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 2chu_1_B DATA FIRST_RESID 25 DATA SEQUENCE PISMSDEGDS FLVKDSLGEN KIPKNPSKVV ILDLGILDTF DALKLNDKVV DATA SEQUENCE GVPAKNLPKY LQQFKNKPSV GGVQQVDFEA INALKPDLII ISGRQSKFYD DATA SEQUENCE KLKEIAPTLF VGLDNANFLS SFENNVLSVA KLYGLEKEAL EKISDIKNEI DATA SEQUENCE EKAKSIVDED KKALIILTNS NKISAFGPQS RFGIIHDVLG INAVDENIKV DATA SEQUENCE XXXGKSINSE FILEKNPDYI FVVDRNVILG NKERAQGILD NALVAKTKAA DATA SEQUENCE QNKKIIYLDP EYWYLASGNG LESLKTMILE IKNAVK 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.306 177.300 0.011 0.000 1.155 25 P CA 0.000 63.105 63.100 0.008 0.000 0.800 25 P CB 0.000 31.702 31.700 0.003 0.000 0.726 26 I N 1.045 121.613 120.570 -0.002 0.000 2.428 26 I HA 0.596 4.769 4.170 0.005 0.000 0.296 26 I C 0.156 176.265 176.117 -0.012 0.000 0.985 26 I CA -0.353 60.945 61.300 -0.003 0.000 1.260 26 I CB 1.716 39.703 38.000 -0.022 0.000 1.389 26 I HN 0.438 nan 8.210 nan 0.000 0.484 27 S N 6.152 121.851 115.700 -0.002 0.000 2.571 27 S HA 0.742 5.215 4.470 0.005 0.000 0.284 27 S C -0.886 173.723 174.600 0.015 0.000 1.128 27 S CA -0.945 57.257 58.200 0.003 0.000 0.970 27 S CB 1.771 64.980 63.200 0.014 0.000 1.039 27 S HN 0.531 nan 8.310 nan 0.000 0.485 28 M N 2.904 122.514 119.600 0.017 0.000 2.508 28 M HA 0.610 5.093 4.480 0.005 0.000 0.327 28 M C -0.505 175.885 176.300 0.150 0.000 1.160 28 M CA -0.268 55.078 55.300 0.076 0.000 0.980 28 M CB 2.462 35.031 32.600 -0.050 0.000 1.693 28 M HN 0.917 nan 8.290 nan 0.000 0.452 29 S N 0.358 116.188 115.700 0.216 0.000 2.614 29 S HA 0.375 4.848 4.470 0.005 0.000 0.288 29 S C -1.231 173.452 174.600 0.138 0.000 1.137 29 S CA -1.068 57.226 58.200 0.156 0.000 0.992 29 S CB 1.405 64.651 63.200 0.076 0.000 1.026 29 S HN 0.697 nan 8.310 nan 0.000 0.486 30 D N 2.425 122.845 120.400 0.034 0.000 2.342 30 D HA 0.104 4.747 4.640 0.005 0.000 0.260 30 D C 0.017 176.184 176.300 -0.221 0.000 1.278 30 D CA 0.088 53.910 54.000 -0.296 0.000 0.910 30 D CB 0.618 41.253 40.800 -0.274 0.000 1.079 30 D HN 0.614 nan 8.370 nan 0.000 0.496 31 E N 3.088 123.140 120.200 -0.247 0.000 2.723 31 E HA 0.345 4.699 4.350 0.005 0.000 0.219 31 E C 1.109 177.611 176.600 -0.164 0.000 1.060 31 E CA -0.386 55.926 56.400 -0.146 0.000 1.291 31 E CB 0.583 30.235 29.700 -0.080 0.000 1.265 31 E HN 0.742 nan 8.360 nan 0.000 0.438 32 G N 3.120 111.793 108.800 -0.212 0.000 3.355 32 G HA2 -0.278 3.686 3.960 0.005 0.000 0.247 32 G HA3 -0.278 3.686 3.960 0.005 0.000 0.247 32 G C 0.291 175.082 174.900 -0.181 0.000 1.818 32 G CA 0.032 45.034 45.100 -0.163 0.000 1.309 32 G HN 0.362 nan 8.290 nan 0.000 0.546 33 D N 1.457 121.773 120.400 -0.140 0.000 2.358 33 D HA 0.449 5.093 4.640 0.005 0.000 0.224 33 D C 0.890 177.113 176.300 -0.130 0.000 1.123 33 D CA 1.307 55.236 54.000 -0.118 0.000 0.833 33 D CB 0.136 40.895 40.800 -0.069 0.000 0.946 33 D HN 1.412 nan 8.370 nan 0.000 0.505 34 S N -1.623 113.948 115.700 -0.215 0.000 2.683 34 S HA 0.645 5.119 4.470 0.005 0.000 0.269 34 S C -1.746 172.658 174.600 -0.327 0.000 1.165 34 S CA -1.024 57.085 58.200 -0.152 0.000 0.840 34 S CB 0.588 63.761 63.200 -0.047 0.000 1.169 34 S HN -0.039 nan 8.310 nan 0.000 0.490 35 F N 0.308 120.238 119.950 -0.034 0.000 2.576 35 F HA 0.701 5.231 4.527 0.005 0.000 0.313 35 F C -0.708 175.083 175.800 -0.014 0.000 1.078 35 F CA -0.864 57.120 58.000 -0.026 0.000 0.921 35 F CB 2.039 41.019 39.000 -0.034 0.000 1.232 35 F HN 0.609 nan 8.300 nan 0.000 0.459 36 L N 4.212 125.547 121.223 0.187 0.000 2.264 36 L HA 0.670 5.013 4.340 0.005 0.000 0.287 36 L C -1.258 175.687 176.870 0.126 0.000 1.039 36 L CA -0.455 54.453 54.840 0.114 0.000 0.829 36 L CB 0.598 42.697 42.059 0.067 0.000 1.211 36 L HN 0.322 nan 8.230 nan 0.000 0.427 37 V N 5.516 125.493 119.914 0.104 0.000 2.384 37 V HA 0.494 4.617 4.120 0.005 0.000 0.287 37 V C -0.126 176.007 176.094 0.064 0.000 1.020 37 V CA -0.740 61.604 62.300 0.073 0.000 0.850 37 V CB 1.319 33.172 31.823 0.051 0.000 0.987 37 V HN 0.682 nan 8.190 nan 0.000 0.436 38 K N 3.833 124.263 120.400 0.050 0.000 2.182 38 K HA 0.727 5.050 4.320 0.005 0.000 0.262 38 K C -0.940 175.684 176.600 0.040 0.000 0.957 38 K CA -0.778 55.536 56.287 0.044 0.000 0.842 38 K CB 1.902 34.422 32.500 0.032 0.000 1.099 38 K HN 0.859 nan 8.250 nan 0.000 0.438 39 D N -0.449 119.976 120.400 0.042 0.000 2.837 39 D HA 0.172 4.815 4.640 0.005 0.000 0.294 39 D C 0.363 176.658 176.300 -0.008 0.000 1.158 39 D CA -0.826 53.204 54.000 0.050 0.000 1.073 39 D CB 0.207 41.081 40.800 0.124 0.000 1.419 39 D HN 0.172 nan 8.370 nan 0.000 0.584 40 S N -1.023 114.667 115.700 -0.016 0.000 2.400 40 S HA -0.067 4.406 4.470 0.005 0.000 0.232 40 S C 1.729 176.151 174.600 -0.297 0.000 1.025 40 S CA 0.945 59.057 58.200 -0.146 0.000 0.993 40 S CB -0.433 62.659 63.200 -0.180 0.000 0.808 40 S HN 0.420 nan 8.310 nan 0.000 0.478 41 L N -0.122 120.856 121.223 -0.407 0.000 2.408 41 L HA 0.357 4.701 4.340 0.005 0.000 0.215 41 L C 1.276 177.918 176.870 -0.379 0.000 1.081 41 L CA 0.359 54.831 54.840 -0.614 0.000 0.840 41 L CB -0.152 41.201 42.059 -1.178 0.000 1.002 41 L HN 0.476 nan 8.230 nan 0.000 0.468 42 G N -0.429 108.289 108.800 -0.136 0.000 2.323 42 G HA2 0.129 4.092 3.960 0.005 0.000 0.291 42 G HA3 0.129 4.092 3.960 0.005 0.000 0.291 42 G C -1.700 173.250 174.900 0.084 0.000 1.278 42 G CA -0.767 44.350 45.100 0.027 0.000 0.860 42 G HN -0.054 nan 8.290 nan 0.000 0.504 43 E N 0.096 120.353 120.200 0.095 0.000 2.191 43 E HA 0.544 4.897 4.350 0.005 0.000 0.278 43 E C -0.853 175.805 176.600 0.097 0.000 0.972 43 E CA -0.471 55.979 56.400 0.082 0.000 0.804 43 E CB 1.494 31.228 29.700 0.058 0.000 1.110 43 E HN 0.396 nan 8.360 nan 0.000 0.394 44 N N 0.420 119.173 118.700 0.089 0.000 2.242 44 N HA 0.348 5.092 4.740 0.005 0.000 0.292 44 N C -1.086 174.465 175.510 0.068 0.000 1.125 44 N CA -0.702 52.393 53.050 0.075 0.000 0.783 44 N CB 1.433 39.968 38.487 0.081 0.000 1.558 44 N HN 0.362 nan 8.380 nan 0.000 0.472 45 K N 1.161 121.593 120.400 0.054 0.000 2.262 45 K HA 0.532 4.856 4.320 0.005 0.000 0.282 45 K C -0.582 176.052 176.600 0.057 0.000 1.066 45 K CA -0.225 56.095 56.287 0.054 0.000 0.901 45 K CB -0.574 31.945 32.500 0.031 0.000 1.089 45 K HN 0.597 nan 8.250 nan 0.000 0.476 46 I N 4.553 125.174 120.570 0.085 0.000 2.378 46 I HA 0.311 4.484 4.170 0.005 0.000 0.291 46 I C -2.331 173.840 176.117 0.090 0.000 0.992 46 I CA -2.581 58.764 61.300 0.075 0.000 1.154 46 I CB 2.280 40.320 38.000 0.065 0.000 1.315 46 I HN 0.436 nan 8.210 nan 0.000 0.448 47 P HA 0.078 nan 4.420 nan 0.000 0.270 47 P C -0.778 176.543 177.300 0.034 0.000 1.223 47 P CA -0.377 62.738 63.100 0.026 0.000 0.785 47 P CB 0.505 32.208 31.700 0.004 0.000 0.923 48 K N 1.816 122.232 120.400 0.026 0.000 2.350 48 K HA 0.074 4.397 4.320 0.005 0.000 0.279 48 K C 0.152 176.692 176.600 -0.099 0.000 1.027 48 K CA 0.183 56.480 56.287 0.016 0.000 0.969 48 K CB -0.535 31.975 32.500 0.017 0.000 0.954 48 K HN 0.435 nan 8.250 nan 0.000 0.474 49 N N 1.535 120.062 118.700 -0.287 0.000 2.688 49 N HA -0.140 4.603 4.740 0.005 0.000 0.258 49 N C -2.713 172.718 175.510 -0.132 0.000 1.016 49 N CA -0.229 52.628 53.050 -0.322 0.000 0.747 49 N CB -0.983 37.505 38.487 0.001 0.000 0.895 49 N HN 0.389 nan 8.380 nan 0.000 0.543 50 P HA -0.015 nan 4.420 nan 0.000 0.263 50 P C 0.369 177.770 177.300 0.168 0.000 1.195 50 P CA 0.195 63.303 63.100 0.013 0.000 0.762 50 P CB 1.525 33.240 31.700 0.025 0.000 0.799 51 S N 2.768 118.542 115.700 0.123 0.000 2.439 51 S HA 0.051 4.524 4.470 0.005 0.000 0.224 51 S C 0.515 175.186 174.600 0.117 0.000 1.029 51 S CA 0.734 59.014 58.200 0.132 0.000 0.946 51 S CB -0.015 63.235 63.200 0.083 0.000 0.797 51 S HN 0.328 nan 8.310 nan 0.000 0.504 52 K N 2.017 122.470 120.400 0.088 0.000 2.527 52 K HA 0.423 4.746 4.320 0.005 0.000 0.240 52 K C -1.594 175.034 176.600 0.047 0.000 0.989 52 K CA -0.294 56.029 56.287 0.059 0.000 0.985 52 K CB 1.864 34.384 32.500 0.033 0.000 1.221 52 K HN 0.034 nan 8.250 nan 0.000 0.458 53 V N 3.172 123.112 119.914 0.043 0.000 2.398 53 V HA 0.262 4.385 4.120 0.005 0.000 0.286 53 V C 0.114 176.139 176.094 -0.115 0.000 1.026 53 V CA -1.015 61.275 62.300 -0.016 0.000 0.868 53 V CB 1.640 33.470 31.823 0.012 0.000 0.982 53 V HN 0.327 nan 8.190 nan 0.000 0.443 54 V N 6.827 126.671 119.914 -0.117 0.000 2.364 54 V HA 0.449 4.573 4.120 0.005 0.000 0.272 54 V C -0.037 175.936 176.094 -0.203 0.000 1.036 54 V CA -0.133 62.073 62.300 -0.157 0.000 0.880 54 V CB 1.158 32.910 31.823 -0.118 0.000 0.991 54 V HN 0.673 nan 8.190 nan 0.000 0.460 55 I N 5.793 126.196 120.570 -0.279 0.000 2.406 55 I HA 0.370 4.543 4.170 0.005 0.000 0.290 55 I C 0.392 176.352 176.117 -0.262 0.000 0.999 55 I CA -0.278 60.832 61.300 -0.318 0.000 1.124 55 I CB 2.064 39.761 38.000 -0.505 0.000 1.289 55 I HN 0.511 nan 8.210 nan 0.000 0.441 56 L N 3.370 124.473 121.223 -0.200 0.000 2.701 56 L HA 0.258 4.601 4.340 0.005 0.000 0.238 56 L C 0.160 176.944 176.870 -0.144 0.000 1.106 56 L CA 0.099 54.843 54.840 -0.160 0.000 0.898 56 L CB 0.246 42.236 42.059 -0.116 0.000 1.188 56 L HN 0.546 nan 8.230 nan 0.000 0.508 57 D N 0.230 120.534 120.400 -0.159 0.000 2.313 57 D HA 0.216 4.859 4.640 0.005 0.000 0.239 57 D C 1.048 177.248 176.300 -0.166 0.000 1.142 57 D CA -0.109 53.802 54.000 -0.148 0.000 0.847 57 D CB 1.207 41.916 40.800 -0.151 0.000 1.082 57 D HN -0.022 nan 8.370 nan 0.000 0.480 58 L N 3.268 124.409 121.223 -0.137 0.000 2.109 58 L HA 0.082 4.425 4.340 0.005 0.000 0.207 58 L C 2.491 179.308 176.870 -0.088 0.000 1.086 58 L CA 1.051 55.803 54.840 -0.147 0.000 0.760 58 L CB -0.411 41.577 42.059 -0.119 0.000 0.910 58 L HN 0.649 nan 8.230 nan 0.000 0.437 59 G N 0.709 109.496 108.800 -0.022 0.000 2.491 59 G HA2 -0.273 3.690 3.960 0.005 0.000 0.218 59 G HA3 -0.273 3.690 3.960 0.005 0.000 0.218 59 G C 1.486 176.395 174.900 0.015 0.000 1.180 59 G CA 0.701 45.826 45.100 0.041 0.000 0.774 59 G HN 0.190 nan 8.290 nan 0.000 0.562 60 I N 0.448 120.990 120.570 -0.048 0.000 2.454 60 I HA -0.064 4.109 4.170 0.005 0.000 0.254 60 I C 2.556 178.660 176.117 -0.023 0.000 1.156 60 I CA 0.746 62.028 61.300 -0.030 0.000 1.433 60 I CB -0.741 37.216 38.000 -0.072 0.000 1.082 60 I HN 0.173 nan 8.210 nan 0.000 0.432 61 L N 1.623 122.749 121.223 -0.162 0.000 2.179 61 L HA -0.157 4.186 4.340 0.005 0.000 0.208 61 L C 1.933 178.764 176.870 -0.065 0.000 1.096 61 L CA 1.776 56.434 54.840 -0.303 0.000 0.779 61 L CB -0.620 41.128 42.059 -0.518 0.000 0.922 61 L HN 0.328 nan 8.230 nan 0.000 0.443 62 D N -2.732 117.686 120.400 0.030 0.000 2.269 62 D HA -0.149 4.494 4.640 0.005 0.000 0.208 62 D C 1.646 178.056 176.300 0.184 0.000 0.963 62 D CA 1.412 55.513 54.000 0.168 0.000 0.864 62 D CB -0.475 40.496 40.800 0.284 0.000 0.936 62 D HN 0.235 nan 8.370 nan 0.000 0.505 63 T N -0.677 113.969 114.554 0.152 0.000 2.812 63 T HA 0.015 4.369 4.350 0.005 0.000 0.264 63 T C 1.418 176.191 174.700 0.120 0.000 1.042 63 T CA 0.654 62.821 62.100 0.112 0.000 1.140 63 T CB -0.533 68.363 68.868 0.046 0.000 0.870 63 T HN 0.159 nan 8.240 nan 0.000 0.445 64 F N 1.461 121.388 119.950 -0.040 0.000 2.202 64 F HA -0.126 4.405 4.527 0.006 0.000 0.301 64 F C 2.282 178.103 175.800 0.034 0.000 1.082 64 F CA 1.169 59.141 58.000 -0.047 0.000 1.313 64 F CB -0.122 38.838 39.000 -0.066 0.000 1.024 64 F HN 0.194 nan 8.300 nan 0.000 0.495 65 D N -0.141 120.447 120.400 0.313 0.000 2.103 65 D HA -0.129 4.514 4.640 0.005 0.000 0.199 65 D C 2.232 178.591 176.300 0.099 0.000 0.978 65 D CA 1.174 55.310 54.000 0.227 0.000 0.829 65 D CB -0.162 40.803 40.800 0.276 0.000 0.981 65 D HN 0.116 nan 8.370 nan 0.000 0.464 66 A N 0.135 123.013 122.820 0.098 0.000 1.948 66 A HA -0.117 4.207 4.320 0.005 0.000 0.220 66 A C 2.051 179.636 177.584 0.001 0.000 1.177 66 A CA 1.133 53.202 52.037 0.054 0.000 0.636 66 A CB -0.772 18.267 19.000 0.066 0.000 0.815 66 A HN 0.406 nan 8.150 nan 0.000 0.449 67 L N -1.314 119.884 121.223 -0.042 0.000 2.653 67 L HA 0.126 4.469 4.340 0.005 0.000 0.232 67 L C 0.009 176.808 176.870 -0.117 0.000 1.169 67 L CA -0.076 54.700 54.840 -0.108 0.000 0.951 67 L CB -0.137 41.796 42.059 -0.210 0.000 1.181 67 L HN 0.318 nan 8.230 nan 0.000 0.460 68 K N 0.321 120.685 120.400 -0.060 0.000 3.148 68 K HA -0.197 4.126 4.320 0.005 0.000 0.267 68 K C 0.321 176.870 176.600 -0.084 0.000 0.996 68 K CA 0.378 56.634 56.287 -0.052 0.000 0.737 68 K CB -1.667 30.803 32.500 -0.050 0.000 1.308 68 K HN 0.369 nan 8.250 nan 0.000 0.470 69 L N -0.519 120.655 121.223 -0.082 0.000 2.857 69 L HA 0.105 4.448 4.340 0.005 0.000 0.249 69 L C 1.596 178.548 176.870 0.137 0.000 1.172 69 L CA -0.412 54.363 54.840 -0.109 0.000 0.980 69 L CB -0.033 41.741 42.059 -0.475 0.000 1.299 69 L HN 0.268 nan 8.230 nan 0.000 0.535 70 N N 1.096 119.896 118.700 0.168 0.000 2.111 70 N HA -0.246 4.497 4.740 0.005 0.000 0.197 70 N C 0.593 176.222 175.510 0.197 0.000 1.011 70 N CA 2.046 55.244 53.050 0.246 0.000 0.880 70 N CB -0.021 38.484 38.487 0.029 0.000 1.031 70 N HN 0.432 nan 8.380 nan 0.000 0.444 71 D N 0.376 120.839 120.400 0.104 0.000 2.347 71 D HA -0.010 4.633 4.640 0.005 0.000 0.215 71 D C 1.560 177.921 176.300 0.101 0.000 0.976 71 D CA 0.574 54.623 54.000 0.083 0.000 0.884 71 D CB -0.031 40.796 40.800 0.045 0.000 0.915 71 D HN 0.065 nan 8.370 nan 0.000 0.526 72 K N 0.015 120.494 120.400 0.133 0.000 2.283 72 K HA 0.035 4.358 4.320 0.005 0.000 0.202 72 K C 0.204 176.890 176.600 0.144 0.000 1.048 72 K CA 0.213 56.606 56.287 0.176 0.000 0.948 72 K CB 0.052 32.710 32.500 0.264 0.000 0.742 72 K HN -0.006 nan 8.250 nan 0.000 0.458 73 V N 1.652 121.637 119.914 0.118 0.000 2.461 73 V HA 0.040 4.163 4.120 0.005 0.000 0.275 73 V C 1.160 177.259 176.094 0.008 0.000 1.047 73 V CA -0.235 62.069 62.300 0.006 0.000 0.955 73 V CB 1.442 33.232 31.823 -0.055 0.000 0.988 73 V HN 0.045 nan 8.190 nan 0.000 0.471 74 V N 1.742 121.634 119.914 -0.037 0.000 3.455 74 V HA 0.643 4.766 4.120 0.005 0.000 0.250 74 V C 0.768 176.832 176.094 -0.049 0.000 1.230 74 V CA 0.744 63.030 62.300 -0.023 0.000 1.105 74 V CB 0.175 31.988 31.823 -0.017 0.000 0.850 74 V HN 0.860 nan 8.190 nan 0.000 0.461 75 G N 0.232 108.974 108.800 -0.098 0.000 2.733 75 G HA2 0.654 4.617 3.960 0.005 0.000 0.297 75 G HA3 0.654 4.617 3.960 0.005 0.000 0.297 75 G C -1.423 173.369 174.900 -0.181 0.000 1.422 75 G CA 0.058 45.088 45.100 -0.116 0.000 0.942 75 G HN 1.095 nan 8.290 nan 0.000 0.510 76 V N -1.496 118.315 119.914 -0.171 0.000 3.159 76 V HA 0.935 5.058 4.120 0.005 0.000 0.308 76 V C -2.954 173.042 176.094 -0.164 0.000 1.190 76 V CA -2.881 59.289 62.300 -0.216 0.000 1.037 76 V CB 2.492 34.166 31.823 -0.249 0.000 1.060 76 V HN 0.521 nan 8.190 nan 0.000 0.437 77 P HA 0.454 nan 4.420 nan 0.000 0.266 77 P C 0.565 177.807 177.300 -0.097 0.000 1.586 77 P CA 0.141 63.164 63.100 -0.127 0.000 1.088 77 P CB 0.945 32.569 31.700 -0.125 0.000 1.584 78 A N 5.085 127.859 122.820 -0.077 0.000 1.933 78 A HA -0.213 4.110 4.320 0.005 0.000 0.218 78 A C 1.925 179.485 177.584 -0.039 0.000 1.175 78 A CA 1.576 53.581 52.037 -0.052 0.000 0.628 78 A CB -0.745 18.232 19.000 -0.039 0.000 0.814 78 A HN 0.501 nan 8.150 nan 0.000 0.444 79 K N -1.054 119.323 120.400 -0.038 0.000 2.365 79 K HA -0.013 4.310 4.320 0.005 0.000 0.199 79 K C -0.114 176.478 176.600 -0.013 0.000 1.045 79 K CA 1.223 57.498 56.287 -0.021 0.000 0.962 79 K CB -0.085 32.405 32.500 -0.017 0.000 0.759 79 K HN 0.293 nan 8.250 nan 0.000 0.469 80 N N 1.344 120.029 118.700 -0.026 0.000 2.598 80 N HA 0.118 4.861 4.740 0.005 0.000 0.309 80 N C -1.436 174.048 175.510 -0.042 0.000 1.645 80 N CA -0.343 52.697 53.050 -0.017 0.000 0.936 80 N CB 0.909 39.389 38.487 -0.012 0.000 1.323 80 N HN 0.103 nan 8.380 nan 0.000 0.497 81 L N 2.106 123.302 121.223 -0.046 0.000 2.260 81 L HA 0.479 4.823 4.340 0.005 0.000 0.289 81 L C -2.319 174.509 176.870 -0.071 0.000 1.057 81 L CA -1.545 53.249 54.840 -0.076 0.000 0.811 81 L CB 0.688 42.711 42.059 -0.060 0.000 1.184 81 L HN -0.020 nan 8.230 nan 0.000 0.429 82 P HA 0.089 nan 4.420 nan 0.000 0.268 82 P C 0.145 177.404 177.300 -0.067 0.000 1.208 82 P CA -0.122 62.929 63.100 -0.083 0.000 0.777 82 P CB 0.551 32.135 31.700 -0.195 0.000 0.875 83 K N 1.230 121.657 120.400 0.045 0.000 2.113 83 K HA -0.216 4.107 4.320 0.005 0.000 0.208 83 K C 1.869 178.520 176.600 0.085 0.000 1.047 83 K CA 1.990 58.320 56.287 0.071 0.000 0.928 83 K CB -0.619 31.950 32.500 0.115 0.000 0.716 83 K HN 0.647 nan 8.250 nan 0.000 0.446 84 Y N -0.459 119.829 120.300 -0.019 0.000 2.616 84 Y HA 0.118 4.671 4.550 0.005 0.000 0.296 84 Y C 0.883 176.788 175.900 0.008 0.000 1.154 84 Y CA 0.368 58.465 58.100 -0.005 0.000 1.325 84 Y CB -0.084 38.347 38.460 -0.049 0.000 1.007 84 Y HN -0.107 nan 8.280 nan 0.000 0.542 85 L N 1.213 122.222 121.223 -0.357 0.000 3.218 85 L HA 0.241 4.585 4.340 0.005 0.000 0.279 85 L C 1.128 177.975 176.870 -0.038 0.000 1.287 85 L CA -0.114 54.596 54.840 -0.215 0.000 1.024 85 L CB 0.289 42.154 42.059 -0.325 0.000 1.409 85 L HN 0.125 nan 8.230 nan 0.000 0.580 86 Q N 0.840 120.608 119.800 -0.053 0.000 2.435 86 Q HA -0.094 4.249 4.340 0.005 0.000 0.207 86 Q C 1.967 177.926 176.000 -0.069 0.000 0.956 86 Q CA 0.541 56.324 55.803 -0.033 0.000 0.917 86 Q CB 0.215 28.943 28.738 -0.018 0.000 0.997 86 Q HN 0.634 nan 8.270 nan 0.000 0.497 87 Q N -0.606 119.102 119.800 -0.153 0.000 2.561 87 Q HA -0.119 4.224 4.340 0.005 0.000 0.217 87 Q C 0.413 176.165 176.000 -0.414 0.000 0.980 87 Q CA 0.988 56.618 55.803 -0.288 0.000 0.927 87 Q CB -0.238 28.267 28.738 -0.388 0.000 0.980 87 Q HN 0.297 nan 8.270 nan 0.000 0.525 88 F N 0.483 120.387 119.950 -0.077 0.000 2.653 88 F HA 0.349 4.879 4.527 0.006 0.000 0.304 88 F C 1.774 177.529 175.800 -0.074 0.000 1.092 88 F CA -0.665 57.286 58.000 -0.081 0.000 1.279 88 F CB 0.389 39.323 39.000 -0.110 0.000 1.044 88 F HN -0.080 nan 8.300 nan 0.000 0.564 89 K N 0.452 120.889 120.400 0.062 0.000 2.163 89 K HA -0.232 4.091 4.320 0.005 0.000 0.210 89 K C 1.081 177.692 176.600 0.019 0.000 1.048 89 K CA 1.566 57.867 56.287 0.024 0.000 0.928 89 K CB -0.087 32.411 32.500 -0.002 0.000 0.716 89 K HN 0.251 nan 8.250 nan 0.000 0.459 90 N N 0.151 118.863 118.700 0.021 0.000 2.184 90 N HA 0.009 4.752 4.740 0.005 0.000 0.206 90 N C -0.489 175.034 175.510 0.020 0.000 1.151 90 N CA 0.137 53.193 53.050 0.010 0.000 0.878 90 N CB 0.629 39.114 38.487 -0.003 0.000 1.014 90 N HN 0.040 nan 8.380 nan 0.000 0.512 91 K N 1.858 122.287 120.400 0.047 0.000 2.295 91 K HA 0.244 4.567 4.320 0.005 0.000 0.270 91 K C -2.291 174.311 176.600 0.003 0.000 1.011 91 K CA -1.439 54.873 56.287 0.041 0.000 0.953 91 K CB -0.036 32.510 32.500 0.076 0.000 0.956 91 K HN -0.086 nan 8.250 nan 0.000 0.477 92 P HA -0.091 nan 4.420 nan 0.000 0.263 92 P C -0.298 176.975 177.300 -0.046 0.000 1.168 92 P CA 0.500 63.584 63.100 -0.027 0.000 0.759 92 P CB 0.418 32.100 31.700 -0.030 0.000 0.782 93 S N 1.997 117.668 115.700 -0.048 0.000 2.513 93 S HA 0.262 4.735 4.470 0.005 0.000 0.276 93 S C 0.867 175.416 174.600 -0.084 0.000 1.254 93 S CA -0.665 57.496 58.200 -0.065 0.000 1.053 93 S CB 0.024 63.192 63.200 -0.053 0.000 0.958 93 S HN 0.306 nan 8.310 nan 0.000 0.491 94 V N 2.386 122.233 119.914 -0.113 0.000 3.319 94 V HA 0.728 4.851 4.120 0.005 0.000 0.317 94 V C 0.852 176.841 176.094 -0.175 0.000 1.411 94 V CA 0.544 62.757 62.300 -0.146 0.000 1.112 94 V CB -0.835 30.889 31.823 -0.165 0.000 1.031 94 V HN 1.140 nan 8.190 nan 0.000 0.448 95 G N -0.430 108.287 108.800 -0.138 0.000 2.236 95 G HA2 0.427 4.390 3.960 0.005 0.000 0.231 95 G HA3 0.427 4.390 3.960 0.005 0.000 0.231 95 G C -0.131 174.708 174.900 -0.102 0.000 1.334 95 G CA 0.068 45.088 45.100 -0.133 0.000 1.137 95 G HN 1.259 nan 8.290 nan 0.000 0.482 96 G N -1.880 106.866 108.800 -0.091 0.000 3.105 96 G HA2 0.741 4.704 3.960 0.005 0.000 0.277 96 G HA3 0.741 4.704 3.960 0.005 0.000 0.277 96 G C 1.258 176.123 174.900 -0.059 0.000 1.375 96 G CA 0.993 46.056 45.100 -0.061 0.000 0.962 96 G HN 1.855 nan 8.290 nan 0.000 0.541 97 V N -2.422 117.472 119.914 -0.033 0.000 2.453 97 V HA -0.063 4.061 4.120 0.005 0.000 0.247 97 V C 2.202 178.317 176.094 0.034 0.000 1.048 97 V CA 1.743 64.031 62.300 -0.020 0.000 1.049 97 V CB -0.650 31.153 31.823 -0.034 0.000 0.672 97 V HN 0.438 nan 8.190 nan 0.000 0.457 98 Q N 1.208 121.039 119.800 0.051 0.000 2.083 98 Q HA 0.103 4.446 4.340 0.005 0.000 0.198 98 Q C 1.688 177.771 176.000 0.138 0.000 0.969 98 Q CA 1.835 57.703 55.803 0.110 0.000 0.838 98 Q CB -0.610 28.183 28.738 0.091 0.000 0.900 98 Q HN 0.907 nan 8.270 nan 0.000 0.436 99 Q N 0.843 120.665 119.800 0.036 0.000 2.368 99 Q HA 0.540 4.883 4.340 0.005 0.000 0.256 99 Q C -0.810 175.072 176.000 -0.197 0.000 0.980 99 Q CA -0.348 55.434 55.803 -0.034 0.000 0.887 99 Q CB 1.242 29.967 28.738 -0.022 0.000 1.221 99 Q HN 0.085 nan 8.270 nan 0.000 0.458 100 V N 2.720 122.368 119.914 -0.442 0.000 2.394 100 V HA 0.259 4.382 4.120 0.005 0.000 0.282 100 V C -0.227 175.472 176.094 -0.657 0.000 1.031 100 V CA -0.776 61.108 62.300 -0.692 0.000 0.881 100 V CB 1.877 32.948 31.823 -1.254 0.000 0.982 100 V HN 0.964 nan 8.190 nan 0.000 0.451 101 D N 3.956 124.089 120.400 -0.446 0.000 2.483 101 D HA 0.205 4.848 4.640 0.005 0.000 0.220 101 D C 0.796 176.926 176.300 -0.283 0.000 1.173 101 D CA -0.159 53.678 54.000 -0.272 0.000 0.964 101 D CB 0.418 41.125 40.800 -0.156 0.000 1.046 101 D HN 0.414 nan 8.370 nan 0.000 0.517 102 F N 1.861 121.724 119.950 -0.144 0.000 2.202 102 F HA -0.148 4.382 4.527 0.004 0.000 0.301 102 F C 2.656 178.410 175.800 -0.077 0.000 1.082 102 F CA 1.524 59.455 58.000 -0.116 0.000 1.313 102 F CB -0.592 38.346 39.000 -0.105 0.000 1.024 102 F HN 0.451 nan 8.300 nan 0.000 0.495 103 E N 0.596 120.858 120.200 0.105 0.000 2.031 103 E HA -0.132 4.221 4.350 0.005 0.000 0.193 103 E C 2.319 178.925 176.600 0.010 0.000 0.994 103 E CA 1.417 57.846 56.400 0.048 0.000 0.800 103 E CB -1.299 28.419 29.700 0.030 0.000 0.752 103 E HN 0.385 nan 8.360 nan 0.000 0.447 104 A N 0.227 123.033 122.820 -0.023 0.000 1.969 104 A HA 0.087 4.411 4.320 0.005 0.000 0.218 104 A C 2.449 180.005 177.584 -0.046 0.000 1.169 104 A CA 1.376 53.389 52.037 -0.040 0.000 0.635 104 A CB -0.360 18.603 19.000 -0.062 0.000 0.810 104 A HN 0.515 nan 8.150 nan 0.000 0.445 105 I N -0.269 120.266 120.570 -0.058 0.000 2.394 105 I HA -0.218 3.955 4.170 0.005 0.000 0.251 105 I C 2.083 178.189 176.117 -0.018 0.000 1.136 105 I CA 1.139 62.404 61.300 -0.057 0.000 1.425 105 I CB -0.413 37.535 38.000 -0.086 0.000 1.079 105 I HN 0.294 nan 8.210 nan 0.000 0.425 106 N N 1.305 120.009 118.700 0.006 0.000 2.109 106 N HA -0.087 4.656 4.740 0.005 0.000 0.188 106 N C 2.000 177.510 175.510 -0.000 0.000 1.034 106 N CA 1.544 54.600 53.050 0.009 0.000 0.846 106 N CB -0.452 38.047 38.487 0.020 0.000 1.010 106 N HN 0.266 nan 8.380 nan 0.000 0.425 107 A N 0.882 123.700 122.820 -0.003 0.000 1.971 107 A HA -0.193 4.130 4.320 0.005 0.000 0.222 107 A C 2.047 179.626 177.584 -0.008 0.000 1.182 107 A CA 1.438 53.471 52.037 -0.006 0.000 0.649 107 A CB -1.045 17.950 19.000 -0.009 0.000 0.818 107 A HN 0.308 nan 8.150 nan 0.000 0.458 108 L N -1.739 119.476 121.223 -0.014 0.000 2.395 108 L HA -0.066 4.277 4.340 0.005 0.000 0.218 108 L C 0.868 177.733 176.870 -0.008 0.000 1.130 108 L CA 0.663 55.494 54.840 -0.015 0.000 0.826 108 L CB -0.292 41.751 42.059 -0.027 0.000 0.941 108 L HN 0.231 nan 8.230 nan 0.000 0.451 109 K N -1.221 119.176 120.400 -0.006 0.000 3.257 109 K HA -0.109 4.214 4.320 0.005 0.000 0.270 109 K C -2.287 174.313 176.600 0.000 0.000 0.984 109 K CA 0.390 56.677 56.287 -0.001 0.000 0.739 109 K CB -2.619 29.882 32.500 0.001 0.000 1.351 109 K HN 0.383 nan 8.250 nan 0.000 0.463 110 P HA 0.258 nan 4.420 nan 0.000 0.276 110 P C 0.257 177.561 177.300 0.007 0.000 1.230 110 P CA -0.118 62.981 63.100 -0.002 0.000 0.776 110 P CB 0.848 32.537 31.700 -0.017 0.000 0.888 111 D N 1.081 121.491 120.400 0.018 0.000 2.178 111 D HA -0.025 4.618 4.640 0.005 0.000 0.201 111 D C 0.463 176.777 176.300 0.023 0.000 0.980 111 D CA 1.594 55.608 54.000 0.024 0.000 0.842 111 D CB -0.071 40.752 40.800 0.039 0.000 0.948 111 D HN 0.203 nan 8.370 nan 0.000 0.472 112 L N -0.436 120.800 121.223 0.023 0.000 2.549 112 L HA 0.407 4.751 4.340 0.005 0.000 0.259 112 L C -1.947 174.923 176.870 0.000 0.000 0.934 112 L CA -0.540 54.315 54.840 0.025 0.000 0.865 112 L CB 1.764 43.855 42.059 0.054 0.000 1.352 112 L HN -0.207 nan 8.230 nan 0.000 0.410 113 I N 5.358 125.926 120.570 -0.003 0.000 2.406 113 I HA 0.506 4.679 4.170 0.005 0.000 0.290 113 I C -0.653 175.460 176.117 -0.007 0.000 0.999 113 I CA -0.455 60.830 61.300 -0.025 0.000 1.124 113 I CB 1.804 39.791 38.000 -0.021 0.000 1.289 113 I HN 0.456 nan 8.210 nan 0.000 0.441 114 I N 7.268 127.808 120.570 -0.050 0.000 2.404 114 I HA 0.541 4.715 4.170 0.005 0.000 0.293 114 I C -0.323 175.765 176.117 -0.048 0.000 0.992 114 I CA -0.687 60.588 61.300 -0.042 0.000 1.149 114 I CB 1.678 39.623 38.000 -0.091 0.000 1.315 114 I HN 0.498 nan 8.210 nan 0.000 0.446 115 I N 2.398 122.966 120.570 -0.002 0.000 3.074 115 I HA 0.763 4.936 4.170 0.005 0.000 0.310 115 I C -0.311 175.746 176.117 -0.100 0.000 1.153 115 I CA -0.405 60.903 61.300 0.014 0.000 0.993 115 I CB 2.362 40.463 38.000 0.168 0.000 1.237 115 I HN 0.604 nan 8.210 nan 0.000 0.443 116 S N 1.735 117.379 115.700 -0.093 0.000 2.921 116 S HA 0.595 5.069 4.470 0.005 0.000 0.315 116 S C 1.153 175.837 174.600 0.139 0.000 1.087 116 S CA -0.121 57.939 58.200 -0.234 0.000 0.877 116 S CB 0.649 63.673 63.200 -0.293 0.000 1.340 116 S HN 1.060 nan 8.310 nan 0.000 0.622 117 G N 0.730 109.626 108.800 0.160 0.000 2.503 117 G HA2 -0.214 3.750 3.960 0.005 0.000 0.221 117 G HA3 -0.214 3.750 3.960 0.005 0.000 0.221 117 G C 1.333 176.312 174.900 0.131 0.000 1.131 117 G CA 0.669 45.912 45.100 0.239 0.000 0.756 117 G HN 0.722 nan 8.290 nan 0.000 0.572 118 R N -0.347 120.196 120.500 0.073 0.000 2.316 118 R HA 0.032 4.375 4.340 0.005 0.000 0.202 118 R C 1.998 178.371 176.300 0.122 0.000 1.029 118 R CA 0.931 57.067 56.100 0.061 0.000 1.018 118 R CB 0.058 30.374 30.300 0.026 0.000 0.888 118 R HN 0.402 nan 8.270 nan 0.000 0.471 119 Q N -1.206 118.701 119.800 0.178 0.000 2.214 119 Q HA 0.049 4.392 4.340 0.005 0.000 0.229 119 Q C 1.698 177.865 176.000 0.278 0.000 0.835 119 Q CA 0.354 56.346 55.803 0.315 0.000 0.953 119 Q CB 0.964 29.879 28.738 0.295 0.000 1.131 119 Q HN 0.200 nan 8.270 nan 0.000 0.501 120 S N 1.779 117.600 115.700 0.202 0.000 2.402 120 S HA -0.293 4.180 4.470 0.005 0.000 0.233 120 S C 1.820 176.456 174.600 0.061 0.000 1.030 120 S CA 1.486 59.772 58.200 0.143 0.000 1.003 120 S CB -0.336 62.863 63.200 -0.002 0.000 0.813 120 S HN 0.513 nan 8.310 nan 0.000 0.477 121 K N 0.324 120.669 120.400 -0.091 0.000 2.442 121 K HA -0.073 4.250 4.320 0.005 0.000 0.199 121 K C 0.429 176.868 176.600 -0.269 0.000 1.044 121 K CA 1.109 57.241 56.287 -0.258 0.000 0.941 121 K CB -0.464 31.765 32.500 -0.451 0.000 0.759 121 K HN 0.534 nan 8.250 nan 0.000 0.472 122 F N -0.469 119.592 119.950 0.184 0.000 2.668 122 F HA 0.204 4.735 4.527 0.007 0.000 0.301 122 F C 1.470 177.410 175.800 0.233 0.000 1.106 122 F CA -1.175 56.974 58.000 0.248 0.000 1.289 122 F CB -0.223 38.993 39.000 0.361 0.000 1.006 122 F HN -0.063 nan 8.300 nan 0.000 0.535 123 Y N 1.680 122.101 120.300 0.201 0.000 2.114 123 Y HA -0.295 4.258 4.550 0.004 0.000 0.282 123 Y C 1.960 177.930 175.900 0.117 0.000 1.165 123 Y CA 1.994 60.178 58.100 0.140 0.000 1.148 123 Y CB -0.241 38.250 38.460 0.051 0.000 0.972 123 Y HN -0.001 nan 8.280 nan 0.000 0.504 124 D N 0.099 120.570 120.400 0.118 0.000 2.092 124 D HA -0.206 4.437 4.640 0.005 0.000 0.193 124 D C 2.110 178.385 176.300 -0.042 0.000 0.994 124 D CA 1.710 55.710 54.000 -0.000 0.000 0.828 124 D CB -0.419 40.409 40.800 0.046 0.000 0.963 124 D HN 0.321 nan 8.370 nan 0.000 0.450 125 K N 0.043 120.457 120.400 0.024 0.000 2.147 125 K HA -0.040 4.283 4.320 0.005 0.000 0.205 125 K C 2.212 178.845 176.600 0.054 0.000 1.049 125 K CA 0.524 56.781 56.287 -0.050 0.000 0.936 125 K CB -0.008 32.348 32.500 -0.241 0.000 0.722 125 K HN 0.103 nan 8.250 nan 0.000 0.446 126 L N 0.074 121.395 121.223 0.163 0.000 2.131 126 L HA -0.081 4.262 4.340 0.005 0.000 0.206 126 L C 2.336 179.186 176.870 -0.033 0.000 1.087 126 L CA 0.862 55.781 54.840 0.132 0.000 0.767 126 L CB -0.242 41.895 42.059 0.129 0.000 0.917 126 L HN 0.044 nan 8.230 nan 0.000 0.441 127 K N 0.631 120.924 120.400 -0.179 0.000 2.280 127 K HA -0.201 4.122 4.320 0.005 0.000 0.202 127 K C 1.715 178.247 176.600 -0.114 0.000 1.047 127 K CA 1.116 57.267 56.287 -0.226 0.000 0.942 127 K CB 0.146 32.388 32.500 -0.430 0.000 0.739 127 K HN 0.150 nan 8.250 nan 0.000 0.457 128 E N -0.261 119.891 120.200 -0.079 0.000 2.427 128 E HA -0.018 4.336 4.350 0.005 0.000 0.196 128 E C 1.193 177.777 176.600 -0.027 0.000 1.028 128 E CA 0.615 56.985 56.400 -0.049 0.000 0.864 128 E CB 0.201 29.870 29.700 -0.051 0.000 0.813 128 E HN 0.369 nan 8.360 nan 0.000 0.514 129 I N -0.670 119.892 120.570 -0.012 0.000 2.810 129 I HA 0.203 4.376 4.170 0.005 0.000 0.262 129 I C 0.790 176.903 176.117 -0.007 0.000 1.131 129 I CA 0.131 61.433 61.300 0.003 0.000 1.453 129 I CB 0.420 38.439 38.000 0.031 0.000 1.161 129 I HN -0.026 nan 8.210 nan 0.000 0.444 130 A N -0.089 122.722 122.820 -0.016 0.000 2.601 130 A HA 0.606 4.929 4.320 0.005 0.000 0.291 130 A C -2.759 174.811 177.584 -0.023 0.000 1.075 130 A CA -1.056 50.973 52.037 -0.014 0.000 0.671 130 A CB 0.333 19.329 19.000 -0.006 0.000 1.277 130 A HN -0.216 nan 8.150 nan 0.000 0.417 131 P HA 0.242 nan 4.420 nan 0.000 0.264 131 P C -0.448 176.856 177.300 0.006 0.000 1.183 131 P CA 0.752 63.852 63.100 -0.000 0.000 0.763 131 P CB 0.442 32.155 31.700 0.022 0.000 0.807 132 T N 3.801 118.363 114.554 0.014 0.000 2.890 132 T HA 0.404 4.758 4.350 0.005 0.000 0.295 132 T C -0.717 174.104 174.700 0.202 0.000 0.993 132 T CA -0.354 61.782 62.100 0.059 0.000 0.979 132 T CB 0.391 69.227 68.868 -0.054 0.000 0.967 132 T HN 0.133 nan 8.240 nan 0.000 0.441 133 L N 4.696 126.021 121.223 0.171 0.000 2.272 133 L HA 0.674 5.017 4.340 0.005 0.000 0.289 133 L C -1.001 175.994 176.870 0.209 0.000 1.032 133 L CA -0.762 54.185 54.840 0.178 0.000 0.810 133 L CB 0.409 42.524 42.059 0.093 0.000 1.205 133 L HN 0.593 nan 8.230 nan 0.000 0.422 134 F N 5.956 125.953 119.950 0.078 0.000 2.424 134 F HA 0.445 4.975 4.527 0.005 0.000 0.356 134 F C 0.565 176.359 175.800 -0.011 0.000 1.110 134 F CA -0.276 57.739 58.000 0.026 0.000 1.161 134 F CB 1.115 40.101 39.000 -0.023 0.000 1.115 134 F HN 0.349 nan 8.300 nan 0.000 0.507 135 V N 4.162 123.719 119.914 -0.596 0.000 2.854 135 V HA 0.527 4.650 4.120 0.005 0.000 0.366 135 V C 0.651 176.386 176.094 -0.599 0.000 1.322 135 V CA -0.053 61.985 62.300 -0.437 0.000 1.243 135 V CB -0.366 31.309 31.823 -0.247 0.000 1.337 135 V HN 0.854 nan 8.190 nan 0.000 0.585 136 G N 0.931 109.043 108.800 -1.145 0.000 2.491 136 G HA2 0.454 4.417 3.960 0.005 0.000 0.242 136 G HA3 0.454 4.417 3.960 0.005 0.000 0.242 136 G C -0.402 174.345 174.900 -0.255 0.000 1.266 136 G CA -0.325 44.333 45.100 -0.736 0.000 0.844 136 G HN 0.275 nan 8.290 nan 0.000 0.571 137 L N 1.206 122.347 121.223 -0.136 0.000 2.439 137 L HA 0.213 4.556 4.340 0.005 0.000 0.269 137 L C 0.313 177.196 176.870 0.022 0.000 1.179 137 L CA -0.298 54.511 54.840 -0.051 0.000 0.828 137 L CB 1.358 43.432 42.059 0.026 0.000 1.106 137 L HN 0.513 nan 8.230 nan 0.000 0.467 138 D N 1.790 122.209 120.400 0.031 0.000 2.443 138 D HA 0.160 4.803 4.640 0.005 0.000 0.221 138 D C 0.822 177.190 176.300 0.113 0.000 1.097 138 D CA -0.056 53.986 54.000 0.069 0.000 0.865 138 D CB 0.226 41.058 40.800 0.053 0.000 1.034 138 D HN 0.521 nan 8.370 nan 0.000 0.511 139 N N 2.170 120.940 118.700 0.118 0.000 2.443 139 N HA -0.155 4.588 4.740 0.005 0.000 0.184 139 N C 1.350 176.938 175.510 0.130 0.000 1.037 139 N CA 0.681 53.815 53.050 0.140 0.000 0.896 139 N CB 0.285 38.829 38.487 0.095 0.000 0.959 139 N HN 0.410 nan 8.380 nan 0.000 0.442 140 A N 0.452 123.334 122.820 0.104 0.000 2.123 140 A HA 0.089 4.412 4.320 0.005 0.000 0.214 140 A C 0.372 178.015 177.584 0.098 0.000 1.152 140 A CA 0.691 52.783 52.037 0.092 0.000 0.728 140 A CB 0.169 19.211 19.000 0.069 0.000 0.814 140 A HN 0.220 nan 8.150 nan 0.000 0.464 141 N N -1.515 117.250 118.700 0.110 0.000 2.711 141 N HA 0.274 5.017 4.740 0.005 0.000 0.263 141 N C -0.025 175.555 175.510 0.116 0.000 1.667 141 N CA -0.354 52.757 53.050 0.101 0.000 0.785 141 N CB 0.488 39.012 38.487 0.060 0.000 1.231 141 N HN 0.250 nan 8.380 nan 0.000 0.503 142 F N 0.826 120.797 119.950 0.035 0.000 2.075 142 F HA -0.063 4.467 4.527 0.005 0.000 0.297 142 F C 1.551 177.390 175.800 0.065 0.000 1.113 142 F CA 1.415 59.437 58.000 0.036 0.000 1.218 142 F CB 0.192 39.193 39.000 0.001 0.000 0.984 142 F HN 0.269 nan 8.300 nan 0.000 0.472 143 L N 0.245 121.537 121.223 0.115 0.000 2.109 143 L HA -0.096 4.247 4.340 0.005 0.000 0.207 143 L C 2.641 179.521 176.870 0.016 0.000 1.086 143 L CA 1.997 56.866 54.840 0.048 0.000 0.760 143 L CB -0.883 41.265 42.059 0.148 0.000 0.910 143 L HN 0.351 nan 8.230 nan 0.000 0.437 144 S N -3.014 112.696 115.700 0.017 0.000 2.461 144 S HA -0.093 4.380 4.470 0.005 0.000 0.228 144 S C 2.102 176.682 174.600 -0.032 0.000 1.005 144 S CA 0.894 59.099 58.200 0.007 0.000 0.942 144 S CB -0.446 62.764 63.200 0.016 0.000 0.776 144 S HN 0.408 nan 8.310 nan 0.000 0.514 145 S N 1.196 116.857 115.700 -0.065 0.000 2.345 145 S HA -0.030 4.443 4.470 0.005 0.000 0.219 145 S C 1.482 175.985 174.600 -0.162 0.000 1.031 145 S CA 0.898 59.038 58.200 -0.100 0.000 0.984 145 S CB -0.764 62.381 63.200 -0.091 0.000 0.874 145 S HN 0.556 nan 8.310 nan 0.000 0.451 146 F N 2.325 122.011 119.950 -0.441 0.000 2.087 146 F HA -0.158 4.372 4.527 0.005 0.000 0.299 146 F C 2.237 177.892 175.800 -0.241 0.000 1.100 146 F CA 2.352 60.085 58.000 -0.445 0.000 1.226 146 F CB -0.459 38.101 39.000 -0.732 0.000 0.983 146 F HN 0.325 nan 8.300 nan 0.000 0.479 147 E N -0.107 120.056 120.200 -0.062 0.000 2.051 147 E HA -0.275 4.078 4.350 0.005 0.000 0.192 147 E C 2.171 178.664 176.600 -0.178 0.000 0.991 147 E CA 1.162 57.504 56.400 -0.096 0.000 0.799 147 E CB -0.595 29.117 29.700 0.020 0.000 0.748 147 E HN 0.554 nan 8.360 nan 0.000 0.449 148 N N 0.786 119.405 118.700 -0.135 0.000 2.094 148 N HA -0.191 4.552 4.740 0.005 0.000 0.191 148 N C 1.571 176.980 175.510 -0.169 0.000 1.023 148 N CA 1.082 54.058 53.050 -0.124 0.000 0.857 148 N CB 0.046 38.481 38.487 -0.086 0.000 1.013 148 N HN 0.104 nan 8.380 nan 0.000 0.426 149 N N 0.698 119.258 118.700 -0.234 0.000 2.080 149 N HA -0.102 4.641 4.740 0.005 0.000 0.189 149 N C 1.981 177.335 175.510 -0.260 0.000 1.036 149 N CA 0.798 53.702 53.050 -0.245 0.000 0.846 149 N CB -0.769 37.542 38.487 -0.294 0.000 1.015 149 N HN 0.052 nan 8.380 nan 0.000 0.423 150 V N 1.571 121.251 119.914 -0.389 0.000 2.233 150 V HA -0.204 3.919 4.120 0.005 0.000 0.247 150 V C 2.365 178.330 176.094 -0.215 0.000 1.050 150 V CA 1.301 63.396 62.300 -0.341 0.000 1.010 150 V CB -0.567 30.963 31.823 -0.487 0.000 0.637 150 V HN 0.177 nan 8.190 nan 0.000 0.444 151 L N 0.012 121.118 121.223 -0.195 0.000 2.127 151 L HA -0.136 4.207 4.340 0.005 0.000 0.211 151 L C 2.558 179.343 176.870 -0.142 0.000 1.089 151 L CA 1.856 56.613 54.840 -0.139 0.000 0.757 151 L CB -1.166 40.827 42.059 -0.111 0.000 0.899 151 L HN 0.311 nan 8.230 nan 0.000 0.434 152 S N -1.309 114.300 115.700 -0.151 0.000 2.345 152 S HA -0.117 4.356 4.470 0.005 0.000 0.219 152 S C 2.079 176.576 174.600 -0.171 0.000 1.031 152 S CA 1.146 59.248 58.200 -0.165 0.000 0.984 152 S CB -0.274 62.846 63.200 -0.134 0.000 0.874 152 S HN 0.218 nan 8.310 nan 0.000 0.451 153 V N 2.171 122.016 119.914 -0.116 0.000 2.317 153 V HA -0.276 3.847 4.120 0.005 0.000 0.251 153 V C 2.526 178.586 176.094 -0.058 0.000 1.065 153 V CA 1.939 64.204 62.300 -0.057 0.000 1.049 153 V CB -1.095 30.710 31.823 -0.031 0.000 0.651 153 V HN 0.563 nan 8.190 nan 0.000 0.450 154 A N -0.988 121.772 122.820 -0.100 0.000 2.016 154 A HA -0.124 4.200 4.320 0.005 0.000 0.217 154 A C 2.298 179.850 177.584 -0.053 0.000 1.162 154 A CA 1.438 53.434 52.037 -0.069 0.000 0.662 154 A CB -0.356 18.587 19.000 -0.094 0.000 0.812 154 A HN 0.518 nan 8.150 nan 0.000 0.450 155 K N 0.057 120.376 120.400 -0.136 0.000 2.097 155 K HA -0.008 4.315 4.320 0.005 0.000 0.205 155 K C 1.637 178.060 176.600 -0.295 0.000 1.050 155 K CA 0.974 57.139 56.287 -0.204 0.000 0.938 155 K CB -0.304 32.016 32.500 -0.301 0.000 0.718 155 K HN 0.486 nan 8.250 nan 0.000 0.442 156 L N -0.142 120.867 121.223 -0.358 0.000 2.187 156 L HA -0.205 4.138 4.340 0.005 0.000 0.213 156 L C 1.296 177.928 176.870 -0.396 0.000 1.100 156 L CA 1.347 55.945 54.840 -0.403 0.000 0.765 156 L CB -0.255 41.537 42.059 -0.445 0.000 0.904 156 L HN 0.276 nan 8.230 nan 0.000 0.437 157 Y N -1.342 118.914 120.300 -0.073 0.000 2.481 157 Y HA 0.309 4.862 4.550 0.005 0.000 0.247 157 Y C 1.639 177.523 175.900 -0.027 0.000 1.151 157 Y CA 0.284 58.354 58.100 -0.049 0.000 1.238 157 Y CB 0.791 39.181 38.460 -0.118 0.000 1.179 157 Y HN 0.145 nan 8.280 nan 0.000 0.524 158 G N 0.746 109.601 108.800 0.092 0.000 2.143 158 G HA2 -0.271 3.692 3.960 0.005 0.000 0.249 158 G HA3 -0.271 3.692 3.960 0.005 0.000 0.249 158 G C 0.355 175.278 174.900 0.039 0.000 0.981 158 G CA 0.333 45.473 45.100 0.067 0.000 0.665 158 G HN 0.352 nan 8.290 nan 0.000 0.528 159 L N 0.146 121.385 121.223 0.027 0.000 2.912 159 L HA 0.313 4.656 4.340 0.005 0.000 0.240 159 L C 1.768 178.622 176.870 -0.027 0.000 1.262 159 L CA -0.054 54.781 54.840 -0.008 0.000 1.058 159 L CB 0.120 42.156 42.059 -0.038 0.000 1.383 159 L HN 0.200 nan 8.230 nan 0.000 0.512 160 E N 0.450 120.637 120.200 -0.021 0.000 2.150 160 E HA -0.210 4.143 4.350 0.005 0.000 0.193 160 E C 2.008 178.597 176.600 -0.020 0.000 0.985 160 E CA 0.777 57.159 56.400 -0.030 0.000 0.814 160 E CB 0.107 29.791 29.700 -0.027 0.000 0.752 160 E HN 0.328 nan 8.360 nan 0.000 0.466 161 K N 1.107 121.501 120.400 -0.010 0.000 2.020 161 K HA -0.268 4.055 4.320 0.005 0.000 0.212 161 K C 1.751 178.346 176.600 -0.009 0.000 1.050 161 K CA 1.766 58.049 56.287 -0.006 0.000 0.929 161 K CB 0.050 32.550 32.500 -0.001 0.000 0.714 161 K HN -0.044 nan 8.250 nan 0.000 0.443 162 E N 0.233 120.424 120.200 -0.015 0.000 2.051 162 E HA -0.150 4.203 4.350 0.005 0.000 0.192 162 E C 1.837 178.425 176.600 -0.020 0.000 0.991 162 E CA 1.433 57.822 56.400 -0.018 0.000 0.799 162 E CB -0.278 29.405 29.700 -0.028 0.000 0.748 162 E HN 0.460 nan 8.360 nan 0.000 0.449 163 A N 0.602 123.402 122.820 -0.033 0.000 1.845 163 A HA -0.183 4.141 4.320 0.005 0.000 0.215 163 A C 2.206 179.781 177.584 -0.016 0.000 1.195 163 A CA 1.403 53.417 52.037 -0.038 0.000 0.616 163 A CB -0.906 18.054 19.000 -0.068 0.000 0.832 163 A HN 0.254 nan 8.150 nan 0.000 0.443 164 L N -0.252 120.962 121.223 -0.014 0.000 2.129 164 L HA -0.201 4.143 4.340 0.005 0.000 0.212 164 L C 2.488 179.366 176.870 0.014 0.000 1.087 164 L CA 2.196 57.036 54.840 0.000 0.000 0.757 164 L CB -0.335 41.722 42.059 -0.003 0.000 0.896 164 L HN 0.509 nan 8.230 nan 0.000 0.434 165 E N -0.294 119.912 120.200 0.010 0.000 2.106 165 E HA -0.229 4.124 4.350 0.005 0.000 0.192 165 E C 2.134 178.749 176.600 0.024 0.000 0.984 165 E CA 1.207 57.615 56.400 0.015 0.000 0.806 165 E CB 0.143 29.848 29.700 0.009 0.000 0.750 165 E HN 0.513 nan 8.360 nan 0.000 0.458 166 K N 0.164 120.581 120.400 0.029 0.000 2.062 166 K HA 0.001 4.324 4.320 0.005 0.000 0.205 166 K C 2.327 178.972 176.600 0.075 0.000 1.051 166 K CA 0.867 57.182 56.287 0.047 0.000 0.941 166 K CB -0.064 32.465 32.500 0.049 0.000 0.719 166 K HN 0.110 nan 8.250 nan 0.000 0.440 167 I N 0.895 121.518 120.570 0.088 0.000 2.194 167 I HA -0.349 3.824 4.170 0.005 0.000 0.246 167 I C 2.594 178.762 176.117 0.084 0.000 1.093 167 I CA 1.373 62.752 61.300 0.131 0.000 1.355 167 I CB -0.348 37.719 38.000 0.112 0.000 1.046 167 I HN 0.222 nan 8.210 nan 0.000 0.413 168 S N 0.472 116.204 115.700 0.053 0.000 2.383 168 S HA -0.203 4.270 4.470 0.005 0.000 0.227 168 S C 1.615 176.232 174.600 0.029 0.000 1.026 168 S CA 1.732 59.954 58.200 0.036 0.000 0.981 168 S CB -0.258 62.958 63.200 0.026 0.000 0.818 168 S HN 0.358 nan 8.310 nan 0.000 0.472 169 D N 1.310 121.729 120.400 0.030 0.000 2.117 169 D HA 0.016 4.659 4.640 0.005 0.000 0.198 169 D C 1.827 178.137 176.300 0.017 0.000 0.982 169 D CA 1.141 55.154 54.000 0.022 0.000 0.828 169 D CB -0.391 40.424 40.800 0.024 0.000 0.967 169 D HN 0.468 nan 8.370 nan 0.000 0.464 170 I N 0.755 121.341 120.570 0.027 0.000 2.163 170 I HA -0.282 3.892 4.170 0.005 0.000 0.243 170 I C 2.111 178.222 176.117 -0.011 0.000 1.085 170 I CA 1.268 62.568 61.300 0.001 0.000 1.347 170 I CB -0.122 37.880 38.000 0.003 0.000 1.044 170 I HN -0.055 nan 8.210 nan 0.000 0.408 171 K N 0.272 120.677 120.400 0.009 0.000 2.209 171 K HA -0.168 4.155 4.320 0.005 0.000 0.204 171 K C 1.906 178.508 176.600 0.003 0.000 1.048 171 K CA 1.000 57.291 56.287 0.007 0.000 0.940 171 K CB -0.227 32.286 32.500 0.022 0.000 0.729 171 K HN 0.327 nan 8.250 nan 0.000 0.451 172 N N 0.824 119.526 118.700 0.004 0.000 2.171 172 N HA -0.116 4.627 4.740 0.005 0.000 0.184 172 N C 1.487 176.993 175.510 -0.006 0.000 1.021 172 N CA 0.995 54.046 53.050 0.001 0.000 0.854 172 N CB 0.204 38.693 38.487 0.004 0.000 0.994 172 N HN 0.173 nan 8.380 nan 0.000 0.426 173 E N 1.089 121.282 120.200 -0.012 0.000 2.106 173 E HA -0.079 4.274 4.350 0.005 0.000 0.192 173 E C 2.200 178.783 176.600 -0.029 0.000 0.984 173 E CA 0.318 56.706 56.400 -0.021 0.000 0.806 173 E CB -0.252 29.431 29.700 -0.028 0.000 0.750 173 E HN 0.467 nan 8.360 nan 0.000 0.458 174 I N 1.390 121.941 120.570 -0.032 0.000 2.099 174 I HA -0.266 3.907 4.170 0.005 0.000 0.239 174 I C 2.394 178.499 176.117 -0.020 0.000 1.066 174 I CA 1.223 62.502 61.300 -0.034 0.000 1.324 174 I CB -0.260 37.721 38.000 -0.031 0.000 1.037 174 I HN -0.015 nan 8.210 nan 0.000 0.401 175 E N 1.285 121.479 120.200 -0.010 0.000 2.097 175 E HA -0.255 4.099 4.350 0.005 0.000 0.196 175 E C 2.024 178.621 176.600 -0.005 0.000 1.000 175 E CA 1.537 57.934 56.400 -0.004 0.000 0.804 175 E CB -0.345 29.356 29.700 0.001 0.000 0.740 175 E HN 0.598 nan 8.360 nan 0.000 0.454 176 K N -0.116 120.280 120.400 -0.008 0.000 2.400 176 K HA 0.232 4.555 4.320 0.005 0.000 0.194 176 K C 1.931 178.524 176.600 -0.012 0.000 1.033 176 K CA 0.772 57.054 56.287 -0.007 0.000 1.021 176 K CB 0.229 32.726 32.500 -0.005 0.000 0.808 176 K HN -0.019 nan 8.250 nan 0.000 0.505 177 A N 2.450 125.258 122.820 -0.019 0.000 1.898 177 A HA -0.118 4.205 4.320 0.005 0.000 0.216 177 A C 1.881 179.453 177.584 -0.020 0.000 1.181 177 A CA 1.380 53.401 52.037 -0.026 0.000 0.620 177 A CB -0.290 18.686 19.000 -0.041 0.000 0.819 177 A HN 0.348 nan 8.150 nan 0.000 0.442 178 K N -0.032 120.359 120.400 -0.014 0.000 2.147 178 K HA -0.042 4.281 4.320 0.005 0.000 0.205 178 K C 2.306 178.908 176.600 0.003 0.000 1.049 178 K CA 1.168 57.453 56.287 -0.005 0.000 0.936 178 K CB -0.166 32.334 32.500 -0.001 0.000 0.722 178 K HN 0.380 nan 8.250 nan 0.000 0.446 179 S N 1.158 116.859 115.700 0.002 0.000 2.359 179 S HA -0.169 4.305 4.470 0.005 0.000 0.223 179 S C 1.765 176.371 174.600 0.010 0.000 1.039 179 S CA 1.243 59.446 58.200 0.006 0.000 1.042 179 S CB -0.240 62.963 63.200 0.005 0.000 0.915 179 S HN 0.188 nan 8.310 nan 0.000 0.439 180 I N 1.764 122.338 120.570 0.006 0.000 2.850 180 I HA -0.015 4.158 4.170 0.005 0.000 0.266 180 I C 0.127 176.255 176.117 0.018 0.000 1.257 180 I CA 0.460 61.766 61.300 0.010 0.000 1.465 180 I CB -0.567 37.434 38.000 0.001 0.000 1.091 180 I HN -0.022 nan 8.210 nan 0.000 0.467 181 V N 1.778 121.702 119.914 0.018 0.000 2.498 181 V HA 0.102 4.225 4.120 0.005 0.000 0.279 181 V C 0.088 176.214 176.094 0.054 0.000 1.048 181 V CA -0.623 61.696 62.300 0.031 0.000 0.967 181 V CB 1.151 32.987 31.823 0.021 0.000 0.988 181 V HN 0.072 nan 8.190 nan 0.000 0.473 182 D N 3.504 123.956 120.400 0.088 0.000 2.347 182 D HA 0.134 4.777 4.640 0.005 0.000 0.235 182 D C 0.895 177.253 176.300 0.096 0.000 1.149 182 D CA -0.059 53.995 54.000 0.090 0.000 0.850 182 D CB 1.498 42.365 40.800 0.111 0.000 1.061 182 D HN 0.712 nan 8.370 nan 0.000 0.487 183 E N 2.021 122.260 120.200 0.065 0.000 2.204 183 E HA -0.180 4.174 4.350 0.005 0.000 0.194 183 E C 0.755 177.388 176.600 0.055 0.000 0.989 183 E CA 0.805 57.240 56.400 0.058 0.000 0.824 183 E CB 0.309 30.033 29.700 0.040 0.000 0.756 183 E HN 0.504 nan 8.360 nan 0.000 0.477 184 D N -0.163 120.263 120.400 0.044 0.000 2.338 184 D HA -0.033 4.610 4.640 0.005 0.000 0.239 184 D C -0.266 176.050 176.300 0.027 0.000 1.095 184 D CA 0.362 54.378 54.000 0.027 0.000 0.888 184 D CB -0.015 40.792 40.800 0.011 0.000 0.899 184 D HN -0.060 nan 8.370 nan 0.000 0.525 185 K N 0.035 120.476 120.400 0.068 0.000 2.207 185 K HA 0.468 4.791 4.320 0.005 0.000 0.255 185 K C -0.334 176.352 176.600 0.144 0.000 0.941 185 K CA -0.803 55.527 56.287 0.073 0.000 0.825 185 K CB 2.040 34.604 32.500 0.106 0.000 1.119 185 K HN -0.113 nan 8.250 nan 0.000 0.430 186 K N 1.135 121.593 120.400 0.096 0.000 2.318 186 K HA 0.683 5.007 4.320 0.005 0.000 0.249 186 K C -1.156 175.565 176.600 0.202 0.000 0.942 186 K CA -0.958 55.407 56.287 0.130 0.000 0.808 186 K CB 2.187 34.714 32.500 0.044 0.000 1.189 186 K HN 0.608 nan 8.250 nan 0.000 0.428 187 A N 1.960 124.959 122.820 0.299 0.000 2.380 187 A HA 0.717 5.041 4.320 0.005 0.000 0.315 187 A C -1.678 176.107 177.584 0.336 0.000 1.101 187 A CA -0.693 51.574 52.037 0.383 0.000 0.771 187 A CB 1.143 20.517 19.000 0.624 0.000 1.287 187 A HN 0.538 nan 8.150 nan 0.000 0.436 188 L N 1.710 123.086 121.223 0.255 0.000 2.362 188 L HA 0.684 5.028 4.340 0.005 0.000 0.275 188 L C -1.090 175.914 176.870 0.225 0.000 0.998 188 L CA -0.292 54.689 54.840 0.236 0.000 0.820 188 L CB 1.296 43.447 42.059 0.154 0.000 1.270 188 L HN 0.586 nan 8.230 nan 0.000 0.415 189 I N 6.418 127.134 120.570 0.244 0.000 2.336 189 I HA 0.496 4.669 4.170 0.005 0.000 0.292 189 I C -0.246 175.965 176.117 0.157 0.000 0.991 189 I CA -0.533 60.856 61.300 0.147 0.000 1.227 189 I CB 1.232 39.306 38.000 0.122 0.000 1.366 189 I HN 0.571 nan 8.210 nan 0.000 0.466 190 I N 4.960 125.561 120.570 0.051 0.000 2.730 190 I HA 0.585 4.758 4.170 0.005 0.000 0.298 190 I C -1.657 174.470 176.117 0.017 0.000 1.089 190 I CA -0.964 60.388 61.300 0.086 0.000 1.041 190 I CB 2.584 40.606 38.000 0.038 0.000 1.235 190 I HN 0.379 nan 8.210 nan 0.000 0.423 191 L N 5.174 126.479 121.223 0.136 0.000 2.333 191 L HA 0.612 4.955 4.340 0.005 0.000 0.280 191 L C -0.491 176.410 176.870 0.052 0.000 1.004 191 L CA 0.051 54.929 54.840 0.064 0.000 0.820 191 L CB 1.732 43.946 42.059 0.258 0.000 1.247 191 L HN 0.973 nan 8.230 nan 0.000 0.416 192 T N 2.098 116.643 114.554 -0.014 0.000 2.767 192 T HA 0.525 4.879 4.350 0.005 0.000 0.284 192 T C -0.246 174.449 174.700 -0.008 0.000 0.973 192 T CA -0.695 61.407 62.100 0.002 0.000 0.996 192 T CB 1.252 70.124 68.868 0.008 0.000 0.927 192 T HN 0.610 nan 8.240 nan 0.000 0.456 193 N N 2.266 120.974 118.700 0.014 0.000 2.533 193 N HA 0.418 5.161 4.740 0.005 0.000 0.289 193 N C 0.052 175.576 175.510 0.022 0.000 1.103 193 N CA 0.562 53.622 53.050 0.017 0.000 0.877 193 N CB 1.693 40.204 38.487 0.040 0.000 1.419 193 N HN 0.930 nan 8.380 nan 0.000 0.517 194 S N 3.865 119.577 115.700 0.019 0.000 3.938 194 S HA -0.361 4.112 4.470 0.005 0.000 0.624 194 S C 0.612 175.222 174.600 0.017 0.000 2.186 194 S CA 1.964 60.175 58.200 0.019 0.000 4.144 194 S CB -1.485 61.728 63.200 0.022 0.000 0.230 194 S HN 0.991 nan 8.310 nan 0.000 0.755 195 N N 1.409 120.119 118.700 0.017 0.000 2.313 195 N HA 0.252 4.995 4.740 0.005 0.000 0.207 195 N C -0.196 175.324 175.510 0.017 0.000 1.141 195 N CA 0.322 53.382 53.050 0.016 0.000 0.830 195 N CB 0.172 38.667 38.487 0.014 0.000 1.008 195 N HN 0.755 nan 8.380 nan 0.000 0.481 196 K N 0.674 121.085 120.400 0.018 0.000 2.156 196 K HA 0.471 4.794 4.320 0.005 0.000 0.250 196 K C -1.079 175.533 176.600 0.019 0.000 0.955 196 K CA -0.795 55.502 56.287 0.016 0.000 0.855 196 K CB 1.084 33.594 32.500 0.016 0.000 1.101 196 K HN 0.073 nan 8.250 nan 0.000 0.434 197 I N 1.711 122.287 120.570 0.011 0.000 2.530 197 I HA 0.302 4.475 4.170 0.005 0.000 0.297 197 I C -0.842 175.273 176.117 -0.005 0.000 1.011 197 I CA -0.831 60.477 61.300 0.014 0.000 1.107 197 I CB 2.305 40.312 38.000 0.011 0.000 1.285 197 I HN 0.574 nan 8.210 nan 0.000 0.436 198 S N 3.193 118.908 115.700 0.025 0.000 2.548 198 S HA 0.769 5.242 4.470 0.005 0.000 0.276 198 S C -0.614 173.982 174.600 -0.007 0.000 1.129 198 S CA -0.775 57.406 58.200 -0.032 0.000 0.931 198 S CB 1.988 65.192 63.200 0.007 0.000 1.068 198 S HN 0.739 nan 8.310 nan 0.000 0.480 199 A N 2.128 124.855 122.820 -0.154 0.000 2.301 199 A HA 0.857 5.180 4.320 0.005 0.000 0.312 199 A C -1.032 176.411 177.584 -0.234 0.000 1.182 199 A CA -0.392 51.605 52.037 -0.067 0.000 0.826 199 A CB 0.067 19.016 19.000 -0.085 0.000 1.134 199 A HN 0.632 nan 8.150 nan 0.000 0.501 200 F N 0.585 120.626 119.950 0.152 0.000 2.561 200 F HA 0.707 5.237 4.527 0.005 0.000 0.321 200 F C 0.914 176.853 175.800 0.232 0.000 1.065 200 F CA 0.173 58.302 58.000 0.214 0.000 0.934 200 F CB 2.684 41.914 39.000 0.383 0.000 1.215 200 F HN 0.815 nan 8.300 nan 0.000 0.471 201 G N 0.337 109.370 108.800 0.388 0.000 3.166 201 G HA2 0.595 4.559 3.960 0.005 0.000 0.267 201 G HA3 0.595 4.559 3.960 0.005 0.000 0.267 201 G C -3.128 172.001 174.900 0.381 0.000 1.256 201 G CA -1.771 43.542 45.100 0.355 0.000 0.859 201 G HN 0.250 nan 8.290 nan 0.000 0.590 202 P HA 0.141 nan 4.420 nan 0.000 0.263 202 P C -0.348 177.050 177.300 0.164 0.000 1.195 202 P CA 0.620 63.850 63.100 0.218 0.000 0.762 202 P CB 0.618 32.385 31.700 0.111 0.000 0.799 203 Q N -0.911 118.978 119.800 0.149 0.000 2.374 203 Q HA -0.198 4.145 4.340 0.005 0.000 0.218 203 Q C 0.471 176.547 176.000 0.127 0.000 0.691 203 Q CA 1.071 56.947 55.803 0.122 0.000 1.340 203 Q CB -2.545 26.255 28.738 0.102 0.000 1.498 203 Q HN 0.689 nan 8.270 nan 0.000 0.739 204 S N 0.865 116.665 115.700 0.167 0.000 2.625 204 S HA 0.272 4.745 4.470 0.005 0.000 0.258 204 S C 1.220 175.843 174.600 0.039 0.000 1.256 204 S CA 0.027 58.336 58.200 0.181 0.000 0.983 204 S CB 0.842 64.274 63.200 0.386 0.000 1.032 204 S HN 0.486 nan 8.310 nan 0.000 0.572 205 R N -0.636 119.770 120.500 -0.157 0.000 2.276 205 R HA 0.077 4.420 4.340 0.005 0.000 0.203 205 R C 0.154 176.189 176.300 -0.442 0.000 1.017 205 R CA 0.930 56.810 56.100 -0.368 0.000 1.010 205 R CB -0.579 29.360 30.300 -0.602 0.000 0.900 205 R HN 0.596 nan 8.270 nan 0.000 0.469 206 F N 0.330 120.290 119.950 0.016 0.000 2.668 206 F HA 0.440 4.970 4.527 0.005 0.000 0.301 206 F C 1.828 177.627 175.800 -0.001 0.000 1.106 206 F CA -0.474 57.561 58.000 0.057 0.000 1.289 206 F CB 0.711 39.707 39.000 -0.007 0.000 1.006 206 F HN 0.058 nan 8.300 nan 0.000 0.535 207 G N 0.309 109.165 108.800 0.092 0.000 2.650 207 G HA2 -0.135 3.828 3.960 0.005 0.000 0.214 207 G HA3 -0.135 3.828 3.960 0.005 0.000 0.214 207 G C 1.791 176.665 174.900 -0.043 0.000 1.136 207 G CA 0.255 45.394 45.100 0.065 0.000 0.789 207 G HN 0.458 nan 8.290 nan 0.000 0.536 208 I N 0.635 121.100 120.570 -0.175 0.000 2.181 208 I HA -0.319 3.854 4.170 0.005 0.000 0.247 208 I C 2.549 178.549 176.117 -0.195 0.000 1.081 208 I CA 1.412 62.516 61.300 -0.328 0.000 1.340 208 I CB 0.008 37.618 38.000 -0.649 0.000 1.036 208 I HN 0.198 nan 8.210 nan 0.000 0.417 209 I N -0.172 120.285 120.570 -0.188 0.000 2.194 209 I HA -0.392 3.782 4.170 0.005 0.000 0.246 209 I C 2.182 178.168 176.117 -0.219 0.000 1.093 209 I CA 2.063 63.166 61.300 -0.329 0.000 1.355 209 I CB -0.753 36.849 38.000 -0.664 0.000 1.046 209 I HN 0.410 nan 8.210 nan 0.000 0.413 210 H N -0.520 118.518 119.070 -0.052 0.000 2.388 210 H HA -0.028 4.531 4.556 0.005 0.000 0.304 210 H C 1.713 177.036 175.328 -0.008 0.000 1.049 210 H CA 0.701 56.744 56.048 -0.009 0.000 1.371 210 H CB 0.271 30.052 29.762 0.032 0.000 1.436 210 H HN 0.235 nan 8.280 nan 0.000 0.544 211 D N 0.308 120.770 120.400 0.104 0.000 2.162 211 D HA -0.071 4.572 4.640 0.005 0.000 0.205 211 D C 2.131 178.449 176.300 0.031 0.000 0.964 211 D CA 0.805 54.846 54.000 0.068 0.000 0.847 211 D CB 0.041 40.882 40.800 0.069 0.000 0.988 211 D HN 0.149 nan 8.370 nan 0.000 0.480 212 V N 0.837 120.739 119.914 -0.020 0.000 2.426 212 V HA -0.027 4.096 4.120 0.005 0.000 0.242 212 V C 2.317 178.391 176.094 -0.034 0.000 1.036 212 V CA 0.814 63.096 62.300 -0.030 0.000 1.044 212 V CB -0.104 31.660 31.823 -0.098 0.000 0.688 212 V HN 0.084 nan 8.190 nan 0.000 0.462 213 L N 0.364 121.554 121.223 -0.055 0.000 2.567 213 L HA 0.381 4.724 4.340 0.005 0.000 0.225 213 L C 1.706 178.566 176.870 -0.016 0.000 1.119 213 L CA 0.839 55.648 54.840 -0.051 0.000 0.871 213 L CB -0.154 41.849 42.059 -0.093 0.000 1.036 213 L HN 0.543 nan 8.230 nan 0.000 0.459 214 G N 1.031 109.841 108.800 0.016 0.000 2.148 214 G HA2 -0.290 3.673 3.960 0.005 0.000 0.254 214 G HA3 -0.290 3.673 3.960 0.005 0.000 0.254 214 G C 0.261 175.203 174.900 0.069 0.000 0.981 214 G CA -0.161 44.965 45.100 0.043 0.000 0.670 214 G HN 0.294 nan 8.290 nan 0.000 0.528 215 I N 1.405 122.031 120.570 0.093 0.000 2.471 215 I HA 0.126 4.299 4.170 0.005 0.000 0.286 215 I C 0.507 176.765 176.117 0.235 0.000 1.079 215 I CA -0.825 60.566 61.300 0.152 0.000 1.398 215 I CB 0.393 38.462 38.000 0.115 0.000 1.403 215 I HN 0.033 nan 8.210 nan 0.000 0.530 216 N N 4.735 123.531 118.700 0.161 0.000 2.453 216 N HA 0.263 5.007 4.740 0.005 0.000 0.253 216 N C -0.210 175.317 175.510 0.030 0.000 1.252 216 N CA -0.160 52.933 53.050 0.071 0.000 0.917 216 N CB 0.938 39.460 38.487 0.058 0.000 1.117 216 N HN 0.669 nan 8.380 nan 0.000 0.442 217 A N 0.995 123.692 122.820 -0.205 0.000 2.290 217 A HA 0.260 4.583 4.320 0.005 0.000 0.310 217 A C 1.223 178.764 177.584 -0.071 0.000 1.202 217 A CA -0.710 51.141 52.037 -0.309 0.000 0.837 217 A CB 0.731 19.401 19.000 -0.550 0.000 1.139 217 A HN 0.520 nan 8.150 nan 0.000 0.509 218 V N 1.478 121.402 119.914 0.016 0.000 2.626 218 V HA -0.028 4.096 4.120 0.005 0.000 0.252 218 V C 0.339 176.433 176.094 -0.000 0.000 1.067 218 V CA 2.434 64.740 62.300 0.010 0.000 1.081 218 V CB -0.334 31.500 31.823 0.018 0.000 0.686 218 V HN 0.925 nan 8.190 nan 0.000 0.468 219 D N -0.922 119.496 120.400 0.030 0.000 2.780 219 D HA 0.336 4.980 4.640 0.005 0.000 0.242 219 D C -0.140 176.177 176.300 0.028 0.000 1.135 219 D CA -0.430 53.602 54.000 0.054 0.000 0.859 219 D CB 1.673 42.572 40.800 0.165 0.000 1.530 219 D HN 0.432 nan 8.370 nan 0.000 0.493 220 E N 0.997 121.209 120.200 0.020 0.000 2.887 220 E HA 0.214 4.567 4.350 0.005 0.000 0.206 220 E C 0.533 177.147 176.600 0.024 0.000 0.983 220 E CA -0.123 56.282 56.400 0.008 0.000 1.141 220 E CB 0.059 29.751 29.700 -0.013 0.000 1.061 220 E HN 0.417 nan 8.360 nan 0.000 0.468 221 N N 1.438 120.162 118.700 0.041 0.000 2.236 221 N HA 0.192 4.935 4.740 0.005 0.000 0.196 221 N C 0.569 176.098 175.510 0.031 0.000 1.114 221 N CA -0.061 53.011 53.050 0.037 0.000 0.859 221 N CB -0.011 38.502 38.487 0.044 0.000 0.982 221 N HN 0.044 nan 8.380 nan 0.000 0.493 222 I N 1.408 122.001 120.570 0.038 0.000 2.322 222 I HA 0.478 4.652 4.170 0.005 0.000 0.292 222 I C 0.472 176.606 176.117 0.027 0.000 1.060 222 I CA -0.525 60.785 61.300 0.018 0.000 1.309 222 I CB 0.866 38.883 38.000 0.028 0.000 1.415 222 I HN 0.363 nan 8.210 nan 0.000 0.492 223 K N 5.103 125.509 120.400 0.011 0.000 2.435 223 K HA 0.843 5.167 4.320 0.005 0.000 0.251 223 K C 0.011 176.618 176.600 0.012 0.000 0.954 223 K CA -0.271 56.032 56.287 0.026 0.000 0.820 223 K CB 1.579 34.095 32.500 0.026 0.000 1.292 223 K HN 0.735 nan 8.250 nan 0.000 0.436 229 K N 0.656 120.773 120.400 -0.471 0.000 2.211 229 K HA 0.544 4.868 4.320 0.005 0.000 0.275 229 K C 0.049 176.494 176.600 -0.258 0.000 1.024 229 K CA -0.368 55.745 56.287 -0.290 0.000 0.887 229 K CB 1.264 33.601 32.500 -0.271 0.000 1.084 229 K HN 0.418 nan 8.250 nan 0.000 0.463 230 S N 5.425 121.011 115.700 -0.190 0.000 2.481 230 S HA 0.305 4.779 4.470 0.005 0.000 0.276 230 S C 0.102 174.582 174.600 -0.200 0.000 1.247 230 S CA -0.686 57.425 58.200 -0.149 0.000 1.053 230 S CB -0.271 62.873 63.200 -0.093 0.000 0.925 230 S HN 0.555 nan 8.310 nan 0.000 0.491 231 I N 2.207 122.662 120.570 -0.191 0.000 3.457 231 I HA 0.762 4.935 4.170 0.005 0.000 0.307 231 I C -0.799 175.271 176.117 -0.079 0.000 1.138 231 I CA -1.324 59.836 61.300 -0.234 0.000 0.974 231 I CB 2.107 39.830 38.000 -0.462 0.000 1.324 231 I HN 0.608 nan 8.210 nan 0.000 0.485 232 N N -0.442 118.255 118.700 -0.005 0.000 2.902 232 N HA 0.348 5.091 4.740 0.005 0.000 0.268 232 N C -0.317 175.255 175.510 0.104 0.000 1.450 232 N CA -0.766 52.312 53.050 0.046 0.000 0.819 232 N CB 1.170 39.681 38.487 0.040 0.000 1.540 232 N HN 0.565 nan 8.380 nan 0.000 0.545 233 S N -0.491 115.254 115.700 0.074 0.000 2.423 233 S HA -0.114 4.359 4.470 0.005 0.000 0.231 233 S C 1.236 175.878 174.600 0.070 0.000 1.014 233 S CA 0.942 59.184 58.200 0.069 0.000 0.965 233 S CB -0.340 62.883 63.200 0.038 0.000 0.785 233 S HN 0.707 nan 8.310 nan 0.000 0.495 234 E N 0.771 121.016 120.200 0.074 0.000 2.204 234 E HA -0.136 4.217 4.350 0.005 0.000 0.194 234 E C 1.730 178.373 176.600 0.072 0.000 0.989 234 E CA 0.702 57.135 56.400 0.055 0.000 0.824 234 E CB -0.579 29.147 29.700 0.043 0.000 0.756 234 E HN 0.596 nan 8.360 nan 0.000 0.477 235 F N 2.095 122.038 119.950 -0.011 0.000 2.102 235 F HA -0.092 4.439 4.527 0.007 0.000 0.298 235 F C 2.254 178.046 175.800 -0.013 0.000 1.105 235 F CA 1.220 59.214 58.000 -0.011 0.000 1.239 235 F CB -0.138 38.857 39.000 -0.009 0.000 0.991 235 F HN -0.165 nan 8.300 nan 0.000 0.474 236 I N -0.063 120.612 120.570 0.175 0.000 2.118 236 I HA -0.329 3.844 4.170 0.005 0.000 0.241 236 I C 2.373 178.446 176.117 -0.073 0.000 1.070 236 I CA 1.484 62.817 61.300 0.054 0.000 1.327 236 I CB -0.643 37.409 38.000 0.087 0.000 1.034 236 I HN 0.254 nan 8.210 nan 0.000 0.405 237 L N 0.669 121.859 121.223 -0.055 0.000 2.083 237 L HA -0.221 4.122 4.340 0.005 0.000 0.209 237 L C 2.467 179.268 176.870 -0.115 0.000 1.083 237 L CA 1.855 56.651 54.840 -0.073 0.000 0.752 237 L CB -0.761 41.272 42.059 -0.044 0.000 0.899 237 L HN 0.244 nan 8.230 nan 0.000 0.433 238 E N -0.398 119.707 120.200 -0.158 0.000 2.077 238 E HA -0.227 4.126 4.350 0.005 0.000 0.193 238 E C 1.832 178.282 176.600 -0.251 0.000 0.989 238 E CA 1.052 57.334 56.400 -0.196 0.000 0.800 238 E CB 0.139 29.704 29.700 -0.225 0.000 0.746 238 E HN 0.419 nan 8.360 nan 0.000 0.452 239 K N 0.692 120.880 120.400 -0.353 0.000 2.228 239 K HA -0.090 4.234 4.320 0.005 0.000 0.202 239 K C 0.856 177.355 176.600 -0.168 0.000 1.051 239 K CA 0.315 56.425 56.287 -0.295 0.000 0.960 239 K CB -0.589 31.689 32.500 -0.369 0.000 0.743 239 K HN 0.087 nan 8.250 nan 0.000 0.458 240 N N 0.892 119.506 118.700 -0.144 0.000 2.688 240 N HA -0.111 4.633 4.740 0.005 0.000 0.258 240 N C -2.654 172.792 175.510 -0.106 0.000 1.016 240 N CA 0.210 53.194 53.050 -0.110 0.000 0.747 240 N CB -0.552 37.876 38.487 -0.099 0.000 0.895 240 N HN 0.134 nan 8.380 nan 0.000 0.543 241 P HA 0.089 nan 4.420 nan 0.000 0.269 241 P C 0.327 177.528 177.300 -0.164 0.000 1.215 241 P CA 0.008 63.053 63.100 -0.092 0.000 0.780 241 P CB 0.706 32.380 31.700 -0.043 0.000 0.898 242 D N 0.330 120.585 120.400 -0.241 0.000 2.194 242 D HA -0.048 4.596 4.640 0.005 0.000 0.204 242 D C 0.071 175.967 176.300 -0.674 0.000 0.964 242 D CA 1.698 55.418 54.000 -0.468 0.000 0.846 242 D CB 0.095 40.537 40.800 -0.597 0.000 0.962 242 D HN 0.458 nan 8.370 nan 0.000 0.490 243 Y N -0.319 119.881 120.300 -0.167 0.000 2.499 243 Y HA 0.518 5.071 4.550 0.005 0.000 0.347 243 Y C -0.039 175.622 175.900 -0.397 0.000 0.987 243 Y CA -0.881 57.002 58.100 -0.362 0.000 1.044 243 Y CB 1.957 40.084 38.460 -0.554 0.000 1.245 243 Y HN -0.307 nan 8.280 nan 0.000 0.461 244 I N 3.424 123.772 120.570 -0.370 0.000 2.439 244 I HA 0.308 4.481 4.170 0.005 0.000 0.285 244 I C -1.438 174.355 176.117 -0.540 0.000 1.021 244 I CA -0.557 60.548 61.300 -0.324 0.000 1.091 244 I CB 1.070 38.938 38.000 -0.221 0.000 1.242 244 I HN 0.409 nan 8.210 nan 0.000 0.439 245 F N 6.115 125.947 119.950 -0.196 0.000 2.405 245 F HA 0.472 5.002 4.527 0.005 0.000 0.355 245 F C 0.135 175.710 175.800 -0.375 0.000 1.121 245 F CA -0.717 57.079 58.000 -0.340 0.000 1.112 245 F CB 1.389 40.147 39.000 -0.404 0.000 1.126 245 F HN 0.004 nan 8.300 nan 0.000 0.481 246 V N 4.439 124.180 119.914 -0.288 0.000 2.495 246 V HA 0.525 4.648 4.120 0.005 0.000 0.298 246 V C -0.545 175.380 176.094 -0.281 0.000 1.031 246 V CA -0.892 61.232 62.300 -0.293 0.000 0.871 246 V CB 1.874 33.475 31.823 -0.371 0.000 0.988 246 V HN 0.440 nan 8.190 nan 0.000 0.432 247 V N 3.030 122.761 119.914 -0.305 0.000 2.378 247 V HA 0.384 4.507 4.120 0.005 0.000 0.288 247 V C -0.512 175.473 176.094 -0.182 0.000 1.016 247 V CA -0.442 61.679 62.300 -0.299 0.000 0.840 247 V CB 1.716 33.193 31.823 -0.577 0.000 0.994 247 V HN 0.899 nan 8.190 nan 0.000 0.431 248 D N 3.600 123.949 120.400 -0.085 0.000 2.428 248 D HA 0.210 4.854 4.640 0.005 0.000 0.221 248 D C 1.161 177.392 176.300 -0.114 0.000 1.123 248 D CA -0.209 53.756 54.000 -0.058 0.000 0.869 248 D CB 0.836 41.646 40.800 0.016 0.000 1.032 248 D HN 0.450 nan 8.370 nan 0.000 0.506 249 R N 3.068 123.449 120.500 -0.198 0.000 2.189 249 R HA -0.086 4.257 4.340 0.005 0.000 0.223 249 R C 1.047 177.296 176.300 -0.085 0.000 1.092 249 R CA 1.050 56.983 56.100 -0.278 0.000 0.989 249 R CB 0.117 30.230 30.300 -0.312 0.000 0.876 249 R HN 0.450 nan 8.270 nan 0.000 0.457 250 N N -0.636 118.041 118.700 -0.038 0.000 2.149 250 N HA -0.167 4.576 4.740 0.005 0.000 0.188 250 N C 1.578 177.098 175.510 0.017 0.000 1.019 250 N CA 1.513 54.563 53.050 -0.000 0.000 0.857 250 N CB 0.063 38.551 38.487 0.002 0.000 0.997 250 N HN -0.010 nan 8.380 nan 0.000 0.426 251 V N 1.347 121.273 119.914 0.020 0.000 2.223 251 V HA -0.218 3.905 4.120 0.005 0.000 0.244 251 V C 2.125 178.255 176.094 0.061 0.000 1.045 251 V CA 1.262 63.585 62.300 0.040 0.000 1.000 251 V CB -0.641 31.212 31.823 0.050 0.000 0.635 251 V HN 0.242 nan 8.190 nan 0.000 0.445 252 I N -0.178 120.444 120.570 0.088 0.000 2.181 252 I HA -0.256 3.917 4.170 0.005 0.000 0.247 252 I C 2.285 178.468 176.117 0.110 0.000 1.081 252 I CA 1.829 63.208 61.300 0.132 0.000 1.340 252 I CB -1.369 36.778 38.000 0.245 0.000 1.036 252 I HN 0.282 nan 8.210 nan 0.000 0.417 253 L N 0.202 121.481 121.223 0.094 0.000 2.418 253 L HA 0.150 4.494 4.340 0.005 0.000 0.218 253 L C 1.723 178.628 176.870 0.057 0.000 1.125 253 L CA 1.278 56.167 54.840 0.081 0.000 0.835 253 L CB -0.776 41.327 42.059 0.074 0.000 0.953 253 L HN 0.531 nan 8.230 nan 0.000 0.454 254 G N -1.093 107.736 108.800 0.048 0.000 2.141 254 G HA2 -0.273 3.690 3.960 0.005 0.000 0.242 254 G HA3 -0.273 3.690 3.960 0.005 0.000 0.242 254 G C 0.400 175.318 174.900 0.029 0.000 0.982 254 G CA 0.162 45.284 45.100 0.037 0.000 0.662 254 G HN 0.369 nan 8.290 nan 0.000 0.527 255 N N 0.271 118.988 118.700 0.028 0.000 2.371 255 N HA 0.335 5.079 4.740 0.005 0.000 0.243 255 N C 1.565 177.085 175.510 0.016 0.000 1.287 255 N CA 0.657 53.720 53.050 0.022 0.000 0.911 255 N CB 0.455 38.955 38.487 0.020 0.000 1.142 255 N HN 0.621 nan 8.380 nan 0.000 0.451 256 K N -0.222 120.186 120.400 0.013 0.000 2.314 256 K HA 0.105 4.428 4.320 0.005 0.000 0.198 256 K C -0.130 176.472 176.600 0.004 0.000 1.045 256 K CA 0.465 56.757 56.287 0.008 0.000 0.988 256 K CB 0.149 32.654 32.500 0.007 0.000 0.783 256 K HN 0.398 nan 8.250 nan 0.000 0.484 257 E N 1.332 121.536 120.200 0.006 0.000 2.373 257 E HA 0.182 4.535 4.350 0.005 0.000 0.263 257 E C -0.372 176.228 176.600 0.001 0.000 1.073 257 E CA -0.189 56.214 56.400 0.004 0.000 0.894 257 E CB 0.674 30.380 29.700 0.009 0.000 1.008 257 E HN -0.002 nan 8.360 nan 0.000 0.420 258 R N 0.915 121.414 120.500 -0.003 0.000 2.686 258 R HA 0.411 4.755 4.340 0.005 0.000 0.283 258 R C 0.238 176.541 176.300 0.005 0.000 0.978 258 R CA -0.596 55.497 56.100 -0.011 0.000 0.897 258 R CB 1.667 31.946 30.300 -0.035 0.000 1.192 258 R HN 0.633 nan 8.270 nan 0.000 0.457 259 A N 2.243 125.081 122.820 0.030 0.000 1.948 259 A HA -0.264 4.059 4.320 0.005 0.000 0.220 259 A C 1.696 179.359 177.584 0.132 0.000 1.177 259 A CA 1.709 53.811 52.037 0.108 0.000 0.636 259 A CB -0.150 18.978 19.000 0.213 0.000 0.815 259 A HN 0.697 nan 8.150 nan 0.000 0.449 260 Q N -0.482 119.314 119.800 -0.007 0.000 2.030 260 Q HA -0.080 4.264 4.340 0.005 0.000 0.204 260 Q C 2.248 178.247 176.000 -0.002 0.000 0.986 260 Q CA 2.001 57.758 55.803 -0.078 0.000 0.843 260 Q CB -0.961 27.613 28.738 -0.274 0.000 0.904 260 Q HN 0.636 nan 8.270 nan 0.000 0.420 261 G N 0.278 109.068 108.800 -0.015 0.000 2.469 261 G HA2 -0.258 3.706 3.960 0.005 0.000 0.219 261 G HA3 -0.258 3.706 3.960 0.005 0.000 0.219 261 G C 1.404 176.314 174.900 0.018 0.000 1.150 261 G CA 1.121 46.221 45.100 -0.000 0.000 0.763 261 G HN 0.327 nan 8.290 nan 0.000 0.561 262 I N 0.261 120.848 120.570 0.028 0.000 2.252 262 I HA -0.059 4.114 4.170 0.005 0.000 0.245 262 I C 2.216 178.356 176.117 0.038 0.000 1.102 262 I CA 0.749 62.068 61.300 0.032 0.000 1.385 262 I CB -0.094 37.927 38.000 0.035 0.000 1.064 262 I HN 0.080 nan 8.210 nan 0.000 0.414 263 L N 0.127 121.385 121.223 0.059 0.000 2.591 263 L HA 0.019 4.362 4.340 0.005 0.000 0.228 263 L C 0.483 177.381 176.870 0.047 0.000 1.133 263 L CA 0.058 54.931 54.840 0.056 0.000 0.880 263 L CB -0.379 41.727 42.059 0.078 0.000 1.033 263 L HN 0.126 nan 8.230 nan 0.000 0.450 264 D N 1.880 122.303 120.400 0.038 0.000 2.713 264 D HA 0.084 4.727 4.640 0.005 0.000 0.229 264 D C -0.273 176.036 176.300 0.015 0.000 1.136 264 D CA -0.068 53.946 54.000 0.024 0.000 1.010 264 D CB -0.240 40.569 40.800 0.016 0.000 1.084 264 D HN 0.405 nan 8.370 nan 0.000 0.495 265 N N -1.160 117.548 118.700 0.014 0.000 2.509 265 N HA 0.542 5.285 4.740 0.005 0.000 0.280 265 N C 0.313 175.825 175.510 0.004 0.000 1.306 265 N CA -0.852 52.203 53.050 0.009 0.000 0.782 265 N CB 1.047 39.541 38.487 0.011 0.000 1.493 265 N HN -0.151 nan 8.380 nan 0.000 0.498 266 A N -0.332 122.489 122.820 0.001 0.000 2.072 266 A HA 0.098 4.421 4.320 0.005 0.000 0.216 266 A C 1.510 179.090 177.584 -0.006 0.000 1.156 266 A CA 0.545 52.580 52.037 -0.004 0.000 0.701 266 A CB -0.638 18.359 19.000 -0.004 0.000 0.816 266 A HN 0.525 nan 8.150 nan 0.000 0.458 267 L N -0.405 120.816 121.223 -0.003 0.000 1.994 267 L HA -0.113 4.230 4.340 0.005 0.000 0.208 267 L C 2.624 179.488 176.870 -0.010 0.000 1.071 267 L CA 1.517 56.355 54.840 -0.005 0.000 0.745 267 L CB -1.112 40.950 42.059 0.005 0.000 0.892 267 L HN 0.215 nan 8.230 nan 0.000 0.431 268 V N -0.209 119.702 119.914 -0.004 0.000 2.343 268 V HA -0.269 3.854 4.120 0.005 0.000 0.247 268 V C 2.686 178.768 176.094 -0.020 0.000 1.051 268 V CA 1.517 63.811 62.300 -0.010 0.000 1.036 268 V CB -1.111 30.712 31.823 -0.000 0.000 0.654 268 V HN 0.502 nan 8.190 nan 0.000 0.451 269 A N -0.757 122.054 122.820 -0.014 0.000 2.076 269 A HA -0.234 4.089 4.320 0.005 0.000 0.220 269 A C 2.262 179.829 177.584 -0.027 0.000 1.160 269 A CA 1.789 53.815 52.037 -0.018 0.000 0.653 269 A CB -0.415 18.578 19.000 -0.011 0.000 0.801 269 A HN 0.556 nan 8.150 nan 0.000 0.455 270 K N -0.002 120.381 120.400 -0.028 0.000 2.228 270 K HA -0.022 4.301 4.320 0.005 0.000 0.202 270 K C 0.772 177.344 176.600 -0.047 0.000 1.051 270 K CA 0.828 57.095 56.287 -0.034 0.000 0.960 270 K CB -0.221 32.261 32.500 -0.031 0.000 0.743 270 K HN 0.673 nan 8.250 nan 0.000 0.458 271 T N -0.391 114.131 114.554 -0.052 0.000 2.932 271 T HA 0.030 4.383 4.350 0.005 0.000 0.312 271 T C 0.870 175.521 174.700 -0.081 0.000 1.071 271 T CA -0.213 61.845 62.100 -0.070 0.000 1.128 271 T CB 1.031 69.853 68.868 -0.075 0.000 0.984 271 T HN 0.045 nan 8.240 nan 0.000 0.549 272 K N 1.871 122.213 120.400 -0.098 0.000 2.089 272 K HA -0.225 4.098 4.320 0.005 0.000 0.210 272 K C 2.650 179.165 176.600 -0.142 0.000 1.048 272 K CA 1.605 57.821 56.287 -0.118 0.000 0.926 272 K CB -0.773 31.643 32.500 -0.141 0.000 0.714 272 K HN 0.796 nan 8.250 nan 0.000 0.448 273 A N 1.490 124.215 122.820 -0.159 0.000 1.883 273 A HA -0.200 4.123 4.320 0.005 0.000 0.217 273 A C 2.401 179.914 177.584 -0.119 0.000 1.186 273 A CA 2.148 54.083 52.037 -0.170 0.000 0.624 273 A CB -0.795 18.104 19.000 -0.169 0.000 0.822 273 A HN 0.388 nan 8.150 nan 0.000 0.444 274 A N -0.891 121.875 122.820 -0.090 0.000 1.855 274 A HA -0.199 4.124 4.320 0.005 0.000 0.215 274 A C 2.096 179.648 177.584 -0.052 0.000 1.191 274 A CA 1.622 53.623 52.037 -0.060 0.000 0.613 274 A CB -0.687 18.286 19.000 -0.044 0.000 0.829 274 A HN 0.633 nan 8.150 nan 0.000 0.442 275 Q N -0.212 119.554 119.800 -0.057 0.000 2.234 275 Q HA -0.130 4.213 4.340 0.005 0.000 0.206 275 Q C 0.528 176.497 176.000 -0.051 0.000 0.980 275 Q CA 1.277 57.050 55.803 -0.050 0.000 0.869 275 Q CB -0.126 28.579 28.738 -0.054 0.000 0.912 275 Q HN 0.617 nan 8.270 nan 0.000 0.436 276 N N 0.141 118.801 118.700 -0.068 0.000 2.214 276 N HA 0.024 4.767 4.740 0.005 0.000 0.214 276 N C -0.727 174.755 175.510 -0.048 0.000 1.132 276 N CA 0.110 53.122 53.050 -0.063 0.000 0.856 276 N CB 0.874 39.305 38.487 -0.094 0.000 1.020 276 N HN -0.005 nan 8.380 nan 0.000 0.509 277 K N 0.527 120.902 120.400 -0.042 0.000 3.077 277 K HA -0.170 4.153 4.320 0.005 0.000 0.264 277 K C -0.156 176.424 176.600 -0.034 0.000 1.008 277 K CA 0.508 56.779 56.287 -0.026 0.000 0.740 277 K CB -1.540 30.956 32.500 -0.007 0.000 1.273 277 K HN 0.264 nan 8.250 nan 0.000 0.477 278 K N 0.265 120.624 120.400 -0.068 0.000 2.699 278 K HA 0.311 4.634 4.320 0.005 0.000 0.210 278 K C 0.467 176.963 176.600 -0.174 0.000 1.076 278 K CA -0.243 56.000 56.287 -0.072 0.000 1.109 278 K CB 0.347 32.825 32.500 -0.036 0.000 0.862 278 K HN 0.264 nan 8.250 nan 0.000 0.470 279 I N 2.749 123.213 120.570 -0.176 0.000 2.291 279 I HA 0.162 4.335 4.170 0.005 0.000 0.292 279 I C -0.220 175.671 176.117 -0.376 0.000 1.064 279 I CA -0.429 60.691 61.300 -0.301 0.000 1.269 279 I CB 0.607 38.468 38.000 -0.230 0.000 1.418 279 I HN -0.148 nan 8.210 nan 0.000 0.485 280 I N 7.404 127.678 120.570 -0.493 0.000 2.330 280 I HA 0.199 4.372 4.170 0.005 0.000 0.289 280 I C -0.531 175.318 176.117 -0.447 0.000 1.001 280 I CA -0.733 60.360 61.300 -0.345 0.000 1.193 280 I CB 0.588 38.435 38.000 -0.255 0.000 1.345 280 I HN 0.368 nan 8.210 nan 0.000 0.461 281 Y N 6.050 126.298 120.300 -0.085 0.000 2.535 281 Y HA 0.357 4.910 4.550 0.005 0.000 0.349 281 Y C 0.587 176.429 175.900 -0.096 0.000 0.992 281 Y CA -0.322 57.726 58.100 -0.087 0.000 1.248 281 Y CB 0.545 38.972 38.460 -0.056 0.000 1.124 281 Y HN 0.359 nan 8.280 nan 0.000 0.520 282 L N 3.095 124.246 121.223 -0.120 0.000 2.417 282 L HA 0.117 4.460 4.340 0.005 0.000 0.268 282 L C 0.477 177.350 176.870 0.005 0.000 1.158 282 L CA -0.429 54.278 54.840 -0.222 0.000 0.819 282 L CB 0.536 42.114 42.059 -0.800 0.000 1.112 282 L HN 0.528 nan 8.230 nan 0.000 0.458 283 D N 3.969 124.482 120.400 0.189 0.000 2.363 283 D HA 0.065 4.708 4.640 0.005 0.000 0.263 283 D C -1.680 174.885 176.300 0.442 0.000 1.258 283 D CA -1.658 52.531 54.000 0.315 0.000 0.907 283 D CB 1.451 42.467 40.800 0.360 0.000 1.107 283 D HN 0.201 nan 8.370 nan 0.000 0.495 284 P HA -0.044 nan 4.420 nan 0.000 0.223 284 P C 0.763 178.287 177.300 0.373 0.000 1.151 284 P CA 0.712 64.010 63.100 0.330 0.000 0.787 284 P CB 0.312 32.130 31.700 0.196 0.000 0.788 285 E N -1.700 118.689 120.200 0.315 0.000 2.268 285 E HA -0.169 4.184 4.350 0.005 0.000 0.195 285 E C 1.343 178.054 176.600 0.186 0.000 0.995 285 E CA 0.990 57.529 56.400 0.231 0.000 0.836 285 E CB -0.361 29.447 29.700 0.180 0.000 0.763 285 E HN 0.405 nan 8.360 nan 0.000 0.491 286 Y N -1.641 118.768 120.300 0.182 0.000 2.301 286 Y HA -0.044 4.509 4.550 0.005 0.000 0.295 286 Y C 1.672 177.544 175.900 -0.046 0.000 1.126 286 Y CA 0.526 58.619 58.100 -0.013 0.000 1.154 286 Y CB -0.103 38.251 38.460 -0.178 0.000 1.075 286 Y HN 0.047 nan 8.280 nan 0.000 0.534 287 W N -2.415 119.060 121.300 0.290 0.000 2.576 287 W HA -0.063 4.600 4.660 0.004 0.000 0.270 287 W C 1.905 178.671 176.519 0.412 0.000 1.255 287 W CA 0.949 58.460 57.345 0.277 0.000 1.314 287 W CB -0.352 29.208 29.460 0.167 0.000 1.101 287 W HN 0.062 nan 8.180 nan 0.000 0.595 288 Y N -1.112 119.425 120.300 0.395 0.000 2.607 288 Y HA 0.225 4.777 4.550 0.004 0.000 0.276 288 Y C 1.887 177.883 175.900 0.159 0.000 1.117 288 Y CA 0.900 59.182 58.100 0.303 0.000 1.273 288 Y CB -0.292 38.337 38.460 0.282 0.000 1.282 288 Y HN -0.256 nan 8.280 nan 0.000 0.514 289 L N -0.835 120.478 121.223 0.150 0.000 2.121 289 L HA 0.096 4.440 4.340 0.005 0.000 0.200 289 L C 2.512 179.381 176.870 -0.001 0.000 1.077 289 L CA 1.074 55.925 54.840 0.019 0.000 0.766 289 L CB -0.765 41.339 42.059 0.075 0.000 0.931 289 L HN 0.153 nan 8.230 nan 0.000 0.452 290 A N -1.008 121.844 122.820 0.053 0.000 2.014 290 A HA -0.092 4.231 4.320 0.005 0.000 0.218 290 A C 1.579 179.183 177.584 0.032 0.000 1.163 290 A CA 0.935 52.999 52.037 0.046 0.000 0.652 290 A CB -0.254 18.819 19.000 0.121 0.000 0.808 290 A HN 0.428 nan 8.150 nan 0.000 0.449 291 S N -2.546 113.175 115.700 0.035 0.000 3.402 291 S HA -0.186 4.288 4.470 0.005 0.000 0.329 291 S C 1.425 176.050 174.600 0.043 0.000 1.194 291 S CA 1.273 59.489 58.200 0.026 0.000 0.951 291 S CB -2.065 61.131 63.200 -0.007 0.000 0.975 291 S HN 2.384 nan 8.310 nan 0.000 0.574 292 G N 0.773 109.585 108.800 0.019 0.000 2.159 292 G HA2 -0.341 3.622 3.960 0.005 0.000 0.256 292 G HA3 -0.341 3.622 3.960 0.005 0.000 0.256 292 G C 0.047 175.133 174.900 0.311 0.000 0.977 292 G CA 0.341 45.490 45.100 0.082 0.000 0.652 292 G HN 0.715 nan 8.290 nan 0.000 0.531 293 N N 1.044 119.882 118.700 0.231 0.000 2.843 293 N HA 0.494 5.237 4.740 0.005 0.000 0.284 293 N C 0.608 176.220 175.510 0.170 0.000 1.274 293 N CA 1.121 54.298 53.050 0.211 0.000 1.045 293 N CB -0.328 38.181 38.487 0.037 0.000 1.370 293 N HN 0.947 nan 8.380 nan 0.000 0.525 294 G N -0.971 108.045 108.800 0.360 0.000 2.673 294 G HA2 0.259 4.223 3.960 0.005 0.000 0.292 294 G HA3 0.259 4.223 3.960 0.005 0.000 0.292 294 G C 0.450 175.589 174.900 0.398 0.000 1.450 294 G CA -0.670 44.582 45.100 0.254 0.000 0.837 294 G HN 0.186 nan 8.290 nan 0.000 0.505 295 L N -0.171 121.208 121.223 0.259 0.000 2.083 295 L HA -0.044 4.299 4.340 0.005 0.000 0.209 295 L C 2.699 179.695 176.870 0.209 0.000 1.083 295 L CA 1.527 56.535 54.840 0.280 0.000 0.752 295 L CB -0.103 42.046 42.059 0.150 0.000 0.899 295 L HN 0.704 nan 8.230 nan 0.000 0.433 296 E N -0.546 119.771 120.200 0.195 0.000 2.075 296 E HA -0.114 4.240 4.350 0.005 0.000 0.190 296 E C 2.306 178.998 176.600 0.153 0.000 0.969 296 E CA 1.133 57.638 56.400 0.175 0.000 0.815 296 E CB -0.077 29.765 29.700 0.237 0.000 0.776 296 E HN 0.463 nan 8.360 nan 0.000 0.457 297 S N 1.896 117.708 115.700 0.187 0.000 2.365 297 S HA -0.224 4.249 4.470 0.005 0.000 0.225 297 S C 2.131 176.746 174.600 0.024 0.000 1.039 297 S CA 1.153 59.435 58.200 0.136 0.000 1.033 297 S CB -0.490 62.796 63.200 0.143 0.000 0.887 297 S HN 0.146 nan 8.310 nan 0.000 0.447 298 L N 1.972 123.207 121.223 0.021 0.000 2.056 298 L HA 0.127 4.471 4.340 0.005 0.000 0.207 298 L C 2.557 179.339 176.870 -0.145 0.000 1.078 298 L CA 2.103 56.868 54.840 -0.126 0.000 0.749 298 L CB -0.864 41.064 42.059 -0.219 0.000 0.901 298 L HN 0.387 nan 8.230 nan 0.000 0.433 299 K N -1.366 118.995 120.400 -0.066 0.000 2.063 299 K HA -0.183 4.140 4.320 0.005 0.000 0.208 299 K C 1.809 178.350 176.600 -0.098 0.000 1.048 299 K CA 2.101 58.350 56.287 -0.063 0.000 0.928 299 K CB -0.252 32.244 32.500 -0.006 0.000 0.713 299 K HN 0.399 nan 8.250 nan 0.000 0.442 300 T N 0.958 115.437 114.554 -0.125 0.000 2.737 300 T HA -0.095 4.258 4.350 0.005 0.000 0.265 300 T C 1.787 176.307 174.700 -0.301 0.000 1.038 300 T CA 1.700 63.664 62.100 -0.226 0.000 1.144 300 T CB -0.140 68.543 68.868 -0.309 0.000 0.866 300 T HN 0.232 nan 8.240 nan 0.000 0.434 301 M N 0.469 119.857 119.600 -0.353 0.000 2.080 301 M HA -0.016 4.467 4.480 0.005 0.000 0.260 301 M C 2.225 178.465 176.300 -0.101 0.000 1.068 301 M CA 1.653 56.784 55.300 -0.282 0.000 1.109 301 M CB -0.709 31.481 32.600 -0.683 0.000 1.342 301 M HN 0.171 nan 8.290 nan 0.000 0.405 302 I N 0.017 120.495 120.570 -0.153 0.000 2.194 302 I HA -0.310 3.863 4.170 0.005 0.000 0.246 302 I C 2.197 178.273 176.117 -0.068 0.000 1.093 302 I CA 1.056 62.294 61.300 -0.103 0.000 1.355 302 I CB -0.345 37.588 38.000 -0.113 0.000 1.046 302 I HN 0.245 nan 8.210 nan 0.000 0.413 303 L N 0.319 121.498 121.223 -0.074 0.000 2.156 303 L HA -0.167 4.176 4.340 0.005 0.000 0.208 303 L C 2.411 179.255 176.870 -0.044 0.000 1.095 303 L CA 1.578 56.384 54.840 -0.057 0.000 0.770 303 L CB -1.054 40.968 42.059 -0.061 0.000 0.914 303 L HN 0.276 nan 8.230 nan 0.000 0.439 304 E N -0.301 119.872 120.200 -0.044 0.000 2.058 304 E HA -0.242 4.111 4.350 0.005 0.000 0.194 304 E C 2.154 178.760 176.600 0.010 0.000 0.997 304 E CA 1.349 57.744 56.400 -0.009 0.000 0.801 304 E CB 0.122 29.844 29.700 0.037 0.000 0.746 304 E HN 0.275 nan 8.360 nan 0.000 0.450 305 I N 1.407 121.982 120.570 0.008 0.000 2.202 305 I HA -0.238 3.935 4.170 0.005 0.000 0.242 305 I C 2.481 178.572 176.117 -0.043 0.000 1.091 305 I CA 1.280 62.551 61.300 -0.049 0.000 1.368 305 I CB -1.339 36.576 38.000 -0.143 0.000 1.058 305 I HN 0.189 nan 8.210 nan 0.000 0.410 306 K N 1.172 121.545 120.400 -0.044 0.000 2.034 306 K HA -0.254 4.069 4.320 0.005 0.000 0.214 306 K C 1.816 178.401 176.600 -0.025 0.000 1.051 306 K CA 2.076 58.340 56.287 -0.038 0.000 0.931 306 K CB -0.063 32.417 32.500 -0.034 0.000 0.715 306 K HN 0.291 nan 8.250 nan 0.000 0.446 307 N N 0.044 118.734 118.700 -0.016 0.000 2.309 307 N HA -0.096 4.647 4.740 0.005 0.000 0.182 307 N C 1.438 176.948 175.510 0.000 0.000 1.018 307 N CA 1.167 54.214 53.050 -0.006 0.000 0.876 307 N CB -0.133 38.351 38.487 -0.006 0.000 0.972 307 N HN 0.316 nan 8.380 nan 0.000 0.434 308 A N -0.036 122.786 122.820 0.002 0.000 2.021 308 A HA 0.086 4.409 4.320 0.005 0.000 0.216 308 A C 2.184 179.754 177.584 -0.023 0.000 1.163 308 A CA 0.478 52.519 52.037 0.006 0.000 0.676 308 A CB -0.102 18.922 19.000 0.040 0.000 0.818 308 A HN 0.090 nan 8.150 nan 0.000 0.453 309 V N 0.284 120.156 119.914 -0.070 0.000 3.406 309 V HA -0.018 4.106 4.120 0.005 0.000 0.263 309 V C 1.108 177.198 176.094 -0.007 0.000 1.172 309 V CA 0.554 62.749 62.300 -0.174 0.000 1.140 309 V CB -0.633 31.039 31.823 -0.252 0.000 0.784 309 V HN 0.436 nan 8.190 nan 0.000 0.467 310 K N 0.000 120.409 120.400 0.015 0.000 2.780 310 K HA 0.000 4.323 4.320 0.005 0.000 0.191 310 K CA 0.000 56.308 56.287 0.036 0.000 0.838 310 K CB 0.000 32.513 32.500 0.022 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543