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 1ry0_1_B DATA FIRST_RESID 5 DATA SEQUENCE QQCVKLNDGH FMPVLGFGTY APPEVPRSKA LEVTKLAIEA GFRHIDSAHL DATA SEQUENCE YNNEEQVGLA IRSKIADGSV KREDIFYTSK LWSTFHRPEL VRPALENSLK DATA SEQUENCE KAQLDYVDLY LIHSPMSLKP GEELSPTDEN GKVIFDIVDL CTTWEAMEKC DATA SEQUENCE KDAGLAKSIG VSNFNRRQLE MILNKPGLKY KPVCNQVECH PYFNRSKLLD DATA SEQUENCE FCKSKDIVLV AYSALGSQRD KRWVDPNSPV LLEDPVLCAL AKKHKRTPAL DATA SEQUENCE IALRYQLQRG VVVLAKSYNE QRIRQNVQVF EFQLTAEDMK AIDGLDRNLH DATA SEQUENCE YFNSDSFASH PNYPYSDEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.689 176.000 -0.518 0.000 1.003 5 Q CA 0.000 55.018 55.803 -1.308 0.000 1.022 5 Q CB 0.000 28.361 28.738 -0.628 0.000 1.108 6 Q N 0.755 120.354 119.800 -0.336 0.000 2.293 6 Q HA 0.704 5.046 4.340 0.002 0.000 0.216 6 Q C -0.484 175.539 176.000 0.039 0.000 1.003 6 Q CA -0.228 55.522 55.803 -0.089 0.000 0.995 6 Q CB 1.690 30.406 28.738 -0.037 0.000 1.172 6 Q HN 0.800 nan 8.270 nan 0.000 0.518 7 C N -0.821 118.526 119.300 0.078 0.000 3.028 7 C HA 0.803 5.264 4.460 0.002 0.000 0.338 7 C C -0.247 174.854 174.990 0.185 0.000 1.366 7 C CA -0.900 58.205 59.018 0.144 0.000 1.610 7 C CB 1.402 29.272 27.740 0.217 0.000 2.063 7 C HN 0.557 nan 8.230 nan 0.000 0.463 8 V N 2.322 122.325 119.914 0.149 0.000 2.604 8 V HA 0.493 4.615 4.120 0.002 0.000 0.305 8 V C -0.785 175.283 176.094 -0.043 0.000 1.043 8 V CA -0.449 61.895 62.300 0.075 0.000 0.888 8 V CB 1.743 33.570 31.823 0.007 0.000 0.995 8 V HN 0.904 nan 8.190 nan 0.000 0.429 9 K N 7.141 127.423 120.400 -0.197 0.000 2.339 9 K HA 0.382 4.704 4.320 0.002 0.000 0.286 9 K C -0.625 175.774 176.600 -0.336 0.000 1.050 9 K CA -0.234 55.668 56.287 -0.641 0.000 0.956 9 K CB 0.981 33.103 32.500 -0.630 0.000 0.990 9 K HN 0.604 nan 8.250 nan 0.000 0.475 10 L N 2.210 123.250 121.223 -0.305 0.000 2.456 10 L HA 0.053 4.395 4.340 0.002 0.000 0.257 10 L C 1.447 178.240 176.870 -0.129 0.000 1.162 10 L CA -0.691 54.067 54.840 -0.135 0.000 0.808 10 L CB 0.240 42.281 42.059 -0.031 0.000 1.136 10 L HN 0.700 nan 8.230 nan 0.000 0.466 11 N N -1.478 117.184 118.700 -0.063 0.000 2.609 11 N HA -0.157 4.584 4.740 0.002 0.000 0.190 11 N C 0.607 176.101 175.510 -0.027 0.000 1.157 11 N CA 0.638 53.661 53.050 -0.045 0.000 0.918 11 N CB -0.238 38.240 38.487 -0.015 0.000 0.978 11 N HN 0.524 nan 8.380 nan 0.000 0.448 12 D N -1.013 119.364 120.400 -0.039 0.000 2.301 12 D HA 0.164 4.805 4.640 0.002 0.000 0.206 12 D C 1.460 177.654 176.300 -0.176 0.000 0.979 12 D CA 1.228 55.202 54.000 -0.043 0.000 0.874 12 D CB 0.028 40.860 40.800 0.053 0.000 0.968 12 D HN 0.392 nan 8.370 nan 0.000 0.510 13 G N -0.660 108.009 108.800 -0.218 0.000 2.232 13 G HA2 -0.208 3.754 3.960 0.002 0.000 0.226 13 G HA3 -0.208 3.754 3.960 0.002 0.000 0.226 13 G C 0.417 175.110 174.900 -0.345 0.000 0.996 13 G CA -0.084 44.847 45.100 -0.282 0.000 0.626 13 G HN 0.345 nan 8.290 nan 0.000 0.509 14 H N -0.516 118.474 119.070 -0.133 0.000 2.603 14 H HA 0.624 5.182 4.556 0.002 0.000 0.370 14 H C -0.289 174.932 175.328 -0.178 0.000 1.225 14 H CA 0.021 56.064 56.048 -0.008 0.000 1.410 14 H CB 0.503 30.308 29.762 0.071 0.000 1.495 14 H HN 0.107 nan 8.280 nan 0.000 0.602 15 F N 0.844 120.944 119.950 0.249 0.000 2.495 15 F HA 0.291 4.819 4.527 0.002 0.000 0.327 15 F C 0.518 176.359 175.800 0.069 0.000 1.103 15 F CA -0.610 57.465 58.000 0.125 0.000 0.949 15 F CB 1.392 40.444 39.000 0.086 0.000 1.142 15 F HN 0.201 nan 8.300 nan 0.000 0.457 16 M N 6.049 125.643 119.600 -0.010 0.000 2.181 16 M HA 0.529 5.011 4.480 0.002 0.000 0.323 16 M C -2.858 173.310 176.300 -0.220 0.000 1.004 16 M CA -1.963 53.021 55.300 -0.526 0.000 0.941 16 M CB 1.939 34.152 32.600 -0.645 0.000 1.579 16 M HN 0.179 nan 8.290 nan 0.000 0.427 17 P HA -0.029 nan 4.420 nan 0.000 0.268 17 P C 0.817 178.214 177.300 0.161 0.000 1.204 17 P CA -0.262 62.886 63.100 0.080 0.000 0.768 17 P CB 0.503 32.307 31.700 0.174 0.000 0.842 18 V N 1.706 121.717 119.914 0.162 0.000 3.141 18 V HA -0.002 4.119 4.120 0.002 0.000 0.265 18 V C 0.606 176.767 176.094 0.111 0.000 1.126 18 V CA 1.042 63.420 62.300 0.130 0.000 1.141 18 V CB -0.888 31.007 31.823 0.121 0.000 0.743 18 V HN 0.297 nan 8.190 nan 0.000 0.492 19 L N 1.836 123.177 121.223 0.198 0.000 2.325 19 L HA 0.942 5.283 4.340 0.002 0.000 0.281 19 L C 0.051 177.028 176.870 0.179 0.000 1.004 19 L CA -0.038 54.881 54.840 0.132 0.000 0.823 19 L CB 1.035 43.178 42.059 0.140 0.000 1.236 19 L HN 0.179 nan 8.230 nan 0.000 0.415 20 G N 3.211 112.048 108.800 0.062 0.000 2.481 20 G HA2 0.477 4.439 3.960 0.002 0.000 0.315 20 G HA3 0.477 4.439 3.960 0.002 0.000 0.315 20 G C -1.785 173.313 174.900 0.330 0.000 1.231 20 G CA -0.535 44.551 45.100 -0.022 0.000 0.968 20 G HN 0.472 nan 8.290 nan 0.000 0.482 21 F N 1.945 121.957 119.950 0.103 0.000 2.405 21 F HA 0.626 5.154 4.527 0.002 0.000 0.355 21 F C 0.610 176.379 175.800 -0.053 0.000 1.121 21 F CA -1.199 56.658 58.000 -0.239 0.000 1.112 21 F CB 1.310 39.968 39.000 -0.571 0.000 1.126 21 F HN 0.512 nan 8.300 nan 0.000 0.481 22 G N 3.261 111.662 108.800 -0.665 0.000 2.333 22 G HA2 0.344 4.306 3.960 0.002 0.000 0.290 22 G HA3 0.344 4.306 3.960 0.002 0.000 0.290 22 G C 0.594 175.009 174.900 -0.808 0.000 1.150 22 G CA 0.047 44.845 45.100 -0.504 0.000 0.895 22 G HN 0.854 nan 8.290 nan 0.000 0.444 23 T N -0.019 114.295 114.554 -0.400 0.000 3.086 23 T HA 0.082 4.433 4.350 0.002 0.000 0.250 23 T C 0.602 175.233 174.700 -0.115 0.000 1.074 23 T CA -0.283 61.708 62.100 -0.181 0.000 0.988 23 T CB -0.254 68.677 68.868 0.106 0.000 0.988 23 T HN 0.367 nan 8.240 nan 0.000 0.530 24 Y N 2.611 122.606 120.300 -0.509 0.000 2.511 24 Y HA 0.465 5.016 4.550 0.002 0.000 0.332 24 Y C -0.030 175.577 175.900 -0.489 0.000 1.177 24 Y CA -0.848 56.843 58.100 -0.682 0.000 1.422 24 Y CB 0.143 37.944 38.460 -1.098 0.000 1.271 24 Y HN 0.385 nan 8.280 nan 0.000 0.550 25 A N 7.708 129.647 122.820 -1.468 0.000 2.486 25 A HA 0.656 4.977 4.320 0.002 0.000 0.300 25 A C -2.916 173.949 177.584 -1.198 0.000 1.048 25 A CA -1.987 49.325 52.037 -1.207 0.000 0.696 25 A CB 1.129 19.476 19.000 -1.087 0.000 1.278 25 A HN 0.574 nan 8.150 nan 0.000 0.405 26 P HA 0.196 nan 4.420 nan 0.000 0.269 26 P C -1.983 175.195 177.300 -0.204 0.000 1.217 26 P CA -0.886 62.052 63.100 -0.270 0.000 0.783 26 P CB 0.135 31.785 31.700 -0.084 0.000 0.898 27 P HA -0.179 nan 4.420 nan 0.000 0.218 27 P C 0.835 178.111 177.300 -0.040 0.000 1.146 27 P CA 1.422 64.502 63.100 -0.032 0.000 0.813 27 P CB -0.113 31.604 31.700 0.029 0.000 0.778 28 E N -1.201 118.972 120.200 -0.045 0.000 2.463 28 E HA -0.030 4.322 4.350 0.002 0.000 0.201 28 E C 0.301 176.873 176.600 -0.046 0.000 1.045 28 E CA 0.370 56.747 56.400 -0.039 0.000 0.872 28 E CB -0.446 29.229 29.700 -0.041 0.000 0.797 28 E HN 0.098 nan 8.360 nan 0.000 0.538 29 V N 2.488 122.358 119.914 -0.073 0.000 2.407 29 V HA 0.200 4.322 4.120 0.002 0.000 0.278 29 V C -2.196 173.888 176.094 -0.016 0.000 1.037 29 V CA -2.248 60.020 62.300 -0.053 0.000 0.900 29 V CB 1.343 33.097 31.823 -0.116 0.000 0.983 29 V HN 0.004 nan 8.190 nan 0.000 0.459 30 P HA 0.099 nan 4.420 nan 0.000 0.262 30 P C 0.694 178.014 177.300 0.034 0.000 1.182 30 P CA -0.164 62.947 63.100 0.019 0.000 0.761 30 P CB 0.441 32.154 31.700 0.021 0.000 0.795 31 R N 2.026 122.539 120.500 0.023 0.000 2.139 31 R HA -0.120 4.221 4.340 0.002 0.000 0.243 31 R C 1.998 178.320 176.300 0.037 0.000 1.145 31 R CA 1.924 58.043 56.100 0.031 0.000 0.976 31 R CB -1.477 28.835 30.300 0.019 0.000 0.866 31 R HN 0.637 nan 8.270 nan 0.000 0.449 32 S N 0.637 116.352 115.700 0.024 0.000 2.419 32 S HA -0.072 4.399 4.470 0.002 0.000 0.233 32 S C 1.692 176.295 174.600 0.006 0.000 1.016 32 S CA 0.656 58.862 58.200 0.011 0.000 0.974 32 S CB -0.023 63.179 63.200 0.004 0.000 0.786 32 S HN 0.058 nan 8.310 nan 0.000 0.492 33 K N 2.160 122.579 120.400 0.033 0.000 2.103 33 K HA 0.087 4.408 4.320 0.002 0.000 0.207 33 K C 2.416 178.954 176.600 -0.104 0.000 1.048 33 K CA 1.394 57.688 56.287 0.013 0.000 0.930 33 K CB -1.195 31.399 32.500 0.157 0.000 0.716 33 K HN 0.526 nan 8.250 nan 0.000 0.444 34 A N 1.267 124.087 122.820 -0.001 0.000 1.940 34 A HA -0.162 4.160 4.320 0.002 0.000 0.219 34 A C 2.181 179.730 177.584 -0.058 0.000 1.176 34 A CA 1.421 53.440 52.037 -0.030 0.000 0.631 34 A CB -0.487 18.581 19.000 0.112 0.000 0.814 34 A HN 0.264 nan 8.150 nan 0.000 0.446 35 L N 0.115 121.315 121.223 -0.038 0.000 2.056 35 L HA -0.114 4.227 4.340 0.002 0.000 0.207 35 L C 2.247 179.069 176.870 -0.080 0.000 1.078 35 L CA 2.733 57.546 54.840 -0.044 0.000 0.749 35 L CB -0.692 41.347 42.059 -0.032 0.000 0.901 35 L HN 0.585 nan 8.230 nan 0.000 0.433 36 E N -0.199 119.944 120.200 -0.096 0.000 2.031 36 E HA -0.203 4.148 4.350 0.002 0.000 0.193 36 E C 2.060 178.560 176.600 -0.167 0.000 0.994 36 E CA 2.404 58.737 56.400 -0.111 0.000 0.800 36 E CB -0.212 29.433 29.700 -0.091 0.000 0.752 36 E HN 0.512 nan 8.360 nan 0.000 0.447 37 V N -0.928 118.832 119.914 -0.256 0.000 2.548 37 V HA -0.114 4.008 4.120 0.002 0.000 0.249 37 V C 2.194 178.060 176.094 -0.379 0.000 1.055 37 V CA 1.962 64.066 62.300 -0.326 0.000 1.065 37 V CB -0.971 30.543 31.823 -0.515 0.000 0.681 37 V HN 0.123 nan 8.190 nan 0.000 0.462 38 T N -0.028 114.386 114.554 -0.232 0.000 2.867 38 T HA -0.085 4.266 4.350 0.002 0.000 0.268 38 T C 1.867 176.429 174.700 -0.231 0.000 1.057 38 T CA 1.899 63.866 62.100 -0.220 0.000 1.136 38 T CB -0.215 68.662 68.868 0.016 0.000 0.874 38 T HN 0.523 nan 8.240 nan 0.000 0.466 39 K N 0.667 120.968 120.400 -0.165 0.000 2.057 39 K HA 0.132 4.454 4.320 0.002 0.000 0.206 39 K C 2.154 178.668 176.600 -0.142 0.000 1.050 39 K CA 0.814 57.028 56.287 -0.121 0.000 0.935 39 K CB -0.252 32.194 32.500 -0.089 0.000 0.715 39 K HN 0.232 nan 8.250 nan 0.000 0.439 40 L N 0.287 121.401 121.223 -0.182 0.000 2.042 40 L HA -0.223 4.118 4.340 0.002 0.000 0.210 40 L C 2.500 179.253 176.870 -0.194 0.000 1.076 40 L CA 1.250 55.992 54.840 -0.163 0.000 0.749 40 L CB -0.574 41.385 42.059 -0.166 0.000 0.893 40 L HN 0.252 nan 8.230 nan 0.000 0.432 41 A N 0.414 122.982 122.820 -0.420 0.000 1.877 41 A HA -0.206 4.115 4.320 0.002 0.000 0.216 41 A C 2.182 179.736 177.584 -0.051 0.000 1.186 41 A CA 1.686 53.423 52.037 -0.499 0.000 0.620 41 A CB -0.700 17.396 19.000 -1.506 0.000 0.822 41 A HN 0.360 nan 8.150 nan 0.000 0.443 42 I N -0.788 119.730 120.570 -0.086 0.000 2.226 42 I HA -0.256 3.915 4.170 0.002 0.000 0.245 42 I C 2.502 178.638 176.117 0.030 0.000 1.100 42 I CA 1.665 62.982 61.300 0.028 0.000 1.374 42 I CB -0.429 37.572 38.000 0.001 0.000 1.057 42 I HN 0.416 nan 8.210 nan 0.000 0.413 43 E N 0.801 120.996 120.200 -0.008 0.000 2.110 43 E HA -0.198 4.153 4.350 0.002 0.000 0.193 43 E C 2.281 178.894 176.600 0.022 0.000 0.988 43 E CA 1.288 57.687 56.400 -0.002 0.000 0.804 43 E CB -0.112 29.575 29.700 -0.022 0.000 0.745 43 E HN 0.508 nan 8.360 nan 0.000 0.458 44 A N -0.554 122.296 122.820 0.051 0.000 2.014 44 A HA 0.097 4.418 4.320 0.002 0.000 0.218 44 A C 1.863 179.482 177.584 0.058 0.000 1.163 44 A CA 1.484 53.568 52.037 0.078 0.000 0.652 44 A CB -0.048 19.042 19.000 0.149 0.000 0.808 44 A HN 0.406 nan 8.150 nan 0.000 0.449 45 G N -3.089 105.758 108.800 0.078 0.000 2.613 45 G HA2 -0.059 3.903 3.960 0.002 0.000 0.199 45 G HA3 -0.059 3.903 3.960 0.002 0.000 0.199 45 G C 0.003 174.924 174.900 0.035 0.000 0.991 45 G CA -0.336 44.772 45.100 0.014 0.000 0.756 45 G HN 0.207 nan 8.290 nan 0.000 0.515 46 F N 1.550 121.528 119.950 0.047 0.000 2.572 46 F HA 0.511 5.040 4.527 0.003 0.000 0.370 46 F C 1.697 177.566 175.800 0.115 0.000 1.103 46 F CA 0.254 58.317 58.000 0.105 0.000 1.286 46 F CB 0.854 39.905 39.000 0.084 0.000 1.105 46 F HN -0.117 nan 8.300 nan 0.000 0.583 47 R N 1.090 121.801 120.500 0.352 0.000 2.531 47 R HA 0.077 4.419 4.340 0.002 0.000 0.316 47 R C -0.661 175.880 176.300 0.403 0.000 0.955 47 R CA -0.159 56.114 56.100 0.288 0.000 1.120 47 R CB -0.140 30.270 30.300 0.182 0.000 1.361 47 R HN 0.708 nan 8.270 nan 0.000 0.534 48 H N -0.022 119.268 119.070 0.367 0.000 2.646 48 H HA 0.531 5.088 4.556 0.002 0.000 0.328 48 H C -0.963 174.620 175.328 0.426 0.000 0.998 48 H CA -0.574 55.712 56.048 0.396 0.000 1.225 48 H CB 0.828 30.747 29.762 0.262 0.000 1.457 48 H HN -0.133 nan 8.280 nan 0.000 0.505 49 I N 4.398 125.401 120.570 0.721 0.000 2.436 49 I HA 0.138 4.310 4.170 0.002 0.000 0.289 49 I C -0.784 175.621 176.117 0.480 0.000 1.010 49 I CA -0.510 61.134 61.300 0.573 0.000 1.098 49 I CB 2.005 40.317 38.000 0.520 0.000 1.266 49 I HN 0.648 nan 8.210 nan 0.000 0.434 50 D N 4.299 124.902 120.400 0.339 0.000 2.349 50 D HA 0.541 5.182 4.640 0.002 0.000 0.232 50 D C -0.628 175.809 176.300 0.229 0.000 1.071 50 D CA 0.024 54.157 54.000 0.223 0.000 0.832 50 D CB 1.191 42.103 40.800 0.187 0.000 1.086 50 D HN 0.450 nan 8.370 nan 0.000 0.504 51 S N 2.415 118.189 115.700 0.124 0.000 2.841 51 S HA 0.982 5.453 4.470 0.002 0.000 0.318 51 S C -1.569 172.915 174.600 -0.192 0.000 1.127 51 S CA -0.157 58.176 58.200 0.222 0.000 0.883 51 S CB 1.225 64.597 63.200 0.286 0.000 1.271 51 S HN 0.752 nan 8.310 nan 0.000 0.567 52 A N -0.153 122.423 122.820 -0.407 0.000 2.581 52 A HA 0.424 4.745 4.320 0.002 0.000 0.294 52 A C 0.195 177.606 177.584 -0.288 0.000 1.035 52 A CA -0.156 51.546 52.037 -0.559 0.000 0.684 52 A CB -0.190 18.096 19.000 -1.190 0.000 1.282 52 A HN 1.005 nan 8.150 nan 0.000 0.417 53 H N 0.814 119.797 119.070 -0.145 0.000 2.352 53 H HA -0.163 4.394 4.556 0.002 0.000 0.299 53 H C 1.660 176.904 175.328 -0.140 0.000 1.097 53 H CA 2.584 58.595 56.048 -0.063 0.000 1.311 53 H CB 0.206 29.984 29.762 0.027 0.000 1.377 53 H HN 0.623 nan 8.280 nan 0.000 0.504 54 L N 0.799 121.845 121.223 -0.295 0.000 2.191 54 L HA -0.188 4.153 4.340 0.002 0.000 0.212 54 L C 1.862 178.666 176.870 -0.110 0.000 1.103 54 L CA 1.347 55.891 54.840 -0.493 0.000 0.769 54 L CB -0.777 40.758 42.059 -0.873 0.000 0.908 54 L HN 0.307 nan 8.230 nan 0.000 0.438 55 Y N -0.556 119.712 120.300 -0.054 0.000 2.509 55 Y HA -0.109 4.443 4.550 0.002 0.000 0.293 55 Y C 1.257 177.164 175.900 0.013 0.000 1.133 55 Y CA 0.226 58.392 58.100 0.110 0.000 1.283 55 Y CB -0.327 38.239 38.460 0.178 0.000 1.001 55 Y HN 0.391 nan 8.280 nan 0.000 0.555 56 N N 1.848 120.577 118.700 0.049 0.000 2.714 56 N HA -0.225 4.517 4.740 0.002 0.000 0.253 56 N C -0.462 175.078 175.510 0.050 0.000 1.024 56 N CA 0.598 53.640 53.050 -0.013 0.000 0.726 56 N CB -0.892 37.581 38.487 -0.023 0.000 0.908 56 N HN 0.632 nan 8.380 nan 0.000 0.542 57 N N -1.310 117.447 118.700 0.096 0.000 2.073 57 N HA 0.055 4.796 4.740 0.002 0.000 0.227 57 N C 0.349 175.929 175.510 0.117 0.000 1.367 57 N CA -0.101 53.014 53.050 0.109 0.000 0.775 57 N CB -0.081 38.495 38.487 0.149 0.000 1.234 57 N HN 0.334 nan 8.380 nan 0.000 0.512 58 E N 0.636 120.901 120.200 0.108 0.000 2.204 58 E HA -0.128 4.224 4.350 0.002 0.000 0.195 58 E C 1.121 177.746 176.600 0.042 0.000 0.990 58 E CA 0.842 57.313 56.400 0.118 0.000 0.821 58 E CB 0.175 29.950 29.700 0.125 0.000 0.750 58 E HN 0.364 nan 8.360 nan 0.000 0.477 59 E N 0.749 120.963 120.200 0.024 0.000 2.031 59 E HA -0.201 4.150 4.350 0.002 0.000 0.193 59 E C 2.131 178.723 176.600 -0.014 0.000 0.994 59 E CA 1.112 57.509 56.400 -0.005 0.000 0.800 59 E CB 0.128 29.828 29.700 0.000 0.000 0.752 59 E HN 0.285 nan 8.360 nan 0.000 0.447 60 Q N 0.158 119.963 119.800 0.008 0.000 2.084 60 Q HA -0.089 4.252 4.340 0.002 0.000 0.202 60 Q C 2.451 178.450 176.000 -0.001 0.000 0.978 60 Q CA 0.995 56.800 55.803 0.004 0.000 0.844 60 Q CB -0.889 27.862 28.738 0.021 0.000 0.898 60 Q HN 0.197 nan 8.270 nan 0.000 0.426 61 V N 1.405 121.337 119.914 0.031 0.000 2.358 61 V HA -0.133 3.988 4.120 0.002 0.000 0.246 61 V C 2.424 178.463 176.094 -0.091 0.000 1.047 61 V CA 1.907 64.228 62.300 0.036 0.000 1.035 61 V CB -1.315 30.608 31.823 0.168 0.000 0.658 61 V HN 0.482 nan 8.190 nan 0.000 0.452 62 G N -0.583 108.121 108.800 -0.160 0.000 2.432 62 G HA2 -0.186 3.776 3.960 0.002 0.000 0.219 62 G HA3 -0.186 3.776 3.960 0.002 0.000 0.219 62 G C 1.629 176.428 174.900 -0.169 0.000 1.135 62 G CA 0.685 45.626 45.100 -0.266 0.000 0.767 62 G HN 0.433 nan 8.290 nan 0.000 0.550 63 L N 0.411 121.571 121.223 -0.105 0.000 2.056 63 L HA -0.044 4.297 4.340 0.002 0.000 0.207 63 L C 3.397 180.222 176.870 -0.074 0.000 1.078 63 L CA 1.046 55.839 54.840 -0.079 0.000 0.749 63 L CB -0.307 41.720 42.059 -0.053 0.000 0.901 63 L HN 0.328 nan 8.230 nan 0.000 0.433 64 A N 0.157 122.936 122.820 -0.067 0.000 1.902 64 A HA -0.204 4.117 4.320 0.002 0.000 0.217 64 A C 2.138 179.682 177.584 -0.066 0.000 1.181 64 A CA 1.542 53.543 52.037 -0.060 0.000 0.623 64 A CB -0.630 18.341 19.000 -0.049 0.000 0.818 64 A HN 0.389 nan 8.150 nan 0.000 0.443 65 I N -1.208 119.308 120.570 -0.089 0.000 2.202 65 I HA -0.245 3.926 4.170 0.002 0.000 0.242 65 I C 2.783 178.844 176.117 -0.093 0.000 1.091 65 I CA 1.337 62.581 61.300 -0.095 0.000 1.368 65 I CB -0.374 37.527 38.000 -0.165 0.000 1.058 65 I HN 0.283 nan 8.210 nan 0.000 0.410 66 R N 0.303 120.738 120.500 -0.108 0.000 2.096 66 R HA -0.125 4.216 4.340 0.002 0.000 0.235 66 R C 2.533 178.794 176.300 -0.065 0.000 1.127 66 R CA 1.633 57.678 56.100 -0.091 0.000 0.968 66 R CB -0.240 30.003 30.300 -0.094 0.000 0.861 66 R HN 0.285 nan 8.270 nan 0.000 0.440 67 S N 0.597 116.262 115.700 -0.059 0.000 2.355 67 S HA -0.071 4.400 4.470 0.002 0.000 0.222 67 S C 1.609 176.185 174.600 -0.040 0.000 1.031 67 S CA 1.057 59.229 58.200 -0.047 0.000 0.993 67 S CB 0.019 63.191 63.200 -0.046 0.000 0.859 67 S HN 0.179 nan 8.310 nan 0.000 0.453 68 K N 1.133 121.509 120.400 -0.040 0.000 2.362 68 K HA 0.165 4.486 4.320 0.002 0.000 0.200 68 K C 1.678 178.263 176.600 -0.026 0.000 1.046 68 K CA 0.590 56.859 56.287 -0.030 0.000 0.952 68 K CB -0.400 32.085 32.500 -0.025 0.000 0.753 68 K HN 0.439 nan 8.250 nan 0.000 0.466 69 I N 0.201 120.752 120.570 -0.033 0.000 2.585 69 I HA -0.110 4.061 4.170 0.002 0.000 0.254 69 I C 2.260 178.361 176.117 -0.027 0.000 1.129 69 I CA 0.523 61.805 61.300 -0.029 0.000 1.455 69 I CB -0.226 37.749 38.000 -0.040 0.000 1.111 69 I HN -0.026 nan 8.210 nan 0.000 0.433 70 A N 1.557 124.358 122.820 -0.032 0.000 1.877 70 A HA -0.258 4.064 4.320 0.002 0.000 0.216 70 A C 1.784 179.354 177.584 -0.023 0.000 1.186 70 A CA 2.222 54.242 52.037 -0.028 0.000 0.620 70 A CB -0.732 18.249 19.000 -0.032 0.000 0.822 70 A HN 0.573 nan 8.150 nan 0.000 0.443 71 D N -1.793 118.594 120.400 -0.023 0.000 2.363 71 D HA 0.255 4.896 4.640 0.002 0.000 0.226 71 D C 1.144 177.434 176.300 -0.016 0.000 1.020 71 D CA 0.994 54.983 54.000 -0.019 0.000 0.892 71 D CB -0.726 40.062 40.800 -0.020 0.000 0.900 71 D HN 0.875 nan 8.370 nan 0.000 0.531 72 G N -0.531 108.259 108.800 -0.016 0.000 2.159 72 G HA2 -0.368 3.594 3.960 0.002 0.000 0.256 72 G HA3 -0.368 3.594 3.960 0.002 0.000 0.256 72 G C 1.309 176.202 174.900 -0.011 0.000 0.977 72 G CA 0.537 45.630 45.100 -0.013 0.000 0.652 72 G HN 0.350 nan 8.290 nan 0.000 0.531 73 S N -1.258 114.436 115.700 -0.011 0.000 2.368 73 S HA 0.252 4.724 4.470 0.002 0.000 0.225 73 S C 1.227 175.825 174.600 -0.003 0.000 1.030 73 S CA 1.665 59.860 58.200 -0.008 0.000 0.999 73 S CB -0.062 63.132 63.200 -0.009 0.000 0.844 73 S HN 1.804 nan 8.310 nan 0.000 0.459 74 V N -2.060 117.853 119.914 -0.002 0.000 3.206 74 V HA 0.622 4.743 4.120 0.002 0.000 0.305 74 V C -1.322 174.774 176.094 0.003 0.000 1.257 74 V CA -1.333 60.971 62.300 0.005 0.000 1.057 74 V CB 2.037 33.870 31.823 0.016 0.000 1.075 74 V HN -0.089 nan 8.190 nan 0.000 0.443 75 K N 0.219 120.626 120.400 0.011 0.000 2.166 75 K HA 0.522 4.843 4.320 0.002 0.000 0.245 75 K C 0.660 177.273 176.600 0.020 0.000 0.967 75 K CA -0.969 55.326 56.287 0.013 0.000 0.863 75 K CB 2.084 34.595 32.500 0.019 0.000 1.107 75 K HN 0.766 nan 8.250 nan 0.000 0.436 76 R N 2.047 122.555 120.500 0.013 0.000 2.103 76 R HA -0.177 4.164 4.340 0.002 0.000 0.242 76 R C 1.545 177.889 176.300 0.073 0.000 1.142 76 R CA 2.093 58.197 56.100 0.006 0.000 0.960 76 R CB -0.208 30.082 30.300 -0.016 0.000 0.858 76 R HN 0.706 nan 8.270 nan 0.000 0.439 77 E N -0.199 120.061 120.200 0.099 0.000 2.409 77 E HA -0.165 4.186 4.350 0.002 0.000 0.198 77 E C 0.300 176.967 176.600 0.110 0.000 1.024 77 E CA 1.124 57.599 56.400 0.125 0.000 0.861 77 E CB -0.157 29.599 29.700 0.092 0.000 0.788 77 E HN 0.447 nan 8.360 nan 0.000 0.521 78 D N 0.495 120.947 120.400 0.086 0.000 2.349 78 D HA 0.103 4.745 4.640 0.002 0.000 0.215 78 D C 0.433 176.807 176.300 0.123 0.000 1.016 78 D CA 0.204 54.255 54.000 0.085 0.000 0.870 78 D CB 0.543 41.374 40.800 0.053 0.000 0.917 78 D HN 0.159 nan 8.370 nan 0.000 0.524 79 I N 0.790 121.438 120.570 0.130 0.000 2.412 79 I HA 0.232 4.404 4.170 0.002 0.000 0.296 79 I C -0.546 175.700 176.117 0.215 0.000 0.987 79 I CA -0.871 60.529 61.300 0.168 0.000 1.180 79 I CB 1.314 39.376 38.000 0.103 0.000 1.340 79 I HN -0.226 nan 8.210 nan 0.000 0.455 80 F N 8.033 128.054 119.950 0.117 0.000 2.325 80 F HA 0.349 4.878 4.527 0.003 0.000 0.369 80 F C -0.834 175.022 175.800 0.094 0.000 1.095 80 F CA -0.654 57.377 58.000 0.051 0.000 1.082 80 F CB 0.578 39.528 39.000 -0.083 0.000 1.289 80 F HN 0.366 nan 8.300 nan 0.000 0.462 81 Y N 5.267 125.447 120.300 -0.200 0.000 2.341 81 Y HA 0.529 5.080 4.550 0.002 0.000 0.337 81 Y C -0.370 175.435 175.900 -0.159 0.000 1.014 81 Y CA -0.463 57.592 58.100 -0.075 0.000 1.111 81 Y CB 1.371 39.778 38.460 -0.088 0.000 1.194 81 Y HN 0.584 nan 8.280 nan 0.000 0.462 82 T N 3.579 117.737 114.554 -0.660 0.000 2.876 82 T HA 0.624 4.975 4.350 0.002 0.000 0.289 82 T C -1.141 173.161 174.700 -0.663 0.000 1.014 82 T CA -0.476 61.320 62.100 -0.506 0.000 0.986 82 T CB 1.547 70.379 68.868 -0.059 0.000 1.021 82 T HN 0.666 nan 8.240 nan 0.000 0.458 83 S N 2.041 117.537 115.700 -0.340 0.000 2.709 83 S HA 0.809 5.280 4.470 0.002 0.000 0.302 83 S C -1.483 173.127 174.600 0.018 0.000 1.127 83 S CA -0.811 57.301 58.200 -0.145 0.000 0.905 83 S CB 1.146 64.357 63.200 0.018 0.000 1.151 83 S HN 0.837 nan 8.310 nan 0.000 0.510 84 K N 1.109 121.500 120.400 -0.016 0.000 2.464 84 K HA 0.444 4.766 4.320 0.002 0.000 0.253 84 K C -1.627 174.944 176.600 -0.049 0.000 0.933 84 K CA -0.784 55.397 56.287 -0.176 0.000 0.801 84 K CB 1.937 34.230 32.500 -0.345 0.000 1.271 84 K HN 0.451 nan 8.250 nan 0.000 0.430 85 L N 3.215 124.241 121.223 -0.328 0.000 2.315 85 L HA 0.231 4.572 4.340 0.002 0.000 0.283 85 L C -0.375 176.651 176.870 0.261 0.000 1.089 85 L CA -0.004 54.792 54.840 -0.073 0.000 0.833 85 L CB 0.219 42.130 42.059 -0.247 0.000 1.170 85 L HN 0.646 nan 8.230 nan 0.000 0.442 86 W N 4.766 126.154 121.300 0.147 0.000 2.150 86 W HA 0.035 4.696 4.660 0.002 0.000 0.341 86 W C 0.811 177.323 176.519 -0.013 0.000 1.276 86 W CA -0.463 56.974 57.345 0.155 0.000 1.238 86 W CB 1.090 30.732 29.460 0.303 0.000 1.128 86 W HN 0.738 nan 8.180 nan 0.000 0.581 87 S N 2.139 117.003 115.700 -1.392 0.000 2.528 87 S HA -0.169 4.302 4.470 0.002 0.000 0.244 87 S C 1.381 175.268 174.600 -1.188 0.000 0.982 87 S CA 1.361 58.602 58.200 -1.598 0.000 0.953 87 S CB -0.146 62.142 63.200 -1.519 0.000 0.754 87 S HN 0.586 nan 8.310 nan 0.000 0.529 88 T N 0.702 114.709 114.554 -0.911 0.000 3.081 88 T HA 0.230 4.581 4.350 0.002 0.000 0.250 88 T C 0.082 174.275 174.700 -0.844 0.000 1.100 88 T CA 0.340 62.004 62.100 -0.727 0.000 1.038 88 T CB -0.146 68.365 68.868 -0.595 0.000 0.962 88 T HN 0.425 nan 8.240 nan 0.000 0.516 89 F N -0.229 119.594 119.950 -0.212 0.000 2.805 89 F HA 0.404 4.932 4.527 0.002 0.000 0.317 89 F C 1.388 177.203 175.800 0.024 0.000 1.146 89 F CA -0.749 57.213 58.000 -0.063 0.000 1.265 89 F CB -0.220 38.765 39.000 -0.024 0.000 0.992 89 F HN 0.273 nan 8.300 nan 0.000 0.511 90 H N -0.135 118.960 119.070 0.042 0.000 2.423 90 H HA 0.060 4.618 4.556 0.003 0.000 0.297 90 H C 0.925 176.290 175.328 0.060 0.000 1.075 90 H CA 0.193 56.267 56.048 0.043 0.000 1.342 90 H CB 0.239 29.997 29.762 -0.007 0.000 1.395 90 H HN 0.042 nan 8.280 nan 0.000 0.530 91 R N 2.332 122.932 120.500 0.167 0.000 2.502 91 R HA -0.065 4.277 4.340 0.002 0.000 0.292 91 R C -1.681 174.690 176.300 0.119 0.000 0.998 91 R CA -0.985 55.184 56.100 0.114 0.000 1.056 91 R CB 0.093 30.439 30.300 0.076 0.000 0.939 91 R HN 0.304 nan 8.270 nan 0.000 0.411 92 P HA -0.292 nan 4.420 nan 0.000 0.218 92 P C 0.974 178.320 177.300 0.077 0.000 1.154 92 P CA 1.606 64.755 63.100 0.082 0.000 0.872 92 P CB 0.050 31.788 31.700 0.063 0.000 0.790 93 E N -0.438 119.805 120.200 0.073 0.000 2.268 93 E HA -0.135 4.217 4.350 0.002 0.000 0.195 93 E C 1.493 178.145 176.600 0.087 0.000 0.995 93 E CA 0.971 57.410 56.400 0.066 0.000 0.836 93 E CB -0.841 28.893 29.700 0.057 0.000 0.763 93 E HN 0.211 nan 8.360 nan 0.000 0.491 94 L N 0.911 122.208 121.223 0.124 0.000 2.592 94 L HA 0.082 4.423 4.340 0.002 0.000 0.227 94 L C 2.056 179.033 176.870 0.179 0.000 1.127 94 L CA 0.212 55.163 54.840 0.187 0.000 0.884 94 L CB 0.189 42.411 42.059 0.272 0.000 1.065 94 L HN -0.049 nan 8.230 nan 0.000 0.457 95 V N -0.705 119.292 119.914 0.138 0.000 2.239 95 V HA -0.202 3.920 4.120 0.002 0.000 0.242 95 V C 2.652 178.802 176.094 0.092 0.000 1.038 95 V CA 1.480 63.862 62.300 0.137 0.000 1.002 95 V CB -0.428 31.467 31.823 0.119 0.000 0.641 95 V HN 0.360 nan 8.190 nan 0.000 0.449 96 R N 0.105 120.633 120.500 0.047 0.000 2.083 96 R HA -0.149 4.193 4.340 0.002 0.000 0.237 96 R C 0.037 176.317 176.300 -0.034 0.000 1.137 96 R CA 2.064 58.162 56.100 -0.004 0.000 0.951 96 R CB -1.377 28.918 30.300 -0.009 0.000 0.851 96 R HN 0.444 nan 8.270 nan 0.000 0.434 97 P HA -0.124 nan 4.420 nan 0.000 0.216 97 P C 0.772 178.010 177.300 -0.103 0.000 1.150 97 P CA 1.836 64.914 63.100 -0.037 0.000 0.837 97 P CB -0.050 31.652 31.700 0.004 0.000 0.786 98 A N -0.624 122.106 122.820 -0.151 0.000 1.902 98 A HA -0.171 4.151 4.320 0.002 0.000 0.217 98 A C 2.113 179.579 177.584 -0.197 0.000 1.181 98 A CA 1.507 53.348 52.037 -0.328 0.000 0.623 98 A CB -1.625 17.081 19.000 -0.490 0.000 0.818 98 A HN 0.183 nan 8.150 nan 0.000 0.443 99 L N 0.036 121.161 121.223 -0.163 0.000 2.093 99 L HA -0.063 4.278 4.340 0.002 0.000 0.208 99 L C 1.998 178.710 176.870 -0.264 0.000 1.085 99 L CA 2.286 56.889 54.840 -0.394 0.000 0.755 99 L CB -0.710 40.972 42.059 -0.628 0.000 0.904 99 L HN 0.498 nan 8.230 nan 0.000 0.435 100 E N -0.634 119.463 120.200 -0.171 0.000 2.150 100 E HA -0.231 4.120 4.350 0.002 0.000 0.193 100 E C 1.770 178.314 176.600 -0.093 0.000 0.985 100 E CA 1.103 57.432 56.400 -0.118 0.000 0.814 100 E CB -0.155 29.496 29.700 -0.081 0.000 0.752 100 E HN 0.555 nan 8.360 nan 0.000 0.466 101 N N 0.026 118.669 118.700 -0.095 0.000 2.270 101 N HA -0.069 4.672 4.740 0.002 0.000 0.181 101 N C 1.628 177.114 175.510 -0.039 0.000 1.016 101 N CA 0.996 54.010 53.050 -0.061 0.000 0.870 101 N CB 0.075 38.521 38.487 -0.068 0.000 0.979 101 N HN -0.125 nan 8.380 nan 0.000 0.431 102 S N -0.127 115.539 115.700 -0.058 0.000 2.368 102 S HA 0.005 4.477 4.470 0.002 0.000 0.224 102 S C 1.541 176.130 174.600 -0.019 0.000 1.029 102 S CA 0.430 58.626 58.200 -0.007 0.000 0.988 102 S CB -0.207 62.983 63.200 -0.017 0.000 0.838 102 S HN 0.226 nan 8.310 nan 0.000 0.462 103 L N 2.141 123.320 121.223 -0.072 0.000 2.056 103 L HA 0.017 4.358 4.340 0.002 0.000 0.207 103 L C 2.334 179.161 176.870 -0.071 0.000 1.078 103 L CA 1.665 56.457 54.840 -0.079 0.000 0.749 103 L CB -0.897 41.101 42.059 -0.102 0.000 0.901 103 L HN 0.215 nan 8.230 nan 0.000 0.433 104 K N -0.043 120.323 120.400 -0.057 0.000 2.057 104 K HA -0.186 4.135 4.320 0.002 0.000 0.207 104 K C 2.055 178.632 176.600 -0.039 0.000 1.049 104 K CA 1.255 57.514 56.287 -0.046 0.000 0.931 104 K CB 0.092 32.572 32.500 -0.034 0.000 0.714 104 K HN 0.278 nan 8.250 nan 0.000 0.440 105 K N -0.165 120.220 120.400 -0.024 0.000 2.057 105 K HA -0.110 4.211 4.320 0.002 0.000 0.207 105 K C 1.959 178.538 176.600 -0.036 0.000 1.049 105 K CA 1.417 57.696 56.287 -0.014 0.000 0.931 105 K CB -0.082 32.426 32.500 0.014 0.000 0.714 105 K HN 0.168 nan 8.250 nan 0.000 0.440 106 A N 0.559 123.345 122.820 -0.057 0.000 2.218 106 A HA -0.038 4.283 4.320 0.002 0.000 0.209 106 A C 0.155 177.648 177.584 -0.151 0.000 1.168 106 A CA 0.154 52.117 52.037 -0.123 0.000 0.804 106 A CB 0.142 19.024 19.000 -0.197 0.000 0.834 106 A HN 0.285 nan 8.150 nan 0.000 0.482 107 Q N -1.586 118.147 119.800 -0.113 0.000 2.468 107 Q HA -0.179 4.163 4.340 0.002 0.000 0.289 107 Q C -0.944 174.967 176.000 -0.149 0.000 1.299 107 Q CA 0.605 56.342 55.803 -0.110 0.000 0.838 107 Q CB -1.879 26.802 28.738 -0.095 0.000 1.195 107 Q HN 0.415 nan 8.270 nan 0.000 0.456 108 L N 0.403 121.521 121.223 -0.176 0.000 2.334 108 L HA 0.343 4.685 4.340 0.002 0.000 0.273 108 L C 1.357 178.114 176.870 -0.189 0.000 1.013 108 L CA -0.008 54.689 54.840 -0.238 0.000 0.816 108 L CB 1.465 43.335 42.059 -0.316 0.000 1.278 108 L HN -0.077 nan 8.230 nan 0.000 0.431 109 D N 1.024 121.299 120.400 -0.208 0.000 2.249 109 D HA -0.014 4.628 4.640 0.002 0.000 0.205 109 D C -0.323 175.974 176.300 -0.005 0.000 0.962 109 D CA 1.377 55.330 54.000 -0.079 0.000 0.860 109 D CB 0.322 41.126 40.800 0.006 0.000 0.955 109 D HN 0.526 nan 8.370 nan 0.000 0.505 110 Y N -2.649 117.598 120.300 -0.088 0.000 2.609 110 Y HA 0.564 5.116 4.550 0.002 0.000 0.336 110 Y C -1.279 174.566 175.900 -0.091 0.000 1.129 110 Y CA -1.357 56.678 58.100 -0.109 0.000 1.040 110 Y CB 0.935 39.324 38.460 -0.118 0.000 1.310 110 Y HN -0.371 nan 8.280 nan 0.000 0.460 111 V N 2.470 122.442 119.914 0.097 0.000 2.630 111 V HA 0.185 4.306 4.120 0.002 0.000 0.305 111 V C 0.044 176.163 176.094 0.042 0.000 1.046 111 V CA -0.425 61.900 62.300 0.041 0.000 0.934 111 V CB 1.780 33.563 31.823 -0.066 0.000 1.003 111 V HN 1.044 nan 8.190 nan 0.000 0.451 112 D N 1.811 122.104 120.400 -0.177 0.000 2.234 112 D HA 0.045 4.686 4.640 0.002 0.000 0.205 112 D C 0.039 176.003 176.300 -0.559 0.000 0.962 112 D CA 1.139 54.830 54.000 -0.515 0.000 0.855 112 D CB 0.747 40.833 40.800 -1.190 0.000 0.951 112 D HN 0.199 nan 8.370 nan 0.000 0.500 113 L N 0.033 121.014 121.223 -0.404 0.000 2.505 113 L HA 0.318 4.660 4.340 0.002 0.000 0.266 113 L C -2.042 174.833 176.870 0.008 0.000 0.954 113 L CA -0.859 53.899 54.840 -0.137 0.000 0.852 113 L CB 2.148 44.221 42.059 0.023 0.000 1.282 113 L HN -0.257 nan 8.230 nan 0.000 0.403 114 Y N 5.219 125.452 120.300 -0.112 0.000 2.350 114 Y HA 0.780 5.331 4.550 0.002 0.000 0.338 114 Y C -1.370 174.505 175.900 -0.042 0.000 0.961 114 Y CA -1.225 56.817 58.100 -0.096 0.000 1.100 114 Y CB 1.462 39.859 38.460 -0.104 0.000 1.179 114 Y HN 0.586 nan 8.280 nan 0.000 0.454 115 L N 6.107 127.176 121.223 -0.257 0.000 2.333 115 L HA 0.575 4.917 4.340 0.002 0.000 0.269 115 L C -0.551 176.152 176.870 -0.279 0.000 1.010 115 L CA -1.133 53.585 54.840 -0.203 0.000 0.818 115 L CB 2.387 44.373 42.059 -0.121 0.000 1.306 115 L HN 0.461 nan 8.230 nan 0.000 0.430 116 I N 1.199 121.698 120.570 -0.119 0.000 2.363 116 I HA 0.012 4.183 4.170 0.002 0.000 0.292 116 I C 1.271 177.445 176.117 0.094 0.000 1.075 116 I CA 0.069 61.371 61.300 0.004 0.000 1.333 116 I CB 0.604 38.638 38.000 0.057 0.000 1.415 116 I HN 0.713 nan 8.210 nan 0.000 0.502 117 H N 3.864 122.970 119.070 0.059 0.000 2.390 117 H HA -0.124 4.433 4.556 0.002 0.000 0.298 117 H C 0.890 176.290 175.328 0.120 0.000 1.106 117 H CA 1.276 57.386 56.048 0.102 0.000 1.297 117 H CB 0.463 30.368 29.762 0.239 0.000 1.375 117 H HN 0.602 nan 8.280 nan 0.000 0.509 118 S N -1.948 113.927 115.700 0.293 0.000 2.552 118 S HA 0.173 4.645 4.470 0.002 0.000 0.272 118 S C -2.436 172.259 174.600 0.159 0.000 1.150 118 S CA -1.098 57.197 58.200 0.159 0.000 0.849 118 S CB 1.926 65.066 63.200 -0.100 0.000 1.113 118 S HN 0.011 nan 8.310 nan 0.000 0.458 119 P HA 0.163 nan 4.420 nan 0.000 0.245 119 P C 0.234 177.356 177.300 -0.297 0.000 1.206 119 P CA 0.341 63.222 63.100 -0.364 0.000 0.781 119 P CB -0.090 31.056 31.700 -0.924 0.000 0.994 120 M N 0.602 119.965 119.600 -0.395 0.000 2.974 120 M HA 0.149 4.631 4.480 0.002 0.000 0.301 120 M C 0.071 176.128 176.300 -0.405 0.000 1.409 120 M CA 0.017 54.811 55.300 -0.842 0.000 1.515 120 M CB -0.248 31.659 32.600 -1.156 0.000 1.163 120 M HN -0.189 nan 8.290 nan 0.000 0.520 121 S N 3.142 118.877 115.700 0.057 0.000 2.563 121 S HA 0.350 4.821 4.470 0.002 0.000 0.284 121 S C 0.086 174.726 174.600 0.067 0.000 1.331 121 S CA -0.065 58.209 58.200 0.123 0.000 1.047 121 S CB 0.643 64.041 63.200 0.329 0.000 0.859 121 S HN 0.522 nan 8.310 nan 0.000 0.514 122 L N 1.218 122.354 121.223 -0.145 0.000 2.309 122 L HA 0.535 4.877 4.340 0.002 0.000 0.261 122 L C -0.128 176.704 176.870 -0.064 0.000 1.021 122 L CA -1.422 53.402 54.840 -0.025 0.000 0.823 122 L CB 1.137 43.130 42.059 -0.109 0.000 1.366 122 L HN 0.371 nan 8.230 nan 0.000 0.423 123 K N 3.207 123.606 120.400 -0.001 0.000 2.453 123 K HA 0.090 4.412 4.320 0.002 0.000 0.280 123 K C -2.305 174.234 176.600 -0.102 0.000 1.045 123 K CA -0.910 55.358 56.287 -0.031 0.000 1.059 123 K CB 0.185 32.682 32.500 -0.005 0.000 0.901 123 K HN 0.102 nan 8.250 nan 0.000 0.475 124 P HA 0.224 nan 4.420 nan 0.000 0.268 124 P C -0.043 177.169 177.300 -0.147 0.000 1.205 124 P CA -0.033 62.943 63.100 -0.207 0.000 0.771 124 P CB 1.143 32.760 31.700 -0.140 0.000 0.858 125 G N 2.477 111.159 108.800 -0.196 0.000 2.351 125 G HA2 0.041 4.003 3.960 0.002 0.000 0.279 125 G HA3 0.041 4.003 3.960 0.002 0.000 0.279 125 G C 0.082 174.971 174.900 -0.018 0.000 1.297 125 G CA -0.425 44.634 45.100 -0.069 0.000 0.886 125 G HN 0.308 nan 8.290 nan 0.000 0.493 126 E N 0.442 120.672 120.200 0.050 0.000 2.046 126 E HA 0.169 4.520 4.350 0.002 0.000 0.190 126 E C 0.775 177.453 176.600 0.131 0.000 0.982 126 E CA 0.919 57.384 56.400 0.108 0.000 0.800 126 E CB -0.038 29.717 29.700 0.091 0.000 0.756 126 E HN 0.446 nan 8.360 nan 0.000 0.449 127 E N 0.338 120.598 120.200 0.100 0.000 2.392 127 E HA 0.005 4.357 4.350 0.002 0.000 0.264 127 E C 0.526 177.232 176.600 0.177 0.000 1.024 127 E CA -0.126 56.347 56.400 0.123 0.000 0.903 127 E CB 0.584 30.343 29.700 0.099 0.000 0.963 127 E HN -0.007 nan 8.360 nan 0.000 0.432 128 L N 1.251 122.602 121.223 0.213 0.000 2.131 128 L HA 0.019 4.361 4.340 0.002 0.000 0.206 128 L C 0.511 177.655 176.870 0.458 0.000 1.087 128 L CA 1.483 56.526 54.840 0.337 0.000 0.767 128 L CB 0.060 42.169 42.059 0.083 0.000 0.917 128 L HN 0.284 nan 8.230 nan 0.000 0.441 129 S N 0.956 116.828 115.700 0.287 0.000 2.150 129 S HA 0.324 4.795 4.470 0.002 0.000 0.171 129 S C -2.451 172.262 174.600 0.188 0.000 1.620 129 S CA -1.048 57.322 58.200 0.283 0.000 1.190 129 S CB 0.710 64.085 63.200 0.293 0.000 1.102 129 S HN 0.051 nan 8.310 nan 0.000 0.464 130 P HA 0.118 nan 4.420 nan 0.000 0.264 130 P C -0.206 177.135 177.300 0.068 0.000 1.193 130 P CA 0.169 63.320 63.100 0.086 0.000 0.763 130 P CB 0.492 32.224 31.700 0.053 0.000 0.810 131 T N -0.515 114.065 114.554 0.044 0.000 2.861 131 T HA 0.421 4.772 4.350 0.002 0.000 0.287 131 T C -0.067 174.628 174.700 -0.007 0.000 1.003 131 T CA -0.893 61.215 62.100 0.013 0.000 0.977 131 T CB 1.278 70.161 68.868 0.026 0.000 0.996 131 T HN 0.335 nan 8.240 nan 0.000 0.448 132 D N 2.008 122.387 120.400 -0.035 0.000 2.314 132 D HA 0.013 4.655 4.640 0.002 0.000 0.252 132 D C 1.452 177.739 176.300 -0.023 0.000 1.295 132 D CA -0.329 53.650 54.000 -0.035 0.000 0.995 132 D CB 0.373 41.139 40.800 -0.057 0.000 1.125 132 D HN 0.740 nan 8.370 nan 0.000 0.537 133 E N -0.083 120.104 120.200 -0.021 0.000 2.333 133 E HA -0.240 4.111 4.350 0.002 0.000 0.198 133 E C 0.334 176.924 176.600 -0.017 0.000 1.007 133 E CA 0.965 57.356 56.400 -0.014 0.000 0.845 133 E CB -0.721 28.971 29.700 -0.013 0.000 0.766 133 E HN 0.539 nan 8.360 nan 0.000 0.507 134 N N 0.293 118.977 118.700 -0.027 0.000 2.322 134 N HA 0.170 4.912 4.740 0.002 0.000 0.194 134 N C 0.566 176.059 175.510 -0.028 0.000 1.126 134 N CA 0.474 53.506 53.050 -0.029 0.000 0.845 134 N CB 0.876 39.339 38.487 -0.039 0.000 0.976 134 N HN 0.345 nan 8.380 nan 0.000 0.475 135 G N 1.557 110.343 108.800 -0.022 0.000 2.176 135 G HA2 -0.333 3.628 3.960 0.002 0.000 0.252 135 G HA3 -0.333 3.628 3.960 0.002 0.000 0.252 135 G C -0.141 174.743 174.900 -0.027 0.000 1.024 135 G CA 0.603 45.695 45.100 -0.013 0.000 0.755 135 G HN 0.486 nan 8.290 nan 0.000 0.507 136 K N -0.309 120.058 120.400 -0.056 0.000 2.244 136 K HA 0.712 5.034 4.320 0.002 0.000 0.260 136 K C 0.232 176.764 176.600 -0.114 0.000 0.951 136 K CA -0.955 55.273 56.287 -0.099 0.000 0.826 136 K CB 2.195 34.609 32.500 -0.143 0.000 1.108 136 K HN 0.312 nan 8.250 nan 0.000 0.433 137 V N 4.853 124.710 119.914 -0.095 0.000 2.557 137 V HA 0.019 4.140 4.120 0.002 0.000 0.301 137 V C 0.486 176.442 176.094 -0.229 0.000 1.026 137 V CA 0.082 62.369 62.300 -0.023 0.000 1.137 137 V CB -0.526 31.425 31.823 0.213 0.000 0.917 137 V HN 0.692 nan 8.190 nan 0.000 0.484 138 I N 6.050 126.560 120.570 -0.099 0.000 2.352 138 I HA 0.336 4.508 4.170 0.002 0.000 0.290 138 I C 0.248 176.395 176.117 0.051 0.000 1.036 138 I CA 0.228 61.445 61.300 -0.138 0.000 1.336 138 I CB 0.267 38.236 38.000 -0.051 0.000 1.407 138 I HN 0.454 nan 8.210 nan 0.000 0.497 139 F N 3.865 123.832 119.950 0.028 0.000 2.368 139 F HA 0.375 4.903 4.527 0.002 0.000 0.315 139 F C 0.359 176.142 175.800 -0.029 0.000 1.145 139 F CA -0.620 57.387 58.000 0.011 0.000 1.095 139 F CB 0.942 39.859 39.000 -0.138 0.000 1.286 139 F HN 0.404 nan 8.300 nan 0.000 0.530 140 D N 0.032 120.550 120.400 0.196 0.000 2.661 140 D HA 0.366 5.007 4.640 0.002 0.000 0.228 140 D C -1.397 174.940 176.300 0.062 0.000 1.183 140 D CA -0.440 53.614 54.000 0.089 0.000 0.844 140 D CB 1.752 42.587 40.800 0.057 0.000 1.555 140 D HN 0.111 nan 8.370 nan 0.000 0.453 141 I N 2.973 123.564 120.570 0.036 0.000 2.307 141 I HA 0.381 4.552 4.170 0.002 0.000 0.289 141 I C -0.486 175.652 176.117 0.036 0.000 1.021 141 I CA -0.701 60.612 61.300 0.022 0.000 1.224 141 I CB 0.573 38.577 38.000 0.006 0.000 1.376 141 I HN 0.173 nan 8.210 nan 0.000 0.470 142 V N 4.601 124.542 119.914 0.046 0.000 2.686 142 V HA 0.243 4.364 4.120 0.002 0.000 0.306 142 V C -0.261 175.844 176.094 0.020 0.000 1.065 142 V CA -0.869 61.459 62.300 0.046 0.000 0.894 142 V CB 2.626 34.501 31.823 0.086 0.000 1.004 142 V HN 0.630 nan 8.190 nan 0.000 0.424 143 D N 3.542 123.955 120.400 0.021 0.000 2.342 143 D HA 0.158 4.799 4.640 0.002 0.000 0.260 143 D C 1.023 177.335 176.300 0.021 0.000 1.278 143 D CA 0.167 54.176 54.000 0.014 0.000 0.910 143 D CB 0.960 41.775 40.800 0.024 0.000 1.079 143 D HN 0.504 nan 8.370 nan 0.000 0.496 144 L N 2.935 124.156 121.223 -0.004 0.000 2.353 144 L HA -0.179 4.162 4.340 0.002 0.000 0.220 144 L C 2.218 179.155 176.870 0.111 0.000 1.133 144 L CA 0.369 55.217 54.840 0.013 0.000 0.798 144 L CB -0.152 41.894 42.059 -0.021 0.000 0.922 144 L HN 0.547 nan 8.230 nan 0.000 0.445 145 C N -0.660 118.697 119.300 0.096 0.000 2.446 145 C HA -0.113 4.349 4.460 0.002 0.000 0.279 145 C C 2.997 178.089 174.990 0.170 0.000 1.366 145 C CA 1.351 60.456 59.018 0.146 0.000 1.763 145 C CB -0.848 26.944 27.740 0.087 0.000 1.929 145 C HN 0.677 nan 8.230 nan 0.000 0.509 146 T N -2.042 112.580 114.554 0.113 0.000 2.896 146 T HA -0.120 4.231 4.350 0.002 0.000 0.263 146 T C 1.598 176.362 174.700 0.107 0.000 1.050 146 T CA 2.092 64.249 62.100 0.095 0.000 1.140 146 T CB -0.772 68.136 68.868 0.067 0.000 0.877 146 T HN 0.423 nan 8.240 nan 0.000 0.457 147 T N 0.506 115.130 114.554 0.117 0.000 2.720 147 T HA -0.098 4.254 4.350 0.002 0.000 0.268 147 T C 1.407 176.197 174.700 0.150 0.000 1.037 147 T CA 1.260 63.431 62.100 0.118 0.000 1.144 147 T CB -0.591 68.324 68.868 0.079 0.000 0.864 147 T HN 0.556 nan 8.240 nan 0.000 0.444 148 W N 1.929 123.241 121.300 0.019 0.000 2.358 148 W HA -0.111 4.551 4.660 0.003 0.000 0.303 148 W C 1.923 178.473 176.519 0.051 0.000 1.208 148 W CA 1.157 58.519 57.345 0.028 0.000 1.274 148 W CB -0.118 29.358 29.460 0.027 0.000 1.138 148 W HN 0.420 nan 8.180 nan 0.000 0.515 149 E N 0.232 120.479 120.200 0.078 0.000 2.118 149 E HA -0.198 4.154 4.350 0.002 0.000 0.195 149 E C 2.334 178.891 176.600 -0.072 0.000 0.992 149 E CA 1.446 57.843 56.400 -0.005 0.000 0.804 149 E CB -0.369 29.365 29.700 0.057 0.000 0.741 149 E HN 0.220 nan 8.360 nan 0.000 0.458 150 A N 0.745 123.541 122.820 -0.041 0.000 1.969 150 A HA -0.132 4.189 4.320 0.002 0.000 0.218 150 A C 2.083 179.613 177.584 -0.090 0.000 1.169 150 A CA 0.943 52.961 52.037 -0.032 0.000 0.635 150 A CB -0.184 18.828 19.000 0.021 0.000 0.810 150 A HN 0.122 nan 8.150 nan 0.000 0.445 151 M N -0.486 118.987 119.600 -0.211 0.000 2.200 151 M HA -0.097 4.385 4.480 0.002 0.000 0.265 151 M C 1.796 177.873 176.300 -0.372 0.000 1.066 151 M CA 1.291 56.395 55.300 -0.327 0.000 1.127 151 M CB -1.169 31.045 32.600 -0.643 0.000 1.379 151 M HN 0.525 nan 8.290 nan 0.000 0.420 152 E N 0.677 120.633 120.200 -0.407 0.000 2.150 152 E HA -0.190 4.161 4.350 0.002 0.000 0.193 152 E C 2.020 178.619 176.600 -0.001 0.000 0.985 152 E CA 1.046 57.373 56.400 -0.122 0.000 0.814 152 E CB -0.141 29.544 29.700 -0.025 0.000 0.752 152 E HN 0.527 nan 8.360 nan 0.000 0.466 153 K N 0.856 121.228 120.400 -0.047 0.000 2.057 153 K HA -0.138 4.184 4.320 0.002 0.000 0.207 153 K C 2.110 178.693 176.600 -0.029 0.000 1.049 153 K CA 1.592 57.870 56.287 -0.015 0.000 0.931 153 K CB -0.458 32.031 32.500 -0.018 0.000 0.714 153 K HN 0.119 nan 8.250 nan 0.000 0.440 154 C N 1.655 120.920 119.300 -0.059 0.000 2.429 154 C HA -0.034 4.427 4.460 0.002 0.000 0.277 154 C C 2.772 177.707 174.990 -0.092 0.000 1.262 154 C CA 1.112 60.087 59.018 -0.071 0.000 1.733 154 C CB -0.726 26.974 27.740 -0.065 0.000 2.010 154 C HN 0.629 nan 8.230 nan 0.000 0.483 155 K N 0.670 120.995 120.400 -0.126 0.000 2.097 155 K HA -0.151 4.171 4.320 0.002 0.000 0.205 155 K C 1.449 177.981 176.600 -0.113 0.000 1.050 155 K CA 1.557 57.733 56.287 -0.186 0.000 0.938 155 K CB -0.186 32.081 32.500 -0.388 0.000 0.718 155 K HN 0.386 nan 8.250 nan 0.000 0.442 156 D N 0.310 120.701 120.400 -0.015 0.000 2.178 156 D HA -0.088 4.553 4.640 0.002 0.000 0.202 156 D C 1.583 177.882 176.300 -0.003 0.000 0.974 156 D CA 1.151 55.175 54.000 0.039 0.000 0.841 156 D CB 0.016 40.867 40.800 0.086 0.000 0.953 156 D HN 0.346 nan 8.370 nan 0.000 0.478 157 A N -0.259 122.547 122.820 -0.023 0.000 2.168 157 A HA 0.291 4.613 4.320 0.002 0.000 0.215 157 A C 1.879 179.439 177.584 -0.040 0.000 1.152 157 A CA 1.496 53.516 52.037 -0.028 0.000 0.716 157 A CB -0.202 18.779 19.000 -0.033 0.000 0.794 157 A HN 0.285 nan 8.150 nan 0.000 0.465 158 G N -1.246 107.518 108.800 -0.060 0.000 2.176 158 G HA2 -0.281 3.680 3.960 0.002 0.000 0.253 158 G HA3 -0.281 3.680 3.960 0.002 0.000 0.253 158 G C 0.875 175.735 174.900 -0.067 0.000 0.979 158 G CA 0.445 45.499 45.100 -0.077 0.000 0.641 158 G HN 0.449 nan 8.290 nan 0.000 0.530 159 L N -0.070 121.113 121.223 -0.067 0.000 2.201 159 L HA 0.364 4.705 4.340 0.002 0.000 0.212 159 L C 1.612 178.433 176.870 -0.082 0.000 1.105 159 L CA 1.415 56.213 54.840 -0.070 0.000 0.775 159 L CB -0.305 41.683 42.059 -0.118 0.000 0.913 159 L HN 0.630 nan 8.230 nan 0.000 0.440 160 A N -0.838 121.914 122.820 -0.113 0.000 2.353 160 A HA 0.409 4.730 4.320 0.002 0.000 0.299 160 A C 0.523 178.003 177.584 -0.174 0.000 1.089 160 A CA -0.697 51.267 52.037 -0.122 0.000 0.736 160 A CB 1.210 20.150 19.000 -0.101 0.000 1.195 160 A HN -0.139 nan 8.150 nan 0.000 0.447 161 K N 0.748 121.003 120.400 -0.242 0.000 2.057 161 K HA 0.046 4.368 4.320 0.002 0.000 0.206 161 K C 0.314 176.762 176.600 -0.254 0.000 1.050 161 K CA 1.259 57.311 56.287 -0.392 0.000 0.935 161 K CB -0.050 32.020 32.500 -0.718 0.000 0.715 161 K HN 0.601 nan 8.250 nan 0.000 0.439 162 S N -0.121 115.469 115.700 -0.183 0.000 2.595 162 S HA 0.605 5.077 4.470 0.002 0.000 0.281 162 S C -0.381 174.197 174.600 -0.038 0.000 1.117 162 S CA -0.950 57.217 58.200 -0.056 0.000 0.873 162 S CB 2.160 65.398 63.200 0.063 0.000 1.108 162 S HN 0.245 nan 8.310 nan 0.000 0.477 163 I N -1.062 119.506 120.570 -0.003 0.000 2.689 163 I HA 1.032 5.203 4.170 0.002 0.000 0.299 163 I C 0.043 176.310 176.117 0.251 0.000 1.059 163 I CA -0.796 60.525 61.300 0.034 0.000 1.055 163 I CB 1.919 39.788 38.000 -0.219 0.000 1.243 163 I HN 0.759 nan 8.210 nan 0.000 0.425 164 G N 3.079 112.037 108.800 0.263 0.000 2.782 164 G HA2 0.727 4.689 3.960 0.002 0.000 0.304 164 G HA3 0.727 4.689 3.960 0.002 0.000 0.304 164 G C -1.083 173.871 174.900 0.090 0.000 1.315 164 G CA -0.199 45.034 45.100 0.221 0.000 0.791 164 G HN 1.088 nan 8.290 nan 0.000 0.519 165 V N -3.167 116.645 119.914 -0.168 0.000 3.167 165 V HA 0.965 5.086 4.120 0.002 0.000 0.310 165 V C -0.407 175.532 176.094 -0.258 0.000 1.207 165 V CA -0.489 61.556 62.300 -0.424 0.000 1.059 165 V CB 1.374 32.448 31.823 -1.248 0.000 1.079 165 V HN 1.495 nan 8.190 nan 0.000 0.446 166 S N 0.807 116.397 115.700 -0.183 0.000 2.536 166 S HA 0.549 5.020 4.470 0.002 0.000 0.271 166 S C -0.223 174.522 174.600 0.242 0.000 1.134 166 S CA 0.034 58.270 58.200 0.060 0.000 0.897 166 S CB 1.081 64.330 63.200 0.083 0.000 1.094 166 S HN 1.375 nan 8.310 nan 0.000 0.473 167 N N 0.965 119.805 118.700 0.234 0.000 2.741 167 N HA -0.154 4.587 4.740 0.002 0.000 0.250 167 N C -0.896 174.710 175.510 0.161 0.000 1.115 167 N CA 1.025 54.178 53.050 0.171 0.000 0.724 167 N CB -1.751 36.818 38.487 0.136 0.000 1.090 167 N HN 0.626 nan 8.380 nan 0.000 0.558 168 F N 1.082 120.968 119.950 -0.107 0.000 2.379 168 F HA 0.287 4.816 4.527 0.002 0.000 0.332 168 F C 1.364 177.070 175.800 -0.157 0.000 1.096 168 F CA -1.061 56.852 58.000 -0.145 0.000 1.105 168 F CB 0.895 39.819 39.000 -0.127 0.000 1.189 168 F HN 0.031 nan 8.300 nan 0.000 0.515 169 N N 2.056 120.688 118.700 -0.113 0.000 2.491 169 N HA 0.235 4.977 4.740 0.002 0.000 0.279 169 N C 0.869 176.227 175.510 -0.253 0.000 1.236 169 N CA -0.867 52.081 53.050 -0.171 0.000 0.982 169 N CB 0.309 38.661 38.487 -0.224 0.000 1.194 169 N HN 0.625 nan 8.380 nan 0.000 0.582 170 R N -0.079 120.138 120.500 -0.471 0.000 2.096 170 R HA -0.175 4.167 4.340 0.002 0.000 0.240 170 R C 1.759 177.731 176.300 -0.546 0.000 1.139 170 R CA 1.235 56.849 56.100 -0.810 0.000 0.952 170 R CB -0.364 29.178 30.300 -1.263 0.000 0.854 170 R HN 0.688 nan 8.270 nan 0.000 0.436 171 R N 0.698 120.953 120.500 -0.408 0.000 2.083 171 R HA -0.177 4.165 4.340 0.002 0.000 0.237 171 R C 2.236 178.418 176.300 -0.198 0.000 1.137 171 R CA 2.343 58.282 56.100 -0.269 0.000 0.951 171 R CB -0.263 29.898 30.300 -0.231 0.000 0.851 171 R HN 0.520 nan 8.270 nan 0.000 0.434 172 Q N 0.088 119.757 119.800 -0.217 0.000 2.167 172 Q HA -0.063 4.278 4.340 0.002 0.000 0.202 172 Q C 2.241 178.253 176.000 0.020 0.000 0.970 172 Q CA 1.177 56.860 55.803 -0.200 0.000 0.855 172 Q CB 0.045 28.483 28.738 -0.501 0.000 0.911 172 Q HN 0.375 nan 8.270 nan 0.000 0.438 173 L N 0.191 121.445 121.223 0.050 0.000 2.056 173 L HA -0.182 4.160 4.340 0.002 0.000 0.207 173 L C 2.113 179.023 176.870 0.066 0.000 1.078 173 L CA 1.201 56.109 54.840 0.113 0.000 0.749 173 L CB -0.246 41.932 42.059 0.199 0.000 0.901 173 L HN 0.262 nan 8.230 nan 0.000 0.433 174 E N -0.265 119.963 120.200 0.048 0.000 2.110 174 E HA -0.295 4.057 4.350 0.002 0.000 0.193 174 E C 2.164 178.764 176.600 -0.001 0.000 0.988 174 E CA 1.358 57.795 56.400 0.062 0.000 0.804 174 E CB -0.082 29.631 29.700 0.023 0.000 0.745 174 E HN 0.364 nan 8.360 nan 0.000 0.458 175 M N 0.479 120.061 119.600 -0.031 0.000 2.073 175 M HA -0.227 4.254 4.480 0.002 0.000 0.258 175 M C 1.747 178.021 176.300 -0.044 0.000 1.070 175 M CA 1.580 56.856 55.300 -0.039 0.000 1.103 175 M CB 0.014 32.581 32.600 -0.055 0.000 1.321 175 M HN 0.101 nan 8.290 nan 0.000 0.405 176 I N 0.654 121.177 120.570 -0.078 0.000 2.202 176 I HA -0.242 3.930 4.170 0.002 0.000 0.242 176 I C 2.371 178.393 176.117 -0.159 0.000 1.091 176 I CA 1.423 62.609 61.300 -0.190 0.000 1.368 176 I CB -1.468 36.262 38.000 -0.451 0.000 1.058 176 I HN 0.430 nan 8.210 nan 0.000 0.410 177 L N 0.600 121.755 121.223 -0.113 0.000 2.191 177 L HA -0.181 4.161 4.340 0.002 0.000 0.212 177 L C 1.531 178.385 176.870 -0.027 0.000 1.103 177 L CA 1.031 55.833 54.840 -0.064 0.000 0.769 177 L CB -0.551 41.494 42.059 -0.023 0.000 0.908 177 L HN 0.290 nan 8.230 nan 0.000 0.438 178 N N -0.229 118.461 118.700 -0.017 0.000 2.322 178 N HA 0.005 4.746 4.740 0.002 0.000 0.194 178 N C 0.355 175.863 175.510 -0.003 0.000 1.126 178 N CA 0.238 53.285 53.050 -0.005 0.000 0.845 178 N CB 0.155 38.642 38.487 -0.001 0.000 0.976 178 N HN 0.230 nan 8.380 nan 0.000 0.475 179 K N 2.303 122.701 120.400 -0.003 0.000 2.451 179 K HA 0.078 4.400 4.320 0.002 0.000 0.280 179 K C -2.413 174.201 176.600 0.022 0.000 1.020 179 K CA -1.194 55.104 56.287 0.018 0.000 1.008 179 K CB 0.493 33.019 32.500 0.043 0.000 0.917 179 K HN -0.069 nan 8.250 nan 0.000 0.478 180 P HA 0.085 nan 4.420 nan 0.000 0.276 180 P C 0.029 177.340 177.300 0.019 0.000 1.235 180 P CA 0.149 63.258 63.100 0.015 0.000 0.772 180 P CB 0.921 32.627 31.700 0.011 0.000 0.871 181 G N 1.873 110.678 108.800 0.009 0.000 2.147 181 G HA2 -0.260 3.701 3.960 0.002 0.000 0.244 181 G HA3 -0.260 3.701 3.960 0.002 0.000 0.244 181 G C -0.132 174.773 174.900 0.008 0.000 1.005 181 G CA -0.294 44.807 45.100 0.002 0.000 0.713 181 G HN 0.603 nan 8.290 nan 0.000 0.515 182 L N 0.024 121.263 121.223 0.025 0.000 2.499 182 L HA 0.430 4.772 4.340 0.002 0.000 0.273 182 L C 1.451 178.317 176.870 -0.006 0.000 1.195 182 L CA 0.621 55.496 54.840 0.060 0.000 0.882 182 L CB 0.472 42.569 42.059 0.064 0.000 1.133 182 L HN 0.115 nan 8.230 nan 0.000 0.483 183 K N 4.452 124.821 120.400 -0.052 0.000 2.262 183 K HA 0.139 4.461 4.320 0.002 0.000 0.200 183 K C -0.530 175.831 176.600 -0.399 0.000 1.058 183 K CA 0.911 57.000 56.287 -0.330 0.000 0.974 183 K CB 0.236 32.396 32.500 -0.567 0.000 0.910 183 K HN 0.558 nan 8.250 nan 0.000 0.484 184 Y N 1.613 122.034 120.300 0.201 0.000 2.338 184 Y HA 0.306 4.857 4.550 0.002 0.000 0.333 184 Y C -0.255 175.898 175.900 0.422 0.000 0.968 184 Y CA -1.142 57.103 58.100 0.242 0.000 1.123 184 Y CB 1.682 40.246 38.460 0.173 0.000 1.165 184 Y HN -0.272 nan 8.280 nan 0.000 0.452 185 K N 3.986 124.612 120.400 0.377 0.000 2.154 185 K HA 0.346 4.667 4.320 0.002 0.000 0.264 185 K C -2.705 174.044 176.600 0.247 0.000 1.008 185 K CA -1.866 54.533 56.287 0.187 0.000 0.937 185 K CB 0.214 32.747 32.500 0.056 0.000 1.002 185 K HN 0.246 nan 8.250 nan 0.000 0.469 186 P HA -0.090 nan 4.420 nan 0.000 0.268 186 P C 0.648 177.988 177.300 0.068 0.000 1.204 186 P CA -0.215 62.904 63.100 0.032 0.000 0.768 186 P CB 0.575 32.073 31.700 -0.337 0.000 0.842 187 V N 0.817 120.805 119.914 0.122 0.000 3.129 187 V HA 0.030 4.152 4.120 0.002 0.000 0.259 187 V C 0.736 176.850 176.094 0.035 0.000 1.116 187 V CA 0.900 63.243 62.300 0.073 0.000 1.127 187 V CB -1.233 30.648 31.823 0.098 0.000 0.742 187 V HN 0.747 nan 8.190 nan 0.000 0.474 188 C N -1.064 118.252 119.300 0.026 0.000 3.306 188 C HA 0.756 5.217 4.460 0.002 0.000 0.335 188 C C -1.129 173.844 174.990 -0.028 0.000 1.382 188 C CA -0.620 58.403 59.018 0.008 0.000 1.254 188 C CB 1.038 28.802 27.740 0.041 0.000 1.555 188 C HN 0.407 nan 8.230 nan 0.000 0.463 189 N N 1.159 119.849 118.700 -0.018 0.000 2.549 189 N HA 0.308 5.050 4.740 0.002 0.000 0.281 189 N C -1.243 174.275 175.510 0.015 0.000 1.084 189 N CA 0.075 53.107 53.050 -0.030 0.000 0.862 189 N CB 1.627 40.110 38.487 -0.007 0.000 1.333 189 N HN 0.922 nan 8.380 nan 0.000 0.523 190 Q N 3.106 122.935 119.800 0.047 0.000 2.314 190 Q HA 0.488 4.829 4.340 0.002 0.000 0.257 190 Q C -0.634 175.467 176.000 0.169 0.000 0.975 190 Q CA -0.474 55.401 55.803 0.119 0.000 0.933 190 Q CB 0.606 29.442 28.738 0.162 0.000 1.195 190 Q HN 0.505 nan 8.270 nan 0.000 0.426 191 V N 0.540 120.453 119.914 -0.001 0.000 3.130 191 V HA 0.511 4.633 4.120 0.002 0.000 0.310 191 V C -0.749 174.792 176.094 -0.922 0.000 1.158 191 V CA -1.218 60.930 62.300 -0.254 0.000 1.029 191 V CB 1.769 33.504 31.823 -0.147 0.000 1.057 191 V HN 0.866 nan 8.190 nan 0.000 0.436 192 E N 0.710 120.177 120.200 -1.222 0.000 2.366 192 E HA 0.383 4.734 4.350 0.002 0.000 0.266 192 E C -0.922 175.431 176.600 -0.411 0.000 1.015 192 E CA -0.096 55.763 56.400 -0.902 0.000 0.906 192 E CB 0.684 30.342 29.700 -0.071 0.000 0.979 192 E HN 0.993 nan 8.360 nan 0.000 0.443 193 C N 6.040 125.217 119.300 -0.206 0.000 2.716 193 C HA 0.605 5.067 4.460 0.002 0.000 0.366 193 C C -1.667 173.354 174.990 0.052 0.000 1.073 193 C CA -0.357 58.530 59.018 -0.219 0.000 1.260 193 C CB -0.047 27.565 27.740 -0.213 0.000 1.755 193 C HN 1.058 nan 8.230 nan 0.000 0.475 194 H N 2.598 121.740 119.070 0.119 0.000 2.948 194 H HA 0.514 5.071 4.556 0.002 0.000 0.315 194 H C -2.847 172.610 175.328 0.214 0.000 1.360 194 H CA -1.381 54.774 56.048 0.177 0.000 1.125 194 H CB 0.214 30.097 29.762 0.201 0.000 1.844 194 H HN 0.074 nan 8.280 nan 0.000 0.529 195 P HA -0.144 nan 4.420 nan 0.000 0.220 195 P C 0.374 177.879 177.300 0.342 0.000 1.144 195 P CA 1.569 64.754 63.100 0.142 0.000 0.800 195 P CB 0.006 31.642 31.700 -0.107 0.000 0.772 196 Y N -3.527 116.991 120.300 0.363 0.000 2.466 196 Y HA 0.221 4.772 4.550 0.002 0.000 0.272 196 Y C 0.807 176.830 175.900 0.204 0.000 1.169 196 Y CA -0.427 57.840 58.100 0.278 0.000 1.285 196 Y CB 0.272 38.941 38.460 0.347 0.000 1.078 196 Y HN -0.114 nan 8.280 nan 0.000 0.523 197 F N 1.985 121.892 119.950 -0.071 0.000 2.946 197 F HA 0.106 4.634 4.527 0.002 0.000 0.399 197 F C 0.440 176.109 175.800 -0.219 0.000 1.269 197 F CA -0.607 57.263 58.000 -0.218 0.000 1.165 197 F CB -0.077 38.679 39.000 -0.408 0.000 2.380 197 F HN 0.025 nan 8.300 nan 0.000 0.589 198 N N 1.919 120.604 118.700 -0.025 0.000 2.571 198 N HA -0.104 4.637 4.740 0.002 0.000 0.189 198 N C 0.013 175.410 175.510 -0.187 0.000 1.154 198 N CA -0.134 52.884 53.050 -0.053 0.000 0.907 198 N CB 0.013 38.596 38.487 0.161 0.000 0.977 198 N HN 0.403 nan 8.380 nan 0.000 0.449 199 R N 0.281 120.590 120.500 -0.319 0.000 3.405 199 R HA -0.161 4.180 4.340 0.002 0.000 0.258 199 R C 0.991 177.195 176.300 -0.159 0.000 1.030 199 R CA 0.833 56.753 56.100 -0.300 0.000 0.691 199 R CB -2.979 27.084 30.300 -0.395 0.000 1.093 199 R HN 0.610 nan 8.270 nan 0.000 0.448 200 S N -0.058 115.576 115.700 -0.110 0.000 2.383 200 S HA -0.213 4.258 4.470 0.002 0.000 0.229 200 S C 1.638 176.155 174.600 -0.138 0.000 1.030 200 S CA 1.431 59.574 58.200 -0.095 0.000 1.002 200 S CB -0.018 63.148 63.200 -0.056 0.000 0.829 200 S HN 0.561 nan 8.310 nan 0.000 0.467 201 K N 0.910 121.171 120.400 -0.232 0.000 2.025 201 K HA 0.098 4.420 4.320 0.002 0.000 0.207 201 K C 2.151 178.558 176.600 -0.321 0.000 1.049 201 K CA 1.095 57.095 56.287 -0.477 0.000 0.933 201 K CB -0.486 31.434 32.500 -0.965 0.000 0.714 201 K HN 0.199 nan 8.250 nan 0.000 0.438 202 L N 1.608 122.781 121.223 -0.084 0.000 2.017 202 L HA -0.113 4.229 4.340 0.002 0.000 0.208 202 L C 1.970 178.928 176.870 0.146 0.000 1.073 202 L CA 1.405 56.368 54.840 0.206 0.000 0.745 202 L CB -0.510 41.633 42.059 0.139 0.000 0.894 202 L HN 0.226 nan 8.230 nan 0.000 0.432 203 L N -0.718 120.513 121.223 0.013 0.000 2.013 203 L HA -0.320 4.021 4.340 0.002 0.000 0.212 203 L C 2.188 179.066 176.870 0.012 0.000 1.073 203 L CA 2.381 57.215 54.840 -0.011 0.000 0.753 203 L CB -0.433 41.585 42.059 -0.070 0.000 0.890 203 L HN 0.416 nan 8.230 nan 0.000 0.432 204 D N -1.107 119.296 120.400 0.005 0.000 2.117 204 D HA -0.279 4.362 4.640 0.002 0.000 0.197 204 D C 1.949 178.287 176.300 0.063 0.000 0.987 204 D CA 1.264 55.269 54.000 0.009 0.000 0.829 204 D CB -0.129 40.662 40.800 -0.016 0.000 0.961 204 D HN 0.374 nan 8.370 nan 0.000 0.460 205 F N 0.490 120.454 119.950 0.022 0.000 2.102 205 F HA -0.224 4.304 4.527 0.002 0.000 0.298 205 F C 2.184 178.001 175.800 0.029 0.000 1.105 205 F CA 1.269 59.314 58.000 0.075 0.000 1.239 205 F CB -0.562 38.563 39.000 0.207 0.000 0.991 205 F HN 0.094 nan 8.300 nan 0.000 0.474 206 C N 1.018 120.365 119.300 0.078 0.000 2.413 206 C HA -0.171 4.290 4.460 0.002 0.000 0.276 206 C C 2.756 177.662 174.990 -0.140 0.000 1.248 206 C CA 1.252 60.237 59.018 -0.055 0.000 1.742 206 C CB -1.153 26.618 27.740 0.051 0.000 2.017 206 C HN 0.472 nan 8.230 nan 0.000 0.481 207 K N 1.232 121.577 120.400 -0.092 0.000 2.032 207 K HA -0.183 4.138 4.320 0.002 0.000 0.209 207 K C 2.237 178.759 176.600 -0.129 0.000 1.048 207 K CA 2.048 58.279 56.287 -0.092 0.000 0.927 207 K CB -0.331 32.130 32.500 -0.064 0.000 0.712 207 K HN 0.650 nan 8.250 nan 0.000 0.441 208 S N 0.599 116.197 115.700 -0.169 0.000 2.442 208 S HA -0.056 4.415 4.470 0.002 0.000 0.236 208 S C 1.381 175.837 174.600 -0.239 0.000 1.007 208 S CA 0.930 59.020 58.200 -0.184 0.000 0.965 208 S CB 0.055 63.147 63.200 -0.180 0.000 0.773 208 S HN 0.112 nan 8.310 nan 0.000 0.504 209 K N 0.699 120.904 120.400 -0.326 0.000 2.358 209 K HA 0.177 4.498 4.320 0.002 0.000 0.197 209 K C 0.043 176.538 176.600 -0.174 0.000 1.025 209 K CA 0.494 56.604 56.287 -0.295 0.000 1.104 209 K CB -0.196 32.033 32.500 -0.452 0.000 0.855 209 K HN 0.342 nan 8.250 nan 0.000 0.531 210 D N 0.785 121.101 120.400 -0.141 0.000 2.835 210 D HA -0.171 4.470 4.640 0.002 0.000 0.230 210 D C -0.922 175.330 176.300 -0.080 0.000 1.130 210 D CA 0.436 54.379 54.000 -0.094 0.000 0.738 210 D CB -1.419 39.336 40.800 -0.075 0.000 1.090 210 D HN 0.259 nan 8.370 nan 0.000 0.433 211 I N 0.267 120.783 120.570 -0.090 0.000 2.404 211 I HA 0.297 4.468 4.170 0.002 0.000 0.293 211 I C 0.699 176.790 176.117 -0.044 0.000 0.992 211 I CA -1.153 60.111 61.300 -0.060 0.000 1.149 211 I CB 1.924 39.888 38.000 -0.060 0.000 1.315 211 I HN -0.254 nan 8.210 nan 0.000 0.446 212 V N 6.533 126.429 119.914 -0.030 0.000 2.583 212 V HA 0.153 4.274 4.120 0.002 0.000 0.287 212 V C 0.109 176.194 176.094 -0.015 0.000 1.051 212 V CA -0.438 61.847 62.300 -0.026 0.000 1.010 212 V CB 1.583 33.394 31.823 -0.020 0.000 0.988 212 V HN 0.406 nan 8.190 nan 0.000 0.478 213 L N 6.777 127.986 121.223 -0.024 0.000 2.264 213 L HA 0.519 4.861 4.340 0.002 0.000 0.289 213 L C -0.479 176.377 176.870 -0.024 0.000 1.044 213 L CA 0.089 54.913 54.840 -0.025 0.000 0.807 213 L CB 1.485 43.517 42.059 -0.045 0.000 1.192 213 L HN 0.441 nan 8.230 nan 0.000 0.425 214 V N 5.209 125.123 119.914 -0.001 0.000 2.370 214 V HA 0.561 4.683 4.120 0.002 0.000 0.283 214 V C 0.538 176.640 176.094 0.013 0.000 1.023 214 V CA -0.776 61.538 62.300 0.022 0.000 0.857 214 V CB 1.364 33.233 31.823 0.076 0.000 0.985 214 V HN 0.922 nan 8.190 nan 0.000 0.443 215 A N 5.810 128.631 122.820 0.001 0.000 2.289 215 A HA 0.742 5.063 4.320 0.002 0.000 0.298 215 A C -0.652 176.992 177.584 0.100 0.000 1.208 215 A CA -0.384 51.648 52.037 -0.008 0.000 0.845 215 A CB 0.174 19.165 19.000 -0.015 0.000 1.125 215 A HN 1.008 nan 8.150 nan 0.000 0.517 216 Y N 0.015 120.363 120.300 0.079 0.000 2.509 216 Y HA 0.592 5.143 4.550 0.003 0.000 0.341 216 Y C 0.612 176.601 175.900 0.148 0.000 1.038 216 Y CA -0.514 57.636 58.100 0.084 0.000 1.089 216 Y CB 1.529 40.032 38.460 0.071 0.000 1.241 216 Y HN 0.731 nan 8.280 nan 0.000 0.468 217 S N 0.190 116.145 115.700 0.425 0.000 3.586 217 S HA -0.288 4.183 4.470 0.002 0.000 0.309 217 S C 1.071 175.810 174.600 0.230 0.000 1.195 217 S CA 0.667 59.056 58.200 0.315 0.000 0.895 217 S CB -1.578 61.917 63.200 0.491 0.000 0.983 217 S HN 1.166 nan 8.310 nan 0.000 0.563 218 A N -0.514 122.422 122.820 0.193 0.000 2.125 218 A HA 0.141 4.462 4.320 0.002 0.000 0.219 218 A C 1.462 179.111 177.584 0.108 0.000 1.156 218 A CA 1.352 53.491 52.037 0.170 0.000 0.671 218 A CB -0.115 18.957 19.000 0.122 0.000 0.794 218 A HN 0.465 nan 8.150 nan 0.000 0.459 219 L N -1.726 119.524 121.223 0.045 0.000 2.769 219 L HA 0.368 4.710 4.340 0.002 0.000 0.240 219 L C 1.438 178.234 176.870 -0.124 0.000 1.163 219 L CA 0.855 55.688 54.840 -0.013 0.000 0.962 219 L CB 0.045 42.109 42.059 0.008 0.000 1.258 219 L HN 0.543 nan 8.230 nan 0.000 0.513 220 G N -0.688 107.979 108.800 -0.222 0.000 2.148 220 G HA2 -0.145 3.816 3.960 0.002 0.000 0.203 220 G HA3 -0.145 3.816 3.960 0.002 0.000 0.203 220 G C 0.295 174.752 174.900 -0.738 0.000 0.993 220 G CA 0.676 45.431 45.100 -0.575 0.000 0.661 220 G HN 0.904 nan 8.290 nan 0.000 0.518 221 S N -2.152 113.370 115.700 -0.296 0.000 3.663 221 S HA -0.215 4.257 4.470 0.002 0.000 0.779 221 S C 0.632 175.164 174.600 -0.114 0.000 1.254 221 S CA 1.328 59.446 58.200 -0.137 0.000 1.164 221 S CB -0.921 62.218 63.200 -0.100 0.000 0.532 221 S HN 1.233 nan 8.310 nan 0.000 0.505 222 Q N 1.138 120.936 119.800 -0.003 0.000 2.482 222 Q HA 0.171 4.513 4.340 0.002 0.000 0.209 222 Q C 0.753 176.764 176.000 0.018 0.000 0.961 222 Q CA 0.530 56.337 55.803 0.007 0.000 0.945 222 Q CB -0.198 28.567 28.738 0.045 0.000 1.012 222 Q HN 0.655 nan 8.270 nan 0.000 0.515 223 R N 1.466 121.984 120.500 0.031 0.000 3.516 223 R HA -0.151 4.190 4.340 0.002 0.000 0.271 223 R C -0.584 175.751 176.300 0.057 0.000 1.098 223 R CA 0.456 56.588 56.100 0.054 0.000 0.732 223 R CB -1.915 28.385 30.300 -0.001 0.000 1.152 223 R HN 0.325 nan 8.270 nan 0.000 0.455 224 D N 1.620 122.078 120.400 0.096 0.000 2.472 224 D HA -0.029 4.612 4.640 0.002 0.000 0.248 224 D C 0.840 176.999 176.300 -0.236 0.000 1.174 224 D CA 0.441 54.398 54.000 -0.073 0.000 0.883 224 D CB 0.786 41.564 40.800 -0.037 0.000 1.149 224 D HN 0.211 nan 8.370 nan 0.000 0.488 225 K N 3.034 123.310 120.400 -0.207 0.000 2.520 225 K HA -0.139 4.183 4.320 0.002 0.000 0.197 225 K C 1.674 178.087 176.600 -0.312 0.000 1.043 225 K CA 0.788 56.966 56.287 -0.181 0.000 0.944 225 K CB 0.087 32.512 32.500 -0.125 0.000 0.770 225 K HN 0.225 nan 8.250 nan 0.000 0.480 226 R N -0.605 119.479 120.500 -0.693 0.000 2.193 226 R HA -0.012 4.329 4.340 0.002 0.000 0.213 226 R C 0.670 176.588 176.300 -0.636 0.000 1.055 226 R CA 1.431 56.946 56.100 -0.974 0.000 0.995 226 R CB 0.074 29.248 30.300 -1.876 0.000 0.893 226 R HN 0.480 nan 8.270 nan 0.000 0.459 227 W N -2.461 118.963 121.300 0.206 0.000 4.441 227 W HA 0.311 4.973 4.660 0.002 0.000 0.179 227 W C 0.240 176.891 176.519 0.220 0.000 2.822 227 W CA -0.641 56.871 57.345 0.279 0.000 2.030 227 W CB -0.669 29.109 29.460 0.531 0.000 1.760 227 W HN -0.325 nan 8.180 nan 0.000 0.574 228 V N 4.570 124.792 119.914 0.513 0.000 2.557 228 V HA 0.094 4.215 4.120 0.002 0.000 0.301 228 V C -0.490 175.727 176.094 0.205 0.000 1.026 228 V CA 0.143 62.664 62.300 0.370 0.000 1.137 228 V CB -0.205 31.880 31.823 0.436 0.000 0.917 228 V HN 0.077 nan 8.190 nan 0.000 0.484 229 D N 7.437 127.935 120.400 0.164 0.000 2.313 229 D HA 0.367 5.008 4.640 0.002 0.000 0.247 229 D C -1.489 174.870 176.300 0.098 0.000 1.094 229 D CA -1.304 52.754 54.000 0.096 0.000 0.925 229 D CB 1.427 42.268 40.800 0.068 0.000 1.188 229 D HN 0.406 nan 8.370 nan 0.000 0.430 230 P HA -0.142 nan 4.420 nan 0.000 0.216 230 P C 0.259 177.599 177.300 0.067 0.000 1.153 230 P CA 1.250 64.385 63.100 0.058 0.000 0.858 230 P CB 0.085 31.804 31.700 0.032 0.000 0.789 231 N N -0.990 117.743 118.700 0.054 0.000 2.585 231 N HA -0.037 4.704 4.740 0.002 0.000 0.188 231 N C 0.095 175.643 175.510 0.063 0.000 1.102 231 N CA -0.005 53.073 53.050 0.046 0.000 0.920 231 N CB -0.266 38.236 38.487 0.025 0.000 0.963 231 N HN 0.114 nan 8.380 nan 0.000 0.447 232 S N 1.822 117.585 115.700 0.106 0.000 2.562 232 S HA 0.115 4.587 4.470 0.002 0.000 0.281 232 S C -2.065 172.650 174.600 0.192 0.000 1.333 232 S CA -1.018 57.274 58.200 0.154 0.000 1.052 232 S CB 0.771 64.143 63.200 0.286 0.000 0.884 232 S HN 0.142 nan 8.310 nan 0.000 0.506 233 P HA 0.135 nan 4.420 nan 0.000 0.276 233 P C -0.827 176.692 177.300 0.365 0.000 1.235 233 P CA -0.346 62.890 63.100 0.228 0.000 0.772 233 P CB 0.362 32.164 31.700 0.169 0.000 0.871 234 V N 5.726 125.786 119.914 0.243 0.000 2.446 234 V HA -0.054 4.067 4.120 0.002 0.000 0.276 234 V C 2.204 178.397 176.094 0.165 0.000 1.030 234 V CA 0.045 62.448 62.300 0.172 0.000 1.033 234 V CB 0.367 32.240 31.823 0.084 0.000 0.993 234 V HN 0.621 nan 8.190 nan 0.000 0.477 235 L N 4.756 126.033 121.223 0.089 0.000 2.013 235 L HA -0.156 4.186 4.340 0.002 0.000 0.212 235 L C 1.959 178.756 176.870 -0.120 0.000 1.073 235 L CA 2.056 56.808 54.840 -0.147 0.000 0.753 235 L CB 0.026 41.943 42.059 -0.237 0.000 0.890 235 L HN 0.630 nan 8.230 nan 0.000 0.432 236 L N -0.681 120.502 121.223 -0.066 0.000 2.622 236 L HA -0.127 4.214 4.340 0.002 0.000 0.233 236 L C 1.576 178.445 176.870 -0.001 0.000 1.156 236 L CA 0.517 55.335 54.840 -0.035 0.000 0.866 236 L CB -0.267 41.776 42.059 -0.026 0.000 0.980 236 L HN 0.354 nan 8.230 nan 0.000 0.448 237 E N -0.547 119.667 120.200 0.024 0.000 2.476 237 E HA -0.015 4.337 4.350 0.002 0.000 0.196 237 E C 0.033 176.672 176.600 0.065 0.000 1.029 237 E CA -0.272 56.155 56.400 0.045 0.000 0.896 237 E CB 0.334 30.068 29.700 0.056 0.000 1.012 237 E HN 0.301 nan 8.360 nan 0.000 0.475 238 D N 1.298 121.739 120.400 0.070 0.000 2.493 238 D HA -0.038 4.604 4.640 0.002 0.000 0.240 238 D C -1.595 174.748 176.300 0.071 0.000 1.142 238 D CA -1.417 52.648 54.000 0.108 0.000 0.872 238 D CB 1.147 42.003 40.800 0.094 0.000 1.173 238 D HN -0.162 nan 8.370 nan 0.000 0.467 239 P HA -0.190 nan 4.420 nan 0.000 0.215 239 P C 1.372 178.698 177.300 0.044 0.000 1.157 239 P CA 0.602 63.733 63.100 0.052 0.000 0.874 239 P CB 0.164 31.893 31.700 0.050 0.000 0.790 240 V N -0.521 119.424 119.914 0.051 0.000 2.295 240 V HA -0.217 3.905 4.120 0.002 0.000 0.246 240 V C 2.517 178.629 176.094 0.030 0.000 1.049 240 V CA 1.602 63.925 62.300 0.039 0.000 1.024 240 V CB -1.260 30.586 31.823 0.039 0.000 0.648 240 V HN 0.060 nan 8.190 nan 0.000 0.447 241 L N -0.840 120.396 121.223 0.021 0.000 2.046 241 L HA -0.219 4.123 4.340 0.002 0.000 0.208 241 L C 2.638 179.522 176.870 0.023 0.000 1.077 241 L CA 1.639 56.484 54.840 0.008 0.000 0.747 241 L CB -0.766 41.282 42.059 -0.018 0.000 0.896 241 L HN 0.397 nan 8.230 nan 0.000 0.432 242 C N -0.296 119.018 119.300 0.024 0.000 2.440 242 C HA -0.086 4.375 4.460 0.002 0.000 0.278 242 C C 3.116 178.120 174.990 0.023 0.000 1.295 242 C CA 0.635 59.666 59.018 0.022 0.000 1.738 242 C CB -0.960 26.794 27.740 0.023 0.000 1.987 242 C HN 0.604 nan 8.230 nan 0.000 0.492 243 A N 0.326 123.163 122.820 0.028 0.000 1.898 243 A HA -0.048 4.274 4.320 0.002 0.000 0.216 243 A C 2.046 179.652 177.584 0.037 0.000 1.181 243 A CA 1.281 53.333 52.037 0.025 0.000 0.620 243 A CB -0.532 18.483 19.000 0.025 0.000 0.819 243 A HN 0.592 nan 8.150 nan 0.000 0.442 244 L N -0.740 120.522 121.223 0.065 0.000 2.201 244 L HA -0.137 4.204 4.340 0.002 0.000 0.212 244 L C 3.001 179.962 176.870 0.151 0.000 1.105 244 L CA 0.781 55.705 54.840 0.140 0.000 0.775 244 L CB -0.462 41.689 42.059 0.153 0.000 0.913 244 L HN 0.434 nan 8.230 nan 0.000 0.440 245 A N 0.589 123.448 122.820 0.065 0.000 1.845 245 A HA -0.217 4.104 4.320 0.002 0.000 0.215 245 A C 2.319 179.901 177.584 -0.003 0.000 1.195 245 A CA 1.701 53.748 52.037 0.018 0.000 0.616 245 A CB -0.359 18.643 19.000 0.003 0.000 0.832 245 A HN 0.301 nan 8.150 nan 0.000 0.443 246 K N -0.059 120.339 120.400 -0.003 0.000 2.074 246 K HA -0.223 4.099 4.320 0.002 0.000 0.209 246 K C 2.210 178.785 176.600 -0.042 0.000 1.048 246 K CA 1.837 58.112 56.287 -0.020 0.000 0.926 246 K CB -0.222 32.270 32.500 -0.014 0.000 0.713 246 K HN 0.588 nan 8.250 nan 0.000 0.444 247 K N 0.683 121.053 120.400 -0.050 0.000 2.032 247 K HA -0.187 4.135 4.320 0.002 0.000 0.209 247 K C 1.618 178.083 176.600 -0.226 0.000 1.048 247 K CA 1.532 57.736 56.287 -0.139 0.000 0.927 247 K CB -0.048 32.348 32.500 -0.172 0.000 0.712 247 K HN 0.307 nan 8.250 nan 0.000 0.441 248 H N 0.372 119.387 119.070 -0.091 0.000 2.539 248 H HA 0.121 4.679 4.556 0.002 0.000 0.267 248 H C -0.098 175.093 175.328 -0.229 0.000 0.982 248 H CA 0.476 56.425 56.048 -0.165 0.000 1.146 248 H CB 0.407 30.013 29.762 -0.261 0.000 1.382 248 H HN 0.198 nan 8.280 nan 0.000 0.577 249 K N 0.882 121.235 120.400 -0.078 0.000 3.096 249 K HA -0.175 4.146 4.320 0.002 0.000 0.266 249 K C 0.168 176.685 176.600 -0.139 0.000 1.043 249 K CA 0.319 56.553 56.287 -0.088 0.000 0.758 249 K CB -0.319 32.139 32.500 -0.070 0.000 1.260 249 K HN 0.211 nan 8.250 nan 0.000 0.481 250 R N -0.916 119.482 120.500 -0.170 0.000 3.415 250 R HA 0.519 4.861 4.340 0.002 0.000 0.229 250 R C 0.436 176.681 176.300 -0.093 0.000 1.651 250 R CA 0.045 56.020 56.100 -0.208 0.000 0.998 250 R CB 0.155 30.171 30.300 -0.474 0.000 1.805 250 R HN 0.260 nan 8.270 nan 0.000 0.534 251 T N -2.203 112.316 114.554 -0.059 0.000 2.901 251 T HA 0.393 4.745 4.350 0.002 0.000 0.293 251 T C -2.265 172.442 174.700 0.012 0.000 1.084 251 T CA -1.853 60.241 62.100 -0.010 0.000 1.008 251 T CB 2.478 71.353 68.868 0.011 0.000 1.170 251 T HN 0.034 nan 8.240 nan 0.000 0.509 252 P HA -0.100 nan 4.420 nan 0.000 0.216 252 P C 1.723 179.041 177.300 0.030 0.000 1.153 252 P CA 1.886 64.997 63.100 0.018 0.000 0.858 252 P CB -0.320 31.384 31.700 0.006 0.000 0.789 253 A N -0.701 122.140 122.820 0.035 0.000 1.908 253 A HA -0.195 4.127 4.320 0.002 0.000 0.218 253 A C 2.266 179.898 177.584 0.080 0.000 1.181 253 A CA 1.630 53.698 52.037 0.050 0.000 0.627 253 A CB -1.693 17.341 19.000 0.056 0.000 0.818 253 A HN 0.134 nan 8.150 nan 0.000 0.445 254 L N -0.348 120.937 121.223 0.103 0.000 2.093 254 L HA -0.150 4.191 4.340 0.002 0.000 0.208 254 L C 2.388 179.410 176.870 0.254 0.000 1.085 254 L CA 0.585 55.534 54.840 0.182 0.000 0.755 254 L CB -0.374 41.821 42.059 0.226 0.000 0.904 254 L HN 0.351 nan 8.230 nan 0.000 0.435 255 I N 0.129 120.818 120.570 0.199 0.000 2.202 255 I HA -0.244 3.927 4.170 0.002 0.000 0.242 255 I C 2.844 179.037 176.117 0.127 0.000 1.091 255 I CA 1.555 62.968 61.300 0.187 0.000 1.368 255 I CB -1.371 36.690 38.000 0.102 0.000 1.058 255 I HN 0.183 nan 8.210 nan 0.000 0.410 256 A N 1.042 123.917 122.820 0.092 0.000 1.940 256 A HA -0.169 4.152 4.320 0.002 0.000 0.219 256 A C 2.404 180.070 177.584 0.137 0.000 1.176 256 A CA 1.406 53.507 52.037 0.107 0.000 0.631 256 A CB -0.767 18.272 19.000 0.064 0.000 0.814 256 A HN 0.410 nan 8.150 nan 0.000 0.446 257 L N -1.703 119.564 121.223 0.074 0.000 2.072 257 L HA -0.100 4.242 4.340 0.002 0.000 0.205 257 L C 2.848 179.674 176.870 -0.073 0.000 1.079 257 L CA 0.909 55.751 54.840 0.004 0.000 0.752 257 L CB -0.516 41.529 42.059 -0.024 0.000 0.906 257 L HN 0.244 nan 8.230 nan 0.000 0.436 258 R N -0.106 120.335 120.500 -0.099 0.000 2.091 258 R HA -0.228 4.114 4.340 0.002 0.000 0.238 258 R C 2.210 178.449 176.300 -0.101 0.000 1.136 258 R CA 1.733 57.692 56.100 -0.235 0.000 0.959 258 R CB -0.908 29.166 30.300 -0.376 0.000 0.856 258 R HN 0.396 nan 8.270 nan 0.000 0.437 259 Y N 1.710 121.946 120.300 -0.106 0.000 2.081 259 Y HA -0.335 4.216 4.550 0.002 0.000 0.280 259 Y C 2.315 178.174 175.900 -0.069 0.000 1.163 259 Y CA 1.905 59.966 58.100 -0.065 0.000 1.135 259 Y CB -0.019 38.427 38.460 -0.022 0.000 0.970 259 Y HN 0.089 nan 8.280 nan 0.000 0.498 260 Q N 0.505 120.180 119.800 -0.210 0.000 2.050 260 Q HA -0.189 4.153 4.340 0.002 0.000 0.202 260 Q C 2.472 178.330 176.000 -0.237 0.000 0.980 260 Q CA 1.868 57.495 55.803 -0.293 0.000 0.840 260 Q CB -0.674 27.986 28.738 -0.130 0.000 0.898 260 Q HN 0.602 nan 8.270 nan 0.000 0.424 261 L N 0.753 121.862 121.223 -0.190 0.000 2.042 261 L HA -0.235 4.107 4.340 0.002 0.000 0.210 261 L C 2.448 179.223 176.870 -0.157 0.000 1.076 261 L CA 1.397 56.134 54.840 -0.173 0.000 0.749 261 L CB -0.557 41.367 42.059 -0.226 0.000 0.893 261 L HN 0.311 nan 8.230 nan 0.000 0.432 262 Q N 0.142 119.838 119.800 -0.173 0.000 2.369 262 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 262 Q C 1.652 177.565 176.000 -0.146 0.000 0.963 262 Q CA 0.735 56.457 55.803 -0.135 0.000 0.894 262 Q CB 0.052 28.728 28.738 -0.104 0.000 0.965 262 Q HN 0.626 nan 8.270 nan 0.000 0.475 263 R N -0.869 119.495 120.500 -0.226 0.000 2.427 263 R HA 0.262 4.603 4.340 0.002 0.000 0.262 263 R C 0.790 176.990 176.300 -0.168 0.000 0.943 263 R CA 0.565 56.530 56.100 -0.224 0.000 1.081 263 R CB 0.230 30.302 30.300 -0.380 0.000 1.166 263 R HN 0.108 nan 8.270 nan 0.000 0.534 264 G N 0.834 109.552 108.800 -0.137 0.000 2.143 264 G HA2 -0.252 3.710 3.960 0.002 0.000 0.249 264 G HA3 -0.252 3.710 3.960 0.002 0.000 0.249 264 G C -0.044 174.797 174.900 -0.097 0.000 0.981 264 G CA 0.141 45.182 45.100 -0.098 0.000 0.665 264 G HN 0.193 nan 8.290 nan 0.000 0.528 265 V N 1.019 120.857 119.914 -0.127 0.000 2.407 265 V HA 0.497 4.619 4.120 0.002 0.000 0.278 265 V C 1.032 177.077 176.094 -0.081 0.000 1.037 265 V CA -0.762 61.474 62.300 -0.108 0.000 0.900 265 V CB 1.775 33.512 31.823 -0.143 0.000 0.983 265 V HN 0.204 nan 8.190 nan 0.000 0.459 266 V N 6.039 125.925 119.914 -0.047 0.000 2.572 266 V HA 0.207 4.328 4.120 0.002 0.000 0.291 266 V C 0.185 176.261 176.094 -0.031 0.000 1.039 266 V CA 0.189 62.474 62.300 -0.025 0.000 1.055 266 V CB 1.611 33.439 31.823 0.009 0.000 0.969 266 V HN 0.616 nan 8.190 nan 0.000 0.482 267 V N 7.301 127.192 119.914 -0.039 0.000 2.513 267 V HA 0.569 4.690 4.120 0.002 0.000 0.299 267 V C -0.620 175.469 176.094 -0.008 0.000 1.035 267 V CA -0.605 61.683 62.300 -0.020 0.000 0.889 267 V CB 1.808 33.614 31.823 -0.027 0.000 0.988 267 V HN 0.666 nan 8.190 nan 0.000 0.440 268 L N 5.403 126.641 121.223 0.024 0.000 2.344 268 L HA 0.919 5.260 4.340 0.002 0.000 0.272 268 L C 0.132 177.055 176.870 0.087 0.000 1.035 268 L CA -0.090 54.770 54.840 0.033 0.000 0.807 268 L CB 1.628 43.709 42.059 0.037 0.000 1.237 268 L HN 0.859 nan 8.230 nan 0.000 0.442 269 A N 3.287 126.174 122.820 0.113 0.000 2.442 269 A HA 0.557 4.878 4.320 0.002 0.000 0.284 269 A C -0.999 176.591 177.584 0.010 0.000 1.058 269 A CA -0.706 51.406 52.037 0.125 0.000 0.738 269 A CB 1.132 20.289 19.000 0.260 0.000 1.242 269 A HN 0.454 nan 8.150 nan 0.000 0.421 270 K N 1.471 121.839 120.400 -0.053 0.000 2.156 270 K HA 0.713 5.034 4.320 0.002 0.000 0.271 270 K C -0.994 175.615 176.600 0.016 0.000 0.995 270 K CA -0.000 56.184 56.287 -0.171 0.000 0.890 270 K CB 1.409 33.806 32.500 -0.172 0.000 1.073 270 K HN 0.805 nan 8.250 nan 0.000 0.454 271 S N 3.996 119.782 115.700 0.144 0.000 2.563 271 S HA 0.329 4.800 4.470 0.002 0.000 0.279 271 S C -1.174 173.704 174.600 0.464 0.000 1.155 271 S CA -0.562 57.800 58.200 0.270 0.000 0.928 271 S CB 0.516 63.864 63.200 0.247 0.000 1.107 271 S HN 0.627 nan 8.310 nan 0.000 0.462 272 Y N 2.985 123.334 120.300 0.082 0.000 2.607 272 Y HA 0.366 4.917 4.550 0.002 0.000 0.266 272 Y C 1.026 176.960 175.900 0.056 0.000 1.178 272 Y CA -0.478 57.670 58.100 0.079 0.000 1.226 272 Y CB 0.565 39.036 38.460 0.019 0.000 1.144 272 Y HN 0.564 nan 8.280 nan 0.000 0.528 273 N N 1.636 120.443 118.700 0.179 0.000 2.444 273 N HA -0.001 4.741 4.740 0.002 0.000 0.262 273 N C 0.778 176.334 175.510 0.076 0.000 0.974 273 N CA 0.132 53.246 53.050 0.107 0.000 0.933 273 N CB 1.291 39.836 38.487 0.098 0.000 1.137 273 N HN 0.419 nan 8.380 nan 0.000 0.498 274 E N 2.478 122.702 120.200 0.040 0.000 2.097 274 E HA -0.238 4.113 4.350 0.002 0.000 0.196 274 E C 0.789 177.414 176.600 0.042 0.000 1.000 274 E CA 1.485 57.898 56.400 0.021 0.000 0.804 274 E CB 0.367 30.069 29.700 0.005 0.000 0.740 274 E HN 0.590 nan 8.360 nan 0.000 0.454 275 Q N 0.186 120.014 119.800 0.047 0.000 2.079 275 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 275 Q C 2.225 178.269 176.000 0.074 0.000 0.974 275 Q CA 1.264 57.099 55.803 0.052 0.000 0.840 275 Q CB -0.282 28.482 28.738 0.043 0.000 0.898 275 Q HN 0.319 nan 8.270 nan 0.000 0.430 276 R N -0.059 120.493 120.500 0.086 0.000 2.115 276 R HA 0.045 4.386 4.340 0.002 0.000 0.226 276 R C 2.397 178.793 176.300 0.160 0.000 1.100 276 R CA 0.632 56.799 56.100 0.112 0.000 0.980 276 R CB -0.214 30.152 30.300 0.109 0.000 0.875 276 R HN 0.237 nan 8.270 nan 0.000 0.445 277 I N 0.524 121.189 120.570 0.158 0.000 2.226 277 I HA -0.277 3.894 4.170 0.002 0.000 0.245 277 I C 2.285 178.552 176.117 0.249 0.000 1.100 277 I CA 1.429 62.855 61.300 0.210 0.000 1.374 277 I CB -0.146 37.892 38.000 0.064 0.000 1.057 277 I HN 0.120 nan 8.210 nan 0.000 0.413 278 R N 0.047 120.634 120.500 0.145 0.000 2.115 278 R HA -0.180 4.162 4.340 0.002 0.000 0.230 278 R C 2.267 178.635 176.300 0.112 0.000 1.111 278 R CA 1.032 57.202 56.100 0.117 0.000 0.976 278 R CB -0.272 30.070 30.300 0.071 0.000 0.870 278 R HN 0.474 nan 8.270 nan 0.000 0.445 279 Q N 0.742 120.610 119.800 0.115 0.000 2.096 279 Q HA -0.102 4.239 4.340 0.002 0.000 0.197 279 Q C 1.215 177.285 176.000 0.116 0.000 0.964 279 Q CA 1.102 56.965 55.803 0.100 0.000 0.838 279 Q CB 0.116 28.905 28.738 0.085 0.000 0.906 279 Q HN 0.227 nan 8.270 nan 0.000 0.444 280 N N 0.834 119.631 118.700 0.161 0.000 2.258 280 N HA -0.148 4.593 4.740 0.002 0.000 0.187 280 N C 1.733 177.279 175.510 0.059 0.000 1.012 280 N CA 1.505 54.656 53.050 0.167 0.000 0.870 280 N CB -0.340 38.342 38.487 0.325 0.000 0.977 280 N HN 0.366 nan 8.380 nan 0.000 0.434 281 V N -1.860 118.066 119.914 0.019 0.000 3.380 281 V HA -0.024 4.098 4.120 0.002 0.000 0.268 281 V C 1.498 177.646 176.094 0.090 0.000 1.168 281 V CA 0.910 63.178 62.300 -0.053 0.000 1.156 281 V CB -0.729 31.044 31.823 -0.085 0.000 0.785 281 V HN 0.133 nan 8.190 nan 0.000 0.487 282 Q N -0.069 119.789 119.800 0.097 0.000 2.482 282 Q HA 0.087 4.428 4.340 0.002 0.000 0.209 282 Q C 2.130 178.235 176.000 0.176 0.000 0.961 282 Q CA 0.805 56.700 55.803 0.153 0.000 0.945 282 Q CB 0.255 29.082 28.738 0.148 0.000 1.012 282 Q HN 0.597 nan 8.270 nan 0.000 0.515 283 V N -0.144 119.770 119.914 0.001 0.000 2.688 283 V HA -0.222 3.899 4.120 0.002 0.000 0.256 283 V C 1.072 176.884 176.094 -0.471 0.000 1.084 283 V CA 1.638 63.790 62.300 -0.247 0.000 1.103 283 V CB -0.281 31.272 31.823 -0.449 0.000 0.688 283 V HN 0.361 nan 8.190 nan 0.000 0.480 284 F N -0.142 119.748 119.950 -0.100 0.000 2.789 284 F HA 0.166 4.694 4.527 0.002 0.000 0.300 284 F C 2.123 177.889 175.800 -0.057 0.000 1.132 284 F CA 0.445 58.378 58.000 -0.112 0.000 1.404 284 F CB -0.000 38.951 39.000 -0.081 0.000 1.114 284 F HN 0.215 nan 8.300 nan 0.000 0.584 285 E N 0.199 120.512 120.200 0.189 0.000 2.502 285 E HA 0.008 4.360 4.350 0.002 0.000 0.194 285 E C -0.255 176.524 176.600 0.298 0.000 1.062 285 E CA 0.312 56.848 56.400 0.228 0.000 0.867 285 E CB 0.076 29.920 29.700 0.240 0.000 0.888 285 E HN 0.432 nan 8.360 nan 0.000 0.510 286 F N -0.711 119.253 119.950 0.024 0.000 2.831 286 F HA 0.383 4.911 4.527 0.002 0.000 0.318 286 F C -1.868 173.916 175.800 -0.028 0.000 1.174 286 F CA -1.357 56.651 58.000 0.012 0.000 0.918 286 F CB 0.918 39.925 39.000 0.013 0.000 1.364 286 F HN -0.287 nan 8.300 nan 0.000 0.475 287 Q N 1.429 121.222 119.800 -0.011 0.000 2.456 287 Q HA 0.698 5.039 4.340 0.002 0.000 0.284 287 Q C -2.039 173.957 176.000 -0.006 0.000 1.061 287 Q CA -1.091 54.619 55.803 -0.155 0.000 0.799 287 Q CB 3.079 31.782 28.738 -0.059 0.000 1.445 287 Q HN 0.847 nan 8.270 nan 0.000 0.411 288 L N 1.399 122.579 121.223 -0.072 0.000 2.343 288 L HA 0.482 4.823 4.340 0.002 0.000 0.275 288 L C 0.665 177.590 176.870 0.093 0.000 1.056 288 L CA -0.686 54.156 54.840 0.004 0.000 0.804 288 L CB 1.630 43.692 42.059 0.006 0.000 1.203 288 L HN 0.847 nan 8.230 nan 0.000 0.440 289 T N -1.333 113.318 114.554 0.162 0.000 2.788 289 T HA 0.325 4.676 4.350 0.002 0.000 0.287 289 T C 1.200 175.954 174.700 0.090 0.000 1.007 289 T CA -0.142 62.030 62.100 0.120 0.000 1.005 289 T CB 1.283 70.225 68.868 0.123 0.000 1.012 289 T HN 0.644 nan 8.240 nan 0.000 0.530 290 A N 1.005 123.866 122.820 0.068 0.000 1.908 290 A HA -0.128 4.193 4.320 0.002 0.000 0.218 290 A C 2.353 179.977 177.584 0.066 0.000 1.181 290 A CA 1.576 53.648 52.037 0.058 0.000 0.627 290 A CB -0.881 18.145 19.000 0.043 0.000 0.818 290 A HN 0.975 nan 8.150 nan 0.000 0.445 291 E N -0.025 120.214 120.200 0.065 0.000 2.150 291 E HA -0.211 4.140 4.350 0.002 0.000 0.193 291 E C 0.832 177.476 176.600 0.073 0.000 0.985 291 E CA 1.299 57.735 56.400 0.061 0.000 0.814 291 E CB -0.554 29.177 29.700 0.052 0.000 0.752 291 E HN 0.526 nan 8.360 nan 0.000 0.466 292 D N 0.890 121.349 120.400 0.097 0.000 2.097 292 D HA -0.091 4.550 4.640 0.002 0.000 0.197 292 D C 2.036 178.392 176.300 0.095 0.000 0.984 292 D CA 1.067 55.135 54.000 0.114 0.000 0.826 292 D CB -0.117 40.785 40.800 0.170 0.000 0.973 292 D HN 0.128 nan 8.370 nan 0.000 0.460 293 M N 0.536 120.205 119.600 0.115 0.000 2.108 293 M HA -0.126 4.356 4.480 0.002 0.000 0.261 293 M C 2.037 178.421 176.300 0.139 0.000 1.066 293 M CA 1.245 56.648 55.300 0.171 0.000 1.107 293 M CB -0.750 31.945 32.600 0.158 0.000 1.356 293 M HN -0.032 nan 8.290 nan 0.000 0.406 294 K N -0.084 120.372 120.400 0.093 0.000 2.097 294 K HA -0.059 4.262 4.320 0.002 0.000 0.206 294 K C 2.081 178.708 176.600 0.044 0.000 1.049 294 K CA 1.364 57.694 56.287 0.070 0.000 0.933 294 K CB -0.175 32.358 32.500 0.054 0.000 0.717 294 K HN 0.305 nan 8.250 nan 0.000 0.442 295 A N 1.128 123.969 122.820 0.034 0.000 1.902 295 A HA -0.159 4.162 4.320 0.002 0.000 0.217 295 A C 2.067 179.636 177.584 -0.025 0.000 1.181 295 A CA 1.375 53.421 52.037 0.015 0.000 0.623 295 A CB -0.541 18.474 19.000 0.026 0.000 0.818 295 A HN 0.197 nan 8.150 nan 0.000 0.443 296 I N -0.258 120.257 120.570 -0.091 0.000 2.252 296 I HA -0.200 3.971 4.170 0.002 0.000 0.245 296 I C 1.771 177.736 176.117 -0.252 0.000 1.102 296 I CA 1.222 62.352 61.300 -0.284 0.000 1.385 296 I CB -0.448 37.152 38.000 -0.666 0.000 1.064 296 I HN 0.211 nan 8.210 nan 0.000 0.414 297 D N 1.164 121.517 120.400 -0.078 0.000 2.158 297 D HA -0.161 4.481 4.640 0.002 0.000 0.197 297 D C 2.181 178.507 176.300 0.043 0.000 0.995 297 D CA 1.602 55.643 54.000 0.068 0.000 0.846 297 D CB -0.505 40.371 40.800 0.127 0.000 0.941 297 D HN 0.413 nan 8.370 nan 0.000 0.456 298 G N -0.023 108.791 108.800 0.024 0.000 2.586 298 G HA2 -0.158 3.803 3.960 0.002 0.000 0.215 298 G HA3 -0.158 3.803 3.960 0.002 0.000 0.215 298 G C 1.383 176.308 174.900 0.042 0.000 1.128 298 G CA 0.067 45.186 45.100 0.031 0.000 0.774 298 G HN 0.174 nan 8.290 nan 0.000 0.543 299 L N 0.283 121.541 121.223 0.058 0.000 2.418 299 L HA 0.218 4.559 4.340 0.002 0.000 0.218 299 L C 0.757 177.734 176.870 0.180 0.000 1.125 299 L CA -0.288 54.637 54.840 0.142 0.000 0.835 299 L CB -0.352 41.829 42.059 0.202 0.000 0.953 299 L HN 0.038 nan 8.230 nan 0.000 0.454 300 D N 0.711 121.194 120.400 0.138 0.000 2.581 300 D HA -0.078 4.564 4.640 0.002 0.000 0.238 300 D C 0.968 177.312 176.300 0.074 0.000 1.145 300 D CA 0.613 54.699 54.000 0.144 0.000 0.866 300 D CB 0.519 41.388 40.800 0.114 0.000 1.151 300 D HN 0.228 nan 8.370 nan 0.000 0.500 301 R N 2.806 123.343 120.500 0.062 0.000 2.549 301 R HA 0.155 4.497 4.340 0.002 0.000 0.361 301 R C 0.418 176.682 176.300 -0.059 0.000 0.969 301 R CA -0.525 55.544 56.100 -0.051 0.000 1.158 301 R CB -0.246 29.935 30.300 -0.198 0.000 1.456 301 R HN 0.435 nan 8.270 nan 0.000 0.540 302 N N 1.613 120.339 118.700 0.043 0.000 2.727 302 N HA -0.174 4.567 4.740 0.002 0.000 0.249 302 N C -0.951 174.331 175.510 -0.379 0.000 1.048 302 N CA 0.443 53.475 53.050 -0.031 0.000 0.714 302 N CB -0.553 37.909 38.487 -0.042 0.000 0.959 302 N HN 0.300 nan 8.380 nan 0.000 0.544 303 L N 1.725 122.783 121.223 -0.276 0.000 2.264 303 L HA 0.385 4.727 4.340 0.002 0.000 0.289 303 L C -0.160 176.495 176.870 -0.359 0.000 1.044 303 L CA -0.482 54.141 54.840 -0.361 0.000 0.807 303 L CB 0.734 42.658 42.059 -0.226 0.000 1.192 303 L HN 0.123 nan 8.230 nan 0.000 0.425 304 H N 4.630 123.349 119.070 -0.584 0.000 2.552 304 H HA 0.158 4.715 4.556 0.002 0.000 0.311 304 H C -0.401 174.878 175.328 -0.082 0.000 1.071 304 H CA -0.588 55.242 56.048 -0.363 0.000 1.307 304 H CB 0.944 30.444 29.762 -0.436 0.000 1.416 304 H HN 0.681 nan 8.280 nan 0.000 0.464 305 Y N 1.653 122.192 120.300 0.398 0.000 2.286 305 Y HA -0.103 4.449 4.550 0.002 0.000 0.293 305 Y C 0.924 177.075 175.900 0.417 0.000 1.124 305 Y CA 0.485 58.790 58.100 0.341 0.000 1.178 305 Y CB 0.150 38.795 38.460 0.308 0.000 1.010 305 Y HN 0.536 nan 8.280 nan 0.000 0.536 306 F N 2.121 122.361 119.950 0.483 0.000 2.504 306 F HA 0.146 4.675 4.527 0.002 0.000 0.369 306 F C 0.340 176.377 175.800 0.396 0.000 1.082 306 F CA -0.176 58.078 58.000 0.424 0.000 1.216 306 F CB 0.213 39.440 39.000 0.378 0.000 1.108 306 F HN -0.050 nan 8.300 nan 0.000 0.554 307 N N 4.724 123.343 118.700 -0.134 0.000 2.719 307 N HA 0.005 4.746 4.740 0.002 0.000 0.243 307 N C -0.080 175.080 175.510 -0.584 0.000 1.104 307 N CA -0.114 52.813 53.050 -0.205 0.000 0.981 307 N CB 0.613 39.126 38.487 0.044 0.000 1.290 307 N HN 0.615 nan 8.380 nan 0.000 0.513 308 S N 0.248 115.623 115.700 -0.542 0.000 2.679 308 S HA 0.038 4.509 4.470 0.002 0.000 0.233 308 S C 0.788 175.446 174.600 0.096 0.000 0.951 308 S CA -0.508 57.583 58.200 -0.183 0.000 0.973 308 S CB 0.137 63.487 63.200 0.251 0.000 0.778 308 S HN 0.437 nan 8.310 nan 0.000 0.477 309 D N 2.882 123.277 120.400 -0.008 0.000 2.190 309 D HA -0.160 4.481 4.640 0.002 0.000 0.200 309 D C 1.885 178.105 176.300 -0.134 0.000 0.992 309 D CA 1.641 55.615 54.000 -0.044 0.000 0.854 309 D CB -0.342 40.438 40.800 -0.032 0.000 0.936 309 D HN 0.710 nan 8.370 nan 0.000 0.462 310 S N 0.351 115.943 115.700 -0.180 0.000 2.453 310 S HA -0.087 4.385 4.470 0.002 0.000 0.231 310 S C 1.542 175.902 174.600 -0.400 0.000 1.005 310 S CA 0.357 58.362 58.200 -0.324 0.000 0.949 310 S CB -0.554 62.372 63.200 -0.457 0.000 0.774 310 S HN 0.217 nan 8.310 nan 0.000 0.510 311 F N 1.318 121.244 119.950 -0.039 0.000 2.664 311 F HA 0.557 5.085 4.527 0.002 0.000 0.303 311 F C 2.231 177.730 175.800 -0.502 0.000 1.092 311 F CA -0.160 57.806 58.000 -0.056 0.000 1.305 311 F CB -0.234 38.790 39.000 0.040 0.000 1.054 311 F HN 0.219 nan 8.300 nan 0.000 0.565 312 A N 0.361 122.776 122.820 -0.674 0.000 1.978 312 A HA -0.217 4.104 4.320 0.002 0.000 0.220 312 A C 2.368 179.738 177.584 -0.357 0.000 1.170 312 A CA 2.137 53.528 52.037 -1.076 0.000 0.636 312 A CB -0.925 17.751 19.000 -0.539 0.000 0.810 312 A HN 0.398 nan 8.150 nan 0.000 0.448 313 S N -0.914 114.725 115.700 -0.100 0.000 2.423 313 S HA -0.116 4.356 4.470 0.002 0.000 0.231 313 S C 1.055 175.714 174.600 0.098 0.000 1.014 313 S CA 0.370 58.606 58.200 0.060 0.000 0.965 313 S CB -0.735 62.555 63.200 0.149 0.000 0.785 313 S HN 0.656 nan 8.310 nan 0.000 0.495 314 H N 4.246 123.247 119.070 -0.116 0.000 3.125 314 H HA 0.087 4.644 4.556 0.002 0.000 0.310 314 H C -1.811 173.419 175.328 -0.164 0.000 0.980 314 H CA -1.036 54.740 56.048 -0.453 0.000 1.422 314 H CB 0.832 30.090 29.762 -0.840 0.000 1.432 314 H HN 0.059 nan 8.280 nan 0.000 0.577 315 P HA -0.143 nan 4.420 nan 0.000 0.217 315 P C 0.749 178.113 177.300 0.108 0.000 1.148 315 P CA 1.237 64.341 63.100 0.006 0.000 0.828 315 P CB 0.371 32.022 31.700 -0.082 0.000 0.783 316 N N -1.881 117.007 118.700 0.313 0.000 2.322 316 N HA 0.003 4.745 4.740 0.002 0.000 0.216 316 N C -0.267 175.197 175.510 -0.076 0.000 1.144 316 N CA -0.260 52.806 53.050 0.027 0.000 0.830 316 N CB -0.639 37.795 38.487 -0.088 0.000 1.034 316 N HN 0.284 nan 8.380 nan 0.000 0.484 317 Y N 2.872 123.110 120.300 -0.103 0.000 2.745 317 Y HA 0.016 4.568 4.550 0.002 0.000 0.335 317 Y C -1.035 174.773 175.900 -0.153 0.000 1.212 317 Y CA -1.207 56.818 58.100 -0.124 0.000 1.535 317 Y CB 1.037 39.496 38.460 -0.002 0.000 1.220 317 Y HN 0.153 nan 8.280 nan 0.000 0.531 318 P HA -0.114 nan 4.420 nan 0.000 0.236 318 P C 0.009 177.015 177.300 -0.491 0.000 1.177 318 P CA 1.140 63.915 63.100 -0.542 0.000 0.773 318 P CB 0.208 31.562 31.700 -0.577 0.000 0.878 319 Y N 0.568 120.434 120.300 -0.723 0.000 2.532 319 Y HA 0.132 4.683 4.550 0.002 0.000 0.283 319 Y C 2.077 177.868 175.900 -0.182 0.000 1.181 319 Y CA -0.423 57.423 58.100 -0.424 0.000 1.256 319 Y CB -0.755 37.453 38.460 -0.421 0.000 1.112 319 Y HN 0.044 nan 8.280 nan 0.000 0.521 320 S N -2.129 113.570 115.700 -0.002 0.000 2.478 320 S HA 0.027 4.498 4.470 0.002 0.000 0.222 320 S C 0.281 174.917 174.600 0.059 0.000 1.008 320 S CA 0.056 58.322 58.200 0.111 0.000 0.928 320 S CB 0.181 63.464 63.200 0.137 0.000 0.781 320 S HN 0.167 nan 8.310 nan 0.000 0.518 321 D N 1.447 121.854 120.400 0.011 0.000 2.387 321 D HA 0.241 4.882 4.640 0.002 0.000 0.251 321 D C 1.047 177.376 176.300 0.049 0.000 1.141 321 D CA -0.560 53.431 54.000 -0.014 0.000 0.987 321 D CB 0.485 41.216 40.800 -0.115 0.000 1.116 321 D HN 0.041 nan 8.370 nan 0.000 0.491 322 E N -0.329 119.908 120.200 0.060 0.000 2.110 322 E HA -0.142 4.209 4.350 0.002 0.000 0.193 322 E C -0.349 176.422 176.600 0.284 0.000 0.988 322 E CA 1.153 57.653 56.400 0.166 0.000 0.804 322 E CB 0.233 30.059 29.700 0.209 0.000 0.745 322 E HN 0.589 nan 8.360 nan 0.000 0.458 323 Y N 0.000 120.302 120.300 0.003 0.000 2.660 323 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 323 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 323 Y CB 0.000 38.448 38.460 -0.019 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758