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 2p9i_1_B DATA FIRST_RESID 9 DATA SEQUENCE VVCDNGTGFV KCGYAGSNFP EHIFPALXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXDDMKHL WDYTFGPXXX XXXXXXXXXL DATA SEQUENCE LTEPPMXXXX XXXXXXXXXX XXXXXXXXXV AIQAVLTLYA QGLLTGVVVD DATA SEQUENCE SGDGVTHICP VYEGFSLPHL TRRLDIAGRD ITRYLIKLLL LRGYAFNHSA DATA SEQUENCE DFETVRMIKE KLCYVGYNIE QEQKLALETT VLVESYTLPD GRIIKVGGER DATA SEQUENCE FEAPEALFQP HLINVEGVGV AELLFNTIQA ADIDTRSEFY KHIVLSGGST DATA SEQUENCE MYPGLPSRLE RELKQLYLER VLKGDVEKLS KFKIRIEDPP RRKHMVFLGG DATA SEQUENCE AVLA 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.167 176.094 0.122 0.000 1.182 9 V CA 0.000 62.408 62.300 0.180 0.000 1.235 9 V CB 0.000 31.929 31.823 0.176 0.000 1.184 10 V N 2.516 122.513 119.914 0.137 0.000 2.407 10 V HA 0.778 4.899 4.120 0.003 0.000 0.291 10 V C -0.079 176.187 176.094 0.285 0.000 1.018 10 V CA -0.401 61.983 62.300 0.139 0.000 0.842 10 V CB 1.485 33.261 31.823 -0.078 0.000 0.996 10 V HN 1.997 nan 8.190 nan 0.000 0.426 11 C N 4.134 123.560 119.300 0.210 0.000 2.293 11 C HA 0.759 5.220 4.460 0.003 0.000 0.323 11 C C -0.602 174.496 174.990 0.181 0.000 1.240 11 C CA -0.500 58.633 59.018 0.192 0.000 1.497 11 C CB 0.205 28.061 27.740 0.193 0.000 2.171 11 C HN 0.944 nan 8.230 nan 0.000 0.465 12 D N 4.760 125.250 120.400 0.151 0.000 2.441 12 D HA 0.305 4.947 4.640 0.003 0.000 0.231 12 D C -0.439 175.892 176.300 0.051 0.000 1.073 12 D CA -0.001 54.070 54.000 0.119 0.000 0.850 12 D CB 0.499 41.386 40.800 0.145 0.000 1.062 12 D HN 0.583 nan 8.370 nan 0.000 0.524 13 N N 2.757 121.510 118.700 0.088 0.000 2.408 13 N HA 0.404 5.146 4.740 0.003 0.000 0.257 13 N C 0.264 175.799 175.510 0.043 0.000 1.064 13 N CA -0.215 52.866 53.050 0.053 0.000 0.952 13 N CB 1.713 40.257 38.487 0.094 0.000 1.093 13 N HN 0.480 nan 8.380 nan 0.000 0.490 14 G N 0.178 108.993 108.800 0.024 0.000 2.511 14 G HA2 0.193 4.155 3.960 0.003 0.000 0.316 14 G HA3 0.193 4.155 3.960 0.003 0.000 0.316 14 G C 0.719 175.644 174.900 0.040 0.000 1.210 14 G CA -0.408 44.725 45.100 0.055 0.000 0.969 14 G HN 0.375 nan 8.290 nan 0.000 0.492 15 T N -0.424 114.166 114.554 0.061 0.000 3.051 15 T HA 0.090 4.442 4.350 0.003 0.000 0.269 15 T C 1.752 176.454 174.700 0.003 0.000 1.127 15 T CA 1.511 63.632 62.100 0.036 0.000 1.107 15 T CB 0.094 68.996 68.868 0.057 0.000 0.898 15 T HN 0.713 nan 8.240 nan 0.000 0.517 16 G N -0.747 108.066 108.800 0.022 0.000 2.414 16 G HA2 0.428 4.390 3.960 0.003 0.000 0.198 16 G HA3 0.428 4.390 3.960 0.003 0.000 0.198 16 G C -0.082 174.593 174.900 -0.376 0.000 1.399 16 G CA -0.375 44.653 45.100 -0.120 0.000 0.618 16 G HN 0.355 nan 8.290 nan 0.000 1.054 17 F N 0.172 120.104 119.950 -0.030 0.000 2.611 17 F HA 0.737 5.266 4.527 0.003 0.000 0.324 17 F C -0.365 175.326 175.800 -0.182 0.000 1.061 17 F CA -1.211 56.739 58.000 -0.083 0.000 0.954 17 F CB 2.423 41.379 39.000 -0.074 0.000 1.301 17 F HN -0.177 nan 8.300 nan 0.000 0.482 18 V N 1.848 121.647 119.914 -0.191 0.000 2.409 18 V HA 0.453 4.575 4.120 0.003 0.000 0.291 18 V C -0.885 174.855 176.094 -0.590 0.000 1.020 18 V CA -0.980 61.062 62.300 -0.430 0.000 0.848 18 V CB 1.571 32.993 31.823 -0.668 0.000 0.990 18 V HN 0.499 nan 8.190 nan 0.000 0.430 19 K N 4.355 124.505 120.400 -0.416 0.000 2.347 19 K HA 0.575 4.897 4.320 0.003 0.000 0.262 19 K C -0.503 175.831 176.600 -0.443 0.000 1.052 19 K CA -0.149 55.807 56.287 -0.552 0.000 0.946 19 K CB 1.044 33.168 32.500 -0.627 0.000 1.220 19 K HN 0.913 nan 8.250 nan 0.000 0.450 20 C N -0.034 119.005 119.300 -0.435 0.000 2.614 20 C HA 1.014 5.476 4.460 0.003 0.000 0.320 20 C C 0.563 175.436 174.990 -0.195 0.000 1.200 20 C CA -0.490 58.432 59.018 -0.160 0.000 1.700 20 C CB 0.887 28.600 27.740 -0.045 0.000 2.275 20 C HN 0.824 nan 8.230 nan 0.000 0.492 21 G N 0.585 109.439 108.800 0.091 0.000 2.450 21 G HA2 0.553 4.515 3.960 0.003 0.000 0.273 21 G HA3 0.553 4.515 3.960 0.003 0.000 0.273 21 G C -1.902 172.928 174.900 -0.117 0.000 1.221 21 G CA -0.583 44.522 45.100 0.009 0.000 0.900 21 G HN 0.749 nan 8.290 nan 0.000 0.483 22 Y N -0.129 120.368 120.300 0.328 0.000 2.730 22 Y HA 0.708 5.259 4.550 0.002 0.000 0.325 22 Y C 0.900 176.834 175.900 0.057 0.000 1.132 22 Y CA -0.321 57.876 58.100 0.163 0.000 1.206 22 Y CB 1.631 40.164 38.460 0.122 0.000 1.390 22 Y HN 0.720 nan 8.280 nan 0.000 0.555 23 A N -0.117 122.834 122.820 0.218 0.000 2.286 23 A HA 0.478 4.800 4.320 0.003 0.000 0.286 23 A C 1.165 178.779 177.584 0.050 0.000 1.097 23 A CA 0.110 52.184 52.037 0.061 0.000 0.821 23 A CB -0.611 18.417 19.000 0.047 0.000 1.076 23 A HN 1.411 nan 8.150 nan 0.000 0.490 24 G N 0.388 109.187 108.800 -0.002 0.000 2.216 24 G HA2 -0.311 3.650 3.960 0.003 0.000 0.269 24 G HA3 -0.311 3.650 3.960 0.003 0.000 0.269 24 G C 1.171 176.092 174.900 0.034 0.000 0.981 24 G CA 1.577 46.682 45.100 0.008 0.000 0.658 24 G HN 1.486 nan 8.290 nan 0.000 0.539 25 S N -0.574 115.160 115.700 0.057 0.000 2.962 25 S HA 0.136 4.607 4.470 0.003 0.000 0.273 25 S C 1.722 176.392 174.600 0.117 0.000 1.526 25 S CA 1.815 60.093 58.200 0.130 0.000 1.825 25 S CB 0.008 63.339 63.200 0.219 0.000 0.517 25 S HN 0.665 nan 8.310 nan 0.000 0.345 26 N N -2.479 116.333 118.700 0.187 0.000 2.636 26 N HA 0.168 4.909 4.740 0.003 0.000 0.356 26 N C -0.542 175.129 175.510 0.268 0.000 0.580 26 N CA 0.825 53.974 53.050 0.166 0.000 1.588 26 N CB 0.002 38.563 38.487 0.124 0.000 1.421 26 N HN 0.487 nan 8.380 nan 0.000 1.781 27 F N 1.729 121.849 119.950 0.283 0.000 2.577 27 F HA 0.766 5.295 4.527 0.003 0.000 0.318 27 F C -2.397 173.475 175.800 0.120 0.000 1.065 27 F CA -2.301 55.855 58.000 0.261 0.000 0.929 27 F CB 0.676 39.760 39.000 0.140 0.000 1.237 27 F HN -0.205 nan 8.300 nan 0.000 0.468 28 P HA 0.044 nan 4.420 nan 0.000 0.263 28 P C 0.545 177.658 177.300 -0.312 0.000 1.175 28 P CA 0.439 63.034 63.100 -0.841 0.000 0.761 28 P CB 0.721 31.807 31.700 -1.023 0.000 0.794 29 E N 1.327 121.388 120.200 -0.231 0.000 2.358 29 E HA -0.100 4.252 4.350 0.003 0.000 0.195 29 E C -0.252 176.054 176.600 -0.489 0.000 1.010 29 E CA 1.013 57.277 56.400 -0.226 0.000 0.856 29 E CB 0.156 29.795 29.700 -0.101 0.000 0.795 29 E HN 0.587 nan 8.360 nan 0.000 0.504 30 H N -2.097 116.886 119.070 -0.145 0.000 2.947 30 H HA 0.471 5.028 4.556 0.003 0.000 0.354 30 H C -0.472 174.719 175.328 -0.228 0.000 1.085 30 H CA -0.084 55.929 56.048 -0.057 0.000 1.253 30 H CB 1.844 31.677 29.762 0.119 0.000 1.757 30 H HN -0.027 nan 8.280 nan 0.000 0.523 31 I N 2.629 123.184 120.570 -0.024 0.000 2.468 31 I HA 0.660 4.831 4.170 0.003 0.000 0.284 31 I C -1.255 174.906 176.117 0.073 0.000 1.038 31 I CA -0.916 60.279 61.300 -0.174 0.000 1.083 31 I CB -0.298 37.616 38.000 -0.144 0.000 1.223 31 I HN 0.575 nan 8.210 nan 0.000 0.443 32 F N 3.597 123.648 119.950 0.169 0.000 2.626 32 F HA 0.962 5.492 4.527 0.005 0.000 0.311 32 F C -3.232 172.653 175.800 0.141 0.000 1.088 32 F CA -3.823 54.296 58.000 0.198 0.000 0.949 32 F CB 1.007 40.101 39.000 0.157 0.000 1.322 32 F HN 0.189 nan 8.300 nan 0.000 0.461 33 P HA 0.189 nan 4.420 nan 0.000 0.264 33 P C -0.417 176.868 177.300 -0.025 0.000 1.193 33 P CA 0.115 63.100 63.100 -0.192 0.000 0.763 33 P CB 0.714 32.298 31.700 -0.193 0.000 0.810 34 A N 2.572 125.289 122.820 -0.172 0.000 3.063 34 A HA 0.490 4.811 4.320 0.003 0.000 0.263 34 A C 0.385 177.890 177.584 -0.132 0.000 1.736 34 A CA 0.017 52.001 52.037 -0.089 0.000 1.408 34 A CB -1.525 17.405 19.000 -0.117 0.000 1.108 34 A HN 0.560 nan 8.150 nan 0.000 0.621 84 D N -0.259 120.190 120.400 0.081 0.000 2.265 84 D HA 0.050 4.692 4.640 0.003 0.000 0.208 84 D C 1.946 178.246 176.300 -0.000 0.000 0.977 84 D CA 1.764 55.846 54.000 0.135 0.000 0.871 84 D CB -0.637 40.172 40.800 0.014 0.000 0.925 84 D HN 0.571 nan 8.370 nan 0.000 0.485 85 M N -0.664 118.853 119.600 -0.139 0.000 2.447 85 M HA 0.088 4.569 4.480 0.003 0.000 0.264 85 M C 2.794 178.874 176.300 -0.367 0.000 1.095 85 M CA 1.526 56.585 55.300 -0.401 0.000 1.125 85 M CB 0.214 32.477 32.600 -0.562 0.000 1.389 85 M HN 0.359 nan 8.290 nan 0.000 0.459 86 K N -0.499 119.850 120.400 -0.084 0.000 2.097 86 K HA -0.163 4.158 4.320 0.003 0.000 0.205 86 K C 1.577 178.199 176.600 0.035 0.000 1.050 86 K CA 1.707 58.053 56.287 0.097 0.000 0.938 86 K CB -1.459 31.015 32.500 -0.043 0.000 0.718 86 K HN 0.551 nan 8.250 nan 0.000 0.442 87 H N -0.312 118.775 119.070 0.028 0.000 2.357 87 H HA 0.016 4.574 4.556 0.003 0.000 0.301 87 H C 2.648 177.959 175.328 -0.028 0.000 1.082 87 H CA 1.725 57.778 56.048 0.009 0.000 1.342 87 H CB -0.668 29.069 29.762 -0.041 0.000 1.389 87 H HN 0.337 nan 8.280 nan 0.000 0.511 88 L N -0.048 121.158 121.223 -0.029 0.000 2.129 88 L HA -0.147 4.195 4.340 0.003 0.000 0.212 88 L C 2.430 179.227 176.870 -0.121 0.000 1.087 88 L CA 1.758 56.497 54.840 -0.168 0.000 0.757 88 L CB -1.417 40.395 42.059 -0.412 0.000 0.896 88 L HN 0.336 nan 8.230 nan 0.000 0.434 89 W N -0.573 120.721 121.300 -0.010 0.000 2.588 89 W HA 0.065 4.726 4.660 0.002 0.000 0.277 89 W C 2.219 178.685 176.519 -0.088 0.000 1.221 89 W CA 0.635 57.869 57.345 -0.185 0.000 1.355 89 W CB -0.549 28.909 29.460 -0.003 0.000 1.083 89 W HN 0.467 nan 8.180 nan 0.000 0.581 90 D N -0.462 120.123 120.400 0.308 0.000 2.182 90 D HA -0.224 4.418 4.640 0.003 0.000 0.201 90 D C 1.702 178.115 176.300 0.189 0.000 0.986 90 D CA 1.427 55.590 54.000 0.271 0.000 0.847 90 D CB -0.547 40.384 40.800 0.217 0.000 0.942 90 D HN 0.182 nan 8.370 nan 0.000 0.467 91 Y N 1.711 122.002 120.300 -0.015 0.000 2.243 91 Y HA -0.152 4.399 4.550 0.001 0.000 0.293 91 Y C 2.349 178.127 175.900 -0.203 0.000 1.124 91 Y CA 1.486 59.505 58.100 -0.134 0.000 1.159 91 Y CB -0.409 37.910 38.460 -0.235 0.000 1.008 91 Y HN -0.110 nan 8.280 nan 0.000 0.527 92 T N 0.667 115.125 114.554 -0.160 0.000 2.580 92 T HA -0.228 4.124 4.350 0.003 0.000 0.265 92 T C 1.589 176.146 174.700 -0.240 0.000 1.063 92 T CA 2.147 64.121 62.100 -0.212 0.000 1.170 92 T CB -0.900 67.829 68.868 -0.232 0.000 0.863 92 T HN 0.227 nan 8.240 nan 0.000 0.418 93 F N 1.958 121.947 119.950 0.065 0.000 2.293 93 F HA 0.254 4.783 4.527 0.002 0.000 0.300 93 F C 1.922 177.698 175.800 -0.041 0.000 1.086 93 F CA -0.505 57.505 58.000 0.018 0.000 1.375 93 F CB -1.107 37.919 39.000 0.042 0.000 1.045 93 F HN 0.168 nan 8.300 nan 0.000 0.516 94 G N 0.752 109.587 108.800 0.059 0.000 2.333 94 G HA2 0.425 4.387 3.960 0.003 0.000 0.290 94 G HA3 0.425 4.387 3.960 0.003 0.000 0.290 94 G C -2.182 172.596 174.900 -0.202 0.000 1.150 94 G CA -1.073 44.013 45.100 -0.024 0.000 0.895 94 G HN -0.057 nan 8.290 nan 0.000 0.444 109 L N 0.455 121.707 121.223 0.047 0.000 2.370 109 L HA 1.035 5.377 4.340 0.003 0.000 0.266 109 L C 0.332 177.248 176.870 0.077 0.000 1.002 109 L CA -0.289 54.596 54.840 0.074 0.000 0.818 109 L CB 1.227 43.324 42.059 0.063 0.000 1.325 109 L HN 1.237 nan 8.230 nan 0.000 0.418 110 T N -1.408 113.206 114.554 0.100 0.000 2.945 110 T HA 0.862 5.214 4.350 0.003 0.000 0.286 110 T C -0.195 174.563 174.700 0.097 0.000 1.025 110 T CA 0.322 62.478 62.100 0.093 0.000 1.039 110 T CB 1.508 70.433 68.868 0.096 0.000 1.068 110 T HN 2.137 nan 8.240 nan 0.000 0.497 111 E N 0.243 120.494 120.200 0.085 0.000 2.256 111 E HA 0.825 5.176 4.350 0.003 0.000 0.268 111 E C -2.554 174.076 176.600 0.051 0.000 0.877 111 E CA -1.771 54.676 56.400 0.079 0.000 0.757 111 E CB 0.866 30.616 29.700 0.083 0.000 1.183 111 E HN 1.018 nan 8.360 nan 0.000 0.418 112 P HA 0.361 nan 4.420 nan 0.000 0.271 112 P C -2.191 175.068 177.300 -0.069 0.000 1.238 112 P CA -0.148 62.946 63.100 -0.011 0.000 0.794 112 P CB -0.445 31.264 31.700 0.015 0.000 0.959 113 P HA 0.318 nan 4.420 nan 0.000 0.310 113 P C 1.122 178.345 177.300 -0.128 0.000 1.309 113 P CA 0.267 63.211 63.100 -0.259 0.000 0.753 113 P CB -0.488 30.832 31.700 -0.634 0.000 1.491 139 A N 3.586 126.437 122.820 0.051 0.000 2.322 139 A HA 1.127 5.449 4.320 0.003 0.000 0.327 139 A C 0.244 177.897 177.584 0.114 0.000 1.134 139 A CA -0.075 52.007 52.037 0.074 0.000 0.831 139 A CB 1.440 20.475 19.000 0.059 0.000 1.288 139 A HN 2.650 nan 8.150 nan 0.000 0.472 140 I N 0.802 121.481 120.570 0.182 0.000 2.352 140 I HA 0.356 4.528 4.170 0.003 0.000 0.290 140 I C 0.953 177.124 176.117 0.089 0.000 1.036 140 I CA -0.311 61.093 61.300 0.174 0.000 1.336 140 I CB -0.562 37.614 38.000 0.294 0.000 1.407 140 I HN 0.944 nan 8.210 nan 0.000 0.497 141 Q N 4.437 124.270 119.800 0.054 0.000 2.077 141 Q HA -0.206 4.135 4.340 0.003 0.000 0.206 141 Q C 2.501 178.514 176.000 0.023 0.000 0.989 141 Q CA 1.993 57.821 55.803 0.042 0.000 0.853 141 Q CB -0.221 28.539 28.738 0.037 0.000 0.907 141 Q HN 1.026 nan 8.270 nan 0.000 0.418 142 A N 0.962 123.774 122.820 -0.014 0.000 1.940 142 A HA -0.138 4.183 4.320 0.003 0.000 0.219 142 A C 2.478 180.048 177.584 -0.024 0.000 1.176 142 A CA 1.839 53.855 52.037 -0.035 0.000 0.631 142 A CB -1.346 17.598 19.000 -0.093 0.000 0.814 142 A HN 0.354 nan 8.150 nan 0.000 0.446 143 V N -0.488 119.419 119.914 -0.010 0.000 2.307 143 V HA -0.107 4.015 4.120 0.003 0.000 0.245 143 V C 2.530 178.648 176.094 0.040 0.000 1.045 143 V CA 2.226 64.542 62.300 0.027 0.000 1.024 143 V CB -0.636 31.257 31.823 0.117 0.000 0.651 143 V HN 0.460 nan 8.190 nan 0.000 0.449 144 L N -0.156 121.095 121.223 0.046 0.000 2.046 144 L HA -0.205 4.136 4.340 0.003 0.000 0.208 144 L C 2.840 179.728 176.870 0.031 0.000 1.077 144 L CA 2.162 57.023 54.840 0.036 0.000 0.747 144 L CB -0.905 41.175 42.059 0.035 0.000 0.896 144 L HN 0.502 nan 8.230 nan 0.000 0.432 145 T N 0.436 115.011 114.554 0.034 0.000 2.653 145 T HA -0.244 4.107 4.350 0.003 0.000 0.268 145 T C 1.903 176.625 174.700 0.035 0.000 1.035 145 T CA 1.567 63.690 62.100 0.038 0.000 1.154 145 T CB -0.316 68.574 68.868 0.036 0.000 0.862 145 T HN 0.220 nan 8.240 nan 0.000 0.441 146 L N -0.230 121.010 121.223 0.028 0.000 2.093 146 L HA -0.077 4.264 4.340 0.003 0.000 0.208 146 L C 3.138 180.023 176.870 0.025 0.000 1.085 146 L CA 2.077 56.934 54.840 0.029 0.000 0.755 146 L CB -1.304 40.766 42.059 0.019 0.000 0.904 146 L HN 0.509 nan 8.230 nan 0.000 0.435 147 Y N 0.147 120.460 120.300 0.022 0.000 2.081 147 Y HA -0.228 4.324 4.550 0.003 0.000 0.280 147 Y C 2.704 178.613 175.900 0.015 0.000 1.163 147 Y CA 1.923 60.032 58.100 0.016 0.000 1.135 147 Y CB -1.331 37.137 38.460 0.015 0.000 0.970 147 Y HN 0.289 nan 8.280 nan 0.000 0.498 148 A N -0.985 121.845 122.820 0.016 0.000 2.131 148 A HA -0.131 4.190 4.320 0.003 0.000 0.220 148 A C 1.870 179.470 177.584 0.027 0.000 1.158 148 A CA 1.931 53.978 52.037 0.017 0.000 0.665 148 A CB -0.480 18.532 19.000 0.021 0.000 0.795 148 A HN 0.662 nan 8.150 nan 0.000 0.460 149 Q N -1.360 118.460 119.800 0.034 0.000 2.319 149 Q HA 0.299 4.641 4.340 0.003 0.000 0.202 149 Q C 1.022 177.047 176.000 0.043 0.000 0.896 149 Q CA 0.763 56.593 55.803 0.046 0.000 0.942 149 Q CB -0.181 28.595 28.738 0.063 0.000 1.083 149 Q HN 0.909 nan 8.270 nan 0.000 0.510 150 G N 0.308 109.124 108.800 0.026 0.000 2.176 150 G HA2 -0.259 3.703 3.960 0.003 0.000 0.252 150 G HA3 -0.259 3.703 3.960 0.003 0.000 0.252 150 G C -0.350 174.553 174.900 0.006 0.000 1.024 150 G CA 0.669 45.779 45.100 0.016 0.000 0.755 150 G HN 0.299 nan 8.290 nan 0.000 0.507 151 L N -1.702 119.522 121.223 0.000 0.000 2.301 151 L HA 0.716 5.057 4.340 0.003 0.000 0.264 151 L C 1.335 178.179 176.870 -0.044 0.000 1.016 151 L CA -1.233 53.582 54.840 -0.041 0.000 0.821 151 L CB 1.775 43.813 42.059 -0.036 0.000 1.346 151 L HN 0.001 nan 8.230 nan 0.000 0.429 152 L N -0.885 120.288 121.223 -0.082 0.000 2.766 152 L HA 0.262 4.604 4.340 0.003 0.000 0.241 152 L C 0.113 176.943 176.870 -0.067 0.000 1.080 152 L CA 0.404 55.204 54.840 -0.067 0.000 0.909 152 L CB 1.045 43.050 42.059 -0.091 0.000 1.277 152 L HN 0.584 nan 8.230 nan 0.000 0.510 153 T N -0.023 114.474 114.554 -0.095 0.000 2.912 153 T HA 0.778 5.129 4.350 0.003 0.000 0.288 153 T C -0.052 174.713 174.700 0.109 0.000 1.030 153 T CA -0.041 62.069 62.100 0.018 0.000 1.020 153 T CB 2.220 71.038 68.868 -0.083 0.000 1.056 153 T HN 0.349 nan 8.240 nan 0.000 0.480 154 G N 0.006 109.015 108.800 0.348 0.000 2.369 154 G HA2 0.333 4.295 3.960 0.003 0.000 0.295 154 G HA3 0.333 4.295 3.960 0.003 0.000 0.295 154 G C -2.040 172.789 174.900 -0.119 0.000 1.298 154 G CA -0.770 44.488 45.100 0.264 0.000 0.940 154 G HN 0.772 nan 8.290 nan 0.000 0.536 155 V N 0.033 119.869 119.914 -0.131 0.000 2.444 155 V HA 0.624 4.745 4.120 0.003 0.000 0.294 155 V C 0.197 176.236 176.094 -0.091 0.000 1.022 155 V CA -0.808 61.338 62.300 -0.257 0.000 0.850 155 V CB 1.422 33.071 31.823 -0.289 0.000 0.992 155 V HN 0.804 nan 8.190 nan 0.000 0.426 156 V N 5.574 125.433 119.914 -0.093 0.000 2.407 156 V HA 0.374 4.496 4.120 0.003 0.000 0.278 156 V C -0.021 176.065 176.094 -0.014 0.000 1.037 156 V CA -0.449 61.833 62.300 -0.030 0.000 0.900 156 V CB 1.862 33.670 31.823 -0.025 0.000 0.983 156 V HN 0.638 nan 8.190 nan 0.000 0.459 157 V N 4.752 124.676 119.914 0.016 0.000 2.311 157 V HA 0.360 4.482 4.120 0.003 0.000 0.275 157 V C -0.156 175.966 176.094 0.046 0.000 1.022 157 V CA -0.390 61.927 62.300 0.029 0.000 0.830 157 V CB 1.348 33.192 31.823 0.035 0.000 1.012 157 V HN 0.870 nan 8.190 nan 0.000 0.452 158 D N 3.531 123.967 120.400 0.061 0.000 2.414 158 D HA 0.297 4.939 4.640 0.003 0.000 0.232 158 D C -0.760 175.589 176.300 0.082 0.000 1.070 158 D CA 0.036 54.082 54.000 0.077 0.000 0.839 158 D CB 2.008 42.861 40.800 0.089 0.000 1.079 158 D HN 0.456 nan 8.370 nan 0.000 0.521 159 S N 2.391 118.133 115.700 0.070 0.000 2.530 159 S HA 0.725 5.197 4.470 0.003 0.000 0.322 159 S C 0.145 174.790 174.600 0.076 0.000 1.085 159 S CA -0.473 57.766 58.200 0.064 0.000 1.096 159 S CB 1.091 64.330 63.200 0.064 0.000 0.988 159 S HN 0.567 nan 8.310 nan 0.000 0.466 160 G N 3.010 111.860 108.800 0.083 0.000 3.247 160 G HA2 0.263 4.225 3.960 0.003 0.000 0.163 160 G HA3 0.263 4.225 3.960 0.003 0.000 0.163 160 G C 0.224 175.192 174.900 0.113 0.000 1.206 160 G CA -0.051 45.108 45.100 0.098 0.000 0.918 160 G HN 0.626 nan 8.290 nan 0.000 0.625 161 D N -1.244 119.244 120.400 0.147 0.000 2.144 161 D HA 0.099 4.741 4.640 0.003 0.000 0.207 161 D C 2.325 178.699 176.300 0.125 0.000 0.970 161 D CA 1.721 55.827 54.000 0.176 0.000 0.853 161 D CB -0.240 40.717 40.800 0.261 0.000 1.007 161 D HN 0.370 nan 8.370 nan 0.000 0.469 162 G N -0.303 108.551 108.800 0.089 0.000 2.490 162 G HA2 0.207 4.168 3.960 0.003 0.000 0.211 162 G HA3 0.207 4.168 3.960 0.003 0.000 0.211 162 G C 0.321 175.235 174.900 0.023 0.000 1.159 162 G CA 0.583 45.713 45.100 0.050 0.000 0.819 162 G HN 0.274 nan 8.290 nan 0.000 0.539 163 V N -0.742 119.182 119.914 0.017 0.000 3.160 163 V HA 0.757 4.879 4.120 0.003 0.000 0.310 163 V C -1.347 174.701 176.094 -0.077 0.000 1.181 163 V CA -0.521 61.741 62.300 -0.063 0.000 1.047 163 V CB 2.410 34.164 31.823 -0.115 0.000 1.068 163 V HN 0.035 nan 8.190 nan 0.000 0.441 164 T N 2.737 117.176 114.554 -0.192 0.000 2.840 164 T HA 0.656 5.007 4.350 0.003 0.000 0.287 164 T C -1.293 173.244 174.700 -0.271 0.000 0.991 164 T CA -0.159 61.858 62.100 -0.137 0.000 0.964 164 T CB 0.761 69.579 68.868 -0.084 0.000 0.954 164 T HN 0.825 nan 8.240 nan 0.000 0.438 165 H N 1.099 120.164 119.070 -0.008 0.000 2.710 165 H HA 0.671 5.229 4.556 0.003 0.000 0.361 165 H C -0.329 174.980 175.328 -0.033 0.000 1.175 165 H CA -0.908 55.127 56.048 -0.021 0.000 1.206 165 H CB 1.594 31.345 29.762 -0.018 0.000 1.750 165 H HN 0.414 nan 8.280 nan 0.000 0.553 166 I N 2.073 122.702 120.570 0.098 0.000 2.537 166 I HA 0.190 4.362 4.170 0.003 0.000 0.276 166 I C -0.847 175.246 176.117 -0.039 0.000 1.063 166 I CA -0.329 60.975 61.300 0.006 0.000 1.144 166 I CB 0.629 38.616 38.000 -0.022 0.000 1.252 166 I HN 0.478 nan 8.210 nan 0.000 0.480 167 C N 6.514 125.776 119.300 -0.063 0.000 2.203 167 C HA 0.389 4.851 4.460 0.003 0.000 0.325 167 C C -2.299 172.570 174.990 -0.202 0.000 1.156 167 C CA -1.656 57.287 59.018 -0.126 0.000 1.597 167 C CB -0.153 27.515 27.740 -0.120 0.000 2.148 167 C HN 0.390 nan 8.230 nan 0.000 0.472 168 P HA 0.323 nan 4.420 nan 0.000 0.282 168 P C -0.550 176.583 177.300 -0.279 0.000 1.262 168 P CA 0.077 62.885 63.100 -0.486 0.000 0.773 168 P CB 0.816 32.131 31.700 -0.641 0.000 0.879 169 V N 4.898 124.700 119.914 -0.187 0.000 2.513 169 V HA 0.332 4.453 4.120 0.003 0.000 0.299 169 V C -0.814 175.441 176.094 0.268 0.000 1.035 169 V CA -0.598 61.698 62.300 -0.006 0.000 0.889 169 V CB 1.475 33.271 31.823 -0.045 0.000 0.988 169 V HN 0.393 nan 8.190 nan 0.000 0.440 170 Y N 3.990 124.371 120.300 0.135 0.000 2.328 170 Y HA 0.340 4.892 4.550 0.003 0.000 0.336 170 Y C 0.833 176.795 175.900 0.104 0.000 0.960 170 Y CA -1.513 56.695 58.100 0.180 0.000 1.134 170 Y CB 1.101 39.668 38.460 0.179 0.000 1.166 170 Y HN 0.935 nan 8.280 nan 0.000 0.464 171 E N 3.877 123.827 120.200 -0.417 0.000 1.210 171 E HA -0.175 4.177 4.350 0.003 0.000 0.205 171 E C 0.799 177.341 176.600 -0.097 0.000 0.938 171 E CA 0.965 57.176 56.400 -0.315 0.000 0.589 171 E CB -1.353 28.047 29.700 -0.501 0.000 1.000 171 E HN 1.052 nan 8.360 nan 0.000 0.261 172 G N 2.088 110.888 108.800 -0.001 0.000 2.475 172 G HA2 -0.183 3.778 3.960 0.003 0.000 0.198 172 G HA3 -0.183 3.778 3.960 0.003 0.000 0.198 172 G C -0.493 174.529 174.900 0.205 0.000 2.226 172 G CA -0.266 44.884 45.100 0.083 0.000 1.626 172 G HN 0.555 nan 8.290 nan 0.000 0.534 173 F N 2.523 122.500 119.950 0.046 0.000 2.620 173 F HA 0.740 5.269 4.527 0.003 0.000 0.320 173 F C 0.920 176.776 175.800 0.094 0.000 1.069 173 F CA -0.188 57.845 58.000 0.056 0.000 0.953 173 F CB 1.854 40.883 39.000 0.047 0.000 1.322 173 F HN 0.782 nan 8.300 nan 0.000 0.479 174 S N 2.495 117.599 115.700 -0.993 0.000 2.658 174 S HA 0.352 4.824 4.470 0.003 0.000 0.249 174 S C -0.387 174.021 174.600 -0.320 0.000 1.363 174 S CA -0.426 57.383 58.200 -0.652 0.000 0.964 174 S CB 0.176 62.892 63.200 -0.807 0.000 0.973 174 S HN 0.598 nan 8.310 nan 0.000 0.588 175 L N 0.173 121.322 121.223 -0.125 0.000 2.495 175 L HA 0.337 4.679 4.340 0.003 0.000 0.248 175 L C -2.321 174.649 176.870 0.166 0.000 1.229 175 L CA -1.716 53.210 54.840 0.144 0.000 0.942 175 L CB 1.146 43.329 42.059 0.206 0.000 1.242 175 L HN 0.457 nan 8.230 nan 0.000 0.484 176 P HA -0.184 nan 4.420 nan 0.000 0.229 176 P C 0.821 178.212 177.300 0.152 0.000 1.147 176 P CA 1.562 64.712 63.100 0.084 0.000 0.766 176 P CB -0.094 31.664 31.700 0.097 0.000 0.775 177 H N -3.611 115.449 119.070 -0.016 0.000 2.460 177 H HA 0.219 4.777 4.556 0.003 0.000 0.297 177 H C 1.795 177.112 175.328 -0.017 0.000 1.023 177 H CA -0.204 55.838 56.048 -0.009 0.000 1.321 177 H CB -0.831 28.930 29.762 -0.003 0.000 1.455 177 H HN -0.023 nan 8.280 nan 0.000 0.539 178 L N 1.585 122.505 121.223 -0.504 0.000 2.056 178 L HA -0.029 4.313 4.340 0.003 0.000 0.207 178 L C 0.593 177.355 176.870 -0.180 0.000 1.078 178 L CA 0.563 55.169 54.840 -0.390 0.000 0.749 178 L CB -0.561 41.231 42.059 -0.445 0.000 0.901 178 L HN 0.258 nan 8.230 nan 0.000 0.433 179 T N 1.597 116.070 114.554 -0.135 0.000 2.860 179 T HA -0.088 4.264 4.350 0.003 0.000 0.295 179 T C 0.344 175.031 174.700 -0.023 0.000 1.041 179 T CA 0.787 62.844 62.100 -0.071 0.000 1.132 179 T CB 0.166 69.006 68.868 -0.048 0.000 1.072 179 T HN 0.260 nan 8.240 nan 0.000 0.504 180 R N 1.477 121.981 120.500 0.007 0.000 2.855 180 R HA 0.629 4.971 4.340 0.003 0.000 0.266 180 R C -0.418 175.914 176.300 0.054 0.000 1.034 180 R CA -1.079 55.033 56.100 0.019 0.000 0.944 180 R CB 2.043 32.334 30.300 -0.015 0.000 1.219 180 R HN 0.528 nan 8.270 nan 0.000 0.474 181 R N 0.788 121.288 120.500 0.001 0.000 2.807 181 R HA 0.514 4.856 4.340 0.003 0.000 0.276 181 R C -1.052 175.177 176.300 -0.118 0.000 0.979 181 R CA -0.929 55.107 56.100 -0.108 0.000 0.928 181 R CB 1.845 32.067 30.300 -0.130 0.000 1.191 181 R HN 0.291 nan 8.270 nan 0.000 0.471 182 L N 2.148 123.267 121.223 -0.172 0.000 2.325 182 L HA 0.292 4.633 4.340 0.003 0.000 0.281 182 L C -0.557 176.237 176.870 -0.126 0.000 1.004 182 L CA -0.533 54.232 54.840 -0.125 0.000 0.823 182 L CB 1.773 43.760 42.059 -0.120 0.000 1.236 182 L HN 0.685 nan 8.230 nan 0.000 0.415 183 D N 4.215 124.560 120.400 -0.091 0.000 2.395 183 D HA 0.120 4.762 4.640 0.003 0.000 0.250 183 D C -0.253 176.008 176.300 -0.064 0.000 1.203 183 D CA 0.368 54.323 54.000 -0.075 0.000 0.872 183 D CB -0.190 40.576 40.800 -0.056 0.000 0.941 183 D HN 0.210 nan 8.370 nan 0.000 0.504 184 I N -1.409 119.120 120.570 -0.069 0.000 2.644 184 I HA 0.678 4.849 4.170 0.003 0.000 0.291 184 I C -1.321 174.778 176.117 -0.030 0.000 1.180 184 I CA -0.831 60.439 61.300 -0.050 0.000 1.040 184 I CB 1.325 39.284 38.000 -0.068 0.000 1.255 184 I HN -0.087 nan 8.210 nan 0.000 0.422 185 A N 4.748 127.576 122.820 0.013 0.000 3.136 185 A HA 0.768 5.090 4.320 0.003 0.000 0.299 185 A C 0.970 178.618 177.584 0.106 0.000 1.197 185 A CA -0.138 51.931 52.037 0.053 0.000 0.640 185 A CB -0.303 18.722 19.000 0.042 0.000 1.440 185 A HN 1.234 nan 8.150 nan 0.000 0.614 186 G N 0.020 108.899 108.800 0.132 0.000 2.631 186 G HA2 -0.277 3.685 3.960 0.003 0.000 0.219 186 G HA3 -0.277 3.685 3.960 0.003 0.000 0.219 186 G C 1.407 176.417 174.900 0.183 0.000 1.214 186 G CA 1.624 46.821 45.100 0.162 0.000 0.785 186 G HN 0.754 nan 8.290 nan 0.000 0.596 187 R N 0.450 121.078 120.500 0.213 0.000 2.096 187 R HA -0.089 4.253 4.340 0.003 0.000 0.240 187 R C 2.362 178.813 176.300 0.252 0.000 1.139 187 R CA 1.676 57.964 56.100 0.313 0.000 0.952 187 R CB -0.498 29.936 30.300 0.224 0.000 0.854 187 R HN 0.416 nan 8.270 nan 0.000 0.436 188 D N 0.659 121.151 120.400 0.153 0.000 2.104 188 D HA -0.175 4.467 4.640 0.003 0.000 0.194 188 D C 2.005 178.387 176.300 0.136 0.000 0.994 188 D CA 1.369 55.436 54.000 0.112 0.000 0.830 188 D CB -0.177 40.649 40.800 0.043 0.000 0.959 188 D HN 0.287 nan 8.370 nan 0.000 0.452 189 I N 1.125 121.776 120.570 0.135 0.000 2.226 189 I HA -0.207 3.964 4.170 0.003 0.000 0.245 189 I C 2.507 178.682 176.117 0.097 0.000 1.100 189 I CA 0.962 62.349 61.300 0.145 0.000 1.374 189 I CB -0.443 37.650 38.000 0.155 0.000 1.057 189 I HN -0.066 nan 8.210 nan 0.000 0.413 190 T N 0.436 115.018 114.554 0.046 0.000 2.746 190 T HA -0.212 4.140 4.350 0.003 0.000 0.267 190 T C 2.028 176.671 174.700 -0.094 0.000 1.039 190 T CA 1.432 63.448 62.100 -0.139 0.000 1.142 190 T CB -0.279 68.364 68.868 -0.374 0.000 0.866 190 T HN 0.341 nan 8.240 nan 0.000 0.444 191 R N -0.505 120.071 120.500 0.127 0.000 2.092 191 R HA -0.111 4.231 4.340 0.003 0.000 0.231 191 R C 2.287 178.747 176.300 0.267 0.000 1.119 191 R CA 1.147 57.407 56.100 0.267 0.000 0.970 191 R CB -0.411 30.074 30.300 0.308 0.000 0.864 191 R HN 0.385 nan 8.270 nan 0.000 0.440 192 Y N 1.077 121.404 120.300 0.045 0.000 2.263 192 Y HA -0.144 4.407 4.550 0.003 0.000 0.292 192 Y C 1.839 177.717 175.900 -0.036 0.000 1.130 192 Y CA 1.009 59.116 58.100 0.011 0.000 1.179 192 Y CB -0.464 37.981 38.460 -0.025 0.000 0.998 192 Y HN 0.151 nan 8.280 nan 0.000 0.532 193 L N 0.295 121.453 121.223 -0.109 0.000 2.083 193 L HA -0.179 4.163 4.340 0.003 0.000 0.209 193 L C 2.141 178.864 176.870 -0.245 0.000 1.083 193 L CA 1.666 56.350 54.840 -0.261 0.000 0.752 193 L CB -0.874 41.041 42.059 -0.240 0.000 0.899 193 L HN 0.282 nan 8.230 nan 0.000 0.433 194 I N -0.560 119.891 120.570 -0.200 0.000 2.252 194 I HA -0.301 3.870 4.170 0.003 0.000 0.245 194 I C 2.580 178.628 176.117 -0.116 0.000 1.102 194 I CA 1.521 62.664 61.300 -0.261 0.000 1.385 194 I CB -0.414 37.384 38.000 -0.338 0.000 1.064 194 I HN 0.308 nan 8.210 nan 0.000 0.414 195 K N 1.430 121.848 120.400 0.030 0.000 2.026 195 K HA -0.183 4.139 4.320 0.003 0.000 0.208 195 K C 2.202 178.806 176.600 0.006 0.000 1.048 195 K CA 1.491 57.845 56.287 0.113 0.000 0.929 195 K CB -0.133 32.518 32.500 0.251 0.000 0.713 195 K HN 0.254 nan 8.250 nan 0.000 0.439 196 L N 1.014 122.157 121.223 -0.135 0.000 2.083 196 L HA -0.192 4.149 4.340 0.003 0.000 0.209 196 L C 2.410 179.237 176.870 -0.072 0.000 1.083 196 L CA 0.984 55.711 54.840 -0.189 0.000 0.752 196 L CB -0.290 41.528 42.059 -0.401 0.000 0.899 196 L HN 0.251 nan 8.230 nan 0.000 0.433 197 L N -1.073 120.142 121.223 -0.013 0.000 2.217 197 L HA -0.189 4.152 4.340 0.003 0.000 0.211 197 L C 2.433 179.453 176.870 0.250 0.000 1.107 197 L CA 0.344 55.296 54.840 0.186 0.000 0.783 197 L CB -0.233 41.977 42.059 0.252 0.000 0.919 197 L HN 0.263 nan 8.230 nan 0.000 0.442 198 L N -0.063 121.257 121.223 0.163 0.000 2.027 198 L HA -0.159 4.183 4.340 0.003 0.000 0.206 198 L C 2.269 179.160 176.870 0.034 0.000 1.074 198 L CA 1.699 56.611 54.840 0.121 0.000 0.745 198 L CB -0.437 41.681 42.059 0.098 0.000 0.898 198 L HN 0.113 nan 8.230 nan 0.000 0.433 199 L N -1.039 120.194 121.223 0.017 0.000 2.191 199 L HA -0.167 4.175 4.340 0.003 0.000 0.212 199 L C 2.564 179.400 176.870 -0.058 0.000 1.103 199 L CA 0.631 55.462 54.840 -0.015 0.000 0.769 199 L CB -0.626 41.425 42.059 -0.014 0.000 0.908 199 L HN 0.226 nan 8.230 nan 0.000 0.438 200 R N 0.291 120.747 120.500 -0.073 0.000 2.189 200 R HA -0.014 4.328 4.340 0.003 0.000 0.218 200 R C 1.280 177.398 176.300 -0.304 0.000 1.074 200 R CA 0.994 56.999 56.100 -0.158 0.000 0.991 200 R CB -0.065 30.162 30.300 -0.122 0.000 0.883 200 R HN 0.503 nan 8.270 nan 0.000 0.457 201 G N -0.677 107.961 108.800 -0.271 0.000 2.151 201 G HA2 -0.202 3.759 3.960 0.003 0.000 0.140 201 G HA3 -0.202 3.759 3.960 0.003 0.000 0.140 201 G C -0.743 173.937 174.900 -0.367 0.000 1.020 201 G CA -0.567 44.349 45.100 -0.306 0.000 0.688 201 G HN 0.158 nan 8.290 nan 0.000 0.500 202 Y N 0.789 121.040 120.300 -0.083 0.000 2.335 202 Y HA 0.615 5.166 4.550 0.003 0.000 0.339 202 Y C 0.952 176.668 175.900 -0.307 0.000 0.987 202 Y CA -0.824 57.132 58.100 -0.241 0.000 1.140 202 Y CB 1.789 40.086 38.460 -0.272 0.000 1.173 202 Y HN 0.367 nan 8.280 nan 0.000 0.486 203 A N 5.260 127.971 122.820 -0.181 0.000 3.065 203 A HA 0.206 4.528 4.320 0.003 0.000 0.262 203 A C -0.623 176.840 177.584 -0.202 0.000 1.901 203 A CA 0.038 51.985 52.037 -0.151 0.000 1.475 203 A CB -1.648 17.288 19.000 -0.106 0.000 0.984 203 A HN 0.484 nan 8.150 nan 0.000 0.618 204 F N 0.193 120.148 119.950 0.009 0.000 2.375 204 F HA 0.375 4.903 4.527 0.002 0.000 0.333 204 F C 0.663 176.421 175.800 -0.071 0.000 1.104 204 F CA -0.737 57.236 58.000 -0.044 0.000 1.149 204 F CB 1.177 40.121 39.000 -0.093 0.000 1.190 204 F HN 0.492 nan 8.300 nan 0.000 0.533 205 N N 0.749 119.557 118.700 0.181 0.000 2.362 205 N HA 0.193 4.934 4.740 0.003 0.000 0.298 205 N C 0.807 176.363 175.510 0.076 0.000 1.048 205 N CA -0.345 52.769 53.050 0.105 0.000 0.858 205 N CB 0.759 39.313 38.487 0.113 0.000 1.218 205 N HN 0.498 nan 8.380 nan 0.000 0.488 206 H N 1.204 120.356 119.070 0.136 0.000 2.422 206 H HA -0.064 4.493 4.556 0.003 0.000 0.298 206 H C 0.889 176.320 175.328 0.173 0.000 1.098 206 H CA 1.579 57.717 56.048 0.150 0.000 1.315 206 H CB 0.389 30.224 29.762 0.122 0.000 1.382 206 H HN 0.487 nan 8.280 nan 0.000 0.523 207 S N 0.104 115.936 115.700 0.220 0.000 2.371 207 S HA 0.062 4.534 4.470 0.003 0.000 0.219 207 S C 2.461 177.145 174.600 0.140 0.000 1.040 207 S CA 0.531 58.818 58.200 0.144 0.000 0.958 207 S CB -0.122 63.128 63.200 0.083 0.000 0.860 207 S HN 0.473 nan 8.310 nan 0.000 0.487 208 A N 1.803 124.696 122.820 0.121 0.000 1.972 208 A HA -0.103 4.218 4.320 0.003 0.000 0.219 208 A C 1.238 178.898 177.584 0.126 0.000 1.169 208 A CA 1.475 53.576 52.037 0.107 0.000 0.635 208 A CB -0.319 18.736 19.000 0.091 0.000 0.810 208 A HN 0.393 nan 8.150 nan 0.000 0.446 209 D N -2.004 118.480 120.400 0.140 0.000 2.424 209 D HA 0.137 4.779 4.640 0.003 0.000 0.220 209 D C 0.908 177.226 176.300 0.031 0.000 1.150 209 D CA -0.269 53.794 54.000 0.105 0.000 0.831 209 D CB -0.037 40.872 40.800 0.181 0.000 0.981 209 D HN 0.421 nan 8.370 nan 0.000 0.500 210 F N 2.441 122.381 119.950 -0.017 0.000 2.095 210 F HA -0.215 4.314 4.527 0.002 0.000 0.298 210 F C 2.157 177.940 175.800 -0.030 0.000 1.104 210 F CA 1.519 59.503 58.000 -0.025 0.000 1.232 210 F CB 0.423 39.432 39.000 0.015 0.000 0.987 210 F HN -0.195 nan 8.300 nan 0.000 0.475 211 E N -0.284 120.014 120.200 0.164 0.000 2.106 211 E HA -0.141 4.211 4.350 0.003 0.000 0.192 211 E C 2.282 178.856 176.600 -0.043 0.000 0.984 211 E CA 1.676 58.127 56.400 0.086 0.000 0.806 211 E CB -0.895 28.893 29.700 0.147 0.000 0.750 211 E HN 0.383 nan 8.360 nan 0.000 0.458 212 T N 1.191 115.718 114.554 -0.045 0.000 2.708 212 T HA -0.103 4.248 4.350 0.003 0.000 0.266 212 T C 2.099 176.654 174.700 -0.241 0.000 1.037 212 T CA 1.407 63.467 62.100 -0.066 0.000 1.146 212 T CB -0.226 68.644 68.868 0.003 0.000 0.865 212 T HN -0.017 nan 8.240 nan 0.000 0.435 213 V N 1.519 121.195 119.914 -0.398 0.000 2.626 213 V HA -0.094 4.027 4.120 0.003 0.000 0.252 213 V C 2.521 178.347 176.094 -0.446 0.000 1.067 213 V CA 1.427 63.400 62.300 -0.545 0.000 1.081 213 V CB -0.677 30.741 31.823 -0.675 0.000 0.686 213 V HN 0.374 nan 8.190 nan 0.000 0.468 214 R N -0.019 120.227 120.500 -0.423 0.000 2.096 214 R HA -0.144 4.198 4.340 0.003 0.000 0.235 214 R C 2.223 178.410 176.300 -0.188 0.000 1.127 214 R CA 1.732 57.639 56.100 -0.322 0.000 0.968 214 R CB -0.205 29.933 30.300 -0.269 0.000 0.861 214 R HN 0.412 nan 8.270 nan 0.000 0.440 215 M N 0.028 119.535 119.600 -0.155 0.000 2.254 215 M HA -0.087 4.394 4.480 0.003 0.000 0.265 215 M C 2.082 178.303 176.300 -0.131 0.000 1.066 215 M CA 1.331 56.589 55.300 -0.070 0.000 1.123 215 M CB -0.020 32.607 32.600 0.045 0.000 1.388 215 M HN 0.179 nan 8.290 nan 0.000 0.425 216 I N 0.024 120.367 120.570 -0.378 0.000 2.202 216 I HA -0.309 3.862 4.170 0.003 0.000 0.242 216 I C 2.565 178.536 176.117 -0.242 0.000 1.091 216 I CA 1.264 62.229 61.300 -0.559 0.000 1.368 216 I CB -0.531 37.002 38.000 -0.779 0.000 1.058 216 I HN 0.296 nan 8.210 nan 0.000 0.410 217 K N 1.414 121.690 120.400 -0.207 0.000 2.020 217 K HA -0.253 4.068 4.320 0.003 0.000 0.212 217 K C 1.963 178.559 176.600 -0.006 0.000 1.050 217 K CA 1.952 58.192 56.287 -0.078 0.000 0.929 217 K CB -0.103 32.354 32.500 -0.071 0.000 0.714 217 K HN 0.328 nan 8.250 nan 0.000 0.443 218 E N 0.077 120.244 120.200 -0.056 0.000 2.153 218 E HA -0.196 4.156 4.350 0.003 0.000 0.194 218 E C 2.025 178.614 176.600 -0.018 0.000 0.988 218 E CA 1.170 57.530 56.400 -0.067 0.000 0.811 218 E CB 0.091 29.740 29.700 -0.085 0.000 0.746 218 E HN 0.282 nan 8.360 nan 0.000 0.466 219 K N -0.044 120.367 120.400 0.019 0.000 2.166 219 K HA -0.051 4.271 4.320 0.003 0.000 0.201 219 K C 1.396 178.049 176.600 0.088 0.000 1.052 219 K CA 0.535 56.861 56.287 0.065 0.000 0.969 219 K CB 0.379 32.962 32.500 0.139 0.000 0.761 219 K HN 0.006 nan 8.250 nan 0.000 0.459 220 L N 0.488 121.763 121.223 0.086 0.000 2.642 220 L HA 0.216 4.557 4.340 0.003 0.000 0.233 220 L C 0.384 177.377 176.870 0.206 0.000 1.077 220 L CA 0.212 55.130 54.840 0.129 0.000 0.879 220 L CB -0.083 42.027 42.059 0.084 0.000 1.151 220 L HN 0.131 nan 8.230 nan 0.000 0.495 221 C N 0.596 120.005 119.300 0.182 0.000 2.657 221 C HA 0.427 4.888 4.460 0.003 0.000 0.404 221 C C 0.238 175.497 174.990 0.447 0.000 1.291 221 C CA -0.306 58.845 59.018 0.223 0.000 2.218 221 C CB -0.558 27.314 27.740 0.220 0.000 2.687 221 C HN 0.495 nan 8.230 nan 0.000 0.634 222 Y N -1.149 119.273 120.300 0.204 0.000 2.750 222 Y HA 0.673 5.225 4.550 0.003 0.000 0.335 222 Y C -1.278 174.671 175.900 0.082 0.000 1.252 222 Y CA -1.351 56.883 58.100 0.222 0.000 1.064 222 Y CB 0.351 38.913 38.460 0.171 0.000 1.321 222 Y HN 0.261 nan 8.280 nan 0.000 0.451 223 V N 2.324 122.413 119.914 0.292 0.000 2.394 223 V HA 0.636 4.757 4.120 0.003 0.000 0.282 223 V C 0.680 176.886 176.094 0.187 0.000 1.031 223 V CA -0.117 62.248 62.300 0.108 0.000 0.881 223 V CB 0.985 32.882 31.823 0.122 0.000 0.982 223 V HN 1.058 nan 8.190 nan 0.000 0.451 224 G N 2.303 111.111 108.800 0.014 0.000 2.442 224 G HA2 0.165 4.127 3.960 0.003 0.000 0.249 224 G HA3 0.165 4.127 3.960 0.003 0.000 0.249 224 G C 0.060 174.945 174.900 -0.025 0.000 1.263 224 G CA 0.041 45.132 45.100 -0.014 0.000 0.846 224 G HN 0.763 nan 8.290 nan 0.000 0.555 225 Y N 2.001 122.238 120.300 -0.105 0.000 2.269 225 Y HA 0.130 4.681 4.550 0.003 0.000 0.294 225 Y C 0.902 176.715 175.900 -0.145 0.000 1.120 225 Y CA 0.883 58.912 58.100 -0.119 0.000 1.159 225 Y CB 0.627 39.041 38.460 -0.075 0.000 1.024 225 Y HN 0.481 nan 8.280 nan 0.000 0.532 226 N N 0.752 119.380 118.700 -0.119 0.000 2.577 226 N HA 0.142 4.884 4.740 0.003 0.000 0.275 226 N C 0.394 175.800 175.510 -0.174 0.000 1.091 226 N CA -0.091 52.845 53.050 -0.190 0.000 0.843 226 N CB 0.606 39.031 38.487 -0.104 0.000 1.295 226 N HN 0.131 nan 8.380 nan 0.000 0.530 227 I N 1.849 122.310 120.570 -0.182 0.000 2.248 227 I HA -0.236 3.935 4.170 0.003 0.000 0.248 227 I C 2.114 178.147 176.117 -0.139 0.000 1.107 227 I CA 1.191 62.387 61.300 -0.174 0.000 1.373 227 I CB -0.701 37.258 38.000 -0.067 0.000 1.055 227 I HN 0.700 nan 8.210 nan 0.000 0.418 228 E N 0.595 120.739 120.200 -0.094 0.000 2.085 228 E HA -0.313 4.039 4.350 0.003 0.000 0.194 228 E C 2.181 178.738 176.600 -0.070 0.000 0.994 228 E CA 1.610 57.974 56.400 -0.060 0.000 0.801 228 E CB 0.054 29.724 29.700 -0.049 0.000 0.743 228 E HN 0.385 nan 8.360 nan 0.000 0.453 229 Q N 0.466 120.212 119.800 -0.090 0.000 2.083 229 Q HA -0.142 4.199 4.340 0.003 0.000 0.198 229 Q C 1.890 177.813 176.000 -0.129 0.000 0.969 229 Q CA 1.533 57.289 55.803 -0.078 0.000 0.838 229 Q CB 0.076 28.785 28.738 -0.048 0.000 0.900 229 Q HN 0.253 nan 8.270 nan 0.000 0.436 230 E N 0.226 120.266 120.200 -0.267 0.000 2.077 230 E HA -0.197 4.155 4.350 0.003 0.000 0.193 230 E C 1.990 178.390 176.600 -0.333 0.000 0.989 230 E CA 1.227 57.316 56.400 -0.518 0.000 0.800 230 E CB -0.104 28.836 29.700 -1.267 0.000 0.746 230 E HN 0.594 nan 8.360 nan 0.000 0.452 231 Q N 0.590 120.294 119.800 -0.160 0.000 2.170 231 Q HA -0.114 4.228 4.340 0.003 0.000 0.203 231 Q C 2.127 178.165 176.000 0.063 0.000 0.976 231 Q CA 1.049 56.906 55.803 0.090 0.000 0.858 231 Q CB -0.085 28.707 28.738 0.091 0.000 0.907 231 Q HN 0.192 nan 8.270 nan 0.000 0.433 232 K N 0.553 120.958 120.400 0.008 0.000 2.057 232 K HA -0.093 4.229 4.320 0.003 0.000 0.206 232 K C 2.104 178.721 176.600 0.029 0.000 1.050 232 K CA 0.900 57.197 56.287 0.016 0.000 0.935 232 K CB -0.094 32.405 32.500 -0.002 0.000 0.715 232 K HN 0.169 nan 8.250 nan 0.000 0.439 233 L N 0.569 121.804 121.223 0.021 0.000 2.046 233 L HA -0.211 4.131 4.340 0.003 0.000 0.208 233 L C 2.597 179.519 176.870 0.086 0.000 1.077 233 L CA 1.210 56.076 54.840 0.044 0.000 0.747 233 L CB -0.567 41.514 42.059 0.038 0.000 0.896 233 L HN 0.229 nan 8.230 nan 0.000 0.432 234 A N -0.482 122.420 122.820 0.138 0.000 1.902 234 A HA -0.160 4.161 4.320 0.003 0.000 0.217 234 A C 2.067 179.712 177.584 0.103 0.000 1.181 234 A CA 1.498 53.638 52.037 0.171 0.000 0.623 234 A CB -0.410 18.764 19.000 0.290 0.000 0.818 234 A HN 0.284 nan 8.150 nan 0.000 0.443 235 L N -0.815 120.459 121.223 0.084 0.000 2.249 235 L HA 0.083 4.424 4.340 0.003 0.000 0.207 235 L C 2.045 178.940 176.870 0.041 0.000 1.090 235 L CA 1.542 56.415 54.840 0.055 0.000 0.802 235 L CB -0.428 41.660 42.059 0.049 0.000 0.947 235 L HN 0.434 nan 8.230 nan 0.000 0.453 236 E N -1.570 118.654 120.200 0.039 0.000 2.452 236 E HA 0.064 4.416 4.350 0.003 0.000 0.197 236 E C 0.548 177.166 176.600 0.029 0.000 1.022 236 E CA 0.535 56.953 56.400 0.029 0.000 0.890 236 E CB 0.488 30.201 29.700 0.022 0.000 0.918 236 E HN 0.474 nan 8.360 nan 0.000 0.496 237 T N -2.687 111.890 114.554 0.038 0.000 2.696 237 T HA 0.245 4.597 4.350 0.003 0.000 0.291 237 T C 0.609 175.337 174.700 0.046 0.000 1.095 237 T CA -0.302 61.819 62.100 0.036 0.000 1.026 237 T CB 1.645 70.533 68.868 0.034 0.000 1.390 237 T HN -0.083 nan 8.240 nan 0.000 0.513 238 T N -1.259 113.321 114.554 0.043 0.000 3.132 238 T HA 0.213 4.565 4.350 0.003 0.000 0.274 238 T C 1.867 176.600 174.700 0.055 0.000 1.011 238 T CA 0.481 62.611 62.100 0.049 0.000 0.899 238 T CB -0.450 68.441 68.868 0.040 0.000 1.089 238 T HN 0.980 nan 8.240 nan 0.000 0.543 239 V N -0.638 119.308 119.914 0.054 0.000 2.867 239 V HA 0.099 4.221 4.120 0.003 0.000 0.260 239 V C 1.781 177.919 176.094 0.074 0.000 1.099 239 V CA 0.973 63.304 62.300 0.051 0.000 1.122 239 V CB -0.963 30.882 31.823 0.037 0.000 0.708 239 V HN 0.374 nan 8.190 nan 0.000 0.490 240 L N 0.218 121.505 121.223 0.107 0.000 2.567 240 L HA 0.321 4.662 4.340 0.003 0.000 0.225 240 L C 0.966 177.915 176.870 0.132 0.000 1.119 240 L CA 0.406 55.340 54.840 0.156 0.000 0.871 240 L CB -0.083 42.115 42.059 0.233 0.000 1.036 240 L HN 0.216 nan 8.230 nan 0.000 0.459 241 V N 1.299 121.271 119.914 0.097 0.000 2.439 241 V HA 0.148 4.270 4.120 0.003 0.000 0.271 241 V C 0.266 176.407 176.094 0.079 0.000 1.040 241 V CA -0.339 62.011 62.300 0.084 0.000 1.002 241 V CB 0.491 32.356 31.823 0.071 0.000 1.000 241 V HN 0.145 nan 8.190 nan 0.000 0.477 242 E N 2.681 122.933 120.200 0.085 0.000 2.238 242 E HA 0.493 4.844 4.350 0.003 0.000 0.267 242 E C -0.751 175.904 176.600 0.091 0.000 0.887 242 E CA -0.502 55.948 56.400 0.084 0.000 0.769 242 E CB 2.300 32.059 29.700 0.098 0.000 1.187 242 E HN 0.572 nan 8.360 nan 0.000 0.416 243 S N 1.492 117.240 115.700 0.079 0.000 2.554 243 S HA 0.427 4.898 4.470 0.003 0.000 0.278 243 S C -0.800 173.869 174.600 0.114 0.000 1.242 243 S CA -0.474 57.773 58.200 0.078 0.000 1.051 243 S CB 0.540 63.764 63.200 0.041 0.000 0.986 243 S HN 0.436 nan 8.310 nan 0.000 0.502 244 Y N 1.221 121.505 120.300 -0.026 0.000 2.386 244 Y HA 0.321 4.872 4.550 0.003 0.000 0.334 244 Y C -0.505 175.372 175.900 -0.037 0.000 1.002 244 Y CA -0.535 57.547 58.100 -0.031 0.000 1.068 244 Y CB 1.299 39.735 38.460 -0.040 0.000 1.203 244 Y HN 0.567 nan 8.280 nan 0.000 0.443 245 T N 7.214 121.584 114.554 -0.307 0.000 2.723 245 T HA 0.379 4.731 4.350 0.003 0.000 0.297 245 T C 0.216 174.882 174.700 -0.056 0.000 0.925 245 T CA -0.335 61.674 62.100 -0.152 0.000 1.030 245 T CB -0.130 68.631 68.868 -0.179 0.000 0.905 245 T HN 0.467 nan 8.240 nan 0.000 0.502 246 L N 5.895 127.175 121.223 0.095 0.000 2.472 246 L HA 0.193 4.535 4.340 0.003 0.000 0.260 246 L C -0.555 176.357 176.870 0.071 0.000 1.209 246 L CA -1.897 53.034 54.840 0.152 0.000 0.817 246 L CB 0.313 42.448 42.059 0.126 0.000 1.106 246 L HN 0.383 nan 8.230 nan 0.000 0.479 247 P HA -0.195 nan 4.420 nan 0.000 0.218 247 P C 0.465 177.782 177.300 0.029 0.000 1.146 247 P CA 1.339 64.469 63.100 0.049 0.000 0.813 247 P CB -0.069 31.669 31.700 0.063 0.000 0.778 248 D N -1.770 118.648 120.400 0.029 0.000 2.328 248 D HA 0.116 4.758 4.640 0.003 0.000 0.226 248 D C 1.502 177.805 176.300 0.005 0.000 1.066 248 D CA 0.472 54.481 54.000 0.015 0.000 0.861 248 D CB -0.643 40.164 40.800 0.012 0.000 0.912 248 D HN 0.289 nan 8.370 nan 0.000 0.521 249 G N 0.256 109.057 108.800 0.001 0.000 2.284 249 G HA2 -0.324 3.638 3.960 0.003 0.000 0.230 249 G HA3 -0.324 3.638 3.960 0.003 0.000 0.230 249 G C 0.516 175.411 174.900 -0.009 0.000 1.021 249 G CA -0.091 45.005 45.100 -0.008 0.000 0.619 249 G HN 0.460 nan 8.290 nan 0.000 0.510 250 R N 0.271 120.768 120.500 -0.005 0.000 2.756 250 R HA 0.483 4.824 4.340 0.003 0.000 0.264 250 R C 0.194 176.489 176.300 -0.009 0.000 1.026 250 R CA 0.516 56.611 56.100 -0.009 0.000 1.121 250 R CB 0.312 30.600 30.300 -0.020 0.000 0.999 250 R HN 0.373 nan 8.270 nan 0.000 0.449 251 I N 4.393 124.959 120.570 -0.007 0.000 2.436 251 I HA 0.342 4.513 4.170 0.003 0.000 0.289 251 I C 0.318 176.425 176.117 -0.017 0.000 1.010 251 I CA -0.680 60.618 61.300 -0.003 0.000 1.098 251 I CB 1.427 39.430 38.000 0.004 0.000 1.266 251 I HN 0.541 nan 8.210 nan 0.000 0.434 252 I N 2.707 123.240 120.570 -0.062 0.000 3.217 252 I HA 0.649 4.820 4.170 0.003 0.000 0.308 252 I C -0.889 175.215 176.117 -0.020 0.000 1.091 252 I CA -0.961 60.220 61.300 -0.198 0.000 1.013 252 I CB 1.871 39.413 38.000 -0.764 0.000 1.250 252 I HN 0.430 nan 8.210 nan 0.000 0.496 253 K N 1.431 121.870 120.400 0.066 0.000 2.371 253 K HA 0.719 5.041 4.320 0.003 0.000 0.251 253 K C -1.677 175.003 176.600 0.134 0.000 0.934 253 K CA -0.797 55.565 56.287 0.125 0.000 0.798 253 K CB 2.814 35.408 32.500 0.157 0.000 1.204 253 K HN 0.464 nan 8.250 nan 0.000 0.427 254 V N 1.669 121.634 119.914 0.084 0.000 2.525 254 V HA 0.501 4.622 4.120 0.003 0.000 0.299 254 V C 0.203 176.325 176.094 0.046 0.000 1.034 254 V CA -0.525 61.802 62.300 0.046 0.000 0.863 254 V CB 1.360 33.179 31.823 -0.007 0.000 0.999 254 V HN 1.087 nan 8.190 nan 0.000 0.423 255 G N 2.875 111.687 108.800 0.020 0.000 2.543 255 G HA2 0.386 4.348 3.960 0.003 0.000 0.202 255 G HA3 0.386 4.348 3.960 0.003 0.000 0.202 255 G C 1.245 176.129 174.900 -0.027 0.000 1.897 255 G CA 0.605 45.730 45.100 0.041 0.000 0.726 255 G HN 0.871 nan 8.290 nan 0.000 0.804 256 G N 1.394 110.138 108.800 -0.092 0.000 2.462 256 G HA2 -0.120 3.842 3.960 0.003 0.000 0.220 256 G HA3 -0.120 3.842 3.960 0.003 0.000 0.220 256 G C 1.461 175.839 174.900 -0.869 0.000 1.121 256 G CA 1.596 46.460 45.100 -0.393 0.000 0.758 256 G HN 0.553 nan 8.290 nan 0.000 0.559 257 E N 1.106 121.014 120.200 -0.486 0.000 2.338 257 E HA -0.116 4.236 4.350 0.003 0.000 0.197 257 E C 2.237 178.555 176.600 -0.471 0.000 1.007 257 E CA 0.409 56.516 56.400 -0.489 0.000 0.849 257 E CB -0.409 29.102 29.700 -0.315 0.000 0.774 257 E HN 0.433 nan 8.360 nan 0.000 0.506 258 R N 0.410 120.688 120.500 -0.371 0.000 2.091 258 R HA -0.131 4.210 4.340 0.003 0.000 0.238 258 R C 2.321 178.347 176.300 -0.456 0.000 1.136 258 R CA 2.162 58.112 56.100 -0.250 0.000 0.959 258 R CB -0.510 29.792 30.300 0.003 0.000 0.856 258 R HN 0.418 nan 8.270 nan 0.000 0.437 259 F N -0.849 118.762 119.950 -0.565 0.000 2.714 259 F HA 0.324 4.853 4.527 0.003 0.000 0.294 259 F C 1.504 177.104 175.800 -0.333 0.000 1.120 259 F CA -0.295 57.315 58.000 -0.650 0.000 1.398 259 F CB -0.122 38.442 39.000 -0.727 0.000 1.120 259 F HN -0.191 nan 8.300 nan 0.000 0.589 260 E N 1.479 121.198 120.200 -0.801 0.000 2.072 260 E HA -0.103 4.248 4.350 0.003 0.000 0.191 260 E C 2.447 178.901 176.600 -0.243 0.000 0.985 260 E CA 1.113 57.233 56.400 -0.468 0.000 0.801 260 E CB -0.219 29.124 29.700 -0.595 0.000 0.750 260 E HN 0.509 nan 8.360 nan 0.000 0.452 261 A N 1.645 124.262 122.820 -0.339 0.000 1.845 261 A HA -0.105 4.216 4.320 0.003 0.000 0.215 261 A C -0.307 177.287 177.584 0.016 0.000 1.195 261 A CA 1.241 53.165 52.037 -0.189 0.000 0.616 261 A CB -1.520 17.340 19.000 -0.233 0.000 0.832 261 A HN 0.126 nan 8.150 nan 0.000 0.443 262 P HA -0.133 nan 4.420 nan 0.000 0.219 262 P C 1.148 178.434 177.300 -0.023 0.000 1.146 262 P CA 1.455 64.396 63.100 -0.266 0.000 0.808 262 P CB 0.007 31.331 31.700 -0.627 0.000 0.779 263 E N 0.317 120.545 120.200 0.046 0.000 2.333 263 E HA -0.186 4.166 4.350 0.003 0.000 0.200 263 E C 1.805 178.503 176.600 0.164 0.000 1.010 263 E CA 1.145 57.633 56.400 0.146 0.000 0.841 263 E CB -1.060 28.712 29.700 0.120 0.000 0.757 263 E HN 0.104 nan 8.360 nan 0.000 0.508 264 A N 0.204 123.081 122.820 0.096 0.000 1.978 264 A HA -0.146 4.175 4.320 0.003 0.000 0.220 264 A C 2.099 179.662 177.584 -0.035 0.000 1.170 264 A CA 1.272 53.288 52.037 -0.035 0.000 0.636 264 A CB -0.604 18.339 19.000 -0.096 0.000 0.810 264 A HN 0.374 nan 8.150 nan 0.000 0.448 265 L N -2.324 118.892 121.223 -0.011 0.000 2.353 265 L HA -0.100 4.241 4.340 0.003 0.000 0.220 265 L C 1.721 178.363 176.870 -0.381 0.000 1.133 265 L CA 0.917 55.647 54.840 -0.182 0.000 0.798 265 L CB -0.324 41.594 42.059 -0.235 0.000 0.922 265 L HN 0.456 nan 8.230 nan 0.000 0.445 266 F N -1.561 118.376 119.950 -0.022 0.000 2.712 266 F HA 0.171 4.700 4.527 0.003 0.000 0.297 266 F C 1.032 176.836 175.800 0.008 0.000 1.114 266 F CA -0.138 57.861 58.000 -0.003 0.000 1.305 266 F CB 0.540 39.539 39.000 -0.002 0.000 1.086 266 F HN -0.094 nan 8.300 nan 0.000 0.599 267 Q N 0.455 120.335 119.800 0.133 0.000 3.064 267 Q HA 0.205 4.547 4.340 0.003 0.000 0.258 267 Q C -2.123 173.827 176.000 -0.083 0.000 0.972 267 Q CA -1.582 54.269 55.803 0.080 0.000 0.761 267 Q CB 1.438 30.204 28.738 0.047 0.000 1.281 267 Q HN -0.020 nan 8.270 nan 0.000 0.455 268 P HA -0.255 nan 4.420 nan 0.000 0.216 268 P C 0.816 178.051 177.300 -0.110 0.000 1.150 268 P CA 1.512 64.563 63.100 -0.081 0.000 0.843 268 P CB 0.070 31.753 31.700 -0.029 0.000 0.787 269 H N -1.265 117.768 119.070 -0.062 0.000 2.518 269 H HA -0.072 4.486 4.556 0.003 0.000 0.292 269 H C 1.615 176.889 175.328 -0.090 0.000 1.068 269 H CA 0.851 56.862 56.048 -0.061 0.000 1.275 269 H CB -1.516 28.227 29.762 -0.031 0.000 1.375 269 H HN 0.107 nan 8.280 nan 0.000 0.563 270 L N 0.618 121.419 121.223 -0.702 0.000 2.131 270 L HA -0.068 4.273 4.340 0.003 0.000 0.210 270 L C 1.638 178.190 176.870 -0.531 0.000 1.092 270 L CA 1.342 55.826 54.840 -0.593 0.000 0.759 270 L CB -0.247 41.484 42.059 -0.546 0.000 0.903 270 L HN 0.572 nan 8.230 nan 0.000 0.435 271 I N -4.072 116.213 120.570 -0.474 0.000 3.654 271 I HA 0.279 4.451 4.170 0.003 0.000 0.337 271 I C -0.402 175.602 176.117 -0.190 0.000 1.568 271 I CA -0.546 60.517 61.300 -0.395 0.000 1.115 271 I CB 0.035 37.777 38.000 -0.430 0.000 1.300 271 I HN 0.076 nan 8.210 nan 0.000 0.471 272 N N 1.306 119.929 118.700 -0.128 0.000 2.708 272 N HA -0.116 4.626 4.740 0.003 0.000 0.255 272 N C -0.813 174.669 175.510 -0.048 0.000 1.046 272 N CA 0.562 53.579 53.050 -0.056 0.000 0.715 272 N CB -1.008 37.451 38.487 -0.046 0.000 0.895 272 N HN 0.373 nan 8.380 nan 0.000 0.545 273 V N 0.438 120.327 119.914 -0.041 0.000 2.638 273 V HA 0.241 4.362 4.120 0.003 0.000 0.306 273 V C 0.505 176.595 176.094 -0.006 0.000 1.052 273 V CA -0.856 61.423 62.300 -0.034 0.000 0.885 273 V CB 2.427 34.217 31.823 -0.056 0.000 0.999 273 V HN 0.143 nan 8.190 nan 0.000 0.424 274 E N 2.344 122.541 120.200 -0.006 0.000 2.374 274 E HA 0.620 4.972 4.350 0.003 0.000 0.260 274 E C 0.553 177.154 176.600 0.000 0.000 1.101 274 E CA 0.541 56.942 56.400 0.003 0.000 0.907 274 E CB 1.228 30.927 29.700 -0.002 0.000 1.014 274 E HN 1.124 nan 8.360 nan 0.000 0.427 275 G N -0.493 108.311 108.800 0.008 0.000 2.434 275 G HA2 -0.050 3.912 3.960 0.003 0.000 0.671 275 G HA3 -0.050 3.912 3.960 0.003 0.000 0.671 275 G C -0.489 174.422 174.900 0.018 0.000 1.280 275 G CA -0.571 44.533 45.100 0.007 0.000 0.975 275 G HN 0.706 nan 8.290 nan 0.000 0.510 276 V N -1.259 118.666 119.914 0.017 0.000 3.211 276 V HA 0.987 5.109 4.120 0.003 0.000 0.319 276 V C 1.312 177.412 176.094 0.010 0.000 1.096 276 V CA 0.187 62.505 62.300 0.031 0.000 1.029 276 V CB 1.135 32.986 31.823 0.046 0.000 1.137 276 V HN 2.325 nan 8.190 nan 0.000 0.453 277 G N -0.961 107.851 108.800 0.021 0.000 2.599 277 G HA2 0.376 4.338 3.960 0.003 0.000 0.264 277 G HA3 0.376 4.338 3.960 0.003 0.000 0.264 277 G C 0.758 175.594 174.900 -0.107 0.000 1.200 277 G CA 0.084 45.158 45.100 -0.043 0.000 0.896 277 G HN 1.211 nan 8.290 nan 0.000 0.536 278 V N 1.299 121.044 119.914 -0.281 0.000 2.324 278 V HA -0.227 3.894 4.120 0.003 0.000 0.250 278 V C 2.920 178.937 176.094 -0.129 0.000 1.060 278 V CA 3.293 65.437 62.300 -0.260 0.000 1.042 278 V CB -0.834 30.732 31.823 -0.428 0.000 0.650 278 V HN 0.878 nan 8.190 nan 0.000 0.450 279 A N -0.689 122.074 122.820 -0.095 0.000 1.841 279 A HA -0.267 4.055 4.320 0.003 0.000 0.214 279 A C 2.238 179.906 177.584 0.140 0.000 1.195 279 A CA 1.932 54.034 52.037 0.109 0.000 0.611 279 A CB -0.849 18.313 19.000 0.270 0.000 0.835 279 A HN 0.697 nan 8.150 nan 0.000 0.443 280 E N -0.430 119.846 120.200 0.126 0.000 2.160 280 E HA -0.174 4.178 4.350 0.003 0.000 0.195 280 E C 1.900 178.606 176.600 0.177 0.000 0.991 280 E CA 0.914 57.415 56.400 0.168 0.000 0.810 280 E CB -0.176 29.597 29.700 0.121 0.000 0.742 280 E HN 0.580 nan 8.360 nan 0.000 0.466 281 L N 0.499 121.776 121.223 0.090 0.000 2.093 281 L HA -0.150 4.192 4.340 0.003 0.000 0.208 281 L C 2.407 179.319 176.870 0.070 0.000 1.085 281 L CA 0.690 55.562 54.840 0.054 0.000 0.755 281 L CB -0.147 41.910 42.059 -0.003 0.000 0.904 281 L HN 0.314 nan 8.230 nan 0.000 0.435 282 L N -0.938 120.345 121.223 0.100 0.000 2.056 282 L HA -0.215 4.126 4.340 0.003 0.000 0.207 282 L C 2.231 179.216 176.870 0.192 0.000 1.078 282 L CA 1.616 56.523 54.840 0.113 0.000 0.749 282 L CB -0.711 41.427 42.059 0.133 0.000 0.901 282 L HN 0.161 nan 8.230 nan 0.000 0.433 283 F N 0.750 120.767 119.950 0.111 0.000 2.102 283 F HA -0.232 4.297 4.527 0.003 0.000 0.298 283 F C 2.180 178.047 175.800 0.112 0.000 1.105 283 F CA 2.183 60.285 58.000 0.171 0.000 1.239 283 F CB -0.657 38.444 39.000 0.168 0.000 0.991 283 F HN 0.285 nan 8.300 nan 0.000 0.474 284 N N -1.020 117.704 118.700 0.042 0.000 2.120 284 N HA -0.180 4.561 4.740 0.003 0.000 0.188 284 N C 1.665 177.103 175.510 -0.120 0.000 1.024 284 N CA 1.753 54.748 53.050 -0.092 0.000 0.852 284 N CB -0.400 38.093 38.487 0.010 0.000 1.003 284 N HN 0.249 nan 8.380 nan 0.000 0.424 285 T N 1.583 116.092 114.554 -0.075 0.000 2.652 285 T HA -0.108 4.244 4.350 0.003 0.000 0.267 285 T C 1.971 176.588 174.700 -0.139 0.000 1.039 285 T CA 0.937 62.973 62.100 -0.107 0.000 1.153 285 T CB -0.253 68.554 68.868 -0.102 0.000 0.863 285 T HN 0.191 nan 8.240 nan 0.000 0.428 286 I N 0.782 121.258 120.570 -0.156 0.000 2.315 286 I HA -0.156 4.015 4.170 0.003 0.000 0.248 286 I C 2.850 178.841 176.117 -0.211 0.000 1.117 286 I CA 1.011 62.195 61.300 -0.193 0.000 1.404 286 I CB -0.332 37.431 38.000 -0.396 0.000 1.071 286 I HN 0.209 nan 8.210 nan 0.000 0.419 287 Q N 0.630 120.261 119.800 -0.282 0.000 2.079 287 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 287 Q C 2.364 178.267 176.000 -0.162 0.000 0.974 287 Q CA 1.645 57.286 55.803 -0.269 0.000 0.840 287 Q CB -0.413 28.038 28.738 -0.478 0.000 0.898 287 Q HN 0.518 nan 8.270 nan 0.000 0.430 288 A N 0.754 123.487 122.820 -0.146 0.000 2.216 288 A HA 0.199 4.521 4.320 0.003 0.000 0.214 288 A C 1.246 178.780 177.584 -0.083 0.000 1.160 288 A CA 0.825 52.802 52.037 -0.100 0.000 0.725 288 A CB -0.343 18.601 19.000 -0.093 0.000 0.784 288 A HN 0.292 nan 8.150 nan 0.000 0.472 289 A N 0.617 123.391 122.820 -0.078 0.000 2.275 289 A HA 0.475 4.797 4.320 0.003 0.000 0.282 289 A C 0.529 178.079 177.584 -0.058 0.000 1.275 289 A CA 0.023 52.034 52.037 -0.043 0.000 0.842 289 A CB -0.205 18.834 19.000 0.065 0.000 1.280 289 A HN 0.569 nan 8.150 nan 0.000 0.508 290 D N -1.433 118.919 120.400 -0.079 0.000 2.054 290 D HA 0.027 4.669 4.640 0.003 0.000 0.241 290 D C 0.440 176.691 176.300 -0.080 0.000 1.276 290 D CA 0.407 54.350 54.000 -0.096 0.000 0.947 290 D CB 0.111 40.816 40.800 -0.158 0.000 1.340 290 D HN 0.127 nan 8.370 nan 0.000 0.538 291 I N -0.954 119.574 120.570 -0.070 0.000 4.442 291 I HA 0.143 4.315 4.170 0.003 0.000 0.331 291 I C 0.141 176.238 176.117 -0.034 0.000 1.364 291 I CA -0.033 61.245 61.300 -0.037 0.000 1.207 291 I CB -0.246 37.745 38.000 -0.015 0.000 1.298 291 I HN 0.246 nan 8.210 nan 0.000 0.463 292 D N 1.237 121.596 120.400 -0.067 0.000 2.805 292 D HA -0.013 4.628 4.640 0.003 0.000 0.271 292 D C 1.922 178.175 176.300 -0.078 0.000 1.166 292 D CA 1.713 55.682 54.000 -0.052 0.000 1.004 292 D CB -0.293 40.477 40.800 -0.048 0.000 1.136 292 D HN 0.178 nan 8.370 nan 0.000 0.444 293 T N -1.191 113.270 114.554 -0.154 0.000 3.317 293 T HA 0.135 4.486 4.350 0.003 0.000 0.250 293 T C 1.514 175.975 174.700 -0.398 0.000 1.106 293 T CA -0.027 61.935 62.100 -0.229 0.000 0.986 293 T CB 0.227 68.963 68.868 -0.220 0.000 1.010 293 T HN -0.063 nan 8.240 nan 0.000 0.560 294 R N 1.023 121.380 120.500 -0.238 0.000 2.090 294 R HA 0.019 4.361 4.340 0.003 0.000 0.228 294 R C 2.344 178.594 176.300 -0.084 0.000 1.110 294 R CA 1.323 57.309 56.100 -0.190 0.000 0.973 294 R CB -0.315 29.925 30.300 -0.100 0.000 0.869 294 R HN 0.378 nan 8.270 nan 0.000 0.440 295 S N 0.408 116.128 115.700 0.034 0.000 2.423 295 S HA -0.121 4.350 4.470 0.003 0.000 0.231 295 S C 1.523 176.218 174.600 0.159 0.000 1.014 295 S CA 1.154 59.455 58.200 0.168 0.000 0.965 295 S CB -0.107 63.174 63.200 0.135 0.000 0.785 295 S HN 0.333 nan 8.310 nan 0.000 0.495 296 E N 1.495 121.732 120.200 0.062 0.000 2.051 296 E HA -0.069 4.282 4.350 0.003 0.000 0.192 296 E C 1.542 178.310 176.600 0.280 0.000 0.991 296 E CA 1.419 57.887 56.400 0.113 0.000 0.799 296 E CB -0.425 29.254 29.700 -0.036 0.000 0.748 296 E HN 0.628 nan 8.360 nan 0.000 0.449 297 F N -0.972 119.034 119.950 0.094 0.000 2.102 297 F HA -0.226 4.303 4.527 0.003 0.000 0.298 297 F C 2.083 177.948 175.800 0.109 0.000 1.105 297 F CA 0.849 58.883 58.000 0.057 0.000 1.239 297 F CB -0.371 38.577 39.000 -0.086 0.000 0.991 297 F HN 0.118 nan 8.300 nan 0.000 0.474 298 Y N 0.754 121.217 120.300 0.271 0.000 2.241 298 Y HA -0.279 4.273 4.550 0.003 0.000 0.286 298 Y C 2.164 178.109 175.900 0.074 0.000 1.166 298 Y CA 1.250 59.430 58.100 0.134 0.000 1.203 298 Y CB -0.221 38.276 38.460 0.063 0.000 0.977 298 Y HN 0.093 nan 8.280 nan 0.000 0.529 299 K N -0.768 119.775 120.400 0.239 0.000 2.417 299 K HA 0.045 4.367 4.320 0.003 0.000 0.196 299 K C -0.649 175.793 176.600 -0.264 0.000 1.023 299 K CA 0.504 56.792 56.287 0.002 0.000 1.122 299 K CB -0.028 32.456 32.500 -0.027 0.000 0.850 299 K HN 0.316 nan 8.250 nan 0.000 0.521 300 H N 0.721 119.884 119.070 0.155 0.000 2.825 300 H HA 0.352 4.910 4.556 0.003 0.000 0.226 300 H C -1.211 174.178 175.328 0.102 0.000 1.414 300 H CA -0.454 55.667 56.048 0.122 0.000 1.198 300 H CB 0.372 30.212 29.762 0.130 0.000 2.013 300 H HN 0.067 nan 8.280 nan 0.000 0.530 301 I N 1.757 122.414 120.570 0.145 0.000 2.312 301 I HA 0.166 4.337 4.170 0.003 0.000 0.291 301 I C -0.270 175.899 176.117 0.085 0.000 1.031 301 I CA -0.552 60.812 61.300 0.107 0.000 1.293 301 I CB 1.103 39.173 38.000 0.117 0.000 1.403 301 I HN 0.122 nan 8.210 nan 0.000 0.484 302 V N 8.408 128.365 119.914 0.072 0.000 2.555 302 V HA 0.455 4.577 4.120 0.003 0.000 0.302 302 V C -0.552 175.575 176.094 0.055 0.000 1.038 302 V CA -0.649 61.690 62.300 0.066 0.000 0.887 302 V CB 1.866 33.731 31.823 0.070 0.000 0.991 302 V HN 0.401 nan 8.190 nan 0.000 0.434 303 L N 5.384 126.642 121.223 0.058 0.000 2.334 303 L HA 0.717 5.058 4.340 0.003 0.000 0.277 303 L C 0.261 177.164 176.870 0.055 0.000 1.075 303 L CA 0.691 55.567 54.840 0.059 0.000 0.804 303 L CB 1.396 43.495 42.059 0.067 0.000 1.174 303 L HN 0.802 nan 8.230 nan 0.000 0.438 304 S N 0.782 116.516 115.700 0.057 0.000 2.556 304 S HA 0.872 5.343 4.470 0.003 0.000 0.271 304 S C -0.640 173.998 174.600 0.063 0.000 1.135 304 S CA 0.130 58.367 58.200 0.060 0.000 0.858 304 S CB 1.521 64.760 63.200 0.065 0.000 1.114 304 S HN 1.299 nan 8.310 nan 0.000 0.468 305 G N 1.350 110.189 108.800 0.066 0.000 2.650 305 G HA2 0.189 4.150 3.960 0.003 0.000 0.686 305 G HA3 0.189 4.150 3.960 0.003 0.000 0.686 305 G C 0.704 175.615 174.900 0.019 0.000 1.205 305 G CA -0.019 45.120 45.100 0.065 0.000 0.781 305 G HN 1.487 nan 8.290 nan 0.000 0.648 306 G N -0.231 108.570 108.800 0.001 0.000 2.422 306 G HA2 0.036 3.998 3.960 0.003 0.000 0.218 306 G HA3 0.036 3.998 3.960 0.003 0.000 0.218 306 G C 1.910 176.736 174.900 -0.123 0.000 1.146 306 G CA 1.898 46.949 45.100 -0.082 0.000 0.769 306 G HN 1.438 nan 8.290 nan 0.000 0.547 307 S N 0.144 115.818 115.700 -0.043 0.000 2.603 307 S HA -0.003 4.468 4.470 0.003 0.000 0.229 307 S C 2.102 176.751 174.600 0.082 0.000 0.972 307 S CA 1.278 59.476 58.200 -0.003 0.000 0.935 307 S CB -0.133 63.144 63.200 0.129 0.000 0.769 307 S HN 0.688 nan 8.310 nan 0.000 0.536 308 T N -1.914 112.660 114.554 0.033 0.000 3.092 308 T HA 0.274 4.626 4.350 0.003 0.000 0.258 308 T C 1.280 176.012 174.700 0.054 0.000 1.031 308 T CA -0.223 61.938 62.100 0.100 0.000 0.925 308 T CB -0.068 68.848 68.868 0.080 0.000 1.036 308 T HN 0.098 nan 8.240 nan 0.000 0.544 309 M N 0.579 120.132 119.600 -0.078 0.000 2.492 309 M HA 0.266 4.748 4.480 0.003 0.000 0.262 309 M C -0.288 175.988 176.300 -0.041 0.000 1.090 309 M CA -0.407 54.835 55.300 -0.097 0.000 1.110 309 M CB -1.260 31.230 32.600 -0.184 0.000 1.407 309 M HN 0.275 nan 8.290 nan 0.000 0.470 310 Y N 1.948 122.292 120.300 0.075 0.000 2.865 310 Y HA -0.016 4.536 4.550 0.003 0.000 0.338 310 Y C -1.677 174.298 175.900 0.124 0.000 1.269 310 Y CA -1.558 56.611 58.100 0.115 0.000 1.585 310 Y CB -1.061 37.486 38.460 0.145 0.000 1.224 310 Y HN 0.099 nan 8.280 nan 0.000 0.554 311 P HA 0.057 nan 4.420 nan 0.000 0.263 311 P C 0.851 178.272 177.300 0.201 0.000 1.195 311 P CA 1.680 64.877 63.100 0.162 0.000 0.762 311 P CB 0.589 32.335 31.700 0.078 0.000 0.799 312 G N 2.322 111.202 108.800 0.133 0.000 2.234 312 G HA2 -0.322 3.640 3.960 0.003 0.000 0.235 312 G HA3 -0.322 3.640 3.960 0.003 0.000 0.235 312 G C 0.751 175.752 174.900 0.169 0.000 0.997 312 G CA 0.254 45.434 45.100 0.133 0.000 0.623 312 G HN 0.548 nan 8.290 nan 0.000 0.514 313 L N 2.196 123.548 121.223 0.215 0.000 1.997 313 L HA 0.053 4.395 4.340 0.003 0.000 0.216 313 L C 0.474 177.475 176.870 0.217 0.000 1.074 313 L CA 3.569 58.562 54.840 0.255 0.000 0.763 313 L CB -1.430 40.809 42.059 0.300 0.000 0.890 313 L HN 0.269 nan 8.230 nan 0.000 0.434 314 P HA -0.135 nan 4.420 nan 0.000 0.215 314 P C 1.852 179.231 177.300 0.132 0.000 1.157 314 P CA 2.107 65.286 63.100 0.131 0.000 0.874 314 P CB -0.082 31.672 31.700 0.089 0.000 0.790 315 S N -0.708 115.067 115.700 0.124 0.000 2.382 315 S HA -0.170 4.302 4.470 0.003 0.000 0.228 315 S C 2.041 176.805 174.600 0.274 0.000 1.027 315 S CA 1.303 59.597 58.200 0.156 0.000 0.991 315 S CB -0.632 62.596 63.200 0.046 0.000 0.823 315 S HN 0.063 nan 8.310 nan 0.000 0.469 316 R N 1.668 122.298 120.500 0.216 0.000 2.092 316 R HA 0.124 4.465 4.340 0.003 0.000 0.231 316 R C 1.963 178.299 176.300 0.060 0.000 1.119 316 R CA 1.187 57.316 56.100 0.049 0.000 0.970 316 R CB -0.899 29.301 30.300 -0.167 0.000 0.864 316 R HN 0.394 nan 8.270 nan 0.000 0.440 317 L N 0.088 121.428 121.223 0.195 0.000 2.017 317 L HA -0.158 4.183 4.340 0.003 0.000 0.208 317 L C 2.328 179.281 176.870 0.137 0.000 1.073 317 L CA 1.901 56.883 54.840 0.238 0.000 0.745 317 L CB -0.466 41.729 42.059 0.226 0.000 0.894 317 L HN 0.312 nan 8.230 nan 0.000 0.432 318 E N -0.258 120.010 120.200 0.112 0.000 2.038 318 E HA -0.278 4.074 4.350 0.003 0.000 0.195 318 E C 2.292 178.912 176.600 0.035 0.000 1.000 318 E CA 1.249 57.690 56.400 0.068 0.000 0.803 318 E CB -0.142 29.602 29.700 0.074 0.000 0.750 318 E HN 0.273 nan 8.360 nan 0.000 0.448 319 R N 0.968 121.494 120.500 0.043 0.000 2.127 319 R HA -0.214 4.127 4.340 0.003 0.000 0.238 319 R C 2.002 178.248 176.300 -0.090 0.000 1.134 319 R CA 1.686 57.754 56.100 -0.053 0.000 0.975 319 R CB -0.000 30.150 30.300 -0.249 0.000 0.865 319 R HN 0.120 nan 8.270 nan 0.000 0.447 320 E N 0.037 120.204 120.200 -0.056 0.000 2.158 320 E HA -0.071 4.280 4.350 0.003 0.000 0.191 320 E C 1.934 178.501 176.600 -0.055 0.000 0.982 320 E CA 0.626 57.001 56.400 -0.041 0.000 0.823 320 E CB 0.095 29.828 29.700 0.054 0.000 0.766 320 E HN 0.345 nan 8.360 nan 0.000 0.468 321 L N 0.405 121.613 121.223 -0.025 0.000 2.156 321 L HA -0.100 4.241 4.340 0.003 0.000 0.208 321 L C 2.261 179.065 176.870 -0.111 0.000 1.095 321 L CA 0.923 55.727 54.840 -0.059 0.000 0.770 321 L CB -0.208 41.857 42.059 0.009 0.000 0.914 321 L HN 0.062 nan 8.230 nan 0.000 0.439 322 K N -0.201 120.151 120.400 -0.080 0.000 2.097 322 K HA -0.165 4.156 4.320 0.003 0.000 0.205 322 K C 2.089 178.664 176.600 -0.042 0.000 1.050 322 K CA 1.114 57.370 56.287 -0.051 0.000 0.938 322 K CB -0.058 32.419 32.500 -0.038 0.000 0.718 322 K HN 0.402 nan 8.250 nan 0.000 0.442 323 Q N 0.773 120.521 119.800 -0.086 0.000 2.046 323 Q HA -0.095 4.247 4.340 0.003 0.000 0.200 323 Q C 2.262 178.170 176.000 -0.154 0.000 0.975 323 Q CA 1.170 56.912 55.803 -0.101 0.000 0.836 323 Q CB -0.114 28.560 28.738 -0.106 0.000 0.896 323 Q HN 0.254 nan 8.270 nan 0.000 0.428 324 L N -0.691 120.367 121.223 -0.276 0.000 1.976 324 L HA -0.232 4.110 4.340 0.003 0.000 0.209 324 L C 2.403 178.964 176.870 -0.515 0.000 1.071 324 L CA 1.413 55.927 54.840 -0.543 0.000 0.746 324 L CB -0.678 40.748 42.059 -1.054 0.000 0.890 324 L HN 0.245 nan 8.230 nan 0.000 0.432 325 Y N 0.613 120.587 120.300 -0.543 0.000 2.069 325 Y HA -0.359 4.192 4.550 0.003 0.000 0.278 325 Y C 2.442 178.311 175.900 -0.052 0.000 1.175 325 Y CA 1.945 59.965 58.100 -0.133 0.000 1.134 325 Y CB -0.430 37.992 38.460 -0.063 0.000 0.965 325 Y HN 0.057 nan 8.280 nan 0.000 0.498 326 L N 0.720 121.946 121.223 0.005 0.000 1.956 326 L HA -0.264 4.078 4.340 0.003 0.000 0.216 326 L C 2.443 179.263 176.870 -0.084 0.000 1.073 326 L CA 2.740 57.555 54.840 -0.041 0.000 0.762 326 L CB -1.234 40.816 42.059 -0.014 0.000 0.889 326 L HN 0.487 nan 8.230 nan 0.000 0.433 327 E N -0.528 119.624 120.200 -0.080 0.000 2.051 327 E HA -0.229 4.123 4.350 0.003 0.000 0.192 327 E C 1.938 178.513 176.600 -0.042 0.000 0.991 327 E CA 1.308 57.672 56.400 -0.060 0.000 0.799 327 E CB -0.106 29.558 29.700 -0.060 0.000 0.748 327 E HN 0.549 nan 8.360 nan 0.000 0.449 328 R N -0.485 119.999 120.500 -0.027 0.000 2.359 328 R HA 0.138 4.480 4.340 0.003 0.000 0.231 328 R C 0.982 177.325 176.300 0.072 0.000 0.913 328 R CA -0.043 56.100 56.100 0.072 0.000 1.075 328 R CB 1.041 31.478 30.300 0.228 0.000 1.087 328 R HN 0.107 nan 8.270 nan 0.000 0.515 329 V N -0.871 118.994 119.914 -0.081 0.000 3.155 329 V HA 0.025 4.147 4.120 0.003 0.000 0.225 329 V C 1.102 177.046 176.094 -0.250 0.000 1.462 329 V CA 0.141 62.323 62.300 -0.197 0.000 1.270 329 V CB 0.488 32.039 31.823 -0.453 0.000 1.112 329 V HN 0.135 nan 8.190 nan 0.000 0.479 330 L N 0.888 121.940 121.223 -0.285 0.000 2.592 330 L HA 0.278 4.620 4.340 0.003 0.000 0.227 330 L C 1.984 178.801 176.870 -0.088 0.000 1.127 330 L CA 0.916 55.653 54.840 -0.171 0.000 0.884 330 L CB -0.534 41.440 42.059 -0.142 0.000 1.065 330 L HN 0.533 nan 8.230 nan 0.000 0.457 331 K N 0.200 120.553 120.400 -0.078 0.000 3.553 331 K HA -0.284 4.038 4.320 0.003 0.000 0.280 331 K C 1.195 177.774 176.600 -0.036 0.000 1.061 331 K CA 1.781 58.042 56.287 -0.044 0.000 1.101 331 K CB -2.406 30.076 32.500 -0.031 0.000 1.421 331 K HN 0.770 nan 8.250 nan 0.000 0.440 332 G N -3.051 105.725 108.800 -0.039 0.000 2.507 332 G HA2 0.463 4.424 3.960 0.003 0.000 0.205 332 G HA3 0.463 4.424 3.960 0.003 0.000 0.205 332 G C 0.256 175.146 174.900 -0.018 0.000 0.996 332 G CA 0.964 46.048 45.100 -0.027 0.000 0.776 332 G HN 1.933 nan 8.290 nan 0.000 0.532 333 D N 0.796 121.185 120.400 -0.018 0.000 2.398 333 D HA 0.738 5.380 4.640 0.003 0.000 0.250 333 D C 1.792 178.094 176.300 0.003 0.000 1.287 333 D CA 0.512 54.508 54.000 -0.006 0.000 0.992 333 D CB 0.485 41.282 40.800 -0.005 0.000 1.071 333 D HN 1.374 nan 8.370 nan 0.000 0.514 334 V N 0.488 120.403 119.914 0.002 0.000 2.688 334 V HA 0.090 4.212 4.120 0.003 0.000 0.256 334 V C 2.491 178.594 176.094 0.014 0.000 1.084 334 V CA 2.971 65.275 62.300 0.007 0.000 1.103 334 V CB -1.065 30.760 31.823 0.002 0.000 0.688 334 V HN 0.783 nan 8.190 nan 0.000 0.480 335 E N 0.353 120.562 120.200 0.014 0.000 2.216 335 E HA 0.007 4.358 4.350 0.003 0.000 0.192 335 E C 2.266 178.882 176.600 0.027 0.000 0.988 335 E CA 1.602 58.012 56.400 0.017 0.000 0.834 335 E CB -0.699 29.009 29.700 0.013 0.000 0.772 335 E HN 0.886 nan 8.360 nan 0.000 0.479 336 K N -0.082 120.338 120.400 0.033 0.000 2.305 336 K HA 0.478 4.799 4.320 0.003 0.000 0.199 336 K C 2.627 179.276 176.600 0.082 0.000 1.047 336 K CA 1.258 57.577 56.287 0.053 0.000 0.976 336 K CB -1.483 31.046 32.500 0.048 0.000 0.765 336 K HN 1.005 nan 8.250 nan 0.000 0.474 337 L N 0.668 121.936 121.223 0.075 0.000 2.137 337 L HA -0.046 4.296 4.340 0.003 0.000 0.213 337 L C 2.955 179.862 176.870 0.061 0.000 1.085 337 L CA 3.293 58.188 54.840 0.093 0.000 0.760 337 L CB -2.100 39.993 42.059 0.058 0.000 0.893 337 L HN 0.720 nan 8.230 nan 0.000 0.434 338 S N -0.198 115.527 115.700 0.041 0.000 2.419 338 S HA 0.000 4.472 4.470 0.003 0.000 0.233 338 S C 2.347 176.960 174.600 0.022 0.000 1.016 338 S CA 1.920 60.134 58.200 0.023 0.000 0.974 338 S CB -0.636 62.576 63.200 0.020 0.000 0.786 338 S HN 1.025 nan 8.310 nan 0.000 0.492 339 K N -0.073 120.354 120.400 0.045 0.000 2.487 339 K HA 0.536 4.857 4.320 0.003 0.000 0.192 339 K C 0.675 177.288 176.600 0.022 0.000 1.027 339 K CA 0.529 56.843 56.287 0.045 0.000 1.054 339 K CB -1.694 30.849 32.500 0.073 0.000 0.824 339 K HN 0.858 nan 8.250 nan 0.000 0.510 340 F N 2.145 122.088 119.950 -0.011 0.000 2.464 340 F HA 0.591 5.120 4.527 0.003 0.000 0.353 340 F C 0.885 176.575 175.800 -0.183 0.000 1.191 340 F CA -0.823 57.068 58.000 -0.183 0.000 1.147 340 F CB -1.062 37.783 39.000 -0.257 0.000 1.294 340 F HN 0.435 nan 8.300 nan 0.000 0.583 341 K N 4.496 124.802 120.400 -0.156 0.000 2.250 341 K HA 0.627 4.949 4.320 0.003 0.000 0.285 341 K C -0.559 175.957 176.600 -0.140 0.000 1.097 341 K CA -0.135 56.090 56.287 -0.105 0.000 0.913 341 K CB -0.126 32.348 32.500 -0.044 0.000 1.179 341 K HN 0.877 nan 8.250 nan 0.000 0.462 342 I N 2.328 122.815 120.570 -0.138 0.000 2.382 342 I HA 0.506 4.678 4.170 0.003 0.000 0.285 342 I C 0.597 176.682 176.117 -0.052 0.000 1.007 342 I CA -0.994 60.232 61.300 -0.123 0.000 1.142 342 I CB 1.819 39.720 38.000 -0.164 0.000 1.289 342 I HN 0.688 nan 8.210 nan 0.000 0.453 343 R N 6.950 127.433 120.500 -0.028 0.000 2.388 343 R HA 0.735 5.076 4.340 0.003 0.000 0.314 343 R C -1.006 175.293 176.300 -0.002 0.000 0.959 343 R CA -0.387 55.695 56.100 -0.031 0.000 0.851 343 R CB 0.986 31.240 30.300 -0.077 0.000 1.168 343 R HN 0.674 nan 8.270 nan 0.000 0.472 344 I N 2.959 123.539 120.570 0.018 0.000 2.337 344 I HA 0.321 4.493 4.170 0.003 0.000 0.285 344 I C 0.940 177.078 176.117 0.035 0.000 1.041 344 I CA -0.765 60.562 61.300 0.044 0.000 1.199 344 I CB 1.558 39.598 38.000 0.067 0.000 1.370 344 I HN 0.893 nan 8.210 nan 0.000 0.470 345 E N 5.642 125.863 120.200 0.034 0.000 2.328 345 E HA 0.101 4.452 4.350 0.003 0.000 0.265 345 E C -0.237 176.390 176.600 0.045 0.000 1.057 345 E CA -0.420 56.001 56.400 0.035 0.000 0.916 345 E CB 0.125 29.855 29.700 0.049 0.000 0.993 345 E HN 0.626 nan 8.360 nan 0.000 0.446 346 D N 2.462 122.885 120.400 0.038 0.000 2.513 346 D HA 0.278 4.919 4.640 0.003 0.000 0.295 346 D C -2.685 173.632 176.300 0.029 0.000 1.202 346 D CA -1.864 52.160 54.000 0.039 0.000 0.849 346 D CB 0.705 41.532 40.800 0.045 0.000 1.116 346 D HN 0.169 nan 8.370 nan 0.000 0.502 347 P HA 0.102 nan 4.420 nan 0.000 0.265 347 P C -1.755 175.553 177.300 0.013 0.000 1.193 347 P CA -0.790 62.324 63.100 0.024 0.000 0.765 347 P CB 0.585 32.304 31.700 0.032 0.000 0.823 348 P HA -0.192 nan 4.420 nan 0.000 0.216 348 P C 1.054 178.344 177.300 -0.017 0.000 1.153 348 P CA 1.887 64.984 63.100 -0.006 0.000 0.858 348 P CB -0.057 31.640 31.700 -0.004 0.000 0.789 349 R N 0.408 120.907 120.500 -0.003 0.000 2.752 349 R HA 0.135 4.477 4.340 0.003 0.000 0.279 349 R C 1.598 177.902 176.300 0.006 0.000 1.212 349 R CA 0.174 56.271 56.100 -0.006 0.000 1.169 349 R CB -1.768 28.548 30.300 0.027 0.000 1.286 349 R HN 0.415 nan 8.270 nan 0.000 0.564 350 R N -0.397 120.103 120.500 -0.001 0.000 2.237 350 R HA -0.064 4.278 4.340 0.003 0.000 0.219 350 R C 1.882 178.186 176.300 0.006 0.000 1.080 350 R CA 1.339 57.450 56.100 0.018 0.000 0.995 350 R CB -0.267 30.046 30.300 0.021 0.000 0.875 350 R HN 0.412 nan 8.270 nan 0.000 0.462 351 K N 0.956 121.312 120.400 -0.073 0.000 2.160 351 K HA -0.179 4.143 4.320 0.003 0.000 0.206 351 K C 0.108 176.719 176.600 0.019 0.000 1.047 351 K CA 1.669 57.870 56.287 -0.144 0.000 0.930 351 K CB 0.005 32.264 32.500 -0.403 0.000 0.720 351 K HN 0.564 nan 8.250 nan 0.000 0.450 352 H N -1.355 117.731 119.070 0.027 0.000 2.779 352 H HA 0.099 4.656 4.556 0.003 0.000 0.230 352 H C 0.229 175.631 175.328 0.122 0.000 1.365 352 H CA -0.593 55.496 56.048 0.068 0.000 1.086 352 H CB 0.776 30.571 29.762 0.055 0.000 2.038 352 H HN 0.073 nan 8.280 nan 0.000 0.558 353 M N 0.448 120.160 119.600 0.187 0.000 2.229 353 M HA -0.090 4.391 4.480 0.003 0.000 0.264 353 M C 1.345 177.718 176.300 0.122 0.000 1.063 353 M CA 1.267 56.645 55.300 0.130 0.000 1.114 353 M CB -0.111 32.541 32.600 0.087 0.000 1.387 353 M HN 0.267 nan 8.290 nan 0.000 0.420 354 V N -0.238 119.759 119.914 0.139 0.000 2.270 354 V HA -0.243 3.878 4.120 0.003 0.000 0.245 354 V C 2.158 178.325 176.094 0.123 0.000 1.043 354 V CA 1.994 64.362 62.300 0.113 0.000 1.014 354 V CB -1.039 30.852 31.823 0.113 0.000 0.645 354 V HN 0.527 nan 8.190 nan 0.000 0.447 355 F N 1.346 121.316 119.950 0.032 0.000 2.046 355 F HA -0.232 4.297 4.527 0.003 0.000 0.297 355 F C 2.345 178.166 175.800 0.035 0.000 1.123 355 F CA 2.232 60.242 58.000 0.016 0.000 1.199 355 F CB -0.758 38.227 39.000 -0.024 0.000 0.972 355 F HN 0.105 nan 8.300 nan 0.000 0.474 356 L N 0.630 121.902 121.223 0.083 0.000 2.103 356 L HA -0.134 4.207 4.340 0.003 0.000 0.215 356 L C 2.575 179.376 176.870 -0.116 0.000 1.080 356 L CA 2.698 57.523 54.840 -0.025 0.000 0.764 356 L CB -2.415 39.709 42.059 0.109 0.000 0.890 356 L HN 0.499 nan 8.230 nan 0.000 0.435 357 G N -0.868 107.896 108.800 -0.060 0.000 2.524 357 G HA2 -0.020 3.941 3.960 0.003 0.000 0.215 357 G HA3 -0.020 3.941 3.960 0.003 0.000 0.215 357 G C 1.810 176.650 174.900 -0.100 0.000 1.239 357 G CA 1.222 46.292 45.100 -0.050 0.000 0.798 357 G HN 0.961 nan 8.290 nan 0.000 0.557 358 G N 1.180 109.906 108.800 -0.124 0.000 2.469 358 G HA2 -0.039 3.922 3.960 0.003 0.000 0.220 358 G HA3 -0.039 3.922 3.960 0.003 0.000 0.220 358 G C 2.066 176.845 174.900 -0.202 0.000 1.136 358 G CA 1.764 46.785 45.100 -0.132 0.000 0.759 358 G HN 0.738 nan 8.290 nan 0.000 0.562 359 A N 0.417 123.008 122.820 -0.381 0.000 1.908 359 A HA 0.180 4.502 4.320 0.003 0.000 0.218 359 A C 2.784 180.271 177.584 -0.162 0.000 1.181 359 A CA 2.769 54.587 52.037 -0.365 0.000 0.627 359 A CB -0.869 17.796 19.000 -0.558 0.000 0.818 359 A HN 1.013 nan 8.150 nan 0.000 0.445 360 V N -0.649 119.190 119.914 -0.125 0.000 2.323 360 V HA 0.111 4.232 4.120 0.003 0.000 0.244 360 V C 2.874 178.940 176.094 -0.046 0.000 1.041 360 V CA 2.708 64.971 62.300 -0.062 0.000 1.025 360 V CB -1.369 30.429 31.823 -0.041 0.000 0.656 360 V HN 0.856 nan 8.190 nan 0.000 0.451 361 L N -0.485 120.708 121.223 -0.049 0.000 2.549 361 L HA 0.649 4.990 4.340 0.003 0.000 0.230 361 L C 1.635 178.487 176.870 -0.029 0.000 1.162 361 L CA 1.581 56.402 54.840 -0.030 0.000 0.834 361 L CB -2.127 39.918 42.059 -0.023 0.000 0.947 361 L HN 0.933 nan 8.230 nan 0.000 0.452 362 A N 0.000 122.796 122.820 -0.040 0.000 2.254 362 A HA 0.000 4.322 4.320 0.003 0.000 0.244 362 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 362 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 362 A HN 0.000 nan 8.150 nan 0.000 0.486