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 1u5c_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGXGVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTXXXXXX XRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.593 177.584 0.016 0.000 1.274 18 A CA 0.000 52.046 52.037 0.014 0.000 0.836 18 A CB 0.000 19.009 19.000 0.015 0.000 0.831 19 P HA -0.145 nan 4.420 nan 0.000 0.220 19 P C 0.382 177.692 177.300 0.017 0.000 1.142 19 P CA 1.091 64.199 63.100 0.014 0.000 0.801 19 P CB -0.029 31.675 31.700 0.008 0.000 0.764 20 K N 0.529 120.939 120.400 0.018 0.000 2.511 20 K HA 0.094 4.415 4.320 0.002 0.000 0.277 20 K C 0.227 176.844 176.600 0.029 0.000 1.025 20 K CA -0.207 56.093 56.287 0.021 0.000 1.112 20 K CB 0.011 32.523 32.500 0.021 0.000 0.859 20 K HN 0.068 nan 8.250 nan 0.000 0.485 21 A N 4.517 127.358 122.820 0.036 0.000 2.462 21 A HA 0.071 4.392 4.320 0.002 0.000 0.243 21 A C -0.205 177.407 177.584 0.047 0.000 1.076 21 A CA -0.045 52.023 52.037 0.052 0.000 0.773 21 A CB 0.295 19.337 19.000 0.070 0.000 1.010 21 A HN 0.763 nan 8.150 nan 0.000 0.493 22 K N 2.538 122.968 120.400 0.050 0.000 2.253 22 K HA 0.549 4.870 4.320 0.002 0.000 0.277 22 K C -1.332 175.293 176.600 0.043 0.000 1.053 22 K CA -0.159 56.151 56.287 0.039 0.000 0.892 22 K CB 0.330 32.849 32.500 0.031 0.000 1.102 22 K HN 0.619 nan 8.250 nan 0.000 0.469 23 I N 5.193 125.785 120.570 0.036 0.000 2.355 23 I HA 0.224 4.395 4.170 0.002 0.000 0.288 23 I C -0.789 175.342 176.117 0.023 0.000 0.999 23 I CA -1.126 60.196 61.300 0.037 0.000 1.163 23 I CB 1.829 39.854 38.000 0.041 0.000 1.316 23 I HN 0.264 nan 8.210 nan 0.000 0.454 24 V N 7.349 127.274 119.914 0.017 0.000 2.435 24 V HA 0.398 4.519 4.120 0.002 0.000 0.290 24 V C 0.061 176.167 176.094 0.020 0.000 1.030 24 V CA -0.609 61.699 62.300 0.013 0.000 0.881 24 V CB 1.847 33.665 31.823 -0.007 0.000 0.983 24 V HN 0.476 nan 8.190 nan 0.000 0.445 25 L N 5.271 126.514 121.223 0.034 0.000 2.283 25 L HA 0.421 4.762 4.340 0.002 0.000 0.281 25 L C -0.293 176.632 176.870 0.091 0.000 1.033 25 L CA -0.582 54.280 54.840 0.037 0.000 0.848 25 L CB 1.349 43.416 42.059 0.013 0.000 1.226 25 L HN 0.384 nan 8.230 nan 0.000 0.429 26 V N 3.226 123.203 119.914 0.104 0.000 2.287 26 V HA 0.533 4.654 4.120 0.002 0.000 0.246 26 V C 0.809 176.981 176.094 0.129 0.000 1.165 26 V CA -0.095 62.337 62.300 0.219 0.000 1.088 26 V CB -0.074 31.839 31.823 0.151 0.000 1.242 26 V HN 0.997 nan 8.190 nan 0.000 0.497 27 G N 3.210 112.052 108.800 0.070 0.000 3.162 27 G HA2 -0.011 3.950 3.960 0.002 0.000 0.599 27 G HA3 -0.011 3.950 3.960 0.002 0.000 0.599 27 G C -0.260 174.600 174.900 -0.066 0.000 1.335 27 G CA -0.416 44.660 45.100 -0.039 0.000 1.091 27 G HN 0.475 nan 8.290 nan 0.000 0.570 28 S N 1.152 116.780 115.700 -0.120 0.000 2.661 28 S HA 0.550 5.021 4.470 0.002 0.000 0.245 28 S C 1.339 175.862 174.600 -0.128 0.000 1.117 28 S CA 0.250 58.377 58.200 -0.122 0.000 1.091 28 S CB 0.752 63.858 63.200 -0.158 0.000 0.887 28 S HN 1.292 nan 8.310 nan 0.000 0.491 29 G N 1.590 110.317 108.800 -0.123 0.000 2.928 29 G HA2 0.303 4.264 3.960 0.002 0.000 0.163 29 G HA3 0.303 4.264 3.960 0.002 0.000 0.163 29 G C 1.024 175.822 174.900 -0.170 0.000 1.573 29 G CA -0.160 44.857 45.100 -0.138 0.000 1.084 29 G HN 0.172 nan 8.290 nan 0.000 0.569 30 M N -0.186 119.274 119.600 -0.234 0.000 2.064 30 M HA 0.109 4.590 4.480 0.002 0.000 0.260 30 M C 2.683 178.841 176.300 -0.238 0.000 1.073 30 M CA 1.026 56.067 55.300 -0.431 0.000 1.124 30 M CB -1.482 30.642 32.600 -0.793 0.000 1.326 30 M HN 0.395 nan 8.290 nan 0.000 0.410 31 I N -0.183 120.335 120.570 -0.087 0.000 2.151 31 I HA -0.186 3.985 4.170 0.002 0.000 0.243 31 I C 1.685 177.794 176.117 -0.013 0.000 1.080 31 I CA 0.773 62.083 61.300 0.017 0.000 1.339 31 I CB -1.296 36.723 38.000 0.030 0.000 1.039 31 I HN 0.311 nan 8.210 nan 0.000 0.409 35 V N 2.274 122.195 119.914 0.012 0.000 2.358 35 V HA -0.107 4.014 4.120 0.002 0.000 0.246 35 V C 2.833 178.943 176.094 0.027 0.000 1.047 35 V CA 2.425 64.754 62.300 0.047 0.000 1.035 35 V CB -0.632 31.256 31.823 0.108 0.000 0.658 35 V HN 0.368 nan 8.190 nan 0.000 0.452 36 M N 0.098 119.709 119.600 0.019 0.000 2.086 36 M HA -0.159 4.322 4.480 0.002 0.000 0.261 36 M C 2.471 178.776 176.300 0.009 0.000 1.067 36 M CA 2.190 57.499 55.300 0.015 0.000 1.116 36 M CB -0.658 31.949 32.600 0.012 0.000 1.348 36 M HN 0.397 nan 8.290 nan 0.000 0.407 37 A N 0.233 123.052 122.820 -0.002 0.000 1.873 37 A HA -0.208 4.113 4.320 0.002 0.000 0.218 37 A C 2.193 179.775 177.584 -0.003 0.000 1.193 37 A CA 2.560 54.592 52.037 -0.008 0.000 0.629 37 A CB -1.399 17.587 19.000 -0.024 0.000 0.826 37 A HN 0.507 nan 8.150 nan 0.000 0.447 38 T N 0.542 115.096 114.554 -0.001 0.000 2.665 38 T HA -0.155 4.196 4.350 0.002 0.000 0.268 38 T C 1.811 176.519 174.700 0.012 0.000 1.035 38 T CA 1.623 63.726 62.100 0.006 0.000 1.151 38 T CB -0.425 68.451 68.868 0.013 0.000 0.862 38 T HN 0.373 nan 8.240 nan 0.000 0.438 39 L N -0.066 121.166 121.223 0.015 0.000 2.093 39 L HA 0.018 4.359 4.340 0.002 0.000 0.208 39 L C 2.513 179.394 176.870 0.019 0.000 1.085 39 L CA 1.056 55.906 54.840 0.018 0.000 0.755 39 L CB -0.552 41.517 42.059 0.017 0.000 0.904 39 L HN 0.269 nan 8.230 nan 0.000 0.435 40 I N -0.689 119.892 120.570 0.018 0.000 2.226 40 I HA -0.273 3.898 4.170 0.002 0.000 0.245 40 I C 2.444 178.573 176.117 0.021 0.000 1.100 40 I CA 1.112 62.425 61.300 0.021 0.000 1.374 40 I CB -0.213 37.799 38.000 0.020 0.000 1.057 40 I HN 0.015 nan 8.210 nan 0.000 0.413 41 V N 0.111 120.036 119.914 0.017 0.000 2.295 41 V HA -0.273 3.848 4.120 0.002 0.000 0.246 41 V C 2.476 178.586 176.094 0.027 0.000 1.049 41 V CA 1.558 63.869 62.300 0.019 0.000 1.024 41 V CB -0.751 31.078 31.823 0.012 0.000 0.648 41 V HN 0.437 nan 8.190 nan 0.000 0.447 42 Q N 0.449 120.264 119.800 0.026 0.000 2.152 42 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 42 Q C 1.870 177.893 176.000 0.037 0.000 0.985 42 Q CA 1.638 57.461 55.803 0.033 0.000 0.863 42 Q CB -0.258 28.497 28.738 0.028 0.000 0.904 42 Q HN 0.642 nan 8.270 nan 0.000 0.422 43 K N -0.065 120.354 120.400 0.031 0.000 2.414 43 K HA 0.084 4.405 4.320 0.002 0.000 0.204 43 K C 0.041 176.658 176.600 0.029 0.000 1.026 43 K CA -0.177 56.127 56.287 0.028 0.000 1.108 43 K CB 0.362 32.875 32.500 0.023 0.000 0.855 43 K HN 0.030 nan 8.250 nan 0.000 0.517 44 N N 1.249 119.969 118.700 0.032 0.000 2.716 44 N HA -0.200 4.541 4.740 0.002 0.000 0.250 44 N C 0.316 175.842 175.510 0.026 0.000 1.033 44 N CA 0.139 53.208 53.050 0.031 0.000 0.727 44 N CB -0.770 37.739 38.487 0.037 0.000 0.950 44 N HN 0.119 nan 8.380 nan 0.000 0.541 45 L N -1.371 119.868 121.223 0.027 0.000 2.156 45 L HA 0.282 4.623 4.340 0.002 0.000 0.208 45 L C 1.680 178.569 176.870 0.032 0.000 1.095 45 L CA 1.928 56.785 54.840 0.029 0.000 0.770 45 L CB -0.650 41.429 42.059 0.034 0.000 0.914 45 L HN 0.546 nan 8.230 nan 0.000 0.439 46 G N -2.804 106.014 108.800 0.031 0.000 2.322 46 G HA2 0.193 4.154 3.960 0.002 0.000 0.295 46 G HA3 0.193 4.154 3.960 0.002 0.000 0.295 46 G C -1.548 173.367 174.900 0.026 0.000 1.369 46 G CA -0.783 44.335 45.100 0.031 0.000 0.821 46 G HN -0.161 nan 8.290 nan 0.000 0.536 50 V N 5.056 124.972 119.914 0.003 0.000 2.378 50 V HA 0.468 4.589 4.120 0.002 0.000 0.288 50 V C -0.127 175.967 176.094 0.001 0.000 1.016 50 V CA -0.445 61.856 62.300 0.001 0.000 0.840 50 V CB 1.660 33.491 31.823 0.014 0.000 0.994 50 V HN 0.688 nan 8.190 nan 0.000 0.431 51 L N 6.051 127.252 121.223 -0.037 0.000 2.356 51 L HA 0.351 4.692 4.340 0.002 0.000 0.282 51 L C -0.209 176.618 176.870 -0.072 0.000 1.132 51 L CA -0.023 54.781 54.840 -0.059 0.000 0.923 51 L CB -0.083 41.913 42.059 -0.106 0.000 1.278 51 L HN 0.564 nan 8.230 nan 0.000 0.436 52 F N 3.758 123.617 119.950 -0.151 0.000 2.412 52 F HA 0.380 4.908 4.527 0.001 0.000 0.348 52 F C 0.223 175.910 175.800 -0.188 0.000 1.102 52 F CA 0.097 57.986 58.000 -0.186 0.000 1.196 52 F CB 0.575 39.473 39.000 -0.171 0.000 1.144 52 F HN 0.395 nan 8.300 nan 0.000 0.541 53 D N 4.103 123.753 120.400 -1.250 0.000 2.622 53 D HA 0.185 4.826 4.640 0.002 0.000 0.255 53 D C 0.438 176.048 176.300 -1.150 0.000 1.246 53 D CA -0.330 53.061 54.000 -1.016 0.000 0.795 53 D CB 1.780 42.286 40.800 -0.490 0.000 1.369 53 D HN 0.550 nan 8.370 nan 0.000 0.425 54 I N -0.933 119.216 120.570 -0.701 0.000 3.226 54 I HA 0.151 4.322 4.170 0.002 0.000 0.277 54 I C 0.582 176.534 176.117 -0.275 0.000 1.243 54 I CA 0.020 61.055 61.300 -0.442 0.000 1.459 54 I CB -0.005 37.852 38.000 -0.239 0.000 1.093 54 I HN -0.025 nan 8.210 nan 0.000 0.453 55 V N 3.794 123.556 119.914 -0.252 0.000 2.529 55 V HA 0.077 4.198 4.120 0.002 0.000 0.292 55 V C 0.605 176.603 176.094 -0.159 0.000 1.028 55 V CA -0.165 62.036 62.300 -0.164 0.000 1.074 55 V CB -0.252 31.488 31.823 -0.138 0.000 0.958 55 V HN 0.193 nan 8.190 nan 0.000 0.481 56 K N 4.663 125.004 120.400 -0.097 0.000 2.326 56 K HA 0.214 4.535 4.320 0.002 0.000 0.275 56 K C 0.970 177.557 176.600 -0.022 0.000 1.018 56 K CA 0.119 56.372 56.287 -0.056 0.000 0.962 56 K CB 0.224 32.705 32.500 -0.032 0.000 0.953 56 K HN 0.788 nan 8.250 nan 0.000 0.475 57 N N 0.183 118.922 118.700 0.065 0.000 1.771 57 N HA -0.306 4.435 4.740 0.002 0.000 0.215 57 N C 1.248 176.796 175.510 0.064 0.000 0.901 57 N CA 1.949 55.081 53.050 0.135 0.000 4.070 57 N CB -1.105 37.407 38.487 0.040 0.000 0.698 57 N HN 0.670 nan 8.380 nan 0.000 0.274 58 M N 1.818 121.404 119.600 -0.024 0.000 2.147 58 M HA -0.155 4.326 4.480 0.002 0.000 0.253 58 M C -1.102 175.144 176.300 -0.090 0.000 1.075 58 M CA 3.013 58.279 55.300 -0.057 0.000 1.085 58 M CB -1.864 30.686 32.600 -0.084 0.000 1.305 58 M HN 0.169 nan 8.290 nan 0.000 0.409 59 P HA -0.180 nan 4.420 nan 0.000 0.216 59 P C 1.352 178.520 177.300 -0.219 0.000 1.153 59 P CA 1.741 64.700 63.100 -0.235 0.000 0.858 59 P CB -0.776 30.708 31.700 -0.361 0.000 0.789 60 H N -0.560 118.463 119.070 -0.078 0.000 2.353 60 H HA -0.050 4.507 4.556 0.002 0.000 0.300 60 H C 2.299 177.590 175.328 -0.063 0.000 1.090 60 H CA 1.830 57.841 56.048 -0.062 0.000 1.327 60 H CB -1.126 28.604 29.762 -0.053 0.000 1.383 60 H HN 0.185 nan 8.280 nan 0.000 0.508 61 G N 1.289 110.122 108.800 0.055 0.000 2.480 61 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 61 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 61 G C 1.785 176.664 174.900 -0.036 0.000 1.200 61 G CA 0.711 45.813 45.100 0.004 0.000 0.782 61 G HN 0.320 nan 8.290 nan 0.000 0.554 62 K N 0.594 120.960 120.400 -0.057 0.000 2.103 62 K HA -0.047 4.274 4.320 0.002 0.000 0.207 62 K C 2.924 179.472 176.600 -0.086 0.000 1.048 62 K CA 1.062 57.306 56.287 -0.072 0.000 0.930 62 K CB -0.242 32.209 32.500 -0.083 0.000 0.716 62 K HN 0.289 nan 8.250 nan 0.000 0.444 63 A N 1.247 124.016 122.820 -0.086 0.000 1.898 63 A HA -0.148 4.173 4.320 0.002 0.000 0.216 63 A C 2.061 179.566 177.584 -0.132 0.000 1.181 63 A CA 1.022 53.005 52.037 -0.090 0.000 0.620 63 A CB -0.449 18.509 19.000 -0.071 0.000 0.819 63 A HN 0.170 nan 8.150 nan 0.000 0.442 64 L N 0.443 121.588 121.223 -0.129 0.000 1.989 64 L HA -0.184 4.157 4.340 0.002 0.000 0.211 64 L C 2.090 178.640 176.870 -0.533 0.000 1.071 64 L CA 2.707 57.410 54.840 -0.229 0.000 0.749 64 L CB -0.795 41.212 42.059 -0.087 0.000 0.890 64 L HN 0.503 nan 8.230 nan 0.000 0.431 65 D N -1.840 118.382 120.400 -0.296 0.000 2.123 65 D HA -0.185 4.456 4.640 0.002 0.000 0.196 65 D C 1.899 178.057 176.300 -0.237 0.000 0.992 65 D CA 1.769 55.636 54.000 -0.221 0.000 0.833 65 D CB 0.050 40.810 40.800 -0.067 0.000 0.954 65 D HN 0.373 nan 8.370 nan 0.000 0.455 66 T N -0.900 113.539 114.554 -0.191 0.000 2.812 66 T HA -0.133 4.218 4.350 0.002 0.000 0.264 66 T C 2.062 176.680 174.700 -0.135 0.000 1.042 66 T CA 1.733 63.763 62.100 -0.117 0.000 1.140 66 T CB -0.531 68.290 68.868 -0.079 0.000 0.870 66 T HN 0.317 nan 8.240 nan 0.000 0.445 67 S N 1.875 117.448 115.700 -0.212 0.000 2.392 67 S HA -0.305 4.166 4.470 0.002 0.000 0.232 67 S C 1.682 176.257 174.600 -0.041 0.000 1.041 67 S CA 1.807 59.923 58.200 -0.139 0.000 1.026 67 S CB -1.050 62.054 63.200 -0.160 0.000 0.845 67 S HN 0.754 nan 8.310 nan 0.000 0.465 68 H N 1.605 120.669 119.070 -0.010 0.000 2.456 68 H HA -0.008 4.549 4.556 0.002 0.000 0.296 68 H C 2.630 177.943 175.328 -0.025 0.000 1.079 68 H CA 1.244 57.282 56.048 -0.017 0.000 1.322 68 H CB -0.399 29.354 29.762 -0.016 0.000 1.388 68 H HN 0.753 nan 8.280 nan 0.000 0.538 69 T N -1.162 113.441 114.554 0.082 0.000 3.051 69 T HA -0.120 4.231 4.350 0.002 0.000 0.269 69 T C 1.751 176.458 174.700 0.013 0.000 1.127 69 T CA 0.702 62.823 62.100 0.036 0.000 1.107 69 T CB -0.124 68.757 68.868 0.020 0.000 0.898 69 T HN 0.319 nan 8.240 nan 0.000 0.517 70 N N 1.309 120.020 118.700 0.019 0.000 2.094 70 N HA -0.095 4.646 4.740 0.002 0.000 0.191 70 N C 1.874 177.365 175.510 -0.030 0.000 1.023 70 N CA 1.382 54.436 53.050 0.006 0.000 0.857 70 N CB -0.481 38.016 38.487 0.017 0.000 1.013 70 N HN 0.354 nan 8.380 nan 0.000 0.426 71 V N 1.512 121.400 119.914 -0.042 0.000 2.233 71 V HA -0.195 3.926 4.120 0.002 0.000 0.247 71 V C 1.723 177.694 176.094 -0.205 0.000 1.050 71 V CA 1.354 63.587 62.300 -0.112 0.000 1.010 71 V CB -0.436 31.341 31.823 -0.078 0.000 0.637 71 V HN 0.220 nan 8.190 nan 0.000 0.444 72 M N -0.269 119.252 119.600 -0.131 0.000 2.858 72 M HA -0.035 4.446 4.480 0.002 0.000 0.208 72 M C -0.277 175.936 176.300 -0.146 0.000 1.013 72 M CA 1.277 56.493 55.300 -0.140 0.000 1.074 72 M CB -1.029 31.541 32.600 -0.051 0.000 1.704 72 M HN 0.435 nan 8.290 nan 0.000 0.520 73 Y N -2.769 117.539 120.300 0.014 0.000 3.023 73 Y HA 0.326 4.877 4.550 0.002 0.000 0.233 73 Y C 0.285 176.193 175.900 0.012 0.000 0.994 73 Y CA -0.668 57.439 58.100 0.012 0.000 1.141 73 Y CB 0.216 38.682 38.460 0.009 0.000 1.242 73 Y HN -0.085 nan 8.280 nan 0.000 0.667 74 S N 0.834 116.589 115.700 0.090 0.000 2.664 74 S HA 0.439 4.910 4.470 0.002 0.000 0.304 74 S C -0.421 174.206 174.600 0.045 0.000 1.099 74 S CA -0.710 57.530 58.200 0.067 0.000 1.003 74 S CB 1.367 64.595 63.200 0.048 0.000 1.092 74 S HN 0.353 nan 8.310 nan 0.000 0.525 75 N N 1.103 119.827 118.700 0.040 0.000 2.752 75 N HA 0.313 5.054 4.740 0.002 0.000 0.260 75 N C -1.844 173.681 175.510 0.025 0.000 1.562 75 N CA -0.196 52.872 53.050 0.030 0.000 0.788 75 N CB 0.105 38.610 38.487 0.031 0.000 1.192 75 N HN 0.462 nan 8.380 nan 0.000 0.503 76 C N 1.877 121.190 119.300 0.022 0.000 2.281 76 C HA 0.446 4.907 4.460 0.002 0.000 0.323 76 C C 0.488 175.486 174.990 0.013 0.000 1.270 76 C CA -1.126 57.903 59.018 0.018 0.000 1.559 76 C CB 0.137 27.887 27.740 0.018 0.000 2.239 76 C HN 0.395 nan 8.230 nan 0.000 0.488 77 K N 1.751 122.158 120.400 0.013 0.000 2.448 77 K HA 0.393 4.714 4.320 0.002 0.000 0.278 77 K C -0.619 175.982 176.600 0.002 0.000 1.009 77 K CA 0.167 56.459 56.287 0.009 0.000 0.995 77 K CB 0.542 33.050 32.500 0.013 0.000 0.917 77 K HN 0.486 nan 8.250 nan 0.000 0.481 78 V N 2.909 122.818 119.914 -0.009 0.000 2.482 78 V HA 0.218 4.339 4.120 0.002 0.000 0.295 78 V C -0.745 175.337 176.094 -0.021 0.000 1.026 78 V CA -0.694 61.594 62.300 -0.021 0.000 0.856 78 V CB 1.544 33.343 31.823 -0.039 0.000 1.001 78 V HN 0.881 nan 8.190 nan 0.000 0.424 79 S N 2.687 118.378 115.700 -0.015 0.000 2.634 79 S HA 0.912 5.383 4.470 0.002 0.000 0.296 79 S C 0.159 174.728 174.600 -0.052 0.000 1.104 79 S CA -0.551 57.649 58.200 -0.001 0.000 0.920 79 S CB 2.111 65.327 63.200 0.026 0.000 1.111 79 S HN 0.940 nan 8.310 nan 0.000 0.493 80 G N -0.181 108.563 108.800 -0.093 0.000 2.511 80 G HA2 0.698 4.659 3.960 0.002 0.000 0.316 80 G HA3 0.698 4.659 3.960 0.002 0.000 0.316 80 G C -0.543 174.108 174.900 -0.414 0.000 1.210 80 G CA -0.540 44.309 45.100 -0.417 0.000 0.969 80 G HN 0.870 nan 8.290 nan 0.000 0.492 84 T N -0.217 114.472 114.554 0.226 0.000 2.864 84 T HA 0.214 4.565 4.350 0.002 0.000 0.299 84 T C 0.448 175.102 174.700 -0.076 0.000 1.011 84 T CA -0.378 61.779 62.100 0.095 0.000 0.975 84 T CB 0.907 69.807 68.868 0.055 0.000 0.962 84 T HN 0.112 nan 8.240 nan 0.000 0.448 85 Y N 1.589 121.732 120.300 -0.262 0.000 2.241 85 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 85 Y C 1.884 177.490 175.900 -0.490 0.000 1.166 85 Y CA 1.184 58.845 58.100 -0.731 0.000 1.203 85 Y CB -0.003 37.790 38.460 -1.111 0.000 0.977 85 Y HN 0.613 nan 8.280 nan 0.000 0.529 86 D N -0.571 119.757 120.400 -0.120 0.000 2.371 86 D HA -0.118 4.523 4.640 0.002 0.000 0.221 86 D C 1.054 177.317 176.300 -0.061 0.000 0.986 86 D CA 0.797 54.758 54.000 -0.066 0.000 0.899 86 D CB -0.269 40.520 40.800 -0.017 0.000 0.902 86 D HN 0.291 nan 8.370 nan 0.000 0.530 87 D N -0.063 120.287 120.400 -0.082 0.000 2.392 87 D HA -0.048 4.593 4.640 0.002 0.000 0.228 87 D C 1.702 177.959 176.300 -0.072 0.000 1.003 87 D CA 0.212 54.179 54.000 -0.054 0.000 0.917 87 D CB 0.051 40.839 40.800 -0.020 0.000 0.890 87 D HN 0.321 nan 8.370 nan 0.000 0.532 88 L N 0.386 121.546 121.223 -0.105 0.000 2.395 88 L HA 0.056 4.397 4.340 0.002 0.000 0.218 88 L C 1.083 177.932 176.870 -0.035 0.000 1.130 88 L CA -0.113 54.678 54.840 -0.082 0.000 0.826 88 L CB -0.136 41.867 42.059 -0.094 0.000 0.941 88 L HN -0.100 nan 8.230 nan 0.000 0.451 89 A N 0.129 122.934 122.820 -0.024 0.000 2.566 89 A HA 0.308 4.630 4.320 0.002 0.000 0.245 89 A C 1.490 179.075 177.584 0.003 0.000 1.056 89 A CA 0.679 52.713 52.037 -0.006 0.000 0.757 89 A CB -0.495 18.504 19.000 -0.002 0.000 0.979 89 A HN 0.603 nan 8.150 nan 0.000 0.508 90 G N 1.145 109.952 108.800 0.010 0.000 2.189 90 G HA2 0.093 4.054 3.960 0.002 0.000 0.267 90 G HA3 0.093 4.054 3.960 0.002 0.000 0.267 90 G C 0.665 175.580 174.900 0.025 0.000 0.975 90 G CA 0.613 45.724 45.100 0.019 0.000 0.644 90 G HN 2.318 nan 8.290 nan 0.000 0.537 91 A N 0.081 122.912 122.820 0.017 0.000 2.546 91 A HA 0.468 4.789 4.320 0.002 0.000 0.243 91 A C 1.246 178.856 177.584 0.044 0.000 1.063 91 A CA 1.010 53.061 52.037 0.023 0.000 0.757 91 A CB 0.270 19.273 19.000 0.005 0.000 0.991 91 A HN 0.297 nan 8.150 nan 0.000 0.503 92 D N 0.939 121.378 120.400 0.066 0.000 2.201 92 D HA 0.073 4.714 4.640 0.002 0.000 0.209 92 D C 0.147 176.511 176.300 0.107 0.000 0.961 92 D CA 1.315 55.382 54.000 0.112 0.000 0.861 92 D CB 0.275 41.161 40.800 0.143 0.000 0.997 92 D HN 0.296 nan 8.370 nan 0.000 0.486 93 V N 1.392 121.352 119.914 0.077 0.000 2.680 93 V HA 0.379 4.500 4.120 0.002 0.000 0.309 93 V C -0.152 175.951 176.094 0.015 0.000 1.052 93 V CA -0.741 61.585 62.300 0.044 0.000 0.908 93 V CB 2.749 34.622 31.823 0.083 0.000 1.001 93 V HN -0.229 nan 8.190 nan 0.000 0.431 94 V N 5.440 125.340 119.914 -0.022 0.000 2.588 94 V HA 0.584 4.705 4.120 0.002 0.000 0.304 94 V C -0.615 175.452 176.094 -0.045 0.000 1.042 94 V CA -0.421 61.860 62.300 -0.032 0.000 0.877 94 V CB 2.018 33.812 31.823 -0.048 0.000 0.996 94 V HN 0.711 nan 8.190 nan 0.000 0.425 95 I N 4.536 125.094 120.570 -0.021 0.000 2.439 95 I HA 0.419 4.590 4.170 0.002 0.000 0.283 95 I C -0.753 175.355 176.117 -0.014 0.000 1.023 95 I CA -0.754 60.532 61.300 -0.023 0.000 1.100 95 I CB 2.083 40.081 38.000 -0.003 0.000 1.238 95 I HN 0.288 nan 8.210 nan 0.000 0.445 96 V N 4.913 124.809 119.914 -0.029 0.000 2.333 96 V HA 0.243 4.364 4.120 0.002 0.000 0.274 96 V C 0.987 177.068 176.094 -0.022 0.000 1.028 96 V CA -0.182 62.109 62.300 -0.015 0.000 0.851 96 V CB 0.928 32.736 31.823 -0.024 0.000 1.000 96 V HN 0.916 nan 8.190 nan 0.000 0.456 97 T N 0.832 115.377 114.554 -0.015 0.000 3.003 97 T HA 0.374 4.725 4.350 0.002 0.000 0.261 97 T C 0.839 175.514 174.700 -0.041 0.000 1.003 97 T CA 0.449 62.533 62.100 -0.026 0.000 0.917 97 T CB 0.416 69.269 68.868 -0.026 0.000 1.084 97 T HN 0.780 nan 8.240 nan 0.000 0.522 98 A N 0.803 123.603 122.820 -0.033 0.000 2.561 98 A HA 0.595 4.916 4.320 0.002 0.000 0.234 98 A C 1.050 178.565 177.584 -0.116 0.000 1.055 98 A CA 0.626 52.622 52.037 -0.069 0.000 0.756 98 A CB -0.830 18.163 19.000 -0.011 0.000 0.986 98 A HN 1.550 nan 8.150 nan 0.000 0.505 99 G N 0.106 108.770 108.800 -0.226 0.000 2.369 99 G HA2 0.347 4.308 3.960 0.002 0.000 0.307 99 G HA3 0.347 4.308 3.960 0.002 0.000 0.307 99 G C -0.398 174.276 174.900 -0.377 0.000 1.327 99 G CA -0.431 44.479 45.100 -0.317 0.000 0.963 99 G HN 0.620 nan 8.290 nan 0.000 0.590 100 F N 0.586 120.537 119.950 0.002 0.000 2.513 100 F HA 0.798 5.326 4.527 0.002 0.000 0.184 100 F C 1.563 177.362 175.800 -0.002 0.000 0.900 100 F CA 0.716 58.714 58.000 -0.003 0.000 1.005 100 F CB 0.560 39.559 39.000 -0.003 0.000 2.250 100 F HN 0.834 nan 8.300 nan 0.000 0.682 110 D N 0.542 120.934 120.400 -0.013 0.000 2.363 110 D HA -0.028 4.613 4.640 0.002 0.000 0.226 110 D C 0.564 176.854 176.300 -0.017 0.000 1.020 110 D CA 0.743 54.733 54.000 -0.016 0.000 0.892 110 D CB 0.296 41.083 40.800 -0.021 0.000 0.900 110 D HN 0.323 nan 8.370 nan 0.000 0.531 111 D N 0.028 120.419 120.400 -0.015 0.000 2.194 111 D HA -0.011 4.630 4.640 0.002 0.000 0.204 111 D C 2.064 178.359 176.300 -0.008 0.000 0.964 111 D CA 0.304 54.294 54.000 -0.017 0.000 0.846 111 D CB 0.206 40.990 40.800 -0.027 0.000 0.962 111 D HN 0.276 nan 8.370 nan 0.000 0.490 112 L N 0.500 121.728 121.223 0.007 0.000 2.552 112 L HA 0.015 4.356 4.340 0.002 0.000 0.227 112 L C 2.257 179.165 176.870 0.063 0.000 1.146 112 L CA 0.007 54.878 54.840 0.051 0.000 0.858 112 L CB -0.081 42.029 42.059 0.086 0.000 0.969 112 L HN -0.008 nan 8.230 nan 0.000 0.451 113 L N 0.369 121.604 121.223 0.020 0.000 1.994 113 L HA -0.125 4.216 4.340 0.002 0.000 0.208 113 L C -0.219 176.648 176.870 -0.004 0.000 1.071 113 L CA 1.359 56.200 54.840 0.001 0.000 0.745 113 L CB -1.731 40.308 42.059 -0.033 0.000 0.892 113 L HN 0.230 nan 8.230 nan 0.000 0.431 114 P HA -0.127 nan 4.420 nan 0.000 0.230 114 P C 1.553 178.878 177.300 0.043 0.000 1.158 114 P CA 1.067 64.157 63.100 -0.016 0.000 0.769 114 P CB 0.193 31.883 31.700 -0.017 0.000 0.807 115 L N -0.657 120.607 121.223 0.068 0.000 2.200 115 L HA 0.134 4.475 4.340 0.002 0.000 0.200 115 L C 2.011 178.963 176.870 0.135 0.000 1.072 115 L CA 1.343 56.260 54.840 0.128 0.000 0.787 115 L CB -0.856 41.310 42.059 0.180 0.000 0.957 115 L HN -0.182 nan 8.230 nan 0.000 0.459 116 N N -0.080 118.690 118.700 0.117 0.000 2.309 116 N HA -0.191 4.550 4.740 0.002 0.000 0.182 116 N C 1.544 177.071 175.510 0.029 0.000 1.018 116 N CA 1.116 54.199 53.050 0.055 0.000 0.876 116 N CB -0.389 38.126 38.487 0.046 0.000 0.972 116 N HN 0.377 nan 8.380 nan 0.000 0.434 117 N N 1.450 120.169 118.700 0.032 0.000 2.120 117 N HA -0.112 4.629 4.740 0.002 0.000 0.188 117 N C 1.399 176.925 175.510 0.027 0.000 1.024 117 N CA 1.334 54.402 53.050 0.031 0.000 0.852 117 N CB 0.036 38.539 38.487 0.026 0.000 1.003 117 N HN 0.115 nan 8.380 nan 0.000 0.424 118 K N -0.315 120.103 120.400 0.030 0.000 2.209 118 K HA -0.004 4.317 4.320 0.002 0.000 0.204 118 K C 1.845 178.445 176.600 0.000 0.000 1.048 118 K CA 0.965 57.258 56.287 0.010 0.000 0.940 118 K CB -0.048 32.474 32.500 0.037 0.000 0.729 118 K HN 0.340 nan 8.250 nan 0.000 0.451 119 I N 0.394 120.973 120.570 0.015 0.000 2.333 119 I HA -0.224 3.947 4.170 0.002 0.000 0.246 119 I C 2.175 178.298 176.117 0.010 0.000 1.106 119 I CA 0.656 61.965 61.300 0.014 0.000 1.411 119 I CB -0.115 37.875 38.000 -0.017 0.000 1.082 119 I HN 0.147 nan 8.210 nan 0.000 0.420 120 M N 0.324 119.927 119.600 0.006 0.000 2.117 120 M HA -0.163 4.318 4.480 0.002 0.000 0.262 120 M C 2.430 178.732 176.300 0.004 0.000 1.065 120 M CA 1.860 57.167 55.300 0.011 0.000 1.114 120 M CB -0.904 31.711 32.600 0.025 0.000 1.361 120 M HN 0.205 nan 8.290 nan 0.000 0.408 121 I N -0.305 120.245 120.570 -0.035 0.000 2.226 121 I HA -0.296 3.875 4.170 0.002 0.000 0.245 121 I C 2.482 178.474 176.117 -0.207 0.000 1.100 121 I CA 1.316 62.498 61.300 -0.197 0.000 1.374 121 I CB -0.337 37.463 38.000 -0.333 0.000 1.057 121 I HN 0.392 nan 8.210 nan 0.000 0.413 122 E N 1.051 121.155 120.200 -0.160 0.000 2.072 122 E HA -0.199 4.152 4.350 0.002 0.000 0.191 122 E C 2.296 178.733 176.600 -0.272 0.000 0.985 122 E CA 1.099 57.361 56.400 -0.230 0.000 0.801 122 E CB 0.067 29.692 29.700 -0.126 0.000 0.750 122 E HN 0.445 nan 8.360 nan 0.000 0.452 123 I N 0.170 120.677 120.570 -0.105 0.000 2.252 123 I HA -0.147 4.024 4.170 0.002 0.000 0.245 123 I C 2.495 178.564 176.117 -0.080 0.000 1.102 123 I CA 1.073 62.350 61.300 -0.038 0.000 1.385 123 I CB -0.428 37.603 38.000 0.052 0.000 1.064 123 I HN 0.200 nan 8.210 nan 0.000 0.414 124 G N 0.539 109.294 108.800 -0.074 0.000 2.442 124 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 124 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 124 G C 1.741 176.574 174.900 -0.112 0.000 1.141 124 G CA 0.844 45.911 45.100 -0.055 0.000 0.763 124 G HN 0.495 nan 8.290 nan 0.000 0.554 125 G N 0.201 108.872 108.800 -0.215 0.000 2.476 125 G HA2 -0.266 3.695 3.960 0.002 0.000 0.218 125 G HA3 -0.266 3.695 3.960 0.002 0.000 0.218 125 G C 1.542 176.247 174.900 -0.324 0.000 1.164 125 G CA 1.295 46.207 45.100 -0.313 0.000 0.768 125 G HN 0.618 nan 8.290 nan 0.000 0.560 126 H N -0.355 118.587 119.070 -0.213 0.000 2.428 126 H HA 0.170 4.727 4.556 0.002 0.000 0.296 126 H C 2.556 177.811 175.328 -0.121 0.000 1.062 126 H CA 0.616 56.545 56.048 -0.197 0.000 1.350 126 H CB 0.101 29.675 29.762 -0.314 0.000 1.403 126 H HN 0.325 nan 8.280 nan 0.000 0.533 127 I N 0.640 121.208 120.570 -0.004 0.000 2.202 127 I HA -0.238 3.933 4.170 0.002 0.000 0.242 127 I C 2.476 178.581 176.117 -0.020 0.000 1.091 127 I CA 1.172 62.463 61.300 -0.015 0.000 1.368 127 I CB -0.106 37.877 38.000 -0.029 0.000 1.058 127 I HN 0.165 nan 8.210 nan 0.000 0.410 128 K N 1.008 121.385 120.400 -0.038 0.000 2.097 128 K HA -0.235 4.086 4.320 0.002 0.000 0.206 128 K C 2.124 178.709 176.600 -0.025 0.000 1.049 128 K CA 1.545 57.811 56.287 -0.034 0.000 0.933 128 K CB 0.086 32.557 32.500 -0.048 0.000 0.717 128 K HN 0.149 nan 8.250 nan 0.000 0.442 129 K N -0.036 120.348 120.400 -0.027 0.000 2.021 129 K HA -0.001 4.320 4.320 0.002 0.000 0.205 129 K C 1.725 178.328 176.600 0.006 0.000 1.047 129 K CA 1.317 57.598 56.287 -0.010 0.000 0.943 129 K CB 0.168 32.667 32.500 -0.001 0.000 0.725 129 K HN 0.162 nan 8.250 nan 0.000 0.439 130 N N -0.753 117.955 118.700 0.014 0.000 2.415 130 N HA 0.028 4.769 4.740 0.002 0.000 0.174 130 N C 0.022 175.535 175.510 0.006 0.000 1.048 130 N CA 0.680 53.736 53.050 0.011 0.000 0.895 130 N CB 0.696 39.188 38.487 0.007 0.000 1.036 130 N HN 0.267 nan 8.380 nan 0.000 0.449 131 C N -0.873 118.429 119.300 0.004 0.000 2.891 131 C HA 0.368 4.829 4.460 0.002 0.000 0.342 131 C C 0.574 175.569 174.990 0.008 0.000 1.126 131 C CA -1.460 57.563 59.018 0.008 0.000 1.322 131 C CB -0.024 27.718 27.740 0.004 0.000 1.763 131 C HN 0.337 nan 8.230 nan 0.000 0.491 132 N N 0.763 119.486 118.700 0.039 0.000 1.946 132 N HA -0.213 4.528 4.740 0.002 0.000 0.231 132 N C 0.691 176.251 175.510 0.082 0.000 1.333 132 N CA 1.220 54.309 53.050 0.064 0.000 0.824 132 N CB -0.419 38.109 38.487 0.070 0.000 1.297 132 N HN 1.188 nan 8.380 nan 0.000 0.648 133 A N 0.107 122.956 122.820 0.050 0.000 2.407 133 A HA 0.345 4.666 4.320 0.002 0.000 0.248 133 A C 0.026 177.620 177.584 0.018 0.000 1.082 133 A CA -0.353 51.709 52.037 0.040 0.000 0.785 133 A CB 0.179 19.180 19.000 0.002 0.000 1.020 133 A HN 0.253 nan 8.150 nan 0.000 0.489 134 F N 2.975 122.794 119.950 -0.218 0.000 2.427 134 F HA 0.485 5.014 4.527 0.002 0.000 0.352 134 F C -0.228 175.418 175.800 -0.256 0.000 1.100 134 F CA -0.711 57.055 58.000 -0.389 0.000 1.191 134 F CB 0.523 38.847 39.000 -1.126 0.000 1.128 134 F HN 0.316 nan 8.300 nan 0.000 0.533 135 I N 7.617 127.661 120.570 -0.877 0.000 2.474 135 I HA 0.412 4.583 4.170 0.002 0.000 0.294 135 I C -0.451 175.314 176.117 -0.586 0.000 1.005 135 I CA -0.874 60.119 61.300 -0.513 0.000 1.113 135 I CB 1.579 39.392 38.000 -0.311 0.000 1.289 135 I HN 0.480 nan 8.210 nan 0.000 0.436 136 I N 5.340 125.734 120.570 -0.294 0.000 2.447 136 I HA 0.404 4.575 4.170 0.002 0.000 0.287 136 I C -0.525 175.516 176.117 -0.128 0.000 1.023 136 I CA -0.794 60.395 61.300 -0.184 0.000 1.083 136 I CB 2.394 40.354 38.000 -0.067 0.000 1.245 136 I HN 0.147 nan 8.210 nan 0.000 0.434 137 V N 7.011 126.850 119.914 -0.126 0.000 2.472 137 V HA 0.315 4.436 4.120 0.002 0.000 0.290 137 V C 0.563 176.606 176.094 -0.085 0.000 1.037 137 V CA -0.293 61.944 62.300 -0.106 0.000 0.908 137 V CB 1.889 33.632 31.823 -0.134 0.000 0.985 137 V HN 0.625 nan 8.190 nan 0.000 0.454 138 V N 1.481 121.356 119.914 -0.066 0.000 3.090 138 V HA 0.039 4.161 4.120 0.002 0.000 0.237 138 V C 1.019 177.090 176.094 -0.038 0.000 1.209 138 V CA 0.373 62.638 62.300 -0.058 0.000 1.209 138 V CB 0.142 31.940 31.823 -0.042 0.000 0.971 138 V HN 0.919 nan 8.190 nan 0.000 0.477 139 T N 2.987 117.521 114.554 -0.034 0.000 2.830 139 T HA -0.060 4.291 4.350 0.002 0.000 0.282 139 T C 0.056 174.751 174.700 -0.008 0.000 1.024 139 T CA 0.806 62.894 62.100 -0.021 0.000 1.144 139 T CB -0.348 68.502 68.868 -0.030 0.000 1.035 139 T HN 0.448 nan 8.240 nan 0.000 0.507 140 N N 3.594 122.304 118.700 0.016 0.000 2.508 140 N HA 0.382 5.123 4.740 0.002 0.000 0.285 140 N C -2.422 173.100 175.510 0.019 0.000 1.144 140 N CA -1.604 51.466 53.050 0.033 0.000 0.978 140 N CB 0.827 39.352 38.487 0.062 0.000 1.180 140 N HN 0.396 nan 8.380 nan 0.000 0.484 141 P HA 0.012 nan 4.420 nan 0.000 0.282 141 P C 0.527 177.830 177.300 0.005 0.000 1.262 141 P CA -0.170 62.940 63.100 0.018 0.000 0.773 141 P CB 1.579 33.277 31.700 -0.002 0.000 0.879 142 V N 3.357 123.288 119.914 0.029 0.000 2.427 142 V HA -0.170 3.951 4.120 0.002 0.000 0.248 142 V C 1.512 177.578 176.094 -0.046 0.000 1.051 142 V CA 1.973 64.264 62.300 -0.015 0.000 1.048 142 V CB -0.686 31.123 31.823 -0.022 0.000 0.666 142 V HN 0.448 nan 8.190 nan 0.000 0.456 143 D N -0.368 120.022 120.400 -0.016 0.000 2.224 143 D HA -0.097 4.544 4.640 0.002 0.000 0.205 143 D C 2.158 178.432 176.300 -0.043 0.000 0.965 143 D CA 1.434 55.426 54.000 -0.012 0.000 0.852 143 D CB 0.122 40.925 40.800 0.004 0.000 0.947 143 D HN 0.473 nan 8.370 nan 0.000 0.494 144 V N 1.582 121.467 119.914 -0.048 0.000 2.255 144 V HA -0.200 3.921 4.120 0.002 0.000 0.243 144 V C 2.546 178.578 176.094 -0.103 0.000 1.038 144 V CA 1.135 63.400 62.300 -0.057 0.000 1.008 144 V CB -0.310 31.490 31.823 -0.039 0.000 0.645 144 V HN 0.155 nan 8.190 nan 0.000 0.449 145 M N -0.403 119.141 119.600 -0.095 0.000 2.279 145 M HA -0.104 4.377 4.480 0.002 0.000 0.264 145 M C 2.329 178.523 176.300 -0.176 0.000 1.062 145 M CA 1.406 56.646 55.300 -0.101 0.000 1.099 145 M CB -1.096 31.464 32.600 -0.066 0.000 1.394 145 M HN 0.370 nan 8.290 nan 0.000 0.426 146 V N 0.040 119.793 119.914 -0.268 0.000 2.358 146 V HA -0.269 3.852 4.120 0.002 0.000 0.246 146 V C 2.250 177.934 176.094 -0.685 0.000 1.047 146 V CA 1.996 64.030 62.300 -0.442 0.000 1.035 146 V CB -0.319 31.211 31.823 -0.488 0.000 0.658 146 V HN 0.540 nan 8.190 nan 0.000 0.452 147 Q N -0.657 118.703 119.800 -0.735 0.000 2.046 147 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 147 Q C 2.293 178.147 176.000 -0.244 0.000 0.975 147 Q CA 2.156 57.628 55.803 -0.552 0.000 0.836 147 Q CB -0.202 28.423 28.738 -0.188 0.000 0.896 147 Q HN 0.683 nan 8.270 nan 0.000 0.428 148 L N 0.234 121.340 121.223 -0.194 0.000 2.021 148 L HA -0.259 4.082 4.340 0.002 0.000 0.215 148 L C 2.438 179.216 176.870 -0.153 0.000 1.074 148 L CA 0.963 55.717 54.840 -0.144 0.000 0.760 148 L CB -0.476 41.557 42.059 -0.043 0.000 0.889 148 L HN 0.357 nan 8.230 nan 0.000 0.433 149 L N -1.040 120.110 121.223 -0.121 0.000 2.131 149 L HA -0.198 4.144 4.340 0.002 0.000 0.206 149 L C 2.553 179.372 176.870 -0.086 0.000 1.087 149 L CA 1.594 56.388 54.840 -0.076 0.000 0.767 149 L CB -0.849 41.157 42.059 -0.089 0.000 0.917 149 L HN 0.269 nan 8.230 nan 0.000 0.441 150 H N -0.579 118.358 119.070 -0.223 0.000 2.319 150 H HA -0.226 4.331 4.556 0.002 0.000 0.297 150 H C 1.875 177.131 175.328 -0.119 0.000 1.097 150 H CA 2.269 58.230 56.048 -0.145 0.000 1.285 150 H CB 0.291 29.984 29.762 -0.115 0.000 1.368 150 H HN 0.521 nan 8.280 nan 0.000 0.495 151 Q N -0.859 118.716 119.800 -0.376 0.000 2.172 151 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 151 Q C 2.045 177.816 176.000 -0.381 0.000 0.964 151 Q CA 0.957 56.482 55.803 -0.462 0.000 0.855 151 Q CB 0.106 28.561 28.738 -0.471 0.000 0.918 151 Q HN 0.656 nan 8.270 nan 0.000 0.444 152 H N -0.548 118.445 119.070 -0.128 0.000 2.465 152 H HA 0.069 4.626 4.556 0.001 0.000 0.289 152 H C 2.415 177.673 175.328 -0.116 0.000 1.022 152 H CA 1.437 57.418 56.048 -0.112 0.000 1.340 152 H CB 0.118 29.820 29.762 -0.100 0.000 1.437 152 H HN 0.266 nan 8.280 nan 0.000 0.539 153 S N -0.471 115.218 115.700 -0.019 0.000 2.414 153 S HA 0.059 4.530 4.470 0.002 0.000 0.227 153 S C 1.937 176.503 174.600 -0.056 0.000 1.022 153 S CA 0.924 59.099 58.200 -0.041 0.000 0.958 153 S CB -0.122 63.055 63.200 -0.039 0.000 0.797 153 S HN 0.556 nan 8.310 nan 0.000 0.493 154 G N 0.936 109.675 108.800 -0.102 0.000 2.159 154 G HA2 -0.258 3.703 3.960 0.002 0.000 0.256 154 G HA3 -0.258 3.703 3.960 0.002 0.000 0.256 154 G C 0.238 175.107 174.900 -0.051 0.000 0.977 154 G CA 0.255 45.293 45.100 -0.104 0.000 0.652 154 G HN 1.602 nan 8.290 nan 0.000 0.531 155 V N -1.761 118.151 119.914 -0.005 0.000 3.096 155 V HA 0.663 4.784 4.120 0.002 0.000 0.306 155 V C -1.085 175.099 176.094 0.149 0.000 1.088 155 V CA -1.744 60.593 62.300 0.063 0.000 1.129 155 V CB 0.499 32.355 31.823 0.056 0.000 1.014 155 V HN 0.112 nan 8.190 nan 0.000 0.486 156 P HA 0.159 nan 4.420 nan 0.000 0.269 156 P C 0.646 178.052 177.300 0.177 0.000 1.215 156 P CA -0.378 62.817 63.100 0.159 0.000 0.780 156 P CB 0.366 32.132 31.700 0.110 0.000 0.898 157 K N 2.545 123.030 120.400 0.142 0.000 2.147 157 K HA -0.168 4.153 4.320 0.002 0.000 0.205 157 K C 0.862 177.449 176.600 -0.022 0.000 1.049 157 K CA 1.681 57.950 56.287 -0.030 0.000 0.936 157 K CB -0.633 31.820 32.500 -0.078 0.000 0.722 157 K HN 0.417 nan 8.250 nan 0.000 0.446 158 N N 0.956 119.688 118.700 0.054 0.000 2.461 158 N HA -0.063 4.678 4.740 0.002 0.000 0.188 158 N C 0.516 176.152 175.510 0.211 0.000 1.134 158 N CA 0.344 53.461 53.050 0.110 0.000 0.878 158 N CB 0.248 38.802 38.487 0.113 0.000 0.972 158 N HN 0.118 nan 8.380 nan 0.000 0.456 159 K N 0.568 121.050 120.400 0.138 0.000 2.440 159 K HA 0.322 4.643 4.320 0.002 0.000 0.206 159 K C -0.278 176.124 176.600 -0.331 0.000 1.025 159 K CA -0.168 56.181 56.287 0.103 0.000 1.135 159 K CB 0.865 33.440 32.500 0.123 0.000 0.856 159 K HN 0.297 nan 8.250 nan 0.000 0.502 160 I N 0.982 121.401 120.570 -0.252 0.000 2.680 160 I HA 0.367 4.538 4.170 0.002 0.000 0.291 160 I C -1.511 174.535 176.117 -0.119 0.000 1.244 160 I CA -1.019 60.083 61.300 -0.329 0.000 1.042 160 I CB 1.478 39.395 38.000 -0.138 0.000 1.277 160 I HN -0.030 nan 8.210 nan 0.000 0.423 161 I N 3.648 124.106 120.570 -0.186 0.000 3.074 161 I HA 0.901 5.072 4.170 0.002 0.000 0.310 161 I C -0.590 175.498 176.117 -0.047 0.000 1.153 161 I CA -0.888 60.418 61.300 0.009 0.000 0.993 161 I CB 2.194 40.232 38.000 0.064 0.000 1.237 161 I HN 0.566 nan 8.210 nan 0.000 0.443 162 G N 2.832 111.633 108.800 0.003 0.000 2.416 162 G HA2 0.551 4.512 3.960 0.002 0.000 0.329 162 G HA3 0.551 4.512 3.960 0.002 0.000 0.329 162 G C -1.063 173.803 174.900 -0.056 0.000 1.173 162 G CA -0.748 44.320 45.100 -0.052 0.000 0.929 162 G HN 0.663 nan 8.290 nan 0.000 0.475 163 L N 2.364 123.531 121.223 -0.094 0.000 2.490 163 L HA 0.534 4.875 4.340 0.002 0.000 0.274 163 L C 1.005 177.720 176.870 -0.259 0.000 1.201 163 L CA 1.988 56.744 54.840 -0.139 0.000 0.869 163 L CB 0.941 42.913 42.059 -0.145 0.000 1.123 163 L HN 0.815 nan 8.230 nan 0.000 0.484 164 G N 2.367 111.006 108.800 -0.269 0.000 4.302 164 G HA2 0.037 3.998 3.960 0.002 0.000 0.137 164 G HA3 0.037 3.998 3.960 0.002 0.000 0.137 164 G C 0.854 175.659 174.900 -0.159 0.000 1.147 164 G CA 0.256 45.114 45.100 -0.403 0.000 1.041 164 G HN 0.952 nan 8.290 nan 0.000 0.344 165 G N 1.026 109.784 108.800 -0.069 0.000 2.469 165 G HA2 -0.099 3.862 3.960 0.002 0.000 0.219 165 G HA3 -0.099 3.862 3.960 0.002 0.000 0.219 165 G C 1.784 176.651 174.900 -0.055 0.000 1.150 165 G CA 2.310 47.386 45.100 -0.040 0.000 0.763 165 G HN 0.689 nan 8.290 nan 0.000 0.561 166 V N 0.635 120.512 119.914 -0.062 0.000 2.295 166 V HA -0.144 3.978 4.120 0.002 0.000 0.246 166 V C 2.661 178.720 176.094 -0.058 0.000 1.049 166 V CA 1.756 64.020 62.300 -0.059 0.000 1.024 166 V CB -0.479 31.316 31.823 -0.046 0.000 0.648 166 V HN 0.388 nan 8.190 nan 0.000 0.447 167 L N 0.434 121.618 121.223 -0.064 0.000 1.976 167 L HA -0.159 4.182 4.340 0.002 0.000 0.209 167 L C 2.237 179.098 176.870 -0.015 0.000 1.071 167 L CA 2.190 57.002 54.840 -0.047 0.000 0.746 167 L CB -1.081 40.944 42.059 -0.057 0.000 0.890 167 L HN 0.299 nan 8.230 nan 0.000 0.432 168 D N -0.508 119.910 120.400 0.030 0.000 2.133 168 D HA -0.233 4.408 4.640 0.002 0.000 0.192 168 D C 2.090 178.383 176.300 -0.011 0.000 1.001 168 D CA 2.393 56.419 54.000 0.043 0.000 0.844 168 D CB -0.457 40.392 40.800 0.082 0.000 0.944 168 D HN 0.637 nan 8.370 nan 0.000 0.447 169 T N -0.860 113.673 114.554 -0.036 0.000 2.904 169 T HA -0.126 4.225 4.350 0.002 0.000 0.267 169 T C 2.100 176.767 174.700 -0.056 0.000 1.059 169 T CA 1.662 63.730 62.100 -0.053 0.000 1.137 169 T CB -0.424 68.390 68.868 -0.089 0.000 0.879 169 T HN 0.155 nan 8.240 nan 0.000 0.467 170 S N 2.082 117.744 115.700 -0.063 0.000 2.402 170 S HA -0.193 4.278 4.470 0.002 0.000 0.233 170 S C 2.177 176.705 174.600 -0.120 0.000 1.030 170 S CA 0.943 59.099 58.200 -0.073 0.000 1.003 170 S CB -0.477 62.673 63.200 -0.082 0.000 0.813 170 S HN 0.568 nan 8.310 nan 0.000 0.477 171 R N 0.285 120.691 120.500 -0.157 0.000 2.062 171 R HA 0.238 4.579 4.340 0.002 0.000 0.229 171 R C 2.397 178.501 176.300 -0.326 0.000 1.128 171 R CA 1.063 56.954 56.100 -0.348 0.000 0.960 171 R CB -0.744 29.442 30.300 -0.189 0.000 0.855 171 R HN 0.363 nan 8.270 nan 0.000 0.432 172 L N 1.650 122.838 121.223 -0.058 0.000 1.989 172 L HA -0.185 4.156 4.340 0.002 0.000 0.211 172 L C 1.567 178.461 176.870 0.040 0.000 1.071 172 L CA 1.926 56.808 54.840 0.070 0.000 0.749 172 L CB -0.368 41.729 42.059 0.062 0.000 0.890 172 L HN -0.019 nan 8.230 nan 0.000 0.431 173 K N -1.781 118.618 120.400 -0.003 0.000 2.044 173 K HA -0.261 4.060 4.320 0.002 0.000 0.210 173 K C 2.127 178.724 176.600 -0.003 0.000 1.049 173 K CA 2.149 58.437 56.287 0.002 0.000 0.927 173 K CB -0.618 31.880 32.500 -0.004 0.000 0.713 173 K HN 0.335 nan 8.250 nan 0.000 0.443 174 Y N 0.473 120.675 120.300 -0.163 0.000 2.114 174 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 174 Y C 1.908 177.773 175.900 -0.058 0.000 1.143 174 Y CA 1.435 59.439 58.100 -0.159 0.000 1.135 174 Y CB -0.520 37.779 38.460 -0.267 0.000 0.980 174 Y HN 0.086 nan 8.280 nan 0.000 0.499 175 Y N -0.403 119.932 120.300 0.058 0.000 2.114 175 Y HA -0.345 4.206 4.550 0.002 0.000 0.282 175 Y C 2.548 178.396 175.900 -0.087 0.000 1.165 175 Y CA 1.425 59.518 58.100 -0.011 0.000 1.148 175 Y CB -0.592 37.910 38.460 0.070 0.000 0.972 175 Y HN 0.097 nan 8.280 nan 0.000 0.504 176 I N -0.020 120.605 120.570 0.093 0.000 2.264 176 I HA -0.325 3.846 4.170 0.002 0.000 0.248 176 I C 2.562 178.633 176.117 -0.077 0.000 1.111 176 I CA 1.647 62.955 61.300 0.012 0.000 1.382 176 I CB -0.467 37.543 38.000 0.016 0.000 1.060 176 I HN 0.287 nan 8.210 nan 0.000 0.418 177 S N 0.005 115.618 115.700 -0.145 0.000 2.423 177 S HA -0.163 4.308 4.470 0.002 0.000 0.231 177 S C 1.888 176.367 174.600 -0.202 0.000 1.014 177 S CA 0.667 58.758 58.200 -0.183 0.000 0.965 177 S CB -0.180 62.893 63.200 -0.212 0.000 0.785 177 S HN 0.390 nan 8.310 nan 0.000 0.495 178 Q N 0.773 120.416 119.800 -0.261 0.000 2.389 178 Q HA 0.246 4.587 4.340 0.002 0.000 0.204 178 Q C 1.846 177.794 176.000 -0.088 0.000 0.944 178 Q CA 0.923 56.600 55.803 -0.210 0.000 0.908 178 Q CB -0.203 28.371 28.738 -0.273 0.000 1.002 178 Q HN 0.600 nan 8.270 nan 0.000 0.493 179 K N 0.595 120.959 120.400 -0.061 0.000 2.137 179 K HA 0.078 4.399 4.320 0.002 0.000 0.202 179 K C 1.558 178.151 176.600 -0.012 0.000 1.052 179 K CA 0.690 56.962 56.287 -0.025 0.000 0.961 179 K CB 0.064 32.557 32.500 -0.011 0.000 0.741 179 K HN 0.113 nan 8.250 nan 0.000 0.452 180 L N 0.717 121.924 121.223 -0.027 0.000 2.592 180 L HA 0.152 4.493 4.340 0.002 0.000 0.227 180 L C -0.123 176.753 176.870 0.010 0.000 1.127 180 L CA -0.142 54.702 54.840 0.006 0.000 0.884 180 L CB -0.302 41.727 42.059 -0.050 0.000 1.065 180 L HN 0.252 nan 8.230 nan 0.000 0.457 181 N N 1.364 120.052 118.700 -0.020 0.000 2.705 181 N HA -0.147 4.595 4.740 0.002 0.000 0.255 181 N C -0.503 175.002 175.510 -0.008 0.000 1.008 181 N CA 0.994 54.034 53.050 -0.016 0.000 0.742 181 N CB -0.772 37.717 38.487 0.004 0.000 0.906 181 N HN 0.298 nan 8.380 nan 0.000 0.541 182 V N -3.491 116.404 119.914 -0.032 0.000 3.074 182 V HA 0.504 4.625 4.120 0.002 0.000 0.314 182 V C 1.025 177.098 176.094 -0.034 0.000 1.117 182 V CA -1.259 61.029 62.300 -0.021 0.000 1.014 182 V CB 2.042 33.852 31.823 -0.022 0.000 1.057 182 V HN 0.276 nan 8.190 nan 0.000 0.438 183 C N 4.586 123.880 119.300 -0.010 0.000 2.437 183 C HA 0.209 4.670 4.460 0.002 0.000 0.399 183 C C -0.362 174.626 174.990 -0.004 0.000 1.478 183 C CA 0.210 59.230 59.018 0.003 0.000 1.538 183 C CB 0.114 27.862 27.740 0.014 0.000 2.506 183 C HN 0.926 nan 8.230 nan 0.000 0.603 184 P HA -0.154 nan 4.420 nan 0.000 0.216 184 P C 1.619 178.937 177.300 0.029 0.000 1.153 184 P CA 1.407 64.532 63.100 0.041 0.000 0.858 184 P CB -0.022 31.800 31.700 0.204 0.000 0.789 185 R N -0.278 120.239 120.500 0.029 0.000 2.237 185 R HA -0.077 4.264 4.340 0.002 0.000 0.219 185 R C 1.224 177.527 176.300 0.004 0.000 1.080 185 R CA 1.252 57.362 56.100 0.016 0.000 0.995 185 R CB -1.045 29.265 30.300 0.016 0.000 0.875 185 R HN 0.047 nan 8.270 nan 0.000 0.462 186 D N -0.705 119.694 120.400 -0.002 0.000 2.355 186 D HA 0.013 4.654 4.640 0.002 0.000 0.218 186 D C -0.358 175.926 176.300 -0.028 0.000 1.004 186 D CA 0.382 54.377 54.000 -0.008 0.000 0.880 186 D CB 0.332 41.127 40.800 -0.007 0.000 0.911 186 D HN -0.024 nan 8.370 nan 0.000 0.528 187 V N 1.744 121.638 119.914 -0.033 0.000 2.461 187 V HA 0.193 4.314 4.120 0.002 0.000 0.275 187 V C 0.438 176.525 176.094 -0.011 0.000 1.047 187 V CA -0.645 61.632 62.300 -0.039 0.000 0.955 187 V CB 1.272 33.067 31.823 -0.046 0.000 0.988 187 V HN -0.011 nan 8.190 nan 0.000 0.471 188 N N 2.532 121.237 118.700 0.009 0.000 2.370 188 N HA 0.861 5.602 4.740 0.002 0.000 0.303 188 N C -0.582 174.967 175.510 0.065 0.000 1.103 188 N CA -0.084 52.981 53.050 0.025 0.000 0.848 188 N CB 2.187 40.709 38.487 0.058 0.000 1.235 188 N HN 0.898 nan 8.380 nan 0.000 0.496 189 A N 1.297 124.132 122.820 0.024 0.000 2.602 189 A HA 0.659 4.980 4.320 0.002 0.000 0.290 189 A C -1.810 175.733 177.584 -0.068 0.000 1.114 189 A CA -0.483 51.605 52.037 0.085 0.000 0.683 189 A CB 1.050 20.076 19.000 0.044 0.000 1.281 189 A HN 0.798 nan 8.150 nan 0.000 0.416 190 H N -0.779 118.305 119.070 0.022 0.000 2.782 190 H HA 0.659 5.215 4.556 0.001 0.000 0.347 190 H C -1.231 174.068 175.328 -0.050 0.000 1.038 190 H CA -0.068 55.965 56.048 -0.025 0.000 1.255 190 H CB 1.483 31.199 29.762 -0.076 0.000 1.623 190 H HN 0.539 nan 8.280 nan 0.000 0.525 191 I N 4.037 124.614 120.570 0.011 0.000 2.465 191 I HA 0.487 4.658 4.170 0.002 0.000 0.291 191 I C -0.384 175.720 176.117 -0.021 0.000 1.014 191 I CA -0.971 60.314 61.300 -0.025 0.000 1.093 191 I CB 1.533 39.503 38.000 -0.051 0.000 1.267 191 I HN 0.387 nan 8.210 nan 0.000 0.431 192 V N 2.105 121.992 119.914 -0.046 0.000 3.156 192 V HA 1.010 5.131 4.120 0.002 0.000 0.311 192 V C 0.471 176.414 176.094 -0.252 0.000 1.208 192 V CA 0.297 62.549 62.300 -0.081 0.000 1.063 192 V CB 1.107 32.931 31.823 0.001 0.000 1.098 192 V HN 0.983 nan 8.190 nan 0.000 0.452 193 G N 0.219 108.727 108.800 -0.486 0.000 4.365 193 G HA2 0.194 4.155 3.960 0.002 0.000 0.214 193 G HA3 0.194 4.155 3.960 0.002 0.000 0.214 193 G C 0.408 174.973 174.900 -0.558 0.000 1.450 193 G CA 0.469 44.943 45.100 -1.042 0.000 0.937 193 G HN 2.537 nan 8.290 nan 0.000 0.625 194 A N -0.827 121.797 122.820 -0.327 0.000 2.556 194 A HA 0.727 5.048 4.320 0.002 0.000 0.294 194 A C -0.524 177.027 177.584 -0.054 0.000 1.091 194 A CA 0.530 52.464 52.037 -0.170 0.000 0.704 194 A CB 1.286 20.181 19.000 -0.175 0.000 1.300 194 A HN 1.470 nan 8.150 nan 0.000 0.406 195 H N 0.065 119.073 119.070 -0.103 0.000 2.597 195 H HA 0.547 5.105 4.556 0.003 0.000 0.370 195 H C 0.941 176.226 175.328 -0.072 0.000 1.281 195 H CA 1.347 57.351 56.048 -0.074 0.000 1.422 195 H CB 0.829 30.559 29.762 -0.054 0.000 1.524 195 H HN 2.078 nan 8.280 nan 0.000 0.607 196 G N 1.807 110.264 108.800 -0.571 0.000 2.728 196 G HA2 -0.283 3.679 3.960 0.002 0.000 0.294 196 G HA3 -0.283 3.679 3.960 0.002 0.000 0.294 196 G C 0.624 175.399 174.900 -0.208 0.000 1.342 196 G CA -0.012 44.883 45.100 -0.343 0.000 0.866 196 G HN 0.697 nan 8.290 nan 0.000 0.534 197 N N 0.108 118.722 118.700 -0.144 0.000 2.258 197 N HA -0.091 4.650 4.740 0.002 0.000 0.187 197 N C 1.789 177.248 175.510 -0.085 0.000 1.012 197 N CA 1.478 54.470 53.050 -0.096 0.000 0.870 197 N CB -0.083 38.362 38.487 -0.070 0.000 0.977 197 N HN 0.470 nan 8.380 nan 0.000 0.434 198 K N 0.941 121.282 120.400 -0.099 0.000 2.417 198 K HA 0.131 4.452 4.320 0.002 0.000 0.196 198 K C 0.686 177.213 176.600 -0.121 0.000 1.023 198 K CA -0.190 56.038 56.287 -0.097 0.000 1.122 198 K CB -0.291 32.148 32.500 -0.103 0.000 0.850 198 K HN 0.457 nan 8.250 nan 0.000 0.521 199 M N -0.336 119.191 119.600 -0.121 0.000 2.252 199 M HA 0.062 4.543 4.480 0.002 0.000 0.329 199 M C -0.097 176.135 176.300 -0.113 0.000 1.101 199 M CA 0.337 55.563 55.300 -0.123 0.000 1.117 199 M CB 0.265 32.808 32.600 -0.096 0.000 1.563 199 M HN -0.338 nan 8.290 nan 0.000 0.445 200 V N 4.600 124.443 119.914 -0.118 0.000 2.328 200 V HA 0.340 4.461 4.120 0.002 0.000 0.278 200 V C -0.299 175.735 176.094 -0.099 0.000 1.021 200 V CA -0.703 61.544 62.300 -0.088 0.000 0.838 200 V CB 0.840 32.630 31.823 -0.054 0.000 0.999 200 V HN 0.702 nan 8.190 nan 0.000 0.447 201 L N 6.329 127.450 121.223 -0.169 0.000 2.281 201 L HA 0.402 4.743 4.340 0.002 0.000 0.285 201 L C 0.009 176.764 176.870 -0.192 0.000 1.074 201 L CA 0.292 54.945 54.840 -0.312 0.000 0.817 201 L CB 0.868 42.465 42.059 -0.770 0.000 1.168 201 L HN 0.488 nan 8.230 nan 0.000 0.434 202 L N 4.671 125.867 121.223 -0.044 0.000 2.315 202 L HA 0.282 4.623 4.340 0.002 0.000 0.278 202 L C 1.574 178.549 176.870 0.174 0.000 1.088 202 L CA -0.324 54.596 54.840 0.133 0.000 0.899 202 L CB 0.414 42.646 42.059 0.287 0.000 1.277 202 L HN 0.694 nan 8.230 nan 0.000 0.431 203 K N 2.448 122.980 120.400 0.220 0.000 2.160 203 K HA -0.214 4.107 4.320 0.002 0.000 0.206 203 K C 1.965 178.693 176.600 0.213 0.000 1.047 203 K CA 1.525 58.034 56.287 0.370 0.000 0.930 203 K CB 0.144 32.913 32.500 0.449 0.000 0.720 203 K HN 0.487 nan 8.250 nan 0.000 0.450 204 R N -0.730 119.855 120.500 0.143 0.000 2.148 204 R HA -0.093 4.248 4.340 0.002 0.000 0.223 204 R C 0.684 176.918 176.300 -0.110 0.000 1.088 204 R CA 1.137 57.225 56.100 -0.021 0.000 0.985 204 R CB 0.070 30.296 30.300 -0.122 0.000 0.880 204 R HN 0.228 nan 8.270 nan 0.000 0.451 205 Y N -0.115 120.224 120.300 0.066 0.000 2.683 205 Y HA 0.304 4.854 4.550 0.001 0.000 0.297 205 Y C -0.242 175.740 175.900 0.138 0.000 1.147 205 Y CA -0.397 57.734 58.100 0.052 0.000 1.274 205 Y CB 0.450 38.872 38.460 -0.063 0.000 1.143 205 Y HN -0.083 nan 8.280 nan 0.000 0.527 206 I N 1.247 121.950 120.570 0.222 0.000 2.353 206 I HA 0.304 4.475 4.170 0.002 0.000 0.293 206 I C 0.198 176.381 176.117 0.110 0.000 0.992 206 I CA -0.427 60.978 61.300 0.175 0.000 1.268 206 I CB 1.361 39.462 38.000 0.168 0.000 1.387 206 I HN 0.086 nan 8.210 nan 0.000 0.478 207 T N 1.881 116.483 114.554 0.080 0.000 2.901 207 T HA 0.615 4.966 4.350 0.002 0.000 0.293 207 T C 0.059 174.732 174.700 -0.046 0.000 1.084 207 T CA -0.619 61.501 62.100 0.034 0.000 1.008 207 T CB 2.379 71.288 68.868 0.069 0.000 1.170 207 T HN 0.217 nan 8.240 nan 0.000 0.509 208 V N -0.403 119.446 119.914 -0.108 0.000 3.408 208 V HA 0.251 4.372 4.120 0.002 0.000 0.263 208 V C -1.593 174.474 176.094 -0.046 0.000 1.503 208 V CA -0.449 61.733 62.300 -0.196 0.000 1.046 208 V CB -0.762 30.688 31.823 -0.622 0.000 0.851 208 V HN 0.689 nan 8.190 nan 0.000 0.435 209 P HA 0.001 nan 4.420 nan 0.000 0.304 209 P C 0.863 178.262 177.300 0.165 0.000 1.332 209 P CA 0.374 63.538 63.100 0.107 0.000 0.807 209 P CB 0.103 31.847 31.700 0.073 0.000 1.545 210 Q N -0.898 118.976 119.800 0.123 0.000 1.880 210 Q HA -0.382 3.959 4.340 0.002 0.000 0.165 210 Q C 1.632 177.702 176.000 0.117 0.000 2.732 210 Q CA 2.802 58.663 55.803 0.096 0.000 0.697 210 Q CB -1.879 26.892 28.738 0.055 0.000 0.701 210 Q HN 0.612 nan 8.270 nan 0.000 0.539 211 E N -1.484 118.802 120.200 0.144 0.000 2.130 211 E HA -0.191 4.160 4.350 0.002 0.000 0.196 211 E C 1.626 178.252 176.600 0.043 0.000 0.998 211 E CA 1.480 57.929 56.400 0.081 0.000 0.806 211 E CB -0.299 29.439 29.700 0.064 0.000 0.738 211 E HN 0.512 nan 8.360 nan 0.000 0.459 212 F N 0.266 120.219 119.950 0.006 0.000 2.367 212 F HA 0.002 4.530 4.527 0.002 0.000 0.298 212 F C 2.099 177.898 175.800 -0.002 0.000 1.094 212 F CA 0.451 58.453 58.000 0.004 0.000 1.409 212 F CB -0.138 38.867 39.000 0.008 0.000 1.064 212 F HN -0.050 nan 8.300 nan 0.000 0.528 213 I N 0.060 120.735 120.570 0.175 0.000 2.179 213 I HA -0.325 3.846 4.170 0.002 0.000 0.242 213 I C 2.032 178.174 176.117 0.042 0.000 1.088 213 I CA 1.133 62.482 61.300 0.082 0.000 1.357 213 I CB -0.493 37.541 38.000 0.056 0.000 1.051 213 I HN 0.056 nan 8.210 nan 0.000 0.409 214 N N 1.037 119.755 118.700 0.030 0.000 2.192 214 N HA -0.182 4.559 4.740 0.002 0.000 0.188 214 N C 1.297 176.798 175.510 -0.015 0.000 1.013 214 N CA 1.198 54.249 53.050 0.002 0.000 0.863 214 N CB -0.562 37.922 38.487 -0.006 0.000 0.990 214 N HN 0.345 nan 8.380 nan 0.000 0.430 215 N N 1.081 119.763 118.700 -0.030 0.000 2.398 215 N HA 0.001 4.742 4.740 0.002 0.000 0.188 215 N C -0.225 175.272 175.510 -0.022 0.000 1.122 215 N CA 0.245 53.263 53.050 -0.053 0.000 0.866 215 N CB 0.284 38.695 38.487 -0.126 0.000 0.970 215 N HN 0.112 nan 8.380 nan 0.000 0.462 219 I N 1.012 121.636 120.570 0.090 0.000 2.656 219 I HA 0.468 4.639 4.170 0.002 0.000 0.292 219 I C -0.196 175.937 176.117 0.027 0.000 1.144 219 I CA -0.244 61.086 61.300 0.050 0.000 1.038 219 I CB 2.164 40.195 38.000 0.052 0.000 1.244 219 I HN 0.141 nan 8.210 nan 0.000 0.420 220 S N 4.177 119.876 115.700 -0.002 0.000 2.672 220 S HA 0.341 4.812 4.470 0.002 0.000 0.276 220 S C 0.518 175.090 174.600 -0.047 0.000 1.207 220 S CA -0.577 57.613 58.200 -0.017 0.000 1.002 220 S CB 1.555 64.743 63.200 -0.021 0.000 0.998 220 S HN 0.681 nan 8.310 nan 0.000 0.542 221 D N 1.198 121.567 120.400 -0.051 0.000 2.144 221 D HA -0.057 4.584 4.640 0.002 0.000 0.200 221 D C 2.151 178.383 176.300 -0.112 0.000 0.978 221 D CA 1.577 55.525 54.000 -0.086 0.000 0.833 221 D CB -0.491 40.274 40.800 -0.058 0.000 0.961 221 D HN 0.714 nan 8.370 nan 0.000 0.470 222 A N 1.216 123.991 122.820 -0.076 0.000 1.933 222 A HA -0.138 4.183 4.320 0.002 0.000 0.218 222 A C 1.369 178.901 177.584 -0.087 0.000 1.175 222 A CA 0.844 52.837 52.037 -0.072 0.000 0.628 222 A CB -0.297 18.676 19.000 -0.046 0.000 0.814 222 A HN 0.176 nan 8.150 nan 0.000 0.444 226 E N 0.559 120.501 120.200 -0.430 0.000 2.106 226 E HA -0.073 4.278 4.350 0.002 0.000 0.192 226 E C 1.906 178.438 176.600 -0.114 0.000 0.984 226 E CA 1.356 57.559 56.400 -0.328 0.000 0.806 226 E CB 0.091 29.688 29.700 -0.172 0.000 0.750 226 E HN 0.624 nan 8.360 nan 0.000 0.458 227 A N 0.873 123.636 122.820 -0.094 0.000 1.902 227 A HA -0.161 4.160 4.320 0.002 0.000 0.217 227 A C 2.119 179.690 177.584 -0.021 0.000 1.181 227 A CA 1.188 53.197 52.037 -0.047 0.000 0.623 227 A CB -0.565 18.400 19.000 -0.059 0.000 0.818 227 A HN 0.313 nan 8.150 nan 0.000 0.443 228 I N -1.374 119.188 120.570 -0.014 0.000 2.226 228 I HA -0.239 3.932 4.170 0.002 0.000 0.245 228 I C 2.241 178.531 176.117 0.289 0.000 1.100 228 I CA 1.108 62.462 61.300 0.090 0.000 1.374 228 I CB -0.354 37.724 38.000 0.130 0.000 1.057 228 I HN 0.256 nan 8.210 nan 0.000 0.413 229 F N 1.318 121.300 119.950 0.053 0.000 2.095 229 F HA -0.263 4.264 4.527 0.000 0.000 0.298 229 F C 2.421 178.247 175.800 0.044 0.000 1.104 229 F CA 1.337 59.373 58.000 0.059 0.000 1.232 229 F CB -1.226 37.801 39.000 0.045 0.000 0.987 229 F HN 0.186 nan 8.300 nan 0.000 0.475 230 D N -0.599 119.934 120.400 0.222 0.000 2.144 230 D HA -0.133 4.508 4.640 0.002 0.000 0.200 230 D C 2.439 178.784 176.300 0.074 0.000 0.978 230 D CA 0.686 54.753 54.000 0.111 0.000 0.833 230 D CB -0.444 40.394 40.800 0.064 0.000 0.961 230 D HN 0.201 nan 8.370 nan 0.000 0.470 231 R N 0.324 120.854 120.500 0.051 0.000 2.083 231 R HA -0.112 4.229 4.340 0.002 0.000 0.237 231 R C 2.098 178.474 176.300 0.128 0.000 1.137 231 R CA 1.537 57.630 56.100 -0.011 0.000 0.951 231 R CB -0.284 29.878 30.300 -0.230 0.000 0.851 231 R HN 0.122 nan 8.270 nan 0.000 0.434 232 T N 0.362 115.057 114.554 0.236 0.000 2.708 232 T HA -0.110 4.241 4.350 0.002 0.000 0.266 232 T C 1.835 176.614 174.700 0.132 0.000 1.037 232 T CA 1.490 63.752 62.100 0.271 0.000 1.146 232 T CB -0.151 68.848 68.868 0.220 0.000 0.865 232 T HN 0.035 nan 8.240 nan 0.000 0.435 233 V N 2.379 122.342 119.914 0.081 0.000 2.490 233 V HA -0.086 4.035 4.120 0.002 0.000 0.250 233 V C 1.804 177.905 176.094 0.013 0.000 1.061 233 V CA 1.307 63.620 62.300 0.021 0.000 1.064 233 V CB -0.418 31.412 31.823 0.010 0.000 0.670 233 V HN 0.494 nan 8.190 nan 0.000 0.461 234 N N -0.870 117.851 118.700 0.035 0.000 2.235 234 N HA 0.037 4.778 4.740 0.002 0.000 0.209 234 N C 1.531 177.062 175.510 0.036 0.000 1.122 234 N CA 0.329 53.391 53.050 0.020 0.000 0.845 234 N CB 0.728 39.222 38.487 0.012 0.000 1.004 234 N HN 0.351 nan 8.380 nan 0.000 0.499 235 T N 0.916 115.513 114.554 0.072 0.000 2.708 235 T HA -0.103 4.248 4.350 0.002 0.000 0.266 235 T C 2.018 176.752 174.700 0.057 0.000 1.037 235 T CA 1.513 63.674 62.100 0.102 0.000 1.146 235 T CB -0.002 68.968 68.868 0.170 0.000 0.865 235 T HN 0.347 nan 8.240 nan 0.000 0.435 236 A N 1.115 123.957 122.820 0.036 0.000 1.902 236 A HA -0.032 4.289 4.320 0.002 0.000 0.217 236 A C 2.223 179.816 177.584 0.014 0.000 1.181 236 A CA 1.365 53.417 52.037 0.025 0.000 0.623 236 A CB -0.781 18.229 19.000 0.018 0.000 0.818 236 A HN 0.429 nan 8.150 nan 0.000 0.443 237 L N 0.123 121.349 121.223 0.005 0.000 2.046 237 L HA -0.133 4.208 4.340 0.002 0.000 0.208 237 L C 2.219 179.088 176.870 -0.003 0.000 1.077 237 L CA 2.646 57.484 54.840 -0.004 0.000 0.747 237 L CB -0.709 41.343 42.059 -0.011 0.000 0.896 237 L HN 0.595 nan 8.230 nan 0.000 0.432 238 E N -0.427 119.779 120.200 0.009 0.000 2.118 238 E HA -0.251 4.100 4.350 0.002 0.000 0.195 238 E C 2.222 178.830 176.600 0.014 0.000 0.992 238 E CA 1.775 58.181 56.400 0.011 0.000 0.804 238 E CB -0.188 29.526 29.700 0.022 0.000 0.741 238 E HN 0.655 nan 8.360 nan 0.000 0.458 239 I N 0.085 120.667 120.570 0.020 0.000 2.202 239 I HA -0.250 3.921 4.170 0.002 0.000 0.242 239 I C 2.399 178.520 176.117 0.006 0.000 1.091 239 I CA 0.593 61.903 61.300 0.015 0.000 1.368 239 I CB -0.157 37.848 38.000 0.008 0.000 1.058 239 I HN 0.034 nan 8.210 nan 0.000 0.410 240 V N 1.446 121.358 119.914 -0.003 0.000 2.287 240 V HA -0.304 3.817 4.120 0.002 0.000 0.248 240 V C 1.927 177.973 176.094 -0.081 0.000 1.053 240 V CA 2.061 64.346 62.300 -0.024 0.000 1.027 240 V CB -0.854 30.957 31.823 -0.020 0.000 0.646 240 V HN 0.482 nan 8.190 nan 0.000 0.447 241 N N 0.000 118.654 118.700 -0.076 0.000 2.573 241 N HA -0.022 4.719 4.740 0.002 0.000 0.187 241 N C 1.231 176.678 175.510 -0.104 0.000 1.107 241 N CA 0.773 53.748 53.050 -0.125 0.000 0.918 241 N CB -0.276 38.174 38.487 -0.063 0.000 0.966 241 N HN 0.435 nan 8.380 nan 0.000 0.448 242 L N -0.048 121.174 121.223 -0.003 0.000 2.629 242 L HA 0.120 4.461 4.340 0.002 0.000 0.230 242 L C -0.379 176.655 176.870 0.272 0.000 1.151 242 L CA -0.030 54.897 54.840 0.144 0.000 0.924 242 L CB -0.620 41.493 42.059 0.091 0.000 1.137 242 L HN 0.180 nan 8.230 nan 0.000 0.457 243 H N -1.690 117.390 119.070 0.017 0.000 2.839 243 H HA -0.126 4.432 4.556 0.002 0.000 0.298 243 H C 0.177 175.522 175.328 0.028 0.000 1.224 243 H CA 0.480 56.541 56.048 0.022 0.000 1.144 243 H CB -1.629 28.144 29.762 0.019 0.000 1.372 243 H HN 0.502 nan 8.280 nan 0.000 0.408 244 A N -0.870 122.009 122.820 0.099 0.000 2.486 244 A HA 0.888 5.209 4.320 0.002 0.000 0.277 244 A C -0.274 177.354 177.584 0.073 0.000 1.282 244 A CA -0.049 52.037 52.037 0.081 0.000 0.784 244 A CB 2.204 21.226 19.000 0.037 0.000 1.350 244 A HN 0.336 nan 8.150 nan 0.000 0.454 245 S N 0.163 115.921 115.700 0.096 0.000 2.548 245 S HA 0.697 5.168 4.470 0.002 0.000 0.276 245 S C -3.080 171.561 174.600 0.068 0.000 1.129 245 S CA -1.242 57.033 58.200 0.126 0.000 0.931 245 S CB 1.621 64.954 63.200 0.221 0.000 1.068 245 S HN 0.449 nan 8.310 nan 0.000 0.480 246 P HA 0.254 nan 4.420 nan 0.000 0.274 246 P C -0.668 176.668 177.300 0.061 0.000 1.291 246 P CA 0.038 63.124 63.100 -0.023 0.000 0.815 246 P CB -0.501 31.209 31.700 0.017 0.000 0.897 247 Y N 0.438 120.737 120.300 -0.001 0.000 2.491 247 Y HA 0.218 4.769 4.550 0.001 0.000 0.276 247 Y C 1.159 177.050 175.900 -0.015 0.000 1.041 247 Y CA -0.325 57.771 58.100 -0.007 0.000 1.191 247 Y CB -0.493 37.963 38.460 -0.007 0.000 1.365 247 Y HN -0.069 nan 8.280 nan 0.000 0.566 248 V N 1.289 121.098 119.914 -0.174 0.000 2.407 248 V HA -0.079 4.042 4.120 0.002 0.000 0.245 248 V C 2.729 178.793 176.094 -0.050 0.000 1.041 248 V CA 1.932 64.191 62.300 -0.068 0.000 1.040 248 V CB -0.842 30.883 31.823 -0.163 0.000 0.671 248 V HN 0.539 nan 8.190 nan 0.000 0.455 249 A N 0.787 123.555 122.820 -0.086 0.000 1.858 249 A HA -0.116 4.205 4.320 0.002 0.000 0.216 249 A C 0.560 178.122 177.584 -0.036 0.000 1.190 249 A CA 2.047 54.041 52.037 -0.071 0.000 0.617 249 A CB -1.987 16.959 19.000 -0.089 0.000 0.827 249 A HN 0.503 nan 8.150 nan 0.000 0.443 250 P HA -0.248 nan 4.420 nan 0.000 0.217 250 P C 1.812 179.113 177.300 0.001 0.000 1.158 250 P CA 2.350 65.447 63.100 -0.005 0.000 0.887 250 P CB -0.203 31.514 31.700 0.027 0.000 0.792 251 A N -0.071 122.765 122.820 0.026 0.000 1.859 251 A HA -0.213 4.108 4.320 0.002 0.000 0.217 251 A C 2.391 179.981 177.584 0.010 0.000 1.198 251 A CA 2.731 54.785 52.037 0.027 0.000 0.629 251 A CB -1.730 17.303 19.000 0.054 0.000 0.830 251 A HN 0.215 nan 8.150 nan 0.000 0.446 252 A N -0.574 122.245 122.820 -0.002 0.000 1.940 252 A HA 0.145 4.466 4.320 0.002 0.000 0.219 252 A C 2.466 180.043 177.584 -0.011 0.000 1.176 252 A CA 2.257 54.288 52.037 -0.010 0.000 0.631 252 A CB -0.905 18.079 19.000 -0.026 0.000 0.814 252 A HN 1.095 nan 8.150 nan 0.000 0.446 253 A N -0.140 122.669 122.820 -0.019 0.000 1.872 253 A HA 0.030 4.351 4.320 0.002 0.000 0.214 253 A C 2.071 179.650 177.584 -0.008 0.000 1.187 253 A CA 1.267 53.291 52.037 -0.022 0.000 0.614 253 A CB -0.577 18.400 19.000 -0.039 0.000 0.826 253 A HN 0.452 nan 8.150 nan 0.000 0.442 254 I N 0.256 120.823 120.570 -0.006 0.000 2.118 254 I HA -0.286 3.885 4.170 0.002 0.000 0.241 254 I C 2.114 178.247 176.117 0.027 0.000 1.070 254 I CA 1.150 62.455 61.300 0.008 0.000 1.327 254 I CB -0.334 37.668 38.000 0.004 0.000 1.034 254 I HN 0.230 nan 8.210 nan 0.000 0.405 255 I N 0.496 121.079 120.570 0.022 0.000 2.286 255 I HA -0.280 3.891 4.170 0.002 0.000 0.248 255 I C 2.520 178.654 176.117 0.029 0.000 1.115 255 I CA 1.501 62.818 61.300 0.029 0.000 1.392 255 I CB -1.404 36.609 38.000 0.022 0.000 1.065 255 I HN 0.409 nan 8.210 nan 0.000 0.418 256 E N 0.562 120.773 120.200 0.017 0.000 2.118 256 E HA -0.234 4.117 4.350 0.002 0.000 0.195 256 E C 2.310 178.927 176.600 0.028 0.000 0.992 256 E CA 1.314 57.723 56.400 0.015 0.000 0.804 256 E CB 0.039 29.741 29.700 0.002 0.000 0.741 256 E HN 0.424 nan 8.360 nan 0.000 0.458 257 M N -0.021 119.604 119.600 0.042 0.000 2.123 257 M HA -0.064 4.418 4.480 0.002 0.000 0.263 257 M C 2.456 178.813 176.300 0.096 0.000 1.069 257 M CA 1.435 56.778 55.300 0.071 0.000 1.133 257 M CB -0.105 32.550 32.600 0.092 0.000 1.356 257 M HN 0.148 nan 8.290 nan 0.000 0.415 258 A N 0.306 123.188 122.820 0.103 0.000 1.908 258 A HA -0.237 4.084 4.320 0.002 0.000 0.218 258 A C 2.043 179.692 177.584 0.109 0.000 1.181 258 A CA 2.116 54.229 52.037 0.127 0.000 0.627 258 A CB -0.880 18.181 19.000 0.102 0.000 0.818 258 A HN 0.596 nan 8.150 nan 0.000 0.445 259 E N -0.486 119.753 120.200 0.064 0.000 2.077 259 E HA -0.175 4.176 4.350 0.002 0.000 0.193 259 E C 2.139 178.746 176.600 0.012 0.000 0.989 259 E CA 1.287 57.709 56.400 0.036 0.000 0.800 259 E CB -0.213 29.500 29.700 0.022 0.000 0.746 259 E HN 0.520 nan 8.360 nan 0.000 0.452 260 S N -0.904 114.803 115.700 0.013 0.000 2.399 260 S HA -0.202 4.269 4.470 0.002 0.000 0.231 260 S C 1.715 176.279 174.600 -0.059 0.000 1.022 260 S CA 1.249 59.439 58.200 -0.017 0.000 0.983 260 S CB -0.447 62.751 63.200 -0.003 0.000 0.803 260 S HN 0.553 nan 8.310 nan 0.000 0.480 261 Y N 1.768 121.960 120.300 -0.181 0.000 2.109 261 Y HA -0.014 4.537 4.550 0.002 0.000 0.285 261 Y C 1.893 177.677 175.900 -0.193 0.000 1.131 261 Y CA 1.757 59.668 58.100 -0.315 0.000 1.121 261 Y CB -0.542 37.580 38.460 -0.564 0.000 0.987 261 Y HN 0.216 nan 8.280 nan 0.000 0.495 262 L N 0.303 121.470 121.223 -0.094 0.000 1.994 262 L HA -0.226 4.115 4.340 0.002 0.000 0.208 262 L C 2.283 179.057 176.870 -0.159 0.000 1.071 262 L CA 1.777 56.547 54.840 -0.116 0.000 0.745 262 L CB -0.557 41.526 42.059 0.040 0.000 0.892 262 L HN 0.123 nan 8.230 nan 0.000 0.431 263 K N -0.447 119.891 120.400 -0.104 0.000 2.486 263 K HA -0.093 4.229 4.320 0.002 0.000 0.194 263 K C 0.025 176.557 176.600 -0.114 0.000 1.033 263 K CA 0.499 56.733 56.287 -0.088 0.000 1.004 263 K CB -0.112 32.359 32.500 -0.048 0.000 0.798 263 K HN 0.161 nan 8.250 nan 0.000 0.495 264 D N 0.393 120.693 120.400 -0.167 0.000 2.716 264 D HA -0.165 4.476 4.640 0.002 0.000 0.239 264 D C 0.204 176.448 176.300 -0.094 0.000 1.125 264 D CA 0.241 54.148 54.000 -0.155 0.000 0.681 264 D CB -1.272 39.442 40.800 -0.143 0.000 1.070 264 D HN 0.181 nan 8.370 nan 0.000 0.432 265 L N 0.295 121.472 121.223 -0.077 0.000 2.446 265 L HA 0.120 4.461 4.340 0.002 0.000 0.219 265 L C 1.362 178.210 176.870 -0.037 0.000 1.116 265 L CA 0.508 55.320 54.840 -0.047 0.000 0.844 265 L CB -0.143 41.896 42.059 -0.034 0.000 0.970 265 L HN 0.190 nan 8.230 nan 0.000 0.457 266 K N 0.764 121.138 120.400 -0.043 0.000 3.148 266 K HA -0.200 4.121 4.320 0.002 0.000 0.267 266 K C -0.212 176.382 176.600 -0.009 0.000 0.996 266 K CA 0.603 56.874 56.287 -0.026 0.000 0.737 266 K CB -1.401 31.084 32.500 -0.024 0.000 1.308 266 K HN 0.281 nan 8.250 nan 0.000 0.470 267 K N 0.697 121.093 120.400 -0.007 0.000 2.237 267 K HA 0.195 4.516 4.320 0.002 0.000 0.270 267 K C 0.291 176.898 176.600 0.011 0.000 1.015 267 K CA -0.407 55.881 56.287 0.002 0.000 0.949 267 K CB 1.085 33.586 32.500 0.001 0.000 0.976 267 K HN -0.068 nan 8.250 nan 0.000 0.472 268 V N 5.658 125.582 119.914 0.016 0.000 2.387 268 V HA 0.170 4.291 4.120 0.002 0.000 0.260 268 V C -0.063 176.037 176.094 0.011 0.000 1.054 268 V CA -0.172 62.143 62.300 0.026 0.000 0.967 268 V CB -0.337 31.511 31.823 0.043 0.000 1.036 268 V HN 0.503 nan 8.190 nan 0.000 0.481 269 L N 5.876 127.109 121.223 0.017 0.000 2.410 269 L HA 0.594 4.935 4.340 0.002 0.000 0.270 269 L C -0.343 176.533 176.870 0.009 0.000 0.983 269 L CA -0.648 54.193 54.840 0.001 0.000 0.822 269 L CB 2.520 44.587 42.059 0.013 0.000 1.285 269 L HN 0.413 nan 8.230 nan 0.000 0.409 270 I N 2.455 123.013 120.570 -0.019 0.000 2.421 270 I HA 0.199 4.370 4.170 0.002 0.000 0.291 270 I C -0.381 175.737 176.117 0.003 0.000 1.089 270 I CA 0.115 61.414 61.300 -0.002 0.000 1.354 270 I CB 0.219 38.200 38.000 -0.032 0.000 1.413 270 I HN 0.574 nan 8.210 nan 0.000 0.513 271 C N 3.329 122.647 119.300 0.029 0.000 3.080 271 C HA 0.408 4.869 4.460 0.002 0.000 0.307 271 C C 0.456 175.476 174.990 0.050 0.000 1.311 271 C CA -0.868 58.169 59.018 0.032 0.000 1.533 271 C CB 1.790 29.564 27.740 0.058 0.000 1.970 271 C HN 0.698 nan 8.230 nan 0.000 0.467 272 S N 0.943 116.681 115.700 0.064 0.000 2.481 272 S HA 0.542 5.013 4.470 0.002 0.000 0.276 272 S C -0.145 174.607 174.600 0.253 0.000 1.247 272 S CA 0.406 58.688 58.200 0.138 0.000 1.053 272 S CB 0.026 63.309 63.200 0.138 0.000 0.925 272 S HN 0.898 nan 8.310 nan 0.000 0.491 273 T N 3.737 118.355 114.554 0.106 0.000 2.787 273 T HA 0.450 4.801 4.350 0.002 0.000 0.297 273 T C -1.565 172.539 174.700 -0.993 0.000 1.221 273 T CA -0.725 61.206 62.100 -0.281 0.000 1.006 273 T CB 0.780 69.571 68.868 -0.128 0.000 1.328 273 T HN 0.475 nan 8.240 nan 0.000 0.509 274 L N 3.291 123.722 121.223 -1.320 0.000 2.369 274 L HA 0.508 4.849 4.340 0.002 0.000 0.279 274 L C -0.669 175.938 176.870 -0.438 0.000 1.108 274 L CA -0.043 54.110 54.840 -1.144 0.000 0.852 274 L CB -0.447 41.090 42.059 -0.870 0.000 1.169 274 L HN 0.535 nan 8.230 nan 0.000 0.452 275 L N 6.092 127.165 121.223 -0.249 0.000 2.319 275 L HA 0.267 4.608 4.340 0.002 0.000 0.280 275 L C 0.401 177.256 176.870 -0.026 0.000 1.099 275 L CA 0.058 54.871 54.840 -0.044 0.000 0.828 275 L CB 0.348 42.469 42.059 0.103 0.000 1.150 275 L HN 0.644 nan 8.230 nan 0.000 0.442 276 E N 2.795 122.982 120.200 -0.022 0.000 3.846 276 E HA 0.304 4.655 4.350 0.002 0.000 0.216 276 E C 0.752 177.344 176.600 -0.014 0.000 1.092 276 E CA 0.079 56.469 56.400 -0.016 0.000 1.370 276 E CB 1.032 30.713 29.700 -0.031 0.000 1.227 276 E HN 0.987 nan 8.360 nan 0.000 0.442 277 G N 1.037 109.841 108.800 0.006 0.000 2.255 277 G HA2 -0.237 3.724 3.960 0.002 0.000 0.196 277 G HA3 -0.237 3.724 3.960 0.002 0.000 0.196 277 G C 0.261 175.133 174.900 -0.047 0.000 0.998 277 G CA -0.691 44.399 45.100 -0.017 0.000 0.656 277 G HN 0.264 nan 8.290 nan 0.000 0.490 278 Q N -0.707 119.061 119.800 -0.054 0.000 2.364 278 Q HA 0.537 4.878 4.340 0.002 0.000 0.267 278 Q C 0.715 176.646 176.000 -0.115 0.000 0.999 278 Q CA 0.171 55.848 55.803 -0.210 0.000 0.886 278 Q CB 0.021 28.617 28.738 -0.236 0.000 1.243 278 Q HN 0.594 nan 8.270 nan 0.000 0.415 279 Y N -0.081 120.096 120.300 -0.206 0.000 4.705 279 Y HA -0.303 4.248 4.550 0.002 0.000 0.226 279 Y C 1.189 177.007 175.900 -0.137 0.000 1.039 279 Y CA 1.120 59.030 58.100 -0.316 0.000 1.968 279 Y CB -2.010 35.920 38.460 -0.884 0.000 1.614 279 Y HN 0.978 nan 8.280 nan 0.000 0.619 280 G N -1.241 107.538 108.800 -0.034 0.000 2.136 280 G HA2 -0.294 3.667 3.960 0.002 0.000 0.242 280 G HA3 -0.294 3.667 3.960 0.002 0.000 0.242 280 G C -0.212 174.566 174.900 -0.205 0.000 0.989 280 G CA 0.218 45.250 45.100 -0.113 0.000 0.682 280 G HN 0.674 nan 8.290 nan 0.000 0.522 281 H N -0.206 118.905 119.070 0.068 0.000 2.572 281 H HA 0.756 5.312 4.556 0.001 0.000 0.359 281 H C -0.481 174.893 175.328 0.076 0.000 1.134 281 H CA 0.094 56.208 56.048 0.110 0.000 1.187 281 H CB 2.209 32.102 29.762 0.219 0.000 1.597 281 H HN 0.182 nan 8.280 nan 0.000 0.524 282 S N 1.533 117.350 115.700 0.195 0.000 2.618 282 S HA 0.253 4.724 4.470 0.002 0.000 0.277 282 S C -1.072 173.598 174.600 0.117 0.000 1.138 282 S CA -0.801 57.466 58.200 0.112 0.000 0.844 282 S CB 1.833 65.069 63.200 0.059 0.000 1.127 282 S HN 0.775 nan 8.310 nan 0.000 0.474 286 F N 3.365 123.313 119.950 -0.003 0.000 2.404 286 F HA 0.826 5.353 4.527 0.001 0.000 0.339 286 F C 0.835 176.611 175.800 -0.041 0.000 1.105 286 F CA 0.151 58.138 58.000 -0.020 0.000 1.087 286 F CB 1.787 40.762 39.000 -0.042 0.000 1.143 286 F HN 0.469 nan 8.300 nan 0.000 0.491 287 G N 0.883 109.734 108.800 0.084 0.000 2.704 287 G HA2 0.498 4.459 3.960 0.002 0.000 0.293 287 G HA3 0.498 4.459 3.960 0.002 0.000 0.293 287 G C -0.972 173.933 174.900 0.008 0.000 1.421 287 G CA -0.776 44.315 45.100 -0.015 0.000 0.870 287 G HN 0.856 nan 8.290 nan 0.000 0.492 288 G N -0.602 108.155 108.800 -0.070 0.000 2.361 288 G HA2 0.529 4.490 3.960 0.002 0.000 0.260 288 G HA3 0.529 4.490 3.960 0.002 0.000 0.260 288 G C -0.132 174.788 174.900 0.033 0.000 1.261 288 G CA 0.671 45.757 45.100 -0.023 0.000 0.897 288 G HN 0.910 nan 8.290 nan 0.000 0.499 289 T N 3.169 117.771 114.554 0.080 0.000 2.886 289 T HA 0.520 4.872 4.350 0.002 0.000 0.330 289 T C -3.000 171.770 174.700 0.116 0.000 1.488 289 T CA -0.962 61.224 62.100 0.143 0.000 1.054 289 T CB 2.253 71.287 68.868 0.277 0.000 1.348 289 T HN 0.292 nan 8.240 nan 0.000 0.489 290 P HA 0.279 nan 4.420 nan 0.000 0.263 290 P C -0.308 177.042 177.300 0.083 0.000 1.195 290 P CA -0.026 63.137 63.100 0.104 0.000 0.762 290 P CB 0.380 32.170 31.700 0.150 0.000 0.799 291 V N 1.775 121.728 119.914 0.066 0.000 3.158 291 V HA 0.643 4.764 4.120 0.002 0.000 0.315 291 V C -0.417 175.707 176.094 0.050 0.000 1.148 291 V CA -1.112 61.223 62.300 0.058 0.000 1.042 291 V CB 2.131 33.994 31.823 0.067 0.000 1.101 291 V HN 0.182 nan 8.190 nan 0.000 0.448 292 V N 2.369 122.309 119.914 0.045 0.000 2.378 292 V HA 0.455 4.576 4.120 0.002 0.000 0.288 292 V C -0.270 175.844 176.094 0.034 0.000 1.016 292 V CA -0.319 62.000 62.300 0.032 0.000 0.840 292 V CB 1.136 32.971 31.823 0.020 0.000 0.994 292 V HN 0.712 nan 8.190 nan 0.000 0.431 293 L N 5.242 126.480 121.223 0.026 0.000 2.264 293 L HA 0.839 5.180 4.340 0.002 0.000 0.289 293 L C 0.795 177.639 176.870 -0.044 0.000 1.044 293 L CA 0.148 54.994 54.840 0.010 0.000 0.807 293 L CB 1.146 43.221 42.059 0.027 0.000 1.192 293 L HN 0.787 nan 8.230 nan 0.000 0.425 294 G N 0.966 109.718 108.800 -0.080 0.000 2.976 294 G HA2 0.497 4.458 3.960 0.002 0.000 0.276 294 G HA3 0.497 4.458 3.960 0.002 0.000 0.276 294 G C 0.453 175.185 174.900 -0.280 0.000 1.207 294 G CA 0.255 45.263 45.100 -0.152 0.000 0.803 294 G HN 0.502 nan 8.290 nan 0.000 0.572 295 A N -0.225 122.422 122.820 -0.288 0.000 1.969 295 A HA 0.022 4.343 4.320 0.002 0.000 0.218 295 A C 1.651 179.073 177.584 -0.271 0.000 1.169 295 A CA 1.568 53.361 52.037 -0.407 0.000 0.635 295 A CB -0.409 18.442 19.000 -0.249 0.000 0.810 295 A HN 0.445 nan 8.150 nan 0.000 0.445 296 N N -0.052 118.590 118.700 -0.096 0.000 2.370 296 N HA 0.221 4.962 4.740 0.002 0.000 0.198 296 N C 1.139 176.732 175.510 0.137 0.000 1.156 296 N CA 0.902 53.972 53.050 0.034 0.000 0.839 296 N CB 0.258 38.759 38.487 0.024 0.000 0.989 296 N HN 0.610 nan 8.380 nan 0.000 0.468 297 G N 0.673 109.561 108.800 0.147 0.000 2.514 297 G HA2 -0.319 3.642 3.960 0.002 0.000 0.265 297 G HA3 -0.319 3.642 3.960 0.002 0.000 0.265 297 G C -0.292 174.705 174.900 0.161 0.000 1.150 297 G CA -0.133 45.085 45.100 0.197 0.000 0.959 297 G HN 0.095 nan 8.290 nan 0.000 0.556 298 V N 2.983 123.058 119.914 0.270 0.000 2.400 298 V HA 0.278 4.399 4.120 0.002 0.000 0.263 298 V C 0.948 177.098 176.094 0.093 0.000 1.026 298 V CA 0.922 63.320 62.300 0.162 0.000 1.077 298 V CB 0.086 31.994 31.823 0.141 0.000 1.054 298 V HN 0.560 nan 8.190 nan 0.000 0.477 302 V N 2.723 122.640 119.914 0.005 0.000 2.334 302 V HA 0.471 4.592 4.120 0.002 0.000 0.281 302 V C -0.372 175.720 176.094 -0.003 0.000 1.016 302 V CA -0.435 61.870 62.300 0.008 0.000 0.832 302 V CB 1.000 32.818 31.823 -0.008 0.000 0.999 302 V HN 0.566 nan 8.190 nan 0.000 0.439 303 I N 4.186 124.767 120.570 0.017 0.000 2.342 303 I HA 0.348 4.519 4.170 0.002 0.000 0.291 303 I C 0.428 176.537 176.117 -0.014 0.000 1.010 303 I CA 0.022 61.321 61.300 -0.002 0.000 1.308 303 I CB 1.116 39.130 38.000 0.022 0.000 1.400 303 I HN 0.659 nan 8.210 nan 0.000 0.488 304 E N 7.390 127.514 120.200 -0.127 0.000 2.134 304 E HA 0.415 4.766 4.350 0.002 0.000 0.278 304 E C -1.133 175.321 176.600 -0.243 0.000 0.959 304 E CA -0.698 55.493 56.400 -0.347 0.000 0.783 304 E CB 0.995 30.370 29.700 -0.542 0.000 1.095 304 E HN 0.518 nan 8.360 nan 0.000 0.399 305 L N 4.180 125.332 121.223 -0.118 0.000 2.380 305 L HA 0.147 4.488 4.340 0.002 0.000 0.273 305 L C 0.523 177.384 176.870 -0.016 0.000 1.138 305 L CA -0.132 54.661 54.840 -0.078 0.000 0.832 305 L CB 0.824 42.754 42.059 -0.214 0.000 1.124 305 L HN 0.576 nan 8.230 nan 0.000 0.454 306 Q N 4.140 123.986 119.800 0.077 0.000 3.027 306 Q HA 0.298 4.639 4.340 0.002 0.000 0.260 306 Q C -0.733 175.358 176.000 0.151 0.000 1.379 306 Q CA -0.159 55.684 55.803 0.068 0.000 1.038 306 Q CB 0.125 28.896 28.738 0.054 0.000 1.578 306 Q HN 0.493 nan 8.270 nan 0.000 0.571 307 L N 2.007 123.319 121.223 0.149 0.000 2.426 307 L HA 0.107 4.448 4.340 0.002 0.000 0.271 307 L C 0.732 177.672 176.870 0.116 0.000 1.169 307 L CA -0.540 54.413 54.840 0.188 0.000 0.836 307 L CB 0.060 42.233 42.059 0.191 0.000 1.112 307 L HN 0.517 nan 8.230 nan 0.000 0.465 308 N N 0.072 118.838 118.700 0.111 0.000 2.347 308 N HA 0.018 4.759 4.740 0.002 0.000 0.253 308 N C 0.884 176.440 175.510 0.077 0.000 1.274 308 N CA -0.078 53.016 53.050 0.073 0.000 0.941 308 N CB 0.496 39.017 38.487 0.056 0.000 1.200 308 N HN 0.600 nan 8.380 nan 0.000 0.514 309 S N -0.733 115.002 115.700 0.059 0.000 2.383 309 S HA -0.237 4.234 4.470 0.002 0.000 0.229 309 S C 1.248 175.891 174.600 0.072 0.000 1.030 309 S CA 1.251 59.487 58.200 0.059 0.000 1.002 309 S CB -0.621 62.605 63.200 0.043 0.000 0.829 309 S HN 0.636 nan 8.310 nan 0.000 0.467 310 E N 1.621 121.863 120.200 0.071 0.000 2.051 310 E HA -0.078 4.273 4.350 0.002 0.000 0.192 310 E C 2.188 178.844 176.600 0.093 0.000 0.991 310 E CA 1.708 58.153 56.400 0.074 0.000 0.799 310 E CB -0.265 29.476 29.700 0.067 0.000 0.748 310 E HN 0.791 nan 8.360 nan 0.000 0.449 311 E N 0.225 120.491 120.200 0.110 0.000 2.285 311 E HA -0.072 4.279 4.350 0.002 0.000 0.194 311 E C 1.788 178.483 176.600 0.158 0.000 0.997 311 E CA 0.442 56.922 56.400 0.134 0.000 0.845 311 E CB 0.074 29.870 29.700 0.160 0.000 0.782 311 E HN 0.031 nan 8.360 nan 0.000 0.491 312 K N 1.095 121.582 120.400 0.145 0.000 2.167 312 K HA 0.009 4.330 4.320 0.002 0.000 0.203 312 K C 2.070 178.783 176.600 0.188 0.000 1.052 312 K CA 0.852 57.238 56.287 0.166 0.000 0.956 312 K CB 0.025 32.594 32.500 0.116 0.000 0.735 312 K HN 0.089 nan 8.250 nan 0.000 0.451 313 A N 1.834 124.735 122.820 0.136 0.000 1.933 313 A HA -0.138 4.183 4.320 0.002 0.000 0.218 313 A C 1.931 179.588 177.584 0.120 0.000 1.175 313 A CA 1.355 53.464 52.037 0.119 0.000 0.628 313 A CB -0.254 18.796 19.000 0.084 0.000 0.814 313 A HN 0.142 nan 8.150 nan 0.000 0.444 314 K N -1.112 119.357 120.400 0.115 0.000 2.148 314 K HA -0.014 4.307 4.320 0.002 0.000 0.204 314 K C 1.585 178.227 176.600 0.070 0.000 1.050 314 K CA 0.932 57.266 56.287 0.078 0.000 0.942 314 K CB -0.736 31.801 32.500 0.062 0.000 0.724 314 K HN 0.569 nan 8.250 nan 0.000 0.446 315 F N 2.399 122.335 119.950 -0.023 0.000 2.171 315 F HA -0.208 4.320 4.527 0.002 0.000 0.300 315 F C 1.530 177.293 175.800 -0.061 0.000 1.090 315 F CA 1.469 59.419 58.000 -0.083 0.000 1.293 315 F CB 0.138 39.077 39.000 -0.101 0.000 1.013 315 F HN 0.036 nan 8.300 nan 0.000 0.486 316 D N 0.287 120.848 120.400 0.269 0.000 2.117 316 D HA -0.172 4.469 4.640 0.002 0.000 0.198 316 D C 2.105 178.450 176.300 0.075 0.000 0.982 316 D CA 1.433 55.586 54.000 0.255 0.000 0.828 316 D CB -0.467 40.491 40.800 0.265 0.000 0.967 316 D HN 0.446 nan 8.370 nan 0.000 0.464 317 E N 0.400 120.620 120.200 0.034 0.000 2.160 317 E HA -0.134 4.217 4.350 0.002 0.000 0.195 317 E C 1.967 178.522 176.600 -0.075 0.000 0.991 317 E CA 0.881 57.275 56.400 -0.010 0.000 0.810 317 E CB 0.028 29.723 29.700 -0.009 0.000 0.742 317 E HN 0.201 nan 8.360 nan 0.000 0.466 318 A N 1.219 123.945 122.820 -0.157 0.000 1.872 318 A HA -0.119 4.202 4.320 0.002 0.000 0.214 318 A C 2.065 179.498 177.584 -0.250 0.000 1.187 318 A CA 0.711 52.607 52.037 -0.235 0.000 0.614 318 A CB -0.220 18.556 19.000 -0.373 0.000 0.826 318 A HN 0.096 nan 8.150 nan 0.000 0.442 319 I N 0.287 120.661 120.570 -0.327 0.000 2.454 319 I HA -0.220 3.951 4.170 0.002 0.000 0.254 319 I C 2.742 178.791 176.117 -0.113 0.000 1.156 319 I CA 1.353 62.483 61.300 -0.283 0.000 1.433 319 I CB -1.492 36.189 38.000 -0.531 0.000 1.082 319 I HN 0.371 nan 8.210 nan 0.000 0.432 320 A N 0.316 123.100 122.820 -0.059 0.000 1.930 320 A HA -0.176 4.145 4.320 0.002 0.000 0.215 320 A C 2.281 179.853 177.584 -0.020 0.000 1.176 320 A CA 1.388 53.422 52.037 -0.005 0.000 0.632 320 A CB -0.400 18.612 19.000 0.020 0.000 0.819 320 A HN 0.356 nan 8.150 nan 0.000 0.445 321 E N -0.074 120.100 120.200 -0.044 0.000 2.150 321 E HA -0.101 4.250 4.350 0.002 0.000 0.193 321 E C 1.873 178.447 176.600 -0.044 0.000 0.985 321 E CA 1.927 58.301 56.400 -0.043 0.000 0.814 321 E CB -0.539 29.127 29.700 -0.057 0.000 0.752 321 E HN 0.466 nan 8.360 nan 0.000 0.466 322 T N 0.407 114.926 114.554 -0.058 0.000 2.737 322 T HA -0.097 4.254 4.350 0.002 0.000 0.265 322 T C 1.642 176.330 174.700 -0.021 0.000 1.038 322 T CA 1.535 63.608 62.100 -0.045 0.000 1.144 322 T CB -0.169 68.663 68.868 -0.059 0.000 0.866 322 T HN 0.167 nan 8.240 nan 0.000 0.434 323 K N 0.599 120.993 120.400 -0.010 0.000 2.147 323 K HA -0.045 4.276 4.320 0.002 0.000 0.205 323 K C 2.509 179.111 176.600 0.004 0.000 1.049 323 K CA 0.910 57.203 56.287 0.010 0.000 0.936 323 K CB -0.071 32.447 32.500 0.029 0.000 0.722 323 K HN 0.162 nan 8.250 nan 0.000 0.446 324 R N 0.642 121.139 120.500 -0.005 0.000 2.073 324 R HA -0.005 4.336 4.340 0.002 0.000 0.229 324 R C 2.028 178.318 176.300 -0.018 0.000 1.120 324 R CA 1.235 57.330 56.100 -0.007 0.000 0.967 324 R CB 0.011 30.306 30.300 -0.009 0.000 0.862 324 R HN 0.154 nan 8.270 nan 0.000 0.436 325 M N 0.064 119.649 119.600 -0.024 0.000 2.419 325 M HA -0.053 4.428 4.480 0.002 0.000 0.264 325 M C 2.135 178.410 176.300 -0.040 0.000 1.082 325 M CA 1.052 56.332 55.300 -0.033 0.000 1.119 325 M CB 0.065 32.646 32.600 -0.031 0.000 1.398 325 M HN 0.055 nan 8.290 nan 0.000 0.453 326 K N 0.908 121.291 120.400 -0.028 0.000 2.057 326 K HA -0.082 4.239 4.320 0.002 0.000 0.206 326 K C 1.969 178.547 176.600 -0.036 0.000 1.050 326 K CA 1.372 57.644 56.287 -0.026 0.000 0.935 326 K CB -0.011 32.487 32.500 -0.003 0.000 0.715 326 K HN 0.267 nan 8.250 nan 0.000 0.439 327 A N 0.926 123.731 122.820 -0.025 0.000 1.972 327 A HA -0.089 4.232 4.320 0.002 0.000 0.219 327 A C 1.877 179.410 177.584 -0.084 0.000 1.169 327 A CA 1.042 53.068 52.037 -0.018 0.000 0.635 327 A CB -0.476 18.527 19.000 0.006 0.000 0.810 327 A HN 0.306 nan 8.150 nan 0.000 0.446 328 L N -1.336 119.824 121.223 -0.105 0.000 2.622 328 L HA -0.025 4.316 4.340 0.002 0.000 0.233 328 L C 2.127 178.814 176.870 -0.306 0.000 1.156 328 L CA 0.645 55.393 54.840 -0.153 0.000 0.866 328 L CB -0.173 41.835 42.059 -0.084 0.000 0.980 328 L HN 0.487 nan 8.230 nan 0.000 0.448 329 A N -2.688 119.917 122.820 -0.358 0.000 2.456 329 A HA 0.233 4.554 4.320 0.002 0.000 0.237 329 A C 0.199 177.473 177.584 -0.517 0.000 1.217 329 A CA -0.332 51.456 52.037 -0.414 0.000 0.962 329 A CB 0.185 19.096 19.000 -0.147 0.000 1.079 329 A HN 0.465 nan 8.150 nan 0.000 0.536 330 H N 0.000 119.085 119.070 0.025 0.000 2.539 330 H HA 0.000 4.557 4.556 0.002 0.000 0.296 330 H CA 0.000 56.065 56.048 0.028 0.000 1.023 330 H CB 0.000 29.777 29.762 0.026 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496