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 3i0i_1_X DATA FIRST_RESID 71 DATA SEQUENCE YPQPKVLTPS RKDVLVVTPW LAPIVWEGTF NIDILNEQFR LQNTTIGLTV DATA SEQUENCE FAIKKYVAFL KLFLETAEKH FMVGHRVHYY VFTDQPAAVP RVTLGTGRQL DATA SEQUENCE SVLEVGXXXR WQDVSMRRME MISDFSERRF LSEVDYLVSV DVDMEFRDHV DATA SEQUENCE GVEILTPLFG TLHPSFYGSS REAFTYERRP QSQAYIPKDE GDFYYMGAFF DATA SEQUENCE GGSVQEVQRL TRACHQAMMV DQANGIEAVW HDESHLNKYL LRHKPTKVLS DATA SEQUENCE PEYLWDQQLL GWPAVLRKLR FTAVP 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 71 Y HA 0.000 nan 4.550 nan 0.000 0.201 71 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 71 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 71 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 72 P HA 0.185 nan 4.420 nan 0.000 0.268 72 P C -1.012 176.393 177.300 0.175 0.000 1.205 72 P CA -0.447 62.729 63.100 0.127 0.000 0.771 72 P CB 0.754 32.508 31.700 0.089 0.000 0.858 73 Q N 3.270 123.118 119.800 0.080 0.000 2.289 73 Q HA 0.135 4.437 4.340 -0.064 0.000 0.273 73 Q C -1.901 174.150 176.000 0.086 0.000 1.029 73 Q CA -1.574 54.279 55.803 0.083 0.000 0.896 73 Q CB 0.099 28.855 28.738 0.031 0.000 1.182 73 Q HN 0.301 nan 8.270 nan 0.000 0.385 74 P HA 0.010 nan 4.420 nan 0.000 0.266 74 P C -1.129 176.195 177.300 0.041 0.000 1.193 74 P CA 0.213 63.351 63.100 0.063 0.000 0.770 74 P CB 0.468 32.206 31.700 0.063 0.000 0.836 75 K N 2.333 122.749 120.400 0.026 0.000 2.334 75 K HA 0.173 4.455 4.320 -0.064 0.000 0.265 75 K C 0.937 177.545 176.600 0.015 0.000 1.039 75 K CA -0.512 55.785 56.287 0.017 0.000 0.920 75 K CB 1.172 33.678 32.500 0.009 0.000 1.160 75 K HN 0.095 nan 8.250 nan 0.000 0.451 76 V N 3.104 123.028 119.914 0.016 0.000 2.407 76 V HA -0.187 3.895 4.120 -0.064 0.000 0.248 76 V C 1.613 177.713 176.094 0.010 0.000 1.055 76 V CA 1.490 63.800 62.300 0.015 0.000 1.049 76 V CB -0.251 31.582 31.823 0.016 0.000 0.662 76 V HN 0.571 nan 8.190 nan 0.000 0.455 77 L N -0.259 120.969 121.223 0.007 0.000 2.728 77 L HA 0.219 4.521 4.340 -0.064 0.000 0.235 77 L C 0.091 176.961 176.870 0.000 0.000 1.197 77 L CA 0.173 55.015 54.840 0.004 0.000 0.992 77 L CB -0.153 41.908 42.059 0.003 0.000 1.263 77 L HN 0.213 nan 8.230 nan 0.000 0.484 78 T N 0.475 115.028 114.554 -0.001 0.000 2.890 78 T HA 0.377 4.689 4.350 -0.064 0.000 0.295 78 T C -2.458 172.238 174.700 -0.007 0.000 0.993 78 T CA -1.215 60.882 62.100 -0.006 0.000 0.979 78 T CB 1.972 70.835 68.868 -0.008 0.000 0.967 78 T HN -0.170 nan 8.240 nan 0.000 0.441 79 P HA 0.126 nan 4.420 nan 0.000 0.268 79 P C 0.979 178.265 177.300 -0.023 0.000 1.205 79 P CA -0.190 62.901 63.100 -0.016 0.000 0.771 79 P CB 0.647 32.332 31.700 -0.025 0.000 0.858 80 S N 2.606 118.296 115.700 -0.018 0.000 2.423 80 S HA -0.032 4.399 4.470 -0.064 0.000 0.231 80 S C 0.777 175.347 174.600 -0.050 0.000 1.014 80 S CA 0.591 58.777 58.200 -0.023 0.000 0.965 80 S CB -0.068 63.132 63.200 0.000 0.000 0.785 80 S HN 0.358 nan 8.310 nan 0.000 0.495 81 R N 0.297 120.756 120.500 -0.069 0.000 2.673 81 R HA 0.466 4.768 4.340 -0.064 0.000 0.281 81 R C -0.649 175.584 176.300 -0.110 0.000 0.991 81 R CA -0.421 55.606 56.100 -0.121 0.000 0.896 81 R CB 1.671 31.838 30.300 -0.222 0.000 1.201 81 R HN 0.118 nan 8.270 nan 0.000 0.457 82 K N 0.269 120.603 120.400 -0.109 0.000 2.353 82 K HA 0.030 4.312 4.320 -0.064 0.000 0.195 82 K C 0.551 177.092 176.600 -0.097 0.000 1.031 82 K CA 0.472 56.710 56.287 -0.083 0.000 1.079 82 K CB 0.476 32.938 32.500 -0.064 0.000 0.857 82 K HN 0.509 nan 8.250 nan 0.000 0.535 83 D N -0.340 119.969 120.400 -0.152 0.000 2.479 83 D HA -0.000 4.601 4.640 -0.064 0.000 0.216 83 D C 0.358 176.532 176.300 -0.210 0.000 1.110 83 D CA -0.028 53.878 54.000 -0.157 0.000 0.841 83 D CB 0.218 40.922 40.800 -0.160 0.000 1.040 83 D HN -0.013 nan 8.370 nan 0.000 0.505 84 V N -1.903 117.820 119.914 -0.318 0.000 3.078 84 V HA 0.539 4.621 4.120 -0.064 0.000 0.311 84 V C -0.600 175.378 176.094 -0.194 0.000 1.138 84 V CA -1.485 60.587 62.300 -0.379 0.000 1.007 84 V CB 2.110 33.246 31.823 -1.145 0.000 1.045 84 V HN -0.009 nan 8.190 nan 0.000 0.432 85 L N 3.389 124.616 121.223 0.007 0.000 2.462 85 L HA 0.428 4.730 4.340 -0.064 0.000 0.272 85 L C 0.950 177.935 176.870 0.192 0.000 1.166 85 L CA 0.915 55.822 54.840 0.112 0.000 0.880 85 L CB 1.453 43.639 42.059 0.213 0.000 1.142 85 L HN 0.887 nan 8.230 nan 0.000 0.473 86 V N 3.528 123.522 119.914 0.134 0.000 3.528 86 V HA 0.404 4.485 4.120 -0.064 0.000 0.294 86 V C 0.148 176.320 176.094 0.130 0.000 1.404 86 V CA 0.188 62.615 62.300 0.211 0.000 1.065 86 V CB 0.283 32.199 31.823 0.155 0.000 0.904 86 V HN 0.495 nan 8.190 nan 0.000 0.435 87 V N 1.206 121.165 119.914 0.074 0.000 2.932 87 V HA 0.691 4.773 4.120 -0.064 0.000 0.307 87 V C 0.165 176.223 176.094 -0.061 0.000 1.147 87 V CA 0.504 62.798 62.300 -0.009 0.000 0.951 87 V CB 2.408 34.226 31.823 -0.007 0.000 1.031 87 V HN 0.655 nan 8.190 nan 0.000 0.426 88 T N 3.687 118.096 114.554 -0.241 0.000 2.816 88 T HA 0.476 4.788 4.350 -0.064 0.000 0.282 88 T C -2.024 172.456 174.700 -0.367 0.000 0.993 88 T CA -1.259 60.580 62.100 -0.434 0.000 0.994 88 T CB 1.244 69.325 68.868 -1.312 0.000 1.025 88 T HN 0.547 nan 8.240 nan 0.000 0.529 89 P HA 0.132 nan 4.420 nan 0.000 0.237 89 P C 0.230 177.631 177.300 0.167 0.000 1.178 89 P CA 0.346 63.464 63.100 0.030 0.000 0.766 89 P CB -0.264 31.527 31.700 0.151 0.000 0.876 90 W N -1.374 119.994 121.300 0.113 0.000 3.194 90 W HA 0.498 5.117 4.660 -0.068 0.000 0.408 90 W C -0.275 176.301 176.519 0.096 0.000 1.072 90 W CA -0.627 56.773 57.345 0.092 0.000 1.953 90 W CB -0.966 28.546 29.460 0.087 0.000 1.091 90 W HN -0.332 nan 8.180 nan 0.000 0.699 91 L N 0.556 121.736 121.223 -0.071 0.000 3.843 91 L HA -0.271 4.031 4.340 -0.064 0.000 0.411 91 L C 0.662 177.498 176.870 -0.057 0.000 1.205 91 L CA 0.581 55.395 54.840 -0.044 0.000 0.945 91 L CB -2.203 39.887 42.059 0.051 0.000 1.929 91 L HN 0.418 nan 8.230 nan 0.000 0.934 92 A N -0.353 122.328 122.820 -0.231 0.000 2.301 92 A HA 0.741 5.023 4.320 -0.064 0.000 0.298 92 A C -2.033 175.492 177.584 -0.098 0.000 1.185 92 A CA -1.345 50.642 52.037 -0.084 0.000 0.830 92 A CB 0.469 19.450 19.000 -0.031 0.000 1.112 92 A HN 0.023 nan 8.150 nan 0.000 0.508 93 P HA 0.192 nan 4.420 nan 0.000 0.269 93 P C -0.731 176.544 177.300 -0.042 0.000 1.209 93 P CA 0.396 63.487 63.100 -0.014 0.000 0.776 93 P CB 0.394 32.094 31.700 0.001 0.000 0.876 94 I N 2.264 122.834 120.570 0.000 0.000 2.330 94 I HA 0.188 4.319 4.170 -0.064 0.000 0.289 94 I C -0.182 175.920 176.117 -0.025 0.000 1.001 94 I CA -1.012 60.258 61.300 -0.051 0.000 1.193 94 I CB 1.462 39.486 38.000 0.040 0.000 1.345 94 I HN -0.055 nan 8.210 nan 0.000 0.461 95 V N 6.346 126.128 119.914 -0.221 0.000 2.353 95 V HA 0.195 4.277 4.120 -0.064 0.000 0.264 95 V C -0.628 175.430 176.094 -0.061 0.000 1.049 95 V CA -0.249 61.992 62.300 -0.097 0.000 0.896 95 V CB -0.269 31.368 31.823 -0.310 0.000 1.025 95 V HN 0.584 nan 8.190 nan 0.000 0.475 96 W N 1.874 123.302 121.300 0.215 0.000 2.799 96 W HA 0.590 5.202 4.660 -0.079 0.000 0.349 96 W C 0.243 176.876 176.519 0.189 0.000 1.100 96 W CA -0.959 56.492 57.345 0.177 0.000 1.174 96 W CB 1.075 30.570 29.460 0.059 0.000 1.427 96 W HN 0.398 nan 8.180 nan 0.000 0.547 97 E N 0.525 120.926 120.200 0.334 0.000 2.442 97 E HA 0.325 4.637 4.350 -0.064 0.000 0.262 97 E C 1.097 177.675 176.600 -0.037 0.000 1.004 97 E CA 2.091 58.512 56.400 0.035 0.000 0.928 97 E CB 0.419 30.128 29.700 0.014 0.000 0.937 97 E HN 0.679 nan 8.360 nan 0.000 0.446 98 G N 2.605 111.264 108.800 -0.236 0.000 2.195 98 G HA2 -0.321 3.600 3.960 -0.064 0.000 0.246 98 G HA3 -0.321 3.600 3.960 -0.064 0.000 0.246 98 G C 0.927 175.761 174.900 -0.109 0.000 0.984 98 G CA 0.936 45.939 45.100 -0.161 0.000 0.633 98 G HN 0.813 nan 8.290 nan 0.000 0.525 99 T N -1.569 112.955 114.554 -0.050 0.000 3.037 99 T HA 0.563 4.875 4.350 -0.064 0.000 0.251 99 T C 0.685 175.468 174.700 0.140 0.000 1.079 99 T CA 0.948 63.111 62.100 0.104 0.000 1.067 99 T CB -0.081 68.944 68.868 0.260 0.000 0.948 99 T HN 1.348 nan 8.240 nan 0.000 0.496 100 F N -0.148 119.808 119.950 0.011 0.000 2.588 100 F HA 0.714 5.201 4.527 -0.066 0.000 0.314 100 F C -0.899 174.871 175.800 -0.050 0.000 1.069 100 F CA -1.878 56.110 58.000 -0.021 0.000 0.931 100 F CB 1.101 40.091 39.000 -0.016 0.000 1.260 100 F HN -0.206 nan 8.300 nan 0.000 0.465 101 N N 2.615 121.369 118.700 0.090 0.000 2.457 101 N HA 0.175 4.876 4.740 -0.064 0.000 0.250 101 N C 0.266 175.842 175.510 0.111 0.000 0.982 101 N CA -0.316 52.724 53.050 -0.018 0.000 0.941 101 N CB 1.418 39.814 38.487 -0.152 0.000 1.120 101 N HN 0.914 nan 8.380 nan 0.000 0.505 102 I N 3.307 123.968 120.570 0.152 0.000 2.493 102 I HA -0.141 3.990 4.170 -0.064 0.000 0.254 102 I C 1.264 177.433 176.117 0.086 0.000 1.160 102 I CA 1.176 62.584 61.300 0.180 0.000 1.445 102 I CB 0.020 38.077 38.000 0.096 0.000 1.086 102 I HN 0.511 nan 8.210 nan 0.000 0.433 103 D N 0.245 120.662 120.400 0.029 0.000 2.144 103 D HA -0.121 4.481 4.640 -0.064 0.000 0.200 103 D C 2.336 178.646 176.300 0.015 0.000 0.978 103 D CA 1.409 55.426 54.000 0.029 0.000 0.833 103 D CB -0.071 40.746 40.800 0.029 0.000 0.961 103 D HN 0.377 nan 8.370 nan 0.000 0.470 104 I N 0.739 121.271 120.570 -0.063 0.000 2.179 104 I HA -0.233 3.898 4.170 -0.064 0.000 0.242 104 I C 2.474 178.604 176.117 0.022 0.000 1.088 104 I CA 0.740 61.993 61.300 -0.079 0.000 1.357 104 I CB -0.200 37.669 38.000 -0.219 0.000 1.051 104 I HN -0.045 nan 8.210 nan 0.000 0.409 105 L N 0.392 121.657 121.223 0.069 0.000 2.046 105 L HA -0.223 4.078 4.340 -0.064 0.000 0.208 105 L C 2.352 179.380 176.870 0.262 0.000 1.077 105 L CA 1.239 56.180 54.840 0.169 0.000 0.747 105 L CB -0.809 41.331 42.059 0.136 0.000 0.896 105 L HN 0.317 nan 8.230 nan 0.000 0.432 106 N N 0.038 118.862 118.700 0.206 0.000 2.104 106 N HA -0.235 4.467 4.740 -0.064 0.000 0.190 106 N C 1.774 177.438 175.510 0.257 0.000 1.024 106 N CA 1.368 54.593 53.050 0.291 0.000 0.853 106 N CB -0.112 38.503 38.487 0.213 0.000 1.008 106 N HN 0.406 nan 8.380 nan 0.000 0.424 107 E N 0.972 121.259 120.200 0.144 0.000 2.031 107 E HA -0.181 4.130 4.350 -0.064 0.000 0.193 107 E C 1.808 178.455 176.600 0.078 0.000 0.994 107 E CA 1.176 57.633 56.400 0.095 0.000 0.800 107 E CB 0.052 29.788 29.700 0.059 0.000 0.752 107 E HN 0.395 nan 8.360 nan 0.000 0.447 108 Q N -0.740 119.082 119.800 0.036 0.000 2.096 108 Q HA -0.178 4.123 4.340 -0.064 0.000 0.204 108 Q C 2.046 177.955 176.000 -0.152 0.000 0.982 108 Q CA 1.666 57.410 55.803 -0.098 0.000 0.850 108 Q CB -0.171 28.435 28.738 -0.219 0.000 0.901 108 Q HN 0.345 nan 8.270 nan 0.000 0.422 109 F N 0.224 120.198 119.950 0.039 0.000 2.206 109 F HA -0.066 4.423 4.527 -0.064 0.000 0.298 109 F C 2.384 178.264 175.800 0.134 0.000 1.090 109 F CA 0.595 58.623 58.000 0.047 0.000 1.323 109 F CB 0.011 38.945 39.000 -0.110 0.000 1.028 109 F HN -0.080 nan 8.300 nan 0.000 0.492 110 R N 0.575 121.278 120.500 0.339 0.000 2.105 110 R HA -0.109 4.193 4.340 -0.064 0.000 0.239 110 R C 2.207 178.573 176.300 0.109 0.000 1.135 110 R CA 1.006 57.222 56.100 0.194 0.000 0.967 110 R CB -1.247 29.103 30.300 0.083 0.000 0.861 110 R HN 0.354 nan 8.270 nan 0.000 0.442 111 L N 0.552 121.819 121.223 0.073 0.000 2.261 111 L HA -0.179 4.123 4.340 -0.064 0.000 0.216 111 L C 1.529 178.421 176.870 0.037 0.000 1.114 111 L CA 1.143 56.004 54.840 0.036 0.000 0.777 111 L CB -0.179 41.886 42.059 0.009 0.000 0.910 111 L HN 0.052 nan 8.230 nan 0.000 0.440 112 Q N -0.794 119.038 119.800 0.055 0.000 2.280 112 Q HA 0.058 4.359 4.340 -0.064 0.000 0.201 112 Q C 0.266 176.325 176.000 0.099 0.000 0.890 112 Q CA -0.068 55.773 55.803 0.064 0.000 0.947 112 Q CB 0.024 28.799 28.738 0.063 0.000 1.081 112 Q HN 0.227 nan 8.270 nan 0.000 0.502 113 N N 0.299 119.065 118.700 0.110 0.000 2.727 113 N HA -0.157 4.545 4.740 -0.064 0.000 0.249 113 N C -1.266 174.331 175.510 0.145 0.000 1.048 113 N CA 0.903 54.018 53.050 0.109 0.000 0.714 113 N CB -1.137 37.392 38.487 0.069 0.000 0.959 113 N HN 0.118 nan 8.380 nan 0.000 0.544 114 T N 1.050 115.733 114.554 0.214 0.000 2.902 114 T HA 0.158 4.470 4.350 -0.064 0.000 0.301 114 T C 0.456 175.264 174.700 0.181 0.000 1.012 114 T CA 0.441 62.689 62.100 0.247 0.000 1.151 114 T CB 0.534 69.609 68.868 0.346 0.000 0.946 114 T HN 0.201 nan 8.240 nan 0.000 0.542 115 T N 4.188 118.841 114.554 0.165 0.000 2.779 115 T HA 0.540 4.851 4.350 -0.064 0.000 0.280 115 T C -0.055 174.732 174.700 0.145 0.000 0.987 115 T CA -0.525 61.649 62.100 0.123 0.000 0.966 115 T CB 0.598 69.535 68.868 0.114 0.000 0.933 115 T HN 0.307 nan 8.240 nan 0.000 0.442 116 I N 2.599 123.218 120.570 0.082 0.000 2.354 116 I HA 0.509 4.640 4.170 -0.064 0.000 0.292 116 I C 0.913 177.091 176.117 0.102 0.000 0.989 116 I CA -0.229 61.129 61.300 0.096 0.000 1.188 116 I CB 1.474 39.450 38.000 -0.039 0.000 1.342 116 I HN 0.708 nan 8.210 nan 0.000 0.457 117 G N 6.008 114.882 108.800 0.124 0.000 2.356 117 G HA2 0.577 4.499 3.960 -0.064 0.000 0.298 117 G HA3 0.577 4.499 3.960 -0.064 0.000 0.298 117 G C -1.283 173.667 174.900 0.084 0.000 1.145 117 G CA -0.355 44.810 45.100 0.107 0.000 0.850 117 G HN 0.440 nan 8.290 nan 0.000 0.487 118 L N 2.813 124.069 121.223 0.056 0.000 2.319 118 L HA 0.608 4.910 4.340 -0.064 0.000 0.281 118 L C 0.562 177.490 176.870 0.096 0.000 1.005 118 L CA -0.531 54.327 54.840 0.031 0.000 0.828 118 L CB 1.736 43.727 42.059 -0.112 0.000 1.227 118 L HN 0.603 nan 8.230 nan 0.000 0.415 119 T N 2.187 116.777 114.554 0.061 0.000 2.829 119 T HA 0.730 5.042 4.350 -0.064 0.000 0.282 119 T C -0.606 174.134 174.700 0.067 0.000 0.990 119 T CA -0.717 61.462 62.100 0.131 0.000 1.028 119 T CB 1.598 70.590 68.868 0.206 0.000 0.951 119 T HN 0.543 nan 8.240 nan 0.000 0.460 120 V N 3.810 123.731 119.914 0.013 0.000 2.851 120 V HA 0.643 4.724 4.120 -0.064 0.000 0.307 120 V C -1.815 174.196 176.094 -0.138 0.000 1.129 120 V CA -1.186 61.058 62.300 -0.094 0.000 0.932 120 V CB 1.673 33.255 31.823 -0.401 0.000 1.024 120 V HN 0.914 nan 8.190 nan 0.000 0.426 121 F N 4.959 124.889 119.950 -0.034 0.000 2.408 121 F HA 0.785 5.274 4.527 -0.064 0.000 0.344 121 F C 0.677 176.455 175.800 -0.037 0.000 1.112 121 F CA -0.065 57.933 58.000 -0.003 0.000 1.096 121 F CB 1.921 40.874 39.000 -0.078 0.000 1.129 121 F HN 0.648 nan 8.300 nan 0.000 0.486 122 A N 5.667 128.569 122.820 0.136 0.000 2.763 122 A HA 0.663 4.944 4.320 -0.064 0.000 0.325 122 A C -1.055 176.637 177.584 0.180 0.000 1.209 122 A CA -0.447 51.684 52.037 0.158 0.000 0.764 122 A CB -0.141 18.914 19.000 0.091 0.000 1.120 122 A HN 0.494 nan 8.150 nan 0.000 0.463 123 I N 1.769 122.468 120.570 0.214 0.000 2.493 123 I HA 0.420 4.551 4.170 -0.064 0.000 0.298 123 I C 0.867 177.126 176.117 0.236 0.000 0.998 123 I CA -0.311 61.102 61.300 0.188 0.000 1.137 123 I CB 1.173 39.263 38.000 0.151 0.000 1.310 123 I HN 0.850 nan 8.210 nan 0.000 0.445 124 K N 3.352 123.852 120.400 0.167 0.000 1.779 124 K HA -0.313 3.968 4.320 -0.064 0.000 0.128 124 K C 1.082 177.767 176.600 0.141 0.000 1.288 124 K CA 1.701 58.075 56.287 0.146 0.000 0.398 124 K CB -0.742 31.856 32.500 0.164 0.000 0.609 124 K HN 0.524 nan 8.250 nan 0.000 0.874 125 K N 0.264 120.735 120.400 0.120 0.000 2.442 125 K HA -0.082 4.199 4.320 -0.064 0.000 0.198 125 K C 1.907 178.468 176.600 -0.065 0.000 1.042 125 K CA 1.320 57.595 56.287 -0.020 0.000 0.958 125 K CB -0.159 32.276 32.500 -0.107 0.000 0.766 125 K HN 0.281 nan 8.250 nan 0.000 0.474 126 Y N 0.252 120.623 120.300 0.119 0.000 2.574 126 Y HA -0.177 4.334 4.550 -0.065 0.000 0.294 126 Y C 2.050 178.048 175.900 0.164 0.000 1.142 126 Y CA 0.583 58.844 58.100 0.267 0.000 1.314 126 Y CB -0.475 38.156 38.460 0.285 0.000 0.991 126 Y HN -0.066 nan 8.280 nan 0.000 0.555 127 V N -2.413 117.598 119.914 0.162 0.000 2.568 127 V HA -0.260 3.822 4.120 -0.064 0.000 0.253 127 V C 2.278 178.365 176.094 -0.012 0.000 1.072 127 V CA 1.545 63.890 62.300 0.074 0.000 1.084 127 V CB -1.376 30.469 31.823 0.037 0.000 0.676 127 V HN 0.297 nan 8.190 nan 0.000 0.469 128 A N -0.002 122.724 122.820 -0.157 0.000 2.070 128 A HA -0.016 4.266 4.320 -0.064 0.000 0.220 128 A C 1.880 179.260 177.584 -0.340 0.000 1.159 128 A CA 1.811 53.663 52.037 -0.308 0.000 0.656 128 A CB -0.942 17.770 19.000 -0.480 0.000 0.800 128 A HN 0.638 nan 8.150 nan 0.000 0.453 129 F N -0.629 119.336 119.950 0.024 0.000 2.780 129 F HA 0.120 4.610 4.527 -0.062 0.000 0.299 129 F C 1.765 177.627 175.800 0.104 0.000 1.146 129 F CA 0.157 58.195 58.000 0.064 0.000 1.428 129 F CB -0.145 38.909 39.000 0.090 0.000 1.115 129 F HN 0.110 nan 8.300 nan 0.000 0.583 130 L N 0.173 121.512 121.223 0.193 0.000 2.093 130 L HA -0.196 4.105 4.340 -0.064 0.000 0.208 130 L C 2.569 179.541 176.870 0.170 0.000 1.085 130 L CA 1.321 56.257 54.840 0.160 0.000 0.755 130 L CB -0.470 41.622 42.059 0.055 0.000 0.904 130 L HN 0.078 nan 8.230 nan 0.000 0.435 131 K N 0.344 120.806 120.400 0.103 0.000 2.026 131 K HA -0.232 4.049 4.320 -0.064 0.000 0.208 131 K C 2.143 178.807 176.600 0.108 0.000 1.048 131 K CA 1.479 57.809 56.287 0.072 0.000 0.929 131 K CB -0.064 32.456 32.500 0.033 0.000 0.713 131 K HN 0.086 nan 8.250 nan 0.000 0.439 132 L N 0.588 121.902 121.223 0.152 0.000 2.072 132 L HA -0.012 4.289 4.340 -0.064 0.000 0.205 132 L C 1.994 178.987 176.870 0.206 0.000 1.079 132 L CA 1.327 56.261 54.840 0.158 0.000 0.752 132 L CB -0.644 41.514 42.059 0.165 0.000 0.906 132 L HN 0.236 nan 8.230 nan 0.000 0.436 133 F N -0.068 119.970 119.950 0.147 0.000 2.065 133 F HA -0.290 4.197 4.527 -0.065 0.000 0.298 133 F C 2.015 177.915 175.800 0.167 0.000 1.112 133 F CA 2.184 60.301 58.000 0.196 0.000 1.212 133 F CB -0.302 38.794 39.000 0.160 0.000 0.975 133 F HN 0.054 nan 8.300 nan 0.000 0.476 134 L N -0.131 121.215 121.223 0.206 0.000 2.093 134 L HA -0.166 4.135 4.340 -0.064 0.000 0.208 134 L C 2.396 179.213 176.870 -0.088 0.000 1.085 134 L CA 1.560 56.362 54.840 -0.064 0.000 0.755 134 L CB -0.800 41.182 42.059 -0.128 0.000 0.904 134 L HN 0.184 nan 8.230 nan 0.000 0.435 135 E N -0.241 119.953 120.200 -0.010 0.000 2.072 135 E HA -0.198 4.114 4.350 -0.064 0.000 0.191 135 E C 2.193 178.794 176.600 0.002 0.000 0.985 135 E CA 1.891 58.287 56.400 -0.006 0.000 0.801 135 E CB -0.071 29.645 29.700 0.025 0.000 0.750 135 E HN 0.586 nan 8.360 nan 0.000 0.452 136 T N -1.081 113.508 114.554 0.058 0.000 2.942 136 T HA 0.060 4.372 4.350 -0.064 0.000 0.265 136 T C 2.095 176.821 174.700 0.044 0.000 1.062 136 T CA 0.785 62.976 62.100 0.153 0.000 1.139 136 T CB -0.105 68.951 68.868 0.314 0.000 0.883 136 T HN 0.129 nan 8.240 nan 0.000 0.468 137 A N 2.064 124.786 122.820 -0.163 0.000 1.908 137 A HA -0.120 4.161 4.320 -0.064 0.000 0.218 137 A C 2.433 179.872 177.584 -0.242 0.000 1.181 137 A CA 1.531 53.215 52.037 -0.589 0.000 0.627 137 A CB -0.624 18.058 19.000 -0.530 0.000 0.818 137 A HN 0.454 nan 8.150 nan 0.000 0.445 138 E N 0.080 120.224 120.200 -0.093 0.000 2.153 138 E HA -0.164 4.147 4.350 -0.064 0.000 0.194 138 E C 1.836 178.359 176.600 -0.128 0.000 0.988 138 E CA 1.300 57.671 56.400 -0.048 0.000 0.811 138 E CB -0.212 29.472 29.700 -0.028 0.000 0.746 138 E HN 0.692 nan 8.360 nan 0.000 0.466 139 K N -0.759 119.517 120.400 -0.207 0.000 2.243 139 K HA -0.010 4.272 4.320 -0.064 0.000 0.201 139 K C 1.429 177.696 176.600 -0.556 0.000 1.051 139 K CA 0.710 56.756 56.287 -0.401 0.000 0.970 139 K CB 0.276 32.445 32.500 -0.551 0.000 0.755 139 K HN 0.162 nan 8.250 nan 0.000 0.465 140 H N -2.398 116.600 119.070 -0.120 0.000 3.622 140 H HA 0.104 4.623 4.556 -0.062 0.000 0.259 140 H C -0.805 174.362 175.328 -0.268 0.000 1.145 140 H CA -0.315 55.659 56.048 -0.123 0.000 1.178 140 H CB 0.492 30.248 29.762 -0.009 0.000 1.542 140 H HN -0.019 nan 8.280 nan 0.000 0.586 141 F N 3.292 122.942 119.950 -0.501 0.000 2.385 141 F HA 0.298 4.786 4.527 -0.065 0.000 0.360 141 F C 0.720 176.294 175.800 -0.376 0.000 1.122 141 F CA -0.650 56.983 58.000 -0.611 0.000 1.090 141 F CB 0.523 38.915 39.000 -1.014 0.000 1.150 141 F HN -0.068 nan 8.300 nan 0.000 0.472 142 M N 4.742 123.851 119.600 -0.818 0.000 2.503 142 M HA -0.184 4.258 4.480 -0.064 0.000 0.199 142 M C -0.455 175.721 176.300 -0.206 0.000 0.466 142 M CA 0.354 55.284 55.300 -0.616 0.000 0.510 142 M CB -2.915 29.155 32.600 -0.884 0.000 1.858 142 M HN 0.199 nan 8.290 nan 0.000 0.799 143 V N 0.421 120.243 119.914 -0.154 0.000 2.617 143 V HA 0.342 4.424 4.120 -0.064 0.000 0.304 143 V C 1.754 177.805 176.094 -0.073 0.000 1.040 143 V CA 1.566 63.814 62.300 -0.086 0.000 1.149 143 V CB 0.710 32.491 31.823 -0.069 0.000 0.914 143 V HN 0.936 nan 8.190 nan 0.000 0.487 144 G N 3.110 111.832 108.800 -0.130 0.000 2.213 144 G HA2 -0.180 3.742 3.960 -0.064 0.000 0.236 144 G HA3 -0.180 3.742 3.960 -0.064 0.000 0.236 144 G C 0.158 174.797 174.900 -0.434 0.000 0.991 144 G CA 0.114 45.059 45.100 -0.257 0.000 0.629 144 G HN 0.751 nan 8.290 nan 0.000 0.517 145 H N 0.192 119.198 119.070 -0.108 0.000 2.615 145 H HA 0.523 5.041 4.556 -0.064 0.000 0.346 145 H C 0.420 175.686 175.328 -0.104 0.000 1.200 145 H CA -0.749 55.239 56.048 -0.100 0.000 1.264 145 H CB 0.891 30.564 29.762 -0.148 0.000 1.699 145 H HN 0.164 nan 8.280 nan 0.000 0.567 146 R N 0.871 121.404 120.500 0.056 0.000 2.389 146 R HA 0.352 4.654 4.340 -0.064 0.000 0.295 146 R C -0.738 175.543 176.300 -0.031 0.000 1.075 146 R CA -0.314 55.786 56.100 -0.000 0.000 1.005 146 R CB 0.653 30.969 30.300 0.026 0.000 0.987 146 R HN 0.169 nan 8.270 nan 0.000 0.452 147 V N 2.620 122.474 119.914 -0.100 0.000 2.709 147 V HA 0.229 4.311 4.120 -0.064 0.000 0.308 147 V C -0.896 175.055 176.094 -0.238 0.000 1.062 147 V CA -0.800 61.396 62.300 -0.174 0.000 0.901 147 V CB 1.953 33.605 31.823 -0.285 0.000 1.003 147 V HN 0.788 nan 8.190 nan 0.000 0.425 148 H N 3.207 122.078 119.070 -0.332 0.000 2.800 148 H HA 0.542 5.060 4.556 -0.064 0.000 0.322 148 H C -1.412 173.547 175.328 -0.615 0.000 0.979 148 H CA -0.525 55.255 56.048 -0.447 0.000 1.277 148 H CB 0.899 30.430 29.762 -0.385 0.000 1.484 148 H HN 0.625 nan 8.280 nan 0.000 0.512 149 Y N 3.738 123.935 120.300 -0.172 0.000 2.319 149 Y HA 0.131 4.642 4.550 -0.065 0.000 0.328 149 Y C -0.582 175.072 175.900 -0.409 0.000 1.133 149 Y CA -0.209 57.776 58.100 -0.191 0.000 1.265 149 Y CB 0.620 39.027 38.460 -0.089 0.000 1.218 149 Y HN 0.565 nan 8.280 nan 0.000 0.508 150 Y N 1.597 121.918 120.300 0.035 0.000 2.376 150 Y HA 0.454 4.966 4.550 -0.065 0.000 0.326 150 Y C -0.691 175.039 175.900 -0.285 0.000 0.970 150 Y CA -1.131 56.850 58.100 -0.199 0.000 1.248 150 Y CB 1.097 39.367 38.460 -0.316 0.000 1.117 150 Y HN 0.234 nan 8.280 nan 0.000 0.476 151 V N 5.064 124.860 119.914 -0.197 0.000 2.348 151 V HA 0.226 4.307 4.120 -0.064 0.000 0.270 151 V C -0.419 175.453 176.094 -0.369 0.000 1.037 151 V CA -0.731 61.437 62.300 -0.220 0.000 0.872 151 V CB -0.154 31.586 31.823 -0.139 0.000 1.002 151 V HN 0.494 nan 8.190 nan 0.000 0.464 152 F N 3.388 123.092 119.950 -0.411 0.000 2.404 152 F HA 0.584 5.073 4.527 -0.064 0.000 0.358 152 F C 0.669 176.327 175.800 -0.238 0.000 1.120 152 F CA 0.208 57.931 58.000 -0.462 0.000 1.144 152 F CB 1.569 39.940 39.000 -1.049 0.000 1.133 152 F HN 0.472 nan 8.300 nan 0.000 0.495 153 T N 1.541 116.110 114.554 0.024 0.000 2.894 153 T HA 0.196 4.507 4.350 -0.064 0.000 0.309 153 T C 0.091 174.834 174.700 0.071 0.000 1.208 153 T CA -0.758 61.377 62.100 0.058 0.000 1.016 153 T CB 1.140 70.019 68.868 0.019 0.000 1.192 153 T HN 0.612 nan 8.240 nan 0.000 0.491 154 D N 1.854 122.305 120.400 0.085 0.000 2.339 154 D HA 0.056 4.658 4.640 -0.064 0.000 0.217 154 D C 0.291 176.621 176.300 0.051 0.000 1.050 154 D CA 0.324 54.368 54.000 0.074 0.000 0.856 154 D CB 0.290 41.140 40.800 0.084 0.000 0.922 154 D HN 0.563 nan 8.370 nan 0.000 0.518 155 Q N 0.260 120.085 119.800 0.042 0.000 3.064 155 Q HA 0.273 4.575 4.340 -0.064 0.000 0.258 155 Q C -2.187 173.821 176.000 0.012 0.000 0.972 155 Q CA -1.567 54.253 55.803 0.027 0.000 0.761 155 Q CB 2.106 30.861 28.738 0.028 0.000 1.281 155 Q HN -0.040 nan 8.270 nan 0.000 0.455 156 P HA -0.207 nan 4.420 nan 0.000 0.218 156 P C 0.984 178.280 177.300 -0.007 0.000 1.148 156 P CA 1.220 64.316 63.100 -0.006 0.000 0.822 156 P CB 0.343 32.040 31.700 -0.006 0.000 0.784 157 A N -0.336 122.482 122.820 -0.002 0.000 2.119 157 A HA 0.081 4.363 4.320 -0.064 0.000 0.217 157 A C 2.075 179.655 177.584 -0.007 0.000 1.153 157 A CA 1.430 53.464 52.037 -0.005 0.000 0.692 157 A CB -1.170 17.829 19.000 -0.002 0.000 0.799 157 A HN 0.201 nan 8.150 nan 0.000 0.458 158 A N -0.543 122.274 122.820 -0.005 0.000 2.251 158 A HA 0.427 4.708 4.320 -0.064 0.000 0.209 158 A C 0.644 178.221 177.584 -0.011 0.000 1.187 158 A CA 0.023 52.055 52.037 -0.008 0.000 0.823 158 A CB -0.315 18.683 19.000 -0.004 0.000 0.846 158 A HN 0.200 nan 8.150 nan 0.000 0.486 159 V N 3.526 123.431 119.914 -0.014 0.000 2.479 159 V HA 0.171 4.253 4.120 -0.064 0.000 0.281 159 V C -1.692 174.387 176.094 -0.024 0.000 1.031 159 V CA -1.234 61.053 62.300 -0.022 0.000 1.038 159 V CB 0.517 32.319 31.823 -0.034 0.000 0.981 159 V HN 0.437 nan 8.190 nan 0.000 0.478 160 P HA 0.353 nan 4.420 nan 0.000 0.278 160 P C -0.414 176.868 177.300 -0.031 0.000 1.238 160 P CA -0.497 62.590 63.100 -0.023 0.000 0.794 160 P CB 0.707 32.398 31.700 -0.015 0.000 0.955 161 R N 2.078 122.562 120.500 -0.027 0.000 2.248 161 R HA 0.464 4.766 4.340 -0.064 0.000 0.337 161 R C -0.263 176.018 176.300 -0.032 0.000 1.106 161 R CA -0.504 55.578 56.100 -0.031 0.000 0.959 161 R CB -0.726 29.559 30.300 -0.023 0.000 1.075 161 R HN 0.437 nan 8.270 nan 0.000 0.480 162 V N 2.838 122.725 119.914 -0.045 0.000 2.435 162 V HA 0.364 4.445 4.120 -0.064 0.000 0.290 162 V C 0.570 176.640 176.094 -0.041 0.000 1.030 162 V CA -0.685 61.587 62.300 -0.046 0.000 0.881 162 V CB 2.126 33.907 31.823 -0.070 0.000 0.983 162 V HN 0.910 nan 8.190 nan 0.000 0.445 163 T N 6.914 121.451 114.554 -0.029 0.000 2.870 163 T HA 0.419 4.731 4.350 -0.064 0.000 0.300 163 T C -0.131 174.559 174.700 -0.017 0.000 0.989 163 T CA 0.086 62.173 62.100 -0.022 0.000 1.139 163 T CB 0.064 68.920 68.868 -0.019 0.000 0.920 163 T HN 0.334 nan 8.240 nan 0.000 0.537 164 L N 2.248 123.466 121.223 -0.008 0.000 2.331 164 L HA 0.619 4.920 4.340 -0.064 0.000 0.275 164 L C 1.211 178.081 176.870 -0.001 0.000 1.022 164 L CA -1.224 53.625 54.840 0.015 0.000 0.812 164 L CB 1.261 43.346 42.059 0.042 0.000 1.257 164 L HN 0.721 nan 8.230 nan 0.000 0.435 165 G N 0.123 108.923 108.800 -0.001 0.000 2.636 165 G HA2 0.176 4.098 3.960 -0.064 0.000 0.246 165 G HA3 0.176 4.098 3.960 -0.064 0.000 0.246 165 G C 0.024 174.908 174.900 -0.027 0.000 1.216 165 G CA -0.216 44.872 45.100 -0.019 0.000 0.854 165 G HN 0.529 nan 8.290 nan 0.000 0.572 166 T N -0.674 113.860 114.554 -0.033 0.000 2.946 166 T HA 0.364 4.675 4.350 -0.064 0.000 0.312 166 T C 1.658 176.330 174.700 -0.046 0.000 1.066 166 T CA 1.889 63.967 62.100 -0.038 0.000 1.138 166 T CB -0.131 68.716 68.868 -0.035 0.000 1.014 166 T HN 2.062 nan 8.240 nan 0.000 0.544 167 G N 4.036 112.807 108.800 -0.049 0.000 2.148 167 G HA2 -0.225 3.696 3.960 -0.064 0.000 0.254 167 G HA3 -0.225 3.696 3.960 -0.064 0.000 0.254 167 G C 0.067 174.920 174.900 -0.078 0.000 0.981 167 G CA 0.349 45.416 45.100 -0.055 0.000 0.670 167 G HN 0.861 nan 8.290 nan 0.000 0.528 168 R N 0.121 120.572 120.500 -0.082 0.000 2.599 168 R HA 0.633 4.934 4.340 -0.064 0.000 0.295 168 R C 0.067 176.297 176.300 -0.116 0.000 0.963 168 R CA -0.662 55.374 56.100 -0.106 0.000 0.883 168 R CB 1.419 31.694 30.300 -0.041 0.000 1.171 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.411 122.080 119.800 -0.218 0.000 2.456 169 Q HA 0.631 4.933 4.340 -0.064 0.000 0.283 169 Q C -1.488 174.374 176.000 -0.231 0.000 1.084 169 Q CA -1.097 54.532 55.803 -0.289 0.000 0.801 169 Q CB 2.546 30.968 28.738 -0.525 0.000 1.434 169 Q HN 0.474 nan 8.270 nan 0.000 0.419 170 L N 0.740 121.889 121.223 -0.124 0.000 2.408 170 L HA 0.678 4.979 4.340 -0.064 0.000 0.268 170 L C -1.411 175.448 176.870 -0.017 0.000 0.986 170 L CA -0.298 54.544 54.840 0.003 0.000 0.820 170 L CB 2.510 44.584 42.059 0.026 0.000 1.303 170 L HN 0.822 nan 8.230 nan 0.000 0.411 171 S N 2.710 118.423 115.700 0.022 0.000 2.532 171 S HA 0.646 5.078 4.470 -0.064 0.000 0.301 171 S C -0.854 173.713 174.600 -0.056 0.000 1.083 171 S CA -0.560 57.664 58.200 0.040 0.000 1.025 171 S CB 2.113 65.411 63.200 0.163 0.000 1.056 171 S HN 0.374 nan 8.310 nan 0.000 0.494 172 V N 3.751 123.622 119.914 -0.071 0.000 2.394 172 V HA 0.431 4.512 4.120 -0.064 0.000 0.282 172 V C -0.666 175.317 176.094 -0.184 0.000 1.031 172 V CA -0.519 61.704 62.300 -0.128 0.000 0.881 172 V CB 0.852 32.630 31.823 -0.076 0.000 0.982 172 V HN 0.673 nan 8.190 nan 0.000 0.451 173 L N 4.545 125.560 121.223 -0.346 0.000 2.294 173 L HA 0.538 4.840 4.340 -0.064 0.000 0.283 173 L C 0.228 176.983 176.870 -0.192 0.000 1.015 173 L CA -0.279 54.317 54.840 -0.406 0.000 0.831 173 L CB 1.540 42.967 42.059 -1.053 0.000 1.217 173 L HN 0.619 nan 8.230 nan 0.000 0.420 174 E N 3.096 123.270 120.200 -0.043 0.000 2.316 174 E HA 0.346 4.658 4.350 -0.064 0.000 0.275 174 E C -0.672 175.987 176.600 0.098 0.000 1.029 174 E CA -0.570 55.845 56.400 0.026 0.000 0.871 174 E CB 1.450 31.171 29.700 0.034 0.000 1.022 174 E HN 0.447 nan 8.360 nan 0.000 0.418 175 V N 1.772 121.759 119.914 0.122 0.000 2.732 175 V HA 0.791 4.873 4.120 -0.064 0.000 0.310 175 V C 0.512 176.675 176.094 0.116 0.000 1.053 175 V CA -0.356 62.044 62.300 0.167 0.000 0.957 175 V CB 1.459 33.409 31.823 0.212 0.000 1.018 175 V HN 0.683 nan 8.190 nan 0.000 0.452 181 W N 4.628 125.917 121.300 -0.018 0.000 2.421 181 W HA -0.113 4.508 4.660 -0.064 0.000 0.270 181 W C 0.188 176.680 176.519 -0.046 0.000 1.233 181 W CA 0.772 58.095 57.345 -0.036 0.000 1.226 181 W CB -0.215 29.223 29.460 -0.037 0.000 1.121 181 W HN 0.547 nan 8.180 nan 0.000 0.579 182 Q N 1.208 120.359 119.800 -1.082 0.000 2.079 182 Q HA -0.142 4.160 4.340 -0.064 0.000 0.200 182 Q C 1.829 177.587 176.000 -0.404 0.000 0.974 182 Q CA 2.251 57.473 55.803 -0.967 0.000 0.840 182 Q CB -0.418 27.771 28.738 -0.915 0.000 0.898 182 Q HN 0.171 nan 8.270 nan 0.000 0.430 183 D N -0.579 119.654 120.400 -0.277 0.000 2.194 183 D HA -0.072 4.530 4.640 -0.064 0.000 0.204 183 D C 1.851 178.077 176.300 -0.124 0.000 0.964 183 D CA 0.640 54.546 54.000 -0.157 0.000 0.846 183 D CB 0.056 40.790 40.800 -0.110 0.000 0.962 183 D HN 0.057 nan 8.370 nan 0.000 0.490 184 V N 0.883 120.739 119.914 -0.097 0.000 2.332 184 V HA -0.230 3.851 4.120 -0.064 0.000 0.248 184 V C 2.625 178.668 176.094 -0.086 0.000 1.055 184 V CA 1.862 64.127 62.300 -0.059 0.000 1.038 184 V CB -0.512 31.321 31.823 0.018 0.000 0.651 184 V HN 0.191 nan 8.190 nan 0.000 0.450 185 S N -0.962 114.699 115.700 -0.064 0.000 2.382 185 S HA -0.141 4.291 4.470 -0.064 0.000 0.228 185 S C 1.835 176.390 174.600 -0.075 0.000 1.027 185 S CA 1.643 59.815 58.200 -0.047 0.000 0.991 185 S CB -0.238 62.984 63.200 0.036 0.000 0.823 185 S HN 0.542 nan 8.310 nan 0.000 0.469 186 M N 0.413 119.949 119.600 -0.107 0.000 2.556 186 M HA 0.144 4.586 4.480 -0.064 0.000 0.245 186 M C 2.080 178.268 176.300 -0.187 0.000 1.128 186 M CA 0.139 55.374 55.300 -0.107 0.000 1.069 186 M CB -0.104 32.471 32.600 -0.042 0.000 1.469 186 M HN 0.299 nan 8.290 nan 0.000 0.494 187 R N 1.329 121.705 120.500 -0.207 0.000 2.094 187 R HA -0.220 4.081 4.340 -0.064 0.000 0.239 187 R C 2.243 178.304 176.300 -0.399 0.000 1.137 187 R CA 2.138 58.085 56.100 -0.256 0.000 0.943 187 R CB -0.242 29.929 30.300 -0.215 0.000 0.850 187 R HN 0.273 nan 8.270 nan 0.000 0.433 188 R N -0.171 119.979 120.500 -0.583 0.000 2.080 188 R HA -0.160 4.142 4.340 -0.064 0.000 0.236 188 R C 2.276 178.395 176.300 -0.301 0.000 1.137 188 R CA 2.192 57.832 56.100 -0.767 0.000 0.943 188 R CB -0.189 29.713 30.300 -0.663 0.000 0.846 188 R HN 0.249 nan 8.270 nan 0.000 0.431 189 M N 0.744 120.219 119.600 -0.209 0.000 2.132 189 M HA -0.133 4.308 4.480 -0.064 0.000 0.263 189 M C 2.209 178.387 176.300 -0.203 0.000 1.065 189 M CA 1.601 56.822 55.300 -0.131 0.000 1.122 189 M CB -1.074 31.459 32.600 -0.111 0.000 1.365 189 M HN 0.377 nan 8.290 nan 0.000 0.411 190 E N 0.486 120.451 120.200 -0.391 0.000 2.051 190 E HA -0.176 4.136 4.350 -0.064 0.000 0.192 190 E C 2.017 178.447 176.600 -0.283 0.000 0.991 190 E CA 1.188 57.208 56.400 -0.633 0.000 0.799 190 E CB 0.013 29.204 29.700 -0.848 0.000 0.748 190 E HN 0.461 nan 8.360 nan 0.000 0.449 191 M N 0.280 119.782 119.600 -0.164 0.000 2.175 191 M HA -0.110 4.331 4.480 -0.064 0.000 0.264 191 M C 2.402 178.733 176.300 0.052 0.000 1.063 191 M CA 1.154 56.449 55.300 -0.009 0.000 1.119 191 M CB -0.253 32.325 32.600 -0.038 0.000 1.377 191 M HN 0.184 nan 8.290 nan 0.000 0.415 192 I N -0.506 120.070 120.570 0.009 0.000 2.315 192 I HA -0.252 3.880 4.170 -0.064 0.000 0.248 192 I C 2.780 178.979 176.117 0.137 0.000 1.117 192 I CA 1.093 62.495 61.300 0.170 0.000 1.404 192 I CB -0.416 37.705 38.000 0.202 0.000 1.071 192 I HN 0.312 nan 8.210 nan 0.000 0.419 193 S N 0.735 116.452 115.700 0.028 0.000 2.348 193 S HA -0.269 4.162 4.470 -0.064 0.000 0.221 193 S C 1.937 176.508 174.600 -0.048 0.000 1.033 193 S CA 2.059 60.254 58.200 -0.007 0.000 1.010 193 S CB -0.318 62.860 63.200 -0.036 0.000 0.891 193 S HN 0.468 nan 8.310 nan 0.000 0.442 194 D N 0.104 120.456 120.400 -0.080 0.000 2.106 194 D HA -0.133 4.468 4.640 -0.064 0.000 0.191 194 D C 1.650 177.758 176.300 -0.319 0.000 0.997 194 D CA 1.603 55.490 54.000 -0.189 0.000 0.834 194 D CB -0.597 40.084 40.800 -0.198 0.000 0.956 194 D HN 0.507 nan 8.370 nan 0.000 0.448 195 F N 0.659 120.428 119.950 -0.302 0.000 2.325 195 F HA -0.061 4.428 4.527 -0.064 0.000 0.299 195 F C 2.755 178.017 175.800 -0.897 0.000 1.090 195 F CA 1.169 58.747 58.000 -0.704 0.000 1.392 195 F CB -0.377 38.020 39.000 -1.004 0.000 1.053 195 F HN 0.024 nan 8.300 nan 0.000 0.521 196 S N -0.567 114.986 115.700 -0.245 0.000 2.442 196 S HA -0.148 4.284 4.470 -0.064 0.000 0.236 196 S C 1.666 176.249 174.600 -0.029 0.000 1.007 196 S CA 1.184 59.419 58.200 0.059 0.000 0.965 196 S CB -0.285 63.035 63.200 0.199 0.000 0.773 196 S HN 0.355 nan 8.310 nan 0.000 0.504 197 E N 0.893 121.026 120.200 -0.111 0.000 2.340 197 E HA 0.164 4.476 4.350 -0.064 0.000 0.194 197 E C 1.135 177.660 176.600 -0.125 0.000 0.996 197 E CA 0.776 57.119 56.400 -0.095 0.000 0.869 197 E CB 0.281 29.921 29.700 -0.100 0.000 0.835 197 E HN 0.675 nan 8.360 nan 0.000 0.493 198 R N 0.100 120.476 120.500 -0.207 0.000 2.924 198 R HA 0.578 4.879 4.340 -0.064 0.000 0.233 198 R C -0.167 175.980 176.300 -0.254 0.000 1.685 198 R CA 0.201 56.170 56.100 -0.218 0.000 1.462 198 R CB -0.729 29.410 30.300 -0.268 0.000 1.542 198 R HN 0.105 nan 8.270 nan 0.000 0.667 199 R N 1.077 121.489 120.500 -0.146 0.000 2.921 199 R HA 0.518 4.820 4.340 -0.064 0.000 0.269 199 R C 0.501 176.841 176.300 0.066 0.000 1.696 199 R CA -0.348 55.712 56.100 -0.067 0.000 1.161 199 R CB -1.202 29.087 30.300 -0.019 0.000 1.337 199 R HN 0.586 nan 8.270 nan 0.000 0.496 200 F N 1.147 121.044 119.950 -0.089 0.000 2.141 200 F HA -0.352 4.136 4.527 -0.064 0.000 0.300 200 F C 2.430 178.209 175.800 -0.035 0.000 1.079 200 F CA 1.795 59.715 58.000 -0.133 0.000 1.264 200 F CB -0.109 38.796 39.000 -0.158 0.000 1.011 200 F HN 0.603 nan 8.300 nan 0.000 0.487 201 L N 0.219 121.539 121.223 0.160 0.000 2.187 201 L HA -0.160 4.142 4.340 -0.064 0.000 0.213 201 L C 1.976 178.887 176.870 0.069 0.000 1.100 201 L CA 2.079 56.970 54.840 0.086 0.000 0.765 201 L CB -1.563 40.522 42.059 0.043 0.000 0.904 201 L HN 0.054 nan 8.230 nan 0.000 0.437 202 S N -2.163 113.584 115.700 0.079 0.000 2.548 202 S HA 0.152 4.584 4.470 -0.064 0.000 0.215 202 S C 1.503 176.164 174.600 0.102 0.000 0.976 202 S CA 0.219 58.463 58.200 0.073 0.000 0.908 202 S CB -0.230 63.006 63.200 0.061 0.000 0.781 202 S HN 0.678 nan 8.310 nan 0.000 0.519 203 E N 0.715 120.999 120.200 0.140 0.000 2.399 203 E HA 0.211 4.523 4.350 -0.064 0.000 0.205 203 E C 0.395 177.102 176.600 0.178 0.000 0.906 203 E CA 0.382 56.893 56.400 0.186 0.000 0.998 203 E CB 1.318 31.169 29.700 0.252 0.000 1.002 203 E HN 0.516 nan 8.360 nan 0.000 0.501 204 V N -1.947 118.051 119.914 0.141 0.000 3.160 204 V HA 0.364 4.446 4.120 -0.064 0.000 0.310 204 V C -0.373 175.753 176.094 0.052 0.000 1.181 204 V CA -0.827 61.542 62.300 0.115 0.000 1.047 204 V CB 2.219 34.116 31.823 0.123 0.000 1.068 204 V HN -0.193 nan 8.190 nan 0.000 0.441 205 D N -0.491 119.930 120.400 0.035 0.000 2.324 205 D HA 0.201 4.803 4.640 -0.064 0.000 0.212 205 D C -0.460 175.595 176.300 -0.409 0.000 0.984 205 D CA 1.500 55.413 54.000 -0.144 0.000 0.885 205 D CB 0.501 41.253 40.800 -0.080 0.000 0.996 205 D HN 0.645 nan 8.370 nan 0.000 0.505 206 Y N -0.190 120.150 120.300 0.067 0.000 2.545 206 Y HA 0.508 5.020 4.550 -0.064 0.000 0.348 206 Y C -0.250 175.681 175.900 0.051 0.000 1.002 206 Y CA -0.856 57.288 58.100 0.073 0.000 1.039 206 Y CB 2.194 40.697 38.460 0.071 0.000 1.271 206 Y HN -0.346 nan 8.280 nan 0.000 0.467 207 L N 2.856 124.200 121.223 0.202 0.000 2.365 207 L HA 0.777 5.078 4.340 -0.064 0.000 0.273 207 L C -1.272 175.667 176.870 0.115 0.000 1.000 207 L CA -1.062 53.826 54.840 0.079 0.000 0.819 207 L CB 1.973 44.026 42.059 -0.009 0.000 1.284 207 L HN 0.342 nan 8.230 nan 0.000 0.418 208 V N 1.537 121.509 119.914 0.098 0.000 2.588 208 V HA 0.447 4.529 4.120 -0.064 0.000 0.304 208 V C -0.328 175.712 176.094 -0.089 0.000 1.042 208 V CA -0.515 61.861 62.300 0.127 0.000 0.877 208 V CB 1.992 34.038 31.823 0.371 0.000 0.996 208 V HN 0.755 nan 8.190 nan 0.000 0.425 209 S N 4.152 119.650 115.700 -0.337 0.000 2.478 209 S HA 0.870 5.301 4.470 -0.064 0.000 0.312 209 S C -0.739 173.665 174.600 -0.327 0.000 1.094 209 S CA -0.393 57.557 58.200 -0.416 0.000 1.081 209 S CB 1.289 63.933 63.200 -0.926 0.000 1.007 209 S HN 1.157 nan 8.310 nan 0.000 0.475 210 V N 1.530 121.357 119.914 -0.144 0.000 3.181 210 V HA 0.701 4.783 4.120 -0.064 0.000 0.308 210 V C -0.953 175.157 176.094 0.028 0.000 1.214 210 V CA -1.142 61.127 62.300 -0.053 0.000 1.053 210 V CB 1.530 33.300 31.823 -0.087 0.000 1.069 210 V HN 0.652 nan 8.190 nan 0.000 0.441 211 D N 0.238 120.675 120.400 0.062 0.000 2.344 211 D HA 0.421 5.022 4.640 -0.064 0.000 0.244 211 D C 0.569 176.825 176.300 -0.073 0.000 1.134 211 D CA 0.102 54.085 54.000 -0.029 0.000 0.930 211 D CB 2.049 42.807 40.800 -0.070 0.000 1.175 211 D HN 0.491 nan 8.370 nan 0.000 0.437 212 V N 0.890 120.702 119.914 -0.169 0.000 3.307 212 V HA -0.058 4.024 4.120 -0.064 0.000 0.253 212 V C 0.099 176.132 176.094 -0.101 0.000 1.149 212 V CA 0.488 62.623 62.300 -0.275 0.000 1.112 212 V CB -0.133 31.586 31.823 -0.175 0.000 0.777 212 V HN 0.522 nan 8.190 nan 0.000 0.464 213 D N 1.299 121.507 120.400 -0.319 0.000 2.801 213 D HA 0.199 4.801 4.640 -0.064 0.000 0.232 213 D C 0.004 176.026 176.300 -0.465 0.000 1.128 213 D CA 0.185 53.671 54.000 -0.858 0.000 1.003 213 D CB 0.001 40.071 40.800 -1.216 0.000 1.110 213 D HN 0.240 nan 8.370 nan 0.000 0.477 214 M N 0.686 120.159 119.600 -0.211 0.000 2.644 214 M HA 0.357 4.798 4.480 -0.064 0.000 0.273 214 M C -0.846 175.371 176.300 -0.137 0.000 1.253 214 M CA -0.510 54.565 55.300 -0.375 0.000 0.852 214 M CB 2.540 34.632 32.600 -0.847 0.000 1.708 214 M HN 0.252 nan 8.290 nan 0.000 0.471 215 E N 0.415 120.459 120.200 -0.260 0.000 2.356 215 E HA 0.675 4.986 4.350 -0.064 0.000 0.275 215 E C -1.753 174.825 176.600 -0.037 0.000 0.904 215 E CA -0.681 55.694 56.400 -0.041 0.000 0.757 215 E CB 1.899 31.628 29.700 0.049 0.000 1.232 215 E HN 0.324 nan 8.360 nan 0.000 0.442 216 F N 1.480 121.534 119.950 0.174 0.000 2.427 216 F HA 0.369 4.858 4.527 -0.062 0.000 0.352 216 F C 1.585 177.367 175.800 -0.030 0.000 1.100 216 F CA -0.362 57.728 58.000 0.151 0.000 1.191 216 F CB 1.068 40.143 39.000 0.125 0.000 1.128 216 F HN 0.432 nan 8.300 nan 0.000 0.533 217 R N 0.353 120.802 120.500 -0.084 0.000 2.394 217 R HA 0.163 4.465 4.340 -0.064 0.000 0.220 217 R C -0.418 175.499 176.300 -0.639 0.000 0.887 217 R CA 0.101 56.039 56.100 -0.271 0.000 1.034 217 R CB 0.547 30.758 30.300 -0.147 0.000 1.179 217 R HN 0.594 nan 8.270 nan 0.000 0.561 218 D N -0.980 119.033 120.400 -0.645 0.000 2.768 218 D HA 0.036 4.638 4.640 -0.064 0.000 0.327 218 D C -1.400 174.845 176.300 -0.091 0.000 1.302 218 D CA -0.758 53.003 54.000 -0.398 0.000 0.897 218 D CB 1.049 41.771 40.800 -0.130 0.000 1.420 218 D HN -0.032 nan 8.370 nan 0.000 0.494 219 H N -0.146 118.952 119.070 0.046 0.000 3.070 219 H HA 0.376 4.893 4.556 -0.065 0.000 0.313 219 H C -0.878 174.521 175.328 0.117 0.000 0.997 219 H CA 0.635 56.763 56.048 0.133 0.000 1.438 219 H CB 0.290 30.133 29.762 0.135 0.000 1.455 219 H HN -0.081 nan 8.280 nan 0.000 0.575 220 V N 6.194 125.916 119.914 -0.319 0.000 2.419 220 V HA 0.532 4.614 4.120 -0.064 0.000 0.287 220 V C 0.590 176.335 176.094 -0.582 0.000 1.017 220 V CA 0.225 62.458 62.300 -0.111 0.000 0.844 220 V CB 1.193 33.230 31.823 0.357 0.000 1.011 220 V HN 1.062 nan 8.190 nan 0.000 0.429 221 G N 2.258 110.674 108.800 -0.640 0.000 3.085 221 G HA2 0.504 4.426 3.960 -0.064 0.000 0.264 221 G HA3 0.504 4.426 3.960 -0.064 0.000 0.264 221 G C 0.805 175.343 174.900 -0.603 0.000 1.206 221 G CA 0.269 44.967 45.100 -0.669 0.000 0.809 221 G HN 0.821 nan 8.290 nan 0.000 0.592 222 V N -0.321 119.207 119.914 -0.643 0.000 3.078 222 V HA -0.009 4.073 4.120 -0.064 0.000 0.265 222 V C 2.326 177.886 176.094 -0.890 0.000 1.122 222 V CA 2.251 63.937 62.300 -1.025 0.000 1.141 222 V CB -0.536 30.492 31.823 -1.323 0.000 0.735 222 V HN 0.744 nan 8.190 nan 0.000 0.498 223 E N 3.105 122.923 120.200 -0.636 0.000 2.233 223 E HA -0.298 4.013 4.350 -0.064 0.000 0.199 223 E C 1.966 178.144 176.600 -0.704 0.000 1.004 223 E CA 2.530 58.502 56.400 -0.714 0.000 0.819 223 E CB -0.807 28.088 29.700 -1.342 0.000 0.738 223 E HN 0.897 nan 8.360 nan 0.000 0.478 224 I N -1.633 118.461 120.570 -0.793 0.000 3.226 224 I HA 0.143 4.274 4.170 -0.064 0.000 0.277 224 I C 0.950 176.553 176.117 -0.857 0.000 1.243 224 I CA -0.222 60.498 61.300 -0.967 0.000 1.459 224 I CB -0.098 37.183 38.000 -1.198 0.000 1.093 224 I HN -0.156 nan 8.210 nan 0.000 0.453 225 L N 1.974 122.728 121.223 -0.782 0.000 2.380 225 L HA 0.434 4.736 4.340 -0.064 0.000 0.273 225 L C 0.247 176.953 176.870 -0.274 0.000 1.138 225 L CA 0.335 54.737 54.840 -0.730 0.000 0.832 225 L CB 0.978 42.200 42.059 -1.394 0.000 1.124 225 L HN 0.248 nan 8.230 nan 0.000 0.454 226 T N 1.857 116.424 114.554 0.023 0.000 2.717 226 T HA 0.228 4.540 4.350 -0.064 0.000 0.315 226 T C -2.389 172.561 174.700 0.417 0.000 1.746 226 T CA -0.674 61.575 62.100 0.248 0.000 1.001 226 T CB 1.379 70.341 68.868 0.157 0.000 1.673 226 T HN 0.184 nan 8.240 nan 0.000 0.498 227 P HA 0.154 nan 4.420 nan 0.000 0.215 227 P C -0.296 177.145 177.300 0.235 0.000 1.153 227 P CA 0.703 63.961 63.100 0.263 0.000 0.853 227 P CB 0.177 31.985 31.700 0.180 0.000 0.788 228 L N -1.149 120.212 121.223 0.230 0.000 2.505 228 L HA 0.505 4.807 4.340 -0.064 0.000 0.266 228 L C -1.475 175.519 176.870 0.206 0.000 0.954 228 L CA -1.294 53.642 54.840 0.160 0.000 0.852 228 L CB 1.013 43.150 42.059 0.129 0.000 1.282 228 L HN -0.138 nan 8.230 nan 0.000 0.403 229 F N 2.281 122.275 119.950 0.074 0.000 2.588 229 F HA 1.031 5.518 4.527 -0.067 0.000 0.314 229 F C -0.017 175.776 175.800 -0.012 0.000 1.069 229 F CA -0.422 57.579 58.000 0.002 0.000 0.931 229 F CB 1.654 40.601 39.000 -0.089 0.000 1.260 229 F HN 0.641 nan 8.300 nan 0.000 0.465 230 G N 0.098 108.948 108.800 0.085 0.000 2.818 230 G HA2 0.637 4.558 3.960 -0.064 0.000 0.286 230 G HA3 0.637 4.558 3.960 -0.064 0.000 0.286 230 G C -1.819 173.229 174.900 0.248 0.000 1.364 230 G CA -1.124 43.994 45.100 0.031 0.000 0.938 230 G HN 0.763 nan 8.290 nan 0.000 0.490 231 T N 0.807 115.542 114.554 0.303 0.000 2.861 231 T HA 0.422 4.734 4.350 -0.064 0.000 0.287 231 T C 0.052 174.885 174.700 0.221 0.000 1.003 231 T CA -0.361 61.833 62.100 0.156 0.000 0.977 231 T CB 1.384 70.304 68.868 0.087 0.000 0.996 231 T HN 0.364 nan 8.240 nan 0.000 0.448 232 L N 3.947 125.212 121.223 0.069 0.000 2.477 232 L HA 0.125 4.427 4.340 -0.064 0.000 0.272 232 L C 1.116 178.130 176.870 0.239 0.000 1.157 232 L CA -0.497 54.397 54.840 0.089 0.000 0.889 232 L CB -0.020 42.040 42.059 0.001 0.000 1.158 232 L HN 0.630 nan 8.230 nan 0.000 0.473 233 H N 7.458 126.664 119.070 0.227 0.000 3.125 233 H HA 0.002 4.522 4.556 -0.060 0.000 0.310 233 H C -1.606 173.931 175.328 0.348 0.000 0.980 233 H CA -1.488 54.748 56.048 0.313 0.000 1.422 233 H CB 1.266 31.332 29.762 0.507 0.000 1.432 233 H HN 0.407 nan 8.280 nan 0.000 0.577 234 P HA -0.063 nan 4.420 nan 0.000 0.226 234 P C 0.994 178.508 177.300 0.357 0.000 1.153 234 P CA 0.653 63.988 63.100 0.391 0.000 0.777 234 P CB 0.472 32.118 31.700 -0.091 0.000 0.794 235 S N -1.432 114.455 115.700 0.312 0.000 2.528 235 S HA 0.147 4.579 4.470 -0.064 0.000 0.219 235 S C 0.941 175.181 174.600 -0.600 0.000 0.985 235 S CA 0.492 58.525 58.200 -0.278 0.000 0.914 235 S CB -0.490 62.380 63.200 -0.551 0.000 0.776 235 S HN 0.161 nan 8.310 nan 0.000 0.526 236 F N -0.404 119.611 119.950 0.109 0.000 2.746 236 F HA 0.245 4.730 4.527 -0.069 0.000 0.320 236 F C 1.385 177.308 175.800 0.205 0.000 1.097 236 F CA -1.014 57.022 58.000 0.059 0.000 1.195 236 F CB -0.198 38.754 39.000 -0.080 0.000 1.056 236 F HN 0.247 nan 8.300 nan 0.000 0.562 237 Y N -0.913 119.603 120.300 0.359 0.000 2.333 237 Y HA 0.115 4.683 4.550 0.030 0.000 0.290 237 Y C 1.977 178.093 175.900 0.360 0.000 1.144 237 Y CA 1.153 59.471 58.100 0.364 0.000 1.228 237 Y CB -1.219 37.442 38.460 0.335 0.000 0.985 237 Y HN -0.019 nan 8.280 nan 0.000 0.542 238 G N 0.036 108.625 108.800 -0.352 0.000 2.985 238 G HA2 0.105 4.027 3.960 -0.064 0.000 0.209 238 G HA3 0.105 4.027 3.960 -0.064 0.000 0.209 238 G C 0.043 174.940 174.900 -0.005 0.000 1.165 238 G CA 0.024 45.010 45.100 -0.190 0.000 0.776 238 G HN 0.307 nan 8.290 nan 0.000 0.541 239 S N 0.400 116.173 115.700 0.121 0.000 2.616 239 S HA 0.507 4.939 4.470 -0.064 0.000 0.277 239 S C 0.431 174.982 174.600 -0.081 0.000 1.234 239 S CA -0.582 57.663 58.200 0.076 0.000 1.028 239 S CB 1.623 64.965 63.200 0.237 0.000 0.988 239 S HN 0.251 nan 8.310 nan 0.000 0.522 240 S N 1.509 117.085 115.700 -0.207 0.000 2.593 240 S HA 0.088 4.519 4.470 -0.064 0.000 0.269 240 S C 1.598 175.698 174.600 -0.833 0.000 1.334 240 S CA -0.766 57.219 58.200 -0.359 0.000 1.015 240 S CB 0.425 63.492 63.200 -0.222 0.000 0.912 240 S HN 0.772 nan 8.310 nan 0.000 0.541 241 R N 1.312 121.259 120.500 -0.922 0.000 2.120 241 R HA -0.106 4.196 4.340 -0.064 0.000 0.234 241 R C 1.254 177.136 176.300 -0.696 0.000 1.123 241 R CA 1.343 56.686 56.100 -1.261 0.000 0.975 241 R CB -0.462 29.562 30.300 -0.460 0.000 0.866 241 R HN 0.475 nan 8.270 nan 0.000 0.446 242 E N 1.584 121.555 120.200 -0.381 0.000 2.130 242 E HA -0.150 4.162 4.350 -0.064 0.000 0.196 242 E C 2.038 178.517 176.600 -0.202 0.000 0.998 242 E CA 1.783 58.059 56.400 -0.206 0.000 0.806 242 E CB -0.254 29.369 29.700 -0.128 0.000 0.738 242 E HN 0.537 nan 8.360 nan 0.000 0.459 243 A N 0.206 122.874 122.820 -0.253 0.000 2.119 243 A HA 0.004 4.286 4.320 -0.064 0.000 0.217 243 A C 0.507 178.027 177.584 -0.106 0.000 1.153 243 A CA -0.018 51.951 52.037 -0.112 0.000 0.692 243 A CB -0.510 18.470 19.000 -0.032 0.000 0.799 243 A HN 0.185 nan 8.150 nan 0.000 0.458 244 F N 1.193 120.886 119.950 -0.429 0.000 2.578 244 F HA 0.061 4.545 4.527 -0.072 0.000 0.376 244 F C 1.517 176.783 175.800 -0.890 0.000 1.085 244 F CA 0.233 57.650 58.000 -0.972 0.000 1.260 244 F CB 0.685 38.968 39.000 -1.196 0.000 1.095 244 F HN 0.155 nan 8.300 nan 0.000 0.573 245 T N 1.353 115.271 114.554 -1.060 0.000 3.624 245 T HA 0.142 4.453 4.350 -0.064 0.000 0.231 245 T C -0.028 174.689 174.700 0.028 0.000 0.865 245 T CA -0.343 61.506 62.100 -0.419 0.000 0.926 245 T CB -1.277 67.404 68.868 -0.311 0.000 1.189 245 T HN 0.359 nan 8.240 nan 0.000 0.640 246 Y N 1.051 121.415 120.300 0.106 0.000 2.652 246 Y HA 0.118 4.640 4.550 -0.046 0.000 0.344 246 Y C 1.196 177.185 175.900 0.149 0.000 1.254 246 Y CA -1.115 57.108 58.100 0.205 0.000 1.480 246 Y CB 0.438 38.982 38.460 0.141 0.000 1.345 246 Y HN 0.281 nan 8.280 nan 0.000 0.617 247 E N 2.045 122.422 120.200 0.295 0.000 2.415 247 E HA -0.034 4.278 4.350 -0.064 0.000 0.260 247 E C -0.009 176.728 176.600 0.228 0.000 1.016 247 E CA 0.060 56.567 56.400 0.178 0.000 0.924 247 E CB 0.493 30.234 29.700 0.069 0.000 0.961 247 E HN 0.374 nan 8.360 nan 0.000 0.459 248 R N 3.742 124.378 120.500 0.228 0.000 2.362 248 R HA 0.195 4.497 4.340 -0.064 0.000 0.227 248 R C -0.102 176.383 176.300 0.309 0.000 0.905 248 R CA -0.000 56.284 56.100 0.308 0.000 1.067 248 R CB 0.051 30.471 30.300 0.200 0.000 1.078 248 R HN 0.396 nan 8.270 nan 0.000 0.516 249 R N 1.033 121.633 120.500 0.166 0.000 2.229 249 R HA 0.227 4.529 4.340 -0.064 0.000 0.328 249 R C -1.753 174.383 176.300 -0.273 0.000 1.009 249 R CA -1.746 54.323 56.100 -0.051 0.000 0.864 249 R CB 1.038 31.319 30.300 -0.031 0.000 1.085 249 R HN -0.192 nan 8.270 nan 0.000 0.453 250 P HA -0.135 nan 4.420 nan 0.000 0.228 250 P C 0.354 177.454 177.300 -0.333 0.000 1.151 250 P CA 0.960 63.492 63.100 -0.946 0.000 0.770 250 P CB 0.383 31.600 31.700 -0.806 0.000 0.786 251 Q N -1.188 118.495 119.800 -0.194 0.000 2.378 251 Q HA 0.037 4.339 4.340 -0.064 0.000 0.205 251 Q C 0.954 176.938 176.000 -0.026 0.000 0.954 251 Q CA 0.494 56.245 55.803 -0.085 0.000 0.901 251 Q CB -0.385 28.318 28.738 -0.058 0.000 0.981 251 Q HN 0.087 nan 8.270 nan 0.000 0.483 252 S N -0.055 115.641 115.700 -0.007 0.000 2.525 252 S HA 0.064 4.495 4.470 -0.064 0.000 0.278 252 S C 0.940 175.580 174.600 0.066 0.000 1.234 252 S CA -0.603 57.621 58.200 0.041 0.000 1.058 252 S CB 0.764 63.985 63.200 0.034 0.000 0.983 252 S HN 0.153 nan 8.310 nan 0.000 0.495 253 Q N 2.913 122.763 119.800 0.084 0.000 2.268 253 Q HA -0.169 4.133 4.340 -0.064 0.000 0.210 253 Q C 1.822 177.840 176.000 0.031 0.000 0.988 253 Q CA 1.693 57.554 55.803 0.098 0.000 0.883 253 Q CB -0.478 28.368 28.738 0.180 0.000 0.911 253 Q HN 0.822 nan 8.270 nan 0.000 0.430 254 A N -0.252 122.491 122.820 -0.128 0.000 2.251 254 A HA -0.027 4.255 4.320 -0.064 0.000 0.209 254 A C 0.351 177.887 177.584 -0.080 0.000 1.187 254 A CA -0.469 51.419 52.037 -0.248 0.000 0.823 254 A CB -0.416 18.212 19.000 -0.619 0.000 0.846 254 A HN 0.300 nan 8.150 nan 0.000 0.486 255 Y N 0.927 121.164 120.300 -0.104 0.000 2.805 255 Y HA 0.282 4.794 4.550 -0.063 0.000 0.331 255 Y C -0.312 175.532 175.900 -0.093 0.000 1.241 255 Y CA -0.160 57.899 58.100 -0.067 0.000 1.546 255 Y CB -0.109 38.328 38.460 -0.038 0.000 1.248 255 Y HN 0.221 nan 8.280 nan 0.000 0.559 256 I N 9.706 129.908 120.570 -0.613 0.000 2.418 256 I HA 0.327 4.459 4.170 -0.064 0.000 0.287 256 I C -2.192 173.451 176.117 -0.788 0.000 1.008 256 I CA -2.339 58.532 61.300 -0.716 0.000 1.104 256 I CB 1.930 39.526 38.000 -0.673 0.000 1.264 256 I HN 0.516 nan 8.210 nan 0.000 0.438 257 P HA 0.112 nan 4.420 nan 0.000 0.273 257 P C 0.031 177.277 177.300 -0.091 0.000 1.250 257 P CA -0.418 62.452 63.100 -0.383 0.000 0.793 257 P CB 0.583 32.171 31.700 -0.188 0.000 1.011 258 K N 1.031 121.438 120.400 0.012 0.000 2.147 258 K HA -0.124 4.158 4.320 -0.064 0.000 0.205 258 K C 0.744 177.357 176.600 0.021 0.000 1.049 258 K CA 1.628 57.940 56.287 0.041 0.000 0.936 258 K CB -0.984 31.543 32.500 0.044 0.000 0.722 258 K HN 0.530 nan 8.250 nan 0.000 0.446 259 D N 0.539 120.942 120.400 0.006 0.000 2.342 259 D HA 0.071 4.673 4.640 -0.064 0.000 0.221 259 D C -0.124 176.176 176.300 0.001 0.000 1.101 259 D CA -0.166 53.833 54.000 -0.001 0.000 0.837 259 D CB 0.057 40.854 40.800 -0.004 0.000 0.938 259 D HN 0.194 nan 8.370 nan 0.000 0.508 260 E N -0.489 119.716 120.200 0.009 0.000 2.299 260 E HA 0.682 4.994 4.350 -0.064 0.000 0.265 260 E C -0.398 176.276 176.600 0.123 0.000 0.911 260 E CA -1.196 55.208 56.400 0.007 0.000 0.789 260 E CB 2.133 31.784 29.700 -0.080 0.000 1.246 260 E HN 0.182 nan 8.360 nan 0.000 0.427 261 G N 1.536 110.407 108.800 0.118 0.000 2.634 261 G HA2 -0.073 3.849 3.960 -0.064 0.000 0.568 261 G HA3 -0.073 3.849 3.960 -0.064 0.000 0.568 261 G C -0.577 174.466 174.900 0.238 0.000 1.495 261 G CA -0.707 44.579 45.100 0.310 0.000 0.903 261 G HN 0.498 nan 8.290 nan 0.000 0.646 262 D N 0.303 120.806 120.400 0.172 0.000 2.320 262 D HA 0.243 4.845 4.640 -0.064 0.000 0.228 262 D C 0.670 176.763 176.300 -0.345 0.000 0.978 262 D CA 1.327 55.260 54.000 -0.113 0.000 0.905 262 D CB 0.323 41.147 40.800 0.041 0.000 1.051 262 D HN 0.346 nan 8.370 nan 0.000 0.471 263 F N -1.426 118.630 119.950 0.177 0.000 2.643 263 F HA 0.312 4.793 4.527 -0.077 0.000 0.314 263 F C -0.994 174.387 175.800 -0.698 0.000 1.096 263 F CA -1.344 56.505 58.000 -0.252 0.000 0.953 263 F CB 1.819 40.502 39.000 -0.529 0.000 1.345 263 F HN -0.297 nan 8.300 nan 0.000 0.468 264 Y N 2.089 121.814 120.300 -0.960 0.000 2.417 264 Y HA 0.468 4.985 4.550 -0.056 0.000 0.336 264 Y C -1.244 174.444 175.900 -0.353 0.000 0.961 264 Y CA -1.031 56.557 58.100 -0.854 0.000 1.215 264 Y CB 0.154 37.785 38.460 -1.381 0.000 1.120 264 Y HN 0.364 nan 8.280 nan 0.000 0.499 265 Y N 5.499 125.596 120.300 -0.338 0.000 2.320 265 Y HA 0.318 4.837 4.550 -0.052 0.000 0.324 265 Y C 0.374 176.170 175.900 -0.173 0.000 1.190 265 Y CA -0.769 57.257 58.100 -0.123 0.000 1.215 265 Y CB 1.051 39.485 38.460 -0.044 0.000 1.221 265 Y HN 0.536 nan 8.280 nan 0.000 0.486 266 M N 1.637 121.364 119.600 0.212 0.000 2.233 266 M HA 0.354 4.795 4.480 -0.064 0.000 0.355 266 M C 1.167 177.590 176.300 0.206 0.000 1.191 266 M CA 0.035 55.442 55.300 0.178 0.000 1.101 266 M CB 1.139 33.759 32.600 0.033 0.000 1.592 266 M HN 0.954 nan 8.290 nan 0.000 0.461 267 G N 2.219 111.130 108.800 0.184 0.000 2.559 267 G HA2 -0.070 3.852 3.960 -0.064 0.000 0.216 267 G HA3 -0.070 3.852 3.960 -0.064 0.000 0.216 267 G C 0.968 176.069 174.900 0.336 0.000 1.126 267 G CA 0.769 46.015 45.100 0.243 0.000 0.778 267 G HN 0.859 nan 8.290 nan 0.000 0.543 268 A N -0.644 122.326 122.820 0.251 0.000 2.235 268 A HA 0.506 4.788 4.320 -0.064 0.000 0.208 268 A C 0.343 178.128 177.584 0.335 0.000 1.172 268 A CA 0.019 52.185 52.037 0.215 0.000 0.786 268 A CB -0.203 18.859 19.000 0.102 0.000 0.804 268 A HN 0.435 nan 8.150 nan 0.000 0.479 269 F N 0.328 120.427 119.950 0.248 0.000 3.395 269 F HA 0.438 4.926 4.527 -0.064 0.000 0.382 269 F C -1.255 174.713 175.800 0.280 0.000 1.264 269 F CA -1.499 56.648 58.000 0.245 0.000 1.277 269 F CB 0.735 39.938 39.000 0.338 0.000 1.780 269 F HN 0.185 nan 8.300 nan 0.000 0.691 270 F N 2.759 122.925 119.950 0.361 0.000 2.692 270 F HA 1.047 5.534 4.527 -0.066 0.000 0.320 270 F C -0.330 175.138 175.800 -0.553 0.000 1.123 270 F CA -0.661 57.220 58.000 -0.198 0.000 0.961 270 F CB 1.632 40.507 39.000 -0.207 0.000 1.383 270 F HN 0.480 nan 8.300 nan 0.000 0.483 271 G N -0.984 107.142 108.800 -1.125 0.000 2.335 271 G HA2 0.657 4.579 3.960 -0.064 0.000 0.291 271 G HA3 0.657 4.579 3.960 -0.064 0.000 0.291 271 G C -0.860 173.722 174.900 -0.530 0.000 1.261 271 G CA 0.040 44.705 45.100 -0.726 0.000 0.871 271 G HN 2.108 nan 8.290 nan 0.000 0.491 272 G N -1.347 107.492 108.800 0.064 0.000 2.352 272 G HA2 0.604 4.526 3.960 -0.064 0.000 0.283 272 G HA3 0.604 4.526 3.960 -0.064 0.000 0.283 272 G C 0.100 175.206 174.900 0.343 0.000 1.308 272 G CA 0.814 46.076 45.100 0.271 0.000 0.892 272 G HN 2.161 nan 8.290 nan 0.000 0.504 273 S N -0.761 115.078 115.700 0.231 0.000 2.589 273 S HA 0.374 4.805 4.470 -0.064 0.000 0.265 273 S C 1.617 176.213 174.600 -0.006 0.000 1.342 273 S CA 0.260 58.432 58.200 -0.045 0.000 1.005 273 S CB 1.427 64.567 63.200 -0.101 0.000 0.909 273 S HN 1.384 nan 8.310 nan 0.000 0.555 274 V N 1.684 121.563 119.914 -0.059 0.000 2.287 274 V HA -0.233 3.849 4.120 -0.064 0.000 0.248 274 V C 2.948 179.055 176.094 0.023 0.000 1.053 274 V CA 2.444 64.752 62.300 0.014 0.000 1.027 274 V CB -1.252 30.583 31.823 0.021 0.000 0.646 274 V HN 1.013 nan 8.190 nan 0.000 0.447 275 Q N -0.447 119.353 119.800 0.000 0.000 2.061 275 Q HA -0.245 4.057 4.340 -0.064 0.000 0.204 275 Q C 2.282 178.291 176.000 0.015 0.000 0.984 275 Q CA 1.843 57.651 55.803 0.008 0.000 0.846 275 Q CB -0.080 28.659 28.738 0.002 0.000 0.902 275 Q HN 0.595 nan 8.270 nan 0.000 0.421 276 E N -0.286 119.931 120.200 0.028 0.000 2.150 276 E HA -0.123 4.189 4.350 -0.064 0.000 0.193 276 E C 2.093 178.697 176.600 0.008 0.000 0.985 276 E CA 0.928 57.350 56.400 0.037 0.000 0.814 276 E CB -0.032 29.712 29.700 0.073 0.000 0.752 276 E HN 0.266 nan 8.360 nan 0.000 0.466 277 V N 1.457 121.388 119.914 0.028 0.000 2.453 277 V HA -0.240 3.842 4.120 -0.064 0.000 0.247 277 V C 2.366 178.465 176.094 0.008 0.000 1.048 277 V CA 1.481 63.803 62.300 0.037 0.000 1.049 277 V CB -0.473 31.407 31.823 0.095 0.000 0.672 277 V HN 0.234 nan 8.190 nan 0.000 0.457 278 Q N -0.102 119.709 119.800 0.018 0.000 2.061 278 Q HA -0.243 4.058 4.340 -0.064 0.000 0.204 278 Q C 2.488 178.456 176.000 -0.054 0.000 0.984 278 Q CA 1.891 57.693 55.803 -0.001 0.000 0.846 278 Q CB -0.272 28.470 28.738 0.005 0.000 0.902 278 Q HN 0.592 nan 8.270 nan 0.000 0.421 279 R N 0.428 120.889 120.500 -0.065 0.000 2.073 279 R HA -0.124 4.177 4.340 -0.064 0.000 0.234 279 R C 2.439 178.574 176.300 -0.276 0.000 1.134 279 R CA 1.270 57.310 56.100 -0.099 0.000 0.952 279 R CB -0.527 29.756 30.300 -0.028 0.000 0.850 279 R HN 0.266 nan 8.270 nan 0.000 0.433 280 L N 1.051 121.996 121.223 -0.463 0.000 2.017 280 L HA -0.175 4.127 4.340 -0.064 0.000 0.208 280 L C 2.404 178.882 176.870 -0.653 0.000 1.073 280 L CA 2.083 56.279 54.840 -1.073 0.000 0.745 280 L CB -0.484 41.084 42.059 -0.819 0.000 0.894 280 L HN 0.348 nan 8.230 nan 0.000 0.432 281 T N -2.857 111.509 114.554 -0.313 0.000 2.904 281 T HA -0.209 4.103 4.350 -0.064 0.000 0.267 281 T C 1.970 176.603 174.700 -0.111 0.000 1.059 281 T CA 1.062 63.059 62.100 -0.172 0.000 1.137 281 T CB -0.408 68.439 68.868 -0.034 0.000 0.879 281 T HN 0.405 nan 8.240 nan 0.000 0.467 282 R N 1.602 122.042 120.500 -0.099 0.000 2.073 282 R HA 0.059 4.361 4.340 -0.064 0.000 0.234 282 R C 2.709 178.974 176.300 -0.059 0.000 1.134 282 R CA 1.441 57.518 56.100 -0.039 0.000 0.952 282 R CB -0.883 29.395 30.300 -0.038 0.000 0.850 282 R HN 0.425 nan 8.270 nan 0.000 0.433 283 A N 0.655 123.404 122.820 -0.118 0.000 1.865 283 A HA -0.213 4.069 4.320 -0.064 0.000 0.217 283 A C 2.532 180.079 177.584 -0.062 0.000 1.191 283 A CA 1.743 53.743 52.037 -0.061 0.000 0.623 283 A CB -1.113 17.919 19.000 0.054 0.000 0.826 283 A HN 0.635 nan 8.150 nan 0.000 0.444 284 C N -1.841 117.373 119.300 -0.143 0.000 2.429 284 C HA -0.076 4.346 4.460 -0.064 0.000 0.277 284 C C 2.665 177.577 174.990 -0.131 0.000 1.262 284 C CA 1.265 60.209 59.018 -0.125 0.000 1.733 284 C CB -1.521 26.114 27.740 -0.175 0.000 2.010 284 C HN 0.826 nan 8.230 nan 0.000 0.483 285 H N 0.989 119.951 119.070 -0.181 0.000 2.353 285 H HA -0.112 4.406 4.556 -0.064 0.000 0.300 285 H C 2.210 177.455 175.328 -0.139 0.000 1.090 285 H CA 1.897 57.847 56.048 -0.163 0.000 1.327 285 H CB -0.365 29.321 29.762 -0.127 0.000 1.383 285 H HN 0.536 nan 8.280 nan 0.000 0.508 286 Q N -0.543 119.104 119.800 -0.256 0.000 2.083 286 Q HA -0.024 4.277 4.340 -0.064 0.000 0.198 286 Q C 2.533 178.425 176.000 -0.180 0.000 0.969 286 Q CA 1.006 56.647 55.803 -0.271 0.000 0.838 286 Q CB -0.073 28.575 28.738 -0.150 0.000 0.900 286 Q HN 0.576 nan 8.270 nan 0.000 0.436 287 A N 0.918 123.673 122.820 -0.108 0.000 1.902 287 A HA -0.200 4.082 4.320 -0.064 0.000 0.217 287 A C 2.065 179.586 177.584 -0.105 0.000 1.181 287 A CA 1.405 53.421 52.037 -0.036 0.000 0.623 287 A CB -0.510 18.565 19.000 0.126 0.000 0.818 287 A HN 0.289 nan 8.150 nan 0.000 0.443 288 M N -1.352 118.051 119.600 -0.328 0.000 2.159 288 M HA -0.163 4.279 4.480 -0.064 0.000 0.263 288 M C 2.384 178.597 176.300 -0.146 0.000 1.063 288 M CA 1.699 56.808 55.300 -0.318 0.000 1.110 288 M CB -0.416 31.983 32.600 -0.335 0.000 1.374 288 M HN 0.436 nan 8.290 nan 0.000 0.411 289 M N -0.682 118.807 119.600 -0.184 0.000 2.117 289 M HA -0.179 4.263 4.480 -0.064 0.000 0.262 289 M C 2.131 178.371 176.300 -0.099 0.000 1.065 289 M CA 1.249 56.452 55.300 -0.162 0.000 1.114 289 M CB -0.385 32.063 32.600 -0.253 0.000 1.361 289 M HN 0.111 nan 8.290 nan 0.000 0.408 290 V N 0.376 120.242 119.914 -0.080 0.000 2.287 290 V HA -0.304 3.777 4.120 -0.064 0.000 0.248 290 V C 1.751 177.845 176.094 -0.000 0.000 1.053 290 V CA 2.080 64.360 62.300 -0.032 0.000 1.027 290 V CB -0.770 31.045 31.823 -0.013 0.000 0.646 290 V HN 0.392 nan 8.190 nan 0.000 0.447 291 D N -0.650 119.770 120.400 0.034 0.000 2.123 291 D HA -0.221 4.380 4.640 -0.064 0.000 0.196 291 D C 2.209 178.531 176.300 0.037 0.000 0.992 291 D CA 1.720 55.762 54.000 0.070 0.000 0.833 291 D CB -0.192 40.703 40.800 0.158 0.000 0.954 291 D HN 0.563 nan 8.370 nan 0.000 0.455 292 Q N 0.036 119.834 119.800 -0.003 0.000 2.020 292 Q HA -0.149 4.152 4.340 -0.064 0.000 0.202 292 Q C 2.079 178.063 176.000 -0.026 0.000 0.982 292 Q CA 1.891 57.674 55.803 -0.033 0.000 0.838 292 Q CB -0.223 28.459 28.738 -0.092 0.000 0.899 292 Q HN 0.223 nan 8.270 nan 0.000 0.423 293 A N 0.868 123.668 122.820 -0.033 0.000 1.986 293 A HA -0.210 4.071 4.320 -0.064 0.000 0.220 293 A C 1.485 179.063 177.584 -0.010 0.000 1.171 293 A CA 1.854 53.875 52.037 -0.027 0.000 0.640 293 A CB -0.541 18.440 19.000 -0.033 0.000 0.811 293 A HN 0.488 nan 8.150 nan 0.000 0.451 294 N N -0.805 117.896 118.700 0.001 0.000 2.314 294 N HA 0.218 4.920 4.740 -0.064 0.000 0.200 294 N C 0.981 176.504 175.510 0.022 0.000 1.135 294 N CA 0.864 53.920 53.050 0.009 0.000 0.835 294 N CB 0.179 38.672 38.487 0.011 0.000 0.989 294 N HN 0.611 nan 8.380 nan 0.000 0.478 295 G N 1.292 110.110 108.800 0.030 0.000 2.249 295 G HA2 -0.282 3.639 3.960 -0.064 0.000 0.273 295 G HA3 -0.282 3.639 3.960 -0.064 0.000 0.273 295 G C -0.042 174.901 174.900 0.073 0.000 1.036 295 G CA 0.347 45.479 45.100 0.053 0.000 0.824 295 G HN 0.444 nan 8.290 nan 0.000 0.504 296 I N -0.958 119.660 120.570 0.079 0.000 2.646 296 I HA 0.770 4.902 4.170 -0.064 0.000 0.299 296 I C -0.841 175.363 176.117 0.144 0.000 1.036 296 I CA -1.394 59.962 61.300 0.093 0.000 1.074 296 I CB 2.042 40.078 38.000 0.060 0.000 1.258 296 I HN 0.081 nan 8.210 nan 0.000 0.430 297 E N 5.633 125.933 120.200 0.168 0.000 2.241 297 E HA 0.626 4.938 4.350 -0.064 0.000 0.263 297 E C -0.989 175.691 176.600 0.133 0.000 0.882 297 E CA -0.573 55.969 56.400 0.236 0.000 0.769 297 E CB 1.853 31.794 29.700 0.401 0.000 1.185 297 E HN 0.706 nan 8.360 nan 0.000 0.415 298 A N 3.621 126.526 122.820 0.141 0.000 2.483 298 A HA 0.090 4.371 4.320 -0.064 0.000 0.238 298 A C 1.388 178.884 177.584 -0.148 0.000 1.070 298 A CA 0.290 52.339 52.037 0.019 0.000 0.770 298 A CB 0.600 19.602 19.000 0.004 0.000 1.008 298 A HN 0.869 nan 8.150 nan 0.000 0.497 299 V N 1.348 121.154 119.914 -0.180 0.000 2.324 299 V HA -0.199 3.883 4.120 -0.064 0.000 0.250 299 V C 1.034 176.608 176.094 -0.866 0.000 1.060 299 V CA 2.063 64.105 62.300 -0.430 0.000 1.042 299 V CB -0.400 31.270 31.823 -0.254 0.000 0.650 299 V HN 0.849 nan 8.190 nan 0.000 0.450 300 W N -0.524 120.661 121.300 -0.192 0.000 2.570 300 W HA 0.472 5.097 4.660 -0.059 0.000 0.410 300 W C 1.000 177.468 176.519 -0.086 0.000 0.889 300 W CA 0.088 57.329 57.345 -0.173 0.000 2.386 300 W CB -0.180 29.336 29.460 0.092 0.000 1.228 300 W HN 0.531 nan 8.180 nan 0.000 0.692 301 H N -0.672 118.562 119.070 0.273 0.000 1.452 301 H HA -0.366 4.152 4.556 -0.063 0.000 0.090 301 H C 1.655 177.176 175.328 0.322 0.000 0.789 301 H CA 1.669 57.877 56.048 0.266 0.000 1.901 301 H CB -1.071 28.823 29.762 0.219 0.000 2.257 301 H HN 0.190 nan 8.280 nan 0.000 0.961 302 D N 0.852 121.468 120.400 0.361 0.000 2.263 302 D HA -0.148 4.454 4.640 -0.064 0.000 0.208 302 D C 1.676 178.095 176.300 0.199 0.000 0.971 302 D CA 1.849 55.983 54.000 0.224 0.000 0.867 302 D CB -0.549 40.288 40.800 0.062 0.000 0.929 302 D HN 0.692 nan 8.370 nan 0.000 0.492 303 E N 0.457 120.798 120.200 0.235 0.000 2.077 303 E HA -0.180 4.132 4.350 -0.064 0.000 0.193 303 E C 1.741 178.426 176.600 0.141 0.000 0.989 303 E CA 1.329 57.831 56.400 0.171 0.000 0.800 303 E CB -0.002 29.834 29.700 0.227 0.000 0.746 303 E HN 0.192 nan 8.360 nan 0.000 0.452 304 S N 0.096 115.927 115.700 0.218 0.000 2.359 304 S HA -0.189 4.243 4.470 -0.064 0.000 0.224 304 S C 1.745 176.333 174.600 -0.019 0.000 1.035 304 S CA 1.268 59.542 58.200 0.123 0.000 1.018 304 S CB -0.497 62.751 63.200 0.081 0.000 0.876 304 S HN 0.465 nan 8.310 nan 0.000 0.448 305 H N 0.231 119.336 119.070 0.060 0.000 2.357 305 H HA 0.030 4.549 4.556 -0.063 0.000 0.301 305 H C 2.288 177.610 175.328 -0.011 0.000 1.082 305 H CA 1.263 57.325 56.048 0.024 0.000 1.342 305 H CB -0.529 29.242 29.762 0.014 0.000 1.389 305 H HN 0.235 nan 8.280 nan 0.000 0.511 306 L N 1.615 122.868 121.223 0.050 0.000 2.013 306 L HA -0.184 4.118 4.340 -0.064 0.000 0.212 306 L C 1.911 178.772 176.870 -0.016 0.000 1.073 306 L CA 1.570 56.355 54.840 -0.092 0.000 0.753 306 L CB -0.678 41.257 42.059 -0.206 0.000 0.890 306 L HN 0.140 nan 8.230 nan 0.000 0.432 307 N N -0.228 118.472 118.700 0.001 0.000 2.166 307 N HA -0.232 4.469 4.740 -0.064 0.000 0.186 307 N C 1.867 177.353 175.510 -0.041 0.000 1.019 307 N CA 1.464 54.536 53.050 0.037 0.000 0.856 307 N CB -0.090 38.402 38.487 0.009 0.000 0.993 307 N HN 0.321 nan 8.380 nan 0.000 0.426 308 K N 0.774 121.127 120.400 -0.077 0.000 2.026 308 K HA -0.157 4.124 4.320 -0.064 0.000 0.208 308 K C 2.053 178.639 176.600 -0.023 0.000 1.048 308 K CA 1.070 57.294 56.287 -0.105 0.000 0.929 308 K CB -0.788 31.663 32.500 -0.083 0.000 0.713 308 K HN 0.146 nan 8.250 nan 0.000 0.439 309 Y N 0.754 121.028 120.300 -0.042 0.000 2.114 309 Y HA -0.178 4.333 4.550 -0.065 0.000 0.282 309 Y C 1.592 177.499 175.900 0.013 0.000 1.165 309 Y CA 2.073 60.180 58.100 0.012 0.000 1.148 309 Y CB -0.048 38.378 38.460 -0.057 0.000 0.972 309 Y HN 0.046 nan 8.280 nan 0.000 0.504 310 L N -0.806 120.428 121.223 0.019 0.000 2.395 310 L HA -0.110 4.192 4.340 -0.064 0.000 0.218 310 L C 2.129 178.952 176.870 -0.080 0.000 1.130 310 L CA 0.197 54.981 54.840 -0.094 0.000 0.826 310 L CB -0.371 41.486 42.059 -0.336 0.000 0.941 310 L HN 0.304 nan 8.230 nan 0.000 0.451 311 L N -0.096 121.083 121.223 -0.073 0.000 2.027 311 L HA -0.123 4.178 4.340 -0.064 0.000 0.206 311 L C 2.594 179.294 176.870 -0.284 0.000 1.074 311 L CA 1.729 56.481 54.840 -0.146 0.000 0.745 311 L CB -0.410 41.541 42.059 -0.181 0.000 0.898 311 L HN 0.077 nan 8.230 nan 0.000 0.433 312 R N -0.862 119.433 120.500 -0.342 0.000 2.161 312 R HA 0.115 4.417 4.340 -0.064 0.000 0.213 312 R C 0.022 175.833 176.300 -0.815 0.000 1.055 312 R CA 0.508 56.285 56.100 -0.538 0.000 0.996 312 R CB -0.783 29.178 30.300 -0.566 0.000 0.901 312 R HN 0.504 nan 8.270 nan 0.000 0.456 313 H N 0.064 118.843 119.070 -0.485 0.000 2.791 313 H HA 0.313 4.831 4.556 -0.064 0.000 0.272 313 H C -0.586 174.532 175.328 -0.350 0.000 1.188 313 H CA -0.491 55.286 56.048 -0.452 0.000 1.436 313 H CB 0.918 30.284 29.762 -0.660 0.000 1.467 313 H HN -0.260 nan 8.280 nan 0.000 0.500 314 K N 4.199 124.408 120.400 -0.319 0.000 2.350 314 K HA 0.139 4.421 4.320 -0.064 0.000 0.279 314 K C -2.307 174.253 176.600 -0.066 0.000 1.027 314 K CA -1.664 54.363 56.287 -0.433 0.000 0.969 314 K CB 0.625 32.390 32.500 -1.224 0.000 0.954 314 K HN 0.402 nan 8.250 nan 0.000 0.474 315 P HA -0.045 nan 4.420 nan 0.000 0.269 315 P C 0.504 178.072 177.300 0.446 0.000 1.209 315 P CA 0.058 63.310 63.100 0.254 0.000 0.776 315 P CB 0.613 32.424 31.700 0.186 0.000 0.876 316 T N -0.674 114.065 114.554 0.309 0.000 3.067 316 T HA 0.096 4.408 4.350 -0.064 0.000 0.261 316 T C 0.578 175.408 174.700 0.216 0.000 1.110 316 T CA 0.664 62.936 62.100 0.287 0.000 1.113 316 T CB -0.016 68.982 68.868 0.218 0.000 0.917 316 T HN 0.383 nan 8.240 nan 0.000 0.499 317 K N 0.190 120.710 120.400 0.200 0.000 2.508 317 K HA 0.681 4.963 4.320 -0.064 0.000 0.260 317 K C -1.827 174.839 176.600 0.110 0.000 0.949 317 K CA -0.913 55.423 56.287 0.082 0.000 0.834 317 K CB 3.187 35.657 32.500 -0.050 0.000 1.365 317 K HN -0.117 nan 8.250 nan 0.000 0.437 318 V N 2.914 122.826 119.914 -0.003 0.000 2.604 318 V HA 0.417 4.499 4.120 -0.064 0.000 0.305 318 V C -0.459 175.490 176.094 -0.241 0.000 1.043 318 V CA -0.961 61.322 62.300 -0.027 0.000 0.888 318 V CB 1.585 33.364 31.823 -0.072 0.000 0.995 318 V HN 0.551 nan 8.190 nan 0.000 0.429 319 L N 3.719 124.762 121.223 -0.300 0.000 2.334 319 L HA 0.500 4.802 4.340 -0.064 0.000 0.277 319 L C 0.897 177.511 176.870 -0.426 0.000 1.075 319 L CA -0.163 54.352 54.840 -0.541 0.000 0.804 319 L CB 1.854 43.436 42.059 -0.796 0.000 1.174 319 L HN 0.862 nan 8.230 nan 0.000 0.438 320 S N 2.212 117.580 115.700 -0.553 0.000 2.617 320 S HA 0.251 4.682 4.470 -0.064 0.000 0.259 320 S C -2.021 172.342 174.600 -0.397 0.000 1.301 320 S CA -1.050 56.633 58.200 -0.861 0.000 0.984 320 S CB 0.659 62.654 63.200 -2.008 0.000 0.954 320 S HN 0.441 nan 8.310 nan 0.000 0.572 321 P HA 0.065 nan 4.420 nan 0.000 0.242 321 P C 0.635 177.888 177.300 -0.078 0.000 1.197 321 P CA 0.553 63.610 63.100 -0.073 0.000 0.765 321 P CB -0.147 31.560 31.700 0.012 0.000 0.936 322 E N -1.312 118.722 120.200 -0.276 0.000 2.219 322 E HA -0.217 4.094 4.350 -0.064 0.000 0.198 322 E C 0.861 177.301 176.600 -0.266 0.000 0.998 322 E CA 1.203 57.402 56.400 -0.335 0.000 0.818 322 E CB -0.577 28.886 29.700 -0.395 0.000 0.741 322 E HN 0.466 nan 8.360 nan 0.000 0.477 323 Y N -0.718 119.565 120.300 -0.028 0.000 2.511 323 Y HA 0.195 4.705 4.550 -0.067 0.000 0.279 323 Y C 0.330 176.463 175.900 0.388 0.000 1.157 323 Y CA 0.065 58.249 58.100 0.140 0.000 1.300 323 Y CB 0.749 39.118 38.460 -0.151 0.000 1.052 323 Y HN -0.052 nan 8.280 nan 0.000 0.529 324 L N 0.164 121.603 121.223 0.361 0.000 2.564 324 L HA 0.236 4.538 4.340 -0.064 0.000 0.259 324 L C -1.514 175.503 176.870 0.246 0.000 1.101 324 L CA -0.606 54.416 54.840 0.305 0.000 0.900 324 L CB 0.638 42.874 42.059 0.296 0.000 1.110 324 L HN 0.127 nan 8.230 nan 0.000 0.468 325 W N 3.277 124.510 121.300 -0.113 0.000 2.902 325 W HA 0.514 5.125 4.660 -0.081 0.000 0.346 325 W C -1.250 175.178 176.519 -0.153 0.000 1.139 325 W CA -0.559 56.708 57.345 -0.130 0.000 1.139 325 W CB 2.331 31.686 29.460 -0.174 0.000 1.439 325 W HN 0.376 nan 8.180 nan 0.000 0.558 326 D N 2.877 122.778 120.400 -0.832 0.000 2.421 326 D HA 0.074 4.676 4.640 -0.064 0.000 0.254 326 D C 0.545 176.561 176.300 -0.474 0.000 1.238 326 D CA -0.110 53.597 54.000 -0.489 0.000 0.919 326 D CB 1.670 42.207 40.800 -0.438 0.000 1.152 326 D HN 0.510 nan 8.370 nan 0.000 0.552 327 Q N 2.384 122.122 119.800 -0.104 0.000 2.167 327 Q HA -0.167 4.134 4.340 -0.064 0.000 0.202 327 Q C 1.499 177.525 176.000 0.044 0.000 0.970 327 Q CA 1.206 57.069 55.803 0.100 0.000 0.855 327 Q CB 0.401 29.239 28.738 0.166 0.000 0.911 327 Q HN 0.584 nan 8.270 nan 0.000 0.438 328 Q N -0.135 119.653 119.800 -0.019 0.000 2.050 328 Q HA -0.179 4.122 4.340 -0.064 0.000 0.202 328 Q C 1.992 177.973 176.000 -0.031 0.000 0.980 328 Q CA 1.326 57.124 55.803 -0.009 0.000 0.840 328 Q CB -0.004 28.720 28.738 -0.023 0.000 0.898 328 Q HN 0.381 nan 8.270 nan 0.000 0.424 329 L N -0.518 120.648 121.223 -0.097 0.000 2.179 329 L HA 0.017 4.318 4.340 -0.064 0.000 0.208 329 L C 1.304 178.108 176.870 -0.110 0.000 1.096 329 L CA 1.514 56.286 54.840 -0.113 0.000 0.779 329 L CB 0.247 42.205 42.059 -0.169 0.000 0.922 329 L HN 0.261 nan 8.230 nan 0.000 0.443 330 L N -1.953 119.187 121.223 -0.140 0.000 3.039 330 L HA 0.479 4.781 4.340 -0.064 0.000 0.269 330 L C 1.130 178.154 176.870 0.256 0.000 1.169 330 L CA 0.116 54.924 54.840 -0.053 0.000 0.986 330 L CB 0.106 41.883 42.059 -0.471 0.000 1.377 330 L HN 0.322 nan 8.230 nan 0.000 0.575 331 G N 0.690 109.651 108.800 0.268 0.000 2.525 331 G HA2 -0.325 3.596 3.960 -0.064 0.000 0.248 331 G HA3 -0.325 3.596 3.960 -0.064 0.000 0.248 331 G C -1.236 174.029 174.900 0.609 0.000 1.238 331 G CA 0.105 45.429 45.100 0.373 0.000 0.926 331 G HN 0.158 nan 8.290 nan 0.000 0.574 332 W N 3.016 124.466 121.300 0.251 0.000 2.162 332 W HA 0.577 5.195 4.660 -0.070 0.000 0.292 332 W C -2.154 174.395 176.519 0.049 0.000 0.998 332 W CA -2.172 55.242 57.345 0.114 0.000 1.570 332 W CB -0.333 29.160 29.460 0.055 0.000 1.644 332 W HN 0.649 nan 8.180 nan 0.000 0.360 333 P HA 0.307 nan 4.420 nan 0.000 0.272 333 P C 0.795 178.202 177.300 0.178 0.000 1.240 333 P CA 0.110 63.361 63.100 0.251 0.000 0.791 333 P CB 0.873 32.739 31.700 0.277 0.000 0.978 334 A N 1.236 124.110 122.820 0.089 0.000 1.972 334 A HA -0.125 4.156 4.320 -0.064 0.000 0.219 334 A C 1.787 179.389 177.584 0.029 0.000 1.169 334 A CA 1.883 53.934 52.037 0.023 0.000 0.635 334 A CB -1.535 17.462 19.000 -0.005 0.000 0.810 334 A HN 0.492 nan 8.150 nan 0.000 0.446 335 V N -2.300 117.639 119.914 0.042 0.000 3.141 335 V HA 0.150 4.232 4.120 -0.064 0.000 0.265 335 V C 0.767 176.880 176.094 0.030 0.000 1.126 335 V CA 0.485 62.773 62.300 -0.019 0.000 1.141 335 V CB -1.129 30.666 31.823 -0.047 0.000 0.743 335 V HN 0.357 nan 8.190 nan 0.000 0.492 336 L N 1.169 122.417 121.223 0.042 0.000 2.259 336 L HA 0.464 4.766 4.340 -0.064 0.000 0.288 336 L C 1.470 178.462 176.870 0.204 0.000 1.051 336 L CA -0.244 54.608 54.840 0.020 0.000 0.824 336 L CB 1.032 42.885 42.059 -0.344 0.000 1.206 336 L HN 0.119 nan 8.230 nan 0.000 0.429 337 R N 1.618 122.209 120.500 0.151 0.000 2.161 337 R HA 0.102 4.403 4.340 -0.064 0.000 0.213 337 R C -0.000 176.438 176.300 0.231 0.000 1.055 337 R CA 0.756 56.956 56.100 0.167 0.000 0.996 337 R CB 0.285 30.629 30.300 0.074 0.000 0.901 337 R HN 0.516 nan 8.270 nan 0.000 0.456 338 K N 0.541 120.997 120.400 0.092 0.000 2.469 338 K HA 0.424 4.706 4.320 -0.064 0.000 0.254 338 K C -1.212 175.206 176.600 -0.302 0.000 0.939 338 K CA -0.595 55.680 56.287 -0.020 0.000 0.812 338 K CB 2.530 35.005 32.500 -0.041 0.000 1.301 338 K HN -0.128 nan 8.250 nan 0.000 0.433 339 L N 3.463 124.395 121.223 -0.485 0.000 2.318 339 L HA 0.449 4.751 4.340 -0.064 0.000 0.277 339 L C 0.814 177.490 176.870 -0.323 0.000 1.008 339 L CA -0.455 54.044 54.840 -0.568 0.000 0.846 339 L CB 1.167 42.729 42.059 -0.828 0.000 1.220 339 L HN 0.548 nan 8.230 nan 0.000 0.423 340 R N 2.154 122.510 120.500 -0.241 0.000 2.175 340 R HA 0.191 4.493 4.340 -0.064 0.000 0.202 340 R C -0.399 175.925 176.300 0.039 0.000 1.018 340 R CA 0.622 56.638 56.100 -0.139 0.000 1.029 340 R CB 0.561 30.707 30.300 -0.256 0.000 0.959 340 R HN 0.312 nan 8.270 nan 0.000 0.480 341 F N 1.750 121.600 119.950 -0.168 0.000 2.831 341 F HA 0.276 4.764 4.527 -0.065 0.000 0.346 341 F C -1.027 174.684 175.800 -0.149 0.000 1.224 341 F CA -1.005 56.843 58.000 -0.252 0.000 1.048 341 F CB 1.409 40.279 39.000 -0.216 0.000 1.339 341 F HN -0.111 nan 8.300 nan 0.000 0.514 342 T N 2.237 116.572 114.554 -0.366 0.000 2.916 342 T HA 0.887 5.198 4.350 -0.064 0.000 0.292 342 T C -0.191 174.281 174.700 -0.381 0.000 1.055 342 T CA -0.751 61.179 62.100 -0.283 0.000 1.009 342 T CB 1.690 70.485 68.868 -0.122 0.000 1.118 342 T HN 0.882 nan 8.240 nan 0.000 0.497 343 A N 1.511 124.152 122.820 -0.297 0.000 2.462 343 A HA 0.561 4.842 4.320 -0.064 0.000 0.243 343 A C 0.230 177.706 177.584 -0.179 0.000 1.076 343 A CA -0.528 51.346 52.037 -0.271 0.000 0.773 343 A CB -0.116 18.748 19.000 -0.226 0.000 1.010 343 A HN 0.866 nan 8.150 nan 0.000 0.493 344 V N 5.541 125.358 119.914 -0.162 0.000 2.407 344 V HA 0.288 4.370 4.120 -0.064 0.000 0.278 344 V C -1.287 174.802 176.094 -0.008 0.000 1.037 344 V CA -1.018 61.258 62.300 -0.040 0.000 0.900 344 V CB 0.789 32.648 31.823 0.060 0.000 0.983 344 V HN 1.007 nan 8.190 nan 0.000 0.459 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.119 63.100 0.031 0.000 0.800 345 P CB 0.000 31.718 31.700 0.031 0.000 0.726