447 57.688 58.200 -0.109 0.000 1.106 431 S CB 1.600 64.684 63.200 -0.192 0.000 0.984 431 S HN 0.390 nan 8.310 nan 0.000 0.464 432 S N 3.896 119.608 115.700 0.021 0.000 2.558 432 S HA 0.224 4.699 4.470 0.007 0.000 0.217 432 S C 1.274 175.912 174.600 0.063 0.000 0.975 432 S CA 0.548 58.774 58.200 0.043 0.000 0.912 432 S CB -1.071 62.148 63.200 0.032 0.000 0.776 432 S HN 0.865 nan 8.310 nan 0.000 0.526 433 I N 0.824 121.448 120.570 0.089 0.000 3.233 433 I HA 0.631 4.805 4.170 0.007 0.000 0.231 433 I C 0.238 176.424 176.117 0.114 0.000 1.255 433 I CA -0.583 60.779 61.300 0.104 0.000 0.809 433 I CB -0.065 38.023 38.000 0.147 0.000 1.688 433 I HN 0.438 nan 8.210 nan 0.000 0.910 434 E N -0.443 119.777 120.200 0.032 0.000 2.275 434 E HA 0.685 5.039 4.350 0.007 0.000 0.270 434 E C -1.750 174.701 176.600 -0.248 0.000 0.882 434 E CA -0.240 56.099 56.400 -0.102 0.000 0.758 434 E CB 1.864 31.426 29.700 -0.230 0.000 1.195 434 E HN 0.794 nan 8.360 nan 0.000 0.419 435 F N 1.168 120.810 119.950 -0.514 0.000 2.944 435 F HA 0.463 4.994 4.527 0.007 0.000 0.324 435 F C -1.237 174.432 175.800 -0.219 0.000 1.151 435 F CA -0.240 57.442 58.000 -0.530 0.000 0.883 435 F CB 1.360 39.693 39.000 -1.112 0.000 1.341 435 F HN 0.447 nan 8.300 nan 0.000 0.456 436 G N 1.726 110.187 108.800 -0.566 0.000 3.005 436 G HA2 0.380 4.344 3.960 0.007 0.000 0.342 436 G HA3 0.380 4.344 3.960 0.007 0.000 0.342 436 G C -0.653 174.225 174.900 -0.037 0.000 1.101 436 G CA -0.107 44.831 45.100 -0.270 0.000 1.225 436 G HN 0.559 nan 8.290 nan 0.000 0.462 437 Y N 1.774 122.259 120.300 0.308 0.000 2.395 437 Y HA 0.012 4.566 4.550 0.007 0.000 0.293 437 Y C 2.615 178.678 175.900 0.272 0.000 1.123 437 Y CA 0.716 59.019 58.100 0.338 0.000 1.227 437 Y CB 0.103 38.655 38.460 0.153 0.000 1.012 437 Y HN 0.374 nan 8.280 nan 0.000 0.552 438 M N -0.413 119.410 119.600 0.372 0.000 2.193 438 M HA -0.087 4.397 4.480 0.007 0.000 0.265 438 M C 1.285 177.759 176.300 0.291 0.000 1.071 438 M CA 1.240 56.711 55.300 0.285 0.000 1.140 438 M CB -1.065 31.672 32.600 0.227 0.000 1.369 438 M HN 0.173 nan 8.290 nan 0.000 0.423 439 D N -0.071 120.507 120.400 0.297 0.000 2.092 439 D HA -0.221 4.423 4.640 0.007 0.000 0.193 439 D C 1.878 178.444 176.300 0.444 0.000 0.994 439 D CA 1.334 55.526 54.000 0.320 0.000 0.828 439 D CB -0.566 40.363 40.800 0.216 0.000 0.963 439 D HN 0.289 nan 8.370 nan 0.000 0.450 440 Y N 1.390 121.868 120.300 0.296 0.000 2.151 440 Y HA -0.262 4.292 4.550 0.007 0.000 0.284 440 Y C 2.240 178.210 175.900 0.117 0.000 1.166 440 Y CA 1.542 59.617 58.100 -0.041 0.000 1.163 440 Y CB -0.612 37.876 38.460 0.046 0.000 0.974 440 Y HN -0.027 nan 8.280 nan 0.000 0.511 441 A N -0.149 122.817 122.820 0.244 0.000 1.851 441 A HA -0.318 4.007 4.320 0.007 0.000 0.216 441 A C 2.163 179.913 177.584 0.277 0.000 1.195 441 A CA 2.102 54.283 52.037 0.240 0.000 0.622 441 A CB -1.116 18.078 19.000 0.322 0.000 0.831 441 A HN 0.519 nan 8.150 nan 0.000 0.444 442 Q N -0.193 119.779 119.800 0.285 0.000 2.152 442 Q HA -0.124 4.220 4.340 0.007 0.000 0.206 442 Q C 2.020 178.166 176.000 0.245 0.000 0.985 442 Q CA 2.330 58.308 55.803 0.292 0.000 0.863 442 Q CB -0.674 28.215 28.738 0.252 0.000 0.904 442 Q HN 0.598 nan 8.270 nan 0.000 0.422 443 A N 0.224 123.161 122.820 0.196 0.000 1.858 443 A HA -0.194 4.131 4.320 0.007 0.000 0.216 443 A C 2.044 179.689 177.584 0.102 0.000 1.190 443 A CA 1.629 53.785 52.037 0.199 0.000 0.617 443 A CB -0.483 18.714 19.000 0.328 0.000 0.827 443 A HN 0.246 nan 8.150 nan 0.000 0.443 444 R N -1.138 119.293 120.500 -0.116 0.000 2.096 444 R HA -0.054 4.290 4.340 0.007 0.000 0.235 444 R C 1.720 177.922 176.300 -0.164 0.000 1.127 444 R CA 1.186 57.188 56.100 -0.162 0.000 0.968 444 R CB -1.202 28.848 30.300 -0.417 0.000 0.861 444 R HN 0.606 nan 8.270 nan 0.000 0.440 445 F N 1.080 121.029 119.950 -0.002 0.000 2.325 445 F HA -0.078 4.454 4.527 0.008 0.000 0.299 445 F C 1.856 177.703 175.800 0.078 0.000 1.090 445 F CA 1.050 59.031 58.000 -0.033 0.000 1.392 445 F CB -0.100 38.820 39.000 -0.133 0.000 1.053 445 F HN -0.018 nan 8.300 nan 0.000 0.521 446 D N -0.133 120.411 120.400 0.239 0.000 2.162 446 D HA -0.037 4.608 4.640 0.007 0.000 0.203 446 D C 2.402 178.804 176.300 0.170 0.000 0.967 446 D CA 1.162 55.310 54.000 0.247 0.000 0.840 446 D CB -0.664 40.266 40.800 0.216 0.000 0.972 446 D HN 0.164 nan 8.370 nan 0.000 0.482 447 A N 0.878 123.704 122.820 0.010 0.000 1.869 447 A HA -0.294 4.031 4.320 0.007 0.000 0.218 447 A C 2.223 179.640 177.584 -0.278 0.000 1.203 447 A CA 1.866 53.768 52.037 -0.225 0.000 0.638 447 A CB -1.460 17.262 19.000 -0.463 0.000 0.831 447 A HN 0.364 nan 8.150 nan 0.000 0.450 448 Y N -0.672 119.371 120.300 -0.429 0.000 2.102 448 Y HA -0.302 4.252 4.550 0.007 0.000 0.280 448 Y C 1.989 177.727 175.900 -0.269 0.000 1.178 448 Y CA 2.447 60.350 58.100 -0.328 0.000 1.146 448 Y CB -0.444 37.859 38.460 -0.261 0.000 0.968 448 Y HN 0.282 nan 8.280 nan 0.000 0.504 449 F N -1.338 118.683 119.950 0.118 0.000 2.234 449 F HA -0.134 4.398 4.527 0.007 0.000 0.296 449 F C 2.759 178.552 175.800 -0.012 0.000 1.089 449 F CA 1.616 59.652 58.000 0.060 0.000 1.343 449 F CB -0.891 38.200 39.000 0.152 0.000 1.040 449 F HN 0.222 nan 8.300 nan 0.000 0.498 450 H N 0.560 119.677 119.070 0.078 0.000 2.267 450 H HA -0.214 4.346 4.556 0.007 0.000 0.297 450 H C 2.261 177.518 175.328 -0.119 0.000 1.080 450 H CA 2.264 58.303 56.048 -0.016 0.000 1.278 450 H CB -0.350 29.387 29.762 -0.041 0.000 1.365 450 H HN 0.256 nan 8.280 nan 0.000 0.489 451 Q N 1.010 120.783 119.800 -0.045 0.000 2.082 451 Q HA -0.222 4.123 4.340 0.007 0.000 0.211 451 Q C 2.416 178.283 176.000 -0.222 0.000 1.002 451 Q CA 3.225 58.925 55.803 -0.171 0.000 0.868 451 Q CB -0.143 28.451 28.738 -0.240 0.000 0.931 451 Q HN 0.639 nan 8.270 nan 0.000 0.414 452 K N -1.259 118.959 120.400 -0.303 0.000 2.365 452 K HA -0.064 4.261 4.320 0.007 0.000 0.199 452 K C 1.929 178.438 176.600 -0.152 0.000 1.045 452 K CA 0.868 56.999 56.287 -0.261 0.000 0.962 452 K CB 0.008 32.285 32.500 -0.371 0.000 0.759 452 K HN -0.006 nan 8.250 nan 0.000 0.469 453 R N 1.598 122.015 120.500 -0.139 0.000 2.066 453 R HA -0.003 4.341 4.340 0.007 0.000 0.232 453 R C 2.234 178.446 176.300 -0.147 0.000 1.131 453 R CA 1.593 57.617 56.100 -0.126 0.000 0.955 453 R CB -0.186 30.024 30.300 -0.150 0.000 0.851 453 R HN 0.232 nan 8.270 nan 0.000 0.432 454 K N 0.502 120.786 120.400 -0.194 0.000 2.074 454 K HA -0.172 4.152 4.320 0.007 0.000 0.209 454 K C 1.777 178.316 176.600 -0.102 0.000 1.048 454 K CA 1.527 57.721 56.287 -0.154 0.000 0.926 454 K CB -0.120 32.285 32.500 -0.158 0.000 0.713 454 K HN 0.160 nan 8.250 nan 0.000 0.444 455 L N -0.742 120.420 121.223 -0.102 0.000 2.217 455 L HA 0.004 4.349 4.340 0.007 0.000 0.211 455 L C 1.499 178.334 176.870 -0.058 0.000 1.107 455 L CA 0.892 55.689 54.840 -0.072 0.000 0.783 455 L CB -0.171 41.841 42.059 -0.078 0.000 0.919 455 L HN 0.629 nan 8.230 nan 0.000 0.442 456 G N -0.318 108.444 108.800 -0.065 0.000 2.162 456 G HA2 -0.237 3.727 3.960 0.007 0.000 0.260 456 G HA3 -0.237 3.727 3.960 0.007 0.000 0.260 456 G C 0.052 174.930 174.900 -0.037 0.000 0.976 456 G CA 0.230 45.303 45.100 -0.046 0.000 0.655 456 G HN 0.200 nan 8.290 nan 0.000 0.533 457 V N 0.000 119.886 119.914 -0.047 0.000 2.409 457 V HA 0.000 4.124 4.120 0.007 0.000 0.244 457 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 457 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 457 V HN 0.000 nan 8.190 nan 0.000 0.556