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 3e5q_1_F DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS EKSLRTVFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVAEXXXXX PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG VHHVTVSRVL ACLKRENILD KKKNKIIVYN DATA SEQUENCE LGELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.703 175.800 -0.162 0.000 0.967 19 F CA 0.000 57.834 58.000 -0.277 0.000 1.383 19 F CB 0.000 38.901 39.000 -0.165 0.000 1.145 20 F N 0.969 120.904 119.950 -0.025 0.000 2.741 20 F HA -0.227 4.299 4.527 -0.001 0.000 0.204 20 F C -2.082 173.692 175.800 -0.044 0.000 1.051 20 F CA -0.285 57.668 58.000 -0.079 0.000 0.819 20 F CB -1.461 37.450 39.000 -0.148 0.000 0.657 20 F HN -0.115 nan 8.300 nan 0.000 0.842 21 P HA 0.205 nan 4.420 nan 0.000 0.276 21 P C -0.023 177.354 177.300 0.128 0.000 1.243 21 P CA -0.188 62.981 63.100 0.115 0.000 0.768 21 P CB 1.194 32.949 31.700 0.091 0.000 0.856 22 I N 2.127 122.798 120.570 0.169 0.000 2.317 22 I HA 0.169 4.339 4.170 -0.001 0.000 0.286 22 I C 1.199 177.436 176.117 0.201 0.000 1.119 22 I CA -0.093 61.297 61.300 0.151 0.000 1.228 22 I CB -0.356 37.704 38.000 0.100 0.000 1.476 22 I HN 0.356 nan 8.210 nan 0.000 0.514 23 E N 4.024 124.320 120.200 0.161 0.000 2.033 23 E HA -0.344 4.005 4.350 -0.001 0.000 0.199 23 E C 1.763 178.442 176.600 0.133 0.000 1.011 23 E CA 1.911 58.412 56.400 0.169 0.000 0.815 23 E CB 0.124 29.892 29.700 0.114 0.000 0.755 23 E HN 0.686 nan 8.360 nan 0.000 0.451 24 K N 0.108 120.557 120.400 0.082 0.000 2.296 24 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 24 K C 1.901 178.527 176.600 0.043 0.000 1.042 24 K CA 1.438 57.765 56.287 0.066 0.000 0.934 24 K CB -0.289 32.246 32.500 0.058 0.000 0.727 24 K HN 0.151 nan 8.250 nan 0.000 0.480 25 L N 0.471 121.616 121.223 -0.130 0.000 2.307 25 L HA 0.072 4.411 4.340 -0.001 0.000 0.211 25 L C 1.687 178.317 176.870 -0.399 0.000 1.099 25 L CA 1.076 55.649 54.840 -0.444 0.000 0.816 25 L CB -0.283 41.119 42.059 -1.096 0.000 0.952 25 L HN 0.108 nan 8.230 nan 0.000 0.455 26 R N 0.201 120.637 120.500 -0.107 0.000 2.189 26 R HA -0.291 4.048 4.340 -0.001 0.000 0.252 26 R C 1.763 178.143 176.300 0.134 0.000 1.134 26 R CA 2.199 58.470 56.100 0.285 0.000 0.954 26 R CB -1.189 29.282 30.300 0.286 0.000 0.890 26 R HN 0.603 nan 8.270 nan 0.000 0.443 27 N N -0.416 118.303 118.700 0.032 0.000 2.586 27 N HA -0.180 4.560 4.740 -0.001 0.000 0.191 27 N C 0.012 175.263 175.510 -0.433 0.000 1.085 27 N CA 0.889 53.812 53.050 -0.213 0.000 0.921 27 N CB -0.015 38.281 38.487 -0.318 0.000 0.954 27 N HN 0.383 nan 8.380 nan 0.000 0.448 28 Y N -1.065 119.229 120.300 -0.009 0.000 2.696 28 Y HA 0.170 4.719 4.550 -0.001 0.000 0.255 28 Y C 1.610 177.641 175.900 0.220 0.000 1.103 28 Y CA -0.635 57.485 58.100 0.033 0.000 1.126 28 Y CB -0.461 37.953 38.460 -0.077 0.000 1.197 28 Y HN -0.008 nan 8.280 nan 0.000 0.574 29 T N -2.054 112.702 114.554 0.338 0.000 2.684 29 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 29 T C 1.728 176.540 174.700 0.186 0.000 1.036 29 T CA 1.634 63.941 62.100 0.345 0.000 1.148 29 T CB -0.164 68.870 68.868 0.276 0.000 0.863 29 T HN 0.318 nan 8.240 nan 0.000 0.436 30 Q N 1.614 121.492 119.800 0.129 0.000 2.591 30 Q HA 0.075 4.415 4.340 -0.001 0.000 0.219 30 Q C 1.665 177.718 176.000 0.088 0.000 0.981 30 Q CA 0.698 56.546 55.803 0.075 0.000 0.945 30 Q CB -1.010 27.752 28.738 0.041 0.000 0.985 30 Q HN 0.625 nan 8.270 nan 0.000 0.542 31 M N -0.723 118.973 119.600 0.160 0.000 2.516 31 M HA 0.276 4.756 4.480 -0.001 0.000 0.259 31 M C 0.878 177.259 176.300 0.135 0.000 1.146 31 M CA 0.677 56.071 55.300 0.158 0.000 1.122 31 M CB 0.434 33.151 32.600 0.194 0.000 1.341 31 M HN 0.173 nan 8.290 nan 0.000 0.478 32 G N 1.400 110.235 108.800 0.058 0.000 2.434 32 G HA2 0.618 4.577 3.960 -0.001 0.000 0.330 32 G HA3 0.618 4.577 3.960 -0.001 0.000 0.330 32 G C -0.385 174.397 174.900 -0.197 0.000 1.155 32 G CA -0.750 44.176 45.100 -0.290 0.000 0.917 32 G HN 0.126 nan 8.290 nan 0.000 0.493 33 L N 1.278 122.414 121.223 -0.145 0.000 2.410 33 L HA 0.201 4.541 4.340 -0.001 0.000 0.273 33 L C 0.294 177.115 176.870 -0.082 0.000 1.144 33 L CA 0.017 54.800 54.840 -0.095 0.000 0.863 33 L CB 0.425 42.422 42.059 -0.104 0.000 1.140 33 L HN 0.256 nan 8.230 nan 0.000 0.463 34 I N 4.672 125.208 120.570 -0.057 0.000 2.441 34 I HA 0.293 4.462 4.170 -0.001 0.000 0.287 34 I C 0.359 176.460 176.117 -0.028 0.000 1.049 34 I CA -0.173 61.123 61.300 -0.007 0.000 1.381 34 I CB 0.712 38.714 38.000 0.004 0.000 1.409 34 I HN 0.560 nan 8.210 nan 0.000 0.523 35 R N 4.225 124.753 120.500 0.048 0.000 2.510 35 R HA 0.338 4.677 4.340 -0.001 0.000 0.287 35 R C -1.774 174.630 176.300 0.174 0.000 1.084 35 R CA -0.799 55.319 56.100 0.030 0.000 0.934 35 R CB 2.189 32.476 30.300 -0.022 0.000 1.201 35 R HN 0.539 nan 8.270 nan 0.000 0.431 36 D N 2.312 122.712 120.400 0.001 0.000 2.185 36 D HA 0.486 5.125 4.640 -0.001 0.000 0.247 36 D C -0.763 175.429 176.300 -0.180 0.000 1.027 36 D CA 0.057 54.079 54.000 0.038 0.000 0.861 36 D CB 1.246 42.031 40.800 -0.025 0.000 1.202 36 D HN 0.172 nan 8.370 nan 0.000 0.453 37 F N 0.667 120.624 119.950 0.012 0.000 2.556 37 F HA 0.575 5.101 4.527 -0.001 0.000 0.314 37 F C 0.372 176.178 175.800 0.011 0.000 1.106 37 F CA -1.064 56.946 58.000 0.018 0.000 0.911 37 F CB 1.670 40.694 39.000 0.039 0.000 1.190 37 F HN 0.268 nan 8.300 nan 0.000 0.448 38 A N 3.465 126.361 122.820 0.127 0.000 2.340 38 A HA 0.412 4.731 4.320 -0.001 0.000 0.268 38 A C 0.208 177.852 177.584 0.101 0.000 1.100 38 A CA -0.668 51.417 52.037 0.081 0.000 0.803 38 A CB 0.473 19.494 19.000 0.036 0.000 1.043 38 A HN 0.814 nan 8.150 nan 0.000 0.488 39 K N 0.470 120.912 120.400 0.071 0.000 2.508 39 K HA 0.181 4.501 4.320 -0.001 0.000 0.273 39 K C 1.417 178.057 176.600 0.066 0.000 0.964 39 K CA 1.365 57.690 56.287 0.064 0.000 0.948 39 K CB -0.095 32.433 32.500 0.048 0.000 0.917 39 K HN 1.617 nan 8.250 nan 0.000 0.512 40 G N 0.850 109.683 108.800 0.056 0.000 2.480 40 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.246 40 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.246 40 G C 0.065 175.008 174.900 0.073 0.000 1.073 40 G CA 0.875 46.008 45.100 0.054 0.000 0.643 40 G HN 0.962 nan 8.290 nan 0.000 0.525 41 S N 0.662 116.427 115.700 0.109 0.000 2.465 41 S HA 0.741 5.210 4.470 -0.001 0.000 0.279 41 S C 0.317 175.065 174.600 0.245 0.000 1.201 41 S CA 0.501 58.800 58.200 0.166 0.000 1.053 41 S CB 1.740 65.030 63.200 0.149 0.000 0.953 41 S HN 1.851 nan 8.310 nan 0.000 0.488 42 A N 3.916 126.872 122.820 0.228 0.000 2.454 42 A HA 0.422 4.741 4.320 -0.001 0.000 0.260 42 A C 1.036 178.766 177.584 0.243 0.000 1.106 42 A CA -0.767 51.374 52.037 0.174 0.000 0.780 42 A CB -0.012 19.160 19.000 0.287 0.000 1.044 42 A HN 1.069 nan 8.150 nan 0.000 0.498 43 V N 3.341 123.185 119.914 -0.117 0.000 3.217 43 V HA 0.032 4.151 4.120 -0.001 0.000 0.264 43 V C 0.514 176.605 176.094 -0.006 0.000 1.135 43 V CA 1.107 63.142 62.300 -0.441 0.000 1.142 43 V CB -0.930 30.441 31.823 -0.754 0.000 0.754 43 V HN 0.697 nan 8.190 nan 0.000 0.484 44 I N 0.890 121.502 120.570 0.071 0.000 2.590 44 I HA 0.271 4.441 4.170 -0.001 0.000 0.283 44 I C -0.766 175.501 176.117 0.250 0.000 1.154 44 I CA -0.169 61.205 61.300 0.123 0.000 1.067 44 I CB 1.889 39.898 38.000 0.013 0.000 1.243 44 I HN 0.119 nan 8.210 nan 0.000 0.451 45 M N 7.294 127.024 119.600 0.216 0.000 2.211 45 M HA 0.342 4.821 4.480 -0.001 0.000 0.356 45 M C -2.414 173.929 176.300 0.070 0.000 1.216 45 M CA -1.573 53.822 55.300 0.159 0.000 1.134 45 M CB 0.560 33.211 32.600 0.085 0.000 1.564 45 M HN 0.135 nan 8.290 nan 0.000 0.463 46 P HA 0.113 nan 4.420 nan 0.000 0.270 46 P C 0.769 178.035 177.300 -0.055 0.000 1.242 46 P CA 0.724 63.792 63.100 -0.054 0.000 0.768 46 P CB 0.649 32.256 31.700 -0.154 0.000 0.820 47 G N 2.253 111.036 108.800 -0.028 0.000 2.213 47 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.236 47 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.236 47 G C 0.151 175.053 174.900 0.003 0.000 0.991 47 G CA -0.279 44.809 45.100 -0.020 0.000 0.629 47 G HN 0.594 nan 8.290 nan 0.000 0.517 48 E N 1.144 121.358 120.200 0.023 0.000 2.360 48 E HA 0.334 4.683 4.350 -0.001 0.000 0.269 48 E C -0.261 176.364 176.600 0.041 0.000 1.022 48 E CA -0.184 56.247 56.400 0.052 0.000 0.887 48 E CB 0.410 30.169 29.700 0.097 0.000 0.990 48 E HN 0.304 nan 8.360 nan 0.000 0.426 49 E N 6.344 126.572 120.200 0.047 0.000 2.183 49 E HA 0.141 4.490 4.350 -0.001 0.000 0.250 49 E C -0.997 175.623 176.600 0.034 0.000 0.901 49 E CA -0.747 55.669 56.400 0.028 0.000 0.741 49 E CB 0.330 30.044 29.700 0.024 0.000 1.182 49 E HN 0.362 nan 8.360 nan 0.000 0.425 50 I N 4.001 124.574 120.570 0.005 0.000 2.342 50 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 50 I C 1.140 177.222 176.117 -0.059 0.000 1.010 50 I CA -0.169 61.120 61.300 -0.018 0.000 1.308 50 I CB 1.147 39.091 38.000 -0.094 0.000 1.400 50 I HN 0.477 nan 8.210 nan 0.000 0.488 51 T N 0.468 115.000 114.554 -0.037 0.000 3.442 51 T HA 0.452 4.802 4.350 -0.001 0.000 0.295 51 T C 0.019 174.666 174.700 -0.088 0.000 1.007 51 T CA -0.451 61.592 62.100 -0.095 0.000 0.962 51 T CB -0.195 68.646 68.868 -0.046 0.000 1.187 51 T HN 0.395 nan 8.240 nan 0.000 0.490 52 S N 1.603 117.248 115.700 -0.093 0.000 2.533 52 S HA 0.560 5.029 4.470 -0.001 0.000 0.271 52 S C -0.647 173.859 174.600 -0.156 0.000 1.143 52 S CA -1.025 57.144 58.200 -0.051 0.000 0.891 52 S CB 1.420 64.689 63.200 0.116 0.000 1.105 52 S HN 0.209 nan 8.310 nan 0.000 0.468 53 M N 2.824 122.402 119.600 -0.036 0.000 2.269 53 M HA 0.220 4.700 4.480 -0.001 0.000 0.350 53 M C -0.237 176.049 176.300 -0.024 0.000 1.429 53 M CA -0.150 55.160 55.300 0.017 0.000 1.063 53 M CB -0.858 31.840 32.600 0.163 0.000 1.841 53 M HN 0.555 nan 8.290 nan 0.000 0.455 54 I N 3.741 124.210 120.570 -0.169 0.000 2.282 54 I HA 0.180 4.349 4.170 -0.001 0.000 0.290 54 I C -0.214 175.945 176.117 0.071 0.000 1.090 54 I CA -0.638 60.493 61.300 -0.281 0.000 1.231 54 I CB -0.319 37.366 38.000 -0.526 0.000 1.434 54 I HN 0.370 nan 8.210 nan 0.000 0.487 55 F N 7.472 127.521 119.950 0.166 0.000 2.466 55 F HA 0.335 4.861 4.527 -0.001 0.000 0.363 55 F C -0.145 175.740 175.800 0.142 0.000 1.109 55 F CA -0.487 57.662 58.000 0.248 0.000 1.161 55 F CB 0.443 39.820 39.000 0.628 0.000 1.117 55 F HN 0.380 nan 8.300 nan 0.000 0.539 56 L N 7.007 127.907 121.223 -0.539 0.000 2.417 56 L HA 0.309 4.648 4.340 -0.001 0.000 0.268 56 L C 0.689 177.018 176.870 -0.901 0.000 1.158 56 L CA -0.206 54.328 54.840 -0.510 0.000 0.819 56 L CB 1.442 43.285 42.059 -0.361 0.000 1.112 56 L HN 0.692 nan 8.230 nan 0.000 0.458 57 V N -0.237 119.395 119.914 -0.470 0.000 3.411 57 V HA 0.337 4.456 4.120 -0.001 0.000 0.287 57 V C -0.200 175.792 176.094 -0.171 0.000 1.543 57 V CA 0.165 62.251 62.300 -0.355 0.000 1.028 57 V CB 1.101 32.851 31.823 -0.122 0.000 0.840 57 V HN 0.686 nan 8.190 nan 0.000 0.435 58 E N -0.547 119.565 120.200 -0.147 0.000 2.406 58 E HA 0.594 4.943 4.350 -0.001 0.000 0.297 58 E C -0.106 176.444 176.600 -0.083 0.000 0.917 58 E CA -0.023 56.325 56.400 -0.087 0.000 0.795 58 E CB 0.838 30.518 29.700 -0.033 0.000 1.285 58 E HN 1.843 nan 8.360 nan 0.000 0.400 59 G N 2.210 110.955 108.800 -0.091 0.000 2.362 59 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.517 59 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.517 59 G C -0.895 173.935 174.900 -0.117 0.000 1.256 59 G CA -0.355 44.705 45.100 -0.067 0.000 1.027 59 G HN 0.614 nan 8.290 nan 0.000 0.491 60 K N -0.677 119.691 120.400 -0.053 0.000 2.208 60 K HA 0.839 5.158 4.320 -0.001 0.000 0.247 60 K C -0.629 175.964 176.600 -0.012 0.000 0.953 60 K CA -0.889 55.384 56.287 -0.023 0.000 0.837 60 K CB 1.238 33.808 32.500 0.117 0.000 1.131 60 K HN 0.493 nan 8.250 nan 0.000 0.431 61 I N 2.549 123.129 120.570 0.017 0.000 2.607 61 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 61 I C -1.018 175.090 176.117 -0.016 0.000 1.129 61 I CA -0.839 60.446 61.300 -0.024 0.000 1.042 61 I CB 2.240 40.181 38.000 -0.099 0.000 1.242 61 I HN 0.496 nan 8.210 nan 0.000 0.421 62 K N 6.808 127.109 120.400 -0.166 0.000 2.235 62 K HA 0.633 4.952 4.320 -0.001 0.000 0.266 62 K C -1.793 174.586 176.600 -0.368 0.000 0.980 62 K CA -0.631 55.389 56.287 -0.445 0.000 0.849 62 K CB 1.220 33.401 32.500 -0.532 0.000 1.098 62 K HN 0.387 nan 8.250 nan 0.000 0.445 63 L N 3.636 124.644 121.223 -0.359 0.000 2.296 63 L HA 0.380 4.719 4.340 -0.001 0.000 0.286 63 L C -0.756 175.946 176.870 -0.279 0.000 1.023 63 L CA -0.528 54.128 54.840 -0.307 0.000 0.812 63 L CB 1.504 43.356 42.059 -0.346 0.000 1.223 63 L HN 0.562 nan 8.230 nan 0.000 0.421 64 D N 2.285 122.567 120.400 -0.198 0.000 2.168 64 D HA 0.521 5.160 4.640 -0.001 0.000 0.246 64 D C -0.333 175.906 176.300 -0.102 0.000 1.050 64 D CA -0.372 53.566 54.000 -0.103 0.000 0.857 64 D CB 2.038 42.829 40.800 -0.015 0.000 1.169 64 D HN 0.402 nan 8.370 nan 0.000 0.453 65 I N 1.949 122.458 120.570 -0.102 0.000 2.581 65 I HA 0.281 4.450 4.170 -0.001 0.000 0.288 65 I C -1.014 174.998 176.117 -0.174 0.000 1.047 65 I CA -0.203 60.977 61.300 -0.200 0.000 1.374 65 I CB 0.464 38.303 38.000 -0.268 0.000 1.423 65 I HN 0.266 nan 8.210 nan 0.000 0.549 66 I N 7.309 127.713 120.570 -0.277 0.000 2.433 66 I HA 0.330 4.499 4.170 -0.001 0.000 0.292 66 I C -0.995 174.920 176.117 -0.337 0.000 1.001 66 I CA 0.012 61.215 61.300 -0.162 0.000 1.119 66 I CB 1.336 39.292 38.000 -0.073 0.000 1.289 66 I HN 0.261 nan 8.210 nan 0.000 0.438 67 F N 4.325 124.276 119.950 0.003 0.000 2.415 67 F HA 0.270 4.797 4.527 -0.001 0.000 0.348 67 F C 1.195 176.997 175.800 0.003 0.000 1.119 67 F CA -0.783 57.219 58.000 0.003 0.000 1.069 67 F CB 1.150 40.153 39.000 0.005 0.000 1.124 67 F HN 0.534 nan 8.300 nan 0.000 0.472 68 E N 2.340 122.622 120.200 0.137 0.000 3.057 68 E HA -0.209 4.140 4.350 -0.001 0.000 0.210 68 E C -0.237 176.412 176.600 0.081 0.000 1.418 68 E CA 0.737 57.184 56.400 0.078 0.000 1.157 68 E CB -1.015 28.722 29.700 0.061 0.000 1.133 68 E HN 0.794 nan 8.360 nan 0.000 0.517 69 D N -2.161 118.293 120.400 0.091 0.000 2.475 69 D HA 0.099 4.738 4.640 -0.001 0.000 0.306 69 D C 1.089 177.426 176.300 0.061 0.000 1.304 69 D CA 0.101 54.141 54.000 0.066 0.000 0.862 69 D CB -0.402 40.438 40.800 0.066 0.000 1.306 69 D HN 0.269 nan 8.370 nan 0.000 0.494 70 G N 1.581 110.426 108.800 0.075 0.000 2.137 70 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.237 70 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.237 70 G C 0.219 175.165 174.900 0.077 0.000 1.002 70 G CA 0.267 45.400 45.100 0.056 0.000 0.702 70 G HN 0.831 nan 8.290 nan 0.000 0.515 71 S N -0.398 115.375 115.700 0.121 0.000 2.528 71 S HA 0.591 5.061 4.470 -0.001 0.000 0.277 71 S C 0.987 175.699 174.600 0.186 0.000 1.297 71 S CA 0.431 58.712 58.200 0.135 0.000 1.052 71 S CB 2.502 65.775 63.200 0.122 0.000 0.917 71 S HN 0.486 nan 8.310 nan 0.000 0.492 72 E N 2.519 122.802 120.200 0.139 0.000 1.983 72 E HA 0.065 4.414 4.350 -0.001 0.000 0.202 72 E C -0.473 176.236 176.600 0.182 0.000 0.944 72 E CA 1.046 57.526 56.400 0.134 0.000 0.903 72 E CB -0.046 29.718 29.700 0.106 0.000 0.843 72 E HN 0.719 nan 8.360 nan 0.000 0.542 73 K N -0.643 119.849 120.400 0.152 0.000 5.875 73 K HA -0.121 4.198 4.320 -0.001 0.000 0.758 73 K C -1.013 175.663 176.600 0.125 0.000 2.396 73 K CA 0.232 56.626 56.287 0.179 0.000 1.789 73 K CB -1.014 31.695 32.500 0.348 0.000 2.723 73 K HN 0.429 nan 8.250 nan 0.000 0.169 74 L N 4.667 125.950 121.223 0.100 0.000 2.418 74 L HA 0.190 4.529 4.340 -0.001 0.000 0.265 74 L C 1.381 178.281 176.870 0.049 0.000 1.143 74 L CA -0.325 54.544 54.840 0.048 0.000 0.809 74 L CB 0.659 42.774 42.059 0.093 0.000 1.124 74 L HN 0.638 nan 8.230 nan 0.000 0.456 75 L N 3.475 124.666 121.223 -0.054 0.000 2.519 75 L HA 0.218 4.557 4.340 -0.001 0.000 0.194 75 L C -0.392 176.472 176.870 -0.009 0.000 1.072 75 L CA 0.322 55.078 54.840 -0.140 0.000 0.845 75 L CB 0.583 42.400 42.059 -0.403 0.000 1.138 75 L HN 0.779 nan 8.230 nan 0.000 0.487 76 Y N -4.772 115.605 120.300 0.128 0.000 2.981 76 Y HA 0.391 4.941 4.550 -0.001 0.000 0.359 76 Y C -1.616 174.393 175.900 0.182 0.000 1.359 76 Y CA -1.660 56.604 58.100 0.273 0.000 1.105 76 Y CB 0.575 39.287 38.460 0.421 0.000 1.840 76 Y HN -0.171 nan 8.280 nan 0.000 0.426 77 Y N 0.653 121.283 120.300 0.549 0.000 2.650 77 Y HA 0.893 5.443 4.550 -0.001 0.000 0.331 77 Y C 0.088 176.276 175.900 0.479 0.000 1.082 77 Y CA -0.797 57.574 58.100 0.452 0.000 1.171 77 Y CB 2.117 40.813 38.460 0.393 0.000 1.326 77 Y HN 0.881 nan 8.280 nan 0.000 0.513 78 A N -0.378 122.703 122.820 0.436 0.000 2.430 78 A HA 0.888 5.208 4.320 -0.001 0.000 0.300 78 A C -0.185 176.853 177.584 -0.911 0.000 1.124 78 A CA 0.070 52.077 52.037 -0.050 0.000 0.766 78 A CB 1.281 20.262 19.000 -0.032 0.000 1.328 78 A HN 0.895 nan 8.150 nan 0.000 0.424 79 G N -0.603 107.057 108.800 -1.899 0.000 3.340 79 G HA2 0.561 4.520 3.960 -0.001 0.000 0.176 79 G HA3 0.561 4.520 3.960 -0.001 0.000 0.176 79 G C 0.218 174.633 174.900 -0.808 0.000 1.103 79 G CA 0.074 43.980 45.100 -1.991 0.000 0.779 79 G HN 1.426 nan 8.290 nan 0.000 0.673 80 G N -0.185 108.319 108.800 -0.494 0.000 2.325 80 G HA2 0.417 4.377 3.960 -0.001 0.000 0.298 80 G HA3 0.417 4.377 3.960 -0.001 0.000 0.298 80 G C 0.405 175.204 174.900 -0.169 0.000 1.134 80 G CA 0.431 45.385 45.100 -0.243 0.000 0.876 80 G HN 0.627 nan 8.290 nan 0.000 0.452 81 N N 0.464 119.023 118.700 -0.236 0.000 2.946 81 N HA -0.223 4.516 4.740 -0.001 0.000 0.228 81 N C 1.023 176.512 175.510 -0.036 0.000 0.873 81 N CA 1.337 54.290 53.050 -0.162 0.000 1.029 81 N CB -1.279 37.304 38.487 0.161 0.000 1.047 81 N HN 0.577 nan 8.380 nan 0.000 0.612 82 S N 0.632 116.257 115.700 -0.125 0.000 2.516 82 S HA 0.056 4.525 4.470 -0.001 0.000 0.285 82 S C 0.276 174.873 174.600 -0.006 0.000 1.312 82 S CA 0.228 58.380 58.200 -0.080 0.000 1.026 82 S CB 0.617 63.677 63.200 -0.234 0.000 0.801 82 S HN 0.332 nan 8.310 nan 0.000 0.504 83 L N 2.927 124.179 121.223 0.047 0.000 2.438 83 L HA 0.690 5.030 4.340 -0.001 0.000 0.270 83 L C -0.514 176.419 176.870 0.105 0.000 0.972 83 L CA -0.461 54.448 54.840 0.116 0.000 0.831 83 L CB 1.019 43.161 42.059 0.137 0.000 1.273 83 L HN 0.763 nan 8.230 nan 0.000 0.405 84 I N 0.946 121.577 120.570 0.102 0.000 3.457 84 I HA 1.032 5.202 4.170 -0.001 0.000 0.307 84 I C 0.651 176.787 176.117 0.031 0.000 1.138 84 I CA -0.506 60.864 61.300 0.116 0.000 0.974 84 I CB 1.565 39.617 38.000 0.086 0.000 1.324 84 I HN 0.742 nan 8.210 nan 0.000 0.485 85 G N 1.337 110.127 108.800 -0.016 0.000 2.568 85 G HA2 0.068 4.027 3.960 -0.001 0.000 0.222 85 G HA3 0.068 4.027 3.960 -0.001 0.000 0.222 85 G C -1.178 173.695 174.900 -0.045 0.000 1.321 85 G CA -0.075 44.963 45.100 -0.103 0.000 0.893 85 G HN 1.316 nan 8.290 nan 0.000 0.569 86 K N -1.999 118.343 120.400 -0.096 0.000 2.768 86 K HA 0.363 4.682 4.320 -0.001 0.000 0.283 86 K C -0.465 175.999 176.600 -0.225 0.000 1.078 86 K CA -0.900 55.321 56.287 -0.110 0.000 0.920 86 K CB 0.498 32.953 32.500 -0.075 0.000 1.390 86 K HN 0.581 nan 8.250 nan 0.000 0.389 87 L N 0.879 121.852 121.223 -0.417 0.000 2.558 87 L HA 0.240 4.579 4.340 -0.001 0.000 0.225 87 L C -0.499 175.587 176.870 -1.306 0.000 1.128 87 L CA 0.813 55.082 54.840 -0.952 0.000 0.868 87 L CB -0.566 40.712 42.059 -1.300 0.000 1.006 87 L HN 0.539 nan 8.230 nan 0.000 0.454 88 Y N -1.594 118.693 120.300 -0.021 0.000 2.519 88 Y HA 0.433 4.983 4.550 -0.001 0.000 0.336 88 Y C -2.377 173.504 175.900 -0.032 0.000 1.089 88 Y CA -2.622 55.465 58.100 -0.023 0.000 1.025 88 Y CB 1.083 39.523 38.460 -0.033 0.000 1.318 88 Y HN -0.244 nan 8.280 nan 0.000 0.452 89 P HA 0.051 nan 4.420 nan 0.000 0.268 89 P C 0.275 177.591 177.300 0.027 0.000 1.205 89 P CA 0.072 63.192 63.100 0.034 0.000 0.771 89 P CB 1.680 33.401 31.700 0.034 0.000 0.858 90 T N -2.084 112.467 114.554 -0.006 0.000 2.969 90 T HA 0.343 4.692 4.350 -0.001 0.000 0.250 90 T C 1.100 175.782 174.700 -0.029 0.000 1.021 90 T CA 0.512 62.602 62.100 -0.017 0.000 1.003 90 T CB -0.351 68.497 68.868 -0.033 0.000 1.040 90 T HN 0.663 nan 8.240 nan 0.000 0.492 91 G N 1.129 109.907 108.800 -0.037 0.000 2.309 91 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.183 91 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.183 91 G C -0.568 174.289 174.900 -0.072 0.000 1.063 91 G CA -0.462 44.614 45.100 -0.041 0.000 0.768 91 G HN 0.695 nan 8.290 nan 0.000 0.490 92 N N -0.735 117.908 118.700 -0.094 0.000 2.484 92 N HA 0.570 5.309 4.740 -0.001 0.000 0.269 92 N C -1.247 174.180 175.510 -0.138 0.000 1.237 92 N CA -0.841 52.120 53.050 -0.148 0.000 0.838 92 N CB 1.453 39.860 38.487 -0.133 0.000 1.593 92 N HN 0.180 nan 8.380 nan 0.000 0.485 93 N N 1.155 119.749 118.700 -0.178 0.000 2.531 93 N HA 0.444 5.184 4.740 -0.001 0.000 0.268 93 N C -1.564 173.881 175.510 -0.109 0.000 1.023 93 N CA -0.377 52.599 53.050 -0.125 0.000 0.896 93 N CB 0.786 39.201 38.487 -0.119 0.000 1.233 93 N HN 0.372 nan 8.380 nan 0.000 0.512 94 I N 2.965 123.495 120.570 -0.066 0.000 2.385 94 I HA 0.205 4.374 4.170 -0.001 0.000 0.294 94 I C -0.705 175.453 176.117 0.069 0.000 0.988 94 I CA -0.580 60.690 61.300 -0.049 0.000 1.265 94 I CB 1.156 39.107 38.000 -0.081 0.000 1.388 94 I HN 0.609 nan 8.210 nan 0.000 0.480 95 Y N 5.721 125.956 120.300 -0.108 0.000 2.594 95 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 95 Y C -0.447 175.401 175.900 -0.087 0.000 1.019 95 Y CA -0.833 57.222 58.100 -0.076 0.000 1.306 95 Y CB 1.110 39.536 38.460 -0.057 0.000 1.094 95 Y HN 0.644 nan 8.280 nan 0.000 0.534 96 A N 3.951 126.657 122.820 -0.189 0.000 2.260 96 A HA 0.654 4.974 4.320 -0.001 0.000 0.314 96 A C -0.561 176.819 177.584 -0.340 0.000 1.257 96 A CA -0.421 51.442 52.037 -0.290 0.000 0.871 96 A CB 0.762 19.648 19.000 -0.190 0.000 1.166 96 A HN 0.599 nan 8.150 nan 0.000 0.522 97 T N 2.517 116.856 114.554 -0.358 0.000 2.833 97 T HA 0.553 4.902 4.350 -0.001 0.000 0.297 97 T C 0.303 174.911 174.700 -0.152 0.000 1.015 97 T CA 0.047 61.975 62.100 -0.288 0.000 0.963 97 T CB 1.182 69.838 68.868 -0.355 0.000 0.955 97 T HN 1.057 nan 8.240 nan 0.000 0.449 98 A N 4.076 126.844 122.820 -0.087 0.000 2.511 98 A HA 0.395 4.715 4.320 -0.001 0.000 0.242 98 A C 1.172 178.764 177.584 0.013 0.000 1.069 98 A CA -0.201 51.819 52.037 -0.028 0.000 0.763 98 A CB 0.089 19.104 19.000 0.025 0.000 1.001 98 A HN 0.759 nan 8.150 nan 0.000 0.498 99 M N 0.952 120.576 119.600 0.040 0.000 2.441 99 M HA 0.164 4.643 4.480 -0.001 0.000 0.244 99 M C 0.550 176.884 176.300 0.056 0.000 1.122 99 M CA 0.597 55.938 55.300 0.067 0.000 1.041 99 M CB -1.023 31.651 32.600 0.123 0.000 1.438 99 M HN 0.870 nan 8.290 nan 0.000 0.484 100 E N -0.738 119.490 120.200 0.047 0.000 2.447 100 E HA 0.436 4.786 4.350 -0.001 0.000 0.279 100 E C -3.012 173.618 176.600 0.050 0.000 1.053 100 E CA -2.106 54.320 56.400 0.043 0.000 0.840 100 E CB 0.577 30.298 29.700 0.035 0.000 1.409 100 E HN -0.218 nan 8.360 nan 0.000 0.461 101 P HA 0.005 nan 4.420 nan 0.000 0.253 101 P C -0.998 176.331 177.300 0.050 0.000 1.159 101 P CA 1.037 64.169 63.100 0.054 0.000 0.779 101 P CB 0.061 31.782 31.700 0.036 0.000 0.745 102 T N 4.084 118.686 114.554 0.079 0.000 2.879 102 T HA 0.403 4.753 4.350 -0.001 0.000 0.290 102 T C -0.304 174.466 174.700 0.117 0.000 0.993 102 T CA -0.832 61.306 62.100 0.063 0.000 0.975 102 T CB 1.533 70.425 68.868 0.041 0.000 0.981 102 T HN 0.206 nan 8.240 nan 0.000 0.439 103 R N 2.271 122.812 120.500 0.068 0.000 2.312 103 R HA 0.626 4.966 4.340 -0.001 0.000 0.311 103 R C -0.204 176.145 176.300 0.082 0.000 1.004 103 R CA -0.380 55.776 56.100 0.094 0.000 0.902 103 R CB 0.593 30.924 30.300 0.053 0.000 1.073 103 R HN 0.811 nan 8.270 nan 0.000 0.457 104 T N 0.567 115.230 114.554 0.181 0.000 2.876 104 T HA 0.378 4.727 4.350 -0.001 0.000 0.289 104 T C -0.724 174.132 174.700 0.260 0.000 1.014 104 T CA -0.820 61.387 62.100 0.178 0.000 0.986 104 T CB 1.439 70.434 68.868 0.213 0.000 1.021 104 T HN 0.624 nan 8.240 nan 0.000 0.458 105 C N 4.164 123.597 119.300 0.222 0.000 2.329 105 C HA 0.782 5.241 4.460 -0.001 0.000 0.329 105 C C -1.261 173.721 174.990 -0.013 0.000 1.275 105 C CA -0.719 58.369 59.018 0.117 0.000 1.726 105 C CB -0.593 27.196 27.740 0.082 0.000 2.291 105 C HN 0.896 nan 8.230 nan 0.000 0.514 106 W N 6.420 127.472 121.300 -0.415 0.000 2.296 106 W HA 0.504 5.164 4.660 -0.001 0.000 0.316 106 W C -0.774 175.508 176.519 -0.395 0.000 1.022 106 W CA -0.772 56.414 57.345 -0.265 0.000 1.324 106 W CB 0.349 29.751 29.460 -0.095 0.000 1.227 106 W HN 0.538 nan 8.180 nan 0.000 0.409 107 F N 2.702 122.757 119.950 0.176 0.000 2.410 107 F HA 0.416 4.943 4.527 -0.001 0.000 0.349 107 F C 0.933 176.758 175.800 0.041 0.000 1.117 107 F CA -0.884 57.162 58.000 0.076 0.000 1.104 107 F CB 0.914 39.914 39.000 0.002 0.000 1.122 107 F HN 0.086 nan 8.300 nan 0.000 0.483 108 S N 2.004 117.815 115.700 0.184 0.000 2.541 108 S HA 0.238 4.707 4.470 -0.001 0.000 0.283 108 S C 0.895 175.538 174.600 0.071 0.000 1.196 108 S CA -0.880 57.378 58.200 0.097 0.000 1.062 108 S CB 1.861 65.113 63.200 0.086 0.000 1.009 108 S HN 0.732 nan 8.310 nan 0.000 0.502 109 E N 1.603 121.818 120.200 0.024 0.000 2.786 109 E HA -0.395 3.954 4.350 -0.001 0.000 0.237 109 E C 1.742 178.383 176.600 0.069 0.000 0.950 109 E CA 2.511 58.944 56.400 0.055 0.000 1.380 109 E CB -0.454 29.273 29.700 0.045 0.000 1.351 109 E HN 0.770 nan 8.360 nan 0.000 0.484 110 K N 0.682 121.119 120.400 0.061 0.000 2.089 110 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 110 K C 2.164 178.792 176.600 0.046 0.000 1.048 110 K CA 2.536 58.856 56.287 0.055 0.000 0.926 110 K CB -0.867 31.662 32.500 0.049 0.000 0.714 110 K HN 0.185 nan 8.250 nan 0.000 0.448 111 S N -0.421 115.315 115.700 0.059 0.000 2.383 111 S HA -0.079 4.390 4.470 -0.001 0.000 0.227 111 S C 2.039 176.639 174.600 0.001 0.000 1.026 111 S CA 1.115 59.357 58.200 0.070 0.000 0.981 111 S CB -0.322 62.970 63.200 0.154 0.000 0.818 111 S HN 0.395 nan 8.310 nan 0.000 0.472 112 L N 0.783 121.983 121.223 -0.039 0.000 2.093 112 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 112 L C 3.065 179.761 176.870 -0.289 0.000 1.085 112 L CA 1.152 55.836 54.840 -0.262 0.000 0.755 112 L CB -0.454 41.521 42.059 -0.140 0.000 0.904 112 L HN 0.332 nan 8.230 nan 0.000 0.435 113 R N -0.310 120.183 120.500 -0.011 0.000 2.134 113 R HA -0.211 4.128 4.340 -0.001 0.000 0.248 113 R C 2.167 178.460 176.300 -0.013 0.000 1.143 113 R CA 2.271 58.412 56.100 0.069 0.000 0.957 113 R CB -0.969 29.376 30.300 0.075 0.000 0.867 113 R HN 0.480 nan 8.270 nan 0.000 0.441 114 T N -0.387 114.134 114.554 -0.055 0.000 2.951 114 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 114 T C 2.058 176.692 174.700 -0.109 0.000 1.073 114 T CA 1.018 63.092 62.100 -0.044 0.000 1.134 114 T CB -0.353 68.513 68.868 -0.002 0.000 0.884 114 T HN -0.019 nan 8.240 nan 0.000 0.479 115 V N 1.379 121.117 119.914 -0.293 0.000 2.214 115 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 115 V C 2.272 178.150 176.094 -0.361 0.000 1.047 115 V CA 1.661 63.679 62.300 -0.469 0.000 0.998 115 V CB -1.137 30.153 31.823 -0.889 0.000 0.633 115 V HN 0.326 nan 8.190 nan 0.000 0.446 116 F N 0.764 120.585 119.950 -0.215 0.000 2.287 116 F HA -0.161 4.365 4.527 -0.000 0.000 0.301 116 F C 2.483 178.205 175.800 -0.129 0.000 1.069 116 F CA 1.356 59.233 58.000 -0.203 0.000 1.372 116 F CB -0.900 37.982 39.000 -0.197 0.000 1.056 116 F HN 0.103 nan 8.300 nan 0.000 0.523 117 R N -1.138 119.405 120.500 0.071 0.000 2.140 117 R HA 0.007 4.347 4.340 -0.001 0.000 0.213 117 R C 2.125 178.450 176.300 0.041 0.000 1.059 117 R CA 1.204 57.334 56.100 0.050 0.000 1.000 117 R CB -0.637 29.688 30.300 0.042 0.000 0.910 117 R HN 0.122 nan 8.270 nan 0.000 0.455 118 T N 0.215 114.790 114.554 0.034 0.000 2.708 118 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 118 T C 0.341 175.089 174.700 0.080 0.000 1.037 118 T CA 1.346 63.491 62.100 0.076 0.000 1.146 118 T CB -0.037 68.918 68.868 0.146 0.000 0.865 118 T HN 0.082 nan 8.240 nan 0.000 0.435 119 D N -0.232 120.179 120.400 0.017 0.000 2.479 119 D HA 0.224 4.864 4.640 -0.001 0.000 0.246 119 D C 0.441 176.743 176.300 0.004 0.000 1.336 119 D CA -0.301 53.702 54.000 0.005 0.000 0.967 119 D CB 1.520 42.304 40.800 -0.027 0.000 1.275 119 D HN 0.112 nan 8.370 nan 0.000 0.577 120 E N 1.987 122.198 120.200 0.019 0.000 2.051 120 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 120 E C 0.545 177.109 176.600 -0.061 0.000 0.991 120 E CA 1.250 57.639 56.400 -0.018 0.000 0.799 120 E CB 0.286 29.993 29.700 0.012 0.000 0.748 120 E HN 0.342 nan 8.360 nan 0.000 0.449 121 D N -0.293 120.119 120.400 0.021 0.000 2.403 121 D HA -0.140 4.500 4.640 -0.001 0.000 0.227 121 D C 1.442 177.749 176.300 0.013 0.000 0.995 121 D CA 0.486 54.535 54.000 0.083 0.000 0.928 121 D CB 0.036 40.884 40.800 0.081 0.000 0.887 121 D HN 0.263 nan 8.370 nan 0.000 0.529 122 M N -0.300 119.271 119.600 -0.047 0.000 2.098 122 M HA -0.049 4.430 4.480 -0.001 0.000 0.262 122 M C 2.171 178.386 176.300 -0.140 0.000 1.072 122 M CA 0.676 55.967 55.300 -0.014 0.000 1.133 122 M CB -0.759 31.843 32.600 0.005 0.000 1.344 122 M HN 0.053 nan 8.290 nan 0.000 0.414 123 I N 0.202 120.353 120.570 -0.697 0.000 2.132 123 I HA -0.408 3.761 4.170 -0.001 0.000 0.238 123 I C 2.162 177.512 176.117 -1.278 0.000 1.012 123 I CA 2.055 62.451 61.300 -1.508 0.000 1.288 123 I CB -0.840 35.988 38.000 -1.953 0.000 0.997 123 I HN 0.142 nan 8.210 nan 0.000 0.402 124 F N -0.017 119.486 119.950 -0.745 0.000 2.365 124 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 124 F C 2.491 178.225 175.800 -0.110 0.000 1.090 124 F CA 0.715 58.414 58.000 -0.502 0.000 1.408 124 F CB -0.495 38.319 39.000 -0.312 0.000 1.060 124 F HN 0.089 nan 8.300 nan 0.000 0.534 125 E N 0.430 120.664 120.200 0.057 0.000 2.274 125 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 125 E C 2.201 178.873 176.600 0.120 0.000 0.996 125 E CA 0.794 57.249 56.400 0.090 0.000 0.840 125 E CB -0.067 29.660 29.700 0.045 0.000 0.772 125 E HN 0.504 nan 8.360 nan 0.000 0.491 126 I N -0.156 120.504 120.570 0.149 0.000 2.703 126 I HA -0.149 4.021 4.170 -0.001 0.000 0.259 126 I C 1.778 178.175 176.117 0.468 0.000 1.151 126 I CA 0.195 61.654 61.300 0.265 0.000 1.470 126 I CB 0.031 38.206 38.000 0.291 0.000 1.112 126 I HN -0.036 nan 8.210 nan 0.000 0.437 127 F N 1.386 121.409 119.950 0.123 0.000 2.075 127 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 127 F C 2.526 178.418 175.800 0.153 0.000 1.113 127 F CA 1.283 59.369 58.000 0.144 0.000 1.218 127 F CB -0.943 38.138 39.000 0.136 0.000 0.984 127 F HN -0.086 nan 8.300 nan 0.000 0.472 128 K N 0.618 121.240 120.400 0.371 0.000 2.015 128 K HA -0.297 4.022 4.320 -0.001 0.000 0.216 128 K C 2.094 178.782 176.600 0.146 0.000 1.052 128 K CA 1.807 58.223 56.287 0.215 0.000 0.937 128 K CB -0.824 31.775 32.500 0.166 0.000 0.719 128 K HN 0.252 nan 8.250 nan 0.000 0.446 129 N N -0.334 118.436 118.700 0.116 0.000 2.133 129 N HA -0.237 4.503 4.740 -0.001 0.000 0.193 129 N C 1.783 177.177 175.510 -0.193 0.000 1.012 129 N CA 1.746 54.786 53.050 -0.017 0.000 0.871 129 N CB -0.122 38.337 38.487 -0.046 0.000 1.011 129 N HN 0.334 nan 8.380 nan 0.000 0.435 130 Y N 0.327 120.646 120.300 0.032 0.000 2.301 130 Y HA 0.126 4.675 4.550 -0.001 0.000 0.295 130 Y C 2.377 178.253 175.900 -0.040 0.000 1.119 130 Y CA 0.190 58.269 58.100 -0.034 0.000 1.162 130 Y CB -0.065 38.376 38.460 -0.032 0.000 1.046 130 Y HN -0.043 nan 8.280 nan 0.000 0.538 131 L N -0.648 120.667 121.223 0.154 0.000 2.127 131 L HA -0.260 4.079 4.340 -0.001 0.000 0.211 131 L C 2.238 179.158 176.870 0.083 0.000 1.089 131 L CA 1.626 56.526 54.840 0.100 0.000 0.757 131 L CB -0.658 41.462 42.059 0.102 0.000 0.899 131 L HN 0.233 nan 8.230 nan 0.000 0.434 132 T N -0.696 113.899 114.554 0.068 0.000 2.614 132 T HA -0.241 4.109 4.350 -0.001 0.000 0.263 132 T C 1.897 176.620 174.700 0.039 0.000 1.055 132 T CA 1.473 63.631 62.100 0.096 0.000 1.162 132 T CB -0.132 68.813 68.868 0.129 0.000 0.863 132 T HN 0.190 nan 8.240 nan 0.000 0.414 133 K N 0.377 120.619 120.400 -0.265 0.000 2.052 133 K HA -0.139 4.180 4.320 -0.001 0.000 0.215 133 K C 2.275 178.906 176.600 0.052 0.000 1.053 133 K CA 1.365 57.343 56.287 -0.515 0.000 0.934 133 K CB -0.861 31.268 32.500 -0.619 0.000 0.717 133 K HN 0.054 nan 8.250 nan 0.000 0.450 134 V N 0.872 120.850 119.914 0.107 0.000 2.219 134 V HA -0.348 3.771 4.120 -0.001 0.000 0.248 134 V C 2.256 178.431 176.094 0.135 0.000 1.053 134 V CA 2.252 64.638 62.300 0.142 0.000 1.009 134 V CB -0.765 31.114 31.823 0.094 0.000 0.636 134 V HN 0.520 nan 8.190 nan 0.000 0.445 135 A N -1.485 121.401 122.820 0.110 0.000 1.948 135 A HA -0.314 4.005 4.320 -0.001 0.000 0.220 135 A C 2.117 179.759 177.584 0.097 0.000 1.177 135 A CA 2.476 54.569 52.037 0.094 0.000 0.636 135 A CB -0.813 18.248 19.000 0.101 0.000 0.815 135 A HN 0.742 nan 8.150 nan 0.000 0.449 136 Y N -0.632 119.710 120.300 0.070 0.000 2.109 136 Y HA -0.206 4.343 4.550 -0.001 0.000 0.285 136 Y C 1.874 177.770 175.900 -0.008 0.000 1.131 136 Y CA 1.845 59.971 58.100 0.043 0.000 1.121 136 Y CB -0.595 37.963 38.460 0.164 0.000 0.987 136 Y HN 0.360 nan 8.280 nan 0.000 0.495 137 Y N -0.033 120.195 120.300 -0.119 0.000 2.632 137 Y HA 0.191 4.740 4.550 -0.001 0.000 0.301 137 Y C 2.096 177.921 175.900 -0.125 0.000 1.172 137 Y CA 0.385 58.382 58.100 -0.171 0.000 1.328 137 Y CB -0.706 37.795 38.460 0.069 0.000 1.016 137 Y HN 0.280 nan 8.280 nan 0.000 0.529 138 A N -0.352 122.474 122.820 0.010 0.000 2.169 138 A HA 0.121 4.440 4.320 -0.001 0.000 0.210 138 A C 1.253 178.803 177.584 -0.056 0.000 1.168 138 A CA -0.217 51.822 52.037 0.003 0.000 0.813 138 A CB 0.058 19.073 19.000 0.025 0.000 0.861 138 A HN 0.145 nan 8.150 nan 0.000 0.481 139 R N -0.954 119.459 120.500 -0.145 0.000 2.390 139 R HA 0.461 4.800 4.340 -0.001 0.000 0.291 139 R C 0.896 177.086 176.300 -0.182 0.000 1.070 139 R CA 1.014 57.020 56.100 -0.156 0.000 1.014 139 R CB 0.768 30.967 30.300 -0.168 0.000 1.007 139 R HN 0.575 nan 8.270 nan 0.000 0.466 140 Q N 0.296 120.037 119.800 -0.097 0.000 7.932 140 Q HA -0.137 4.202 4.340 -0.001 0.000 0.368 140 Q C 0.853 176.830 176.000 -0.038 0.000 0.961 140 Q CA 1.232 56.991 55.803 -0.073 0.000 0.539 140 Q CB -2.212 26.463 28.738 -0.105 0.000 0.158 140 Q HN 1.329 nan 8.270 nan 0.000 0.898 141 V N -3.014 116.882 119.914 -0.029 0.000 0.508 141 V HA 0.528 4.647 4.120 -0.001 0.000 0.470 141 V C 1.191 177.278 176.094 -0.012 0.000 2.886 141 V CA 2.160 64.443 62.300 -0.029 0.000 3.890 141 V CB -2.214 29.562 31.823 -0.079 0.000 1.127 141 V HN 2.849 nan 8.190 nan 0.000 1.189 142 A N -0.563 122.249 122.820 -0.013 0.000 5.471 142 A HA 0.422 4.741 4.320 -0.001 0.000 0.292 142 A C 1.703 179.280 177.584 -0.012 0.000 2.024 142 A CA 3.890 55.917 52.037 -0.017 0.000 0.716 142 A CB -2.227 16.757 19.000 -0.026 0.000 1.221 142 A HN 3.461 nan 8.150 nan 0.000 0.364 150 T N 0.075 114.640 114.554 0.019 0.000 2.594 150 T HA -0.250 4.100 4.350 -0.001 0.000 0.266 150 T C 1.733 176.462 174.700 0.047 0.000 1.070 150 T CA 2.122 64.241 62.100 0.032 0.000 1.166 150 T CB -0.398 68.482 68.868 0.019 0.000 0.862 150 T HN 0.157 nan 8.240 nan 0.000 0.436 151 I N 1.421 122.010 120.570 0.032 0.000 2.399 151 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 151 I C 2.477 178.624 176.117 0.050 0.000 1.146 151 I CA 1.275 62.595 61.300 0.034 0.000 1.412 151 I CB -0.994 37.009 38.000 0.005 0.000 1.076 151 I HN 0.400 nan 8.210 nan 0.000 0.432 152 R N 0.170 120.697 120.500 0.045 0.000 2.103 152 R HA -0.225 4.115 4.340 -0.001 0.000 0.234 152 R C 2.314 178.660 176.300 0.078 0.000 1.132 152 R CA 2.348 58.476 56.100 0.048 0.000 0.925 152 R CB -0.768 29.555 30.300 0.038 0.000 0.842 152 R HN 0.445 nan 8.270 nan 0.000 0.430 153 I N 0.753 121.388 120.570 0.109 0.000 2.113 153 I HA -0.357 3.812 4.170 -0.001 0.000 0.242 153 I C 2.267 178.567 176.117 0.304 0.000 1.057 153 I CA 1.536 62.954 61.300 0.197 0.000 1.314 153 I CB -0.145 37.993 38.000 0.231 0.000 1.022 153 I HN 0.143 nan 8.210 nan 0.000 0.408 154 L N -0.378 120.987 121.223 0.237 0.000 2.217 154 L HA -0.148 4.192 4.340 -0.001 0.000 0.211 154 L C 2.482 179.490 176.870 0.230 0.000 1.107 154 L CA 1.018 56.009 54.840 0.253 0.000 0.783 154 L CB -0.435 41.701 42.059 0.129 0.000 0.919 154 L HN 0.095 nan 8.230 nan 0.000 0.442 155 R N -0.639 119.950 120.500 0.148 0.000 2.064 155 R HA -0.111 4.229 4.340 -0.001 0.000 0.228 155 R C 2.091 178.476 176.300 0.141 0.000 1.144 155 R CA 1.156 57.335 56.100 0.131 0.000 0.932 155 R CB -1.360 28.982 30.300 0.069 0.000 0.833 155 R HN 0.162 nan 8.270 nan 0.000 0.429 156 L N 0.263 121.524 121.223 0.063 0.000 2.123 156 L HA -0.196 4.144 4.340 -0.001 0.000 0.217 156 L C 1.945 178.756 176.870 -0.097 0.000 1.081 156 L CA 1.759 56.566 54.840 -0.055 0.000 0.772 156 L CB -0.613 41.359 42.059 -0.145 0.000 0.890 156 L HN 0.155 nan 8.230 nan 0.000 0.437 157 F N -3.448 116.539 119.950 0.061 0.000 2.619 157 F HA -0.086 4.440 4.527 -0.001 0.000 0.293 157 F C 2.096 177.933 175.800 0.061 0.000 1.119 157 F CA 0.475 58.505 58.000 0.050 0.000 1.445 157 F CB -0.105 38.928 39.000 0.054 0.000 1.119 157 F HN 0.123 nan 8.300 nan 0.000 0.573 158 Y N 1.285 121.674 120.300 0.149 0.000 2.153 158 Y HA -0.173 4.377 4.550 -0.001 0.000 0.289 158 Y C 2.343 178.248 175.900 0.009 0.000 1.127 158 Y CA 1.520 59.649 58.100 0.049 0.000 1.131 158 Y CB -0.388 38.089 38.460 0.027 0.000 0.995 158 Y HN -0.155 nan 8.280 nan 0.000 0.505 159 E N 0.551 120.785 120.200 0.056 0.000 2.068 159 E HA -0.266 4.084 4.350 -0.001 0.000 0.207 159 E C 2.176 178.708 176.600 -0.112 0.000 1.032 159 E CA 1.700 58.075 56.400 -0.043 0.000 0.839 159 E CB -1.021 28.692 29.700 0.021 0.000 0.758 159 E HN 0.419 nan 8.360 nan 0.000 0.457 160 L N 0.543 121.718 121.223 -0.080 0.000 1.990 160 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 160 L C 2.802 179.625 176.870 -0.078 0.000 1.072 160 L CA 1.664 56.460 54.840 -0.073 0.000 0.755 160 L CB -1.079 40.935 42.059 -0.075 0.000 0.889 160 L HN 0.306 nan 8.230 nan 0.000 0.432 161 C N -0.836 118.405 119.300 -0.098 0.000 2.432 161 C HA -0.083 4.376 4.460 -0.001 0.000 0.282 161 C C 3.116 177.957 174.990 -0.249 0.000 1.388 161 C CA 0.960 59.896 59.018 -0.137 0.000 1.777 161 C CB -1.147 26.480 27.740 -0.188 0.000 1.882 161 C HN 0.740 nan 8.230 nan 0.000 0.520 162 S N -0.234 115.247 115.700 -0.364 0.000 2.522 162 S HA 0.001 4.471 4.470 -0.001 0.000 0.227 162 S C 1.381 175.879 174.600 -0.169 0.000 0.986 162 S CA 1.257 59.217 58.200 -0.401 0.000 0.929 162 S CB -0.250 62.518 63.200 -0.720 0.000 0.769 162 S HN 0.723 nan 8.310 nan 0.000 0.529 163 S N -0.163 115.474 115.700 -0.105 0.000 2.593 163 S HA 0.323 4.792 4.470 -0.001 0.000 0.235 163 S C 0.710 175.304 174.600 -0.011 0.000 1.059 163 S CA -0.469 57.705 58.200 -0.045 0.000 0.953 163 S CB 0.116 63.289 63.200 -0.045 0.000 0.897 163 S HN 0.391 nan 8.310 nan 0.000 0.507 164 Q N 1.131 120.930 119.800 -0.002 0.000 2.089 164 Q HA 0.426 4.765 4.340 -0.001 0.000 0.248 164 Q C 0.010 176.040 176.000 0.050 0.000 0.828 164 Q CA -0.038 55.774 55.803 0.015 0.000 1.102 164 Q CB 1.388 30.126 28.738 0.000 0.000 1.221 164 Q HN 0.466 nan 8.270 nan 0.000 0.455 165 G N 0.622 109.490 108.800 0.112 0.000 2.437 165 G HA2 0.494 4.453 3.960 -0.001 0.000 0.315 165 G HA3 0.494 4.453 3.960 -0.001 0.000 0.315 165 G C -0.781 174.231 174.900 0.187 0.000 1.210 165 G CA -0.586 44.673 45.100 0.266 0.000 0.943 165 G HN -0.025 nan 8.290 nan 0.000 0.471 166 K N 2.472 122.863 120.400 -0.015 0.000 2.262 166 K HA 0.212 4.532 4.320 -0.001 0.000 0.282 166 K C 0.597 176.910 176.600 -0.478 0.000 1.066 166 K CA -0.771 55.408 56.287 -0.180 0.000 0.901 166 K CB 1.436 33.872 32.500 -0.107 0.000 1.089 166 K HN 0.488 nan 8.250 nan 0.000 0.476 167 R N 3.478 123.501 120.500 -0.794 0.000 2.488 167 R HA -0.030 4.310 4.340 -0.001 0.000 0.317 167 R C -1.153 174.896 176.300 -0.418 0.000 0.941 167 R CA 0.379 55.923 56.100 -0.927 0.000 1.076 167 R CB -0.001 29.909 30.300 -0.650 0.000 0.917 167 R HN 0.330 nan 8.270 nan 0.000 0.407 168 V N 5.996 125.712 119.914 -0.331 0.000 2.349 168 V HA 0.360 4.479 4.120 -0.001 0.000 0.284 168 V C 1.187 177.214 176.094 -0.113 0.000 1.014 168 V CA 0.105 62.304 62.300 -0.170 0.000 0.826 168 V CB 0.732 32.481 31.823 -0.124 0.000 1.009 168 V HN 1.129 nan 8.190 nan 0.000 0.431 169 G N 4.902 113.653 108.800 -0.083 0.000 2.602 169 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.310 169 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.310 169 G C 0.604 175.487 174.900 -0.029 0.000 1.183 169 G CA 1.016 46.091 45.100 -0.041 0.000 0.979 169 G HN 0.708 nan 8.290 nan 0.000 0.545 170 D N 1.057 121.460 120.400 0.005 0.000 2.350 170 D HA 0.318 4.958 4.640 -0.001 0.000 0.213 170 D C 1.663 178.000 176.300 0.061 0.000 1.031 170 D CA 1.666 55.691 54.000 0.042 0.000 0.861 170 D CB 0.107 40.947 40.800 0.066 0.000 0.926 170 D HN 0.761 nan 8.370 nan 0.000 0.520 171 T N -3.513 111.046 114.554 0.007 0.000 2.841 171 T HA 0.562 4.912 4.350 -0.001 0.000 0.276 171 T C -0.774 173.914 174.700 -0.020 0.000 1.003 171 T CA -0.736 61.361 62.100 -0.005 0.000 0.995 171 T CB 1.514 70.306 68.868 -0.126 0.000 1.260 171 T HN -0.124 nan 8.240 nan 0.000 0.581 172 Y N -0.710 119.501 120.300 -0.149 0.000 2.504 172 Y HA 0.573 5.122 4.550 -0.001 0.000 0.344 172 Y C -0.304 175.514 175.900 -0.136 0.000 1.023 172 Y CA -0.800 57.234 58.100 -0.110 0.000 1.020 172 Y CB 2.535 40.943 38.460 -0.088 0.000 1.282 172 Y HN 0.783 nan 8.280 nan 0.000 0.454 173 E N 3.431 123.654 120.200 0.038 0.000 2.272 173 E HA 0.578 4.928 4.350 -0.001 0.000 0.269 173 E C -1.430 175.195 176.600 0.041 0.000 0.877 173 E CA -0.733 55.673 56.400 0.009 0.000 0.755 173 E CB 2.512 32.196 29.700 -0.027 0.000 1.192 173 E HN 0.438 nan 8.360 nan 0.000 0.422 174 I N 2.265 122.861 120.570 0.044 0.000 2.359 174 I HA 0.177 4.347 4.170 -0.001 0.000 0.284 174 I C -0.164 175.972 176.117 0.032 0.000 1.018 174 I CA -0.491 60.837 61.300 0.047 0.000 1.173 174 I CB 1.377 39.414 38.000 0.063 0.000 1.326 174 I HN 0.366 nan 8.210 nan 0.000 0.462 175 T N 8.266 122.832 114.554 0.020 0.000 3.474 175 T HA 0.464 4.813 4.350 -0.001 0.000 0.270 175 T C -0.065 174.642 174.700 0.012 0.000 1.079 175 T CA -0.109 61.999 62.100 0.013 0.000 1.110 175 T CB -0.705 68.166 68.868 0.006 0.000 1.087 175 T HN 0.593 nan 8.240 nan 0.000 0.784 176 M N 0.578 120.188 119.600 0.017 0.000 2.562 176 M HA 0.518 4.997 4.480 -0.001 0.000 0.281 176 M C -3.202 173.107 176.300 0.016 0.000 1.195 176 M CA -2.381 52.926 55.300 0.011 0.000 0.888 176 M CB 1.918 34.518 32.600 0.000 0.000 1.731 176 M HN -0.181 nan 8.290 nan 0.000 0.493 177 P HA 0.349 nan 4.420 nan 0.000 0.276 177 P C -1.596 175.709 177.300 0.007 0.000 1.253 177 P CA -0.037 63.071 63.100 0.013 0.000 0.766 177 P CB 0.987 32.691 31.700 0.007 0.000 0.845 178 L N 3.489 124.723 121.223 0.018 0.000 2.439 178 L HA 0.320 4.660 4.340 -0.001 0.000 0.270 178 L C 0.370 177.260 176.870 0.033 0.000 0.972 178 L CA -0.493 54.352 54.840 0.008 0.000 0.836 178 L CB 1.749 43.791 42.059 -0.028 0.000 1.255 178 L HN 0.456 nan 8.230 nan 0.000 0.404 179 S N 3.205 118.918 115.700 0.022 0.000 2.596 179 S HA 0.163 4.633 4.470 -0.001 0.000 0.260 179 S C 0.823 175.451 174.600 0.046 0.000 1.336 179 S CA 0.091 58.309 58.200 0.031 0.000 0.993 179 S CB 0.658 63.867 63.200 0.016 0.000 0.923 179 S HN 0.754 nan 8.310 nan 0.000 0.567 180 Q N 0.458 120.292 119.800 0.056 0.000 2.079 180 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 180 Q C 2.236 178.266 176.000 0.050 0.000 0.974 180 Q CA 1.213 57.059 55.803 0.072 0.000 0.840 180 Q CB -0.244 28.539 28.738 0.076 0.000 0.898 180 Q HN 0.722 nan 8.270 nan 0.000 0.430 181 K N 0.400 120.816 120.400 0.026 0.000 2.015 181 K HA -0.204 4.115 4.320 -0.001 0.000 0.216 181 K C 2.179 178.789 176.600 0.017 0.000 1.052 181 K CA 1.943 58.238 56.287 0.014 0.000 0.937 181 K CB -0.110 32.386 32.500 -0.006 0.000 0.719 181 K HN 0.150 nan 8.250 nan 0.000 0.446 182 S N 1.303 117.008 115.700 0.007 0.000 2.374 182 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 182 S C 2.040 176.636 174.600 -0.007 0.000 1.037 182 S CA 1.629 59.827 58.200 -0.004 0.000 1.024 182 S CB -0.493 62.698 63.200 -0.016 0.000 0.861 182 S HN 0.289 nan 8.310 nan 0.000 0.456 183 I N 2.087 122.656 120.570 -0.002 0.000 2.454 183 I HA -0.110 4.059 4.170 -0.001 0.000 0.254 183 I C 2.623 178.760 176.117 0.033 0.000 1.156 183 I CA 0.987 62.285 61.300 -0.002 0.000 1.433 183 I CB -0.875 37.144 38.000 0.031 0.000 1.082 183 I HN 0.391 nan 8.210 nan 0.000 0.432 184 G N 0.412 109.242 108.800 0.050 0.000 2.496 184 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.214 184 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.214 184 G C 1.403 176.324 174.900 0.035 0.000 1.234 184 G CA 0.277 45.413 45.100 0.060 0.000 0.807 184 G HN 0.295 nan 8.290 nan 0.000 0.543 185 E N 0.167 120.381 120.200 0.023 0.000 2.236 185 E HA -0.206 4.144 4.350 -0.001 0.000 0.205 185 E C 2.357 178.962 176.600 0.007 0.000 1.028 185 E CA 1.190 57.597 56.400 0.012 0.000 0.827 185 E CB -0.115 29.587 29.700 0.004 0.000 0.735 185 E HN 0.538 nan 8.360 nan 0.000 0.470 186 I N 0.096 120.667 120.570 0.003 0.000 3.039 186 I HA -0.140 4.029 4.170 -0.001 0.000 0.270 186 I C 2.553 178.672 176.117 0.003 0.000 1.150 186 I CA 0.988 62.285 61.300 -0.005 0.000 1.448 186 I CB -0.085 37.900 38.000 -0.026 0.000 1.197 186 I HN 0.043 nan 8.210 nan 0.000 0.450 187 T N -0.926 113.635 114.554 0.012 0.000 2.803 187 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 187 T C 1.782 176.497 174.700 0.026 0.000 1.052 187 T CA 0.971 63.085 62.100 0.023 0.000 1.136 187 T CB -0.828 68.066 68.868 0.044 0.000 0.864 187 T HN 0.538 nan 8.240 nan 0.000 0.467 188 G N 0.442 109.258 108.800 0.025 0.000 2.153 188 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.252 188 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.252 188 G C 0.042 174.963 174.900 0.034 0.000 0.994 188 G CA 0.080 45.196 45.100 0.026 0.000 0.698 188 G HN 0.822 nan 8.290 nan 0.000 0.521 189 V N 0.806 120.748 119.914 0.046 0.000 2.347 189 V HA 0.381 4.500 4.120 -0.001 0.000 0.280 189 V C 0.854 177.004 176.094 0.094 0.000 1.021 189 V CA -0.653 61.684 62.300 0.062 0.000 0.847 189 V CB 1.161 33.021 31.823 0.062 0.000 0.990 189 V HN 0.557 nan 8.190 nan 0.000 0.444 190 H N 5.133 124.168 119.070 -0.059 0.000 3.212 190 H HA -0.155 4.401 4.556 -0.001 0.000 0.292 190 H C 1.821 177.076 175.328 -0.122 0.000 0.922 190 H CA 0.825 56.790 56.048 -0.138 0.000 1.389 190 H CB 0.530 30.187 29.762 -0.175 0.000 1.321 190 H HN 0.902 nan 8.280 nan 0.000 0.563 191 H N 2.760 121.882 119.070 0.087 0.000 2.353 191 H HA -0.144 4.412 4.556 -0.001 0.000 0.298 191 H C 1.705 177.125 175.328 0.154 0.000 1.103 191 H CA 1.536 57.635 56.048 0.084 0.000 1.293 191 H CB -0.376 29.381 29.762 -0.008 0.000 1.372 191 H HN 0.458 nan 8.280 nan 0.000 0.501 192 V N 1.842 121.898 119.914 0.238 0.000 2.970 192 V HA -0.164 3.955 4.120 -0.001 0.000 0.260 192 V C 2.350 178.515 176.094 0.118 0.000 1.100 192 V CA 1.729 64.173 62.300 0.241 0.000 1.122 192 V CB -0.445 31.516 31.823 0.230 0.000 0.721 192 V HN 0.554 nan 8.190 nan 0.000 0.483 193 T N 0.065 114.667 114.554 0.080 0.000 2.674 193 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 193 T C 1.955 176.698 174.700 0.071 0.000 1.039 193 T CA 1.803 63.919 62.100 0.027 0.000 1.150 193 T CB -0.235 68.629 68.868 -0.007 0.000 0.864 193 T HN 0.316 nan 8.240 nan 0.000 0.427 194 V N 1.349 121.330 119.914 0.112 0.000 2.219 194 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 194 V C 2.712 178.869 176.094 0.105 0.000 1.053 194 V CA 2.240 64.613 62.300 0.121 0.000 1.009 194 V CB -1.100 30.809 31.823 0.142 0.000 0.636 194 V HN 0.509 nan 8.190 nan 0.000 0.445 195 S N -0.673 115.096 115.700 0.115 0.000 2.383 195 S HA -0.277 4.192 4.470 -0.001 0.000 0.229 195 S C 2.086 176.723 174.600 0.062 0.000 1.030 195 S CA 2.131 60.386 58.200 0.091 0.000 1.002 195 S CB -0.320 62.943 63.200 0.105 0.000 0.829 195 S HN 0.589 nan 8.310 nan 0.000 0.467 196 R N 0.640 121.173 120.500 0.056 0.000 2.109 196 R HA -0.060 4.280 4.340 -0.001 0.000 0.227 196 R C 2.080 178.394 176.300 0.023 0.000 1.132 196 R CA 2.355 58.474 56.100 0.032 0.000 0.907 196 R CB -1.183 29.129 30.300 0.020 0.000 0.825 196 R HN 0.261 nan 8.270 nan 0.000 0.432 197 V N 1.255 121.185 119.914 0.028 0.000 2.324 197 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 197 V C 2.436 178.529 176.094 -0.002 0.000 1.060 197 V CA 1.912 64.222 62.300 0.018 0.000 1.042 197 V CB -0.679 31.166 31.823 0.038 0.000 0.650 197 V HN 0.412 nan 8.190 nan 0.000 0.450 198 L N 0.066 121.298 121.223 0.015 0.000 2.005 198 L HA -0.119 4.220 4.340 -0.001 0.000 0.207 198 L C 2.665 179.517 176.870 -0.030 0.000 1.072 198 L CA 2.547 57.379 54.840 -0.015 0.000 0.744 198 L CB -1.399 40.692 42.059 0.054 0.000 0.895 198 L HN 0.375 nan 8.230 nan 0.000 0.433 199 A N -0.721 122.099 122.820 -0.001 0.000 1.948 199 A HA -0.308 4.012 4.320 -0.001 0.000 0.220 199 A C 2.450 180.023 177.584 -0.019 0.000 1.177 199 A CA 2.135 54.170 52.037 -0.004 0.000 0.636 199 A CB -1.428 17.577 19.000 0.009 0.000 0.815 199 A HN 0.737 nan 8.150 nan 0.000 0.449 200 C N -0.991 118.297 119.300 -0.020 0.000 2.563 200 C HA 0.596 5.056 4.460 -0.001 0.000 0.268 200 C C 2.394 177.361 174.990 -0.038 0.000 1.365 200 C CA 0.755 59.759 59.018 -0.025 0.000 1.754 200 C CB -1.054 26.677 27.740 -0.015 0.000 1.932 200 C HN 0.495 nan 8.230 nan 0.000 0.536 201 L N 0.139 121.327 121.223 -0.058 0.000 2.191 201 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 201 L C 2.728 179.564 176.870 -0.056 0.000 1.103 201 L CA 1.574 56.368 54.840 -0.076 0.000 0.769 201 L CB -0.322 41.640 42.059 -0.161 0.000 0.908 201 L HN 0.388 nan 8.230 nan 0.000 0.438 202 K N 0.401 120.771 120.400 -0.050 0.000 2.026 202 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 202 K C 2.368 178.927 176.600 -0.069 0.000 1.048 202 K CA 1.341 57.600 56.287 -0.047 0.000 0.929 202 K CB -0.122 32.360 32.500 -0.029 0.000 0.713 202 K HN 0.074 nan 8.250 nan 0.000 0.439 203 R N 0.339 120.806 120.500 -0.055 0.000 2.093 203 R HA -0.054 4.285 4.340 -0.001 0.000 0.224 203 R C 0.888 177.148 176.300 -0.066 0.000 1.101 203 R CA 1.440 57.505 56.100 -0.058 0.000 0.979 203 R CB -0.040 30.236 30.300 -0.040 0.000 0.877 203 R HN 0.054 nan 8.270 nan 0.000 0.441 204 E N 0.916 121.083 120.200 -0.054 0.000 2.485 204 E HA 0.041 4.391 4.350 -0.001 0.000 0.194 204 E C -0.150 176.416 176.600 -0.055 0.000 1.098 204 E CA 0.135 56.506 56.400 -0.048 0.000 0.878 204 E CB -0.156 29.526 29.700 -0.031 0.000 0.939 204 E HN 0.369 nan 8.360 nan 0.000 0.503 205 N N -1.123 117.519 118.700 -0.096 0.000 2.936 205 N HA -0.258 4.481 4.740 -0.001 0.000 0.236 205 N C 0.623 176.123 175.510 -0.017 0.000 0.930 205 N CA 0.950 53.902 53.050 -0.163 0.000 0.966 205 N CB -1.312 37.084 38.487 -0.151 0.000 1.090 205 N HN 0.210 nan 8.380 nan 0.000 0.592 206 I N 0.998 121.605 120.570 0.062 0.000 2.138 206 I HA -0.054 4.116 4.170 -0.001 0.000 0.225 206 I C 1.318 177.626 176.117 0.319 0.000 1.057 206 I CA 1.179 62.570 61.300 0.152 0.000 1.343 206 I CB -0.093 37.938 38.000 0.052 0.000 1.118 206 I HN 0.136 nan 8.210 nan 0.000 0.395 207 L N 0.765 122.072 121.223 0.140 0.000 2.329 207 L HA 0.475 4.814 4.340 -0.001 0.000 0.279 207 L C -1.606 175.325 176.870 0.103 0.000 1.014 207 L CA -0.571 54.312 54.840 0.071 0.000 0.814 207 L CB 1.644 43.591 42.059 -0.186 0.000 1.257 207 L HN 0.219 nan 8.230 nan 0.000 0.424 208 D N 4.625 125.136 120.400 0.184 0.000 2.389 208 D HA 0.135 4.775 4.640 -0.001 0.000 0.256 208 D C -0.599 175.761 176.300 0.099 0.000 1.239 208 D CA -0.415 53.681 54.000 0.159 0.000 0.925 208 D CB 1.157 42.136 40.800 0.297 0.000 1.145 208 D HN 0.428 nan 8.370 nan 0.000 0.542 209 K N 2.676 123.112 120.400 0.059 0.000 2.255 209 K HA 0.062 4.382 4.320 -0.001 0.000 0.269 209 K C 0.348 176.997 176.600 0.082 0.000 1.158 209 K CA 0.335 56.678 56.287 0.093 0.000 1.155 209 K CB -0.111 32.452 32.500 0.105 0.000 0.889 209 K HN 0.494 nan 8.250 nan 0.000 0.440 210 K N 3.320 123.769 120.400 0.081 0.000 2.107 210 K HA 0.075 4.394 4.320 -0.001 0.000 0.251 210 K C 0.844 177.478 176.600 0.058 0.000 1.012 210 K CA 0.140 56.466 56.287 0.065 0.000 0.920 210 K CB 0.192 32.727 32.500 0.057 0.000 1.033 210 K HN 0.589 nan 8.250 nan 0.000 0.478 211 K N 0.526 120.953 120.400 0.045 0.000 1.986 211 K HA -0.236 4.083 4.320 -0.001 0.000 0.230 211 K C 0.987 177.609 176.600 0.036 0.000 1.048 211 K CA 2.339 58.648 56.287 0.037 0.000 1.008 211 K CB -0.197 32.320 32.500 0.029 0.000 0.737 211 K HN 0.823 nan 8.250 nan 0.000 0.447 212 N N 1.083 119.802 118.700 0.031 0.000 2.458 212 N HA 0.187 4.927 4.740 -0.001 0.000 0.274 212 N C -0.769 174.758 175.510 0.029 0.000 1.242 212 N CA -0.227 52.839 53.050 0.027 0.000 0.904 212 N CB 0.759 39.258 38.487 0.019 0.000 1.206 212 N HN 0.105 nan 8.380 nan 0.000 0.510 213 K N 0.589 121.013 120.400 0.041 0.000 2.685 213 K HA 0.420 4.740 4.320 -0.001 0.000 0.290 213 K C -2.137 174.500 176.600 0.062 0.000 1.018 213 K CA -0.617 55.695 56.287 0.041 0.000 0.860 213 K CB 1.840 34.358 32.500 0.030 0.000 1.498 213 K HN -0.001 nan 8.250 nan 0.000 0.390 214 I N 3.127 123.735 120.570 0.064 0.000 2.531 214 I HA 0.311 4.481 4.170 -0.001 0.000 0.283 214 I C -0.837 175.297 176.117 0.028 0.000 1.083 214 I CA -0.170 61.182 61.300 0.086 0.000 1.071 214 I CB 1.612 39.719 38.000 0.180 0.000 1.210 214 I HN 0.385 nan 8.210 nan 0.000 0.450 215 I N 6.278 126.832 120.570 -0.026 0.000 2.337 215 I HA 0.316 4.485 4.170 -0.001 0.000 0.291 215 I C -0.012 175.880 176.117 -0.375 0.000 1.046 215 I CA -0.713 60.448 61.300 -0.232 0.000 1.324 215 I CB 0.663 38.449 38.000 -0.358 0.000 1.409 215 I HN 0.131 nan 8.210 nan 0.000 0.494 216 V N 6.989 126.727 119.914 -0.293 0.000 2.567 216 V HA 0.138 4.258 4.120 -0.001 0.000 0.289 216 V C 0.010 175.899 176.094 -0.341 0.000 1.049 216 V CA 0.164 62.346 62.300 -0.197 0.000 0.969 216 V CB 1.469 33.255 31.823 -0.062 0.000 0.995 216 V HN 0.610 nan 8.190 nan 0.000 0.471 217 Y N 1.413 121.741 120.300 0.048 0.000 2.526 217 Y HA 0.333 4.883 4.550 -0.001 0.000 0.265 217 Y C 1.193 177.125 175.900 0.053 0.000 1.092 217 Y CA -0.243 57.888 58.100 0.051 0.000 1.277 217 Y CB 0.565 39.040 38.460 0.024 0.000 1.228 217 Y HN 0.572 nan 8.280 nan 0.000 0.507 218 N N 0.773 119.582 118.700 0.181 0.000 2.726 218 N HA 0.106 4.845 4.740 -0.001 0.000 0.253 218 N C 0.410 175.966 175.510 0.076 0.000 1.530 218 N CA -0.024 53.095 53.050 0.115 0.000 0.772 218 N CB 0.439 38.985 38.487 0.098 0.000 1.220 218 N HN 0.158 nan 8.380 nan 0.000 0.508 219 L N 1.601 122.856 121.223 0.053 0.000 2.079 219 L HA 0.157 4.496 4.340 -0.001 0.000 0.210 219 L C 1.939 178.854 176.870 0.076 0.000 1.081 219 L CA 2.304 57.156 54.840 0.019 0.000 0.752 219 L CB -0.815 41.181 42.059 -0.105 0.000 0.896 219 L HN 0.454 nan 8.230 nan 0.000 0.433 220 G N -0.794 108.047 108.800 0.068 0.000 2.599 220 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.219 220 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.219 220 G C 1.507 176.442 174.900 0.058 0.000 1.193 220 G CA 1.134 46.271 45.100 0.062 0.000 0.778 220 G HN 0.481 nan 8.290 nan 0.000 0.589 221 E N -0.157 120.066 120.200 0.037 0.000 2.106 221 E HA -0.055 4.294 4.350 -0.001 0.000 0.192 221 E C 2.340 178.986 176.600 0.077 0.000 0.984 221 E CA 0.738 57.153 56.400 0.025 0.000 0.806 221 E CB -0.351 29.351 29.700 0.003 0.000 0.750 221 E HN 0.337 nan 8.360 nan 0.000 0.458 222 L N 1.252 122.526 121.223 0.086 0.000 1.994 222 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 222 L C 2.147 179.076 176.870 0.097 0.000 1.071 222 L CA 2.637 57.543 54.840 0.110 0.000 0.745 222 L CB -0.938 41.203 42.059 0.136 0.000 0.892 222 L HN 0.132 nan 8.230 nan 0.000 0.431 223 K N -1.135 119.335 120.400 0.118 0.000 2.020 223 K HA -0.318 4.001 4.320 -0.001 0.000 0.212 223 K C 2.414 178.910 176.600 -0.173 0.000 1.050 223 K CA 2.190 58.422 56.287 -0.092 0.000 0.929 223 K CB -1.137 31.454 32.500 0.151 0.000 0.714 223 K HN 0.616 nan 8.250 nan 0.000 0.443 224 H N 0.945 119.950 119.070 -0.108 0.000 2.387 224 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 224 H C 1.032 176.304 175.328 -0.094 0.000 1.099 224 H CA 1.603 57.597 56.048 -0.091 0.000 1.315 224 H CB -0.062 29.675 29.762 -0.043 0.000 1.380 224 H HN 0.291 nan 8.280 nan 0.000 0.513 225 L N 2.367 123.627 121.223 0.063 0.000 2.933 225 L HA 0.026 4.365 4.340 -0.001 0.000 0.258 225 L C 0.013 176.844 176.870 -0.065 0.000 1.253 225 L CA 0.011 54.867 54.840 0.027 0.000 1.096 225 L CB -0.338 41.767 42.059 0.076 0.000 1.432 225 L HN 0.269 nan 8.230 nan 0.000 0.418 226 S N 0.000 115.604 115.700 -0.160 0.000 2.498 226 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 226 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 226 S CB 0.000 63.054 63.200 -0.244 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517