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 3lqm_1_B DATA FIRST_RESID 20 DATA SEQUENCE MVPPPENVRM NSVNFKNILQ WESPAFAKGQ LTFTAQYLSY RIFQDKcMQT DATA SEQUENCE TLTEcDFSSL SKYGDHTLRV RAEFADEHSD WVQITFSPVD DTIIGPPGMQ DATA SEQUENCE VEVLADCLHM RFLAPKIENE YETWTMKNVY NSWTYNVQYW KQGTDEKFQI DATA SEQUENCE TPQYDFEVLR NLEPWTTYcV QVRGFLPDRN KAGEWSEPVc EQTTHD 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.355 176.300 0.091 0.000 1.140 20 M CA 0.000 55.331 55.300 0.052 0.000 0.988 20 M CB 0.000 32.616 32.600 0.026 0.000 1.302 21 V N 2.276 122.193 119.914 0.004 0.000 2.417 21 V HA 0.783 4.902 4.120 -0.003 0.000 0.291 21 V C -2.218 173.814 176.094 -0.105 0.000 1.024 21 V CA -1.159 61.078 62.300 -0.106 0.000 0.861 21 V CB 1.578 33.286 31.823 -0.190 0.000 0.985 21 V HN 0.840 nan 8.190 nan 0.000 0.436 22 P HA 0.341 nan 4.420 nan 0.000 0.278 22 P C -2.734 174.528 177.300 -0.064 0.000 1.238 22 P CA -1.727 61.348 63.100 -0.041 0.000 0.794 22 P CB 1.011 32.724 31.700 0.021 0.000 0.955 23 P HA 0.316 nan 4.420 nan 0.000 0.276 23 P C -2.632 174.685 177.300 0.030 0.000 1.261 23 P CA -2.097 60.987 63.100 -0.027 0.000 0.800 23 P CB -0.908 30.774 31.700 -0.031 0.000 1.066 24 P HA 0.180 nan 4.420 nan 0.000 0.269 24 P C -0.343 176.987 177.300 0.051 0.000 1.209 24 P CA 0.517 63.627 63.100 0.018 0.000 0.776 24 P CB 0.354 31.857 31.700 -0.329 0.000 0.876 25 E N 1.246 121.513 120.200 0.112 0.000 2.244 25 E HA 0.274 4.622 4.350 -0.003 0.000 0.266 25 E C -0.253 176.411 176.600 0.107 0.000 0.914 25 E CA -0.807 55.648 56.400 0.091 0.000 0.794 25 E CB 0.662 30.410 29.700 0.080 0.000 1.210 25 E HN 0.307 nan 8.360 nan 0.000 0.414 26 N N 0.716 119.462 118.700 0.076 0.000 2.714 26 N HA -0.172 4.567 4.740 -0.003 0.000 0.253 26 N C -1.431 174.135 175.510 0.094 0.000 1.024 26 N CA 0.222 53.312 53.050 0.067 0.000 0.726 26 N CB -1.017 37.500 38.487 0.050 0.000 0.908 26 N HN 0.220 nan 8.380 nan 0.000 0.542 27 V N 2.371 122.346 119.914 0.102 0.000 2.439 27 V HA 0.345 4.464 4.120 -0.003 0.000 0.271 27 V C 0.923 177.065 176.094 0.080 0.000 1.040 27 V CA 0.177 62.556 62.300 0.132 0.000 1.002 27 V CB 0.598 32.469 31.823 0.080 0.000 1.000 27 V HN 0.498 nan 8.190 nan 0.000 0.477 28 R N 4.834 125.380 120.500 0.077 0.000 2.739 28 R HA 0.604 4.942 4.340 -0.003 0.000 0.271 28 R C -1.302 174.976 176.300 -0.037 0.000 1.010 28 R CA -1.314 54.794 56.100 0.013 0.000 0.897 28 R CB 1.668 31.971 30.300 0.005 0.000 1.236 28 R HN 0.523 nan 8.270 nan 0.000 0.466 29 M N 2.470 121.994 119.600 -0.126 0.000 2.084 29 M HA 0.319 4.797 4.480 -0.003 0.000 0.351 29 M C -0.828 175.352 176.300 -0.200 0.000 1.240 29 M CA -0.472 54.660 55.300 -0.282 0.000 1.083 29 M CB 0.373 32.560 32.600 -0.688 0.000 1.593 29 M HN 0.578 nan 8.290 nan 0.000 0.463 30 N N 3.450 122.063 118.700 -0.144 0.000 2.589 30 N HA 0.232 4.970 4.740 -0.003 0.000 0.232 30 N C -1.823 173.639 175.510 -0.079 0.000 1.015 30 N CA 0.091 53.091 53.050 -0.083 0.000 0.931 30 N CB 0.578 39.030 38.487 -0.059 0.000 1.150 30 N HN 0.640 nan 8.380 nan 0.000 0.512 31 S N 3.061 118.728 115.700 -0.054 0.000 2.530 31 S HA 0.593 5.062 4.470 -0.003 0.000 0.322 31 S C -1.091 173.514 174.600 0.009 0.000 1.085 31 S CA -0.471 57.735 58.200 0.011 0.000 1.096 31 S CB 0.459 63.748 63.200 0.150 0.000 0.988 31 S HN 0.186 nan 8.310 nan 0.000 0.466 32 V N 5.907 125.820 119.914 -0.000 0.000 2.525 32 V HA 0.478 4.596 4.120 -0.003 0.000 0.299 32 V C -0.303 175.779 176.094 -0.020 0.000 1.034 32 V CA -1.011 61.279 62.300 -0.018 0.000 0.863 32 V CB 1.514 33.342 31.823 0.008 0.000 0.999 32 V HN 1.001 nan 8.190 nan 0.000 0.423 33 N N 4.345 122.993 118.700 -0.087 0.000 2.716 33 N HA -0.252 4.486 4.740 -0.003 0.000 0.250 33 N C 0.196 175.765 175.510 0.099 0.000 1.033 33 N CA 1.171 54.200 53.050 -0.035 0.000 0.727 33 N CB -1.025 37.512 38.487 0.084 0.000 0.950 33 N HN 0.873 nan 8.380 nan 0.000 0.541 34 F N -3.117 116.901 119.950 0.114 0.000 2.914 34 F HA -0.277 4.248 4.527 -0.003 0.000 0.304 34 F C 0.975 176.844 175.800 0.115 0.000 0.712 34 F CA 1.296 59.367 58.000 0.119 0.000 1.211 34 F CB -1.439 37.611 39.000 0.082 0.000 1.515 34 F HN 0.237 nan 8.300 nan 0.000 0.350 35 K N 2.054 122.563 120.400 0.180 0.000 2.231 35 K HA 0.231 4.550 4.320 -0.003 0.000 0.275 35 K C -0.168 176.499 176.600 0.111 0.000 1.105 35 K CA -0.265 56.100 56.287 0.130 0.000 0.931 35 K CB 0.167 32.716 32.500 0.082 0.000 1.296 35 K HN 0.054 nan 8.250 nan 0.000 0.446 36 N N 6.003 124.790 118.700 0.145 0.000 2.469 36 N HA 0.151 4.889 4.740 -0.003 0.000 0.239 36 N C -0.667 174.885 175.510 0.070 0.000 1.053 36 N CA -0.218 52.891 53.050 0.099 0.000 0.937 36 N CB 0.719 39.330 38.487 0.205 0.000 1.163 36 N HN 0.414 nan 8.380 nan 0.000 0.509 37 I N 2.794 123.370 120.570 0.009 0.000 2.330 37 I HA 0.195 4.363 4.170 -0.003 0.000 0.286 37 I C 0.266 176.399 176.117 0.027 0.000 1.025 37 I CA -0.957 60.362 61.300 0.032 0.000 1.197 37 I CB 0.839 38.831 38.000 -0.014 0.000 1.358 37 I HN 0.241 nan 8.210 nan 0.000 0.467 38 L N 8.112 129.441 121.223 0.175 0.000 2.410 38 L HA 0.220 4.558 4.340 -0.003 0.000 0.273 38 L C -0.052 176.920 176.870 0.170 0.000 1.144 38 L CA 0.720 55.685 54.840 0.207 0.000 0.863 38 L CB 0.288 42.615 42.059 0.446 0.000 1.140 38 L HN 0.597 nan 8.230 nan 0.000 0.463 39 Q N 4.286 124.146 119.800 0.100 0.000 2.451 39 Q HA 0.688 5.026 4.340 -0.003 0.000 0.281 39 Q C -1.647 174.415 176.000 0.104 0.000 1.099 39 Q CA -0.600 55.130 55.803 -0.121 0.000 0.806 39 Q CB 2.475 31.114 28.738 -0.166 0.000 1.419 39 Q HN 0.772 nan 8.270 nan 0.000 0.427 40 W N -0.746 120.480 121.300 -0.122 0.000 2.937 40 W HA 0.562 5.220 4.660 -0.003 0.000 0.360 40 W C -1.575 174.848 176.519 -0.160 0.000 1.215 40 W CA -0.807 56.454 57.345 -0.139 0.000 1.183 40 W CB 0.697 30.047 29.460 -0.183 0.000 1.458 40 W HN 0.392 nan 8.180 nan 0.000 0.574 41 E N 0.773 121.040 120.200 0.112 0.000 2.227 41 E HA 0.458 4.806 4.350 -0.003 0.000 0.268 41 E C -0.993 175.700 176.600 0.154 0.000 0.907 41 E CA -1.276 55.145 56.400 0.034 0.000 0.786 41 E CB 2.223 31.946 29.700 0.038 0.000 1.191 41 E HN 0.384 nan 8.360 nan 0.000 0.411 42 S N 2.737 118.520 115.700 0.138 0.000 2.531 42 S HA 0.217 4.685 4.470 -0.003 0.000 0.279 42 S C -1.926 172.795 174.600 0.200 0.000 1.305 42 S CA -1.252 57.113 58.200 0.275 0.000 1.058 42 S CB 0.302 63.686 63.200 0.307 0.000 0.899 42 S HN 0.308 nan 8.310 nan 0.000 0.493 43 P HA 0.302 nan 4.420 nan 0.000 0.276 43 P C -1.071 176.315 177.300 0.144 0.000 1.261 43 P CA -0.624 62.558 63.100 0.137 0.000 0.800 43 P CB 0.435 32.200 31.700 0.108 0.000 1.066 44 A N 0.844 123.737 122.820 0.121 0.000 2.488 44 A HA 0.394 4.713 4.320 -0.003 0.000 0.249 44 A C -0.747 176.959 177.584 0.203 0.000 1.083 44 A CA 0.258 52.368 52.037 0.121 0.000 0.768 44 A CB -0.892 18.152 19.000 0.074 0.000 1.017 44 A HN 0.496 nan 8.150 nan 0.000 0.496 45 F N 2.120 122.046 119.950 -0.041 0.000 2.689 45 F HA 0.510 5.035 4.527 -0.003 0.000 0.332 45 F C 0.596 176.321 175.800 -0.125 0.000 1.209 45 F CA -0.376 57.562 58.000 -0.102 0.000 1.028 45 F CB 1.248 40.162 39.000 -0.143 0.000 1.291 45 F HN 0.639 nan 8.300 nan 0.000 0.500 46 A N 5.631 128.139 122.820 -0.520 0.000 1.872 46 A HA -0.043 4.276 4.320 -0.003 0.000 0.214 46 A C 2.128 179.350 177.584 -0.602 0.000 1.187 46 A CA 1.458 53.227 52.037 -0.445 0.000 0.614 46 A CB -0.292 18.514 19.000 -0.324 0.000 0.826 46 A HN 0.791 nan 8.150 nan 0.000 0.442 47 K N -0.818 118.919 120.400 -1.105 0.000 2.001 47 K HA 0.029 4.348 4.320 -0.003 0.000 0.214 47 K C 1.206 177.500 176.600 -0.510 0.000 1.050 47 K CA 1.256 57.028 56.287 -0.858 0.000 0.934 47 K CB -0.260 31.558 32.500 -1.136 0.000 0.718 47 K HN 0.554 nan 8.250 nan 0.000 0.443 48 G N -0.711 107.758 108.800 -0.551 0.000 2.500 48 G HA2 0.065 4.023 3.960 -0.003 0.000 0.299 48 G HA3 0.065 4.023 3.960 -0.003 0.000 0.299 48 G C -1.778 173.224 174.900 0.170 0.000 1.242 48 G CA -0.725 44.362 45.100 -0.022 0.000 0.859 48 G HN 0.104 nan 8.290 nan 0.000 0.481 49 Q N 0.437 120.408 119.800 0.284 0.000 2.294 49 Q HA 0.524 4.862 4.340 -0.003 0.000 0.257 49 Q C -0.366 175.770 176.000 0.227 0.000 0.955 49 Q CA -0.292 55.644 55.803 0.222 0.000 0.936 49 Q CB 0.638 29.480 28.738 0.174 0.000 1.188 49 Q HN 0.394 nan 8.270 nan 0.000 0.420 50 L N 2.733 123.979 121.223 0.038 0.000 2.456 50 L HA 0.483 4.822 4.340 -0.003 0.000 0.257 50 L C 0.550 177.203 176.870 -0.361 0.000 1.162 50 L CA -0.435 54.271 54.840 -0.224 0.000 0.808 50 L CB 1.338 43.093 42.059 -0.506 0.000 1.136 50 L HN 0.753 nan 8.230 nan 0.000 0.466 51 T N -2.267 111.955 114.554 -0.553 0.000 2.916 51 T HA 0.740 5.088 4.350 -0.003 0.000 0.292 51 T C -0.795 173.410 174.700 -0.825 0.000 1.064 51 T CA -0.696 61.135 62.100 -0.448 0.000 1.011 51 T CB 1.630 70.421 68.868 -0.130 0.000 1.152 51 T HN 0.190 nan 8.240 nan 0.000 0.510 52 F N -0.528 119.470 119.950 0.081 0.000 2.588 52 F HA 0.690 5.215 4.527 -0.003 0.000 0.314 52 F C 0.245 176.044 175.800 -0.002 0.000 1.069 52 F CA -0.859 57.141 58.000 -0.001 0.000 0.931 52 F CB 2.767 41.795 39.000 0.047 0.000 1.260 52 F HN 0.600 nan 8.300 nan 0.000 0.465 53 T N 1.587 116.204 114.554 0.106 0.000 2.848 53 T HA 0.767 5.116 4.350 -0.003 0.000 0.285 53 T C -1.005 173.812 174.700 0.195 0.000 0.995 53 T CA -0.638 61.538 62.100 0.126 0.000 0.970 53 T CB 1.507 70.412 68.868 0.061 0.000 0.976 53 T HN 0.773 nan 8.240 nan 0.000 0.441 54 A N 3.522 126.474 122.820 0.220 0.000 2.365 54 A HA 0.836 5.154 4.320 -0.003 0.000 0.318 54 A C -0.698 177.096 177.584 0.351 0.000 1.091 54 A CA -0.748 51.458 52.037 0.281 0.000 0.763 54 A CB 1.294 20.513 19.000 0.366 0.000 1.248 54 A HN 0.764 nan 8.150 nan 0.000 0.442 55 Q N -0.148 119.839 119.800 0.313 0.000 2.495 55 Q HA 0.630 4.968 4.340 -0.003 0.000 0.287 55 Q C -1.706 174.549 176.000 0.426 0.000 1.078 55 Q CA -0.785 55.197 55.803 0.297 0.000 0.793 55 Q CB 2.447 31.174 28.738 -0.019 0.000 1.459 55 Q HN 0.838 nan 8.270 nan 0.000 0.422 56 Y N -1.416 119.110 120.300 0.376 0.000 2.512 56 Y HA 0.708 5.256 4.550 -0.003 0.000 0.348 56 Y C -1.292 174.674 175.900 0.110 0.000 0.990 56 Y CA -1.587 56.652 58.100 0.232 0.000 1.033 56 Y CB 0.952 39.528 38.460 0.193 0.000 1.259 56 Y HN 0.532 nan 8.280 nan 0.000 0.461 57 L N 3.013 124.171 121.223 -0.109 0.000 2.360 57 L HA 0.459 4.798 4.340 -0.003 0.000 0.276 57 L C 0.015 176.778 176.870 -0.177 0.000 1.121 57 L CA 0.458 54.930 54.840 -0.612 0.000 0.845 57 L CB 1.035 42.653 42.059 -0.734 0.000 1.143 57 L HN 0.764 nan 8.230 nan 0.000 0.452 58 S N 4.513 120.081 115.700 -0.220 0.000 2.622 58 S HA 0.494 4.963 4.470 -0.003 0.000 0.283 58 S C -0.021 174.655 174.600 0.127 0.000 1.197 58 S CA -0.263 57.968 58.200 0.052 0.000 1.146 58 S CB -0.384 62.864 63.200 0.079 0.000 1.007 58 S HN 0.681 nan 8.310 nan 0.000 0.478 59 Y N 2.792 123.045 120.300 -0.079 0.000 2.819 59 Y HA -0.400 4.147 4.550 -0.004 0.000 0.471 59 Y C 1.932 177.755 175.900 -0.129 0.000 1.148 59 Y CA 2.128 60.179 58.100 -0.081 0.000 2.713 59 Y CB -0.958 37.472 38.460 -0.049 0.000 1.168 59 Y HN 0.608 nan 8.280 nan 0.000 0.618 60 R N 1.087 121.644 120.500 0.096 0.000 2.290 60 R HA 0.322 4.660 4.340 -0.003 0.000 0.197 60 R C 0.074 176.325 176.300 -0.082 0.000 0.913 60 R CA 0.960 57.051 56.100 -0.015 0.000 1.040 60 R CB 0.267 30.577 30.300 0.016 0.000 0.992 60 R HN 0.538 nan 8.270 nan 0.000 0.500 61 I N -2.733 117.778 120.570 -0.098 0.000 2.740 61 I HA 0.459 4.627 4.170 -0.003 0.000 0.303 61 I C -0.726 175.250 176.117 -0.235 0.000 1.044 61 I CA -1.117 60.118 61.300 -0.109 0.000 1.064 61 I CB 1.448 39.427 38.000 -0.035 0.000 1.249 61 I HN -0.338 nan 8.210 nan 0.000 0.433 62 F N 2.999 122.853 119.950 -0.160 0.000 2.412 62 F HA 0.379 4.905 4.527 -0.002 0.000 0.348 62 F C 0.636 176.266 175.800 -0.284 0.000 1.102 62 F CA 0.177 58.023 58.000 -0.257 0.000 1.196 62 F CB 1.054 39.867 39.000 -0.313 0.000 1.144 62 F HN 0.450 nan 8.300 nan 0.000 0.541 63 Q N 2.698 122.312 119.800 -0.310 0.000 2.309 63 Q HA 0.230 4.569 4.340 -0.003 0.000 0.264 63 Q C -0.947 174.938 176.000 -0.192 0.000 1.008 63 Q CA -0.833 54.760 55.803 -0.350 0.000 0.853 63 Q CB 2.213 30.543 28.738 -0.680 0.000 1.314 63 Q HN 0.554 nan 8.270 nan 0.000 0.448 64 D N 1.371 121.762 120.400 -0.014 0.000 2.372 64 D HA 0.047 4.686 4.640 -0.003 0.000 0.243 64 D C 0.568 176.969 176.300 0.167 0.000 1.121 64 D CA 0.235 54.288 54.000 0.088 0.000 0.898 64 D CB 1.589 42.435 40.800 0.077 0.000 1.202 64 D HN 0.344 nan 8.370 nan 0.000 0.428 65 K N 0.053 120.555 120.400 0.169 0.000 2.418 65 K HA 0.210 4.528 4.320 -0.003 0.000 0.208 65 K C -0.478 176.125 176.600 0.005 0.000 1.261 65 K CA 0.446 56.773 56.287 0.068 0.000 0.874 65 K CB 0.444 32.848 32.500 -0.159 0.000 1.451 65 K HN 0.439 nan 8.250 nan 0.000 0.466 66 c N 1.538 120.164 118.600 0.045 0.000 2.441 66 c HA 0.677 5.245 4.570 -0.003 0.000 0.318 66 c C -0.982 173.177 174.090 0.115 0.000 1.222 66 c CA -0.803 55.571 56.329 0.075 0.000 1.474 66 c CB 0.654 43.232 42.510 0.113 0.000 2.125 66 c HN 0.449 nan 8.230 nan 0.000 0.479 67 M N 2.513 122.169 119.600 0.094 0.000 2.259 67 M HA 0.356 4.834 4.480 -0.003 0.000 0.304 67 M C -0.041 176.302 176.300 0.071 0.000 1.019 67 M CA 0.053 55.401 55.300 0.080 0.000 0.922 67 M CB 1.578 34.211 32.600 0.056 0.000 1.600 67 M HN 0.782 nan 8.290 nan 0.000 0.433 68 Q N -0.312 119.524 119.800 0.059 0.000 2.453 68 Q HA -0.179 4.159 4.340 -0.003 0.000 0.294 68 Q C -0.176 175.875 176.000 0.086 0.000 1.295 68 Q CA 0.804 56.631 55.803 0.040 0.000 0.853 68 Q CB -1.380 27.365 28.738 0.012 0.000 1.193 68 Q HN 0.797 nan 8.270 nan 0.000 0.461 69 T N -1.264 113.391 114.554 0.170 0.000 2.913 69 T HA 0.309 4.657 4.350 -0.003 0.000 0.287 69 T C 1.467 176.340 174.700 0.289 0.000 1.008 69 T CA 0.292 62.520 62.100 0.214 0.000 1.067 69 T CB 1.123 70.148 68.868 0.262 0.000 0.996 69 T HN 0.370 nan 8.240 nan 0.000 0.513 70 T N 2.538 117.229 114.554 0.228 0.000 3.065 70 T HA 0.295 4.644 4.350 -0.003 0.000 0.252 70 T C 1.001 175.882 174.700 0.301 0.000 1.099 70 T CA -0.062 62.190 62.100 0.254 0.000 1.063 70 T CB -0.244 68.714 68.868 0.150 0.000 0.948 70 T HN 0.448 nan 8.240 nan 0.000 0.506 71 L N 2.499 123.859 121.223 0.228 0.000 2.464 71 L HA 0.315 4.653 4.340 -0.003 0.000 0.264 71 L C 1.324 178.171 176.870 -0.038 0.000 1.199 71 L CA -0.376 54.507 54.840 0.073 0.000 0.818 71 L CB 0.384 42.446 42.059 0.006 0.000 1.102 71 L HN 0.228 nan 8.230 nan 0.000 0.473 72 T N -2.222 112.072 114.554 -0.433 0.000 3.258 72 T HA 0.314 4.663 4.350 -0.003 0.000 0.259 72 T C -0.164 173.430 174.700 -1.844 0.000 0.963 72 T CA -0.580 60.770 62.100 -1.251 0.000 0.919 72 T CB -0.547 67.773 68.868 -0.913 0.000 1.110 72 T HN 0.759 nan 8.240 nan 0.000 0.550 73 E N -0.883 118.570 120.200 -1.246 0.000 2.407 73 E HA 0.598 4.946 4.350 -0.003 0.000 0.279 73 E C -1.887 174.605 176.600 -0.180 0.000 1.012 73 E CA -1.303 54.613 56.400 -0.807 0.000 0.800 73 E CB 1.375 30.823 29.700 -0.420 0.000 1.276 73 E HN 0.144 nan 8.360 nan 0.000 0.452 74 c N 1.636 120.285 118.600 0.082 0.000 2.701 74 c HA 0.414 4.982 4.570 -0.003 0.000 0.336 74 c C -1.410 172.692 174.090 0.021 0.000 1.123 74 c CA -0.563 55.832 56.329 0.111 0.000 1.326 74 c CB 1.253 43.924 42.510 0.269 0.000 1.833 74 c HN 0.833 nan 8.230 nan 0.000 0.473 75 D N 3.102 123.436 120.400 -0.109 0.000 2.336 75 D HA 0.285 4.923 4.640 -0.003 0.000 0.249 75 D C -0.239 175.934 176.300 -0.211 0.000 1.213 75 D CA 0.044 53.992 54.000 -0.086 0.000 0.870 75 D CB 0.298 41.056 40.800 -0.070 0.000 1.076 75 D HN 0.540 nan 8.370 nan 0.000 0.483 76 F N 1.751 121.701 119.950 0.001 0.000 2.850 76 F HA 0.116 4.641 4.527 -0.003 0.000 0.306 76 F C 2.073 177.860 175.800 -0.022 0.000 1.162 76 F CA -0.322 57.660 58.000 -0.031 0.000 1.327 76 F CB 0.414 39.395 39.000 -0.031 0.000 0.953 76 F HN 0.245 nan 8.300 nan 0.000 0.507 77 S N -0.562 115.206 115.700 0.114 0.000 2.500 77 S HA -0.163 4.305 4.470 -0.003 0.000 0.239 77 S C 2.206 176.844 174.600 0.063 0.000 0.989 77 S CA 1.340 59.608 58.200 0.112 0.000 0.951 77 S CB -0.281 62.966 63.200 0.078 0.000 0.759 77 S HN 0.520 nan 8.310 nan 0.000 0.523 78 S N 0.937 116.639 115.700 0.003 0.000 2.522 78 S HA 0.174 4.643 4.470 -0.003 0.000 0.227 78 S C 0.571 175.124 174.600 -0.078 0.000 0.986 78 S CA -0.120 58.054 58.200 -0.042 0.000 0.929 78 S CB -0.560 62.594 63.200 -0.077 0.000 0.769 78 S HN 0.353 nan 8.310 nan 0.000 0.529 79 L N 3.571 124.736 121.223 -0.096 0.000 2.485 79 L HA 0.130 4.468 4.340 -0.003 0.000 0.275 79 L C 0.776 177.629 176.870 -0.028 0.000 1.207 79 L CA -0.440 54.259 54.840 -0.234 0.000 0.855 79 L CB 0.170 41.986 42.059 -0.405 0.000 1.114 79 L HN 0.340 nan 8.230 nan 0.000 0.485 80 S N 2.040 117.792 115.700 0.088 0.000 2.549 80 S HA 0.044 4.512 4.470 -0.003 0.000 0.286 80 S C 0.780 175.489 174.600 0.182 0.000 1.314 80 S CA -0.596 57.696 58.200 0.152 0.000 1.062 80 S CB 0.908 64.215 63.200 0.178 0.000 0.865 80 S HN 0.597 nan 8.310 nan 0.000 0.498 81 K N 1.462 121.877 120.400 0.025 0.000 2.147 81 K HA -0.090 4.228 4.320 -0.003 0.000 0.205 81 K C 0.667 177.131 176.600 -0.228 0.000 1.049 81 K CA 1.534 57.736 56.287 -0.141 0.000 0.936 81 K CB -0.260 31.936 32.500 -0.506 0.000 0.722 81 K HN 0.749 nan 8.250 nan 0.000 0.446 82 Y N 0.391 120.649 120.300 -0.071 0.000 2.457 82 Y HA 0.164 4.714 4.550 -0.001 0.000 0.263 82 Y C 1.244 177.061 175.900 -0.138 0.000 1.164 82 Y CA -0.449 57.596 58.100 -0.092 0.000 1.274 82 Y CB 0.525 38.932 38.460 -0.088 0.000 1.097 82 Y HN -0.034 nan 8.280 nan 0.000 0.523 83 G N -0.232 108.513 108.800 -0.092 0.000 2.448 83 G HA2 0.185 4.143 3.960 -0.003 0.000 0.285 83 G HA3 0.185 4.143 3.960 -0.003 0.000 0.285 83 G C -0.846 173.696 174.900 -0.596 0.000 1.176 83 G CA -0.538 44.326 45.100 -0.394 0.000 0.852 83 G HN 0.026 nan 8.290 nan 0.000 0.530 84 D N 0.807 120.908 120.400 -0.498 0.000 2.428 84 D HA 0.245 4.884 4.640 -0.003 0.000 0.221 84 D C -0.066 176.009 176.300 -0.374 0.000 1.123 84 D CA 0.155 53.952 54.000 -0.338 0.000 0.869 84 D CB 0.826 41.514 40.800 -0.188 0.000 1.032 84 D HN 0.371 nan 8.370 nan 0.000 0.506 85 H N -0.025 119.026 119.070 -0.032 0.000 2.496 85 H HA 0.469 5.024 4.556 -0.002 0.000 0.342 85 H C 0.116 175.466 175.328 0.036 0.000 1.170 85 H CA -0.303 55.753 56.048 0.013 0.000 1.274 85 H CB 1.305 31.105 29.762 0.064 0.000 1.538 85 H HN 0.013 nan 8.280 nan 0.000 0.542 86 T N 2.859 117.521 114.554 0.180 0.000 2.841 86 T HA 0.445 4.793 4.350 -0.003 0.000 0.285 86 T C -0.651 174.156 174.700 0.177 0.000 0.991 86 T CA -0.767 61.414 62.100 0.136 0.000 0.966 86 T CB 0.512 69.432 68.868 0.087 0.000 0.962 86 T HN 0.252 nan 8.240 nan 0.000 0.438 87 L N 3.446 124.728 121.223 0.098 0.000 2.341 87 L HA 0.831 5.169 4.340 -0.003 0.000 0.267 87 L C -0.033 176.826 176.870 -0.019 0.000 1.009 87 L CA -1.316 53.519 54.840 -0.009 0.000 0.819 87 L CB 2.113 43.988 42.059 -0.306 0.000 1.323 87 L HN 0.625 nan 8.230 nan 0.000 0.425 88 R N 0.692 121.137 120.500 -0.092 0.000 2.643 88 R HA 0.861 5.199 4.340 -0.003 0.000 0.269 88 R C -2.088 174.202 176.300 -0.016 0.000 1.037 88 R CA -0.787 55.215 56.100 -0.163 0.000 0.894 88 R CB 2.330 32.299 30.300 -0.553 0.000 1.238 88 R HN 0.379 nan 8.270 nan 0.000 0.459 89 V N 1.927 121.908 119.914 0.111 0.000 3.049 89 V HA 0.789 4.907 4.120 -0.003 0.000 0.309 89 V C -1.423 174.727 176.094 0.092 0.000 1.148 89 V CA -0.730 61.610 62.300 0.067 0.000 0.990 89 V CB 2.319 33.887 31.823 -0.425 0.000 1.039 89 V HN 1.009 nan 8.190 nan 0.000 0.430 90 R N 4.425 124.875 120.500 -0.083 0.000 2.764 90 R HA 0.933 5.271 4.340 -0.003 0.000 0.270 90 R C -1.110 175.087 176.300 -0.173 0.000 1.014 90 R CA -0.366 55.566 56.100 -0.281 0.000 0.904 90 R CB 1.898 31.698 30.300 -0.833 0.000 1.236 90 R HN 1.062 nan 8.270 nan 0.000 0.466 91 A N 1.087 123.802 122.820 -0.175 0.000 2.282 91 A HA 0.634 4.952 4.320 -0.003 0.000 0.319 91 A C -0.916 176.489 177.584 -0.298 0.000 1.121 91 A CA -0.613 51.260 52.037 -0.272 0.000 0.836 91 A CB 1.044 19.907 19.000 -0.229 0.000 1.146 91 A HN 0.785 nan 8.150 nan 0.000 0.494 92 E N -0.709 119.289 120.200 -0.336 0.000 2.343 92 E HA 0.579 4.927 4.350 -0.003 0.000 0.278 92 E C -2.010 174.543 176.600 -0.078 0.000 0.910 92 E CA -0.260 56.066 56.400 -0.122 0.000 0.757 92 E CB 2.517 32.196 29.700 -0.036 0.000 1.218 92 E HN 0.481 nan 8.360 nan 0.000 0.435 93 F N 2.105 121.942 119.950 -0.188 0.000 2.605 93 F HA 0.593 5.118 4.527 -0.003 0.000 0.320 93 F C 0.235 175.995 175.800 -0.066 0.000 1.159 93 F CA 0.474 58.400 58.000 -0.124 0.000 0.999 93 F CB 1.033 39.965 39.000 -0.112 0.000 1.258 93 F HN 0.741 nan 8.300 nan 0.000 0.464 94 A N 4.328 126.732 122.820 -0.693 0.000 5.382 94 A HA -0.354 3.964 4.320 -0.003 0.000 0.307 94 A C 0.689 178.131 177.584 -0.238 0.000 1.937 94 A CA 1.874 53.633 52.037 -0.464 0.000 0.715 94 A CB -1.780 16.989 19.000 -0.385 0.000 1.293 94 A HN 0.770 nan 8.150 nan 0.000 0.374 95 D N 1.333 121.611 120.400 -0.203 0.000 2.402 95 D HA 0.380 5.018 4.640 -0.003 0.000 0.216 95 D C 0.103 176.137 176.300 -0.443 0.000 1.128 95 D CA 0.414 54.280 54.000 -0.223 0.000 0.833 95 D CB 0.274 40.982 40.800 -0.153 0.000 0.971 95 D HN 0.554 nan 8.370 nan 0.000 0.503 96 E N 0.380 120.359 120.200 -0.368 0.000 2.242 96 E HA 0.331 4.679 4.350 -0.003 0.000 0.275 96 E C -0.293 176.025 176.600 -0.470 0.000 1.002 96 E CA -0.627 55.521 56.400 -0.420 0.000 0.841 96 E CB 1.222 30.839 29.700 -0.138 0.000 1.109 96 E HN 0.212 nan 8.360 nan 0.000 0.394 97 H N -0.196 118.784 119.070 -0.150 0.000 2.747 97 H HA 0.271 4.825 4.556 -0.003 0.000 0.371 97 H C -0.098 175.080 175.328 -0.251 0.000 1.161 97 H CA -0.876 55.026 56.048 -0.243 0.000 1.167 97 H CB 1.612 31.177 29.762 -0.328 0.000 1.732 97 H HN 0.581 nan 8.280 nan 0.000 0.544 98 S N 0.806 116.402 115.700 -0.173 0.000 2.686 98 S HA 0.181 4.649 4.470 -0.003 0.000 0.270 98 S C 0.010 174.457 174.600 -0.255 0.000 1.194 98 S CA -0.778 57.312 58.200 -0.183 0.000 0.990 98 S CB 0.761 63.859 63.200 -0.171 0.000 1.029 98 S HN 0.465 nan 8.310 nan 0.000 0.560 99 D N -0.075 120.222 120.400 -0.173 0.000 2.360 99 D HA 0.229 4.868 4.640 -0.003 0.000 0.242 99 D C -0.629 175.566 176.300 -0.174 0.000 1.184 99 D CA 0.015 53.925 54.000 -0.150 0.000 0.930 99 D CB 0.229 41.007 40.800 -0.037 0.000 1.161 99 D HN 0.633 nan 8.370 nan 0.000 0.447 100 W N -0.244 121.003 121.300 -0.087 0.000 2.251 100 W HA 0.387 5.046 4.660 -0.002 0.000 0.329 100 W C -0.236 176.217 176.519 -0.109 0.000 1.234 100 W CA -0.666 56.600 57.345 -0.132 0.000 1.228 100 W CB 0.838 30.183 29.460 -0.190 0.000 1.135 100 W HN -0.120 nan 8.180 nan 0.000 0.576 101 V N 3.110 123.125 119.914 0.168 0.000 2.378 101 V HA 0.240 4.358 4.120 -0.003 0.000 0.288 101 V C -0.196 175.924 176.094 0.044 0.000 1.016 101 V CA -0.957 61.384 62.300 0.068 0.000 0.840 101 V CB 0.949 32.781 31.823 0.015 0.000 0.994 101 V HN 0.528 nan 8.190 nan 0.000 0.431 102 Q N 4.550 124.368 119.800 0.029 0.000 2.266 102 Q HA 0.854 5.193 4.340 -0.003 0.000 0.261 102 Q C -0.989 175.026 176.000 0.025 0.000 0.985 102 Q CA -0.652 55.155 55.803 0.007 0.000 0.873 102 Q CB 2.325 31.066 28.738 0.006 0.000 1.306 102 Q HN 0.870 nan 8.270 nan 0.000 0.447 103 I N -1.406 119.180 120.570 0.028 0.000 3.102 103 I HA 0.653 4.821 4.170 -0.003 0.000 0.310 103 I C -0.865 175.292 176.117 0.066 0.000 1.246 103 I CA -0.918 60.406 61.300 0.040 0.000 0.979 103 I CB 2.380 40.394 38.000 0.025 0.000 1.267 103 I HN 0.605 nan 8.210 nan 0.000 0.451 104 T N 0.203 114.810 114.554 0.089 0.000 2.918 104 T HA 0.794 5.143 4.350 -0.003 0.000 0.286 104 T C -1.011 173.821 174.700 0.220 0.000 1.026 104 T CA -0.572 61.601 62.100 0.121 0.000 1.031 104 T CB 2.014 70.927 68.868 0.075 0.000 1.046 104 T HN 0.725 nan 8.240 nan 0.000 0.479 105 F N 0.712 120.677 119.950 0.026 0.000 2.623 105 F HA 0.555 5.081 4.527 -0.002 0.000 0.323 105 F C -1.414 174.426 175.800 0.067 0.000 1.158 105 F CA -0.741 57.281 58.000 0.037 0.000 1.030 105 F CB 1.863 40.878 39.000 0.024 0.000 1.280 105 F HN 0.659 nan 8.300 nan 0.000 0.474 106 S N 8.339 123.751 115.700 -0.480 0.000 2.601 106 S HA 0.311 4.779 4.470 -0.003 0.000 0.312 106 S C -2.067 172.099 174.600 -0.724 0.000 1.107 106 S CA -1.125 56.790 58.200 -0.474 0.000 1.129 106 S CB 1.634 64.694 63.200 -0.234 0.000 0.982 106 S HN 0.498 nan 8.310 nan 0.000 0.469 107 P HA -0.212 nan 4.420 nan 0.000 0.216 107 P C 1.811 179.064 177.300 -0.079 0.000 1.167 107 P CA 1.314 64.127 63.100 -0.477 0.000 0.914 107 P CB -0.195 31.508 31.700 0.004 0.000 0.793 108 V N -2.969 116.923 119.914 -0.036 0.000 2.688 108 V HA -0.198 3.920 4.120 -0.003 0.000 0.256 108 V C 1.610 177.758 176.094 0.090 0.000 1.084 108 V CA 2.275 64.606 62.300 0.052 0.000 1.103 108 V CB -1.296 30.299 31.823 -0.380 0.000 0.688 108 V HN 0.057 nan 8.190 nan 0.000 0.480 109 D N 0.005 120.371 120.400 -0.057 0.000 2.324 109 D HA 0.009 4.647 4.640 -0.003 0.000 0.212 109 D C 1.433 177.696 176.300 -0.061 0.000 0.984 109 D CA 1.071 55.041 54.000 -0.050 0.000 0.885 109 D CB 0.186 40.948 40.800 -0.063 0.000 0.996 109 D HN 0.508 nan 8.370 nan 0.000 0.505 110 D N 0.170 120.510 120.400 -0.100 0.000 2.366 110 D HA -0.016 4.622 4.640 -0.003 0.000 0.205 110 D C 0.945 177.289 176.300 0.073 0.000 1.022 110 D CA 0.296 54.306 54.000 0.016 0.000 0.868 110 D CB 0.102 40.988 40.800 0.144 0.000 0.953 110 D HN -0.032 nan 8.370 nan 0.000 0.514 111 T N 0.655 115.187 114.554 -0.037 0.000 2.932 111 T HA 0.181 4.529 4.350 -0.003 0.000 0.312 111 T C 0.469 175.101 174.700 -0.113 0.000 1.071 111 T CA -0.233 61.810 62.100 -0.095 0.000 1.128 111 T CB 0.291 68.856 68.868 -0.505 0.000 0.984 111 T HN -0.095 nan 8.240 nan 0.000 0.549 112 I N 5.079 125.603 120.570 -0.077 0.000 2.371 112 I HA 0.272 4.441 4.170 -0.003 0.000 0.290 112 I C 0.275 176.351 176.117 -0.067 0.000 1.028 112 I CA -0.334 60.934 61.300 -0.053 0.000 1.345 112 I CB 0.893 38.882 38.000 -0.018 0.000 1.407 112 I HN 0.537 nan 8.210 nan 0.000 0.501 113 I N 6.265 126.812 120.570 -0.039 0.000 2.337 113 I HA 0.219 4.387 4.170 -0.003 0.000 0.291 113 I C 1.147 177.299 176.117 0.057 0.000 1.046 113 I CA -0.072 61.245 61.300 0.028 0.000 1.324 113 I CB 0.810 38.863 38.000 0.089 0.000 1.409 113 I HN 0.631 nan 8.210 nan 0.000 0.494 114 G N 7.925 116.773 108.800 0.079 0.000 2.683 114 G HA2 0.272 4.231 3.960 -0.003 0.000 0.260 114 G HA3 0.272 4.231 3.960 -0.003 0.000 0.260 114 G C -2.471 172.510 174.900 0.136 0.000 1.238 114 G CA -0.829 44.326 45.100 0.092 0.000 0.934 114 G HN 0.377 nan 8.290 nan 0.000 0.534 115 P HA 0.240 nan 4.420 nan 0.000 0.275 115 P C -2.624 174.805 177.300 0.216 0.000 1.228 115 P CA -1.023 62.180 63.100 0.171 0.000 0.786 115 P CB 0.969 32.769 31.700 0.166 0.000 0.927 116 P HA 0.236 nan 4.420 nan 0.000 0.276 116 P C 0.414 177.860 177.300 0.243 0.000 1.252 116 P CA -0.074 63.222 63.100 0.327 0.000 0.802 116 P CB 0.344 32.311 31.700 0.445 0.000 1.035 117 G N 0.320 109.256 108.800 0.226 0.000 2.537 117 G HA2 0.605 4.563 3.960 -0.003 0.000 0.273 117 G HA3 0.605 4.563 3.960 -0.003 0.000 0.273 117 G C -1.061 173.959 174.900 0.201 0.000 1.189 117 G CA -0.388 44.819 45.100 0.179 0.000 0.881 117 G HN 0.536 nan 8.290 nan 0.000 0.535 118 M N 0.141 119.839 119.600 0.162 0.000 2.373 118 M HA 0.350 4.829 4.480 -0.003 0.000 0.290 118 M C -1.818 174.531 176.300 0.082 0.000 1.143 118 M CA -0.578 54.819 55.300 0.161 0.000 0.949 118 M CB 2.260 35.013 32.600 0.254 0.000 1.756 118 M HN 0.592 nan 8.290 nan 0.000 0.494 119 Q N 3.512 123.325 119.800 0.021 0.000 2.337 119 Q HA 0.745 5.084 4.340 -0.003 0.000 0.270 119 Q C -2.168 173.817 176.000 -0.026 0.000 1.043 119 Q CA -0.738 55.065 55.803 0.000 0.000 0.794 119 Q CB 2.497 31.226 28.738 -0.015 0.000 1.281 119 Q HN 0.674 nan 8.270 nan 0.000 0.446 120 V N 3.349 123.259 119.914 -0.007 0.000 2.604 120 V HA 0.518 4.636 4.120 -0.003 0.000 0.305 120 V C -0.656 175.430 176.094 -0.013 0.000 1.043 120 V CA -0.754 61.540 62.300 -0.011 0.000 0.888 120 V CB 1.918 33.742 31.823 0.003 0.000 0.995 120 V HN 0.748 nan 8.190 nan 0.000 0.429 121 E N 2.445 122.637 120.200 -0.013 0.000 2.266 121 E HA 0.497 4.845 4.350 -0.003 0.000 0.268 121 E C -1.260 175.322 176.600 -0.031 0.000 0.879 121 E CA -0.652 55.729 56.400 -0.031 0.000 0.762 121 E CB 2.706 32.369 29.700 -0.062 0.000 1.199 121 E HN 0.361 nan 8.360 nan 0.000 0.422 122 V N 3.700 123.588 119.914 -0.043 0.000 2.385 122 V HA 0.188 4.306 4.120 -0.003 0.000 0.269 122 V C -0.241 175.806 176.094 -0.079 0.000 1.043 122 V CA -0.458 61.813 62.300 -0.048 0.000 0.906 122 V CB 0.452 32.252 31.823 -0.038 0.000 0.995 122 V HN 0.403 nan 8.190 nan 0.000 0.467 123 L N 6.068 127.238 121.223 -0.088 0.000 2.371 123 L HA 0.718 5.056 4.340 -0.003 0.000 0.262 123 L C 0.716 177.534 176.870 -0.086 0.000 1.054 123 L CA 0.998 55.764 54.840 -0.124 0.000 0.924 123 L CB 0.332 42.246 42.059 -0.241 0.000 1.295 123 L HN 0.899 nan 8.230 nan 0.000 0.441 124 A N 2.224 124.992 122.820 -0.087 0.000 4.957 124 A HA -0.316 4.002 4.320 -0.003 0.000 0.317 124 A C 0.951 178.457 177.584 -0.130 0.000 1.940 124 A CA 1.476 53.456 52.037 -0.095 0.000 0.711 124 A CB -1.480 17.472 19.000 -0.081 0.000 1.328 124 A HN 0.757 nan 8.150 nan 0.000 0.369 125 D N 0.210 120.540 120.400 -0.115 0.000 2.755 125 D HA 0.442 5.080 4.640 -0.003 0.000 0.257 125 D C 0.120 176.345 176.300 -0.126 0.000 1.291 125 D CA 0.690 54.616 54.000 -0.124 0.000 0.836 125 D CB -0.791 39.942 40.800 -0.111 0.000 1.059 125 D HN 1.587 nan 8.370 nan 0.000 0.486 126 C N -1.349 117.888 119.300 -0.106 0.000 3.239 126 C HA 0.796 5.254 4.460 -0.003 0.000 0.317 126 C C -1.088 173.869 174.990 -0.056 0.000 1.310 126 C CA -1.085 57.871 59.018 -0.104 0.000 1.371 126 C CB 1.007 28.736 27.740 -0.018 0.000 1.714 126 C HN 0.222 nan 8.230 nan 0.000 0.473 127 L N 2.475 123.636 121.223 -0.103 0.000 2.333 127 L HA 0.544 4.882 4.340 -0.003 0.000 0.280 127 L C -0.218 176.649 176.870 -0.005 0.000 1.004 127 L CA -0.269 54.538 54.840 -0.054 0.000 0.820 127 L CB 1.282 43.251 42.059 -0.150 0.000 1.247 127 L HN 0.776 nan 8.230 nan 0.000 0.416 128 H N 5.524 124.530 119.070 -0.107 0.000 2.459 128 H HA 0.615 5.170 4.556 -0.003 0.000 0.332 128 H C -0.560 174.704 175.328 -0.107 0.000 1.094 128 H CA -0.634 55.358 56.048 -0.093 0.000 1.224 128 H CB 2.268 31.972 29.762 -0.097 0.000 1.449 128 H HN 0.529 nan 8.280 nan 0.000 0.484 129 M N 1.713 121.276 119.600 -0.062 0.000 2.501 129 M HA 0.561 5.040 4.480 -0.003 0.000 0.293 129 M C -1.244 174.791 176.300 -0.442 0.000 1.192 129 M CA -1.054 54.131 55.300 -0.192 0.000 0.886 129 M CB 3.477 35.994 32.600 -0.137 0.000 1.710 129 M HN 0.392 nan 8.290 nan 0.000 0.457 130 R N 1.802 122.005 120.500 -0.496 0.000 2.686 130 R HA 0.793 5.132 4.340 -0.003 0.000 0.286 130 R C -2.131 173.806 176.300 -0.605 0.000 0.969 130 R CA -0.371 55.403 56.100 -0.542 0.000 0.898 130 R CB 1.807 31.991 30.300 -0.192 0.000 1.183 130 R HN 0.715 nan 8.270 nan 0.000 0.456 131 F N 3.704 123.627 119.950 -0.045 0.000 2.492 131 F HA 0.527 5.052 4.527 -0.003 0.000 0.327 131 F C -0.408 175.391 175.800 -0.002 0.000 1.079 131 F CA -1.003 56.905 58.000 -0.153 0.000 0.967 131 F CB 1.400 40.001 39.000 -0.665 0.000 1.169 131 F HN 0.109 nan 8.300 nan 0.000 0.472 132 L N 2.381 123.762 121.223 0.264 0.000 2.356 132 L HA 0.709 5.047 4.340 -0.003 0.000 0.277 132 L C -0.000 177.071 176.870 0.335 0.000 0.996 132 L CA -1.198 53.796 54.840 0.256 0.000 0.822 132 L CB 1.704 43.862 42.059 0.166 0.000 1.256 132 L HN 0.831 nan 8.230 nan 0.000 0.413 133 A N 4.625 127.638 122.820 0.322 0.000 2.462 133 A HA 0.466 4.784 4.320 -0.003 0.000 0.243 133 A C -2.298 175.335 177.584 0.081 0.000 1.076 133 A CA -0.891 51.262 52.037 0.193 0.000 0.773 133 A CB -0.484 18.413 19.000 -0.173 0.000 1.010 133 A HN 0.448 nan 8.150 nan 0.000 0.493 134 P HA 0.084 nan 4.420 nan 0.000 0.265 134 P C -0.430 176.887 177.300 0.029 0.000 1.193 134 P CA 0.294 63.444 63.100 0.083 0.000 0.765 134 P CB 0.408 32.180 31.700 0.120 0.000 0.823 135 K N 2.767 123.209 120.400 0.069 0.000 2.202 135 K HA 0.465 4.784 4.320 -0.003 0.000 0.264 135 K C 0.021 176.692 176.600 0.119 0.000 1.010 135 K CA -0.348 55.987 56.287 0.080 0.000 0.940 135 K CB 0.627 33.179 32.500 0.086 0.000 0.983 135 K HN 0.409 nan 8.250 nan 0.000 0.475 136 I N 1.846 122.513 120.570 0.161 0.000 2.499 136 I HA 0.108 4.276 4.170 -0.003 0.000 0.288 136 I C -0.173 176.062 176.117 0.197 0.000 1.048 136 I CA -0.719 60.715 61.300 0.224 0.000 1.062 136 I CB 2.046 40.233 38.000 0.312 0.000 1.238 136 I HN 0.517 nan 8.210 nan 0.000 0.426 137 E N 5.328 125.611 120.200 0.138 0.000 2.465 137 E HA 0.019 4.367 4.350 -0.003 0.000 0.260 137 E C -0.352 176.262 176.600 0.024 0.000 0.980 137 E CA 0.381 56.822 56.400 0.068 0.000 0.927 137 E CB 0.437 30.162 29.700 0.043 0.000 0.934 137 E HN 0.329 nan 8.360 nan 0.000 0.459 138 N N 2.436 121.109 118.700 -0.044 0.000 2.578 138 N HA -0.033 4.705 4.740 -0.003 0.000 0.282 138 N C -0.157 175.224 175.510 -0.215 0.000 1.119 138 N CA -0.208 52.745 53.050 -0.162 0.000 0.948 138 N CB 1.485 39.832 38.487 -0.233 0.000 1.546 138 N HN 0.568 nan 8.380 nan 0.000 0.525 139 E N 2.236 122.227 120.200 -0.349 0.000 2.265 139 E HA -0.142 4.206 4.350 -0.003 0.000 0.196 139 E C 0.062 176.220 176.600 -0.736 0.000 0.996 139 E CA 1.559 57.615 56.400 -0.574 0.000 0.832 139 E CB 0.239 29.460 29.700 -0.798 0.000 0.756 139 E HN 0.610 nan 8.360 nan 0.000 0.491 140 Y N -0.327 119.894 120.300 -0.132 0.000 2.444 140 Y HA 0.262 4.810 4.550 -0.003 0.000 0.252 140 Y C 0.109 175.944 175.900 -0.109 0.000 1.091 140 Y CA -0.042 57.986 58.100 -0.121 0.000 1.276 140 Y CB 0.758 39.131 38.460 -0.146 0.000 1.170 140 Y HN 0.012 nan 8.280 nan 0.000 0.517 141 E N -2.085 118.096 120.200 -0.032 0.000 2.416 141 E HA 0.316 4.664 4.350 -0.003 0.000 0.280 141 E C -1.209 175.437 176.600 0.078 0.000 1.055 141 E CA -1.029 55.382 56.400 0.018 0.000 0.825 141 E CB 0.928 30.639 29.700 0.019 0.000 1.312 141 E HN -0.239 nan 8.360 nan 0.000 0.452 142 T N 1.551 116.194 114.554 0.148 0.000 2.867 142 T HA 0.072 4.420 4.350 -0.003 0.000 0.297 142 T C -1.118 173.817 174.700 0.393 0.000 0.989 142 T CA 0.087 62.303 62.100 0.193 0.000 1.159 142 T CB 0.074 69.026 68.868 0.139 0.000 0.928 142 T HN 0.258 nan 8.240 nan 0.000 0.538 143 W N 2.343 123.639 121.300 -0.007 0.000 3.022 143 W HA 0.452 5.110 4.660 -0.004 0.000 0.335 143 W C -0.093 176.408 176.519 -0.029 0.000 1.133 143 W CA -0.950 56.381 57.345 -0.024 0.000 1.219 143 W CB 2.306 31.749 29.460 -0.029 0.000 1.409 143 W HN 0.791 nan 8.180 nan 0.000 0.507 144 T N 0.738 115.169 114.554 -0.204 0.000 2.778 144 T HA 0.264 4.613 4.350 -0.003 0.000 0.293 144 T C 0.862 175.325 174.700 -0.395 0.000 1.144 144 T CA -0.741 61.232 62.100 -0.212 0.000 1.010 144 T CB 1.596 70.346 68.868 -0.197 0.000 1.325 144 T HN 0.317 nan 8.240 nan 0.000 0.515 145 M N 0.467 119.818 119.600 -0.415 0.000 2.195 145 M HA -0.031 4.447 4.480 -0.003 0.000 0.260 145 M C 1.906 177.850 176.300 -0.593 0.000 1.066 145 M CA 1.649 56.648 55.300 -0.503 0.000 1.089 145 M CB -1.343 30.613 32.600 -1.074 0.000 1.377 145 M HN 0.709 nan 8.290 nan 0.000 0.411 146 K N -0.067 119.907 120.400 -0.711 0.000 2.211 146 K HA -0.132 4.187 4.320 -0.003 0.000 0.203 146 K C 1.410 177.774 176.600 -0.394 0.000 1.050 146 K CA 1.218 57.210 56.287 -0.492 0.000 0.945 146 K CB -0.220 32.062 32.500 -0.363 0.000 0.732 146 K HN 0.459 nan 8.250 nan 0.000 0.451 147 N N -0.327 118.000 118.700 -0.623 0.000 2.463 147 N HA -0.067 4.671 4.740 -0.003 0.000 0.181 147 N C 1.301 176.412 175.510 -0.665 0.000 1.078 147 N CA 0.272 52.800 53.050 -0.870 0.000 0.902 147 N CB 0.432 37.740 38.487 -1.964 0.000 0.970 147 N HN -0.097 nan 8.380 nan 0.000 0.451 148 V N -0.643 118.960 119.914 -0.518 0.000 2.581 148 V HA 0.044 4.162 4.120 -0.003 0.000 0.240 148 V C -0.306 175.650 176.094 -0.230 0.000 1.054 148 V CA 0.769 62.827 62.300 -0.404 0.000 1.076 148 V CB -0.135 31.291 31.823 -0.662 0.000 0.748 148 V HN 0.154 nan 8.190 nan 0.000 0.474 149 Y N 1.296 121.589 120.300 -0.012 0.000 2.353 149 Y HA 0.399 4.947 4.550 -0.004 0.000 0.340 149 Y C 1.257 177.199 175.900 0.071 0.000 0.972 149 Y CA -0.801 57.359 58.100 0.099 0.000 1.157 149 Y CB 0.383 38.951 38.460 0.180 0.000 1.157 149 Y HN 0.010 nan 8.280 nan 0.000 0.495 150 N N 0.802 119.623 118.700 0.201 0.000 2.396 150 N HA -0.120 4.618 4.740 -0.003 0.000 0.180 150 N C 1.301 176.888 175.510 0.128 0.000 1.028 150 N CA 1.154 54.274 53.050 0.117 0.000 0.893 150 N CB 0.111 38.636 38.487 0.063 0.000 0.967 150 N HN 0.583 nan 8.380 nan 0.000 0.440 151 S N -0.821 114.968 115.700 0.149 0.000 2.614 151 S HA 0.027 4.495 4.470 -0.003 0.000 0.230 151 S C 0.237 174.858 174.600 0.035 0.000 0.952 151 S CA -0.829 57.409 58.200 0.064 0.000 0.949 151 S CB -0.452 62.754 63.200 0.010 0.000 0.786 151 S HN 0.286 nan 8.310 nan 0.000 0.478 152 W N 4.004 125.253 121.300 -0.085 0.000 2.264 152 W HA 0.353 5.010 4.660 -0.004 0.000 0.331 152 W C -0.253 176.132 176.519 -0.223 0.000 1.364 152 W CA 0.875 58.109 57.345 -0.185 0.000 1.253 152 W CB 0.538 29.912 29.460 -0.144 0.000 1.215 152 W HN 0.389 nan 8.180 nan 0.000 0.561 153 T N 3.341 117.383 114.554 -0.853 0.000 2.812 153 T HA 0.549 4.897 4.350 -0.003 0.000 0.294 153 T C -1.519 172.585 174.700 -0.993 0.000 1.159 153 T CA -0.657 61.055 62.100 -0.647 0.000 1.008 153 T CB 2.017 70.733 68.868 -0.254 0.000 1.289 153 T HN 0.285 nan 8.240 nan 0.000 0.514 154 Y N 0.026 120.091 120.300 -0.393 0.000 2.487 154 Y HA 0.601 5.150 4.550 -0.002 0.000 0.337 154 Y C 0.612 176.326 175.900 -0.310 0.000 1.076 154 Y CA -0.948 56.901 58.100 -0.420 0.000 1.115 154 Y CB 1.985 40.175 38.460 -0.449 0.000 1.235 154 Y HN 0.735 nan 8.280 nan 0.000 0.468 155 N N 0.368 118.998 118.700 -0.117 0.000 2.284 155 N HA 0.686 5.424 4.740 -0.003 0.000 0.300 155 N C -1.861 173.693 175.510 0.073 0.000 1.047 155 N CA -0.654 52.349 53.050 -0.078 0.000 0.821 155 N CB 2.273 40.652 38.487 -0.180 0.000 1.337 155 N HN 0.177 nan 8.380 nan 0.000 0.482 156 V N 1.979 121.980 119.914 0.144 0.000 2.604 156 V HA 0.365 4.483 4.120 -0.003 0.000 0.305 156 V C -0.604 175.670 176.094 0.299 0.000 1.043 156 V CA -0.591 61.845 62.300 0.226 0.000 0.888 156 V CB 1.893 33.812 31.823 0.160 0.000 0.995 156 V HN 0.633 nan 8.190 nan 0.000 0.429 157 Q N 3.209 123.167 119.800 0.263 0.000 2.353 157 Q HA 0.659 4.997 4.340 -0.003 0.000 0.268 157 Q C -1.754 174.460 176.000 0.357 0.000 1.045 157 Q CA -0.682 55.230 55.803 0.182 0.000 0.811 157 Q CB 2.960 31.608 28.738 -0.150 0.000 1.305 157 Q HN 0.829 nan 8.270 nan 0.000 0.447 158 Y N -0.797 119.694 120.300 0.317 0.000 2.588 158 Y HA 0.832 5.380 4.550 -0.003 0.000 0.343 158 Y C -1.565 174.641 175.900 0.509 0.000 1.065 158 Y CA -1.267 56.982 58.100 0.248 0.000 1.038 158 Y CB 1.212 39.746 38.460 0.124 0.000 1.297 158 Y HN 0.775 nan 8.280 nan 0.000 0.467 159 W N 0.086 121.551 121.300 0.276 0.000 3.057 159 W HA 0.637 5.295 4.660 -0.003 0.000 0.328 159 W C -2.235 174.397 176.519 0.187 0.000 1.232 159 W CA -1.646 55.795 57.345 0.159 0.000 1.187 159 W CB 1.145 30.570 29.460 -0.057 0.000 1.417 159 W HN 0.597 nan 8.180 nan 0.000 0.569 160 K N 2.366 122.875 120.400 0.182 0.000 2.339 160 K HA 0.090 4.408 4.320 -0.003 0.000 0.286 160 K C 0.199 176.806 176.600 0.011 0.000 1.050 160 K CA -0.517 55.650 56.287 -0.199 0.000 0.956 160 K CB 1.117 33.492 32.500 -0.207 0.000 0.990 160 K HN 0.582 nan 8.250 nan 0.000 0.475 161 Q N 1.028 120.766 119.800 -0.104 0.000 2.304 161 Q HA -0.057 4.281 4.340 -0.003 0.000 0.301 161 Q C 0.729 176.776 176.000 0.079 0.000 1.063 161 Q CA 1.403 57.230 55.803 0.040 0.000 0.947 161 Q CB 0.263 28.987 28.738 -0.023 0.000 1.201 161 Q HN 0.905 nan 8.270 nan 0.000 0.389 162 G N 2.318 111.198 108.800 0.135 0.000 2.179 162 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.260 162 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.260 162 G C 0.033 174.962 174.900 0.048 0.000 0.977 162 G CA 0.448 45.589 45.100 0.069 0.000 0.641 162 G HN 0.912 nan 8.290 nan 0.000 0.533 163 T N -3.476 111.127 114.554 0.082 0.000 2.916 163 T HA 0.678 5.026 4.350 -0.003 0.000 0.292 163 T C 0.168 174.847 174.700 -0.035 0.000 1.064 163 T CA 0.063 62.178 62.100 0.025 0.000 1.011 163 T CB 2.302 71.191 68.868 0.036 0.000 1.152 163 T HN -0.154 nan 8.240 nan 0.000 0.510 164 D N -0.187 120.155 120.400 -0.098 0.000 2.360 164 D HA 0.071 4.709 4.640 -0.003 0.000 0.210 164 D C 0.400 176.558 176.300 -0.237 0.000 1.047 164 D CA 0.184 54.067 54.000 -0.195 0.000 0.854 164 D CB 0.421 41.120 40.800 -0.169 0.000 0.936 164 D HN 0.726 nan 8.370 nan 0.000 0.514 165 E N 1.933 122.025 120.200 -0.180 0.000 2.292 165 E HA 0.047 4.395 4.350 -0.003 0.000 0.265 165 E C -0.454 175.910 176.600 -0.392 0.000 1.093 165 E CA 0.333 56.558 56.400 -0.291 0.000 0.922 165 E CB 0.341 29.924 29.700 -0.195 0.000 1.001 165 E HN -0.055 nan 8.360 nan 0.000 0.444 166 K N 3.469 123.522 120.400 -0.578 0.000 2.328 166 K HA 0.473 4.792 4.320 -0.003 0.000 0.246 166 K C -1.114 174.974 176.600 -0.854 0.000 0.955 166 K CA -0.767 55.202 56.287 -0.530 0.000 0.817 166 K CB 1.338 33.596 32.500 -0.404 0.000 1.208 166 K HN 0.285 nan 8.250 nan 0.000 0.432 167 F N 0.731 120.461 119.950 -0.367 0.000 2.576 167 F HA 0.348 4.873 4.527 -0.003 0.000 0.313 167 F C -0.126 175.519 175.800 -0.259 0.000 1.078 167 F CA -0.748 57.022 58.000 -0.384 0.000 0.921 167 F CB 2.296 40.902 39.000 -0.656 0.000 1.232 167 F HN 0.338 nan 8.300 nan 0.000 0.459 168 Q N 4.078 123.940 119.800 0.102 0.000 2.353 168 Q HA 0.819 5.157 4.340 -0.003 0.000 0.268 168 Q C -1.447 174.638 176.000 0.142 0.000 1.045 168 Q CA -0.732 55.142 55.803 0.118 0.000 0.811 168 Q CB 2.555 31.332 28.738 0.065 0.000 1.305 168 Q HN 0.749 nan 8.270 nan 0.000 0.447 169 I N -0.870 119.793 120.570 0.155 0.000 2.994 169 I HA 0.599 4.767 4.170 -0.003 0.000 0.306 169 I C -1.059 175.086 176.117 0.047 0.000 1.195 169 I CA -0.932 60.431 61.300 0.105 0.000 1.001 169 I CB 2.707 40.796 38.000 0.147 0.000 1.244 169 I HN 0.389 nan 8.210 nan 0.000 0.437 170 T N 3.862 118.417 114.554 0.002 0.000 2.893 170 T HA 0.466 4.814 4.350 -0.003 0.000 0.324 170 T C -2.416 172.268 174.700 -0.028 0.000 1.082 170 T CA -0.918 61.164 62.100 -0.030 0.000 0.983 170 T CB 0.868 69.701 68.868 -0.059 0.000 1.005 170 T HN 0.463 nan 8.240 nan 0.000 0.475 171 P HA 0.128 nan 4.420 nan 0.000 0.267 171 P C 0.798 178.031 177.300 -0.111 0.000 1.200 171 P CA -0.226 62.860 63.100 -0.022 0.000 0.772 171 P CB 0.790 32.562 31.700 0.121 0.000 0.855 172 Q N 0.980 120.616 119.800 -0.274 0.000 2.187 172 Q HA -0.075 4.263 4.340 -0.003 0.000 0.199 172 Q C -0.214 175.424 176.000 -0.604 0.000 0.957 172 Q CA 1.240 56.753 55.803 -0.484 0.000 0.857 172 Q CB 0.098 28.410 28.738 -0.710 0.000 0.929 172 Q HN 0.482 nan 8.270 nan 0.000 0.453 173 Y N -0.360 119.836 120.300 -0.174 0.000 2.968 173 Y HA 0.141 4.689 4.550 -0.003 0.000 0.316 173 Y C 0.510 176.448 175.900 0.064 0.000 1.359 173 Y CA -0.915 57.122 58.100 -0.105 0.000 1.107 173 Y CB 0.257 38.562 38.460 -0.259 0.000 1.374 173 Y HN 0.037 nan 8.280 nan 0.000 0.621 174 D N 0.247 120.897 120.400 0.416 0.000 2.344 174 D HA 0.070 4.708 4.640 -0.003 0.000 0.242 174 D C -0.455 176.021 176.300 0.294 0.000 1.159 174 D CA 0.400 54.707 54.000 0.512 0.000 0.859 174 D CB -0.927 40.162 40.800 0.482 0.000 0.925 174 D HN 0.332 nan 8.370 nan 0.000 0.510 175 F N -1.635 118.399 119.950 0.140 0.000 2.711 175 F HA 0.781 5.307 4.527 -0.003 0.000 0.313 175 F C -1.221 174.580 175.800 0.003 0.000 1.141 175 F CA -1.492 56.367 58.000 -0.235 0.000 0.941 175 F CB 1.396 40.303 39.000 -0.154 0.000 1.349 175 F HN -0.203 nan 8.300 nan 0.000 0.464 176 E N 0.395 120.644 120.200 0.082 0.000 2.392 176 E HA 0.719 5.067 4.350 -0.003 0.000 0.279 176 E C -2.260 174.339 176.600 -0.003 0.000 0.964 176 E CA -0.772 55.676 56.400 0.081 0.000 0.777 176 E CB 2.555 32.368 29.700 0.189 0.000 1.249 176 E HN 0.716 nan 8.360 nan 0.000 0.449 177 V N 3.995 123.852 119.914 -0.095 0.000 2.483 177 V HA 0.433 4.551 4.120 -0.003 0.000 0.297 177 V C -0.594 175.346 176.094 -0.257 0.000 1.027 177 V CA -0.680 61.439 62.300 -0.302 0.000 0.855 177 V CB 1.362 32.929 31.823 -0.426 0.000 0.995 177 V HN 0.610 nan 8.190 nan 0.000 0.424 178 L N 6.595 127.636 121.223 -0.304 0.000 2.265 178 L HA 0.651 4.990 4.340 -0.003 0.000 0.289 178 L C 0.469 177.151 176.870 -0.312 0.000 1.033 178 L CA -0.475 54.138 54.840 -0.378 0.000 0.814 178 L CB 0.934 42.642 42.059 -0.585 0.000 1.203 178 L HN 0.721 nan 8.230 nan 0.000 0.423 179 R N 1.574 121.925 120.500 -0.248 0.000 2.875 179 R HA 0.478 4.816 4.340 -0.003 0.000 0.251 179 R C -0.248 175.952 176.300 -0.166 0.000 1.123 179 R CA -0.972 55.020 56.100 -0.180 0.000 1.064 179 R CB 0.617 30.844 30.300 -0.122 0.000 1.205 179 R HN 0.549 nan 8.270 nan 0.000 0.503 180 N N -0.263 118.365 118.700 -0.120 0.000 2.725 180 N HA -0.178 4.560 4.740 -0.003 0.000 0.251 180 N C -0.901 174.557 175.510 -0.088 0.000 1.031 180 N CA 0.153 53.150 53.050 -0.088 0.000 0.720 180 N CB -1.039 37.407 38.487 -0.068 0.000 0.930 180 N HN 0.370 nan 8.380 nan 0.000 0.543 181 L N 0.276 121.422 121.223 -0.127 0.000 2.416 181 L HA 0.296 4.634 4.340 -0.003 0.000 0.262 181 L C 1.015 177.919 176.870 0.057 0.000 1.093 181 L CA -0.701 54.075 54.840 -0.107 0.000 0.801 181 L CB 0.566 42.373 42.059 -0.421 0.000 1.191 181 L HN 0.152 nan 8.230 nan 0.000 0.459 182 E N 2.591 122.938 120.200 0.246 0.000 2.376 182 E HA 0.117 4.466 4.350 -0.003 0.000 0.266 182 E C -2.201 174.487 176.600 0.147 0.000 1.009 182 E CA -1.634 54.880 56.400 0.189 0.000 0.902 182 E CB 0.222 30.043 29.700 0.202 0.000 0.972 182 E HN 0.293 nan 8.360 nan 0.000 0.439 183 P HA -0.144 nan 4.420 nan 0.000 0.271 183 P C -0.583 176.701 177.300 -0.026 0.000 1.233 183 P CA -0.131 62.887 63.100 -0.137 0.000 0.789 183 P CB 0.290 31.884 31.700 -0.178 0.000 0.951 184 W N -1.578 119.768 121.300 0.076 0.000 6.554 184 W HA -0.162 4.496 4.660 -0.003 0.000 0.398 184 W C -0.307 176.233 176.519 0.036 0.000 1.492 184 W CA 0.263 57.630 57.345 0.037 0.000 1.078 184 W CB -2.684 26.783 29.460 0.012 0.000 2.653 184 W HN 0.205 nan 8.180 nan 0.000 1.591 185 T N -0.142 114.517 114.554 0.175 0.000 2.861 185 T HA 0.428 4.777 4.350 -0.003 0.000 0.287 185 T C 0.189 174.921 174.700 0.053 0.000 1.003 185 T CA -0.719 61.429 62.100 0.079 0.000 0.977 185 T CB 1.750 70.621 68.868 0.005 0.000 0.996 185 T HN -0.177 nan 8.240 nan 0.000 0.448 186 T N 3.579 118.107 114.554 -0.044 0.000 2.729 186 T HA 0.421 4.769 4.350 -0.003 0.000 0.296 186 T C -0.804 173.793 174.700 -0.172 0.000 0.928 186 T CA -0.089 61.993 62.100 -0.030 0.000 1.045 186 T CB -0.123 68.734 68.868 -0.019 0.000 0.902 186 T HN 0.372 nan 8.240 nan 0.000 0.500 187 Y N 0.826 121.083 120.300 -0.072 0.000 2.487 187 Y HA 0.517 5.065 4.550 -0.003 0.000 0.337 187 Y C 0.430 176.158 175.900 -0.285 0.000 1.076 187 Y CA -0.881 57.135 58.100 -0.141 0.000 1.115 187 Y CB 1.316 39.731 38.460 -0.075 0.000 1.235 187 Y HN 0.569 nan 8.280 nan 0.000 0.468 188 c N 2.654 120.978 118.600 -0.461 0.000 2.493 188 c HA 0.865 5.433 4.570 -0.003 0.000 0.326 188 c C -0.496 173.088 174.090 -0.843 0.000 1.200 188 c CA -0.945 54.935 56.329 -0.749 0.000 1.739 188 c CB 0.749 42.567 42.510 -1.155 0.000 2.300 188 c HN 0.632 nan 8.230 nan 0.000 0.500 189 V N 1.714 121.346 119.914 -0.470 0.000 2.971 189 V HA 0.862 4.980 4.120 -0.003 0.000 0.309 189 V C -1.207 174.870 176.094 -0.028 0.000 1.130 189 V CA -0.490 61.697 62.300 -0.188 0.000 0.964 189 V CB 1.643 33.466 31.823 -0.000 0.000 1.029 189 V HN 1.036 nan 8.190 nan 0.000 0.427 190 Q N 2.256 122.125 119.800 0.115 0.000 2.416 190 Q HA 0.889 5.227 4.340 -0.003 0.000 0.281 190 Q C -1.992 174.212 176.000 0.342 0.000 1.067 190 Q CA -0.912 55.022 55.803 0.219 0.000 0.809 190 Q CB 2.905 31.758 28.738 0.191 0.000 1.418 190 Q HN 1.031 nan 8.270 nan 0.000 0.411 191 V N 1.337 121.489 119.914 0.396 0.000 2.962 191 V HA 0.854 4.972 4.120 -0.003 0.000 0.313 191 V C -1.452 174.806 176.094 0.273 0.000 1.099 191 V CA -0.547 61.918 62.300 0.274 0.000 0.971 191 V CB 2.222 33.978 31.823 -0.112 0.000 1.028 191 V HN 0.975 nan 8.190 nan 0.000 0.430 192 R N 3.329 123.835 120.500 0.009 0.000 2.764 192 R HA 0.795 5.133 4.340 -0.003 0.000 0.270 192 R C -0.325 175.861 176.300 -0.190 0.000 1.014 192 R CA -0.466 55.516 56.100 -0.196 0.000 0.904 192 R CB 1.592 31.415 30.300 -0.795 0.000 1.236 192 R HN 0.941 nan 8.270 nan 0.000 0.466 193 G N 0.379 109.021 108.800 -0.265 0.000 2.476 193 G HA2 0.561 4.520 3.960 -0.003 0.000 0.286 193 G HA3 0.561 4.520 3.960 -0.003 0.000 0.286 193 G C -1.678 172.832 174.900 -0.650 0.000 1.177 193 G CA -0.460 44.141 45.100 -0.833 0.000 0.870 193 G HN 0.428 nan 8.290 nan 0.000 0.528 194 F N 0.405 119.751 119.950 -1.008 0.000 2.596 194 F HA 0.560 5.086 4.527 -0.002 0.000 0.311 194 F C -1.260 174.179 175.800 -0.601 0.000 1.116 194 F CA -1.158 56.457 58.000 -0.641 0.000 0.957 194 F CB 1.867 40.583 39.000 -0.474 0.000 1.250 194 F HN 0.293 nan 8.300 nan 0.000 0.444 195 L N 8.462 128.976 121.223 -1.181 0.000 2.384 195 L HA 0.384 4.723 4.340 -0.003 0.000 0.261 195 L C -2.043 174.246 176.870 -0.970 0.000 1.024 195 L CA -1.583 52.752 54.840 -0.841 0.000 0.899 195 L CB 1.406 43.057 42.059 -0.679 0.000 1.243 195 L HN 0.439 nan 8.230 nan 0.000 0.449 196 P HA -0.236 nan 4.420 nan 0.000 0.214 196 P C 1.100 178.247 177.300 -0.256 0.000 1.169 196 P CA 1.508 64.381 63.100 -0.378 0.000 0.908 196 P CB 0.112 31.772 31.700 -0.065 0.000 0.791 197 D N -0.660 119.629 120.400 -0.185 0.000 2.309 197 D HA -0.186 4.452 4.640 -0.003 0.000 0.212 197 D C 1.435 177.663 176.300 -0.121 0.000 0.968 197 D CA 1.096 55.030 54.000 -0.111 0.000 0.882 197 D CB -0.547 40.216 40.800 -0.061 0.000 0.918 197 D HN 0.260 nan 8.370 nan 0.000 0.503 198 R N -0.549 119.831 120.500 -0.200 0.000 2.397 198 R HA 0.140 4.478 4.340 -0.003 0.000 0.241 198 R C -0.144 176.033 176.300 -0.204 0.000 0.914 198 R CA -0.049 55.949 56.100 -0.170 0.000 1.071 198 R CB -0.071 30.124 30.300 -0.176 0.000 1.116 198 R HN 0.037 nan 8.270 nan 0.000 0.524 199 N N 1.521 120.059 118.700 -0.271 0.000 2.727 199 N HA -0.226 4.512 4.740 -0.003 0.000 0.249 199 N C -0.760 174.603 175.510 -0.245 0.000 1.048 199 N CA 0.958 53.880 53.050 -0.212 0.000 0.714 199 N CB -0.654 37.785 38.487 -0.080 0.000 0.959 199 N HN 0.202 nan 8.380 nan 0.000 0.544 200 K N 0.411 120.540 120.400 -0.452 0.000 2.376 200 K HA 0.761 5.079 4.320 -0.003 0.000 0.257 200 K C -1.081 175.265 176.600 -0.424 0.000 0.939 200 K CA -0.618 55.460 56.287 -0.348 0.000 0.809 200 K CB 1.302 33.618 32.500 -0.307 0.000 1.121 200 K HN 0.152 nan 8.250 nan 0.000 0.425 201 A N 2.744 125.463 122.820 -0.168 0.000 2.337 201 A HA 0.725 5.043 4.320 -0.003 0.000 0.329 201 A C -0.080 177.400 177.584 -0.174 0.000 1.146 201 A CA -0.562 51.425 52.037 -0.084 0.000 0.800 201 A CB 1.435 20.443 19.000 0.013 0.000 1.220 201 A HN 0.829 nan 8.150 nan 0.000 0.472 202 G N 0.132 108.799 108.800 -0.222 0.000 2.535 202 G HA2 0.524 4.482 3.960 -0.003 0.000 0.303 202 G HA3 0.524 4.482 3.960 -0.003 0.000 0.303 202 G C -0.322 174.442 174.900 -0.227 0.000 1.237 202 G CA -0.609 44.397 45.100 -0.157 0.000 0.986 202 G HN 0.791 nan 8.290 nan 0.000 0.494 203 E N -0.864 119.268 120.200 -0.114 0.000 2.390 203 E HA 0.099 4.447 4.350 -0.003 0.000 0.261 203 E C -0.759 175.794 176.600 -0.078 0.000 1.076 203 E CA 0.008 56.357 56.400 -0.085 0.000 0.905 203 E CB 1.094 30.814 29.700 0.032 0.000 0.984 203 E HN 0.456 nan 8.360 nan 0.000 0.427 204 W N 1.640 122.977 121.300 0.062 0.000 2.202 204 W HA 0.060 4.719 4.660 -0.002 0.000 0.332 204 W C 0.927 177.501 176.519 0.092 0.000 1.263 204 W CA -0.531 56.858 57.345 0.074 0.000 1.223 204 W CB 0.669 30.173 29.460 0.073 0.000 1.128 204 W HN 0.429 nan 8.180 nan 0.000 0.573 205 S N 1.405 117.342 115.700 0.396 0.000 2.608 205 S HA 0.185 4.653 4.470 -0.003 0.000 0.261 205 S C 0.061 174.813 174.600 0.252 0.000 1.314 205 S CA -0.942 57.420 58.200 0.270 0.000 0.992 205 S CB 0.781 64.125 63.200 0.241 0.000 0.935 205 S HN 0.440 nan 8.310 nan 0.000 0.564 206 E N 1.883 122.194 120.200 0.185 0.000 2.392 206 E HA 0.260 4.609 4.350 -0.003 0.000 0.264 206 E C -2.282 174.408 176.600 0.150 0.000 1.024 206 E CA -1.730 54.763 56.400 0.155 0.000 0.903 206 E CB 0.018 29.789 29.700 0.118 0.000 0.963 206 E HN 0.452 nan 8.360 nan 0.000 0.432 207 P HA 0.022 nan 4.420 nan 0.000 0.268 207 P C -0.707 176.621 177.300 0.048 0.000 1.204 207 P CA -0.042 63.123 63.100 0.109 0.000 0.768 207 P CB 0.559 32.366 31.700 0.178 0.000 0.842 208 V N 4.125 124.041 119.914 0.004 0.000 2.398 208 V HA 0.281 4.399 4.120 -0.003 0.000 0.286 208 V C -0.132 175.927 176.094 -0.059 0.000 1.026 208 V CA -0.233 62.067 62.300 0.000 0.000 0.868 208 V CB 1.393 33.231 31.823 0.026 0.000 0.982 208 V HN 0.672 nan 8.190 nan 0.000 0.443 209 c N 4.699 123.273 118.600 -0.042 0.000 2.379 209 c HA 0.776 5.344 4.570 -0.003 0.000 0.323 209 c C -0.201 173.879 174.090 -0.015 0.000 1.262 209 c CA -0.799 55.493 56.329 -0.061 0.000 1.581 209 c CB 0.720 43.195 42.510 -0.059 0.000 2.221 209 c HN 0.815 nan 8.230 nan 0.000 0.497 210 E N 1.310 121.511 120.200 0.002 0.000 2.340 210 E HA 0.326 4.674 4.350 -0.003 0.000 0.273 210 E C -1.252 175.385 176.600 0.062 0.000 0.891 210 E CA -0.492 55.923 56.400 0.025 0.000 0.757 210 E CB 2.150 31.859 29.700 0.014 0.000 1.231 210 E HN 0.719 nan 8.360 nan 0.000 0.439 211 Q N 1.456 121.294 119.800 0.063 0.000 2.290 211 Q HA 0.305 4.643 4.340 -0.003 0.000 0.259 211 Q C -0.356 175.681 176.000 0.062 0.000 0.941 211 Q CA -0.418 55.441 55.803 0.092 0.000 0.912 211 Q CB 0.951 29.755 28.738 0.110 0.000 1.244 211 Q HN 0.660 nan 8.270 nan 0.000 0.441 212 T N 0.845 115.439 114.554 0.066 0.000 2.813 212 T HA 0.201 4.549 4.350 -0.003 0.000 0.297 212 T C 0.991 175.547 174.700 -0.241 0.000 1.036 212 T CA 0.058 62.124 62.100 -0.057 0.000 1.044 212 T CB 1.198 70.043 68.868 -0.038 0.000 0.993 212 T HN 0.749 nan 8.240 nan 0.000 0.535 213 T N -1.238 113.062 114.554 -0.424 0.000 3.074 213 T HA 0.362 4.710 4.350 -0.003 0.000 0.182 213 T C 0.410 174.370 174.700 -1.233 0.000 0.747 213 T CA 0.159 61.646 62.100 -1.021 0.000 1.884 213 T CB -0.607 67.919 68.868 -0.569 0.000 2.388 213 T HN 1.115 nan 8.240 nan 0.000 0.421 214 H N -0.837 117.750 119.070 -0.804 0.000 3.014 214 H HA 0.632 5.186 4.556 -0.003 0.000 0.337 214 H C -1.238 173.942 175.328 -0.247 0.000 1.320 214 H CA -1.142 54.592 56.048 -0.522 0.000 1.128 214 H CB 0.964 30.481 29.762 -0.409 0.000 1.862 214 H HN 0.466 nan 8.280 nan 0.000 0.536 215 D N 0.000 120.273 120.400 -0.212 0.000 6.856 215 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 215 D CA 0.000 53.861 54.000 -0.231 0.000 0.868 215 D CB 0.000 40.709 40.800 -0.152 0.000 0.688 215 D HN 0.000 nan 8.370 nan 0.000 0.683