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 3nie_1_B DATA FIRST_RESID 19 DATA SEQUENCE AIIKNVKVPD NYEIKHLIGR GSYGYVYLAY DKNANKNVAI KKVNRMFEDL DATA SEQUENCE IDCKRILREI TILNRLKSDY IIRLHDLIIP EDLLKFDELY IVLEIADSDL DATA SEQUENCE KKLFKTPIFL TEQHVKTILY NLLLGEKFIH ESGIIHRDLK PANCLLNQDC DATA SEQUENCE SVKICDFGLA RTIXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXTSHVV DATA SEQUENCE TRWYRAPELI LLQENYTNSI DIWSTGCIFA ELLNMMKSHI NNPTNRFPLF DATA SEQUENCE PGSSCFPXXX XXXXXXXHEK SNRDQLNIIF NVIGTPPEED LKXXTKQEVI DATA SEQUENCE KYIKLFPTRD GIDLSKKYSS ISKEGIDLLE SMLRFNAQKR ITIDKALSHP DATA SEQUENCE YLKDVRKENL ENFSTEKIIL PFDDWMVLSE TQLRYIFLKE IQSFHADLII DATA SEQUENCE PAKLNIHQKS F 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.601 177.584 0.028 0.000 1.274 19 A CA 0.000 52.052 52.037 0.026 0.000 0.836 19 A CB 0.000 19.014 19.000 0.024 0.000 0.831 20 I N 0.544 121.144 120.570 0.049 0.000 2.676 20 I HA 0.152 4.325 4.170 0.005 0.000 0.259 20 I C 2.076 178.245 176.117 0.086 0.000 1.194 20 I CA 1.908 63.247 61.300 0.065 0.000 1.473 20 I CB -1.078 36.984 38.000 0.103 0.000 1.096 20 I HN 0.399 nan 8.210 nan 0.000 0.443 21 I N 1.212 121.825 120.570 0.072 0.000 2.353 21 I HA -0.177 3.996 4.170 0.005 0.000 0.248 21 I C 3.088 179.185 176.117 -0.034 0.000 1.119 21 I CA 1.613 62.931 61.300 0.029 0.000 1.417 21 I CB -1.586 36.440 38.000 0.042 0.000 1.078 21 I HN 0.532 nan 8.210 nan 0.000 0.421 22 K N 2.375 122.768 120.400 -0.012 0.000 2.044 22 K HA -0.323 4.001 4.320 0.005 0.000 0.224 22 K C 1.593 178.174 176.600 -0.033 0.000 1.056 22 K CA 2.672 58.948 56.287 -0.019 0.000 0.962 22 K CB -2.410 30.085 32.500 -0.008 0.000 0.730 22 K HN 0.745 nan 8.250 nan 0.000 0.453 23 N N -0.197 118.482 118.700 -0.035 0.000 2.334 23 N HA -0.060 4.683 4.740 0.005 0.000 0.187 23 N C 0.381 175.884 175.510 -0.011 0.000 1.016 23 N CA 1.102 54.137 53.050 -0.025 0.000 0.879 23 N CB -0.404 38.063 38.487 -0.034 0.000 0.965 23 N HN 0.306 nan 8.380 nan 0.000 0.438 24 V N 0.672 120.532 119.914 -0.090 0.000 2.405 24 V HA 0.505 4.628 4.120 0.005 0.000 0.264 24 V C 0.479 176.529 176.094 -0.073 0.000 1.048 24 V CA -0.066 62.193 62.300 -0.067 0.000 0.966 24 V CB 0.129 31.730 31.823 -0.370 0.000 1.015 24 V HN 0.523 nan 8.190 nan 0.000 0.477 25 K N 4.701 125.062 120.400 -0.066 0.000 2.507 25 K HA 0.763 5.086 4.320 0.005 0.000 0.253 25 K C -0.745 175.555 176.600 -0.500 0.000 0.969 25 K CA -0.231 55.943 56.287 -0.188 0.000 0.908 25 K CB 1.735 34.196 32.500 -0.065 0.000 1.127 25 K HN 0.989 nan 8.250 nan 0.000 0.437 26 V N -1.094 118.593 119.914 -0.380 0.000 3.160 26 V HA 0.835 4.958 4.120 0.005 0.000 0.310 26 V C -2.827 173.193 176.094 -0.124 0.000 1.181 26 V CA -2.541 59.526 62.300 -0.389 0.000 1.047 26 V CB 1.233 32.816 31.823 -0.399 0.000 1.068 26 V HN 0.564 nan 8.190 nan 0.000 0.441 27 P HA 0.206 nan 4.420 nan 0.000 0.269 27 P C 0.270 177.580 177.300 0.018 0.000 1.217 27 P CA -0.006 63.104 63.100 0.016 0.000 0.783 27 P CB 0.348 32.084 31.700 0.059 0.000 0.898 28 D N 0.466 120.851 120.400 -0.025 0.000 2.350 28 D HA -0.127 4.516 4.640 0.005 0.000 0.216 28 D C 1.358 177.621 176.300 -0.062 0.000 0.968 28 D CA 0.662 54.644 54.000 -0.030 0.000 0.894 28 D CB -0.074 40.708 40.800 -0.030 0.000 0.909 28 D HN 0.460 nan 8.370 nan 0.000 0.520 29 N N -0.204 118.410 118.700 -0.143 0.000 2.331 29 N HA -0.196 4.548 4.740 0.005 0.000 0.180 29 N C 0.106 175.434 175.510 -0.304 0.000 1.019 29 N CA 0.494 53.385 53.050 -0.265 0.000 0.881 29 N CB -0.399 37.850 38.487 -0.398 0.000 0.972 29 N HN 0.110 nan 8.380 nan 0.000 0.435 30 Y N 1.632 121.897 120.300 -0.058 0.000 2.350 30 Y HA 0.325 4.878 4.550 0.005 0.000 0.340 30 Y C 0.081 175.961 175.900 -0.033 0.000 1.006 30 Y CA -0.733 57.330 58.100 -0.060 0.000 1.166 30 Y CB 0.816 39.233 38.460 -0.071 0.000 1.168 30 Y HN -0.038 nan 8.280 nan 0.000 0.502 31 E N 3.701 123.993 120.200 0.153 0.000 2.081 31 E HA 0.283 4.636 4.350 0.005 0.000 0.276 31 E C -0.948 175.717 176.600 0.108 0.000 0.950 31 E CA -0.750 55.724 56.400 0.123 0.000 0.776 31 E CB 0.831 30.626 29.700 0.158 0.000 1.094 31 E HN 0.399 nan 8.360 nan 0.000 0.402 32 I N 3.225 123.830 120.570 0.059 0.000 2.471 32 I HA -0.049 4.124 4.170 0.005 0.000 0.286 32 I C 1.175 177.327 176.117 0.058 0.000 1.079 32 I CA 0.424 61.746 61.300 0.036 0.000 1.398 32 I CB 0.918 38.899 38.000 -0.032 0.000 1.403 32 I HN 0.279 nan 8.210 nan 0.000 0.530 33 K N 4.377 124.809 120.400 0.053 0.000 2.167 33 K HA 0.251 4.574 4.320 0.005 0.000 0.214 33 K C 0.023 176.716 176.600 0.155 0.000 1.024 33 K CA 0.875 57.206 56.287 0.074 0.000 0.951 33 K CB -0.229 32.282 32.500 0.019 0.000 0.907 33 K HN 0.942 nan 8.250 nan 0.000 0.459 34 H N -2.771 116.387 119.070 0.146 0.000 2.948 34 H HA 0.616 5.176 4.556 0.006 0.000 0.315 34 H C -1.129 174.313 175.328 0.189 0.000 1.360 34 H CA -1.168 54.977 56.048 0.163 0.000 1.125 34 H CB 0.101 29.918 29.762 0.091 0.000 1.844 34 H HN 0.094 nan 8.280 nan 0.000 0.529 35 L N 1.813 123.217 121.223 0.303 0.000 2.380 35 L HA 0.242 4.585 4.340 0.005 0.000 0.273 35 L C 0.614 177.548 176.870 0.107 0.000 1.138 35 L CA 0.075 54.922 54.840 0.010 0.000 0.832 35 L CB 0.194 42.233 42.059 -0.034 0.000 1.124 35 L HN 0.845 nan 8.230 nan 0.000 0.454 36 I N 0.686 121.233 120.570 -0.038 0.000 4.456 36 I HA 0.606 4.780 4.170 0.005 0.000 0.329 36 I C 0.556 176.645 176.117 -0.047 0.000 1.313 36 I CA 0.194 61.503 61.300 0.015 0.000 1.205 36 I CB 0.419 38.422 38.000 0.005 0.000 1.179 36 I HN 0.617 nan 8.210 nan 0.000 0.419 37 G N 2.107 110.838 108.800 -0.115 0.000 2.547 37 G HA2 0.644 4.607 3.960 0.005 0.000 0.291 37 G HA3 0.644 4.607 3.960 0.005 0.000 0.291 37 G C -1.662 173.112 174.900 -0.210 0.000 1.471 37 G CA -0.887 44.136 45.100 -0.127 0.000 0.798 37 G HN 0.514 nan 8.290 nan 0.000 0.504 38 R N -0.800 119.551 120.500 -0.248 0.000 2.680 38 R HA 0.834 5.177 4.340 0.005 0.000 0.269 38 R C -0.070 176.051 176.300 -0.298 0.000 1.026 38 R CA -0.296 55.551 56.100 -0.421 0.000 0.889 38 R CB 1.360 31.189 30.300 -0.786 0.000 1.241 38 R HN 1.240 nan 8.270 nan 0.000 0.463 39 G N -0.044 108.584 108.800 -0.287 0.000 3.212 39 G HA2 0.282 4.246 3.960 0.005 0.000 0.188 39 G HA3 0.282 4.246 3.960 0.005 0.000 0.188 39 G C -0.261 174.497 174.900 -0.238 0.000 1.254 39 G CA -0.664 44.314 45.100 -0.202 0.000 0.957 39 G HN 0.466 nan 8.290 nan 0.000 0.596 40 S N -0.805 114.758 115.700 -0.228 0.000 2.561 40 S HA 0.086 4.559 4.470 0.005 0.000 0.225 40 S C 0.968 175.177 174.600 -0.652 0.000 0.977 40 S CA 0.894 58.841 58.200 -0.422 0.000 0.926 40 S CB -0.221 62.640 63.200 -0.566 0.000 0.769 40 S HN 0.480 nan 8.310 nan 0.000 0.533 41 Y N -0.172 120.027 120.300 -0.170 0.000 2.476 41 Y HA 0.415 4.969 4.550 0.006 0.000 0.274 41 Y C 1.191 177.043 175.900 -0.080 0.000 1.120 41 Y CA -0.328 57.696 58.100 -0.126 0.000 1.214 41 Y CB 0.385 38.747 38.460 -0.163 0.000 1.285 41 Y HN 0.190 nan 8.280 nan 0.000 0.520 42 G N -1.001 107.808 108.800 0.015 0.000 2.571 42 G HA2 0.504 4.467 3.960 0.005 0.000 0.304 42 G HA3 0.504 4.467 3.960 0.005 0.000 0.304 42 G C -2.109 172.695 174.900 -0.161 0.000 1.314 42 G CA -0.497 44.604 45.100 0.001 0.000 0.975 42 G HN -0.050 nan 8.290 nan 0.000 0.485 43 Y N 0.686 120.985 120.300 -0.000 0.000 2.328 43 Y HA 0.470 5.023 4.550 0.005 0.000 0.337 43 Y C 0.293 176.111 175.900 -0.137 0.000 1.008 43 Y CA -0.413 57.631 58.100 -0.094 0.000 1.129 43 Y CB 2.203 40.648 38.460 -0.024 0.000 1.185 43 Y HN 0.290 nan 8.280 nan 0.000 0.476 44 V N 4.917 124.711 119.914 -0.201 0.000 2.459 44 V HA 0.402 4.526 4.120 0.005 0.000 0.295 44 V C -1.007 174.907 176.094 -0.299 0.000 1.029 44 V CA -1.263 60.962 62.300 -0.125 0.000 0.874 44 V CB 1.001 32.778 31.823 -0.077 0.000 0.985 44 V HN 0.561 nan 8.190 nan 0.000 0.438 45 Y N 3.318 123.632 120.300 0.024 0.000 2.425 45 Y HA 0.593 5.146 4.550 0.006 0.000 0.344 45 Y C -0.169 175.689 175.900 -0.070 0.000 0.969 45 Y CA -0.996 57.100 58.100 -0.006 0.000 1.052 45 Y CB 1.957 40.429 38.460 0.019 0.000 1.215 45 Y HN 0.548 nan 8.280 nan 0.000 0.451 46 L N 3.266 124.469 121.223 -0.033 0.000 2.410 46 L HA 0.673 5.016 4.340 0.005 0.000 0.273 46 L C -0.305 176.544 176.870 -0.036 0.000 1.152 46 L CA 0.226 54.997 54.840 -0.115 0.000 0.855 46 L CB -0.151 41.688 42.059 -0.366 0.000 1.129 46 L HN 0.727 nan 8.230 nan 0.000 0.463 47 A N 4.425 127.251 122.820 0.011 0.000 2.498 47 A HA 0.521 4.844 4.320 0.005 0.000 0.298 47 A C -1.907 175.760 177.584 0.138 0.000 1.075 47 A CA -0.556 51.525 52.037 0.072 0.000 0.714 47 A CB 0.885 19.923 19.000 0.064 0.000 1.299 47 A HN 0.647 nan 8.150 nan 0.000 0.407 48 Y N 1.438 121.765 120.300 0.045 0.000 2.335 48 Y HA 0.487 5.040 4.550 0.005 0.000 0.339 48 Y C -0.328 175.615 175.900 0.072 0.000 0.987 48 Y CA -0.954 57.169 58.100 0.039 0.000 1.140 48 Y CB 1.102 39.574 38.460 0.020 0.000 1.173 48 Y HN 0.676 nan 8.280 nan 0.000 0.486 49 D N 5.572 125.716 120.400 -0.427 0.000 2.365 49 D HA 0.135 4.779 4.640 0.005 0.000 0.237 49 D C 0.541 176.385 176.300 -0.759 0.000 1.190 49 D CA 0.099 53.841 54.000 -0.431 0.000 0.867 49 D CB 0.925 41.623 40.800 -0.171 0.000 1.050 49 D HN 0.712 nan 8.370 nan 0.000 0.491 50 K N 2.445 122.480 120.400 -0.608 0.000 2.147 50 K HA -0.115 4.208 4.320 0.005 0.000 0.205 50 K C 1.071 177.511 176.600 -0.268 0.000 1.049 50 K CA 0.766 56.798 56.287 -0.424 0.000 0.936 50 K CB 0.164 32.560 32.500 -0.174 0.000 0.722 50 K HN 0.371 nan 8.250 nan 0.000 0.446 51 N N 0.535 119.082 118.700 -0.254 0.000 2.300 51 N HA -0.073 4.670 4.740 0.005 0.000 0.179 51 N C 1.110 176.560 175.510 -0.101 0.000 1.016 51 N CA 0.984 53.942 53.050 -0.153 0.000 0.876 51 N CB 0.115 38.508 38.487 -0.155 0.000 0.979 51 N HN 0.129 nan 8.380 nan 0.000 0.432 52 A N -0.264 122.495 122.820 -0.100 0.000 2.465 52 A HA 0.303 4.626 4.320 0.005 0.000 0.255 52 A C 0.843 178.396 177.584 -0.051 0.000 1.274 52 A CA 0.506 52.527 52.037 -0.026 0.000 0.920 52 A CB -1.382 17.679 19.000 0.100 0.000 1.033 52 A HN 0.372 nan 8.150 nan 0.000 0.516 53 N N -0.310 118.312 118.700 -0.130 0.000 2.702 53 N HA -0.161 4.582 4.740 0.005 0.000 0.261 53 N C -0.016 175.549 175.510 0.093 0.000 0.965 53 N CA 1.536 54.573 53.050 -0.021 0.000 0.795 53 N CB -1.784 36.777 38.487 0.123 0.000 0.909 53 N HN 0.532 nan 8.380 nan 0.000 0.546 54 K N -0.743 119.603 120.400 -0.090 0.000 2.482 54 K HA 0.648 4.971 4.320 0.005 0.000 0.257 54 K C -0.835 175.795 176.600 0.049 0.000 0.969 54 K CA -0.868 55.440 56.287 0.035 0.000 0.842 54 K CB 1.671 34.161 32.500 -0.018 0.000 1.359 54 K HN 0.602 nan 8.250 nan 0.000 0.441 55 N N 0.770 119.540 118.700 0.117 0.000 2.498 55 N HA 0.511 5.254 4.740 0.005 0.000 0.287 55 N C -0.548 174.943 175.510 -0.031 0.000 1.097 55 N CA -0.448 52.658 53.050 0.093 0.000 0.973 55 N CB 1.417 39.960 38.487 0.093 0.000 1.153 55 N HN 0.521 nan 8.380 nan 0.000 0.472 56 V N -1.737 118.144 119.914 -0.055 0.000 3.102 56 V HA 0.952 5.075 4.120 0.005 0.000 0.312 56 V C -0.522 175.534 176.094 -0.063 0.000 1.135 56 V CA -1.288 60.941 62.300 -0.120 0.000 1.022 56 V CB 1.464 33.135 31.823 -0.254 0.000 1.056 56 V HN 0.627 nan 8.190 nan 0.000 0.436 57 A N 2.660 125.446 122.820 -0.056 0.000 2.292 57 A HA 0.875 5.199 4.320 0.005 0.000 0.319 57 A C -0.496 177.075 177.584 -0.023 0.000 1.206 57 A CA -0.629 51.395 52.037 -0.022 0.000 0.835 57 A CB 0.403 19.396 19.000 -0.012 0.000 1.164 57 A HN 0.886 nan 8.150 nan 0.000 0.505 58 I N 2.691 123.277 120.570 0.025 0.000 2.359 58 I HA 0.256 4.429 4.170 0.005 0.000 0.284 58 I C 0.215 176.425 176.117 0.157 0.000 1.018 58 I CA -0.336 60.988 61.300 0.040 0.000 1.173 58 I CB 1.478 39.475 38.000 -0.005 0.000 1.326 58 I HN 0.636 nan 8.210 nan 0.000 0.462 59 K N 7.210 127.667 120.400 0.095 0.000 2.276 59 K HA 0.277 4.600 4.320 0.005 0.000 0.285 59 K C -0.441 176.198 176.600 0.065 0.000 1.062 59 K CA -0.522 55.822 56.287 0.095 0.000 0.918 59 K CB 0.940 33.463 32.500 0.040 0.000 1.055 59 K HN 0.457 nan 8.250 nan 0.000 0.477 60 K N 4.124 124.575 120.400 0.085 0.000 2.240 60 K HA 0.233 4.557 4.320 0.005 0.000 0.271 60 K C -1.246 175.317 176.600 -0.063 0.000 1.018 60 K CA -0.654 55.541 56.287 -0.153 0.000 0.874 60 K CB 1.279 33.677 32.500 -0.170 0.000 1.098 60 K HN 0.304 nan 8.250 nan 0.000 0.458 61 V N 4.921 124.756 119.914 -0.132 0.000 2.384 61 V HA 0.263 4.386 4.120 0.005 0.000 0.287 61 V C -0.081 175.966 176.094 -0.079 0.000 1.020 61 V CA -1.026 61.244 62.300 -0.050 0.000 0.850 61 V CB 1.388 33.184 31.823 -0.045 0.000 0.987 61 V HN 0.787 nan 8.190 nan 0.000 0.436 62 N N 3.802 122.495 118.700 -0.011 0.000 2.489 62 N HA 0.420 5.164 4.740 0.005 0.000 0.284 62 N C 0.141 175.653 175.510 0.002 0.000 1.158 62 N CA -0.628 52.414 53.050 -0.013 0.000 0.965 62 N CB 1.209 39.707 38.487 0.019 0.000 1.195 62 N HN 0.491 nan 8.380 nan 0.000 0.506 63 R N 0.429 120.928 120.500 -0.002 0.000 3.422 63 R HA -0.172 4.171 4.340 0.005 0.000 0.267 63 R C 1.117 177.402 176.300 -0.025 0.000 1.074 63 R CA 0.477 56.582 56.100 0.008 0.000 0.718 63 R CB -2.565 27.753 30.300 0.029 0.000 1.157 63 R HN 0.785 nan 8.270 nan 0.000 0.440 64 M N -3.811 115.721 119.600 -0.113 0.000 2.558 64 M HA 0.148 4.631 4.480 0.005 0.000 0.255 64 M C 0.861 176.875 176.300 -0.477 0.000 1.113 64 M CA 1.427 56.550 55.300 -0.294 0.000 1.097 64 M CB 0.061 32.386 32.600 -0.458 0.000 1.426 64 M HN 0.006 nan 8.290 nan 0.000 0.488 65 F N 0.854 120.727 119.950 -0.128 0.000 2.721 65 F HA 0.294 4.824 4.527 0.006 0.000 0.301 65 F C 2.250 178.011 175.800 -0.066 0.000 1.096 65 F CA 0.037 57.967 58.000 -0.118 0.000 1.308 65 F CB -0.136 38.752 39.000 -0.186 0.000 1.086 65 F HN 0.240 nan 8.300 nan 0.000 0.587 66 E N 0.355 120.606 120.200 0.085 0.000 2.097 66 E HA -0.231 4.122 4.350 0.005 0.000 0.196 66 E C 0.237 176.866 176.600 0.048 0.000 1.000 66 E CA 1.139 57.572 56.400 0.055 0.000 0.804 66 E CB 0.100 29.822 29.700 0.036 0.000 0.740 66 E HN 0.107 nan 8.360 nan 0.000 0.454 67 D N -0.993 119.434 120.400 0.045 0.000 2.492 67 D HA 0.123 4.766 4.640 0.005 0.000 0.248 67 D C 0.614 176.933 176.300 0.033 0.000 1.101 67 D CA -0.270 53.760 54.000 0.050 0.000 0.840 67 D CB 1.516 42.365 40.800 0.082 0.000 1.209 67 D HN 0.038 nan 8.370 nan 0.000 0.524 68 L N 3.609 124.852 121.223 0.033 0.000 2.418 68 L HA 0.035 4.379 4.340 0.005 0.000 0.218 68 L C 2.043 178.909 176.870 -0.006 0.000 1.125 68 L CA 0.039 54.891 54.840 0.020 0.000 0.835 68 L CB 0.051 42.129 42.059 0.032 0.000 0.953 68 L HN 0.500 nan 8.230 nan 0.000 0.454 69 I N 0.181 120.758 120.570 0.011 0.000 2.233 69 I HA -0.227 3.946 4.170 0.005 0.000 0.243 69 I C 2.063 178.174 176.117 -0.010 0.000 1.093 69 I CA 1.395 62.698 61.300 0.006 0.000 1.380 69 I CB -0.817 37.205 38.000 0.036 0.000 1.067 69 I HN 0.267 nan 8.210 nan 0.000 0.413 70 D N 0.337 120.754 120.400 0.028 0.000 2.149 70 D HA -0.202 4.441 4.640 0.005 0.000 0.198 70 D C 2.301 178.546 176.300 -0.091 0.000 0.990 70 D CA 1.062 55.059 54.000 -0.005 0.000 0.839 70 D CB -0.498 40.398 40.800 0.161 0.000 0.948 70 D HN 0.339 nan 8.370 nan 0.000 0.460 71 C N 0.897 120.148 119.300 -0.081 0.000 2.432 71 C HA -0.147 4.317 4.460 0.005 0.000 0.277 71 C C 2.772 177.732 174.990 -0.049 0.000 1.249 71 C CA 1.559 60.502 59.018 -0.124 0.000 1.725 71 C CB -0.736 26.905 27.740 -0.165 0.000 2.028 71 C HN 0.212 nan 8.230 nan 0.000 0.477 72 K N 0.242 120.581 120.400 -0.102 0.000 2.148 72 K HA -0.078 4.245 4.320 0.005 0.000 0.204 72 K C 2.335 178.844 176.600 -0.151 0.000 1.050 72 K CA 1.531 57.705 56.287 -0.188 0.000 0.942 72 K CB -0.717 31.669 32.500 -0.191 0.000 0.724 72 K HN 0.762 nan 8.250 nan 0.000 0.446 73 R N -0.069 120.354 120.500 -0.128 0.000 2.094 73 R HA -0.061 4.283 4.340 0.005 0.000 0.239 73 R C 2.350 178.567 176.300 -0.138 0.000 1.137 73 R CA 2.338 58.343 56.100 -0.159 0.000 0.943 73 R CB -0.475 29.649 30.300 -0.292 0.000 0.850 73 R HN 0.444 nan 8.270 nan 0.000 0.433 74 I N 0.687 121.191 120.570 -0.110 0.000 2.546 74 I HA -0.233 3.940 4.170 0.005 0.000 0.255 74 I C 2.166 178.313 176.117 0.050 0.000 1.163 74 I CA 0.328 61.618 61.300 -0.015 0.000 1.457 74 I CB -0.051 37.973 38.000 0.040 0.000 1.092 74 I HN 0.233 nan 8.210 nan 0.000 0.434 75 L N 0.756 121.926 121.223 -0.089 0.000 2.109 75 L HA -0.113 4.230 4.340 0.005 0.000 0.207 75 L C 2.519 179.328 176.870 -0.101 0.000 1.086 75 L CA 1.660 56.262 54.840 -0.398 0.000 0.760 75 L CB -0.533 41.051 42.059 -0.791 0.000 0.910 75 L HN 0.043 nan 8.230 nan 0.000 0.437 76 R N -0.568 119.934 120.500 0.004 0.000 2.092 76 R HA -0.180 4.163 4.340 0.005 0.000 0.231 76 R C 2.284 178.623 176.300 0.066 0.000 1.119 76 R CA 1.483 57.656 56.100 0.121 0.000 0.970 76 R CB -0.156 30.217 30.300 0.122 0.000 0.864 76 R HN 0.585 nan 8.270 nan 0.000 0.440 77 E N 0.789 121.011 120.200 0.038 0.000 2.031 77 E HA -0.216 4.138 4.350 0.005 0.000 0.193 77 E C 1.934 178.581 176.600 0.078 0.000 0.994 77 E CA 1.866 58.312 56.400 0.076 0.000 0.800 77 E CB -0.218 29.504 29.700 0.037 0.000 0.752 77 E HN 0.572 nan 8.360 nan 0.000 0.447 78 I N -0.467 120.136 120.570 0.056 0.000 2.500 78 I HA -0.083 4.090 4.170 0.005 0.000 0.252 78 I C 2.447 178.594 176.117 0.050 0.000 1.142 78 I CA 1.454 62.791 61.300 0.062 0.000 1.451 78 I CB -0.723 37.325 38.000 0.080 0.000 1.093 78 I HN 0.100 nan 8.210 nan 0.000 0.430 79 T N -0.037 114.535 114.554 0.031 0.000 2.857 79 T HA 0.016 4.369 4.350 0.005 0.000 0.266 79 T C 1.900 176.590 174.700 -0.018 0.000 1.048 79 T CA 1.175 63.290 62.100 0.026 0.000 1.139 79 T CB -0.667 68.234 68.868 0.056 0.000 0.874 79 T HN 0.402 nan 8.240 nan 0.000 0.455 80 I N 1.001 121.542 120.570 -0.048 0.000 2.110 80 I HA -0.067 4.106 4.170 0.005 0.000 0.236 80 I C 2.660 178.655 176.117 -0.205 0.000 1.068 80 I CA 1.153 62.363 61.300 -0.149 0.000 1.333 80 I CB -0.445 37.438 38.000 -0.195 0.000 1.054 80 I HN 0.174 nan 8.210 nan 0.000 0.402 81 L N 0.694 121.801 121.223 -0.194 0.000 2.085 81 L HA -0.349 3.994 4.340 0.005 0.000 0.218 81 L C 2.264 179.118 176.870 -0.027 0.000 1.080 81 L CA 1.712 56.484 54.840 -0.114 0.000 0.776 81 L CB -0.812 41.269 42.059 0.036 0.000 0.891 81 L HN 0.416 nan 8.230 nan 0.000 0.437 82 N N 0.229 118.942 118.700 0.022 0.000 2.453 82 N HA -0.126 4.617 4.740 0.005 0.000 0.183 82 N C 1.366 176.884 175.510 0.014 0.000 1.041 82 N CA 1.083 54.179 53.050 0.077 0.000 0.900 82 N CB 0.104 38.664 38.487 0.122 0.000 0.961 82 N HN 0.281 nan 8.380 nan 0.000 0.443 83 R N -0.826 119.658 120.500 -0.027 0.000 2.546 83 R HA 0.337 4.681 4.340 0.005 0.000 0.320 83 R C -0.490 175.802 176.300 -0.014 0.000 1.021 83 R CA -0.144 55.937 56.100 -0.031 0.000 1.088 83 R CB 0.703 30.974 30.300 -0.049 0.000 1.278 83 R HN 0.063 nan 8.270 nan 0.000 0.557 84 L N 1.042 122.258 121.223 -0.011 0.000 2.329 84 L HA 0.473 4.816 4.340 0.005 0.000 0.279 84 L C -0.266 176.645 176.870 0.068 0.000 1.014 84 L CA -0.671 54.221 54.840 0.087 0.000 0.814 84 L CB 1.767 43.839 42.059 0.021 0.000 1.257 84 L HN -0.123 nan 8.230 nan 0.000 0.424 85 K N 2.630 123.114 120.400 0.139 0.000 2.604 85 K HA 0.586 4.909 4.320 0.005 0.000 0.247 85 K C -1.211 175.282 176.600 -0.178 0.000 0.956 85 K CA -0.319 55.969 56.287 0.001 0.000 0.896 85 K CB 2.101 34.622 32.500 0.035 0.000 1.131 85 K HN 0.527 nan 8.250 nan 0.000 0.440 86 S N 1.518 116.985 115.700 -0.388 0.000 2.580 86 S HA 0.113 4.586 4.470 0.005 0.000 0.281 86 S C -0.699 173.603 174.600 -0.496 0.000 1.129 86 S CA -0.580 57.188 58.200 -0.720 0.000 0.862 86 S CB 1.166 63.411 63.200 -1.591 0.000 1.090 86 S HN 0.549 nan 8.310 nan 0.000 0.451 87 D N 1.629 121.694 120.400 -0.559 0.000 2.347 87 D HA 0.069 4.712 4.640 0.005 0.000 0.215 87 D C 0.776 176.959 176.300 -0.196 0.000 0.976 87 D CA 1.004 54.803 54.000 -0.335 0.000 0.884 87 D CB -0.040 40.585 40.800 -0.293 0.000 0.915 87 D HN 0.601 nan 8.370 nan 0.000 0.526 88 Y N -0.085 120.095 120.300 -0.200 0.000 2.546 88 Y HA 0.159 4.712 4.550 0.005 0.000 0.287 88 Y C 0.877 176.734 175.900 -0.071 0.000 1.158 88 Y CA -0.286 57.736 58.100 -0.129 0.000 1.307 88 Y CB 0.175 38.569 38.460 -0.109 0.000 1.036 88 Y HN -0.138 nan 8.280 nan 0.000 0.532 89 I N 0.157 120.731 120.570 0.008 0.000 2.569 89 I HA 0.207 4.380 4.170 0.005 0.000 0.296 89 I C -0.296 175.865 176.117 0.074 0.000 1.028 89 I CA -1.799 59.562 61.300 0.103 0.000 1.082 89 I CB 1.953 40.003 38.000 0.084 0.000 1.264 89 I HN -0.196 nan 8.210 nan 0.000 0.429 90 I N 5.525 126.181 120.570 0.144 0.000 2.618 90 I HA 0.080 4.253 4.170 0.005 0.000 0.284 90 I C 0.650 176.823 176.117 0.092 0.000 1.146 90 I CA 0.337 61.699 61.300 0.103 0.000 1.425 90 I CB 0.134 38.201 38.000 0.112 0.000 1.383 90 I HN 0.478 nan 8.210 nan 0.000 0.562 91 R N 5.875 126.416 120.500 0.068 0.000 2.500 91 R HA 0.462 4.805 4.340 0.005 0.000 0.275 91 R C -1.059 175.312 176.300 0.118 0.000 1.051 91 R CA -0.951 55.196 56.100 0.078 0.000 1.088 91 R CB 0.737 31.078 30.300 0.068 0.000 1.063 91 R HN 0.446 nan 8.270 nan 0.000 0.511 92 L N 2.524 123.836 121.223 0.148 0.000 2.259 92 L HA 0.174 4.517 4.340 0.005 0.000 0.288 92 L C 0.663 177.687 176.870 0.256 0.000 1.051 92 L CA 0.152 55.093 54.840 0.168 0.000 0.824 92 L CB 0.578 42.754 42.059 0.194 0.000 1.206 92 L HN 0.659 nan 8.230 nan 0.000 0.429 93 H N 2.542 121.660 119.070 0.081 0.000 2.384 93 H HA 0.205 4.764 4.556 0.006 0.000 0.300 93 H C -0.251 175.141 175.328 0.107 0.000 1.057 93 H CA 1.156 57.281 56.048 0.129 0.000 1.370 93 H CB 0.587 30.396 29.762 0.079 0.000 1.417 93 H HN 0.693 nan 8.280 nan 0.000 0.527 94 D N -0.924 119.390 120.400 -0.142 0.000 2.623 94 D HA 0.234 4.877 4.640 0.005 0.000 0.241 94 D C -1.693 174.224 176.300 -0.639 0.000 1.241 94 D CA -0.586 53.136 54.000 -0.464 0.000 0.788 94 D CB 1.401 42.257 40.800 0.092 0.000 1.413 94 D HN 0.184 nan 8.370 nan 0.000 0.429 95 L N 2.649 123.460 121.223 -0.686 0.000 2.343 95 L HA 0.472 4.815 4.340 0.005 0.000 0.278 95 L C -0.043 176.795 176.870 -0.052 0.000 0.996 95 L CA -0.900 53.764 54.840 -0.292 0.000 0.831 95 L CB 1.557 43.465 42.059 -0.253 0.000 1.232 95 L HN 0.350 nan 8.230 nan 0.000 0.413 96 I N 3.853 124.396 120.570 -0.045 0.000 2.575 96 I HA 0.163 4.336 4.170 0.005 0.000 0.285 96 I C 0.550 176.572 176.117 -0.158 0.000 1.085 96 I CA -0.144 61.117 61.300 -0.064 0.000 1.403 96 I CB 1.118 39.078 38.000 -0.068 0.000 1.409 96 I HN 0.482 nan 8.210 nan 0.000 0.557 97 I N 7.326 127.728 120.570 -0.281 0.000 2.533 97 I HA 0.103 4.276 4.170 0.005 0.000 0.284 97 I C -1.835 174.150 176.117 -0.221 0.000 1.109 97 I CA -1.400 59.722 61.300 -0.298 0.000 1.412 97 I CB 0.153 37.948 38.000 -0.342 0.000 1.396 97 I HN 0.314 nan 8.210 nan 0.000 0.543 98 P HA 0.071 nan 4.420 nan 0.000 0.271 98 P C 0.692 177.925 177.300 -0.111 0.000 1.218 98 P CA -0.214 62.755 63.100 -0.218 0.000 0.780 98 P CB 0.728 32.122 31.700 -0.510 0.000 0.901 99 E N -0.396 119.786 120.200 -0.029 0.000 2.077 99 E HA -0.136 4.218 4.350 0.005 0.000 0.193 99 E C 0.675 177.283 176.600 0.014 0.000 0.989 99 E CA 1.450 57.845 56.400 -0.009 0.000 0.800 99 E CB -0.454 29.254 29.700 0.014 0.000 0.746 99 E HN 0.590 nan 8.360 nan 0.000 0.452 100 D N -0.209 120.228 120.400 0.062 0.000 2.473 100 D HA 0.167 4.810 4.640 0.005 0.000 0.226 100 D C 0.964 177.368 176.300 0.174 0.000 1.089 100 D CA -0.143 53.914 54.000 0.096 0.000 0.883 100 D CB 0.574 41.436 40.800 0.103 0.000 1.029 100 D HN 0.122 nan 8.370 nan 0.000 0.517 101 L N 2.814 124.102 121.223 0.108 0.000 2.187 101 L HA -0.182 4.162 4.340 0.005 0.000 0.213 101 L C 1.998 179.054 176.870 0.309 0.000 1.100 101 L CA 0.953 55.881 54.840 0.147 0.000 0.765 101 L CB -0.044 42.055 42.059 0.067 0.000 0.904 101 L HN 0.439 nan 8.230 nan 0.000 0.437 102 L N -1.256 120.074 121.223 0.179 0.000 2.253 102 L HA -0.054 4.289 4.340 0.005 0.000 0.205 102 L C 2.188 179.037 176.870 -0.035 0.000 1.078 102 L CA 0.651 55.536 54.840 0.075 0.000 0.805 102 L CB -0.091 41.983 42.059 0.024 0.000 0.963 102 L HN -0.150 nan 8.230 nan 0.000 0.459 103 K N -0.093 120.314 120.400 0.011 0.000 2.387 103 K HA 0.221 4.544 4.320 0.005 0.000 0.203 103 K C 0.017 176.574 176.600 -0.071 0.000 1.030 103 K CA -0.530 55.705 56.287 -0.088 0.000 1.099 103 K CB -0.398 32.081 32.500 -0.034 0.000 0.863 103 K HN 0.260 nan 8.250 nan 0.000 0.529 104 F N 0.172 120.100 119.950 -0.037 0.000 2.578 104 F HA 0.280 4.810 4.527 0.005 0.000 0.376 104 F C 0.700 176.561 175.800 0.102 0.000 1.085 104 F CA -0.378 57.636 58.000 0.023 0.000 1.260 104 F CB 0.485 39.503 39.000 0.030 0.000 1.095 104 F HN -0.081 nan 8.300 nan 0.000 0.573 105 D N 1.260 121.750 120.400 0.150 0.000 2.469 105 D HA 0.093 4.736 4.640 0.005 0.000 0.215 105 D C -0.773 175.568 176.300 0.068 0.000 1.154 105 D CA 0.380 54.449 54.000 0.115 0.000 0.832 105 D CB 0.427 41.268 40.800 0.068 0.000 1.008 105 D HN 0.633 nan 8.370 nan 0.000 0.506 106 E N -0.907 119.366 120.200 0.121 0.000 2.340 106 E HA 0.580 4.933 4.350 0.005 0.000 0.273 106 E C -1.274 175.342 176.600 0.027 0.000 0.891 106 E CA -1.148 55.253 56.400 0.001 0.000 0.757 106 E CB 2.053 31.714 29.700 -0.065 0.000 1.231 106 E HN 0.083 nan 8.360 nan 0.000 0.439 107 L N 1.205 122.360 121.223 -0.112 0.000 2.362 107 L HA 0.622 4.965 4.340 0.005 0.000 0.271 107 L C -1.671 175.084 176.870 -0.191 0.000 1.002 107 L CA -1.158 53.631 54.840 -0.085 0.000 0.818 107 L CB 1.722 43.740 42.059 -0.069 0.000 1.298 107 L HN 0.832 nan 8.230 nan 0.000 0.420 108 Y N 5.233 125.499 120.300 -0.057 0.000 2.369 108 Y HA 0.559 5.112 4.550 0.005 0.000 0.337 108 Y C -0.164 175.680 175.900 -0.093 0.000 0.961 108 Y CA -0.347 57.710 58.100 -0.072 0.000 1.186 108 Y CB 1.160 39.554 38.460 -0.109 0.000 1.139 108 Y HN 0.355 nan 8.280 nan 0.000 0.494 109 I N 4.587 125.184 120.570 0.044 0.000 2.339 109 I HA 0.337 4.510 4.170 0.005 0.000 0.290 109 I C -0.817 175.281 176.117 -0.031 0.000 0.994 109 I CA -0.942 60.351 61.300 -0.012 0.000 1.191 109 I CB 1.238 39.239 38.000 0.003 0.000 1.343 109 I HN 0.223 nan 8.210 nan 0.000 0.458 110 V N 7.708 127.575 119.914 -0.078 0.000 2.350 110 V HA 0.425 4.548 4.120 0.005 0.000 0.276 110 V C 0.137 176.237 176.094 0.009 0.000 1.028 110 V CA -0.408 61.847 62.300 -0.074 0.000 0.860 110 V CB 1.076 32.840 31.823 -0.098 0.000 0.990 110 V HN 0.502 nan 8.190 nan 0.000 0.453 111 L N 2.732 123.957 121.223 0.003 0.000 2.322 111 L HA 0.557 4.900 4.340 0.005 0.000 0.269 111 L C 0.581 177.458 176.870 0.013 0.000 1.012 111 L CA -0.728 54.135 54.840 0.039 0.000 0.815 111 L CB 1.597 43.677 42.059 0.036 0.000 1.295 111 L HN 0.596 nan 8.230 nan 0.000 0.438 112 E N 1.388 121.616 120.200 0.047 0.000 2.529 112 E HA -0.039 4.314 4.350 0.005 0.000 0.259 112 E C -0.624 175.976 176.600 0.000 0.000 0.966 112 E CA -0.358 56.055 56.400 0.021 0.000 0.937 112 E CB 0.837 30.564 29.700 0.046 0.000 0.923 112 E HN 0.314 nan 8.360 nan 0.000 0.468 113 I N 3.854 124.414 120.570 -0.017 0.000 2.634 113 I HA 0.195 4.368 4.170 0.005 0.000 0.284 113 I C -0.333 175.782 176.117 -0.003 0.000 1.124 113 I CA 0.426 61.719 61.300 -0.013 0.000 1.417 113 I CB 0.859 38.852 38.000 -0.012 0.000 1.396 113 I HN 0.555 nan 8.210 nan 0.000 0.571 114 A N 5.377 128.193 122.820 -0.006 0.000 2.354 114 A HA 0.474 4.797 4.320 0.005 0.000 0.321 114 A C 0.484 178.061 177.584 -0.010 0.000 1.125 114 A CA -0.567 51.465 52.037 -0.008 0.000 0.799 114 A CB 0.662 19.653 19.000 -0.014 0.000 1.293 114 A HN 0.754 nan 8.150 nan 0.000 0.452 115 D N -0.043 120.350 120.400 -0.012 0.000 2.123 115 D HA 0.065 4.708 4.640 0.005 0.000 0.200 115 D C 0.909 177.198 176.300 -0.019 0.000 0.976 115 D CA 2.017 56.011 54.000 -0.010 0.000 0.831 115 D CB 0.423 41.215 40.800 -0.013 0.000 0.974 115 D HN 0.435 nan 8.370 nan 0.000 0.469 116 S N -1.025 114.653 115.700 -0.038 0.000 2.930 116 S HA 0.388 4.861 4.470 0.005 0.000 0.306 116 S C -2.097 172.455 174.600 -0.080 0.000 1.238 116 S CA -0.416 57.750 58.200 -0.056 0.000 1.000 116 S CB 1.180 64.340 63.200 -0.066 0.000 1.342 116 S HN 0.168 nan 8.310 nan 0.000 0.575 117 D N -0.613 119.717 120.400 -0.117 0.000 2.639 117 D HA 0.373 5.017 4.640 0.005 0.000 0.271 117 D C 0.664 176.813 176.300 -0.253 0.000 1.254 117 D CA -0.844 53.064 54.000 -0.153 0.000 0.810 117 D CB 0.019 40.740 40.800 -0.131 0.000 1.351 117 D HN 0.356 nan 8.370 nan 0.000 0.427 118 L N -0.212 120.815 121.223 -0.326 0.000 2.141 118 L HA -0.056 4.287 4.340 0.005 0.000 0.209 118 L C 2.416 178.754 176.870 -0.888 0.000 1.094 118 L CA 1.005 55.456 54.840 -0.649 0.000 0.763 118 L CB -0.380 41.362 42.059 -0.527 0.000 0.908 118 L HN 0.563 nan 8.230 nan 0.000 0.437 119 K N 0.814 120.972 120.400 -0.404 0.000 2.026 119 K HA -0.197 4.126 4.320 0.005 0.000 0.208 119 K C 2.113 178.634 176.600 -0.132 0.000 1.048 119 K CA 1.395 57.577 56.287 -0.175 0.000 0.929 119 K CB 0.112 32.578 32.500 -0.057 0.000 0.713 119 K HN 0.214 nan 8.250 nan 0.000 0.439 120 K N 0.645 120.955 120.400 -0.149 0.000 2.026 120 K HA -0.171 4.152 4.320 0.005 0.000 0.208 120 K C 2.128 178.656 176.600 -0.121 0.000 1.048 120 K CA 1.234 57.463 56.287 -0.097 0.000 0.929 120 K CB -0.289 32.158 32.500 -0.087 0.000 0.713 120 K HN 0.076 nan 8.250 nan 0.000 0.439 121 L N 0.878 121.955 121.223 -0.244 0.000 1.997 121 L HA -0.205 4.138 4.340 0.005 0.000 0.216 121 L C 1.889 178.725 176.870 -0.058 0.000 1.074 121 L CA 1.865 56.575 54.840 -0.216 0.000 0.763 121 L CB -0.578 41.273 42.059 -0.347 0.000 0.890 121 L HN 0.046 nan 8.230 nan 0.000 0.434 122 F N -0.021 119.932 119.950 0.004 0.000 2.365 122 F HA -0.068 4.462 4.527 0.005 0.000 0.300 122 F C 2.310 178.110 175.800 0.000 0.000 1.090 122 F CA 0.862 58.869 58.000 0.011 0.000 1.408 122 F CB -0.985 38.041 39.000 0.043 0.000 1.060 122 F HN 0.175 nan 8.300 nan 0.000 0.534 123 K N -0.240 120.252 120.400 0.153 0.000 2.314 123 K HA 0.009 4.332 4.320 0.005 0.000 0.198 123 K C 1.105 177.723 176.600 0.030 0.000 1.045 123 K CA 0.666 57.008 56.287 0.091 0.000 0.988 123 K CB -0.196 32.349 32.500 0.074 0.000 0.783 123 K HN 0.284 nan 8.250 nan 0.000 0.484 124 T N 0.254 114.812 114.554 0.006 0.000 2.860 124 T HA 0.136 4.489 4.350 0.005 0.000 0.299 124 T C -2.229 172.421 174.700 -0.083 0.000 1.045 124 T CA -1.566 60.514 62.100 -0.034 0.000 1.071 124 T CB 0.967 69.810 68.868 -0.043 0.000 0.985 124 T HN -0.148 nan 8.240 nan 0.000 0.537 125 P HA 0.313 nan 4.420 nan 0.000 0.253 125 P C -0.399 176.724 177.300 -0.295 0.000 1.508 125 P CA -0.331 62.656 63.100 -0.188 0.000 0.883 125 P CB -0.227 31.405 31.700 -0.114 0.000 1.519 126 I N 0.192 120.613 120.570 -0.247 0.000 2.499 126 I HA 0.266 4.439 4.170 0.005 0.000 0.296 126 I C 0.615 176.527 176.117 -0.343 0.000 0.992 126 I CA -1.361 59.814 61.300 -0.209 0.000 1.297 126 I CB -0.033 37.925 38.000 -0.070 0.000 1.410 126 I HN -0.133 nan 8.210 nan 0.000 0.507 127 F N 4.910 124.894 119.950 0.058 0.000 2.425 127 F HA 0.527 5.056 4.527 0.003 0.000 0.331 127 F C 0.220 176.086 175.800 0.110 0.000 1.085 127 F CA -0.596 57.447 58.000 0.071 0.000 1.028 127 F CB 1.016 40.047 39.000 0.051 0.000 1.177 127 F HN 0.069 nan 8.300 nan 0.000 0.487 128 L N 1.844 123.272 121.223 0.342 0.000 2.329 128 L HA 0.463 4.806 4.340 0.005 0.000 0.279 128 L C 0.273 177.310 176.870 0.279 0.000 1.014 128 L CA -0.945 54.107 54.840 0.354 0.000 0.814 128 L CB 2.176 44.414 42.059 0.298 0.000 1.257 128 L HN 0.752 nan 8.230 nan 0.000 0.424 129 T N -2.231 112.461 114.554 0.230 0.000 2.802 129 T HA -0.006 4.347 4.350 0.005 0.000 0.305 129 T C 0.902 175.627 174.700 0.042 0.000 1.053 129 T CA -0.305 61.801 62.100 0.009 0.000 1.058 129 T CB 1.037 69.776 68.868 -0.215 0.000 0.988 129 T HN 0.778 nan 8.240 nan 0.000 0.539 130 E N -0.150 120.059 120.200 0.015 0.000 2.268 130 E HA -0.180 4.173 4.350 0.005 0.000 0.195 130 E C 2.011 178.631 176.600 0.033 0.000 0.995 130 E CA 0.678 57.118 56.400 0.066 0.000 0.836 130 E CB 0.008 29.743 29.700 0.059 0.000 0.763 130 E HN 0.730 nan 8.360 nan 0.000 0.491 131 Q N -0.365 119.402 119.800 -0.055 0.000 2.083 131 Q HA -0.129 4.215 4.340 0.005 0.000 0.198 131 Q C 1.439 177.441 176.000 0.005 0.000 0.969 131 Q CA 1.755 57.508 55.803 -0.082 0.000 0.838 131 Q CB -0.129 28.512 28.738 -0.161 0.000 0.900 131 Q HN 0.527 nan 8.270 nan 0.000 0.436 132 H N -1.453 117.648 119.070 0.052 0.000 2.321 132 H HA -0.118 4.441 4.556 0.005 0.000 0.300 132 H C 1.957 177.340 175.328 0.092 0.000 1.087 132 H CA 1.374 57.463 56.048 0.069 0.000 1.319 132 H CB 0.139 29.948 29.762 0.078 0.000 1.379 132 H HN 0.065 nan 8.280 nan 0.000 0.501 133 V N 1.248 121.313 119.914 0.251 0.000 2.252 133 V HA -0.324 3.799 4.120 0.005 0.000 0.249 133 V C 2.180 178.385 176.094 0.185 0.000 1.056 133 V CA 2.018 64.458 62.300 0.234 0.000 1.022 133 V CB -0.438 31.550 31.823 0.276 0.000 0.641 133 V HN 0.385 nan 8.190 nan 0.000 0.445 134 K N -0.344 120.144 120.400 0.145 0.000 2.026 134 K HA -0.166 4.157 4.320 0.005 0.000 0.208 134 K C 2.251 178.903 176.600 0.087 0.000 1.048 134 K CA 2.016 58.349 56.287 0.077 0.000 0.929 134 K CB -0.527 31.936 32.500 -0.063 0.000 0.713 134 K HN 0.546 nan 8.250 nan 0.000 0.439 135 T N 1.762 116.379 114.554 0.105 0.000 2.652 135 T HA -0.137 4.216 4.350 0.005 0.000 0.267 135 T C 1.938 176.725 174.700 0.145 0.000 1.039 135 T CA 1.381 63.571 62.100 0.149 0.000 1.153 135 T CB -0.293 68.661 68.868 0.144 0.000 0.863 135 T HN 0.135 nan 8.240 nan 0.000 0.428 136 I N 0.654 121.292 120.570 0.113 0.000 2.208 136 I HA -0.158 4.015 4.170 0.005 0.000 0.245 136 I C 2.358 178.498 176.117 0.038 0.000 1.097 136 I CA 0.932 62.274 61.300 0.070 0.000 1.363 136 I CB -0.398 37.652 38.000 0.083 0.000 1.051 136 I HN 0.153 nan 8.210 nan 0.000 0.413 137 L N 0.176 121.420 121.223 0.036 0.000 2.027 137 L HA -0.244 4.099 4.340 0.005 0.000 0.206 137 L C 2.526 179.383 176.870 -0.021 0.000 1.074 137 L CA 1.795 56.605 54.840 -0.051 0.000 0.745 137 L CB -0.920 41.013 42.059 -0.210 0.000 0.898 137 L HN 0.260 nan 8.230 nan 0.000 0.433 138 Y N 0.666 120.916 120.300 -0.083 0.000 2.097 138 Y HA -0.283 4.270 4.550 0.005 0.000 0.282 138 Y C 2.382 178.232 175.900 -0.083 0.000 1.152 138 Y CA 2.131 60.190 58.100 -0.068 0.000 1.136 138 Y CB -0.708 37.726 38.460 -0.042 0.000 0.975 138 Y HN 0.333 nan 8.280 nan 0.000 0.498 139 N N 0.640 119.188 118.700 -0.253 0.000 2.137 139 N HA -0.197 4.546 4.740 0.005 0.000 0.190 139 N C 1.859 177.203 175.510 -0.278 0.000 1.017 139 N CA 1.548 54.383 53.050 -0.358 0.000 0.859 139 N CB -0.800 37.603 38.487 -0.141 0.000 1.002 139 N HN 0.470 nan 8.380 nan 0.000 0.428 140 L N 1.152 122.283 121.223 -0.154 0.000 1.994 140 L HA -0.042 4.301 4.340 0.005 0.000 0.208 140 L C 2.023 178.819 176.870 -0.123 0.000 1.071 140 L CA 1.362 56.136 54.840 -0.111 0.000 0.745 140 L CB -0.885 41.131 42.059 -0.072 0.000 0.892 140 L HN 0.116 nan 8.230 nan 0.000 0.431 141 L N -1.097 120.050 121.223 -0.127 0.000 2.081 141 L HA -0.298 4.045 4.340 0.005 0.000 0.212 141 L C 2.580 179.383 176.870 -0.110 0.000 1.080 141 L CA 1.417 56.203 54.840 -0.091 0.000 0.754 141 L CB -0.662 41.369 42.059 -0.047 0.000 0.893 141 L HN 0.361 nan 8.230 nan 0.000 0.433 142 L N -0.609 120.441 121.223 -0.288 0.000 1.989 142 L HA -0.193 4.150 4.340 0.005 0.000 0.211 142 L C 2.704 179.524 176.870 -0.084 0.000 1.071 142 L CA 1.666 56.301 54.840 -0.341 0.000 0.749 142 L CB -1.309 40.082 42.059 -1.113 0.000 0.890 142 L HN 0.359 nan 8.230 nan 0.000 0.431 143 G N -0.561 108.171 108.800 -0.112 0.000 2.442 143 G HA2 -0.248 3.715 3.960 0.005 0.000 0.219 143 G HA3 -0.248 3.715 3.960 0.005 0.000 0.219 143 G C 1.407 176.462 174.900 0.259 0.000 1.141 143 G CA 0.685 45.897 45.100 0.187 0.000 0.763 143 G HN 0.453 nan 8.290 nan 0.000 0.554 144 E N 0.053 120.332 120.200 0.132 0.000 2.106 144 E HA -0.101 4.252 4.350 0.005 0.000 0.192 144 E C 2.380 179.075 176.600 0.159 0.000 0.984 144 E CA 1.078 57.559 56.400 0.136 0.000 0.806 144 E CB -0.029 29.701 29.700 0.049 0.000 0.750 144 E HN 0.311 nan 8.360 nan 0.000 0.458 145 K N 1.072 121.533 120.400 0.101 0.000 2.025 145 K HA -0.150 4.173 4.320 0.005 0.000 0.207 145 K C 1.717 178.354 176.600 0.062 0.000 1.049 145 K CA 1.061 57.322 56.287 -0.044 0.000 0.933 145 K CB -0.554 31.680 32.500 -0.443 0.000 0.714 145 K HN 0.057 nan 8.250 nan 0.000 0.438 146 F N 0.727 120.793 119.950 0.193 0.000 2.161 146 F HA -0.116 4.414 4.527 0.005 0.000 0.300 146 F C 1.735 177.644 175.800 0.181 0.000 1.089 146 F CA 1.522 59.696 58.000 0.289 0.000 1.282 146 F CB -0.067 39.192 39.000 0.433 0.000 1.010 146 F HN 0.004 nan 8.300 nan 0.000 0.485 147 I N -0.782 120.027 120.570 0.397 0.000 2.142 147 I HA -0.352 3.821 4.170 0.005 0.000 0.240 147 I C 2.466 178.682 176.117 0.166 0.000 1.078 147 I CA 1.760 63.245 61.300 0.308 0.000 1.343 147 I CB -0.719 37.511 38.000 0.383 0.000 1.046 147 I HN 0.177 nan 8.210 nan 0.000 0.405 148 H N 1.399 120.502 119.070 0.055 0.000 2.290 148 H HA -0.189 4.370 4.556 0.005 0.000 0.298 148 H C 2.062 177.351 175.328 -0.066 0.000 1.087 148 H CA 1.834 57.880 56.048 -0.003 0.000 1.291 148 H CB -0.049 29.700 29.762 -0.023 0.000 1.369 148 H HN 0.172 nan 8.280 nan 0.000 0.492 149 E N 0.023 120.049 120.200 -0.290 0.000 2.153 149 E HA -0.076 4.277 4.350 0.005 0.000 0.194 149 E C 2.066 178.477 176.600 -0.315 0.000 0.988 149 E CA 1.091 57.271 56.400 -0.366 0.000 0.811 149 E CB -0.209 29.311 29.700 -0.300 0.000 0.746 149 E HN 0.449 nan 8.360 nan 0.000 0.466 150 S N -0.496 115.024 115.700 -0.300 0.000 2.607 150 S HA 0.161 4.634 4.470 0.005 0.000 0.224 150 S C 1.193 175.718 174.600 -0.125 0.000 0.969 150 S CA 0.562 58.623 58.200 -0.233 0.000 0.927 150 S CB 0.217 63.284 63.200 -0.221 0.000 0.772 150 S HN 0.433 nan 8.310 nan 0.000 0.533 151 G N 1.752 110.485 108.800 -0.111 0.000 2.225 151 G HA2 -0.198 3.765 3.960 0.005 0.000 0.264 151 G HA3 -0.198 3.765 3.960 0.005 0.000 0.264 151 G C -0.272 174.634 174.900 0.009 0.000 1.060 151 G CA -0.257 44.809 45.100 -0.057 0.000 0.833 151 G HN 0.404 nan 8.290 nan 0.000 0.498 152 I N 0.161 120.771 120.570 0.066 0.000 2.582 152 I HA 0.531 4.704 4.170 0.005 0.000 0.292 152 I C 0.358 176.589 176.117 0.189 0.000 1.066 152 I CA -1.575 59.796 61.300 0.118 0.000 1.053 152 I CB 1.891 39.971 38.000 0.134 0.000 1.241 152 I HN 0.043 nan 8.210 nan 0.000 0.421 153 I N 4.726 125.410 120.570 0.190 0.000 2.378 153 I HA 0.244 4.417 4.170 0.005 0.000 0.291 153 I C 1.365 177.624 176.117 0.237 0.000 0.992 153 I CA -0.637 60.794 61.300 0.218 0.000 1.154 153 I CB 1.732 39.862 38.000 0.217 0.000 1.315 153 I HN 0.610 nan 8.210 nan 0.000 0.448 154 H N 5.127 124.291 119.070 0.157 0.000 2.363 154 H HA -0.119 4.440 4.556 0.005 0.000 0.301 154 H C 1.709 177.064 175.328 0.045 0.000 1.074 154 H CA 1.849 57.960 56.048 0.105 0.000 1.354 154 H CB 0.462 30.219 29.762 -0.008 0.000 1.397 154 H HN 0.652 nan 8.280 nan 0.000 0.516 155 R N -0.027 120.618 120.500 0.240 0.000 3.749 155 R HA -0.200 4.143 4.340 0.005 0.000 0.476 155 R C -0.375 176.003 176.300 0.131 0.000 0.814 155 R CA 1.838 58.007 56.100 0.114 0.000 1.494 155 R CB -2.385 27.949 30.300 0.056 0.000 2.164 155 R HN 0.662 nan 8.270 nan 0.000 0.473 156 D N -0.381 120.216 120.400 0.329 0.000 2.992 156 D HA 0.353 4.996 4.640 0.005 0.000 0.372 156 D C -0.223 176.153 176.300 0.127 0.000 1.374 156 D CA -0.227 53.891 54.000 0.197 0.000 0.769 156 D CB 0.007 40.868 40.800 0.103 0.000 1.215 156 D HN 0.511 nan 8.370 nan 0.000 0.473 157 L N 1.880 123.081 121.223 -0.036 0.000 2.416 157 L HA 0.330 4.674 4.340 0.005 0.000 0.272 157 L C 0.499 177.244 176.870 -0.208 0.000 1.161 157 L CA 0.438 55.110 54.840 -0.279 0.000 0.845 157 L CB 0.510 42.433 42.059 -0.227 0.000 1.119 157 L HN 0.208 nan 8.230 nan 0.000 0.464 158 K N 2.063 122.267 120.400 -0.326 0.000 2.642 158 K HA 0.341 4.664 4.320 0.005 0.000 0.290 158 K C -2.871 173.498 176.600 -0.385 0.000 1.006 158 K CA -1.419 54.518 56.287 -0.584 0.000 0.869 158 K CB 1.174 33.278 32.500 -0.659 0.000 1.499 158 K HN -0.065 nan 8.250 nan 0.000 0.403 159 P HA -0.244 nan 4.420 nan 0.000 0.216 159 P C 1.277 178.472 177.300 -0.175 0.000 1.153 159 P CA 2.559 65.569 63.100 -0.150 0.000 0.858 159 P CB -0.055 31.674 31.700 0.048 0.000 0.789 160 A N 0.313 123.037 122.820 -0.159 0.000 1.978 160 A HA -0.204 4.119 4.320 0.005 0.000 0.220 160 A C 1.632 179.136 177.584 -0.133 0.000 1.170 160 A CA 2.135 54.093 52.037 -0.131 0.000 0.636 160 A CB -1.396 17.538 19.000 -0.110 0.000 0.810 160 A HN 0.376 nan 8.150 nan 0.000 0.448 161 N N -1.847 116.760 118.700 -0.154 0.000 2.214 161 N HA 0.123 4.866 4.740 0.005 0.000 0.214 161 N C -0.448 174.962 175.510 -0.167 0.000 1.132 161 N CA -0.038 52.926 53.050 -0.142 0.000 0.856 161 N CB -0.806 37.605 38.487 -0.126 0.000 1.020 161 N HN 0.186 nan 8.380 nan 0.000 0.509 162 C N 2.165 121.364 119.300 -0.168 0.000 2.158 162 C HA 0.386 4.849 4.460 0.005 0.000 0.350 162 C C 0.586 175.505 174.990 -0.117 0.000 1.064 162 C CA -1.295 57.638 59.018 -0.142 0.000 1.507 162 C CB -1.853 25.803 27.740 -0.139 0.000 1.934 162 C HN 0.418 nan 8.230 nan 0.000 0.479 163 L N 3.102 124.275 121.223 -0.083 0.000 2.452 163 L HA 0.457 4.801 4.340 0.005 0.000 0.267 163 L C 0.013 176.845 176.870 -0.063 0.000 1.188 163 L CA -0.161 54.639 54.840 -0.068 0.000 0.821 163 L CB 0.341 42.379 42.059 -0.037 0.000 1.102 163 L HN 0.425 nan 8.230 nan 0.000 0.470 164 L N 2.435 123.618 121.223 -0.067 0.000 2.408 164 L HA 0.554 4.897 4.340 0.005 0.000 0.268 164 L C -0.763 176.080 176.870 -0.045 0.000 0.986 164 L CA -0.199 54.604 54.840 -0.063 0.000 0.820 164 L CB 1.776 43.776 42.059 -0.097 0.000 1.303 164 L HN 0.471 nan 8.230 nan 0.000 0.411 165 N N 1.901 120.583 118.700 -0.030 0.000 2.404 165 N HA 0.279 5.022 4.740 0.005 0.000 0.297 165 N C 0.265 175.759 175.510 -0.026 0.000 1.163 165 N CA -0.554 52.483 53.050 -0.021 0.000 0.864 165 N CB 1.831 40.315 38.487 -0.005 0.000 1.247 165 N HN 0.643 nan 8.380 nan 0.000 0.510 166 Q N 0.560 120.348 119.800 -0.021 0.000 2.182 166 Q HA -0.223 4.120 4.340 0.005 0.000 0.213 166 Q C 0.310 176.298 176.000 -0.020 0.000 1.000 166 Q CA 2.053 57.842 55.803 -0.023 0.000 0.889 166 Q CB -0.132 28.601 28.738 -0.009 0.000 0.932 166 Q HN 0.699 nan 8.270 nan 0.000 0.415 167 D N -2.626 117.773 120.400 -0.002 0.000 2.319 167 D HA 0.012 4.655 4.640 0.005 0.000 0.230 167 D C 0.063 176.376 176.300 0.022 0.000 1.094 167 D CA 0.360 54.370 54.000 0.016 0.000 0.856 167 D CB -0.445 40.370 40.800 0.026 0.000 0.915 167 D HN 0.332 nan 8.370 nan 0.000 0.517 168 C N 0.239 119.539 119.300 0.001 0.000 4.617 168 C HA -0.166 4.297 4.460 0.005 0.000 0.260 168 C C 0.647 175.648 174.990 0.018 0.000 1.288 168 C CA 0.337 59.360 59.018 0.008 0.000 1.668 168 C CB -2.954 24.815 27.740 0.047 0.000 1.518 168 C HN 0.614 nan 8.230 nan 0.000 0.708 169 S N -0.063 115.647 115.700 0.018 0.000 2.548 169 S HA 0.565 5.039 4.470 0.005 0.000 0.277 169 S C -0.266 174.337 174.600 0.005 0.000 1.315 169 S CA -0.545 57.669 58.200 0.023 0.000 1.050 169 S CB 1.533 64.757 63.200 0.041 0.000 0.918 169 S HN 0.470 nan 8.310 nan 0.000 0.497 170 V N 3.238 123.150 119.914 -0.003 0.000 2.481 170 V HA 0.435 4.559 4.120 0.005 0.000 0.286 170 V C 0.053 176.159 176.094 0.019 0.000 1.042 170 V CA -0.557 61.735 62.300 -0.015 0.000 0.928 170 V CB 1.185 32.982 31.823 -0.042 0.000 0.986 170 V HN 0.881 nan 8.190 nan 0.000 0.462 171 K N 5.093 125.501 120.400 0.013 0.000 2.502 171 K HA 0.593 4.916 4.320 0.005 0.000 0.254 171 K C -1.040 175.582 176.600 0.036 0.000 0.947 171 K CA -0.378 55.936 56.287 0.044 0.000 0.834 171 K CB 1.941 34.464 32.500 0.037 0.000 1.112 171 K HN 0.542 nan 8.250 nan 0.000 0.427 172 I N 3.437 124.054 120.570 0.078 0.000 2.428 172 I HA 0.271 4.444 4.170 0.005 0.000 0.289 172 I C 0.627 176.806 176.117 0.104 0.000 1.019 172 I CA -0.638 60.675 61.300 0.022 0.000 1.351 172 I CB 0.573 38.585 38.000 0.020 0.000 1.412 172 I HN 0.752 nan 8.210 nan 0.000 0.513 173 C N 2.100 121.372 119.300 -0.047 0.000 3.256 173 C HA 0.648 5.111 4.460 0.005 0.000 0.361 173 C C -0.025 174.883 174.990 -0.135 0.000 1.665 173 C CA -0.585 58.459 59.018 0.043 0.000 1.445 173 C CB 1.411 29.187 27.740 0.060 0.000 2.144 173 C HN 0.914 nan 8.230 nan 0.000 0.448 174 D N -1.038 119.363 120.400 0.002 0.000 2.767 174 D HA -0.148 4.495 4.640 0.005 0.000 0.239 174 D C -0.355 175.822 176.300 -0.204 0.000 1.103 174 D CA 0.437 54.410 54.000 -0.045 0.000 0.710 174 D CB -1.572 39.210 40.800 -0.030 0.000 1.084 174 D HN 0.592 nan 8.370 nan 0.000 0.435 175 F N -0.762 119.131 119.950 -0.095 0.000 2.725 175 F HA 0.309 4.840 4.527 0.006 0.000 0.303 175 F C 2.361 178.030 175.800 -0.218 0.000 1.167 175 F CA 0.430 58.276 58.000 -0.258 0.000 1.403 175 F CB 0.236 39.174 39.000 -0.103 0.000 1.077 175 F HN 0.271 nan 8.300 nan 0.000 0.537 176 G N -0.089 108.662 108.800 -0.082 0.000 2.470 176 G HA2 -0.157 3.806 3.960 0.005 0.000 0.220 176 G HA3 -0.157 3.806 3.960 0.005 0.000 0.220 176 G C 1.410 176.250 174.900 -0.099 0.000 1.121 176 G CA 0.461 45.502 45.100 -0.099 0.000 0.766 176 G HN 0.418 nan 8.290 nan 0.000 0.553 177 L N 0.537 121.684 121.223 -0.127 0.000 2.728 177 L HA 0.401 4.744 4.340 0.005 0.000 0.238 177 L C 1.531 178.375 176.870 -0.042 0.000 1.143 177 L CA -0.577 54.218 54.840 -0.074 0.000 0.937 177 L CB 0.204 42.223 42.059 -0.067 0.000 1.225 177 L HN 0.195 nan 8.230 nan 0.000 0.507 178 A N 0.609 123.394 122.820 -0.059 0.000 2.466 178 A HA 0.407 4.730 4.320 0.005 0.000 0.238 178 A C 0.039 177.668 177.584 0.076 0.000 1.074 178 A CA 0.174 52.219 52.037 0.013 0.000 0.774 178 A CB 0.391 19.453 19.000 0.104 0.000 1.015 178 A HN 0.271 nan 8.150 nan 0.000 0.498 179 R N -0.529 120.038 120.500 0.112 0.000 2.807 179 R HA 0.599 4.942 4.340 0.005 0.000 0.276 179 R C -0.534 175.814 176.300 0.080 0.000 0.979 179 R CA -0.197 55.967 56.100 0.107 0.000 0.928 179 R CB 1.797 32.196 30.300 0.165 0.000 1.191 179 R HN 0.739 nan 8.270 nan 0.000 0.471 180 T N 1.892 116.470 114.554 0.040 0.000 2.909 180 T HA 0.613 4.966 4.350 0.005 0.000 0.286 180 T C 0.499 175.207 174.700 0.013 0.000 1.002 180 T CA 0.131 62.240 62.100 0.015 0.000 1.074 180 T CB 0.662 69.519 68.868 -0.018 0.000 0.984 180 T HN 0.488 nan 8.240 nan 0.000 0.495 215 S N 1.719 117.217 115.700 -0.336 0.000 2.549 215 S HA 0.826 5.299 4.470 0.005 0.000 0.297 215 S C -0.811 173.465 174.600 -0.540 0.000 1.115 215 S CA -0.794 57.224 58.200 -0.304 0.000 1.059 215 S CB 0.960 64.085 63.200 -0.126 0.000 1.046 215 S HN 0.889 nan 8.310 nan 0.000 0.506 216 H N 0.053 119.072 119.070 -0.086 0.000 2.946 216 H HA 0.421 4.980 4.556 0.005 0.000 0.365 216 H C -0.722 174.509 175.328 -0.162 0.000 1.197 216 H CA -0.734 55.213 56.048 -0.167 0.000 1.131 216 H CB 1.626 31.216 29.762 -0.286 0.000 1.849 216 H HN 0.517 nan 8.280 nan 0.000 0.555 217 V N 2.322 122.187 119.914 -0.081 0.000 2.599 217 V HA 0.046 4.169 4.120 0.005 0.000 0.300 217 V C 0.208 176.165 176.094 -0.229 0.000 1.034 217 V CA 0.140 62.277 62.300 -0.271 0.000 1.115 217 V CB 0.453 32.053 31.823 -0.372 0.000 0.934 217 V HN 0.352 nan 8.190 nan 0.000 0.485 218 V N 3.962 123.722 119.914 -0.257 0.000 2.577 218 V HA 0.350 4.473 4.120 0.005 0.000 0.303 218 V C 0.012 175.926 176.094 -0.299 0.000 1.042 218 V CA -0.571 61.608 62.300 -0.201 0.000 0.872 218 V CB 2.186 33.951 31.823 -0.097 0.000 0.998 218 V HN 0.867 nan 8.190 nan 0.000 0.423 219 T N 5.139 119.511 114.554 -0.303 0.000 2.738 219 T HA 0.343 4.696 4.350 0.005 0.000 0.298 219 T C 0.918 175.488 174.700 -0.218 0.000 0.962 219 T CA -0.392 61.445 62.100 -0.439 0.000 0.972 219 T CB 0.584 69.237 68.868 -0.358 0.000 0.928 219 T HN 0.600 nan 8.240 nan 0.000 0.474 220 R N 1.763 122.119 120.500 -0.240 0.000 2.393 220 R HA 0.101 4.444 4.340 0.005 0.000 0.244 220 R C 0.860 177.232 176.300 0.120 0.000 0.920 220 R CA -0.208 55.876 56.100 -0.027 0.000 1.076 220 R CB 0.332 30.624 30.300 -0.013 0.000 1.119 220 R HN 0.610 nan 8.270 nan 0.000 0.524 221 W N -0.346 120.943 121.300 -0.018 0.000 2.699 221 W HA -0.011 4.652 4.660 0.005 0.000 0.249 221 W C 0.516 176.780 176.519 -0.426 0.000 1.280 221 W CA 0.299 57.499 57.345 -0.241 0.000 1.345 221 W CB -0.335 28.876 29.460 -0.415 0.000 1.128 221 W HN 0.144 nan 8.180 nan 0.000 0.642 222 Y N -0.604 119.909 120.300 0.356 0.000 2.531 222 Y HA 0.291 4.844 4.550 0.005 0.000 0.249 222 Y C 0.920 176.994 175.900 0.290 0.000 1.168 222 Y CA -0.587 57.724 58.100 0.352 0.000 1.226 222 Y CB -0.161 38.449 38.460 0.249 0.000 1.177 222 Y HN -0.378 nan 8.280 nan 0.000 0.527 223 R N 1.459 122.068 120.500 0.180 0.000 2.265 223 R HA 0.550 4.893 4.340 0.005 0.000 0.314 223 R C 0.336 176.357 176.300 -0.465 0.000 1.053 223 R CA -0.416 55.641 56.100 -0.071 0.000 0.931 223 R CB 0.888 31.125 30.300 -0.105 0.000 1.024 223 R HN 0.179 nan 8.270 nan 0.000 0.457 224 A N 5.415 127.831 122.820 -0.674 0.000 2.507 224 A HA 0.096 4.420 4.320 0.005 0.000 0.235 224 A C -1.456 175.528 177.584 -1.001 0.000 1.070 224 A CA -1.016 50.248 52.037 -1.288 0.000 0.768 224 A CB -0.005 18.577 19.000 -0.696 0.000 1.011 224 A HN 0.521 nan 8.150 nan 0.000 0.502 225 P HA -0.216 nan 4.420 nan 0.000 0.215 225 P C 1.416 178.403 177.300 -0.521 0.000 1.157 225 P CA 1.707 64.339 63.100 -0.780 0.000 0.868 225 P CB 0.018 31.184 31.700 -0.890 0.000 0.788 226 E N -0.028 119.857 120.200 -0.525 0.000 2.153 226 E HA -0.183 4.170 4.350 0.005 0.000 0.194 226 E C 1.902 178.359 176.600 -0.239 0.000 0.988 226 E CA 1.165 57.379 56.400 -0.310 0.000 0.811 226 E CB -1.277 28.275 29.700 -0.247 0.000 0.746 226 E HN 0.205 nan 8.360 nan 0.000 0.466 227 L N 0.898 121.917 121.223 -0.341 0.000 2.131 227 L HA 0.077 4.420 4.340 0.005 0.000 0.206 227 L C 2.372 179.111 176.870 -0.218 0.000 1.087 227 L CA 1.071 55.710 54.840 -0.335 0.000 0.767 227 L CB -0.281 41.521 42.059 -0.427 0.000 0.917 227 L HN 0.035 nan 8.230 nan 0.000 0.441 228 I N -0.692 119.738 120.570 -0.232 0.000 2.286 228 I HA -0.283 3.890 4.170 0.005 0.000 0.248 228 I C 1.804 177.876 176.117 -0.074 0.000 1.115 228 I CA 1.225 62.435 61.300 -0.150 0.000 1.392 228 I CB -0.162 37.727 38.000 -0.185 0.000 1.065 228 I HN 0.203 nan 8.210 nan 0.000 0.418 229 L N 0.608 121.790 121.223 -0.069 0.000 2.627 229 L HA 0.059 4.402 4.340 0.005 0.000 0.233 229 L C 0.716 177.587 176.870 0.001 0.000 1.144 229 L CA -0.002 54.841 54.840 0.005 0.000 0.892 229 L CB -0.170 41.916 42.059 0.045 0.000 1.039 229 L HN 0.246 nan 8.230 nan 0.000 0.442 230 L N -0.582 120.632 121.223 -0.016 0.000 3.843 230 L HA -0.245 4.099 4.340 0.005 0.000 0.411 230 L C 0.027 176.935 176.870 0.063 0.000 1.205 230 L CA 0.044 54.898 54.840 0.022 0.000 0.945 230 L CB -1.429 40.641 42.059 0.018 0.000 1.929 230 L HN 0.381 nan 8.230 nan 0.000 0.934 231 Q N 0.400 120.244 119.800 0.072 0.000 2.281 231 Q HA 0.191 4.534 4.340 0.005 0.000 0.267 231 Q C 1.655 177.759 176.000 0.173 0.000 1.053 231 Q CA 0.982 56.843 55.803 0.097 0.000 0.905 231 Q CB 0.777 29.561 28.738 0.076 0.000 1.195 231 Q HN 0.533 nan 8.270 nan 0.000 0.398 232 E N 2.711 122.964 120.200 0.088 0.000 2.130 232 E HA -0.218 4.135 4.350 0.005 0.000 0.196 232 E C 0.937 177.460 176.600 -0.129 0.000 0.998 232 E CA 1.703 58.122 56.400 0.031 0.000 0.806 232 E CB -0.815 28.877 29.700 -0.013 0.000 0.738 232 E HN 0.816 nan 8.360 nan 0.000 0.459 233 N N -0.364 118.288 118.700 -0.080 0.000 2.434 233 N HA 0.587 5.330 4.740 0.005 0.000 0.272 233 N C -0.407 175.071 175.510 -0.053 0.000 1.040 233 N CA -0.043 52.906 53.050 -0.169 0.000 0.956 233 N CB 0.246 38.690 38.487 -0.071 0.000 1.108 233 N HN 0.676 nan 8.380 nan 0.000 0.481 234 Y N -1.777 118.516 120.300 -0.012 0.000 2.624 234 Y HA 0.752 5.305 4.550 0.006 0.000 0.334 234 Y C 0.291 176.189 175.900 -0.003 0.000 1.155 234 Y CA -0.982 57.106 58.100 -0.019 0.000 1.046 234 Y CB 0.646 39.086 38.460 -0.034 0.000 1.316 234 Y HN 0.666 nan 8.280 nan 0.000 0.457 235 T N -2.666 112.011 114.554 0.204 0.000 2.841 235 T HA 0.335 4.688 4.350 0.005 0.000 0.276 235 T C 0.191 174.965 174.700 0.124 0.000 1.003 235 T CA -0.481 61.691 62.100 0.120 0.000 0.995 235 T CB 1.365 70.268 68.868 0.058 0.000 1.260 235 T HN 0.733 nan 8.240 nan 0.000 0.581 236 N N 0.448 119.179 118.700 0.051 0.000 2.430 236 N HA -0.111 4.632 4.740 0.005 0.000 0.186 236 N C 1.921 177.438 175.510 0.011 0.000 1.032 236 N CA 1.296 54.353 53.050 0.011 0.000 0.893 236 N CB -0.200 38.182 38.487 -0.175 0.000 0.957 236 N HN 0.694 nan 8.380 nan 0.000 0.442 237 S N 0.308 116.019 115.700 0.019 0.000 2.469 237 S HA -0.154 4.319 4.470 0.005 0.000 0.238 237 S C 1.899 176.549 174.600 0.082 0.000 0.998 237 S CA 0.735 58.959 58.200 0.041 0.000 0.957 237 S CB -0.799 62.426 63.200 0.042 0.000 0.764 237 S HN 0.579 nan 8.310 nan 0.000 0.514 238 I N 0.268 120.873 120.570 0.060 0.000 2.226 238 I HA -0.123 4.050 4.170 0.005 0.000 0.245 238 I C 1.514 177.699 176.117 0.113 0.000 1.100 238 I CA 1.840 63.163 61.300 0.037 0.000 1.374 238 I CB -0.657 37.288 38.000 -0.091 0.000 1.057 238 I HN -0.026 nan 8.210 nan 0.000 0.413 239 D N 1.692 122.150 120.400 0.097 0.000 2.178 239 D HA -0.111 4.532 4.640 0.005 0.000 0.201 239 D C 2.308 178.668 176.300 0.101 0.000 0.980 239 D CA 1.166 55.223 54.000 0.095 0.000 0.842 239 D CB -0.109 40.738 40.800 0.077 0.000 0.948 239 D HN 0.379 nan 8.370 nan 0.000 0.472 240 I N 0.150 120.781 120.570 0.101 0.000 2.286 240 I HA -0.181 3.992 4.170 0.005 0.000 0.245 240 I C 2.281 178.482 176.117 0.140 0.000 1.104 240 I CA 0.599 61.952 61.300 0.087 0.000 1.397 240 I CB -0.828 37.209 38.000 0.062 0.000 1.072 240 I HN 0.280 nan 8.210 nan 0.000 0.417 241 W N 2.152 123.465 121.300 0.021 0.000 2.335 241 W HA -0.250 4.413 4.660 0.005 0.000 0.311 241 W C 2.496 179.073 176.519 0.097 0.000 1.213 241 W CA 1.937 59.305 57.345 0.039 0.000 1.274 241 W CB -0.437 29.013 29.460 -0.016 0.000 1.148 241 W HN 0.083 nan 8.180 nan 0.000 0.498 242 S N 0.489 116.422 115.700 0.387 0.000 2.383 242 S HA -0.196 4.277 4.470 0.005 0.000 0.229 242 S C 1.666 176.384 174.600 0.198 0.000 1.030 242 S CA 2.222 60.632 58.200 0.350 0.000 1.002 242 S CB -0.815 62.545 63.200 0.267 0.000 0.829 242 S HN 0.283 nan 8.310 nan 0.000 0.467 243 T N 1.580 116.200 114.554 0.110 0.000 2.788 243 T HA -0.058 4.295 4.350 0.005 0.000 0.268 243 T C 2.056 176.803 174.700 0.078 0.000 1.044 243 T CA 1.288 63.426 62.100 0.064 0.000 1.139 243 T CB -0.809 68.069 68.868 0.017 0.000 0.867 243 T HN 0.558 nan 8.240 nan 0.000 0.454 244 G N 0.712 109.520 108.800 0.012 0.000 2.459 244 G HA2 -0.252 3.712 3.960 0.005 0.000 0.217 244 G HA3 -0.252 3.712 3.960 0.005 0.000 0.217 244 G C 1.903 176.788 174.900 -0.026 0.000 1.183 244 G CA 1.159 46.240 45.100 -0.032 0.000 0.776 244 G HN 0.571 nan 8.290 nan 0.000 0.552 245 C N 0.609 119.898 119.300 -0.018 0.000 2.413 245 C HA -0.039 4.424 4.460 0.005 0.000 0.277 245 C C 2.816 177.920 174.990 0.191 0.000 1.228 245 C CA 0.635 59.722 59.018 0.116 0.000 1.731 245 C CB -1.192 26.755 27.740 0.344 0.000 2.042 245 C HN 0.464 nan 8.230 nan 0.000 0.468 246 I N 0.178 120.907 120.570 0.264 0.000 2.454 246 I HA -0.190 3.983 4.170 0.005 0.000 0.254 246 I C 2.442 178.687 176.117 0.214 0.000 1.156 246 I CA 1.312 62.766 61.300 0.257 0.000 1.433 246 I CB -0.513 37.604 38.000 0.195 0.000 1.082 246 I HN 0.262 nan 8.210 nan 0.000 0.432 247 F N 2.128 122.057 119.950 -0.036 0.000 2.146 247 F HA -0.127 4.404 4.527 0.006 0.000 0.298 247 F C 2.446 178.103 175.800 -0.238 0.000 1.096 247 F CA 1.079 59.012 58.000 -0.111 0.000 1.275 247 F CB -0.760 38.154 39.000 -0.142 0.000 1.008 247 F HN 0.018 nan 8.300 nan 0.000 0.480 248 A N 0.144 122.788 122.820 -0.294 0.000 1.940 248 A HA -0.207 4.116 4.320 0.005 0.000 0.219 248 A C 2.164 179.518 177.584 -0.383 0.000 1.176 248 A CA 1.874 53.598 52.037 -0.522 0.000 0.631 248 A CB -0.812 17.981 19.000 -0.345 0.000 0.814 248 A HN 0.545 nan 8.150 nan 0.000 0.446 249 E N -0.460 119.552 120.200 -0.313 0.000 2.216 249 E HA -0.013 4.341 4.350 0.005 0.000 0.192 249 E C 1.851 178.043 176.600 -0.679 0.000 0.988 249 E CA 0.544 56.589 56.400 -0.591 0.000 0.834 249 E CB -0.184 28.997 29.700 -0.865 0.000 0.772 249 E HN 0.620 nan 8.360 nan 0.000 0.479 250 L N 0.639 121.723 121.223 -0.232 0.000 2.093 250 L HA -0.175 4.168 4.340 0.005 0.000 0.208 250 L C 2.313 179.211 176.870 0.046 0.000 1.085 250 L CA 0.868 55.764 54.840 0.092 0.000 0.755 250 L CB -0.242 41.991 42.059 0.290 0.000 0.904 250 L HN 0.165 nan 8.230 nan 0.000 0.435 251 L N -0.260 120.896 121.223 -0.112 0.000 2.201 251 L HA -0.171 4.173 4.340 0.005 0.000 0.212 251 L C 2.024 178.945 176.870 0.086 0.000 1.105 251 L CA 0.588 55.344 54.840 -0.140 0.000 0.775 251 L CB -0.533 41.035 42.059 -0.818 0.000 0.913 251 L HN 0.364 nan 8.230 nan 0.000 0.440 252 N N -0.394 118.298 118.700 -0.014 0.000 2.453 252 N HA -0.106 4.637 4.740 0.005 0.000 0.183 252 N C 1.596 177.165 175.510 0.097 0.000 1.041 252 N CA 0.954 54.031 53.050 0.045 0.000 0.900 252 N CB -0.042 38.368 38.487 -0.129 0.000 0.961 252 N HN 0.280 nan 8.380 nan 0.000 0.443 253 M N -0.296 119.374 119.600 0.116 0.000 2.619 253 M HA 0.121 4.605 4.480 0.005 0.000 0.251 253 M C 0.265 176.735 176.300 0.283 0.000 1.106 253 M CA 0.337 55.753 55.300 0.194 0.000 1.086 253 M CB -0.540 32.193 32.600 0.223 0.000 1.465 253 M HN 0.074 nan 8.290 nan 0.000 0.506 254 M N 0.461 120.205 119.600 0.240 0.000 2.120 254 M HA 0.076 4.559 4.480 0.005 0.000 0.354 254 M C 1.504 177.853 176.300 0.081 0.000 1.287 254 M CA 0.054 55.434 55.300 0.133 0.000 1.103 254 M CB 1.244 33.827 32.600 -0.029 0.000 1.623 254 M HN 0.046 nan 8.290 nan 0.000 0.471 255 K N 1.330 121.693 120.400 -0.062 0.000 2.113 255 K HA -0.192 4.132 4.320 0.005 0.000 0.208 255 K C 1.672 178.142 176.600 -0.217 0.000 1.047 255 K CA 2.122 58.178 56.287 -0.386 0.000 0.928 255 K CB 0.067 31.974 32.500 -0.988 0.000 0.716 255 K HN 0.832 nan 8.250 nan 0.000 0.446 256 S N -1.317 114.246 115.700 -0.228 0.000 2.555 256 S HA -0.095 4.378 4.470 0.005 0.000 0.230 256 S C 1.295 175.814 174.600 -0.135 0.000 0.978 256 S CA 0.718 58.794 58.200 -0.206 0.000 0.934 256 S CB -0.335 62.719 63.200 -0.244 0.000 0.766 256 S HN 0.502 nan 8.310 nan 0.000 0.533 257 H N -0.229 118.840 119.070 -0.002 0.000 2.422 257 H HA 0.499 5.058 4.556 0.005 0.000 0.303 257 H C -0.141 175.167 175.328 -0.034 0.000 1.033 257 H CA 0.162 56.210 56.048 0.000 0.000 1.335 257 H CB 0.502 30.316 29.762 0.086 0.000 1.458 257 H HN 0.295 nan 8.280 nan 0.000 0.556 258 I N 2.481 123.130 120.570 0.132 0.000 2.468 258 I HA 0.021 4.194 4.170 0.005 0.000 0.284 258 I C 0.047 176.235 176.117 0.119 0.000 1.038 258 I CA -0.543 60.794 61.300 0.062 0.000 1.083 258 I CB 1.708 39.714 38.000 0.009 0.000 1.223 258 I HN 0.283 nan 8.210 nan 0.000 0.443 259 N N 3.754 122.495 118.700 0.068 0.000 2.409 259 N HA -0.041 4.702 4.740 0.005 0.000 0.179 259 N C 0.250 175.881 175.510 0.202 0.000 1.032 259 N CA 0.663 53.758 53.050 0.075 0.000 0.898 259 N CB 0.051 38.545 38.487 0.011 0.000 0.971 259 N HN 0.431 nan 8.380 nan 0.000 0.441 260 N N 0.707 119.498 118.700 0.151 0.000 2.483 260 N HA 0.288 5.031 4.740 0.005 0.000 0.267 260 N C -2.308 173.236 175.510 0.057 0.000 0.998 260 N CA -2.009 51.114 53.050 0.122 0.000 0.918 260 N CB 1.966 40.490 38.487 0.061 0.000 1.215 260 N HN -0.109 nan 8.380 nan 0.000 0.500 261 P HA -0.032 nan 4.420 nan 0.000 0.239 261 P C 0.786 178.054 177.300 -0.053 0.000 1.184 261 P CA 0.762 63.808 63.100 -0.090 0.000 0.760 261 P CB -0.093 31.448 31.700 -0.264 0.000 0.884 262 T N -4.569 109.975 114.554 -0.018 0.000 3.067 262 T HA 0.040 4.393 4.350 0.005 0.000 0.261 262 T C 1.200 175.905 174.700 0.008 0.000 1.110 262 T CA 0.519 62.629 62.100 0.016 0.000 1.113 262 T CB -0.676 68.218 68.868 0.043 0.000 0.917 262 T HN -0.048 nan 8.240 nan 0.000 0.499 263 N N 1.535 120.172 118.700 -0.104 0.000 2.320 263 N HA 0.225 4.968 4.740 0.005 0.000 0.237 263 N C -0.437 174.511 175.510 -0.938 0.000 1.129 263 N CA -0.122 52.719 53.050 -0.348 0.000 0.854 263 N CB 0.211 38.571 38.487 -0.212 0.000 1.083 263 N HN 0.476 nan 8.380 nan 0.000 0.504 264 R N 0.521 120.691 120.500 -0.551 0.000 2.216 264 R HA 0.294 4.637 4.340 0.005 0.000 0.332 264 R C -0.686 175.377 176.300 -0.395 0.000 1.056 264 R CA -0.079 55.733 56.100 -0.480 0.000 0.901 264 R CB 0.192 30.385 30.300 -0.178 0.000 1.039 264 R HN -0.090 nan 8.270 nan 0.000 0.456 265 F N 2.900 122.798 119.950 -0.086 0.000 2.546 265 F HA 0.481 5.010 4.527 0.003 0.000 0.320 265 F C -1.934 173.766 175.800 -0.168 0.000 1.076 265 F CA -3.684 54.244 58.000 -0.121 0.000 0.928 265 F CB 0.594 39.503 39.000 -0.153 0.000 1.189 265 F HN 0.313 nan 8.300 nan 0.000 0.465 266 P HA 0.072 nan 4.420 nan 0.000 0.269 266 P C 0.769 177.931 177.300 -0.231 0.000 1.215 266 P CA -0.285 62.752 63.100 -0.106 0.000 0.780 266 P CB 0.799 32.414 31.700 -0.141 0.000 0.898 267 L N 1.736 122.766 121.223 -0.323 0.000 2.141 267 L HA 0.064 4.407 4.340 0.005 0.000 0.209 267 L C 0.524 176.937 176.870 -0.762 0.000 1.094 267 L CA 1.817 56.309 54.840 -0.580 0.000 0.763 267 L CB -0.531 41.052 42.059 -0.793 0.000 0.908 267 L HN 0.256 nan 8.230 nan 0.000 0.437 268 F N 0.586 120.393 119.950 -0.238 0.000 2.597 268 F HA 0.392 4.923 4.527 0.006 0.000 0.336 268 F C -2.061 173.442 175.800 -0.495 0.000 1.432 268 F CA -2.267 55.589 58.000 -0.241 0.000 1.120 268 F CB 0.048 38.999 39.000 -0.082 0.000 1.253 268 F HN 0.012 nan 8.300 nan 0.000 0.546 269 P HA 0.186 nan 4.420 nan 0.000 0.225 269 P C 0.894 177.879 177.300 -0.525 0.000 1.813 269 P CA 0.293 62.612 63.100 -1.301 0.000 1.013 269 P CB 0.700 31.718 31.700 -1.137 0.000 1.961 270 G N 1.629 110.315 108.800 -0.189 0.000 2.486 270 G HA2 -0.020 3.943 3.960 0.005 0.000 0.210 270 G HA3 -0.020 3.943 3.960 0.005 0.000 0.210 270 G C 0.499 175.489 174.900 0.149 0.000 1.168 270 G CA 0.143 45.256 45.100 0.021 0.000 0.820 270 G HN 0.507 nan 8.290 nan 0.000 0.544 271 S N -0.170 115.723 115.700 0.323 0.000 2.617 271 S HA 0.573 5.046 4.470 0.005 0.000 0.283 271 S C 0.084 174.903 174.600 0.364 0.000 1.189 271 S CA -0.337 58.036 58.200 0.288 0.000 1.036 271 S CB 1.846 65.172 63.200 0.211 0.000 1.014 271 S HN 0.255 nan 8.310 nan 0.000 0.522 272 S N -0.056 115.777 115.700 0.221 0.000 2.562 272 S HA 0.096 4.569 4.470 0.005 0.000 0.281 272 S C 0.687 175.328 174.600 0.069 0.000 1.333 272 S CA -0.755 57.565 58.200 0.201 0.000 1.052 272 S CB -0.398 62.909 63.200 0.179 0.000 0.884 272 S HN 0.789 nan 8.310 nan 0.000 0.506 273 C N 4.490 123.757 119.300 -0.055 0.000 2.791 273 C HA 0.423 4.886 4.460 0.005 0.000 0.270 273 C C 0.061 174.770 174.990 -0.469 0.000 1.257 273 C CA -0.689 58.104 59.018 -0.376 0.000 1.699 273 C CB -1.913 25.441 27.740 -0.643 0.000 1.904 273 C HN 0.725 nan 8.230 nan 0.000 0.603 274 F N 1.581 121.523 119.950 -0.014 0.000 2.470 274 F HA 0.528 5.058 4.527 0.005 0.000 0.329 274 F C -1.536 174.259 175.800 -0.008 0.000 1.072 274 F CA -2.235 55.757 58.000 -0.013 0.000 0.989 274 F CB -0.164 38.835 39.000 -0.002 0.000 1.193 274 F HN -0.099 nan 8.300 nan 0.000 0.481 287 E N 1.040 121.255 120.200 0.025 0.000 2.122 287 E HA -0.020 4.333 4.350 0.005 0.000 0.190 287 E C 1.996 178.644 176.600 0.081 0.000 0.977 287 E CA 1.814 58.235 56.400 0.035 0.000 0.820 287 E CB 0.160 29.866 29.700 0.011 0.000 0.770 287 E HN 0.509 nan 8.360 nan 0.000 0.462 288 K N -0.334 120.107 120.400 0.069 0.000 2.057 288 K HA 0.045 4.369 4.320 0.005 0.000 0.206 288 K C 2.224 178.881 176.600 0.095 0.000 1.050 288 K CA 1.437 57.773 56.287 0.082 0.000 0.935 288 K CB -0.466 32.073 32.500 0.064 0.000 0.715 288 K HN 0.010 nan 8.250 nan 0.000 0.439 289 S N 0.760 116.508 115.700 0.080 0.000 2.356 289 S HA -0.102 4.371 4.470 0.005 0.000 0.223 289 S C 1.583 176.236 174.600 0.087 0.000 1.032 289 S CA 1.393 59.641 58.200 0.081 0.000 1.005 289 S CB -0.435 62.800 63.200 0.057 0.000 0.867 289 S HN 0.380 nan 8.310 nan 0.000 0.449 290 N N 1.130 119.883 118.700 0.089 0.000 2.069 290 N HA -0.100 4.643 4.740 0.005 0.000 0.191 290 N C 1.774 177.386 175.510 0.169 0.000 1.031 290 N CA 0.962 54.075 53.050 0.104 0.000 0.852 290 N CB -0.419 38.139 38.487 0.117 0.000 1.018 290 N HN 0.373 nan 8.380 nan 0.000 0.423 291 R N 0.893 121.542 120.500 0.247 0.000 2.073 291 R HA -0.097 4.246 4.340 0.005 0.000 0.234 291 R C 0.900 177.345 176.300 0.241 0.000 1.134 291 R CA 1.518 57.827 56.100 0.348 0.000 0.952 291 R CB -0.010 30.462 30.300 0.286 0.000 0.850 291 R HN 0.149 nan 8.270 nan 0.000 0.433 292 D N -0.055 120.439 120.400 0.155 0.000 2.178 292 D HA -0.163 4.481 4.640 0.005 0.000 0.202 292 D C 1.851 178.192 176.300 0.069 0.000 0.974 292 D CA 1.001 55.071 54.000 0.117 0.000 0.841 292 D CB -0.076 40.788 40.800 0.107 0.000 0.953 292 D HN 0.225 nan 8.370 nan 0.000 0.478 293 Q N 0.524 120.349 119.800 0.041 0.000 2.049 293 Q HA 0.025 4.368 4.340 0.005 0.000 0.198 293 Q C 2.285 178.172 176.000 -0.187 0.000 0.971 293 Q CA 0.777 56.566 55.803 -0.023 0.000 0.833 293 Q CB -0.367 28.363 28.738 -0.014 0.000 0.896 293 Q HN 0.249 nan 8.270 nan 0.000 0.434 294 L N 0.318 121.360 121.223 -0.302 0.000 2.046 294 L HA -0.211 4.132 4.340 0.005 0.000 0.208 294 L C 2.182 178.563 176.870 -0.815 0.000 1.077 294 L CA 1.468 55.845 54.840 -0.772 0.000 0.747 294 L CB -0.555 40.950 42.059 -0.922 0.000 0.896 294 L HN 0.338 nan 8.230 nan 0.000 0.432 295 N N 0.469 119.001 118.700 -0.281 0.000 2.036 295 N HA -0.260 4.483 4.740 0.005 0.000 0.195 295 N C 1.814 177.332 175.510 0.014 0.000 1.037 295 N CA 1.515 54.579 53.050 0.024 0.000 0.855 295 N CB -0.166 38.450 38.487 0.214 0.000 1.033 295 N HN 0.243 nan 8.380 nan 0.000 0.423 296 I N -0.064 120.508 120.570 0.003 0.000 2.315 296 I HA -0.184 3.989 4.170 0.005 0.000 0.248 296 I C 1.713 177.922 176.117 0.154 0.000 1.117 296 I CA 0.814 62.160 61.300 0.078 0.000 1.404 296 I CB -0.017 38.031 38.000 0.080 0.000 1.071 296 I HN 0.241 nan 8.210 nan 0.000 0.419 297 I N 0.023 120.570 120.570 -0.039 0.000 2.163 297 I HA -0.334 3.840 4.170 0.005 0.000 0.243 297 I C 2.118 178.316 176.117 0.135 0.000 1.085 297 I CA 1.425 62.675 61.300 -0.084 0.000 1.347 297 I CB -0.400 37.313 38.000 -0.477 0.000 1.044 297 I HN 0.129 nan 8.210 nan 0.000 0.408 298 F N 1.111 121.071 119.950 0.018 0.000 2.216 298 F HA -0.165 4.365 4.527 0.005 0.000 0.300 298 F C 2.312 178.136 175.800 0.041 0.000 1.085 298 F CA 0.903 58.899 58.000 -0.008 0.000 1.326 298 F CB -1.360 37.568 39.000 -0.119 0.000 1.027 298 F HN 0.157 nan 8.300 nan 0.000 0.497 299 N N 0.088 118.930 118.700 0.236 0.000 2.364 299 N HA -0.106 4.637 4.740 0.005 0.000 0.183 299 N C 2.017 177.604 175.510 0.129 0.000 1.022 299 N CA 0.885 54.025 53.050 0.151 0.000 0.883 299 N CB -0.337 38.213 38.487 0.106 0.000 0.965 299 N HN 0.172 nan 8.380 nan 0.000 0.438 300 V N 1.118 121.148 119.914 0.192 0.000 2.436 300 V HA 0.036 4.159 4.120 0.005 0.000 0.240 300 V C 1.883 178.072 176.094 0.157 0.000 1.040 300 V CA 0.859 63.249 62.300 0.151 0.000 1.052 300 V CB -0.129 31.799 31.823 0.176 0.000 0.707 300 V HN 0.283 nan 8.190 nan 0.000 0.469 301 I N -1.300 119.417 120.570 0.244 0.000 3.956 301 I HA 0.634 4.807 4.170 0.005 0.000 0.333 301 I C 0.854 177.063 176.117 0.153 0.000 1.302 301 I CA 0.392 61.812 61.300 0.201 0.000 1.122 301 I CB -0.290 37.872 38.000 0.270 0.000 1.013 301 I HN 0.299 nan 8.210 nan 0.000 0.405 302 G N 2.291 111.177 108.800 0.144 0.000 2.731 302 G HA2 -0.208 3.756 3.960 0.005 0.000 0.686 302 G HA3 -0.208 3.756 3.960 0.005 0.000 0.686 302 G C -0.018 174.858 174.900 -0.040 0.000 1.395 302 G CA -0.269 44.861 45.100 0.050 0.000 0.870 302 G HN 0.694 nan 8.290 nan 0.000 0.591 303 T N 0.441 114.838 114.554 -0.261 0.000 2.855 303 T HA 0.522 4.875 4.350 0.005 0.000 0.314 303 T C -1.862 172.541 174.700 -0.495 0.000 1.077 303 T CA -0.217 61.470 62.100 -0.688 0.000 1.095 303 T CB 1.077 69.555 68.868 -0.650 0.000 0.987 303 T HN 0.619 nan 8.240 nan 0.000 0.546 304 P HA 0.407 nan 4.420 nan 0.000 0.279 304 P C -2.484 174.621 177.300 -0.325 0.000 1.239 304 P CA -1.569 61.221 63.100 -0.517 0.000 0.789 304 P CB -0.437 30.713 31.700 -0.916 0.000 0.933 305 P HA 0.209 nan 4.420 nan 0.000 0.278 305 P C 1.130 178.369 177.300 -0.103 0.000 1.258 305 P CA -0.218 62.806 63.100 -0.127 0.000 0.811 305 P CB 0.185 31.841 31.700 -0.074 0.000 1.063 306 E N 0.898 121.055 120.200 -0.071 0.000 2.114 306 E HA -0.298 4.055 4.350 0.005 0.000 0.199 306 E C 1.399 177.990 176.600 -0.015 0.000 1.008 306 E CA 2.283 58.657 56.400 -0.043 0.000 0.810 306 E CB -1.542 28.142 29.700 -0.027 0.000 0.739 306 E HN 0.804 nan 8.360 nan 0.000 0.456 307 E N 0.524 120.720 120.200 -0.007 0.000 2.472 307 E HA -0.033 4.320 4.350 0.005 0.000 0.200 307 E C 1.100 177.725 176.600 0.042 0.000 1.046 307 E CA 1.110 57.520 56.400 0.017 0.000 0.871 307 E CB 0.174 29.884 29.700 0.017 0.000 0.806 307 E HN 0.517 nan 8.360 nan 0.000 0.533 308 D N -0.063 120.358 120.400 0.034 0.000 2.354 308 D HA 0.046 4.689 4.640 0.005 0.000 0.209 308 D C 1.458 177.862 176.300 0.173 0.000 1.015 308 D CA 0.671 54.736 54.000 0.108 0.000 0.867 308 D CB 0.370 41.219 40.800 0.082 0.000 0.933 308 D HN 0.350 nan 8.370 nan 0.000 0.520 309 L N 0.007 121.280 121.223 0.084 0.000 2.660 309 L HA 0.420 4.763 4.340 0.005 0.000 0.238 309 L C 1.402 178.342 176.870 0.117 0.000 1.161 309 L CA 0.417 55.330 54.840 0.121 0.000 0.937 309 L CB -2.141 39.941 42.059 0.039 0.000 1.122 309 L HN 0.026 nan 8.230 nan 0.000 0.435 314 K N 1.927 122.358 120.400 0.052 0.000 2.383 314 K HA 0.728 5.052 4.320 0.005 0.000 0.286 314 K C 1.392 178.029 176.600 0.063 0.000 1.051 314 K CA 0.422 56.739 56.287 0.050 0.000 0.974 314 K CB -0.575 31.953 32.500 0.047 0.000 0.968 314 K HN 0.696 nan 8.250 nan 0.000 0.475 315 Q N 1.100 120.932 119.800 0.053 0.000 2.230 315 Q HA -0.028 4.315 4.340 0.005 0.000 0.202 315 Q C 2.369 178.412 176.000 0.072 0.000 0.963 315 Q CA 2.064 57.901 55.803 0.058 0.000 0.866 315 Q CB -0.954 27.810 28.738 0.043 0.000 0.931 315 Q HN 1.139 nan 8.270 nan 0.000 0.452 316 E N -0.008 120.232 120.200 0.067 0.000 2.204 316 E HA 0.014 4.367 4.350 0.005 0.000 0.195 316 E C 2.202 178.880 176.600 0.129 0.000 0.990 316 E CA 1.317 57.764 56.400 0.077 0.000 0.821 316 E CB -0.688 29.039 29.700 0.046 0.000 0.750 316 E HN 0.588 nan 8.360 nan 0.000 0.477 317 V N 0.515 120.512 119.914 0.138 0.000 2.488 317 V HA -0.089 4.034 4.120 0.005 0.000 0.246 317 V C 2.578 178.813 176.094 0.236 0.000 1.046 317 V CA 1.325 63.754 62.300 0.215 0.000 1.053 317 V CB -0.290 31.637 31.823 0.173 0.000 0.679 317 V HN 0.570 nan 8.190 nan 0.000 0.458 318 I N 0.929 121.595 120.570 0.159 0.000 2.226 318 I HA -0.239 3.934 4.170 0.005 0.000 0.245 318 I C 2.955 179.147 176.117 0.123 0.000 1.100 318 I CA 1.958 63.334 61.300 0.126 0.000 1.374 318 I CB -0.688 37.362 38.000 0.084 0.000 1.057 318 I HN 0.361 nan 8.210 nan 0.000 0.413 319 K N 0.392 120.869 120.400 0.129 0.000 2.063 319 K HA -0.267 4.057 4.320 0.005 0.000 0.208 319 K C 1.994 178.699 176.600 0.175 0.000 1.048 319 K CA 1.933 58.292 56.287 0.120 0.000 0.928 319 K CB -1.577 30.986 32.500 0.105 0.000 0.713 319 K HN 0.488 nan 8.250 nan 0.000 0.442 320 Y N 0.540 120.904 120.300 0.108 0.000 2.184 320 Y HA 0.032 4.585 4.550 0.005 0.000 0.290 320 Y C 2.058 178.139 175.900 0.301 0.000 1.129 320 Y CA 1.374 59.568 58.100 0.157 0.000 1.144 320 Y CB -0.105 38.453 38.460 0.164 0.000 0.995 320 Y HN 0.161 nan 8.280 nan 0.000 0.513 321 I N 0.755 121.442 120.570 0.194 0.000 2.252 321 I HA -0.272 3.902 4.170 0.005 0.000 0.245 321 I C 2.627 178.802 176.117 0.097 0.000 1.102 321 I CA 1.789 63.185 61.300 0.160 0.000 1.385 321 I CB -0.715 37.367 38.000 0.136 0.000 1.064 321 I HN 0.251 nan 8.210 nan 0.000 0.414 322 K N 0.438 120.864 120.400 0.043 0.000 2.211 322 K HA -0.071 4.252 4.320 0.005 0.000 0.203 322 K C 1.693 178.291 176.600 -0.004 0.000 1.050 322 K CA 1.146 57.424 56.287 -0.016 0.000 0.945 322 K CB -0.892 31.602 32.500 -0.009 0.000 0.732 322 K HN 0.150 nan 8.250 nan 0.000 0.451 323 L N -0.012 121.216 121.223 0.008 0.000 2.610 323 L HA 0.279 4.622 4.340 0.005 0.000 0.232 323 L C 0.116 176.906 176.870 -0.135 0.000 1.149 323 L CA 0.118 54.922 54.840 -0.060 0.000 0.872 323 L CB -0.992 41.024 42.059 -0.072 0.000 0.992 323 L HN 0.322 nan 8.230 nan 0.000 0.447 324 F N 1.259 121.126 119.950 -0.140 0.000 2.504 324 F HA 0.212 4.742 4.527 0.005 0.000 0.369 324 F C -1.333 174.392 175.800 -0.125 0.000 1.082 324 F CA -2.157 55.778 58.000 -0.108 0.000 1.216 324 F CB -0.264 38.687 39.000 -0.082 0.000 1.108 324 F HN -0.080 nan 8.300 nan 0.000 0.554 325 P HA -0.061 nan 4.420 nan 0.000 0.264 325 P C -0.006 177.287 177.300 -0.012 0.000 1.193 325 P CA -0.019 63.086 63.100 0.009 0.000 0.763 325 P CB 0.451 32.160 31.700 0.015 0.000 0.810 326 T N 4.147 118.670 114.554 -0.051 0.000 2.928 326 T HA 0.255 4.608 4.350 0.005 0.000 0.305 326 T C 0.147 174.812 174.700 -0.059 0.000 1.035 326 T CA -0.106 61.941 62.100 -0.089 0.000 1.145 326 T CB -0.241 68.576 68.868 -0.085 0.000 0.963 326 T HN 0.512 nan 8.240 nan 0.000 0.545 327 R N 3.074 123.530 120.500 -0.074 0.000 2.734 327 R HA 0.352 4.695 4.340 0.005 0.000 0.271 327 R C -0.887 175.392 176.300 -0.035 0.000 1.021 327 R CA -0.744 55.336 56.100 -0.033 0.000 0.893 327 R CB 0.479 30.783 30.300 0.007 0.000 1.244 327 R HN 0.411 nan 8.270 nan 0.000 0.464 328 D N -0.111 120.280 120.400 -0.014 0.000 2.327 328 D HA 0.176 4.819 4.640 0.005 0.000 0.205 328 D C 0.942 177.247 176.300 0.008 0.000 0.989 328 D CA 1.720 55.713 54.000 -0.011 0.000 0.873 328 D CB 0.242 41.035 40.800 -0.011 0.000 0.955 328 D HN 0.860 nan 8.370 nan 0.000 0.515 329 G N 1.111 109.926 108.800 0.025 0.000 2.681 329 G HA2 -0.218 3.745 3.960 0.005 0.000 0.220 329 G HA3 -0.218 3.745 3.960 0.005 0.000 0.220 329 G C -0.101 174.809 174.900 0.017 0.000 1.353 329 G CA -0.165 44.961 45.100 0.043 0.000 0.872 329 G HN 0.352 nan 8.290 nan 0.000 0.557 330 I N -3.055 117.521 120.570 0.009 0.000 2.910 330 I HA 0.765 4.938 4.170 0.005 0.000 0.310 330 I C -0.578 175.521 176.117 -0.030 0.000 1.043 330 I CA -1.052 60.234 61.300 -0.022 0.000 1.053 330 I CB 2.265 40.236 38.000 -0.049 0.000 1.242 330 I HN 0.414 nan 8.210 nan 0.000 0.452 331 D N 3.521 123.893 120.400 -0.047 0.000 2.468 331 D HA 0.260 4.904 4.640 0.005 0.000 0.218 331 D C 0.924 177.179 176.300 -0.075 0.000 1.155 331 D CA -0.017 53.955 54.000 -0.048 0.000 0.924 331 D CB 0.801 41.575 40.800 -0.043 0.000 1.029 331 D HN 0.665 nan 8.370 nan 0.000 0.515 332 L N 2.159 123.342 121.223 -0.066 0.000 2.187 332 L HA -0.173 4.171 4.340 0.005 0.000 0.213 332 L C 2.362 179.197 176.870 -0.058 0.000 1.100 332 L CA 0.552 55.348 54.840 -0.072 0.000 0.765 332 L CB -0.257 41.776 42.059 -0.043 0.000 0.904 332 L HN 0.305 nan 8.230 nan 0.000 0.437 333 S N 0.009 115.681 115.700 -0.047 0.000 2.359 333 S HA -0.214 4.260 4.470 0.005 0.000 0.224 333 S C 1.982 176.554 174.600 -0.047 0.000 1.035 333 S CA 1.525 59.706 58.200 -0.032 0.000 1.018 333 S CB 0.030 63.218 63.200 -0.020 0.000 0.876 333 S HN 0.386 nan 8.310 nan 0.000 0.448 334 K N 0.649 121.006 120.400 -0.072 0.000 2.097 334 K HA -0.053 4.270 4.320 0.005 0.000 0.205 334 K C 2.307 178.816 176.600 -0.152 0.000 1.050 334 K CA 1.088 57.324 56.287 -0.085 0.000 0.938 334 K CB -0.135 32.317 32.500 -0.079 0.000 0.718 334 K HN 0.296 nan 8.250 nan 0.000 0.442 335 K N 0.324 120.572 120.400 -0.253 0.000 2.057 335 K HA -0.121 4.202 4.320 0.005 0.000 0.206 335 K C 0.063 176.248 176.600 -0.693 0.000 1.050 335 K CA 1.241 57.226 56.287 -0.502 0.000 0.935 335 K CB 0.146 32.238 32.500 -0.680 0.000 0.715 335 K HN 0.053 nan 8.250 nan 0.000 0.439 336 Y N 0.846 120.968 120.300 -0.298 0.000 2.726 336 Y HA 0.163 4.716 4.550 0.006 0.000 0.367 336 Y C 0.740 176.580 175.900 -0.101 0.000 1.038 336 Y CA -0.673 57.126 58.100 -0.501 0.000 1.174 336 Y CB 0.861 38.946 38.460 -0.625 0.000 1.265 336 Y HN 0.104 nan 8.280 nan 0.000 0.622 337 S N -2.499 113.286 115.700 0.141 0.000 2.603 337 S HA -0.060 4.413 4.470 0.005 0.000 0.220 337 S C 1.605 176.309 174.600 0.173 0.000 0.967 337 S CA 0.652 58.925 58.200 0.122 0.000 0.920 337 S CB 0.119 63.352 63.200 0.054 0.000 0.773 337 S HN 0.337 nan 8.310 nan 0.000 0.529 338 S N 0.986 116.883 115.700 0.328 0.000 2.597 338 S HA 0.440 4.913 4.470 0.005 0.000 0.224 338 S C 0.151 174.835 174.600 0.141 0.000 0.955 338 S CA -0.616 57.655 58.200 0.118 0.000 0.933 338 S CB -0.629 62.453 63.200 -0.196 0.000 0.788 338 S HN 0.683 nan 8.310 nan 0.000 0.488 339 I N -0.885 119.817 120.570 0.220 0.000 2.828 339 I HA 0.680 4.853 4.170 0.005 0.000 0.302 339 I C 0.055 176.264 176.117 0.154 0.000 1.101 339 I CA -0.935 60.489 61.300 0.207 0.000 1.031 339 I CB 1.722 39.867 38.000 0.242 0.000 1.231 339 I HN -0.019 nan 8.210 nan 0.000 0.427 340 S N 2.297 118.115 115.700 0.196 0.000 2.596 340 S HA 0.397 4.870 4.470 0.005 0.000 0.260 340 S C 1.296 175.956 174.600 0.100 0.000 1.336 340 S CA 0.023 58.315 58.200 0.153 0.000 0.993 340 S CB 0.524 63.848 63.200 0.206 0.000 0.923 340 S HN 1.116 nan 8.310 nan 0.000 0.567 341 K N 0.176 120.626 120.400 0.084 0.000 2.360 341 K HA -0.059 4.265 4.320 0.005 0.000 0.201 341 K C 1.725 178.370 176.600 0.075 0.000 1.046 341 K CA 1.792 58.114 56.287 0.059 0.000 0.945 341 K CB -1.069 31.464 32.500 0.055 0.000 0.750 341 K HN 0.829 nan 8.250 nan 0.000 0.464 342 E N -0.737 119.545 120.200 0.138 0.000 2.060 342 E HA 0.018 4.371 4.350 0.005 0.000 0.189 342 E C 2.533 179.185 176.600 0.087 0.000 0.974 342 E CA 0.525 57.066 56.400 0.235 0.000 0.808 342 E CB -0.120 29.779 29.700 0.330 0.000 0.768 342 E HN 0.557 nan 8.360 nan 0.000 0.453 343 G N 2.311 111.025 108.800 -0.143 0.000 2.553 343 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 343 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 343 G C 1.534 176.186 174.900 -0.413 0.000 1.195 343 G CA 0.871 45.442 45.100 -0.882 0.000 0.779 343 G HN 0.100 nan 8.290 nan 0.000 0.577 344 I N 1.580 122.014 120.570 -0.228 0.000 2.264 344 I HA -0.140 4.033 4.170 0.005 0.000 0.248 344 I C 2.323 178.371 176.117 -0.115 0.000 1.111 344 I CA 1.819 63.016 61.300 -0.172 0.000 1.382 344 I CB -1.058 36.891 38.000 -0.085 0.000 1.060 344 I HN 0.234 nan 8.210 nan 0.000 0.418 345 D N 0.919 121.289 120.400 -0.050 0.000 2.144 345 D HA -0.214 4.429 4.640 0.005 0.000 0.199 345 D C 2.131 178.394 176.300 -0.062 0.000 0.984 345 D CA 0.920 54.928 54.000 0.014 0.000 0.834 345 D CB 0.088 40.975 40.800 0.146 0.000 0.955 345 D HN 0.152 nan 8.370 nan 0.000 0.465 346 L N -0.060 121.010 121.223 -0.255 0.000 2.027 346 L HA 0.010 4.353 4.340 0.005 0.000 0.206 346 L C 2.129 178.950 176.870 -0.082 0.000 1.074 346 L CA 1.338 55.944 54.840 -0.390 0.000 0.745 346 L CB -0.998 40.706 42.059 -0.590 0.000 0.898 346 L HN 0.225 nan 8.230 nan 0.000 0.433 347 L N -0.117 121.100 121.223 -0.009 0.000 1.989 347 L HA -0.231 4.112 4.340 0.005 0.000 0.211 347 L C 2.355 179.166 176.870 -0.099 0.000 1.071 347 L CA 1.966 56.764 54.840 -0.070 0.000 0.749 347 L CB -0.802 40.984 42.059 -0.454 0.000 0.890 347 L HN 0.406 nan 8.230 nan 0.000 0.431 348 E N -1.188 118.956 120.200 -0.093 0.000 2.268 348 E HA -0.140 4.213 4.350 0.005 0.000 0.195 348 E C 2.066 178.659 176.600 -0.010 0.000 0.995 348 E CA 1.017 57.387 56.400 -0.050 0.000 0.836 348 E CB 0.010 29.695 29.700 -0.025 0.000 0.763 348 E HN 0.502 nan 8.360 nan 0.000 0.491 349 S N 0.245 115.941 115.700 -0.005 0.000 2.425 349 S HA 0.015 4.488 4.470 0.005 0.000 0.225 349 S C 1.821 176.439 174.600 0.030 0.000 1.024 349 S CA 0.466 58.684 58.200 0.030 0.000 0.951 349 S CB 0.070 63.297 63.200 0.045 0.000 0.796 349 S HN 0.211 nan 8.310 nan 0.000 0.498 350 M N 0.748 120.346 119.600 -0.004 0.000 2.229 350 M HA 0.048 4.531 4.480 0.005 0.000 0.264 350 M C 0.623 176.883 176.300 -0.067 0.000 1.063 350 M CA 1.208 56.501 55.300 -0.013 0.000 1.114 350 M CB -0.219 32.365 32.600 -0.026 0.000 1.387 350 M HN 0.173 nan 8.290 nan 0.000 0.420 351 L N 0.305 121.445 121.223 -0.138 0.000 2.912 351 L HA 0.183 4.526 4.340 0.005 0.000 0.240 351 L C 0.031 176.947 176.870 0.076 0.000 1.262 351 L CA -0.548 54.090 54.840 -0.338 0.000 1.058 351 L CB -0.271 41.542 42.059 -0.410 0.000 1.383 351 L HN 0.060 nan 8.230 nan 0.000 0.512 352 R N -0.171 120.456 120.500 0.211 0.000 2.491 352 R HA 0.008 4.351 4.340 0.005 0.000 0.283 352 R C 0.929 177.497 176.300 0.447 0.000 1.072 352 R CA -0.203 56.070 56.100 0.288 0.000 1.048 352 R CB 0.478 30.899 30.300 0.201 0.000 0.983 352 R HN 0.090 nan 8.270 nan 0.000 0.450 353 F N 2.524 122.639 119.950 0.275 0.000 2.102 353 F HA -0.170 4.360 4.527 0.005 0.000 0.298 353 F C 1.142 177.007 175.800 0.108 0.000 1.105 353 F CA 1.223 59.340 58.000 0.195 0.000 1.239 353 F CB 0.093 39.188 39.000 0.158 0.000 0.991 353 F HN 0.439 nan 8.300 nan 0.000 0.474 354 N N 0.971 119.864 118.700 0.322 0.000 2.406 354 N HA 0.022 4.765 4.740 0.005 0.000 0.265 354 N C 1.053 176.605 175.510 0.071 0.000 1.203 354 N CA 0.613 53.766 53.050 0.171 0.000 0.945 354 N CB 1.263 39.879 38.487 0.216 0.000 1.165 354 N HN 0.422 nan 8.380 nan 0.000 0.485 355 A N 4.537 127.345 122.820 -0.020 0.000 1.958 355 A HA -0.235 4.088 4.320 0.005 0.000 0.221 355 A C 1.957 179.565 177.584 0.040 0.000 1.178 355 A CA 1.417 53.455 52.037 0.002 0.000 0.642 355 A CB -0.215 18.766 19.000 -0.032 0.000 0.816 355 A HN 0.831 nan 8.150 nan 0.000 0.453 356 Q N -0.957 118.871 119.800 0.046 0.000 2.245 356 Q HA -0.028 4.315 4.340 0.005 0.000 0.201 356 Q C 1.798 177.833 176.000 0.058 0.000 0.955 356 Q CA 1.743 57.575 55.803 0.048 0.000 0.870 356 Q CB -0.879 27.886 28.738 0.045 0.000 0.945 356 Q HN 0.701 nan 8.270 nan 0.000 0.461 357 K N 1.471 121.916 120.400 0.074 0.000 2.426 357 K HA 0.100 4.423 4.320 0.005 0.000 0.193 357 K C 1.086 177.736 176.600 0.084 0.000 1.028 357 K CA 0.203 56.537 56.287 0.079 0.000 1.047 357 K CB -0.352 32.204 32.500 0.092 0.000 0.821 357 K HN 0.136 nan 8.250 nan 0.000 0.513 358 R N 0.399 120.953 120.500 0.089 0.000 2.590 358 R HA 0.253 4.596 4.340 0.005 0.000 0.274 358 R C 0.119 176.461 176.300 0.070 0.000 1.061 358 R CA -0.230 55.926 56.100 0.094 0.000 1.081 358 R CB 0.061 30.427 30.300 0.110 0.000 0.984 358 R HN 0.488 nan 8.270 nan 0.000 0.448 359 I N 3.670 124.280 120.570 0.066 0.000 2.826 359 I HA -0.098 4.075 4.170 0.005 0.000 0.295 359 I C 0.471 176.612 176.117 0.040 0.000 1.213 359 I CA 0.665 62.001 61.300 0.060 0.000 1.436 359 I CB 0.560 38.598 38.000 0.064 0.000 1.348 359 I HN 0.806 nan 8.210 nan 0.000 0.570 360 T N 4.157 118.731 114.554 0.033 0.000 2.868 360 T HA 0.083 4.436 4.350 0.005 0.000 0.292 360 T C 1.102 175.801 174.700 -0.000 0.000 1.028 360 T CA -0.624 61.477 62.100 0.001 0.000 1.059 360 T CB 1.417 70.286 68.868 0.002 0.000 0.991 360 T HN 0.583 nan 8.240 nan 0.000 0.531 361 I N 0.712 121.258 120.570 -0.040 0.000 2.264 361 I HA -0.153 4.021 4.170 0.005 0.000 0.248 361 I C 1.958 178.077 176.117 0.004 0.000 1.111 361 I CA 1.696 62.978 61.300 -0.030 0.000 1.382 361 I CB -0.505 37.452 38.000 -0.072 0.000 1.060 361 I HN 0.745 nan 8.210 nan 0.000 0.418 362 D N 0.104 120.509 120.400 0.007 0.000 2.123 362 D HA -0.165 4.478 4.640 0.005 0.000 0.200 362 D C 2.107 178.444 176.300 0.062 0.000 0.976 362 D CA 1.092 55.111 54.000 0.031 0.000 0.831 362 D CB 0.030 40.846 40.800 0.028 0.000 0.974 362 D HN 0.403 nan 8.370 nan 0.000 0.469 363 K N 0.936 121.374 120.400 0.063 0.000 2.097 363 K HA -0.079 4.244 4.320 0.005 0.000 0.206 363 K C 2.166 178.848 176.600 0.138 0.000 1.049 363 K CA 1.012 57.353 56.287 0.090 0.000 0.933 363 K CB -0.020 32.533 32.500 0.089 0.000 0.717 363 K HN -0.015 nan 8.250 nan 0.000 0.442 364 A N 1.200 124.087 122.820 0.111 0.000 1.902 364 A HA -0.136 4.187 4.320 0.005 0.000 0.217 364 A C 2.088 179.755 177.584 0.139 0.000 1.181 364 A CA 1.265 53.366 52.037 0.107 0.000 0.623 364 A CB -0.608 18.412 19.000 0.034 0.000 0.818 364 A HN 0.178 nan 8.150 nan 0.000 0.443 365 L N -0.711 120.593 121.223 0.134 0.000 2.141 365 L HA -0.087 4.256 4.340 0.005 0.000 0.209 365 L C 2.324 179.295 176.870 0.168 0.000 1.094 365 L CA 1.235 56.191 54.840 0.195 0.000 0.763 365 L CB -0.108 42.077 42.059 0.210 0.000 0.908 365 L HN 0.292 nan 8.230 nan 0.000 0.437 366 S N -2.384 113.396 115.700 0.134 0.000 2.593 366 S HA -0.006 4.467 4.470 0.005 0.000 0.217 366 S C 0.692 175.344 174.600 0.085 0.000 0.966 366 S CA -0.285 57.970 58.200 0.092 0.000 0.914 366 S CB -0.379 62.861 63.200 0.067 0.000 0.776 366 S HN 0.319 nan 8.310 nan 0.000 0.523 367 H N 2.310 121.414 119.070 0.056 0.000 2.897 367 H HA 0.039 4.599 4.556 0.005 0.000 0.347 367 H C -1.864 173.506 175.328 0.070 0.000 1.068 367 H CA -0.954 55.134 56.048 0.068 0.000 1.426 367 H CB 1.089 30.902 29.762 0.085 0.000 1.410 367 H HN 0.003 nan 8.280 nan 0.000 0.597 368 P HA -0.206 nan 4.420 nan 0.000 0.218 368 P C 1.147 178.551 177.300 0.172 0.000 1.146 368 P CA 1.287 64.390 63.100 0.005 0.000 0.820 368 P CB -0.207 31.451 31.700 -0.069 0.000 0.778 369 Y N -0.135 120.330 120.300 0.276 0.000 2.352 369 Y HA -0.041 4.512 4.550 0.005 0.000 0.292 369 Y C 1.762 177.705 175.900 0.071 0.000 1.136 369 Y CA 1.314 59.521 58.100 0.179 0.000 1.227 369 Y CB -0.516 38.062 38.460 0.198 0.000 0.991 369 Y HN -0.161 nan 8.280 nan 0.000 0.545 370 L N -0.485 120.786 121.223 0.081 0.000 2.667 370 L HA 0.168 4.511 4.340 0.005 0.000 0.232 370 L C 2.324 179.105 176.870 -0.150 0.000 1.138 370 L CA 0.470 55.263 54.840 -0.078 0.000 0.921 370 L CB -0.448 41.612 42.059 0.001 0.000 1.180 370 L HN 0.040 nan 8.230 nan 0.000 0.487 371 K N -0.094 120.252 120.400 -0.090 0.000 2.074 371 K HA -0.259 4.065 4.320 0.005 0.000 0.209 371 K C 1.617 178.134 176.600 -0.139 0.000 1.048 371 K CA 2.218 58.444 56.287 -0.100 0.000 0.926 371 K CB -0.766 31.699 32.500 -0.057 0.000 0.713 371 K HN 0.220 nan 8.250 nan 0.000 0.444 372 D N -0.032 120.276 120.400 -0.154 0.000 2.182 372 D HA -0.115 4.528 4.640 0.005 0.000 0.201 372 D C 1.835 178.035 176.300 -0.167 0.000 0.986 372 D CA 1.994 55.904 54.000 -0.150 0.000 0.847 372 D CB 0.223 40.924 40.800 -0.165 0.000 0.942 372 D HN 0.471 nan 8.370 nan 0.000 0.467 373 V N -2.183 117.590 119.914 -0.234 0.000 3.523 373 V HA 0.225 4.348 4.120 0.005 0.000 0.255 373 V C 1.131 176.934 176.094 -0.485 0.000 1.226 373 V CA -0.371 61.767 62.300 -0.269 0.000 1.092 373 V CB -0.199 31.498 31.823 -0.209 0.000 0.817 373 V HN -0.134 nan 8.190 nan 0.000 0.458 374 R N 1.979 122.100 120.500 -0.632 0.000 2.640 374 R HA 0.132 4.476 4.340 0.005 0.000 0.270 374 R C -0.224 175.903 176.300 -0.289 0.000 1.024 374 R CA 0.547 56.179 56.100 -0.781 0.000 1.085 374 R CB 0.287 30.330 30.300 -0.429 0.000 0.963 374 R HN 0.423 nan 8.270 nan 0.000 0.426 375 K N 3.038 123.391 120.400 -0.079 0.000 3.084 375 K HA 0.027 4.351 4.320 0.005 0.000 0.172 375 K C 0.199 176.865 176.600 0.110 0.000 1.078 375 K CA -0.176 56.140 56.287 0.048 0.000 0.875 375 K CB 1.057 33.611 32.500 0.090 0.000 1.064 375 K HN 0.659 nan 8.250 nan 0.000 0.597 376 E N 1.892 122.147 120.200 0.091 0.000 2.136 376 E HA -0.343 4.010 4.350 0.005 0.000 0.202 376 E C 1.654 178.301 176.600 0.079 0.000 1.019 376 E CA 2.260 58.728 56.400 0.113 0.000 0.819 376 E CB 0.156 29.912 29.700 0.093 0.000 0.739 376 E HN 0.515 nan 8.360 nan 0.000 0.458 377 N N 0.795 119.528 118.700 0.055 0.000 2.205 377 N HA -0.215 4.528 4.740 0.005 0.000 0.186 377 N C 1.849 177.378 175.510 0.031 0.000 1.015 377 N CA 1.446 54.519 53.050 0.039 0.000 0.862 377 N CB -0.598 37.907 38.487 0.029 0.000 0.986 377 N HN 0.348 nan 8.380 nan 0.000 0.429 378 L N 0.053 121.302 121.223 0.044 0.000 2.418 378 L HA 0.129 4.473 4.340 0.005 0.000 0.218 378 L C 0.348 177.227 176.870 0.015 0.000 1.125 378 L CA 0.161 55.023 54.840 0.038 0.000 0.835 378 L CB -0.314 41.784 42.059 0.066 0.000 0.953 378 L HN 0.077 nan 8.230 nan 0.000 0.454 379 E N 2.183 122.378 120.200 -0.008 0.000 2.406 379 E HA -0.059 4.294 4.350 0.005 0.000 0.258 379 E C -0.096 176.301 176.600 -0.339 0.000 1.043 379 E CA -0.004 56.285 56.400 -0.185 0.000 0.929 379 E CB 0.121 29.698 29.700 -0.206 0.000 0.969 379 E HN 0.070 nan 8.360 nan 0.000 0.462 380 N N 3.882 122.381 118.700 -0.335 0.000 2.558 380 N HA 0.107 4.850 4.740 0.005 0.000 0.242 380 N C -1.197 174.218 175.510 -0.158 0.000 0.979 380 N CA -0.436 52.471 53.050 -0.237 0.000 0.931 380 N CB 0.280 38.672 38.487 -0.159 0.000 1.122 380 N HN 0.265 nan 8.380 nan 0.000 0.508 381 F N 0.764 120.873 119.950 0.266 0.000 2.684 381 F HA 0.347 4.877 4.527 0.005 0.000 0.298 381 F C 1.705 177.568 175.800 0.105 0.000 1.120 381 F CA -0.715 57.448 58.000 0.271 0.000 1.332 381 F CB -0.536 38.562 39.000 0.164 0.000 0.986 381 F HN 0.377 nan 8.300 nan 0.000 0.524 382 S N 0.801 116.646 115.700 0.242 0.000 2.465 382 S HA 0.414 4.888 4.470 0.005 0.000 0.307 382 S C 0.717 175.379 174.600 0.102 0.000 1.187 382 S CA 0.509 58.787 58.200 0.130 0.000 1.141 382 S CB -0.031 63.225 63.200 0.093 0.000 1.108 382 S HN 0.240 nan 8.310 nan 0.000 0.525 383 T N 1.076 115.594 114.554 -0.060 0.000 2.654 383 T HA 0.860 5.213 4.350 0.005 0.000 0.289 383 T C -1.020 173.608 174.700 -0.119 0.000 1.062 383 T CA 0.602 62.601 62.100 -0.169 0.000 1.041 383 T CB 1.275 69.759 68.868 -0.640 0.000 1.417 383 T HN 0.995 nan 8.240 nan 0.000 0.510 384 E N 0.186 120.310 120.200 -0.127 0.000 2.383 384 E HA 0.601 4.954 4.350 0.005 0.000 0.275 384 E C -1.043 175.490 176.600 -0.113 0.000 0.918 384 E CA -0.873 55.469 56.400 -0.096 0.000 0.764 384 E CB 1.304 30.971 29.700 -0.056 0.000 1.252 384 E HN 0.527 nan 8.360 nan 0.000 0.449 385 K N 1.153 121.494 120.400 -0.098 0.000 2.382 385 K HA 0.240 4.563 4.320 0.005 0.000 0.286 385 K C 0.140 176.692 176.600 -0.079 0.000 1.062 385 K CA -0.411 55.818 56.287 -0.096 0.000 1.000 385 K CB -0.418 32.033 32.500 -0.082 0.000 0.954 385 K HN 0.506 nan 8.250 nan 0.000 0.470 386 I N 4.190 124.710 120.570 -0.083 0.000 2.741 386 I HA -0.015 4.159 4.170 0.005 0.000 0.288 386 I C 0.554 176.623 176.117 -0.080 0.000 1.192 386 I CA 0.098 61.351 61.300 -0.078 0.000 1.426 386 I CB 0.144 38.094 38.000 -0.083 0.000 1.367 386 I HN 0.478 nan 8.210 nan 0.000 0.563 387 I N 7.915 128.438 120.570 -0.078 0.000 2.362 387 I HA 0.270 4.443 4.170 0.005 0.000 0.289 387 I C 0.043 176.088 176.117 -0.119 0.000 0.994 387 I CA -0.606 60.643 61.300 -0.085 0.000 1.158 387 I CB 0.845 38.812 38.000 -0.055 0.000 1.315 387 I HN 0.296 nan 8.210 nan 0.000 0.451 388 L N 8.017 129.123 121.223 -0.195 0.000 2.397 388 L HA 0.235 4.578 4.340 0.005 0.000 0.271 388 L C -0.979 175.744 176.870 -0.246 0.000 1.148 388 L CA -1.185 53.456 54.840 -0.332 0.000 0.825 388 L CB 0.650 42.309 42.059 -0.666 0.000 1.117 388 L HN 0.403 nan 8.230 nan 0.000 0.456 389 P HA -0.009 nan 4.420 nan 0.000 0.249 389 P C -0.702 176.738 177.300 0.234 0.000 1.241 389 P CA 0.494 63.634 63.100 0.067 0.000 0.781 389 P CB -0.256 31.521 31.700 0.128 0.000 1.088 390 F N -0.905 119.081 119.950 0.060 0.000 2.596 390 F HA 0.465 4.995 4.527 0.005 0.000 0.311 390 F C -0.641 175.178 175.800 0.032 0.000 1.116 390 F CA -2.216 55.822 58.000 0.064 0.000 0.957 390 F CB 0.606 39.512 39.000 -0.156 0.000 1.250 390 F HN -0.331 nan 8.300 nan 0.000 0.444 391 D N 1.048 121.540 120.400 0.153 0.000 2.443 391 D HA 0.189 4.832 4.640 0.005 0.000 0.239 391 D C 0.801 177.194 176.300 0.156 0.000 1.136 391 D CA 0.449 54.501 54.000 0.086 0.000 0.879 391 D CB 0.912 41.796 40.800 0.140 0.000 1.195 391 D HN 0.865 nan 8.370 nan 0.000 0.443 392 D N 2.052 122.528 120.400 0.127 0.000 2.149 392 D HA -0.130 4.514 4.640 0.005 0.000 0.201 392 D C 1.691 178.109 176.300 0.197 0.000 0.972 392 D CA 1.234 55.358 54.000 0.207 0.000 0.835 392 D CB -0.933 39.948 40.800 0.135 0.000 0.966 392 D HN 0.759 nan 8.370 nan 0.000 0.476 393 W N 0.011 121.370 121.300 0.098 0.000 2.425 393 W HA 0.161 4.824 4.660 0.005 0.000 0.277 393 W C 1.007 177.571 176.519 0.076 0.000 1.231 393 W CA 0.123 57.511 57.345 0.071 0.000 1.248 393 W CB -0.548 28.939 29.460 0.045 0.000 1.117 393 W HN 0.153 nan 8.180 nan 0.000 0.568 394 M N 2.574 121.623 119.600 -0.917 0.000 2.245 394 M HA 0.142 4.625 4.480 0.005 0.000 0.344 394 M C -0.751 175.309 176.300 -0.400 0.000 1.170 394 M CA 0.369 55.071 55.300 -0.997 0.000 1.135 394 M CB 1.121 33.274 32.600 -0.745 0.000 1.574 394 M HN -0.227 nan 8.290 nan 0.000 0.452 395 V N 7.249 126.973 119.914 -0.316 0.000 2.288 395 V HA 0.262 4.385 4.120 0.005 0.000 0.266 395 V C 0.086 176.095 176.094 -0.142 0.000 1.048 395 V CA -0.524 61.680 62.300 -0.159 0.000 0.842 395 V CB -0.044 31.733 31.823 -0.078 0.000 1.064 395 V HN 0.760 nan 8.190 nan 0.000 0.472 396 L N 3.759 124.884 121.223 -0.163 0.000 2.436 396 L HA 0.438 4.781 4.340 0.005 0.000 0.265 396 L C 0.977 177.796 176.870 -0.084 0.000 1.168 396 L CA 0.053 54.802 54.840 -0.152 0.000 0.815 396 L CB 1.071 42.964 42.059 -0.276 0.000 1.109 396 L HN 0.725 nan 8.230 nan 0.000 0.462 397 S N -0.514 115.157 115.700 -0.048 0.000 2.652 397 S HA 0.117 4.590 4.470 0.005 0.000 0.270 397 S C 0.746 175.348 174.600 0.003 0.000 1.243 397 S CA -0.760 57.430 58.200 -0.017 0.000 0.999 397 S CB 1.533 64.728 63.200 -0.008 0.000 0.973 397 S HN 0.743 nan 8.310 nan 0.000 0.544 398 E N 0.572 120.778 120.200 0.010 0.000 2.209 398 E HA -0.166 4.187 4.350 0.005 0.000 0.196 398 E C 1.298 177.872 176.600 -0.043 0.000 0.993 398 E CA 1.363 57.774 56.400 0.018 0.000 0.819 398 E CB -0.215 29.451 29.700 -0.057 0.000 0.745 398 E HN 0.775 nan 8.360 nan 0.000 0.477 399 T N 0.195 114.728 114.554 -0.034 0.000 2.942 399 T HA -0.062 4.291 4.350 0.005 0.000 0.265 399 T C 1.670 176.408 174.700 0.064 0.000 1.062 399 T CA 0.843 62.932 62.100 -0.017 0.000 1.139 399 T CB 0.063 68.916 68.868 -0.024 0.000 0.883 399 T HN 0.236 nan 8.240 nan 0.000 0.468 400 Q N 0.333 120.167 119.800 0.056 0.000 2.049 400 Q HA 0.110 4.453 4.340 0.005 0.000 0.198 400 Q C 2.373 178.375 176.000 0.003 0.000 0.971 400 Q CA 0.940 56.782 55.803 0.064 0.000 0.833 400 Q CB -0.253 28.482 28.738 -0.005 0.000 0.896 400 Q HN 0.418 nan 8.270 nan 0.000 0.434 401 L N 0.475 121.697 121.223 -0.002 0.000 2.043 401 L HA -0.262 4.081 4.340 0.005 0.000 0.212 401 L C 2.679 179.786 176.870 0.396 0.000 1.075 401 L CA 1.481 56.373 54.840 0.086 0.000 0.752 401 L CB -0.417 41.787 42.059 0.242 0.000 0.891 401 L HN 0.204 nan 8.230 nan 0.000 0.432 402 R N -1.040 119.700 120.500 0.399 0.000 2.115 402 R HA -0.207 4.136 4.340 0.005 0.000 0.226 402 R C 2.416 178.975 176.300 0.432 0.000 1.100 402 R CA 1.238 57.600 56.100 0.438 0.000 0.980 402 R CB -0.235 30.049 30.300 -0.027 0.000 0.875 402 R HN 0.351 nan 8.270 nan 0.000 0.445 403 Y N 0.796 121.216 120.300 0.200 0.000 2.220 403 Y HA -0.093 4.460 4.550 0.005 0.000 0.291 403 Y C 1.767 177.773 175.900 0.177 0.000 1.129 403 Y CA 1.492 59.699 58.100 0.179 0.000 1.161 403 Y CB -0.144 38.411 38.460 0.158 0.000 0.997 403 Y HN -0.040 nan 8.280 nan 0.000 0.522 404 I N -0.721 119.907 120.570 0.097 0.000 2.179 404 I HA -0.323 3.850 4.170 0.005 0.000 0.242 404 I C 2.010 178.078 176.117 -0.081 0.000 1.088 404 I CA 1.497 62.741 61.300 -0.092 0.000 1.357 404 I CB -0.640 37.233 38.000 -0.212 0.000 1.051 404 I HN 0.150 nan 8.210 nan 0.000 0.409 405 F N 0.928 120.912 119.950 0.057 0.000 2.065 405 F HA -0.271 4.259 4.527 0.005 0.000 0.298 405 F C 2.387 178.225 175.800 0.063 0.000 1.112 405 F CA 1.723 59.790 58.000 0.111 0.000 1.212 405 F CB -0.751 38.426 39.000 0.295 0.000 0.975 405 F HN -0.047 nan 8.300 nan 0.000 0.476 406 L N -0.766 120.617 121.223 0.266 0.000 2.131 406 L HA -0.223 4.120 4.340 0.005 0.000 0.210 406 L C 2.380 179.239 176.870 -0.018 0.000 1.092 406 L CA 1.105 56.001 54.840 0.093 0.000 0.759 406 L CB -0.485 41.637 42.059 0.105 0.000 0.903 406 L HN 0.038 nan 8.230 nan 0.000 0.435 407 K N 0.042 120.356 120.400 -0.144 0.000 2.057 407 K HA -0.137 4.186 4.320 0.005 0.000 0.206 407 K C 2.068 178.659 176.600 -0.015 0.000 1.050 407 K CA 1.125 57.310 56.287 -0.169 0.000 0.935 407 K CB -0.027 32.266 32.500 -0.346 0.000 0.715 407 K HN 0.129 nan 8.250 nan 0.000 0.439 408 E N 0.115 120.334 120.200 0.031 0.000 2.106 408 E HA -0.125 4.229 4.350 0.005 0.000 0.192 408 E C 2.048 178.779 176.600 0.217 0.000 0.984 408 E CA 1.011 57.480 56.400 0.115 0.000 0.806 408 E CB -0.130 29.633 29.700 0.104 0.000 0.750 408 E HN 0.372 nan 8.360 nan 0.000 0.458 409 I N 0.949 121.623 120.570 0.173 0.000 2.493 409 I HA -0.248 3.925 4.170 0.005 0.000 0.254 409 I C 2.709 178.983 176.117 0.261 0.000 1.160 409 I CA 0.881 62.300 61.300 0.200 0.000 1.445 409 I CB -0.152 37.883 38.000 0.059 0.000 1.086 409 I HN 0.085 nan 8.210 nan 0.000 0.433 410 Q N 0.706 120.599 119.800 0.155 0.000 2.172 410 Q HA -0.190 4.153 4.340 0.005 0.000 0.200 410 Q C 2.297 178.371 176.000 0.122 0.000 0.964 410 Q CA 1.723 57.605 55.803 0.131 0.000 0.855 410 Q CB 0.019 28.791 28.738 0.056 0.000 0.918 410 Q HN 0.552 nan 8.270 nan 0.000 0.444 411 S N -0.922 114.840 115.700 0.104 0.000 2.469 411 S HA -0.108 4.365 4.470 0.005 0.000 0.238 411 S C 1.177 175.676 174.600 -0.169 0.000 0.998 411 S CA 0.744 58.930 58.200 -0.023 0.000 0.957 411 S CB -0.279 62.895 63.200 -0.043 0.000 0.764 411 S HN 0.444 nan 8.310 nan 0.000 0.514 412 F N 0.882 120.834 119.950 0.003 0.000 2.731 412 F HA 0.372 4.902 4.527 0.005 0.000 0.298 412 F C 0.901 176.467 175.800 -0.389 0.000 1.106 412 F CA -0.231 57.689 58.000 -0.133 0.000 1.329 412 F CB 0.439 39.411 39.000 -0.047 0.000 1.100 412 F HN 0.311 nan 8.300 nan 0.000 0.592 413 H N -0.721 118.424 119.070 0.125 0.000 3.162 413 H HA 0.391 4.950 4.556 0.005 0.000 0.309 413 H C 0.700 176.047 175.328 0.031 0.000 1.156 413 H CA -0.057 56.030 56.048 0.065 0.000 1.586 413 H CB 1.316 31.116 29.762 0.064 0.000 1.740 413 H HN 0.063 nan 8.280 nan 0.000 0.525 414 A N 2.831 125.696 122.820 0.075 0.000 1.933 414 A HA -0.194 4.129 4.320 0.005 0.000 0.218 414 A C 2.049 179.668 177.584 0.058 0.000 1.175 414 A CA 1.712 53.776 52.037 0.046 0.000 0.628 414 A CB -0.166 18.840 19.000 0.010 0.000 0.814 414 A HN 0.775 nan 8.150 nan 0.000 0.444 415 D N -0.197 120.244 120.400 0.068 0.000 2.221 415 D HA -0.134 4.509 4.640 0.005 0.000 0.204 415 D C 0.888 177.219 176.300 0.052 0.000 0.982 415 D CA 0.401 54.435 54.000 0.057 0.000 0.857 415 D CB -0.682 40.153 40.800 0.059 0.000 0.934 415 D HN 0.337 nan 8.370 nan 0.000 0.475 416 L N 1.397 122.659 121.223 0.065 0.000 2.584 416 L HA 0.096 4.439 4.340 0.005 0.000 0.272 416 L C -0.479 176.413 176.870 0.036 0.000 1.195 416 L CA -0.172 54.689 54.840 0.035 0.000 0.920 416 L CB -0.183 41.894 42.059 0.029 0.000 1.173 416 L HN -0.117 nan 8.230 nan 0.000 0.489 417 I N 6.715 127.303 120.570 0.030 0.000 2.342 417 I HA 0.226 4.399 4.170 0.005 0.000 0.291 417 I C 0.125 176.269 176.117 0.046 0.000 1.010 417 I CA -0.255 61.069 61.300 0.040 0.000 1.308 417 I CB 0.770 38.792 38.000 0.037 0.000 1.400 417 I HN 0.376 nan 8.210 nan 0.000 0.488 418 I N 8.529 129.137 120.570 0.064 0.000 2.533 418 I HA 0.128 4.301 4.170 0.005 0.000 0.284 418 I C -1.892 174.273 176.117 0.080 0.000 1.109 418 I CA -2.108 59.244 61.300 0.087 0.000 1.412 418 I CB -0.324 37.756 38.000 0.133 0.000 1.396 418 I HN 0.286 nan 8.210 nan 0.000 0.543 419 P HA 0.015 nan 4.420 nan 0.000 0.261 419 P C 0.602 177.935 177.300 0.055 0.000 1.183 419 P CA 0.038 63.174 63.100 0.061 0.000 0.761 419 P CB 0.573 32.312 31.700 0.064 0.000 0.785 420 A N 4.117 126.959 122.820 0.036 0.000 2.024 420 A HA -0.202 4.121 4.320 0.005 0.000 0.220 420 A C 2.225 179.809 177.584 -0.000 0.000 1.164 420 A CA 2.289 54.336 52.037 0.017 0.000 0.643 420 A CB -1.351 17.661 19.000 0.020 0.000 0.806 420 A HN 0.502 nan 8.150 nan 0.000 0.451 421 K N -0.164 120.241 120.400 0.009 0.000 2.209 421 K HA 0.130 4.453 4.320 0.005 0.000 0.204 421 K C 1.739 178.338 176.600 -0.002 0.000 1.048 421 K CA 1.606 57.892 56.287 -0.002 0.000 0.940 421 K CB -0.881 31.619 32.500 0.001 0.000 0.729 421 K HN 0.566 nan 8.250 nan 0.000 0.451 422 L N -0.001 121.240 121.223 0.030 0.000 2.416 422 L HA 0.116 4.460 4.340 0.005 0.000 0.216 422 L C 0.878 177.782 176.870 0.058 0.000 1.098 422 L CA -0.412 54.468 54.840 0.067 0.000 0.840 422 L CB -0.044 42.102 42.059 0.146 0.000 0.981 422 L HN 0.285 nan 8.230 nan 0.000 0.462 423 N N 1.472 120.185 118.700 0.022 0.000 2.454 423 N HA 0.156 4.899 4.740 0.005 0.000 0.254 423 N C -0.692 174.657 175.510 -0.268 0.000 1.228 423 N CA 0.529 53.552 53.050 -0.045 0.000 0.900 423 N CB 0.592 39.028 38.487 -0.084 0.000 1.089 423 N HN 0.035 nan 8.380 nan 0.000 0.449 424 I N 3.283 123.601 120.570 -0.420 0.000 2.503 424 I HA 0.122 4.295 4.170 0.005 0.000 0.282 424 I C 0.674 176.599 176.117 -0.320 0.000 1.059 424 I CA -0.705 60.334 61.300 -0.435 0.000 1.081 424 I CB 1.489 39.166 38.000 -0.539 0.000 1.210 424 I HN 0.501 nan 8.210 nan 0.000 0.450 425 H N 3.190 122.201 119.070 -0.099 0.000 2.357 425 H HA -0.039 4.520 4.556 0.005 0.000 0.301 425 H C 0.617 175.895 175.328 -0.084 0.000 1.082 425 H CA 1.196 57.209 56.048 -0.058 0.000 1.342 425 H CB 0.413 30.154 29.762 -0.035 0.000 1.389 425 H HN 0.559 nan 8.280 nan 0.000 0.511 426 Q N 1.089 120.885 119.800 -0.005 0.000 2.401 426 Q HA 0.426 4.769 4.340 0.005 0.000 0.260 426 Q C -0.667 175.222 176.000 -0.184 0.000 1.034 426 Q CA -0.415 55.343 55.803 -0.075 0.000 0.737 426 Q CB 0.747 29.460 28.738 -0.042 0.000 1.227 426 Q HN 0.249 nan 8.270 nan 0.000 0.488 427 K N 1.059 121.279 120.400 -0.301 0.000 2.087 427 K HA 0.630 4.954 4.320 0.005 0.000 0.255 427 K C 0.699 176.999 176.600 -0.499 0.000 0.988 427 K CA 0.263 56.210 56.287 -0.566 0.000 0.915 427 K CB 0.816 32.696 32.500 -1.033 0.000 1.043 427 K HN 0.781 nan 8.250 nan 0.000 0.457 428 S N -0.103 115.294 115.700 -0.505 0.000 2.511 428 S HA 0.436 4.909 4.470 0.005 0.000 0.214 428 S C 0.569 175.083 174.600 -0.143 0.000 0.997 428 S CA 0.051 58.119 58.200 -0.221 0.000 0.908 428 S CB -0.515 62.642 63.200 -0.073 0.000 0.803 428 S HN 0.711 nan 8.310 nan 0.000 0.504 429 F N 0.000 119.952 119.950 0.003 0.000 2.286 429 F HA 0.000 4.530 4.527 0.006 0.000 0.279 429 F CA 0.000 58.013 58.000 0.021 0.000 1.383 429 F CB 0.000 39.024 39.000 0.041 0.000 1.145 429 F HN 0.000 nan 8.300 nan 0.000 0.574