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 1pio_1_A DATA FIRST_RESID 31 DATA SEQUENCE KELNDLEKKY NAHIGVYALD TKSGKEVXKF NSDKRFAYAS TSKAINSAIL DATA SEQUENCE LEQVXXPYNK LNKKVHINKD DIVAYSPILE KYVGKDITLK ALIEASMTYS DATA SEQUENCE DNTANNKIIK EIGGIKKVKQ RLKELGDKVT NPVRYEIELN YYSPKSKKDT DATA SEQUENCE STPAAFGKTL NKLIANGKLS KENKKFLLDL MLNNKSGDTL IKDGVPKDYK DATA SEQUENCE VADKSGQSXT YASRNDVAFV YPKGQSEPIV LVIFTNKDNK SDKPNDKLIS DATA SEQUENCE ETAKSVMKEF 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.559 176.600 -0.069 0.000 0.988 31 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 31 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 32 E N 1.129 121.279 120.200 -0.084 0.000 2.321 32 E HA 0.358 4.708 4.350 0.000 0.000 0.281 32 E C -0.755 175.735 176.600 -0.184 0.000 0.910 32 E CA -0.518 55.803 56.400 -0.132 0.000 0.770 32 E CB 1.100 30.738 29.700 -0.104 0.000 1.225 32 E HN 0.401 nan 8.360 nan 0.000 0.417 33 L N 3.307 124.326 121.223 -0.339 0.000 2.156 33 L HA 0.073 4.414 4.340 0.000 0.000 0.208 33 L C 1.640 178.220 176.870 -0.484 0.000 1.095 33 L CA 1.139 55.698 54.840 -0.469 0.000 0.770 33 L CB -1.054 40.533 42.059 -0.787 0.000 0.914 33 L HN 0.654 nan 8.230 nan 0.000 0.439 34 N N 0.221 118.612 118.700 -0.515 0.000 2.043 34 N HA -0.203 4.537 4.740 0.000 0.000 0.193 34 N C 1.336 176.825 175.510 -0.034 0.000 1.037 34 N CA 1.684 54.626 53.050 -0.179 0.000 0.851 34 N CB -0.060 38.386 38.487 -0.068 0.000 1.027 34 N HN 0.327 nan 8.380 nan 0.000 0.422 35 D N 1.080 121.450 120.400 -0.050 0.000 2.182 35 D HA -0.110 4.530 4.640 0.000 0.000 0.201 35 D C 2.126 178.443 176.300 0.028 0.000 0.986 35 D CA 0.340 54.335 54.000 -0.008 0.000 0.847 35 D CB -0.330 40.457 40.800 -0.021 0.000 0.942 35 D HN 0.290 nan 8.370 nan 0.000 0.467 36 L N 0.719 121.962 121.223 0.034 0.000 2.131 36 L HA -0.171 4.169 4.340 0.000 0.000 0.210 36 L C 2.275 179.276 176.870 0.219 0.000 1.092 36 L CA 1.160 56.090 54.840 0.149 0.000 0.759 36 L CB -0.251 41.862 42.059 0.089 0.000 0.903 36 L HN 0.057 nan 8.230 nan 0.000 0.435 37 E N -0.326 119.962 120.200 0.146 0.000 2.107 37 E HA -0.164 4.186 4.350 0.000 0.000 0.191 37 E C 2.128 178.793 176.600 0.108 0.000 0.982 37 E CA 0.663 57.157 56.400 0.158 0.000 0.809 37 E CB 0.159 29.983 29.700 0.208 0.000 0.756 37 E HN 0.395 nan 8.360 nan 0.000 0.459 38 K N 1.298 121.744 120.400 0.077 0.000 2.001 38 K HA -0.138 4.182 4.320 0.000 0.000 0.208 38 K C 2.039 178.636 176.600 -0.006 0.000 1.048 38 K CA 0.875 57.184 56.287 0.037 0.000 0.932 38 K CB -0.399 32.115 32.500 0.023 0.000 0.715 38 K HN 0.008 nan 8.250 nan 0.000 0.437 39 K N 0.188 120.570 120.400 -0.029 0.000 2.063 39 K HA -0.162 4.158 4.320 0.000 0.000 0.208 39 K C 1.449 177.849 176.600 -0.335 0.000 1.048 39 K CA 1.581 57.759 56.287 -0.182 0.000 0.928 39 K CB -0.030 32.352 32.500 -0.196 0.000 0.713 39 K HN 0.153 nan 8.250 nan 0.000 0.442 40 Y N -0.081 120.217 120.300 -0.004 0.000 2.467 40 Y HA 0.152 4.702 4.550 0.000 0.000 0.250 40 Y C 0.171 176.059 175.900 -0.021 0.000 1.155 40 Y CA -0.120 57.975 58.100 -0.008 0.000 1.249 40 Y CB 0.092 38.551 38.460 -0.003 0.000 1.146 40 Y HN 0.203 nan 8.280 nan 0.000 0.524 41 N N 0.521 119.264 118.700 0.071 0.000 2.705 41 N HA -0.209 4.531 4.740 0.000 0.000 0.255 41 N C -0.479 174.997 175.510 -0.056 0.000 1.008 41 N CA 0.159 53.215 53.050 0.010 0.000 0.742 41 N CB -0.706 37.787 38.487 0.011 0.000 0.906 41 N HN 0.395 nan 8.380 nan 0.000 0.541 42 A N 0.665 123.426 122.820 -0.098 0.000 2.539 42 A HA 0.771 5.091 4.320 0.000 0.000 0.272 42 A C -1.180 176.137 177.584 -0.445 0.000 1.286 42 A CA -0.554 51.341 52.037 -0.237 0.000 0.792 42 A CB 1.159 20.155 19.000 -0.007 0.000 1.355 42 A HN 0.501 nan 8.150 nan 0.000 0.472 43 H N -0.834 118.372 119.070 0.227 0.000 2.690 43 H HA 0.623 5.179 4.556 0.000 0.000 0.368 43 H C -1.349 174.195 175.328 0.359 0.000 1.150 43 H CA -0.423 55.792 56.048 0.280 0.000 1.174 43 H CB 1.496 31.400 29.762 0.237 0.000 1.684 43 H HN 0.470 nan 8.280 nan 0.000 0.538 44 I N 1.050 121.919 120.570 0.499 0.000 2.465 44 I HA 0.378 4.549 4.170 0.000 0.000 0.291 44 I C 0.210 176.506 176.117 0.298 0.000 1.014 44 I CA -0.665 60.866 61.300 0.385 0.000 1.093 44 I CB 2.279 40.580 38.000 0.501 0.000 1.267 44 I HN 0.632 nan 8.210 nan 0.000 0.431 45 G N 5.987 114.750 108.800 -0.061 0.000 2.605 45 G HA2 0.627 4.588 3.960 0.000 0.000 0.304 45 G HA3 0.627 4.588 3.960 0.000 0.000 0.304 45 G C -1.111 173.691 174.900 -0.163 0.000 1.333 45 G CA -0.257 44.684 45.100 -0.264 0.000 0.973 45 G HN 0.318 nan 8.290 nan 0.000 0.507 46 V N 2.181 122.101 119.914 0.010 0.000 2.823 46 V HA 0.698 4.818 4.120 0.000 0.000 0.312 46 V C -1.238 174.923 176.094 0.110 0.000 1.072 46 V CA -0.946 61.377 62.300 0.037 0.000 0.937 46 V CB 2.074 33.976 31.823 0.132 0.000 1.013 46 V HN 0.713 nan 8.190 nan 0.000 0.430 47 Y N 2.601 122.849 120.300 -0.086 0.000 2.264 47 Y HA 0.685 5.235 4.550 0.000 0.000 0.321 47 Y C -0.606 175.253 175.900 -0.069 0.000 1.199 47 Y CA -0.613 57.449 58.100 -0.063 0.000 1.175 47 Y CB 1.110 39.508 38.460 -0.104 0.000 1.213 47 Y HN 0.845 nan 8.280 nan 0.000 0.414 48 A N 6.937 129.442 122.820 -0.526 0.000 2.330 48 A HA 0.749 5.069 4.320 0.000 0.000 0.313 48 A C -2.156 175.061 177.584 -0.612 0.000 1.124 48 A CA -0.710 51.049 52.037 -0.463 0.000 0.774 48 A CB 1.251 20.227 19.000 -0.040 0.000 1.198 48 A HN 0.698 nan 8.150 nan 0.000 0.465 49 L N 3.114 123.935 121.223 -0.670 0.000 2.372 49 L HA 0.442 4.782 4.340 0.000 0.000 0.274 49 L C -1.206 175.436 176.870 -0.380 0.000 0.988 49 L CA -0.354 54.218 54.840 -0.447 0.000 0.833 49 L CB 1.488 43.342 42.059 -0.343 0.000 1.236 49 L HN 0.812 nan 8.230 nan 0.000 0.410 50 D N 2.896 123.103 120.400 -0.321 0.000 2.351 50 D HA 0.127 4.767 4.640 0.000 0.000 0.251 50 D C 0.823 177.028 176.300 -0.159 0.000 1.137 50 D CA 0.094 53.893 54.000 -0.334 0.000 0.879 50 D CB 1.590 42.285 40.800 -0.175 0.000 1.181 50 D HN 0.632 nan 8.370 nan 0.000 0.448 51 T N 3.372 117.836 114.554 -0.149 0.000 3.023 51 T HA -0.055 4.295 4.350 0.000 0.000 0.266 51 T C 1.569 176.240 174.700 -0.048 0.000 1.093 51 T CA 0.649 62.704 62.100 -0.076 0.000 1.129 51 T CB 0.296 69.126 68.868 -0.064 0.000 0.899 51 T HN 0.381 nan 8.240 nan 0.000 0.491 52 K N 1.232 121.600 120.400 -0.054 0.000 2.025 52 K HA -0.039 4.281 4.320 0.000 0.000 0.211 52 K C 2.759 179.356 176.600 -0.005 0.000 1.029 52 K CA 1.242 57.514 56.287 -0.025 0.000 0.948 52 K CB -0.244 32.242 32.500 -0.025 0.000 0.768 52 K HN 0.291 nan 8.250 nan 0.000 0.446 53 S N -0.695 115.012 115.700 0.011 0.000 2.368 53 S HA -0.040 4.430 4.470 0.000 0.000 0.225 53 S C 1.433 176.056 174.600 0.037 0.000 1.030 53 S CA 1.388 59.610 58.200 0.037 0.000 0.999 53 S CB -0.439 62.809 63.200 0.079 0.000 0.844 53 S HN 0.694 nan 8.310 nan 0.000 0.459 54 G N 1.018 109.836 108.800 0.030 0.000 2.131 54 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 54 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 54 G C -0.124 174.816 174.900 0.067 0.000 0.990 54 G CA 0.191 45.310 45.100 0.032 0.000 0.671 54 G HN 0.811 nan 8.290 nan 0.000 0.521 55 K N 0.848 121.322 120.400 0.124 0.000 2.298 55 K HA 0.425 4.745 4.320 0.000 0.000 0.280 55 K C -0.218 176.514 176.600 0.222 0.000 1.032 55 K CA -0.102 56.298 56.287 0.188 0.000 0.958 55 K CB 0.309 32.976 32.500 0.279 0.000 0.978 55 K HN 0.353 nan 8.250 nan 0.000 0.472 56 E N 3.310 123.598 120.200 0.146 0.000 2.182 56 E HA 0.200 4.550 4.350 0.000 0.000 0.258 56 E C -0.792 175.873 176.600 0.109 0.000 0.879 56 E CA -0.758 55.703 56.400 0.102 0.000 0.754 56 E CB 2.014 31.793 29.700 0.131 0.000 1.162 56 E HN 0.276 nan 8.360 nan 0.000 0.419 60 F N 3.626 123.621 119.950 0.075 0.000 2.499 60 F HA 0.410 4.937 4.527 0.000 0.000 0.333 60 F C -0.127 175.735 175.800 0.102 0.000 1.138 60 F CA -0.516 57.529 58.000 0.075 0.000 0.945 60 F CB 1.081 40.117 39.000 0.060 0.000 1.181 60 F HN 0.803 nan 8.300 nan 0.000 0.435 61 N N 2.094 120.557 118.700 -0.395 0.000 2.741 61 N HA -0.247 4.493 4.740 0.000 0.000 0.251 61 N C 1.300 176.815 175.510 0.008 0.000 1.112 61 N CA 1.332 54.239 53.050 -0.237 0.000 0.750 61 N CB -1.309 37.003 38.487 -0.291 0.000 1.119 61 N HN 0.662 nan 8.380 nan 0.000 0.561 62 S N -1.683 114.030 115.700 0.022 0.000 2.537 62 S HA -0.077 4.394 4.470 0.000 0.000 0.240 62 S C 0.841 175.456 174.600 0.024 0.000 0.981 62 S CA 0.915 59.137 58.200 0.037 0.000 0.948 62 S CB 0.262 63.503 63.200 0.068 0.000 0.759 62 S HN 0.159 nan 8.310 nan 0.000 0.531 63 D N 0.936 121.357 120.400 0.035 0.000 2.462 63 D HA 0.303 4.943 4.640 0.000 0.000 0.221 63 D C -0.210 176.122 176.300 0.053 0.000 1.173 63 D CA 0.005 54.022 54.000 0.029 0.000 0.831 63 D CB 0.391 41.192 40.800 0.002 0.000 1.001 63 D HN 0.470 nan 8.370 nan 0.000 0.499 64 K N 0.661 121.137 120.400 0.128 0.000 2.130 64 K HA 0.413 4.733 4.320 0.000 0.000 0.268 64 K C 0.315 177.032 176.600 0.195 0.000 0.983 64 K CA -0.612 55.733 56.287 0.095 0.000 0.893 64 K CB 2.153 34.718 32.500 0.109 0.000 1.066 64 K HN -0.218 nan 8.250 nan 0.000 0.450 65 R N 2.134 122.638 120.500 0.007 0.000 2.308 65 R HA 0.355 4.695 4.340 0.000 0.000 0.305 65 R C -0.803 175.438 176.300 -0.099 0.000 1.053 65 R CA -0.109 56.026 56.100 0.058 0.000 0.957 65 R CB 0.460 30.759 30.300 -0.001 0.000 1.022 65 R HN 0.364 nan 8.270 nan 0.000 0.461 66 F N -0.176 119.688 119.950 -0.143 0.000 2.626 66 F HA 0.408 4.935 4.527 0.000 0.000 0.311 66 F C -0.022 175.360 175.800 -0.697 0.000 1.088 66 F CA -1.131 56.633 58.000 -0.393 0.000 0.949 66 F CB 1.482 40.322 39.000 -0.267 0.000 1.322 66 F HN 0.459 nan 8.300 nan 0.000 0.461 67 A N 1.079 123.355 122.820 -0.907 0.000 2.438 67 A HA 0.292 4.612 4.320 0.000 0.000 0.280 67 A C 0.226 177.276 177.584 -0.892 0.000 1.160 67 A CA -0.294 51.193 52.037 -0.916 0.000 0.821 67 A CB -0.770 17.679 19.000 -0.920 0.000 1.101 67 A HN 0.798 nan 8.150 nan 0.000 0.515 68 Y N 2.182 122.014 120.300 -0.779 0.000 2.352 68 Y HA 0.285 4.835 4.550 0.000 0.000 0.292 68 Y C 1.147 176.670 175.900 -0.630 0.000 1.136 68 Y CA 0.068 57.500 58.100 -1.114 0.000 1.227 68 Y CB -1.300 36.520 38.460 -1.067 0.000 0.991 68 Y HN 1.445 nan 8.280 nan 0.000 0.545 69 A N 0.125 122.823 122.820 -0.202 0.000 5.950 69 A HA -0.301 4.019 4.320 0.000 0.000 0.259 69 A C 1.563 179.195 177.584 0.080 0.000 2.176 69 A CA 1.297 53.292 52.037 -0.070 0.000 0.709 69 A CB -2.049 16.880 19.000 -0.119 0.000 1.054 69 A HN 0.625 nan 8.150 nan 0.000 0.357 70 S N 0.469 116.194 115.700 0.041 0.000 2.571 70 S HA -0.027 4.443 4.470 0.000 0.000 0.245 70 S C 1.761 176.409 174.600 0.079 0.000 0.976 70 S CA 1.920 60.159 58.200 0.065 0.000 0.954 70 S CB -0.912 62.316 63.200 0.046 0.000 0.756 70 S HN 1.672 nan 8.310 nan 0.000 0.535 71 T N 0.210 114.816 114.554 0.085 0.000 3.035 71 T HA -0.074 4.276 4.350 0.000 0.000 0.268 71 T C 1.967 176.790 174.700 0.206 0.000 1.109 71 T CA 1.018 63.198 62.100 0.132 0.000 1.119 71 T CB -0.560 68.400 68.868 0.153 0.000 0.900 71 T HN 0.499 nan 8.240 nan 0.000 0.503 72 S N 2.702 118.497 115.700 0.158 0.000 2.402 72 S HA -0.187 4.283 4.470 0.000 0.000 0.233 72 S C 1.847 176.489 174.600 0.069 0.000 1.030 72 S CA 0.966 59.229 58.200 0.104 0.000 1.003 72 S CB -0.642 62.590 63.200 0.054 0.000 0.813 72 S HN 0.655 nan 8.310 nan 0.000 0.477 73 K N 1.711 122.154 120.400 0.072 0.000 2.442 73 K HA 0.065 4.385 4.320 0.000 0.000 0.199 73 K C 2.232 178.854 176.600 0.036 0.000 1.044 73 K CA 0.914 57.229 56.287 0.047 0.000 0.941 73 K CB -0.469 32.062 32.500 0.052 0.000 0.759 73 K HN 0.554 nan 8.250 nan 0.000 0.472 74 A N 1.597 124.447 122.820 0.050 0.000 1.874 74 A HA -0.045 4.275 4.320 0.000 0.000 0.214 74 A C 2.094 179.670 177.584 -0.012 0.000 1.189 74 A CA 0.738 52.799 52.037 0.039 0.000 0.615 74 A CB -0.318 18.731 19.000 0.080 0.000 0.830 74 A HN 0.119 nan 8.150 nan 0.000 0.443 75 I N 0.501 121.029 120.570 -0.070 0.000 2.127 75 I HA -0.295 3.875 4.170 0.000 0.000 0.241 75 I C 2.128 178.200 176.117 -0.074 0.000 1.075 75 I CA 1.376 62.594 61.300 -0.136 0.000 1.334 75 I CB -0.576 37.267 38.000 -0.262 0.000 1.040 75 I HN 0.361 nan 8.210 nan 0.000 0.405 76 N N 0.943 119.615 118.700 -0.047 0.000 2.069 76 N HA -0.174 4.566 4.740 0.000 0.000 0.191 76 N C 1.964 177.471 175.510 -0.006 0.000 1.031 76 N CA 2.074 55.108 53.050 -0.027 0.000 0.852 76 N CB -0.610 37.868 38.487 -0.014 0.000 1.018 76 N HN 0.408 nan 8.380 nan 0.000 0.423 77 S N 0.091 115.795 115.700 0.005 0.000 2.489 77 S HA 0.227 4.697 4.470 0.000 0.000 0.228 77 S C 2.010 176.624 174.600 0.023 0.000 0.995 77 S CA 0.536 58.749 58.200 0.023 0.000 0.934 77 S CB -0.036 63.181 63.200 0.028 0.000 0.771 77 S HN 0.352 nan 8.310 nan 0.000 0.522 78 A N 2.408 125.229 122.820 0.002 0.000 1.872 78 A HA 0.175 4.495 4.320 0.000 0.000 0.214 78 A C 2.149 179.734 177.584 0.001 0.000 1.187 78 A CA 1.161 53.198 52.037 -0.001 0.000 0.614 78 A CB -0.784 18.204 19.000 -0.021 0.000 0.826 78 A HN 0.535 nan 8.150 nan 0.000 0.442 79 I N -0.638 119.925 120.570 -0.012 0.000 2.163 79 I HA -0.270 3.900 4.170 0.000 0.000 0.243 79 I C 2.474 178.596 176.117 0.009 0.000 1.085 79 I CA 1.626 62.920 61.300 -0.010 0.000 1.347 79 I CB -0.353 37.635 38.000 -0.021 0.000 1.044 79 I HN 0.419 nan 8.210 nan 0.000 0.408 80 L N 0.717 121.952 121.223 0.020 0.000 2.127 80 L HA -0.176 4.164 4.340 0.000 0.000 0.211 80 L C 2.176 179.074 176.870 0.046 0.000 1.089 80 L CA 1.752 56.612 54.840 0.033 0.000 0.757 80 L CB -0.422 41.663 42.059 0.043 0.000 0.899 80 L HN 0.168 nan 8.230 nan 0.000 0.434 81 L N -0.902 120.357 121.223 0.059 0.000 2.376 81 L HA -0.117 4.223 4.340 0.000 0.000 0.219 81 L C 2.336 179.237 176.870 0.051 0.000 1.133 81 L CA 0.794 55.681 54.840 0.080 0.000 0.816 81 L CB -0.549 41.576 42.059 0.109 0.000 0.933 81 L HN 0.431 nan 8.230 nan 0.000 0.449 82 E N 0.124 120.341 120.200 0.029 0.000 2.106 82 E HA -0.225 4.125 4.350 0.000 0.000 0.192 82 E C 2.087 178.697 176.600 0.017 0.000 0.984 82 E CA 1.294 57.703 56.400 0.016 0.000 0.806 82 E CB 0.118 29.820 29.700 0.004 0.000 0.750 82 E HN 0.684 nan 8.360 nan 0.000 0.458 83 Q N 0.209 120.021 119.800 0.019 0.000 2.200 83 Q HA 0.087 4.427 4.340 0.000 0.000 0.197 83 Q C 1.431 177.442 176.000 0.019 0.000 0.953 83 Q CA 0.394 56.206 55.803 0.016 0.000 0.851 83 Q CB -0.006 28.740 28.738 0.014 0.000 0.938 83 Q HN -0.041 nan 8.270 nan 0.000 0.488 88 Y N 1.898 122.168 120.300 -0.051 0.000 2.293 88 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 88 Y C 1.788 177.630 175.900 -0.096 0.000 1.137 88 Y CA 2.160 60.204 58.100 -0.092 0.000 1.202 88 Y CB 0.123 38.530 38.460 -0.088 0.000 0.990 88 Y HN 0.423 nan 8.280 nan 0.000 0.537 89 N N 0.089 118.765 118.700 -0.039 0.000 2.571 89 N HA -0.120 4.620 4.740 0.000 0.000 0.189 89 N C 0.616 176.046 175.510 -0.133 0.000 1.154 89 N CA 0.952 53.946 53.050 -0.094 0.000 0.907 89 N CB -0.264 38.216 38.487 -0.012 0.000 0.977 89 N HN 0.421 nan 8.380 nan 0.000 0.449 90 K N 0.070 120.388 120.400 -0.136 0.000 2.402 90 K HA 0.310 4.630 4.320 0.000 0.000 0.204 90 K C 1.083 177.596 176.600 -0.146 0.000 1.056 90 K CA -0.190 56.030 56.287 -0.112 0.000 1.069 90 K CB 0.624 33.088 32.500 -0.059 0.000 0.888 90 K HN 0.038 nan 8.250 nan 0.000 0.546 91 L N 1.805 122.879 121.223 -0.248 0.000 2.675 91 L HA -0.073 4.267 4.340 0.000 0.000 0.238 91 L C 1.078 177.816 176.870 -0.219 0.000 1.155 91 L CA 0.762 55.451 54.840 -0.252 0.000 0.881 91 L CB -0.767 41.044 42.059 -0.414 0.000 1.008 91 L HN 0.374 nan 8.230 nan 0.000 0.443 92 N N -0.810 117.776 118.700 -0.190 0.000 2.336 92 N HA -0.056 4.684 4.740 0.000 0.000 0.189 92 N C 0.811 176.270 175.510 -0.085 0.000 1.113 92 N CA -0.188 52.779 53.050 -0.138 0.000 0.858 92 N CB 0.204 38.614 38.487 -0.130 0.000 0.970 92 N HN 0.164 nan 8.380 nan 0.000 0.471 93 K N 1.069 121.422 120.400 -0.078 0.000 2.286 93 K HA 0.049 4.369 4.320 0.000 0.000 0.256 93 K C -0.443 176.134 176.600 -0.037 0.000 0.999 93 K CA 0.191 56.449 56.287 -0.047 0.000 0.908 93 K CB 0.486 32.961 32.500 -0.041 0.000 0.981 93 K HN 0.076 nan 8.250 nan 0.000 0.500 94 K N 1.260 121.649 120.400 -0.018 0.000 2.328 94 K HA 0.399 4.719 4.320 0.000 0.000 0.246 94 K C -1.194 175.410 176.600 0.006 0.000 0.955 94 K CA -1.004 55.278 56.287 -0.008 0.000 0.817 94 K CB 2.117 34.623 32.500 0.010 0.000 1.208 94 K HN 0.443 nan 8.250 nan 0.000 0.432 95 V N -1.153 118.763 119.914 0.003 0.000 2.709 95 V HA 0.348 4.468 4.120 0.000 0.000 0.308 95 V C -0.918 175.200 176.094 0.040 0.000 1.062 95 V CA -0.982 61.333 62.300 0.024 0.000 0.901 95 V CB 1.449 33.274 31.823 0.003 0.000 1.003 95 V HN 0.850 nan 8.190 nan 0.000 0.425 96 H N 5.235 124.306 119.070 0.001 0.000 2.782 96 H HA 0.544 5.100 4.556 0.000 0.000 0.285 96 H C -0.170 175.166 175.328 0.014 0.000 1.093 96 H CA -0.609 55.447 56.048 0.012 0.000 1.410 96 H CB 0.708 30.479 29.762 0.016 0.000 1.439 96 H HN 0.672 nan 8.280 nan 0.000 0.469 97 I N 5.141 125.524 120.570 -0.313 0.000 2.496 97 I HA 0.025 4.195 4.170 0.000 0.000 0.285 97 I C 0.428 176.438 176.117 -0.177 0.000 1.080 97 I CA 0.090 61.285 61.300 -0.176 0.000 1.404 97 I CB -0.185 37.739 38.000 -0.127 0.000 1.403 97 I HN 0.818 nan 8.210 nan 0.000 0.539 98 N N 4.910 123.608 118.700 -0.003 0.000 2.701 98 N HA 0.379 5.119 4.740 0.000 0.000 0.290 98 N C 0.324 175.857 175.510 0.039 0.000 1.338 98 N CA -0.843 52.244 53.050 0.062 0.000 0.799 98 N CB 1.071 39.648 38.487 0.150 0.000 1.491 98 N HN 0.243 nan 8.380 nan 0.000 0.540 99 K N -0.586 119.843 120.400 0.048 0.000 2.044 99 K HA -0.128 4.192 4.320 0.000 0.000 0.210 99 K C 0.232 176.844 176.600 0.020 0.000 1.049 99 K CA 1.894 58.200 56.287 0.031 0.000 0.927 99 K CB -0.304 32.215 32.500 0.031 0.000 0.713 99 K HN 0.568 nan 8.250 nan 0.000 0.443 100 D N 0.811 121.222 120.400 0.019 0.000 2.348 100 D HA -0.096 4.544 4.640 0.000 0.000 0.216 100 D C 0.680 176.978 176.300 -0.003 0.000 0.970 100 D CA 0.802 54.804 54.000 0.004 0.000 0.889 100 D CB 0.027 40.827 40.800 -0.000 0.000 0.912 100 D HN 0.202 nan 8.370 nan 0.000 0.524 101 D N 0.313 120.718 120.400 0.008 0.000 2.340 101 D HA 0.034 4.674 4.640 0.000 0.000 0.220 101 D C 0.680 176.988 176.300 0.014 0.000 1.039 101 D CA 0.075 54.079 54.000 0.007 0.000 0.866 101 D CB 0.690 41.498 40.800 0.013 0.000 0.913 101 D HN 0.156 nan 8.370 nan 0.000 0.523 102 I N 2.066 122.645 120.570 0.015 0.000 2.371 102 I HA 0.153 4.323 4.170 0.000 0.000 0.290 102 I C 0.541 176.670 176.117 0.019 0.000 1.028 102 I CA -0.836 60.477 61.300 0.022 0.000 1.345 102 I CB 0.791 38.804 38.000 0.022 0.000 1.407 102 I HN -0.278 nan 8.210 nan 0.000 0.501 103 V N 2.740 122.673 119.914 0.031 0.000 3.001 103 V HA 0.883 5.003 4.120 0.000 0.000 0.314 103 V C 0.320 176.435 176.094 0.035 0.000 1.099 103 V CA -1.308 61.011 62.300 0.031 0.000 0.989 103 V CB 1.291 33.141 31.823 0.046 0.000 1.040 103 V HN 0.821 nan 8.190 nan 0.000 0.434 104 A N 1.606 124.427 122.820 0.001 0.000 2.555 104 A HA 0.452 4.773 4.320 0.000 0.000 0.233 104 A C -0.073 177.552 177.584 0.068 0.000 1.060 104 A CA 0.310 52.309 52.037 -0.064 0.000 0.759 104 A CB -0.897 17.984 19.000 -0.198 0.000 0.995 104 A HN 1.724 nan 8.150 nan 0.000 0.506 105 Y N -0.066 120.264 120.300 0.049 0.000 3.004 105 Y HA -0.140 4.410 4.550 0.000 0.000 0.160 105 Y C 0.719 176.652 175.900 0.055 0.000 1.739 105 Y CA 0.665 58.798 58.100 0.055 0.000 0.959 105 Y CB -2.103 36.395 38.460 0.063 0.000 1.460 105 Y HN 0.586 nan 8.280 nan 0.000 0.385 106 S N 1.257 117.073 115.700 0.194 0.000 2.300 106 S HA 0.229 4.699 4.470 0.000 0.000 0.172 106 S C -0.995 173.644 174.600 0.064 0.000 1.484 106 S CA -0.573 57.696 58.200 0.115 0.000 1.265 106 S CB 1.049 64.305 63.200 0.092 0.000 1.313 106 S HN 0.216 nan 8.310 nan 0.000 0.387 107 P HA -0.201 nan 4.420 nan 0.000 0.222 107 P C 0.910 178.135 177.300 -0.126 0.000 1.154 107 P CA 1.657 64.710 63.100 -0.078 0.000 0.874 107 P CB 0.164 31.741 31.700 -0.205 0.000 0.787 108 I N -2.065 118.447 120.570 -0.096 0.000 3.132 108 I HA -0.027 4.143 4.170 0.000 0.000 0.255 108 I C 2.436 178.662 176.117 0.181 0.000 1.118 108 I CA 0.100 61.401 61.300 0.000 0.000 1.463 108 I CB -0.580 37.422 38.000 0.002 0.000 1.356 108 I HN -0.247 nan 8.210 nan 0.000 0.463 109 L N 1.908 123.216 121.223 0.142 0.000 2.263 109 L HA -0.207 4.134 4.340 0.000 0.000 0.216 109 L C 2.544 179.522 176.870 0.180 0.000 1.111 109 L CA 1.938 56.883 54.840 0.174 0.000 0.773 109 L CB -1.215 40.870 42.059 0.044 0.000 0.906 109 L HN 0.539 nan 8.230 nan 0.000 0.439 110 E N 0.369 120.633 120.200 0.107 0.000 2.160 110 E HA -0.224 4.127 4.350 0.000 0.000 0.195 110 E C 1.435 178.060 176.600 0.042 0.000 0.991 110 E CA 0.953 57.391 56.400 0.063 0.000 0.810 110 E CB -0.176 29.547 29.700 0.039 0.000 0.742 110 E HN 0.405 nan 8.360 nan 0.000 0.466 111 K N 0.068 120.481 120.400 0.022 0.000 2.486 111 K HA -0.049 4.271 4.320 0.000 0.000 0.194 111 K C 0.402 176.881 176.600 -0.201 0.000 1.033 111 K CA 0.579 56.795 56.287 -0.118 0.000 1.004 111 K CB -0.014 32.343 32.500 -0.238 0.000 0.798 111 K HN 0.361 nan 8.250 nan 0.000 0.495 112 Y N 0.888 121.162 120.300 -0.044 0.000 2.607 112 Y HA 0.124 4.674 4.550 0.000 0.000 0.266 112 Y C 0.361 176.209 175.900 -0.087 0.000 1.178 112 Y CA -0.692 57.370 58.100 -0.064 0.000 1.226 112 Y CB 0.470 38.889 38.460 -0.069 0.000 1.144 112 Y HN -0.319 nan 8.280 nan 0.000 0.528 113 V N 1.313 121.263 119.914 0.059 0.000 2.434 113 V HA 0.212 4.332 4.120 0.000 0.000 0.281 113 V C 1.180 177.276 176.094 0.004 0.000 1.005 113 V CA 1.051 63.364 62.300 0.021 0.000 1.089 113 V CB -0.095 31.742 31.823 0.023 0.000 0.978 113 V HN 0.736 nan 8.190 nan 0.000 0.474 114 G N 3.753 112.531 108.800 -0.036 0.000 2.132 114 G HA2 -0.218 3.742 3.960 0.000 0.000 0.228 114 G HA3 -0.218 3.742 3.960 0.000 0.000 0.228 114 G C -0.058 174.811 174.900 -0.053 0.000 1.000 114 G CA 0.445 45.574 45.100 0.048 0.000 0.693 114 G HN 0.679 nan 8.290 nan 0.000 0.515 115 K N -0.775 119.438 120.400 -0.312 0.000 2.263 115 K HA 0.602 4.922 4.320 0.000 0.000 0.249 115 K C -1.019 175.394 176.600 -0.312 0.000 1.076 115 K CA -0.844 55.345 56.287 -0.163 0.000 0.884 115 K CB 1.170 33.702 32.500 0.053 0.000 1.394 115 K HN 0.045 nan 8.250 nan 0.000 0.476 116 D N 0.358 120.750 120.400 -0.014 0.000 2.384 116 D HA 0.588 5.228 4.640 0.000 0.000 0.250 116 D C -0.956 175.344 176.300 -0.002 0.000 1.029 116 D CA -0.335 53.666 54.000 0.002 0.000 0.990 116 D CB 1.430 42.278 40.800 0.080 0.000 1.175 116 D HN 0.379 nan 8.370 nan 0.000 0.532 117 I N -0.235 120.286 120.570 -0.082 0.000 2.800 117 I HA 0.200 4.370 4.170 0.000 0.000 0.294 117 I C -0.935 175.113 176.117 -0.114 0.000 1.538 117 I CA -0.488 60.703 61.300 -0.182 0.000 1.010 117 I CB 1.696 39.383 38.000 -0.522 0.000 1.381 117 I HN 0.526 nan 8.210 nan 0.000 0.462 118 T N 3.385 117.884 114.554 -0.091 0.000 2.816 118 T HA 0.314 4.664 4.350 0.000 0.000 0.282 118 T C 1.003 175.663 174.700 -0.066 0.000 0.993 118 T CA -0.698 61.362 62.100 -0.068 0.000 0.994 118 T CB 1.164 69.994 68.868 -0.065 0.000 1.025 118 T HN 0.427 nan 8.240 nan 0.000 0.529 119 L N 0.583 121.775 121.223 -0.051 0.000 2.056 119 L HA 0.100 4.440 4.340 0.000 0.000 0.207 119 L C 2.700 179.585 176.870 0.024 0.000 1.078 119 L CA 1.618 56.448 54.840 -0.017 0.000 0.749 119 L CB -1.334 40.717 42.059 -0.013 0.000 0.901 119 L HN 0.851 nan 8.230 nan 0.000 0.433 120 K N -0.025 120.359 120.400 -0.026 0.000 2.020 120 K HA -0.242 4.078 4.320 0.000 0.000 0.212 120 K C 2.069 178.783 176.600 0.190 0.000 1.050 120 K CA 1.839 58.141 56.287 0.026 0.000 0.929 120 K CB -0.168 32.214 32.500 -0.197 0.000 0.714 120 K HN 0.269 nan 8.250 nan 0.000 0.443 121 A N 1.409 124.270 122.820 0.068 0.000 1.972 121 A HA -0.130 4.190 4.320 0.000 0.000 0.219 121 A C 2.135 179.732 177.584 0.022 0.000 1.169 121 A CA 1.100 53.170 52.037 0.055 0.000 0.635 121 A CB -0.523 18.470 19.000 -0.012 0.000 0.810 121 A HN 0.429 nan 8.150 nan 0.000 0.446 122 L N -0.401 120.815 121.223 -0.011 0.000 2.056 122 L HA -0.113 4.227 4.340 0.000 0.000 0.207 122 L C 2.300 179.197 176.870 0.045 0.000 1.078 122 L CA 1.628 56.453 54.840 -0.025 0.000 0.749 122 L CB -0.335 41.706 42.059 -0.030 0.000 0.901 122 L HN 0.421 nan 8.230 nan 0.000 0.433 123 I N -0.705 119.930 120.570 0.108 0.000 2.676 123 I HA -0.231 3.939 4.170 0.000 0.000 0.259 123 I C 2.198 178.355 176.117 0.067 0.000 1.194 123 I CA 0.768 62.139 61.300 0.118 0.000 1.473 123 I CB -0.135 38.004 38.000 0.232 0.000 1.096 123 I HN 0.322 nan 8.210 nan 0.000 0.443 124 E N 1.072 121.346 120.200 0.122 0.000 2.158 124 E HA -0.110 4.240 4.350 0.000 0.000 0.191 124 E C 2.352 179.013 176.600 0.101 0.000 0.982 124 E CA 1.017 57.466 56.400 0.082 0.000 0.823 124 E CB 0.026 29.821 29.700 0.158 0.000 0.766 124 E HN 0.467 nan 8.360 nan 0.000 0.468 125 A N 0.869 123.752 122.820 0.105 0.000 1.930 125 A HA -0.146 4.174 4.320 0.000 0.000 0.217 125 A C 2.272 179.935 177.584 0.131 0.000 1.175 125 A CA 1.481 53.598 52.037 0.133 0.000 0.627 125 A CB -0.449 18.590 19.000 0.066 0.000 0.815 125 A HN 0.167 nan 8.150 nan 0.000 0.443 126 S N -0.888 114.861 115.700 0.082 0.000 2.348 126 S HA -0.163 4.307 4.470 0.000 0.000 0.221 126 S C 2.129 176.764 174.600 0.058 0.000 1.033 126 S CA 1.940 60.181 58.200 0.069 0.000 1.010 126 S CB -0.333 62.897 63.200 0.049 0.000 0.891 126 S HN 0.437 nan 8.310 nan 0.000 0.442 127 M N 0.449 120.065 119.600 0.027 0.000 2.160 127 M HA 0.038 4.518 4.480 0.000 0.000 0.264 127 M C 2.337 178.634 176.300 -0.005 0.000 1.073 127 M CA 1.382 56.681 55.300 -0.003 0.000 1.142 127 M CB -2.191 30.373 32.600 -0.060 0.000 1.358 127 M HN 0.245 nan 8.290 nan 0.000 0.422 128 T N -0.677 113.887 114.554 0.017 0.000 2.904 128 T HA -0.096 4.254 4.350 0.000 0.000 0.267 128 T C 1.172 175.783 174.700 -0.147 0.000 1.059 128 T CA 1.265 63.341 62.100 -0.039 0.000 1.137 128 T CB -0.102 68.803 68.868 0.061 0.000 0.879 128 T HN 0.310 nan 8.240 nan 0.000 0.467 129 Y N -0.356 119.949 120.300 0.009 0.000 2.471 129 Y HA 0.401 4.951 4.550 0.000 0.000 0.249 129 Y C 1.340 177.243 175.900 0.006 0.000 1.116 129 Y CA -0.352 57.753 58.100 0.009 0.000 1.240 129 Y CB 0.735 39.208 38.460 0.022 0.000 1.251 129 Y HN 0.028 nan 8.280 nan 0.000 0.527 130 S N 1.443 117.222 115.700 0.132 0.000 3.635 130 S HA -0.214 4.256 4.470 0.000 0.000 0.328 130 S C -0.173 174.496 174.600 0.114 0.000 1.135 130 S CA 0.562 58.816 58.200 0.092 0.000 0.942 130 S CB -1.389 61.843 63.200 0.054 0.000 0.930 130 S HN 0.573 nan 8.310 nan 0.000 0.512 131 D N 0.896 121.377 120.400 0.136 0.000 2.493 131 D HA 0.063 4.703 4.640 0.000 0.000 0.240 131 D C 1.268 177.630 176.300 0.104 0.000 1.142 131 D CA 0.133 54.204 54.000 0.119 0.000 0.872 131 D CB 0.342 41.199 40.800 0.096 0.000 1.173 131 D HN 0.474 nan 8.370 nan 0.000 0.467 132 N N 2.170 120.938 118.700 0.114 0.000 2.368 132 N HA -0.079 4.662 4.740 0.000 0.000 0.176 132 N C 1.460 177.028 175.510 0.096 0.000 1.021 132 N CA 0.590 53.706 53.050 0.110 0.000 0.888 132 N CB 0.094 38.657 38.487 0.126 0.000 0.995 132 N HN 0.424 nan 8.380 nan 0.000 0.437 133 T N 1.240 115.842 114.554 0.080 0.000 2.821 133 T HA -0.025 4.326 4.350 0.000 0.000 0.267 133 T C 2.019 176.749 174.700 0.050 0.000 1.046 133 T CA 1.209 63.346 62.100 0.060 0.000 1.139 133 T CB -0.125 68.771 68.868 0.047 0.000 0.871 133 T HN 0.289 nan 8.240 nan 0.000 0.454 134 A N 1.607 124.454 122.820 0.044 0.000 1.930 134 A HA -0.093 4.227 4.320 0.000 0.000 0.217 134 A C 2.121 179.737 177.584 0.053 0.000 1.175 134 A CA 1.891 53.947 52.037 0.031 0.000 0.627 134 A CB -0.762 18.255 19.000 0.028 0.000 0.815 134 A HN 0.549 nan 8.150 nan 0.000 0.443 135 N N 0.094 118.836 118.700 0.071 0.000 2.135 135 N HA -0.140 4.600 4.740 0.000 0.000 0.186 135 N C 1.503 177.075 175.510 0.103 0.000 1.027 135 N CA 1.611 54.706 53.050 0.075 0.000 0.849 135 N CB -0.207 38.326 38.487 0.076 0.000 1.002 135 N HN 0.399 nan 8.380 nan 0.000 0.425 136 N N 0.319 119.108 118.700 0.148 0.000 2.166 136 N HA -0.144 4.596 4.740 0.000 0.000 0.186 136 N C 1.422 177.049 175.510 0.195 0.000 1.019 136 N CA 0.846 54.048 53.050 0.253 0.000 0.856 136 N CB -0.255 38.380 38.487 0.247 0.000 0.993 136 N HN 0.257 nan 8.380 nan 0.000 0.426 137 K N 1.177 121.643 120.400 0.109 0.000 2.103 137 K HA 0.151 4.471 4.320 0.000 0.000 0.204 137 K C 1.894 178.537 176.600 0.072 0.000 1.052 137 K CA 0.521 56.852 56.287 0.074 0.000 0.945 137 K CB -0.288 32.233 32.500 0.034 0.000 0.722 137 K HN 0.102 nan 8.250 nan 0.000 0.443 138 I N 0.176 120.786 120.570 0.067 0.000 2.315 138 I HA -0.227 3.943 4.170 0.000 0.000 0.248 138 I C 1.948 178.100 176.117 0.058 0.000 1.117 138 I CA 0.965 62.298 61.300 0.054 0.000 1.404 138 I CB -0.091 37.937 38.000 0.048 0.000 1.071 138 I HN 0.128 nan 8.210 nan 0.000 0.419 139 I N 0.246 120.862 120.570 0.076 0.000 2.252 139 I HA -0.243 3.927 4.170 0.000 0.000 0.245 139 I C 2.397 178.579 176.117 0.109 0.000 1.102 139 I CA 1.021 62.358 61.300 0.060 0.000 1.385 139 I CB -0.345 37.653 38.000 -0.003 0.000 1.064 139 I HN 0.145 nan 8.210 nan 0.000 0.414 140 K N 0.670 121.168 120.400 0.163 0.000 2.097 140 K HA -0.144 4.176 4.320 0.000 0.000 0.206 140 K C 1.876 178.525 176.600 0.082 0.000 1.049 140 K CA 1.159 57.529 56.287 0.138 0.000 0.933 140 K CB -0.414 32.157 32.500 0.117 0.000 0.717 140 K HN 0.257 nan 8.250 nan 0.000 0.442 141 E N 0.672 120.911 120.200 0.065 0.000 2.204 141 E HA -0.065 4.286 4.350 0.000 0.000 0.194 141 E C 2.041 178.664 176.600 0.038 0.000 0.989 141 E CA 0.564 56.991 56.400 0.045 0.000 0.824 141 E CB -0.149 29.573 29.700 0.037 0.000 0.756 141 E HN 0.364 nan 8.360 nan 0.000 0.477 142 I N -0.711 119.883 120.570 0.040 0.000 2.617 142 I HA -0.054 4.116 4.170 0.000 0.000 0.256 142 I C 1.495 177.631 176.117 0.031 0.000 1.167 142 I CA 0.950 62.267 61.300 0.028 0.000 1.469 142 I CB 0.140 38.150 38.000 0.018 0.000 1.098 142 I HN 0.224 nan 8.210 nan 0.000 0.436 143 G N 0.384 109.211 108.800 0.045 0.000 2.227 143 G HA2 0.064 4.024 3.960 0.000 0.000 0.168 143 G HA3 0.064 4.024 3.960 0.000 0.000 0.168 143 G C 0.507 175.447 174.900 0.066 0.000 1.006 143 G CA -0.403 44.726 45.100 0.047 0.000 0.684 143 G HN 0.859 nan 8.290 nan 0.000 0.489 144 G N -1.147 107.703 108.800 0.082 0.000 2.555 144 G HA2 0.202 4.163 3.960 0.000 0.000 0.686 144 G HA3 0.202 4.163 3.960 0.000 0.000 0.686 144 G C 0.552 175.471 174.900 0.031 0.000 1.275 144 G CA -0.048 45.126 45.100 0.122 0.000 0.871 144 G HN 1.069 nan 8.290 nan 0.000 0.603 145 I N 0.455 121.014 120.570 -0.018 0.000 2.315 145 I HA -0.146 4.025 4.170 0.000 0.000 0.251 145 I C 2.614 178.718 176.117 -0.022 0.000 1.125 145 I CA 2.379 63.610 61.300 -0.115 0.000 1.392 145 I CB -0.163 37.745 38.000 -0.155 0.000 1.065 145 I HN 0.612 nan 8.210 nan 0.000 0.424 146 K N 0.402 120.816 120.400 0.024 0.000 2.032 146 K HA -0.171 4.149 4.320 0.000 0.000 0.209 146 K C 2.004 178.613 176.600 0.016 0.000 1.048 146 K CA 1.315 57.619 56.287 0.029 0.000 0.927 146 K CB -0.396 32.130 32.500 0.043 0.000 0.712 146 K HN 0.139 nan 8.250 nan 0.000 0.441 147 K N 0.522 120.930 120.400 0.015 0.000 2.001 147 K HA -0.011 4.309 4.320 0.000 0.000 0.208 147 K C 2.242 178.840 176.600 -0.004 0.000 1.048 147 K CA 1.053 57.345 56.287 0.008 0.000 0.932 147 K CB -0.817 31.691 32.500 0.012 0.000 0.715 147 K HN -0.016 nan 8.250 nan 0.000 0.437 148 V N 2.241 122.146 119.914 -0.015 0.000 2.317 148 V HA -0.301 3.819 4.120 0.000 0.000 0.251 148 V C 2.612 178.695 176.094 -0.019 0.000 1.065 148 V CA 2.024 64.308 62.300 -0.028 0.000 1.049 148 V CB -0.485 31.308 31.823 -0.050 0.000 0.651 148 V HN 0.392 nan 8.190 nan 0.000 0.450 149 K N 0.022 120.417 120.400 -0.008 0.000 2.032 149 K HA -0.277 4.043 4.320 0.000 0.000 0.209 149 K C 2.401 179.005 176.600 0.006 0.000 1.048 149 K CA 2.097 58.388 56.287 0.007 0.000 0.927 149 K CB -0.202 32.307 32.500 0.016 0.000 0.712 149 K HN 0.771 nan 8.250 nan 0.000 0.441 150 Q N -0.051 119.752 119.800 0.005 0.000 2.167 150 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 150 Q C 2.001 177.999 176.000 -0.003 0.000 0.970 150 Q CA 1.231 57.036 55.803 0.004 0.000 0.855 150 Q CB -0.257 28.485 28.738 0.006 0.000 0.911 150 Q HN 0.059 nan 8.270 nan 0.000 0.438 151 R N 1.206 121.701 120.500 -0.008 0.000 2.105 151 R HA -0.069 4.271 4.340 0.000 0.000 0.239 151 R C 2.032 178.318 176.300 -0.022 0.000 1.135 151 R CA 1.535 57.626 56.100 -0.015 0.000 0.967 151 R CB -0.626 29.662 30.300 -0.020 0.000 0.861 151 R HN 0.448 nan 8.270 nan 0.000 0.442 152 L N 0.325 121.534 121.223 -0.023 0.000 1.994 152 L HA -0.204 4.137 4.340 0.000 0.000 0.208 152 L C 2.359 179.219 176.870 -0.017 0.000 1.071 152 L CA 1.518 56.340 54.840 -0.029 0.000 0.745 152 L CB -0.523 41.524 42.059 -0.020 0.000 0.892 152 L HN 0.122 nan 8.230 nan 0.000 0.431 153 K N 0.501 120.898 120.400 -0.006 0.000 2.020 153 K HA -0.234 4.086 4.320 0.000 0.000 0.212 153 K C 1.911 178.508 176.600 -0.006 0.000 1.050 153 K CA 1.771 58.057 56.287 -0.002 0.000 0.929 153 K CB -0.569 31.933 32.500 0.003 0.000 0.714 153 K HN 0.454 nan 8.250 nan 0.000 0.443 154 E N 0.774 120.969 120.200 -0.008 0.000 2.110 154 E HA -0.120 4.230 4.350 0.000 0.000 0.193 154 E C 2.129 178.722 176.600 -0.013 0.000 0.988 154 E CA 0.587 56.983 56.400 -0.008 0.000 0.804 154 E CB -0.177 29.518 29.700 -0.008 0.000 0.745 154 E HN 0.141 nan 8.360 nan 0.000 0.458 155 L N -0.308 120.903 121.223 -0.019 0.000 2.353 155 L HA -0.057 4.283 4.340 0.000 0.000 0.220 155 L C 1.046 177.903 176.870 -0.022 0.000 1.133 155 L CA 0.781 55.606 54.840 -0.025 0.000 0.798 155 L CB -0.054 41.983 42.059 -0.038 0.000 0.922 155 L HN 0.368 nan 8.230 nan 0.000 0.445 156 G N 0.031 108.821 108.800 -0.017 0.000 2.255 156 G HA2 -0.232 3.729 3.960 0.000 0.000 0.239 156 G HA3 -0.232 3.729 3.960 0.000 0.000 0.239 156 G C -0.314 174.576 174.900 -0.016 0.000 1.083 156 G CA 0.109 45.201 45.100 -0.013 0.000 0.826 156 G HN 0.309 nan 8.290 nan 0.000 0.493 157 D N -0.206 120.185 120.400 -0.015 0.000 2.446 157 D HA 0.512 5.152 4.640 0.000 0.000 0.251 157 D C 0.754 177.058 176.300 0.007 0.000 1.137 157 D CA -0.720 53.274 54.000 -0.011 0.000 0.890 157 D CB 0.743 41.527 40.800 -0.026 0.000 1.071 157 D HN 0.052 nan 8.370 nan 0.000 0.528 158 K N 2.164 122.571 120.400 0.011 0.000 2.570 158 K HA 0.228 4.548 4.320 0.000 0.000 0.210 158 K C 0.913 177.533 176.600 0.034 0.000 1.048 158 K CA -0.056 56.243 56.287 0.020 0.000 1.167 158 K CB 1.049 33.556 32.500 0.013 0.000 0.892 158 K HN 0.190 nan 8.250 nan 0.000 0.480 159 V N -1.104 118.839 119.914 0.049 0.000 2.948 159 V HA 0.030 4.150 4.120 0.000 0.000 0.234 159 V C 0.534 176.705 176.094 0.128 0.000 1.205 159 V CA 0.238 62.584 62.300 0.075 0.000 1.234 159 V CB 0.316 32.182 31.823 0.072 0.000 1.020 159 V HN 0.116 nan 8.190 nan 0.000 0.491 160 T N 2.888 117.543 114.554 0.167 0.000 2.933 160 T HA 0.015 4.365 4.350 0.000 0.000 0.306 160 T C 0.209 175.040 174.700 0.217 0.000 1.045 160 T CA 0.851 63.118 62.100 0.279 0.000 1.143 160 T CB -0.073 68.941 68.868 0.245 0.000 1.003 160 T HN 0.408 nan 8.240 nan 0.000 0.540 161 N N 3.334 122.196 118.700 0.269 0.000 2.844 161 N HA 0.255 4.995 4.740 0.000 0.000 0.268 161 N C -2.762 172.853 175.510 0.175 0.000 1.574 161 N CA -1.938 51.210 53.050 0.164 0.000 0.838 161 N CB 0.856 39.401 38.487 0.096 0.000 1.177 161 N HN 0.268 nan 8.380 nan 0.000 0.495 162 P HA 0.042 nan 4.420 nan 0.000 0.270 162 P C 0.044 177.386 177.300 0.069 0.000 1.242 162 P CA -0.011 63.184 63.100 0.158 0.000 0.768 162 P CB 1.823 33.581 31.700 0.097 0.000 0.820 163 V N 3.927 123.873 119.914 0.053 0.000 3.250 163 V HA 0.213 4.333 4.120 0.000 0.000 0.240 163 V C 1.201 177.326 176.094 0.053 0.000 1.275 163 V CA 0.842 63.168 62.300 0.044 0.000 1.206 163 V CB -0.034 31.814 31.823 0.042 0.000 0.976 163 V HN 0.438 nan 8.190 nan 0.000 0.467 164 R N -1.609 118.916 120.500 0.042 0.000 2.919 164 R HA 0.600 4.941 4.340 0.000 0.000 0.260 164 R C -1.372 174.955 176.300 0.045 0.000 1.067 164 R CA -0.590 55.564 56.100 0.090 0.000 1.003 164 R CB 1.672 32.013 30.300 0.069 0.000 1.192 164 R HN 0.111 nan 8.270 nan 0.000 0.488 165 Y N 0.355 120.664 120.300 0.015 0.000 2.418 165 Y HA 0.182 4.732 4.550 0.000 0.000 0.327 165 Y C 0.803 176.699 175.900 -0.006 0.000 1.309 165 Y CA -0.318 57.793 58.100 0.019 0.000 1.423 165 Y CB 0.726 39.197 38.460 0.020 0.000 1.423 165 Y HN 0.231 nan 8.280 nan 0.000 0.532 166 E N 1.153 121.459 120.200 0.177 0.000 2.343 166 E HA 0.073 4.424 4.350 0.000 0.000 0.269 166 E C 0.621 177.277 176.600 0.093 0.000 1.047 166 E CA -0.029 56.423 56.400 0.087 0.000 0.874 166 E CB 1.490 31.248 29.700 0.096 0.000 1.033 166 E HN 0.667 nan 8.360 nan 0.000 0.409 167 I N 1.471 122.060 120.570 0.031 0.000 3.578 167 I HA -0.112 4.059 4.170 0.000 0.000 0.295 167 I C 0.848 176.799 176.117 -0.276 0.000 1.280 167 I CA 0.453 61.727 61.300 -0.043 0.000 1.347 167 I CB 0.313 38.327 38.000 0.023 0.000 1.051 167 I HN 0.355 nan 8.210 nan 0.000 0.460 168 E N 1.144 121.196 120.200 -0.247 0.000 2.267 168 E HA -0.233 4.118 4.350 0.000 0.000 0.197 168 E C 1.954 178.297 176.600 -0.429 0.000 0.998 168 E CA 1.415 57.546 56.400 -0.449 0.000 0.830 168 E CB -0.468 29.179 29.700 -0.088 0.000 0.751 168 E HN 0.662 nan 8.360 nan 0.000 0.491 169 L N -0.964 120.129 121.223 -0.216 0.000 2.549 169 L HA 0.014 4.354 4.340 0.000 0.000 0.229 169 L C 1.165 177.931 176.870 -0.174 0.000 1.158 169 L CA 1.361 56.119 54.840 -0.137 0.000 0.842 169 L CB -0.332 41.704 42.059 -0.038 0.000 0.952 169 L HN -0.029 nan 8.230 nan 0.000 0.452 170 N N -0.872 117.658 118.700 -0.284 0.000 2.422 170 N HA -0.030 4.710 4.740 0.000 0.000 0.181 170 N C -0.261 175.288 175.510 0.065 0.000 1.080 170 N CA 0.317 53.283 53.050 -0.141 0.000 0.893 170 N CB 0.015 38.444 38.487 -0.098 0.000 0.973 170 N HN 0.388 nan 8.380 nan 0.000 0.456 171 Y N 1.306 121.659 120.300 0.089 0.000 2.594 171 Y HA 0.106 4.656 4.550 0.000 0.000 0.344 171 Y C 0.131 176.109 175.900 0.129 0.000 1.185 171 Y CA -1.466 56.696 58.100 0.103 0.000 1.565 171 Y CB -1.448 37.054 38.460 0.070 0.000 1.415 171 Y HN 0.012 nan 8.280 nan 0.000 0.488 172 Y N 1.713 122.110 120.300 0.163 0.000 2.299 172 Y HA 0.486 5.036 4.550 0.000 0.000 0.326 172 Y C -0.039 175.877 175.900 0.026 0.000 1.164 172 Y CA -1.145 56.977 58.100 0.037 0.000 1.234 172 Y CB 1.351 39.807 38.460 -0.007 0.000 1.219 172 Y HN 0.349 nan 8.280 nan 0.000 0.497 173 S N 7.363 122.581 115.700 -0.802 0.000 2.672 173 S HA 0.412 4.882 4.470 0.000 0.000 0.291 173 S C -2.272 171.562 174.600 -1.277 0.000 1.145 173 S CA -1.598 56.071 58.200 -0.884 0.000 1.013 173 S CB 1.525 64.528 63.200 -0.329 0.000 1.017 173 S HN 0.592 nan 8.310 nan 0.000 0.487 174 P HA -0.003 nan 4.420 nan 0.000 0.236 174 P C 0.582 177.623 177.300 -0.431 0.000 1.172 174 P CA 0.595 63.182 63.100 -0.855 0.000 0.759 174 P CB 0.160 31.426 31.700 -0.724 0.000 0.843 175 K N -0.690 119.482 120.400 -0.380 0.000 2.202 175 K HA 0.085 4.405 4.320 0.000 0.000 0.201 175 K C 1.398 177.907 176.600 -0.151 0.000 1.051 175 K CA 0.271 56.432 56.287 -0.209 0.000 0.977 175 K CB 0.123 32.526 32.500 -0.161 0.000 0.792 175 K HN 0.048 nan 8.250 nan 0.000 0.469 176 S N 0.178 115.781 115.700 -0.162 0.000 2.681 176 S HA 0.190 4.660 4.470 0.000 0.000 0.270 176 S C 0.506 175.086 174.600 -0.034 0.000 1.209 176 S CA -0.337 57.815 58.200 -0.080 0.000 0.988 176 S CB 1.027 64.191 63.200 -0.060 0.000 1.006 176 S HN 0.061 nan 8.310 nan 0.000 0.558 177 K N 0.150 120.543 120.400 -0.011 0.000 2.402 177 K HA 0.217 4.537 4.320 0.000 0.000 0.203 177 K C -0.262 176.339 176.600 0.002 0.000 1.077 177 K CA -0.073 56.216 56.287 0.004 0.000 1.051 177 K CB 0.279 32.780 32.500 0.002 0.000 0.907 177 K HN 0.410 nan 8.250 nan 0.000 0.554 178 K N 2.728 123.130 120.400 0.004 0.000 2.437 178 K HA -0.092 4.229 4.320 0.000 0.000 0.277 178 K C -0.678 175.891 176.600 -0.053 0.000 1.073 178 K CA 0.825 57.110 56.287 -0.002 0.000 1.105 178 K CB 0.070 32.578 32.500 0.014 0.000 0.881 178 K HN 0.221 nan 8.250 nan 0.000 0.475 179 D N 1.317 121.664 120.400 -0.089 0.000 2.775 179 D HA -0.138 4.502 4.640 0.000 0.000 0.235 179 D C -0.137 175.775 176.300 -0.648 0.000 1.120 179 D CA 1.275 55.108 54.000 -0.279 0.000 0.708 179 D CB -1.123 39.536 40.800 -0.236 0.000 1.084 179 D HN 0.721 nan 8.370 nan 0.000 0.434 180 T N -3.157 111.190 114.554 -0.345 0.000 2.927 180 T HA 0.751 5.101 4.350 0.000 0.000 0.286 180 T C -0.081 174.624 174.700 0.010 0.000 1.040 180 T CA -0.629 61.283 62.100 -0.314 0.000 1.010 180 T CB 3.067 71.866 68.868 -0.114 0.000 1.177 180 T HN 0.114 nan 8.240 nan 0.000 0.546 181 S N -0.218 115.563 115.700 0.134 0.000 2.614 181 S HA 0.541 5.011 4.470 0.000 0.000 0.280 181 S C -0.645 174.158 174.600 0.338 0.000 1.111 181 S CA -0.369 58.027 58.200 0.326 0.000 0.847 181 S CB 1.061 64.628 63.200 0.612 0.000 1.079 181 S HN 1.386 nan 8.310 nan 0.000 0.452 182 T N 1.548 116.261 114.554 0.264 0.000 2.899 182 T HA 0.567 4.917 4.350 0.000 0.000 0.284 182 T C -2.120 172.667 174.700 0.145 0.000 1.004 182 T CA -1.377 60.862 62.100 0.233 0.000 1.043 182 T CB 0.950 69.887 68.868 0.115 0.000 1.013 182 T HN 0.314 nan 8.240 nan 0.000 0.518 183 P HA 0.062 nan 4.420 nan 0.000 0.218 183 P C 1.464 178.635 177.300 -0.216 0.000 1.149 183 P CA 1.167 64.145 63.100 -0.202 0.000 0.817 183 P CB -0.182 31.402 31.700 -0.194 0.000 0.785 184 A N -0.429 122.211 122.820 -0.300 0.000 2.014 184 A HA 0.063 4.384 4.320 0.000 0.000 0.218 184 A C 2.192 179.466 177.584 -0.516 0.000 1.163 184 A CA 1.609 53.179 52.037 -0.778 0.000 0.652 184 A CB -1.327 17.353 19.000 -0.534 0.000 0.808 184 A HN 0.178 nan 8.150 nan 0.000 0.449 185 A N -1.188 121.519 122.820 -0.188 0.000 1.855 185 A HA 0.079 4.400 4.320 0.000 0.000 0.213 185 A C 1.989 179.568 177.584 -0.009 0.000 1.195 185 A CA 1.331 53.325 52.037 -0.072 0.000 0.610 185 A CB -0.718 18.302 19.000 0.033 0.000 0.837 185 A HN 0.519 nan 8.150 nan 0.000 0.444 186 F N 1.176 121.075 119.950 -0.084 0.000 2.234 186 F HA 0.016 4.543 4.527 0.000 0.000 0.299 186 F C 2.320 178.052 175.800 -0.114 0.000 1.087 186 F CA 1.187 59.151 58.000 -0.060 0.000 1.340 186 F CB -0.346 38.675 39.000 0.035 0.000 1.031 186 F HN 0.236 nan 8.300 nan 0.000 0.500 187 G N -0.149 108.666 108.800 0.025 0.000 2.418 187 G HA2 -0.258 3.703 3.960 0.000 0.000 0.217 187 G HA3 -0.258 3.703 3.960 0.000 0.000 0.217 187 G C 1.715 176.666 174.900 0.085 0.000 1.158 187 G CA 0.792 45.949 45.100 0.094 0.000 0.771 187 G HN 0.298 nan 8.290 nan 0.000 0.545 188 K N -0.186 120.178 120.400 -0.060 0.000 2.103 188 K HA 0.007 4.327 4.320 0.000 0.000 0.204 188 K C 2.754 179.330 176.600 -0.041 0.000 1.052 188 K CA 1.357 57.637 56.287 -0.011 0.000 0.945 188 K CB -0.253 32.198 32.500 -0.081 0.000 0.722 188 K HN 0.157 nan 8.250 nan 0.000 0.443 189 T N 1.851 116.335 114.554 -0.118 0.000 2.720 189 T HA -0.107 4.243 4.350 0.000 0.000 0.268 189 T C 1.708 176.315 174.700 -0.155 0.000 1.037 189 T CA 1.063 63.062 62.100 -0.168 0.000 1.144 189 T CB -0.182 68.517 68.868 -0.282 0.000 0.864 189 T HN 0.112 nan 8.240 nan 0.000 0.444 190 L N 1.110 122.232 121.223 -0.168 0.000 2.131 190 L HA -0.135 4.205 4.340 0.000 0.000 0.210 190 L C 2.511 179.473 176.870 0.153 0.000 1.092 190 L CA 1.428 56.254 54.840 -0.022 0.000 0.759 190 L CB -0.636 41.388 42.059 -0.059 0.000 0.903 190 L HN 0.373 nan 8.230 nan 0.000 0.435 191 N N 0.660 119.422 118.700 0.103 0.000 2.083 191 N HA -0.237 4.503 4.740 0.000 0.000 0.190 191 N C 1.868 177.406 175.510 0.047 0.000 1.047 191 N CA 1.394 54.518 53.050 0.124 0.000 0.845 191 N CB -0.107 38.442 38.487 0.103 0.000 1.025 191 N HN -0.007 nan 8.380 nan 0.000 0.428 192 K N -0.338 120.070 120.400 0.013 0.000 2.218 192 K HA -0.068 4.252 4.320 0.000 0.000 0.205 192 K C 1.829 178.416 176.600 -0.023 0.000 1.046 192 K CA 1.077 57.358 56.287 -0.010 0.000 0.933 192 K CB -0.106 32.381 32.500 -0.021 0.000 0.728 192 K HN 0.299 nan 8.250 nan 0.000 0.454 193 L N -0.327 120.879 121.223 -0.029 0.000 2.209 193 L HA -0.019 4.322 4.340 0.000 0.000 0.207 193 L C 1.840 178.686 176.870 -0.042 0.000 1.094 193 L CA 0.636 55.453 54.840 -0.038 0.000 0.790 193 L CB 0.057 42.083 42.059 -0.054 0.000 0.932 193 L HN 0.188 nan 8.230 nan 0.000 0.447 194 I N -1.895 118.649 120.570 -0.044 0.000 3.818 194 I HA 0.076 4.246 4.170 0.000 0.000 0.242 194 I C 2.448 178.472 176.117 -0.155 0.000 1.111 194 I CA 0.688 61.914 61.300 -0.123 0.000 1.576 194 I CB -0.421 37.452 38.000 -0.211 0.000 1.572 194 I HN -0.028 nan 8.210 nan 0.000 0.450 195 A N 1.214 123.939 122.820 -0.159 0.000 1.848 195 A HA -0.212 4.108 4.320 0.000 0.000 0.217 195 A C 1.435 178.977 177.584 -0.071 0.000 1.220 195 A CA 2.105 54.068 52.037 -0.124 0.000 0.645 195 A CB -0.885 18.099 19.000 -0.026 0.000 0.842 195 A HN 0.526 nan 8.150 nan 0.000 0.451 196 N N 0.637 119.315 118.700 -0.036 0.000 2.575 196 N HA 0.225 4.965 4.740 0.000 0.000 0.275 196 N C 0.434 175.926 175.510 -0.030 0.000 1.202 196 N CA 0.554 53.587 53.050 -0.027 0.000 0.945 196 N CB 0.209 38.689 38.487 -0.012 0.000 1.247 196 N HN 0.491 nan 8.380 nan 0.000 0.510 197 G N 0.381 109.155 108.800 -0.044 0.000 2.611 197 G HA2 0.105 4.065 3.960 0.000 0.000 0.273 197 G HA3 0.105 4.065 3.960 0.000 0.000 0.273 197 G C 0.613 175.494 174.900 -0.032 0.000 1.305 197 G CA -0.116 44.959 45.100 -0.041 0.000 1.010 197 G HN 0.100 nan 8.290 nan 0.000 0.509 198 K N -0.781 119.602 120.400 -0.028 0.000 2.414 198 K HA 0.340 4.661 4.320 0.000 0.000 0.204 198 K C 0.734 177.324 176.600 -0.017 0.000 1.026 198 K CA -0.218 56.057 56.287 -0.020 0.000 1.108 198 K CB 0.323 32.813 32.500 -0.016 0.000 0.855 198 K HN 0.198 nan 8.250 nan 0.000 0.517 199 L N 0.657 121.866 121.223 -0.023 0.000 2.479 199 L HA 0.202 4.542 4.340 0.000 0.000 0.248 199 L C 1.193 178.052 176.870 -0.018 0.000 1.205 199 L CA -0.173 54.658 54.840 -0.015 0.000 0.817 199 L CB 0.846 42.891 42.059 -0.023 0.000 1.162 199 L HN 0.253 nan 8.230 nan 0.000 0.486 200 S N 0.346 116.040 115.700 -0.010 0.000 2.598 200 S HA 0.092 4.562 4.470 0.000 0.000 0.267 200 S C 0.662 175.236 174.600 -0.043 0.000 1.189 200 S CA -0.211 57.977 58.200 -0.020 0.000 1.010 200 S CB 1.118 64.314 63.200 -0.007 0.000 1.084 200 S HN 0.560 nan 8.310 nan 0.000 0.541 201 K N -0.131 120.233 120.400 -0.060 0.000 2.308 201 K HA 0.297 4.617 4.320 0.000 0.000 0.197 201 K C 1.923 178.450 176.600 -0.122 0.000 1.049 201 K CA 0.708 56.947 56.287 -0.080 0.000 0.991 201 K CB -0.198 32.259 32.500 -0.071 0.000 0.836 201 K HN 0.651 nan 8.250 nan 0.000 0.500 202 E N 0.039 120.138 120.200 -0.167 0.000 2.051 202 E HA -0.020 4.330 4.350 0.000 0.000 0.189 202 E C 1.510 177.898 176.600 -0.353 0.000 0.979 202 E CA 0.967 57.149 56.400 -0.363 0.000 0.803 202 E CB -0.051 29.348 29.700 -0.501 0.000 0.761 202 E HN 0.169 nan 8.360 nan 0.000 0.451 203 N N 0.908 119.526 118.700 -0.137 0.000 2.043 203 N HA -0.193 4.547 4.740 0.000 0.000 0.193 203 N C 1.552 177.105 175.510 0.072 0.000 1.037 203 N CA 1.118 54.214 53.050 0.077 0.000 0.851 203 N CB -0.278 38.278 38.487 0.114 0.000 1.027 203 N HN 0.065 nan 8.380 nan 0.000 0.422 204 K N 0.897 121.289 120.400 -0.015 0.000 2.015 204 K HA -0.193 4.128 4.320 0.000 0.000 0.216 204 K C 1.713 178.277 176.600 -0.060 0.000 1.052 204 K CA 1.636 57.890 56.287 -0.055 0.000 0.937 204 K CB -0.060 32.389 32.500 -0.085 0.000 0.719 204 K HN -0.132 nan 8.250 nan 0.000 0.446 205 K N 0.091 120.449 120.400 -0.070 0.000 2.360 205 K HA -0.116 4.204 4.320 0.000 0.000 0.201 205 K C 1.652 178.258 176.600 0.009 0.000 1.046 205 K CA 0.867 57.117 56.287 -0.063 0.000 0.945 205 K CB -0.373 32.072 32.500 -0.092 0.000 0.750 205 K HN 0.205 nan 8.250 nan 0.000 0.464 206 F N 0.155 120.035 119.950 -0.117 0.000 2.053 206 F HA -0.063 4.464 4.527 0.000 0.000 0.292 206 F C 1.723 177.520 175.800 -0.006 0.000 1.125 206 F CA 0.898 58.876 58.000 -0.037 0.000 1.193 206 F CB -1.004 38.021 39.000 0.041 0.000 0.996 206 F HN -0.006 nan 8.300 nan 0.000 0.470 207 L N 0.910 122.039 121.223 -0.157 0.000 1.978 207 L HA -0.265 4.075 4.340 0.000 0.000 0.218 207 L C 2.356 179.120 176.870 -0.176 0.000 1.075 207 L CA 2.115 56.802 54.840 -0.254 0.000 0.767 207 L CB -1.248 40.747 42.059 -0.107 0.000 0.890 207 L HN 0.313 nan 8.230 nan 0.000 0.434 208 L N -0.935 120.221 121.223 -0.112 0.000 2.129 208 L HA -0.267 4.074 4.340 0.000 0.000 0.212 208 L C 2.153 178.993 176.870 -0.050 0.000 1.087 208 L CA 1.563 56.362 54.840 -0.068 0.000 0.757 208 L CB -0.745 41.266 42.059 -0.081 0.000 0.896 208 L HN 0.334 nan 8.230 nan 0.000 0.434 209 D N -0.205 120.154 120.400 -0.069 0.000 2.097 209 D HA -0.142 4.498 4.640 0.000 0.000 0.197 209 D C 2.346 178.608 176.300 -0.063 0.000 0.984 209 D CA 0.965 54.938 54.000 -0.046 0.000 0.826 209 D CB -0.022 40.775 40.800 -0.005 0.000 0.973 209 D HN 0.157 nan 8.370 nan 0.000 0.460 210 L N -0.190 120.948 121.223 -0.141 0.000 1.970 210 L HA -0.204 4.136 4.340 0.000 0.000 0.212 210 L C 2.461 179.287 176.870 -0.073 0.000 1.071 210 L CA 1.099 55.852 54.840 -0.144 0.000 0.751 210 L CB -0.417 41.480 42.059 -0.271 0.000 0.889 210 L HN 0.137 nan 8.230 nan 0.000 0.432 211 M N -0.951 118.618 119.600 -0.052 0.000 2.346 211 M HA -0.216 4.264 4.480 0.000 0.000 0.263 211 M C 2.073 178.393 176.300 0.032 0.000 1.064 211 M CA 1.137 56.444 55.300 0.012 0.000 1.083 211 M CB -0.106 32.541 32.600 0.078 0.000 1.399 211 M HN 0.278 nan 8.290 nan 0.000 0.435 212 L N -0.038 121.197 121.223 0.020 0.000 2.209 212 L HA -0.043 4.297 4.340 0.000 0.000 0.207 212 L C 1.364 178.239 176.870 0.009 0.000 1.094 212 L CA 1.489 56.348 54.840 0.032 0.000 0.790 212 L CB -0.603 41.468 42.059 0.020 0.000 0.932 212 L HN 0.372 nan 8.230 nan 0.000 0.447 213 N N 0.315 119.008 118.700 -0.011 0.000 2.280 213 N HA -0.048 4.692 4.740 0.000 0.000 0.192 213 N C 0.425 175.909 175.510 -0.043 0.000 1.109 213 N CA -0.085 52.953 53.050 -0.020 0.000 0.855 213 N CB 0.232 38.711 38.487 -0.013 0.000 0.974 213 N HN 0.304 nan 8.380 nan 0.000 0.482 214 N N 2.061 120.733 118.700 -0.047 0.000 2.406 214 N HA -0.032 4.708 4.740 0.000 0.000 0.274 214 N C 0.288 175.753 175.510 -0.075 0.000 1.249 214 N CA 0.145 53.148 53.050 -0.077 0.000 0.951 214 N CB 0.706 39.160 38.487 -0.055 0.000 1.241 214 N HN -0.175 nan 8.380 nan 0.000 0.485 215 K N 1.381 121.718 120.400 -0.105 0.000 2.589 215 K HA 0.083 4.404 4.320 0.000 0.000 0.192 215 K C 1.180 177.732 176.600 -0.081 0.000 1.029 215 K CA 0.198 56.435 56.287 -0.083 0.000 1.031 215 K CB 0.186 32.635 32.500 -0.086 0.000 0.821 215 K HN 0.453 nan 8.250 nan 0.000 0.502 216 S N -0.989 114.656 115.700 -0.091 0.000 2.522 216 S HA 0.007 4.477 4.470 0.000 0.000 0.227 216 S C 1.560 176.133 174.600 -0.046 0.000 0.986 216 S CA 0.737 58.892 58.200 -0.074 0.000 0.929 216 S CB 0.448 63.599 63.200 -0.082 0.000 0.769 216 S HN 0.456 nan 8.310 nan 0.000 0.529 217 G N 1.001 109.779 108.800 -0.036 0.000 3.453 217 G HA2 0.135 4.096 3.960 0.000 0.000 0.263 217 G HA3 0.135 4.096 3.960 0.000 0.000 0.263 217 G C 0.101 174.989 174.900 -0.021 0.000 1.060 217 G CA -0.349 44.736 45.100 -0.024 0.000 0.793 217 G HN 0.260 nan 8.290 nan 0.000 0.532 218 D N 0.870 121.256 120.400 -0.022 0.000 2.403 218 D HA -0.072 4.568 4.640 0.000 0.000 0.227 218 D C 2.180 178.470 176.300 -0.016 0.000 0.995 218 D CA 1.465 55.455 54.000 -0.017 0.000 0.928 218 D CB 0.083 40.872 40.800 -0.017 0.000 0.887 218 D HN 0.483 nan 8.370 nan 0.000 0.529 219 T N -3.370 111.172 114.554 -0.019 0.000 3.091 219 T HA 0.347 4.697 4.350 0.000 0.000 0.277 219 T C 0.758 175.442 174.700 -0.026 0.000 0.996 219 T CA -0.326 61.762 62.100 -0.020 0.000 0.897 219 T CB 0.283 69.141 68.868 -0.017 0.000 1.109 219 T HN -0.139 nan 8.240 nan 0.000 0.534 220 L N -0.035 121.172 121.223 -0.026 0.000 2.727 220 L HA 0.598 4.938 4.340 0.000 0.000 0.210 220 L C 2.163 179.015 176.870 -0.031 0.000 1.934 220 L CA -0.693 54.127 54.840 -0.033 0.000 2.874 220 L CB -0.692 41.350 42.059 -0.028 0.000 2.806 220 L HN -0.119 nan 8.230 nan 0.000 0.676 221 I N 0.290 120.842 120.570 -0.031 0.000 2.113 221 I HA -0.375 3.796 4.170 0.000 0.000 0.242 221 I C 2.584 178.692 176.117 -0.016 0.000 1.057 221 I CA 1.563 62.847 61.300 -0.028 0.000 1.314 221 I CB -0.432 37.548 38.000 -0.032 0.000 1.022 221 I HN 0.561 nan 8.210 nan 0.000 0.408 222 K N 0.671 121.067 120.400 -0.008 0.000 2.127 222 K HA -0.287 4.034 4.320 0.000 0.000 0.208 222 K C 1.558 178.155 176.600 -0.006 0.000 1.047 222 K CA 2.231 58.520 56.287 0.004 0.000 0.927 222 K CB -0.442 32.060 32.500 0.004 0.000 0.716 222 K HN 0.332 nan 8.250 nan 0.000 0.450 223 D N -1.357 119.034 120.400 -0.015 0.000 2.348 223 D HA -0.043 4.597 4.640 0.000 0.000 0.216 223 D C 1.421 177.705 176.300 -0.028 0.000 0.970 223 D CA 1.058 55.046 54.000 -0.019 0.000 0.889 223 D CB 0.121 40.909 40.800 -0.020 0.000 0.912 223 D HN 0.343 nan 8.370 nan 0.000 0.524 224 G N -0.349 108.432 108.800 -0.032 0.000 2.848 224 G HA2 0.148 4.108 3.960 0.000 0.000 0.213 224 G HA3 0.148 4.108 3.960 0.000 0.000 0.213 224 G C 0.456 175.318 174.900 -0.063 0.000 1.101 224 G CA 0.367 45.441 45.100 -0.043 0.000 0.778 224 G HN 0.236 nan 8.290 nan 0.000 0.536 225 V N -0.642 119.237 119.914 -0.058 0.000 2.649 225 V HA 0.535 4.655 4.120 0.000 0.000 0.292 225 V C -2.380 173.599 176.094 -0.191 0.000 1.055 225 V CA -2.560 59.675 62.300 -0.110 0.000 1.023 225 V CB 1.024 32.849 31.823 0.004 0.000 0.992 225 V HN -0.081 nan 8.190 nan 0.000 0.480 226 P HA 0.018 nan 4.420 nan 0.000 0.264 226 P C 0.755 177.941 177.300 -0.190 0.000 1.173 226 P CA 0.248 63.123 63.100 -0.376 0.000 0.761 226 P CB 0.286 31.563 31.700 -0.705 0.000 0.794 227 K N 2.109 122.458 120.400 -0.085 0.000 2.127 227 K HA -0.249 4.071 4.320 0.000 0.000 0.212 227 K C 1.058 177.691 176.600 0.054 0.000 1.050 227 K CA 1.904 58.185 56.287 -0.010 0.000 0.929 227 K CB -0.550 31.947 32.500 -0.005 0.000 0.715 227 K HN 0.530 nan 8.250 nan 0.000 0.457 228 D N -0.032 120.427 120.400 0.099 0.000 2.219 228 D HA -0.087 4.553 4.640 0.000 0.000 0.205 228 D C 0.485 176.983 176.300 0.331 0.000 0.970 228 D CA 0.824 54.945 54.000 0.202 0.000 0.851 228 D CB -0.119 40.816 40.800 0.225 0.000 0.943 228 D HN 0.089 nan 8.370 nan 0.000 0.488 229 Y N 1.516 121.839 120.300 0.037 0.000 2.480 229 Y HA 0.155 4.705 4.550 0.000 0.000 0.338 229 Y C 1.225 177.170 175.900 0.074 0.000 1.220 229 Y CA -0.312 57.823 58.100 0.059 0.000 1.430 229 Y CB 0.343 38.827 38.460 0.041 0.000 1.311 229 Y HN -0.360 nan 8.280 nan 0.000 0.575 230 K N 1.893 122.438 120.400 0.241 0.000 2.207 230 K HA 0.684 5.004 4.320 0.000 0.000 0.255 230 K C -1.408 175.357 176.600 0.276 0.000 0.941 230 K CA -0.947 55.472 56.287 0.221 0.000 0.825 230 K CB 2.082 34.680 32.500 0.164 0.000 1.119 230 K HN 0.396 nan 8.250 nan 0.000 0.430 231 V N -0.190 119.842 119.914 0.195 0.000 2.525 231 V HA 0.553 4.673 4.120 0.000 0.000 0.299 231 V C -0.514 175.674 176.094 0.157 0.000 1.034 231 V CA -1.224 61.166 62.300 0.150 0.000 0.863 231 V CB 1.443 33.310 31.823 0.073 0.000 0.999 231 V HN 0.813 nan 8.190 nan 0.000 0.423 232 A N 4.172 127.119 122.820 0.212 0.000 2.341 232 A HA 0.698 5.018 4.320 0.000 0.000 0.326 232 A C -0.093 177.584 177.584 0.155 0.000 1.402 232 A CA -0.344 51.820 52.037 0.211 0.000 0.957 232 A CB 0.015 19.208 19.000 0.321 0.000 1.151 232 A HN 0.995 nan 8.150 nan 0.000 0.533 233 D N 1.590 122.036 120.400 0.077 0.000 2.467 233 D HA 0.697 5.338 4.640 0.000 0.000 0.245 233 D C -0.801 175.517 176.300 0.029 0.000 1.038 233 D CA -0.687 53.331 54.000 0.031 0.000 1.038 233 D CB 1.722 42.524 40.800 0.004 0.000 1.278 233 D HN 0.171 nan 8.370 nan 0.000 0.564 234 K N 0.358 120.770 120.400 0.021 0.000 2.651 234 K HA 0.276 4.596 4.320 0.000 0.000 0.259 234 K C -1.196 175.426 176.600 0.037 0.000 1.017 234 K CA -0.414 55.892 56.287 0.032 0.000 0.897 234 K CB 1.012 33.545 32.500 0.055 0.000 1.262 234 K HN 0.545 nan 8.250 nan 0.000 0.460 235 S N 1.517 117.229 115.700 0.020 0.000 2.690 235 S HA 0.977 5.448 4.470 0.000 0.000 0.285 235 S C 0.353 174.962 174.600 0.015 0.000 1.135 235 S CA -0.185 58.025 58.200 0.017 0.000 1.020 235 S CB 1.396 64.595 63.200 -0.002 0.000 1.159 235 S HN 1.104 nan 8.310 nan 0.000 0.534 236 G N -1.075 107.724 108.800 -0.001 0.000 2.356 236 G HA2 0.497 4.457 3.960 0.000 0.000 0.294 236 G HA3 0.497 4.457 3.960 0.000 0.000 0.294 236 G C -2.190 172.696 174.900 -0.024 0.000 1.423 236 G CA -0.691 44.402 45.100 -0.012 0.000 0.806 236 G HN 0.868 nan 8.290 nan 0.000 0.527 237 Q N -0.759 119.031 119.800 -0.017 0.000 2.386 237 Q HA 0.685 5.025 4.340 0.000 0.000 0.274 237 Q C -1.291 174.719 176.000 0.017 0.000 1.011 237 Q CA -0.579 55.223 55.803 -0.002 0.000 0.867 237 Q CB 2.018 30.768 28.738 0.020 0.000 1.409 237 Q HN 0.704 nan 8.270 nan 0.000 0.395 241 Y N -0.225 120.165 120.300 0.149 0.000 4.134 241 Y HA -0.043 4.508 4.550 0.000 0.000 0.234 241 Y C 1.462 177.455 175.900 0.154 0.000 1.200 241 Y CA 1.122 59.317 58.100 0.158 0.000 1.958 241 Y CB -2.168 36.425 38.460 0.223 0.000 1.605 241 Y HN 2.264 nan 8.280 nan 0.000 0.690 242 A N -1.276 121.660 122.820 0.194 0.000 2.832 242 A HA -0.235 4.085 4.320 0.000 0.000 0.280 242 A C 0.829 178.497 177.584 0.139 0.000 1.464 242 A CA 1.077 53.195 52.037 0.135 0.000 0.804 242 A CB -1.778 17.286 19.000 0.106 0.000 1.020 242 A HN 0.809 nan 8.150 nan 0.000 0.563 243 S N -0.030 115.760 115.700 0.150 0.000 3.455 243 S HA 0.335 4.805 4.470 0.000 0.000 0.288 243 S C 0.357 174.959 174.600 0.004 0.000 1.231 243 S CA 0.095 58.337 58.200 0.071 0.000 1.031 243 S CB -0.071 63.127 63.200 -0.003 0.000 1.570 243 S HN 0.630 nan 8.310 nan 0.000 0.519 244 R N 3.326 123.836 120.500 0.016 0.000 2.294 244 R HA 0.431 4.771 4.340 0.000 0.000 0.319 244 R C -0.475 175.816 176.300 -0.015 0.000 0.984 244 R CA -0.174 55.923 56.100 -0.005 0.000 0.861 244 R CB 0.223 30.525 30.300 0.004 0.000 1.104 244 R HN 0.365 nan 8.270 nan 0.000 0.451 245 N N 1.749 120.436 118.700 -0.021 0.000 2.629 245 N HA 0.415 5.156 4.740 0.000 0.000 0.279 245 N C -1.718 173.822 175.510 0.050 0.000 1.344 245 N CA -0.668 52.405 53.050 0.038 0.000 0.789 245 N CB 1.836 40.328 38.487 0.008 0.000 1.508 245 N HN 0.502 nan 8.380 nan 0.000 0.516 246 D N 0.163 120.616 120.400 0.089 0.000 2.726 246 D HA 0.288 4.928 4.640 0.000 0.000 0.203 246 D C -1.564 174.742 176.300 0.009 0.000 1.297 246 D CA -0.382 53.640 54.000 0.037 0.000 0.863 246 D CB 1.110 41.908 40.800 -0.003 0.000 1.669 246 D HN 0.268 nan 8.370 nan 0.000 0.561 247 V N 0.576 120.491 119.914 0.001 0.000 2.680 247 V HA 1.100 5.220 4.120 0.000 0.000 0.309 247 V C -0.446 175.560 176.094 -0.148 0.000 1.052 247 V CA -0.416 61.830 62.300 -0.089 0.000 0.908 247 V CB 1.161 32.968 31.823 -0.027 0.000 1.001 247 V HN 0.865 nan 8.190 nan 0.000 0.431 248 A N 2.989 125.638 122.820 -0.286 0.000 2.601 248 A HA 0.860 5.180 4.320 0.000 0.000 0.291 248 A C -1.659 175.610 177.584 -0.524 0.000 1.075 248 A CA -0.548 51.319 52.037 -0.283 0.000 0.671 248 A CB 1.532 20.463 19.000 -0.114 0.000 1.277 248 A HN 0.879 nan 8.150 nan 0.000 0.417 249 F N 1.275 121.140 119.950 -0.143 0.000 2.308 249 F HA 0.477 5.004 4.527 0.000 0.000 0.370 249 F C 0.341 175.863 175.800 -0.464 0.000 1.100 249 F CA -0.422 57.394 58.000 -0.307 0.000 1.108 249 F CB 1.603 40.444 39.000 -0.265 0.000 1.293 249 F HN 0.316 nan 8.300 nan 0.000 0.478 250 V N 3.391 123.099 119.914 -0.343 0.000 2.732 250 V HA 0.194 4.314 4.120 0.000 0.000 0.297 250 V C -0.755 175.018 176.094 -0.534 0.000 1.060 250 V CA -0.678 61.455 62.300 -0.278 0.000 1.038 250 V CB 0.966 32.712 31.823 -0.127 0.000 1.003 250 V HN 0.456 nan 8.190 nan 0.000 0.481 251 Y N 3.493 123.732 120.300 -0.102 0.000 2.402 251 Y HA 0.437 4.988 4.550 0.000 0.000 0.325 251 Y C -2.392 173.222 175.900 -0.476 0.000 1.009 251 Y CA -2.287 55.689 58.100 -0.207 0.000 1.278 251 Y CB 1.526 39.915 38.460 -0.118 0.000 1.105 251 Y HN 0.497 nan 8.280 nan 0.000 0.476 252 P HA 0.025 nan 4.420 nan 0.000 0.275 252 P C -0.597 176.342 177.300 -0.601 0.000 1.270 252 P CA -0.673 61.594 63.100 -1.388 0.000 0.791 252 P CB 0.589 31.807 31.700 -0.803 0.000 1.089 253 K N 0.612 120.793 120.400 -0.365 0.000 2.412 253 K HA 0.169 4.489 4.320 0.000 0.000 0.281 253 K C 0.888 177.457 176.600 -0.051 0.000 1.027 253 K CA 0.505 56.764 56.287 -0.047 0.000 0.989 253 K CB -0.943 31.622 32.500 0.108 0.000 0.935 253 K HN 0.748 nan 8.250 nan 0.000 0.475 254 G N 1.744 110.524 108.800 -0.033 0.000 2.200 254 G HA2 -0.366 3.594 3.960 0.000 0.000 0.267 254 G HA3 -0.366 3.594 3.960 0.000 0.000 0.267 254 G C 0.021 174.900 174.900 -0.034 0.000 0.993 254 G CA 1.112 46.197 45.100 -0.025 0.000 0.701 254 G HN 0.801 nan 8.290 nan 0.000 0.524 255 Q N 0.120 119.887 119.800 -0.055 0.000 2.230 255 Q HA 0.697 5.037 4.340 0.000 0.000 0.253 255 Q C 1.337 177.335 176.000 -0.003 0.000 0.919 255 Q CA 0.313 56.091 55.803 -0.041 0.000 0.908 255 Q CB 1.313 29.999 28.738 -0.086 0.000 1.245 255 Q HN 0.318 nan 8.270 nan 0.000 0.437 256 S N 1.539 117.244 115.700 0.008 0.000 2.499 256 S HA 0.188 4.658 4.470 0.000 0.000 0.225 256 S C -0.323 174.329 174.600 0.086 0.000 1.050 256 S CA -0.157 58.056 58.200 0.022 0.000 0.928 256 S CB 0.132 63.328 63.200 -0.007 0.000 0.803 256 S HN 0.588 nan 8.310 nan 0.000 0.506 257 E N 3.433 123.662 120.200 0.048 0.000 2.200 257 E HA 0.445 4.795 4.350 0.000 0.000 0.283 257 E C -2.333 174.250 176.600 -0.028 0.000 1.015 257 E CA -2.589 53.825 56.400 0.024 0.000 0.819 257 E CB 0.735 30.420 29.700 -0.026 0.000 1.081 257 E HN 0.232 nan 8.360 nan 0.000 0.397 258 P HA 0.196 nan 4.420 nan 0.000 0.302 258 P C -0.333 176.761 177.300 -0.343 0.000 1.301 258 P CA -0.243 62.564 63.100 -0.488 0.000 0.745 258 P CB 0.926 32.163 31.700 -0.771 0.000 1.331 259 I N -0.402 119.923 120.570 -0.409 0.000 2.439 259 I HA 0.171 4.342 4.170 0.000 0.000 0.285 259 I C -0.191 175.700 176.117 -0.376 0.000 1.021 259 I CA -1.192 59.844 61.300 -0.440 0.000 1.091 259 I CB 2.034 39.682 38.000 -0.586 0.000 1.242 259 I HN -0.054 nan 8.210 nan 0.000 0.439 260 V N 7.020 126.738 119.914 -0.326 0.000 2.479 260 V HA 0.081 4.201 4.120 0.000 0.000 0.281 260 V C -0.126 175.725 176.094 -0.405 0.000 1.031 260 V CA -0.010 62.071 62.300 -0.365 0.000 1.038 260 V CB 1.118 32.814 31.823 -0.211 0.000 0.981 260 V HN 0.401 nan 8.190 nan 0.000 0.478 261 L N 7.316 128.303 121.223 -0.394 0.000 2.427 261 L HA 0.545 4.886 4.340 0.000 0.000 0.264 261 L C -0.570 176.144 176.870 -0.260 0.000 0.989 261 L CA 0.079 54.743 54.840 -0.293 0.000 0.865 261 L CB 1.723 43.644 42.059 -0.230 0.000 1.209 261 L HN 0.397 nan 8.230 nan 0.000 0.430 262 V N 6.634 126.408 119.914 -0.232 0.000 2.333 262 V HA 0.456 4.577 4.120 0.000 0.000 0.274 262 V C 0.188 176.079 176.094 -0.338 0.000 1.028 262 V CA -0.248 61.861 62.300 -0.317 0.000 0.851 262 V CB 1.231 32.842 31.823 -0.353 0.000 1.000 262 V HN 0.553 nan 8.190 nan 0.000 0.456 263 I N 5.862 126.274 120.570 -0.263 0.000 2.354 263 I HA 0.444 4.615 4.170 0.000 0.000 0.286 263 I C -1.003 175.095 176.117 -0.031 0.000 1.007 263 I CA -0.221 60.986 61.300 -0.155 0.000 1.167 263 I CB 1.220 39.178 38.000 -0.070 0.000 1.320 263 I HN 0.357 nan 8.210 nan 0.000 0.458 264 F N 4.107 123.851 119.950 -0.343 0.000 2.458 264 F HA 0.576 5.103 4.527 0.000 0.000 0.336 264 F C 0.628 176.115 175.800 -0.522 0.000 1.114 264 F CA -1.066 56.634 58.000 -0.500 0.000 0.987 264 F CB 2.121 40.618 39.000 -0.839 0.000 1.130 264 F HN 0.375 nan 8.300 nan 0.000 0.458 265 T N 0.456 114.989 114.554 -0.036 0.000 2.865 265 T HA 0.832 5.183 4.350 0.000 0.000 0.294 265 T C -1.028 173.826 174.700 0.257 0.000 1.119 265 T CA -0.838 61.340 62.100 0.131 0.000 1.007 265 T CB 2.879 71.795 68.868 0.080 0.000 1.225 265 T HN 0.668 nan 8.240 nan 0.000 0.515 266 N N -0.801 118.099 118.700 0.334 0.000 3.265 266 N HA 0.429 5.169 4.740 0.000 0.000 0.235 266 N C -1.888 173.794 175.510 0.287 0.000 1.343 266 N CA -0.854 52.385 53.050 0.315 0.000 0.904 266 N CB 1.415 40.119 38.487 0.362 0.000 1.492 266 N HN 0.684 nan 8.380 nan 0.000 0.504 267 K N -0.679 119.884 120.400 0.272 0.000 2.210 267 K HA 0.496 4.816 4.320 0.000 0.000 0.236 267 K C 0.051 176.860 176.600 0.349 0.000 1.016 267 K CA -0.535 55.872 56.287 0.200 0.000 0.913 267 K CB 0.606 33.191 32.500 0.141 0.000 1.141 267 K HN 0.559 nan 8.250 nan 0.000 0.462 268 D N 0.025 120.590 120.400 0.275 0.000 2.289 268 D HA -0.027 4.614 4.640 0.000 0.000 0.207 268 D C -0.509 175.974 176.300 0.306 0.000 0.966 268 D CA 0.958 55.148 54.000 0.315 0.000 0.868 268 D CB 0.146 41.077 40.800 0.218 0.000 0.943 268 D HN 0.368 nan 8.370 nan 0.000 0.514 269 N N 0.332 119.120 118.700 0.147 0.000 2.321 269 N HA 0.090 4.830 4.740 0.000 0.000 0.299 269 N C 0.738 175.988 175.510 -0.432 0.000 1.048 269 N CA -0.534 52.454 53.050 -0.104 0.000 0.836 269 N CB 2.634 41.081 38.487 -0.068 0.000 1.269 269 N HN -0.248 nan 8.380 nan 0.000 0.486 270 K N 0.661 120.447 120.400 -1.022 0.000 2.071 270 K HA -0.194 4.126 4.320 0.000 0.000 0.217 270 K C 0.315 176.687 176.600 -0.380 0.000 1.054 270 K CA 1.651 57.307 56.287 -1.052 0.000 0.937 270 K CB -0.050 31.995 32.500 -0.758 0.000 0.719 270 K HN 0.455 nan 8.250 nan 0.000 0.454 271 S N 0.950 116.511 115.700 -0.232 0.000 2.583 271 S HA 0.094 4.564 4.470 0.000 0.000 0.239 271 S C -0.906 173.662 174.600 -0.055 0.000 0.966 271 S CA -0.488 57.648 58.200 -0.106 0.000 0.973 271 S CB 0.229 63.379 63.200 -0.083 0.000 0.794 271 S HN 0.290 nan 8.310 nan 0.000 0.463 272 D N 2.845 123.214 120.400 -0.050 0.000 2.399 272 D HA 0.146 4.786 4.640 0.000 0.000 0.241 272 D C 0.164 176.475 176.300 0.018 0.000 1.133 272 D CA 0.461 54.459 54.000 -0.005 0.000 0.890 272 D CB 0.554 41.366 40.800 0.020 0.000 1.201 272 D HN 0.114 nan 8.370 nan 0.000 0.432 273 K N 2.912 123.327 120.400 0.025 0.000 2.227 273 K HA 0.289 4.610 4.320 0.000 0.000 0.280 273 K C -1.980 174.646 176.600 0.043 0.000 1.041 273 K CA -1.345 54.961 56.287 0.032 0.000 0.905 273 K CB 1.178 33.695 32.500 0.028 0.000 1.068 273 K HN 0.296 nan 8.250 nan 0.000 0.470 274 P HA 0.077 nan 4.420 nan 0.000 0.275 274 P C -1.025 176.293 177.300 0.030 0.000 1.266 274 P CA -0.451 62.673 63.100 0.039 0.000 0.793 274 P CB 0.575 32.295 31.700 0.033 0.000 1.074 275 N N 0.280 118.984 118.700 0.007 0.000 2.549 275 N HA 0.101 4.841 4.740 0.000 0.000 0.281 275 N C 0.098 175.559 175.510 -0.080 0.000 1.084 275 N CA -0.243 52.802 53.050 -0.009 0.000 0.862 275 N CB 0.308 38.824 38.487 0.048 0.000 1.333 275 N HN 0.060 nan 8.380 nan 0.000 0.523 276 D N 1.548 121.917 120.400 -0.052 0.000 2.271 276 D HA -0.179 4.461 4.640 0.000 0.000 0.207 276 D C 1.383 177.621 176.300 -0.103 0.000 0.983 276 D CA 1.076 55.037 54.000 -0.065 0.000 0.878 276 D CB 0.414 41.192 40.800 -0.036 0.000 0.920 276 D HN 0.490 nan 8.370 nan 0.000 0.479 277 K N 0.669 121.001 120.400 -0.114 0.000 2.063 277 K HA -0.118 4.202 4.320 0.000 0.000 0.208 277 K C 1.857 178.287 176.600 -0.284 0.000 1.048 277 K CA 0.478 56.688 56.287 -0.128 0.000 0.928 277 K CB -0.598 31.888 32.500 -0.025 0.000 0.713 277 K HN 0.109 nan 8.250 nan 0.000 0.442 278 L N 0.614 121.509 121.223 -0.547 0.000 2.079 278 L HA -0.096 4.244 4.340 0.000 0.000 0.210 278 L C 1.786 178.490 176.870 -0.278 0.000 1.081 278 L CA 1.695 56.139 54.840 -0.660 0.000 0.752 278 L CB -0.280 41.370 42.059 -0.682 0.000 0.896 278 L HN 0.289 nan 8.230 nan 0.000 0.433 279 I N -1.578 118.883 120.570 -0.182 0.000 2.277 279 I HA -0.202 3.969 4.170 0.000 0.000 0.243 279 I C 2.631 178.697 176.117 -0.085 0.000 1.094 279 I CA 1.174 62.413 61.300 -0.102 0.000 1.393 279 I CB -0.672 37.287 38.000 -0.069 0.000 1.078 279 I HN 0.338 nan 8.210 nan 0.000 0.417 280 S N 0.839 116.488 115.700 -0.085 0.000 2.370 280 S HA -0.253 4.217 4.470 0.000 0.000 0.226 280 S C 1.942 176.507 174.600 -0.058 0.000 1.033 280 S CA 1.867 60.031 58.200 -0.061 0.000 1.011 280 S CB -0.263 62.907 63.200 -0.051 0.000 0.852 280 S HN 0.439 nan 8.310 nan 0.000 0.457 281 E N -0.390 119.767 120.200 -0.073 0.000 2.107 281 E HA -0.053 4.297 4.350 0.000 0.000 0.191 281 E C 2.136 178.707 176.600 -0.048 0.000 0.982 281 E CA 1.455 57.826 56.400 -0.048 0.000 0.809 281 E CB -0.216 29.469 29.700 -0.025 0.000 0.756 281 E HN 0.526 nan 8.360 nan 0.000 0.459 282 T N 0.694 115.209 114.554 -0.064 0.000 2.867 282 T HA -0.121 4.229 4.350 0.000 0.000 0.268 282 T C 1.892 176.572 174.700 -0.033 0.000 1.057 282 T CA 1.001 63.073 62.100 -0.047 0.000 1.136 282 T CB -0.122 68.723 68.868 -0.039 0.000 0.874 282 T HN 0.219 nan 8.240 nan 0.000 0.466 283 A N 2.579 125.377 122.820 -0.036 0.000 1.902 283 A HA -0.147 4.173 4.320 0.000 0.000 0.217 283 A C 2.201 179.774 177.584 -0.017 0.000 1.181 283 A CA 1.695 53.717 52.037 -0.025 0.000 0.623 283 A CB -0.379 18.602 19.000 -0.031 0.000 0.818 283 A HN 0.680 nan 8.150 nan 0.000 0.443 284 K N -0.633 119.748 120.400 -0.031 0.000 2.296 284 K HA 0.080 4.400 4.320 0.000 0.000 0.200 284 K C 1.863 178.444 176.600 -0.032 0.000 1.048 284 K CA 1.295 57.560 56.287 -0.037 0.000 0.966 284 K CB -0.207 32.264 32.500 -0.049 0.000 0.754 284 K HN 0.272 nan 8.250 nan 0.000 0.466 285 S N 1.469 117.150 115.700 -0.033 0.000 2.355 285 S HA -0.076 4.394 4.470 0.000 0.000 0.222 285 S C 2.137 176.713 174.600 -0.040 0.000 1.031 285 S CA 1.197 59.371 58.200 -0.044 0.000 0.993 285 S CB -0.236 62.929 63.200 -0.059 0.000 0.859 285 S HN 0.110 nan 8.310 nan 0.000 0.453 286 V N 2.047 121.952 119.914 -0.015 0.000 2.379 286 V HA -0.065 4.055 4.120 0.000 0.000 0.245 286 V C 2.193 178.335 176.094 0.081 0.000 1.044 286 V CA 1.178 63.489 62.300 0.018 0.000 1.036 286 V CB -0.570 31.290 31.823 0.060 0.000 0.664 286 V HN 0.431 nan 8.190 nan 0.000 0.453 287 M N -0.217 119.448 119.600 0.108 0.000 2.629 287 M HA -0.070 4.410 4.480 0.000 0.000 0.257 287 M C 1.878 178.242 176.300 0.107 0.000 1.071 287 M CA 1.140 56.549 55.300 0.183 0.000 1.077 287 M CB -1.013 31.646 32.600 0.100 0.000 1.423 287 M HN 0.281 nan 8.290 nan 0.000 0.508 288 K N 0.306 120.711 120.400 0.008 0.000 2.217 288 K HA -0.053 4.267 4.320 0.000 0.000 0.202 288 K C 1.473 178.030 176.600 -0.073 0.000 1.051 288 K CA 0.757 57.026 56.287 -0.031 0.000 0.952 288 K CB -0.095 32.373 32.500 -0.052 0.000 0.736 288 K HN 0.340 nan 8.250 nan 0.000 0.453 289 E N -0.199 119.890 120.200 -0.185 0.000 2.511 289 E HA 0.058 4.408 4.350 0.000 0.000 0.196 289 E C 0.014 176.275 176.600 -0.565 0.000 1.066 289 E CA 0.296 56.440 56.400 -0.428 0.000 0.871 289 E CB 0.003 29.287 29.700 -0.693 0.000 0.863 289 E HN 0.082 nan 8.360 nan 0.000 0.520 290 F N 0.000 119.963 119.950 0.022 0.000 2.286 290 F HA 0.000 4.527 4.527 0.000 0.000 0.279 290 F CA 0.000 58.022 58.000 0.036 0.000 1.383 290 F CB 0.000 39.016 39.000 0.027 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574