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 3o22_1_A DATA FIRST_RESID 29 DATA SEQUENCE SVQPNFQQDK FLGRWFSAGL ASNSSWLREK KAALSMAKSV VAPATDGGLN DATA SEQUENCE LTSTFLRKNQ cETRTMLLQP AGSLGSYSYR SPXXXSTYSV SVVETDYDQY DATA SEQUENCE ALLYSQGSKG PGEDFRMATL YSRTQTPRAE LKEKFTAFCK AQGFTEDTIV DATA SEQUENCE FLPQTDKcMT 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.614 174.600 0.023 0.000 1.055 29 S CA 0.000 58.217 58.200 0.028 0.000 1.107 29 S CB 0.000 63.216 63.200 0.027 0.000 0.593 30 V N 1.544 121.456 119.914 -0.002 0.000 2.789 30 V HA 0.641 4.818 4.120 0.095 0.000 0.311 30 V C -0.419 175.658 176.094 -0.029 0.000 1.073 30 V CA -0.628 61.645 62.300 -0.045 0.000 0.921 30 V CB 1.735 33.510 31.823 -0.079 0.000 1.009 30 V HN 1.003 nan 8.190 nan 0.000 0.426 31 Q N 5.294 125.065 119.800 -0.050 0.000 2.262 31 Q HA 0.096 4.493 4.340 0.095 0.000 0.298 31 Q C -2.468 173.588 176.000 0.092 0.000 1.083 31 Q CA -0.229 55.591 55.803 0.028 0.000 0.962 31 Q CB 0.481 29.258 28.738 0.066 0.000 1.104 31 Q HN 0.431 nan 8.270 nan 0.000 0.376 32 P HA 0.024 nan 4.420 nan 0.000 0.269 32 P C -0.845 176.538 177.300 0.138 0.000 1.209 32 P CA 0.126 63.282 63.100 0.094 0.000 0.776 32 P CB 0.525 32.268 31.700 0.071 0.000 0.876 33 N N -0.270 118.505 118.700 0.125 0.000 2.735 33 N HA -0.235 4.562 4.740 0.095 0.000 0.248 33 N C -0.353 175.263 175.510 0.177 0.000 1.083 33 N CA 0.498 53.621 53.050 0.121 0.000 0.703 33 N CB -1.826 36.715 38.487 0.089 0.000 1.005 33 N HN 0.410 nan 8.380 nan 0.000 0.550 34 F N 1.739 121.735 119.950 0.076 0.000 2.578 34 F HA 0.027 4.613 4.527 0.098 0.000 0.376 34 F C 0.726 176.596 175.800 0.117 0.000 1.085 34 F CA 0.337 58.413 58.000 0.126 0.000 1.260 34 F CB 0.585 39.605 39.000 0.033 0.000 1.095 34 F HN -0.007 nan 8.300 nan 0.000 0.573 35 Q N 6.774 126.186 119.800 -0.646 0.000 2.462 35 Q HA 0.066 4.463 4.340 0.095 0.000 0.247 35 Q C 0.861 176.411 176.000 -0.750 0.000 1.044 35 Q CA -0.211 55.242 55.803 -0.583 0.000 0.803 35 Q CB 1.430 29.842 28.738 -0.543 0.000 1.190 35 Q HN 0.926 nan 8.270 nan 0.000 0.507 36 Q N 2.193 121.693 119.800 -0.499 0.000 2.135 36 Q HA -0.220 4.177 4.340 0.095 0.000 0.204 36 Q C 0.923 176.938 176.000 0.024 0.000 0.981 36 Q CA 2.230 57.963 55.803 -0.118 0.000 0.856 36 Q CB 0.454 29.334 28.738 0.236 0.000 0.902 36 Q HN 0.619 nan 8.270 nan 0.000 0.425 37 D N 0.284 120.653 120.400 -0.052 0.000 2.149 37 D HA -0.216 4.481 4.640 0.095 0.000 0.198 37 D C 1.151 177.429 176.300 -0.036 0.000 0.990 37 D CA 1.437 55.421 54.000 -0.027 0.000 0.839 37 D CB -0.321 40.446 40.800 -0.054 0.000 0.948 37 D HN 0.283 nan 8.370 nan 0.000 0.460 38 K N -1.213 119.106 120.400 -0.137 0.000 2.432 38 K HA 0.030 4.407 4.320 0.095 0.000 0.196 38 K C 1.280 178.021 176.600 0.236 0.000 1.038 38 K CA 0.085 56.298 56.287 -0.124 0.000 0.986 38 K CB -0.111 32.044 32.500 -0.575 0.000 0.782 38 K HN 0.093 nan 8.250 nan 0.000 0.485 39 F N 1.563 121.625 119.950 0.188 0.000 2.776 39 F HA 0.170 4.753 4.527 0.093 0.000 0.300 39 F C 0.406 176.450 175.800 0.406 0.000 1.116 39 F CA -0.254 58.014 58.000 0.447 0.000 1.375 39 F CB 0.224 39.484 39.000 0.433 0.000 1.109 39 F HN -0.208 nan 8.300 nan 0.000 0.585 40 L N 0.054 121.383 121.223 0.177 0.000 2.472 40 L HA 0.448 4.845 4.340 0.095 0.000 0.260 40 L C 1.057 177.871 176.870 -0.093 0.000 1.209 40 L CA 0.384 55.251 54.840 0.044 0.000 0.817 40 L CB -0.412 41.666 42.059 0.032 0.000 1.106 40 L HN 0.342 nan 8.230 nan 0.000 0.479 41 G N 0.794 109.523 108.800 -0.119 0.000 2.428 41 G HA2 -0.168 3.849 3.960 0.095 0.000 0.202 41 G HA3 -0.168 3.849 3.960 0.095 0.000 0.202 41 G C -0.867 173.862 174.900 -0.285 0.000 1.247 41 G CA -0.551 44.422 45.100 -0.211 0.000 1.020 41 G HN 0.690 nan 8.290 nan 0.000 0.529 42 R N -0.359 119.905 120.500 -0.393 0.000 2.254 42 R HA 0.569 4.966 4.340 0.095 0.000 0.318 42 R C -0.986 174.942 176.300 -0.619 0.000 1.031 42 R CA -0.452 55.395 56.100 -0.421 0.000 0.905 42 R CB 0.466 30.541 30.300 -0.375 0.000 1.050 42 R HN 0.499 nan 8.270 nan 0.000 0.456 43 W N 3.887 124.914 121.300 -0.454 0.000 2.864 43 W HA 0.420 5.139 4.660 0.099 0.000 0.343 43 W C -1.033 175.231 176.519 -0.426 0.000 1.109 43 W CA -0.599 56.545 57.345 -0.335 0.000 1.192 43 W CB 1.337 30.627 29.460 -0.284 0.000 1.426 43 W HN 0.353 nan 8.180 nan 0.000 0.529 44 F N 1.074 121.280 119.950 0.426 0.000 2.469 44 F HA 0.376 4.960 4.527 0.094 0.000 0.332 44 F C 0.558 176.508 175.800 0.249 0.000 1.103 44 F CA -0.971 57.193 58.000 0.274 0.000 0.979 44 F CB 1.646 40.737 39.000 0.153 0.000 1.137 44 F HN 0.003 nan 8.300 nan 0.000 0.463 45 S N 2.185 118.038 115.700 0.255 0.000 2.494 45 S HA 0.357 4.884 4.470 0.095 0.000 0.312 45 S C 0.835 175.382 174.600 -0.089 0.000 1.121 45 S CA -0.216 57.906 58.200 -0.130 0.000 1.068 45 S CB 0.610 63.744 63.200 -0.110 0.000 1.141 45 S HN 0.781 nan 8.310 nan 0.000 0.527 46 A N 3.227 125.961 122.820 -0.144 0.000 1.956 46 A HA 0.574 4.951 4.320 0.095 0.000 0.212 46 A C 1.107 178.647 177.584 -0.074 0.000 1.188 46 A CA 0.474 52.489 52.037 -0.037 0.000 0.675 46 A CB 0.012 19.027 19.000 0.026 0.000 0.845 46 A HN 0.726 nan 8.150 nan 0.000 0.455 47 G N -1.118 107.441 108.800 -0.400 0.000 2.659 47 G HA2 0.559 4.576 3.960 0.095 0.000 0.296 47 G HA3 0.559 4.576 3.960 0.095 0.000 0.296 47 G C -1.593 172.900 174.900 -0.678 0.000 1.369 47 G CA -0.397 44.294 45.100 -0.681 0.000 0.937 47 G HN 0.563 nan 8.290 nan 0.000 0.485 48 L N 0.687 121.706 121.223 -0.341 0.000 2.472 48 L HA 0.864 5.261 4.340 0.095 0.000 0.260 48 L C -0.719 176.120 176.870 -0.052 0.000 0.963 48 L CA -0.850 53.914 54.840 -0.127 0.000 0.829 48 L CB 2.165 44.122 42.059 -0.171 0.000 1.348 48 L HN 0.900 nan 8.230 nan 0.000 0.408 49 A N 2.793 125.517 122.820 -0.160 0.000 2.398 49 A HA 0.812 5.189 4.320 0.095 0.000 0.301 49 A C -1.157 176.096 177.584 -0.552 0.000 1.041 49 A CA -0.340 51.395 52.037 -0.504 0.000 0.711 49 A CB 1.973 20.354 19.000 -1.032 0.000 1.240 49 A HN 0.605 nan 8.150 nan 0.000 0.420 50 S N 0.731 116.290 115.700 -0.235 0.000 2.564 50 S HA 0.481 5.008 4.470 0.095 0.000 0.274 50 S C 0.039 174.728 174.600 0.148 0.000 1.124 50 S CA -0.305 57.878 58.200 -0.029 0.000 0.869 50 S CB 1.109 64.318 63.200 0.016 0.000 1.105 50 S HN 0.967 nan 8.310 nan 0.000 0.472 51 N N 1.556 120.355 118.700 0.165 0.000 2.322 51 N HA 0.079 4.876 4.740 0.095 0.000 0.194 51 N C -0.093 175.502 175.510 0.141 0.000 1.126 51 N CA -0.120 53.010 53.050 0.132 0.000 0.845 51 N CB 0.352 38.870 38.487 0.052 0.000 0.976 51 N HN 0.263 nan 8.380 nan 0.000 0.475 52 S N -0.304 115.518 115.700 0.204 0.000 2.420 52 S HA 0.261 4.787 4.470 0.095 0.000 0.313 52 S C 0.977 175.718 174.600 0.236 0.000 1.079 52 S CA -0.608 57.765 58.200 0.288 0.000 1.104 52 S CB 0.871 64.370 63.200 0.499 0.000 0.969 52 S HN 0.252 nan 8.310 nan 0.000 0.471 53 S N 4.511 120.327 115.700 0.194 0.000 2.359 53 S HA -0.153 4.374 4.470 0.095 0.000 0.224 53 S C 1.457 176.162 174.600 0.174 0.000 1.035 53 S CA 1.743 60.031 58.200 0.147 0.000 1.018 53 S CB -0.602 62.672 63.200 0.124 0.000 0.876 53 S HN 0.944 nan 8.310 nan 0.000 0.448 54 W N 1.498 122.828 121.300 0.049 0.000 2.318 54 W HA -0.180 4.532 4.660 0.087 0.000 0.313 54 W C 1.962 178.496 176.519 0.025 0.000 1.221 54 W CA 1.735 59.100 57.345 0.033 0.000 1.266 54 W CB -0.691 28.788 29.460 0.032 0.000 1.150 54 W HN 0.395 nan 8.180 nan 0.000 0.496 55 L N 1.456 122.863 121.223 0.306 0.000 2.027 55 L HA -0.093 4.304 4.340 0.095 0.000 0.206 55 L C 2.555 179.380 176.870 -0.076 0.000 1.074 55 L CA 2.018 56.906 54.840 0.079 0.000 0.745 55 L CB -1.021 41.239 42.059 0.335 0.000 0.898 55 L HN -0.047 nan 8.230 nan 0.000 0.433 56 R N -0.315 120.188 120.500 0.003 0.000 2.091 56 R HA -0.180 4.217 4.340 0.095 0.000 0.238 56 R C 2.112 178.351 176.300 -0.101 0.000 1.136 56 R CA 1.867 57.942 56.100 -0.042 0.000 0.959 56 R CB -0.466 29.830 30.300 -0.006 0.000 0.856 56 R HN 0.548 nan 8.270 nan 0.000 0.437 57 E N 0.387 120.513 120.200 -0.123 0.000 2.106 57 E HA -0.137 4.270 4.350 0.095 0.000 0.192 57 E C 1.938 178.400 176.600 -0.230 0.000 0.984 57 E CA 0.775 57.084 56.400 -0.152 0.000 0.806 57 E CB 0.125 29.743 29.700 -0.137 0.000 0.750 57 E HN 0.094 nan 8.360 nan 0.000 0.458 58 K N 1.024 121.198 120.400 -0.378 0.000 2.057 58 K HA -0.097 4.280 4.320 0.095 0.000 0.207 58 K C 1.893 178.324 176.600 -0.282 0.000 1.049 58 K CA 1.012 57.050 56.287 -0.415 0.000 0.931 58 K CB -0.137 31.959 32.500 -0.674 0.000 0.714 58 K HN 0.001 nan 8.250 nan 0.000 0.440 59 K N 0.602 120.856 120.400 -0.243 0.000 2.148 59 K HA 0.021 4.398 4.320 0.095 0.000 0.204 59 K C 2.046 178.560 176.600 -0.144 0.000 1.050 59 K CA 1.044 57.211 56.287 -0.200 0.000 0.942 59 K CB -0.305 32.095 32.500 -0.167 0.000 0.724 59 K HN 0.125 nan 8.250 nan 0.000 0.446 60 A N 1.229 123.977 122.820 -0.121 0.000 2.067 60 A HA 0.006 4.383 4.320 0.095 0.000 0.219 60 A C 2.120 179.664 177.584 -0.066 0.000 1.158 60 A CA 1.555 53.545 52.037 -0.079 0.000 0.661 60 A CB -0.312 18.649 19.000 -0.066 0.000 0.801 60 A HN 0.259 nan 8.150 nan 0.000 0.452 61 A N -0.991 121.777 122.820 -0.086 0.000 2.251 61 A HA 0.514 4.891 4.320 0.095 0.000 0.209 61 A C 0.705 178.271 177.584 -0.029 0.000 1.187 61 A CA 0.050 52.052 52.037 -0.058 0.000 0.823 61 A CB -0.264 18.692 19.000 -0.075 0.000 0.846 61 A HN 0.423 nan 8.150 nan 0.000 0.486 62 L N -1.921 119.279 121.223 -0.038 0.000 2.286 62 L HA 0.616 5.013 4.340 0.095 0.000 0.265 62 L C 0.058 176.946 176.870 0.030 0.000 1.012 62 L CA -0.782 54.068 54.840 0.018 0.000 0.818 62 L CB 1.959 43.989 42.059 -0.049 0.000 1.337 62 L HN -0.014 nan 8.230 nan 0.000 0.438 63 S N 1.294 117.049 115.700 0.090 0.000 2.659 63 S HA 0.523 5.050 4.470 0.095 0.000 0.312 63 S C -0.456 174.221 174.600 0.128 0.000 1.114 63 S CA -0.749 57.499 58.200 0.079 0.000 1.063 63 S CB 0.682 63.922 63.200 0.067 0.000 0.996 63 S HN 0.387 nan 8.310 nan 0.000 0.478 64 M N 4.409 124.069 119.600 0.101 0.000 2.268 64 M HA 0.285 4.822 4.480 0.095 0.000 0.349 64 M C 0.851 177.258 176.300 0.177 0.000 1.485 64 M CA -0.012 55.374 55.300 0.144 0.000 1.094 64 M CB -0.047 32.610 32.600 0.094 0.000 1.843 64 M HN 0.794 nan 8.290 nan 0.000 0.460 65 A N 6.057 129.000 122.820 0.205 0.000 3.176 65 A HA 0.453 4.830 4.320 0.095 0.000 0.182 65 A C 0.458 178.184 177.584 0.236 0.000 2.036 65 A CA -0.155 52.005 52.037 0.205 0.000 0.938 65 A CB 0.340 19.424 19.000 0.140 0.000 1.909 65 A HN 0.780 nan 8.150 nan 0.000 0.760 66 K N -0.934 119.553 120.400 0.145 0.000 2.109 66 K HA 0.656 5.033 4.320 0.095 0.000 0.243 66 K C -0.858 175.741 176.600 -0.001 0.000 1.006 66 K CA -0.342 55.926 56.287 -0.031 0.000 0.917 66 K CB 1.091 33.470 32.500 -0.202 0.000 1.081 66 K HN 0.304 nan 8.250 nan 0.000 0.468 67 S N 0.204 115.868 115.700 -0.059 0.000 2.542 67 S HA 0.466 4.992 4.470 0.095 0.000 0.293 67 S C -1.166 173.387 174.600 -0.078 0.000 1.089 67 S CA -0.898 57.294 58.200 -0.013 0.000 0.961 67 S CB 1.901 65.133 63.200 0.053 0.000 1.062 67 S HN 0.403 nan 8.310 nan 0.000 0.483 68 V N 2.555 122.431 119.914 -0.064 0.000 2.487 68 V HA 0.486 4.663 4.120 0.095 0.000 0.298 68 V C -0.659 175.398 176.094 -0.062 0.000 1.028 68 V CA -0.670 61.586 62.300 -0.073 0.000 0.860 68 V CB 1.806 33.588 31.823 -0.068 0.000 0.991 68 V HN 0.678 nan 8.190 nan 0.000 0.427 69 V N 4.195 124.076 119.914 -0.055 0.000 2.370 69 V HA 0.881 5.058 4.120 0.095 0.000 0.283 69 V C 0.309 176.394 176.094 -0.016 0.000 1.023 69 V CA -0.128 62.139 62.300 -0.056 0.000 0.857 69 V CB 1.331 33.087 31.823 -0.112 0.000 0.985 69 V HN 1.050 nan 8.190 nan 0.000 0.443 70 A N 6.960 129.781 122.820 0.001 0.000 2.539 70 A HA 0.948 5.325 4.320 0.095 0.000 0.296 70 A C -3.113 174.496 177.584 0.042 0.000 1.073 70 A CA -1.868 50.181 52.037 0.019 0.000 0.700 70 A CB 2.106 21.108 19.000 0.004 0.000 1.296 70 A HN 0.589 nan 8.150 nan 0.000 0.405 71 P HA 0.381 nan 4.420 nan 0.000 0.268 71 P C -0.219 177.116 177.300 0.059 0.000 1.205 71 P CA 0.297 63.441 63.100 0.075 0.000 0.771 71 P CB 0.946 32.689 31.700 0.072 0.000 0.858 72 A N 2.202 125.064 122.820 0.070 0.000 2.269 72 A HA 0.430 4.807 4.320 0.095 0.000 0.319 72 A C 1.456 179.076 177.584 0.060 0.000 1.110 72 A CA 0.002 52.075 52.037 0.061 0.000 0.847 72 A CB -0.199 18.842 19.000 0.069 0.000 1.161 72 A HN 0.596 nan 8.150 nan 0.000 0.497 73 T N -1.736 112.847 114.554 0.049 0.000 3.025 73 T HA -0.119 4.288 4.350 0.095 0.000 0.270 73 T C 0.626 175.355 174.700 0.049 0.000 1.126 73 T CA 1.538 63.664 62.100 0.044 0.000 1.105 73 T CB -0.349 68.540 68.868 0.035 0.000 0.884 73 T HN 0.729 nan 8.240 nan 0.000 0.522 74 D N 0.365 120.801 120.400 0.060 0.000 2.340 74 D HA 0.250 4.947 4.640 0.095 0.000 0.217 74 D C 1.575 177.921 176.300 0.078 0.000 1.081 74 D CA 0.360 54.398 54.000 0.063 0.000 0.842 74 D CB -0.500 40.339 40.800 0.065 0.000 0.934 74 D HN 0.526 nan 8.370 nan 0.000 0.511 75 G N -0.818 108.035 108.800 0.089 0.000 2.175 75 G HA2 -0.174 3.842 3.960 0.095 0.000 0.244 75 G HA3 -0.174 3.842 3.960 0.095 0.000 0.244 75 G C 0.675 175.675 174.900 0.166 0.000 0.982 75 G CA 0.160 45.324 45.100 0.106 0.000 0.641 75 G HN 0.796 nan 8.290 nan 0.000 0.527 76 G N -0.796 108.115 108.800 0.185 0.000 2.849 76 G HA2 0.727 4.744 3.960 0.095 0.000 0.174 76 G HA3 0.727 4.744 3.960 0.095 0.000 0.174 76 G C -0.262 174.751 174.900 0.188 0.000 1.370 76 G CA -0.693 44.580 45.100 0.289 0.000 1.040 76 G HN 0.717 nan 8.290 nan 0.000 0.582 77 L N 0.345 121.605 121.223 0.062 0.000 2.381 77 L HA 0.403 4.800 4.340 0.095 0.000 0.268 77 L C -0.974 175.886 176.870 -0.016 0.000 0.997 77 L CA -1.047 53.782 54.840 -0.017 0.000 0.818 77 L CB 2.257 44.216 42.059 -0.167 0.000 1.310 77 L HN 0.277 nan 8.230 nan 0.000 0.416 78 N N 2.609 121.310 118.700 0.003 0.000 2.434 78 N HA 0.380 5.177 4.740 0.095 0.000 0.272 78 N C -1.016 174.476 175.510 -0.031 0.000 1.040 78 N CA -0.394 52.657 53.050 0.001 0.000 0.956 78 N CB 2.144 40.641 38.487 0.016 0.000 1.108 78 N HN 0.291 nan 8.380 nan 0.000 0.481 79 L N 2.521 123.718 121.223 -0.044 0.000 2.277 79 L HA 0.396 4.793 4.340 0.095 0.000 0.284 79 L C -0.491 176.359 176.870 -0.033 0.000 1.028 79 L CA -0.179 54.618 54.840 -0.072 0.000 0.835 79 L CB 0.846 42.835 42.059 -0.116 0.000 1.215 79 L HN 0.358 nan 8.230 nan 0.000 0.425 80 T N 3.258 117.799 114.554 -0.022 0.000 2.743 80 T HA 0.362 4.769 4.350 0.095 0.000 0.292 80 T C -0.219 174.498 174.700 0.028 0.000 0.972 80 T CA -0.247 61.858 62.100 0.008 0.000 0.967 80 T CB 0.918 69.786 68.868 0.001 0.000 0.926 80 T HN 0.594 nan 8.240 nan 0.000 0.459 81 S N 3.000 118.748 115.700 0.081 0.000 2.437 81 S HA 0.575 5.102 4.470 0.095 0.000 0.305 81 S C -0.207 174.531 174.600 0.231 0.000 1.109 81 S CA -0.571 57.720 58.200 0.152 0.000 1.099 81 S CB 0.546 63.844 63.200 0.163 0.000 1.004 81 S HN 0.624 nan 8.310 nan 0.000 0.475 82 T N 6.005 120.671 114.554 0.187 0.000 2.797 82 T HA 0.716 5.123 4.350 0.095 0.000 0.279 82 T C -0.798 174.031 174.700 0.215 0.000 0.991 82 T CA -0.363 61.792 62.100 0.092 0.000 0.979 82 T CB 0.372 69.250 68.868 0.017 0.000 0.943 82 T HN 0.612 nan 8.240 nan 0.000 0.444 83 F N 1.035 120.994 119.950 0.015 0.000 2.711 83 F HA 0.810 5.398 4.527 0.101 0.000 0.313 83 F C -2.003 173.803 175.800 0.009 0.000 1.141 83 F CA -1.739 56.270 58.000 0.015 0.000 0.941 83 F CB 1.009 40.012 39.000 0.005 0.000 1.349 83 F HN 0.360 nan 8.300 nan 0.000 0.464 84 L N 2.755 124.085 121.223 0.178 0.000 2.287 84 L HA 0.609 5.006 4.340 0.095 0.000 0.287 84 L C -0.700 176.266 176.870 0.161 0.000 1.022 84 L CA -0.468 54.417 54.840 0.074 0.000 0.814 84 L CB 1.296 43.391 42.059 0.060 0.000 1.217 84 L HN 0.799 nan 8.230 nan 0.000 0.420 85 R N 4.475 125.036 120.500 0.102 0.000 2.476 85 R HA 0.309 4.705 4.340 0.095 0.000 0.305 85 R C -0.605 175.725 176.300 0.050 0.000 0.965 85 R CA -0.631 55.542 56.100 0.122 0.000 0.867 85 R CB 0.936 31.352 30.300 0.193 0.000 1.176 85 R HN 0.486 nan 8.270 nan 0.000 0.447 86 K N 3.309 123.733 120.400 0.039 0.000 3.278 86 K HA -0.277 4.100 4.320 0.095 0.000 0.270 86 K C -0.266 176.340 176.600 0.012 0.000 0.955 86 K CA 0.839 57.139 56.287 0.021 0.000 0.723 86 K CB -1.484 31.026 32.500 0.017 0.000 1.382 86 K HN 0.962 nan 8.250 nan 0.000 0.461 87 N N -0.152 118.555 118.700 0.012 0.000 2.693 87 N HA -0.237 4.560 4.740 0.095 0.000 0.249 87 N C -0.731 174.774 175.510 -0.008 0.000 1.119 87 N CA 1.281 54.334 53.050 0.004 0.000 0.717 87 N CB -0.151 38.337 38.487 0.003 0.000 1.071 87 N HN 0.633 nan 8.380 nan 0.000 0.555 88 Q N -0.222 119.568 119.800 -0.017 0.000 2.340 88 Q HA 0.336 4.733 4.340 0.095 0.000 0.268 88 Q C -0.427 175.523 176.000 -0.083 0.000 1.031 88 Q CA -0.540 55.238 55.803 -0.041 0.000 0.804 88 Q CB 2.006 30.720 28.738 -0.039 0.000 1.286 88 Q HN 0.210 nan 8.270 nan 0.000 0.448 89 c N 2.475 121.016 118.600 -0.098 0.000 2.644 89 c HA 0.237 4.864 4.570 0.095 0.000 0.417 89 c C 0.396 174.333 174.090 -0.255 0.000 1.304 89 c CA -0.063 56.170 56.329 -0.160 0.000 2.035 89 c CB -0.477 41.967 42.510 -0.110 0.000 2.673 89 c HN 0.711 nan 8.230 nan 0.000 0.602 90 E N 0.395 120.304 120.200 -0.486 0.000 2.340 90 E HA 0.569 4.976 4.350 0.095 0.000 0.273 90 E C -0.890 175.302 176.600 -0.680 0.000 0.891 90 E CA -0.406 55.627 56.400 -0.612 0.000 0.757 90 E CB 2.360 31.545 29.700 -0.857 0.000 1.231 90 E HN 0.763 nan 8.360 nan 0.000 0.439 91 T N -0.144 114.203 114.554 -0.345 0.000 2.876 91 T HA 0.680 5.087 4.350 0.095 0.000 0.289 91 T C -0.478 174.227 174.700 0.009 0.000 1.014 91 T CA -1.115 60.898 62.100 -0.145 0.000 0.986 91 T CB 1.563 70.386 68.868 -0.075 0.000 1.021 91 T HN 0.217 nan 8.240 nan 0.000 0.458 92 R N 1.606 122.192 120.500 0.143 0.000 2.673 92 R HA 0.669 5.065 4.340 0.095 0.000 0.281 92 R C -1.008 175.353 176.300 0.101 0.000 0.991 92 R CA -0.706 55.487 56.100 0.154 0.000 0.896 92 R CB 2.230 32.678 30.300 0.248 0.000 1.201 92 R HN 0.838 nan 8.270 nan 0.000 0.457 93 T N 2.882 117.482 114.554 0.076 0.000 2.829 93 T HA 0.593 5.000 4.350 0.095 0.000 0.280 93 T C 0.102 174.845 174.700 0.072 0.000 0.999 93 T CA -0.561 61.573 62.100 0.057 0.000 0.983 93 T CB 1.438 70.335 68.868 0.048 0.000 0.968 93 T HN 0.280 nan 8.240 nan 0.000 0.446 94 M N 3.143 122.769 119.600 0.044 0.000 2.253 94 M HA 0.433 4.970 4.480 0.095 0.000 0.314 94 M C -1.077 175.292 176.300 0.114 0.000 1.019 94 M CA -1.024 54.326 55.300 0.083 0.000 0.932 94 M CB 2.084 34.584 32.600 -0.167 0.000 1.606 94 M HN 0.354 nan 8.290 nan 0.000 0.430 95 L N 5.462 126.819 121.223 0.224 0.000 2.278 95 L HA 0.422 4.819 4.340 0.095 0.000 0.287 95 L C -1.249 175.757 176.870 0.226 0.000 1.072 95 L CA 0.153 55.094 54.840 0.169 0.000 0.819 95 L CB 0.286 42.426 42.059 0.135 0.000 1.176 95 L HN 0.623 nan 8.230 nan 0.000 0.435 96 L N 6.201 127.497 121.223 0.122 0.000 2.270 96 L HA 0.393 4.790 4.340 0.095 0.000 0.286 96 L C 0.146 177.153 176.870 0.229 0.000 1.059 96 L CA -0.384 54.536 54.840 0.134 0.000 0.839 96 L CB 0.519 42.496 42.059 -0.135 0.000 1.221 96 L HN 0.650 nan 8.230 nan 0.000 0.431 97 Q N 4.064 124.014 119.800 0.251 0.000 2.327 97 Q HA 0.269 4.666 4.340 0.095 0.000 0.254 97 Q C -2.258 173.906 176.000 0.273 0.000 0.952 97 Q CA -1.965 53.970 55.803 0.220 0.000 0.884 97 Q CB 0.480 29.299 28.738 0.134 0.000 1.224 97 Q HN 0.308 nan 8.270 nan 0.000 0.422 98 P HA -0.045 nan 4.420 nan 0.000 0.268 98 P C -0.738 176.557 177.300 -0.008 0.000 1.205 98 P CA 0.311 63.440 63.100 0.049 0.000 0.771 98 P CB 0.659 32.384 31.700 0.040 0.000 0.858 99 A N 2.870 125.627 122.820 -0.105 0.000 2.465 99 A HA 0.505 4.882 4.320 0.095 0.000 0.255 99 A C 1.431 178.974 177.584 -0.067 0.000 1.274 99 A CA 0.435 52.437 52.037 -0.058 0.000 0.920 99 A CB -0.984 17.987 19.000 -0.048 0.000 1.033 99 A HN 0.676 nan 8.150 nan 0.000 0.516 100 G N -1.006 107.746 108.800 -0.079 0.000 2.176 100 G HA2 -0.183 3.834 3.960 0.095 0.000 0.253 100 G HA3 -0.183 3.834 3.960 0.095 0.000 0.253 100 G C 0.110 174.973 174.900 -0.062 0.000 0.979 100 G CA 0.283 45.351 45.100 -0.054 0.000 0.641 100 G HN 0.993 nan 8.290 nan 0.000 0.530 101 S N -0.015 115.622 115.700 -0.105 0.000 2.547 101 S HA 0.674 5.201 4.470 0.095 0.000 0.281 101 S C 0.086 174.591 174.600 -0.158 0.000 1.118 101 S CA -0.887 57.255 58.200 -0.096 0.000 0.947 101 S CB 1.904 65.053 63.200 -0.084 0.000 1.053 101 S HN 0.504 nan 8.310 nan 0.000 0.482 102 L N 2.336 123.510 121.223 -0.082 0.000 2.499 102 L HA 0.379 4.776 4.340 0.095 0.000 0.273 102 L C 1.491 178.248 176.870 -0.188 0.000 1.195 102 L CA 0.572 55.386 54.840 -0.043 0.000 0.882 102 L CB -0.289 41.851 42.059 0.136 0.000 1.133 102 L HN 1.150 nan 8.230 nan 0.000 0.483 103 G N 2.134 110.629 108.800 -0.508 0.000 2.195 103 G HA2 -0.268 3.748 3.960 0.095 0.000 0.246 103 G HA3 -0.268 3.748 3.960 0.095 0.000 0.246 103 G C 0.249 174.753 174.900 -0.661 0.000 0.984 103 G CA 0.226 44.699 45.100 -1.045 0.000 0.633 103 G HN 0.668 nan 8.290 nan 0.000 0.525 104 S N -0.201 115.101 115.700 -0.664 0.000 2.478 104 S HA 0.844 5.371 4.470 0.095 0.000 0.312 104 S C -0.625 173.610 174.600 -0.608 0.000 1.094 104 S CA -0.588 57.361 58.200 -0.418 0.000 1.081 104 S CB 0.970 64.036 63.200 -0.223 0.000 1.007 104 S HN 0.414 nan 8.310 nan 0.000 0.475 105 Y N 1.278 121.562 120.300 -0.026 0.000 2.634 105 Y HA 0.687 5.293 4.550 0.093 0.000 0.340 105 Y C 0.252 176.193 175.900 0.069 0.000 1.058 105 Y CA -0.945 57.169 58.100 0.024 0.000 1.081 105 Y CB 1.991 40.468 38.460 0.029 0.000 1.295 105 Y HN 0.561 nan 8.280 nan 0.000 0.487 106 S N 0.521 116.382 115.700 0.269 0.000 2.521 106 S HA 0.539 5.066 4.470 0.095 0.000 0.295 106 S C -2.186 172.577 174.600 0.271 0.000 1.098 106 S CA -0.445 57.887 58.200 0.219 0.000 0.999 106 S CB 0.598 63.874 63.200 0.127 0.000 1.034 106 S HN 0.519 nan 8.310 nan 0.000 0.483 107 Y N 4.200 124.599 120.300 0.166 0.000 2.350 107 Y HA 0.611 5.214 4.550 0.089 0.000 0.338 107 Y C -0.378 175.632 175.900 0.184 0.000 0.961 107 Y CA -0.817 57.373 58.100 0.151 0.000 1.100 107 Y CB 1.112 39.649 38.460 0.128 0.000 1.179 107 Y HN 0.746 nan 8.280 nan 0.000 0.454 108 R N 4.477 124.606 120.500 -0.619 0.000 2.295 108 R HA 0.412 4.809 4.340 0.095 0.000 0.324 108 R C -0.928 174.874 176.300 -0.830 0.000 0.968 108 R CA -0.446 55.362 56.100 -0.487 0.000 0.837 108 R CB 1.132 31.287 30.300 -0.241 0.000 1.133 108 R HN 0.731 nan 8.270 nan 0.000 0.450 109 S N 5.450 120.888 115.700 -0.437 0.000 2.455 109 S HA 0.284 4.811 4.470 0.095 0.000 0.278 109 S C -1.824 172.720 174.600 -0.092 0.000 1.216 109 S CA -1.256 56.828 58.200 -0.194 0.000 1.055 109 S CB 0.512 63.795 63.200 0.140 0.000 0.939 109 S HN 0.518 nan 8.310 nan 0.000 0.494 115 T N 0.014 114.375 114.554 -0.323 0.000 2.918 115 T HA 0.838 5.245 4.350 0.095 0.000 0.286 115 T C -1.440 173.021 174.700 -0.398 0.000 1.026 115 T CA -0.530 61.446 62.100 -0.206 0.000 1.031 115 T CB 0.892 69.701 68.868 -0.099 0.000 1.046 115 T HN 0.474 nan 8.240 nan 0.000 0.479 116 Y N 0.608 120.970 120.300 0.104 0.000 2.442 116 Y HA 0.526 5.119 4.550 0.073 0.000 0.344 116 Y C 0.649 176.639 175.900 0.150 0.000 0.976 116 Y CA -1.081 57.112 58.100 0.154 0.000 1.040 116 Y CB 2.239 40.834 38.460 0.225 0.000 1.228 116 Y HN 0.941 nan 8.280 nan 0.000 0.451 117 S N 1.536 117.386 115.700 0.249 0.000 2.545 117 S HA 0.718 5.245 4.470 0.095 0.000 0.275 117 S C -0.807 173.918 174.600 0.209 0.000 1.299 117 S CA -0.593 57.724 58.200 0.195 0.000 1.048 117 S CB 1.025 64.311 63.200 0.143 0.000 0.938 117 S HN 0.393 nan 8.310 nan 0.000 0.496 118 V N 2.870 122.904 119.914 0.200 0.000 2.525 118 V HA 0.556 4.733 4.120 0.095 0.000 0.299 118 V C -0.383 175.812 176.094 0.169 0.000 1.034 118 V CA -0.581 61.825 62.300 0.177 0.000 0.863 118 V CB 1.650 33.575 31.823 0.171 0.000 0.999 118 V HN 1.004 nan 8.190 nan 0.000 0.423 119 S N 3.055 118.834 115.700 0.133 0.000 2.500 119 S HA 0.561 5.088 4.470 0.095 0.000 0.301 119 S C -0.325 174.261 174.600 -0.024 0.000 1.092 119 S CA -0.609 57.623 58.200 0.053 0.000 1.030 119 S CB 2.054 65.311 63.200 0.096 0.000 1.031 119 S HN 0.444 nan 8.310 nan 0.000 0.483 120 V N 4.226 124.009 119.914 -0.219 0.000 2.370 120 V HA 0.087 4.264 4.120 0.095 0.000 0.257 120 V C 1.123 177.080 176.094 -0.228 0.000 1.064 120 V CA -0.007 62.098 62.300 -0.325 0.000 0.975 120 V CB 0.302 31.687 31.823 -0.730 0.000 1.067 120 V HN 0.854 nan 8.190 nan 0.000 0.485 121 V N 3.391 123.227 119.914 -0.130 0.000 2.407 121 V HA 0.036 4.213 4.120 0.095 0.000 0.245 121 V C 0.900 176.932 176.094 -0.104 0.000 1.041 121 V CA 1.368 63.612 62.300 -0.094 0.000 1.040 121 V CB -0.116 31.645 31.823 -0.104 0.000 0.671 121 V HN 0.933 nan 8.190 nan 0.000 0.455 122 E N -1.267 118.852 120.200 -0.134 0.000 2.335 122 E HA 0.481 4.888 4.350 0.095 0.000 0.280 122 E C -1.229 175.261 176.600 -0.183 0.000 0.918 122 E CA -0.177 56.174 56.400 -0.082 0.000 0.765 122 E CB 2.339 32.055 29.700 0.028 0.000 1.218 122 E HN 0.127 nan 8.360 nan 0.000 0.425 123 T N 1.588 115.943 114.554 -0.332 0.000 2.942 123 T HA 0.206 4.613 4.350 0.095 0.000 0.327 123 T C -1.137 173.152 174.700 -0.685 0.000 1.360 123 T CA -0.470 61.240 62.100 -0.649 0.000 1.055 123 T CB 1.118 69.692 68.868 -0.489 0.000 1.261 123 T HN 0.579 nan 8.240 nan 0.000 0.485 124 D N 1.897 121.873 120.400 -0.707 0.000 2.402 124 D HA 0.140 4.837 4.640 0.095 0.000 0.216 124 D C 0.716 177.028 176.300 0.019 0.000 1.128 124 D CA -0.121 53.740 54.000 -0.232 0.000 0.833 124 D CB -0.366 40.431 40.800 -0.005 0.000 0.971 124 D HN 0.682 nan 8.370 nan 0.000 0.503 125 Y N 0.434 120.808 120.300 0.123 0.000 2.884 125 Y HA -0.375 4.232 4.550 0.096 0.000 0.483 125 Y C 1.228 177.196 175.900 0.114 0.000 1.209 125 Y CA 1.667 59.910 58.100 0.239 0.000 2.681 125 Y CB -1.710 36.826 38.460 0.126 0.000 0.894 125 Y HN 0.374 nan 8.280 nan 0.000 0.529 126 D N -0.475 120.034 120.400 0.183 0.000 2.398 126 D HA 0.156 4.853 4.640 0.095 0.000 0.210 126 D C 1.226 177.556 176.300 0.050 0.000 1.094 126 D CA 0.874 54.900 54.000 0.043 0.000 0.839 126 D CB 0.090 40.920 40.800 0.050 0.000 0.963 126 D HN 0.690 nan 8.370 nan 0.000 0.506 127 Q N -1.075 118.819 119.800 0.156 0.000 2.563 127 Q HA 0.181 4.578 4.340 0.095 0.000 0.236 127 Q C -0.473 175.804 176.000 0.462 0.000 0.792 127 Q CA -0.024 55.933 55.803 0.256 0.000 0.960 127 Q CB 1.238 30.163 28.738 0.310 0.000 1.304 127 Q HN 0.415 nan 8.270 nan 0.000 0.566 128 Y N -1.446 119.089 120.300 0.393 0.000 2.625 128 Y HA 0.845 5.451 4.550 0.093 0.000 0.338 128 Y C -1.828 174.254 175.900 0.304 0.000 1.123 128 Y CA -1.534 56.806 58.100 0.400 0.000 1.046 128 Y CB 1.285 39.867 38.460 0.204 0.000 1.299 128 Y HN -0.064 nan 8.280 nan 0.000 0.464 129 A N 2.490 125.368 122.820 0.096 0.000 2.515 129 A HA 0.718 5.095 4.320 0.095 0.000 0.298 129 A C -2.396 175.241 177.584 0.089 0.000 1.059 129 A CA -0.760 51.212 52.037 -0.108 0.000 0.698 129 A CB 1.825 20.645 19.000 -0.299 0.000 1.289 129 A HN 1.143 nan 8.150 nan 0.000 0.404 130 L N 2.474 123.715 121.223 0.031 0.000 2.345 130 L HA 0.697 5.094 4.340 0.095 0.000 0.274 130 L C -1.821 175.000 176.870 -0.082 0.000 0.999 130 L CA -0.574 54.249 54.840 -0.028 0.000 0.849 130 L CB 0.881 42.830 42.059 -0.182 0.000 1.220 130 L HN 0.646 nan 8.230 nan 0.000 0.422 131 L N 5.098 126.358 121.223 0.061 0.000 2.334 131 L HA 0.523 4.920 4.340 0.095 0.000 0.275 131 L C -1.045 175.994 176.870 0.281 0.000 1.036 131 L CA -0.225 54.687 54.840 0.120 0.000 0.807 131 L CB 1.572 43.720 42.059 0.148 0.000 1.231 131 L HN 0.506 nan 8.230 nan 0.000 0.438 132 Y N 1.414 121.813 120.300 0.164 0.000 2.406 132 Y HA 0.661 5.268 4.550 0.095 0.000 0.340 132 Y C -0.583 175.433 175.900 0.193 0.000 0.975 132 Y CA -0.698 57.553 58.100 0.252 0.000 1.056 132 Y CB 1.962 40.639 38.460 0.363 0.000 1.210 132 Y HN 0.628 nan 8.280 nan 0.000 0.448 133 S N 5.773 121.186 115.700 -0.478 0.000 2.536 133 S HA 0.807 5.334 4.470 0.095 0.000 0.287 133 S C -1.481 172.892 174.600 -0.379 0.000 1.101 133 S CA -0.786 57.271 58.200 -0.239 0.000 0.950 133 S CB 2.118 65.346 63.200 0.046 0.000 1.056 133 S HN 0.831 nan 8.310 nan 0.000 0.481 134 Q N 1.116 120.903 119.800 -0.022 0.000 2.435 134 Q HA 0.672 5.069 4.340 0.095 0.000 0.282 134 Q C -0.146 176.036 176.000 0.304 0.000 1.020 134 Q CA -1.293 54.581 55.803 0.119 0.000 0.820 134 Q CB 0.978 29.730 28.738 0.024 0.000 1.436 134 Q HN 0.927 nan 8.270 nan 0.000 0.395 135 G N 0.388 109.369 108.800 0.301 0.000 2.432 135 G HA2 0.304 4.321 3.960 0.095 0.000 0.239 135 G HA3 0.304 4.321 3.960 0.095 0.000 0.239 135 G C 0.465 175.330 174.900 -0.058 0.000 1.291 135 G CA 0.129 45.187 45.100 -0.071 0.000 0.863 135 G HN 0.782 nan 8.290 nan 0.000 0.560 136 S N 0.017 115.636 115.700 -0.134 0.000 2.604 136 S HA 0.307 4.834 4.470 0.095 0.000 0.235 136 S C 0.445 174.995 174.600 -0.084 0.000 1.043 136 S CA -0.112 58.053 58.200 -0.059 0.000 0.997 136 S CB 0.463 63.656 63.200 -0.013 0.000 0.956 136 S HN 0.625 nan 8.310 nan 0.000 0.535 137 K N 0.281 120.591 120.400 -0.149 0.000 2.557 137 K HA 0.511 4.888 4.320 0.095 0.000 0.261 137 K C -0.258 176.247 176.600 -0.159 0.000 0.932 137 K CA 0.217 56.431 56.287 -0.122 0.000 0.829 137 K CB 1.301 33.742 32.500 -0.098 0.000 1.358 137 K HN 0.515 nan 8.250 nan 0.000 0.430 138 G N 3.338 112.073 108.800 -0.109 0.000 2.757 138 G HA2 -0.156 3.861 3.960 0.095 0.000 0.638 138 G HA3 -0.156 3.861 3.960 0.095 0.000 0.638 138 G C -1.952 172.894 174.900 -0.091 0.000 1.344 138 G CA -0.422 44.618 45.100 -0.100 0.000 0.855 138 G HN 0.450 nan 8.290 nan 0.000 0.537 139 P HA -0.040 nan 4.420 nan 0.000 0.226 139 P C 1.774 179.060 177.300 -0.023 0.000 1.146 139 P CA 1.781 64.856 63.100 -0.041 0.000 0.773 139 P CB -0.366 31.310 31.700 -0.040 0.000 0.772 140 G N 0.544 109.300 108.800 -0.074 0.000 2.559 140 G HA2 -0.202 3.815 3.960 0.095 0.000 0.216 140 G HA3 -0.202 3.815 3.960 0.095 0.000 0.216 140 G C 1.374 176.289 174.900 0.025 0.000 1.126 140 G CA 0.109 45.183 45.100 -0.043 0.000 0.778 140 G HN 0.308 nan 8.290 nan 0.000 0.543 141 E N 0.568 120.750 120.200 -0.029 0.000 2.265 141 E HA -0.108 4.299 4.350 0.095 0.000 0.196 141 E C 1.448 178.096 176.600 0.081 0.000 0.996 141 E CA 0.778 57.187 56.400 0.015 0.000 0.832 141 E CB 0.034 29.725 29.700 -0.015 0.000 0.756 141 E HN 0.283 nan 8.360 nan 0.000 0.491 142 D N -0.119 120.343 120.400 0.103 0.000 2.350 142 D HA -0.075 4.622 4.640 0.095 0.000 0.216 142 D C 0.005 176.410 176.300 0.176 0.000 0.968 142 D CA 0.514 54.580 54.000 0.110 0.000 0.894 142 D CB -0.069 40.790 40.800 0.097 0.000 0.909 142 D HN 0.059 nan 8.370 nan 0.000 0.520 143 F N 1.432 121.443 119.950 0.101 0.000 2.404 143 F HA 0.392 4.940 4.527 0.035 0.000 0.345 143 F C 0.019 175.899 175.800 0.132 0.000 1.110 143 F CA -0.712 57.379 58.000 0.152 0.000 1.130 143 F CB 0.605 39.770 39.000 0.275 0.000 1.129 143 F HN -0.409 nan 8.300 nan 0.000 0.500 144 R N 6.631 126.693 120.500 -0.729 0.000 2.686 144 R HA 0.654 5.051 4.340 0.095 0.000 0.283 144 R C -1.426 174.461 176.300 -0.689 0.000 0.978 144 R CA -1.025 54.730 56.100 -0.576 0.000 0.897 144 R CB 2.395 32.595 30.300 -0.165 0.000 1.192 144 R HN 0.834 nan 8.270 nan 0.000 0.457 145 M N 1.686 120.992 119.600 -0.491 0.000 2.322 145 M HA 0.599 5.136 4.480 0.095 0.000 0.285 145 M C -1.856 174.393 176.300 -0.084 0.000 1.119 145 M CA -0.429 54.709 55.300 -0.270 0.000 0.953 145 M CB 2.271 34.741 32.600 -0.217 0.000 1.701 145 M HN 0.812 nan 8.290 nan 0.000 0.479 146 A N 2.798 125.568 122.820 -0.084 0.000 2.337 146 A HA 0.917 5.294 4.320 0.095 0.000 0.329 146 A C -0.855 176.867 177.584 0.230 0.000 1.146 146 A CA -0.458 51.718 52.037 0.231 0.000 0.800 146 A CB 1.393 20.557 19.000 0.274 0.000 1.220 146 A HN 0.745 nan 8.150 nan 0.000 0.472 147 T N 1.971 116.669 114.554 0.239 0.000 2.886 147 T HA 0.483 4.890 4.350 0.095 0.000 0.292 147 T C -1.035 173.522 174.700 -0.238 0.000 1.012 147 T CA -0.298 61.748 62.100 -0.091 0.000 0.982 147 T CB 1.242 70.013 68.868 -0.162 0.000 1.018 147 T HN 0.634 nan 8.240 nan 0.000 0.451 148 L N 3.988 124.744 121.223 -0.779 0.000 2.265 148 L HA 0.600 4.997 4.340 0.095 0.000 0.289 148 L C -1.629 174.945 176.870 -0.492 0.000 1.033 148 L CA -0.426 54.042 54.840 -0.619 0.000 0.814 148 L CB 0.053 41.530 42.059 -0.971 0.000 1.203 148 L HN 0.578 nan 8.230 nan 0.000 0.423 149 Y N 3.024 123.259 120.300 -0.108 0.000 2.387 149 Y HA 0.656 5.263 4.550 0.094 0.000 0.336 149 Y C 0.467 176.529 175.900 0.271 0.000 1.067 149 Y CA -0.100 57.999 58.100 -0.002 0.000 1.114 149 Y CB 2.116 40.384 38.460 -0.320 0.000 1.208 149 Y HN 0.659 nan 8.280 nan 0.000 0.458 150 S N 1.980 118.048 115.700 0.613 0.000 2.542 150 S HA 0.449 4.976 4.470 0.095 0.000 0.293 150 S C 0.585 175.557 174.600 0.620 0.000 1.089 150 S CA -0.871 57.679 58.200 0.584 0.000 0.961 150 S CB 1.122 64.525 63.200 0.339 0.000 1.062 150 S HN 0.706 nan 8.310 nan 0.000 0.483 151 R N 1.305 122.009 120.500 0.340 0.000 2.235 151 R HA 0.062 4.459 4.340 0.095 0.000 0.213 151 R C 0.798 177.282 176.300 0.307 0.000 1.059 151 R CA 0.754 56.900 56.100 0.077 0.000 0.997 151 R CB -0.913 29.290 30.300 -0.161 0.000 0.884 151 R HN 0.824 nan 8.270 nan 0.000 0.462 152 T N -3.406 111.303 114.554 0.259 0.000 2.888 152 T HA 0.275 4.682 4.350 0.095 0.000 0.284 152 T C 0.810 175.394 174.700 -0.194 0.000 1.017 152 T CA -0.825 61.303 62.100 0.047 0.000 1.022 152 T CB 2.719 71.585 68.868 -0.003 0.000 1.013 152 T HN -0.058 nan 8.240 nan 0.000 0.465 153 Q N 1.071 120.425 119.800 -0.742 0.000 2.212 153 Q HA 0.039 4.435 4.340 0.095 0.000 0.199 153 Q C 0.807 176.619 176.000 -0.313 0.000 0.950 153 Q CA 0.729 56.039 55.803 -0.821 0.000 0.863 153 Q CB -0.022 28.043 28.738 -1.122 0.000 0.944 153 Q HN 0.925 nan 8.270 nan 0.000 0.465 154 T N 1.239 115.655 114.554 -0.231 0.000 2.870 154 T HA 0.280 4.687 4.350 0.095 0.000 0.300 154 T C -2.313 172.331 174.700 -0.093 0.000 0.989 154 T CA -1.659 60.359 62.100 -0.136 0.000 1.139 154 T CB 0.871 69.674 68.868 -0.109 0.000 0.920 154 T HN 0.058 nan 8.240 nan 0.000 0.537 155 P HA 0.184 nan 4.420 nan 0.000 0.266 155 P C -0.598 176.648 177.300 -0.090 0.000 1.195 155 P CA -0.234 62.806 63.100 -0.100 0.000 0.768 155 P CB 0.522 32.142 31.700 -0.135 0.000 0.838 156 R N 1.850 122.300 120.500 -0.084 0.000 2.451 156 R HA 0.453 4.850 4.340 0.095 0.000 0.307 156 R C 1.157 177.407 176.300 -0.083 0.000 0.965 156 R CA -0.609 55.454 56.100 -0.062 0.000 0.865 156 R CB 1.789 32.076 30.300 -0.021 0.000 1.174 156 R HN 0.436 nan 8.270 nan 0.000 0.455 157 A N 3.101 125.872 122.820 -0.082 0.000 1.917 157 A HA -0.280 4.097 4.320 0.095 0.000 0.219 157 A C 1.869 179.417 177.584 -0.060 0.000 1.182 157 A CA 2.124 54.108 52.037 -0.089 0.000 0.633 157 A CB -0.272 18.688 19.000 -0.067 0.000 0.819 157 A HN 0.869 nan 8.150 nan 0.000 0.448 158 E N 0.340 120.516 120.200 -0.041 0.000 2.150 158 E HA -0.113 4.294 4.350 0.095 0.000 0.193 158 E C 1.712 178.287 176.600 -0.041 0.000 0.985 158 E CA 1.314 57.695 56.400 -0.032 0.000 0.814 158 E CB -0.615 29.069 29.700 -0.026 0.000 0.752 158 E HN 0.572 nan 8.360 nan 0.000 0.466 159 L N 0.387 121.584 121.223 -0.044 0.000 2.109 159 L HA -0.054 4.342 4.340 0.095 0.000 0.207 159 L C 2.435 179.335 176.870 0.051 0.000 1.086 159 L CA 1.431 56.245 54.840 -0.044 0.000 0.760 159 L CB -0.377 41.678 42.059 -0.006 0.000 0.910 159 L HN 0.138 nan 8.230 nan 0.000 0.437 160 K N -0.133 120.277 120.400 0.017 0.000 2.057 160 K HA -0.228 4.149 4.320 0.095 0.000 0.207 160 K C 2.021 178.748 176.600 0.212 0.000 1.049 160 K CA 1.308 57.645 56.287 0.083 0.000 0.931 160 K CB -0.057 32.235 32.500 -0.347 0.000 0.714 160 K HN 0.069 nan 8.250 nan 0.000 0.440 161 E N 1.455 121.706 120.200 0.085 0.000 2.077 161 E HA -0.167 4.240 4.350 0.095 0.000 0.193 161 E C 1.808 178.469 176.600 0.102 0.000 0.989 161 E CA 1.396 57.847 56.400 0.084 0.000 0.800 161 E CB 0.048 29.766 29.700 0.031 0.000 0.746 161 E HN 0.123 nan 8.360 nan 0.000 0.452 162 K N -0.941 119.503 120.400 0.074 0.000 2.063 162 K HA -0.175 4.202 4.320 0.095 0.000 0.208 162 K C 2.079 178.794 176.600 0.191 0.000 1.048 162 K CA 1.388 57.713 56.287 0.062 0.000 0.928 162 K CB -0.345 32.100 32.500 -0.093 0.000 0.713 162 K HN 0.166 nan 8.250 nan 0.000 0.442 163 F N 1.660 121.670 119.950 0.100 0.000 2.113 163 F HA -0.160 4.423 4.527 0.092 0.000 0.297 163 F C 2.094 178.006 175.800 0.187 0.000 1.103 163 F CA 1.749 59.850 58.000 0.168 0.000 1.248 163 F CB -0.681 38.431 39.000 0.186 0.000 0.999 163 F HN -0.021 nan 8.300 nan 0.000 0.475 164 T N 0.624 115.257 114.554 0.131 0.000 2.746 164 T HA -0.163 4.244 4.350 0.095 0.000 0.267 164 T C 2.229 176.904 174.700 -0.042 0.000 1.039 164 T CA 1.410 63.501 62.100 -0.015 0.000 1.142 164 T CB -0.830 68.111 68.868 0.122 0.000 0.866 164 T HN 0.350 nan 8.240 nan 0.000 0.444 165 A N 1.054 123.896 122.820 0.036 0.000 1.902 165 A HA -0.022 4.355 4.320 0.095 0.000 0.217 165 A C 2.011 179.616 177.584 0.036 0.000 1.181 165 A CA 1.337 53.395 52.037 0.034 0.000 0.623 165 A CB -0.944 18.093 19.000 0.061 0.000 0.818 165 A HN 0.485 nan 8.150 nan 0.000 0.443 166 F N 0.543 120.451 119.950 -0.070 0.000 2.102 166 F HA -0.219 4.365 4.527 0.096 0.000 0.298 166 F C 2.411 178.154 175.800 -0.095 0.000 1.105 166 F CA 1.582 59.544 58.000 -0.063 0.000 1.239 166 F CB -0.718 38.275 39.000 -0.012 0.000 0.991 166 F HN 0.298 nan 8.300 nan 0.000 0.474 167 C N 1.134 120.243 119.300 -0.318 0.000 2.429 167 C HA -0.143 4.373 4.460 0.095 0.000 0.277 167 C C 2.710 177.632 174.990 -0.113 0.000 1.262 167 C CA 1.160 59.996 59.018 -0.303 0.000 1.733 167 C CB -1.098 26.324 27.740 -0.530 0.000 2.010 167 C HN 0.442 nan 8.230 nan 0.000 0.483 168 K N 1.251 121.572 120.400 -0.131 0.000 2.057 168 K HA -0.116 4.260 4.320 0.095 0.000 0.207 168 K C 2.225 178.744 176.600 -0.135 0.000 1.049 168 K CA 1.615 57.846 56.287 -0.092 0.000 0.931 168 K CB -0.351 32.111 32.500 -0.063 0.000 0.714 168 K HN 0.486 nan 8.250 nan 0.000 0.440 169 A N 1.176 123.890 122.820 -0.177 0.000 2.019 169 A HA -0.141 4.236 4.320 0.095 0.000 0.219 169 A C 1.773 179.188 177.584 -0.282 0.000 1.164 169 A CA 1.205 53.126 52.037 -0.194 0.000 0.644 169 A CB -0.099 18.806 19.000 -0.159 0.000 0.805 169 A HN 0.187 nan 8.150 nan 0.000 0.449 170 Q N -1.344 118.220 119.800 -0.393 0.000 2.320 170 Q HA 0.200 4.597 4.340 0.095 0.000 0.201 170 Q C 1.118 176.850 176.000 -0.447 0.000 0.910 170 Q CA 0.675 56.205 55.803 -0.455 0.000 0.946 170 Q CB 0.135 28.539 28.738 -0.556 0.000 1.062 170 Q HN 0.941 nan 8.270 nan 0.000 0.503 171 G N 0.622 109.232 108.800 -0.318 0.000 2.157 171 G HA2 -0.266 3.751 3.960 0.095 0.000 0.248 171 G HA3 -0.266 3.751 3.960 0.095 0.000 0.248 171 G C -0.147 174.556 174.900 -0.328 0.000 0.979 171 G CA -0.270 44.647 45.100 -0.304 0.000 0.650 171 G HN 0.276 nan 8.290 nan 0.000 0.529 172 F N 2.296 122.151 119.950 -0.158 0.000 2.471 172 F HA 0.481 5.058 4.527 0.083 0.000 0.353 172 F C 1.660 177.392 175.800 -0.114 0.000 1.113 172 F CA 0.423 58.344 58.000 -0.133 0.000 1.262 172 F CB 0.776 39.677 39.000 -0.165 0.000 1.146 172 F HN 0.188 nan 8.300 nan 0.000 0.578 173 T N -0.855 113.756 114.554 0.095 0.000 2.868 173 T HA 0.136 4.543 4.350 0.095 0.000 0.292 173 T C 1.028 175.748 174.700 0.033 0.000 1.028 173 T CA -0.685 61.438 62.100 0.037 0.000 1.059 173 T CB 0.894 69.777 68.868 0.025 0.000 0.991 173 T HN 0.717 nan 8.240 nan 0.000 0.531 174 E N 0.725 120.932 120.200 0.012 0.000 2.085 174 E HA -0.187 4.220 4.350 0.095 0.000 0.194 174 E C 1.465 178.068 176.600 0.005 0.000 0.994 174 E CA 1.500 57.904 56.400 0.006 0.000 0.801 174 E CB -0.103 29.604 29.700 0.012 0.000 0.743 174 E HN 0.669 nan 8.360 nan 0.000 0.453 175 D N -0.272 120.135 120.400 0.012 0.000 2.310 175 D HA -0.093 4.604 4.640 0.095 0.000 0.212 175 D C 1.808 178.109 176.300 0.001 0.000 0.965 175 D CA 1.329 55.336 54.000 0.011 0.000 0.879 175 D CB -0.152 40.657 40.800 0.015 0.000 0.921 175 D HN 0.275 nan 8.370 nan 0.000 0.510 176 T N -2.196 112.359 114.554 0.002 0.000 3.086 176 T HA 0.211 4.618 4.350 0.095 0.000 0.250 176 T C 0.868 175.509 174.700 -0.098 0.000 1.074 176 T CA -0.276 61.815 62.100 -0.014 0.000 0.988 176 T CB -0.104 68.797 68.868 0.055 0.000 0.988 176 T HN -0.030 nan 8.240 nan 0.000 0.530 177 I N 3.293 123.794 120.570 -0.116 0.000 2.291 177 I HA 0.468 4.695 4.170 0.095 0.000 0.290 177 I C -0.269 175.717 176.117 -0.218 0.000 1.050 177 I CA -1.119 60.055 61.300 -0.211 0.000 1.245 177 I CB 1.202 39.074 38.000 -0.214 0.000 1.405 177 I HN 0.108 nan 8.210 nan 0.000 0.478 178 V N 2.822 122.559 119.914 -0.295 0.000 2.914 178 V HA 0.601 4.778 4.120 0.095 0.000 0.314 178 V C -0.996 174.793 176.094 -0.508 0.000 1.084 178 V CA -0.861 61.276 62.300 -0.272 0.000 0.963 178 V CB 2.071 33.827 31.823 -0.113 0.000 1.025 178 V HN 0.384 nan 8.190 nan 0.000 0.432 179 F N 3.107 123.067 119.950 0.017 0.000 2.361 179 F HA 0.646 5.234 4.527 0.102 0.000 0.364 179 F C 0.254 176.031 175.800 -0.038 0.000 1.117 179 F CA -0.640 57.347 58.000 -0.022 0.000 1.071 179 F CB 1.411 40.405 39.000 -0.009 0.000 1.188 179 F HN 0.368 nan 8.300 nan 0.000 0.464 180 L N 6.011 127.258 121.223 0.041 0.000 2.456 180 L HA 0.190 4.587 4.340 0.095 0.000 0.272 180 L C -1.932 174.957 176.870 0.031 0.000 1.189 180 L CA -1.869 52.971 54.840 0.000 0.000 0.846 180 L CB 0.036 42.065 42.059 -0.051 0.000 1.111 180 L HN 0.331 nan 8.230 nan 0.000 0.475 181 P HA 0.059 nan 4.420 nan 0.000 0.271 181 P C -1.249 176.069 177.300 0.030 0.000 1.220 181 P CA -0.115 63.000 63.100 0.024 0.000 0.768 181 P CB 0.727 32.437 31.700 0.016 0.000 0.848 182 Q N 0.749 120.567 119.800 0.029 0.000 2.306 182 Q HA 0.524 4.921 4.340 0.095 0.000 0.265 182 Q C -0.145 175.876 176.000 0.036 0.000 1.022 182 Q CA -0.660 55.169 55.803 0.043 0.000 0.853 182 Q CB 2.271 31.028 28.738 0.031 0.000 1.327 182 Q HN 0.342 nan 8.270 nan 0.000 0.449 183 T N -0.221 114.368 114.554 0.059 0.000 2.885 183 T HA 0.194 4.601 4.350 0.095 0.000 0.285 183 T C -0.266 174.465 174.700 0.050 0.000 1.019 183 T CA -0.577 61.551 62.100 0.048 0.000 1.010 183 T CB 0.865 69.767 68.868 0.057 0.000 1.022 183 T HN 0.415 nan 8.240 nan 0.000 0.466 184 D N 2.212 122.630 120.400 0.029 0.000 2.339 184 D HA 0.181 4.878 4.640 0.095 0.000 0.217 184 D C 0.460 176.782 176.300 0.037 0.000 1.050 184 D CA 0.403 54.419 54.000 0.028 0.000 0.856 184 D CB 0.449 41.252 40.800 0.004 0.000 0.922 184 D HN 0.488 nan 8.370 nan 0.000 0.518 185 K N -0.802 119.620 120.400 0.036 0.000 2.102 185 K HA 0.282 4.659 4.320 0.095 0.000 0.244 185 K C 0.744 177.364 176.600 0.033 0.000 1.021 185 K CA -0.453 55.849 56.287 0.026 0.000 0.913 185 K CB 1.321 33.830 32.500 0.015 0.000 1.062 185 K HN -0.074 nan 8.250 nan 0.000 0.485 186 c N -0.180 118.428 118.600 0.014 0.000 4.497 186 c HA -0.106 4.521 4.570 0.095 0.000 0.268 186 c C 1.367 175.467 174.090 0.017 0.000 1.343 186 c CA 0.119 56.450 56.329 0.003 0.000 1.742 186 c CB -2.367 40.139 42.510 -0.006 0.000 1.450 186 c HN 0.879 nan 8.230 nan 0.000 0.733 187 M N 1.630 121.249 119.600 0.033 0.000 2.562 187 M HA 0.044 4.581 4.480 0.095 0.000 0.257 187 M C 1.477 177.791 176.300 0.024 0.000 1.099 187 M CA 1.712 57.042 55.300 0.050 0.000 1.099 187 M CB -0.291 32.356 32.600 0.079 0.000 1.427 187 M HN 0.715 nan 8.290 nan 0.000 0.489 188 T N 0.000 114.559 114.554 0.009 0.000 3.816 188 T HA 0.000 4.407 4.350 0.095 0.000 0.228 188 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 188 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 188 T HN 0.000 nan 8.240 nan 0.000 0.658