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 3he3_1_H DATA FIRST_RESID 28 DATA SEQUENCE KGFDYLIVGA GFAGSVLAER LASSGQRVLI VDRRPHIGGN AYDCYDDAGV DATA SEQUENCE LIHPYGPHIF HTNSKDVFEY LSRFTEWRPY QHRVLASVDG QLLPIPINLD DATA SEQUENCE TVNRLYGLNL TSFQVEEFFA SVAEKVEQVR TSEDVVVSKV GRDLYNKFFR DATA SEQUENCE GYTRKQWGLD PSELDASVTA RVPTRTNRDN RYFADTYQAM PLHGYTRMFQ DATA SEQUENCE NMLSSPNIKV MLNTDYREIA DFIPFQHMIY TGPVDAFFDF CYGKLPYRSL DATA SEQUENCE EFRHETHDTE QLLPTGTVNY PNDYAYTRVS EFKHITGQRH HQTSVVYEYP DATA SEQUENCE RAEGDPYYPV PRPENAELYK KYEALADAAQ DVTFVGRLAT YRYYNMDQVV DATA SEQUENCE AQALATFRRL QGQ 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.527 176.600 -0.121 0.000 0.988 28 K CA 0.000 56.184 56.287 -0.171 0.000 0.838 28 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 29 G N 2.279 111.004 108.800 -0.124 0.000 2.508 29 G HA2 0.458 4.418 3.960 -0.000 0.000 0.217 29 G HA3 0.458 4.418 3.960 -0.000 0.000 0.217 29 G C -0.898 173.706 174.900 -0.494 0.000 2.004 29 G CA -0.145 44.814 45.100 -0.235 0.000 0.750 29 G HN 0.324 nan 8.290 nan 0.000 0.730 30 F N 0.156 120.175 119.950 0.116 0.000 2.581 30 F HA 0.381 4.908 4.527 -0.000 0.000 0.311 30 F C 0.338 176.224 175.800 0.143 0.000 1.113 30 F CA -0.905 57.178 58.000 0.138 0.000 0.935 30 F CB 2.649 41.746 39.000 0.161 0.000 1.232 30 F HN 0.124 nan 8.300 nan 0.000 0.445 31 D N 1.118 121.722 120.400 0.340 0.000 2.103 31 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 31 D C -0.377 175.970 176.300 0.078 0.000 0.978 31 D CA 1.880 55.995 54.000 0.191 0.000 0.829 31 D CB 0.144 41.103 40.800 0.266 0.000 0.981 31 D HN 0.315 nan 8.370 nan 0.000 0.464 32 Y N -0.426 120.023 120.300 0.248 0.000 2.425 32 Y HA 0.370 4.920 4.550 -0.000 0.000 0.344 32 Y C -0.460 175.436 175.900 -0.007 0.000 0.969 32 Y CA -1.250 56.949 58.100 0.165 0.000 1.052 32 Y CB 2.049 40.579 38.460 0.116 0.000 1.215 32 Y HN -0.236 nan 8.280 nan 0.000 0.451 33 L N 5.255 126.437 121.223 -0.069 0.000 2.287 33 L HA 0.613 4.953 4.340 -0.000 0.000 0.287 33 L C -1.275 175.431 176.870 -0.273 0.000 1.022 33 L CA -0.548 54.055 54.840 -0.396 0.000 0.814 33 L CB 0.358 41.780 42.059 -1.062 0.000 1.217 33 L HN 0.510 nan 8.230 nan 0.000 0.420 34 I N 6.207 126.647 120.570 -0.217 0.000 2.330 34 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 34 I C -0.583 175.402 176.117 -0.220 0.000 1.001 34 I CA -0.890 60.302 61.300 -0.179 0.000 1.193 34 I CB 1.722 39.644 38.000 -0.129 0.000 1.345 34 I HN 0.266 nan 8.210 nan 0.000 0.461 35 V N 5.921 125.683 119.914 -0.253 0.000 2.353 35 V HA 0.687 4.807 4.120 -0.000 0.000 0.264 35 V C 0.553 176.466 176.094 -0.303 0.000 1.049 35 V CA -0.231 61.911 62.300 -0.264 0.000 0.896 35 V CB 0.402 32.037 31.823 -0.314 0.000 1.025 35 V HN 1.072 nan 8.190 nan 0.000 0.475 36 G N 4.181 112.837 108.800 -0.240 0.000 3.226 36 G HA2 0.298 4.258 3.960 -0.000 0.000 0.685 36 G HA3 0.298 4.258 3.960 -0.000 0.000 0.685 36 G C -0.150 174.624 174.900 -0.209 0.000 1.207 36 G CA -0.262 44.691 45.100 -0.245 0.000 0.877 36 G HN 1.330 nan 8.290 nan 0.000 0.585 37 A N 1.547 124.232 122.820 -0.225 0.000 2.630 37 A HA 0.770 5.089 4.320 -0.000 0.000 0.290 37 A C 1.513 178.923 177.584 -0.289 0.000 1.267 37 A CA 1.218 53.121 52.037 -0.223 0.000 0.950 37 A CB -0.159 18.699 19.000 -0.237 0.000 1.144 37 A HN 2.134 nan 8.150 nan 0.000 0.527 38 G N -1.157 107.502 108.800 -0.235 0.000 2.486 38 G HA2 0.331 4.291 3.960 -0.000 0.000 0.272 38 G HA3 0.331 4.291 3.960 -0.000 0.000 0.272 38 G C 0.659 175.570 174.900 0.018 0.000 1.426 38 G CA -0.337 44.629 45.100 -0.223 0.000 1.058 38 G HN 0.185 nan 8.290 nan 0.000 0.531 39 F N 0.657 120.734 119.950 0.213 0.000 2.091 39 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 39 F C 3.073 178.954 175.800 0.134 0.000 1.103 39 F CA 1.949 60.121 58.000 0.287 0.000 1.228 39 F CB -0.167 38.971 39.000 0.230 0.000 0.984 39 F HN 0.343 nan 8.300 nan 0.000 0.477 40 A N 0.125 123.100 122.820 0.260 0.000 1.858 40 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 40 A C 2.509 180.125 177.584 0.054 0.000 1.190 40 A CA 1.893 54.009 52.037 0.133 0.000 0.617 40 A CB -1.652 17.399 19.000 0.086 0.000 0.827 40 A HN 0.414 nan 8.150 nan 0.000 0.443 41 G N -1.007 107.792 108.800 -0.001 0.000 2.418 41 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.217 41 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.217 41 G C 1.836 176.710 174.900 -0.043 0.000 1.158 41 G CA 1.366 46.431 45.100 -0.058 0.000 0.771 41 G HN 0.492 nan 8.290 nan 0.000 0.545 42 S N -0.125 115.579 115.700 0.006 0.000 2.371 42 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 42 S C 2.498 177.080 174.600 -0.030 0.000 1.029 42 S CA 0.945 59.149 58.200 0.006 0.000 0.978 42 S CB -0.230 63.058 63.200 0.147 0.000 0.833 42 S HN 0.157 nan 8.310 nan 0.000 0.466 43 V N 2.070 122.005 119.914 0.035 0.000 2.332 43 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 43 V C 2.157 178.208 176.094 -0.073 0.000 1.055 43 V CA 1.551 63.872 62.300 0.034 0.000 1.038 43 V CB -0.601 31.275 31.823 0.090 0.000 0.651 43 V HN 0.395 nan 8.190 nan 0.000 0.450 44 L N -0.400 120.773 121.223 -0.083 0.000 2.072 44 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 44 L C 2.692 179.441 176.870 -0.202 0.000 1.079 44 L CA 1.386 56.137 54.840 -0.148 0.000 0.752 44 L CB -0.692 41.314 42.059 -0.088 0.000 0.906 44 L HN 0.345 nan 8.230 nan 0.000 0.436 45 A N -0.397 122.334 122.820 -0.149 0.000 1.892 45 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 45 A C 2.312 179.808 177.584 -0.146 0.000 1.188 45 A CA 2.014 53.967 52.037 -0.140 0.000 0.631 45 A CB -0.554 18.381 19.000 -0.107 0.000 0.822 45 A HN 0.427 nan 8.150 nan 0.000 0.447 46 E N -0.198 119.911 120.200 -0.151 0.000 2.106 46 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 46 E C 2.155 178.665 176.600 -0.150 0.000 0.984 46 E CA 0.805 57.126 56.400 -0.133 0.000 0.806 46 E CB -0.206 29.385 29.700 -0.182 0.000 0.750 46 E HN 0.450 nan 8.360 nan 0.000 0.458 47 R N 0.096 120.413 120.500 -0.305 0.000 2.062 47 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 47 R C 2.456 178.408 176.300 -0.580 0.000 1.128 47 R CA 0.505 56.206 56.100 -0.665 0.000 0.960 47 R CB -0.878 28.591 30.300 -1.385 0.000 0.855 47 R HN 0.208 nan 8.270 nan 0.000 0.432 48 L N 0.794 121.773 121.223 -0.406 0.000 2.046 48 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 48 L C 2.434 179.280 176.870 -0.040 0.000 1.077 48 L CA 1.874 56.623 54.840 -0.152 0.000 0.747 48 L CB -1.317 40.562 42.059 -0.299 0.000 0.896 48 L HN 0.149 nan 8.230 nan 0.000 0.432 49 A N -0.967 121.817 122.820 -0.059 0.000 1.969 49 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 49 A C 2.398 179.992 177.584 0.017 0.000 1.169 49 A CA 1.573 53.612 52.037 0.003 0.000 0.635 49 A CB -0.690 18.307 19.000 -0.005 0.000 0.810 49 A HN 0.539 nan 8.150 nan 0.000 0.445 50 S N 0.022 115.717 115.700 -0.009 0.000 2.515 50 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 50 S C 1.394 176.028 174.600 0.057 0.000 0.987 50 S CA 1.160 59.374 58.200 0.023 0.000 0.936 50 S CB -0.473 62.738 63.200 0.018 0.000 0.766 50 S HN 0.861 nan 8.310 nan 0.000 0.528 51 S N -0.808 114.938 115.700 0.078 0.000 2.602 51 S HA 0.605 5.075 4.470 -0.000 0.000 0.240 51 S C 1.267 175.935 174.600 0.113 0.000 0.992 51 S CA 0.137 58.413 58.200 0.127 0.000 0.971 51 S CB 0.044 63.380 63.200 0.227 0.000 0.855 51 S HN 1.303 nan 8.310 nan 0.000 0.481 52 G N 0.898 109.753 108.800 0.092 0.000 2.176 52 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 52 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 52 G C -0.142 174.825 174.900 0.112 0.000 0.986 52 G CA -0.332 44.822 45.100 0.090 0.000 0.643 52 G HN 0.493 nan 8.290 nan 0.000 0.522 53 Q N 0.658 120.541 119.800 0.138 0.000 2.314 53 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 53 Q C 0.644 176.759 176.000 0.192 0.000 0.954 53 Q CA -0.049 55.873 55.803 0.198 0.000 0.890 53 Q CB 0.725 29.623 28.738 0.267 0.000 1.210 53 Q HN 0.489 nan 8.270 nan 0.000 0.410 54 R N 1.228 121.864 120.500 0.227 0.000 2.248 54 R HA 0.323 4.663 4.340 -0.000 0.000 0.328 54 R C -0.520 176.014 176.300 0.390 0.000 1.067 54 R CA -0.213 56.045 56.100 0.264 0.000 0.924 54 R CB 0.564 30.988 30.300 0.208 0.000 1.013 54 R HN 0.256 nan 8.270 nan 0.000 0.454 55 V N 5.228 125.323 119.914 0.302 0.000 2.513 55 V HA 0.287 4.407 4.120 -0.000 0.000 0.299 55 V C -0.662 175.433 176.094 0.001 0.000 1.035 55 V CA -0.911 61.496 62.300 0.179 0.000 0.889 55 V CB 1.818 33.675 31.823 0.056 0.000 0.988 55 V HN 0.469 nan 8.190 nan 0.000 0.440 56 L N 6.622 127.642 121.223 -0.339 0.000 2.294 56 L HA 0.632 4.972 4.340 -0.000 0.000 0.283 56 L C -0.650 176.013 176.870 -0.344 0.000 1.015 56 L CA 0.070 54.545 54.840 -0.609 0.000 0.831 56 L CB 1.038 42.283 42.059 -1.357 0.000 1.217 56 L HN 0.663 nan 8.230 nan 0.000 0.420 57 I N 5.552 125.984 120.570 -0.231 0.000 2.336 57 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 57 I C -1.152 174.856 176.117 -0.182 0.000 0.991 57 I CA -0.498 60.689 61.300 -0.188 0.000 1.227 57 I CB 1.546 39.460 38.000 -0.143 0.000 1.366 57 I HN 0.519 nan 8.210 nan 0.000 0.466 58 V N 7.468 127.274 119.914 -0.180 0.000 2.769 58 V HA 0.632 4.751 4.120 -0.000 0.000 0.312 58 V C -1.281 174.725 176.094 -0.146 0.000 1.061 58 V CA -0.242 61.969 62.300 -0.149 0.000 0.931 58 V CB 2.068 33.815 31.823 -0.126 0.000 1.010 58 V HN 0.815 nan 8.190 nan 0.000 0.433 59 D N 3.424 123.737 120.400 -0.144 0.000 2.859 59 D HA 0.292 4.931 4.640 -0.000 0.000 0.223 59 D C 0.550 176.759 176.300 -0.152 0.000 1.218 59 D CA -0.521 53.377 54.000 -0.169 0.000 0.850 59 D CB 2.294 42.952 40.800 -0.238 0.000 1.656 59 D HN 0.689 nan 8.370 nan 0.000 0.484 60 R N 2.679 123.100 120.500 -0.133 0.000 2.235 60 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 60 R C 0.179 176.390 176.300 -0.149 0.000 1.059 60 R CA 0.289 56.324 56.100 -0.108 0.000 0.997 60 R CB 0.294 30.552 30.300 -0.070 0.000 0.884 60 R HN 0.204 nan 8.270 nan 0.000 0.462 61 R N 0.989 121.344 120.500 -0.242 0.000 2.577 61 R HA 0.157 4.497 4.340 -0.000 0.000 0.269 61 R C -1.904 174.187 176.300 -0.349 0.000 1.084 61 R CA -1.844 54.050 56.100 -0.344 0.000 1.163 61 R CB 0.614 30.539 30.300 -0.625 0.000 1.100 61 R HN 0.024 nan 8.270 nan 0.000 0.547 62 P HA 0.038 nan 4.420 nan 0.000 0.253 62 P C -1.289 175.896 177.300 -0.191 0.000 1.260 62 P CA 0.528 63.523 63.100 -0.176 0.000 0.800 62 P CB 0.060 31.723 31.700 -0.062 0.000 1.162 63 H N -2.226 116.660 119.070 -0.307 0.000 3.017 63 H HA 0.539 5.095 4.556 -0.000 0.000 0.346 63 H C -0.045 175.054 175.328 -0.382 0.000 1.286 63 H CA -1.480 54.316 56.048 -0.420 0.000 1.120 63 H CB 0.247 29.452 29.762 -0.928 0.000 1.860 63 H HN -0.190 nan 8.280 nan 0.000 0.542 64 I N -1.781 118.702 120.570 -0.146 0.000 3.244 64 I HA 0.673 4.843 4.170 -0.000 0.000 0.314 64 I C 1.166 177.124 176.117 -0.266 0.000 1.043 64 I CA -0.248 60.919 61.300 -0.221 0.000 1.099 64 I CB 0.787 38.685 38.000 -0.170 0.000 1.449 64 I HN 1.100 nan 8.210 nan 0.000 0.625 65 G N 0.525 108.889 108.800 -0.726 0.000 2.213 65 G HA2 0.006 3.966 3.960 -0.000 0.000 0.236 65 G HA3 0.006 3.966 3.960 -0.000 0.000 0.236 65 G C 0.913 175.353 174.900 -0.768 0.000 0.991 65 G CA 0.136 44.450 45.100 -1.310 0.000 0.629 65 G HN 2.157 nan 8.290 nan 0.000 0.517 66 G N 0.752 109.305 108.800 -0.412 0.000 2.574 66 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.282 66 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.282 66 G C 0.852 175.615 174.900 -0.228 0.000 1.257 66 G CA 0.835 45.763 45.100 -0.286 0.000 0.956 66 G HN 1.131 nan 8.290 nan 0.000 0.560 67 N N 0.772 119.327 118.700 -0.242 0.000 2.272 67 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 67 N C 2.273 177.568 175.510 -0.358 0.000 1.014 67 N CA 1.944 54.846 53.050 -0.247 0.000 0.870 67 N CB -0.545 37.956 38.487 0.024 0.000 0.975 67 N HN 1.034 nan 8.380 nan 0.000 0.433 68 A N -0.171 122.378 122.820 -0.450 0.000 2.238 68 A HA -0.041 4.278 4.320 -0.000 0.000 0.208 68 A C 0.499 177.792 177.584 -0.485 0.000 1.177 68 A CA -0.335 51.266 52.037 -0.727 0.000 0.804 68 A CB -0.638 18.115 19.000 -0.411 0.000 0.823 68 A HN 0.331 nan 8.150 nan 0.000 0.482 69 Y N 2.519 122.589 120.300 -0.383 0.000 2.712 69 Y HA 0.291 4.841 4.550 -0.000 0.000 0.333 69 Y C -0.229 175.462 175.900 -0.348 0.000 1.225 69 Y CA -0.302 57.605 58.100 -0.321 0.000 1.499 69 Y CB 0.363 38.639 38.460 -0.307 0.000 1.288 69 Y HN 0.485 nan 8.280 nan 0.000 0.575 70 D N 4.563 124.371 120.400 -0.987 0.000 2.645 70 D HA 0.544 5.184 4.640 -0.000 0.000 0.228 70 D C -1.078 174.607 176.300 -1.024 0.000 1.148 70 D CA -0.606 52.851 54.000 -0.905 0.000 0.860 70 D CB 0.965 41.450 40.800 -0.524 0.000 1.548 70 D HN 0.750 nan 8.370 nan 0.000 0.460 71 C N -1.347 117.493 119.300 -0.767 0.000 3.332 71 C HA 0.731 5.191 4.460 -0.000 0.000 0.329 71 C C -1.347 173.380 174.990 -0.440 0.000 1.434 71 C CA -1.089 57.623 59.018 -0.510 0.000 1.314 71 C CB 0.204 27.698 27.740 -0.410 0.000 1.664 71 C HN 0.605 nan 8.230 nan 0.000 0.457 72 Y N 2.161 122.334 120.300 -0.211 0.000 2.341 72 Y HA 0.434 4.984 4.550 -0.000 0.000 0.340 72 Y C 0.913 176.723 175.900 -0.149 0.000 0.997 72 Y CA 0.390 58.395 58.100 -0.158 0.000 1.149 72 Y CB 0.770 39.172 38.460 -0.096 0.000 1.171 72 Y HN 0.831 nan 8.280 nan 0.000 0.494 73 D N 0.374 120.731 120.400 -0.071 0.000 2.414 73 D HA -0.032 4.608 4.640 -0.000 0.000 0.251 73 D C 0.450 176.738 176.300 -0.020 0.000 1.252 73 D CA -0.244 53.702 54.000 -0.089 0.000 0.999 73 D CB 0.597 41.311 40.800 -0.145 0.000 1.093 73 D HN 0.417 nan 8.370 nan 0.000 0.515 74 D N -0.506 119.876 120.400 -0.030 0.000 2.190 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 74 D C 1.682 177.994 176.300 0.020 0.000 0.992 74 D CA 1.974 55.972 54.000 -0.003 0.000 0.854 74 D CB -0.460 40.334 40.800 -0.009 0.000 0.936 74 D HN 0.556 nan 8.370 nan 0.000 0.462 75 A N -0.575 122.247 122.820 0.002 0.000 2.208 75 A HA 0.406 4.726 4.320 -0.000 0.000 0.209 75 A C 1.742 179.400 177.584 0.124 0.000 1.161 75 A CA 1.040 53.093 52.037 0.027 0.000 0.782 75 A CB -0.137 18.823 19.000 -0.065 0.000 0.816 75 A HN 0.257 nan 8.150 nan 0.000 0.477 76 G N -1.387 107.486 108.800 0.122 0.000 2.132 76 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.228 76 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.228 76 G C -0.020 175.043 174.900 0.272 0.000 1.000 76 G CA 0.077 45.333 45.100 0.260 0.000 0.693 76 G HN 0.828 nan 8.290 nan 0.000 0.515 77 V N 0.746 120.649 119.914 -0.019 0.000 2.532 77 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 77 V C 0.650 176.568 176.094 -0.294 0.000 1.041 77 V CA -1.029 61.163 62.300 -0.180 0.000 0.926 77 V CB 1.793 33.425 31.823 -0.318 0.000 0.992 77 V HN 0.396 nan 8.190 nan 0.000 0.457 78 L N 7.086 128.035 121.223 -0.457 0.000 2.385 78 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 78 L C -0.224 176.321 176.870 -0.540 0.000 1.106 78 L CA 0.629 55.017 54.840 -0.752 0.000 0.856 78 L CB -0.273 41.373 42.059 -0.687 0.000 1.186 78 L HN 0.660 nan 8.230 nan 0.000 0.453 79 I N 0.970 121.146 120.570 -0.657 0.000 3.170 79 I HA 0.539 4.709 4.170 -0.000 0.000 0.312 79 I C -0.961 174.635 176.117 -0.868 0.000 1.085 79 I CA -0.819 59.821 61.300 -1.101 0.000 0.999 79 I CB 2.122 39.620 38.000 -0.838 0.000 1.233 79 I HN 0.517 nan 8.210 nan 0.000 0.467 80 H N 2.041 120.172 119.070 -1.566 0.000 2.718 80 H HA 0.288 4.844 4.556 -0.000 0.000 0.295 80 H C -2.126 172.948 175.328 -0.424 0.000 1.051 80 H CA -1.892 53.755 56.048 -0.669 0.000 1.260 80 H CB 1.393 31.048 29.762 -0.179 0.000 1.403 80 H HN 0.444 nan 8.280 nan 0.000 0.488 81 P HA -0.201 nan 4.420 nan 0.000 0.217 81 P C -0.042 176.769 177.300 -0.814 0.000 1.148 81 P CA 1.511 64.240 63.100 -0.618 0.000 0.828 81 P CB 0.071 31.249 31.700 -0.870 0.000 0.783 82 Y N -1.149 118.917 120.300 -0.390 0.000 2.801 82 Y HA 0.529 5.079 4.550 -0.000 0.000 0.318 82 Y C 1.314 176.967 175.900 -0.413 0.000 1.073 82 Y CA -0.261 57.416 58.100 -0.706 0.000 1.360 82 Y CB -0.055 38.270 38.460 -0.226 0.000 1.220 82 Y HN -0.071 nan 8.280 nan 0.000 0.536 83 G N 1.402 110.089 108.800 -0.188 0.000 2.699 83 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.686 83 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.686 83 G C -3.078 172.149 174.900 0.546 0.000 1.301 83 G CA -1.509 43.758 45.100 0.277 0.000 0.816 83 G HN 0.007 nan 8.290 nan 0.000 0.595 84 P HA 0.203 nan 4.420 nan 0.000 0.266 84 P C -0.646 176.928 177.300 0.456 0.000 1.215 84 P CA 0.482 63.852 63.100 0.450 0.000 0.763 84 P CB 0.242 32.006 31.700 0.108 0.000 0.806 85 H N 3.190 122.658 119.070 0.663 0.000 2.691 85 H HA 0.404 4.960 4.556 -0.000 0.000 0.281 85 H C 0.005 175.684 175.328 0.586 0.000 1.121 85 H CA -0.406 55.912 56.048 0.450 0.000 1.254 85 H CB -0.063 29.782 29.762 0.138 0.000 1.390 85 H HN 0.259 nan 8.280 nan 0.000 0.491 86 I N 3.316 124.176 120.570 0.484 0.000 2.331 86 I HA 0.100 4.270 4.170 -0.000 0.000 0.292 86 I C -0.210 176.224 176.117 0.528 0.000 0.998 86 I CA -0.440 61.164 61.300 0.508 0.000 1.267 86 I CB 0.348 38.532 38.000 0.306 0.000 1.386 86 I HN 0.401 nan 8.210 nan 0.000 0.476 87 F N 7.571 127.804 119.950 0.471 0.000 2.420 87 F HA 0.490 5.017 4.527 -0.000 0.000 0.352 87 F C 0.056 175.978 175.800 0.202 0.000 1.108 87 F CA 0.002 58.206 58.000 0.340 0.000 1.162 87 F CB 0.164 39.468 39.000 0.506 0.000 1.118 87 F HN 0.655 nan 8.300 nan 0.000 0.510 88 H N 1.484 120.044 119.070 -0.850 0.000 3.038 88 H HA 0.641 5.197 4.556 -0.000 0.000 0.362 88 H C -1.234 173.616 175.328 -0.797 0.000 1.167 88 H CA -1.021 54.597 56.048 -0.715 0.000 1.197 88 H CB 1.872 31.151 29.762 -0.805 0.000 1.840 88 H HN 0.573 nan 8.280 nan 0.000 0.540 89 T N 1.000 115.278 114.554 -0.460 0.000 2.885 89 T HA 0.245 4.595 4.350 -0.000 0.000 0.322 89 T C -0.432 174.249 174.700 -0.031 0.000 1.387 89 T CA -0.776 61.135 62.100 -0.315 0.000 1.041 89 T CB 1.419 70.112 68.868 -0.291 0.000 1.287 89 T HN 0.755 nan 8.240 nan 0.000 0.491 90 N N 1.063 119.756 118.700 -0.012 0.000 2.299 90 N HA 0.115 4.855 4.740 -0.000 0.000 0.187 90 N C 0.224 175.816 175.510 0.137 0.000 1.099 90 N CA 0.108 53.194 53.050 0.061 0.000 0.867 90 N CB 0.741 39.229 38.487 0.002 0.000 0.974 90 N HN 0.490 nan 8.380 nan 0.000 0.477 91 S N 1.104 116.848 115.700 0.074 0.000 2.416 91 S HA 0.133 4.603 4.470 -0.000 0.000 0.287 91 S C 1.284 175.882 174.600 -0.003 0.000 1.139 91 S CA -0.509 57.719 58.200 0.047 0.000 1.058 91 S CB 1.041 64.242 63.200 0.000 0.000 0.967 91 S HN 0.111 nan 8.310 nan 0.000 0.495 92 K N 3.790 124.206 120.400 0.026 0.000 2.032 92 K HA -0.165 4.154 4.320 -0.000 0.000 0.209 92 K C 0.832 177.395 176.600 -0.062 0.000 1.048 92 K CA 2.058 58.278 56.287 -0.112 0.000 0.927 92 K CB -0.264 32.270 32.500 0.057 0.000 0.712 92 K HN 0.664 nan 8.250 nan 0.000 0.441 93 D N 0.394 120.800 120.400 0.010 0.000 2.116 93 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 93 D C 1.995 178.343 176.300 0.081 0.000 0.998 93 D CA 1.231 55.256 54.000 0.042 0.000 0.836 93 D CB -0.294 40.528 40.800 0.036 0.000 0.951 93 D HN 0.066 nan 8.370 nan 0.000 0.449 94 V N 0.611 120.570 119.914 0.075 0.000 2.295 94 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 94 V C 2.199 178.426 176.094 0.221 0.000 1.049 94 V CA 1.353 63.745 62.300 0.154 0.000 1.024 94 V CB -0.631 31.266 31.823 0.123 0.000 0.648 94 V HN 0.108 nan 8.190 nan 0.000 0.447 95 F N 0.974 120.887 119.950 -0.062 0.000 2.171 95 F HA -0.174 4.352 4.527 -0.000 0.000 0.300 95 F C 2.449 178.210 175.800 -0.065 0.000 1.090 95 F CA 1.933 59.839 58.000 -0.155 0.000 1.293 95 F CB -0.004 38.605 39.000 -0.651 0.000 1.013 95 F HN 0.213 nan 8.300 nan 0.000 0.486 96 E N -1.088 119.100 120.200 -0.020 0.000 2.107 96 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 96 E C 1.896 178.476 176.600 -0.033 0.000 0.982 96 E CA 1.162 57.536 56.400 -0.043 0.000 0.809 96 E CB -0.541 29.170 29.700 0.019 0.000 0.756 96 E HN 0.604 nan 8.360 nan 0.000 0.459 97 Y N 1.670 121.945 120.300 -0.043 0.000 2.097 97 Y HA -0.247 4.303 4.550 -0.000 0.000 0.282 97 Y C 2.048 177.946 175.900 -0.004 0.000 1.152 97 Y CA 1.211 59.304 58.100 -0.013 0.000 1.136 97 Y CB -0.265 38.233 38.460 0.064 0.000 0.975 97 Y HN -0.044 nan 8.280 nan 0.000 0.498 98 L N 0.062 121.284 121.223 -0.003 0.000 2.131 98 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 98 L C 2.539 179.313 176.870 -0.159 0.000 1.092 98 L CA 1.813 56.637 54.840 -0.026 0.000 0.759 98 L CB -1.533 40.607 42.059 0.134 0.000 0.903 98 L HN 0.234 nan 8.230 nan 0.000 0.435 99 S N -0.687 114.921 115.700 -0.153 0.000 2.465 99 S HA -0.171 4.299 4.470 -0.000 0.000 0.241 99 S C 1.852 176.249 174.600 -0.338 0.000 1.000 99 S CA 0.862 58.981 58.200 -0.135 0.000 0.964 99 S CB -0.212 62.912 63.200 -0.127 0.000 0.763 99 S HN 0.482 nan 8.310 nan 0.000 0.512 100 R N -0.470 119.673 120.500 -0.596 0.000 2.240 100 R HA 0.095 4.435 4.340 -0.000 0.000 0.203 100 R C 0.561 176.280 176.300 -0.970 0.000 1.011 100 R CA 0.755 56.345 56.100 -0.849 0.000 1.007 100 R CB -0.143 29.452 30.300 -1.175 0.000 0.911 100 R HN 0.459 nan 8.270 nan 0.000 0.468 101 F N -0.671 119.068 119.950 -0.352 0.000 2.688 101 F HA 0.294 4.821 4.527 -0.000 0.000 0.310 101 F C 0.478 176.056 175.800 -0.370 0.000 1.098 101 F CA -0.370 57.428 58.000 -0.337 0.000 1.228 101 F CB 1.237 40.013 39.000 -0.372 0.000 1.042 101 F HN -0.220 nan 8.300 nan 0.000 0.557 102 T N -0.481 113.862 114.554 -0.351 0.000 2.827 102 T HA 0.281 4.631 4.350 -0.000 0.000 0.328 102 T C -1.256 173.046 174.700 -0.664 0.000 1.598 102 T CA -0.547 61.253 62.100 -0.500 0.000 1.043 102 T CB 1.530 69.980 68.868 -0.697 0.000 1.447 102 T HN 0.069 nan 8.240 nan 0.000 0.491 103 E N 0.642 120.509 120.200 -0.555 0.000 2.302 103 E HA 0.608 4.957 4.350 -0.000 0.000 0.255 103 E C -1.160 175.038 176.600 -0.670 0.000 1.099 103 E CA -0.696 55.425 56.400 -0.466 0.000 0.929 103 E CB 1.168 30.765 29.700 -0.171 0.000 1.203 103 E HN 0.508 nan 8.360 nan 0.000 0.459 104 W N 0.510 121.782 121.300 -0.047 0.000 2.785 104 W HA 0.390 5.050 4.660 -0.000 0.000 0.333 104 W C -0.325 176.212 176.519 0.031 0.000 1.062 104 W CA -0.770 56.585 57.345 0.016 0.000 1.233 104 W CB 1.254 30.810 29.460 0.161 0.000 1.413 104 W HN 0.129 nan 8.180 nan 0.000 0.489 105 R N 3.716 124.388 120.500 0.288 0.000 2.215 105 R HA 0.387 4.727 4.340 -0.000 0.000 0.336 105 R C -2.533 173.958 176.300 0.317 0.000 0.996 105 R CA -1.717 54.511 56.100 0.213 0.000 0.847 105 R CB 0.908 31.268 30.300 0.101 0.000 1.127 105 R HN 0.099 nan 8.270 nan 0.000 0.465 106 P HA -0.022 nan 4.420 nan 0.000 0.264 106 P C -1.624 175.878 177.300 0.336 0.000 1.193 106 P CA 0.345 63.605 63.100 0.266 0.000 0.763 106 P CB 0.185 31.992 31.700 0.178 0.000 0.810 107 Y N 1.781 122.188 120.300 0.178 0.000 2.390 107 Y HA 0.279 4.828 4.550 -0.000 0.000 0.324 107 Y C -1.453 174.567 175.900 0.199 0.000 1.151 107 Y CA -0.583 57.628 58.100 0.186 0.000 1.053 107 Y CB 1.613 40.206 38.460 0.222 0.000 1.277 107 Y HN 0.306 nan 8.280 nan 0.000 0.432 108 Q N 5.102 124.695 119.800 -0.344 0.000 2.394 108 Q HA 0.211 4.551 4.340 -0.000 0.000 0.259 108 Q C -1.253 174.407 176.000 -0.567 0.000 1.021 108 Q CA -0.948 54.659 55.803 -0.326 0.000 0.805 108 Q CB 1.274 29.942 28.738 -0.117 0.000 1.226 108 Q HN 0.694 nan 8.270 nan 0.000 0.476 109 H N 2.556 121.261 119.070 -0.608 0.000 2.848 109 H HA 0.214 4.769 4.556 -0.000 0.000 0.341 109 H C -0.762 174.423 175.328 -0.238 0.000 1.060 109 H CA 0.600 56.378 56.048 -0.450 0.000 1.444 109 H CB 0.496 30.228 29.762 -0.050 0.000 1.446 109 H HN 0.414 nan 8.280 nan 0.000 0.583 110 R N 3.334 123.453 120.500 -0.635 0.000 2.575 110 R HA 0.534 4.874 4.340 -0.000 0.000 0.293 110 R C -1.381 174.535 176.300 -0.639 0.000 0.983 110 R CA -0.966 54.840 56.100 -0.490 0.000 0.887 110 R CB 2.092 32.230 30.300 -0.270 0.000 1.184 110 R HN 0.345 nan 8.270 nan 0.000 0.445 111 V N 3.722 123.344 119.914 -0.487 0.000 2.769 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 111 V C -1.071 174.855 176.094 -0.280 0.000 1.061 111 V CA -0.950 61.073 62.300 -0.462 0.000 0.931 111 V CB 2.122 33.576 31.823 -0.616 0.000 1.010 111 V HN 0.425 nan 8.190 nan 0.000 0.433 112 L N 2.995 124.062 121.223 -0.259 0.000 2.385 112 L HA 0.820 5.160 4.340 -0.000 0.000 0.273 112 L C 0.180 176.938 176.870 -0.188 0.000 0.990 112 L CA -0.517 54.210 54.840 -0.188 0.000 0.821 112 L CB 1.579 43.532 42.059 -0.176 0.000 1.279 112 L HN 0.828 nan 8.230 nan 0.000 0.412 113 A N 1.914 124.673 122.820 -0.101 0.000 2.290 113 A HA 0.565 4.885 4.320 -0.000 0.000 0.310 113 A C 0.151 177.670 177.584 -0.109 0.000 1.202 113 A CA -0.337 51.650 52.037 -0.084 0.000 0.837 113 A CB 0.690 19.757 19.000 0.112 0.000 1.139 113 A HN 0.647 nan 8.150 nan 0.000 0.509 114 S N 2.651 118.226 115.700 -0.208 0.000 2.701 114 S HA 0.427 4.897 4.470 -0.000 0.000 0.317 114 S C -0.563 173.982 174.600 -0.091 0.000 1.149 114 S CA -0.323 57.797 58.200 -0.134 0.000 1.052 114 S CB -0.901 62.219 63.200 -0.133 0.000 1.257 114 S HN 0.621 nan 8.310 nan 0.000 0.532 115 V N 5.077 124.911 119.914 -0.133 0.000 2.483 115 V HA 0.395 4.515 4.120 -0.000 0.000 0.297 115 V C -0.323 175.681 176.094 -0.149 0.000 1.027 115 V CA -0.755 61.412 62.300 -0.222 0.000 0.855 115 V CB 1.546 33.054 31.823 -0.524 0.000 0.995 115 V HN 0.841 nan 8.190 nan 0.000 0.424 116 D N 3.995 124.326 120.400 -0.115 0.000 2.800 116 D HA -0.169 4.470 4.640 -0.000 0.000 0.232 116 D C 1.303 177.578 176.300 -0.041 0.000 1.137 116 D CA 1.845 55.800 54.000 -0.074 0.000 0.718 116 D CB -1.163 39.586 40.800 -0.084 0.000 1.084 116 D HN 1.479 nan 8.370 nan 0.000 0.432 117 G N -0.668 108.120 108.800 -0.021 0.000 2.155 117 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 117 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 117 G C 0.234 175.133 174.900 -0.001 0.000 0.983 117 G CA 0.945 46.047 45.100 0.004 0.000 0.676 117 G HN 0.542 nan 8.290 nan 0.000 0.528 118 Q N -1.285 118.503 119.800 -0.020 0.000 2.378 118 Q HA 0.770 5.110 4.340 -0.000 0.000 0.276 118 Q C -0.193 175.790 176.000 -0.029 0.000 1.083 118 Q CA -0.984 54.806 55.803 -0.022 0.000 0.856 118 Q CB 1.792 30.512 28.738 -0.029 0.000 1.383 118 Q HN 0.244 nan 8.270 nan 0.000 0.458 119 L N 2.412 123.616 121.223 -0.032 0.000 2.301 119 L HA 0.384 4.724 4.340 -0.000 0.000 0.278 119 L C -1.322 175.525 176.870 -0.039 0.000 1.022 119 L CA -0.605 54.204 54.840 -0.051 0.000 0.854 119 L CB 0.513 42.533 42.059 -0.065 0.000 1.226 119 L HN 0.232 nan 8.230 nan 0.000 0.429 120 L N 4.745 125.963 121.223 -0.008 0.000 2.334 120 L HA 0.636 4.976 4.340 -0.000 0.000 0.273 120 L C -2.168 174.691 176.870 -0.019 0.000 1.013 120 L CA -2.587 52.263 54.840 0.017 0.000 0.816 120 L CB 1.109 43.240 42.059 0.121 0.000 1.278 120 L HN 0.195 nan 8.230 nan 0.000 0.431 121 P HA 0.180 nan 4.420 nan 0.000 0.265 121 P C -0.854 176.346 177.300 -0.166 0.000 1.193 121 P CA 0.200 63.232 63.100 -0.113 0.000 0.765 121 P CB 0.527 32.160 31.700 -0.110 0.000 0.823 122 I N 4.854 125.330 120.570 -0.157 0.000 2.534 122 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 122 I C -2.735 173.336 176.117 -0.077 0.000 1.077 122 I CA -3.390 57.794 61.300 -0.194 0.000 1.051 122 I CB 2.033 39.925 38.000 -0.179 0.000 1.234 122 I HN 0.163 nan 8.210 nan 0.000 0.425 123 P HA 0.124 nan 4.420 nan 0.000 0.266 123 P C -0.459 176.696 177.300 -0.242 0.000 1.193 123 P CA 0.225 63.186 63.100 -0.232 0.000 0.770 123 P CB 0.282 31.839 31.700 -0.238 0.000 0.836 124 I N 2.753 123.150 120.570 -0.289 0.000 2.668 124 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 124 I C 1.132 177.188 176.117 -0.102 0.000 1.168 124 I CA 0.634 61.759 61.300 -0.291 0.000 1.424 124 I CB -0.225 37.603 38.000 -0.287 0.000 1.377 124 I HN 0.528 nan 8.210 nan 0.000 0.560 125 N N 5.772 124.433 118.700 -0.064 0.000 3.229 125 N HA 0.291 5.031 4.740 -0.000 0.000 0.315 125 N C 0.404 175.927 175.510 0.020 0.000 1.520 125 N CA -0.913 52.138 53.050 0.001 0.000 0.769 125 N CB 0.551 39.008 38.487 -0.050 0.000 1.766 125 N HN 0.402 nan 8.380 nan 0.000 0.618 126 L N -0.168 121.050 121.223 -0.009 0.000 2.013 126 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 126 L C 0.726 177.561 176.870 -0.058 0.000 1.073 126 L CA 2.174 56.984 54.840 -0.049 0.000 0.753 126 L CB -0.446 41.570 42.059 -0.071 0.000 0.890 126 L HN 0.547 nan 8.230 nan 0.000 0.432 127 D N -1.106 119.262 120.400 -0.054 0.000 2.144 127 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 127 D C 1.990 178.260 176.300 -0.049 0.000 0.978 127 D CA 1.649 55.617 54.000 -0.054 0.000 0.833 127 D CB -0.102 40.665 40.800 -0.054 0.000 0.961 127 D HN 0.378 nan 8.370 nan 0.000 0.470 128 T N 1.011 115.535 114.554 -0.050 0.000 2.684 128 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 128 T C 2.321 177.006 174.700 -0.025 0.000 1.036 128 T CA 0.881 62.955 62.100 -0.043 0.000 1.148 128 T CB -0.338 68.459 68.868 -0.119 0.000 0.863 128 T HN -0.016 nan 8.240 nan 0.000 0.436 129 V N 2.346 122.252 119.914 -0.015 0.000 2.244 129 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 129 V C 2.483 178.539 176.094 -0.064 0.000 1.042 129 V CA 1.632 63.919 62.300 -0.022 0.000 1.006 129 V CB -0.715 31.068 31.823 -0.066 0.000 0.641 129 V HN 0.381 nan 8.190 nan 0.000 0.446 130 N N 0.329 118.980 118.700 -0.081 0.000 2.094 130 N HA -0.172 4.568 4.740 -0.000 0.000 0.191 130 N C 1.948 177.432 175.510 -0.044 0.000 1.023 130 N CA 1.566 54.575 53.050 -0.068 0.000 0.857 130 N CB -0.378 38.067 38.487 -0.070 0.000 1.013 130 N HN 0.474 nan 8.380 nan 0.000 0.426 131 R N -0.179 120.291 120.500 -0.050 0.000 2.090 131 R HA 0.013 4.352 4.340 -0.000 0.000 0.228 131 R C 1.966 178.228 176.300 -0.063 0.000 1.110 131 R CA 0.459 56.533 56.100 -0.044 0.000 0.973 131 R CB -0.393 29.885 30.300 -0.037 0.000 0.869 131 R HN 0.134 nan 8.270 nan 0.000 0.440 132 L N -0.286 120.864 121.223 -0.123 0.000 2.093 132 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 132 L C 1.122 177.838 176.870 -0.257 0.000 1.085 132 L CA 1.836 56.529 54.840 -0.244 0.000 0.755 132 L CB -0.178 41.635 42.059 -0.411 0.000 0.904 132 L HN 0.098 nan 8.230 nan 0.000 0.435 133 Y N -0.388 119.908 120.300 -0.006 0.000 2.467 133 Y HA 0.480 5.029 4.550 -0.000 0.000 0.250 133 Y C 1.679 177.557 175.900 -0.037 0.000 1.155 133 Y CA -0.352 57.736 58.100 -0.020 0.000 1.249 133 Y CB -0.234 38.193 38.460 -0.055 0.000 1.146 133 Y HN 0.184 nan 8.280 nan 0.000 0.524 134 G N 1.225 110.070 108.800 0.076 0.000 2.246 134 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 134 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 134 G C -0.118 174.791 174.900 0.015 0.000 1.055 134 G CA 0.175 45.295 45.100 0.033 0.000 0.851 134 G HN 0.279 nan 8.290 nan 0.000 0.500 135 L N -0.765 120.457 121.223 -0.002 0.000 2.400 135 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 135 L C 0.824 177.658 176.870 -0.059 0.000 1.061 135 L CA -1.058 53.751 54.840 -0.052 0.000 0.799 135 L CB 0.969 42.953 42.059 -0.125 0.000 1.240 135 L HN 0.052 nan 8.230 nan 0.000 0.461 136 N N 1.447 120.107 118.700 -0.067 0.000 2.553 136 N HA 0.308 5.048 4.740 -0.000 0.000 0.298 136 N C -0.859 174.616 175.510 -0.058 0.000 1.596 136 N CA -0.125 52.894 53.050 -0.053 0.000 0.910 136 N CB 0.488 38.955 38.487 -0.032 0.000 1.336 136 N HN 0.362 nan 8.380 nan 0.000 0.497 137 L N 0.835 122.002 121.223 -0.093 0.000 2.439 137 L HA 0.220 4.560 4.340 -0.000 0.000 0.269 137 L C 1.549 178.385 176.870 -0.057 0.000 1.179 137 L CA -0.059 54.728 54.840 -0.089 0.000 0.828 137 L CB 0.476 42.437 42.059 -0.164 0.000 1.106 137 L HN 0.146 nan 8.230 nan 0.000 0.467 138 T N -1.794 112.754 114.554 -0.011 0.000 2.849 138 T HA 0.167 4.517 4.350 -0.000 0.000 0.276 138 T C 1.120 175.781 174.700 -0.064 0.000 0.971 138 T CA -0.583 61.521 62.100 0.006 0.000 0.949 138 T CB 1.391 70.343 68.868 0.139 0.000 1.093 138 T HN 0.493 nan 8.240 nan 0.000 0.545 139 S N -0.106 115.474 115.700 -0.199 0.000 2.382 139 S HA -0.015 4.454 4.470 -0.000 0.000 0.228 139 S C 1.536 175.941 174.600 -0.325 0.000 1.027 139 S CA 1.235 59.231 58.200 -0.340 0.000 0.991 139 S CB -0.782 62.095 63.200 -0.539 0.000 0.823 139 S HN 0.641 nan 8.310 nan 0.000 0.469 140 F N 1.692 121.638 119.950 -0.008 0.000 2.146 140 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 140 F C 2.638 178.437 175.800 -0.002 0.000 1.096 140 F CA 0.790 58.791 58.000 0.000 0.000 1.275 140 F CB -0.780 38.219 39.000 -0.002 0.000 1.008 140 F HN 0.176 nan 8.300 nan 0.000 0.480 141 Q N -0.105 119.795 119.800 0.165 0.000 2.079 141 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 141 Q C 2.468 178.481 176.000 0.022 0.000 0.974 141 Q CA 1.396 57.248 55.803 0.082 0.000 0.840 141 Q CB -0.596 28.170 28.738 0.047 0.000 0.898 141 Q HN 0.330 nan 8.270 nan 0.000 0.430 142 V N 1.098 120.978 119.914 -0.057 0.000 2.720 142 V HA -0.264 3.856 4.120 -0.000 0.000 0.256 142 V C 2.023 178.017 176.094 -0.167 0.000 1.082 142 V CA 1.900 64.088 62.300 -0.187 0.000 1.101 142 V CB -0.194 31.474 31.823 -0.258 0.000 0.693 142 V HN 0.382 nan 8.190 nan 0.000 0.479 143 E N -0.279 119.929 120.200 0.014 0.000 2.072 143 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 143 E C 2.109 178.791 176.600 0.138 0.000 0.985 143 E CA 1.562 58.044 56.400 0.137 0.000 0.801 143 E CB -0.073 29.700 29.700 0.120 0.000 0.750 143 E HN 0.777 nan 8.360 nan 0.000 0.452 144 E N -0.136 120.123 120.200 0.099 0.000 2.107 144 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 144 E C 1.908 178.558 176.600 0.084 0.000 0.982 144 E CA 0.779 57.231 56.400 0.088 0.000 0.809 144 E CB -0.265 29.481 29.700 0.078 0.000 0.756 144 E HN 0.290 nan 8.360 nan 0.000 0.459 145 F N 1.234 121.136 119.950 -0.081 0.000 2.126 145 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 145 F C 1.790 177.576 175.800 -0.023 0.000 1.096 145 F CA 1.315 59.246 58.000 -0.114 0.000 1.255 145 F CB -0.143 38.711 39.000 -0.242 0.000 0.997 145 F HN -0.116 nan 8.300 nan 0.000 0.479 146 F N 0.755 120.692 119.950 -0.021 0.000 2.146 146 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 146 F C 2.655 178.368 175.800 -0.145 0.000 1.096 146 F CA 0.894 58.825 58.000 -0.116 0.000 1.275 146 F CB -1.665 37.353 39.000 0.030 0.000 1.008 146 F HN 0.086 nan 8.300 nan 0.000 0.480 147 A N -0.261 122.624 122.820 0.109 0.000 1.972 147 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 147 A C 2.283 179.849 177.584 -0.031 0.000 1.169 147 A CA 2.010 54.068 52.037 0.035 0.000 0.635 147 A CB -1.095 17.931 19.000 0.042 0.000 0.810 147 A HN 0.395 nan 8.150 nan 0.000 0.446 148 S N -0.741 114.909 115.700 -0.084 0.000 2.562 148 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 148 S C 1.294 175.798 174.600 -0.159 0.000 0.975 148 S CA 0.924 59.058 58.200 -0.110 0.000 0.918 148 S CB -0.201 62.936 63.200 -0.104 0.000 0.772 148 S HN 1.107 nan 8.310 nan 0.000 0.531 149 V N -2.656 117.136 119.914 -0.204 0.000 3.612 149 V HA 0.652 4.771 4.120 -0.000 0.000 0.268 149 V C 0.793 176.834 176.094 -0.089 0.000 1.365 149 V CA -0.076 62.116 62.300 -0.180 0.000 1.044 149 V CB -0.612 31.029 31.823 -0.304 0.000 0.820 149 V HN 0.492 nan 8.190 nan 0.000 0.444 150 A N 1.584 124.364 122.820 -0.066 0.000 2.524 150 A HA 0.338 4.657 4.320 -0.000 0.000 0.250 150 A C 0.363 177.913 177.584 -0.058 0.000 1.078 150 A CA 0.048 52.053 52.037 -0.053 0.000 0.761 150 A CB -0.403 18.572 19.000 -0.042 0.000 1.012 150 A HN 0.689 nan 8.150 nan 0.000 0.500 151 E N 1.433 121.593 120.200 -0.067 0.000 2.373 151 E HA 0.192 4.542 4.350 -0.000 0.000 0.263 151 E C -0.203 176.358 176.600 -0.066 0.000 1.073 151 E CA -0.580 55.780 56.400 -0.067 0.000 0.894 151 E CB 0.684 30.336 29.700 -0.082 0.000 1.008 151 E HN 0.370 nan 8.360 nan 0.000 0.420 152 K N 1.703 122.070 120.400 -0.055 0.000 2.172 152 K HA 0.360 4.680 4.320 -0.000 0.000 0.276 152 K C -1.283 175.286 176.600 -0.053 0.000 1.013 152 K CA -0.696 55.561 56.287 -0.049 0.000 0.913 152 K CB 1.302 33.779 32.500 -0.038 0.000 1.055 152 K HN 0.238 nan 8.250 nan 0.000 0.461 153 V N 3.760 123.642 119.914 -0.053 0.000 2.525 153 V HA 0.103 4.223 4.120 -0.000 0.000 0.299 153 V C 1.073 177.142 176.094 -0.042 0.000 1.034 153 V CA -0.698 61.570 62.300 -0.052 0.000 0.863 153 V CB 1.636 33.420 31.823 -0.065 0.000 0.999 153 V HN 0.830 nan 8.190 nan 0.000 0.423 154 E N 3.846 124.024 120.200 -0.036 0.000 2.077 154 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 154 E C 0.689 177.271 176.600 -0.030 0.000 0.989 154 E CA 1.706 58.089 56.400 -0.029 0.000 0.800 154 E CB 0.229 29.915 29.700 -0.025 0.000 0.746 154 E HN 0.722 nan 8.360 nan 0.000 0.452 155 Q N 0.092 119.872 119.800 -0.032 0.000 2.303 155 Q HA 0.348 4.688 4.340 -0.000 0.000 0.267 155 Q C -1.650 174.327 176.000 -0.038 0.000 1.011 155 Q CA -0.681 55.103 55.803 -0.031 0.000 0.740 155 Q CB 2.458 31.181 28.738 -0.025 0.000 1.250 155 Q HN 0.022 nan 8.270 nan 0.000 0.458 156 V N 4.484 124.373 119.914 -0.042 0.000 2.403 156 V HA 0.091 4.211 4.120 -0.000 0.000 0.265 156 V C 0.914 176.983 176.094 -0.041 0.000 1.034 156 V CA 0.744 63.014 62.300 -0.050 0.000 1.036 156 V CB 0.262 32.051 31.823 -0.055 0.000 1.032 156 V HN 0.759 nan 8.190 nan 0.000 0.478 157 R N 2.000 122.475 120.500 -0.041 0.000 2.320 157 R HA 0.141 4.481 4.340 -0.000 0.000 0.193 157 R C 0.887 177.166 176.300 -0.034 0.000 0.885 157 R CA 0.519 56.600 56.100 -0.032 0.000 1.085 157 R CB 0.589 30.873 30.300 -0.027 0.000 1.253 157 R HN 0.737 nan 8.270 nan 0.000 0.636 158 T N -2.006 112.524 114.554 -0.040 0.000 2.936 158 T HA 0.262 4.612 4.350 -0.000 0.000 0.282 158 T C 1.038 175.715 174.700 -0.038 0.000 1.003 158 T CA -0.632 61.447 62.100 -0.036 0.000 1.005 158 T CB 1.954 70.805 68.868 -0.029 0.000 1.097 158 T HN -0.187 nan 8.240 nan 0.000 0.532 159 S N -0.324 115.364 115.700 -0.020 0.000 2.419 159 S HA -0.098 4.371 4.470 -0.000 0.000 0.233 159 S C 1.821 176.438 174.600 0.029 0.000 1.016 159 S CA 1.211 59.410 58.200 -0.000 0.000 0.974 159 S CB -0.466 62.752 63.200 0.031 0.000 0.786 159 S HN 0.874 nan 8.310 nan 0.000 0.492 160 E N 1.066 121.288 120.200 0.036 0.000 2.047 160 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 160 E C 1.209 177.701 176.600 -0.179 0.000 0.987 160 E CA 1.311 57.681 56.400 -0.051 0.000 0.799 160 E CB -0.016 29.619 29.700 -0.107 0.000 0.752 160 E HN 0.317 nan 8.360 nan 0.000 0.449 161 D N 0.236 120.559 120.400 -0.127 0.000 2.104 161 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 161 D C 2.154 178.372 176.300 -0.136 0.000 0.994 161 D CA 1.928 55.850 54.000 -0.130 0.000 0.830 161 D CB -0.415 40.330 40.800 -0.090 0.000 0.959 161 D HN 0.273 nan 8.370 nan 0.000 0.452 162 V N -0.403 119.436 119.914 -0.125 0.000 2.332 162 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 162 V C 2.474 178.450 176.094 -0.197 0.000 1.055 162 V CA 1.303 63.517 62.300 -0.144 0.000 1.038 162 V CB -1.158 30.584 31.823 -0.135 0.000 0.651 162 V HN 0.016 nan 8.190 nan 0.000 0.450 163 V N -0.256 119.520 119.914 -0.230 0.000 2.256 163 V HA -0.120 4.000 4.120 -0.000 0.000 0.240 163 V C 2.605 178.593 176.094 -0.177 0.000 1.036 163 V CA 1.744 63.876 62.300 -0.280 0.000 1.008 163 V CB -0.485 31.138 31.823 -0.333 0.000 0.648 163 V HN 0.366 nan 8.190 nan 0.000 0.453 164 V N 1.516 121.311 119.914 -0.198 0.000 2.453 164 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 164 V C 2.641 178.646 176.094 -0.150 0.000 1.068 164 V CA 2.455 64.627 62.300 -0.212 0.000 1.070 164 V CB -0.685 30.909 31.823 -0.382 0.000 0.664 164 V HN 0.778 nan 8.190 nan 0.000 0.461 165 S N -1.447 114.163 115.700 -0.150 0.000 2.527 165 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 165 S C 1.649 176.179 174.600 -0.116 0.000 0.985 165 S CA 0.627 58.756 58.200 -0.118 0.000 0.921 165 S CB 0.063 63.198 63.200 -0.107 0.000 0.772 165 S HN 0.595 nan 8.310 nan 0.000 0.529 166 K N 0.759 121.066 120.400 -0.155 0.000 2.306 166 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 166 K C 1.634 178.070 176.600 -0.273 0.000 1.083 166 K CA 0.870 57.037 56.287 -0.200 0.000 0.959 166 K CB 0.500 32.847 32.500 -0.254 0.000 0.994 166 K HN 0.350 nan 8.250 nan 0.000 0.492 167 V N -3.075 116.690 119.914 -0.249 0.000 3.477 167 V HA 0.526 4.646 4.120 -0.000 0.000 0.297 167 V C 0.582 176.711 176.094 0.059 0.000 1.433 167 V CA 0.114 62.288 62.300 -0.208 0.000 1.052 167 V CB -0.155 31.507 31.823 -0.268 0.000 0.895 167 V HN 0.285 nan 8.190 nan 0.000 0.438 168 G N 1.483 110.289 108.800 0.010 0.000 2.631 168 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.504 168 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.504 168 G C 0.059 175.012 174.900 0.088 0.000 1.306 168 G CA 0.261 45.381 45.100 0.033 0.000 0.897 168 G HN 0.629 nan 8.290 nan 0.000 0.520 169 R N -0.194 120.356 120.500 0.083 0.000 2.127 169 R HA 0.119 4.459 4.340 -0.000 0.000 0.217 169 R C 1.950 178.401 176.300 0.251 0.000 1.074 169 R CA 2.158 58.332 56.100 0.124 0.000 0.991 169 R CB -0.521 29.815 30.300 0.060 0.000 0.895 169 R HN 0.589 nan 8.270 nan 0.000 0.450 170 D N -0.198 120.341 120.400 0.232 0.000 2.085 170 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 170 D C 1.807 178.300 176.300 0.323 0.000 0.981 170 D CA 1.399 55.557 54.000 0.264 0.000 0.834 170 D CB -0.042 40.926 40.800 0.280 0.000 0.992 170 D HN 0.235 nan 8.370 nan 0.000 0.457 171 L N -0.182 121.281 121.223 0.401 0.000 2.081 171 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 171 L C 2.404 179.582 176.870 0.513 0.000 1.080 171 L CA 1.361 56.498 54.840 0.494 0.000 0.754 171 L CB -0.726 41.639 42.059 0.509 0.000 0.893 171 L HN 0.235 nan 8.230 nan 0.000 0.433 172 Y N 1.441 121.925 120.300 0.307 0.000 2.097 172 Y HA -0.299 4.250 4.550 -0.000 0.000 0.282 172 Y C 2.476 178.551 175.900 0.292 0.000 1.152 172 Y CA 1.971 60.251 58.100 0.300 0.000 1.136 172 Y CB -0.281 38.260 38.460 0.135 0.000 0.975 172 Y HN 0.191 nan 8.280 nan 0.000 0.498 173 N N 0.511 119.346 118.700 0.225 0.000 2.166 173 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 173 N C 1.692 177.195 175.510 -0.012 0.000 1.019 173 N CA 1.692 54.779 53.050 0.061 0.000 0.856 173 N CB -0.305 38.274 38.487 0.154 0.000 0.993 173 N HN 0.426 nan 8.380 nan 0.000 0.426 174 K N -1.110 119.301 120.400 0.017 0.000 2.116 174 K HA 0.088 4.408 4.320 -0.000 0.000 0.203 174 K C 1.123 177.505 176.600 -0.363 0.000 1.052 174 K CA 0.835 57.007 56.287 -0.191 0.000 0.952 174 K CB 0.067 32.400 32.500 -0.278 0.000 0.729 174 K HN 0.125 nan 8.250 nan 0.000 0.446 175 F N -2.278 117.642 119.950 -0.050 0.000 2.680 175 F HA 0.179 4.706 4.527 -0.000 0.000 0.290 175 F C 1.158 176.687 175.800 -0.452 0.000 1.114 175 F CA 0.017 57.863 58.000 -0.256 0.000 1.333 175 F CB 0.526 39.329 39.000 -0.328 0.000 1.091 175 F HN -0.104 nan 8.300 nan 0.000 0.606 176 F N -1.058 118.900 119.950 0.013 0.000 2.537 176 F HA 0.246 4.773 4.527 -0.000 0.000 0.275 176 F C 2.311 178.017 175.800 -0.157 0.000 0.947 176 F CA 0.014 57.975 58.000 -0.065 0.000 1.238 176 F CB -0.560 38.382 39.000 -0.098 0.000 1.071 176 F HN -0.424 nan 8.300 nan 0.000 0.749 177 R N 0.960 121.280 120.500 -0.301 0.000 2.097 177 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 177 R C 2.353 178.646 176.300 -0.012 0.000 1.135 177 R CA 2.067 58.005 56.100 -0.270 0.000 0.934 177 R CB -1.137 28.949 30.300 -0.357 0.000 0.846 177 R HN 0.397 nan 8.270 nan 0.000 0.431 178 G N -0.413 108.382 108.800 -0.008 0.000 2.446 178 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 178 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 178 G C 1.360 176.299 174.900 0.065 0.000 1.168 178 G CA 1.045 46.158 45.100 0.022 0.000 0.771 178 G HN 0.529 nan 8.290 nan 0.000 0.551 179 Y N 1.668 121.961 120.300 -0.011 0.000 2.128 179 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 179 Y C 3.233 179.175 175.900 0.070 0.000 1.154 179 Y CA 2.434 60.542 58.100 0.015 0.000 1.149 179 Y CB -0.329 38.126 38.460 -0.009 0.000 0.976 179 Y HN 0.219 nan 8.280 nan 0.000 0.505 180 T N 0.482 115.257 114.554 0.369 0.000 2.708 180 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 180 T C 1.858 176.734 174.700 0.293 0.000 1.037 180 T CA 1.684 64.042 62.100 0.430 0.000 1.146 180 T CB -0.243 68.880 68.868 0.425 0.000 0.865 180 T HN 0.328 nan 8.240 nan 0.000 0.435 181 R N 0.829 121.434 120.500 0.174 0.000 2.105 181 R HA -0.069 4.271 4.340 -0.000 0.000 0.239 181 R C 2.549 178.882 176.300 0.055 0.000 1.135 181 R CA 1.381 57.554 56.100 0.122 0.000 0.967 181 R CB -0.189 30.159 30.300 0.081 0.000 0.861 181 R HN 0.353 nan 8.270 nan 0.000 0.442 182 K N 0.863 121.248 120.400 -0.025 0.000 2.025 182 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 182 K C 2.255 178.759 176.600 -0.160 0.000 1.049 182 K CA 1.729 57.953 56.287 -0.106 0.000 0.933 182 K CB 0.035 32.424 32.500 -0.185 0.000 0.714 182 K HN -0.041 nan 8.250 nan 0.000 0.438 183 Q N -0.507 119.136 119.800 -0.262 0.000 2.079 183 Q HA -0.138 4.201 4.340 -0.000 0.000 0.200 183 Q C 1.278 177.011 176.000 -0.445 0.000 0.974 183 Q CA 2.074 57.609 55.803 -0.447 0.000 0.840 183 Q CB -0.220 28.163 28.738 -0.593 0.000 0.898 183 Q HN 0.496 nan 8.270 nan 0.000 0.430 184 W N -1.382 119.887 121.300 -0.052 0.000 2.907 184 W HA 0.399 5.059 4.660 -0.000 0.000 0.271 184 W C 1.159 177.679 176.519 0.002 0.000 1.253 184 W CA 0.219 57.549 57.345 -0.026 0.000 1.501 184 W CB 0.494 29.963 29.460 0.016 0.000 1.047 184 W HN 0.320 nan 8.180 nan 0.000 0.610 185 G N 0.544 109.460 108.800 0.195 0.000 2.148 185 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 185 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 185 G C -0.550 174.437 174.900 0.146 0.000 0.981 185 G CA 0.036 45.217 45.100 0.135 0.000 0.670 185 G HN 0.055 nan 8.290 nan 0.000 0.528 186 L N -0.215 121.122 121.223 0.191 0.000 2.350 186 L HA 0.666 5.006 4.340 -0.000 0.000 0.260 186 L C -0.087 176.870 176.870 0.144 0.000 1.015 186 L CA -1.459 53.467 54.840 0.144 0.000 0.821 186 L CB 1.703 43.834 42.059 0.120 0.000 1.370 186 L HN 0.203 nan 8.230 nan 0.000 0.416 187 D N 1.834 122.301 120.400 0.112 0.000 2.341 187 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 187 D C -1.669 174.707 176.300 0.125 0.000 1.106 187 D CA -1.153 52.924 54.000 0.128 0.000 0.905 187 D CB 1.535 42.403 40.800 0.113 0.000 1.202 187 D HN 0.264 nan 8.370 nan 0.000 0.426 188 P HA -0.140 nan 4.420 nan 0.000 0.222 188 P C 0.695 178.054 177.300 0.098 0.000 1.142 188 P CA 1.011 64.211 63.100 0.168 0.000 0.788 188 P CB 0.030 31.924 31.700 0.323 0.000 0.767 189 S N -1.576 114.178 115.700 0.090 0.000 2.562 189 S HA 0.018 4.488 4.470 -0.000 0.000 0.221 189 S C 1.341 175.951 174.600 0.016 0.000 0.975 189 S CA 0.306 58.527 58.200 0.035 0.000 0.918 189 S CB -0.677 62.539 63.200 0.027 0.000 0.772 189 S HN 0.253 nan 8.310 nan 0.000 0.531 190 E N 0.552 120.764 120.200 0.021 0.000 2.481 190 E HA 0.339 4.689 4.350 -0.000 0.000 0.198 190 E C -0.278 176.303 176.600 -0.032 0.000 1.027 190 E CA -0.065 56.337 56.400 0.005 0.000 0.900 190 E CB 0.267 29.981 29.700 0.024 0.000 0.993 190 E HN 0.503 nan 8.360 nan 0.000 0.482 191 L N 0.593 121.781 121.223 -0.059 0.000 2.319 191 L HA 0.332 4.672 4.340 -0.000 0.000 0.267 191 L C 0.185 177.002 176.870 -0.089 0.000 1.011 191 L CA -1.072 53.690 54.840 -0.131 0.000 0.818 191 L CB 1.646 43.549 42.059 -0.260 0.000 1.316 191 L HN -0.073 nan 8.230 nan 0.000 0.432 192 D N 0.511 120.854 120.400 -0.095 0.000 2.372 192 D HA 0.110 4.749 4.640 -0.000 0.000 0.243 192 D C 0.687 176.957 176.300 -0.049 0.000 1.121 192 D CA 0.220 54.188 54.000 -0.054 0.000 0.898 192 D CB 2.037 42.816 40.800 -0.035 0.000 1.202 192 D HN 0.658 nan 8.370 nan 0.000 0.428 193 A N 2.523 125.322 122.820 -0.035 0.000 2.131 193 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 193 A C 2.114 179.681 177.584 -0.028 0.000 1.158 193 A CA 1.887 53.901 52.037 -0.037 0.000 0.665 193 A CB -0.550 18.425 19.000 -0.041 0.000 0.795 193 A HN 0.635 nan 8.150 nan 0.000 0.460 194 S N -0.431 115.260 115.700 -0.015 0.000 2.419 194 S HA -0.118 4.352 4.470 -0.000 0.000 0.233 194 S C 1.667 176.271 174.600 0.007 0.000 1.016 194 S CA 1.320 59.520 58.200 -0.001 0.000 0.974 194 S CB -0.821 62.391 63.200 0.020 0.000 0.786 194 S HN 0.268 nan 8.310 nan 0.000 0.492 195 V N 3.019 122.946 119.914 0.022 0.000 2.229 195 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 195 V C 3.130 179.299 176.094 0.125 0.000 1.042 195 V CA 2.166 64.526 62.300 0.099 0.000 1.000 195 V CB -1.605 30.229 31.823 0.017 0.000 0.637 195 V HN 0.819 nan 8.190 nan 0.000 0.446 196 T N -1.185 113.427 114.554 0.097 0.000 3.072 196 T HA 0.080 4.430 4.350 -0.000 0.000 0.266 196 T C 1.656 176.354 174.700 -0.003 0.000 1.127 196 T CA 0.978 63.139 62.100 0.103 0.000 1.107 196 T CB -0.218 68.654 68.868 0.007 0.000 0.910 196 T HN 0.427 nan 8.240 nan 0.000 0.513 197 A N 1.670 124.473 122.820 -0.029 0.000 2.168 197 A HA 0.131 4.450 4.320 -0.000 0.000 0.215 197 A C 2.449 180.005 177.584 -0.046 0.000 1.152 197 A CA 0.462 52.465 52.037 -0.057 0.000 0.716 197 A CB -0.560 18.410 19.000 -0.051 0.000 0.794 197 A HN 0.507 nan 8.150 nan 0.000 0.465 198 R N -0.763 119.721 120.500 -0.026 0.000 2.148 198 R HA -0.025 4.315 4.340 -0.000 0.000 0.227 198 R C -0.105 176.139 176.300 -0.092 0.000 1.103 198 R CA 1.114 57.187 56.100 -0.046 0.000 0.983 198 R CB -0.063 30.209 30.300 -0.047 0.000 0.874 198 R HN 0.316 nan 8.270 nan 0.000 0.451 199 V N 2.638 122.519 119.914 -0.054 0.000 2.260 199 V HA 0.226 4.346 4.120 -0.000 0.000 0.262 199 V C -2.343 173.714 176.094 -0.062 0.000 1.163 199 V CA -1.798 60.434 62.300 -0.114 0.000 1.194 199 V CB 0.321 32.150 31.823 0.011 0.000 1.339 199 V HN -0.012 nan 8.190 nan 0.000 0.492 200 P HA 0.225 nan 4.420 nan 0.000 0.271 200 P C 0.413 177.641 177.300 -0.120 0.000 1.216 200 P CA 0.356 63.387 63.100 -0.115 0.000 0.776 200 P CB 0.495 32.129 31.700 -0.110 0.000 0.881 201 T N 3.438 117.912 114.554 -0.134 0.000 2.904 201 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 201 T C 0.356 174.990 174.700 -0.110 0.000 1.018 201 T CA -0.345 61.669 62.100 -0.145 0.000 1.075 201 T CB 0.358 69.072 68.868 -0.257 0.000 0.986 201 T HN 0.303 nan 8.240 nan 0.000 0.523 202 R N 0.216 120.684 120.500 -0.054 0.000 2.807 202 R HA 0.460 4.800 4.340 -0.000 0.000 0.276 202 R C 0.919 177.276 176.300 0.095 0.000 0.979 202 R CA -0.686 55.407 56.100 -0.011 0.000 0.928 202 R CB 1.249 31.521 30.300 -0.047 0.000 1.191 202 R HN 0.749 nan 8.270 nan 0.000 0.471 203 T N -2.942 111.659 114.554 0.077 0.000 3.069 203 T HA 0.020 4.369 4.350 -0.000 0.000 0.252 203 T C 0.637 175.321 174.700 -0.027 0.000 1.053 203 T CA -0.149 62.004 62.100 0.089 0.000 0.964 203 T CB -0.335 68.573 68.868 0.067 0.000 1.005 203 T HN 0.582 nan 8.240 nan 0.000 0.532 204 N N 1.849 120.521 118.700 -0.046 0.000 2.620 204 N HA 0.305 5.045 4.740 -0.000 0.000 0.307 204 N C 0.406 175.875 175.510 -0.068 0.000 1.316 204 N CA -1.082 51.918 53.050 -0.083 0.000 0.931 204 N CB 0.452 38.888 38.487 -0.085 0.000 1.116 204 N HN 0.112 nan 8.380 nan 0.000 0.573 205 R N -1.703 118.752 120.500 -0.074 0.000 2.577 205 R HA 0.224 4.564 4.340 -0.000 0.000 0.344 205 R C -0.680 175.578 176.300 -0.070 0.000 1.037 205 R CA -0.521 55.538 56.100 -0.068 0.000 1.102 205 R CB -0.111 30.150 30.300 -0.065 0.000 1.313 205 R HN 0.538 nan 8.270 nan 0.000 0.561 206 D N 2.449 122.805 120.400 -0.073 0.000 2.450 206 D HA -0.062 4.578 4.640 -0.000 0.000 0.247 206 D C 0.462 176.707 176.300 -0.091 0.000 1.162 206 D CA 0.420 54.372 54.000 -0.079 0.000 0.879 206 D CB 0.747 41.498 40.800 -0.081 0.000 1.163 206 D HN 0.228 nan 8.370 nan 0.000 0.472 207 N N 2.495 121.139 118.700 -0.094 0.000 2.187 207 N HA 0.005 4.745 4.740 -0.000 0.000 0.212 207 N C -0.328 175.106 175.510 -0.126 0.000 1.152 207 N CA -0.367 52.619 53.050 -0.108 0.000 0.872 207 N CB 0.193 38.620 38.487 -0.098 0.000 1.025 207 N HN 0.152 nan 8.380 nan 0.000 0.514 208 R N -0.472 119.953 120.500 -0.124 0.000 2.582 208 R HA 0.182 4.522 4.340 -0.000 0.000 0.271 208 R C 0.387 176.582 176.300 -0.175 0.000 1.078 208 R CA -0.565 55.452 56.100 -0.138 0.000 1.127 208 R CB 0.355 30.594 30.300 -0.101 0.000 1.038 208 R HN -0.043 nan 8.270 nan 0.000 0.500 209 Y N 0.527 120.558 120.300 -0.447 0.000 2.373 209 Y HA 0.120 4.670 4.550 -0.000 0.000 0.293 209 Y C -0.225 175.144 175.900 -0.885 0.000 1.129 209 Y CA 0.796 58.467 58.100 -0.714 0.000 1.226 209 Y CB 0.390 38.295 38.460 -0.926 0.000 1.000 209 Y HN 0.389 nan 8.280 nan 0.000 0.549 210 F N -2.101 117.781 119.950 -0.113 0.000 2.546 210 F HA 0.577 5.104 4.527 -0.000 0.000 0.320 210 F C 0.637 176.354 175.800 -0.140 0.000 1.076 210 F CA -0.728 57.153 58.000 -0.198 0.000 0.928 210 F CB 1.473 40.296 39.000 -0.295 0.000 1.189 210 F HN -0.250 nan 8.300 nan 0.000 0.465 211 A N 0.265 123.117 122.820 0.054 0.000 2.430 211 A HA 0.255 4.575 4.320 -0.000 0.000 0.243 211 A C -0.256 177.319 177.584 -0.014 0.000 1.254 211 A CA -0.322 51.710 52.037 -0.009 0.000 0.914 211 A CB -0.769 18.205 19.000 -0.043 0.000 0.998 211 A HN 0.729 nan 8.150 nan 0.000 0.515 212 D N 0.231 120.649 120.400 0.029 0.000 2.478 212 D HA 0.130 4.770 4.640 -0.000 0.000 0.234 212 D C 1.302 177.530 176.300 -0.120 0.000 1.154 212 D CA 0.858 54.845 54.000 -0.021 0.000 0.874 212 D CB 0.673 41.482 40.800 0.016 0.000 1.198 212 D HN 0.154 nan 8.370 nan 0.000 0.455 213 T N 0.683 115.111 114.554 -0.210 0.000 2.746 213 T HA -0.153 4.196 4.350 -0.000 0.000 0.267 213 T C 0.319 174.606 174.700 -0.688 0.000 1.039 213 T CA 1.234 63.051 62.100 -0.472 0.000 1.142 213 T CB -0.227 68.255 68.868 -0.644 0.000 0.866 213 T HN 0.354 nan 8.240 nan 0.000 0.444 214 Y N 1.367 121.493 120.300 -0.290 0.000 2.334 214 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 214 Y C 0.131 175.854 175.900 -0.294 0.000 0.960 214 Y CA -1.042 56.769 58.100 -0.481 0.000 1.164 214 Y CB 0.986 38.948 38.460 -0.830 0.000 1.155 214 Y HN 0.000 nan 8.280 nan 0.000 0.478 215 Q N 2.944 122.695 119.800 -0.081 0.000 2.294 215 Q HA 0.843 5.183 4.340 -0.000 0.000 0.264 215 Q C -1.301 174.812 176.000 0.187 0.000 0.992 215 Q CA -0.870 54.977 55.803 0.073 0.000 0.747 215 Q CB 2.431 31.204 28.738 0.059 0.000 1.262 215 Q HN 0.787 nan 8.270 nan 0.000 0.452 216 A N 2.726 125.770 122.820 0.373 0.000 2.599 216 A HA 0.732 5.052 4.320 -0.000 0.000 0.294 216 A C -1.513 176.513 177.584 0.735 0.000 1.055 216 A CA -0.753 51.596 52.037 0.520 0.000 0.683 216 A CB 1.482 20.773 19.000 0.485 0.000 1.278 216 A HN 0.513 nan 8.150 nan 0.000 0.412 217 M N 1.135 121.101 119.600 0.609 0.000 2.472 217 M HA 0.405 4.884 4.480 -0.000 0.000 0.331 217 M C -2.579 173.817 176.300 0.161 0.000 1.170 217 M CA -2.545 52.989 55.300 0.389 0.000 1.009 217 M CB 0.719 33.434 32.600 0.192 0.000 1.672 217 M HN 0.272 nan 8.290 nan 0.000 0.453 218 P HA -0.016 nan 4.420 nan 0.000 0.261 218 P C 0.952 177.999 177.300 -0.422 0.000 1.203 218 P CA -0.082 62.640 63.100 -0.630 0.000 0.767 218 P CB 0.166 31.424 31.700 -0.737 0.000 0.785 219 L N 4.806 125.768 121.223 -0.435 0.000 2.064 219 L HA -0.229 4.110 4.340 -0.000 0.000 0.216 219 L C 1.422 177.959 176.870 -0.554 0.000 1.077 219 L CA 2.196 56.756 54.840 -0.466 0.000 0.766 219 L CB -0.879 40.821 42.059 -0.598 0.000 0.890 219 L HN 0.507 nan 8.230 nan 0.000 0.435 220 H N -1.128 117.834 119.070 -0.179 0.000 2.592 220 H HA 0.533 5.089 4.556 -0.000 0.000 0.279 220 H C 0.890 176.132 175.328 -0.144 0.000 1.089 220 H CA 0.479 56.456 56.048 -0.119 0.000 1.150 220 H CB -0.052 29.653 29.762 -0.094 0.000 1.575 220 H HN 0.369 nan 8.280 nan 0.000 0.547 221 G N -0.019 108.676 108.800 -0.175 0.000 2.570 221 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.686 221 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.686 221 G C -0.089 174.651 174.900 -0.265 0.000 1.257 221 G CA -0.604 44.355 45.100 -0.234 0.000 0.846 221 G HN 0.197 nan 8.290 nan 0.000 0.627 222 Y N 0.246 120.474 120.300 -0.120 0.000 2.200 222 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 222 Y C 3.383 179.332 175.900 0.081 0.000 1.137 222 Y CA 2.336 60.412 58.100 -0.041 0.000 1.163 222 Y CB -0.284 38.189 38.460 0.021 0.000 0.988 222 Y HN 0.636 nan 8.280 nan 0.000 0.518 223 T N 0.057 114.693 114.554 0.137 0.000 2.720 223 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 223 T C 1.992 176.746 174.700 0.091 0.000 1.037 223 T CA 1.164 63.338 62.100 0.124 0.000 1.144 223 T CB -0.134 68.722 68.868 -0.021 0.000 0.864 223 T HN 0.209 nan 8.240 nan 0.000 0.444 224 R N 0.723 121.232 120.500 0.014 0.000 2.091 224 R HA 0.008 4.347 4.340 -0.000 0.000 0.238 224 R C 2.448 178.718 176.300 -0.050 0.000 1.136 224 R CA 1.137 57.227 56.100 -0.018 0.000 0.959 224 R CB -0.827 29.460 30.300 -0.022 0.000 0.856 224 R HN 0.455 nan 8.270 nan 0.000 0.437 225 M N -0.273 119.264 119.600 -0.104 0.000 2.086 225 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 225 M C 1.804 177.953 176.300 -0.252 0.000 1.067 225 M CA 1.821 56.994 55.300 -0.212 0.000 1.116 225 M CB -0.182 32.210 32.600 -0.346 0.000 1.348 225 M HN -0.017 nan 8.290 nan 0.000 0.407 226 F N 0.604 120.445 119.950 -0.181 0.000 2.171 226 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 226 F C 2.548 178.236 175.800 -0.186 0.000 1.090 226 F CA 1.622 59.487 58.000 -0.225 0.000 1.293 226 F CB -0.421 38.456 39.000 -0.204 0.000 1.013 226 F HN 0.268 nan 8.300 nan 0.000 0.486 227 Q N -0.004 119.827 119.800 0.053 0.000 2.124 227 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 227 Q C 1.951 177.927 176.000 -0.041 0.000 0.977 227 Q CA 1.418 57.223 55.803 0.004 0.000 0.850 227 Q CB -0.180 28.563 28.738 0.008 0.000 0.901 227 Q HN 0.344 nan 8.270 nan 0.000 0.429 228 N N 0.128 118.794 118.700 -0.057 0.000 2.120 228 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 228 N C 1.585 177.031 175.510 -0.105 0.000 1.024 228 N CA 1.218 54.252 53.050 -0.028 0.000 0.852 228 N CB -0.156 38.358 38.487 0.045 0.000 1.003 228 N HN 0.285 nan 8.380 nan 0.000 0.424 229 M N 0.145 119.524 119.600 -0.369 0.000 2.159 229 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 229 M C 1.034 177.153 176.300 -0.301 0.000 1.063 229 M CA 1.154 56.051 55.300 -0.671 0.000 1.110 229 M CB -0.032 32.087 32.600 -0.800 0.000 1.374 229 M HN 0.040 nan 8.290 nan 0.000 0.411 230 L N -0.549 120.577 121.223 -0.161 0.000 2.685 230 L HA 0.090 4.430 4.340 -0.000 0.000 0.233 230 L C 1.860 178.698 176.870 -0.053 0.000 1.173 230 L CA -0.111 54.675 54.840 -0.091 0.000 0.961 230 L CB -0.422 41.602 42.059 -0.058 0.000 1.217 230 L HN 0.286 nan 8.230 nan 0.000 0.478 231 S N -2.321 113.351 115.700 -0.047 0.000 2.528 231 S HA -0.022 4.447 4.470 -0.000 0.000 0.219 231 S C 1.101 175.699 174.600 -0.004 0.000 0.985 231 S CA -0.238 57.951 58.200 -0.018 0.000 0.914 231 S CB 0.034 63.228 63.200 -0.010 0.000 0.776 231 S HN 0.322 nan 8.310 nan 0.000 0.526 232 S N 2.886 118.584 115.700 -0.003 0.000 2.558 232 S HA 0.196 4.666 4.470 -0.000 0.000 0.288 232 S C -1.612 173.000 174.600 0.019 0.000 1.318 232 S CA -0.990 57.217 58.200 0.011 0.000 1.056 232 S CB 0.605 63.812 63.200 0.012 0.000 0.853 232 S HN 0.128 nan 8.310 nan 0.000 0.505 233 P HA -0.007 nan 4.420 nan 0.000 0.222 233 P C 0.640 177.972 177.300 0.053 0.000 1.147 233 P CA 0.779 63.899 63.100 0.034 0.000 0.790 233 P CB 0.036 31.753 31.700 0.029 0.000 0.780 234 N N -0.606 118.128 118.700 0.056 0.000 2.461 234 N HA 0.045 4.785 4.740 -0.000 0.000 0.188 234 N C 0.413 175.986 175.510 0.106 0.000 1.134 234 N CA 0.505 53.606 53.050 0.085 0.000 0.878 234 N CB 0.158 38.692 38.487 0.078 0.000 0.972 234 N HN 0.271 nan 8.380 nan 0.000 0.456 235 I N 1.627 122.238 120.570 0.068 0.000 2.339 235 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 235 I C -0.216 175.930 176.117 0.049 0.000 0.994 235 I CA -0.748 60.579 61.300 0.045 0.000 1.191 235 I CB 1.158 39.155 38.000 -0.005 0.000 1.343 235 I HN -0.402 nan 8.210 nan 0.000 0.458 236 K N 6.210 126.642 120.400 0.053 0.000 2.235 236 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 236 K C -0.734 175.836 176.600 -0.050 0.000 0.980 236 K CA -0.722 55.587 56.287 0.037 0.000 0.849 236 K CB 2.470 35.046 32.500 0.127 0.000 1.098 236 K HN 0.266 nan 8.250 nan 0.000 0.445 237 V N 4.129 124.020 119.914 -0.039 0.000 2.398 237 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 237 V C -0.057 175.997 176.094 -0.066 0.000 1.026 237 V CA -0.708 61.551 62.300 -0.069 0.000 0.868 237 V CB 1.468 33.255 31.823 -0.060 0.000 0.982 237 V HN 0.701 nan 8.190 nan 0.000 0.443 238 M N 5.924 125.470 119.600 -0.091 0.000 2.321 238 M HA 0.646 5.125 4.480 -0.000 0.000 0.315 238 M C -1.574 174.671 176.300 -0.092 0.000 1.052 238 M CA -0.387 54.867 55.300 -0.076 0.000 0.936 238 M CB 1.642 34.197 32.600 -0.075 0.000 1.639 238 M HN 0.523 nan 8.290 nan 0.000 0.433 239 L N 2.672 123.847 121.223 -0.081 0.000 2.279 239 L HA 0.527 4.867 4.340 -0.000 0.000 0.262 239 L C 0.571 177.390 176.870 -0.086 0.000 1.019 239 L CA -0.888 53.888 54.840 -0.106 0.000 0.823 239 L CB 1.540 43.532 42.059 -0.111 0.000 1.358 239 L HN 0.916 nan 8.230 nan 0.000 0.432 240 N N 0.014 118.651 118.700 -0.105 0.000 2.725 240 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 240 N C -0.974 174.501 175.510 -0.057 0.000 1.103 240 N CA 1.069 54.073 53.050 -0.077 0.000 0.707 240 N CB -0.643 37.812 38.487 -0.053 0.000 1.043 240 N HN 0.774 nan 8.380 nan 0.000 0.553 241 T N 0.357 114.872 114.554 -0.065 0.000 2.881 241 T HA 0.163 4.513 4.350 -0.000 0.000 0.291 241 T C -1.106 173.567 174.700 -0.045 0.000 0.990 241 T CA -0.756 61.316 62.100 -0.047 0.000 0.976 241 T CB 1.743 70.586 68.868 -0.040 0.000 0.970 241 T HN 0.109 nan 8.240 nan 0.000 0.438 242 D N 1.919 122.289 120.400 -0.049 0.000 2.312 242 D HA 0.081 4.720 4.640 -0.000 0.000 0.252 242 D C 1.162 177.405 176.300 -0.095 0.000 1.150 242 D CA -0.475 53.492 54.000 -0.055 0.000 0.870 242 D CB 0.835 41.576 40.800 -0.100 0.000 1.153 242 D HN 0.707 nan 8.370 nan 0.000 0.457 243 Y N 3.994 124.242 120.300 -0.087 0.000 2.241 243 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 243 Y C 1.888 177.710 175.900 -0.130 0.000 1.166 243 Y CA 1.076 59.105 58.100 -0.119 0.000 1.203 243 Y CB -0.267 38.130 38.460 -0.105 0.000 0.977 243 Y HN 0.308 nan 8.280 nan 0.000 0.529 244 R N 0.810 120.666 120.500 -1.073 0.000 2.193 244 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 244 R C 1.831 177.898 176.300 -0.387 0.000 1.110 244 R CA 1.527 57.135 56.100 -0.820 0.000 0.988 244 R CB -0.262 29.581 30.300 -0.762 0.000 0.871 244 R HN 0.643 nan 8.270 nan 0.000 0.458 245 E N 0.370 120.406 120.200 -0.274 0.000 2.285 245 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 245 E C 1.696 178.191 176.600 -0.176 0.000 0.997 245 E CA 1.001 57.319 56.400 -0.136 0.000 0.845 245 E CB 0.166 29.833 29.700 -0.055 0.000 0.782 245 E HN 0.523 nan 8.360 nan 0.000 0.491 246 I N -4.152 116.226 120.570 -0.320 0.000 4.403 246 I HA 0.381 4.550 4.170 -0.000 0.000 0.331 246 I C 1.998 177.695 176.117 -0.700 0.000 1.327 246 I CA -0.084 60.828 61.300 -0.646 0.000 1.175 246 I CB 0.536 38.397 38.000 -0.230 0.000 1.165 246 I HN -0.170 nan 8.210 nan 0.000 0.413 247 A N 1.631 124.244 122.820 -0.345 0.000 2.125 247 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 247 A C 1.774 179.285 177.584 -0.121 0.000 1.156 247 A CA 1.794 53.792 52.037 -0.066 0.000 0.671 247 A CB -0.630 18.417 19.000 0.078 0.000 0.794 247 A HN 0.549 nan 8.150 nan 0.000 0.459 248 D N -0.424 119.763 120.400 -0.356 0.000 2.194 248 D HA -0.055 4.585 4.640 -0.000 0.000 0.204 248 D C 0.999 177.252 176.300 -0.079 0.000 0.964 248 D CA 1.413 55.303 54.000 -0.183 0.000 0.846 248 D CB -0.184 40.577 40.800 -0.064 0.000 0.962 248 D HN 0.746 nan 8.370 nan 0.000 0.490 249 F N -0.613 119.379 119.950 0.070 0.000 2.688 249 F HA 0.428 4.955 4.527 -0.000 0.000 0.310 249 F C 0.476 176.340 175.800 0.107 0.000 1.098 249 F CA -0.658 57.382 58.000 0.066 0.000 1.228 249 F CB 0.074 39.102 39.000 0.047 0.000 1.042 249 F HN -0.308 nan 8.300 nan 0.000 0.557 250 I N 4.890 125.527 120.570 0.111 0.000 2.359 250 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 250 I C -2.247 174.064 176.117 0.323 0.000 1.018 250 I CA -2.507 58.951 61.300 0.263 0.000 1.173 250 I CB 1.486 39.638 38.000 0.252 0.000 1.326 250 I HN -0.173 nan 8.210 nan 0.000 0.462 251 P HA 0.094 nan 4.420 nan 0.000 0.266 251 P C -1.106 176.360 177.300 0.277 0.000 1.215 251 P CA 0.362 63.530 63.100 0.114 0.000 0.763 251 P CB -0.019 31.726 31.700 0.075 0.000 0.806 252 F N 0.392 120.402 119.950 0.100 0.000 2.601 252 F HA 0.449 4.976 4.527 -0.000 0.000 0.309 252 F C 0.900 176.720 175.800 0.032 0.000 1.089 252 F CA -1.056 57.005 58.000 0.102 0.000 0.940 252 F CB 0.849 39.909 39.000 0.099 0.000 1.273 252 F HN -0.010 nan 8.300 nan 0.000 0.450 253 Q N 0.628 120.510 119.800 0.136 0.000 2.096 253 Q HA 0.031 4.371 4.340 -0.000 0.000 0.197 253 Q C -0.253 175.808 176.000 0.103 0.000 0.964 253 Q CA 1.503 57.319 55.803 0.021 0.000 0.838 253 Q CB -0.126 28.594 28.738 -0.030 0.000 0.906 253 Q HN 0.860 nan 8.270 nan 0.000 0.444 254 H N -1.493 117.595 119.070 0.030 0.000 2.895 254 H HA 0.560 5.116 4.556 -0.000 0.000 0.373 254 H C -1.424 174.023 175.328 0.198 0.000 1.174 254 H CA -0.546 55.520 56.048 0.030 0.000 1.144 254 H CB 1.624 31.215 29.762 -0.285 0.000 1.793 254 H HN -0.042 nan 8.280 nan 0.000 0.551 255 M N 4.994 124.486 119.600 -0.181 0.000 2.383 255 M HA 0.474 4.954 4.480 -0.000 0.000 0.325 255 M C -1.584 174.636 176.300 -0.134 0.000 1.092 255 M CA -0.726 54.482 55.300 -0.153 0.000 0.961 255 M CB 1.029 33.528 32.600 -0.169 0.000 1.672 255 M HN 0.565 nan 8.290 nan 0.000 0.438 256 I N 4.911 125.456 120.570 -0.042 0.000 2.355 256 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 256 I C -1.566 174.431 176.117 -0.199 0.000 0.999 256 I CA -0.711 60.554 61.300 -0.058 0.000 1.163 256 I CB 1.324 39.350 38.000 0.044 0.000 1.316 256 I HN 0.631 nan 8.210 nan 0.000 0.454 257 Y N 5.649 125.642 120.300 -0.511 0.000 2.352 257 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 257 Y C 0.860 176.527 175.900 -0.389 0.000 0.992 257 Y CA -0.541 57.202 58.100 -0.595 0.000 1.100 257 Y CB 1.706 39.559 38.460 -1.013 0.000 1.192 257 Y HN 0.606 nan 8.280 nan 0.000 0.458 258 T N 1.099 115.143 114.554 -0.851 0.000 3.170 258 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 258 T C 0.594 174.906 174.700 -0.647 0.000 0.992 258 T CA 0.101 61.881 62.100 -0.535 0.000 0.909 258 T CB -0.361 68.337 68.868 -0.284 0.000 1.133 258 T HN 0.754 nan 8.240 nan 0.000 0.530 259 G N 2.446 110.453 108.800 -1.323 0.000 2.543 259 G HA2 0.615 4.575 3.960 -0.000 0.000 0.290 259 G HA3 0.615 4.575 3.960 -0.000 0.000 0.290 259 G C -2.750 172.040 174.900 -0.183 0.000 1.310 259 G CA -1.815 42.858 45.100 -0.712 0.000 1.025 259 G HN 0.189 nan 8.290 nan 0.000 0.502 260 P HA 0.086 nan 4.420 nan 0.000 0.271 260 P C 1.328 178.859 177.300 0.386 0.000 1.216 260 P CA -0.229 62.940 63.100 0.115 0.000 0.771 260 P CB 1.309 32.927 31.700 -0.136 0.000 0.864 261 V N 1.418 121.593 119.914 0.434 0.000 2.307 261 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 261 V C 2.054 178.174 176.094 0.044 0.000 1.045 261 V CA 2.223 64.736 62.300 0.355 0.000 1.024 261 V CB -1.771 30.277 31.823 0.375 0.000 0.651 261 V HN 0.470 nan 8.190 nan 0.000 0.449 262 D N 2.621 122.890 120.400 -0.218 0.000 2.158 262 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 262 D C 1.972 177.952 176.300 -0.533 0.000 0.995 262 D CA 2.137 55.739 54.000 -0.664 0.000 0.846 262 D CB -0.576 40.069 40.800 -0.259 0.000 0.941 262 D HN 0.558 nan 8.370 nan 0.000 0.456 263 A N -0.219 122.312 122.820 -0.481 0.000 1.969 263 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 263 A C 2.108 179.418 177.584 -0.456 0.000 1.169 263 A CA 1.009 52.545 52.037 -0.834 0.000 0.635 263 A CB -1.207 17.646 19.000 -0.244 0.000 0.810 263 A HN 0.279 nan 8.150 nan 0.000 0.445 264 F N -0.627 119.075 119.950 -0.413 0.000 2.216 264 F HA -0.060 4.467 4.527 -0.000 0.000 0.300 264 F C 0.921 176.346 175.800 -0.625 0.000 1.085 264 F CA 1.223 58.853 58.000 -0.617 0.000 1.326 264 F CB -0.050 38.392 39.000 -0.929 0.000 1.027 264 F HN 0.186 nan 8.300 nan 0.000 0.497 265 F N 0.857 120.805 119.950 -0.004 0.000 2.837 265 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 265 F C 0.263 175.996 175.800 -0.111 0.000 1.161 265 F CA -0.540 57.454 58.000 -0.010 0.000 1.353 265 F CB -0.480 38.627 39.000 0.178 0.000 0.951 265 F HN -0.131 nan 8.300 nan 0.000 0.508 266 D N -0.149 120.141 120.400 -0.183 0.000 2.811 266 D HA -0.293 4.347 4.640 -0.000 0.000 0.231 266 D C 0.176 176.505 176.300 0.049 0.000 1.157 266 D CA 0.999 54.901 54.000 -0.163 0.000 0.716 266 D CB -1.746 39.039 40.800 -0.025 0.000 1.077 266 D HN 0.420 nan 8.370 nan 0.000 0.428 267 F N -3.165 116.906 119.950 0.200 0.000 3.093 267 F HA -0.381 4.146 4.527 -0.000 0.000 0.287 267 F C 2.380 178.326 175.800 0.243 0.000 0.882 267 F CA 0.495 58.647 58.000 0.254 0.000 1.063 267 F CB -2.709 36.388 39.000 0.163 0.000 1.097 267 F HN 0.451 nan 8.300 nan 0.000 0.604 268 C N -2.285 117.170 119.300 0.259 0.000 2.411 268 C HA -0.191 4.269 4.460 -0.000 0.000 0.279 268 C C 2.097 177.072 174.990 -0.026 0.000 1.288 268 C CA 1.224 60.240 59.018 -0.004 0.000 1.764 268 C CB -1.235 26.350 27.740 -0.258 0.000 1.974 268 C HN 0.517 nan 8.230 nan 0.000 0.498 269 Y N 2.607 122.958 120.300 0.084 0.000 2.524 269 Y HA 0.482 5.032 4.550 -0.000 0.000 0.266 269 Y C 1.529 177.495 175.900 0.111 0.000 1.180 269 Y CA -0.035 58.023 58.100 -0.070 0.000 1.244 269 Y CB -0.715 37.450 38.460 -0.491 0.000 1.125 269 Y HN 0.754 nan 8.280 nan 0.000 0.524 270 G N 0.460 109.489 108.800 0.382 0.000 2.603 270 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 270 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 270 G C -1.073 174.071 174.900 0.406 0.000 1.286 270 G CA -1.228 44.059 45.100 0.311 0.000 0.871 270 G HN 0.098 nan 8.290 nan 0.000 0.568 271 K N 0.065 120.611 120.400 0.243 0.000 2.349 271 K HA 0.499 4.819 4.320 -0.000 0.000 0.288 271 K C 0.605 177.345 176.600 0.234 0.000 1.058 271 K CA -0.457 55.965 56.287 0.224 0.000 0.953 271 K CB 0.546 33.073 32.500 0.045 0.000 0.997 271 K HN 0.577 nan 8.250 nan 0.000 0.477 272 L N 7.896 129.271 121.223 0.253 0.000 2.315 272 L HA 0.299 4.639 4.340 -0.000 0.000 0.283 272 L C -2.050 174.820 176.870 0.000 0.000 1.089 272 L CA -2.082 52.801 54.840 0.071 0.000 0.833 272 L CB 1.021 43.034 42.059 -0.077 0.000 1.170 272 L HN 0.602 nan 8.230 nan 0.000 0.442 273 P HA 0.076 nan 4.420 nan 0.000 0.265 273 P C -1.575 175.740 177.300 0.025 0.000 1.222 273 P CA 0.539 63.686 63.100 0.078 0.000 0.767 273 P CB 0.088 31.855 31.700 0.110 0.000 0.801 274 Y N 2.059 122.507 120.300 0.247 0.000 2.376 274 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 274 Y C 0.926 176.941 175.900 0.192 0.000 0.965 274 Y CA -1.108 57.129 58.100 0.229 0.000 1.078 274 Y CB 1.850 40.416 38.460 0.177 0.000 1.193 274 Y HN 0.154 nan 8.280 nan 0.000 0.452 275 R N 1.417 122.151 120.500 0.390 0.000 2.441 275 R HA 0.506 4.845 4.340 -0.000 0.000 0.284 275 R C -0.231 176.243 176.300 0.290 0.000 1.070 275 R CA 0.014 56.278 56.100 0.274 0.000 1.047 275 R CB 1.169 31.562 30.300 0.156 0.000 1.016 275 R HN 0.695 nan 8.270 nan 0.000 0.477 276 S N 2.358 118.180 115.700 0.203 0.000 2.801 276 S HA 0.785 5.255 4.470 -0.000 0.000 0.312 276 S C -1.205 173.578 174.600 0.305 0.000 1.112 276 S CA -0.727 57.607 58.200 0.224 0.000 0.943 276 S CB 0.584 63.831 63.200 0.078 0.000 1.269 276 S HN 0.423 nan 8.310 nan 0.000 0.558 277 L N 0.868 122.314 121.223 0.373 0.000 2.540 277 L HA 0.563 4.903 4.340 -0.000 0.000 0.256 277 L C -1.071 175.766 176.870 -0.055 0.000 1.001 277 L CA -0.521 54.377 54.840 0.096 0.000 0.843 277 L CB 2.277 44.292 42.059 -0.073 0.000 1.436 277 L HN 0.644 nan 8.230 nan 0.000 0.410 278 E N 1.218 121.293 120.200 -0.209 0.000 2.234 278 E HA 0.517 4.867 4.350 -0.000 0.000 0.266 278 E C -1.907 174.555 176.600 -0.230 0.000 0.877 278 E CA -0.568 55.755 56.400 -0.128 0.000 0.758 278 E CB 1.789 31.507 29.700 0.030 0.000 1.170 278 E HN 0.324 nan 8.360 nan 0.000 0.415 279 F N 2.842 122.936 119.950 0.240 0.000 2.444 279 F HA 0.442 4.969 4.527 -0.000 0.000 0.342 279 F C 0.615 176.500 175.800 0.142 0.000 1.121 279 F CA -0.880 57.214 58.000 0.156 0.000 0.997 279 F CB 1.394 40.454 39.000 0.101 0.000 1.130 279 F HN 0.120 nan 8.300 nan 0.000 0.454 280 R N 3.874 124.554 120.500 0.300 0.000 2.265 280 R HA 0.291 4.630 4.340 -0.000 0.000 0.328 280 R C -1.003 175.372 176.300 0.126 0.000 0.969 280 R CA -0.495 55.752 56.100 0.246 0.000 0.832 280 R CB 0.470 30.957 30.300 0.311 0.000 1.139 280 R HN 0.732 nan 8.270 nan 0.000 0.457 281 H N 2.880 122.069 119.070 0.200 0.000 2.463 281 H HA 0.340 4.896 4.556 -0.000 0.000 0.332 281 H C -0.449 174.927 175.328 0.081 0.000 1.127 281 H CA -0.273 55.858 56.048 0.138 0.000 1.238 281 H CB 1.887 31.703 29.762 0.090 0.000 1.478 281 H HN 0.550 nan 8.280 nan 0.000 0.499 282 E N 1.187 121.473 120.200 0.142 0.000 2.356 282 E HA 0.312 4.662 4.350 -0.000 0.000 0.275 282 E C -0.992 175.513 176.600 -0.158 0.000 0.904 282 E CA -0.864 55.515 56.400 -0.035 0.000 0.757 282 E CB 2.456 32.109 29.700 -0.077 0.000 1.232 282 E HN 0.401 nan 8.360 nan 0.000 0.442 283 T N 1.368 115.769 114.554 -0.255 0.000 2.807 283 T HA 0.429 4.779 4.350 -0.000 0.000 0.279 283 T C -1.041 173.446 174.700 -0.355 0.000 0.993 283 T CA -0.666 61.295 62.100 -0.231 0.000 0.970 283 T CB 0.631 69.425 68.868 -0.123 0.000 0.950 283 T HN 0.343 nan 8.240 nan 0.000 0.441 284 H N 0.634 119.701 119.070 -0.005 0.000 2.524 284 H HA 0.338 4.894 4.556 -0.000 0.000 0.353 284 H C -0.422 174.900 175.328 -0.009 0.000 1.136 284 H CA -0.832 55.218 56.048 0.003 0.000 1.193 284 H CB 1.217 30.986 29.762 0.011 0.000 1.558 284 H HN 0.427 nan 8.280 nan 0.000 0.515 285 D N 2.099 122.579 120.400 0.133 0.000 2.600 285 D HA 0.085 4.725 4.640 -0.000 0.000 0.226 285 D C -0.564 175.786 176.300 0.083 0.000 1.119 285 D CA 0.449 54.497 54.000 0.080 0.000 1.051 285 D CB -0.278 40.570 40.800 0.079 0.000 1.106 285 D HN 0.504 nan 8.370 nan 0.000 0.491 286 T N 0.096 114.695 114.554 0.076 0.000 2.802 286 T HA 0.171 4.521 4.350 -0.000 0.000 0.311 286 T C 0.694 175.427 174.700 0.054 0.000 1.405 286 T CA -0.524 61.613 62.100 0.061 0.000 1.016 286 T CB 1.275 70.169 68.868 0.044 0.000 1.352 286 T HN 0.082 nan 8.240 nan 0.000 0.498 287 E N 0.300 120.529 120.200 0.047 0.000 2.158 287 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 287 E C 0.498 177.104 176.600 0.009 0.000 0.982 287 E CA 0.540 56.962 56.400 0.038 0.000 0.823 287 E CB 0.329 30.050 29.700 0.036 0.000 0.766 287 E HN 0.484 nan 8.360 nan 0.000 0.468 288 Q N -0.016 119.791 119.800 0.012 0.000 2.284 288 Q HA 0.225 4.565 4.340 -0.000 0.000 0.269 288 Q C -0.648 175.368 176.000 0.025 0.000 1.026 288 Q CA -0.238 55.571 55.803 0.010 0.000 0.831 288 Q CB 1.785 30.524 28.738 0.001 0.000 1.322 288 Q HN 0.072 nan 8.270 nan 0.000 0.419 289 L N 3.353 124.600 121.223 0.040 0.000 2.547 289 L HA 0.462 4.802 4.340 -0.000 0.000 0.218 289 L C -0.837 176.039 176.870 0.011 0.000 1.048 289 L CA 0.617 55.458 54.840 0.001 0.000 0.859 289 L CB 0.899 42.950 42.059 -0.014 0.000 1.128 289 L HN 0.609 nan 8.230 nan 0.000 0.483 290 L N -0.672 120.585 121.223 0.057 0.000 2.333 290 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 290 L C -1.712 175.180 176.870 0.036 0.000 1.010 290 L CA -1.823 53.020 54.840 0.004 0.000 0.818 290 L CB 0.979 42.985 42.059 -0.089 0.000 1.306 290 L HN -0.272 nan 8.230 nan 0.000 0.430 291 P HA -0.061 nan 4.420 nan 0.000 0.218 291 P C 0.204 177.420 177.300 -0.139 0.000 1.149 291 P CA 1.051 64.127 63.100 -0.041 0.000 0.817 291 P CB 0.172 31.833 31.700 -0.065 0.000 0.785 292 T N -6.375 107.956 114.554 -0.371 0.000 2.669 292 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 292 T C 1.430 175.566 174.700 -0.940 0.000 1.019 292 T CA -0.186 61.544 62.100 -0.616 0.000 1.039 292 T CB 0.781 69.433 68.868 -0.360 0.000 1.374 292 T HN -0.074 nan 8.240 nan 0.000 0.523 293 G N 0.255 108.693 108.800 -0.603 0.000 2.418 293 G HA2 0.241 4.200 3.960 -0.000 0.000 0.217 293 G HA3 0.241 4.200 3.960 -0.000 0.000 0.217 293 G C 0.311 175.106 174.900 -0.175 0.000 1.158 293 G CA 0.926 45.889 45.100 -0.227 0.000 0.771 293 G HN 0.883 nan 8.290 nan 0.000 0.545 294 T N -0.620 113.794 114.554 -0.232 0.000 2.916 294 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 294 T C -1.153 173.387 174.700 -0.266 0.000 1.031 294 T CA -0.476 61.499 62.100 -0.209 0.000 0.993 294 T CB 2.838 71.642 68.868 -0.107 0.000 1.045 294 T HN -0.047 nan 8.240 nan 0.000 0.454 295 V N 3.780 123.549 119.914 -0.241 0.000 2.417 295 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 295 V C -0.315 175.587 176.094 -0.320 0.000 1.024 295 V CA -0.978 61.142 62.300 -0.299 0.000 0.861 295 V CB 1.761 33.400 31.823 -0.306 0.000 0.985 295 V HN 0.739 nan 8.190 nan 0.000 0.436 296 N N 2.611 121.114 118.700 -0.328 0.000 2.487 296 N HA 0.494 5.234 4.740 -0.000 0.000 0.292 296 N C -1.164 174.158 175.510 -0.314 0.000 1.108 296 N CA -0.269 52.687 53.050 -0.156 0.000 0.956 296 N CB 1.208 39.646 38.487 -0.082 0.000 1.176 296 N HN 0.589 nan 8.380 nan 0.000 0.484 297 Y N 1.075 121.501 120.300 0.210 0.000 2.787 297 Y HA 0.305 4.855 4.550 -0.000 0.000 0.352 297 Y C -1.556 174.419 175.900 0.126 0.000 1.027 297 Y CA -1.561 56.630 58.100 0.151 0.000 1.219 297 Y CB 1.664 40.229 38.460 0.176 0.000 1.110 297 Y HN 0.530 nan 8.280 nan 0.000 0.614 298 P HA -0.090 nan 4.420 nan 0.000 0.218 298 P C 0.493 177.830 177.300 0.061 0.000 1.149 298 P CA 1.529 64.744 63.100 0.191 0.000 0.817 298 P CB 0.477 32.209 31.700 0.054 0.000 0.785 299 N N -1.374 117.347 118.700 0.035 0.000 2.143 299 N HA 0.103 4.843 4.740 -0.000 0.000 0.222 299 N C -0.569 174.896 175.510 -0.076 0.000 1.264 299 N CA 0.201 53.233 53.050 -0.031 0.000 0.897 299 N CB 0.878 39.329 38.487 -0.061 0.000 1.092 299 N HN 0.225 nan 8.380 nan 0.000 0.516 300 D N -0.797 119.565 120.400 -0.063 0.000 2.581 300 D HA 0.518 5.158 4.640 -0.000 0.000 0.232 300 D C -0.923 175.180 176.300 -0.329 0.000 1.143 300 D CA -0.373 53.447 54.000 -0.301 0.000 0.881 300 D CB 1.533 42.054 40.800 -0.465 0.000 1.500 300 D HN -0.138 nan 8.370 nan 0.000 0.458 301 Y N -0.704 119.370 120.300 -0.377 0.000 2.506 301 Y HA -0.165 4.385 4.550 -0.000 0.000 0.020 301 Y C 1.240 176.843 175.900 -0.495 0.000 1.702 301 Y CA -0.158 57.570 58.100 -0.619 0.000 1.419 301 Y CB -0.949 36.677 38.460 -1.390 0.000 2.065 301 Y HN 0.509 nan 8.280 nan 0.000 0.254 302 A N 0.844 123.536 122.820 -0.212 0.000 2.014 302 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 302 A C 0.391 177.920 177.584 -0.091 0.000 1.163 302 A CA 1.589 53.611 52.037 -0.025 0.000 0.652 302 A CB -0.706 18.438 19.000 0.239 0.000 0.808 302 A HN 0.687 nan 8.150 nan 0.000 0.449 303 Y N -1.796 118.393 120.300 -0.186 0.000 2.316 303 Y HA 0.499 5.049 4.550 -0.000 0.000 0.324 303 Y C 1.425 177.220 175.900 -0.176 0.000 1.267 303 Y CA -0.330 57.506 58.100 -0.440 0.000 1.311 303 Y CB 0.078 38.101 38.460 -0.729 0.000 1.267 303 Y HN 0.026 nan 8.280 nan 0.000 0.516 304 T N -1.521 113.031 114.554 -0.002 0.000 3.051 304 T HA 0.258 4.608 4.350 -0.000 0.000 0.255 304 T C 0.217 175.057 174.700 0.232 0.000 1.085 304 T CA 0.347 62.403 62.100 -0.073 0.000 1.109 304 T CB -0.176 68.471 68.868 -0.369 0.000 0.921 304 T HN 0.885 nan 8.240 nan 0.000 0.488 305 R N -0.707 119.961 120.500 0.279 0.000 2.765 305 R HA 0.612 4.951 4.340 -0.000 0.000 0.277 305 R C -2.357 173.961 176.300 0.030 0.000 1.028 305 R CA -1.081 55.163 56.100 0.240 0.000 0.860 305 R CB 1.024 31.400 30.300 0.125 0.000 1.270 305 R HN 0.013 nan 8.270 nan 0.000 0.484 306 V N 0.395 120.250 119.914 -0.098 0.000 2.769 306 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 306 V C -0.409 175.477 176.094 -0.346 0.000 1.061 306 V CA -0.853 61.190 62.300 -0.429 0.000 0.931 306 V CB 2.014 33.498 31.823 -0.565 0.000 1.010 306 V HN 0.832 nan 8.190 nan 0.000 0.433 307 S N 1.538 116.966 115.700 -0.452 0.000 2.548 307 S HA 0.536 5.006 4.470 -0.000 0.000 0.286 307 S C -0.822 173.442 174.600 -0.561 0.000 1.098 307 S CA -0.667 57.263 58.200 -0.449 0.000 0.930 307 S CB 2.044 64.960 63.200 -0.473 0.000 1.070 307 S HN 0.853 nan 8.310 nan 0.000 0.480 308 E N 1.655 121.630 120.200 -0.375 0.000 2.149 308 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 308 E C -0.294 176.208 176.600 -0.163 0.000 0.888 308 E CA -0.374 55.891 56.400 -0.225 0.000 0.742 308 E CB 0.300 30.039 29.700 0.065 0.000 1.164 308 E HN 0.622 nan 8.360 nan 0.000 0.422 309 F N 2.857 122.762 119.950 -0.075 0.000 2.250 309 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 309 F C 2.103 177.825 175.800 -0.130 0.000 1.077 309 F CA 0.927 58.833 58.000 -0.156 0.000 1.348 309 F CB 0.003 38.866 39.000 -0.229 0.000 1.040 309 F HN 0.415 nan 8.300 nan 0.000 0.509 310 K N -0.578 119.850 120.400 0.047 0.000 2.152 310 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 310 K C 1.850 178.392 176.600 -0.097 0.000 1.048 310 K CA 1.192 57.452 56.287 -0.045 0.000 0.933 310 K CB -0.320 32.129 32.500 -0.085 0.000 0.721 310 K HN 0.373 nan 8.250 nan 0.000 0.447 311 H N 0.064 119.098 119.070 -0.060 0.000 2.422 311 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 311 H C 2.011 177.173 175.328 -0.277 0.000 1.098 311 H CA 1.415 57.425 56.048 -0.062 0.000 1.315 311 H CB 0.093 29.869 29.762 0.023 0.000 1.382 311 H HN 0.217 nan 8.280 nan 0.000 0.523 312 I N 0.058 120.516 120.570 -0.186 0.000 2.628 312 I HA -0.134 4.036 4.170 -0.000 0.000 0.255 312 I C 2.668 178.559 176.117 -0.376 0.000 1.119 312 I CA 1.233 62.223 61.300 -0.516 0.000 1.448 312 I CB -0.148 37.791 38.000 -0.100 0.000 1.133 312 I HN 0.195 nan 8.210 nan 0.000 0.438 313 T N -1.701 112.760 114.554 -0.156 0.000 2.942 313 T HA 0.121 4.471 4.350 -0.000 0.000 0.265 313 T C 1.744 176.382 174.700 -0.103 0.000 1.062 313 T CA 0.846 62.885 62.100 -0.101 0.000 1.139 313 T CB 0.017 68.842 68.868 -0.071 0.000 0.883 313 T HN 0.520 nan 8.240 nan 0.000 0.468 314 G N 0.979 109.714 108.800 -0.109 0.000 2.159 314 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 314 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 314 G C -0.105 174.777 174.900 -0.031 0.000 0.977 314 G CA 0.289 45.349 45.100 -0.067 0.000 0.652 314 G HN 0.933 nan 8.290 nan 0.000 0.531 315 Q N 0.167 119.954 119.800 -0.022 0.000 2.395 315 Q HA 0.364 4.704 4.340 -0.000 0.000 0.271 315 Q C 0.633 176.658 176.000 0.043 0.000 1.026 315 Q CA -0.167 55.652 55.803 0.026 0.000 0.900 315 Q CB 0.376 29.140 28.738 0.043 0.000 1.266 315 Q HN 0.546 nan 8.270 nan 0.000 0.430 316 R N 2.831 123.377 120.500 0.077 0.000 2.460 316 R HA 0.357 4.697 4.340 -0.000 0.000 0.303 316 R C -1.487 174.913 176.300 0.166 0.000 0.968 316 R CA -0.409 55.743 56.100 0.087 0.000 0.889 316 R CB 1.068 31.400 30.300 0.053 0.000 1.123 316 R HN 0.789 nan 8.270 nan 0.000 0.455 317 H N 2.644 121.745 119.070 0.050 0.000 3.060 317 H HA 0.045 4.601 4.556 -0.000 0.000 0.330 317 H C -0.070 175.313 175.328 0.093 0.000 1.305 317 H CA -0.406 55.693 56.048 0.084 0.000 1.209 317 H CB 1.179 30.961 29.762 0.034 0.000 1.913 317 H HN 0.946 nan 8.280 nan 0.000 0.534 318 H N 1.474 120.566 119.070 0.036 0.000 2.547 318 H HA 0.182 4.738 4.556 -0.000 0.000 0.272 318 H C -0.260 175.183 175.328 0.192 0.000 0.989 318 H CA 0.158 56.256 56.048 0.084 0.000 1.214 318 H CB 0.964 30.724 29.762 -0.004 0.000 1.389 318 H HN 0.417 nan 8.280 nan 0.000 0.577 319 Q N 0.006 119.828 119.800 0.037 0.000 2.712 319 Q HA 0.525 4.864 4.340 -0.000 0.000 0.267 319 Q C -0.779 175.197 176.000 -0.040 0.000 1.062 319 Q CA -0.934 54.840 55.803 -0.047 0.000 0.888 319 Q CB 2.486 31.119 28.738 -0.175 0.000 1.374 319 Q HN 0.137 nan 8.270 nan 0.000 0.498 320 T N -0.354 114.167 114.554 -0.056 0.000 2.916 320 T HA 0.520 4.870 4.350 -0.000 0.000 0.305 320 T C -1.524 173.154 174.700 -0.036 0.000 1.119 320 T CA -0.424 61.648 62.100 -0.047 0.000 1.008 320 T CB 1.530 70.409 68.868 0.018 0.000 1.129 320 T HN 0.418 nan 8.240 nan 0.000 0.480 321 S N 1.719 117.407 115.700 -0.020 0.000 2.502 321 S HA 0.786 5.256 4.470 -0.000 0.000 0.304 321 S C -0.331 174.316 174.600 0.078 0.000 1.097 321 S CA -0.659 57.560 58.200 0.033 0.000 1.045 321 S CB 1.394 64.621 63.200 0.045 0.000 1.019 321 S HN 0.839 nan 8.310 nan 0.000 0.481 322 V N 0.735 120.665 119.914 0.026 0.000 3.155 322 V HA 0.975 5.095 4.120 -0.000 0.000 0.313 322 V C -0.739 175.266 176.094 -0.147 0.000 1.162 322 V CA -0.788 61.419 62.300 -0.156 0.000 1.048 322 V CB 1.774 33.469 31.823 -0.213 0.000 1.092 322 V HN 0.606 nan 8.190 nan 0.000 0.447 323 V N 1.390 121.065 119.914 -0.398 0.000 2.686 323 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 323 V C -1.760 174.053 176.094 -0.469 0.000 1.065 323 V CA -0.403 61.683 62.300 -0.356 0.000 0.894 323 V CB 2.001 33.654 31.823 -0.282 0.000 1.004 323 V HN 0.882 nan 8.190 nan 0.000 0.424 324 Y N 3.731 123.900 120.300 -0.219 0.000 2.330 324 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 324 Y C 0.445 176.221 175.900 -0.206 0.000 1.036 324 Y CA -0.373 57.525 58.100 -0.336 0.000 1.125 324 Y CB 1.689 39.843 38.460 -0.511 0.000 1.194 324 Y HN 0.590 nan 8.280 nan 0.000 0.469 325 E N 2.896 123.025 120.200 -0.119 0.000 2.134 325 E HA 0.292 4.642 4.350 -0.000 0.000 0.278 325 E C -1.647 174.805 176.600 -0.246 0.000 0.959 325 E CA -0.638 55.705 56.400 -0.095 0.000 0.783 325 E CB 0.921 30.622 29.700 0.001 0.000 1.095 325 E HN 0.483 nan 8.360 nan 0.000 0.399 326 Y N 3.342 123.618 120.300 -0.040 0.000 2.328 326 Y HA 0.293 4.843 4.550 -0.000 0.000 0.337 326 Y C -2.156 173.693 175.900 -0.084 0.000 0.966 326 Y CA -2.887 55.200 58.100 -0.022 0.000 1.136 326 Y CB 1.144 39.605 38.460 0.001 0.000 1.170 326 Y HN 0.412 nan 8.280 nan 0.000 0.470 327 P HA 0.176 nan 4.420 nan 0.000 0.268 327 P C -0.432 176.885 177.300 0.029 0.000 1.204 327 P CA -0.084 62.996 63.100 -0.033 0.000 0.768 327 P CB 0.734 32.364 31.700 -0.116 0.000 0.842 328 R N 1.878 122.399 120.500 0.035 0.000 2.795 328 R HA 0.602 4.942 4.340 -0.000 0.000 0.275 328 R C 0.662 176.996 176.300 0.058 0.000 0.981 328 R CA -0.950 55.180 56.100 0.050 0.000 0.917 328 R CB 1.640 31.975 30.300 0.059 0.000 1.202 328 R HN 0.371 nan 8.270 nan 0.000 0.469 329 A N 1.061 123.915 122.820 0.057 0.000 1.984 329 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 329 A C 0.187 177.815 177.584 0.074 0.000 1.173 329 A CA 0.941 53.021 52.037 0.071 0.000 0.673 329 A CB 0.130 19.168 19.000 0.062 0.000 0.830 329 A HN 0.571 nan 8.150 nan 0.000 0.453 330 E N -1.896 118.338 120.200 0.056 0.000 2.232 330 E HA 0.589 4.939 4.350 -0.000 0.000 0.264 330 E C 0.324 176.949 176.600 0.042 0.000 0.973 330 E CA 0.634 57.061 56.400 0.046 0.000 0.849 330 E CB 1.512 31.232 29.700 0.032 0.000 1.198 330 E HN 0.725 nan 8.360 nan 0.000 0.407 331 G N 1.153 109.968 108.800 0.025 0.000 2.331 331 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.479 331 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.479 331 G C -1.326 173.533 174.900 -0.069 0.000 1.262 331 G CA -0.953 44.151 45.100 0.006 0.000 1.029 331 G HN 0.495 nan 8.290 nan 0.000 0.487 332 D N 2.164 122.473 120.400 -0.151 0.000 2.472 332 D HA 0.440 5.080 4.640 -0.000 0.000 0.237 332 D C -1.960 173.969 176.300 -0.619 0.000 1.141 332 D CA -0.064 53.720 54.000 -0.360 0.000 0.875 332 D CB 0.840 41.401 40.800 -0.400 0.000 1.192 332 D HN 0.213 nan 8.370 nan 0.000 0.450 333 P HA 0.101 nan 4.420 nan 0.000 0.276 333 P C -0.444 176.579 177.300 -0.462 0.000 1.253 333 P CA 0.259 63.118 63.100 -0.402 0.000 0.766 333 P CB 0.192 31.543 31.700 -0.581 0.000 0.845 334 Y N 1.068 121.395 120.300 0.045 0.000 2.638 334 Y HA 0.235 4.785 4.550 -0.000 0.000 0.275 334 Y C 0.295 176.069 175.900 -0.210 0.000 1.122 334 Y CA -0.167 57.889 58.100 -0.074 0.000 1.266 334 Y CB 0.435 38.881 38.460 -0.023 0.000 1.317 334 Y HN 0.198 nan 8.280 nan 0.000 0.501 335 Y N 1.163 121.580 120.300 0.194 0.000 2.376 335 Y HA 0.436 4.986 4.550 -0.000 0.000 0.340 335 Y C -2.672 173.327 175.900 0.165 0.000 0.965 335 Y CA -3.511 54.636 58.100 0.079 0.000 1.078 335 Y CB 1.166 39.604 38.460 -0.036 0.000 1.193 335 Y HN -0.207 nan 8.280 nan 0.000 0.452 336 P HA 0.105 nan 4.420 nan 0.000 0.271 336 P C -0.810 176.416 177.300 -0.123 0.000 1.218 336 P CA -0.254 62.591 63.100 -0.425 0.000 0.780 336 P CB 0.840 31.917 31.700 -1.038 0.000 0.901 337 V N 4.880 124.769 119.914 -0.043 0.000 2.270 337 V HA 0.213 4.333 4.120 -0.000 0.000 0.263 337 V C -2.125 173.930 176.094 -0.064 0.000 1.066 337 V CA -1.802 60.502 62.300 0.006 0.000 0.857 337 V CB 0.550 32.461 31.823 0.145 0.000 1.099 337 V HN 0.482 nan 8.190 nan 0.000 0.476 338 P HA 0.248 nan 4.420 nan 0.000 0.271 338 P C -0.259 176.995 177.300 -0.077 0.000 1.380 338 P CA 0.126 63.180 63.100 -0.076 0.000 0.992 338 P CB 0.036 31.694 31.700 -0.070 0.000 1.230 339 R N 2.811 123.311 120.500 -0.000 0.000 2.707 339 R HA 0.487 4.827 4.340 -0.000 0.000 0.272 339 R C -2.725 173.592 176.300 0.028 0.000 1.011 339 R CA -2.138 53.958 56.100 -0.007 0.000 0.893 339 R CB 0.276 30.563 30.300 -0.023 0.000 1.233 339 R HN -0.114 nan 8.270 nan 0.000 0.464 340 P HA -0.326 nan 4.420 nan 0.000 0.217 340 P C 0.963 178.277 177.300 0.024 0.000 1.158 340 P CA 2.150 65.262 63.100 0.020 0.000 0.887 340 P CB 0.084 31.789 31.700 0.008 0.000 0.792 341 E N -1.304 118.908 120.200 0.020 0.000 2.204 341 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 341 E C 1.451 178.066 176.600 0.024 0.000 0.989 341 E CA 1.022 57.432 56.400 0.016 0.000 0.824 341 E CB -0.690 29.020 29.700 0.016 0.000 0.756 341 E HN 0.199 nan 8.360 nan 0.000 0.477 342 N N 1.442 120.169 118.700 0.044 0.000 2.251 342 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 342 N C 1.889 177.425 175.510 0.043 0.000 1.019 342 N CA 1.465 54.542 53.050 0.045 0.000 0.862 342 N CB -0.430 38.128 38.487 0.120 0.000 0.992 342 N HN 0.315 nan 8.380 nan 0.000 0.429 343 A N 1.098 123.980 122.820 0.102 0.000 1.978 343 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 343 A C 2.158 179.801 177.584 0.098 0.000 1.170 343 A CA 1.665 53.788 52.037 0.143 0.000 0.636 343 A CB -0.525 18.547 19.000 0.121 0.000 0.810 343 A HN 0.401 nan 8.150 nan 0.000 0.448 344 E N -0.527 119.695 120.200 0.037 0.000 2.072 344 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 344 E C 1.956 178.527 176.600 -0.048 0.000 0.982 344 E CA 0.823 57.215 56.400 -0.014 0.000 0.803 344 E CB -0.171 29.515 29.700 -0.025 0.000 0.755 344 E HN 0.592 nan 8.360 nan 0.000 0.453 345 L N 0.161 121.372 121.223 -0.021 0.000 2.056 345 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 345 L C 2.385 179.283 176.870 0.047 0.000 1.078 345 L CA 1.376 56.207 54.840 -0.015 0.000 0.749 345 L CB -0.350 41.740 42.059 0.051 0.000 0.901 345 L HN 0.334 nan 8.230 nan 0.000 0.433 346 Y N 1.146 121.390 120.300 -0.093 0.000 2.128 346 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 346 Y C 2.527 178.429 175.900 0.004 0.000 1.154 346 Y CA 1.871 59.923 58.100 -0.080 0.000 1.149 346 Y CB -0.327 37.968 38.460 -0.274 0.000 0.976 346 Y HN 0.046 nan 8.280 nan 0.000 0.505 347 K N 0.248 120.508 120.400 -0.233 0.000 2.089 347 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 347 K C 2.115 178.520 176.600 -0.325 0.000 1.048 347 K CA 2.198 58.298 56.287 -0.312 0.000 0.926 347 K CB -0.159 32.251 32.500 -0.149 0.000 0.714 347 K HN 0.367 nan 8.250 nan 0.000 0.448 348 K N -0.345 119.873 120.400 -0.304 0.000 2.002 348 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 348 K C 2.129 178.602 176.600 -0.211 0.000 1.048 348 K CA 1.818 57.863 56.287 -0.404 0.000 0.930 348 K CB -0.269 31.750 32.500 -0.801 0.000 0.714 348 K HN 0.212 nan 8.250 nan 0.000 0.438 349 Y N 1.215 121.482 120.300 -0.055 0.000 2.224 349 Y HA -0.217 4.332 4.550 -0.000 0.000 0.289 349 Y C 2.545 178.248 175.900 -0.329 0.000 1.146 349 Y CA 1.292 59.338 58.100 -0.090 0.000 1.182 349 Y CB -0.061 38.450 38.460 0.085 0.000 0.983 349 Y HN 0.244 nan 8.280 nan 0.000 0.524 350 E N 0.434 120.384 120.200 -0.417 0.000 2.118 350 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 350 E C 2.280 178.697 176.600 -0.304 0.000 0.992 350 E CA 1.124 57.217 56.400 -0.511 0.000 0.804 350 E CB -0.189 29.049 29.700 -0.769 0.000 0.741 350 E HN 0.436 nan 8.360 nan 0.000 0.458 351 A N 0.767 123.429 122.820 -0.263 0.000 1.969 351 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 351 A C 2.163 179.621 177.584 -0.210 0.000 1.169 351 A CA 0.971 52.892 52.037 -0.194 0.000 0.635 351 A CB -0.469 18.429 19.000 -0.169 0.000 0.810 351 A HN 0.307 nan 8.150 nan 0.000 0.445 352 L N -0.915 120.110 121.223 -0.330 0.000 2.044 352 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 352 L C 3.018 179.648 176.870 -0.401 0.000 1.075 352 L CA 0.988 55.497 54.840 -0.552 0.000 0.747 352 L CB -0.584 40.746 42.059 -1.215 0.000 0.903 352 L HN 0.405 nan 8.230 nan 0.000 0.435 353 A N -0.344 122.270 122.820 -0.344 0.000 2.131 353 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 353 A C 1.724 179.228 177.584 -0.134 0.000 1.158 353 A CA 2.015 53.880 52.037 -0.287 0.000 0.665 353 A CB -0.523 17.952 19.000 -0.874 0.000 0.795 353 A HN 0.365 nan 8.150 nan 0.000 0.460 354 D N -0.701 119.630 120.400 -0.115 0.000 2.213 354 D HA 0.164 4.804 4.640 -0.000 0.000 0.205 354 D C 2.079 178.390 176.300 0.018 0.000 0.961 354 D CA 1.141 55.118 54.000 -0.038 0.000 0.853 354 D CB -0.054 40.706 40.800 -0.066 0.000 0.967 354 D HN 0.405 nan 8.370 nan 0.000 0.496 355 A N 0.304 123.132 122.820 0.014 0.000 2.072 355 A HA 0.372 4.692 4.320 -0.000 0.000 0.216 355 A C 1.357 179.007 177.584 0.111 0.000 1.156 355 A CA 0.492 52.556 52.037 0.046 0.000 0.701 355 A CB -0.198 18.812 19.000 0.017 0.000 0.816 355 A HN 0.170 nan 8.150 nan 0.000 0.458 356 A N 1.047 123.976 122.820 0.182 0.000 2.444 356 A HA 0.352 4.672 4.320 -0.000 0.000 0.287 356 A C 1.141 178.847 177.584 0.203 0.000 1.195 356 A CA 0.143 52.328 52.037 0.246 0.000 0.858 356 A CB -0.202 19.043 19.000 0.408 0.000 1.117 356 A HN 0.643 nan 8.150 nan 0.000 0.521 357 Q N 1.584 121.479 119.800 0.159 0.000 2.212 357 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 357 Q C -0.223 175.891 176.000 0.191 0.000 0.950 357 Q CA 1.046 56.943 55.803 0.158 0.000 0.863 357 Q CB 0.061 28.871 28.738 0.119 0.000 0.944 357 Q HN 0.659 nan 8.270 nan 0.000 0.465 358 D N 1.023 121.492 120.400 0.115 0.000 2.328 358 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 358 D C -0.527 175.537 176.300 -0.394 0.000 1.072 358 D CA 0.179 54.173 54.000 -0.009 0.000 0.850 358 D CB 0.979 41.790 40.800 0.019 0.000 0.922 358 D HN -0.003 nan 8.370 nan 0.000 0.516 359 V N 0.460 120.275 119.914 -0.166 0.000 2.588 359 V HA 0.343 4.463 4.120 -0.000 0.000 0.304 359 V C 0.166 176.267 176.094 0.012 0.000 1.042 359 V CA -0.656 61.503 62.300 -0.234 0.000 0.877 359 V CB 2.328 34.059 31.823 -0.153 0.000 0.996 359 V HN -0.173 nan 8.190 nan 0.000 0.425 360 T N 4.912 119.465 114.554 -0.002 0.000 2.797 360 T HA 0.670 5.020 4.350 -0.000 0.000 0.279 360 T C -0.824 173.884 174.700 0.014 0.000 0.991 360 T CA -0.103 62.122 62.100 0.209 0.000 0.979 360 T CB 0.706 69.774 68.868 0.332 0.000 0.943 360 T HN 0.297 nan 8.240 nan 0.000 0.444 361 F N 2.569 122.563 119.950 0.074 0.000 2.411 361 F HA 0.669 5.196 4.527 -0.000 0.000 0.352 361 F C 0.226 176.086 175.800 0.101 0.000 1.123 361 F CA -0.881 57.164 58.000 0.074 0.000 1.044 361 F CB 1.494 40.550 39.000 0.093 0.000 1.135 361 F HN 0.263 nan 8.300 nan 0.000 0.461 362 V N 2.832 122.859 119.914 0.188 0.000 3.012 362 V HA 0.972 5.092 4.120 -0.000 0.000 0.307 362 V C -0.481 175.683 176.094 0.117 0.000 1.166 362 V CA 0.207 62.604 62.300 0.162 0.000 0.974 362 V CB 1.474 33.372 31.823 0.125 0.000 1.040 362 V HN 1.254 nan 8.190 nan 0.000 0.428 363 G N 4.591 113.487 108.800 0.161 0.000 2.479 363 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 363 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 363 G C 0.121 175.114 174.900 0.156 0.000 1.295 363 G CA 0.275 45.465 45.100 0.150 0.000 0.922 363 G HN 1.385 nan 8.290 nan 0.000 0.582 364 R N -0.431 120.157 120.500 0.147 0.000 2.096 364 R HA -0.033 4.307 4.340 -0.000 0.000 0.240 364 R C 2.331 178.673 176.300 0.071 0.000 1.139 364 R CA 2.340 58.501 56.100 0.102 0.000 0.952 364 R CB -0.385 29.981 30.300 0.111 0.000 0.854 364 R HN 0.540 nan 8.270 nan 0.000 0.436 365 L N -0.362 120.899 121.223 0.062 0.000 2.209 365 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 365 L C 2.638 179.640 176.870 0.220 0.000 1.094 365 L CA 0.790 55.683 54.840 0.088 0.000 0.790 365 L CB -0.311 41.675 42.059 -0.123 0.000 0.932 365 L HN 0.290 nan 8.230 nan 0.000 0.447 366 A N 0.018 122.940 122.820 0.171 0.000 1.970 366 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 366 A C 2.180 179.998 177.584 0.390 0.000 1.170 366 A CA 1.750 53.978 52.037 0.319 0.000 0.645 366 A CB -0.536 18.606 19.000 0.236 0.000 0.816 366 A HN 0.445 nan 8.150 nan 0.000 0.447 367 T N -7.113 107.594 114.554 0.254 0.000 3.085 367 T HA 0.199 4.549 4.350 -0.000 0.000 0.264 367 T C 0.266 174.900 174.700 -0.109 0.000 1.019 367 T CA 0.173 62.395 62.100 0.203 0.000 0.910 367 T CB -0.438 68.552 68.868 0.203 0.000 1.059 367 T HN 0.693 nan 8.240 nan 0.000 0.542 368 Y N 2.264 122.432 120.300 -0.219 0.000 3.057 368 Y HA -0.252 4.298 4.550 -0.000 0.000 0.192 368 Y C -0.460 175.246 175.900 -0.323 0.000 1.448 368 Y CA -0.006 57.896 58.100 -0.331 0.000 1.065 368 Y CB -1.682 36.280 38.460 -0.830 0.000 1.369 368 Y HN 0.451 nan 8.280 nan 0.000 0.460 369 R N 1.710 122.017 120.500 -0.322 0.000 2.575 369 R HA 0.248 4.588 4.340 -0.000 0.000 0.293 369 R C -0.976 175.172 176.300 -0.253 0.000 0.983 369 R CA -1.224 54.611 56.100 -0.442 0.000 0.887 369 R CB 1.114 30.855 30.300 -0.931 0.000 1.184 369 R HN 0.166 nan 8.270 nan 0.000 0.445 370 Y N 3.968 124.134 120.300 -0.223 0.000 2.525 370 Y HA 0.040 4.590 4.550 -0.000 0.000 0.337 370 Y C -1.002 174.987 175.900 0.147 0.000 1.248 370 Y CA -0.262 57.851 58.100 0.022 0.000 1.882 370 Y CB -0.386 38.142 38.460 0.112 0.000 1.811 370 Y HN 0.347 nan 8.280 nan 0.000 0.434 371 Y N 2.543 123.020 120.300 0.295 0.000 2.360 371 Y HA 0.301 4.851 4.550 -0.000 0.000 0.337 371 Y C 0.602 176.579 175.900 0.127 0.000 1.039 371 Y CA -1.824 56.368 58.100 0.154 0.000 1.109 371 Y CB 0.860 39.376 38.460 0.094 0.000 1.201 371 Y HN 0.366 nan 8.280 nan 0.000 0.458 372 N N 2.565 121.373 118.700 0.180 0.000 2.317 372 N HA 0.135 4.875 4.740 -0.000 0.000 0.245 372 N C 1.321 176.780 175.510 -0.085 0.000 1.294 372 N CA -0.060 53.001 53.050 0.018 0.000 0.924 372 N CB 0.566 38.957 38.487 -0.161 0.000 1.186 372 N HN 0.670 nan 8.380 nan 0.000 0.495 373 M N 0.279 119.785 119.600 -0.158 0.000 2.080 373 M HA -0.193 4.286 4.480 -0.000 0.000 0.260 373 M C 1.473 177.547 176.300 -0.377 0.000 1.068 373 M CA 1.540 56.642 55.300 -0.329 0.000 1.109 373 M CB -0.417 31.985 32.600 -0.331 0.000 1.342 373 M HN 0.564 nan 8.290 nan 0.000 0.405 374 D N 0.016 120.212 120.400 -0.340 0.000 2.218 374 D HA -0.205 4.435 4.640 -0.000 0.000 0.204 374 D C 1.616 177.768 176.300 -0.246 0.000 0.976 374 D CA 1.336 55.188 54.000 -0.247 0.000 0.853 374 D CB -0.475 40.070 40.800 -0.426 0.000 0.939 374 D HN 0.522 nan 8.370 nan 0.000 0.481 375 Q N 0.211 119.817 119.800 -0.323 0.000 2.083 375 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 375 Q C 2.633 178.391 176.000 -0.403 0.000 0.969 375 Q CA 0.771 56.291 55.803 -0.472 0.000 0.838 375 Q CB 0.159 28.438 28.738 -0.764 0.000 0.900 375 Q HN 0.168 nan 8.270 nan 0.000 0.436 376 V N 0.414 120.209 119.914 -0.198 0.000 2.407 376 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 376 V C 2.202 178.293 176.094 -0.005 0.000 1.055 376 V CA 1.305 63.601 62.300 -0.007 0.000 1.049 376 V CB -0.300 31.587 31.823 0.108 0.000 0.662 376 V HN 0.184 nan 8.190 nan 0.000 0.455 377 V N 0.212 120.092 119.914 -0.056 0.000 2.295 377 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 377 V C 2.683 178.745 176.094 -0.055 0.000 1.049 377 V CA 2.049 64.347 62.300 -0.003 0.000 1.024 377 V CB -1.087 30.756 31.823 0.033 0.000 0.648 377 V HN 0.568 nan 8.190 nan 0.000 0.447 378 A N -0.934 121.834 122.820 -0.086 0.000 1.877 378 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 378 A C 2.261 179.813 177.584 -0.053 0.000 1.186 378 A CA 2.143 54.130 52.037 -0.085 0.000 0.620 378 A CB -0.632 18.302 19.000 -0.111 0.000 0.822 378 A HN 0.577 nan 8.150 nan 0.000 0.443 379 Q N -0.702 119.069 119.800 -0.049 0.000 2.135 379 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 379 Q C 2.184 178.219 176.000 0.057 0.000 0.981 379 Q CA 1.645 57.468 55.803 0.033 0.000 0.856 379 Q CB -0.298 28.503 28.738 0.105 0.000 0.902 379 Q HN 0.643 nan 8.270 nan 0.000 0.425 380 A N 0.394 123.237 122.820 0.039 0.000 1.929 380 A HA -0.093 4.226 4.320 -0.000 0.000 0.216 380 A C 2.007 179.609 177.584 0.030 0.000 1.176 380 A CA 0.759 52.822 52.037 0.043 0.000 0.628 380 A CB -0.502 18.520 19.000 0.036 0.000 0.816 380 A HN 0.410 nan 8.150 nan 0.000 0.444 381 L N -0.833 120.372 121.223 -0.029 0.000 2.093 381 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 381 L C 3.059 179.976 176.870 0.077 0.000 1.085 381 L CA 1.106 55.931 54.840 -0.025 0.000 0.755 381 L CB -0.505 41.470 42.059 -0.139 0.000 0.904 381 L HN 0.456 nan 8.230 nan 0.000 0.435 382 A N -0.651 122.197 122.820 0.046 0.000 1.929 382 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 382 A C 2.316 179.937 177.584 0.061 0.000 1.176 382 A CA 1.934 54.000 52.037 0.047 0.000 0.628 382 A CB -0.738 18.285 19.000 0.037 0.000 0.816 382 A HN 0.340 nan 8.150 nan 0.000 0.444 383 T N -0.516 114.090 114.554 0.088 0.000 2.788 383 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 383 T C 1.563 176.330 174.700 0.111 0.000 1.044 383 T CA 1.575 63.736 62.100 0.101 0.000 1.139 383 T CB -0.380 68.560 68.868 0.120 0.000 0.867 383 T HN 0.513 nan 8.240 nan 0.000 0.454 384 F N 2.198 122.137 119.950 -0.019 0.000 2.134 384 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 384 F C 2.310 178.100 175.800 -0.017 0.000 1.097 384 F CA 1.025 59.003 58.000 -0.036 0.000 1.264 384 F CB -0.300 38.663 39.000 -0.061 0.000 1.001 384 F HN -0.076 nan 8.300 nan 0.000 0.479 385 R N 0.160 120.537 120.500 -0.205 0.000 2.080 385 R HA -0.164 4.176 4.340 -0.000 0.000 0.236 385 R C 2.416 178.588 176.300 -0.213 0.000 1.137 385 R CA 2.022 57.957 56.100 -0.275 0.000 0.943 385 R CB -0.420 29.825 30.300 -0.093 0.000 0.846 385 R HN 0.267 nan 8.270 nan 0.000 0.431 386 R N 0.084 120.526 120.500 -0.097 0.000 2.117 386 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 386 R C 2.094 178.351 176.300 -0.073 0.000 1.143 386 R CA 1.138 57.206 56.100 -0.053 0.000 0.968 386 R CB -0.345 29.960 30.300 0.008 0.000 0.863 386 R HN 0.104 nan 8.270 nan 0.000 0.444 387 L N 0.741 121.904 121.223 -0.100 0.000 2.109 387 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 387 L C 2.308 179.102 176.870 -0.127 0.000 1.086 387 L CA 1.668 56.461 54.840 -0.078 0.000 0.760 387 L CB -0.544 41.512 42.059 -0.006 0.000 0.910 387 L HN 0.107 nan 8.230 nan 0.000 0.437 388 Q N -0.119 119.512 119.800 -0.282 0.000 2.369 388 Q HA 0.085 4.425 4.340 -0.000 0.000 0.206 388 Q C 1.102 177.018 176.000 -0.139 0.000 0.963 388 Q CA 0.808 56.465 55.803 -0.245 0.000 0.894 388 Q CB -0.292 28.191 28.738 -0.425 0.000 0.965 388 Q HN 0.540 nan 8.270 nan 0.000 0.475 389 G N 2.798 111.523 108.800 -0.125 0.000 2.351 389 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.297 389 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.297 389 G C -0.101 174.763 174.900 -0.059 0.000 1.054 389 G CA 0.825 45.882 45.100 -0.071 0.000 1.123 389 G HN 0.476 nan 8.290 nan 0.000 0.512 390 Q N 0.000 119.758 119.800 -0.069 0.000 2.315 390 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 390 Q CA 0.000 55.742 55.803 -0.101 0.000 1.022 390 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 390 Q HN 0.000 nan 8.270 nan 0.000 0.481