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 3ivb_1_A DATA FIRST_RESID 28 DATA SEQUENCE KVVKFSYMWT INNFSFCREE MGEVIKSSTF SSGANDKLKW CLRVNPKGLD DATA SEQUENCE EESKDYLSLY LLLVSCPKXE VRAKFKFSIL NAKGEETKAM ESQRAYRFVQ DATA SEQUENCE GKDWGFKKFI RRDFLLDEAN GLLPDDKLTL FCEVSVVQ 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.623 176.600 0.038 0.000 0.988 28 K CA 0.000 56.303 56.287 0.027 0.000 0.838 28 K CB 0.000 32.514 32.500 0.024 0.000 1.064 29 V N -0.285 119.649 119.914 0.033 0.000 2.637 29 V HA 0.709 4.828 4.120 -0.001 0.000 0.296 29 V C 0.278 176.409 176.094 0.062 0.000 1.046 29 V CA -0.713 61.612 62.300 0.042 0.000 1.066 29 V CB 0.879 32.713 31.823 0.018 0.000 0.968 29 V HN 0.719 nan 8.190 nan 0.000 0.483 30 V N 4.945 124.919 119.914 0.099 0.000 2.378 30 V HA 0.464 4.583 4.120 -0.001 0.000 0.288 30 V C 0.130 176.351 176.094 0.212 0.000 1.016 30 V CA -0.577 61.809 62.300 0.144 0.000 0.840 30 V CB 1.365 33.278 31.823 0.150 0.000 0.994 30 V HN 1.023 nan 8.190 nan 0.000 0.431 31 K N 5.183 125.683 120.400 0.167 0.000 2.206 31 K HA 0.764 5.084 4.320 -0.001 0.000 0.264 31 K C -1.148 175.587 176.600 0.224 0.000 0.967 31 K CA -0.406 55.940 56.287 0.098 0.000 0.844 31 K CB 1.241 33.745 32.500 0.007 0.000 1.099 31 K HN 0.582 nan 8.250 nan 0.000 0.441 32 F N -0.361 119.567 119.950 -0.036 0.000 2.789 32 F HA 0.645 5.171 4.527 -0.002 0.000 0.319 32 F C -1.085 174.675 175.800 -0.068 0.000 1.168 32 F CA -1.030 56.965 58.000 -0.009 0.000 0.934 32 F CB 1.025 40.051 39.000 0.043 0.000 1.375 32 F HN 0.429 nan 8.300 nan 0.000 0.480 33 S N -0.153 115.579 115.700 0.053 0.000 2.607 33 S HA 0.778 5.247 4.470 -0.001 0.000 0.273 33 S C -2.242 172.241 174.600 -0.196 0.000 1.148 33 S CA -0.692 57.342 58.200 -0.277 0.000 0.833 33 S CB 2.247 65.227 63.200 -0.366 0.000 1.130 33 S HN 1.336 nan 8.310 nan 0.000 0.470 34 Y N 0.945 120.854 120.300 -0.651 0.000 2.441 34 Y HA 0.620 5.168 4.550 -0.003 0.000 0.334 34 Y C -1.138 174.646 175.900 -0.193 0.000 1.061 34 Y CA -0.900 56.854 58.100 -0.576 0.000 1.032 34 Y CB 2.063 39.628 38.460 -1.491 0.000 1.266 34 Y HN 1.001 nan 8.280 nan 0.000 0.441 35 M N 6.555 125.824 119.600 -0.551 0.000 2.149 35 M HA 0.292 4.771 4.480 -0.001 0.000 0.342 35 M C -2.016 174.002 176.300 -0.471 0.000 1.068 35 M CA -0.543 54.648 55.300 -0.183 0.000 0.991 35 M CB 0.804 33.406 32.600 0.003 0.000 1.596 35 M HN 0.823 nan 8.290 nan 0.000 0.439 36 W N 5.767 126.908 121.300 -0.265 0.000 2.361 36 W HA 0.474 5.139 4.660 0.008 0.000 0.314 36 W C -1.327 175.188 176.519 -0.007 0.000 1.041 36 W CA -0.577 56.725 57.345 -0.071 0.000 1.241 36 W CB 1.353 30.920 29.460 0.178 0.000 1.279 36 W HN 0.520 nan 8.180 nan 0.000 0.436 37 T N 7.988 122.632 114.554 0.150 0.000 2.743 37 T HA 0.451 4.800 4.350 -0.001 0.000 0.292 37 T C 0.046 174.660 174.700 -0.145 0.000 0.972 37 T CA -0.306 61.763 62.100 -0.052 0.000 0.967 37 T CB 0.323 69.195 68.868 0.008 0.000 0.926 37 T HN 0.188 nan 8.240 nan 0.000 0.459 38 I N 4.559 124.913 120.570 -0.361 0.000 2.312 38 I HA 0.253 4.422 4.170 -0.001 0.000 0.291 38 I C 0.558 176.640 176.117 -0.060 0.000 1.031 38 I CA -0.696 60.444 61.300 -0.268 0.000 1.293 38 I CB 0.581 38.344 38.000 -0.394 0.000 1.403 38 I HN 0.490 nan 8.210 nan 0.000 0.484 39 N N 6.001 124.709 118.700 0.014 0.000 2.495 39 N HA 0.219 4.959 4.740 -0.001 0.000 0.280 39 N C 0.025 175.558 175.510 0.038 0.000 1.168 39 N CA -0.411 52.657 53.050 0.030 0.000 0.978 39 N CB 0.852 39.363 38.487 0.040 0.000 1.191 39 N HN 0.502 nan 8.380 nan 0.000 0.497 40 N N 0.193 118.913 118.700 0.033 0.000 2.727 40 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 40 N C -0.712 174.793 175.510 -0.008 0.000 1.048 40 N CA 0.566 53.624 53.050 0.014 0.000 0.714 40 N CB -1.704 36.781 38.487 -0.003 0.000 0.959 40 N HN 0.493 nan 8.380 nan 0.000 0.544 41 F N 1.213 121.091 119.950 -0.120 0.000 2.538 41 F HA 0.261 4.794 4.527 0.011 0.000 0.371 41 F C 0.902 176.580 175.800 -0.203 0.000 1.087 41 F CA 0.358 58.241 58.000 -0.194 0.000 1.250 41 F CB 0.690 39.541 39.000 -0.248 0.000 1.110 41 F HN 0.081 nan 8.300 nan 0.000 0.570 42 S N 4.968 120.190 115.700 -0.798 0.000 2.546 42 S HA 0.428 4.897 4.470 -0.001 0.000 0.274 42 S C -0.311 173.869 174.600 -0.700 0.000 1.121 42 S CA -0.711 57.215 58.200 -0.456 0.000 0.887 42 S CB 0.696 63.747 63.200 -0.248 0.000 1.094 42 S HN 0.507 nan 8.310 nan 0.000 0.474 43 F N 1.659 121.525 119.950 -0.141 0.000 2.692 43 F HA 0.309 4.830 4.527 -0.011 0.000 0.303 43 F C 1.227 176.982 175.800 -0.074 0.000 1.114 43 F CA -0.365 57.584 58.000 -0.083 0.000 1.361 43 F CB 0.104 39.131 39.000 0.045 0.000 1.063 43 F HN 0.543 nan 8.300 nan 0.000 0.550 44 C N 1.649 120.954 119.300 0.008 0.000 2.281 44 C HA 0.244 4.703 4.460 -0.001 0.000 0.336 44 C C 2.201 177.172 174.990 -0.032 0.000 1.217 44 C CA -0.718 58.304 59.018 0.007 0.000 1.730 44 C CB -0.574 27.164 27.740 -0.003 0.000 2.338 44 C HN 0.692 nan 8.230 nan 0.000 0.521 45 R N 2.484 122.985 120.500 0.001 0.000 2.105 45 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 45 R C 1.404 177.694 176.300 -0.016 0.000 1.135 45 R CA 2.152 58.248 56.100 -0.006 0.000 0.967 45 R CB 0.055 30.369 30.300 0.022 0.000 0.861 45 R HN 0.820 nan 8.270 nan 0.000 0.442 46 E N -0.123 120.071 120.200 -0.010 0.000 2.478 46 E HA -0.106 4.244 4.350 -0.001 0.000 0.198 46 E C 1.027 177.614 176.600 -0.021 0.000 1.046 46 E CA 0.979 57.373 56.400 -0.010 0.000 0.870 46 E CB 0.288 29.987 29.700 -0.003 0.000 0.818 46 E HN 0.525 nan 8.360 nan 0.000 0.527 47 E N -1.341 118.837 120.200 -0.038 0.000 2.364 47 E HA 0.110 4.459 4.350 -0.001 0.000 0.203 47 E C 1.400 177.956 176.600 -0.073 0.000 0.888 47 E CA 0.083 56.454 56.400 -0.049 0.000 0.989 47 E CB 0.159 29.827 29.700 -0.053 0.000 0.985 47 E HN 0.079 nan 8.360 nan 0.000 0.499 48 M N 0.075 119.610 119.600 -0.108 0.000 2.486 48 M HA 0.230 4.710 4.480 -0.001 0.000 0.264 48 M C 0.462 176.710 176.300 -0.087 0.000 1.125 48 M CA 1.081 56.288 55.300 -0.156 0.000 1.144 48 M CB 0.911 33.331 32.600 -0.300 0.000 1.353 48 M HN 0.106 nan 8.290 nan 0.000 0.466 49 G N 0.144 108.913 108.800 -0.052 0.000 2.663 49 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.686 49 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.686 49 G C -0.009 174.887 174.900 -0.007 0.000 1.246 49 G CA -0.005 45.085 45.100 -0.017 0.000 0.795 49 G HN 0.415 nan 8.290 nan 0.000 0.627 50 E N -1.228 118.980 120.200 0.013 0.000 2.158 50 E HA 0.214 4.564 4.350 -0.001 0.000 0.191 50 E C 0.831 177.462 176.600 0.052 0.000 0.982 50 E CA 1.374 57.792 56.400 0.031 0.000 0.823 50 E CB 0.119 29.835 29.700 0.027 0.000 0.766 50 E HN 0.585 nan 8.360 nan 0.000 0.468 51 V N 2.056 122.000 119.914 0.051 0.000 2.760 51 V HA 0.317 4.437 4.120 -0.001 0.000 0.309 51 V C -0.630 175.523 176.094 0.098 0.000 1.077 51 V CA -0.892 61.455 62.300 0.080 0.000 0.910 51 V CB 1.947 33.802 31.823 0.053 0.000 1.008 51 V HN 0.087 nan 8.190 nan 0.000 0.424 52 I N 3.332 124.003 120.570 0.168 0.000 2.646 52 I HA 0.630 4.799 4.170 -0.001 0.000 0.299 52 I C -0.238 176.076 176.117 0.330 0.000 1.036 52 I CA -0.888 60.557 61.300 0.242 0.000 1.074 52 I CB 2.036 40.207 38.000 0.285 0.000 1.258 52 I HN 0.577 nan 8.210 nan 0.000 0.430 53 K N 2.498 123.036 120.400 0.232 0.000 2.375 53 K HA 0.513 4.832 4.320 -0.001 0.000 0.249 53 K C -0.177 176.285 176.600 -0.230 0.000 0.942 53 K CA -0.562 55.726 56.287 0.001 0.000 0.806 53 K CB 2.698 35.176 32.500 -0.037 0.000 1.227 53 K HN 0.782 nan 8.250 nan 0.000 0.430 54 S N 0.465 115.646 115.700 -0.864 0.000 2.655 54 S HA 0.301 4.770 4.470 -0.001 0.000 0.265 54 S C 0.288 174.621 174.600 -0.445 0.000 1.240 54 S CA -0.710 56.821 58.200 -1.115 0.000 0.986 54 S CB 1.089 63.263 63.200 -1.710 0.000 0.985 54 S HN 0.443 nan 8.310 nan 0.000 0.562 55 S N 1.345 116.873 115.700 -0.287 0.000 2.580 55 S HA 0.327 4.797 4.470 -0.001 0.000 0.266 55 S C 0.701 175.146 174.600 -0.258 0.000 1.354 55 S CA -0.208 57.893 58.200 -0.164 0.000 1.008 55 S CB 0.020 63.211 63.200 -0.015 0.000 0.898 55 S HN 0.982 nan 8.310 nan 0.000 0.555 56 T N 0.253 114.703 114.554 -0.173 0.000 2.882 56 T HA 0.628 4.977 4.350 -0.001 0.000 0.287 56 T C -0.371 174.258 174.700 -0.117 0.000 1.014 56 T CA -0.626 61.357 62.100 -0.194 0.000 1.049 56 T CB 0.050 68.814 68.868 -0.173 0.000 1.001 56 T HN 0.533 nan 8.240 nan 0.000 0.525 57 F N -1.201 118.627 119.950 -0.203 0.000 2.685 57 F HA 0.859 5.385 4.527 -0.002 0.000 0.315 57 F C -0.454 175.400 175.800 0.090 0.000 1.126 57 F CA -0.956 56.988 58.000 -0.094 0.000 0.950 57 F CB 1.313 40.196 39.000 -0.195 0.000 1.360 57 F HN 0.962 nan 8.300 nan 0.000 0.469 58 S N -0.709 115.107 115.700 0.193 0.000 2.727 58 S HA 0.409 4.879 4.470 -0.001 0.000 0.278 58 S C 0.150 174.476 174.600 -0.457 0.000 1.186 58 S CA -0.091 58.034 58.200 -0.124 0.000 0.836 58 S CB 0.731 63.857 63.200 -0.124 0.000 1.186 58 S HN 1.404 nan 8.310 nan 0.000 0.499 59 S N -0.417 114.719 115.700 -0.941 0.000 2.481 59 S HA 0.488 4.957 4.470 -0.001 0.000 0.231 59 S C 0.989 175.465 174.600 -0.208 0.000 0.996 59 S CA 0.478 58.221 58.200 -0.761 0.000 0.942 59 S CB -0.782 62.007 63.200 -0.686 0.000 0.768 59 S HN 1.799 nan 8.310 nan 0.000 0.520 60 G N -1.036 107.676 108.800 -0.146 0.000 2.451 60 G HA2 0.569 4.529 3.960 -0.001 0.000 0.292 60 G HA3 0.569 4.529 3.960 -0.001 0.000 0.292 60 G C 0.338 175.219 174.900 -0.032 0.000 1.427 60 G CA -0.278 44.795 45.100 -0.045 0.000 0.792 60 G HN 0.410 nan 8.290 nan 0.000 0.498 61 A N -0.183 122.633 122.820 -0.006 0.000 2.024 61 A HA -0.028 4.291 4.320 -0.001 0.000 0.220 61 A C 1.880 179.454 177.584 -0.017 0.000 1.164 61 A CA 2.043 54.078 52.037 -0.004 0.000 0.643 61 A CB -0.317 18.687 19.000 0.008 0.000 0.806 61 A HN 0.492 nan 8.150 nan 0.000 0.451 62 N N 0.133 118.821 118.700 -0.021 0.000 2.422 62 N HA -0.031 4.709 4.740 -0.001 0.000 0.181 62 N C -0.193 175.294 175.510 -0.038 0.000 1.080 62 N CA 0.406 53.442 53.050 -0.024 0.000 0.893 62 N CB -0.052 38.425 38.487 -0.017 0.000 0.973 62 N HN 0.439 nan 8.380 nan 0.000 0.456 63 D N 0.972 121.338 120.400 -0.056 0.000 2.339 63 D HA 0.203 4.842 4.640 -0.001 0.000 0.241 63 D C 0.824 177.077 176.300 -0.078 0.000 1.183 63 D CA 0.010 53.965 54.000 -0.076 0.000 0.859 63 D CB 0.955 41.676 40.800 -0.132 0.000 1.067 63 D HN 0.120 nan 8.370 nan 0.000 0.484 64 K N 4.077 124.434 120.400 -0.071 0.000 2.400 64 K HA 0.117 4.436 4.320 -0.001 0.000 0.194 64 K C 1.329 177.857 176.600 -0.120 0.000 1.033 64 K CA 0.069 56.306 56.287 -0.082 0.000 1.021 64 K CB -0.481 31.978 32.500 -0.068 0.000 0.808 64 K HN 0.580 nan 8.250 nan 0.000 0.505 65 L N 2.802 123.950 121.223 -0.125 0.000 2.433 65 L HA 0.106 4.445 4.340 -0.001 0.000 0.275 65 L C -0.422 176.272 176.870 -0.294 0.000 1.128 65 L CA -0.201 54.511 54.840 -0.214 0.000 0.875 65 L CB 0.821 42.804 42.059 -0.127 0.000 1.171 65 L HN 0.272 nan 8.230 nan 0.000 0.463 66 K N 4.327 124.470 120.400 -0.428 0.000 2.182 66 K HA 0.390 4.710 4.320 -0.001 0.000 0.262 66 K C -1.167 175.048 176.600 -0.642 0.000 0.957 66 K CA -0.443 55.605 56.287 -0.398 0.000 0.842 66 K CB 1.961 34.299 32.500 -0.271 0.000 1.099 66 K HN 0.340 nan 8.250 nan 0.000 0.438 67 W N 1.507 122.457 121.300 -0.583 0.000 2.799 67 W HA 0.511 5.169 4.660 -0.003 0.000 0.349 67 W C 0.105 176.161 176.519 -0.772 0.000 1.100 67 W CA -0.440 56.478 57.345 -0.712 0.000 1.174 67 W CB 1.313 30.155 29.460 -1.030 0.000 1.427 67 W HN 0.705 nan 8.180 nan 0.000 0.547 68 C N 0.006 119.184 119.300 -0.203 0.000 3.236 68 C HA 0.845 5.304 4.460 -0.001 0.000 0.312 68 C C -0.905 174.115 174.990 0.050 0.000 1.374 68 C CA -1.266 57.681 59.018 -0.118 0.000 1.455 68 C CB 0.434 28.060 27.740 -0.190 0.000 1.834 68 C HN 0.658 nan 8.230 nan 0.000 0.460 69 L N 1.961 123.166 121.223 -0.029 0.000 2.360 69 L HA 0.700 5.039 4.340 -0.001 0.000 0.271 69 L C 0.273 177.092 176.870 -0.085 0.000 1.057 69 L CA -0.441 54.396 54.840 -0.006 0.000 0.803 69 L CB 1.059 43.154 42.059 0.061 0.000 1.207 69 L HN 0.864 nan 8.230 nan 0.000 0.445 70 R N 1.754 122.318 120.500 0.107 0.000 2.575 70 R HA 0.676 5.016 4.340 -0.001 0.000 0.293 70 R C -2.085 174.396 176.300 0.301 0.000 0.983 70 R CA -0.455 55.758 56.100 0.189 0.000 0.887 70 R CB 2.221 32.595 30.300 0.124 0.000 1.184 70 R HN 0.442 nan 8.270 nan 0.000 0.445 71 V N 3.754 123.892 119.914 0.373 0.000 2.604 71 V HA 0.330 4.449 4.120 -0.001 0.000 0.305 71 V C -0.753 175.490 176.094 0.248 0.000 1.043 71 V CA -0.959 61.518 62.300 0.295 0.000 0.888 71 V CB 2.065 34.047 31.823 0.265 0.000 0.995 71 V HN 0.753 nan 8.190 nan 0.000 0.429 72 N N 6.095 124.942 118.700 0.245 0.000 2.527 72 N HA 0.379 5.118 4.740 -0.001 0.000 0.236 72 N C -2.101 173.549 175.510 0.233 0.000 0.999 72 N CA -1.435 51.740 53.050 0.209 0.000 0.935 72 N CB 1.794 40.408 38.487 0.212 0.000 1.132 72 N HN 0.311 nan 8.380 nan 0.000 0.511 73 P HA -0.162 nan 4.420 nan 0.000 0.217 73 P C -0.699 176.832 177.300 0.386 0.000 1.148 73 P CA 1.430 64.677 63.100 0.246 0.000 0.828 73 P CB 0.325 31.989 31.700 -0.060 0.000 0.783 74 K N -0.238 120.327 120.400 0.274 0.000 2.376 74 K HA 0.490 4.809 4.320 -0.001 0.000 0.257 74 K C 0.364 177.094 176.600 0.217 0.000 0.939 74 K CA -0.871 55.572 56.287 0.259 0.000 0.809 74 K CB 1.703 34.321 32.500 0.197 0.000 1.121 74 K HN -0.141 nan 8.250 nan 0.000 0.425 75 G N 2.189 111.129 108.800 0.235 0.000 2.287 75 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.235 75 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.235 75 G C 0.635 175.630 174.900 0.158 0.000 1.258 75 G CA -0.271 44.959 45.100 0.215 0.000 0.884 75 G HN 0.649 nan 8.290 nan 0.000 0.518 76 L N 1.201 122.508 121.223 0.140 0.000 2.591 76 L HA 0.152 4.491 4.340 -0.001 0.000 0.228 76 L C 0.471 177.385 176.870 0.072 0.000 1.133 76 L CA 0.249 55.145 54.840 0.093 0.000 0.880 76 L CB -0.361 41.739 42.059 0.069 0.000 1.033 76 L HN 0.726 nan 8.230 nan 0.000 0.450 77 D N -3.392 117.060 120.400 0.085 0.000 2.493 77 D HA 0.073 4.712 4.640 -0.001 0.000 0.239 77 D C 0.663 177.009 176.300 0.076 0.000 1.049 77 D CA -0.623 53.417 54.000 0.067 0.000 1.008 77 D CB 1.089 41.921 40.800 0.053 0.000 1.398 77 D HN -0.225 nan 8.370 nan 0.000 0.513 78 E N 0.298 120.535 120.200 0.062 0.000 2.097 78 E HA -0.293 4.057 4.350 -0.001 0.000 0.196 78 E C 1.528 178.175 176.600 0.078 0.000 1.000 78 E CA 2.030 58.469 56.400 0.064 0.000 0.804 78 E CB -0.078 29.651 29.700 0.048 0.000 0.740 78 E HN 0.635 nan 8.360 nan 0.000 0.454 79 E N -0.620 119.621 120.200 0.068 0.000 2.118 79 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 79 E C 1.134 177.786 176.600 0.086 0.000 0.992 79 E CA 1.462 57.900 56.400 0.064 0.000 0.804 79 E CB -0.080 29.643 29.700 0.039 0.000 0.741 79 E HN 0.366 nan 8.360 nan 0.000 0.458 80 S N -0.243 115.521 115.700 0.106 0.000 2.572 80 S HA 0.084 4.553 4.470 -0.001 0.000 0.228 80 S C 1.317 176.086 174.600 0.282 0.000 0.963 80 S CA -0.230 58.070 58.200 0.166 0.000 0.939 80 S CB 0.179 63.448 63.200 0.115 0.000 0.804 80 S HN 0.270 nan 8.310 nan 0.000 0.480 81 K N 1.280 121.804 120.400 0.207 0.000 2.281 81 K HA -0.095 4.224 4.320 -0.001 0.000 0.203 81 K C 0.207 176.894 176.600 0.147 0.000 1.046 81 K CA 1.553 57.937 56.287 0.161 0.000 0.938 81 K CB -0.337 32.227 32.500 0.106 0.000 0.737 81 K HN 0.194 nan 8.250 nan 0.000 0.458 82 D N -0.375 120.127 120.400 0.170 0.000 2.342 82 D HA 0.094 4.734 4.640 -0.001 0.000 0.221 82 D C -0.572 175.620 176.300 -0.179 0.000 1.101 82 D CA 0.216 54.201 54.000 -0.026 0.000 0.837 82 D CB 0.049 40.787 40.800 -0.103 0.000 0.938 82 D HN 0.208 nan 8.370 nan 0.000 0.508 83 Y N -0.124 120.221 120.300 0.075 0.000 2.562 83 Y HA 0.418 4.968 4.550 0.000 0.000 0.343 83 Y C 0.009 176.023 175.900 0.191 0.000 1.025 83 Y CA -1.239 56.928 58.100 0.112 0.000 1.082 83 Y CB 1.990 40.518 38.460 0.112 0.000 1.264 83 Y HN -0.243 nan 8.280 nan 0.000 0.478 84 L N 1.480 122.944 121.223 0.402 0.000 2.289 84 L HA 0.552 4.891 4.340 -0.001 0.000 0.285 84 L C -0.718 176.383 176.870 0.386 0.000 1.049 84 L CA 0.020 55.104 54.840 0.407 0.000 0.804 84 L CB 0.696 43.008 42.059 0.422 0.000 1.195 84 L HN 0.588 nan 8.230 nan 0.000 0.428 85 S N 5.637 121.520 115.700 0.305 0.000 2.489 85 S HA 0.680 5.149 4.470 -0.001 0.000 0.291 85 S C -0.892 173.749 174.600 0.068 0.000 1.151 85 S CA -0.519 57.805 58.200 0.207 0.000 1.082 85 S CB 1.654 65.028 63.200 0.290 0.000 1.019 85 S HN 0.517 nan 8.310 nan 0.000 0.492 86 L N 3.532 124.600 121.223 -0.260 0.000 2.410 86 L HA 0.682 5.022 4.340 -0.001 0.000 0.270 86 L C -2.046 174.314 176.870 -0.849 0.000 0.983 86 L CA -0.441 54.095 54.840 -0.507 0.000 0.822 86 L CB 0.967 42.475 42.059 -0.918 0.000 1.285 86 L HN 0.675 nan 8.230 nan 0.000 0.409 87 Y N 4.006 124.124 120.300 -0.305 0.000 2.553 87 Y HA 0.639 5.187 4.550 -0.003 0.000 0.347 87 Y C -0.870 174.998 175.900 -0.053 0.000 1.019 87 Y CA -0.884 57.130 58.100 -0.142 0.000 1.032 87 Y CB 2.121 40.544 38.460 -0.062 0.000 1.284 87 Y HN 0.560 nan 8.280 nan 0.000 0.466 88 L N 3.779 125.166 121.223 0.272 0.000 2.275 88 L HA 0.661 5.000 4.340 -0.001 0.000 0.288 88 L C -1.550 175.541 176.870 0.369 0.000 1.046 88 L CA -0.605 54.403 54.840 0.280 0.000 0.805 88 L CB 0.930 43.057 42.059 0.113 0.000 1.193 88 L HN 0.593 nan 8.230 nan 0.000 0.426 89 L N 5.562 126.957 121.223 0.287 0.000 2.362 89 L HA 0.548 4.887 4.340 -0.001 0.000 0.275 89 L C -1.294 175.651 176.870 0.125 0.000 0.998 89 L CA -0.548 54.423 54.840 0.219 0.000 0.820 89 L CB 1.716 43.813 42.059 0.064 0.000 1.270 89 L HN 0.665 nan 8.230 nan 0.000 0.415 90 L N 5.767 127.011 121.223 0.034 0.000 2.315 90 L HA 0.330 4.670 4.340 -0.001 0.000 0.283 90 L C 0.316 176.995 176.870 -0.318 0.000 1.089 90 L CA 0.475 55.037 54.840 -0.464 0.000 0.833 90 L CB 1.337 43.072 42.059 -0.540 0.000 1.170 90 L HN 0.651 nan 8.230 nan 0.000 0.442 91 V N 2.734 122.413 119.914 -0.393 0.000 2.575 91 V HA 0.069 4.188 4.120 -0.001 0.000 0.242 91 V C 1.219 177.165 176.094 -0.247 0.000 1.045 91 V CA 1.112 63.256 62.300 -0.261 0.000 1.065 91 V CB 0.046 31.727 31.823 -0.237 0.000 0.717 91 V HN 0.907 nan 8.190 nan 0.000 0.467 92 S N -0.953 114.558 115.700 -0.316 0.000 2.669 92 S HA 0.225 4.694 4.470 -0.001 0.000 0.270 92 S C -0.201 174.270 174.600 -0.216 0.000 1.225 92 S CA -0.499 57.555 58.200 -0.243 0.000 0.991 92 S CB 1.325 64.376 63.200 -0.249 0.000 0.987 92 S HN 0.290 nan 8.310 nan 0.000 0.552 93 C N 3.897 123.106 119.300 -0.152 0.000 2.281 93 C HA 0.562 5.021 4.460 -0.001 0.000 0.336 93 C C -2.087 172.838 174.990 -0.108 0.000 1.217 93 C CA -1.790 57.159 59.018 -0.115 0.000 1.730 93 C CB -0.667 27.023 27.740 -0.082 0.000 2.338 93 C HN 0.783 nan 8.230 nan 0.000 0.521 94 P HA 0.326 nan 4.420 nan 0.000 0.275 94 P C -0.025 177.249 177.300 -0.044 0.000 1.227 94 P CA 0.137 63.189 63.100 -0.080 0.000 0.781 94 P CB 0.536 32.200 31.700 -0.060 0.000 0.906 98 V N 3.762 123.760 119.914 0.141 0.000 2.577 98 V HA 0.648 4.767 4.120 -0.001 0.000 0.303 98 V C -0.575 175.708 176.094 0.315 0.000 1.042 98 V CA -0.715 61.715 62.300 0.218 0.000 0.872 98 V CB 1.695 33.648 31.823 0.216 0.000 0.998 98 V HN 0.650 nan 8.190 nan 0.000 0.423 99 R N 3.363 124.046 120.500 0.304 0.000 2.744 99 R HA 0.977 5.316 4.340 -0.001 0.000 0.279 99 R C -1.060 175.437 176.300 0.328 0.000 0.977 99 R CA -0.797 55.506 56.100 0.337 0.000 0.906 99 R CB 2.543 32.942 30.300 0.164 0.000 1.197 99 R HN 0.813 nan 8.270 nan 0.000 0.463 100 A N 2.312 125.377 122.820 0.407 0.000 2.517 100 A HA 0.483 4.803 4.320 -0.001 0.000 0.297 100 A C -1.314 176.422 177.584 0.253 0.000 1.050 100 A CA -1.085 51.094 52.037 0.237 0.000 0.694 100 A CB 1.659 20.673 19.000 0.024 0.000 1.277 100 A HN 0.727 nan 8.150 nan 0.000 0.400 101 K N 0.552 120.967 120.400 0.026 0.000 2.087 101 K HA 0.770 5.090 4.320 -0.001 0.000 0.255 101 K C -1.014 175.516 176.600 -0.117 0.000 0.988 101 K CA -0.209 55.995 56.287 -0.138 0.000 0.915 101 K CB 1.124 33.505 32.500 -0.199 0.000 1.043 101 K HN 0.659 nan 8.250 nan 0.000 0.457 102 F N -1.280 118.571 119.950 -0.166 0.000 2.654 102 F HA 0.566 5.093 4.527 -0.001 0.000 0.308 102 F C -1.098 174.477 175.800 -0.376 0.000 1.108 102 F CA -1.226 56.569 58.000 -0.341 0.000 0.957 102 F CB 1.537 40.290 39.000 -0.412 0.000 1.309 102 F HN 0.290 nan 8.300 nan 0.000 0.446 103 K N 2.137 122.375 120.400 -0.269 0.000 2.482 103 K HA 0.650 4.970 4.320 -0.001 0.000 0.251 103 K C -2.385 174.090 176.600 -0.209 0.000 0.936 103 K CA -0.507 55.654 56.287 -0.211 0.000 0.791 103 K CB 1.566 34.003 32.500 -0.105 0.000 1.213 103 K HN 0.606 nan 8.250 nan 0.000 0.428 104 F N 1.390 121.472 119.950 0.221 0.000 2.492 104 F HA 0.534 5.063 4.527 0.003 0.000 0.327 104 F C 0.273 176.247 175.800 0.290 0.000 1.079 104 F CA -0.507 57.571 58.000 0.131 0.000 0.967 104 F CB 2.175 41.084 39.000 -0.150 0.000 1.169 104 F HN 0.600 nan 8.300 nan 0.000 0.472 105 S N 1.373 117.382 115.700 0.516 0.000 2.607 105 S HA 0.838 5.307 4.470 -0.001 0.000 0.273 105 S C -1.223 173.641 174.600 0.440 0.000 1.148 105 S CA -0.925 57.563 58.200 0.480 0.000 0.833 105 S CB 1.645 65.045 63.200 0.333 0.000 1.130 105 S HN 0.444 nan 8.310 nan 0.000 0.470 106 I N 1.437 122.200 120.570 0.321 0.000 2.377 106 I HA 0.382 4.551 4.170 -0.001 0.000 0.293 106 I C -0.729 175.462 176.117 0.123 0.000 0.987 106 I CA -0.899 60.529 61.300 0.213 0.000 1.185 106 I CB 1.432 39.529 38.000 0.163 0.000 1.341 106 I HN 0.470 nan 8.210 nan 0.000 0.455 107 L N 6.098 127.366 121.223 0.074 0.000 2.276 107 L HA 0.324 4.663 4.340 -0.001 0.000 0.286 107 L C 0.167 177.037 176.870 -0.001 0.000 1.061 107 L CA -0.700 54.146 54.840 0.010 0.000 0.807 107 L CB 0.620 42.654 42.059 -0.042 0.000 1.177 107 L HN 0.687 nan 8.230 nan 0.000 0.429 108 N N 2.631 121.328 118.700 -0.004 0.000 2.366 108 N HA 0.201 4.940 4.740 -0.001 0.000 0.277 108 N C 0.796 176.292 175.510 -0.024 0.000 1.275 108 N CA -0.102 52.944 53.050 -0.006 0.000 0.964 108 N CB 0.614 39.103 38.487 0.004 0.000 1.167 108 N HN 0.555 nan 8.380 nan 0.000 0.568 109 A N -0.439 122.365 122.820 -0.025 0.000 2.019 109 A HA -0.144 4.175 4.320 -0.001 0.000 0.219 109 A C 1.629 179.196 177.584 -0.029 0.000 1.164 109 A CA 1.404 53.423 52.037 -0.029 0.000 0.644 109 A CB -0.614 18.368 19.000 -0.029 0.000 0.805 109 A HN 0.729 nan 8.150 nan 0.000 0.449 110 K N -1.662 118.722 120.400 -0.027 0.000 2.400 110 K HA 0.283 4.602 4.320 -0.001 0.000 0.194 110 K C 1.124 177.702 176.600 -0.037 0.000 1.033 110 K CA 0.701 56.970 56.287 -0.029 0.000 1.021 110 K CB 0.095 32.581 32.500 -0.024 0.000 0.808 110 K HN 0.664 nan 8.250 nan 0.000 0.505 111 G N 1.059 109.833 108.800 -0.044 0.000 2.159 111 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.227 111 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.227 111 G C -0.520 174.333 174.900 -0.078 0.000 0.986 111 G CA -0.215 44.846 45.100 -0.066 0.000 0.651 111 G HN 0.357 nan 8.290 nan 0.000 0.523 112 E N 0.500 120.670 120.200 -0.051 0.000 2.319 112 E HA 0.504 4.853 4.350 -0.001 0.000 0.268 112 E C 0.028 176.613 176.600 -0.025 0.000 1.050 112 E CA -0.570 55.804 56.400 -0.042 0.000 0.878 112 E CB 1.116 30.803 29.700 -0.021 0.000 1.066 112 E HN 0.411 nan 8.360 nan 0.000 0.406 113 E N 1.537 121.728 120.200 -0.016 0.000 2.257 113 E HA 0.086 4.435 4.350 -0.001 0.000 0.278 113 E C -0.544 176.084 176.600 0.047 0.000 1.049 113 E CA -0.008 56.413 56.400 0.034 0.000 0.876 113 E CB 0.683 30.420 29.700 0.061 0.000 1.035 113 E HN 0.449 nan 8.360 nan 0.000 0.419 114 T N 0.278 114.871 114.554 0.065 0.000 2.906 114 T HA 0.298 4.647 4.350 -0.001 0.000 0.295 114 T C -0.329 174.386 174.700 0.025 0.000 1.075 114 T CA -1.107 61.021 62.100 0.047 0.000 1.005 114 T CB 1.340 70.250 68.868 0.070 0.000 1.136 114 T HN 0.341 nan 8.240 nan 0.000 0.498 115 K N -0.454 119.911 120.400 -0.059 0.000 3.077 115 K HA -0.121 4.198 4.320 -0.001 0.000 0.264 115 K C 0.431 176.978 176.600 -0.087 0.000 1.008 115 K CA 0.842 57.018 56.287 -0.185 0.000 0.740 115 K CB -2.643 29.640 32.500 -0.361 0.000 1.273 115 K HN 1.204 nan 8.250 nan 0.000 0.477 116 A N 0.556 123.387 122.820 0.018 0.000 2.445 116 A HA 0.535 4.855 4.320 -0.001 0.000 0.242 116 A C 0.332 177.951 177.584 0.058 0.000 1.075 116 A CA 0.109 52.217 52.037 0.117 0.000 0.777 116 A CB 0.433 19.488 19.000 0.091 0.000 1.013 116 A HN 0.440 nan 8.150 nan 0.000 0.493 117 M N 2.035 121.726 119.600 0.152 0.000 2.271 117 M HA 0.402 4.881 4.480 -0.001 0.000 0.285 117 M C -1.002 175.278 176.300 -0.034 0.000 1.059 117 M CA -0.155 55.101 55.300 -0.073 0.000 0.940 117 M CB 1.701 34.187 32.600 -0.191 0.000 1.636 117 M HN 0.910 nan 8.290 nan 0.000 0.460 118 E N 2.803 122.953 120.200 -0.084 0.000 2.317 118 E HA 0.618 4.967 4.350 -0.001 0.000 0.270 118 E C -1.130 175.502 176.600 0.054 0.000 0.885 118 E CA -0.964 55.429 56.400 -0.012 0.000 0.760 118 E CB 1.813 31.464 29.700 -0.081 0.000 1.227 118 E HN 0.618 nan 8.360 nan 0.000 0.434 119 S N 1.781 117.372 115.700 -0.182 0.000 2.562 119 S HA 0.004 4.473 4.470 -0.001 0.000 0.281 119 S C 0.680 175.192 174.600 -0.146 0.000 1.333 119 S CA -0.333 57.727 58.200 -0.234 0.000 1.052 119 S CB 1.175 63.827 63.200 -0.913 0.000 0.884 119 S HN 0.691 nan 8.310 nan 0.000 0.506 120 Q N 1.144 120.917 119.800 -0.045 0.000 2.435 120 Q HA 0.073 4.412 4.340 -0.001 0.000 0.207 120 Q C 0.752 176.656 176.000 -0.161 0.000 0.956 120 Q CA 0.560 56.316 55.803 -0.078 0.000 0.917 120 Q CB 0.015 28.737 28.738 -0.026 0.000 0.997 120 Q HN 0.832 nan 8.270 nan 0.000 0.497 121 R N -1.899 118.441 120.500 -0.266 0.000 2.747 121 R HA 0.707 5.046 4.340 -0.001 0.000 0.272 121 R C -1.556 174.446 176.300 -0.497 0.000 1.032 121 R CA -0.758 55.114 56.100 -0.379 0.000 0.896 121 R CB 0.706 30.724 30.300 -0.470 0.000 1.253 121 R HN -0.096 nan 8.270 nan 0.000 0.461 122 A N 0.962 123.535 122.820 -0.411 0.000 2.388 122 A HA 0.535 4.854 4.320 -0.001 0.000 0.257 122 A C -1.237 176.032 177.584 -0.525 0.000 1.095 122 A CA -0.220 51.646 52.037 -0.284 0.000 0.791 122 A CB 0.041 18.970 19.000 -0.119 0.000 1.029 122 A HN 0.510 nan 8.150 nan 0.000 0.489 123 Y N 0.001 120.205 120.300 -0.160 0.000 2.528 123 Y HA 0.568 5.118 4.550 -0.000 0.000 0.335 123 Y C 0.595 176.427 175.900 -0.114 0.000 1.093 123 Y CA -0.673 57.161 58.100 -0.443 0.000 1.134 123 Y CB 1.365 38.985 38.460 -1.400 0.000 1.253 123 Y HN 0.792 nan 8.280 nan 0.000 0.478 124 R N 1.586 122.134 120.500 0.080 0.000 2.347 124 R HA 0.345 4.685 4.340 -0.001 0.000 0.304 124 R C -2.066 174.397 176.300 0.271 0.000 1.072 124 R CA 0.089 56.324 56.100 0.226 0.000 0.980 124 R CB -0.324 30.085 30.300 0.182 0.000 0.986 124 R HN 0.492 nan 8.270 nan 0.000 0.448 125 F N 4.933 125.087 119.950 0.340 0.000 2.469 125 F HA 0.434 4.959 4.527 -0.002 0.000 0.332 125 F C 0.073 175.947 175.800 0.123 0.000 1.103 125 F CA -0.625 57.552 58.000 0.296 0.000 0.979 125 F CB 1.867 41.062 39.000 0.324 0.000 1.137 125 F HN 0.382 nan 8.300 nan 0.000 0.463 126 V N 0.074 120.115 119.914 0.211 0.000 3.158 126 V HA 0.513 4.632 4.120 -0.001 0.000 0.315 126 V C -0.392 175.716 176.094 0.023 0.000 1.148 126 V CA -1.266 61.084 62.300 0.084 0.000 1.042 126 V CB 1.499 33.348 31.823 0.043 0.000 1.101 126 V HN 0.768 nan 8.190 nan 0.000 0.448 127 Q N 0.409 120.185 119.800 -0.041 0.000 2.269 127 Q HA 0.344 4.684 4.340 -0.001 0.000 0.300 127 Q C 1.204 177.165 176.000 -0.065 0.000 1.070 127 Q CA 1.485 57.238 55.803 -0.083 0.000 0.957 127 Q CB 0.138 28.821 28.738 -0.091 0.000 1.131 127 Q HN 1.924 nan 8.270 nan 0.000 0.377 128 G N 3.232 111.987 108.800 -0.075 0.000 2.176 128 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.253 128 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.253 128 G C -0.079 174.776 174.900 -0.075 0.000 0.979 128 G CA 0.418 45.473 45.100 -0.075 0.000 0.641 128 G HN 0.585 nan 8.290 nan 0.000 0.530 129 K N 1.650 122.030 120.400 -0.033 0.000 2.205 129 K HA 0.539 4.858 4.320 -0.001 0.000 0.279 129 K C 0.058 176.649 176.600 -0.015 0.000 1.027 129 K CA -0.221 56.008 56.287 -0.098 0.000 0.932 129 K CB 0.707 33.153 32.500 -0.089 0.000 1.032 129 K HN 0.414 nan 8.250 nan 0.000 0.466 130 D N 1.663 121.926 120.400 -0.229 0.000 2.350 130 D HA 0.533 5.172 4.640 -0.001 0.000 0.238 130 D C -1.100 174.953 176.300 -0.411 0.000 0.989 130 D CA -0.510 53.435 54.000 -0.091 0.000 0.921 130 D CB 0.523 41.260 40.800 -0.105 0.000 1.297 130 D HN 0.457 nan 8.370 nan 0.000 0.490 131 W N -0.230 121.085 121.300 0.027 0.000 3.127 131 W HA 0.650 5.309 4.660 -0.001 0.000 0.330 131 W C 0.234 176.658 176.519 -0.158 0.000 1.187 131 W CA -0.479 56.791 57.345 -0.124 0.000 1.198 131 W CB 2.805 32.099 29.460 -0.277 0.000 1.408 131 W HN 0.836 nan 8.180 nan 0.000 0.529 132 G N 0.378 109.235 108.800 0.095 0.000 2.441 132 G HA2 0.476 4.435 3.960 -0.001 0.000 0.225 132 G HA3 0.476 4.435 3.960 -0.001 0.000 0.225 132 G C -2.328 172.138 174.900 -0.723 0.000 1.200 132 G CA -0.883 44.022 45.100 -0.325 0.000 0.947 132 G HN 0.176 nan 8.290 nan 0.000 0.484 133 F N 1.251 121.062 119.950 -0.233 0.000 2.553 133 F HA 0.405 4.930 4.527 -0.003 0.000 0.335 133 F C 1.247 176.939 175.800 -0.179 0.000 1.148 133 F CA -0.876 57.099 58.000 -0.041 0.000 0.963 133 F CB 2.391 41.523 39.000 0.221 0.000 1.217 133 F HN 0.669 nan 8.300 nan 0.000 0.441 134 K N 1.164 121.617 120.400 0.088 0.000 2.211 134 K HA 0.007 4.327 4.320 -0.001 0.000 0.203 134 K C 0.036 176.693 176.600 0.095 0.000 1.050 134 K CA 1.269 57.635 56.287 0.130 0.000 0.945 134 K CB 0.120 32.730 32.500 0.183 0.000 0.732 134 K HN 0.401 nan 8.250 nan 0.000 0.451 135 K N 0.699 121.106 120.400 0.011 0.000 2.847 135 K HA 0.115 4.434 4.320 -0.001 0.000 0.213 135 K C -0.329 176.316 176.600 0.075 0.000 1.174 135 K CA -0.406 55.719 56.287 -0.271 0.000 1.095 135 K CB 0.256 32.224 32.500 -0.886 0.000 1.581 135 K HN 0.034 nan 8.250 nan 0.000 0.514 136 F N 1.511 121.541 119.950 0.133 0.000 2.098 136 F HA 0.111 4.635 4.527 -0.005 0.000 0.294 136 F C 0.539 176.417 175.800 0.130 0.000 1.107 136 F CA 0.689 58.766 58.000 0.128 0.000 1.234 136 F CB 0.350 39.429 39.000 0.132 0.000 1.002 136 F HN 0.163 nan 8.300 nan 0.000 0.472 137 I N 0.109 120.689 120.570 0.017 0.000 2.722 137 I HA 0.288 4.457 4.170 -0.001 0.000 0.295 137 I C -0.633 175.516 176.117 0.053 0.000 1.161 137 I CA -0.890 60.326 61.300 -0.140 0.000 1.032 137 I CB 1.506 39.300 38.000 -0.343 0.000 1.244 137 I HN -0.212 nan 8.210 nan 0.000 0.421 138 R N 5.229 125.628 120.500 -0.169 0.000 2.489 138 R HA 0.122 4.461 4.340 -0.001 0.000 0.287 138 R C 1.149 177.344 176.300 -0.175 0.000 1.053 138 R CA 0.032 55.858 56.100 -0.457 0.000 1.036 138 R CB 0.663 30.730 30.300 -0.388 0.000 0.966 138 R HN 0.634 nan 8.270 nan 0.000 0.432 139 R N 2.406 122.769 120.500 -0.229 0.000 2.105 139 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 139 R C 0.547 176.721 176.300 -0.211 0.000 1.135 139 R CA 2.003 57.970 56.100 -0.222 0.000 0.967 139 R CB 0.082 30.112 30.300 -0.450 0.000 0.861 139 R HN 0.586 nan 8.270 nan 0.000 0.442 140 D N -0.412 119.877 120.400 -0.186 0.000 2.269 140 D HA -0.126 4.513 4.640 -0.001 0.000 0.208 140 D C 1.364 177.637 176.300 -0.046 0.000 0.963 140 D CA 0.664 54.587 54.000 -0.129 0.000 0.864 140 D CB -0.152 40.573 40.800 -0.124 0.000 0.936 140 D HN 0.238 nan 8.370 nan 0.000 0.505 141 F N 0.875 120.744 119.950 -0.134 0.000 2.186 141 F HA -0.054 4.471 4.527 -0.003 0.000 0.299 141 F C 2.005 177.768 175.800 -0.063 0.000 1.090 141 F CA 0.933 58.875 58.000 -0.096 0.000 1.307 141 F CB 0.051 38.986 39.000 -0.109 0.000 1.019 141 F HN -0.112 nan 8.300 nan 0.000 0.489 142 L N -0.493 120.810 121.223 0.134 0.000 2.156 142 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 142 L C 2.054 178.951 176.870 0.045 0.000 1.095 142 L CA 0.823 55.724 54.840 0.101 0.000 0.770 142 L CB -0.515 41.668 42.059 0.208 0.000 0.914 142 L HN 0.160 nan 8.230 nan 0.000 0.439 143 L N -0.728 120.508 121.223 0.020 0.000 2.554 143 L HA -0.021 4.318 4.340 -0.001 0.000 0.226 143 L C 0.434 177.270 176.870 -0.056 0.000 1.137 143 L CA -0.028 54.818 54.840 0.011 0.000 0.863 143 L CB -0.230 41.811 42.059 -0.030 0.000 0.985 143 L HN 0.129 nan 8.230 nan 0.000 0.451 144 D N 0.627 120.950 120.400 -0.129 0.000 2.352 144 D HA 0.008 4.648 4.640 -0.001 0.000 0.245 144 D C 1.038 177.231 176.300 -0.179 0.000 1.224 144 D CA 0.076 53.969 54.000 -0.178 0.000 0.879 144 D CB 0.826 41.456 40.800 -0.284 0.000 1.057 144 D HN 0.169 nan 8.370 nan 0.000 0.491 145 E N 2.531 122.662 120.200 -0.115 0.000 2.265 145 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 145 E C 1.738 178.275 176.600 -0.106 0.000 0.996 145 E CA 0.774 57.119 56.400 -0.090 0.000 0.832 145 E CB 0.064 29.730 29.700 -0.056 0.000 0.756 145 E HN 0.593 nan 8.360 nan 0.000 0.491 146 A N 2.011 124.753 122.820 -0.129 0.000 2.024 146 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 146 A C 1.781 179.278 177.584 -0.145 0.000 1.164 146 A CA 1.260 53.223 52.037 -0.125 0.000 0.643 146 A CB -0.286 18.637 19.000 -0.129 0.000 0.806 146 A HN 0.150 nan 8.150 nan 0.000 0.451 147 N N -0.545 118.024 118.700 -0.219 0.000 2.446 147 N HA 0.036 4.776 4.740 -0.001 0.000 0.179 147 N C 1.182 176.631 175.510 -0.101 0.000 1.054 147 N CA 1.017 53.938 53.050 -0.216 0.000 0.905 147 N CB -0.220 37.984 38.487 -0.471 0.000 0.973 147 N HN 0.621 nan 8.380 nan 0.000 0.448 148 G N 1.315 110.060 108.800 -0.092 0.000 2.323 148 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.292 148 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.292 148 G C 0.584 175.459 174.900 -0.041 0.000 1.040 148 G CA 0.227 45.294 45.100 -0.056 0.000 0.942 148 G HN 0.363 nan 8.290 nan 0.000 0.506 149 L N -1.612 119.584 121.223 -0.044 0.000 2.590 149 L HA 0.374 4.714 4.340 -0.001 0.000 0.227 149 L C 1.601 178.431 176.870 -0.066 0.000 1.099 149 L CA 0.275 55.097 54.840 -0.030 0.000 0.872 149 L CB 0.309 42.379 42.059 0.018 0.000 1.088 149 L HN 0.296 nan 8.230 nan 0.000 0.479 150 L N 1.976 123.163 121.223 -0.061 0.000 3.083 150 L HA 0.288 4.627 4.340 -0.001 0.000 0.286 150 L C -2.217 174.629 176.870 -0.039 0.000 1.307 150 L CA -1.224 53.573 54.840 -0.071 0.000 0.897 150 L CB 0.751 42.784 42.059 -0.043 0.000 1.306 150 L HN -0.075 nan 8.230 nan 0.000 0.569 151 P HA 0.040 nan 4.420 nan 0.000 0.271 151 P C 0.085 177.374 177.300 -0.019 0.000 1.220 151 P CA 0.393 63.477 63.100 -0.026 0.000 0.768 151 P CB 1.049 32.732 31.700 -0.029 0.000 0.848 152 D N 2.334 122.729 120.400 -0.007 0.000 2.911 152 D HA -0.183 4.456 4.640 -0.001 0.000 0.227 152 D C -0.289 176.016 176.300 0.008 0.000 1.164 152 D CA 1.351 55.352 54.000 0.001 0.000 0.782 152 D CB -1.534 39.264 40.800 -0.003 0.000 1.094 152 D HN 0.503 nan 8.370 nan 0.000 0.425 153 D N -1.215 119.194 120.400 0.015 0.000 2.837 153 D HA -0.234 4.406 4.640 -0.001 0.000 0.230 153 D C -0.211 176.107 176.300 0.030 0.000 1.152 153 D CA 1.137 55.161 54.000 0.040 0.000 0.736 153 D CB -0.979 39.857 40.800 0.060 0.000 1.084 153 D HN 0.589 nan 8.370 nan 0.000 0.429 154 K N 0.260 120.647 120.400 -0.022 0.000 2.265 154 K HA 0.496 4.815 4.320 -0.001 0.000 0.267 154 K C -0.165 176.354 176.600 -0.136 0.000 0.994 154 K CA -0.960 55.294 56.287 -0.054 0.000 0.860 154 K CB 2.145 34.621 32.500 -0.040 0.000 1.099 154 K HN -0.061 nan 8.250 nan 0.000 0.448 155 L N 2.424 123.509 121.223 -0.229 0.000 2.272 155 L HA 0.328 4.668 4.340 -0.001 0.000 0.289 155 L C -0.828 175.890 176.870 -0.252 0.000 1.032 155 L CA 0.276 54.918 54.840 -0.330 0.000 0.810 155 L CB 1.642 43.310 42.059 -0.653 0.000 1.205 155 L HN 0.499 nan 8.230 nan 0.000 0.422 156 T N 6.718 121.182 114.554 -0.150 0.000 2.772 156 T HA 0.565 4.914 4.350 -0.001 0.000 0.288 156 T C -0.259 174.441 174.700 -0.000 0.000 0.994 156 T CA -0.261 61.791 62.100 -0.079 0.000 0.951 156 T CB 0.422 69.262 68.868 -0.047 0.000 0.933 156 T HN 0.414 nan 8.240 nan 0.000 0.447 157 L N 3.237 124.487 121.223 0.045 0.000 2.334 157 L HA 0.713 5.053 4.340 -0.001 0.000 0.273 157 L C -0.908 176.139 176.870 0.295 0.000 1.013 157 L CA -1.101 53.837 54.840 0.164 0.000 0.816 157 L CB 1.609 43.742 42.059 0.124 0.000 1.278 157 L HN 0.519 nan 8.230 nan 0.000 0.431 158 F N 2.522 122.546 119.950 0.123 0.000 2.518 158 F HA 0.517 5.043 4.527 -0.003 0.000 0.323 158 F C -0.659 175.241 175.800 0.166 0.000 1.129 158 F CA -1.031 57.024 58.000 0.092 0.000 0.920 158 F CB 1.405 40.437 39.000 0.053 0.000 1.160 158 F HN 0.451 nan 8.300 nan 0.000 0.440 159 C N 6.157 125.251 119.300 -0.344 0.000 2.379 159 C HA 0.690 5.150 4.460 -0.001 0.000 0.323 159 C C -0.863 173.762 174.990 -0.608 0.000 1.262 159 C CA -0.218 58.679 59.018 -0.201 0.000 1.581 159 C CB 0.600 28.410 27.740 0.116 0.000 2.221 159 C HN 0.925 nan 8.230 nan 0.000 0.497 160 E N 3.677 123.600 120.200 -0.461 0.000 2.176 160 E HA 0.592 4.942 4.350 -0.001 0.000 0.267 160 E C -1.162 175.181 176.600 -0.430 0.000 0.893 160 E CA -0.486 55.635 56.400 -0.466 0.000 0.761 160 E CB 2.057 31.570 29.700 -0.313 0.000 1.133 160 E HN 0.553 nan 8.360 nan 0.000 0.409 161 V N 2.133 121.653 119.914 -0.658 0.000 2.540 161 V HA 0.356 4.475 4.120 -0.001 0.000 0.302 161 V C -0.388 175.321 176.094 -0.641 0.000 1.035 161 V CA -0.756 61.088 62.300 -0.760 0.000 0.873 161 V CB 1.977 33.023 31.823 -1.294 0.000 0.992 161 V HN 0.606 nan 8.190 nan 0.000 0.428 162 S N 3.336 118.826 115.700 -0.351 0.000 2.601 162 S HA 0.478 4.948 4.470 -0.001 0.000 0.312 162 S C -0.380 174.171 174.600 -0.081 0.000 1.107 162 S CA -0.443 57.655 58.200 -0.170 0.000 1.129 162 S CB 1.259 64.387 63.200 -0.119 0.000 0.982 162 S HN 0.474 nan 8.310 nan 0.000 0.469 163 V N 3.665 123.593 119.914 0.023 0.000 2.364 163 V HA 0.279 4.398 4.120 -0.001 0.000 0.272 163 V C 0.639 176.802 176.094 0.115 0.000 1.036 163 V CA -0.507 61.864 62.300 0.117 0.000 0.880 163 V CB 1.421 33.409 31.823 0.274 0.000 0.991 163 V HN 0.640 nan 8.190 nan 0.000 0.460 164 V N 4.260 124.232 119.914 0.096 0.000 3.063 164 V HA 0.592 4.711 4.120 -0.001 0.000 0.379 164 V C 0.338 176.482 176.094 0.084 0.000 1.310 164 V CA 1.165 63.507 62.300 0.069 0.000 1.333 164 V CB -0.133 31.711 31.823 0.035 0.000 1.331 164 V HN 1.095 nan 8.190 nan 0.000 0.527 165 Q N 0.000 119.869 119.800 0.115 0.000 2.315 165 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 165 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 165 Q CB 0.000 28.831 28.738 0.155 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481