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 2xjq_1_A DATA FIRST_RESID 14 DATA SEQUENCE GLVPRGSHMS GATEACLPAG QRKSGMNINF YQYSLKDSST YSNAAYMAYG DATA SEQUENCE YASKTKLGSV GGQTDISIDY NIPcVSSSGT FPcPQEDSYG NWGcKGMGAc DATA SEQUENCE SNSQGIAYWS TDLFGFYTTP TNVTLEMTGY FLPPQTGSYT FSFATVDDSA DATA SEQUENCE ILSVGGSIAF ECcAQEQPPI TSTNFTINGI KPWDGSLPDN ITGTVYMYAG DATA SEQUENCE YYYPLKVVYS NAVSWGTLPI SVELPDGTTV SDNFEGYVYS FDDDLSQSNc DATA SEQUENCE TIPDPSIH 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.902 174.900 0.004 0.000 0.946 14 G CA 0.000 45.103 45.100 0.005 0.000 0.502 15 L N 0.389 121.612 121.223 0.001 0.000 2.131 15 L HA 0.195 4.534 4.340 -0.000 0.000 0.210 15 L C 1.275 178.144 176.870 -0.001 0.000 1.092 15 L CA 2.109 56.949 54.840 -0.000 0.000 0.759 15 L CB -0.149 41.908 42.059 -0.003 0.000 0.903 15 L HN 0.832 nan 8.230 nan 0.000 0.435 16 V N -4.501 115.411 119.914 -0.004 0.000 3.001 16 V HA 0.644 4.763 4.120 -0.000 0.000 0.314 16 V C -2.423 173.666 176.094 -0.009 0.000 1.099 16 V CA -1.869 60.425 62.300 -0.009 0.000 0.989 16 V CB 0.552 32.365 31.823 -0.016 0.000 1.040 16 V HN -0.022 nan 8.190 nan 0.000 0.434 17 P HA 0.384 nan 4.420 nan 0.000 0.269 17 P C 0.730 178.010 177.300 -0.034 0.000 1.209 17 P CA 0.123 63.212 63.100 -0.018 0.000 0.776 17 P CB 0.779 32.467 31.700 -0.019 0.000 0.876 18 R N 1.511 121.986 120.500 -0.041 0.000 2.148 18 R HA 0.267 4.607 4.340 -0.000 0.000 0.223 18 R C 1.305 177.558 176.300 -0.079 0.000 1.088 18 R CA 1.146 57.217 56.100 -0.049 0.000 0.985 18 R CB -1.407 28.866 30.300 -0.044 0.000 0.880 18 R HN 1.075 nan 8.270 nan 0.000 0.451 19 G N -1.075 107.659 108.800 -0.109 0.000 2.712 19 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 19 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 19 G C -0.203 174.571 174.900 -0.208 0.000 1.181 19 G CA -0.284 44.740 45.100 -0.127 0.000 0.762 19 G HN 0.802 nan 8.290 nan 0.000 0.641 20 S N 2.093 117.689 115.700 -0.173 0.000 2.558 20 S HA 0.250 4.720 4.470 -0.000 0.000 0.288 20 S C 0.753 175.238 174.600 -0.191 0.000 1.318 20 S CA -0.401 57.671 58.200 -0.214 0.000 1.056 20 S CB 0.186 63.342 63.200 -0.074 0.000 0.853 20 S HN 0.574 nan 8.310 nan 0.000 0.505 21 H N 1.307 120.369 119.070 -0.013 0.000 2.928 21 H HA 0.106 4.662 4.556 -0.001 0.000 0.338 21 H C 1.298 176.622 175.328 -0.007 0.000 1.047 21 H CA 0.871 56.912 56.048 -0.011 0.000 1.435 21 H CB -0.223 29.531 29.762 -0.013 0.000 1.428 21 H HN 0.908 nan 8.280 nan 0.000 0.590 22 M N 1.437 121.107 119.600 0.117 0.000 2.206 22 M HA -0.270 4.210 4.480 -0.000 0.000 0.197 22 M C 1.062 177.383 176.300 0.036 0.000 0.375 22 M CA 1.353 56.689 55.300 0.061 0.000 0.410 22 M CB -3.076 29.557 32.600 0.054 0.000 1.204 22 M HN 1.225 nan 8.290 nan 0.000 0.932 23 S N -3.681 112.032 115.700 0.021 0.000 3.549 23 S HA -0.012 4.458 4.470 -0.000 0.000 0.366 23 S C 1.641 176.249 174.600 0.014 0.000 1.012 23 S CA 1.098 59.302 58.200 0.006 0.000 1.141 23 S CB -2.457 60.744 63.200 0.002 0.000 0.910 23 S HN 2.687 nan 8.310 nan 0.000 0.471 24 G N 0.055 108.868 108.800 0.023 0.000 2.813 24 G HA2 0.442 4.402 3.960 -0.000 0.000 0.209 24 G HA3 0.442 4.402 3.960 -0.000 0.000 0.209 24 G C 0.571 175.501 174.900 0.050 0.000 1.150 24 G CA 0.242 45.363 45.100 0.035 0.000 0.785 24 G HN 1.416 nan 8.290 nan 0.000 0.535 25 A N 0.412 123.263 122.820 0.052 0.000 2.462 25 A HA 0.507 4.827 4.320 -0.000 0.000 0.243 25 A C 0.709 178.365 177.584 0.119 0.000 1.076 25 A CA 0.021 52.127 52.037 0.116 0.000 0.773 25 A CB 0.138 19.204 19.000 0.111 0.000 1.010 25 A HN 0.137 nan 8.150 nan 0.000 0.493 26 T N 3.003 117.674 114.554 0.195 0.000 2.888 26 T HA 0.174 4.523 4.350 -0.000 0.000 0.301 26 T C 0.234 175.039 174.700 0.176 0.000 1.001 26 T CA 0.202 62.422 62.100 0.200 0.000 1.147 26 T CB 0.097 69.130 68.868 0.274 0.000 0.931 26 T HN 0.657 nan 8.240 nan 0.000 0.541 27 E N 1.296 121.534 120.200 0.062 0.000 2.373 27 E HA 0.486 4.836 4.350 -0.000 0.000 0.267 27 E C 0.049 176.565 176.600 -0.140 0.000 1.032 27 E CA -0.496 55.878 56.400 -0.042 0.000 0.889 27 E CB 0.927 30.598 29.700 -0.048 0.000 0.984 27 E HN 0.684 nan 8.360 nan 0.000 0.425 28 A N 1.968 124.610 122.820 -0.296 0.000 2.539 28 A HA 0.796 5.116 4.320 -0.000 0.000 0.272 28 A C -0.805 176.662 177.584 -0.195 0.000 1.286 28 A CA -0.480 51.273 52.037 -0.473 0.000 0.792 28 A CB 1.097 19.456 19.000 -1.068 0.000 1.355 28 A HN 0.858 nan 8.150 nan 0.000 0.472 29 C N -2.138 117.115 119.300 -0.078 0.000 3.321 29 C HA 0.777 5.237 4.460 -0.000 0.000 0.329 29 C C -1.249 173.750 174.990 0.016 0.000 1.394 29 C CA -0.761 58.246 59.018 -0.017 0.000 1.291 29 C CB 0.258 28.010 27.740 0.020 0.000 1.606 29 C HN 0.772 nan 8.230 nan 0.000 0.463 30 L N 1.358 122.530 121.223 -0.085 0.000 2.488 30 L HA 0.397 4.737 4.340 -0.000 0.000 0.250 30 L C -2.534 174.143 176.870 -0.320 0.000 1.280 30 L CA -1.317 53.447 54.840 -0.127 0.000 0.929 30 L CB 1.141 43.149 42.059 -0.086 0.000 1.200 30 L HN 0.490 nan 8.230 nan 0.000 0.495 31 P HA 0.061 nan 4.420 nan 0.000 0.268 31 P C 0.357 177.249 177.300 -0.680 0.000 1.204 31 P CA 0.057 62.636 63.100 -0.868 0.000 0.768 31 P CB 1.378 31.969 31.700 -1.847 0.000 0.842 32 A N 3.276 125.872 122.820 -0.372 0.000 2.308 32 A HA 0.338 4.657 4.320 -0.000 0.000 0.217 32 A C 1.233 178.758 177.584 -0.098 0.000 1.216 32 A CA 0.659 52.582 52.037 -0.190 0.000 0.864 32 A CB -0.597 18.334 19.000 -0.115 0.000 0.902 32 A HN 0.599 nan 8.150 nan 0.000 0.499 33 G N -0.889 107.865 108.800 -0.076 0.000 2.535 33 G HA2 0.395 4.355 3.960 -0.000 0.000 0.282 33 G HA3 0.395 4.355 3.960 -0.000 0.000 0.282 33 G C -0.122 174.893 174.900 0.191 0.000 1.350 33 G CA -0.402 44.742 45.100 0.073 0.000 1.039 33 G HN 0.265 nan 8.290 nan 0.000 0.509 34 Q N -0.129 119.749 119.800 0.130 0.000 2.281 34 Q HA 0.179 4.519 4.340 -0.000 0.000 0.267 34 Q C 0.564 176.523 176.000 -0.070 0.000 1.053 34 Q CA 0.038 55.869 55.803 0.047 0.000 0.905 34 Q CB 0.289 29.034 28.738 0.011 0.000 1.195 34 Q HN 0.434 nan 8.270 nan 0.000 0.398 35 R N 3.662 124.038 120.500 -0.207 0.000 2.438 35 R HA 0.252 4.592 4.340 -0.000 0.000 0.287 35 R C -0.730 175.369 176.300 -0.336 0.000 1.077 35 R CA -0.104 55.587 56.100 -0.681 0.000 1.034 35 R CB 0.560 30.515 30.300 -0.575 0.000 0.993 35 R HN 0.569 nan 8.270 nan 0.000 0.459 36 K N 1.473 121.681 120.400 -0.321 0.000 2.316 36 K HA 0.176 4.495 4.320 -0.000 0.000 0.251 36 K C -0.819 175.816 176.600 0.058 0.000 0.934 36 K CA -0.537 55.701 56.287 -0.083 0.000 0.802 36 K CB 2.180 34.632 32.500 -0.080 0.000 1.171 36 K HN 0.442 nan 8.250 nan 0.000 0.426 37 S N 1.486 117.238 115.700 0.086 0.000 2.549 37 S HA 0.521 4.991 4.470 -0.000 0.000 0.279 37 S C 0.151 174.724 174.600 -0.045 0.000 1.321 37 S CA 0.944 59.157 58.200 0.021 0.000 1.054 37 S CB 0.010 63.225 63.200 0.023 0.000 0.899 37 S HN 0.834 nan 8.310 nan 0.000 0.497 38 G N 4.054 112.778 108.800 -0.127 0.000 2.661 38 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.685 38 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.685 38 G C -0.825 174.069 174.900 -0.011 0.000 1.298 38 G CA -0.590 44.480 45.100 -0.050 0.000 0.855 38 G HN 0.698 nan 8.290 nan 0.000 0.560 39 M N 1.039 120.629 119.600 -0.016 0.000 2.409 39 M HA 0.344 4.824 4.480 -0.000 0.000 0.329 39 M C 0.613 176.854 176.300 -0.099 0.000 1.180 39 M CA -0.903 54.373 55.300 -0.040 0.000 1.053 39 M CB 1.396 33.947 32.600 -0.081 0.000 1.586 39 M HN 0.724 nan 8.290 nan 0.000 0.461 40 N N 2.287 120.920 118.700 -0.112 0.000 2.518 40 N HA 0.340 5.079 4.740 -0.000 0.000 0.283 40 N C -1.627 173.724 175.510 -0.264 0.000 1.119 40 N CA -0.250 52.708 53.050 -0.154 0.000 0.983 40 N CB 0.963 39.377 38.487 -0.122 0.000 1.139 40 N HN 0.421 nan 8.380 nan 0.000 0.465 41 I N 2.724 123.089 120.570 -0.341 0.000 2.410 41 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 41 I C -0.472 175.366 176.117 -0.465 0.000 1.009 41 I CA -0.786 60.189 61.300 -0.541 0.000 1.111 41 I CB 0.983 38.463 38.000 -0.867 0.000 1.262 41 I HN 0.396 nan 8.210 nan 0.000 0.443 42 N N 5.949 124.391 118.700 -0.429 0.000 2.430 42 N HA 0.549 5.289 4.740 -0.000 0.000 0.292 42 N C -1.076 174.114 175.510 -0.532 0.000 1.051 42 N CA -0.214 52.619 53.050 -0.363 0.000 0.917 42 N CB 1.772 40.179 38.487 -0.135 0.000 1.164 42 N HN 0.258 nan 8.380 nan 0.000 0.484 43 F N 1.662 121.318 119.950 -0.490 0.000 2.495 43 F HA 0.447 4.974 4.527 -0.000 0.000 0.327 43 F C -0.321 175.220 175.800 -0.431 0.000 1.103 43 F CA -0.685 57.129 58.000 -0.310 0.000 0.949 43 F CB 1.122 39.955 39.000 -0.278 0.000 1.142 43 F HN 0.317 nan 8.300 nan 0.000 0.457 44 Y N 0.725 121.162 120.300 0.227 0.000 2.536 44 Y HA 0.302 4.852 4.550 -0.000 0.000 0.347 44 Y C -0.123 175.915 175.900 0.230 0.000 1.000 44 Y CA -1.222 57.007 58.100 0.215 0.000 1.051 44 Y CB 1.398 39.997 38.460 0.231 0.000 1.259 44 Y HN 0.411 nan 8.280 nan 0.000 0.468 45 Q N 2.176 122.187 119.800 0.351 0.000 2.361 45 Q HA 0.050 4.389 4.340 -0.000 0.000 0.276 45 Q C -1.882 174.299 176.000 0.301 0.000 1.022 45 Q CA 0.427 56.379 55.803 0.248 0.000 0.898 45 Q CB 0.563 29.401 28.738 0.166 0.000 1.246 45 Q HN 0.828 nan 8.270 nan 0.000 0.410 46 Y N 1.048 121.399 120.300 0.086 0.000 2.479 46 Y HA 0.253 4.803 4.550 -0.001 0.000 0.338 46 Y C -0.908 174.962 175.900 -0.049 0.000 1.055 46 Y CA -0.545 57.571 58.100 0.027 0.000 1.023 46 Y CB 1.859 40.345 38.460 0.044 0.000 1.287 46 Y HN 0.577 nan 8.280 nan 0.000 0.447 47 S N 5.490 120.840 115.700 -0.583 0.000 2.548 47 S HA 0.251 4.720 4.470 -0.000 0.000 0.277 47 S C -0.687 173.788 174.600 -0.209 0.000 1.315 47 S CA -0.578 57.416 58.200 -0.344 0.000 1.050 47 S CB 0.674 63.638 63.200 -0.394 0.000 0.918 47 S HN 0.646 nan 8.310 nan 0.000 0.497 48 L N 4.151 125.305 121.223 -0.116 0.000 2.540 48 L HA 0.075 4.415 4.340 -0.000 0.000 0.276 48 L C 0.795 177.614 176.870 -0.085 0.000 1.212 48 L CA 1.036 55.831 54.840 -0.075 0.000 0.893 48 L CB -0.369 41.636 42.059 -0.091 0.000 1.138 48 L HN 0.832 nan 8.230 nan 0.000 0.491 49 K N 1.255 121.627 120.400 -0.048 0.000 3.341 49 K HA -0.224 4.096 4.320 -0.000 0.000 0.305 49 K C -0.216 176.320 176.600 -0.107 0.000 1.270 49 K CA 1.157 57.412 56.287 -0.054 0.000 0.897 49 K CB -1.176 31.294 32.500 -0.049 0.000 1.264 49 K HN 0.804 nan 8.250 nan 0.000 0.468 50 D N 1.150 121.446 120.400 -0.174 0.000 2.402 50 D HA 0.087 4.726 4.640 -0.000 0.000 0.235 50 D C 0.718 176.801 176.300 -0.361 0.000 1.226 50 D CA 0.208 54.033 54.000 -0.292 0.000 0.918 50 D CB 0.624 41.101 40.800 -0.539 0.000 1.043 50 D HN 0.242 nan 8.370 nan 0.000 0.506 51 S N 1.355 116.898 115.700 -0.261 0.000 2.597 51 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 51 S C 1.212 175.714 174.600 -0.163 0.000 0.955 51 S CA -0.288 57.774 58.200 -0.231 0.000 0.933 51 S CB 0.436 63.633 63.200 -0.005 0.000 0.788 51 S HN 0.201 nan 8.310 nan 0.000 0.488 52 S N 1.414 116.982 115.700 -0.220 0.000 2.591 52 S HA 0.062 4.532 4.470 -0.000 0.000 0.235 52 S C 1.847 176.377 174.600 -0.116 0.000 1.074 52 S CA 0.701 58.835 58.200 -0.111 0.000 0.925 52 S CB -0.638 62.497 63.200 -0.108 0.000 0.818 52 S HN 0.581 nan 8.310 nan 0.000 0.535 53 T N 2.473 116.881 114.554 -0.243 0.000 2.699 53 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 53 T C 1.511 176.074 174.700 -0.227 0.000 1.036 53 T CA 1.726 63.641 62.100 -0.309 0.000 1.147 53 T CB -0.629 67.920 68.868 -0.531 0.000 0.862 53 T HN 0.774 nan 8.240 nan 0.000 0.446 54 Y N 1.166 121.389 120.300 -0.129 0.000 2.502 54 Y HA 0.350 4.900 4.550 -0.001 0.000 0.295 54 Y C 2.077 177.962 175.900 -0.025 0.000 1.193 54 Y CA 0.009 58.051 58.100 -0.097 0.000 1.295 54 Y CB -0.408 37.905 38.460 -0.245 0.000 1.059 54 Y HN 0.210 nan 8.280 nan 0.000 0.514 55 S N -0.718 115.164 115.700 0.303 0.000 2.575 55 S HA -0.015 4.455 4.470 -0.000 0.000 0.215 55 S C 0.337 175.010 174.600 0.122 0.000 0.966 55 S CA -0.553 57.751 58.200 0.174 0.000 0.911 55 S CB -0.296 62.992 63.200 0.148 0.000 0.780 55 S HN 0.503 nan 8.310 nan 0.000 0.514 56 N N 1.000 119.785 118.700 0.143 0.000 2.426 56 N HA 0.429 5.169 4.740 -0.000 0.000 0.275 56 N C 1.066 176.682 175.510 0.177 0.000 1.019 56 N CA 0.427 53.560 53.050 0.139 0.000 0.941 56 N CB 1.691 40.252 38.487 0.124 0.000 1.123 56 N HN 0.190 nan 8.380 nan 0.000 0.486 57 A N 4.195 127.123 122.820 0.180 0.000 1.908 57 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 57 A C 2.090 179.807 177.584 0.222 0.000 1.181 57 A CA 2.041 54.248 52.037 0.284 0.000 0.627 57 A CB -0.786 18.402 19.000 0.314 0.000 0.818 57 A HN 0.797 nan 8.150 nan 0.000 0.445 58 A N -1.424 121.438 122.820 0.069 0.000 1.877 58 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 58 A C 2.154 179.460 177.584 -0.462 0.000 1.186 58 A CA 1.742 53.644 52.037 -0.225 0.000 0.620 58 A CB -0.889 18.006 19.000 -0.175 0.000 0.822 58 A HN 0.776 nan 8.150 nan 0.000 0.443 59 Y N -0.082 120.086 120.300 -0.219 0.000 2.128 59 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 59 Y C 2.270 178.176 175.900 0.010 0.000 1.154 59 Y CA 2.305 60.325 58.100 -0.134 0.000 1.149 59 Y CB -0.181 38.277 38.460 -0.004 0.000 0.976 59 Y HN 0.221 nan 8.280 nan 0.000 0.505 60 M N -0.340 119.278 119.600 0.031 0.000 2.319 60 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 60 M C 2.334 178.712 176.300 0.130 0.000 1.068 60 M CA 1.283 56.587 55.300 0.006 0.000 1.118 60 M CB -1.564 31.016 32.600 -0.033 0.000 1.395 60 M HN 0.483 nan 8.290 nan 0.000 0.435 61 A N -0.602 122.358 122.820 0.235 0.000 1.930 61 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 61 A C 1.557 179.349 177.584 0.347 0.000 1.176 61 A CA 1.670 53.951 52.037 0.406 0.000 0.632 61 A CB -0.288 18.989 19.000 0.462 0.000 0.819 61 A HN 0.620 nan 8.150 nan 0.000 0.445 62 Y N -5.587 114.666 120.300 -0.078 0.000 2.493 62 Y HA 0.336 4.886 4.550 -0.000 0.000 0.295 62 Y C 1.689 177.156 175.900 -0.722 0.000 0.999 62 Y CA 0.002 57.816 58.100 -0.476 0.000 1.010 62 Y CB -0.502 37.819 38.460 -0.232 0.000 1.402 62 Y HN 0.014 nan 8.280 nan 0.000 0.586 63 G N 1.615 109.902 108.800 -0.856 0.000 2.470 63 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 63 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 63 G C 1.272 175.844 174.900 -0.546 0.000 1.121 63 G CA 1.356 46.130 45.100 -0.544 0.000 0.766 63 G HN 0.736 nan 8.290 nan 0.000 0.553 64 Y N 0.122 119.896 120.300 -0.877 0.000 2.241 64 Y HA 0.090 4.640 4.550 -0.000 0.000 0.286 64 Y C 2.554 178.079 175.900 -0.624 0.000 1.166 64 Y CA 0.489 58.110 58.100 -0.799 0.000 1.203 64 Y CB -0.821 37.114 38.460 -0.874 0.000 0.977 64 Y HN 0.151 nan 8.280 nan 0.000 0.529 65 A N -0.131 122.029 122.820 -1.101 0.000 2.235 65 A HA 0.028 4.348 4.320 -0.000 0.000 0.208 65 A C 2.074 179.497 177.584 -0.268 0.000 1.172 65 A CA 0.941 52.453 52.037 -0.874 0.000 0.786 65 A CB -0.768 17.784 19.000 -0.747 0.000 0.804 65 A HN 0.464 nan 8.150 nan 0.000 0.479 66 S N 0.011 115.599 115.700 -0.188 0.000 2.527 66 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 66 S C 0.822 175.453 174.600 0.053 0.000 0.985 66 S CA 0.310 58.492 58.200 -0.030 0.000 0.921 66 S CB 0.054 63.245 63.200 -0.015 0.000 0.772 66 S HN 0.416 nan 8.310 nan 0.000 0.529 67 K N 1.943 122.402 120.400 0.099 0.000 2.098 67 K HA 0.324 4.643 4.320 -0.000 0.000 0.244 67 K C 0.210 176.964 176.600 0.257 0.000 1.014 67 K CA -0.234 56.160 56.287 0.178 0.000 0.917 67 K CB -0.206 32.436 32.500 0.237 0.000 1.072 67 K HN -0.077 nan 8.250 nan 0.000 0.477 68 T N 1.834 116.516 114.554 0.214 0.000 2.902 68 T HA 0.001 4.351 4.350 -0.000 0.000 0.301 68 T C 0.508 175.354 174.700 0.244 0.000 1.012 68 T CA 0.166 62.383 62.100 0.195 0.000 1.151 68 T CB 0.260 69.207 68.868 0.132 0.000 0.946 68 T HN 0.243 nan 8.240 nan 0.000 0.542 69 K N 3.239 123.736 120.400 0.162 0.000 2.297 69 K HA 0.238 4.557 4.320 -0.000 0.000 0.286 69 K C 0.728 177.312 176.600 -0.027 0.000 1.053 69 K CA -0.415 55.820 56.287 -0.087 0.000 0.940 69 K CB 0.339 32.757 32.500 -0.138 0.000 1.019 69 K HN 0.547 nan 8.250 nan 0.000 0.475 70 L N 2.681 123.884 121.223 -0.033 0.000 2.298 70 L HA 0.270 4.609 4.340 -0.000 0.000 0.209 70 L C 1.149 178.120 176.870 0.168 0.000 1.084 70 L CA 0.409 55.324 54.840 0.124 0.000 0.816 70 L CB 0.124 42.325 42.059 0.236 0.000 0.967 70 L HN 0.972 nan 8.230 nan 0.000 0.460 71 G N -0.694 108.070 108.800 -0.061 0.000 2.345 71 G HA2 0.333 4.293 3.960 -0.000 0.000 0.285 71 G HA3 0.333 4.293 3.960 -0.000 0.000 0.285 71 G C -1.527 173.150 174.900 -0.372 0.000 1.297 71 G CA 0.040 45.049 45.100 -0.151 0.000 0.875 71 G HN 0.132 nan 8.290 nan 0.000 0.506 72 S N -2.042 113.444 115.700 -0.358 0.000 2.567 72 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 72 S C -0.907 173.634 174.600 -0.098 0.000 1.152 72 S CA 0.022 58.099 58.200 -0.205 0.000 0.835 72 S CB 1.407 64.528 63.200 -0.131 0.000 1.115 72 S HN 2.363 nan 8.310 nan 0.000 0.459 73 V N -1.254 118.648 119.914 -0.020 0.000 2.925 73 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 73 V C 0.182 176.261 176.094 -0.024 0.000 1.104 73 V CA -0.020 62.307 62.300 0.045 0.000 0.954 73 V CB 1.195 33.120 31.823 0.170 0.000 1.022 73 V HN 1.497 nan 8.190 nan 0.000 0.427 74 G N 0.595 109.395 108.800 0.001 0.000 2.597 74 G HA2 0.671 4.631 3.960 -0.000 0.000 0.317 74 G HA3 0.671 4.631 3.960 -0.000 0.000 0.317 74 G C 0.733 175.635 174.900 0.003 0.000 1.230 74 G CA -0.493 44.595 45.100 -0.020 0.000 0.996 74 G HN 2.373 nan 8.290 nan 0.000 0.490 75 G N -0.916 107.881 108.800 -0.005 0.000 2.198 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 75 G C 0.236 175.156 174.900 0.035 0.000 1.025 75 G CA 0.255 45.364 45.100 0.014 0.000 0.769 75 G HN 0.607 nan 8.290 nan 0.000 0.507 76 Q N 0.259 120.072 119.800 0.023 0.000 2.322 76 Q HA 0.452 4.792 4.340 -0.000 0.000 0.256 76 Q C 1.467 177.522 176.000 0.092 0.000 0.960 76 Q CA 0.569 56.423 55.803 0.085 0.000 0.934 76 Q CB 1.255 30.022 28.738 0.048 0.000 1.200 76 Q HN 0.594 nan 8.270 nan 0.000 0.435 77 T N -2.576 112.056 114.554 0.130 0.000 3.023 77 T HA 0.044 4.393 4.350 -0.000 0.000 0.249 77 T C 0.432 175.265 174.700 0.221 0.000 1.050 77 T CA -0.089 62.098 62.100 0.146 0.000 1.088 77 T CB 0.388 69.320 68.868 0.107 0.000 0.946 77 T HN 0.282 nan 8.240 nan 0.000 0.480 78 D N 1.875 122.406 120.400 0.219 0.000 2.347 78 D HA 0.252 4.892 4.640 -0.000 0.000 0.235 78 D C 0.864 177.327 176.300 0.271 0.000 1.149 78 D CA -0.603 53.530 54.000 0.221 0.000 0.850 78 D CB 0.920 41.807 40.800 0.145 0.000 1.061 78 D HN 0.585 nan 8.370 nan 0.000 0.487 79 I N 0.129 120.846 120.570 0.244 0.000 4.154 79 I HA 0.254 4.423 4.170 -0.000 0.000 0.334 79 I C 0.277 176.479 176.117 0.141 0.000 1.371 79 I CA -0.530 60.928 61.300 0.263 0.000 1.110 79 I CB 0.487 38.525 38.000 0.063 0.000 1.085 79 I HN -0.049 nan 8.210 nan 0.000 0.398 80 S N 2.054 117.799 115.700 0.075 0.000 2.580 80 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 80 S C 0.005 174.529 174.600 -0.127 0.000 1.329 80 S CA -0.157 58.042 58.200 -0.001 0.000 1.036 80 S CB 1.308 64.535 63.200 0.046 0.000 0.919 80 S HN 0.203 nan 8.310 nan 0.000 0.515 81 I N 2.093 122.549 120.570 -0.189 0.000 2.377 81 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 81 I C -0.599 175.440 176.117 -0.130 0.000 0.987 81 I CA -0.278 60.868 61.300 -0.257 0.000 1.185 81 I CB 1.651 39.354 38.000 -0.495 0.000 1.341 81 I HN 0.494 nan 8.210 nan 0.000 0.455 82 D N 5.332 125.699 120.400 -0.055 0.000 2.527 82 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 82 D C -1.533 174.822 176.300 0.092 0.000 1.285 82 D CA -0.289 53.725 54.000 0.024 0.000 0.886 82 D CB 0.472 41.279 40.800 0.012 0.000 1.402 82 D HN 0.289 nan 8.370 nan 0.000 0.528 83 Y N 2.578 122.896 120.300 0.031 0.000 2.335 83 Y HA 0.599 5.149 4.550 -0.000 0.000 0.339 83 Y C -1.054 174.914 175.900 0.113 0.000 0.987 83 Y CA -0.723 57.403 58.100 0.042 0.000 1.140 83 Y CB 0.728 39.202 38.460 0.023 0.000 1.173 83 Y HN 0.085 nan 8.280 nan 0.000 0.486 84 N N 7.488 125.749 118.700 -0.732 0.000 2.372 84 N HA 0.311 5.051 4.740 -0.000 0.000 0.285 84 N C -0.488 174.430 175.510 -0.986 0.000 1.008 84 N CA -0.560 52.180 53.050 -0.517 0.000 0.880 84 N CB 1.818 40.287 38.487 -0.030 0.000 1.239 84 N HN 0.812 nan 8.380 nan 0.000 0.484 85 I N -0.672 119.238 120.570 -1.100 0.000 2.938 85 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 85 I C -2.169 173.675 176.117 -0.454 0.000 1.182 85 I CA -1.606 59.188 61.300 -0.843 0.000 1.388 85 I CB 0.046 37.489 38.000 -0.930 0.000 1.390 85 I HN 0.196 nan 8.210 nan 0.000 0.600 86 P HA 0.078 nan 4.420 nan 0.000 0.271 86 P C -0.997 176.287 177.300 -0.026 0.000 1.218 86 P CA -0.487 62.471 63.100 -0.235 0.000 0.780 86 P CB 0.659 32.169 31.700 -0.316 0.000 0.901 87 c N 4.286 122.896 118.600 0.017 0.000 2.271 87 c HA 0.362 4.932 4.570 -0.000 0.000 0.323 87 c C -0.173 173.863 174.090 -0.089 0.000 1.245 87 c CA -0.519 55.745 56.329 -0.109 0.000 1.548 87 c CB -0.783 41.597 42.510 -0.216 0.000 2.214 87 c HN 0.316 nan 8.230 nan 0.000 0.477 88 V N 7.683 127.542 119.914 -0.092 0.000 2.370 88 V HA 0.349 4.469 4.120 -0.000 0.000 0.257 88 V C 0.753 176.797 176.094 -0.083 0.000 1.064 88 V CA 0.458 62.723 62.300 -0.058 0.000 0.975 88 V CB 0.211 32.028 31.823 -0.011 0.000 1.067 88 V HN 1.017 nan 8.190 nan 0.000 0.485 89 S N 2.961 118.640 115.700 -0.037 0.000 2.726 89 S HA 0.397 4.867 4.470 -0.000 0.000 0.308 89 S C 1.334 175.939 174.600 0.008 0.000 1.115 89 S CA 0.031 58.215 58.200 -0.027 0.000 0.965 89 S CB 1.823 65.037 63.200 0.022 0.000 1.145 89 S HN 0.773 nan 8.310 nan 0.000 0.532 90 S N 0.772 116.474 115.700 0.003 0.000 2.419 90 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 90 S C 1.615 176.242 174.600 0.046 0.000 1.019 90 S CA 1.299 59.508 58.200 0.014 0.000 0.982 90 S CB -1.061 62.142 63.200 0.005 0.000 0.789 90 S HN 1.243 nan 8.310 nan 0.000 0.490 91 S N 0.155 115.909 115.700 0.091 0.000 2.556 91 S HA 0.592 5.061 4.470 -0.000 0.000 0.216 91 S C 0.895 175.657 174.600 0.270 0.000 0.970 91 S CA 0.058 58.347 58.200 0.149 0.000 0.912 91 S CB -0.125 63.146 63.200 0.119 0.000 0.790 91 S HN 1.366 nan 8.310 nan 0.000 0.504 92 G N 0.030 108.939 108.800 0.181 0.000 2.331 92 G HA2 0.175 4.135 3.960 -0.000 0.000 0.402 92 G HA3 0.175 4.135 3.960 -0.000 0.000 0.402 92 G C -1.066 173.749 174.900 -0.142 0.000 1.275 92 G CA -0.576 44.520 45.100 -0.007 0.000 1.003 92 G HN 0.276 nan 8.290 nan 0.000 0.500 93 T N 0.990 115.255 114.554 -0.480 0.000 2.758 93 T HA 0.698 5.047 4.350 -0.000 0.000 0.285 93 T C -0.965 173.331 174.700 -0.673 0.000 0.981 93 T CA 0.163 62.043 62.100 -0.366 0.000 0.965 93 T CB 0.441 69.178 68.868 -0.217 0.000 0.927 93 T HN 0.486 nan 8.240 nan 0.000 0.448 94 F N 3.575 123.507 119.950 -0.029 0.000 2.599 94 F HA 0.498 5.025 4.527 -0.001 0.000 0.311 94 F C -2.256 173.530 175.800 -0.023 0.000 1.076 94 F CA -2.668 55.321 58.000 -0.018 0.000 0.937 94 F CB 1.760 40.753 39.000 -0.011 0.000 1.282 94 F HN 0.278 nan 8.300 nan 0.000 0.460 95 P HA 0.069 nan 4.420 nan 0.000 0.271 95 P C -0.825 176.558 177.300 0.138 0.000 1.216 95 P CA -0.152 62.993 63.100 0.074 0.000 0.771 95 P CB 1.102 32.821 31.700 0.033 0.000 0.864 96 c N 5.824 124.537 118.600 0.189 0.000 2.264 96 c HA 0.459 5.029 4.570 -0.000 0.000 0.324 96 c C -2.432 171.893 174.090 0.392 0.000 1.267 96 c CA -2.474 54.043 56.329 0.313 0.000 1.618 96 c CB -0.075 42.747 42.510 0.520 0.000 2.278 96 c HN 0.426 nan 8.230 nan 0.000 0.499 97 P HA 0.038 nan 4.420 nan 0.000 0.264 97 P C 0.485 177.789 177.300 0.006 0.000 1.193 97 P CA 0.558 63.732 63.100 0.123 0.000 0.763 97 P CB 0.428 32.160 31.700 0.053 0.000 0.810 98 Q N 3.450 123.052 119.800 -0.330 0.000 2.112 98 Q HA -0.258 4.082 4.340 -0.000 0.000 0.206 98 Q C 1.655 177.330 176.000 -0.542 0.000 0.987 98 Q CA 1.697 56.876 55.803 -1.039 0.000 0.858 98 Q CB -0.066 27.947 28.738 -1.209 0.000 0.905 98 Q HN 0.504 nan 8.270 nan 0.000 0.420 99 E N -0.364 119.669 120.200 -0.278 0.000 2.409 99 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 99 E C 0.334 176.901 176.600 -0.056 0.000 1.024 99 E CA 1.092 57.401 56.400 -0.153 0.000 0.861 99 E CB 0.055 29.694 29.700 -0.101 0.000 0.788 99 E HN 0.415 nan 8.360 nan 0.000 0.521 100 D N 1.205 121.601 120.400 -0.007 0.000 2.360 100 D HA -0.006 4.633 4.640 -0.000 0.000 0.210 100 D C 0.354 176.789 176.300 0.226 0.000 1.047 100 D CA 0.377 54.438 54.000 0.101 0.000 0.854 100 D CB 0.302 41.166 40.800 0.106 0.000 0.936 100 D HN 0.192 nan 8.370 nan 0.000 0.514 101 S N 0.577 116.386 115.700 0.182 0.000 2.564 101 S HA 0.398 4.867 4.470 -0.000 0.000 0.278 101 S C -0.213 174.574 174.600 0.311 0.000 1.333 101 S CA -0.585 57.809 58.200 0.324 0.000 1.048 101 S CB 0.456 63.831 63.200 0.292 0.000 0.900 101 S HN 0.299 nan 8.310 nan 0.000 0.505 102 Y N -0.609 119.834 120.300 0.239 0.000 2.670 102 Y HA 0.743 5.293 4.550 -0.000 0.000 0.334 102 Y C 0.509 176.527 175.900 0.196 0.000 1.185 102 Y CA -0.696 57.495 58.100 0.152 0.000 1.053 102 Y CB 0.398 38.910 38.460 0.087 0.000 1.298 102 Y HN 1.297 nan 8.280 nan 0.000 0.459 103 G N 1.972 110.946 108.800 0.290 0.000 2.566 103 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.280 103 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.280 103 G C -0.458 174.537 174.900 0.159 0.000 1.225 103 G CA 0.666 45.883 45.100 0.193 0.000 0.966 103 G HN 1.267 nan 8.290 nan 0.000 0.560 104 N N 0.783 119.570 118.700 0.145 0.000 2.672 104 N HA 0.340 5.079 4.740 -0.000 0.000 0.295 104 N C -0.654 175.002 175.510 0.244 0.000 1.924 104 N CA 0.196 53.365 53.050 0.199 0.000 0.851 104 N CB 0.052 38.617 38.487 0.131 0.000 1.281 104 N HN 0.844 nan 8.380 nan 0.000 0.494 105 W N 0.134 121.398 121.300 -0.062 0.000 3.118 105 W HA 0.832 5.492 4.660 -0.000 0.000 0.328 105 W C -0.831 175.531 176.519 -0.262 0.000 1.239 105 W CA -1.192 56.067 57.345 -0.144 0.000 1.176 105 W CB 0.512 29.944 29.460 -0.048 0.000 1.433 105 W HN 0.019 nan 8.180 nan 0.000 0.562 106 G N -0.242 108.186 108.800 -0.619 0.000 2.818 106 G HA2 0.583 4.543 3.960 -0.000 0.000 0.286 106 G HA3 0.583 4.543 3.960 -0.000 0.000 0.286 106 G C -1.958 172.560 174.900 -0.637 0.000 1.364 106 G CA -0.756 43.796 45.100 -0.913 0.000 0.938 106 G HN 0.850 nan 8.290 nan 0.000 0.490 107 c N 0.816 119.239 118.600 -0.296 0.000 2.397 107 c HA 0.620 5.190 4.570 -0.000 0.000 0.325 107 c C -0.335 173.899 174.090 0.240 0.000 1.201 107 c CA -1.311 55.062 56.329 0.073 0.000 1.377 107 c CB 0.533 43.057 42.510 0.023 0.000 2.038 107 c HN 0.595 nan 8.230 nan 0.000 0.457 108 K N 3.222 123.820 120.400 0.331 0.000 2.491 108 K HA 0.256 4.576 4.320 -0.000 0.000 0.279 108 K C 1.249 177.902 176.600 0.087 0.000 1.026 108 K CA 1.286 57.691 56.287 0.196 0.000 1.070 108 K CB -0.020 32.532 32.500 0.086 0.000 0.887 108 K HN 1.459 nan 8.250 nan 0.000 0.481 109 G N 2.555 111.386 108.800 0.051 0.000 2.176 109 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.253 109 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.253 109 G C 0.605 175.494 174.900 -0.019 0.000 0.979 109 G CA 0.459 45.557 45.100 -0.003 0.000 0.641 109 G HN 0.569 nan 8.290 nan 0.000 0.530 110 M N -0.411 119.195 119.600 0.011 0.000 2.251 110 M HA 0.430 4.909 4.480 -0.000 0.000 0.308 110 M C 1.437 177.728 176.300 -0.014 0.000 0.967 110 M CA 0.749 56.040 55.300 -0.015 0.000 1.103 110 M CB 1.147 33.733 32.600 -0.023 0.000 1.815 110 M HN 1.411 nan 8.290 nan 0.000 0.623 111 G N 1.888 110.705 108.800 0.028 0.000 2.632 111 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.224 111 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.224 111 G C -0.370 174.469 174.900 -0.102 0.000 1.341 111 G CA -0.464 44.647 45.100 0.018 0.000 0.880 111 G HN 0.642 nan 8.290 nan 0.000 0.566 112 A N -1.101 121.642 122.820 -0.128 0.000 2.407 112 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 112 A C 0.720 178.097 177.584 -0.345 0.000 1.082 112 A CA 0.771 52.655 52.037 -0.255 0.000 0.785 112 A CB 0.088 19.000 19.000 -0.146 0.000 1.020 112 A HN 1.788 nan 8.150 nan 0.000 0.489 113 c N 1.660 119.895 118.600 -0.609 0.000 2.319 113 c HA 0.475 5.045 4.570 -0.000 0.000 0.335 113 c C 1.884 175.750 174.090 -0.372 0.000 1.274 113 c CA 0.107 56.031 56.329 -0.675 0.000 1.806 113 c CB 0.717 42.325 42.510 -1.503 0.000 2.329 113 c HN 0.984 nan 8.230 nan 0.000 0.524 114 S N 1.621 117.220 115.700 -0.168 0.000 2.528 114 S HA -0.032 4.437 4.470 -0.000 0.000 0.219 114 S C 0.480 175.118 174.600 0.064 0.000 0.985 114 S CA -0.025 58.151 58.200 -0.039 0.000 0.914 114 S CB -0.362 62.826 63.200 -0.020 0.000 0.776 114 S HN 0.902 nan 8.310 nan 0.000 0.526 115 N N 1.658 120.433 118.700 0.125 0.000 2.495 115 N HA 0.234 4.974 4.740 -0.000 0.000 0.280 115 N C -0.704 175.064 175.510 0.430 0.000 1.168 115 N CA -0.404 52.805 53.050 0.265 0.000 0.978 115 N CB 1.194 39.861 38.487 0.301 0.000 1.191 115 N HN 0.059 nan 8.380 nan 0.000 0.497 116 S N -0.470 115.430 115.700 0.333 0.000 2.548 116 S HA 0.021 4.491 4.470 -0.000 0.000 0.277 116 S C 1.003 175.736 174.600 0.223 0.000 1.315 116 S CA -0.406 57.945 58.200 0.252 0.000 1.050 116 S CB 0.269 63.546 63.200 0.128 0.000 0.918 116 S HN 0.546 nan 8.310 nan 0.000 0.497 117 Q N 3.004 122.785 119.800 -0.032 0.000 2.436 117 Q HA 0.043 4.383 4.340 -0.000 0.000 0.209 117 Q C 1.451 177.397 176.000 -0.090 0.000 0.965 117 Q CA 0.805 56.457 55.803 -0.252 0.000 0.910 117 Q CB 0.020 28.439 28.738 -0.532 0.000 0.980 117 Q HN 0.855 nan 8.270 nan 0.000 0.491 118 G N 0.886 109.668 108.800 -0.030 0.000 3.393 118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.255 118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.255 118 G C 0.459 175.323 174.900 -0.060 0.000 1.097 118 G CA -0.256 44.821 45.100 -0.038 0.000 0.780 118 G HN 0.246 nan 8.290 nan 0.000 0.540 119 I N -2.407 118.098 120.570 -0.109 0.000 2.947 119 I HA 0.862 5.032 4.170 -0.000 0.000 0.314 119 I C 0.348 176.245 176.117 -0.365 0.000 1.028 119 I CA -1.495 59.669 61.300 -0.225 0.000 1.077 119 I CB 1.836 39.677 38.000 -0.265 0.000 1.274 119 I HN -0.063 nan 8.210 nan 0.000 0.485 120 A N 2.715 125.333 122.820 -0.337 0.000 2.425 120 A HA 0.512 4.832 4.320 -0.000 0.000 0.249 120 A C -1.293 175.956 177.584 -0.560 0.000 1.084 120 A CA 0.189 51.974 52.037 -0.419 0.000 0.781 120 A CB -0.109 18.592 19.000 -0.499 0.000 1.019 120 A HN 0.621 nan 8.150 nan 0.000 0.490 121 Y N -0.018 120.157 120.300 -0.209 0.000 2.425 121 Y HA 0.407 4.957 4.550 -0.001 0.000 0.344 121 Y C -0.203 175.567 175.900 -0.217 0.000 0.969 121 Y CA -0.571 57.525 58.100 -0.006 0.000 1.052 121 Y CB 1.453 39.970 38.460 0.095 0.000 1.215 121 Y HN 0.692 nan 8.280 nan 0.000 0.451 122 W N 2.460 123.778 121.300 0.031 0.000 2.469 122 W HA 0.566 5.226 4.660 -0.000 0.000 0.320 122 W C 0.063 176.529 176.519 -0.089 0.000 1.086 122 W CA -0.496 56.718 57.345 -0.219 0.000 1.211 122 W CB 2.102 31.341 29.460 -0.369 0.000 1.298 122 W HN 0.490 nan 8.180 nan 0.000 0.525 123 S N 0.598 116.270 115.700 -0.047 0.000 2.587 123 S HA 0.240 4.710 4.470 -0.000 0.000 0.269 123 S C 0.196 174.849 174.600 0.088 0.000 1.154 123 S CA -0.300 57.977 58.200 0.129 0.000 0.824 123 S CB 1.160 64.457 63.200 0.162 0.000 1.118 123 S HN 0.438 nan 8.310 nan 0.000 0.462 124 T N -0.360 114.301 114.554 0.178 0.000 3.163 124 T HA 0.249 4.599 4.350 -0.000 0.000 0.252 124 T C 0.511 175.276 174.700 0.107 0.000 1.056 124 T CA 0.117 62.297 62.100 0.134 0.000 0.947 124 T CB -0.323 68.630 68.868 0.141 0.000 1.016 124 T HN 0.494 nan 8.240 nan 0.000 0.554 125 D N 2.018 122.480 120.400 0.103 0.000 2.182 125 D HA -0.017 4.622 4.640 -0.000 0.000 0.201 125 D C 0.684 176.989 176.300 0.008 0.000 0.986 125 D CA 0.766 54.822 54.000 0.092 0.000 0.847 125 D CB -0.119 40.808 40.800 0.212 0.000 0.942 125 D HN 0.473 nan 8.370 nan 0.000 0.467 126 L N 0.865 122.117 121.223 0.047 0.000 2.356 126 L HA 0.136 4.475 4.340 -0.000 0.000 0.282 126 L C -0.107 176.957 176.870 0.323 0.000 1.132 126 L CA -0.375 54.507 54.840 0.071 0.000 0.923 126 L CB -0.491 41.787 42.059 0.364 0.000 1.278 126 L HN -0.051 nan 8.230 nan 0.000 0.436 127 F N 1.259 121.336 119.950 0.212 0.000 2.988 127 F HA -0.259 4.268 4.527 -0.000 0.000 0.287 127 F C 1.573 177.500 175.800 0.211 0.000 0.781 127 F CA 0.824 58.952 58.000 0.213 0.000 1.221 127 F CB -2.106 37.056 39.000 0.271 0.000 1.392 127 F HN 0.721 nan 8.300 nan 0.000 0.425 128 G N -0.718 108.243 108.800 0.267 0.000 2.184 128 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.264 128 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.264 128 G C 0.084 175.117 174.900 0.222 0.000 0.975 128 G CA 0.062 45.288 45.100 0.210 0.000 0.642 128 G HN 0.727 nan 8.290 nan 0.000 0.536 129 F N 1.387 121.382 119.950 0.075 0.000 2.411 129 F HA 0.644 5.170 4.527 -0.000 0.000 0.350 129 F C 0.319 176.067 175.800 -0.088 0.000 1.114 129 F CA -2.205 55.738 58.000 -0.095 0.000 1.135 129 F CB 0.524 39.251 39.000 -0.454 0.000 1.120 129 F HN 0.152 nan 8.300 nan 0.000 0.495 130 Y N 6.360 126.179 120.300 -0.803 0.000 2.531 130 Y HA 0.408 4.957 4.550 -0.000 0.000 0.347 130 Y C 0.146 175.675 175.900 -0.618 0.000 1.024 130 Y CA 0.474 58.266 58.100 -0.514 0.000 1.306 130 Y CB 0.090 38.350 38.460 -0.334 0.000 1.149 130 Y HN 0.809 nan 8.280 nan 0.000 0.527 131 T N 2.335 116.511 114.554 -0.630 0.000 2.637 131 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 131 T C -1.097 173.217 174.700 -0.644 0.000 1.288 131 T CA -0.213 61.578 62.100 -0.517 0.000 1.040 131 T CB 0.864 69.591 68.868 -0.235 0.000 1.644 131 T HN 0.480 nan 8.240 nan 0.000 0.480 132 T N 1.583 115.758 114.554 -0.632 0.000 3.029 132 T HA 0.502 4.852 4.350 -0.000 0.000 0.346 132 T C -2.371 172.057 174.700 -0.452 0.000 1.211 132 T CA -1.502 60.147 62.100 -0.752 0.000 1.009 132 T CB 0.947 69.238 68.868 -0.960 0.000 1.084 132 T HN 0.232 nan 8.240 nan 0.000 0.536 133 P HA -0.054 nan 4.420 nan 0.000 0.226 133 P C 1.816 178.851 177.300 -0.442 0.000 1.153 133 P CA 0.700 63.452 63.100 -0.579 0.000 0.777 133 P CB -0.139 30.821 31.700 -1.234 0.000 0.794 134 T N -3.400 110.939 114.554 -0.358 0.000 2.881 134 T HA -0.100 4.249 4.350 -0.000 0.000 0.270 134 T C 0.731 175.399 174.700 -0.054 0.000 1.068 134 T CA 0.701 62.753 62.100 -0.079 0.000 1.131 134 T CB -0.814 68.026 68.868 -0.045 0.000 0.871 134 T HN 0.188 nan 8.240 nan 0.000 0.479 135 N N -0.220 118.422 118.700 -0.097 0.000 2.747 135 N HA 0.459 5.198 4.740 -0.000 0.000 0.262 135 N C -1.703 173.837 175.510 0.050 0.000 1.261 135 N CA -0.593 52.465 53.050 0.014 0.000 0.809 135 N CB 1.427 39.910 38.487 -0.005 0.000 1.450 135 N HN 0.215 nan 8.380 nan 0.000 0.560 136 V N 0.665 120.644 119.914 0.108 0.000 3.234 136 V HA 0.612 4.731 4.120 -0.000 0.000 0.280 136 V C -1.405 174.752 176.094 0.105 0.000 1.580 136 V CA -0.206 62.195 62.300 0.167 0.000 1.032 136 V CB 2.231 34.157 31.823 0.172 0.000 1.203 136 V HN 0.717 nan 8.190 nan 0.000 0.459 137 T N 5.254 119.928 114.554 0.199 0.000 2.863 137 T HA 0.828 5.178 4.350 -0.000 0.000 0.285 137 T C -1.018 173.747 174.700 0.108 0.000 1.009 137 T CA -0.322 61.829 62.100 0.085 0.000 0.989 137 T CB 1.292 70.265 68.868 0.175 0.000 1.004 137 T HN 1.015 nan 8.240 nan 0.000 0.455 138 L N -0.052 121.146 121.223 -0.041 0.000 2.371 138 L HA 0.855 5.195 4.340 -0.000 0.000 0.262 138 L C -0.609 176.089 176.870 -0.288 0.000 1.006 138 L CA -0.891 53.825 54.840 -0.207 0.000 0.818 138 L CB 1.901 43.701 42.059 -0.432 0.000 1.354 138 L HN 0.587 nan 8.230 nan 0.000 0.415 139 E N 2.730 122.749 120.200 -0.300 0.000 2.185 139 E HA 0.523 4.873 4.350 -0.000 0.000 0.261 139 E C -1.547 174.898 176.600 -0.257 0.000 0.879 139 E CA -0.665 55.570 56.400 -0.275 0.000 0.756 139 E CB 1.345 30.977 29.700 -0.113 0.000 1.152 139 E HN 0.815 nan 8.360 nan 0.000 0.416 140 M N 3.394 122.860 119.600 -0.224 0.000 2.157 140 M HA 0.303 4.782 4.480 -0.000 0.000 0.354 140 M C -0.228 176.007 176.300 -0.109 0.000 1.170 140 M CA -0.560 54.609 55.300 -0.218 0.000 1.060 140 M CB 1.488 33.967 32.600 -0.200 0.000 1.615 140 M HN 0.458 nan 8.290 nan 0.000 0.460 141 T N 0.075 114.565 114.554 -0.107 0.000 2.900 141 T HA 0.977 5.327 4.350 -0.000 0.000 0.295 141 T C -0.167 174.527 174.700 -0.010 0.000 1.044 141 T CA -0.584 61.486 62.100 -0.050 0.000 0.995 141 T CB 2.432 71.155 68.868 -0.242 0.000 1.072 141 T HN 0.975 nan 8.240 nan 0.000 0.473 142 G N 0.349 109.226 108.800 0.129 0.000 2.335 142 G HA2 0.482 4.442 3.960 -0.000 0.000 0.291 142 G HA3 0.482 4.442 3.960 -0.000 0.000 0.291 142 G C -2.446 172.627 174.900 0.288 0.000 1.261 142 G CA -0.966 44.267 45.100 0.221 0.000 0.871 142 G HN 0.723 nan 8.290 nan 0.000 0.491 143 Y N -0.656 119.939 120.300 0.491 0.000 2.391 143 Y HA 0.616 5.165 4.550 -0.001 0.000 0.341 143 Y C -0.553 175.700 175.900 0.589 0.000 0.965 143 Y CA -0.659 57.781 58.100 0.567 0.000 1.067 143 Y CB 2.384 41.262 38.460 0.697 0.000 1.199 143 Y HN 0.548 nan 8.280 nan 0.000 0.450 144 F N 4.820 125.092 119.950 0.536 0.000 2.411 144 F HA 0.502 5.029 4.527 -0.001 0.000 0.350 144 F C -0.975 175.094 175.800 0.449 0.000 1.114 144 F CA -0.862 57.416 58.000 0.464 0.000 1.135 144 F CB 0.663 39.870 39.000 0.346 0.000 1.120 144 F HN 0.392 nan 8.300 nan 0.000 0.495 145 L N 9.795 130.975 121.223 -0.071 0.000 2.283 145 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 145 L C -2.494 174.242 176.870 -0.224 0.000 1.033 145 L CA -2.539 52.227 54.840 -0.124 0.000 0.848 145 L CB 0.466 42.450 42.059 -0.125 0.000 1.226 145 L HN 0.333 nan 8.230 nan 0.000 0.429 146 P HA 0.274 nan 4.420 nan 0.000 0.276 146 P C -2.402 174.965 177.300 0.110 0.000 1.235 146 P CA -1.386 61.756 63.100 0.069 0.000 0.772 146 P CB 0.487 32.201 31.700 0.023 0.000 0.871 147 P HA -0.008 nan 4.420 nan 0.000 0.235 147 P C -0.018 177.360 177.300 0.129 0.000 1.177 147 P CA 1.051 64.211 63.100 0.100 0.000 0.785 147 P CB 0.786 32.531 31.700 0.075 0.000 0.885 148 Q N -0.776 119.151 119.800 0.212 0.000 2.372 148 Q HA 0.391 4.730 4.340 -0.000 0.000 0.273 148 Q C -0.694 175.399 176.000 0.154 0.000 1.078 148 Q CA -0.561 55.325 55.803 0.139 0.000 0.806 148 Q CB 1.951 30.723 28.738 0.057 0.000 1.332 148 Q HN -0.223 nan 8.270 nan 0.000 0.435 149 T N 1.377 115.972 114.554 0.069 0.000 2.851 149 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 149 T C 0.219 174.780 174.700 -0.232 0.000 0.977 149 T CA 0.464 62.537 62.100 -0.044 0.000 1.126 149 T CB 0.744 69.645 68.868 0.055 0.000 0.916 149 T HN 0.833 nan 8.240 nan 0.000 0.529 150 G N 1.791 110.214 108.800 -0.630 0.000 2.350 150 G HA2 0.258 4.217 3.960 -0.000 0.000 0.276 150 G HA3 0.258 4.217 3.960 -0.000 0.000 0.276 150 G C -1.062 173.301 174.900 -0.895 0.000 1.313 150 G CA -0.961 43.621 45.100 -0.863 0.000 0.903 150 G HN 0.586 nan 8.290 nan 0.000 0.490 151 S N 0.095 115.510 115.700 -0.476 0.000 2.465 151 S HA 0.616 5.086 4.470 -0.000 0.000 0.279 151 S C -1.142 173.288 174.600 -0.284 0.000 1.201 151 S CA -0.041 58.035 58.200 -0.206 0.000 1.053 151 S CB 0.354 63.534 63.200 -0.034 0.000 0.953 151 S HN 0.391 nan 8.310 nan 0.000 0.488 152 Y N 1.323 121.476 120.300 -0.246 0.000 2.352 152 Y HA 0.364 4.914 4.550 -0.001 0.000 0.339 152 Y C 0.740 176.462 175.900 -0.297 0.000 0.992 152 Y CA -0.745 57.156 58.100 -0.332 0.000 1.100 152 Y CB 1.605 39.796 38.460 -0.448 0.000 1.192 152 Y HN 0.391 nan 8.280 nan 0.000 0.458 153 T N 5.282 119.690 114.554 -0.243 0.000 2.842 153 T HA 0.426 4.776 4.350 -0.000 0.000 0.308 153 T C -0.636 173.916 174.700 -0.246 0.000 1.041 153 T CA -0.581 61.428 62.100 -0.152 0.000 0.964 153 T CB -0.320 68.484 68.868 -0.107 0.000 0.972 153 T HN 0.223 nan 8.240 nan 0.000 0.460 154 F N 2.376 122.258 119.950 -0.113 0.000 2.382 154 F HA 0.574 5.100 4.527 -0.001 0.000 0.331 154 F C 1.189 176.888 175.800 -0.168 0.000 1.121 154 F CA -0.329 57.590 58.000 -0.135 0.000 1.183 154 F CB 1.152 40.029 39.000 -0.206 0.000 1.207 154 F HN 0.520 nan 8.300 nan 0.000 0.555 155 S N 1.139 116.854 115.700 0.025 0.000 2.550 155 S HA 0.709 5.179 4.470 -0.000 0.000 0.270 155 S C -1.561 173.071 174.600 0.053 0.000 1.145 155 S CA -0.956 57.217 58.200 -0.046 0.000 0.852 155 S CB 1.343 64.549 63.200 0.009 0.000 1.119 155 S HN 0.237 nan 8.310 nan 0.000 0.465 156 F N 1.403 121.384 119.950 0.052 0.000 2.411 156 F HA 0.752 5.279 4.527 -0.000 0.000 0.352 156 F C 1.249 177.063 175.800 0.024 0.000 1.123 156 F CA -1.289 56.731 58.000 0.034 0.000 1.044 156 F CB 1.347 40.356 39.000 0.015 0.000 1.135 156 F HN 0.932 nan 8.300 nan 0.000 0.461 157 A N 1.920 124.863 122.820 0.206 0.000 1.968 157 A HA 0.116 4.435 4.320 -0.000 0.000 0.217 157 A C 1.048 178.682 177.584 0.084 0.000 1.169 157 A CA 1.734 53.837 52.037 0.111 0.000 0.638 157 A CB -0.162 18.884 19.000 0.076 0.000 0.812 157 A HN 0.680 nan 8.150 nan 0.000 0.446 158 T N -2.833 111.768 114.554 0.079 0.000 2.739 158 T HA 0.507 4.857 4.350 -0.000 0.000 0.303 158 T C -2.121 172.580 174.700 0.002 0.000 1.389 158 T CA -0.177 61.947 62.100 0.039 0.000 1.001 158 T CB 1.542 70.417 68.868 0.012 0.000 1.436 158 T HN 0.278 nan 8.240 nan 0.000 0.500 159 V N 3.064 122.965 119.914 -0.022 0.000 2.532 159 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 159 V C -1.479 174.588 176.094 -0.045 0.000 1.036 159 V CA -0.835 61.420 62.300 -0.074 0.000 0.876 159 V CB 1.868 33.624 31.823 -0.112 0.000 1.012 159 V HN 0.868 nan 8.190 nan 0.000 0.432 160 D N 3.635 124.045 120.400 0.016 0.000 2.420 160 D HA 0.413 5.052 4.640 -0.000 0.000 0.255 160 D C -0.195 176.148 176.300 0.073 0.000 1.185 160 D CA -0.280 53.745 54.000 0.042 0.000 0.904 160 D CB 2.354 43.224 40.800 0.117 0.000 1.102 160 D HN 0.468 nan 8.370 nan 0.000 0.534 161 D N -0.182 120.107 120.400 -0.185 0.000 2.597 161 D HA 0.032 4.672 4.640 -0.000 0.000 0.261 161 D C 0.250 176.213 176.300 -0.561 0.000 1.023 161 D CA 0.531 54.331 54.000 -0.334 0.000 0.927 161 D CB 0.791 41.382 40.800 -0.349 0.000 1.168 161 D HN 0.172 nan 8.370 nan 0.000 0.491 162 S N -0.708 114.568 115.700 -0.707 0.000 2.548 162 S HA 0.771 5.240 4.470 -0.000 0.000 0.276 162 S C -1.759 172.568 174.600 -0.455 0.000 1.129 162 S CA -0.396 57.431 58.200 -0.623 0.000 0.931 162 S CB 1.464 64.109 63.200 -0.924 0.000 1.068 162 S HN 0.199 nan 8.310 nan 0.000 0.480 163 A N 2.663 125.303 122.820 -0.301 0.000 2.605 163 A HA 0.785 5.105 4.320 -0.000 0.000 0.294 163 A C -1.456 176.067 177.584 -0.102 0.000 1.062 163 A CA -0.680 51.218 52.037 -0.232 0.000 0.682 163 A CB 0.855 19.630 19.000 -0.374 0.000 1.278 163 A HN 1.360 nan 8.150 nan 0.000 0.410 164 I N -1.129 119.384 120.570 -0.096 0.000 2.934 164 I HA 0.901 5.071 4.170 -0.000 0.000 0.306 164 I C -1.077 175.098 176.117 0.098 0.000 1.110 164 I CA -1.050 60.170 61.300 -0.132 0.000 1.019 164 I CB 2.016 39.564 38.000 -0.754 0.000 1.227 164 I HN 0.701 nan 8.210 nan 0.000 0.434 165 L N 2.754 123.993 121.223 0.027 0.000 2.410 165 L HA 0.797 5.137 4.340 -0.000 0.000 0.270 165 L C -1.050 175.790 176.870 -0.050 0.000 0.983 165 L CA 0.063 54.877 54.840 -0.043 0.000 0.822 165 L CB 1.929 43.838 42.059 -0.249 0.000 1.285 165 L HN 0.841 nan 8.230 nan 0.000 0.409 166 S N 3.009 118.684 115.700 -0.042 0.000 2.521 166 S HA 0.746 5.216 4.470 -0.000 0.000 0.295 166 S C -1.113 173.398 174.600 -0.149 0.000 1.098 166 S CA -0.526 57.659 58.200 -0.025 0.000 0.999 166 S CB 2.149 65.409 63.200 0.100 0.000 1.034 166 S HN 0.355 nan 8.310 nan 0.000 0.483 167 V N 1.989 121.798 119.914 -0.175 0.000 2.531 167 V HA 0.958 5.078 4.120 -0.000 0.000 0.301 167 V C 0.302 176.353 176.094 -0.072 0.000 1.034 167 V CA -0.160 62.030 62.300 -0.184 0.000 0.865 167 V CB 0.942 32.585 31.823 -0.299 0.000 0.995 167 V HN 1.236 nan 8.190 nan 0.000 0.424 168 G N 2.814 111.579 108.800 -0.059 0.000 2.453 168 G HA2 0.423 4.383 3.960 -0.000 0.000 0.665 168 G HA3 0.423 4.383 3.960 -0.000 0.000 0.665 168 G C -0.091 174.729 174.900 -0.133 0.000 1.411 168 G CA -0.446 44.653 45.100 -0.002 0.000 0.889 168 G HN 1.256 nan 8.290 nan 0.000 0.651 169 G N -0.284 108.442 108.800 -0.123 0.000 2.321 169 G HA2 0.510 4.470 3.960 -0.000 0.000 0.237 169 G HA3 0.510 4.470 3.960 -0.000 0.000 0.237 169 G C 1.215 176.060 174.900 -0.093 0.000 1.282 169 G CA 1.407 46.424 45.100 -0.138 0.000 0.886 169 G HN 2.125 nan 8.290 nan 0.000 0.528 170 S N 0.597 116.247 115.700 -0.083 0.000 3.127 170 S HA -0.215 4.255 4.470 -0.000 0.000 0.281 170 S C 1.253 175.822 174.600 -0.053 0.000 1.293 170 S CA 1.303 59.473 58.200 -0.049 0.000 1.156 170 S CB -1.545 61.633 63.200 -0.038 0.000 1.389 170 S HN 0.681 nan 8.310 nan 0.000 0.672 171 I N -0.830 119.697 120.570 -0.071 0.000 3.650 171 I HA 0.238 4.408 4.170 -0.000 0.000 0.261 171 I C 2.293 178.386 176.117 -0.040 0.000 1.154 171 I CA 0.700 61.965 61.300 -0.059 0.000 1.418 171 I CB -0.558 37.407 38.000 -0.058 0.000 1.539 171 I HN 0.265 nan 8.210 nan 0.000 0.449 172 A N 1.589 124.345 122.820 -0.107 0.000 1.855 172 A HA 0.148 4.468 4.320 -0.000 0.000 0.213 172 A C 0.641 178.267 177.584 0.070 0.000 1.195 172 A CA 1.412 53.404 52.037 -0.074 0.000 0.610 172 A CB -0.229 18.621 19.000 -0.249 0.000 0.837 172 A HN 0.517 nan 8.150 nan 0.000 0.444 173 F N -3.925 116.011 119.950 -0.024 0.000 3.122 173 F HA 0.616 5.143 4.527 -0.000 0.000 0.325 173 F C -1.353 174.435 175.800 -0.019 0.000 1.162 173 F CA -1.556 56.429 58.000 -0.025 0.000 0.876 173 F CB 0.538 39.515 39.000 -0.039 0.000 1.429 173 F HN -0.185 nan 8.300 nan 0.000 0.484 174 E N 0.884 121.251 120.200 0.278 0.000 2.266 174 E HA 0.327 4.676 4.350 -0.000 0.000 0.277 174 E C -0.624 176.131 176.600 0.259 0.000 1.018 174 E CA -0.528 55.967 56.400 0.158 0.000 0.840 174 E CB 1.481 31.250 29.700 0.115 0.000 1.082 174 E HN 0.754 nan 8.360 nan 0.000 0.395 175 C N 0.925 120.313 119.300 0.147 0.000 2.611 175 C HA -0.017 4.442 4.460 -0.000 0.000 0.416 175 C C 1.360 176.487 174.990 0.229 0.000 1.366 175 C CA -0.578 58.576 59.018 0.226 0.000 1.761 175 C CB -1.084 26.718 27.740 0.103 0.000 2.619 175 C HN 0.921 nan 8.230 nan 0.000 0.606 176 c N 1.302 120.090 118.600 0.312 0.000 4.392 176 c HA -0.165 4.405 4.570 -0.000 0.000 0.280 176 c C 1.161 175.358 174.090 0.178 0.000 1.381 176 c CA 1.140 57.573 56.329 0.172 0.000 1.871 176 c CB -2.536 39.990 42.510 0.026 0.000 1.323 176 c HN 1.180 nan 8.230 nan 0.000 0.772 177 A N -1.110 121.857 122.820 0.246 0.000 2.806 177 A HA 0.397 4.717 4.320 -0.000 0.000 0.266 177 A C 1.032 178.622 177.584 0.011 0.000 0.926 177 A CA 0.712 52.828 52.037 0.131 0.000 1.068 177 A CB -0.067 19.005 19.000 0.121 0.000 1.189 177 A HN 0.627 nan 8.150 nan 0.000 0.481 178 Q N 0.530 120.261 119.800 -0.116 0.000 2.181 178 Q HA -0.201 4.139 4.340 -0.000 0.000 0.205 178 Q C 1.035 176.757 176.000 -0.463 0.000 0.980 178 Q CA 2.119 57.486 55.803 -0.726 0.000 0.862 178 Q CB 0.049 28.552 28.738 -0.391 0.000 0.905 178 Q HN 0.806 nan 8.270 nan 0.000 0.429 179 E N -0.234 119.855 120.200 -0.184 0.000 2.479 179 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 179 E C 0.055 176.616 176.600 -0.064 0.000 1.049 179 E CA -0.267 56.068 56.400 -0.109 0.000 0.870 179 E CB 0.414 30.085 29.700 -0.047 0.000 0.944 179 E HN 0.305 nan 8.360 nan 0.000 0.492 180 Q N 1.251 121.014 119.800 -0.061 0.000 2.443 180 Q HA 0.173 4.513 4.340 -0.000 0.000 0.232 180 Q C -2.068 173.923 176.000 -0.014 0.000 1.026 180 Q CA -1.501 54.290 55.803 -0.020 0.000 0.924 180 Q CB -0.413 28.326 28.738 0.001 0.000 1.256 180 Q HN 0.002 nan 8.270 nan 0.000 0.519 181 P HA 0.080 nan 4.420 nan 0.000 0.268 181 P C -2.332 174.954 177.300 -0.022 0.000 1.208 181 P CA -0.711 62.378 63.100 -0.017 0.000 0.777 181 P CB -0.432 31.251 31.700 -0.028 0.000 0.875 182 P HA 0.090 nan 4.420 nan 0.000 0.268 182 P C 0.053 177.341 177.300 -0.020 0.000 1.205 182 P CA 0.048 63.150 63.100 0.002 0.000 0.771 182 P CB 0.216 31.884 31.700 -0.053 0.000 0.858 183 I N -0.621 119.962 120.570 0.022 0.000 3.021 183 I HA 0.271 4.440 4.170 -0.000 0.000 0.303 183 I C 1.154 177.222 176.117 -0.081 0.000 1.044 183 I CA -0.452 60.822 61.300 -0.043 0.000 1.266 183 I CB 0.490 38.490 38.000 -0.000 0.000 1.447 183 I HN 0.320 nan 8.210 nan 0.000 0.593 184 T N -0.880 113.549 114.554 -0.208 0.000 3.107 184 T HA 0.063 4.412 4.350 -0.000 0.000 0.249 184 T C 0.862 175.533 174.700 -0.049 0.000 1.096 184 T CA -0.014 61.898 62.100 -0.315 0.000 1.012 184 T CB -0.459 68.072 68.868 -0.563 0.000 0.977 184 T HN 0.625 nan 8.240 nan 0.000 0.527 185 S N 2.540 118.215 115.700 -0.041 0.000 2.537 185 S HA 0.194 4.664 4.470 -0.000 0.000 0.286 185 S C 1.245 175.736 174.600 -0.181 0.000 1.299 185 S CA 0.112 58.259 58.200 -0.088 0.000 1.067 185 S CB 0.303 63.451 63.200 -0.087 0.000 0.864 185 S HN 0.633 nan 8.310 nan 0.000 0.494 186 T N 1.627 115.976 114.554 -0.342 0.000 3.176 186 T HA 0.228 4.577 4.350 -0.000 0.000 0.263 186 T C 0.435 174.507 174.700 -1.046 0.000 1.021 186 T CA -0.390 61.194 62.100 -0.860 0.000 0.905 186 T CB -0.741 67.877 68.868 -0.417 0.000 1.057 186 T HN 0.676 nan 8.240 nan 0.000 0.558 187 N N 1.317 119.673 118.700 -0.573 0.000 3.178 187 N HA 0.178 4.917 4.740 -0.000 0.000 0.300 187 N C -0.942 174.429 175.510 -0.232 0.000 1.242 187 N CA -0.578 52.277 53.050 -0.325 0.000 1.192 187 N CB -0.192 38.197 38.487 -0.164 0.000 1.463 187 N HN 0.181 nan 8.380 nan 0.000 0.539 188 F N 0.205 120.154 119.950 -0.002 0.000 2.518 188 F HA 0.057 4.584 4.527 -0.000 0.000 0.359 188 F C 2.085 177.857 175.800 -0.047 0.000 1.118 188 F CA -0.279 57.708 58.000 -0.021 0.000 1.287 188 F CB 0.584 39.582 39.000 -0.003 0.000 1.132 188 F HN 0.138 nan 8.300 nan 0.000 0.587 189 T N 2.671 117.290 114.554 0.108 0.000 2.812 189 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 189 T C 0.782 175.465 174.700 -0.029 0.000 1.042 189 T CA 1.038 63.133 62.100 -0.008 0.000 1.140 189 T CB -0.118 68.675 68.868 -0.125 0.000 0.870 189 T HN 0.273 nan 8.240 nan 0.000 0.445 190 I N 2.004 122.531 120.570 -0.073 0.000 2.418 190 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 190 I C -0.585 175.510 176.117 -0.036 0.000 1.008 190 I CA -0.937 60.285 61.300 -0.130 0.000 1.104 190 I CB 1.546 39.274 38.000 -0.453 0.000 1.264 190 I HN -0.044 nan 8.210 nan 0.000 0.438 191 N N 5.122 123.836 118.700 0.022 0.000 2.527 191 N HA 0.287 5.027 4.740 -0.000 0.000 0.236 191 N C 0.298 175.815 175.510 0.011 0.000 0.999 191 N CA -0.256 52.793 53.050 -0.002 0.000 0.935 191 N CB 1.560 40.124 38.487 0.129 0.000 1.132 191 N HN 0.832 nan 8.380 nan 0.000 0.511 192 G N 3.629 112.443 108.800 0.023 0.000 3.707 192 G HA2 0.209 4.168 3.960 -0.000 0.000 0.286 192 G HA3 0.209 4.168 3.960 -0.000 0.000 0.286 192 G C 0.573 175.430 174.900 -0.071 0.000 1.112 192 G CA -0.321 44.817 45.100 0.065 0.000 0.861 192 G HN 0.569 nan 8.290 nan 0.000 0.534 193 I N 0.917 121.422 120.570 -0.108 0.000 2.618 193 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 193 I C 0.809 176.859 176.117 -0.112 0.000 1.146 193 I CA -0.179 61.040 61.300 -0.135 0.000 1.425 193 I CB 0.966 38.917 38.000 -0.081 0.000 1.383 193 I HN 0.010 nan 8.210 nan 0.000 0.562 194 K N 8.449 128.735 120.400 -0.191 0.000 2.436 194 K HA 0.159 4.478 4.320 -0.000 0.000 0.282 194 K C -2.346 174.235 176.600 -0.032 0.000 1.044 194 K CA -1.041 55.155 56.287 -0.151 0.000 1.028 194 K CB 0.475 32.807 32.500 -0.280 0.000 0.919 194 K HN 0.173 nan 8.250 nan 0.000 0.474 195 P HA -0.085 nan 4.420 nan 0.000 0.269 195 P C 0.387 177.709 177.300 0.037 0.000 1.215 195 P CA 0.130 63.241 63.100 0.019 0.000 0.780 195 P CB 0.373 32.082 31.700 0.015 0.000 0.898 196 W N 0.752 122.076 121.300 0.041 0.000 2.317 196 W HA -0.086 4.573 4.660 -0.000 0.000 0.318 196 W C 1.238 177.781 176.519 0.039 0.000 1.227 196 W CA 1.807 59.178 57.345 0.044 0.000 1.269 196 W CB -1.899 27.582 29.460 0.035 0.000 1.155 196 W HN 0.523 nan 8.180 nan 0.000 0.484 197 D N -0.368 120.050 120.400 0.030 0.000 2.607 197 D HA 0.560 5.199 4.640 -0.000 0.000 0.318 197 D C 0.688 177.002 176.300 0.023 0.000 1.212 197 D CA 0.289 54.304 54.000 0.026 0.000 0.861 197 D CB -0.223 40.589 40.800 0.020 0.000 1.064 197 D HN 1.905 nan 8.370 nan 0.000 0.500 198 G N -0.544 108.272 108.800 0.026 0.000 2.846 198 G HA2 0.553 4.513 3.960 -0.000 0.000 0.660 198 G HA3 0.553 4.513 3.960 -0.000 0.000 0.660 198 G C 0.541 175.449 174.900 0.014 0.000 1.464 198 G CA 0.514 45.626 45.100 0.020 0.000 0.891 198 G HN 2.478 nan 8.290 nan 0.000 0.552 199 S N -2.680 113.026 115.700 0.009 0.000 3.925 199 S HA 0.579 5.048 4.470 -0.000 0.000 0.685 199 S C 0.617 175.218 174.600 0.001 0.000 0.883 199 S CA 0.950 59.153 58.200 0.006 0.000 1.066 199 S CB -1.487 61.718 63.200 0.009 0.000 0.522 199 S HN 3.270 nan 8.310 nan 0.000 0.597 200 L N -0.087 121.137 121.223 0.001 0.000 5.372 200 L HA 0.595 4.935 4.340 -0.000 0.000 0.240 200 L C -2.350 174.523 176.870 0.005 0.000 1.177 200 L CA -0.242 54.597 54.840 -0.001 0.000 1.049 200 L CB -1.066 40.984 42.059 -0.015 0.000 1.676 200 L HN 1.547 nan 8.230 nan 0.000 0.467 201 P HA 0.689 nan 4.420 nan 0.000 0.277 201 P C -0.884 176.431 177.300 0.025 0.000 1.240 201 P CA -0.008 63.102 63.100 0.016 0.000 0.798 201 P CB 1.195 32.905 31.700 0.017 0.000 0.979 202 D N 0.640 121.054 120.400 0.023 0.000 2.312 202 D HA 0.122 4.762 4.640 -0.000 0.000 0.248 202 D C 0.450 176.774 176.300 0.040 0.000 1.086 202 D CA 0.010 54.030 54.000 0.033 0.000 0.948 202 D CB 0.064 40.876 40.800 0.020 0.000 1.162 202 D HN 0.373 nan 8.370 nan 0.000 0.446 203 N N 0.599 119.334 118.700 0.058 0.000 2.726 203 N HA -0.184 4.556 4.740 -0.000 0.000 0.253 203 N C -0.724 174.812 175.510 0.043 0.000 1.059 203 N CA 0.217 53.299 53.050 0.053 0.000 0.701 203 N CB -1.049 37.456 38.487 0.030 0.000 0.899 203 N HN 0.375 nan 8.380 nan 0.000 0.548 204 I N 0.439 121.047 120.570 0.064 0.000 2.472 204 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 204 I C 1.142 177.241 176.117 -0.030 0.000 1.016 204 I CA -0.191 61.129 61.300 0.033 0.000 1.348 204 I CB 1.667 39.707 38.000 0.067 0.000 1.417 204 I HN 0.181 nan 8.210 nan 0.000 0.521 205 T N 1.386 115.911 114.554 -0.048 0.000 2.868 205 T HA 0.845 5.195 4.350 -0.000 0.000 0.306 205 T C -0.605 174.063 174.700 -0.053 0.000 1.224 205 T CA -0.835 61.228 62.100 -0.062 0.000 1.012 205 T CB 1.954 70.806 68.868 -0.027 0.000 1.221 205 T HN 0.962 nan 8.240 nan 0.000 0.499 206 G N 0.470 109.251 108.800 -0.031 0.000 2.733 206 G HA2 0.596 4.556 3.960 -0.000 0.000 0.297 206 G HA3 0.596 4.556 3.960 -0.000 0.000 0.297 206 G C -1.184 173.755 174.900 0.066 0.000 1.422 206 G CA -0.706 44.395 45.100 0.002 0.000 0.942 206 G HN 0.847 nan 8.290 nan 0.000 0.510 207 T N 0.356 114.945 114.554 0.059 0.000 2.856 207 T HA 0.682 5.031 4.350 -0.000 0.000 0.283 207 T C -0.496 174.259 174.700 0.092 0.000 1.008 207 T CA -0.444 61.702 62.100 0.078 0.000 0.997 207 T CB 1.861 70.754 68.868 0.043 0.000 0.992 207 T HN 0.496 nan 8.240 nan 0.000 0.454 208 V N 2.752 122.735 119.914 0.116 0.000 2.638 208 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 208 V C -1.295 174.845 176.094 0.077 0.000 1.052 208 V CA -1.127 61.222 62.300 0.081 0.000 0.885 208 V CB 1.840 33.678 31.823 0.025 0.000 0.999 208 V HN 0.872 nan 8.190 nan 0.000 0.424 209 Y N 5.118 125.404 120.300 -0.023 0.000 2.365 209 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 209 Y C 0.038 175.835 175.900 -0.171 0.000 1.016 209 Y CA 0.021 58.080 58.100 -0.069 0.000 1.196 209 Y CB 1.045 39.463 38.460 -0.069 0.000 1.167 209 Y HN 0.597 nan 8.280 nan 0.000 0.509 210 M N 5.697 125.012 119.600 -0.476 0.000 2.530 210 M HA 0.337 4.817 4.480 -0.000 0.000 0.307 210 M C -1.645 174.435 176.300 -0.366 0.000 1.161 210 M CA -0.785 54.246 55.300 -0.449 0.000 0.903 210 M CB 2.171 34.281 32.600 -0.816 0.000 1.711 210 M HN 0.506 nan 8.290 nan 0.000 0.451 211 Y N 0.750 121.221 120.300 0.284 0.000 2.320 211 Y HA 0.567 5.117 4.550 -0.000 0.000 0.334 211 Y C 0.633 176.790 175.900 0.428 0.000 1.055 211 Y CA -0.812 57.495 58.100 0.346 0.000 1.143 211 Y CB 1.097 39.751 38.460 0.324 0.000 1.193 211 Y HN 0.734 nan 8.280 nan 0.000 0.477 212 A N 2.194 125.244 122.820 0.384 0.000 2.540 212 A HA 0.386 4.705 4.320 -0.000 0.000 0.239 212 A C 1.423 179.126 177.584 0.199 0.000 1.061 212 A CA 0.848 53.036 52.037 0.251 0.000 0.758 212 A CB -0.921 18.178 19.000 0.166 0.000 0.991 212 A HN 1.532 nan 8.150 nan 0.000 0.502 213 G N 0.699 109.525 108.800 0.043 0.000 2.176 213 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.253 213 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.253 213 G C 0.031 174.731 174.900 -0.332 0.000 0.979 213 G CA 0.638 45.634 45.100 -0.174 0.000 0.641 213 G HN 0.820 nan 8.290 nan 0.000 0.530 214 Y N -0.442 119.837 120.300 -0.035 0.000 2.335 214 Y HA 0.621 5.170 4.550 -0.000 0.000 0.323 214 Y C 0.496 176.307 175.900 -0.149 0.000 1.224 214 Y CA -0.762 57.286 58.100 -0.086 0.000 1.241 214 Y CB 0.734 39.142 38.460 -0.086 0.000 1.235 214 Y HN 0.133 nan 8.280 nan 0.000 0.492 215 Y N 1.720 122.099 120.300 0.132 0.000 2.367 215 Y HA 0.271 4.821 4.550 -0.001 0.000 0.342 215 Y C -0.973 175.077 175.900 0.249 0.000 0.979 215 Y CA -0.688 57.558 58.100 0.244 0.000 1.161 215 Y CB 0.228 38.737 38.460 0.083 0.000 1.155 215 Y HN 0.456 nan 8.280 nan 0.000 0.503 216 Y N 5.076 125.661 120.300 0.476 0.000 2.353 216 Y HA 0.335 4.885 4.550 -0.000 0.000 0.340 216 Y C -2.123 173.893 175.900 0.193 0.000 0.972 216 Y CA -2.848 55.425 58.100 0.288 0.000 1.157 216 Y CB 0.994 39.580 38.460 0.210 0.000 1.157 216 Y HN 0.471 nan 8.280 nan 0.000 0.495 217 P HA -0.078 nan 4.420 nan 0.000 0.264 217 P C -0.925 176.194 177.300 -0.302 0.000 1.183 217 P CA 0.401 63.120 63.100 -0.636 0.000 0.763 217 P CB 0.561 31.469 31.700 -1.320 0.000 0.807 218 L N 3.998 125.145 121.223 -0.126 0.000 2.409 218 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 218 L C -0.668 176.260 176.870 0.096 0.000 0.980 218 L CA -0.580 54.248 54.840 -0.020 0.000 0.826 218 L CB 1.600 43.698 42.059 0.065 0.000 1.268 218 L HN 0.338 nan 8.230 nan 0.000 0.407 219 K N 4.143 124.564 120.400 0.034 0.000 2.443 219 K HA 0.698 5.017 4.320 -0.000 0.000 0.252 219 K C -1.908 174.697 176.600 0.007 0.000 0.933 219 K CA -0.557 55.778 56.287 0.079 0.000 0.792 219 K CB 2.316 34.910 32.500 0.157 0.000 1.185 219 K HN 0.426 nan 8.250 nan 0.000 0.425 220 V N 4.212 124.115 119.914 -0.018 0.000 2.487 220 V HA 0.428 4.548 4.120 -0.000 0.000 0.298 220 V C -0.754 175.289 176.094 -0.085 0.000 1.028 220 V CA -0.880 61.414 62.300 -0.010 0.000 0.860 220 V CB 1.748 33.578 31.823 0.011 0.000 0.991 220 V HN 0.536 nan 8.190 nan 0.000 0.427 221 V N 5.254 125.099 119.914 -0.114 0.000 2.495 221 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 221 V C -1.116 174.875 176.094 -0.172 0.000 1.031 221 V CA -0.743 61.400 62.300 -0.262 0.000 0.871 221 V CB 1.700 33.269 31.823 -0.424 0.000 0.988 221 V HN 0.806 nan 8.190 nan 0.000 0.432 222 Y N 3.278 123.405 120.300 -0.289 0.000 2.442 222 Y HA 0.744 5.294 4.550 -0.001 0.000 0.344 222 Y C -0.284 175.489 175.900 -0.211 0.000 0.976 222 Y CA -0.341 57.608 58.100 -0.252 0.000 1.040 222 Y CB 2.310 40.641 38.460 -0.214 0.000 1.228 222 Y HN 0.594 nan 8.280 nan 0.000 0.451 223 S N 4.694 119.686 115.700 -1.180 0.000 2.536 223 S HA 0.440 4.910 4.470 -0.000 0.000 0.287 223 S C -1.705 172.285 174.600 -1.017 0.000 1.101 223 S CA -0.889 56.762 58.200 -0.914 0.000 0.950 223 S CB 1.500 64.381 63.200 -0.531 0.000 1.056 223 S HN 0.687 nan 8.310 nan 0.000 0.481 224 N N 0.319 118.668 118.700 -0.584 0.000 2.258 224 N HA 0.692 5.432 4.740 -0.000 0.000 0.299 224 N C 0.006 175.507 175.510 -0.015 0.000 1.047 224 N CA -0.586 52.343 53.050 -0.202 0.000 0.814 224 N CB 1.795 40.269 38.487 -0.022 0.000 1.413 224 N HN 0.588 nan 8.380 nan 0.000 0.478 225 A N 1.779 124.702 122.820 0.172 0.000 2.108 225 A HA 0.437 4.756 4.320 -0.000 0.000 0.206 225 A C 0.070 177.715 177.584 0.101 0.000 1.212 225 A CA 0.347 52.494 52.037 0.184 0.000 0.843 225 A CB 0.327 19.409 19.000 0.135 0.000 0.902 225 A HN 0.434 nan 8.150 nan 0.000 0.477 226 V N -1.019 118.954 119.914 0.098 0.000 3.225 226 V HA 0.476 4.596 4.120 -0.000 0.000 0.293 226 V C 0.674 176.815 176.094 0.078 0.000 1.405 226 V CA 0.412 62.747 62.300 0.058 0.000 1.038 226 V CB 1.644 33.492 31.823 0.042 0.000 1.123 226 V HN 1.624 nan 8.190 nan 0.000 0.447 227 S N 3.809 119.521 115.700 0.019 0.000 4.046 227 S HA -0.282 4.187 4.470 -0.000 0.000 0.572 227 S C 0.381 174.977 174.600 -0.006 0.000 2.022 227 S CA 1.444 59.571 58.200 -0.121 0.000 4.201 227 S CB -1.486 61.570 63.200 -0.241 0.000 0.438 227 S HN 1.382 nan 8.310 nan 0.000 0.618 228 W N 3.520 124.860 121.300 0.066 0.000 2.181 228 W HA 0.523 5.183 4.660 -0.001 0.000 0.335 228 W C 0.960 177.584 176.519 0.175 0.000 1.310 228 W CA 0.420 57.806 57.345 0.069 0.000 1.226 228 W CB 0.059 29.506 29.460 -0.021 0.000 1.155 228 W HN 0.965 nan 8.180 nan 0.000 0.565 229 G N 1.437 110.514 108.800 0.462 0.000 2.495 229 G HA2 0.672 4.632 3.960 -0.000 0.000 0.318 229 G HA3 0.672 4.632 3.960 -0.000 0.000 0.318 229 G C -1.368 173.679 174.900 0.245 0.000 1.257 229 G CA -0.422 44.912 45.100 0.391 0.000 0.962 229 G HN 0.214 nan 8.290 nan 0.000 0.483 230 T N 0.660 115.310 114.554 0.160 0.000 3.105 230 T HA 0.490 4.840 4.350 -0.000 0.000 0.321 230 T C -1.298 173.361 174.700 -0.068 0.000 1.135 230 T CA -0.397 61.720 62.100 0.028 0.000 1.053 230 T CB 1.694 70.588 68.868 0.043 0.000 1.133 230 T HN 0.589 nan 8.240 nan 0.000 0.463 231 L N 4.342 125.461 121.223 -0.174 0.000 2.564 231 L HA 0.437 4.776 4.340 -0.000 0.000 0.259 231 L C -3.011 173.783 176.870 -0.126 0.000 1.101 231 L CA -1.254 53.433 54.840 -0.255 0.000 0.900 231 L CB 1.556 43.335 42.059 -0.467 0.000 1.110 231 L HN 0.292 nan 8.230 nan 0.000 0.468 232 P HA 0.430 nan 4.420 nan 0.000 0.291 232 P C -0.632 176.775 177.300 0.178 0.000 1.340 232 P CA 0.062 63.201 63.100 0.066 0.000 0.799 232 P CB 0.736 32.472 31.700 0.059 0.000 0.917 233 I N 2.680 123.382 120.570 0.219 0.000 2.359 233 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 233 I C 0.611 176.962 176.117 0.390 0.000 0.987 233 I CA -0.132 61.369 61.300 0.335 0.000 1.225 233 I CB 1.445 39.594 38.000 0.249 0.000 1.366 233 I HN 0.349 nan 8.210 nan 0.000 0.466 234 S N 5.190 121.100 115.700 0.350 0.000 2.651 234 S HA 0.787 5.257 4.470 -0.000 0.000 0.279 234 S C -1.139 173.574 174.600 0.190 0.000 1.148 234 S CA -0.803 57.561 58.200 0.274 0.000 0.837 234 S CB 2.396 65.653 63.200 0.095 0.000 1.138 234 S HN 0.410 nan 8.310 nan 0.000 0.478 235 V N 0.501 120.385 119.914 -0.051 0.000 2.760 235 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 235 V C -1.146 174.764 176.094 -0.305 0.000 1.077 235 V CA -0.520 61.585 62.300 -0.325 0.000 0.910 235 V CB 1.705 33.158 31.823 -0.618 0.000 1.008 235 V HN 1.082 nan 8.190 nan 0.000 0.424 236 E N 5.679 125.698 120.200 -0.302 0.000 2.146 236 E HA 0.485 4.835 4.350 -0.000 0.000 0.282 236 E C -0.878 175.505 176.600 -0.362 0.000 0.989 236 E CA -0.558 55.684 56.400 -0.264 0.000 0.799 236 E CB 1.193 30.774 29.700 -0.199 0.000 1.088 236 E HN 0.688 nan 8.360 nan 0.000 0.397 237 L N 5.420 126.427 121.223 -0.360 0.000 2.466 237 L HA 0.214 4.553 4.340 -0.000 0.000 0.257 237 L C -1.546 175.002 176.870 -0.536 0.000 1.189 237 L CA -1.838 52.674 54.840 -0.546 0.000 0.813 237 L CB 0.166 42.053 42.059 -0.287 0.000 1.118 237 L HN 0.491 nan 8.230 nan 0.000 0.471 238 P HA -0.194 nan 4.420 nan 0.000 0.217 238 P C 0.621 177.776 177.300 -0.241 0.000 1.148 238 P CA 1.274 64.118 63.100 -0.426 0.000 0.828 238 P CB -0.041 31.413 31.700 -0.410 0.000 0.783 239 D N -2.006 118.274 120.400 -0.200 0.000 2.363 239 D HA 0.057 4.696 4.640 -0.000 0.000 0.226 239 D C 1.424 177.658 176.300 -0.111 0.000 1.020 239 D CA 0.708 54.636 54.000 -0.120 0.000 0.892 239 D CB -1.012 39.739 40.800 -0.081 0.000 0.900 239 D HN 0.245 nan 8.370 nan 0.000 0.531 240 G N -0.089 108.625 108.800 -0.143 0.000 2.199 240 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 240 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 240 G C 0.514 175.349 174.900 -0.108 0.000 0.982 240 G CA 0.526 45.555 45.100 -0.118 0.000 0.632 240 G HN 0.813 nan 8.290 nan 0.000 0.529 241 T N -0.792 113.695 114.554 -0.110 0.000 2.904 241 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 241 T C 0.076 174.699 174.700 -0.128 0.000 1.018 241 T CA 0.528 62.571 62.100 -0.095 0.000 1.075 241 T CB 2.063 70.890 68.868 -0.069 0.000 0.986 241 T HN 0.322 nan 8.240 nan 0.000 0.523 242 T N 2.028 116.513 114.554 -0.115 0.000 2.797 242 T HA 0.527 4.877 4.350 -0.000 0.000 0.279 242 T C -0.405 174.198 174.700 -0.162 0.000 0.991 242 T CA -0.633 61.382 62.100 -0.142 0.000 0.979 242 T CB 1.298 70.105 68.868 -0.103 0.000 0.943 242 T HN 0.602 nan 8.240 nan 0.000 0.444 243 V N 3.382 123.138 119.914 -0.262 0.000 2.370 243 V HA 0.517 4.637 4.120 -0.000 0.000 0.283 243 V C -0.036 175.856 176.094 -0.338 0.000 1.023 243 V CA -0.534 61.548 62.300 -0.362 0.000 0.857 243 V CB 1.514 32.931 31.823 -0.677 0.000 0.985 243 V HN 0.958 nan 8.190 nan 0.000 0.443 244 S N 3.530 119.126 115.700 -0.172 0.000 2.502 244 S HA 0.519 4.989 4.470 -0.000 0.000 0.304 244 S C 0.097 174.750 174.600 0.088 0.000 1.097 244 S CA -0.588 57.612 58.200 -0.000 0.000 1.045 244 S CB 1.563 64.778 63.200 0.024 0.000 1.019 244 S HN 0.964 nan 8.310 nan 0.000 0.481 245 D N 1.520 122.098 120.400 0.296 0.000 4.018 245 D HA -0.205 4.435 4.640 -0.000 0.000 0.207 245 D C 0.187 176.720 176.300 0.389 0.000 1.219 245 D CA 1.594 55.776 54.000 0.302 0.000 2.366 245 D CB -0.833 40.057 40.800 0.151 0.000 1.202 245 D HN 0.579 nan 8.370 nan 0.000 0.414 246 N N 0.770 119.618 118.700 0.247 0.000 2.469 246 N HA 0.197 4.937 4.740 -0.000 0.000 0.239 246 N C -0.550 175.105 175.510 0.241 0.000 1.053 246 N CA -0.041 53.151 53.050 0.238 0.000 0.937 246 N CB -0.244 38.321 38.487 0.129 0.000 1.163 246 N HN 0.050 nan 8.380 nan 0.000 0.509 247 F N 0.929 120.971 119.950 0.152 0.000 2.660 247 F HA 0.229 4.756 4.527 -0.001 0.000 0.297 247 F C 1.168 177.094 175.800 0.211 0.000 1.132 247 F CA -0.473 57.661 58.000 0.223 0.000 1.372 247 F CB -0.346 38.790 39.000 0.227 0.000 1.003 247 F HN 0.474 nan 8.300 nan 0.000 0.524 248 E N 0.136 120.479 120.200 0.238 0.000 2.465 248 E HA 0.268 4.618 4.350 -0.000 0.000 0.260 248 E C 1.404 178.022 176.600 0.029 0.000 0.980 248 E CA 1.051 57.505 56.400 0.090 0.000 0.927 248 E CB 0.247 29.988 29.700 0.069 0.000 0.934 248 E HN 0.552 nan 8.360 nan 0.000 0.459 249 G N 3.430 112.163 108.800 -0.112 0.000 2.217 249 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.246 249 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.246 249 G C 0.406 175.109 174.900 -0.329 0.000 0.990 249 G CA 0.508 45.496 45.100 -0.186 0.000 0.627 249 G HN 0.636 nan 8.290 nan 0.000 0.522 250 Y N -0.222 120.018 120.300 -0.101 0.000 2.535 250 Y HA 0.469 5.019 4.550 -0.001 0.000 0.264 250 Y C 1.392 177.196 175.900 -0.159 0.000 1.087 250 Y CA 0.509 58.498 58.100 -0.185 0.000 1.285 250 Y CB 0.861 39.215 38.460 -0.177 0.000 1.200 250 Y HN 0.623 nan 8.280 nan 0.000 0.514 251 V N -2.273 117.590 119.914 -0.086 0.000 2.555 251 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 251 V C -1.424 174.411 176.094 -0.431 0.000 1.038 251 V CA -1.170 61.130 62.300 -0.000 0.000 0.887 251 V CB 1.353 33.283 31.823 0.178 0.000 0.991 251 V HN 0.066 nan 8.190 nan 0.000 0.434 252 Y N 1.120 121.579 120.300 0.264 0.000 2.615 252 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 252 Y C 0.281 176.285 175.900 0.175 0.000 1.089 252 Y CA -0.688 57.492 58.100 0.133 0.000 1.049 252 Y CB 2.625 41.137 38.460 0.087 0.000 1.296 252 Y HN 0.761 nan 8.280 nan 0.000 0.470 253 S N 0.925 116.698 115.700 0.122 0.000 2.568 253 S HA 0.777 5.247 4.470 -0.000 0.000 0.293 253 S C -1.745 172.743 174.600 -0.188 0.000 1.089 253 S CA -0.737 57.545 58.200 0.138 0.000 0.945 253 S CB 1.072 64.308 63.200 0.060 0.000 1.077 253 S HN 0.393 nan 8.310 nan 0.000 0.485 254 F N 1.057 121.106 119.950 0.165 0.000 2.547 254 F HA 0.343 4.870 4.527 -0.000 0.000 0.316 254 F C -0.008 175.825 175.800 0.055 0.000 1.121 254 F CA -0.990 57.026 58.000 0.027 0.000 0.911 254 F CB 1.316 40.245 39.000 -0.119 0.000 1.179 254 F HN 0.364 nan 8.300 nan 0.000 0.443 255 D N 2.046 122.551 120.400 0.176 0.000 2.449 255 D HA 0.015 4.655 4.640 -0.000 0.000 0.236 255 D C -0.327 176.044 176.300 0.118 0.000 1.149 255 D CA 0.280 54.346 54.000 0.110 0.000 0.878 255 D CB 0.543 41.383 40.800 0.067 0.000 1.198 255 D HN 0.357 nan 8.370 nan 0.000 0.446 256 D N 0.815 121.261 120.400 0.078 0.000 2.506 256 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 256 D C -0.090 176.241 176.300 0.051 0.000 1.143 256 D CA 0.665 54.705 54.000 0.067 0.000 0.871 256 D CB 0.416 41.239 40.800 0.039 0.000 1.190 256 D HN 0.191 nan 8.370 nan 0.000 0.459 257 D N 2.179 122.604 120.400 0.040 0.000 2.364 257 D HA 0.122 4.762 4.640 -0.000 0.000 0.251 257 D C 0.651 176.959 176.300 0.014 0.000 1.282 257 D CA -0.430 53.580 54.000 0.017 0.000 0.927 257 D CB 0.195 40.993 40.800 -0.004 0.000 1.267 257 D HN 0.185 nan 8.370 nan 0.000 0.531 258 L N 0.937 122.171 121.223 0.018 0.000 2.551 258 L HA 0.046 4.385 4.340 -0.000 0.000 0.228 258 L C 1.522 178.397 176.870 0.008 0.000 1.153 258 L CA 0.436 55.287 54.840 0.018 0.000 0.851 258 L CB -0.051 42.019 42.059 0.018 0.000 0.959 258 L HN 0.163 nan 8.230 nan 0.000 0.451 259 S N -1.432 114.270 115.700 0.003 0.000 2.540 259 S HA -0.005 4.465 4.470 -0.000 0.000 0.218 259 S C 0.909 175.504 174.600 -0.008 0.000 0.977 259 S CA -0.130 58.069 58.200 -0.001 0.000 0.918 259 S CB 0.057 63.256 63.200 -0.001 0.000 0.806 259 S HN 0.356 nan 8.310 nan 0.000 0.496 260 Q N 1.847 121.639 119.800 -0.014 0.000 2.431 260 Q HA 0.214 4.554 4.340 -0.000 0.000 0.234 260 Q C 0.353 176.340 176.000 -0.021 0.000 1.203 260 Q CA -0.192 55.595 55.803 -0.026 0.000 0.902 260 Q CB 0.110 28.817 28.738 -0.051 0.000 1.455 260 Q HN 0.203 nan 8.270 nan 0.000 0.515 261 S N 2.919 118.610 115.700 -0.014 0.000 2.382 261 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 261 S C 1.238 175.833 174.600 -0.008 0.000 1.027 261 S CA 1.548 59.743 58.200 -0.008 0.000 0.991 261 S CB -0.070 63.127 63.200 -0.005 0.000 0.823 261 S HN 0.817 nan 8.310 nan 0.000 0.469 262 N N 0.641 119.334 118.700 -0.012 0.000 2.383 262 N HA 0.057 4.797 4.740 -0.000 0.000 0.192 262 N C 1.187 176.683 175.510 -0.023 0.000 1.141 262 N CA 0.063 53.110 53.050 -0.005 0.000 0.851 262 N CB -1.163 37.329 38.487 0.009 0.000 0.976 262 N HN 0.347 nan 8.380 nan 0.000 0.465 263 c N 0.151 118.728 118.600 -0.039 0.000 2.435 263 c HA 0.071 4.641 4.570 -0.000 0.000 0.279 263 c C 0.657 174.713 174.090 -0.056 0.000 1.321 263 c CA 0.750 57.039 56.329 -0.065 0.000 1.752 263 c CB -1.381 41.089 42.510 -0.067 0.000 1.959 263 c HN 0.441 nan 8.230 nan 0.000 0.500 264 T N 3.163 117.696 114.554 -0.036 0.000 2.817 264 T HA 0.404 4.753 4.350 -0.000 0.000 0.293 264 T C -0.249 174.411 174.700 -0.066 0.000 0.964 264 T CA 0.194 62.269 62.100 -0.041 0.000 1.085 264 T CB 0.725 69.578 68.868 -0.024 0.000 0.921 264 T HN 0.116 nan 8.240 nan 0.000 0.502 265 I N 6.317 126.820 120.570 -0.111 0.000 2.412 265 I HA 0.272 4.442 4.170 -0.000 0.000 0.279 265 I C -1.933 174.098 176.117 -0.143 0.000 1.063 265 I CA -3.107 58.093 61.300 -0.166 0.000 1.193 265 I CB 0.788 38.605 38.000 -0.304 0.000 1.370 265 I HN 0.336 nan 8.210 nan 0.000 0.479 266 P HA -0.070 nan 4.420 nan 0.000 0.221 266 P C 0.255 177.512 177.300 -0.072 0.000 1.150 266 P CA 1.317 64.378 63.100 -0.064 0.000 0.800 266 P CB 0.407 32.086 31.700 -0.036 0.000 0.787 267 D N -2.141 118.203 120.400 -0.094 0.000 2.364 267 D HA 0.171 4.811 4.640 -0.000 0.000 0.251 267 D C -2.210 173.966 176.300 -0.206 0.000 1.282 267 D CA -2.094 51.840 54.000 -0.111 0.000 0.927 267 D CB 0.708 41.463 40.800 -0.074 0.000 1.267 267 D HN -0.120 nan 8.370 nan 0.000 0.531 268 P HA -0.101 nan 4.420 nan 0.000 0.225 268 P C 1.326 178.174 177.300 -0.753 0.000 1.148 268 P CA 0.776 63.477 63.100 -0.664 0.000 0.779 268 P CB 0.226 31.429 31.700 -0.829 0.000 0.780 269 S N -0.601 114.673 115.700 -0.709 0.000 2.515 269 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 269 S C 1.509 175.914 174.600 -0.325 0.000 0.987 269 S CA 0.817 58.582 58.200 -0.725 0.000 0.936 269 S CB -1.201 61.807 63.200 -0.320 0.000 0.766 269 S HN 0.366 nan 8.310 nan 0.000 0.528 270 I N -3.354 117.092 120.570 -0.207 0.000 4.338 270 I HA 0.404 4.574 4.170 -0.000 0.000 0.329 270 I C 0.803 176.893 176.117 -0.045 0.000 1.378 270 I CA -0.759 60.481 61.300 -0.099 0.000 1.170 270 I CB -0.237 37.719 38.000 -0.074 0.000 1.206 270 I HN 0.166 nan 8.210 nan 0.000 0.432 271 H N 0.000 119.000 119.070 -0.117 0.000 2.539 271 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 271 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 271 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 271 H HN 0.000 nan 8.280 nan 0.000 0.496