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 3i0l_1_A DATA FIRST_RESID 69 DATA SEQUENCE MVYPQPKVLT PSRKDVLVVT PWLAPIVWEG TFNIDILNEQ FRLQNTTIGL DATA SEQUENCE TVFAIKKYVA FLKLFLETAE KHFMVGHRVH YYVFTDQPAA VPRVTLGTGR DATA SEQUENCE QLSVLEVGXX XXXXDVSMRR MEMISDFSER RFLSEVDYLV SVDVDMEFRD DATA SEQUENCE HVGVEILTPL FGTLHPSFYG SSREAFTYER RPQSQAYIPK DEGDFYYMGA DATA SEQUENCE FFGGSVQEVQ RLTRACHQAM MVDQANGIEA VWHDESHLNK YLLRHKPTKV DATA SEQUENCE LSPEYLWDQQ LLGWPAVLRK LRFTAVPK 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 69 M HA 0.000 nan 4.480 nan 0.000 0.227 69 M C 0.000 176.275 176.300 -0.041 0.000 1.140 69 M CA 0.000 55.320 55.300 0.034 0.000 0.988 69 M CB 0.000 32.672 32.600 0.120 0.000 1.302 70 V N 4.044 123.890 119.914 -0.113 0.000 2.686 70 V HA 0.790 4.945 4.120 0.057 0.000 0.295 70 V C -1.013 174.989 176.094 -0.153 0.000 1.055 70 V CA 0.306 62.437 62.300 -0.281 0.000 1.050 70 V CB 0.845 32.561 31.823 -0.177 0.000 0.984 70 V HN 0.744 nan 8.190 nan 0.000 0.482 71 Y N 1.677 121.982 120.300 0.008 0.000 2.656 71 Y HA 0.878 5.463 4.550 0.057 0.000 0.334 71 Y C -2.830 173.072 175.900 0.003 0.000 1.179 71 Y CA -3.163 54.941 58.100 0.006 0.000 1.050 71 Y CB -0.258 38.209 38.460 0.012 0.000 1.308 71 Y HN 0.524 nan 8.280 nan 0.000 0.456 72 P HA 0.059 nan 4.420 nan 0.000 0.265 72 P C -0.833 176.594 177.300 0.211 0.000 1.187 72 P CA -0.226 62.960 63.100 0.143 0.000 0.766 72 P CB 0.592 32.349 31.700 0.094 0.000 0.820 73 Q N 3.512 123.377 119.800 0.109 0.000 2.337 73 Q HA 0.138 4.513 4.340 0.057 0.000 0.270 73 Q C -1.952 174.107 176.000 0.098 0.000 1.002 73 Q CA -1.584 54.286 55.803 0.112 0.000 0.888 73 Q CB 0.084 28.851 28.738 0.048 0.000 1.222 73 Q HN 0.302 nan 8.270 nan 0.000 0.400 74 P HA 0.033 nan 4.420 nan 0.000 0.269 74 P C -1.426 175.898 177.300 0.041 0.000 1.209 74 P CA 0.265 63.401 63.100 0.060 0.000 0.776 74 P CB 0.430 32.163 31.700 0.056 0.000 0.876 75 K N 1.555 121.971 120.400 0.027 0.000 2.347 75 K HA 0.210 4.565 4.320 0.057 0.000 0.262 75 K C 0.799 177.408 176.600 0.015 0.000 1.052 75 K CA -0.527 55.771 56.287 0.018 0.000 0.946 75 K CB 1.070 33.576 32.500 0.010 0.000 1.220 75 K HN 0.081 nan 8.250 nan 0.000 0.450 76 V N 2.795 122.719 119.914 0.017 0.000 2.490 76 V HA -0.200 3.954 4.120 0.057 0.000 0.250 76 V C 1.424 177.525 176.094 0.011 0.000 1.061 76 V CA 1.508 63.817 62.300 0.016 0.000 1.064 76 V CB -0.292 31.541 31.823 0.017 0.000 0.670 76 V HN 0.701 nan 8.190 nan 0.000 0.461 77 L N -0.229 120.998 121.223 0.008 0.000 2.791 77 L HA 0.224 4.599 4.340 0.057 0.000 0.239 77 L C 0.051 176.921 176.870 0.001 0.000 1.203 77 L CA 0.154 54.996 54.840 0.004 0.000 1.002 77 L CB -0.008 42.053 42.059 0.004 0.000 1.295 77 L HN 0.245 nan 8.230 nan 0.000 0.504 78 T N 1.357 115.911 114.554 -0.000 0.000 2.847 78 T HA 0.351 4.735 4.350 0.057 0.000 0.291 78 T C -2.351 172.345 174.700 -0.008 0.000 0.998 78 T CA -1.046 61.050 62.100 -0.006 0.000 0.967 78 T CB 1.966 70.830 68.868 -0.007 0.000 0.954 78 T HN -0.046 nan 8.240 nan 0.000 0.441 79 P HA 0.195 nan 4.420 nan 0.000 0.268 79 P C 0.656 177.942 177.300 -0.024 0.000 1.205 79 P CA -0.109 62.981 63.100 -0.016 0.000 0.771 79 P CB 0.861 32.547 31.700 -0.023 0.000 0.858 80 S N 1.954 117.643 115.700 -0.019 0.000 2.370 80 S HA -0.081 4.423 4.470 0.057 0.000 0.226 80 S C 0.890 175.458 174.600 -0.053 0.000 1.033 80 S CA 1.166 59.350 58.200 -0.027 0.000 1.011 80 S CB -0.119 63.079 63.200 -0.003 0.000 0.852 80 S HN 0.478 nan 8.310 nan 0.000 0.457 81 R N 0.133 120.590 120.500 -0.071 0.000 2.604 81 R HA 0.373 4.747 4.340 0.057 0.000 0.281 81 R C -0.493 175.742 176.300 -0.109 0.000 1.020 81 R CA -0.367 55.660 56.100 -0.121 0.000 0.899 81 R CB 1.325 31.495 30.300 -0.217 0.000 1.205 81 R HN 0.073 nan 8.270 nan 0.000 0.450 82 K N 0.659 120.996 120.400 -0.105 0.000 2.358 82 K HA 0.025 4.379 4.320 0.057 0.000 0.197 82 K C 0.161 176.704 176.600 -0.096 0.000 1.025 82 K CA 0.416 56.652 56.287 -0.084 0.000 1.104 82 K CB 0.606 33.071 32.500 -0.059 0.000 0.855 82 K HN 0.491 nan 8.250 nan 0.000 0.531 83 D N -0.108 120.201 120.400 -0.152 0.000 2.474 83 D HA -0.009 4.665 4.640 0.057 0.000 0.213 83 D C 0.544 176.712 176.300 -0.219 0.000 1.120 83 D CA -0.007 53.900 54.000 -0.155 0.000 0.836 83 D CB 0.244 40.952 40.800 -0.154 0.000 1.019 83 D HN -0.027 nan 8.370 nan 0.000 0.507 84 V N -2.234 117.484 119.914 -0.327 0.000 3.159 84 V HA 0.560 4.714 4.120 0.057 0.000 0.308 84 V C -0.760 175.203 176.094 -0.219 0.000 1.190 84 V CA -1.475 60.578 62.300 -0.411 0.000 1.037 84 V CB 2.117 33.195 31.823 -1.240 0.000 1.060 84 V HN -0.014 nan 8.190 nan 0.000 0.437 85 L N 2.905 124.112 121.223 -0.026 0.000 2.360 85 L HA 0.545 4.919 4.340 0.057 0.000 0.276 85 L C 0.836 177.818 176.870 0.188 0.000 1.121 85 L CA 0.813 55.716 54.840 0.105 0.000 0.845 85 L CB 1.481 43.668 42.059 0.213 0.000 1.143 85 L HN 0.905 nan 8.230 nan 0.000 0.452 86 V N 3.473 123.467 119.914 0.134 0.000 3.427 86 V HA 0.434 4.588 4.120 0.057 0.000 0.305 86 V C 0.039 176.212 176.094 0.131 0.000 1.412 86 V CA 0.076 62.505 62.300 0.214 0.000 1.086 86 V CB 0.361 32.277 31.823 0.155 0.000 0.964 86 V HN 0.483 nan 8.190 nan 0.000 0.439 87 V N 1.327 121.287 119.914 0.076 0.000 2.817 87 V HA 0.631 4.786 4.120 0.057 0.000 0.303 87 V C 0.234 176.293 176.094 -0.059 0.000 1.151 87 V CA 0.491 62.787 62.300 -0.007 0.000 0.929 87 V CB 2.399 34.220 31.823 -0.004 0.000 1.030 87 V HN 0.686 nan 8.190 nan 0.000 0.427 88 T N 4.138 118.553 114.554 -0.232 0.000 2.788 88 T HA 0.422 4.806 4.350 0.057 0.000 0.287 88 T C -1.937 172.562 174.700 -0.335 0.000 1.007 88 T CA -1.031 60.824 62.100 -0.408 0.000 1.005 88 T CB 1.193 69.298 68.868 -1.272 0.000 1.012 88 T HN 0.537 nan 8.240 nan 0.000 0.530 89 P HA 0.119 nan 4.420 nan 0.000 0.237 89 P C 0.319 177.718 177.300 0.165 0.000 1.178 89 P CA 0.449 63.575 63.100 0.044 0.000 0.766 89 P CB -0.314 31.473 31.700 0.144 0.000 0.876 90 W N -1.271 120.093 121.300 0.108 0.000 3.015 90 W HA 0.535 5.229 4.660 0.057 0.000 0.429 90 W C -0.237 176.339 176.519 0.094 0.000 0.976 90 W CA -0.644 56.753 57.345 0.087 0.000 2.086 90 W CB -0.877 28.632 29.460 0.081 0.000 1.125 90 W HN -0.330 nan 8.180 nan 0.000 0.721 91 L N 0.536 121.710 121.223 -0.081 0.000 3.898 91 L HA -0.247 4.127 4.340 0.057 0.000 0.407 91 L C 0.591 177.425 176.870 -0.061 0.000 1.207 91 L CA 0.564 55.380 54.840 -0.039 0.000 0.931 91 L CB -2.138 39.955 42.059 0.057 0.000 2.014 91 L HN 0.419 nan 8.230 nan 0.000 0.858 92 A N -0.288 122.381 122.820 -0.251 0.000 2.274 92 A HA 0.727 5.082 4.320 0.057 0.000 0.309 92 A C -2.131 175.381 177.584 -0.119 0.000 1.226 92 A CA -1.377 50.588 52.037 -0.120 0.000 0.853 92 A CB 0.456 19.398 19.000 -0.096 0.000 1.146 92 A HN 0.011 nan 8.150 nan 0.000 0.518 93 P HA 0.142 nan 4.420 nan 0.000 0.265 93 P C -0.743 176.525 177.300 -0.052 0.000 1.193 93 P CA 0.472 63.559 63.100 -0.022 0.000 0.765 93 P CB 0.341 32.039 31.700 -0.003 0.000 0.823 94 I N 2.957 123.519 120.570 -0.013 0.000 2.321 94 I HA 0.179 4.384 4.170 0.057 0.000 0.291 94 I C -0.143 175.943 176.117 -0.053 0.000 0.998 94 I CA -0.964 60.291 61.300 -0.076 0.000 1.227 94 I CB 1.459 39.474 38.000 0.024 0.000 1.368 94 I HN -0.027 nan 8.210 nan 0.000 0.466 95 V N 6.460 126.230 119.914 -0.240 0.000 2.353 95 V HA 0.203 4.357 4.120 0.057 0.000 0.264 95 V C -0.612 175.471 176.094 -0.019 0.000 1.049 95 V CA -0.270 61.970 62.300 -0.099 0.000 0.896 95 V CB -0.289 31.334 31.823 -0.333 0.000 1.025 95 V HN 0.585 nan 8.190 nan 0.000 0.475 96 W N 1.775 123.207 121.300 0.220 0.000 2.820 96 W HA 0.599 5.291 4.660 0.054 0.000 0.350 96 W C 0.218 176.852 176.519 0.193 0.000 1.116 96 W CA -1.019 56.438 57.345 0.187 0.000 1.146 96 W CB 0.947 30.441 29.460 0.056 0.000 1.433 96 W HN 0.383 nan 8.180 nan 0.000 0.561 97 E N 0.527 120.930 120.200 0.339 0.000 2.415 97 E HA 0.359 4.743 4.350 0.057 0.000 0.263 97 E C 0.985 177.556 176.600 -0.048 0.000 0.995 97 E CA 1.832 58.251 56.400 0.031 0.000 0.915 97 E CB 0.353 30.067 29.700 0.023 0.000 0.951 97 E HN 0.676 nan 8.360 nan 0.000 0.449 98 G N 2.842 111.490 108.800 -0.252 0.000 2.176 98 G HA2 -0.295 3.699 3.960 0.057 0.000 0.232 98 G HA3 -0.295 3.699 3.960 0.057 0.000 0.232 98 G C 0.821 175.651 174.900 -0.117 0.000 0.986 98 G CA 0.755 45.747 45.100 -0.180 0.000 0.643 98 G HN 0.822 nan 8.290 nan 0.000 0.522 99 T N -1.689 112.826 114.554 -0.064 0.000 3.022 99 T HA 0.591 4.975 4.350 0.057 0.000 0.250 99 T C 0.569 175.358 174.700 0.149 0.000 1.060 99 T CA 0.737 62.893 62.100 0.093 0.000 1.013 99 T CB -0.053 68.961 68.868 0.243 0.000 0.982 99 T HN 1.343 nan 8.240 nan 0.000 0.508 100 F N -0.234 119.725 119.950 0.015 0.000 2.588 100 F HA 0.766 5.326 4.527 0.055 0.000 0.314 100 F C -0.945 174.830 175.800 -0.042 0.000 1.069 100 F CA -1.799 56.191 58.000 -0.016 0.000 0.931 100 F CB 1.071 40.063 39.000 -0.013 0.000 1.260 100 F HN -0.229 nan 8.300 nan 0.000 0.465 101 N N 2.719 121.464 118.700 0.076 0.000 2.546 101 N HA 0.193 4.967 4.740 0.057 0.000 0.238 101 N C 0.327 175.902 175.510 0.108 0.000 0.984 101 N CA -0.412 52.632 53.050 -0.010 0.000 0.935 101 N CB 1.161 39.579 38.487 -0.115 0.000 1.122 101 N HN 0.891 nan 8.380 nan 0.000 0.510 102 I N 2.842 123.514 120.570 0.170 0.000 2.454 102 I HA -0.171 4.034 4.170 0.057 0.000 0.254 102 I C 1.206 177.383 176.117 0.100 0.000 1.156 102 I CA 1.259 62.674 61.300 0.191 0.000 1.433 102 I CB 0.036 38.103 38.000 0.112 0.000 1.082 102 I HN 0.493 nan 8.210 nan 0.000 0.432 103 D N 0.271 120.700 120.400 0.049 0.000 2.144 103 D HA -0.165 4.509 4.640 0.057 0.000 0.199 103 D C 2.322 178.646 176.300 0.039 0.000 0.984 103 D CA 1.509 55.542 54.000 0.054 0.000 0.834 103 D CB -0.124 40.712 40.800 0.061 0.000 0.955 103 D HN 0.399 nan 8.370 nan 0.000 0.465 104 I N 0.506 121.047 120.570 -0.049 0.000 2.252 104 I HA -0.210 3.994 4.170 0.057 0.000 0.245 104 I C 2.423 178.562 176.117 0.037 0.000 1.102 104 I CA 0.625 61.877 61.300 -0.081 0.000 1.385 104 I CB -0.115 37.731 38.000 -0.256 0.000 1.064 104 I HN -0.057 nan 8.210 nan 0.000 0.414 105 L N 0.346 121.622 121.223 0.089 0.000 2.056 105 L HA -0.194 4.181 4.340 0.057 0.000 0.207 105 L C 2.334 179.384 176.870 0.300 0.000 1.078 105 L CA 1.114 56.074 54.840 0.200 0.000 0.749 105 L CB -0.753 41.406 42.059 0.167 0.000 0.901 105 L HN 0.285 nan 8.230 nan 0.000 0.433 106 N N 0.152 118.990 118.700 0.230 0.000 2.069 106 N HA -0.251 4.523 4.740 0.057 0.000 0.191 106 N C 1.777 177.443 175.510 0.260 0.000 1.031 106 N CA 1.484 54.717 53.050 0.306 0.000 0.852 106 N CB -0.180 38.443 38.487 0.226 0.000 1.018 106 N HN 0.377 nan 8.380 nan 0.000 0.423 107 E N 0.923 121.217 120.200 0.157 0.000 2.058 107 E HA -0.212 4.172 4.350 0.057 0.000 0.194 107 E C 1.862 178.519 176.600 0.096 0.000 0.997 107 E CA 1.307 57.774 56.400 0.112 0.000 0.801 107 E CB 0.039 29.790 29.700 0.085 0.000 0.746 107 E HN 0.413 nan 8.360 nan 0.000 0.450 108 Q N -0.749 119.092 119.800 0.068 0.000 2.030 108 Q HA -0.184 4.191 4.340 0.057 0.000 0.204 108 Q C 2.086 178.026 176.000 -0.100 0.000 0.986 108 Q CA 1.851 57.612 55.803 -0.070 0.000 0.843 108 Q CB -0.213 28.410 28.738 -0.192 0.000 0.904 108 Q HN 0.349 nan 8.270 nan 0.000 0.420 109 F N 0.210 120.204 119.950 0.072 0.000 2.206 109 F HA -0.096 4.466 4.527 0.059 0.000 0.298 109 F C 2.398 178.299 175.800 0.168 0.000 1.090 109 F CA 0.705 58.762 58.000 0.095 0.000 1.323 109 F CB 0.039 39.027 39.000 -0.020 0.000 1.028 109 F HN -0.067 nan 8.300 nan 0.000 0.492 110 R N 0.354 121.060 120.500 0.345 0.000 2.148 110 R HA -0.047 4.327 4.340 0.057 0.000 0.227 110 R C 2.202 178.567 176.300 0.108 0.000 1.103 110 R CA 0.758 56.969 56.100 0.185 0.000 0.983 110 R CB -1.088 29.255 30.300 0.071 0.000 0.874 110 R HN 0.362 nan 8.270 nan 0.000 0.451 111 L N 0.938 122.209 121.223 0.080 0.000 2.191 111 L HA -0.154 4.221 4.340 0.057 0.000 0.212 111 L C 1.623 178.517 176.870 0.040 0.000 1.103 111 L CA 1.096 55.960 54.840 0.040 0.000 0.769 111 L CB -0.151 41.917 42.059 0.016 0.000 0.908 111 L HN 0.072 nan 8.230 nan 0.000 0.438 112 Q N -0.663 119.170 119.800 0.055 0.000 2.280 112 Q HA 0.018 4.393 4.340 0.057 0.000 0.201 112 Q C 0.157 176.218 176.000 0.101 0.000 0.890 112 Q CA -0.090 55.749 55.803 0.061 0.000 0.947 112 Q CB -0.181 28.585 28.738 0.047 0.000 1.081 112 Q HN 0.316 nan 8.270 nan 0.000 0.502 113 N N 1.403 120.172 118.700 0.114 0.000 2.714 113 N HA -0.137 4.637 4.740 0.057 0.000 0.252 113 N C -1.155 174.452 175.510 0.162 0.000 1.014 113 N CA 0.729 53.850 53.050 0.119 0.000 0.735 113 N CB -1.104 37.430 38.487 0.078 0.000 0.924 113 N HN 0.081 nan 8.380 nan 0.000 0.540 114 T N 1.175 115.874 114.554 0.242 0.000 2.871 114 T HA 0.126 4.510 4.350 0.057 0.000 0.296 114 T C 0.416 175.255 174.700 0.233 0.000 0.998 114 T CA 0.488 62.763 62.100 0.292 0.000 1.162 114 T CB 0.448 69.570 68.868 0.423 0.000 0.947 114 T HN 0.220 nan 8.240 nan 0.000 0.536 115 T N 4.344 119.026 114.554 0.214 0.000 2.792 115 T HA 0.549 4.934 4.350 0.057 0.000 0.280 115 T C -0.141 174.689 174.700 0.217 0.000 0.990 115 T CA -0.525 61.682 62.100 0.180 0.000 0.960 115 T CB 0.625 69.588 68.868 0.160 0.000 0.939 115 T HN 0.318 nan 8.240 nan 0.000 0.439 116 I N 2.626 123.302 120.570 0.177 0.000 2.362 116 I HA 0.520 4.725 4.170 0.057 0.000 0.289 116 I C 0.855 177.133 176.117 0.269 0.000 0.994 116 I CA -0.268 61.162 61.300 0.216 0.000 1.158 116 I CB 1.600 39.648 38.000 0.080 0.000 1.315 116 I HN 0.707 nan 8.210 nan 0.000 0.451 117 G N 5.973 114.984 108.800 0.352 0.000 2.348 117 G HA2 0.583 4.578 3.960 0.057 0.000 0.312 117 G HA3 0.583 4.578 3.960 0.057 0.000 0.312 117 G C -1.285 173.864 174.900 0.415 0.000 1.126 117 G CA -0.377 45.009 45.100 0.476 0.000 0.865 117 G HN 0.455 nan 8.290 nan 0.000 0.474 118 L N 2.880 124.321 121.223 0.362 0.000 2.316 118 L HA 0.587 4.961 4.340 0.057 0.000 0.280 118 L C 0.626 177.670 176.870 0.289 0.000 1.006 118 L CA -0.492 54.487 54.840 0.232 0.000 0.836 118 L CB 1.644 43.712 42.059 0.015 0.000 1.221 118 L HN 0.612 nan 8.230 nan 0.000 0.418 119 T N 2.057 116.730 114.554 0.198 0.000 2.875 119 T HA 0.732 5.116 4.350 0.057 0.000 0.284 119 T C -0.526 174.197 174.700 0.038 0.000 0.995 119 T CA -0.711 61.473 62.100 0.140 0.000 1.060 119 T CB 1.689 70.591 68.868 0.056 0.000 0.967 119 T HN 0.566 nan 8.240 nan 0.000 0.476 120 V N 3.144 123.039 119.914 -0.031 0.000 2.891 120 V HA 0.623 4.777 4.120 0.057 0.000 0.304 120 V C -1.914 174.053 176.094 -0.212 0.000 1.171 120 V CA -1.158 61.066 62.300 -0.127 0.000 0.943 120 V CB 1.735 33.346 31.823 -0.353 0.000 1.037 120 V HN 0.912 nan 8.190 nan 0.000 0.427 121 F N 4.784 124.673 119.950 -0.102 0.000 2.408 121 F HA 0.823 5.383 4.527 0.056 0.000 0.344 121 F C 0.640 176.403 175.800 -0.060 0.000 1.112 121 F CA -0.069 57.895 58.000 -0.060 0.000 1.096 121 F CB 2.073 40.987 39.000 -0.144 0.000 1.129 121 F HN 0.667 nan 8.300 nan 0.000 0.486 122 A N 5.515 128.404 122.820 0.115 0.000 2.984 122 A HA 0.678 5.032 4.320 0.057 0.000 0.320 122 A C -0.885 176.784 177.584 0.142 0.000 1.142 122 A CA -0.281 51.838 52.037 0.136 0.000 0.772 122 A CB -0.226 18.823 19.000 0.081 0.000 1.195 122 A HN 0.700 nan 8.150 nan 0.000 0.459 123 I N 1.815 122.473 120.570 0.148 0.000 2.493 123 I HA 0.395 4.599 4.170 0.057 0.000 0.298 123 I C 0.625 176.829 176.117 0.145 0.000 0.998 123 I CA -0.620 60.749 61.300 0.116 0.000 1.137 123 I CB 1.950 40.003 38.000 0.089 0.000 1.310 123 I HN 0.856 nan 8.210 nan 0.000 0.445 124 K N 3.205 123.675 120.400 0.115 0.000 1.779 124 K HA -0.305 4.049 4.320 0.057 0.000 0.128 124 K C 0.822 177.511 176.600 0.147 0.000 1.288 124 K CA 1.685 58.043 56.287 0.119 0.000 0.398 124 K CB -0.699 31.873 32.500 0.119 0.000 0.609 124 K HN 0.565 nan 8.250 nan 0.000 0.874 125 K N 0.166 120.674 120.400 0.179 0.000 2.439 125 K HA -0.062 4.292 4.320 0.057 0.000 0.197 125 K C 1.771 178.394 176.600 0.039 0.000 1.041 125 K CA 1.152 57.477 56.287 0.063 0.000 0.970 125 K CB -0.098 32.402 32.500 -0.000 0.000 0.773 125 K HN 0.292 nan 8.250 nan 0.000 0.479 126 Y N 0.664 121.015 120.300 0.084 0.000 2.578 126 Y HA -0.113 4.473 4.550 0.059 0.000 0.297 126 Y C 2.036 178.026 175.900 0.149 0.000 1.176 126 Y CA 0.115 58.359 58.100 0.241 0.000 1.315 126 Y CB -0.429 38.202 38.460 0.286 0.000 1.031 126 Y HN -0.096 nan 8.280 nan 0.000 0.524 127 V N -2.803 117.206 119.914 0.158 0.000 2.720 127 V HA -0.183 3.971 4.120 0.057 0.000 0.256 127 V C 2.193 178.282 176.094 -0.009 0.000 1.082 127 V CA 1.460 63.804 62.300 0.074 0.000 1.101 127 V CB -1.251 30.592 31.823 0.033 0.000 0.693 127 V HN 0.275 nan 8.190 nan 0.000 0.479 128 A N -0.156 122.577 122.820 -0.145 0.000 2.067 128 A HA 0.081 4.435 4.320 0.057 0.000 0.219 128 A C 1.834 179.255 177.584 -0.271 0.000 1.158 128 A CA 1.487 53.361 52.037 -0.271 0.000 0.661 128 A CB -0.851 17.877 19.000 -0.454 0.000 0.801 128 A HN 0.615 nan 8.150 nan 0.000 0.452 129 F N -0.696 119.246 119.950 -0.013 0.000 2.789 129 F HA 0.160 4.717 4.527 0.051 0.000 0.300 129 F C 1.744 177.585 175.800 0.068 0.000 1.132 129 F CA 0.073 58.083 58.000 0.016 0.000 1.404 129 F CB -0.103 38.905 39.000 0.014 0.000 1.114 129 F HN 0.106 nan 8.300 nan 0.000 0.584 130 L N 0.189 121.525 121.223 0.187 0.000 2.093 130 L HA -0.225 4.149 4.340 0.057 0.000 0.208 130 L C 2.600 179.574 176.870 0.174 0.000 1.085 130 L CA 1.395 56.326 54.840 0.151 0.000 0.755 130 L CB -0.469 41.621 42.059 0.051 0.000 0.904 130 L HN 0.092 nan 8.230 nan 0.000 0.435 131 K N 0.333 120.798 120.400 0.109 0.000 1.991 131 K HA -0.261 4.093 4.320 0.057 0.000 0.212 131 K C 2.157 178.828 176.600 0.118 0.000 1.049 131 K CA 1.790 58.124 56.287 0.080 0.000 0.932 131 K CB -0.224 32.300 32.500 0.039 0.000 0.717 131 K HN 0.065 nan 8.250 nan 0.000 0.441 132 L N 0.784 122.097 121.223 0.151 0.000 2.083 132 L HA -0.100 4.274 4.340 0.057 0.000 0.209 132 L C 2.077 179.081 176.870 0.223 0.000 1.083 132 L CA 1.471 56.410 54.840 0.166 0.000 0.752 132 L CB -0.614 41.545 42.059 0.168 0.000 0.899 132 L HN 0.290 nan 8.230 nan 0.000 0.433 133 F N -0.475 119.561 119.950 0.143 0.000 2.102 133 F HA -0.235 4.325 4.527 0.055 0.000 0.298 133 F C 2.009 177.908 175.800 0.165 0.000 1.105 133 F CA 1.937 60.055 58.000 0.196 0.000 1.239 133 F CB -0.226 38.865 39.000 0.153 0.000 0.991 133 F HN 0.024 nan 8.300 nan 0.000 0.474 134 L N -0.088 121.269 121.223 0.224 0.000 2.156 134 L HA -0.119 4.255 4.340 0.057 0.000 0.208 134 L C 2.330 179.150 176.870 -0.082 0.000 1.095 134 L CA 1.235 56.037 54.840 -0.063 0.000 0.770 134 L CB -0.679 41.316 42.059 -0.107 0.000 0.914 134 L HN 0.176 nan 8.230 nan 0.000 0.439 135 E N -0.225 119.975 120.200 0.001 0.000 2.077 135 E HA -0.203 4.182 4.350 0.057 0.000 0.193 135 E C 2.125 178.735 176.600 0.016 0.000 0.989 135 E CA 1.937 58.340 56.400 0.006 0.000 0.800 135 E CB -0.098 29.621 29.700 0.033 0.000 0.746 135 E HN 0.569 nan 8.360 nan 0.000 0.452 136 T N -1.109 113.489 114.554 0.074 0.000 2.942 136 T HA 0.120 4.504 4.350 0.057 0.000 0.265 136 T C 2.105 176.839 174.700 0.056 0.000 1.062 136 T CA 0.657 62.856 62.100 0.166 0.000 1.139 136 T CB -0.064 69.000 68.868 0.328 0.000 0.883 136 T HN 0.138 nan 8.240 nan 0.000 0.468 137 A N 2.050 124.784 122.820 -0.143 0.000 1.940 137 A HA -0.118 4.236 4.320 0.057 0.000 0.219 137 A C 2.419 179.872 177.584 -0.219 0.000 1.176 137 A CA 1.438 53.139 52.037 -0.560 0.000 0.631 137 A CB -0.563 18.154 19.000 -0.471 0.000 0.814 137 A HN 0.429 nan 8.150 nan 0.000 0.446 138 E N 0.060 120.213 120.200 -0.078 0.000 2.204 138 E HA -0.127 4.257 4.350 0.057 0.000 0.194 138 E C 1.792 178.321 176.600 -0.118 0.000 0.989 138 E CA 1.090 57.469 56.400 -0.035 0.000 0.824 138 E CB -0.184 29.508 29.700 -0.014 0.000 0.756 138 E HN 0.688 nan 8.360 nan 0.000 0.477 139 K N -0.619 119.661 120.400 -0.199 0.000 2.305 139 K HA -0.009 4.346 4.320 0.057 0.000 0.199 139 K C 1.417 177.686 176.600 -0.552 0.000 1.047 139 K CA 0.711 56.761 56.287 -0.394 0.000 0.976 139 K CB 0.279 32.458 32.500 -0.536 0.000 0.765 139 K HN 0.169 nan 8.250 nan 0.000 0.474 140 H N -2.286 116.718 119.070 -0.109 0.000 3.643 140 H HA 0.098 4.688 4.556 0.057 0.000 0.256 140 H C -0.679 174.495 175.328 -0.257 0.000 1.107 140 H CA -0.304 55.675 56.048 -0.115 0.000 1.175 140 H CB 0.472 30.235 29.762 0.001 0.000 1.519 140 H HN -0.024 nan 8.280 nan 0.000 0.565 141 F N 3.523 123.181 119.950 -0.487 0.000 2.371 141 F HA 0.295 4.856 4.527 0.056 0.000 0.363 141 F C 0.635 176.233 175.800 -0.335 0.000 1.122 141 F CA -0.611 57.049 58.000 -0.567 0.000 1.129 141 F CB 0.397 38.843 39.000 -0.924 0.000 1.173 141 F HN -0.041 nan 8.300 nan 0.000 0.489 142 M N 4.771 123.892 119.600 -0.798 0.000 2.461 142 M HA -0.177 4.337 4.480 0.057 0.000 0.203 142 M C -0.696 175.487 176.300 -0.196 0.000 0.428 142 M CA 0.306 55.236 55.300 -0.618 0.000 0.509 142 M CB -2.751 29.327 32.600 -0.869 0.000 1.851 142 M HN 0.169 nan 8.290 nan 0.000 0.834 143 V N 0.382 120.221 119.914 -0.124 0.000 2.585 143 V HA 0.445 4.599 4.120 0.057 0.000 0.296 143 V C 1.663 177.732 176.094 -0.041 0.000 1.035 143 V CA 1.525 63.786 62.300 -0.065 0.000 1.084 143 V CB 0.980 32.773 31.823 -0.050 0.000 0.953 143 V HN 0.932 nan 8.190 nan 0.000 0.483 144 G N 3.363 112.105 108.800 -0.096 0.000 2.213 144 G HA2 -0.165 3.829 3.960 0.057 0.000 0.226 144 G HA3 -0.165 3.829 3.960 0.057 0.000 0.226 144 G C 0.170 174.857 174.900 -0.354 0.000 0.992 144 G CA -0.097 44.877 45.100 -0.209 0.000 0.632 144 G HN 0.692 nan 8.290 nan 0.000 0.511 145 H N 0.259 119.278 119.070 -0.084 0.000 2.595 145 H HA 0.517 5.107 4.556 0.057 0.000 0.346 145 H C 0.457 175.743 175.328 -0.070 0.000 1.181 145 H CA -0.636 55.368 56.048 -0.074 0.000 1.242 145 H CB 0.949 30.634 29.762 -0.129 0.000 1.652 145 H HN 0.157 nan 8.280 nan 0.000 0.548 146 R N 0.912 121.470 120.500 0.097 0.000 2.347 146 R HA 0.332 4.707 4.340 0.057 0.000 0.304 146 R C -0.752 175.567 176.300 0.033 0.000 1.072 146 R CA -0.266 55.863 56.100 0.048 0.000 0.980 146 R CB 0.549 30.894 30.300 0.074 0.000 0.986 146 R HN 0.166 nan 8.270 nan 0.000 0.448 147 V N 2.772 122.667 119.914 -0.031 0.000 2.709 147 V HA 0.243 4.397 4.120 0.057 0.000 0.308 147 V C -0.961 175.054 176.094 -0.131 0.000 1.062 147 V CA -0.809 61.439 62.300 -0.087 0.000 0.901 147 V CB 1.953 33.647 31.823 -0.216 0.000 1.003 147 V HN 0.780 nan 8.190 nan 0.000 0.425 148 H N 3.022 121.984 119.070 -0.180 0.000 2.744 148 H HA 0.573 5.163 4.556 0.057 0.000 0.339 148 H C -1.464 173.630 175.328 -0.391 0.000 1.004 148 H CA -0.512 55.366 56.048 -0.283 0.000 1.257 148 H CB 1.112 30.756 29.762 -0.195 0.000 1.552 148 H HN 0.615 nan 8.280 nan 0.000 0.522 149 Y N 3.861 124.111 120.300 -0.083 0.000 2.304 149 Y HA 0.167 4.752 4.550 0.057 0.000 0.328 149 Y C -0.644 175.088 175.900 -0.280 0.000 1.123 149 Y CA -0.272 57.782 58.100 -0.077 0.000 1.218 149 Y CB 0.645 39.088 38.460 -0.028 0.000 1.207 149 Y HN 0.561 nan 8.280 nan 0.000 0.495 150 Y N 1.685 122.094 120.300 0.181 0.000 2.338 150 Y HA 0.467 5.051 4.550 0.057 0.000 0.328 150 Y C -0.703 175.041 175.900 -0.260 0.000 0.965 150 Y CA -1.093 56.923 58.100 -0.140 0.000 1.208 150 Y CB 1.265 39.542 38.460 -0.305 0.000 1.132 150 Y HN 0.253 nan 8.280 nan 0.000 0.469 151 V N 5.284 125.083 119.914 -0.193 0.000 2.333 151 V HA 0.252 4.406 4.120 0.057 0.000 0.274 151 V C -0.514 175.375 176.094 -0.341 0.000 1.028 151 V CA -0.761 61.422 62.300 -0.194 0.000 0.851 151 V CB -0.038 31.709 31.823 -0.128 0.000 1.000 151 V HN 0.470 nan 8.190 nan 0.000 0.456 152 F N 3.355 123.035 119.950 -0.450 0.000 2.411 152 F HA 0.614 5.175 4.527 0.056 0.000 0.355 152 F C 0.638 176.295 175.800 -0.238 0.000 1.117 152 F CA 0.075 57.801 58.000 -0.458 0.000 1.139 152 F CB 1.652 40.051 39.000 -1.002 0.000 1.120 152 F HN 0.453 nan 8.300 nan 0.000 0.493 153 T N 1.380 115.948 114.554 0.024 0.000 2.894 153 T HA 0.225 4.609 4.350 0.057 0.000 0.309 153 T C 0.035 174.765 174.700 0.051 0.000 1.208 153 T CA -0.763 61.363 62.100 0.044 0.000 1.016 153 T CB 1.149 70.020 68.868 0.006 0.000 1.192 153 T HN 0.605 nan 8.240 nan 0.000 0.491 154 D N 1.887 122.323 120.400 0.060 0.000 2.339 154 D HA 0.067 4.741 4.640 0.057 0.000 0.217 154 D C 0.308 176.626 176.300 0.029 0.000 1.050 154 D CA 0.286 54.314 54.000 0.047 0.000 0.856 154 D CB 0.271 41.103 40.800 0.052 0.000 0.922 154 D HN 0.564 nan 8.370 nan 0.000 0.518 155 Q N 0.383 120.196 119.800 0.022 0.000 3.122 155 Q HA 0.249 4.623 4.340 0.057 0.000 0.282 155 Q C -2.123 173.875 176.000 -0.003 0.000 0.947 155 Q CA -1.547 54.262 55.803 0.010 0.000 0.812 155 Q CB 2.104 30.851 28.738 0.014 0.000 1.333 155 Q HN -0.006 nan 8.270 nan 0.000 0.430 156 P HA -0.158 nan 4.420 nan 0.000 0.217 156 P C 1.047 178.333 177.300 -0.024 0.000 1.150 156 P CA 1.016 64.101 63.100 -0.025 0.000 0.832 156 P CB 0.309 31.992 31.700 -0.029 0.000 0.787 157 A N 0.149 122.959 122.820 -0.017 0.000 2.070 157 A HA -0.003 4.351 4.320 0.057 0.000 0.220 157 A C 2.159 179.733 177.584 -0.017 0.000 1.159 157 A CA 1.662 53.689 52.037 -0.017 0.000 0.656 157 A CB -1.334 17.658 19.000 -0.013 0.000 0.800 157 A HN 0.220 nan 8.150 nan 0.000 0.453 158 A N -0.649 122.162 122.820 -0.015 0.000 2.251 158 A HA 0.419 4.773 4.320 0.057 0.000 0.209 158 A C 0.696 178.269 177.584 -0.018 0.000 1.187 158 A CA 0.048 52.076 52.037 -0.015 0.000 0.823 158 A CB -0.323 18.670 19.000 -0.010 0.000 0.846 158 A HN 0.211 nan 8.150 nan 0.000 0.486 159 V N 3.479 123.379 119.914 -0.023 0.000 2.479 159 V HA 0.156 4.311 4.120 0.057 0.000 0.281 159 V C -1.829 174.248 176.094 -0.030 0.000 1.031 159 V CA -1.288 60.994 62.300 -0.029 0.000 1.038 159 V CB 0.503 32.300 31.823 -0.043 0.000 0.981 159 V HN 0.403 nan 8.190 nan 0.000 0.478 160 P HA 0.245 nan 4.420 nan 0.000 0.275 160 P C -0.597 176.682 177.300 -0.034 0.000 1.227 160 P CA -0.537 62.548 63.100 -0.025 0.000 0.781 160 P CB 0.710 32.401 31.700 -0.015 0.000 0.906 161 R N 1.628 122.109 120.500 -0.031 0.000 2.419 161 R HA 0.334 4.708 4.340 0.057 0.000 0.305 161 R C -0.281 175.998 176.300 -0.034 0.000 1.242 161 R CA -0.402 55.677 56.100 -0.035 0.000 1.105 161 R CB 0.078 30.361 30.300 -0.028 0.000 1.116 161 R HN 0.289 nan 8.270 nan 0.000 0.523 162 V N 2.572 122.459 119.914 -0.045 0.000 2.539 162 V HA 0.184 4.338 4.120 0.057 0.000 0.292 162 V C 0.531 176.602 176.094 -0.039 0.000 1.045 162 V CA -0.551 61.724 62.300 -0.043 0.000 0.945 162 V CB 2.012 33.797 31.823 -0.063 0.000 0.993 162 V HN 0.649 nan 8.190 nan 0.000 0.464 163 T N 6.656 121.194 114.554 -0.027 0.000 2.851 163 T HA 0.494 4.879 4.350 0.057 0.000 0.298 163 T C -0.192 174.501 174.700 -0.013 0.000 0.977 163 T CA -0.018 62.070 62.100 -0.020 0.000 1.126 163 T CB 0.185 69.043 68.868 -0.016 0.000 0.916 163 T HN 0.328 nan 8.240 nan 0.000 0.529 164 L N 2.053 123.273 121.223 -0.005 0.000 2.334 164 L HA 0.650 5.024 4.340 0.057 0.000 0.273 164 L C 1.159 178.032 176.870 0.005 0.000 1.013 164 L CA -1.242 53.610 54.840 0.019 0.000 0.816 164 L CB 1.461 43.546 42.059 0.042 0.000 1.278 164 L HN 0.717 nan 8.230 nan 0.000 0.431 165 G N -0.011 108.794 108.800 0.007 0.000 2.634 165 G HA2 0.202 4.196 3.960 0.057 0.000 0.255 165 G HA3 0.202 4.196 3.960 0.057 0.000 0.255 165 G C -0.054 174.836 174.900 -0.017 0.000 1.205 165 G CA -0.216 44.878 45.100 -0.011 0.000 0.884 165 G HN 0.506 nan 8.290 nan 0.000 0.549 166 T N -0.883 113.657 114.554 -0.023 0.000 2.946 166 T HA 0.372 4.756 4.350 0.057 0.000 0.311 166 T C 1.631 176.312 174.700 -0.031 0.000 1.063 166 T CA 1.923 64.007 62.100 -0.026 0.000 1.139 166 T CB -0.086 68.767 68.868 -0.025 0.000 0.994 166 T HN 2.024 nan 8.240 nan 0.000 0.547 167 G N 3.914 112.695 108.800 -0.032 0.000 2.143 167 G HA2 -0.220 3.774 3.960 0.057 0.000 0.249 167 G HA3 -0.220 3.774 3.960 0.057 0.000 0.249 167 G C 0.055 174.925 174.900 -0.049 0.000 0.981 167 G CA 0.332 45.413 45.100 -0.032 0.000 0.665 167 G HN 0.853 nan 8.290 nan 0.000 0.528 168 R N -0.686 119.777 120.500 -0.061 0.000 2.628 168 R HA 0.701 5.076 4.340 0.057 0.000 0.288 168 R C -0.732 175.501 176.300 -0.112 0.000 0.980 168 R CA -0.767 55.281 56.100 -0.087 0.000 0.891 168 R CB 1.620 31.902 30.300 -0.029 0.000 1.188 168 R HN 0.211 nan 8.270 nan 0.000 0.450 169 Q N 1.283 120.943 119.800 -0.233 0.000 2.456 169 Q HA 0.602 4.976 4.340 0.057 0.000 0.283 169 Q C -1.703 174.090 176.000 -0.345 0.000 1.084 169 Q CA -0.774 54.812 55.803 -0.362 0.000 0.801 169 Q CB 3.076 31.416 28.738 -0.663 0.000 1.434 169 Q HN 0.496 nan 8.270 nan 0.000 0.419 170 L N 0.014 121.100 121.223 -0.230 0.000 2.408 170 L HA 0.823 5.198 4.340 0.057 0.000 0.268 170 L C -1.376 175.445 176.870 -0.081 0.000 0.986 170 L CA -0.176 54.619 54.840 -0.075 0.000 0.820 170 L CB 2.152 44.209 42.059 -0.004 0.000 1.303 170 L HN 0.606 nan 8.230 nan 0.000 0.411 171 S N 2.640 118.326 115.700 -0.023 0.000 2.536 171 S HA 0.682 5.186 4.470 0.057 0.000 0.298 171 S C -0.966 173.585 174.600 -0.082 0.000 1.083 171 S CA -0.566 57.628 58.200 -0.010 0.000 0.995 171 S CB 2.160 65.408 63.200 0.080 0.000 1.058 171 S HN 0.377 nan 8.310 nan 0.000 0.488 172 V N 3.567 123.420 119.914 -0.103 0.000 2.398 172 V HA 0.482 4.636 4.120 0.057 0.000 0.286 172 V C -0.697 175.284 176.094 -0.188 0.000 1.026 172 V CA -0.554 61.658 62.300 -0.146 0.000 0.868 172 V CB 0.992 32.756 31.823 -0.098 0.000 0.982 172 V HN 0.688 nan 8.190 nan 0.000 0.443 173 L N 4.260 125.300 121.223 -0.305 0.000 2.319 173 L HA 0.550 4.924 4.340 0.057 0.000 0.281 173 L C 0.105 176.865 176.870 -0.184 0.000 1.005 173 L CA -0.342 54.309 54.840 -0.315 0.000 0.828 173 L CB 1.804 43.465 42.059 -0.665 0.000 1.227 173 L HN 0.651 nan 8.230 nan 0.000 0.415 174 E N 2.946 123.102 120.200 -0.073 0.000 2.313 174 E HA 0.377 4.761 4.350 0.057 0.000 0.276 174 E C -0.721 175.910 176.600 0.052 0.000 1.031 174 E CA -0.618 55.777 56.400 -0.008 0.000 0.857 174 E CB 1.557 31.255 29.700 -0.003 0.000 1.040 174 E HN 0.430 nan 8.360 nan 0.000 0.408 175 V N 1.892 121.858 119.914 0.088 0.000 2.630 175 V HA 0.784 4.938 4.120 0.057 0.000 0.305 175 V C 0.521 176.666 176.094 0.085 0.000 1.046 175 V CA -0.292 62.086 62.300 0.130 0.000 0.934 175 V CB 1.396 33.329 31.823 0.183 0.000 1.003 175 V HN 0.705 nan 8.190 nan 0.000 0.451 184 V N 0.114 120.002 119.914 -0.044 0.000 3.354 184 V HA 0.232 4.387 4.120 0.057 0.000 0.258 184 V C 2.369 178.399 176.094 -0.107 0.000 1.159 184 V CA 2.079 64.337 62.300 -0.071 0.000 1.125 184 V CB -0.164 31.616 31.823 -0.071 0.000 0.774 184 V HN 0.432 nan 8.190 nan 0.000 0.464 185 S N 0.729 116.372 115.700 -0.094 0.000 2.402 185 S HA -0.207 4.297 4.470 0.057 0.000 0.233 185 S C 1.815 176.373 174.600 -0.070 0.000 1.030 185 S CA 2.514 60.660 58.200 -0.089 0.000 1.003 185 S CB -0.516 62.670 63.200 -0.024 0.000 0.813 185 S HN 0.720 nan 8.310 nan 0.000 0.477 186 M N 0.229 119.792 119.600 -0.061 0.000 2.556 186 M HA 0.126 4.640 4.480 0.057 0.000 0.245 186 M C 2.100 178.307 176.300 -0.154 0.000 1.128 186 M CA 0.253 55.516 55.300 -0.062 0.000 1.069 186 M CB -0.151 32.468 32.600 0.032 0.000 1.469 186 M HN 0.309 nan 8.290 nan 0.000 0.494 187 R N 1.455 121.844 120.500 -0.186 0.000 2.083 187 R HA -0.203 4.172 4.340 0.057 0.000 0.237 187 R C 2.253 178.323 176.300 -0.383 0.000 1.137 187 R CA 1.960 57.920 56.100 -0.233 0.000 0.951 187 R CB -0.200 29.986 30.300 -0.189 0.000 0.851 187 R HN 0.310 nan 8.270 nan 0.000 0.434 188 R N -0.178 119.993 120.500 -0.548 0.000 2.073 188 R HA -0.110 4.265 4.340 0.057 0.000 0.234 188 R C 2.144 178.220 176.300 -0.373 0.000 1.134 188 R CA 1.829 57.436 56.100 -0.822 0.000 0.952 188 R CB -0.133 29.674 30.300 -0.822 0.000 0.850 188 R HN 0.227 nan 8.270 nan 0.000 0.433 189 M N 0.930 120.379 119.600 -0.250 0.000 2.175 189 M HA -0.104 4.410 4.480 0.057 0.000 0.264 189 M C 2.168 178.320 176.300 -0.246 0.000 1.063 189 M CA 1.416 56.618 55.300 -0.164 0.000 1.119 189 M CB -1.030 31.497 32.600 -0.121 0.000 1.377 189 M HN 0.350 nan 8.290 nan 0.000 0.415 190 E N 0.666 120.599 120.200 -0.446 0.000 2.038 190 E HA -0.198 4.186 4.350 0.057 0.000 0.195 190 E C 1.993 178.421 176.600 -0.288 0.000 1.000 190 E CA 1.423 57.391 56.400 -0.720 0.000 0.803 190 E CB -0.012 29.267 29.700 -0.702 0.000 0.750 190 E HN 0.467 nan 8.360 nan 0.000 0.448 191 M N 0.070 119.567 119.600 -0.172 0.000 2.132 191 M HA -0.116 4.399 4.480 0.057 0.000 0.263 191 M C 2.465 178.774 176.300 0.015 0.000 1.065 191 M CA 1.151 56.433 55.300 -0.030 0.000 1.122 191 M CB -0.250 32.356 32.600 0.010 0.000 1.365 191 M HN 0.159 nan 8.290 nan 0.000 0.411 192 I N -0.634 119.919 120.570 -0.029 0.000 2.353 192 I HA -0.231 3.973 4.170 0.057 0.000 0.248 192 I C 2.754 178.964 176.117 0.156 0.000 1.119 192 I CA 0.841 62.203 61.300 0.103 0.000 1.417 192 I CB -0.346 37.715 38.000 0.101 0.000 1.078 192 I HN 0.296 nan 8.210 nan 0.000 0.421 193 S N 0.880 116.603 115.700 0.039 0.000 2.353 193 S HA -0.298 4.207 4.470 0.057 0.000 0.222 193 S C 1.904 176.523 174.600 0.032 0.000 1.035 193 S CA 2.335 60.544 58.200 0.014 0.000 1.025 193 S CB -0.319 62.868 63.200 -0.021 0.000 0.902 193 S HN 0.503 nan 8.310 nan 0.000 0.440 194 D N -0.050 120.379 120.400 0.048 0.000 2.097 194 D HA -0.148 4.526 4.640 0.057 0.000 0.195 194 D C 1.819 178.171 176.300 0.086 0.000 0.989 194 D CA 1.575 55.612 54.000 0.062 0.000 0.827 194 D CB -0.637 40.215 40.800 0.086 0.000 0.966 194 D HN 0.530 nan 8.370 nan 0.000 0.456 195 F N 1.114 121.084 119.950 0.034 0.000 2.134 195 F HA -0.152 4.410 4.527 0.058 0.000 0.299 195 F C 2.400 178.123 175.800 -0.128 0.000 1.097 195 F CA 2.148 60.171 58.000 0.038 0.000 1.264 195 F CB -0.550 38.597 39.000 0.245 0.000 1.001 195 F HN 0.050 nan 8.300 nan 0.000 0.479 196 S N -0.473 115.129 115.700 -0.163 0.000 2.474 196 S HA -0.144 4.360 4.470 0.057 0.000 0.235 196 S C 1.446 175.839 174.600 -0.345 0.000 0.997 196 S CA 1.185 59.200 58.200 -0.308 0.000 0.949 196 S CB -0.706 62.473 63.200 -0.035 0.000 0.766 196 S HN 0.694 nan 8.310 nan 0.000 0.517 197 E N 0.361 120.390 120.200 -0.285 0.000 2.479 197 E HA 0.146 4.530 4.350 0.057 0.000 0.193 197 E C -0.052 176.339 176.600 -0.348 0.000 1.049 197 E CA -0.247 56.003 56.400 -0.249 0.000 0.870 197 E CB 0.261 29.876 29.700 -0.142 0.000 0.944 197 E HN 0.286 nan 8.360 nan 0.000 0.492 198 R N 1.786 121.941 120.500 -0.575 0.000 2.543 198 R HA 0.066 4.440 4.340 0.057 0.000 0.277 198 R C 1.441 177.281 176.300 -0.766 0.000 1.074 198 R CA -0.104 55.530 56.100 -0.776 0.000 1.076 198 R CB 0.311 29.743 30.300 -1.448 0.000 0.993 198 R HN 0.143 nan 8.270 nan 0.000 0.459 199 R N 3.792 123.998 120.500 -0.489 0.000 2.148 199 R HA -0.125 4.249 4.340 0.057 0.000 0.227 199 R C 1.603 177.764 176.300 -0.232 0.000 1.103 199 R CA 1.505 57.436 56.100 -0.281 0.000 0.983 199 R CB -1.166 29.056 30.300 -0.129 0.000 0.874 199 R HN 0.713 nan 8.270 nan 0.000 0.451 200 F N 0.089 119.976 119.950 -0.106 0.000 2.546 200 F HA 0.186 4.747 4.527 0.057 0.000 0.298 200 F C 1.489 177.221 175.800 -0.113 0.000 1.120 200 F CA 0.202 58.154 58.000 -0.080 0.000 1.456 200 F CB -0.432 38.537 39.000 -0.051 0.000 1.088 200 F HN -0.139 nan 8.300 nan 0.000 0.572 201 L N 1.265 122.284 121.223 -0.339 0.000 2.650 201 L HA -0.023 4.351 4.340 0.057 0.000 0.235 201 L C 2.376 179.178 176.870 -0.113 0.000 1.149 201 L CA 0.524 55.237 54.840 -0.213 0.000 0.887 201 L CB -0.880 40.917 42.059 -0.436 0.000 1.021 201 L HN 0.384 nan 8.230 nan 0.000 0.441 202 S N -0.485 115.165 115.700 -0.083 0.000 2.420 202 S HA -0.205 4.299 4.470 0.057 0.000 0.237 202 S C 1.626 176.219 174.600 -0.012 0.000 1.023 202 S CA 1.158 59.326 58.200 -0.054 0.000 0.991 202 S CB -0.148 63.032 63.200 -0.032 0.000 0.792 202 S HN 0.387 nan 8.310 nan 0.000 0.488 203 E N 0.777 120.996 120.200 0.031 0.000 2.385 203 E HA 0.290 4.674 4.350 0.057 0.000 0.194 203 E C 0.139 176.780 176.600 0.068 0.000 1.013 203 E CA -0.105 56.329 56.400 0.057 0.000 0.866 203 E CB -0.114 29.641 29.700 0.092 0.000 0.832 203 E HN 0.417 nan 8.360 nan 0.000 0.500 204 V N 2.459 122.413 119.914 0.065 0.000 2.530 204 V HA 0.032 4.186 4.120 0.057 0.000 0.282 204 V C 0.896 177.006 176.094 0.028 0.000 1.048 204 V CA -0.016 62.343 62.300 0.098 0.000 0.997 204 V CB 1.508 33.408 31.823 0.129 0.000 0.987 204 V HN 0.058 nan 8.190 nan 0.000 0.477 205 D N 2.352 122.775 120.400 0.038 0.000 2.259 205 D HA 0.079 4.753 4.640 0.057 0.000 0.216 205 D C -0.233 175.837 176.300 -0.383 0.000 0.961 205 D CA 1.330 55.240 54.000 -0.150 0.000 0.878 205 D CB 0.421 41.174 40.800 -0.080 0.000 1.009 205 D HN 0.556 nan 8.370 nan 0.000 0.490 206 Y N -0.214 120.157 120.300 0.119 0.000 2.512 206 Y HA 0.480 5.064 4.550 0.058 0.000 0.348 206 Y C -0.243 175.757 175.900 0.168 0.000 0.990 206 Y CA -0.824 57.360 58.100 0.139 0.000 1.033 206 Y CB 2.157 40.704 38.460 0.144 0.000 1.259 206 Y HN -0.328 nan 8.280 nan 0.000 0.461 207 L N 3.240 124.656 121.223 0.322 0.000 2.329 207 L HA 0.780 5.155 4.340 0.057 0.000 0.279 207 L C -1.128 175.901 176.870 0.265 0.000 1.014 207 L CA -1.062 53.947 54.840 0.281 0.000 0.814 207 L CB 1.784 43.972 42.059 0.214 0.000 1.257 207 L HN 0.352 nan 8.230 nan 0.000 0.424 208 V N 1.664 121.731 119.914 0.255 0.000 2.588 208 V HA 0.427 4.581 4.120 0.057 0.000 0.304 208 V C -0.387 175.707 176.094 -0.001 0.000 1.042 208 V CA -0.494 61.937 62.300 0.218 0.000 0.877 208 V CB 2.068 34.148 31.823 0.428 0.000 0.996 208 V HN 0.754 nan 8.190 nan 0.000 0.425 209 S N 4.297 119.832 115.700 -0.275 0.000 2.552 209 S HA 0.826 5.331 4.470 0.057 0.000 0.314 209 S C -0.835 173.528 174.600 -0.395 0.000 1.099 209 S CA -0.448 57.493 58.200 -0.431 0.000 1.070 209 S CB 1.197 63.845 63.200 -0.921 0.000 0.998 209 S HN 1.127 nan 8.310 nan 0.000 0.474 210 V N 1.636 121.427 119.914 -0.206 0.000 2.962 210 V HA 0.673 4.827 4.120 0.057 0.000 0.313 210 V C -0.656 175.432 176.094 -0.010 0.000 1.099 210 V CA -1.152 61.081 62.300 -0.113 0.000 0.971 210 V CB 1.573 33.290 31.823 -0.177 0.000 1.028 210 V HN 0.651 nan 8.190 nan 0.000 0.430 211 D N 1.066 121.492 120.400 0.042 0.000 2.400 211 D HA 0.229 4.903 4.640 0.057 0.000 0.238 211 D C 0.685 176.939 176.300 -0.076 0.000 1.157 211 D CA 0.384 54.369 54.000 -0.025 0.000 0.889 211 D CB 1.938 42.700 40.800 -0.062 0.000 1.199 211 D HN 0.502 nan 8.370 nan 0.000 0.436 212 V N 1.357 121.166 119.914 -0.174 0.000 2.992 212 V HA -0.071 4.083 4.120 0.057 0.000 0.250 212 V C 0.283 176.275 176.094 -0.170 0.000 1.090 212 V CA 0.716 62.832 62.300 -0.306 0.000 1.101 212 V CB -0.117 31.594 31.823 -0.187 0.000 0.743 212 V HN 0.566 nan 8.190 nan 0.000 0.468 213 D N 1.135 121.305 120.400 -0.384 0.000 2.845 213 D HA 0.218 4.892 4.640 0.057 0.000 0.235 213 D C -0.045 175.949 176.300 -0.509 0.000 1.158 213 D CA 0.121 53.562 54.000 -0.932 0.000 0.990 213 D CB 0.155 40.050 40.800 -1.507 0.000 1.094 213 D HN 0.230 nan 8.370 nan 0.000 0.486 214 M N 0.762 120.204 119.600 -0.264 0.000 2.644 214 M HA 0.338 4.852 4.480 0.057 0.000 0.273 214 M C -0.864 175.354 176.300 -0.136 0.000 1.253 214 M CA -0.503 54.562 55.300 -0.392 0.000 0.852 214 M CB 2.518 34.625 32.600 -0.821 0.000 1.708 214 M HN 0.246 nan 8.290 nan 0.000 0.471 215 E N 0.473 120.525 120.200 -0.248 0.000 2.331 215 E HA 0.690 5.074 4.350 0.057 0.000 0.275 215 E C -1.702 174.896 176.600 -0.004 0.000 0.895 215 E CA -0.678 55.717 56.400 -0.009 0.000 0.753 215 E CB 1.923 31.660 29.700 0.062 0.000 1.216 215 E HN 0.321 nan 8.360 nan 0.000 0.434 216 F N 1.398 121.481 119.950 0.222 0.000 2.412 216 F HA 0.360 4.921 4.527 0.057 0.000 0.348 216 F C 1.550 177.352 175.800 0.003 0.000 1.102 216 F CA -0.382 57.734 58.000 0.193 0.000 1.196 216 F CB 1.065 40.164 39.000 0.165 0.000 1.144 216 F HN 0.429 nan 8.300 nan 0.000 0.541 217 R N 0.392 120.864 120.500 -0.046 0.000 2.446 217 R HA 0.174 4.548 4.340 0.057 0.000 0.254 217 R C -0.528 175.434 176.300 -0.563 0.000 0.918 217 R CA 0.025 55.988 56.100 -0.229 0.000 1.069 217 R CB 0.539 30.779 30.300 -0.100 0.000 1.194 217 R HN 0.600 nan 8.270 nan 0.000 0.534 218 D N -0.954 119.059 120.400 -0.645 0.000 2.779 218 D HA 0.015 4.689 4.640 0.057 0.000 0.331 218 D C -1.436 174.818 176.300 -0.076 0.000 1.331 218 D CA -0.769 52.998 54.000 -0.390 0.000 0.866 218 D CB 0.849 41.585 40.800 -0.107 0.000 1.409 218 D HN -0.017 nan 8.370 nan 0.000 0.486 219 H N -0.163 118.952 119.070 0.075 0.000 3.034 219 H HA 0.413 5.003 4.556 0.056 0.000 0.324 219 H C -0.855 174.563 175.328 0.150 0.000 1.015 219 H CA 0.627 56.773 56.048 0.162 0.000 1.429 219 H CB 0.348 30.206 29.762 0.160 0.000 1.429 219 H HN -0.053 nan 8.280 nan 0.000 0.585 220 V N 6.134 125.864 119.914 -0.306 0.000 2.447 220 V HA 0.540 4.695 4.120 0.057 0.000 0.292 220 V C 0.597 176.360 176.094 -0.552 0.000 1.021 220 V CA 0.207 62.451 62.300 -0.093 0.000 0.850 220 V CB 1.222 33.289 31.823 0.405 0.000 1.005 220 V HN 1.063 nan 8.190 nan 0.000 0.426 221 G N 2.260 110.693 108.800 -0.612 0.000 3.166 221 G HA2 0.517 4.511 3.960 0.057 0.000 0.267 221 G HA3 0.517 4.511 3.960 0.057 0.000 0.267 221 G C 0.745 175.296 174.900 -0.582 0.000 1.256 221 G CA 0.234 44.963 45.100 -0.619 0.000 0.859 221 G HN 0.814 nan 8.290 nan 0.000 0.590 222 V N -0.358 119.170 119.914 -0.645 0.000 3.305 222 V HA 0.004 4.159 4.120 0.057 0.000 0.269 222 V C 2.270 177.807 176.094 -0.928 0.000 1.157 222 V CA 2.079 63.765 62.300 -1.024 0.000 1.157 222 V CB -0.568 30.395 31.823 -1.433 0.000 0.772 222 V HN 0.748 nan 8.190 nan 0.000 0.498 223 E N 3.044 122.847 120.200 -0.663 0.000 2.273 223 E HA -0.287 4.097 4.350 0.057 0.000 0.198 223 E C 1.979 178.149 176.600 -0.717 0.000 1.002 223 E CA 2.374 58.339 56.400 -0.726 0.000 0.828 223 E CB -0.725 28.159 29.700 -1.360 0.000 0.747 223 E HN 0.879 nan 8.360 nan 0.000 0.491 224 I N -1.451 118.637 120.570 -0.803 0.000 3.059 224 I HA 0.120 4.325 4.170 0.057 0.000 0.270 224 I C 0.966 176.563 176.117 -0.866 0.000 1.238 224 I CA -0.164 60.555 61.300 -0.968 0.000 1.478 224 I CB -0.135 37.170 38.000 -1.157 0.000 1.097 224 I HN -0.152 nan 8.210 nan 0.000 0.455 225 L N 1.780 122.540 121.223 -0.772 0.000 2.397 225 L HA 0.460 4.835 4.340 0.057 0.000 0.271 225 L C 0.265 176.965 176.870 -0.282 0.000 1.148 225 L CA 0.272 54.688 54.840 -0.707 0.000 0.825 225 L CB 1.006 42.274 42.059 -1.318 0.000 1.117 225 L HN 0.231 nan 8.230 nan 0.000 0.456 226 T N 1.289 115.847 114.554 0.006 0.000 2.726 226 T HA 0.193 4.578 4.350 0.057 0.000 0.314 226 T C -2.413 172.546 174.700 0.432 0.000 1.836 226 T CA -0.634 61.615 62.100 0.249 0.000 0.999 226 T CB 1.260 70.222 68.868 0.156 0.000 1.800 226 T HN 0.206 nan 8.240 nan 0.000 0.507 227 P HA 0.144 nan 4.420 nan 0.000 0.216 227 P C -0.312 177.133 177.300 0.241 0.000 1.150 227 P CA 0.718 63.980 63.100 0.271 0.000 0.837 227 P CB 0.175 31.983 31.700 0.181 0.000 0.786 228 L N -1.144 120.222 121.223 0.238 0.000 2.543 228 L HA 0.499 4.874 4.340 0.057 0.000 0.265 228 L C -1.581 175.415 176.870 0.210 0.000 0.945 228 L CA -1.315 53.621 54.840 0.160 0.000 0.869 228 L CB 0.904 43.043 42.059 0.133 0.000 1.294 228 L HN -0.139 nan 8.230 nan 0.000 0.405 229 F N 2.290 122.288 119.950 0.081 0.000 2.588 229 F HA 1.027 5.588 4.527 0.057 0.000 0.310 229 F C -0.002 175.794 175.800 -0.005 0.000 1.082 229 F CA -0.380 57.624 58.000 0.007 0.000 0.929 229 F CB 1.565 40.517 39.000 -0.079 0.000 1.254 229 F HN 0.647 nan 8.300 nan 0.000 0.455 230 G N 0.055 108.925 108.800 0.116 0.000 2.929 230 G HA2 0.652 4.646 3.960 0.057 0.000 0.283 230 G HA3 0.652 4.646 3.960 0.057 0.000 0.283 230 G C -1.786 173.275 174.900 0.268 0.000 1.358 230 G CA -1.154 43.981 45.100 0.058 0.000 0.995 230 G HN 0.761 nan 8.290 nan 0.000 0.507 231 T N 0.839 115.588 114.554 0.325 0.000 2.881 231 T HA 0.407 4.791 4.350 0.057 0.000 0.290 231 T C -0.019 174.823 174.700 0.236 0.000 1.000 231 T CA -0.356 61.849 62.100 0.174 0.000 0.978 231 T CB 1.351 70.278 68.868 0.097 0.000 0.997 231 T HN 0.362 nan 8.240 nan 0.000 0.443 232 L N 3.874 125.140 121.223 0.071 0.000 2.462 232 L HA 0.138 4.512 4.340 0.057 0.000 0.272 232 L C 1.116 178.123 176.870 0.228 0.000 1.166 232 L CA -0.463 54.420 54.840 0.071 0.000 0.880 232 L CB 0.098 42.131 42.059 -0.044 0.000 1.142 232 L HN 0.623 nan 8.230 nan 0.000 0.473 233 H N 7.174 126.367 119.070 0.206 0.000 2.964 233 H HA 0.037 4.628 4.556 0.057 0.000 0.328 233 H C -1.667 173.858 175.328 0.328 0.000 1.030 233 H CA -1.485 54.739 56.048 0.293 0.000 1.445 233 H CB 1.459 31.509 29.762 0.480 0.000 1.449 233 H HN 0.397 nan 8.280 nan 0.000 0.581 234 P HA -0.042 nan 4.420 nan 0.000 0.229 234 P C 0.956 178.431 177.300 0.292 0.000 1.160 234 P CA 0.540 63.847 63.100 0.345 0.000 0.777 234 P CB 0.485 32.090 31.700 -0.157 0.000 0.814 235 S N -1.376 114.480 115.700 0.262 0.000 2.562 235 S HA 0.155 4.659 4.470 0.057 0.000 0.221 235 S C 0.791 174.968 174.600 -0.705 0.000 0.975 235 S CA 0.462 58.434 58.200 -0.381 0.000 0.918 235 S CB -0.511 62.254 63.200 -0.724 0.000 0.772 235 S HN 0.170 nan 8.310 nan 0.000 0.531 236 F N -0.726 119.270 119.950 0.077 0.000 2.856 236 F HA 0.241 4.804 4.527 0.060 0.000 0.338 236 F C 1.251 177.155 175.800 0.173 0.000 1.100 236 F CA -1.039 56.978 58.000 0.027 0.000 1.150 236 F CB -0.161 38.769 39.000 -0.117 0.000 1.101 236 F HN 0.226 nan 8.300 nan 0.000 0.548 237 Y N -0.886 119.618 120.300 0.340 0.000 2.352 237 Y HA 0.143 4.726 4.550 0.055 0.000 0.292 237 Y C 1.933 178.046 175.900 0.355 0.000 1.136 237 Y CA 1.207 59.517 58.100 0.350 0.000 1.227 237 Y CB -1.159 37.494 38.460 0.321 0.000 0.991 237 Y HN -0.013 nan 8.280 nan 0.000 0.545 238 G N -0.003 108.632 108.800 -0.275 0.000 3.042 238 G HA2 0.133 4.127 3.960 0.057 0.000 0.212 238 G HA3 0.133 4.127 3.960 0.057 0.000 0.212 238 G C -0.010 174.900 174.900 0.016 0.000 1.166 238 G CA -0.108 44.922 45.100 -0.117 0.000 0.767 238 G HN 0.280 nan 8.290 nan 0.000 0.546 239 S N 0.322 116.105 115.700 0.137 0.000 2.610 239 S HA 0.493 4.998 4.470 0.057 0.000 0.273 239 S C 0.654 175.227 174.600 -0.045 0.000 1.274 239 S CA -0.524 57.739 58.200 0.106 0.000 1.023 239 S CB 1.487 64.861 63.200 0.290 0.000 0.962 239 S HN 0.492 nan 8.310 nan 0.000 0.523 240 S N 1.642 117.223 115.700 -0.198 0.000 2.617 240 S HA 0.217 4.721 4.470 0.057 0.000 0.269 240 S C 1.237 175.331 174.600 -0.844 0.000 1.292 240 S CA -0.756 57.229 58.200 -0.359 0.000 1.010 240 S CB 0.550 63.621 63.200 -0.215 0.000 0.944 240 S HN 0.816 nan 8.310 nan 0.000 0.536 241 R N 0.992 120.919 120.500 -0.955 0.000 2.152 241 R HA -0.109 4.265 4.340 0.057 0.000 0.232 241 R C 1.733 177.577 176.300 -0.760 0.000 1.117 241 R CA 1.475 56.759 56.100 -1.360 0.000 0.981 241 R CB -0.641 29.349 30.300 -0.516 0.000 0.870 241 R HN 0.845 nan 8.270 nan 0.000 0.451 242 E N 1.689 121.634 120.200 -0.425 0.000 2.274 242 E HA -0.096 4.288 4.350 0.057 0.000 0.194 242 E C 1.549 178.017 176.600 -0.220 0.000 0.996 242 E CA 1.238 57.500 56.400 -0.231 0.000 0.840 242 E CB 0.011 29.631 29.700 -0.134 0.000 0.772 242 E HN 0.482 nan 8.360 nan 0.000 0.491 243 A N 0.948 123.596 122.820 -0.286 0.000 2.169 243 A HA 0.152 4.506 4.320 0.057 0.000 0.212 243 A C 0.912 178.403 177.584 -0.155 0.000 1.153 243 A CA -0.392 51.555 52.037 -0.150 0.000 0.756 243 A CB -0.576 18.381 19.000 -0.072 0.000 0.813 243 A HN 0.229 nan 8.150 nan 0.000 0.471 244 F N 1.023 120.710 119.950 -0.439 0.000 2.518 244 F HA 0.083 4.644 4.527 0.057 0.000 0.359 244 F C 1.503 176.816 175.800 -0.812 0.000 1.118 244 F CA 0.246 57.698 58.000 -0.913 0.000 1.287 244 F CB 0.835 39.144 39.000 -1.151 0.000 1.132 244 F HN 0.145 nan 8.300 nan 0.000 0.587 245 T N 0.866 114.877 114.554 -0.905 0.000 3.467 245 T HA 0.187 4.571 4.350 0.057 0.000 0.232 245 T C -0.118 174.609 174.700 0.046 0.000 0.876 245 T CA -0.390 61.504 62.100 -0.344 0.000 0.939 245 T CB -1.272 67.436 68.868 -0.268 0.000 1.165 245 T HN 0.339 nan 8.240 nan 0.000 0.615 246 Y N 0.862 121.235 120.300 0.120 0.000 2.607 246 Y HA 0.166 4.750 4.550 0.058 0.000 0.348 246 Y C 1.199 177.173 175.900 0.123 0.000 1.261 246 Y CA -1.183 57.028 58.100 0.184 0.000 1.480 246 Y CB 0.416 38.950 38.460 0.124 0.000 1.358 246 Y HN 0.247 nan 8.280 nan 0.000 0.630 247 E N 1.644 122.002 120.200 0.264 0.000 2.351 247 E HA -0.006 4.379 4.350 0.057 0.000 0.266 247 E C -0.034 176.686 176.600 0.200 0.000 1.031 247 E CA 0.016 56.504 56.400 0.146 0.000 0.911 247 E CB 0.497 30.222 29.700 0.042 0.000 0.986 247 E HN 0.395 nan 8.360 nan 0.000 0.446 248 R N 3.712 124.340 120.500 0.214 0.000 2.437 248 R HA 0.193 4.567 4.340 0.057 0.000 0.257 248 R C -0.058 176.451 176.300 0.348 0.000 0.927 248 R CA -0.038 56.246 56.100 0.307 0.000 1.078 248 R CB 0.097 30.514 30.300 0.194 0.000 1.161 248 R HN 0.389 nan 8.270 nan 0.000 0.529 249 R N 1.611 122.224 120.500 0.187 0.000 2.267 249 R HA 0.162 4.537 4.340 0.057 0.000 0.319 249 R C -1.720 174.455 176.300 -0.209 0.000 1.067 249 R CA -1.616 54.478 56.100 -0.011 0.000 0.936 249 R CB 0.670 30.958 30.300 -0.020 0.000 1.006 249 R HN -0.185 nan 8.270 nan 0.000 0.452 250 P HA -0.176 nan 4.420 nan 0.000 0.222 250 P C 0.403 177.495 177.300 -0.346 0.000 1.142 250 P CA 1.112 63.649 63.100 -0.938 0.000 0.788 250 P CB 0.346 31.588 31.700 -0.763 0.000 0.767 251 Q N -1.398 118.285 119.800 -0.195 0.000 2.435 251 Q HA 0.054 4.428 4.340 0.057 0.000 0.207 251 Q C 0.940 176.917 176.000 -0.038 0.000 0.956 251 Q CA 0.438 56.183 55.803 -0.096 0.000 0.917 251 Q CB -0.296 28.400 28.738 -0.071 0.000 0.997 251 Q HN 0.096 nan 8.270 nan 0.000 0.497 252 S N -0.284 115.407 115.700 -0.015 0.000 2.554 252 S HA 0.092 4.597 4.470 0.057 0.000 0.278 252 S C 0.831 175.473 174.600 0.070 0.000 1.242 252 S CA -0.601 57.622 58.200 0.037 0.000 1.051 252 S CB 0.896 64.117 63.200 0.034 0.000 0.986 252 S HN 0.112 nan 8.310 nan 0.000 0.502 253 Q N 2.573 122.431 119.800 0.096 0.000 2.291 253 Q HA -0.026 4.348 4.340 0.057 0.000 0.205 253 Q C 1.792 177.826 176.000 0.056 0.000 0.970 253 Q CA 1.258 57.128 55.803 0.112 0.000 0.876 253 Q CB -0.389 28.454 28.738 0.175 0.000 0.935 253 Q HN 0.811 nan 8.270 nan 0.000 0.455 254 A N -0.240 122.526 122.820 -0.089 0.000 2.238 254 A HA -0.045 4.309 4.320 0.057 0.000 0.208 254 A C 0.442 177.975 177.584 -0.086 0.000 1.177 254 A CA -0.408 51.474 52.037 -0.259 0.000 0.804 254 A CB -0.471 18.116 19.000 -0.688 0.000 0.823 254 A HN 0.310 nan 8.150 nan 0.000 0.482 255 Y N 0.786 121.023 120.300 -0.104 0.000 2.620 255 Y HA 0.359 4.944 4.550 0.057 0.000 0.330 255 Y C -0.350 175.497 175.900 -0.088 0.000 1.186 255 Y CA -0.175 57.884 58.100 -0.068 0.000 1.467 255 Y CB 0.022 38.457 38.460 -0.041 0.000 1.262 255 Y HN 0.191 nan 8.280 nan 0.000 0.550 256 I N 9.286 129.439 120.570 -0.695 0.000 2.447 256 I HA 0.318 4.523 4.170 0.057 0.000 0.287 256 I C -2.368 173.287 176.117 -0.769 0.000 1.023 256 I CA -2.342 58.517 61.300 -0.735 0.000 1.083 256 I CB 1.934 39.568 38.000 -0.609 0.000 1.245 256 I HN 0.526 nan 8.210 nan 0.000 0.434 257 P HA -0.012 nan 4.420 nan 0.000 0.268 257 P C 0.591 177.837 177.300 -0.089 0.000 1.208 257 P CA -0.219 62.687 63.100 -0.323 0.000 0.777 257 P CB 0.725 32.328 31.700 -0.160 0.000 0.875 258 K N 2.209 122.612 120.400 0.005 0.000 2.218 258 K HA -0.207 4.147 4.320 0.057 0.000 0.205 258 K C 0.586 177.189 176.600 0.006 0.000 1.046 258 K CA 1.892 58.194 56.287 0.026 0.000 0.933 258 K CB -0.232 32.285 32.500 0.028 0.000 0.728 258 K HN 0.528 nan 8.250 nan 0.000 0.454 259 D N -0.395 120.003 120.400 -0.004 0.000 2.342 259 D HA 0.047 4.721 4.640 0.057 0.000 0.221 259 D C -0.318 175.978 176.300 -0.008 0.000 1.101 259 D CA -0.050 53.944 54.000 -0.011 0.000 0.837 259 D CB 0.120 40.914 40.800 -0.010 0.000 0.938 259 D HN 0.184 nan 8.370 nan 0.000 0.508 260 E N -0.531 119.671 120.200 0.004 0.000 2.320 260 E HA 0.669 5.053 4.350 0.057 0.000 0.264 260 E C -0.423 176.251 176.600 0.124 0.000 0.923 260 E CA -1.252 55.151 56.400 0.004 0.000 0.796 260 E CB 2.184 31.837 29.700 -0.079 0.000 1.262 260 E HN 0.183 nan 8.360 nan 0.000 0.428 261 G N 1.573 110.442 108.800 0.115 0.000 2.801 261 G HA2 -0.080 3.914 3.960 0.057 0.000 0.648 261 G HA3 -0.080 3.914 3.960 0.057 0.000 0.648 261 G C -0.561 174.480 174.900 0.235 0.000 1.415 261 G CA -0.701 44.588 45.100 0.314 0.000 0.887 261 G HN 0.502 nan 8.290 nan 0.000 0.627 262 D N 0.372 120.866 120.400 0.156 0.000 2.290 262 D HA 0.237 4.911 4.640 0.057 0.000 0.224 262 D C 0.759 176.863 176.300 -0.327 0.000 0.967 262 D CA 1.303 55.227 54.000 -0.126 0.000 0.893 262 D CB 0.306 41.069 40.800 -0.061 0.000 1.037 262 D HN 0.357 nan 8.370 nan 0.000 0.477 263 F N -1.382 118.672 119.950 0.173 0.000 2.664 263 F HA 0.331 4.893 4.527 0.058 0.000 0.317 263 F C -0.914 174.451 175.800 -0.726 0.000 1.108 263 F CA -1.390 56.466 58.000 -0.241 0.000 0.957 263 F CB 1.764 40.439 39.000 -0.542 0.000 1.365 263 F HN -0.300 nan 8.300 nan 0.000 0.475 264 Y N 1.912 121.583 120.300 -1.048 0.000 2.417 264 Y HA 0.453 5.036 4.550 0.056 0.000 0.336 264 Y C -1.215 174.464 175.900 -0.368 0.000 0.961 264 Y CA -1.091 56.463 58.100 -0.911 0.000 1.215 264 Y CB 0.143 37.734 38.460 -1.449 0.000 1.120 264 Y HN 0.352 nan 8.280 nan 0.000 0.499 265 Y N 5.582 125.680 120.300 -0.337 0.000 2.301 265 Y HA 0.302 4.886 4.550 0.057 0.000 0.325 265 Y C 0.434 176.214 175.900 -0.200 0.000 1.203 265 Y CA -0.729 57.294 58.100 -0.129 0.000 1.255 265 Y CB 0.978 39.411 38.460 -0.045 0.000 1.232 265 Y HN 0.523 nan 8.280 nan 0.000 0.501 266 M N 1.595 121.321 119.600 0.209 0.000 2.249 266 M HA 0.317 4.831 4.480 0.057 0.000 0.351 266 M C 1.175 177.595 176.300 0.200 0.000 1.180 266 M CA 0.030 55.435 55.300 0.175 0.000 1.127 266 M CB 1.025 33.636 32.600 0.018 0.000 1.546 266 M HN 0.977 nan 8.290 nan 0.000 0.461 267 G N 2.121 111.028 108.800 0.178 0.000 2.776 267 G HA2 0.044 4.038 3.960 0.057 0.000 0.209 267 G HA3 0.044 4.038 3.960 0.057 0.000 0.209 267 G C 0.825 175.923 174.900 0.329 0.000 1.145 267 G CA 0.681 45.928 45.100 0.245 0.000 0.791 267 G HN 0.834 nan 8.290 nan 0.000 0.530 268 A N -0.512 122.458 122.820 0.250 0.000 2.275 268 A HA 0.602 4.956 4.320 0.057 0.000 0.212 268 A C 0.138 177.902 177.584 0.301 0.000 1.201 268 A CA -0.189 51.965 52.037 0.195 0.000 0.843 268 A CB -0.009 19.043 19.000 0.088 0.000 0.873 268 A HN 0.384 nan 8.150 nan 0.000 0.492 269 F N 0.556 120.632 119.950 0.210 0.000 3.240 269 F HA 0.467 5.027 4.527 0.055 0.000 0.370 269 F C -1.442 174.506 175.800 0.247 0.000 1.271 269 F CA -1.442 56.680 58.000 0.203 0.000 1.224 269 F CB 0.878 40.067 39.000 0.315 0.000 1.624 269 F HN 0.184 nan 8.300 nan 0.000 0.658 270 F N 2.999 123.178 119.950 0.381 0.000 2.685 270 F HA 1.037 5.598 4.527 0.057 0.000 0.315 270 F C -0.404 175.093 175.800 -0.504 0.000 1.126 270 F CA -0.755 57.157 58.000 -0.148 0.000 0.950 270 F CB 1.527 40.427 39.000 -0.167 0.000 1.360 270 F HN 0.570 nan 8.300 nan 0.000 0.469 271 G N -1.001 107.183 108.800 -1.027 0.000 2.325 271 G HA2 0.673 4.667 3.960 0.057 0.000 0.295 271 G HA3 0.673 4.667 3.960 0.057 0.000 0.295 271 G C -0.893 173.674 174.900 -0.555 0.000 1.274 271 G CA 0.093 44.809 45.100 -0.640 0.000 0.857 271 G HN 2.122 nan 8.290 nan 0.000 0.499 272 G N -1.321 107.516 108.800 0.062 0.000 2.351 272 G HA2 0.621 4.615 3.960 0.057 0.000 0.279 272 G HA3 0.621 4.615 3.960 0.057 0.000 0.279 272 G C 0.109 175.241 174.900 0.387 0.000 1.297 272 G CA 0.865 46.136 45.100 0.284 0.000 0.886 272 G HN 2.160 nan 8.290 nan 0.000 0.493 273 S N -0.726 115.130 115.700 0.260 0.000 2.589 273 S HA 0.370 4.875 4.470 0.057 0.000 0.265 273 S C 1.610 176.205 174.600 -0.008 0.000 1.342 273 S CA 0.271 58.453 58.200 -0.031 0.000 1.005 273 S CB 1.420 64.567 63.200 -0.089 0.000 0.909 273 S HN 1.355 nan 8.310 nan 0.000 0.555 274 V N 1.709 121.575 119.914 -0.081 0.000 2.282 274 V HA -0.240 3.915 4.120 0.057 0.000 0.249 274 V C 2.953 179.015 176.094 -0.053 0.000 1.057 274 V CA 2.484 64.751 62.300 -0.054 0.000 1.032 274 V CB -1.238 30.526 31.823 -0.099 0.000 0.645 274 V HN 1.019 nan 8.190 nan 0.000 0.447 275 Q N -0.552 119.211 119.800 -0.061 0.000 2.084 275 Q HA -0.240 4.134 4.340 0.057 0.000 0.202 275 Q C 2.260 178.243 176.000 -0.028 0.000 0.978 275 Q CA 1.747 57.521 55.803 -0.049 0.000 0.844 275 Q CB -0.054 28.657 28.738 -0.045 0.000 0.898 275 Q HN 0.593 nan 8.270 nan 0.000 0.426 276 E N -0.282 119.917 120.200 -0.002 0.000 2.150 276 E HA -0.118 4.267 4.350 0.057 0.000 0.193 276 E C 2.095 178.687 176.600 -0.012 0.000 0.985 276 E CA 0.912 57.322 56.400 0.017 0.000 0.814 276 E CB -0.053 29.685 29.700 0.063 0.000 0.752 276 E HN 0.254 nan 8.360 nan 0.000 0.466 277 V N 1.367 121.283 119.914 0.003 0.000 2.453 277 V HA -0.233 3.921 4.120 0.057 0.000 0.247 277 V C 2.386 178.460 176.094 -0.033 0.000 1.048 277 V CA 1.471 63.779 62.300 0.012 0.000 1.049 277 V CB -0.446 31.427 31.823 0.082 0.000 0.672 277 V HN 0.232 nan 8.190 nan 0.000 0.457 278 Q N -0.248 119.527 119.800 -0.041 0.000 2.061 278 Q HA -0.242 4.132 4.340 0.057 0.000 0.204 278 Q C 2.495 178.439 176.000 -0.093 0.000 0.984 278 Q CA 1.878 57.645 55.803 -0.061 0.000 0.846 278 Q CB -0.218 28.479 28.738 -0.069 0.000 0.902 278 Q HN 0.574 nan 8.270 nan 0.000 0.421 279 R N 0.134 120.573 120.500 -0.101 0.000 2.073 279 R HA -0.069 4.305 4.340 0.057 0.000 0.229 279 R C 2.372 178.490 176.300 -0.303 0.000 1.120 279 R CA 0.899 56.926 56.100 -0.122 0.000 0.967 279 R CB -0.287 29.982 30.300 -0.052 0.000 0.862 279 R HN 0.251 nan 8.270 nan 0.000 0.436 280 L N 0.834 121.773 121.223 -0.474 0.000 2.027 280 L HA -0.143 4.232 4.340 0.057 0.000 0.206 280 L C 2.335 178.804 176.870 -0.669 0.000 1.074 280 L CA 1.905 56.083 54.840 -1.103 0.000 0.745 280 L CB -0.391 41.195 42.059 -0.787 0.000 0.898 280 L HN 0.274 nan 8.230 nan 0.000 0.433 281 T N -2.836 111.515 114.554 -0.339 0.000 2.857 281 T HA -0.202 4.183 4.350 0.057 0.000 0.266 281 T C 1.993 176.619 174.700 -0.125 0.000 1.048 281 T CA 1.071 63.055 62.100 -0.195 0.000 1.139 281 T CB -0.442 68.388 68.868 -0.063 0.000 0.874 281 T HN 0.355 nan 8.240 nan 0.000 0.455 282 R N 1.584 122.018 120.500 -0.109 0.000 2.083 282 R HA -0.010 4.364 4.340 0.057 0.000 0.237 282 R C 2.696 178.954 176.300 -0.069 0.000 1.137 282 R CA 1.575 57.648 56.100 -0.045 0.000 0.951 282 R CB -0.832 29.441 30.300 -0.044 0.000 0.851 282 R HN 0.465 nan 8.270 nan 0.000 0.434 283 A N 0.247 122.985 122.820 -0.136 0.000 1.902 283 A HA -0.170 4.184 4.320 0.057 0.000 0.217 283 A C 2.505 180.050 177.584 -0.066 0.000 1.181 283 A CA 1.570 53.567 52.037 -0.067 0.000 0.623 283 A CB -0.929 18.086 19.000 0.025 0.000 0.818 283 A HN 0.611 nan 8.150 nan 0.000 0.443 284 C N -1.739 117.472 119.300 -0.147 0.000 2.432 284 C HA -0.075 4.419 4.460 0.057 0.000 0.277 284 C C 2.667 177.580 174.990 -0.129 0.000 1.249 284 C CA 1.285 60.231 59.018 -0.120 0.000 1.725 284 C CB -1.449 26.190 27.740 -0.169 0.000 2.028 284 C HN 0.828 nan 8.230 nan 0.000 0.477 285 H N 1.094 120.054 119.070 -0.183 0.000 2.319 285 H HA -0.140 4.450 4.556 0.057 0.000 0.299 285 H C 2.196 177.441 175.328 -0.140 0.000 1.092 285 H CA 2.048 58.000 56.048 -0.160 0.000 1.302 285 H CB -0.475 29.218 29.762 -0.116 0.000 1.373 285 H HN 0.544 nan 8.280 nan 0.000 0.497 286 Q N -0.457 119.192 119.800 -0.251 0.000 2.124 286 Q HA -0.088 4.286 4.340 0.057 0.000 0.202 286 Q C 2.547 178.439 176.000 -0.179 0.000 0.977 286 Q CA 1.190 56.837 55.803 -0.261 0.000 0.850 286 Q CB -0.145 28.506 28.738 -0.144 0.000 0.901 286 Q HN 0.600 nan 8.270 nan 0.000 0.429 287 A N 0.821 123.567 122.820 -0.123 0.000 1.902 287 A HA -0.185 4.170 4.320 0.057 0.000 0.217 287 A C 2.054 179.540 177.584 -0.163 0.000 1.181 287 A CA 1.386 53.391 52.037 -0.053 0.000 0.623 287 A CB -0.468 18.607 19.000 0.125 0.000 0.818 287 A HN 0.286 nan 8.150 nan 0.000 0.443 288 M N -1.288 118.075 119.600 -0.394 0.000 2.175 288 M HA -0.099 4.415 4.480 0.057 0.000 0.264 288 M C 2.341 178.541 176.300 -0.166 0.000 1.063 288 M CA 1.478 56.551 55.300 -0.379 0.000 1.119 288 M CB -0.376 32.008 32.600 -0.359 0.000 1.377 288 M HN 0.419 nan 8.290 nan 0.000 0.415 289 M N -0.734 118.749 119.600 -0.196 0.000 2.175 289 M HA -0.149 4.365 4.480 0.057 0.000 0.264 289 M C 2.102 178.347 176.300 -0.091 0.000 1.063 289 M CA 1.071 56.279 55.300 -0.153 0.000 1.119 289 M CB -0.339 32.110 32.600 -0.251 0.000 1.377 289 M HN 0.115 nan 8.290 nan 0.000 0.415 290 V N 0.415 120.281 119.914 -0.081 0.000 2.295 290 V HA -0.271 3.883 4.120 0.057 0.000 0.246 290 V C 1.698 177.787 176.094 -0.009 0.000 1.049 290 V CA 1.944 64.223 62.300 -0.036 0.000 1.024 290 V CB -0.678 31.134 31.823 -0.018 0.000 0.648 290 V HN 0.369 nan 8.190 nan 0.000 0.447 291 D N -0.569 119.839 120.400 0.013 0.000 2.117 291 D HA -0.207 4.468 4.640 0.057 0.000 0.197 291 D C 2.188 178.499 176.300 0.018 0.000 0.987 291 D CA 1.534 55.559 54.000 0.040 0.000 0.829 291 D CB -0.222 40.641 40.800 0.104 0.000 0.961 291 D HN 0.553 nan 8.370 nan 0.000 0.460 292 Q N 0.275 120.076 119.800 0.001 0.000 2.030 292 Q HA -0.179 4.195 4.340 0.057 0.000 0.204 292 Q C 2.071 178.068 176.000 -0.005 0.000 0.986 292 Q CA 1.792 57.595 55.803 -0.001 0.000 0.843 292 Q CB -0.160 28.573 28.738 -0.009 0.000 0.904 292 Q HN 0.207 nan 8.270 nan 0.000 0.420 293 A N 1.171 123.982 122.820 -0.014 0.000 1.948 293 A HA -0.210 4.144 4.320 0.057 0.000 0.220 293 A C 1.605 179.184 177.584 -0.009 0.000 1.177 293 A CA 1.825 53.853 52.037 -0.014 0.000 0.636 293 A CB -0.571 18.417 19.000 -0.020 0.000 0.815 293 A HN 0.498 nan 8.150 nan 0.000 0.449 294 N N -0.693 118.003 118.700 -0.006 0.000 2.383 294 N HA 0.163 4.938 4.740 0.057 0.000 0.192 294 N C 1.022 176.530 175.510 -0.003 0.000 1.141 294 N CA 0.932 53.979 53.050 -0.005 0.000 0.851 294 N CB 0.088 38.573 38.487 -0.004 0.000 0.976 294 N HN 0.643 nan 8.380 nan 0.000 0.465 295 G N 1.422 110.221 108.800 -0.001 0.000 2.249 295 G HA2 -0.281 3.713 3.960 0.057 0.000 0.273 295 G HA3 -0.281 3.713 3.960 0.057 0.000 0.273 295 G C -0.087 174.815 174.900 0.003 0.000 1.036 295 G CA 0.385 45.485 45.100 0.001 0.000 0.824 295 G HN 0.444 nan 8.290 nan 0.000 0.504 296 I N -1.009 119.567 120.570 0.011 0.000 2.582 296 I HA 0.730 4.934 4.170 0.057 0.000 0.292 296 I C -0.946 175.190 176.117 0.033 0.000 1.066 296 I CA -1.354 59.953 61.300 0.013 0.000 1.053 296 I CB 1.956 39.961 38.000 0.008 0.000 1.241 296 I HN 0.052 nan 8.210 nan 0.000 0.421 297 E N 6.149 126.363 120.200 0.024 0.000 2.165 297 E HA 0.655 5.039 4.350 0.057 0.000 0.266 297 E C -0.767 175.823 176.600 -0.017 0.000 0.889 297 E CA -0.585 55.841 56.400 0.042 0.000 0.756 297 E CB 1.761 31.497 29.700 0.061 0.000 1.131 297 E HN 0.702 nan 8.360 nan 0.000 0.411 298 A N 3.861 126.695 122.820 0.023 0.000 2.520 298 A HA 0.049 4.403 4.320 0.057 0.000 0.235 298 A C 1.472 178.891 177.584 -0.274 0.000 1.065 298 A CA 0.328 52.324 52.037 -0.069 0.000 0.764 298 A CB 0.509 19.479 19.000 -0.050 0.000 1.002 298 A HN 0.831 nan 8.150 nan 0.000 0.502 299 V N 1.635 121.401 119.914 -0.248 0.000 2.277 299 V HA -0.231 3.924 4.120 0.057 0.000 0.253 299 V C 1.047 176.629 176.094 -0.853 0.000 1.067 299 V CA 2.321 64.355 62.300 -0.445 0.000 1.047 299 V CB -0.371 31.300 31.823 -0.252 0.000 0.649 299 V HN 0.866 nan 8.190 nan 0.000 0.447 300 W N -0.825 120.342 121.300 -0.223 0.000 2.145 300 W HA 0.482 5.177 4.660 0.059 0.000 0.370 300 W C 0.940 177.435 176.519 -0.041 0.000 0.850 300 W CA 0.024 57.302 57.345 -0.111 0.000 2.615 300 W CB -0.086 29.453 29.460 0.131 0.000 1.376 300 W HN 0.543 nan 8.180 nan 0.000 0.654 301 H N -0.711 118.483 119.070 0.206 0.000 1.452 301 H HA -0.358 4.232 4.556 0.057 0.000 0.090 301 H C 1.623 177.111 175.328 0.266 0.000 0.789 301 H CA 1.837 58.000 56.048 0.191 0.000 1.901 301 H CB -1.059 28.782 29.762 0.132 0.000 2.257 301 H HN 0.193 nan 8.280 nan 0.000 0.961 302 D N 0.679 121.269 120.400 0.317 0.000 2.264 302 D HA -0.118 4.556 4.640 0.057 0.000 0.208 302 D C 1.661 178.067 176.300 0.177 0.000 0.966 302 D CA 1.685 55.807 54.000 0.205 0.000 0.864 302 D CB -0.521 40.310 40.800 0.053 0.000 0.933 302 D HN 0.700 nan 8.370 nan 0.000 0.499 303 E N 0.381 120.710 120.200 0.215 0.000 2.150 303 E HA -0.144 4.240 4.350 0.057 0.000 0.193 303 E C 1.560 178.235 176.600 0.126 0.000 0.985 303 E CA 1.012 57.503 56.400 0.153 0.000 0.814 303 E CB 0.058 29.889 29.700 0.219 0.000 0.752 303 E HN 0.166 nan 8.360 nan 0.000 0.466 304 S N -0.120 115.691 115.700 0.185 0.000 2.368 304 S HA -0.141 4.363 4.470 0.057 0.000 0.225 304 S C 1.682 176.232 174.600 -0.083 0.000 1.030 304 S CA 0.908 59.156 58.200 0.079 0.000 0.999 304 S CB -0.332 62.873 63.200 0.007 0.000 0.844 304 S HN 0.457 nan 8.310 nan 0.000 0.459 305 H N 0.218 119.312 119.070 0.039 0.000 2.436 305 H HA 0.096 4.686 4.556 0.057 0.000 0.294 305 H C 2.207 177.521 175.328 -0.022 0.000 1.048 305 H CA 0.976 57.028 56.048 0.008 0.000 1.353 305 H CB -0.410 29.349 29.762 -0.005 0.000 1.414 305 H HN 0.237 nan 8.280 nan 0.000 0.536 306 L N 1.450 122.691 121.223 0.029 0.000 2.012 306 L HA -0.169 4.205 4.340 0.057 0.000 0.210 306 L C 1.896 178.752 176.870 -0.023 0.000 1.073 306 L CA 1.555 56.340 54.840 -0.090 0.000 0.748 306 L CB -0.591 41.344 42.059 -0.206 0.000 0.891 306 L HN 0.123 nan 8.230 nan 0.000 0.431 307 N N -0.275 118.419 118.700 -0.009 0.000 2.188 307 N HA -0.217 4.558 4.740 0.057 0.000 0.184 307 N C 1.853 177.317 175.510 -0.077 0.000 1.018 307 N CA 1.333 54.396 53.050 0.022 0.000 0.858 307 N CB -0.072 38.423 38.487 0.013 0.000 0.989 307 N HN 0.280 nan 8.380 nan 0.000 0.426 308 K N 0.797 121.132 120.400 -0.109 0.000 2.057 308 K HA -0.132 4.222 4.320 0.057 0.000 0.206 308 K C 1.986 178.559 176.600 -0.044 0.000 1.050 308 K CA 0.971 57.176 56.287 -0.136 0.000 0.935 308 K CB -0.769 31.668 32.500 -0.105 0.000 0.715 308 K HN 0.144 nan 8.250 nan 0.000 0.439 309 Y N 0.697 120.962 120.300 -0.059 0.000 2.128 309 Y HA -0.140 4.444 4.550 0.057 0.000 0.284 309 Y C 1.572 177.472 175.900 -0.000 0.000 1.154 309 Y CA 1.977 60.082 58.100 0.009 0.000 1.149 309 Y CB -0.057 38.371 38.460 -0.053 0.000 0.976 309 Y HN 0.031 nan 8.280 nan 0.000 0.505 310 L N -0.646 120.574 121.223 -0.004 0.000 2.395 310 L HA -0.101 4.274 4.340 0.057 0.000 0.218 310 L C 2.100 178.899 176.870 -0.118 0.000 1.130 310 L CA 0.173 54.937 54.840 -0.127 0.000 0.826 310 L CB -0.348 41.499 42.059 -0.353 0.000 0.941 310 L HN 0.307 nan 8.230 nan 0.000 0.451 311 L N -0.081 121.078 121.223 -0.107 0.000 2.056 311 L HA -0.122 4.252 4.340 0.057 0.000 0.207 311 L C 2.612 179.297 176.870 -0.309 0.000 1.078 311 L CA 1.736 56.474 54.840 -0.170 0.000 0.749 311 L CB -0.425 41.508 42.059 -0.211 0.000 0.901 311 L HN 0.110 nan 8.230 nan 0.000 0.433 312 R N -0.998 119.273 120.500 -0.383 0.000 2.210 312 R HA 0.122 4.496 4.340 0.057 0.000 0.203 312 R C 0.006 175.788 176.300 -0.864 0.000 1.010 312 R CA 0.437 56.190 56.100 -0.579 0.000 1.008 312 R CB -0.633 29.309 30.300 -0.596 0.000 0.923 312 R HN 0.508 nan 8.270 nan 0.000 0.469 313 H N 0.377 119.146 119.070 -0.502 0.000 2.791 313 H HA 0.318 4.908 4.556 0.057 0.000 0.272 313 H C -0.598 174.513 175.328 -0.362 0.000 1.188 313 H CA -0.456 55.306 56.048 -0.476 0.000 1.436 313 H CB 0.892 30.227 29.762 -0.712 0.000 1.467 313 H HN -0.245 nan 8.280 nan 0.000 0.500 314 K N 3.944 124.156 120.400 -0.312 0.000 2.326 314 K HA 0.161 4.516 4.320 0.057 0.000 0.275 314 K C -2.267 174.323 176.600 -0.017 0.000 1.018 314 K CA -1.667 54.391 56.287 -0.381 0.000 0.962 314 K CB 0.590 32.424 32.500 -1.110 0.000 0.953 314 K HN 0.377 nan 8.250 nan 0.000 0.475 315 P HA -0.001 nan 4.420 nan 0.000 0.274 315 P C 0.293 177.859 177.300 0.443 0.000 1.237 315 P CA -0.178 63.082 63.100 0.266 0.000 0.793 315 P CB 0.791 32.618 31.700 0.213 0.000 0.977 316 T N -2.059 112.680 114.554 0.309 0.000 3.065 316 T HA 0.179 4.563 4.350 0.057 0.000 0.252 316 T C 0.536 175.358 174.700 0.203 0.000 1.099 316 T CA 0.445 62.711 62.100 0.277 0.000 1.063 316 T CB 0.012 69.010 68.868 0.216 0.000 0.948 316 T HN 0.341 nan 8.240 nan 0.000 0.506 317 K N 0.354 120.871 120.400 0.194 0.000 2.527 317 K HA 0.664 5.019 4.320 0.057 0.000 0.260 317 K C -1.861 174.800 176.600 0.103 0.000 0.937 317 K CA -0.865 55.464 56.287 0.071 0.000 0.826 317 K CB 3.218 35.680 32.500 -0.063 0.000 1.359 317 K HN -0.112 nan 8.250 nan 0.000 0.434 318 V N 3.323 123.233 119.914 -0.007 0.000 2.495 318 V HA 0.395 4.549 4.120 0.057 0.000 0.298 318 V C -0.421 175.525 176.094 -0.247 0.000 1.031 318 V CA -0.939 61.344 62.300 -0.028 0.000 0.871 318 V CB 1.474 33.256 31.823 -0.069 0.000 0.988 318 V HN 0.548 nan 8.190 nan 0.000 0.432 319 L N 4.242 125.286 121.223 -0.299 0.000 2.305 319 L HA 0.468 4.842 4.340 0.057 0.000 0.281 319 L C 0.931 177.543 176.870 -0.431 0.000 1.085 319 L CA -0.091 54.422 54.840 -0.545 0.000 0.813 319 L CB 1.549 43.103 42.059 -0.841 0.000 1.157 319 L HN 0.833 nan 8.230 nan 0.000 0.436 320 S N 2.594 117.958 115.700 -0.560 0.000 2.608 320 S HA 0.259 4.763 4.470 0.057 0.000 0.261 320 S C -1.940 172.419 174.600 -0.401 0.000 1.314 320 S CA -1.082 56.598 58.200 -0.866 0.000 0.992 320 S CB 0.666 62.724 63.200 -1.904 0.000 0.935 320 S HN 0.456 nan 8.310 nan 0.000 0.564 321 P HA 0.044 nan 4.420 nan 0.000 0.239 321 P C 0.683 177.964 177.300 -0.031 0.000 1.184 321 P CA 0.610 63.686 63.100 -0.039 0.000 0.760 321 P CB -0.176 31.573 31.700 0.082 0.000 0.884 322 E N -1.096 118.963 120.200 -0.236 0.000 2.171 322 E HA -0.217 4.167 4.350 0.057 0.000 0.197 322 E C 0.936 177.378 176.600 -0.263 0.000 0.997 322 E CA 1.244 57.452 56.400 -0.320 0.000 0.810 322 E CB -0.573 28.891 29.700 -0.393 0.000 0.738 322 E HN 0.452 nan 8.360 nan 0.000 0.467 323 Y N -0.687 119.602 120.300 -0.018 0.000 2.511 323 Y HA 0.178 4.765 4.550 0.062 0.000 0.279 323 Y C 0.331 176.464 175.900 0.389 0.000 1.157 323 Y CA 0.090 58.279 58.100 0.148 0.000 1.300 323 Y CB 0.660 39.026 38.460 -0.156 0.000 1.052 323 Y HN -0.047 nan 8.280 nan 0.000 0.529 324 L N 0.087 121.521 121.223 0.352 0.000 2.666 324 L HA 0.255 4.630 4.340 0.057 0.000 0.258 324 L C -1.550 175.447 176.870 0.212 0.000 0.991 324 L CA -0.753 54.260 54.840 0.287 0.000 0.916 324 L CB 0.734 42.965 42.059 0.286 0.000 1.199 324 L HN 0.143 nan 8.230 nan 0.000 0.439 325 W N 3.738 124.958 121.300 -0.134 0.000 2.962 325 W HA 0.510 5.195 4.660 0.041 0.000 0.341 325 W C -1.344 175.073 176.519 -0.170 0.000 1.155 325 W CA -0.565 56.691 57.345 -0.148 0.000 1.165 325 W CB 2.365 31.703 29.460 -0.204 0.000 1.435 325 W HN 0.434 nan 8.180 nan 0.000 0.546 326 D N 2.970 122.790 120.400 -0.966 0.000 2.421 326 D HA 0.084 4.759 4.640 0.057 0.000 0.254 326 D C 0.491 176.464 176.300 -0.546 0.000 1.238 326 D CA -0.104 53.561 54.000 -0.558 0.000 0.919 326 D CB 1.758 42.281 40.800 -0.461 0.000 1.152 326 D HN 0.519 nan 8.370 nan 0.000 0.552 327 Q N 2.495 122.211 119.800 -0.141 0.000 2.123 327 Q HA -0.161 4.213 4.340 0.057 0.000 0.199 327 Q C 1.663 177.689 176.000 0.043 0.000 0.966 327 Q CA 1.121 56.989 55.803 0.108 0.000 0.845 327 Q CB 0.323 29.157 28.738 0.160 0.000 0.907 327 Q HN 0.630 nan 8.270 nan 0.000 0.439 328 Q N 0.070 119.858 119.800 -0.020 0.000 2.084 328 Q HA -0.212 4.162 4.340 0.057 0.000 0.202 328 Q C 2.052 178.033 176.000 -0.032 0.000 0.978 328 Q CA 1.454 57.252 55.803 -0.009 0.000 0.844 328 Q CB -0.090 28.634 28.738 -0.023 0.000 0.898 328 Q HN 0.428 nan 8.270 nan 0.000 0.426 329 L N -0.207 120.953 121.223 -0.105 0.000 2.072 329 L HA -0.006 4.368 4.340 0.057 0.000 0.205 329 L C 1.541 178.352 176.870 -0.098 0.000 1.079 329 L CA 1.537 56.304 54.840 -0.120 0.000 0.752 329 L CB 0.167 42.114 42.059 -0.186 0.000 0.906 329 L HN 0.305 nan 8.230 nan 0.000 0.436 330 L N -1.576 119.575 121.223 -0.121 0.000 3.086 330 L HA 0.458 4.832 4.340 0.057 0.000 0.274 330 L C 1.067 178.118 176.870 0.301 0.000 1.184 330 L CA 0.066 54.901 54.840 -0.008 0.000 1.002 330 L CB 0.084 41.923 42.059 -0.367 0.000 1.383 330 L HN 0.382 nan 8.230 nan 0.000 0.582 331 G N 0.729 109.709 108.800 0.300 0.000 2.539 331 G HA2 -0.327 3.667 3.960 0.057 0.000 0.256 331 G HA3 -0.327 3.667 3.960 0.057 0.000 0.256 331 G C -1.126 174.107 174.900 0.556 0.000 1.233 331 G CA 0.109 45.432 45.100 0.372 0.000 0.936 331 G HN 0.180 nan 8.290 nan 0.000 0.571 332 W N 3.059 124.492 121.300 0.221 0.000 2.330 332 W HA 0.555 5.230 4.660 0.025 0.000 0.286 332 W C -2.147 174.386 176.519 0.023 0.000 1.019 332 W CA -1.927 55.453 57.345 0.059 0.000 1.485 332 W CB -0.026 29.445 29.460 0.018 0.000 1.457 332 W HN 0.660 nan 8.180 nan 0.000 0.359 333 P HA 0.313 nan 4.420 nan 0.000 0.274 333 P C 0.761 178.176 177.300 0.190 0.000 1.256 333 P CA 0.007 63.259 63.100 0.253 0.000 0.795 333 P CB 0.912 32.783 31.700 0.286 0.000 1.038 334 A N 0.933 123.827 122.820 0.122 0.000 1.972 334 A HA -0.130 4.225 4.320 0.057 0.000 0.219 334 A C 1.836 179.442 177.584 0.037 0.000 1.169 334 A CA 2.032 54.105 52.037 0.061 0.000 0.635 334 A CB -1.572 17.447 19.000 0.032 0.000 0.810 334 A HN 0.478 nan 8.150 nan 0.000 0.446 335 V N -2.401 117.536 119.914 0.038 0.000 2.970 335 V HA 0.163 4.317 4.120 0.057 0.000 0.260 335 V C 0.870 176.960 176.094 -0.007 0.000 1.100 335 V CA 0.460 62.735 62.300 -0.042 0.000 1.122 335 V CB -1.024 30.764 31.823 -0.057 0.000 0.721 335 V HN 0.351 nan 8.190 nan 0.000 0.483 336 L N 1.424 122.650 121.223 0.005 0.000 2.295 336 L HA 0.418 4.792 4.340 0.057 0.000 0.288 336 L C 1.566 178.547 176.870 0.185 0.000 1.079 336 L CA -0.143 54.682 54.840 -0.025 0.000 0.830 336 L CB 0.847 42.643 42.059 -0.439 0.000 1.200 336 L HN 0.173 nan 8.230 nan 0.000 0.438 337 R N 1.775 122.359 120.500 0.140 0.000 2.161 337 R HA 0.105 4.479 4.340 0.057 0.000 0.213 337 R C 0.000 176.448 176.300 0.247 0.000 1.055 337 R CA 0.750 56.953 56.100 0.172 0.000 0.996 337 R CB 0.270 30.614 30.300 0.073 0.000 0.901 337 R HN 0.514 nan 8.270 nan 0.000 0.456 338 K N 0.677 121.139 120.400 0.104 0.000 2.502 338 K HA 0.389 4.744 4.320 0.057 0.000 0.257 338 K C -1.201 175.213 176.600 -0.310 0.000 0.938 338 K CA -0.583 55.713 56.287 0.015 0.000 0.819 338 K CB 2.587 35.076 32.500 -0.020 0.000 1.333 338 K HN -0.107 nan 8.250 nan 0.000 0.434 339 L N 3.746 124.668 121.223 -0.501 0.000 2.295 339 L HA 0.432 4.807 4.340 0.057 0.000 0.281 339 L C 0.954 177.632 176.870 -0.321 0.000 1.018 339 L CA -0.399 54.075 54.840 -0.612 0.000 0.841 339 L CB 1.057 42.568 42.059 -0.913 0.000 1.218 339 L HN 0.543 nan 8.230 nan 0.000 0.424 340 R N 2.292 122.646 120.500 -0.243 0.000 2.175 340 R HA 0.184 4.558 4.340 0.057 0.000 0.202 340 R C -0.436 175.897 176.300 0.056 0.000 1.018 340 R CA 0.596 56.616 56.100 -0.134 0.000 1.029 340 R CB 0.589 30.721 30.300 -0.280 0.000 0.959 340 R HN 0.316 nan 8.270 nan 0.000 0.480 341 F N 1.581 121.435 119.950 -0.160 0.000 2.787 341 F HA 0.274 4.838 4.527 0.061 0.000 0.340 341 F C -1.093 174.627 175.800 -0.134 0.000 1.232 341 F CA -0.934 56.919 58.000 -0.245 0.000 1.051 341 F CB 1.492 40.353 39.000 -0.231 0.000 1.330 341 F HN -0.113 nan 8.300 nan 0.000 0.522 342 T N 2.326 116.627 114.554 -0.422 0.000 2.906 342 T HA 0.880 5.264 4.350 0.057 0.000 0.295 342 T C -0.264 174.192 174.700 -0.407 0.000 1.061 342 T CA -0.764 61.162 62.100 -0.291 0.000 1.000 342 T CB 1.673 70.469 68.868 -0.119 0.000 1.103 342 T HN 0.913 nan 8.240 nan 0.000 0.486 343 A N 1.634 124.260 122.820 -0.322 0.000 2.462 343 A HA 0.561 4.915 4.320 0.057 0.000 0.243 343 A C 0.289 177.752 177.584 -0.202 0.000 1.076 343 A CA -0.530 51.328 52.037 -0.298 0.000 0.773 343 A CB -0.147 18.699 19.000 -0.256 0.000 1.010 343 A HN 0.867 nan 8.150 nan 0.000 0.493 344 V N 5.280 125.076 119.914 -0.197 0.000 2.465 344 V HA 0.249 4.403 4.120 0.057 0.000 0.279 344 V C -1.734 174.333 176.094 -0.046 0.000 1.045 344 V CA -1.057 61.197 62.300 -0.076 0.000 0.938 344 V CB 0.887 32.712 31.823 0.003 0.000 0.986 344 V HN 0.849 nan 8.190 nan 0.000 0.467 345 P HA 0.114 nan 4.420 nan 0.000 0.272 345 P C -0.094 177.234 177.300 0.048 0.000 1.248 345 P CA -0.205 62.900 63.100 0.009 0.000 0.799 345 P CB 0.288 31.995 31.700 0.013 0.000 0.997 346 K N 0.000 120.418 120.400 0.029 0.000 2.780 346 K HA 0.000 4.354 4.320 0.057 0.000 0.191 346 K CA 0.000 56.309 56.287 0.036 0.000 0.838 346 K CB 0.000 32.514 32.500 0.024 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543