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 2oan_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIAALVVDNG SGMCKAGFAG DDAPRAVFPS IVGRPRXXXX XXXXXXKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEH GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVM DATA SEQUENCE DSGDGVTHTV PIYEGYALPH AILRLDLAGR DLTDYLMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF EQEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMESXG IHETTFNSIM KCDVDIRKDL YANTVLSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKQEYD ESGPSIVHRK C 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.310 176.300 0.017 0.000 2.045 4 D CA 0.000 54.008 54.000 0.014 0.000 0.868 4 D CB 0.000 40.809 40.800 0.015 0.000 0.688 5 I N 1.311 121.895 120.570 0.024 0.000 2.337 5 I HA 0.587 4.757 4.170 -0.000 0.000 0.291 5 I C 1.081 177.272 176.117 0.123 0.000 1.046 5 I CA -0.559 60.760 61.300 0.030 0.000 1.324 5 I CB 1.643 39.603 38.000 -0.067 0.000 1.409 5 I HN 0.684 nan 8.210 nan 0.000 0.494 6 A N 5.456 128.399 122.820 0.205 0.000 2.327 6 A HA 0.754 5.074 4.320 -0.000 0.000 0.283 6 A C 0.411 178.216 177.584 0.367 0.000 1.127 6 A CA -0.465 51.710 52.037 0.230 0.000 0.810 6 A CB 0.605 19.712 19.000 0.178 0.000 1.066 6 A HN 0.821 nan 8.150 nan 0.000 0.492 7 A N 1.938 124.906 122.820 0.248 0.000 2.406 7 A HA 0.547 4.867 4.320 -0.000 0.000 0.243 7 A C 0.100 177.767 177.584 0.138 0.000 1.082 7 A CA -0.199 51.966 52.037 0.214 0.000 0.786 7 A CB -0.038 19.077 19.000 0.193 0.000 1.029 7 A HN 0.831 nan 8.150 nan 0.000 0.495 8 L N 1.166 122.425 121.223 0.060 0.000 2.334 8 L HA 0.491 4.831 4.340 -0.000 0.000 0.277 8 L C -0.656 176.205 176.870 -0.014 0.000 1.075 8 L CA -0.641 54.184 54.840 -0.025 0.000 0.804 8 L CB 1.440 43.460 42.059 -0.065 0.000 1.174 8 L HN 0.378 nan 8.230 nan 0.000 0.438 9 V N 3.705 123.605 119.914 -0.023 0.000 2.443 9 V HA 0.344 4.463 4.120 -0.000 0.000 0.293 9 V C -0.314 175.855 176.094 0.125 0.000 1.021 9 V CA -0.535 61.715 62.300 -0.083 0.000 0.848 9 V CB 2.044 33.556 31.823 -0.518 0.000 0.998 9 V HN 0.418 nan 8.190 nan 0.000 0.424 10 V N 3.659 123.636 119.914 0.105 0.000 2.350 10 V HA 0.389 4.509 4.120 -0.000 0.000 0.285 10 V C -0.491 175.720 176.094 0.196 0.000 1.014 10 V CA -0.506 61.901 62.300 0.179 0.000 0.831 10 V CB 1.817 33.709 31.823 0.114 0.000 1.000 10 V HN 0.890 nan 8.190 nan 0.000 0.433 11 D N 4.678 125.239 120.400 0.268 0.000 2.456 11 D HA 0.181 4.820 4.640 -0.000 0.000 0.219 11 D C 0.095 176.486 176.300 0.151 0.000 1.126 11 D CA -0.302 53.831 54.000 0.221 0.000 0.890 11 D CB 0.351 41.330 40.800 0.299 0.000 1.025 11 D HN 0.444 nan 8.370 nan 0.000 0.511 12 N N 2.355 121.149 118.700 0.156 0.000 2.483 12 N HA 0.400 5.140 4.740 -0.000 0.000 0.264 12 N C 0.260 175.793 175.510 0.037 0.000 1.197 12 N CA 0.128 53.231 53.050 0.089 0.000 0.927 12 N CB 1.578 40.160 38.487 0.158 0.000 1.065 12 N HN 0.458 nan 8.380 nan 0.000 0.461 13 G N -0.382 108.400 108.800 -0.031 0.000 2.619 13 G HA2 0.290 4.250 3.960 -0.000 0.000 0.296 13 G HA3 0.290 4.250 3.960 -0.000 0.000 0.296 13 G C 0.427 175.302 174.900 -0.042 0.000 1.334 13 G CA -0.540 44.551 45.100 -0.015 0.000 0.934 13 G HN 0.360 nan 8.290 nan 0.000 0.476 14 S N 0.095 115.787 115.700 -0.013 0.000 2.383 14 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 14 S C 2.212 176.829 174.600 0.027 0.000 1.030 14 S CA 1.841 60.033 58.200 -0.014 0.000 1.002 14 S CB -0.069 63.111 63.200 -0.033 0.000 0.829 14 S HN 0.895 nan 8.310 nan 0.000 0.467 15 G N -0.192 108.613 108.800 0.008 0.000 2.641 15 G HA2 0.352 4.312 3.960 -0.000 0.000 0.207 15 G HA3 0.352 4.312 3.960 -0.000 0.000 0.207 15 G C 0.293 175.165 174.900 -0.046 0.000 1.137 15 G CA -0.034 45.087 45.100 0.035 0.000 0.824 15 G HN 0.236 nan 8.290 nan 0.000 0.547 16 M N 0.170 119.711 119.600 -0.098 0.000 2.501 16 M HA 0.419 4.899 4.480 -0.000 0.000 0.293 16 M C -1.477 174.662 176.300 -0.269 0.000 1.192 16 M CA -0.619 54.560 55.300 -0.202 0.000 0.886 16 M CB 1.812 34.351 32.600 -0.102 0.000 1.710 16 M HN -0.071 nan 8.290 nan 0.000 0.457 17 C N 1.920 120.894 119.300 -0.543 0.000 2.376 17 C HA 0.698 5.158 4.460 -0.000 0.000 0.335 17 C C 0.042 174.854 174.990 -0.296 0.000 1.229 17 C CA -0.771 57.988 59.018 -0.431 0.000 1.867 17 C CB 1.288 28.666 27.740 -0.603 0.000 2.319 17 C HN 0.701 nan 8.230 nan 0.000 0.515 18 K N 1.740 122.094 120.400 -0.076 0.000 2.323 18 K HA 0.776 5.096 4.320 -0.000 0.000 0.259 18 K C -0.667 175.948 176.600 0.024 0.000 0.947 18 K CA 0.117 56.339 56.287 -0.110 0.000 0.819 18 K CB 1.630 34.032 32.500 -0.162 0.000 1.109 18 K HN 0.831 nan 8.250 nan 0.000 0.429 19 A N 1.515 124.282 122.820 -0.089 0.000 2.449 19 A HA 0.933 5.253 4.320 -0.000 0.000 0.302 19 A C -0.428 177.088 177.584 -0.113 0.000 1.048 19 A CA -0.202 51.869 52.037 0.058 0.000 0.708 19 A CB 1.674 20.699 19.000 0.042 0.000 1.274 19 A HN 0.725 nan 8.150 nan 0.000 0.410 20 G N -0.258 108.610 108.800 0.112 0.000 2.494 20 G HA2 0.577 4.537 3.960 -0.000 0.000 0.308 20 G HA3 0.577 4.537 3.960 -0.000 0.000 0.308 20 G C -1.733 173.078 174.900 -0.148 0.000 1.263 20 G CA -0.579 44.468 45.100 -0.088 0.000 0.840 20 G HN 0.608 nan 8.290 nan 0.000 0.479 21 F N 1.309 121.461 119.950 0.337 0.000 2.458 21 F HA 0.697 5.224 4.527 -0.000 0.000 0.336 21 F C 0.911 176.783 175.800 0.119 0.000 1.114 21 F CA -0.477 57.609 58.000 0.144 0.000 0.987 21 F CB 1.990 41.027 39.000 0.062 0.000 1.130 21 F HN 0.646 nan 8.300 nan 0.000 0.458 22 A N 1.920 124.816 122.820 0.127 0.000 2.567 22 A HA 0.411 4.731 4.320 -0.000 0.000 0.240 22 A C 1.277 178.890 177.584 0.048 0.000 1.053 22 A CA 0.974 52.984 52.037 -0.044 0.000 0.755 22 A CB -0.765 18.161 19.000 -0.123 0.000 0.978 22 A HN 1.629 nan 8.150 nan 0.000 0.507 23 G N 2.046 110.853 108.800 0.012 0.000 2.284 23 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 23 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 23 G C 0.009 174.974 174.900 0.109 0.000 1.009 23 G CA 0.259 45.388 45.100 0.048 0.000 0.625 23 G HN 0.803 nan 8.290 nan 0.000 0.501 24 D N 0.986 121.514 120.400 0.213 0.000 2.362 24 D HA 0.444 5.084 4.640 -0.000 0.000 0.242 24 D C 0.987 177.466 176.300 0.297 0.000 1.132 24 D CA -0.431 53.726 54.000 0.262 0.000 0.907 24 D CB 0.700 41.715 40.800 0.359 0.000 1.195 24 D HN 0.037 nan 8.370 nan 0.000 0.429 25 D N -0.203 120.317 120.400 0.200 0.000 2.264 25 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 25 D C 0.097 176.532 176.300 0.226 0.000 0.966 25 D CA 0.802 54.911 54.000 0.181 0.000 0.864 25 D CB 0.238 41.098 40.800 0.100 0.000 0.933 25 D HN 0.384 nan 8.370 nan 0.000 0.499 26 A N -0.220 122.682 122.820 0.137 0.000 2.604 26 A HA 0.527 4.847 4.320 -0.000 0.000 0.295 26 A C -2.780 174.228 177.584 -0.960 0.000 1.067 26 A CA -1.226 50.648 52.037 -0.272 0.000 0.683 26 A CB 1.401 20.274 19.000 -0.211 0.000 1.281 26 A HN -0.223 nan 8.150 nan 0.000 0.407 27 P HA 0.195 nan 4.420 nan 0.000 0.271 27 P C 0.095 176.940 177.300 -0.758 0.000 1.216 27 P CA -0.158 61.899 63.100 -1.739 0.000 0.776 27 P CB 0.808 31.433 31.700 -1.791 0.000 0.881 28 R N 1.357 121.577 120.500 -0.467 0.000 2.153 28 R HA 0.185 4.525 4.340 -0.000 0.000 0.218 28 R C 0.725 176.899 176.300 -0.209 0.000 1.072 28 R CA 0.647 56.610 56.100 -0.229 0.000 0.990 28 R CB -0.310 29.934 30.300 -0.093 0.000 0.889 28 R HN 0.589 nan 8.270 nan 0.000 0.452 29 A N 0.487 123.161 122.820 -0.243 0.000 2.398 29 A HA 0.608 4.928 4.320 -0.000 0.000 0.301 29 A C -1.086 176.460 177.584 -0.064 0.000 1.041 29 A CA -0.526 51.446 52.037 -0.109 0.000 0.711 29 A CB 2.091 21.053 19.000 -0.064 0.000 1.240 29 A HN -0.076 nan 8.150 nan 0.000 0.420 30 V N 2.659 122.588 119.914 0.024 0.000 2.623 30 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 30 V C -1.036 175.162 176.094 0.174 0.000 1.054 30 V CA -0.429 61.879 62.300 0.014 0.000 0.882 30 V CB 1.130 32.897 31.823 -0.093 0.000 1.002 30 V HN 1.162 nan 8.190 nan 0.000 0.424 31 F N 3.452 123.383 119.950 -0.031 0.000 2.678 31 F HA 0.882 5.409 4.527 -0.000 0.000 0.308 31 F C -3.303 172.480 175.800 -0.028 0.000 1.118 31 F CA -2.994 54.997 58.000 -0.015 0.000 0.959 31 F CB 1.425 40.435 39.000 0.017 0.000 1.305 31 F HN 0.262 nan 8.300 nan 0.000 0.443 32 P HA 0.140 nan 4.420 nan 0.000 0.268 32 P C -0.434 176.723 177.300 -0.238 0.000 1.204 32 P CA -0.035 62.990 63.100 -0.124 0.000 0.768 32 P CB 0.859 32.534 31.700 -0.041 0.000 0.842 33 S N 3.287 118.800 115.700 -0.312 0.000 4.175 33 S HA 0.211 4.681 4.470 -0.000 0.000 0.193 33 S C 0.421 174.778 174.600 -0.406 0.000 1.373 33 S CA 0.056 58.058 58.200 -0.330 0.000 0.908 33 S CB -1.250 61.792 63.200 -0.263 0.000 1.547 33 S HN 0.320 nan 8.310 nan 0.000 0.440 34 I N 1.354 121.717 120.570 -0.345 0.000 2.498 34 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 34 I C -0.722 175.250 176.117 -0.242 0.000 1.032 34 I CA -0.797 60.236 61.300 -0.445 0.000 1.073 34 I CB 2.192 39.919 38.000 -0.454 0.000 1.251 34 I HN 0.015 nan 8.210 nan 0.000 0.426 35 V N 4.871 124.654 119.914 -0.218 0.000 2.378 35 V HA 0.645 4.765 4.120 -0.000 0.000 0.288 35 V C 0.388 176.434 176.094 -0.080 0.000 1.016 35 V CA -0.499 61.727 62.300 -0.122 0.000 0.840 35 V CB 1.437 33.197 31.823 -0.105 0.000 0.994 35 V HN 0.873 nan 8.190 nan 0.000 0.431 36 G N 4.382 113.167 108.800 -0.025 0.000 2.388 36 G HA2 0.756 4.716 3.960 -0.000 0.000 0.330 36 G HA3 0.756 4.716 3.960 -0.000 0.000 0.330 36 G C -0.716 174.218 174.900 0.057 0.000 1.142 36 G CA -0.742 44.369 45.100 0.019 0.000 0.908 36 G HN 0.607 nan 8.290 nan 0.000 0.473 37 R N 2.012 122.539 120.500 0.045 0.000 2.628 37 R HA 0.449 4.789 4.340 -0.000 0.000 0.288 37 R C -2.614 173.719 176.300 0.055 0.000 0.980 37 R CA -1.547 54.579 56.100 0.044 0.000 0.891 37 R CB 3.178 33.483 30.300 0.009 0.000 1.188 37 R HN 0.407 nan 8.270 nan 0.000 0.450 38 P HA 0.354 nan 4.420 nan 0.000 0.278 38 P C -0.738 176.583 177.300 0.034 0.000 1.266 38 P CA -0.358 62.779 63.100 0.061 0.000 0.807 38 P CB 0.894 32.647 31.700 0.089 0.000 1.094 51 D N 0.965 121.239 120.400 -0.210 0.000 2.369 51 D HA 0.091 4.731 4.640 -0.000 0.000 0.211 51 D C -0.410 175.775 176.300 -0.191 0.000 1.077 51 D CA 0.567 54.472 54.000 -0.158 0.000 0.842 51 D CB 0.727 41.476 40.800 -0.086 0.000 0.947 51 D HN 0.494 nan 8.370 nan 0.000 0.509 52 S N -1.055 114.436 115.700 -0.347 0.000 2.537 52 S HA 0.593 5.063 4.470 -0.000 0.000 0.271 52 S C -1.333 172.996 174.600 -0.452 0.000 1.148 52 S CA -0.948 57.089 58.200 -0.271 0.000 0.868 52 S CB 1.235 64.352 63.200 -0.138 0.000 1.115 52 S HN -0.052 nan 8.310 nan 0.000 0.461 53 Y N 0.145 120.417 120.300 -0.046 0.000 2.499 53 Y HA 0.737 5.287 4.550 -0.000 0.000 0.347 53 Y C -0.321 175.495 175.900 -0.141 0.000 0.987 53 Y CA -0.981 57.078 58.100 -0.068 0.000 1.044 53 Y CB 2.232 40.660 38.460 -0.053 0.000 1.245 53 Y HN 0.685 nan 8.280 nan 0.000 0.461 54 V N 1.867 121.710 119.914 -0.117 0.000 2.769 54 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 54 V C 0.459 176.321 176.094 -0.387 0.000 1.061 54 V CA -0.206 61.895 62.300 -0.331 0.000 0.931 54 V CB 1.136 32.648 31.823 -0.519 0.000 1.010 54 V HN 1.105 nan 8.190 nan 0.000 0.433 55 G N 3.243 111.960 108.800 -0.138 0.000 2.528 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.262 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.262 55 G C 0.497 175.405 174.900 0.012 0.000 1.200 55 G CA 0.495 45.628 45.100 0.056 0.000 0.951 55 G HN 0.653 nan 8.290 nan 0.000 0.566 56 D N 1.161 121.597 120.400 0.060 0.000 2.221 56 D HA -0.070 4.569 4.640 -0.000 0.000 0.204 56 D C 2.264 178.561 176.300 -0.005 0.000 0.982 56 D CA 1.638 55.658 54.000 0.034 0.000 0.857 56 D CB -0.104 40.729 40.800 0.055 0.000 0.934 56 D HN 0.722 nan 8.370 nan 0.000 0.475 57 E N 0.751 120.945 120.200 -0.010 0.000 2.152 57 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 57 E C 2.118 178.656 176.600 -0.103 0.000 0.983 57 E CA 0.648 57.027 56.400 -0.036 0.000 0.818 57 E CB 0.045 29.776 29.700 0.051 0.000 0.758 57 E HN 0.181 nan 8.360 nan 0.000 0.467 58 A N 1.554 124.342 122.820 -0.054 0.000 1.897 58 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 58 A C 2.117 179.660 177.584 -0.070 0.000 1.181 58 A CA 0.944 52.950 52.037 -0.051 0.000 0.620 58 A CB -0.290 18.697 19.000 -0.021 0.000 0.821 58 A HN 0.113 nan 8.150 nan 0.000 0.443 59 Q N 0.250 120.019 119.800 -0.052 0.000 2.061 59 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 59 Q C 2.344 178.318 176.000 -0.044 0.000 0.984 59 Q CA 2.049 57.831 55.803 -0.035 0.000 0.846 59 Q CB -0.357 28.373 28.738 -0.014 0.000 0.902 59 Q HN 0.809 nan 8.270 nan 0.000 0.421 60 S N 0.076 115.741 115.700 -0.057 0.000 2.547 60 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 60 S C 1.109 175.654 174.600 -0.092 0.000 0.980 60 S CA 0.731 58.894 58.200 -0.061 0.000 0.941 60 S CB 0.068 63.234 63.200 -0.056 0.000 0.763 60 S HN 0.170 nan 8.310 nan 0.000 0.532 61 K N 0.590 120.914 120.400 -0.127 0.000 2.758 61 K HA 0.315 4.635 4.320 -0.000 0.000 0.208 61 K C 1.451 177.997 176.600 -0.089 0.000 1.091 61 K CA -0.328 55.871 56.287 -0.148 0.000 1.059 61 K CB 0.325 32.647 32.500 -0.298 0.000 0.801 61 K HN 0.308 nan 8.250 nan 0.000 0.470 62 R N 0.629 121.096 120.500 -0.054 0.000 2.091 62 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 62 R C 1.813 178.104 176.300 -0.015 0.000 1.136 62 R CA 2.086 58.171 56.100 -0.025 0.000 0.959 62 R CB -0.365 29.929 30.300 -0.010 0.000 0.856 62 R HN 0.352 nan 8.270 nan 0.000 0.437 63 G N 1.198 109.987 108.800 -0.018 0.000 2.501 63 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 63 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 63 G C 1.344 176.239 174.900 -0.007 0.000 1.114 63 G CA 1.099 46.193 45.100 -0.010 0.000 0.757 63 G HN 0.607 nan 8.290 nan 0.000 0.559 64 I N -2.933 117.629 120.570 -0.012 0.000 4.154 64 I HA 0.494 4.664 4.170 -0.000 0.000 0.334 64 I C -0.103 176.024 176.117 0.016 0.000 1.371 64 I CA -0.379 60.922 61.300 0.000 0.000 1.110 64 I CB 0.302 38.300 38.000 -0.004 0.000 1.085 64 I HN -0.167 nan 8.210 nan 0.000 0.398 65 L N 0.656 121.888 121.223 0.014 0.000 2.323 65 L HA 0.574 4.914 4.340 -0.000 0.000 0.265 65 L C -0.385 176.500 176.870 0.024 0.000 1.012 65 L CA -0.716 54.143 54.840 0.032 0.000 0.820 65 L CB 2.116 44.202 42.059 0.044 0.000 1.334 65 L HN -0.099 nan 8.230 nan 0.000 0.427 66 T N 3.222 117.791 114.554 0.026 0.000 2.738 66 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 66 T C 0.010 174.721 174.700 0.017 0.000 0.962 66 T CA -0.394 61.719 62.100 0.022 0.000 0.972 66 T CB 0.145 69.024 68.868 0.019 0.000 0.928 66 T HN 0.230 nan 8.240 nan 0.000 0.474 67 L N 3.993 125.229 121.223 0.021 0.000 2.349 67 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 67 L C 0.428 177.319 176.870 0.034 0.000 1.115 67 L CA -0.363 54.481 54.840 0.007 0.000 0.820 67 L CB 0.570 42.640 42.059 0.018 0.000 1.135 67 L HN 0.427 nan 8.230 nan 0.000 0.445 68 K N 2.498 122.889 120.400 -0.015 0.000 2.422 68 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 68 K C -1.608 174.970 176.600 -0.037 0.000 0.933 68 K CA -0.661 55.646 56.287 0.033 0.000 0.798 68 K CB 2.239 34.737 32.500 -0.004 0.000 1.238 68 K HN 0.196 nan 8.250 nan 0.000 0.428 69 Y N 2.776 123.022 120.300 -0.090 0.000 2.504 69 Y HA 0.178 4.728 4.550 -0.000 0.000 0.339 69 Y C -1.441 174.371 175.900 -0.148 0.000 0.974 69 Y CA -2.052 55.977 58.100 -0.118 0.000 1.232 69 Y CB 0.831 39.218 38.460 -0.122 0.000 1.108 69 Y HN 0.515 nan 8.280 nan 0.000 0.509 70 P HA -0.013 nan 4.420 nan 0.000 0.233 70 P C -0.009 177.167 177.300 -0.206 0.000 1.167 70 P CA 1.108 64.100 63.100 -0.179 0.000 0.770 70 P CB 0.822 32.370 31.700 -0.254 0.000 0.837 71 I N 0.148 120.633 120.570 -0.141 0.000 2.359 71 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 71 I C 1.421 177.481 176.117 -0.094 0.000 1.018 71 I CA -0.374 60.847 61.300 -0.131 0.000 1.173 71 I CB 1.952 39.880 38.000 -0.120 0.000 1.326 71 I HN -0.217 nan 8.210 nan 0.000 0.462 72 E N 4.145 124.275 120.200 -0.116 0.000 2.042 72 E HA 0.004 4.354 4.350 -0.000 0.000 0.189 72 E C 0.595 176.949 176.600 -0.411 0.000 0.974 72 E CA 1.281 57.549 56.400 -0.220 0.000 0.806 72 E CB 0.237 29.863 29.700 -0.123 0.000 0.769 72 E HN 0.609 nan 8.360 nan 0.000 0.451 73 H N -2.092 116.968 119.070 -0.017 0.000 2.716 73 H HA 0.385 4.941 4.556 -0.000 0.000 0.230 73 H C 0.789 176.146 175.328 0.047 0.000 1.401 73 H CA 0.387 56.431 56.048 -0.005 0.000 1.168 73 H CB 0.778 30.528 29.762 -0.019 0.000 1.935 73 H HN 0.515 nan 8.280 nan 0.000 0.538 74 G N 1.063 109.923 108.800 0.099 0.000 2.268 74 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.240 74 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.240 74 G C 0.212 175.154 174.900 0.070 0.000 1.010 74 G CA -0.006 45.159 45.100 0.108 0.000 0.618 74 G HN 0.364 nan 8.290 nan 0.000 0.516 75 I N 1.594 122.200 120.570 0.060 0.000 2.359 75 I HA 0.465 4.635 4.170 -0.000 0.000 0.294 75 I C 0.800 176.869 176.117 -0.081 0.000 0.987 75 I CA -0.968 60.346 61.300 0.025 0.000 1.225 75 I CB 1.991 40.031 38.000 0.066 0.000 1.366 75 I HN -0.046 nan 8.210 nan 0.000 0.466 76 V N 5.492 125.296 119.914 -0.183 0.000 2.529 76 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 76 V C 1.202 177.028 176.094 -0.447 0.000 1.028 76 V CA 0.750 62.771 62.300 -0.466 0.000 1.074 76 V CB 0.747 31.988 31.823 -0.970 0.000 0.958 76 V HN 0.995 nan 8.190 nan 0.000 0.481 77 T N 0.007 114.330 114.554 -0.386 0.000 3.003 77 T HA 0.170 4.520 4.350 -0.000 0.000 0.261 77 T C 0.502 175.036 174.700 -0.276 0.000 1.003 77 T CA -0.174 61.776 62.100 -0.250 0.000 0.917 77 T CB 0.081 68.881 68.868 -0.113 0.000 1.084 77 T HN 0.497 nan 8.240 nan 0.000 0.522 78 N N -0.394 118.062 118.700 -0.408 0.000 2.519 78 N HA 0.247 4.986 4.740 -0.000 0.000 0.286 78 N C -0.796 174.518 175.510 -0.326 0.000 1.079 78 N CA -0.657 52.237 53.050 -0.260 0.000 0.878 78 N CB 1.157 39.559 38.487 -0.142 0.000 1.375 78 N HN 0.248 nan 8.380 nan 0.000 0.514 79 W N 1.780 123.076 121.300 -0.006 0.000 2.453 79 W HA 0.060 4.720 4.660 -0.000 0.000 0.289 79 W C 1.553 178.071 176.519 -0.002 0.000 1.215 79 W CA 0.067 57.414 57.345 0.003 0.000 1.297 79 W CB 0.336 29.826 29.460 0.051 0.000 1.113 79 W HN 0.479 nan 8.180 nan 0.000 0.551 80 D N 0.581 121.096 120.400 0.191 0.000 2.116 80 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 80 D C 1.507 177.833 176.300 0.044 0.000 0.998 80 D CA 1.781 55.844 54.000 0.105 0.000 0.836 80 D CB -0.543 40.295 40.800 0.063 0.000 0.951 80 D HN 0.104 nan 8.370 nan 0.000 0.449 81 D N -0.410 119.977 120.400 -0.022 0.000 2.123 81 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 81 D C 2.001 178.217 176.300 -0.140 0.000 0.976 81 D CA 0.450 54.403 54.000 -0.079 0.000 0.831 81 D CB -0.268 40.464 40.800 -0.113 0.000 0.974 81 D HN 0.107 nan 8.370 nan 0.000 0.469 82 M N 1.095 120.557 119.600 -0.229 0.000 2.117 82 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 82 M C 1.827 177.912 176.300 -0.357 0.000 1.065 82 M CA 1.424 56.442 55.300 -0.470 0.000 1.114 82 M CB -0.224 31.986 32.600 -0.650 0.000 1.361 82 M HN -0.059 nan 8.290 nan 0.000 0.408 83 E N -0.728 119.495 120.200 0.039 0.000 2.085 83 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 83 E C 2.065 178.860 176.600 0.325 0.000 0.994 83 E CA 1.780 58.377 56.400 0.328 0.000 0.801 83 E CB 0.084 29.951 29.700 0.278 0.000 0.743 83 E HN 0.354 nan 8.360 nan 0.000 0.453 84 K N 0.202 120.688 120.400 0.143 0.000 2.097 84 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 84 K C 2.105 178.813 176.600 0.180 0.000 1.049 84 K CA 1.119 57.492 56.287 0.144 0.000 0.933 84 K CB -0.488 32.029 32.500 0.029 0.000 0.717 84 K HN 0.325 nan 8.250 nan 0.000 0.442 85 I N -1.123 119.469 120.570 0.037 0.000 2.226 85 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 85 I C 2.310 178.497 176.117 0.116 0.000 1.100 85 I CA 1.448 62.768 61.300 0.033 0.000 1.374 85 I CB -0.266 37.627 38.000 -0.179 0.000 1.057 85 I HN 0.390 nan 8.210 nan 0.000 0.413 86 W N 0.273 121.609 121.300 0.060 0.000 2.418 86 W HA -0.139 4.521 4.660 -0.000 0.000 0.292 86 W C 2.612 178.868 176.519 -0.438 0.000 1.213 86 W CA 0.949 58.105 57.345 -0.315 0.000 1.283 86 W CB -1.310 28.036 29.460 -0.190 0.000 1.119 86 W HN 0.324 nan 8.180 nan 0.000 0.542 87 H N -0.694 118.588 119.070 0.355 0.000 2.321 87 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 87 H C 2.084 177.583 175.328 0.285 0.000 1.087 87 H CA 2.404 58.749 56.048 0.495 0.000 1.319 87 H CB -0.354 29.724 29.762 0.527 0.000 1.379 87 H HN 0.163 nan 8.280 nan 0.000 0.501 88 H N 0.057 119.233 119.070 0.176 0.000 2.353 88 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 88 H C 2.079 177.292 175.328 -0.193 0.000 1.090 88 H CA 2.329 58.375 56.048 -0.004 0.000 1.327 88 H CB -0.073 29.652 29.762 -0.061 0.000 1.383 88 H HN 0.236 nan 8.280 nan 0.000 0.508 89 T N 0.354 114.780 114.554 -0.213 0.000 2.622 89 T HA -0.146 4.203 4.350 -0.000 0.000 0.266 89 T C 1.583 176.075 174.700 -0.347 0.000 1.047 89 T CA 1.664 63.566 62.100 -0.331 0.000 1.159 89 T CB -0.453 68.230 68.868 -0.309 0.000 0.863 89 T HN 0.180 nan 8.240 nan 0.000 0.422 90 F N 0.280 120.037 119.950 -0.323 0.000 2.051 90 F HA 0.038 4.564 4.527 -0.000 0.000 0.296 90 F C 2.151 177.641 175.800 -0.517 0.000 1.122 90 F CA 0.606 58.290 58.000 -0.526 0.000 1.201 90 F CB -1.229 37.265 39.000 -0.844 0.000 0.978 90 F HN 0.212 nan 8.300 nan 0.000 0.472 91 Y N -1.352 118.894 120.300 -0.091 0.000 2.510 91 Y HA 0.053 4.602 4.550 -0.000 0.000 0.273 91 Y C 2.216 178.015 175.900 -0.168 0.000 1.119 91 Y CA 0.487 58.501 58.100 -0.142 0.000 1.286 91 Y CB -0.351 37.950 38.460 -0.265 0.000 1.061 91 Y HN 0.094 nan 8.280 nan 0.000 0.542 92 N N -0.446 118.155 118.700 -0.164 0.000 2.684 92 N HA -0.065 4.675 4.740 -0.000 0.000 0.220 92 N C 1.517 176.805 175.510 -0.371 0.000 1.037 92 N CA 0.694 53.565 53.050 -0.297 0.000 0.975 92 N CB 0.395 38.571 38.487 -0.519 0.000 1.426 92 N HN 0.134 nan 8.380 nan 0.000 0.450 93 E N 1.108 120.990 120.200 -0.529 0.000 2.033 93 E HA 0.009 4.359 4.350 -0.000 0.000 0.189 93 E C 2.066 178.536 176.600 -0.216 0.000 0.979 93 E CA 0.695 56.858 56.400 -0.396 0.000 0.802 93 E CB -0.048 29.361 29.700 -0.485 0.000 0.763 93 E HN 0.375 nan 8.360 nan 0.000 0.449 94 L N -0.012 121.092 121.223 -0.197 0.000 2.307 94 L HA 0.114 4.454 4.340 -0.000 0.000 0.211 94 L C 0.289 177.150 176.870 -0.014 0.000 1.099 94 L CA 0.031 54.797 54.840 -0.123 0.000 0.816 94 L CB 0.005 41.932 42.059 -0.219 0.000 0.952 94 L HN -0.003 nan 8.230 nan 0.000 0.455 95 R N 0.524 120.993 120.500 -0.050 0.000 3.261 95 R HA -0.104 4.235 4.340 -0.000 0.000 0.257 95 R C -0.768 175.546 176.300 0.022 0.000 1.014 95 R CA 0.674 56.775 56.100 0.001 0.000 0.681 95 R CB -2.508 27.806 30.300 0.023 0.000 1.155 95 R HN 0.333 nan 8.270 nan 0.000 0.424 96 V N -3.620 116.263 119.914 -0.051 0.000 2.962 96 V HA 0.942 5.062 4.120 -0.000 0.000 0.313 96 V C 0.292 176.277 176.094 -0.182 0.000 1.099 96 V CA -0.800 61.470 62.300 -0.049 0.000 0.971 96 V CB 2.541 34.314 31.823 -0.083 0.000 1.028 96 V HN 0.317 nan 8.190 nan 0.000 0.430 97 A N 3.801 126.586 122.820 -0.058 0.000 2.309 97 A HA 0.705 5.025 4.320 -0.000 0.000 0.290 97 A C -1.142 176.327 177.584 -0.192 0.000 1.206 97 A CA -1.424 50.554 52.037 -0.097 0.000 0.850 97 A CB 0.364 19.393 19.000 0.047 0.000 1.118 97 A HN 0.832 nan 8.150 nan 0.000 0.523 98 P HA -0.139 nan 4.420 nan 0.000 0.226 98 P C 0.770 177.858 177.300 -0.353 0.000 1.153 98 P CA 0.970 63.652 63.100 -0.696 0.000 0.777 98 P CB 0.309 31.216 31.700 -1.321 0.000 0.794 99 E N 0.731 120.821 120.200 -0.183 0.000 2.502 99 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 99 E C 1.107 177.639 176.600 -0.114 0.000 1.062 99 E CA 0.550 56.881 56.400 -0.115 0.000 0.867 99 E CB -0.451 29.228 29.700 -0.036 0.000 0.888 99 E HN 0.346 nan 8.360 nan 0.000 0.510 100 E N 0.025 120.148 120.200 -0.128 0.000 2.415 100 E HA 0.068 4.418 4.350 -0.000 0.000 0.197 100 E C -0.039 176.304 176.600 -0.429 0.000 1.007 100 E CA 0.217 56.473 56.400 -0.240 0.000 0.890 100 E CB 0.290 29.838 29.700 -0.253 0.000 0.891 100 E HN 0.359 nan 8.360 nan 0.000 0.496 101 H N 0.372 119.355 119.070 -0.145 0.000 2.600 101 H HA 0.290 4.846 4.556 -0.000 0.000 0.357 101 H C -2.527 172.692 175.328 -0.181 0.000 1.106 101 H CA -2.390 53.587 56.048 -0.119 0.000 1.193 101 H CB 1.697 31.410 29.762 -0.082 0.000 1.594 101 H HN -0.100 nan 8.280 nan 0.000 0.526 102 P HA -0.012 nan 4.420 nan 0.000 0.267 102 P C -0.474 176.804 177.300 -0.037 0.000 1.200 102 P CA -0.106 62.914 63.100 -0.133 0.000 0.772 102 P CB 0.774 32.436 31.700 -0.063 0.000 0.855 103 V N 4.076 123.931 119.914 -0.098 0.000 2.531 103 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 103 V C -0.068 176.057 176.094 0.053 0.000 1.034 103 V CA -0.656 61.612 62.300 -0.053 0.000 0.865 103 V CB 1.687 33.410 31.823 -0.167 0.000 0.995 103 V HN 0.394 nan 8.190 nan 0.000 0.424 104 L N 6.238 127.532 121.223 0.119 0.000 2.265 104 L HA 0.656 4.996 4.340 -0.000 0.000 0.289 104 L C -0.944 175.968 176.870 0.071 0.000 1.033 104 L CA -0.096 54.856 54.840 0.187 0.000 0.814 104 L CB 0.840 43.039 42.059 0.233 0.000 1.203 104 L HN 0.557 nan 8.230 nan 0.000 0.423 105 L N 3.783 125.034 121.223 0.046 0.000 2.334 105 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 105 L C 0.387 177.293 176.870 0.059 0.000 1.020 105 L CA -0.568 54.294 54.840 0.037 0.000 0.812 105 L CB 2.122 44.167 42.059 -0.024 0.000 1.264 105 L HN 0.634 nan 8.230 nan 0.000 0.439 106 T N -1.500 113.113 114.554 0.098 0.000 2.952 106 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 106 T C -0.685 174.082 174.700 0.110 0.000 1.024 106 T CA -0.747 61.404 62.100 0.085 0.000 1.029 106 T CB 1.909 70.832 68.868 0.093 0.000 1.094 106 T HN 0.741 nan 8.240 nan 0.000 0.515 107 E N 0.476 120.723 120.200 0.078 0.000 2.408 107 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 107 E C -0.752 175.876 176.600 0.046 0.000 0.935 107 E CA -1.622 54.829 56.400 0.086 0.000 0.775 107 E CB 1.639 31.392 29.700 0.088 0.000 1.277 107 E HN 0.857 nan 8.360 nan 0.000 0.455 108 A N 1.995 124.838 122.820 0.039 0.000 2.406 108 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 108 A C -2.203 175.319 177.584 -0.103 0.000 1.082 108 A CA -1.098 50.923 52.037 -0.027 0.000 0.786 108 A CB -0.506 18.506 19.000 0.020 0.000 1.029 108 A HN 0.508 nan 8.150 nan 0.000 0.495 109 P HA 0.256 nan 4.420 nan 0.000 0.269 109 P C 0.170 177.358 177.300 -0.185 0.000 1.209 109 P CA 0.138 63.085 63.100 -0.256 0.000 0.776 109 P CB 0.204 31.641 31.700 -0.438 0.000 0.876 110 L N -2.361 118.816 121.223 -0.076 0.000 4.232 110 L HA -0.271 4.069 4.340 -0.000 0.000 0.415 110 L C 0.485 177.364 176.870 0.016 0.000 1.168 110 L CA -0.005 54.824 54.840 -0.018 0.000 0.966 110 L CB -1.903 40.153 42.059 -0.006 0.000 2.052 110 L HN 0.506 nan 8.230 nan 0.000 0.887 111 N N 1.867 120.581 118.700 0.023 0.000 2.447 111 N HA 0.223 4.963 4.740 -0.000 0.000 0.263 111 N C -2.046 173.513 175.510 0.080 0.000 1.226 111 N CA -0.947 52.143 53.050 0.067 0.000 0.906 111 N CB 0.670 39.208 38.487 0.085 0.000 1.060 111 N HN -0.004 nan 8.380 nan 0.000 0.468 112 P HA 0.048 nan 4.420 nan 0.000 0.268 112 P C 0.631 177.993 177.300 0.103 0.000 1.205 112 P CA -0.315 62.837 63.100 0.086 0.000 0.771 112 P CB 0.558 32.317 31.700 0.098 0.000 0.858 113 K N 2.104 122.537 120.400 0.055 0.000 2.077 113 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 113 K C 2.089 178.783 176.600 0.157 0.000 1.051 113 K CA 2.002 58.317 56.287 0.047 0.000 0.929 113 K CB -1.628 30.754 32.500 -0.196 0.000 0.715 113 K HN 0.679 nan 8.250 nan 0.000 0.451 114 A N 1.599 124.486 122.820 0.111 0.000 1.948 114 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 114 A C 2.069 179.741 177.584 0.147 0.000 1.177 114 A CA 2.227 54.340 52.037 0.127 0.000 0.636 114 A CB -0.754 18.308 19.000 0.104 0.000 0.815 114 A HN 0.538 nan 8.150 nan 0.000 0.449 115 N N -0.457 118.381 118.700 0.230 0.000 2.188 115 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 115 N C 1.803 177.477 175.510 0.274 0.000 1.018 115 N CA 1.199 54.475 53.050 0.377 0.000 0.858 115 N CB -0.341 38.428 38.487 0.470 0.000 0.989 115 N HN 0.499 nan 8.380 nan 0.000 0.426 116 R N 0.825 121.458 120.500 0.222 0.000 2.081 116 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 116 R C 1.802 178.169 176.300 0.112 0.000 1.131 116 R CA 1.002 57.209 56.100 0.179 0.000 0.960 116 R CB -0.223 30.186 30.300 0.181 0.000 0.856 116 R HN 0.444 nan 8.270 nan 0.000 0.436 117 E N 0.304 120.571 120.200 0.112 0.000 2.058 117 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 117 E C 2.151 178.732 176.600 -0.032 0.000 0.997 117 E CA 1.261 57.684 56.400 0.039 0.000 0.801 117 E CB 0.107 29.856 29.700 0.081 0.000 0.746 117 E HN 0.017 nan 8.360 nan 0.000 0.450 118 K N 0.222 120.525 120.400 -0.160 0.000 2.025 118 K HA -0.069 4.250 4.320 -0.000 0.000 0.207 118 K C 2.112 178.540 176.600 -0.288 0.000 1.049 118 K CA 1.144 57.176 56.287 -0.425 0.000 0.933 118 K CB -0.322 31.522 32.500 -1.094 0.000 0.714 118 K HN 0.188 nan 8.250 nan 0.000 0.438 119 M N 0.049 119.592 119.600 -0.094 0.000 2.082 119 M HA -0.202 4.278 4.480 -0.000 0.000 0.258 119 M C 2.331 178.633 176.300 0.002 0.000 1.069 119 M CA 2.434 57.824 55.300 0.149 0.000 1.102 119 M CB -0.725 32.026 32.600 0.251 0.000 1.336 119 M HN 0.316 nan 8.290 nan 0.000 0.404 120 T N -0.405 114.158 114.554 0.016 0.000 2.708 120 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 120 T C 1.740 176.464 174.700 0.039 0.000 1.037 120 T CA 1.338 63.465 62.100 0.045 0.000 1.146 120 T CB -0.303 68.655 68.868 0.151 0.000 0.865 120 T HN 0.455 nan 8.240 nan 0.000 0.435 121 Q N 0.276 120.114 119.800 0.063 0.000 2.061 121 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 121 Q C 2.381 178.373 176.000 -0.014 0.000 0.984 121 Q CA 1.476 57.326 55.803 0.079 0.000 0.846 121 Q CB -0.327 28.454 28.738 0.072 0.000 0.902 121 Q HN 0.536 nan 8.270 nan 0.000 0.421 122 I N 0.351 120.920 120.570 -0.003 0.000 2.127 122 I HA -0.349 3.821 4.170 -0.000 0.000 0.241 122 I C 2.505 178.622 176.117 0.001 0.000 1.075 122 I CA 0.976 62.298 61.300 0.037 0.000 1.334 122 I CB -0.311 37.846 38.000 0.262 0.000 1.040 122 I HN 0.320 nan 8.210 nan 0.000 0.405 123 M N -0.173 119.393 119.600 -0.057 0.000 2.082 123 M HA -0.224 4.255 4.480 -0.000 0.000 0.258 123 M C 2.416 178.512 176.300 -0.338 0.000 1.069 123 M CA 2.161 57.358 55.300 -0.171 0.000 1.102 123 M CB -1.230 31.074 32.600 -0.494 0.000 1.336 123 M HN 0.153 nan 8.290 nan 0.000 0.404 124 F N 0.128 119.885 119.950 -0.322 0.000 2.270 124 F HA -0.046 4.481 4.527 -0.000 0.000 0.295 124 F C 2.451 178.076 175.800 -0.293 0.000 1.087 124 F CA 0.950 58.670 58.000 -0.467 0.000 1.365 124 F CB -0.505 37.800 39.000 -1.158 0.000 1.056 124 F HN 0.262 nan 8.300 nan 0.000 0.506 125 E N -0.881 119.276 120.200 -0.072 0.000 2.190 125 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 125 E C 1.795 178.374 176.600 -0.036 0.000 0.978 125 E CA 1.396 57.803 56.400 0.012 0.000 0.839 125 E CB -0.047 29.698 29.700 0.075 0.000 0.787 125 E HN 0.288 nan 8.360 nan 0.000 0.473 126 T N -0.080 114.397 114.554 -0.128 0.000 3.033 126 T HA 0.055 4.405 4.350 -0.000 0.000 0.248 126 T C 1.030 175.555 174.700 -0.291 0.000 1.040 126 T CA 0.390 62.327 62.100 -0.271 0.000 1.133 126 T CB 0.025 68.615 68.868 -0.462 0.000 0.895 126 T HN 0.017 nan 8.240 nan 0.000 0.465 127 F N 1.484 121.467 119.950 0.055 0.000 2.695 127 F HA 0.420 4.947 4.527 -0.000 0.000 0.303 127 F C 1.119 176.874 175.800 -0.075 0.000 1.091 127 F CA -0.935 57.081 58.000 0.027 0.000 1.300 127 F CB -0.653 38.345 39.000 -0.004 0.000 1.071 127 F HN 0.068 nan 8.300 nan 0.000 0.578 128 N N 1.526 120.264 118.700 0.064 0.000 2.710 128 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 128 N C -0.027 175.462 175.510 -0.036 0.000 1.059 128 N CA 0.894 53.964 53.050 0.033 0.000 0.720 128 N CB -0.989 37.530 38.487 0.054 0.000 0.983 128 N HN 0.385 nan 8.380 nan 0.000 0.544 129 T N -1.579 112.868 114.554 -0.179 0.000 2.934 129 T HA 0.152 4.502 4.350 -0.000 0.000 0.306 129 T C -0.897 173.714 174.700 -0.148 0.000 1.042 129 T CA -1.069 60.856 62.100 -0.292 0.000 1.145 129 T CB 1.503 70.054 68.868 -0.528 0.000 0.982 129 T HN 0.026 nan 8.240 nan 0.000 0.544 130 P HA 0.214 nan 4.420 nan 0.000 0.225 130 P C 0.159 177.356 177.300 -0.173 0.000 1.156 130 P CA 0.555 63.593 63.100 -0.104 0.000 0.787 130 P CB 0.142 31.749 31.700 -0.155 0.000 0.802 131 A N -0.676 121.944 122.820 -0.334 0.000 2.594 131 A HA 0.744 5.064 4.320 -0.000 0.000 0.296 131 A C -0.905 176.403 177.584 -0.461 0.000 1.061 131 A CA -0.573 51.139 52.037 -0.543 0.000 0.689 131 A CB 1.096 19.174 19.000 -1.536 0.000 1.280 131 A HN 0.082 nan 8.150 nan 0.000 0.406 132 M N 0.159 119.606 119.600 -0.256 0.000 2.813 132 M HA 0.929 5.409 4.480 -0.000 0.000 0.270 132 M C -1.351 175.043 176.300 0.158 0.000 1.267 132 M CA -0.619 54.600 55.300 -0.135 0.000 0.822 132 M CB 1.573 33.980 32.600 -0.323 0.000 1.671 132 M HN 1.239 nan 8.290 nan 0.000 0.468 133 Y N -0.318 120.004 120.300 0.037 0.000 2.558 133 Y HA 0.767 5.317 4.550 -0.000 0.000 0.333 133 Y C -2.317 173.643 175.900 0.100 0.000 1.125 133 Y CA -1.138 57.030 58.100 0.114 0.000 1.039 133 Y CB 1.999 40.576 38.460 0.195 0.000 1.331 133 Y HN 0.764 nan 8.280 nan 0.000 0.456 134 V N 4.514 124.117 119.914 -0.519 0.000 2.483 134 V HA 0.904 5.023 4.120 -0.000 0.000 0.297 134 V C -0.518 175.261 176.094 -0.525 0.000 1.027 134 V CA -0.341 61.759 62.300 -0.333 0.000 0.855 134 V CB 1.140 32.874 31.823 -0.150 0.000 0.995 134 V HN 0.942 nan 8.190 nan 0.000 0.424 135 A N 5.145 127.822 122.820 -0.238 0.000 2.355 135 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 135 A C -0.517 177.049 177.584 -0.030 0.000 1.117 135 A CA -0.759 51.200 52.037 -0.128 0.000 0.785 135 A CB 0.926 19.951 19.000 0.040 0.000 1.254 135 A HN 0.796 nan 8.150 nan 0.000 0.453 136 I N 2.183 122.747 120.570 -0.010 0.000 2.587 136 I HA -0.043 4.127 4.170 -0.000 0.000 0.284 136 I C 1.464 177.596 176.117 0.025 0.000 1.134 136 I CA 0.140 61.444 61.300 0.007 0.000 1.410 136 I CB 0.696 38.700 38.000 0.007 0.000 1.392 136 I HN 0.894 nan 8.210 nan 0.000 0.545 137 Q N 4.770 124.590 119.800 0.032 0.000 2.096 137 Q HA -0.291 4.048 4.340 -0.000 0.000 0.208 137 Q C 2.299 178.334 176.000 0.058 0.000 0.993 137 Q CA 2.328 58.165 55.803 0.055 0.000 0.862 137 Q CB -0.200 28.577 28.738 0.065 0.000 0.915 137 Q HN 0.923 nan 8.270 nan 0.000 0.416 138 A N 0.174 123.019 122.820 0.041 0.000 1.877 138 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 138 A C 2.351 179.968 177.584 0.056 0.000 1.186 138 A CA 1.605 53.670 52.037 0.047 0.000 0.620 138 A CB -0.812 18.205 19.000 0.028 0.000 0.822 138 A HN 0.238 nan 8.150 nan 0.000 0.443 139 V N 0.312 120.253 119.914 0.046 0.000 2.392 139 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 139 V C 2.523 178.664 176.094 0.078 0.000 1.059 139 V CA 1.983 64.310 62.300 0.045 0.000 1.051 139 V CB -0.889 30.944 31.823 0.018 0.000 0.658 139 V HN 0.564 nan 8.190 nan 0.000 0.455 140 L N -0.456 120.817 121.223 0.084 0.000 2.093 140 L HA -0.112 4.227 4.340 -0.000 0.000 0.208 140 L C 2.649 179.605 176.870 0.143 0.000 1.085 140 L CA 1.439 56.353 54.840 0.125 0.000 0.755 140 L CB -0.739 41.373 42.059 0.089 0.000 0.904 140 L HN 0.263 nan 8.230 nan 0.000 0.435 141 S N 0.406 116.171 115.700 0.110 0.000 2.359 141 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 141 S C 1.904 176.559 174.600 0.092 0.000 1.035 141 S CA 1.572 59.831 58.200 0.098 0.000 1.018 141 S CB -0.386 62.864 63.200 0.084 0.000 0.876 141 S HN 0.270 nan 8.310 nan 0.000 0.448 142 L N 0.272 121.554 121.223 0.097 0.000 2.083 142 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 142 L C 2.026 178.967 176.870 0.118 0.000 1.083 142 L CA 1.650 56.544 54.840 0.090 0.000 0.752 142 L CB -0.613 41.495 42.059 0.082 0.000 0.899 142 L HN 0.297 nan 8.230 nan 0.000 0.433 143 Y N 0.179 120.479 120.300 0.001 0.000 2.163 143 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 143 Y C 2.453 178.351 175.900 -0.004 0.000 1.136 143 Y CA 1.350 59.444 58.100 -0.010 0.000 1.147 143 Y CB -0.731 37.720 38.460 -0.015 0.000 0.987 143 Y HN 0.248 nan 8.280 nan 0.000 0.509 144 A N -0.743 122.086 122.820 0.015 0.000 2.024 144 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 144 A C 2.341 179.887 177.584 -0.063 0.000 1.164 144 A CA 2.048 54.058 52.037 -0.045 0.000 0.643 144 A CB -1.198 17.828 19.000 0.043 0.000 0.806 144 A HN 0.530 nan 8.150 nan 0.000 0.451 145 S N -1.608 114.072 115.700 -0.033 0.000 2.603 145 S HA 0.361 4.831 4.470 -0.000 0.000 0.220 145 S C 1.281 175.845 174.600 -0.060 0.000 0.967 145 S CA 1.084 59.269 58.200 -0.026 0.000 0.920 145 S CB -0.481 62.725 63.200 0.010 0.000 0.773 145 S HN 1.995 nan 8.310 nan 0.000 0.529 146 G N 0.935 109.656 108.800 -0.133 0.000 2.137 146 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 146 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 146 G C -0.087 174.761 174.900 -0.087 0.000 1.002 146 G CA -0.077 44.927 45.100 -0.160 0.000 0.702 146 G HN 0.654 nan 8.290 nan 0.000 0.515 147 R N -1.109 119.371 120.500 -0.033 0.000 2.807 147 R HA 0.720 5.060 4.340 -0.000 0.000 0.276 147 R C 1.129 177.477 176.300 0.080 0.000 0.979 147 R CA -0.210 55.901 56.100 0.018 0.000 0.928 147 R CB 1.368 31.681 30.300 0.022 0.000 1.191 147 R HN 0.287 nan 8.270 nan 0.000 0.471 148 T N -3.530 111.045 114.554 0.036 0.000 3.003 148 T HA 0.155 4.505 4.350 -0.000 0.000 0.261 148 T C 0.395 175.060 174.700 -0.057 0.000 1.003 148 T CA 0.044 62.143 62.100 -0.001 0.000 0.917 148 T CB 0.530 69.369 68.868 -0.049 0.000 1.084 148 T HN 0.393 nan 8.240 nan 0.000 0.522 149 T N 1.068 115.598 114.554 -0.040 0.000 2.861 149 T HA 0.743 5.092 4.350 -0.000 0.000 0.287 149 T C -0.122 174.602 174.700 0.039 0.000 1.003 149 T CA -0.104 61.984 62.100 -0.020 0.000 0.977 149 T CB 1.633 70.451 68.868 -0.084 0.000 0.996 149 T HN 0.758 nan 8.240 nan 0.000 0.448 150 G N 1.328 110.169 108.800 0.069 0.000 2.356 150 G HA2 0.375 4.335 3.960 -0.000 0.000 0.300 150 G HA3 0.375 4.335 3.960 -0.000 0.000 0.300 150 G C -2.128 172.800 174.900 0.047 0.000 1.331 150 G CA -0.893 44.243 45.100 0.060 0.000 0.905 150 G HN 0.857 nan 8.290 nan 0.000 0.587 151 I N 0.339 120.928 120.570 0.032 0.000 2.465 151 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 151 I C -0.639 175.497 176.117 0.032 0.000 1.014 151 I CA -1.141 60.169 61.300 0.017 0.000 1.093 151 I CB 1.738 39.726 38.000 -0.020 0.000 1.267 151 I HN 0.366 nan 8.210 nan 0.000 0.431 152 V N 8.319 128.254 119.914 0.035 0.000 2.370 152 V HA 0.360 4.479 4.120 -0.000 0.000 0.279 152 V C 0.187 176.309 176.094 0.046 0.000 1.029 152 V CA -0.537 61.790 62.300 0.046 0.000 0.870 152 V CB 1.496 33.349 31.823 0.051 0.000 0.984 152 V HN 0.652 nan 8.190 nan 0.000 0.451 153 M N 5.068 124.697 119.600 0.048 0.000 2.055 153 M HA 0.372 4.851 4.480 -0.000 0.000 0.347 153 M C -0.954 175.375 176.300 0.047 0.000 1.123 153 M CA -0.233 55.093 55.300 0.043 0.000 1.035 153 M CB 0.671 33.293 32.600 0.038 0.000 1.484 153 M HN 0.703 nan 8.290 nan 0.000 0.428 154 D N 2.998 123.434 120.400 0.061 0.000 2.414 154 D HA 0.289 4.929 4.640 -0.000 0.000 0.232 154 D C -1.385 174.947 176.300 0.053 0.000 1.070 154 D CA 0.196 54.236 54.000 0.068 0.000 0.839 154 D CB 1.157 42.015 40.800 0.097 0.000 1.079 154 D HN 0.433 nan 8.370 nan 0.000 0.521 155 S N 2.400 118.118 115.700 0.032 0.000 2.498 155 S HA 0.765 5.234 4.470 -0.000 0.000 0.317 155 S C 0.217 174.827 174.600 0.018 0.000 1.090 155 S CA -0.431 57.777 58.200 0.014 0.000 1.089 155 S CB 0.933 64.137 63.200 0.007 0.000 0.997 155 S HN 0.558 nan 8.310 nan 0.000 0.470 156 G N 2.704 111.514 108.800 0.017 0.000 3.247 156 G HA2 0.261 4.221 3.960 -0.000 0.000 0.163 156 G HA3 0.261 4.221 3.960 -0.000 0.000 0.163 156 G C 0.137 175.040 174.900 0.005 0.000 1.206 156 G CA -0.115 44.994 45.100 0.015 0.000 0.918 156 G HN 0.605 nan 8.290 nan 0.000 0.625 157 D N -1.499 118.902 120.400 0.002 0.000 2.262 157 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 157 D C 2.163 178.449 176.300 -0.024 0.000 0.964 157 D CA 1.464 55.459 54.000 -0.009 0.000 0.875 157 D CB 0.098 40.893 40.800 -0.009 0.000 0.996 157 D HN 0.368 nan 8.370 nan 0.000 0.497 158 G N -0.574 108.212 108.800 -0.022 0.000 2.748 158 G HA2 0.309 4.269 3.960 -0.000 0.000 0.204 158 G HA3 0.309 4.269 3.960 -0.000 0.000 0.204 158 G C -0.044 174.895 174.900 0.066 0.000 1.095 158 G CA 0.243 45.321 45.100 -0.036 0.000 0.775 158 G HN 0.201 nan 8.290 nan 0.000 0.531 159 V N -0.028 119.905 119.914 0.032 0.000 3.147 159 V HA 0.721 4.841 4.120 -0.000 0.000 0.306 159 V C -1.415 174.623 176.094 -0.094 0.000 1.209 159 V CA -0.447 61.834 62.300 -0.032 0.000 1.023 159 V CB 2.414 34.211 31.823 -0.043 0.000 1.059 159 V HN 0.032 nan 8.190 nan 0.000 0.435 160 T N 3.562 117.997 114.554 -0.198 0.000 2.824 160 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 160 T C -1.281 173.249 174.700 -0.283 0.000 0.993 160 T CA -0.159 61.846 62.100 -0.158 0.000 0.967 160 T CB 0.812 69.608 68.868 -0.120 0.000 0.960 160 T HN 0.794 nan 8.240 nan 0.000 0.441 161 H N 0.795 119.859 119.070 -0.010 0.000 2.572 161 H HA 0.566 5.122 4.556 -0.000 0.000 0.359 161 H C 0.080 175.398 175.328 -0.016 0.000 1.134 161 H CA -0.740 55.300 56.048 -0.013 0.000 1.187 161 H CB 1.462 31.224 29.762 0.001 0.000 1.597 161 H HN 0.614 nan 8.280 nan 0.000 0.524 162 T N 0.377 114.996 114.554 0.107 0.000 2.758 162 T HA 0.531 4.881 4.350 -0.000 0.000 0.285 162 T C -0.671 174.049 174.700 0.035 0.000 0.981 162 T CA -0.825 61.303 62.100 0.047 0.000 0.965 162 T CB 0.513 69.383 68.868 0.004 0.000 0.927 162 T HN 0.246 nan 8.240 nan 0.000 0.448 163 V N 5.462 125.391 119.914 0.024 0.000 2.340 163 V HA 0.390 4.510 4.120 -0.000 0.000 0.277 163 V C -2.583 173.510 176.094 -0.003 0.000 1.017 163 V CA -2.074 60.228 62.300 0.004 0.000 0.820 163 V CB 1.180 33.008 31.823 0.009 0.000 1.028 163 V HN 0.753 nan 8.190 nan 0.000 0.436 164 P HA 0.439 nan 4.420 nan 0.000 0.276 164 P C -0.654 176.664 177.300 0.030 0.000 1.243 164 P CA 0.082 63.171 63.100 -0.018 0.000 0.768 164 P CB 0.789 32.446 31.700 -0.072 0.000 0.856 165 I N 3.702 124.313 120.570 0.067 0.000 2.509 165 I HA 0.428 4.597 4.170 -0.000 0.000 0.293 165 I C -0.795 175.428 176.117 0.177 0.000 1.020 165 I CA -0.883 60.480 61.300 0.105 0.000 1.088 165 I CB 1.778 39.816 38.000 0.064 0.000 1.267 165 I HN 0.276 nan 8.210 nan 0.000 0.430 166 Y N 4.524 124.860 120.300 0.059 0.000 2.346 166 Y HA 0.303 4.853 4.550 -0.000 0.000 0.332 166 Y C 0.019 175.962 175.900 0.072 0.000 0.985 166 Y CA -0.867 57.270 58.100 0.062 0.000 1.112 166 Y CB 1.239 39.743 38.460 0.074 0.000 1.170 166 Y HN 0.718 nan 8.280 nan 0.000 0.447 167 E N 4.247 124.180 120.200 -0.445 0.000 2.269 167 E HA -0.271 4.078 4.350 -0.000 0.000 0.223 167 E C 1.007 177.440 176.600 -0.280 0.000 1.244 167 E CA 1.073 57.261 56.400 -0.353 0.000 0.713 167 E CB -1.268 28.206 29.700 -0.377 0.000 1.178 167 E HN 1.237 nan 8.360 nan 0.000 0.370 168 G N -1.035 107.596 108.800 -0.281 0.000 2.176 168 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.253 168 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.253 168 G C -0.399 174.145 174.900 -0.593 0.000 0.979 168 G CA 0.340 45.157 45.100 -0.471 0.000 0.641 168 G HN 0.280 nan 8.290 nan 0.000 0.530 169 Y N 0.939 121.264 120.300 0.041 0.000 2.326 169 Y HA 0.711 5.261 4.550 -0.000 0.000 0.331 169 Y C 0.589 176.535 175.900 0.076 0.000 0.962 169 Y CA -1.006 57.132 58.100 0.062 0.000 1.167 169 Y CB 1.593 40.100 38.460 0.077 0.000 1.148 169 Y HN 0.498 nan 8.280 nan 0.000 0.463 170 A N 4.359 127.307 122.820 0.213 0.000 2.477 170 A HA 0.468 4.788 4.320 -0.000 0.000 0.246 170 A C -0.395 177.266 177.584 0.128 0.000 1.078 170 A CA -0.331 51.782 52.037 0.127 0.000 0.770 170 A CB -0.043 19.003 19.000 0.077 0.000 1.011 170 A HN 0.821 nan 8.150 nan 0.000 0.494 171 L N 4.393 125.663 121.223 0.080 0.000 2.314 171 L HA 0.258 4.598 4.340 -0.000 0.000 0.275 171 L C -1.789 175.068 176.870 -0.021 0.000 1.068 171 L CA -1.536 53.348 54.840 0.073 0.000 0.894 171 L CB 1.222 43.302 42.059 0.035 0.000 1.275 171 L HN 0.514 nan 8.230 nan 0.000 0.432 172 P HA -0.190 nan 4.420 nan 0.000 0.220 172 P C 1.424 178.725 177.300 0.003 0.000 1.148 172 P CA 1.198 64.311 63.100 0.020 0.000 0.803 172 P CB -0.077 31.653 31.700 0.050 0.000 0.782 173 H N -0.650 118.415 119.070 -0.007 0.000 2.457 173 H HA 0.132 4.688 4.556 -0.000 0.000 0.294 173 H C 1.251 176.567 175.328 -0.021 0.000 1.064 173 H CA 1.539 57.578 56.048 -0.015 0.000 1.330 173 H CB -0.656 29.093 29.762 -0.021 0.000 1.395 173 H HN 0.057 nan 8.280 nan 0.000 0.541 174 A N 1.256 123.634 122.820 -0.737 0.000 2.348 174 A HA 0.302 4.622 4.320 -0.000 0.000 0.224 174 A C 0.988 178.429 177.584 -0.238 0.000 1.227 174 A CA -0.505 51.218 52.037 -0.524 0.000 0.885 174 A CB -0.161 18.449 19.000 -0.650 0.000 0.933 174 A HN 0.247 nan 8.150 nan 0.000 0.506 175 I N 1.163 121.639 120.570 -0.157 0.000 2.496 175 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 175 I C -0.435 175.670 176.117 -0.019 0.000 1.080 175 I CA 0.200 61.463 61.300 -0.062 0.000 1.404 175 I CB 0.997 38.975 38.000 -0.036 0.000 1.403 175 I HN 0.130 nan 8.210 nan 0.000 0.539 176 L N 6.745 127.975 121.223 0.011 0.000 2.346 176 L HA 0.585 4.924 4.340 -0.000 0.000 0.274 176 L C -0.195 176.715 176.870 0.066 0.000 1.007 176 L CA -0.754 54.096 54.840 0.016 0.000 0.818 176 L CB 2.045 44.088 42.059 -0.028 0.000 1.284 176 L HN 0.572 nan 8.230 nan 0.000 0.424 177 R N 2.817 123.326 120.500 0.015 0.000 2.494 177 R HA 0.676 5.016 4.340 -0.000 0.000 0.305 177 R C -1.836 174.363 176.300 -0.169 0.000 0.959 177 R CA -0.643 55.395 56.100 -0.104 0.000 0.864 177 R CB 1.581 31.856 30.300 -0.042 0.000 1.159 177 R HN 0.462 nan 8.270 nan 0.000 0.446 178 L N 4.109 125.185 121.223 -0.246 0.000 2.377 178 L HA 0.350 4.690 4.340 -0.000 0.000 0.270 178 L C -1.024 175.724 176.870 -0.203 0.000 0.991 178 L CA -0.258 54.468 54.840 -0.190 0.000 0.851 178 L CB 1.835 43.800 42.059 -0.158 0.000 1.218 178 L HN 0.718 nan 8.230 nan 0.000 0.420 179 D N 4.672 124.957 120.400 -0.192 0.000 2.841 179 D HA 0.133 4.772 4.640 -0.000 0.000 0.244 179 D C -0.348 175.903 176.300 -0.082 0.000 1.228 179 D CA 0.682 54.581 54.000 -0.169 0.000 0.872 179 D CB -0.215 40.407 40.800 -0.295 0.000 1.082 179 D HN 0.280 nan 8.370 nan 0.000 0.457 180 L N 0.074 121.243 121.223 -0.089 0.000 2.372 180 L HA 0.676 5.016 4.340 -0.000 0.000 0.274 180 L C -0.825 176.006 176.870 -0.064 0.000 0.988 180 L CA -0.309 54.486 54.840 -0.076 0.000 0.833 180 L CB 1.075 43.069 42.059 -0.107 0.000 1.236 180 L HN 0.074 nan 8.230 nan 0.000 0.410 181 A N 3.152 125.953 122.820 -0.033 0.000 3.613 181 A HA 0.646 4.965 4.320 -0.000 0.000 0.276 181 A C 0.877 178.467 177.584 0.009 0.000 1.115 181 A CA 0.204 52.232 52.037 -0.015 0.000 0.652 181 A CB -0.012 18.981 19.000 -0.011 0.000 1.498 181 A HN 0.707 nan 8.150 nan 0.000 0.710 182 G N -0.842 107.971 108.800 0.020 0.000 2.440 182 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 182 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 182 G C 1.612 176.525 174.900 0.022 0.000 1.154 182 G CA 2.928 48.050 45.100 0.037 0.000 0.767 182 G HN 1.362 nan 8.290 nan 0.000 0.552 183 R N 0.944 121.440 120.500 -0.007 0.000 2.091 183 R HA -0.110 4.229 4.340 -0.000 0.000 0.238 183 R C 2.168 178.465 176.300 -0.006 0.000 1.136 183 R CA 2.216 58.302 56.100 -0.024 0.000 0.959 183 R CB -1.416 28.844 30.300 -0.067 0.000 0.856 183 R HN 0.466 nan 8.270 nan 0.000 0.437 184 D N 0.561 120.961 120.400 -0.000 0.000 2.178 184 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 184 D C 2.010 178.339 176.300 0.049 0.000 0.974 184 D CA 1.232 55.237 54.000 0.009 0.000 0.841 184 D CB 0.031 40.820 40.800 -0.018 0.000 0.953 184 D HN 0.447 nan 8.370 nan 0.000 0.478 185 L N 0.583 121.842 121.223 0.059 0.000 2.179 185 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 185 L C 2.458 179.394 176.870 0.109 0.000 1.096 185 L CA 0.855 55.762 54.840 0.111 0.000 0.779 185 L CB -0.433 41.697 42.059 0.119 0.000 0.922 185 L HN -0.024 nan 8.230 nan 0.000 0.443 186 T N -1.075 113.514 114.554 0.058 0.000 2.812 186 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 186 T C 1.425 176.128 174.700 0.005 0.000 1.042 186 T CA 1.205 63.311 62.100 0.010 0.000 1.140 186 T CB -0.177 68.685 68.868 -0.010 0.000 0.870 186 T HN 0.243 nan 8.240 nan 0.000 0.445 187 D N 0.152 120.572 120.400 0.033 0.000 2.149 187 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 187 D C 1.677 178.031 176.300 0.091 0.000 0.990 187 D CA 0.996 55.023 54.000 0.045 0.000 0.839 187 D CB -0.306 40.522 40.800 0.046 0.000 0.948 187 D HN 0.378 nan 8.370 nan 0.000 0.460 188 Y N 0.869 121.154 120.300 -0.024 0.000 2.184 188 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 188 Y C 2.093 177.971 175.900 -0.036 0.000 1.129 188 Y CA 0.705 58.794 58.100 -0.019 0.000 1.144 188 Y CB -0.587 37.872 38.460 -0.003 0.000 0.995 188 Y HN -0.082 nan 8.280 nan 0.000 0.513 189 L N 0.206 121.357 121.223 -0.119 0.000 2.083 189 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 189 L C 2.495 179.222 176.870 -0.237 0.000 1.083 189 L CA 1.982 56.680 54.840 -0.237 0.000 0.752 189 L CB -0.812 41.152 42.059 -0.159 0.000 0.899 189 L HN 0.410 nan 8.230 nan 0.000 0.433 190 M N -0.865 118.635 119.600 -0.167 0.000 2.108 190 M HA -0.287 4.193 4.480 -0.000 0.000 0.261 190 M C 2.372 178.642 176.300 -0.050 0.000 1.066 190 M CA 2.096 57.326 55.300 -0.117 0.000 1.107 190 M CB -0.176 32.399 32.600 -0.043 0.000 1.356 190 M HN 0.300 nan 8.290 nan 0.000 0.406 191 K N 0.768 121.122 120.400 -0.075 0.000 2.026 191 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 191 K C 1.765 178.293 176.600 -0.121 0.000 1.048 191 K CA 1.998 58.247 56.287 -0.064 0.000 0.929 191 K CB -0.460 32.026 32.500 -0.024 0.000 0.713 191 K HN 0.645 nan 8.250 nan 0.000 0.439 192 I N -1.472 118.937 120.570 -0.268 0.000 2.617 192 I HA -0.118 4.052 4.170 -0.000 0.000 0.256 192 I C 1.841 177.880 176.117 -0.130 0.000 1.167 192 I CA 0.771 61.913 61.300 -0.263 0.000 1.469 192 I CB -0.277 37.449 38.000 -0.457 0.000 1.098 192 I HN 0.045 nan 8.210 nan 0.000 0.436 193 L N 1.199 122.373 121.223 -0.081 0.000 2.141 193 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 193 L C 2.655 179.643 176.870 0.196 0.000 1.094 193 L CA 1.516 56.414 54.840 0.097 0.000 0.763 193 L CB -0.815 41.283 42.059 0.066 0.000 0.908 193 L HN 0.291 nan 8.230 nan 0.000 0.437 194 T N -1.145 113.487 114.554 0.131 0.000 2.777 194 T HA -0.220 4.130 4.350 -0.000 0.000 0.266 194 T C 1.705 176.410 174.700 0.008 0.000 1.040 194 T CA 1.167 63.327 62.100 0.100 0.000 1.141 194 T CB -0.116 68.800 68.868 0.079 0.000 0.868 194 T HN 0.333 nan 8.240 nan 0.000 0.444 195 E N 0.921 121.107 120.200 -0.024 0.000 2.108 195 E HA -0.249 4.100 4.350 -0.000 0.000 0.203 195 E C 2.309 178.865 176.600 -0.074 0.000 1.022 195 E CA 1.264 57.631 56.400 -0.054 0.000 0.823 195 E CB -0.069 29.585 29.700 -0.076 0.000 0.744 195 E HN 0.297 nan 8.360 nan 0.000 0.456 196 R N -1.050 119.400 120.500 -0.083 0.000 2.299 196 R HA -0.031 4.308 4.340 -0.000 0.000 0.197 196 R C 0.503 176.625 176.300 -0.296 0.000 0.971 196 R CA 0.865 56.875 56.100 -0.150 0.000 1.030 196 R CB 0.295 30.533 30.300 -0.104 0.000 0.932 196 R HN 0.320 nan 8.270 nan 0.000 0.477 197 G N -0.231 108.410 108.800 -0.264 0.000 2.181 197 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.152 197 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.152 197 G C -0.896 173.752 174.900 -0.421 0.000 1.026 197 G CA -0.420 44.491 45.100 -0.314 0.000 0.699 197 G HN 0.188 nan 8.290 nan 0.000 0.497 198 Y N 0.136 120.453 120.300 0.028 0.000 2.487 198 Y HA 0.801 5.351 4.550 -0.000 0.000 0.337 198 Y C 0.516 176.355 175.900 -0.101 0.000 1.076 198 Y CA -1.243 56.840 58.100 -0.028 0.000 1.115 198 Y CB 2.270 40.864 38.460 0.222 0.000 1.235 198 Y HN 0.210 nan 8.280 nan 0.000 0.468 199 S N 2.015 117.582 115.700 -0.221 0.000 2.552 199 S HA 0.677 5.147 4.470 -0.000 0.000 0.314 199 S C -1.625 172.650 174.600 -0.542 0.000 1.099 199 S CA -0.459 57.617 58.200 -0.207 0.000 1.070 199 S CB -0.180 62.940 63.200 -0.133 0.000 0.998 199 S HN 0.442 nan 8.310 nan 0.000 0.474 200 F N 3.404 123.371 119.950 0.028 0.000 2.550 200 F HA 0.309 4.836 4.527 -0.000 0.000 0.348 200 F C 1.346 177.149 175.800 0.004 0.000 1.219 200 F CA -0.698 57.306 58.000 0.008 0.000 1.203 200 F CB 1.369 40.364 39.000 -0.009 0.000 1.436 200 F HN 0.671 nan 8.300 nan 0.000 0.541 201 T N -0.935 113.672 114.554 0.089 0.000 2.925 201 T HA 0.028 4.378 4.350 -0.000 0.000 0.245 201 T C 1.086 175.821 174.700 0.059 0.000 1.025 201 T CA 0.804 62.942 62.100 0.063 0.000 1.149 201 T CB -0.104 68.779 68.868 0.025 0.000 0.866 201 T HN 0.317 nan 8.240 nan 0.000 0.437 202 T N 2.517 117.099 114.554 0.047 0.000 2.856 202 T HA 0.132 4.482 4.350 -0.000 0.000 0.329 202 T C 1.694 176.428 174.700 0.056 0.000 1.094 202 T CA 0.642 62.767 62.100 0.042 0.000 1.112 202 T CB 0.811 69.699 68.868 0.033 0.000 1.009 202 T HN 0.606 nan 8.240 nan 0.000 0.550 203 T N -0.629 113.951 114.554 0.043 0.000 2.867 203 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 203 T C 2.248 176.978 174.700 0.050 0.000 1.057 203 T CA 0.820 62.947 62.100 0.044 0.000 1.136 203 T CB -0.565 68.325 68.868 0.037 0.000 0.874 203 T HN 0.641 nan 8.240 nan 0.000 0.466 204 A N 2.101 124.950 122.820 0.047 0.000 1.859 204 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 204 A C 2.268 179.899 177.584 0.078 0.000 1.198 204 A CA 2.017 54.085 52.037 0.052 0.000 0.629 204 A CB -1.062 17.963 19.000 0.042 0.000 0.830 204 A HN 0.693 nan 8.150 nan 0.000 0.446 205 E N -1.081 119.180 120.200 0.102 0.000 2.267 205 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 205 E C 2.193 178.911 176.600 0.198 0.000 0.998 205 E CA 1.008 57.523 56.400 0.193 0.000 0.830 205 E CB -0.158 29.665 29.700 0.205 0.000 0.751 205 E HN 0.609 nan 8.360 nan 0.000 0.491 206 R N 1.208 121.773 120.500 0.109 0.000 2.115 206 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 206 R C 1.680 177.985 176.300 0.009 0.000 1.111 206 R CA 1.354 57.481 56.100 0.045 0.000 0.976 206 R CB 0.078 30.399 30.300 0.035 0.000 0.870 206 R HN 0.154 nan 8.270 nan 0.000 0.445 207 E N 0.318 120.538 120.200 0.033 0.000 2.118 207 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 207 E C 1.918 178.522 176.600 0.006 0.000 0.992 207 E CA 1.672 58.087 56.400 0.025 0.000 0.804 207 E CB -0.120 29.607 29.700 0.044 0.000 0.741 207 E HN 0.417 nan 8.360 nan 0.000 0.458 208 I N 0.260 120.844 120.570 0.023 0.000 2.142 208 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 208 I C 2.283 178.242 176.117 -0.263 0.000 1.078 208 I CA 0.849 62.135 61.300 -0.023 0.000 1.343 208 I CB -0.314 37.770 38.000 0.140 0.000 1.046 208 I HN 0.002 nan 8.210 nan 0.000 0.405 209 V N 0.864 120.570 119.914 -0.346 0.000 2.255 209 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 209 V C 2.630 178.560 176.094 -0.272 0.000 1.051 209 V CA 2.220 64.240 62.300 -0.466 0.000 1.018 209 V CB -0.893 30.660 31.823 -0.449 0.000 0.641 209 V HN 0.424 nan 8.190 nan 0.000 0.445 210 R N 0.143 120.550 120.500 -0.156 0.000 2.094 210 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 210 R C 2.185 178.432 176.300 -0.088 0.000 1.137 210 R CA 2.548 58.596 56.100 -0.088 0.000 0.943 210 R CB -0.610 29.664 30.300 -0.043 0.000 0.850 210 R HN 0.582 nan 8.270 nan 0.000 0.433 211 D N -0.064 120.284 120.400 -0.087 0.000 2.123 211 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 211 D C 1.898 178.142 176.300 -0.093 0.000 0.992 211 D CA 1.454 55.434 54.000 -0.034 0.000 0.833 211 D CB -0.060 40.782 40.800 0.070 0.000 0.954 211 D HN 0.352 nan 8.370 nan 0.000 0.455 212 I N 0.143 120.518 120.570 -0.325 0.000 2.179 212 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 212 I C 2.500 178.541 176.117 -0.127 0.000 1.088 212 I CA 1.016 62.090 61.300 -0.378 0.000 1.357 212 I CB -0.265 37.371 38.000 -0.606 0.000 1.051 212 I HN 0.037 nan 8.210 nan 0.000 0.409 213 K N 1.222 121.562 120.400 -0.100 0.000 2.044 213 K HA -0.251 4.068 4.320 -0.000 0.000 0.210 213 K C 1.838 178.482 176.600 0.073 0.000 1.049 213 K CA 1.989 58.294 56.287 0.031 0.000 0.927 213 K CB -0.074 32.447 32.500 0.036 0.000 0.713 213 K HN 0.373 nan 8.250 nan 0.000 0.443 214 E N -0.396 119.802 120.200 -0.003 0.000 2.358 214 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 214 E C 1.553 178.159 176.600 0.009 0.000 1.010 214 E CA 0.692 57.067 56.400 -0.041 0.000 0.856 214 E CB 0.303 29.970 29.700 -0.055 0.000 0.795 214 E HN 0.306 nan 8.360 nan 0.000 0.504 215 K N -0.351 120.083 120.400 0.058 0.000 2.365 215 K HA 0.185 4.505 4.320 -0.000 0.000 0.195 215 K C 1.558 178.235 176.600 0.128 0.000 1.079 215 K CA 0.268 56.614 56.287 0.097 0.000 0.979 215 K CB 0.744 33.333 32.500 0.149 0.000 0.929 215 K HN 0.036 nan 8.250 nan 0.000 0.523 216 L N -0.071 121.237 121.223 0.141 0.000 2.803 216 L HA 0.212 4.552 4.340 -0.000 0.000 0.246 216 L C 0.544 177.570 176.870 0.261 0.000 1.100 216 L CA -0.321 54.626 54.840 0.178 0.000 0.919 216 L CB 0.804 42.950 42.059 0.144 0.000 1.285 216 L HN 0.019 nan 8.230 nan 0.000 0.522 217 C N 1.008 120.459 119.300 0.252 0.000 2.657 217 C HA 0.317 4.777 4.460 -0.000 0.000 0.404 217 C C -0.086 175.183 174.990 0.466 0.000 1.291 217 C CA -0.200 58.994 59.018 0.294 0.000 2.218 217 C CB -0.602 27.303 27.740 0.275 0.000 2.687 217 C HN 0.392 nan 8.230 nan 0.000 0.634 218 Y N -1.310 119.142 120.300 0.254 0.000 2.592 218 Y HA 0.622 5.171 4.550 -0.000 0.000 0.334 218 Y C -1.204 174.811 175.900 0.191 0.000 1.136 218 Y CA -1.352 56.896 58.100 0.246 0.000 1.042 218 Y CB 0.264 38.840 38.460 0.193 0.000 1.325 218 Y HN 0.282 nan 8.280 nan 0.000 0.457 219 V N 3.331 123.374 119.914 0.215 0.000 2.432 219 V HA 0.659 4.779 4.120 -0.000 0.000 0.271 219 V C 0.598 176.762 176.094 0.116 0.000 1.046 219 V CA -0.119 62.232 62.300 0.086 0.000 0.945 219 V CB 0.550 32.451 31.823 0.131 0.000 0.992 219 V HN 1.022 nan 8.190 nan 0.000 0.471 220 A N 4.578 127.392 122.820 -0.009 0.000 2.425 220 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 220 A C 0.882 178.418 177.584 -0.080 0.000 1.084 220 A CA -0.256 51.751 52.037 -0.049 0.000 0.781 220 A CB 0.334 19.166 19.000 -0.280 0.000 1.019 220 A HN 0.843 nan 8.150 nan 0.000 0.490 221 L N 1.073 122.256 121.223 -0.067 0.000 2.023 221 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 221 L C 0.507 177.304 176.870 -0.122 0.000 1.073 221 L CA 2.011 56.792 54.840 -0.098 0.000 0.745 221 L CB -0.175 41.847 42.059 -0.062 0.000 0.900 221 L HN 0.739 nan 8.230 nan 0.000 0.435 222 D N -1.491 118.849 120.400 -0.100 0.000 2.440 222 D HA 0.051 4.691 4.640 -0.000 0.000 0.239 222 D C 0.653 176.911 176.300 -0.069 0.000 1.084 222 D CA -0.418 53.535 54.000 -0.077 0.000 0.843 222 D CB 0.986 41.742 40.800 -0.073 0.000 1.097 222 D HN 0.109 nan 8.370 nan 0.000 0.531 223 F N 3.857 123.720 119.950 -0.145 0.000 2.084 223 F HA -0.088 4.439 4.527 -0.000 0.000 0.296 223 F C 1.877 177.658 175.800 -0.032 0.000 1.111 223 F CA 1.450 59.394 58.000 -0.094 0.000 1.224 223 F CB 0.254 39.243 39.000 -0.018 0.000 0.991 223 F HN 0.363 nan 8.300 nan 0.000 0.471 224 E N 0.244 120.418 120.200 -0.043 0.000 2.051 224 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 224 E C 2.290 178.788 176.600 -0.169 0.000 0.991 224 E CA 1.276 57.606 56.400 -0.117 0.000 0.799 224 E CB -0.499 29.230 29.700 0.049 0.000 0.748 224 E HN 0.371 nan 8.360 nan 0.000 0.449 225 Q N 0.239 119.961 119.800 -0.129 0.000 2.096 225 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 225 Q C 2.046 177.934 176.000 -0.186 0.000 0.993 225 Q CA 2.041 57.767 55.803 -0.128 0.000 0.862 225 Q CB -0.205 28.469 28.738 -0.107 0.000 0.915 225 Q HN 0.237 nan 8.270 nan 0.000 0.416 226 E N -0.812 119.198 120.200 -0.317 0.000 2.152 226 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 226 E C 1.953 178.371 176.600 -0.303 0.000 0.983 226 E CA 0.708 56.828 56.400 -0.465 0.000 0.818 226 E CB 0.005 29.115 29.700 -0.984 0.000 0.758 226 E HN 0.220 nan 8.360 nan 0.000 0.467 227 M N -0.010 119.431 119.600 -0.265 0.000 2.080 227 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 227 M C 2.311 178.595 176.300 -0.028 0.000 1.068 227 M CA 1.819 57.077 55.300 -0.071 0.000 1.109 227 M CB -1.248 31.202 32.600 -0.250 0.000 1.342 227 M HN 0.256 nan 8.290 nan 0.000 0.405 228 A N -0.865 121.912 122.820 -0.071 0.000 1.969 228 A HA -0.120 4.199 4.320 -0.000 0.000 0.218 228 A C 2.299 179.870 177.584 -0.022 0.000 1.169 228 A CA 2.082 54.095 52.037 -0.040 0.000 0.635 228 A CB -0.979 17.992 19.000 -0.048 0.000 0.810 228 A HN 0.497 nan 8.150 nan 0.000 0.445 229 T N 0.027 114.562 114.554 -0.033 0.000 2.777 229 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 229 T C 2.252 176.974 174.700 0.036 0.000 1.040 229 T CA 1.445 63.538 62.100 -0.011 0.000 1.141 229 T CB -0.370 68.476 68.868 -0.036 0.000 0.868 229 T HN 0.582 nan 8.240 nan 0.000 0.444 230 A N 1.385 124.257 122.820 0.086 0.000 1.902 230 A HA 0.142 4.461 4.320 -0.000 0.000 0.217 230 A C 2.583 180.206 177.584 0.065 0.000 1.181 230 A CA 1.819 53.933 52.037 0.129 0.000 0.623 230 A CB -1.005 18.136 19.000 0.234 0.000 0.818 230 A HN 0.501 nan 8.150 nan 0.000 0.443 231 A N -0.389 122.454 122.820 0.039 0.000 2.015 231 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 231 A C 2.387 179.978 177.584 0.013 0.000 1.163 231 A CA 2.172 54.219 52.037 0.017 0.000 0.646 231 A CB -0.533 18.469 19.000 0.003 0.000 0.806 231 A HN 0.961 nan 8.150 nan 0.000 0.448 232 S N -1.427 114.281 115.700 0.013 0.000 2.502 232 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 232 S C 0.754 175.361 174.600 0.011 0.000 1.009 232 S CA 0.824 59.029 58.200 0.008 0.000 0.908 232 S CB -0.269 62.931 63.200 0.000 0.000 0.801 232 S HN 1.037 nan 8.310 nan 0.000 0.505 233 S N 0.494 116.205 115.700 0.019 0.000 2.705 233 S HA 0.578 5.047 4.470 -0.000 0.000 0.280 233 S C 0.193 174.813 174.600 0.033 0.000 1.174 233 S CA 0.072 58.285 58.200 0.021 0.000 0.823 233 S CB 1.041 64.251 63.200 0.017 0.000 1.162 233 S HN 0.509 nan 8.310 nan 0.000 0.487 234 S N -0.046 115.674 115.700 0.033 0.000 2.572 234 S HA 0.124 4.593 4.470 -0.000 0.000 0.228 234 S C 1.439 176.069 174.600 0.050 0.000 0.963 234 S CA 0.341 58.568 58.200 0.044 0.000 0.939 234 S CB -0.607 62.615 63.200 0.037 0.000 0.804 234 S HN 1.149 nan 8.310 nan 0.000 0.480 235 S N 0.892 116.618 115.700 0.044 0.000 2.547 235 S HA 0.095 4.565 4.470 -0.000 0.000 0.235 235 S C 1.227 175.860 174.600 0.055 0.000 0.980 235 S CA 0.314 58.537 58.200 0.038 0.000 0.941 235 S CB -0.366 62.847 63.200 0.022 0.000 0.763 235 S HN 0.399 nan 8.310 nan 0.000 0.532 236 L N 0.948 122.226 121.223 0.092 0.000 2.638 236 L HA 0.427 4.766 4.340 -0.000 0.000 0.232 236 L C 0.622 177.588 176.870 0.160 0.000 1.099 236 L CA 0.156 55.086 54.840 0.149 0.000 0.883 236 L CB -0.257 41.947 42.059 0.241 0.000 1.136 236 L HN 0.280 nan 8.230 nan 0.000 0.492 237 E N 1.046 121.315 120.200 0.115 0.000 2.392 237 E HA 0.118 4.468 4.350 -0.000 0.000 0.264 237 E C -0.194 176.466 176.600 0.099 0.000 1.024 237 E CA 0.436 56.899 56.400 0.105 0.000 0.903 237 E CB 0.769 30.518 29.700 0.081 0.000 0.963 237 E HN 0.082 nan 8.360 nan 0.000 0.432 238 K N 0.987 121.452 120.400 0.108 0.000 2.469 238 K HA 0.295 4.615 4.320 -0.000 0.000 0.254 238 K C -1.027 175.637 176.600 0.106 0.000 0.939 238 K CA -0.666 55.681 56.287 0.100 0.000 0.812 238 K CB 2.061 34.628 32.500 0.111 0.000 1.301 238 K HN 0.534 nan 8.250 nan 0.000 0.433 239 S N 0.981 116.738 115.700 0.095 0.000 2.489 239 S HA 0.372 4.842 4.470 -0.000 0.000 0.291 239 S C -0.990 173.686 174.600 0.127 0.000 1.151 239 S CA -0.771 57.490 58.200 0.102 0.000 1.082 239 S CB 0.853 64.094 63.200 0.069 0.000 1.019 239 S HN 0.598 nan 8.310 nan 0.000 0.492 240 Y N 1.345 121.643 120.300 -0.004 0.000 2.335 240 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 240 Y C -0.059 175.832 175.900 -0.014 0.000 0.977 240 Y CA -0.641 57.451 58.100 -0.012 0.000 1.114 240 Y CB 1.150 39.591 38.460 -0.032 0.000 1.182 240 Y HN 0.863 nan 8.280 nan 0.000 0.463 241 E N 5.600 125.525 120.200 -0.458 0.000 2.197 241 E HA 0.299 4.649 4.350 -0.000 0.000 0.281 241 E C -1.320 175.034 176.600 -0.410 0.000 0.995 241 E CA -0.667 55.550 56.400 -0.304 0.000 0.808 241 E CB 0.946 30.522 29.700 -0.207 0.000 1.093 241 E HN 0.707 nan 8.360 nan 0.000 0.394 242 L N 5.741 126.895 121.223 -0.116 0.000 2.456 242 L HA 0.214 4.554 4.340 -0.000 0.000 0.257 242 L C -1.548 175.299 176.870 -0.040 0.000 1.162 242 L CA -1.288 53.546 54.840 -0.010 0.000 0.808 242 L CB 0.281 42.389 42.059 0.080 0.000 1.136 242 L HN 0.543 nan 8.230 nan 0.000 0.466 243 P HA -0.185 nan 4.420 nan 0.000 0.215 243 P C 0.692 177.986 177.300 -0.010 0.000 1.157 243 P CA 1.341 64.435 63.100 -0.011 0.000 0.874 243 P CB -0.016 31.690 31.700 0.011 0.000 0.790 244 D N -1.761 118.640 120.400 0.002 0.000 2.350 244 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 244 D C 1.461 177.758 176.300 -0.005 0.000 0.968 244 D CA 1.307 55.307 54.000 0.000 0.000 0.894 244 D CB -0.919 39.884 40.800 0.005 0.000 0.909 244 D HN 0.333 nan 8.370 nan 0.000 0.520 245 G N -0.204 108.589 108.800 -0.012 0.000 2.201 245 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.212 245 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.212 245 G C 0.039 174.934 174.900 -0.007 0.000 0.994 245 G CA 0.090 45.181 45.100 -0.016 0.000 0.644 245 G HN 0.622 nan 8.290 nan 0.000 0.508 246 Q N 1.127 120.930 119.800 0.004 0.000 2.289 246 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 246 Q C -0.063 175.951 176.000 0.024 0.000 1.029 246 Q CA -0.125 55.689 55.803 0.019 0.000 0.896 246 Q CB 0.836 29.588 28.738 0.024 0.000 1.182 246 Q HN 0.253 nan 8.270 nan 0.000 0.385 247 V N 6.691 126.624 119.914 0.032 0.000 2.472 247 V HA 0.450 4.569 4.120 -0.000 0.000 0.290 247 V C 0.063 176.195 176.094 0.063 0.000 1.037 247 V CA -0.633 61.691 62.300 0.041 0.000 0.908 247 V CB 1.129 32.974 31.823 0.036 0.000 0.985 247 V HN 0.774 nan 8.190 nan 0.000 0.454 248 I N 0.903 121.506 120.570 0.055 0.000 2.533 248 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 248 I C -0.191 175.957 176.117 0.050 0.000 1.056 248 I CA -0.253 61.029 61.300 -0.030 0.000 1.057 248 I CB 2.289 39.992 38.000 -0.495 0.000 1.240 248 I HN 0.443 nan 8.210 nan 0.000 0.423 249 T N 7.217 121.870 114.554 0.165 0.000 2.882 249 T HA 0.591 4.940 4.350 -0.000 0.000 0.287 249 T C -0.350 174.456 174.700 0.176 0.000 0.992 249 T CA -0.282 61.914 62.100 0.161 0.000 1.076 249 T CB 1.372 70.333 68.868 0.156 0.000 0.961 249 T HN 0.610 nan 8.240 nan 0.000 0.490 250 I N 1.460 122.101 120.570 0.118 0.000 2.569 250 I HA 0.621 4.791 4.170 -0.000 0.000 0.290 250 I C 0.322 176.483 176.117 0.073 0.000 1.088 250 I CA -0.391 60.960 61.300 0.085 0.000 1.047 250 I CB 1.594 39.614 38.000 0.034 0.000 1.237 250 I HN 0.770 nan 8.210 nan 0.000 0.421 251 G N 4.481 113.303 108.800 0.035 0.000 2.694 251 G HA2 0.005 3.965 3.960 -0.000 0.000 0.212 251 G HA3 0.005 3.965 3.960 -0.000 0.000 0.212 251 G C 0.697 175.570 174.900 -0.044 0.000 2.030 251 G CA 0.458 45.582 45.100 0.040 0.000 0.731 251 G HN 0.640 nan 8.290 nan 0.000 0.795 252 N N 1.141 119.738 118.700 -0.172 0.000 2.459 252 N HA -0.002 4.738 4.740 -0.000 0.000 0.181 252 N C 1.444 176.483 175.510 -0.784 0.000 1.046 252 N CA 1.416 54.101 53.050 -0.609 0.000 0.904 252 N CB -0.228 38.018 38.487 -0.401 0.000 0.964 252 N HN 0.430 nan 8.380 nan 0.000 0.444 253 E N 0.516 120.490 120.200 -0.377 0.000 2.265 253 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 253 E C 1.827 178.254 176.600 -0.288 0.000 0.996 253 E CA 0.685 56.904 56.400 -0.302 0.000 0.832 253 E CB -0.073 29.514 29.700 -0.188 0.000 0.756 253 E HN 0.435 nan 8.360 nan 0.000 0.491 254 R N -0.158 120.189 120.500 -0.255 0.000 2.096 254 R HA -0.172 4.167 4.340 -0.000 0.000 0.240 254 R C 2.050 178.205 176.300 -0.243 0.000 1.139 254 R CA 1.962 57.997 56.100 -0.108 0.000 0.952 254 R CB -0.452 29.945 30.300 0.162 0.000 0.854 254 R HN 0.395 nan 8.270 nan 0.000 0.436 255 F N -1.314 118.431 119.950 -0.342 0.000 2.678 255 F HA 0.339 4.866 4.527 -0.000 0.000 0.291 255 F C 1.941 177.732 175.800 -0.014 0.000 1.123 255 F CA -0.434 57.325 58.000 -0.402 0.000 1.395 255 F CB -0.260 38.358 39.000 -0.637 0.000 1.121 255 F HN -0.315 nan 8.300 nan 0.000 0.592 256 R N 0.410 120.793 120.500 -0.195 0.000 2.096 256 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 256 R C 2.441 178.909 176.300 0.279 0.000 1.127 256 R CA 1.590 57.817 56.100 0.211 0.000 0.968 256 R CB -1.017 29.309 30.300 0.044 0.000 0.861 256 R HN 0.605 nan 8.270 nan 0.000 0.440 257 C N 1.576 120.937 119.300 0.101 0.000 2.418 257 C HA -0.001 4.458 4.460 -0.000 0.000 0.280 257 C C -0.471 174.570 174.990 0.086 0.000 1.223 257 C CA 0.817 59.945 59.018 0.184 0.000 1.736 257 C CB -1.082 26.672 27.740 0.023 0.000 2.056 257 C HN 0.310 nan 8.230 nan 0.000 0.459 258 P HA -0.066 nan 4.420 nan 0.000 0.226 258 P C 1.135 178.369 177.300 -0.111 0.000 1.153 258 P CA 1.621 64.510 63.100 -0.352 0.000 0.777 258 P CB -0.323 30.835 31.700 -0.903 0.000 0.794 259 E N 1.401 121.599 120.200 -0.005 0.000 2.209 259 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 259 E C 2.022 178.482 176.600 -0.233 0.000 0.993 259 E CA 1.356 57.719 56.400 -0.061 0.000 0.819 259 E CB -1.099 28.487 29.700 -0.189 0.000 0.745 259 E HN 0.143 nan 8.360 nan 0.000 0.477 260 A N 0.203 122.902 122.820 -0.202 0.000 2.076 260 A HA -0.150 4.169 4.320 -0.000 0.000 0.220 260 A C 2.127 179.546 177.584 -0.276 0.000 1.160 260 A CA 1.251 53.095 52.037 -0.321 0.000 0.653 260 A CB -0.631 18.188 19.000 -0.300 0.000 0.801 260 A HN 0.370 nan 8.150 nan 0.000 0.455 261 L N -2.346 118.740 121.223 -0.229 0.000 2.131 261 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 261 L C 2.191 178.793 176.870 -0.447 0.000 1.092 261 L CA 1.213 55.851 54.840 -0.336 0.000 0.759 261 L CB -0.388 41.422 42.059 -0.415 0.000 0.903 261 L HN 0.446 nan 8.230 nan 0.000 0.435 262 F N -1.024 118.809 119.950 -0.195 0.000 2.446 262 F HA 0.064 4.591 4.527 -0.000 0.000 0.292 262 F C 1.111 176.803 175.800 -0.181 0.000 1.096 262 F CA 0.219 58.146 58.000 -0.121 0.000 1.438 262 F CB 0.217 39.061 39.000 -0.260 0.000 1.107 262 F HN -0.028 nan 8.300 nan 0.000 0.546 263 Q N 0.816 120.441 119.800 -0.290 0.000 2.798 263 Q HA 0.208 4.548 4.340 -0.000 0.000 0.250 263 Q C -2.149 173.554 176.000 -0.496 0.000 1.006 263 Q CA -1.627 53.886 55.803 -0.483 0.000 0.759 263 Q CB 1.207 29.367 28.738 -0.962 0.000 1.201 263 Q HN 0.032 nan 8.270 nan 0.000 0.486 264 P HA -0.163 nan 4.420 nan 0.000 0.230 264 P C 1.288 178.506 177.300 -0.137 0.000 1.158 264 P CA 0.994 63.969 63.100 -0.208 0.000 0.769 264 P CB 0.241 31.848 31.700 -0.155 0.000 0.807 265 S N -1.464 114.180 115.700 -0.092 0.000 2.419 265 S HA -0.192 4.277 4.470 -0.000 0.000 0.235 265 S C 1.690 176.370 174.600 0.133 0.000 1.019 265 S CA 0.927 59.140 58.200 0.021 0.000 0.982 265 S CB -1.607 61.627 63.200 0.057 0.000 0.789 265 S HN -0.051 nan 8.310 nan 0.000 0.490 266 F N 1.874 121.712 119.950 -0.188 0.000 2.250 266 F HA 0.146 4.673 4.527 -0.000 0.000 0.301 266 F C 1.821 177.397 175.800 -0.373 0.000 1.077 266 F CA 0.040 57.883 58.000 -0.261 0.000 1.348 266 F CB -0.712 38.050 39.000 -0.397 0.000 1.040 266 F HN 0.257 nan 8.300 nan 0.000 0.509 267 L N -1.273 119.849 121.223 -0.168 0.000 2.628 267 L HA 0.306 4.645 4.340 -0.000 0.000 0.229 267 L C 1.665 178.497 176.870 -0.062 0.000 1.137 267 L CA 0.555 55.284 54.840 -0.185 0.000 0.909 267 L CB -0.645 41.291 42.059 -0.205 0.000 1.137 267 L HN 0.294 nan 8.230 nan 0.000 0.470 268 G N 0.465 109.248 108.800 -0.027 0.000 2.148 268 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 268 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 268 G C 0.199 175.085 174.900 -0.023 0.000 0.981 268 G CA 0.072 45.166 45.100 -0.010 0.000 0.670 268 G HN 0.284 nan 8.290 nan 0.000 0.528 269 M N 0.598 120.173 119.600 -0.043 0.000 2.314 269 M HA 0.351 4.830 4.480 -0.000 0.000 0.342 269 M C 1.701 177.972 176.300 -0.047 0.000 1.171 269 M CA -0.522 54.747 55.300 -0.051 0.000 1.098 269 M CB 1.078 33.634 32.600 -0.074 0.000 1.559 269 M HN 0.250 nan 8.290 nan 0.000 0.459 270 E N 0.706 120.879 120.200 -0.045 0.000 2.208 270 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 270 E C 0.249 176.818 176.600 -0.052 0.000 0.988 270 E CA 0.595 56.971 56.400 -0.040 0.000 0.828 270 E CB -0.473 29.206 29.700 -0.035 0.000 0.763 270 E HN 0.578 nan 8.360 nan 0.000 0.478 274 I N -1.421 119.025 120.570 -0.205 0.000 2.394 274 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 274 I C 2.285 178.365 176.117 -0.062 0.000 1.136 274 I CA 1.882 63.062 61.300 -0.199 0.000 1.425 274 I CB -0.541 37.256 38.000 -0.338 0.000 1.079 274 I HN 0.642 nan 8.210 nan 0.000 0.425 275 H N 1.456 120.486 119.070 -0.067 0.000 2.363 275 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 275 H C 1.620 177.014 175.328 0.111 0.000 1.074 275 H CA 1.535 57.638 56.048 0.091 0.000 1.354 275 H CB -0.862 29.033 29.762 0.222 0.000 1.397 275 H HN 0.478 nan 8.280 nan 0.000 0.516 276 E N 0.538 120.382 120.200 -0.594 0.000 2.077 276 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 276 E C 2.183 178.764 176.600 -0.031 0.000 0.989 276 E CA 1.915 58.155 56.400 -0.266 0.000 0.800 276 E CB 0.074 29.563 29.700 -0.352 0.000 0.746 276 E HN 0.516 nan 8.360 nan 0.000 0.452 277 T N 0.293 114.793 114.554 -0.090 0.000 2.746 277 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 277 T C 2.010 176.704 174.700 -0.010 0.000 1.039 277 T CA 1.659 63.729 62.100 -0.051 0.000 1.142 277 T CB -0.464 68.357 68.868 -0.078 0.000 0.866 277 T HN 0.172 nan 8.240 nan 0.000 0.444 278 T N 1.896 116.464 114.554 0.024 0.000 2.684 278 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 278 T C 1.549 176.293 174.700 0.074 0.000 1.036 278 T CA 1.193 63.322 62.100 0.048 0.000 1.148 278 T CB -0.531 68.392 68.868 0.093 0.000 0.863 278 T HN 0.373 nan 8.240 nan 0.000 0.436 279 F N 3.018 122.966 119.950 -0.003 0.000 2.102 279 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 279 F C 2.064 177.856 175.800 -0.013 0.000 1.105 279 F CA 1.135 59.154 58.000 0.031 0.000 1.239 279 F CB -0.546 38.497 39.000 0.071 0.000 0.991 279 F HN 0.046 nan 8.300 nan 0.000 0.474 280 N N 0.080 118.723 118.700 -0.095 0.000 2.149 280 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 280 N C 2.138 177.523 175.510 -0.209 0.000 1.019 280 N CA 1.526 54.458 53.050 -0.195 0.000 0.857 280 N CB -0.798 37.652 38.487 -0.061 0.000 0.997 280 N HN 0.273 nan 8.380 nan 0.000 0.426 281 S N 0.876 116.485 115.700 -0.152 0.000 2.368 281 S HA 0.040 4.509 4.470 -0.000 0.000 0.225 281 S C 2.063 176.536 174.600 -0.211 0.000 1.030 281 S CA 0.569 58.675 58.200 -0.157 0.000 0.999 281 S CB -0.094 63.042 63.200 -0.107 0.000 0.844 281 S HN 0.247 nan 8.310 nan 0.000 0.459 282 I N 1.043 121.455 120.570 -0.263 0.000 2.252 282 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 282 I C 2.323 178.242 176.117 -0.330 0.000 1.102 282 I CA 0.916 62.008 61.300 -0.346 0.000 1.385 282 I CB -0.267 37.394 38.000 -0.564 0.000 1.064 282 I HN 0.287 nan 8.210 nan 0.000 0.414 283 M N 0.372 119.727 119.600 -0.408 0.000 2.213 283 M HA -0.173 4.306 4.480 -0.000 0.000 0.263 283 M C 2.056 178.241 176.300 -0.192 0.000 1.062 283 M CA 1.601 56.693 55.300 -0.347 0.000 1.105 283 M CB -0.869 31.428 32.600 -0.505 0.000 1.385 283 M HN 0.186 nan 8.290 nan 0.000 0.417 284 K N -0.657 119.638 120.400 -0.175 0.000 2.439 284 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 284 K C 0.492 177.081 176.600 -0.018 0.000 1.041 284 K CA 0.114 56.346 56.287 -0.091 0.000 0.970 284 K CB -0.000 32.427 32.500 -0.121 0.000 0.773 284 K HN 0.313 nan 8.250 nan 0.000 0.479 285 C N 1.552 120.810 119.300 -0.070 0.000 2.398 285 C HA 0.127 4.587 4.460 -0.000 0.000 0.364 285 C C 0.491 175.467 174.990 -0.023 0.000 1.219 285 C CA -1.484 57.529 59.018 -0.009 0.000 2.312 285 C CB 0.758 28.448 27.740 -0.083 0.000 2.428 285 C HN 0.454 nan 8.230 nan 0.000 0.564 286 D N 0.573 120.964 120.400 -0.015 0.000 2.548 286 D HA -0.029 4.611 4.640 -0.000 0.000 0.231 286 D C 1.219 177.487 176.300 -0.053 0.000 1.142 286 D CA 0.361 54.333 54.000 -0.046 0.000 0.866 286 D CB 0.844 41.598 40.800 -0.077 0.000 1.190 286 D HN 0.457 nan 8.370 nan 0.000 0.469 287 V N 0.773 120.669 119.914 -0.030 0.000 2.626 287 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 287 V C 1.071 177.164 176.094 -0.003 0.000 1.067 287 V CA 1.642 63.939 62.300 -0.005 0.000 1.081 287 V CB -0.421 31.410 31.823 0.012 0.000 0.686 287 V HN 0.478 nan 8.190 nan 0.000 0.468 288 D N 0.860 121.243 120.400 -0.028 0.000 2.352 288 D HA 0.111 4.750 4.640 -0.000 0.000 0.232 288 D C 1.481 177.755 176.300 -0.043 0.000 1.055 288 D CA 1.474 55.460 54.000 -0.023 0.000 0.891 288 D CB 0.116 40.899 40.800 -0.029 0.000 0.897 288 D HN 0.855 nan 8.370 nan 0.000 0.529 289 I N -4.231 116.294 120.570 -0.074 0.000 4.439 289 I HA 0.255 4.425 4.170 -0.000 0.000 0.331 289 I C 1.659 177.776 176.117 0.001 0.000 1.345 289 I CA -0.419 60.838 61.300 -0.071 0.000 1.193 289 I CB 0.507 38.323 38.000 -0.308 0.000 1.221 289 I HN -0.310 nan 8.210 nan 0.000 0.429 290 R N 2.010 122.511 120.500 0.001 0.000 2.081 290 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 290 R C 2.123 178.510 176.300 0.144 0.000 1.131 290 R CA 1.747 57.846 56.100 -0.003 0.000 0.960 290 R CB -0.309 30.024 30.300 0.055 0.000 0.856 290 R HN 0.361 nan 8.270 nan 0.000 0.436 291 K N 0.736 121.253 120.400 0.195 0.000 2.089 291 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 291 K C 1.191 177.906 176.600 0.191 0.000 1.048 291 K CA 2.191 58.607 56.287 0.215 0.000 0.926 291 K CB 0.009 32.591 32.500 0.137 0.000 0.714 291 K HN 0.126 nan 8.250 nan 0.000 0.448 292 D N 0.243 120.729 120.400 0.145 0.000 2.149 292 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 292 D C 1.907 178.272 176.300 0.109 0.000 0.972 292 D CA 0.845 54.926 54.000 0.135 0.000 0.835 292 D CB -0.095 40.811 40.800 0.177 0.000 0.966 292 D HN 0.241 nan 8.370 nan 0.000 0.476 293 L N -0.481 120.774 121.223 0.054 0.000 2.109 293 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 293 L C 2.241 179.107 176.870 -0.007 0.000 1.086 293 L CA 0.820 55.645 54.840 -0.025 0.000 0.760 293 L CB -0.398 41.568 42.059 -0.154 0.000 0.910 293 L HN 0.004 nan 8.230 nan 0.000 0.437 294 Y N 0.221 120.565 120.300 0.073 0.000 2.242 294 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 294 Y C 2.575 178.518 175.900 0.071 0.000 1.137 294 Y CA 0.960 59.108 58.100 0.080 0.000 1.181 294 Y CB -0.563 37.947 38.460 0.083 0.000 0.989 294 Y HN 0.101 nan 8.280 nan 0.000 0.527 295 A N -0.776 122.181 122.820 0.227 0.000 2.169 295 A HA 0.016 4.336 4.320 -0.000 0.000 0.212 295 A C 0.716 178.365 177.584 0.108 0.000 1.153 295 A CA 0.628 52.752 52.037 0.146 0.000 0.756 295 A CB -0.221 18.851 19.000 0.121 0.000 0.813 295 A HN 0.332 nan 8.150 nan 0.000 0.471 296 N N 0.693 119.454 118.700 0.102 0.000 2.703 296 N HA 0.121 4.860 4.740 -0.000 0.000 0.283 296 N C -1.284 174.268 175.510 0.070 0.000 1.851 296 N CA 0.035 53.131 53.050 0.076 0.000 0.826 296 N CB 1.106 39.632 38.487 0.065 0.000 1.239 296 N HN 0.020 nan 8.380 nan 0.000 0.495 297 T N 0.741 115.344 114.554 0.082 0.000 2.733 297 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 297 T C 0.380 175.123 174.700 0.072 0.000 0.956 297 T CA -0.225 61.922 62.100 0.078 0.000 0.987 297 T CB 1.623 70.553 68.868 0.104 0.000 0.920 297 T HN -0.121 nan 8.240 nan 0.000 0.470 298 V N 5.642 125.593 119.914 0.061 0.000 2.417 298 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 298 V C -0.049 176.079 176.094 0.058 0.000 1.024 298 V CA -0.930 61.405 62.300 0.058 0.000 0.861 298 V CB 1.515 33.370 31.823 0.053 0.000 0.985 298 V HN 0.740 nan 8.190 nan 0.000 0.436 299 L N 4.736 125.994 121.223 0.058 0.000 2.307 299 L HA 0.772 5.111 4.340 -0.000 0.000 0.282 299 L C 0.279 177.177 176.870 0.047 0.000 1.051 299 L CA 0.039 54.913 54.840 0.056 0.000 0.804 299 L CB 1.707 43.804 42.059 0.064 0.000 1.197 299 L HN 0.838 nan 8.230 nan 0.000 0.431 300 S N 1.212 116.938 115.700 0.044 0.000 2.579 300 S HA 0.943 5.413 4.470 -0.000 0.000 0.272 300 S C -0.410 174.207 174.600 0.028 0.000 1.141 300 S CA -0.151 58.072 58.200 0.039 0.000 0.843 300 S CB 2.186 65.420 63.200 0.055 0.000 1.122 300 S HN 1.268 nan 8.310 nan 0.000 0.468 301 G N 0.163 108.969 108.800 0.009 0.000 2.712 301 G HA2 0.333 4.293 3.960 -0.000 0.000 0.686 301 G HA3 0.333 4.293 3.960 -0.000 0.000 0.686 301 G C 0.730 175.599 174.900 -0.053 0.000 1.181 301 G CA -0.110 44.985 45.100 -0.007 0.000 0.762 301 G HN 1.822 nan 8.290 nan 0.000 0.641 302 G N -0.423 108.326 108.800 -0.085 0.000 2.507 302 G HA2 -0.065 3.894 3.960 -0.000 0.000 0.221 302 G HA3 -0.065 3.894 3.960 -0.000 0.000 0.221 302 G C 1.733 176.550 174.900 -0.139 0.000 1.119 302 G CA 2.309 47.329 45.100 -0.134 0.000 0.751 302 G HN 1.396 nan 8.290 nan 0.000 0.574 303 T N 0.523 115.042 114.554 -0.058 0.000 3.113 303 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 303 T C 2.354 177.105 174.700 0.085 0.000 1.143 303 T CA 1.518 63.627 62.100 0.015 0.000 1.090 303 T CB -0.189 68.727 68.868 0.080 0.000 0.922 303 T HN 0.560 nan 8.240 nan 0.000 0.521 304 T N -0.877 113.691 114.554 0.022 0.000 3.163 304 T HA 0.213 4.563 4.350 -0.000 0.000 0.252 304 T C 1.462 176.178 174.700 0.028 0.000 1.056 304 T CA -0.209 61.938 62.100 0.078 0.000 0.947 304 T CB -0.262 68.640 68.868 0.057 0.000 1.016 304 T HN 0.033 nan 8.240 nan 0.000 0.554 305 M N 0.933 120.450 119.600 -0.139 0.000 2.618 305 M HA 0.288 4.768 4.480 -0.000 0.000 0.240 305 M C -0.528 175.683 176.300 -0.148 0.000 1.123 305 M CA -0.495 54.702 55.300 -0.172 0.000 1.060 305 M CB -1.159 31.293 32.600 -0.247 0.000 1.535 305 M HN 0.329 nan 8.290 nan 0.000 0.507 306 Y N 1.527 121.867 120.300 0.067 0.000 2.526 306 Y HA 0.142 4.692 4.550 -0.000 0.000 0.330 306 Y C -1.671 174.301 175.900 0.120 0.000 1.156 306 Y CA -2.065 56.099 58.100 0.106 0.000 1.419 306 Y CB -0.669 37.869 38.460 0.129 0.000 1.250 306 Y HN 0.109 nan 8.280 nan 0.000 0.540 307 P HA 0.084 nan 4.420 nan 0.000 0.267 307 P C 0.836 178.290 177.300 0.256 0.000 1.200 307 P CA 1.273 64.499 63.100 0.210 0.000 0.772 307 P CB 0.685 32.490 31.700 0.175 0.000 0.855 308 G N 2.009 110.915 108.800 0.177 0.000 2.225 308 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.254 308 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.254 308 G C 0.954 175.944 174.900 0.150 0.000 0.988 308 G CA 0.282 45.478 45.100 0.160 0.000 0.625 308 G HN 0.558 nan 8.290 nan 0.000 0.527 309 I N 1.073 121.764 120.570 0.201 0.000 2.226 309 I HA 0.069 4.239 4.170 -0.000 0.000 0.245 309 I C 2.966 179.195 176.117 0.187 0.000 1.100 309 I CA 2.269 63.710 61.300 0.235 0.000 1.374 309 I CB -0.246 37.924 38.000 0.285 0.000 1.057 309 I HN 0.377 nan 8.210 nan 0.000 0.413 310 A N 0.277 123.180 122.820 0.138 0.000 1.877 310 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 310 A C 1.917 179.552 177.584 0.086 0.000 1.186 310 A CA 2.166 54.269 52.037 0.110 0.000 0.620 310 A CB -0.801 18.250 19.000 0.085 0.000 0.822 310 A HN 0.453 nan 8.150 nan 0.000 0.443 311 D N -0.797 119.642 120.400 0.064 0.000 2.123 311 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 311 D C 2.090 178.394 176.300 0.007 0.000 0.992 311 D CA 1.611 55.630 54.000 0.032 0.000 0.833 311 D CB -0.266 40.546 40.800 0.019 0.000 0.954 311 D HN 0.421 nan 8.370 nan 0.000 0.455 312 R N 0.051 120.546 120.500 -0.007 0.000 2.066 312 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 312 R C 2.169 178.445 176.300 -0.040 0.000 1.131 312 R CA 1.051 57.078 56.100 -0.122 0.000 0.955 312 R CB -0.374 29.740 30.300 -0.310 0.000 0.851 312 R HN 0.022 nan 8.270 nan 0.000 0.432 313 M N 0.528 120.213 119.600 0.141 0.000 2.082 313 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 313 M C 2.256 178.631 176.300 0.125 0.000 1.069 313 M CA 2.035 57.460 55.300 0.208 0.000 1.102 313 M CB -1.150 31.580 32.600 0.217 0.000 1.336 313 M HN 0.279 nan 8.290 nan 0.000 0.404 314 Q N 0.807 120.659 119.800 0.086 0.000 2.062 314 Q HA -0.231 4.109 4.340 -0.000 0.000 0.209 314 Q C 1.998 178.017 176.000 0.031 0.000 0.996 314 Q CA 2.647 58.487 55.803 0.062 0.000 0.859 314 Q CB -0.354 28.411 28.738 0.044 0.000 0.920 314 Q HN 0.518 nan 8.270 nan 0.000 0.415 315 K N -0.750 119.648 120.400 -0.003 0.000 2.057 315 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 315 K C 1.840 178.418 176.600 -0.036 0.000 1.050 315 K CA 1.478 57.745 56.287 -0.034 0.000 0.935 315 K CB -0.063 32.397 32.500 -0.067 0.000 0.715 315 K HN 0.182 nan 8.250 nan 0.000 0.439 316 E N 1.065 121.243 120.200 -0.036 0.000 2.047 316 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 316 E C 2.139 178.781 176.600 0.070 0.000 0.987 316 E CA 0.868 57.260 56.400 -0.015 0.000 0.799 316 E CB -0.197 29.456 29.700 -0.079 0.000 0.752 316 E HN 0.346 nan 8.360 nan 0.000 0.449 317 I N 1.376 122.018 120.570 0.120 0.000 2.163 317 I HA -0.208 3.962 4.170 -0.000 0.000 0.243 317 I C 2.256 178.390 176.117 0.028 0.000 1.085 317 I CA 1.288 62.667 61.300 0.133 0.000 1.347 317 I CB -1.822 36.315 38.000 0.229 0.000 1.044 317 I HN 0.062 nan 8.210 nan 0.000 0.408 318 T N 1.481 116.040 114.554 0.008 0.000 2.737 318 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 318 T C 1.945 176.601 174.700 -0.072 0.000 1.040 318 T CA 1.687 63.763 62.100 -0.041 0.000 1.142 318 T CB -0.278 68.573 68.868 -0.028 0.000 0.861 318 T HN 0.500 nan 8.240 nan 0.000 0.456 319 A N 0.341 123.119 122.820 -0.070 0.000 2.014 319 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 319 A C 2.173 179.665 177.584 -0.153 0.000 1.163 319 A CA 0.833 52.817 52.037 -0.088 0.000 0.652 319 A CB -0.417 18.542 19.000 -0.068 0.000 0.808 319 A HN 0.487 nan 8.150 nan 0.000 0.449 320 L N -0.970 120.105 121.223 -0.248 0.000 2.253 320 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 320 L C 1.629 178.197 176.870 -0.502 0.000 1.078 320 L CA 0.271 54.770 54.840 -0.569 0.000 0.805 320 L CB -0.421 41.021 42.059 -1.029 0.000 0.963 320 L HN 0.326 nan 8.230 nan 0.000 0.459 321 A N 0.416 123.100 122.820 -0.227 0.000 2.425 321 A HA 0.357 4.677 4.320 -0.000 0.000 0.242 321 A C -2.131 175.404 177.584 -0.081 0.000 1.077 321 A CA -1.021 50.975 52.037 -0.070 0.000 0.781 321 A CB -0.637 18.146 19.000 -0.362 0.000 1.020 321 A HN -0.023 nan 8.150 nan 0.000 0.494 322 P HA -0.005 nan 4.420 nan 0.000 0.263 322 P C 0.954 178.205 177.300 -0.081 0.000 1.175 322 P CA 0.750 63.828 63.100 -0.036 0.000 0.761 322 P CB 0.551 32.246 31.700 -0.008 0.000 0.794 323 S N 0.710 116.379 115.700 -0.050 0.000 2.440 323 S HA -0.155 4.315 4.470 -0.000 0.000 0.238 323 S C 1.330 175.902 174.600 -0.048 0.000 1.010 323 S CA 1.675 59.845 58.200 -0.049 0.000 0.972 323 S CB -1.285 61.897 63.200 -0.031 0.000 0.774 323 S HN 0.503 nan 8.310 nan 0.000 0.501 324 T N 0.921 115.450 114.554 -0.042 0.000 3.118 324 T HA 0.253 4.603 4.350 -0.000 0.000 0.260 324 T C 0.368 175.043 174.700 -0.042 0.000 1.139 324 T CA 0.333 62.415 62.100 -0.030 0.000 1.085 324 T CB -0.331 68.529 68.868 -0.013 0.000 0.934 324 T HN 0.310 nan 8.240 nan 0.000 0.518 325 M N 2.429 121.977 119.600 -0.087 0.000 2.146 325 M HA 0.374 4.854 4.480 -0.000 0.000 0.357 325 M C -0.222 176.027 176.300 -0.085 0.000 1.261 325 M CA -1.201 54.026 55.300 -0.122 0.000 1.106 325 M CB 0.880 33.287 32.600 -0.321 0.000 1.612 325 M HN -0.278 nan 8.290 nan 0.000 0.470 326 K N 5.675 126.063 120.400 -0.020 0.000 2.363 326 K HA 0.272 4.592 4.320 -0.000 0.000 0.289 326 K C -1.289 175.337 176.600 0.043 0.000 1.063 326 K CA 0.220 56.516 56.287 0.015 0.000 0.967 326 K CB -0.210 32.313 32.500 0.039 0.000 0.987 326 K HN 0.608 nan 8.250 nan 0.000 0.473 327 I N 4.379 124.968 120.570 0.033 0.000 2.359 327 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 327 I C -0.111 176.057 176.117 0.086 0.000 0.987 327 I CA -0.579 60.770 61.300 0.082 0.000 1.225 327 I CB 1.328 39.363 38.000 0.058 0.000 1.366 327 I HN 0.613 nan 8.210 nan 0.000 0.466 328 K N 6.666 127.133 120.400 0.113 0.000 2.565 328 K HA 0.481 4.801 4.320 -0.000 0.000 0.249 328 K C -1.539 175.119 176.600 0.096 0.000 0.958 328 K CA -0.579 55.761 56.287 0.089 0.000 0.806 328 K CB 1.922 34.467 32.500 0.075 0.000 1.194 328 K HN 0.382 nan 8.250 nan 0.000 0.434 329 I N 5.696 126.317 120.570 0.086 0.000 2.321 329 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 329 I C -0.113 176.046 176.117 0.070 0.000 0.998 329 I CA -0.884 60.468 61.300 0.087 0.000 1.227 329 I CB 0.837 38.893 38.000 0.094 0.000 1.368 329 I HN 0.494 nan 8.210 nan 0.000 0.466 330 I N 5.544 126.153 120.570 0.065 0.000 2.321 330 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 330 I C 0.497 176.646 176.117 0.054 0.000 0.998 330 I CA -0.031 61.301 61.300 0.053 0.000 1.227 330 I CB 1.638 39.666 38.000 0.046 0.000 1.368 330 I HN 0.681 nan 8.210 nan 0.000 0.466 331 A N 7.703 130.553 122.820 0.050 0.000 2.842 331 A HA 0.710 5.029 4.320 -0.000 0.000 0.339 331 A C -2.465 175.142 177.584 0.037 0.000 1.177 331 A CA -1.375 50.691 52.037 0.048 0.000 0.797 331 A CB -0.452 18.583 19.000 0.058 0.000 1.094 331 A HN 0.428 nan 8.150 nan 0.000 0.474 332 P HA 0.124 nan 4.420 nan 0.000 0.266 332 P C -1.890 175.423 177.300 0.021 0.000 1.193 332 P CA -0.777 62.340 63.100 0.027 0.000 0.770 332 P CB 0.511 32.229 31.700 0.030 0.000 0.836 333 P HA -0.128 nan 4.420 nan 0.000 0.221 333 P C 0.848 178.153 177.300 0.007 0.000 1.150 333 P CA 1.278 64.386 63.100 0.013 0.000 0.800 333 P CB -0.071 31.640 31.700 0.018 0.000 0.787 334 E N 1.249 121.464 120.200 0.024 0.000 2.335 334 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 334 E C 1.355 177.971 176.600 0.025 0.000 1.077 334 E CA -0.106 56.318 56.400 0.040 0.000 1.010 334 E CB -0.654 29.098 29.700 0.086 0.000 1.141 334 E HN 0.335 nan 8.360 nan 0.000 0.452 335 R N 0.858 121.352 120.500 -0.009 0.000 2.235 335 R HA 0.009 4.348 4.340 -0.000 0.000 0.213 335 R C 1.927 178.190 176.300 -0.061 0.000 1.059 335 R CA 0.770 56.865 56.100 -0.007 0.000 0.997 335 R CB -0.298 30.004 30.300 0.004 0.000 0.884 335 R HN 0.018 nan 8.270 nan 0.000 0.462 336 K N 0.252 120.539 120.400 -0.189 0.000 2.097 336 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 336 K C 0.254 176.641 176.600 -0.354 0.000 1.049 336 K CA 1.326 57.385 56.287 -0.379 0.000 0.933 336 K CB 0.075 32.170 32.500 -0.675 0.000 0.717 336 K HN 0.292 nan 8.250 nan 0.000 0.442 337 Y N -0.262 120.073 120.300 0.057 0.000 2.660 337 Y HA 0.144 4.694 4.550 -0.000 0.000 0.254 337 Y C 1.796 177.795 175.900 0.165 0.000 1.176 337 Y CA -0.215 57.948 58.100 0.105 0.000 1.195 337 Y CB 0.187 38.693 38.460 0.077 0.000 1.190 337 Y HN 0.114 nan 8.280 nan 0.000 0.535 338 S N -1.433 114.397 115.700 0.217 0.000 2.400 338 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 338 S C 1.935 176.644 174.600 0.182 0.000 1.025 338 S CA 1.507 59.813 58.200 0.176 0.000 0.993 338 S CB -0.966 62.298 63.200 0.106 0.000 0.808 338 S HN 0.177 nan 8.310 nan 0.000 0.478 339 V N 0.326 120.354 119.914 0.191 0.000 2.255 339 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 339 V C 2.189 178.395 176.094 0.186 0.000 1.051 339 V CA 2.162 64.564 62.300 0.170 0.000 1.018 339 V CB -1.071 30.851 31.823 0.165 0.000 0.641 339 V HN 0.750 nan 8.190 nan 0.000 0.445 340 W N 0.303 121.665 121.300 0.103 0.000 2.379 340 W HA -0.139 4.521 4.660 -0.000 0.000 0.307 340 W C 2.268 178.822 176.519 0.059 0.000 1.200 340 W CA 1.707 59.092 57.345 0.068 0.000 1.297 340 W CB -0.175 29.307 29.460 0.037 0.000 1.140 340 W HN 0.173 nan 8.180 nan 0.000 0.507 341 I N 0.494 121.285 120.570 0.368 0.000 2.264 341 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 341 I C 2.628 178.749 176.117 0.007 0.000 1.111 341 I CA 1.520 62.956 61.300 0.227 0.000 1.382 341 I CB -1.238 36.917 38.000 0.259 0.000 1.060 341 I HN 0.173 nan 8.210 nan 0.000 0.418 342 G N 0.591 109.415 108.800 0.040 0.000 2.421 342 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 342 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 342 G C 1.745 176.631 174.900 -0.024 0.000 1.171 342 G CA 0.838 45.975 45.100 0.062 0.000 0.775 342 G HN 0.490 nan 8.290 nan 0.000 0.543 343 G N 0.313 109.014 108.800 -0.164 0.000 2.440 343 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 343 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 343 G C 2.122 176.760 174.900 -0.436 0.000 1.154 343 G CA 1.749 46.675 45.100 -0.289 0.000 0.767 343 G HN 0.569 nan 8.290 nan 0.000 0.552 344 S N -0.285 115.049 115.700 -0.609 0.000 2.387 344 S HA -0.089 4.381 4.470 -0.000 0.000 0.226 344 S C 2.555 176.995 174.600 -0.268 0.000 1.026 344 S CA 1.243 59.116 58.200 -0.545 0.000 0.972 344 S CB -0.286 62.502 63.200 -0.686 0.000 0.814 344 S HN 0.226 nan 8.310 nan 0.000 0.477 345 I N 1.509 121.982 120.570 -0.162 0.000 2.142 345 I HA -0.053 4.116 4.170 -0.000 0.000 0.240 345 I C 2.464 178.552 176.117 -0.049 0.000 1.078 345 I CA 1.198 62.458 61.300 -0.067 0.000 1.343 345 I CB -1.551 36.431 38.000 -0.030 0.000 1.046 345 I HN 0.491 nan 8.210 nan 0.000 0.405 346 L N 1.349 122.549 121.223 -0.040 0.000 2.017 346 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 346 L C 2.522 179.102 176.870 -0.483 0.000 1.073 346 L CA 2.391 57.172 54.840 -0.099 0.000 0.745 346 L CB -0.992 41.014 42.059 -0.089 0.000 0.894 346 L HN 0.248 nan 8.230 nan 0.000 0.432 347 A N -1.414 120.925 122.820 -0.803 0.000 2.066 347 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 347 A C 2.298 179.494 177.584 -0.647 0.000 1.157 347 A CA 1.225 52.383 52.037 -1.466 0.000 0.670 347 A CB -0.824 17.549 19.000 -1.045 0.000 0.804 347 A HN 0.616 nan 8.150 nan 0.000 0.453 348 S N -1.099 114.406 115.700 -0.325 0.000 2.603 348 S HA 0.248 4.718 4.470 -0.000 0.000 0.220 348 S C 0.308 174.867 174.600 -0.068 0.000 0.967 348 S CA -0.277 57.843 58.200 -0.132 0.000 0.920 348 S CB -0.505 62.647 63.200 -0.081 0.000 0.773 348 S HN 0.133 nan 8.310 nan 0.000 0.529 349 L N 3.138 124.313 121.223 -0.079 0.000 2.397 349 L HA 0.341 4.680 4.340 -0.000 0.000 0.271 349 L C 1.679 178.571 176.870 0.038 0.000 1.148 349 L CA 0.254 55.093 54.840 -0.002 0.000 0.825 349 L CB 0.955 43.027 42.059 0.021 0.000 1.117 349 L HN 0.380 nan 8.230 nan 0.000 0.456 350 S N -0.469 115.242 115.700 0.018 0.000 2.423 350 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 350 S C 1.273 175.856 174.600 -0.028 0.000 1.014 350 S CA 1.106 59.310 58.200 0.006 0.000 0.965 350 S CB -0.639 62.558 63.200 -0.005 0.000 0.785 350 S HN 0.794 nan 8.310 nan 0.000 0.495 351 T N -1.280 113.255 114.554 -0.030 0.000 3.129 351 T HA 0.251 4.601 4.350 -0.000 0.000 0.251 351 T C 1.080 175.698 174.700 -0.137 0.000 1.117 351 T CA -0.155 61.892 62.100 -0.088 0.000 1.034 351 T CB -0.548 68.279 68.868 -0.068 0.000 0.968 351 T HN 0.297 nan 8.240 nan 0.000 0.526 352 F N 2.874 122.664 119.950 -0.267 0.000 2.134 352 F HA -0.092 4.434 4.527 -0.000 0.000 0.299 352 F C 2.335 177.723 175.800 -0.688 0.000 1.097 352 F CA 1.268 59.047 58.000 -0.368 0.000 1.264 352 F CB -0.514 38.360 39.000 -0.209 0.000 1.001 352 F HN 0.151 nan 8.300 nan 0.000 0.479 353 Q N -0.384 118.973 119.800 -0.739 0.000 2.112 353 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 353 Q C 2.244 177.355 176.000 -1.482 0.000 0.987 353 Q CA 1.819 56.749 55.803 -1.454 0.000 0.858 353 Q CB -0.619 27.712 28.738 -0.679 0.000 0.905 353 Q HN 0.466 nan 8.270 nan 0.000 0.420 354 Q N 0.653 119.993 119.800 -0.766 0.000 2.084 354 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 354 Q C 2.008 177.709 176.000 -0.498 0.000 0.978 354 Q CA 1.500 56.994 55.803 -0.515 0.000 0.844 354 Q CB -0.052 28.508 28.738 -0.296 0.000 0.898 354 Q HN 0.519 nan 8.270 nan 0.000 0.426 355 M N -0.190 119.059 119.600 -0.586 0.000 2.374 355 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 355 M C 1.124 177.181 176.300 -0.405 0.000 1.067 355 M CA 0.681 55.692 55.300 -0.482 0.000 1.103 355 M CB -0.288 31.951 32.600 -0.601 0.000 1.402 355 M HN 0.182 nan 8.290 nan 0.000 0.444 356 W N 0.476 121.492 121.300 -0.474 0.000 2.181 356 W HA 0.631 5.290 4.660 -0.000 0.000 0.415 356 W C -0.783 175.699 176.519 -0.061 0.000 1.689 356 W CA -1.239 55.927 57.345 -0.299 0.000 1.859 356 W CB 0.312 29.489 29.460 -0.471 0.000 1.425 356 W HN -0.242 nan 8.180 nan 0.000 0.713 357 I N 2.498 123.363 120.570 0.492 0.000 2.339 357 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 357 I C 0.412 176.667 176.117 0.230 0.000 0.994 357 I CA -0.584 60.916 61.300 0.333 0.000 1.191 357 I CB 1.662 39.841 38.000 0.299 0.000 1.343 357 I HN 0.335 nan 8.210 nan 0.000 0.458 358 S N 3.690 119.492 115.700 0.169 0.000 2.632 358 S HA 0.162 4.631 4.470 -0.000 0.000 0.271 358 S C 1.116 175.666 174.600 -0.084 0.000 1.260 358 S CA -0.693 57.515 58.200 0.013 0.000 1.010 358 S CB 1.995 65.268 63.200 0.121 0.000 0.965 358 S HN 0.521 nan 8.310 nan 0.000 0.534 359 K N 0.927 121.300 120.400 -0.045 0.000 2.074 359 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 359 K C 2.246 178.771 176.600 -0.124 0.000 1.048 359 K CA 2.252 58.482 56.287 -0.096 0.000 0.926 359 K CB -1.324 31.194 32.500 0.030 0.000 0.713 359 K HN 0.818 nan 8.250 nan 0.000 0.444 360 Q N -0.184 119.580 119.800 -0.059 0.000 2.077 360 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 360 Q C 2.182 178.140 176.000 -0.071 0.000 0.989 360 Q CA 2.338 58.115 55.803 -0.043 0.000 0.853 360 Q CB -0.145 28.590 28.738 -0.005 0.000 0.907 360 Q HN 0.668 nan 8.270 nan 0.000 0.418 361 E N -0.980 119.174 120.200 -0.077 0.000 2.268 361 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 361 E C 1.481 177.985 176.600 -0.161 0.000 0.995 361 E CA 0.672 57.019 56.400 -0.087 0.000 0.836 361 E CB -0.008 29.671 29.700 -0.035 0.000 0.763 361 E HN 0.415 nan 8.360 nan 0.000 0.491 362 Y N 1.925 121.981 120.300 -0.406 0.000 2.269 362 Y HA -0.128 4.421 4.550 -0.000 0.000 0.294 362 Y C 1.624 177.356 175.900 -0.279 0.000 1.120 362 Y CA 1.329 59.134 58.100 -0.492 0.000 1.159 362 Y CB 0.190 38.031 38.460 -1.031 0.000 1.024 362 Y HN -0.045 nan 8.280 nan 0.000 0.532 363 D N 0.267 120.557 120.400 -0.184 0.000 2.149 363 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 363 D C 1.814 177.990 176.300 -0.207 0.000 0.990 363 D CA 1.532 55.431 54.000 -0.169 0.000 0.839 363 D CB -0.245 40.512 40.800 -0.071 0.000 0.948 363 D HN 0.546 nan 8.370 nan 0.000 0.460 364 E N 0.298 120.389 120.200 -0.182 0.000 2.001 364 E HA -0.008 4.341 4.350 -0.000 0.000 0.193 364 E C 1.066 177.560 176.600 -0.177 0.000 0.994 364 E CA 0.892 57.205 56.400 -0.145 0.000 0.815 364 E CB 0.153 29.791 29.700 -0.102 0.000 0.770 364 E HN 0.017 nan 8.360 nan 0.000 0.453 365 S N -0.009 115.566 115.700 -0.208 0.000 2.574 365 S HA 0.318 4.788 4.470 -0.000 0.000 0.242 365 S C 0.265 174.714 174.600 -0.252 0.000 0.982 365 S CA 0.128 58.218 58.200 -0.182 0.000 0.977 365 S CB 0.866 63.995 63.200 -0.119 0.000 0.814 365 S HN 0.540 nan 8.310 nan 0.000 0.464 366 G N 3.329 111.877 108.800 -0.421 0.000 2.692 366 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 366 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 366 G C -2.055 172.572 174.900 -0.455 0.000 1.340 366 G CA -0.075 44.719 45.100 -0.510 0.000 0.896 366 G HN 0.261 nan 8.290 nan 0.000 0.570 367 P HA 0.052 nan 4.420 nan 0.000 0.235 367 P C 1.694 178.975 177.300 -0.032 0.000 1.177 367 P CA 1.683 64.846 63.100 0.105 0.000 0.785 367 P CB -0.132 31.657 31.700 0.149 0.000 0.885 368 S N -0.622 115.007 115.700 -0.119 0.000 2.595 368 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 368 S C 2.260 176.665 174.600 -0.326 0.000 0.974 368 S CA 0.885 58.929 58.200 -0.261 0.000 0.942 368 S CB -1.830 61.328 63.200 -0.070 0.000 0.766 368 S HN 0.128 nan 8.310 nan 0.000 0.536 369 I N 0.802 121.272 120.570 -0.166 0.000 2.502 369 I HA 0.024 4.194 4.170 -0.000 0.000 0.258 369 I C 2.522 178.584 176.117 -0.093 0.000 1.172 369 I CA 1.684 62.925 61.300 -0.097 0.000 1.430 369 I CB -1.489 36.491 38.000 -0.034 0.000 1.086 369 I HN 0.467 nan 8.210 nan 0.000 0.440 370 V N 0.284 120.090 119.914 -0.181 0.000 2.667 370 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 370 V C 2.521 178.577 176.094 -0.065 0.000 1.065 370 V CA 2.084 64.321 62.300 -0.105 0.000 1.083 370 V CB -1.032 30.749 31.823 -0.071 0.000 0.692 370 V HN 0.853 nan 8.190 nan 0.000 0.468 371 H N -0.619 118.478 119.070 0.045 0.000 2.551 371 H HA 0.150 4.706 4.556 -0.000 0.000 0.266 371 H C 1.997 177.343 175.328 0.029 0.000 0.977 371 H CA 0.495 56.562 56.048 0.033 0.000 1.163 371 H CB -0.236 29.540 29.762 0.024 0.000 1.381 371 H HN 0.357 nan 8.280 nan 0.000 0.581 372 R N 0.242 120.777 120.500 0.057 0.000 2.432 372 R HA 0.160 4.500 4.340 -0.000 0.000 0.260 372 R C 2.186 178.514 176.300 0.047 0.000 0.935 372 R CA 0.613 56.740 56.100 0.044 0.000 1.080 372 R CB -0.060 30.248 30.300 0.013 0.000 1.155 372 R HN 0.681 nan 8.270 nan 0.000 0.531 373 K N -0.141 120.298 120.400 0.064 0.000 2.121 373 K HA 0.332 4.652 4.320 -0.000 0.000 0.203 373 K C 1.105 177.765 176.600 0.101 0.000 1.041 373 K CA 1.136 57.478 56.287 0.092 0.000 0.969 373 K CB -0.285 32.289 32.500 0.124 0.000 0.799 373 K HN 0.491 nan 8.250 nan 0.000 0.456 374 C N 0.000 119.362 119.300 0.103 0.000 2.653 374 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 374 C CA 0.000 59.077 59.018 0.099 0.000 1.963 374 C CB 0.000 27.815 27.740 0.125 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568