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 3aae_1_C DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.290 176.300 -0.017 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 8 V N 2.518 122.420 119.914 -0.021 0.000 2.495 8 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 8 V C 0.283 176.359 176.094 -0.029 0.000 1.031 8 V CA -0.713 61.571 62.300 -0.026 0.000 0.871 8 V CB 1.613 33.417 31.823 -0.032 0.000 0.988 8 V HN 0.351 nan 8.190 nan 0.000 0.432 9 S N 2.000 117.682 115.700 -0.030 0.000 2.558 9 S HA -0.012 4.457 4.470 -0.000 0.000 0.291 9 S C 0.702 175.282 174.600 -0.034 0.000 1.306 9 S CA -0.174 58.009 58.200 -0.029 0.000 1.056 9 S CB 0.462 63.644 63.200 -0.029 0.000 0.836 9 S HN 0.718 nan 8.310 nan 0.000 0.504 10 D N 1.132 121.515 120.400 -0.029 0.000 2.263 10 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 10 D C 1.698 177.977 176.300 -0.036 0.000 0.971 10 D CA 1.238 55.220 54.000 -0.031 0.000 0.867 10 D CB -0.169 40.618 40.800 -0.022 0.000 0.929 10 D HN 0.881 nan 8.370 nan 0.000 0.492 11 E N 0.512 120.691 120.200 -0.035 0.000 2.107 11 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 11 E C 1.769 178.337 176.600 -0.055 0.000 0.982 11 E CA 0.806 57.183 56.400 -0.040 0.000 0.809 11 E CB 0.191 29.870 29.700 -0.034 0.000 0.756 11 E HN 0.172 nan 8.360 nan 0.000 0.459 12 E N 0.995 121.161 120.200 -0.058 0.000 2.072 12 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 12 E C 1.966 178.508 176.600 -0.098 0.000 0.985 12 E CA 1.367 57.723 56.400 -0.075 0.000 0.801 12 E CB 0.065 29.726 29.700 -0.065 0.000 0.750 12 E HN 0.088 nan 8.360 nan 0.000 0.452 13 K N -0.103 120.246 120.400 -0.085 0.000 2.063 13 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 13 K C 2.168 178.697 176.600 -0.119 0.000 1.048 13 K CA 1.354 57.581 56.287 -0.099 0.000 0.928 13 K CB -0.332 32.127 32.500 -0.067 0.000 0.713 13 K HN 0.121 nan 8.250 nan 0.000 0.442 14 V N 1.538 121.396 119.914 -0.093 0.000 2.548 14 V HA -0.190 3.929 4.120 -0.000 0.000 0.249 14 V C 2.410 178.430 176.094 -0.124 0.000 1.055 14 V CA 1.357 63.603 62.300 -0.090 0.000 1.065 14 V CB -0.344 31.449 31.823 -0.051 0.000 0.681 14 V HN 0.281 nan 8.190 nan 0.000 0.462 15 R N -0.181 120.243 120.500 -0.127 0.000 2.091 15 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 15 R C 2.197 178.362 176.300 -0.226 0.000 1.136 15 R CA 2.337 58.351 56.100 -0.144 0.000 0.959 15 R CB -0.398 29.830 30.300 -0.120 0.000 0.856 15 R HN 0.552 nan 8.270 nan 0.000 0.437 16 I N 0.675 121.068 120.570 -0.294 0.000 2.179 16 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 16 I C 2.622 178.332 176.117 -0.678 0.000 1.088 16 I CA 1.261 62.243 61.300 -0.530 0.000 1.357 16 I CB -0.407 37.278 38.000 -0.525 0.000 1.051 16 I HN 0.270 nan 8.210 nan 0.000 0.409 17 A N 0.768 123.348 122.820 -0.400 0.000 1.908 17 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 17 A C 2.524 179.995 177.584 -0.188 0.000 1.181 17 A CA 2.025 53.914 52.037 -0.245 0.000 0.627 17 A CB -0.821 18.098 19.000 -0.134 0.000 0.818 17 A HN 0.450 nan 8.150 nan 0.000 0.445 18 A N -0.354 122.349 122.820 -0.195 0.000 1.873 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 18 A C 2.126 179.623 177.584 -0.145 0.000 1.186 18 A CA 1.931 53.873 52.037 -0.158 0.000 0.616 18 A CB -0.510 18.417 19.000 -0.122 0.000 0.823 18 A HN 0.544 nan 8.150 nan 0.000 0.442 19 K N -1.296 118.970 120.400 -0.224 0.000 2.034 19 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 19 K C 1.736 178.207 176.600 -0.215 0.000 1.051 19 K CA 2.014 58.123 56.287 -0.295 0.000 0.931 19 K CB -0.389 31.886 32.500 -0.375 0.000 0.715 19 K HN 0.330 nan 8.250 nan 0.000 0.446 20 F N 1.304 121.124 119.950 -0.217 0.000 2.095 20 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 20 F C 2.226 177.965 175.800 -0.101 0.000 1.104 20 F CA 0.976 58.884 58.000 -0.154 0.000 1.232 20 F CB -0.842 38.082 39.000 -0.126 0.000 0.987 20 F HN 0.050 nan 8.300 nan 0.000 0.475 21 I N -0.143 120.474 120.570 0.078 0.000 2.179 21 I HA -0.315 3.855 4.170 -0.000 0.000 0.242 21 I C 2.381 178.575 176.117 0.129 0.000 1.088 21 I CA 1.926 63.213 61.300 -0.022 0.000 1.357 21 I CB -1.066 36.860 38.000 -0.123 0.000 1.051 21 I HN 0.174 nan 8.210 nan 0.000 0.409 22 T N -2.343 112.325 114.554 0.190 0.000 2.849 22 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 22 T C 1.426 176.455 174.700 0.549 0.000 1.066 22 T CA 1.429 63.763 62.100 0.389 0.000 1.130 22 T CB -0.726 68.310 68.868 0.279 0.000 0.864 22 T HN 0.518 nan 8.240 nan 0.000 0.481 23 H N 0.880 120.073 119.070 0.206 0.000 2.529 23 H HA 0.590 5.146 4.556 -0.000 0.000 0.277 23 H C 1.022 176.433 175.328 0.138 0.000 1.004 23 H CA -0.574 55.566 56.048 0.153 0.000 1.167 23 H CB 0.109 29.937 29.762 0.110 0.000 1.445 23 H HN 0.442 nan 8.280 nan 0.000 0.554 24 A N 3.361 126.366 122.820 0.309 0.000 2.524 24 A HA 0.108 4.428 4.320 -0.000 0.000 0.250 24 A C -1.897 175.842 177.584 0.258 0.000 1.078 24 A CA -1.084 51.062 52.037 0.182 0.000 0.761 24 A CB -0.020 19.005 19.000 0.041 0.000 1.012 24 A HN 0.149 nan 8.150 nan 0.000 0.500 25 P HA 0.146 nan 4.420 nan 0.000 0.268 25 P C -2.686 174.732 177.300 0.197 0.000 1.208 25 P CA -1.137 62.001 63.100 0.064 0.000 0.777 25 P CB -0.545 31.058 31.700 -0.161 0.000 0.875 26 P HA 0.022 nan 4.420 nan 0.000 0.262 26 P C 0.967 178.314 177.300 0.079 0.000 1.182 26 P CA 1.385 64.668 63.100 0.305 0.000 0.761 26 P CB -0.275 31.687 31.700 0.437 0.000 0.795 27 G N 2.550 111.184 108.800 -0.276 0.000 2.198 27 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.260 27 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.260 27 G C 0.256 174.907 174.900 -0.415 0.000 1.025 27 G CA -0.017 44.453 45.100 -1.049 0.000 0.769 27 G HN 0.634 nan 8.290 nan 0.000 0.507 28 E N -1.700 118.436 120.200 -0.107 0.000 3.067 28 E HA 0.247 4.597 4.350 -0.000 0.000 0.188 28 E C 1.112 177.707 176.600 -0.007 0.000 0.964 28 E CA -0.613 55.758 56.400 -0.048 0.000 1.286 28 E CB 0.198 29.872 29.700 -0.044 0.000 1.051 28 E HN 0.317 nan 8.360 nan 0.000 0.465 29 F N 2.130 122.006 119.950 -0.123 0.000 2.051 29 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 29 F C 1.706 177.464 175.800 -0.071 0.000 1.122 29 F CA 1.882 59.757 58.000 -0.207 0.000 1.201 29 F CB 0.065 38.860 39.000 -0.342 0.000 0.978 29 F HN 0.013 nan 8.300 nan 0.000 0.472 30 N N 0.893 119.663 118.700 0.116 0.000 2.021 30 N HA -0.234 4.505 4.740 -0.000 0.000 0.198 30 N C 1.634 177.160 175.510 0.026 0.000 1.041 30 N CA 2.100 55.209 53.050 0.100 0.000 0.862 30 N CB -0.857 37.698 38.487 0.113 0.000 1.048 30 N HN 0.354 nan 8.380 nan 0.000 0.427 31 E N 0.189 120.381 120.200 -0.013 0.000 2.097 31 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 31 E C 2.060 178.609 176.600 -0.086 0.000 1.000 31 E CA 0.728 57.106 56.400 -0.036 0.000 0.804 31 E CB -0.344 29.332 29.700 -0.040 0.000 0.740 31 E HN 0.114 nan 8.360 nan 0.000 0.454 32 V N 0.406 120.236 119.914 -0.141 0.000 2.379 32 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 32 V C 1.890 177.872 176.094 -0.185 0.000 1.044 32 V CA 1.649 63.841 62.300 -0.180 0.000 1.036 32 V CB -0.483 31.217 31.823 -0.205 0.000 0.664 32 V HN 0.247 nan 8.190 nan 0.000 0.453 33 F N 1.991 121.691 119.950 -0.417 0.000 2.069 33 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 33 F C 2.130 177.840 175.800 -0.150 0.000 1.113 33 F CA 2.405 60.195 58.000 -0.349 0.000 1.214 33 F CB -0.709 38.012 39.000 -0.464 0.000 0.978 33 F HN 0.222 nan 8.300 nan 0.000 0.474 34 N N 0.198 118.786 118.700 -0.187 0.000 2.061 34 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 34 N C 1.452 176.824 175.510 -0.231 0.000 1.030 34 N CA 1.600 54.510 53.050 -0.233 0.000 0.856 34 N CB -0.334 38.124 38.487 -0.047 0.000 1.023 34 N HN 0.309 nan 8.380 nan 0.000 0.424 35 D N 0.339 120.640 120.400 -0.165 0.000 2.106 35 D HA -0.121 4.519 4.640 -0.000 0.000 0.191 35 D C 2.072 178.284 176.300 -0.146 0.000 0.997 35 D CA 0.859 54.777 54.000 -0.137 0.000 0.834 35 D CB -0.554 40.170 40.800 -0.126 0.000 0.956 35 D HN 0.053 nan 8.370 nan 0.000 0.448 36 V N 1.004 120.817 119.914 -0.169 0.000 2.407 36 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 36 V C 2.564 178.552 176.094 -0.176 0.000 1.055 36 V CA 1.484 63.718 62.300 -0.110 0.000 1.049 36 V CB -0.411 31.367 31.823 -0.075 0.000 0.662 36 V HN 0.166 nan 8.190 nan 0.000 0.455 37 R N -0.129 120.164 120.500 -0.345 0.000 2.070 37 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 37 R C 2.397 178.586 176.300 -0.185 0.000 1.138 37 R CA 1.924 57.821 56.100 -0.338 0.000 0.936 37 R CB -0.490 29.474 30.300 -0.560 0.000 0.839 37 R HN 0.440 nan 8.270 nan 0.000 0.429 38 L N 0.974 122.096 121.223 -0.168 0.000 2.129 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 38 L C 2.293 179.120 176.870 -0.070 0.000 1.087 38 L CA 1.151 55.930 54.840 -0.101 0.000 0.757 38 L CB -0.059 41.947 42.059 -0.090 0.000 0.896 38 L HN 0.319 nan 8.230 nan 0.000 0.434 39 L N -1.822 119.360 121.223 -0.068 0.000 2.127 39 L HA -0.174 4.165 4.340 -0.000 0.000 0.203 39 L C 2.309 179.160 176.870 -0.031 0.000 1.080 39 L CA 0.471 55.289 54.840 -0.036 0.000 0.768 39 L CB -0.364 41.689 42.059 -0.011 0.000 0.924 39 L HN 0.234 nan 8.230 nan 0.000 0.444 40 L N 0.493 121.690 121.223 -0.043 0.000 2.056 40 L HA -0.107 4.232 4.340 -0.000 0.000 0.207 40 L C 0.868 177.717 176.870 -0.035 0.000 1.078 40 L CA 1.256 56.072 54.840 -0.040 0.000 0.749 40 L CB -0.486 41.544 42.059 -0.049 0.000 0.901 40 L HN 0.447 nan 8.230 nan 0.000 0.433 41 N N 1.046 119.721 118.700 -0.043 0.000 2.726 41 N HA -0.257 4.482 4.740 -0.000 0.000 0.253 41 N C -0.723 174.774 175.510 -0.022 0.000 1.059 41 N CA 0.879 53.909 53.050 -0.033 0.000 0.701 41 N CB -1.597 36.874 38.487 -0.027 0.000 0.899 41 N HN 0.614 nan 8.380 nan 0.000 0.548 42 N N 0.400 119.088 118.700 -0.019 0.000 3.091 42 N HA 0.111 4.851 4.740 -0.000 0.000 0.185 42 N C -0.489 175.027 175.510 0.009 0.000 1.398 42 N CA -0.269 52.778 53.050 -0.005 0.000 0.938 42 N CB 0.181 38.664 38.487 -0.007 0.000 1.605 42 N HN 0.122 nan 8.380 nan 0.000 0.597 43 D N -0.084 120.325 120.400 0.015 0.000 2.315 43 D HA -0.106 4.533 4.640 -0.000 0.000 0.211 43 D C 1.348 177.682 176.300 0.057 0.000 0.977 43 D CA 0.956 54.981 54.000 0.041 0.000 0.894 43 D CB 0.357 41.181 40.800 0.040 0.000 0.910 43 D HN 0.419 nan 8.370 nan 0.000 0.490 44 N N -0.265 118.459 118.700 0.040 0.000 2.173 44 N HA 0.013 4.753 4.740 -0.000 0.000 0.184 44 N C 1.814 177.353 175.510 0.048 0.000 1.025 44 N CA 0.326 53.401 53.050 0.042 0.000 0.852 44 N CB -0.247 38.256 38.487 0.027 0.000 0.998 44 N HN 0.208 nan 8.380 nan 0.000 0.427 45 L N 0.086 121.330 121.223 0.036 0.000 2.093 45 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 45 L C 2.079 178.983 176.870 0.058 0.000 1.085 45 L CA 0.545 55.404 54.840 0.032 0.000 0.755 45 L CB -0.255 41.809 42.059 0.008 0.000 0.904 45 L HN 0.156 nan 8.230 nan 0.000 0.435 46 L N 0.050 121.321 121.223 0.079 0.000 1.970 46 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 46 L C 2.750 179.761 176.870 0.236 0.000 1.071 46 L CA 1.824 56.751 54.840 0.146 0.000 0.751 46 L CB -0.474 41.686 42.059 0.169 0.000 0.889 46 L HN 0.113 nan 8.230 nan 0.000 0.432 47 R N -1.005 119.623 120.500 0.214 0.000 2.152 47 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 47 R C 1.967 178.384 176.300 0.196 0.000 1.117 47 R CA 1.562 57.797 56.100 0.226 0.000 0.981 47 R CB 0.017 30.400 30.300 0.139 0.000 0.870 47 R HN 0.539 nan 8.270 nan 0.000 0.451 48 E N -1.564 118.718 120.200 0.137 0.000 2.034 48 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 48 E C 1.674 178.335 176.600 0.101 0.000 0.963 48 E CA 0.798 57.261 56.400 0.104 0.000 0.831 48 E CB -0.216 29.523 29.700 0.063 0.000 0.801 48 E HN 0.407 nan 8.360 nan 0.000 0.463 49 G N -0.159 108.681 108.800 0.066 0.000 2.776 49 G HA2 0.010 3.969 3.960 -0.000 0.000 0.209 49 G HA3 0.010 3.969 3.960 -0.000 0.000 0.209 49 G C 0.940 175.856 174.900 0.026 0.000 1.145 49 G CA 0.694 45.813 45.100 0.032 0.000 0.791 49 G HN 0.282 nan 8.290 nan 0.000 0.530 50 A N -0.528 122.328 122.820 0.060 0.000 2.456 50 A HA 0.714 5.034 4.320 -0.000 0.000 0.237 50 A C 2.243 179.795 177.584 -0.053 0.000 1.217 50 A CA 1.125 53.125 52.037 -0.062 0.000 0.962 50 A CB 0.034 18.952 19.000 -0.137 0.000 1.079 50 A HN 0.425 nan 8.150 nan 0.000 0.536 51 A N -0.142 122.856 122.820 0.297 0.000 1.948 51 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 51 A C 1.874 179.660 177.584 0.337 0.000 1.177 51 A CA 2.220 54.559 52.037 0.504 0.000 0.636 51 A CB -0.843 18.356 19.000 0.332 0.000 0.815 51 A HN 0.715 nan 8.150 nan 0.000 0.449 52 H N -0.266 118.862 119.070 0.097 0.000 2.387 52 H HA 0.041 4.597 4.556 -0.000 0.000 0.299 52 H C 2.169 177.496 175.328 -0.002 0.000 1.090 52 H CA 1.726 57.798 56.048 0.040 0.000 1.332 52 H CB -0.161 29.608 29.762 0.012 0.000 1.386 52 H HN 0.424 nan 8.280 nan 0.000 0.516 53 A N -0.195 122.591 122.820 -0.056 0.000 1.898 53 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 53 A C 2.067 179.602 177.584 -0.082 0.000 1.181 53 A CA 1.288 53.247 52.037 -0.131 0.000 0.620 53 A CB -0.977 17.892 19.000 -0.219 0.000 0.819 53 A HN 0.426 nan 8.150 nan 0.000 0.442 54 F N 0.531 120.551 119.950 0.117 0.000 2.095 54 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 54 F C 2.805 178.549 175.800 -0.093 0.000 1.104 54 F CA 1.162 59.228 58.000 0.110 0.000 1.232 54 F CB -0.872 38.190 39.000 0.103 0.000 0.987 54 F HN 0.251 nan 8.300 nan 0.000 0.475 55 A N -0.586 122.140 122.820 -0.157 0.000 1.873 55 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 55 A C 2.227 179.657 177.584 -0.257 0.000 1.186 55 A CA 1.516 53.126 52.037 -0.713 0.000 0.616 55 A CB -0.937 17.660 19.000 -0.672 0.000 0.823 55 A HN 0.449 nan 8.150 nan 0.000 0.442 56 Q N -1.680 118.007 119.800 -0.188 0.000 2.096 56 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 56 Q C 1.936 177.946 176.000 0.017 0.000 0.982 56 Q CA 2.158 57.891 55.803 -0.116 0.000 0.850 56 Q CB -0.323 28.321 28.738 -0.156 0.000 0.901 56 Q HN 0.795 nan 8.270 nan 0.000 0.422 57 Y N 1.146 121.438 120.300 -0.012 0.000 2.128 57 Y HA -0.271 4.278 4.550 -0.000 0.000 0.284 57 Y C 1.673 177.595 175.900 0.035 0.000 1.154 57 Y CA 2.402 60.537 58.100 0.059 0.000 1.149 57 Y CB -0.307 38.258 38.460 0.175 0.000 0.976 57 Y HN 0.259 nan 8.280 nan 0.000 0.505 58 N N -0.458 118.362 118.700 0.199 0.000 2.166 58 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 58 N C 1.719 177.249 175.510 0.033 0.000 1.019 58 N CA 1.811 54.940 53.050 0.133 0.000 0.856 58 N CB -0.178 38.471 38.487 0.270 0.000 0.993 58 N HN 0.409 nan 8.380 nan 0.000 0.426 59 M N -0.035 119.583 119.600 0.031 0.000 2.254 59 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 59 M C 1.361 177.733 176.300 0.119 0.000 1.066 59 M CA 1.036 56.375 55.300 0.064 0.000 1.123 59 M CB -0.041 32.596 32.600 0.061 0.000 1.388 59 M HN 0.150 nan 8.290 nan 0.000 0.425 60 D N 0.113 120.508 120.400 -0.007 0.000 2.144 60 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 60 D C 1.780 177.971 176.300 -0.182 0.000 0.978 60 D CA 1.085 55.027 54.000 -0.095 0.000 0.833 60 D CB 0.196 40.909 40.800 -0.145 0.000 0.961 60 D HN 0.330 nan 8.370 nan 0.000 0.470 61 Q N -0.366 119.324 119.800 -0.185 0.000 2.360 61 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 61 Q C -0.046 176.015 176.000 0.102 0.000 0.915 61 Q CA -0.212 55.482 55.803 -0.181 0.000 0.943 61 Q CB 0.383 28.902 28.738 -0.366 0.000 1.064 61 Q HN 0.222 nan 8.270 nan 0.000 0.511 62 F N 0.807 120.742 119.950 -0.026 0.000 3.039 62 F HA -0.203 4.324 4.527 -0.000 0.000 0.287 62 F C -0.152 175.688 175.800 0.068 0.000 0.956 62 F CA 0.549 58.573 58.000 0.039 0.000 0.971 62 F CB -2.780 36.277 39.000 0.095 0.000 0.943 62 F HN -0.200 nan 8.300 nan 0.000 0.766 63 T N 3.013 117.678 114.554 0.185 0.000 2.829 63 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 63 T C -1.740 173.024 174.700 0.107 0.000 0.970 63 T CA -0.726 61.475 62.100 0.168 0.000 1.168 63 T CB 0.861 69.813 68.868 0.140 0.000 0.911 63 T HN 0.061 nan 8.240 nan 0.000 0.535 64 P HA 0.401 nan 4.420 nan 0.000 0.275 64 P C -0.772 176.512 177.300 -0.027 0.000 1.228 64 P CA -0.445 62.672 63.100 0.028 0.000 0.786 64 P CB 1.119 32.878 31.700 0.098 0.000 0.927 65 V N 2.374 122.197 119.914 -0.151 0.000 2.808 65 V HA 0.374 4.494 4.120 -0.000 0.000 0.308 65 V C -0.665 175.304 176.094 -0.208 0.000 1.099 65 V CA -1.026 61.218 62.300 -0.094 0.000 0.920 65 V CB 2.384 34.238 31.823 0.052 0.000 1.014 65 V HN 0.398 nan 8.190 nan 0.000 0.425 66 K N 5.508 125.820 120.400 -0.148 0.000 2.276 66 K HA 0.581 4.900 4.320 -0.000 0.000 0.283 66 K C -0.839 175.671 176.600 -0.150 0.000 1.044 66 K CA 0.045 56.241 56.287 -0.151 0.000 0.944 66 K CB 0.729 33.178 32.500 -0.084 0.000 1.012 66 K HN 0.626 nan 8.250 nan 0.000 0.472 67 I N 3.024 123.499 120.570 -0.158 0.000 2.412 67 I HA 0.193 4.362 4.170 -0.000 0.000 0.296 67 I C 0.396 176.538 176.117 0.041 0.000 0.987 67 I CA -0.879 60.355 61.300 -0.111 0.000 1.180 67 I CB 1.719 39.586 38.000 -0.221 0.000 1.340 67 I HN 0.617 nan 8.210 nan 0.000 0.455 68 E N 4.272 124.493 120.200 0.034 0.000 2.417 68 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 68 E C 0.976 177.546 176.600 -0.050 0.000 1.000 68 E CA 0.886 57.288 56.400 0.003 0.000 0.919 68 E CB 0.467 30.163 29.700 -0.006 0.000 0.955 68 E HN 0.918 nan 8.360 nan 0.000 0.455 69 G N 3.640 112.375 108.800 -0.109 0.000 2.159 69 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.256 69 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.256 69 G C -0.632 174.031 174.900 -0.394 0.000 0.977 69 G CA 0.324 45.273 45.100 -0.253 0.000 0.652 69 G HN 0.509 nan 8.290 nan 0.000 0.531 70 Y N 1.514 121.785 120.300 -0.049 0.000 2.376 70 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 70 Y C -0.273 175.594 175.900 -0.056 0.000 0.965 70 Y CA -1.202 56.867 58.100 -0.052 0.000 1.078 70 Y CB 1.774 40.192 38.460 -0.071 0.000 1.193 70 Y HN 0.249 nan 8.280 nan 0.000 0.452 71 D N 1.935 122.416 120.400 0.134 0.000 2.629 71 D HA 0.337 4.976 4.640 -0.000 0.000 0.250 71 D C -0.963 175.381 176.300 0.074 0.000 1.126 71 D CA -0.450 53.595 54.000 0.074 0.000 0.852 71 D CB 2.795 43.626 40.800 0.050 0.000 1.335 71 D HN 0.372 nan 8.370 nan 0.000 0.518 72 D N 0.555 120.983 120.400 0.046 0.000 2.658 72 D HA 0.202 4.842 4.640 -0.000 0.000 0.243 72 D C 0.347 176.589 176.300 -0.097 0.000 1.159 72 D CA -0.384 53.622 54.000 0.010 0.000 1.084 72 D CB 1.018 41.874 40.800 0.093 0.000 1.227 72 D HN 0.339 nan 8.370 nan 0.000 0.636 73 Q N -0.063 119.576 119.800 -0.267 0.000 2.535 73 Q HA 0.405 4.745 4.340 -0.000 0.000 0.228 73 Q C -0.545 175.269 176.000 -0.310 0.000 1.062 73 Q CA -0.200 55.349 55.803 -0.423 0.000 0.967 73 Q CB 1.336 29.550 28.738 -0.873 0.000 1.273 73 Q HN 0.135 nan 8.270 nan 0.000 0.554 74 V N 1.024 120.769 119.914 -0.282 0.000 2.962 74 V HA 0.483 4.603 4.120 -0.000 0.000 0.313 74 V C -1.365 174.651 176.094 -0.130 0.000 1.099 74 V CA -0.851 61.349 62.300 -0.167 0.000 0.971 74 V CB 1.907 33.658 31.823 -0.121 0.000 1.028 74 V HN 0.569 nan 8.190 nan 0.000 0.430 75 L N 5.359 126.541 121.223 -0.068 0.000 2.307 75 L HA 0.525 4.865 4.340 -0.000 0.000 0.282 75 L C -0.456 176.361 176.870 -0.088 0.000 1.051 75 L CA -0.750 54.052 54.840 -0.063 0.000 0.804 75 L CB 1.466 43.480 42.059 -0.074 0.000 1.197 75 L HN 0.413 nan 8.230 nan 0.000 0.431 76 I N 2.818 123.262 120.570 -0.209 0.000 2.294 76 I HA 0.173 4.343 4.170 -0.000 0.000 0.295 76 I C 0.682 176.697 176.117 -0.171 0.000 1.098 76 I CA 0.248 61.299 61.300 -0.415 0.000 1.277 76 I CB 0.238 37.756 38.000 -0.802 0.000 1.434 76 I HN 0.686 nan 8.210 nan 0.000 0.498 77 T N 1.759 116.284 114.554 -0.050 0.000 2.883 77 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 77 T C 0.957 175.654 174.700 -0.004 0.000 1.041 77 T CA -0.711 61.353 62.100 -0.060 0.000 1.007 77 T CB 1.795 70.540 68.868 -0.204 0.000 1.220 77 T HN 0.610 nan 8.240 nan 0.000 0.552 78 E N -0.474 119.608 120.200 -0.196 0.000 2.427 78 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 78 E C 1.045 177.438 176.600 -0.345 0.000 1.028 78 E CA 0.794 57.059 56.400 -0.225 0.000 0.864 78 E CB -0.570 28.968 29.700 -0.270 0.000 0.813 78 E HN 0.870 nan 8.360 nan 0.000 0.514 79 H N -0.123 118.762 119.070 -0.309 0.000 2.548 79 H HA 0.182 4.738 4.556 -0.000 0.000 0.268 79 H C 1.881 176.793 175.328 -0.693 0.000 0.975 79 H CA 0.546 56.219 56.048 -0.625 0.000 1.195 79 H CB 0.670 29.806 29.762 -1.043 0.000 1.397 79 H HN 0.316 nan 8.280 nan 0.000 0.572 80 G N -0.441 108.210 108.800 -0.247 0.000 3.020 80 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.217 80 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.217 80 G C -0.006 174.832 174.900 -0.102 0.000 1.144 80 G CA -0.260 44.893 45.100 0.088 0.000 0.760 80 G HN 0.175 nan 8.290 nan 0.000 0.548 81 D N 0.731 120.972 120.400 -0.265 0.000 2.417 81 D HA 0.149 4.789 4.640 -0.000 0.000 0.250 81 D C 0.939 176.975 176.300 -0.441 0.000 1.166 81 D CA 0.080 53.675 54.000 -0.675 0.000 0.881 81 D CB 0.781 41.360 40.800 -0.368 0.000 1.164 81 D HN 0.074 nan 8.370 nan 0.000 0.467 82 L N 3.216 124.136 121.223 -0.505 0.000 3.014 82 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 82 L C 1.405 178.145 176.870 -0.216 0.000 1.207 82 L CA -0.200 54.471 54.840 -0.282 0.000 1.017 82 L CB -0.181 41.734 42.059 -0.241 0.000 1.360 82 L HN 0.679 nan 8.230 nan 0.000 0.560 83 G N 1.041 109.705 108.800 -0.228 0.000 2.601 83 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.252 83 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.252 83 G C 0.513 175.335 174.900 -0.130 0.000 1.294 83 G CA -0.045 44.973 45.100 -0.137 0.000 0.912 83 G HN 0.406 nan 8.290 nan 0.000 0.574 84 N N -1.019 117.644 118.700 -0.062 0.000 3.721 84 N HA -0.281 4.459 4.740 -0.000 0.000 0.208 84 N C 1.635 177.145 175.510 0.000 0.000 0.203 84 N CA 4.011 57.042 53.050 -0.032 0.000 2.712 84 N CB -1.413 37.046 38.487 -0.047 0.000 1.282 84 N HN 2.718 nan 8.380 nan 0.000 0.366 85 G N 0.498 109.284 108.800 -0.023 0.000 3.977 85 G HA2 0.147 4.106 3.960 -0.000 0.000 0.224 85 G HA3 0.147 4.106 3.960 -0.000 0.000 0.224 85 G C -0.533 174.394 174.900 0.046 0.000 0.978 85 G CA -0.231 44.911 45.100 0.071 0.000 1.222 85 G HN 0.459 nan 8.290 nan 0.000 0.696 86 R N -0.374 120.033 120.500 -0.155 0.000 2.670 86 R HA 0.799 5.138 4.340 -0.000 0.000 0.289 86 R C -1.312 174.659 176.300 -0.549 0.000 0.965 86 R CA -0.676 55.289 56.100 -0.224 0.000 0.899 86 R CB 1.749 31.946 30.300 -0.172 0.000 1.173 86 R HN 0.068 nan 8.270 nan 0.000 0.456 87 F N 1.242 120.800 119.950 -0.654 0.000 2.588 87 F HA 0.395 4.922 4.527 -0.000 0.000 0.314 87 F C -0.462 174.944 175.800 -0.658 0.000 1.069 87 F CA -1.196 56.404 58.000 -0.668 0.000 0.931 87 F CB 1.720 40.272 39.000 -0.746 0.000 1.260 87 F HN 0.221 nan 8.300 nan 0.000 0.465 88 L N 2.465 123.664 121.223 -0.040 0.000 2.307 88 L HA 0.476 4.815 4.340 -0.000 0.000 0.282 88 L C -0.624 176.386 176.870 0.234 0.000 1.051 88 L CA -0.093 54.796 54.840 0.082 0.000 0.804 88 L CB 1.014 43.145 42.059 0.119 0.000 1.197 88 L HN 0.510 nan 8.230 nan 0.000 0.431 89 D N 6.490 127.019 120.400 0.215 0.000 2.485 89 D HA 0.326 4.966 4.640 -0.000 0.000 0.229 89 D C -1.953 174.349 176.300 0.003 0.000 1.101 89 D CA -2.005 52.063 54.000 0.113 0.000 0.906 89 D CB 1.534 42.369 40.800 0.058 0.000 1.019 89 D HN 0.417 nan 8.370 nan 0.000 0.516 90 P HA -0.125 nan 4.420 nan 0.000 0.222 90 P C 1.417 178.687 177.300 -0.051 0.000 1.147 90 P CA 0.476 63.551 63.100 -0.041 0.000 0.790 90 P CB 0.599 32.241 31.700 -0.098 0.000 0.780 91 R N 0.380 120.834 120.500 -0.077 0.000 2.062 91 R HA -0.019 4.320 4.340 -0.000 0.000 0.231 91 R C 1.808 178.078 176.300 -0.050 0.000 1.136 91 R CA 1.317 57.383 56.100 -0.056 0.000 0.948 91 R CB -0.299 29.966 30.300 -0.058 0.000 0.845 91 R HN 0.105 nan 8.270 nan 0.000 0.430 92 N N 0.955 119.597 118.700 -0.097 0.000 2.412 92 N HA -0.031 4.709 4.740 -0.000 0.000 0.184 92 N C -0.437 175.032 175.510 -0.069 0.000 1.101 92 N CA 0.387 53.365 53.050 -0.121 0.000 0.881 92 N CB 0.404 38.663 38.487 -0.380 0.000 0.969 92 N HN 0.119 nan 8.380 nan 0.000 0.459 93 K N 0.676 121.053 120.400 -0.038 0.000 3.257 93 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 93 K C -0.456 176.146 176.600 0.004 0.000 0.984 93 K CA 0.419 56.705 56.287 -0.001 0.000 0.739 93 K CB -1.846 30.663 32.500 0.014 0.000 1.351 93 K HN 0.484 nan 8.250 nan 0.000 0.463 94 I N -4.391 116.176 120.570 -0.005 0.000 2.934 94 I HA 0.630 4.800 4.170 -0.000 0.000 0.306 94 I C -0.224 175.953 176.117 0.100 0.000 1.110 94 I CA -0.924 60.395 61.300 0.031 0.000 1.019 94 I CB 2.459 40.445 38.000 -0.022 0.000 1.227 94 I HN -0.018 nan 8.210 nan 0.000 0.434 95 S N 3.167 118.931 115.700 0.107 0.000 2.593 95 S HA 0.887 5.357 4.470 -0.000 0.000 0.297 95 S C -0.865 173.854 174.600 0.199 0.000 1.112 95 S CA -0.473 57.773 58.200 0.077 0.000 1.043 95 S CB 0.953 64.161 63.200 0.013 0.000 1.054 95 S HN 0.669 nan 8.310 nan 0.000 0.516 96 F N 0.753 120.746 119.950 0.072 0.000 2.668 96 F HA 0.629 5.156 4.527 -0.000 0.000 0.309 96 F C -0.841 175.044 175.800 0.142 0.000 1.117 96 F CA -1.177 56.880 58.000 0.093 0.000 0.951 96 F CB 1.085 40.137 39.000 0.086 0.000 1.323 96 F HN 0.469 nan 8.300 nan 0.000 0.451 97 K N 1.476 122.053 120.400 0.295 0.000 2.098 97 K HA 0.580 4.900 4.320 -0.000 0.000 0.261 97 K C -2.098 174.741 176.600 0.399 0.000 0.987 97 K CA -0.633 55.787 56.287 0.222 0.000 0.916 97 K CB 1.366 33.947 32.500 0.136 0.000 1.039 97 K HN 0.733 nan 8.250 nan 0.000 0.455 98 F N 2.061 122.065 119.950 0.089 0.000 2.557 98 F HA 0.192 4.718 4.527 -0.000 0.000 0.316 98 F C -0.930 174.771 175.800 -0.164 0.000 1.141 98 F CA -1.038 56.959 58.000 -0.006 0.000 0.922 98 F CB 1.538 40.493 39.000 -0.076 0.000 1.194 98 F HN 0.415 nan 8.300 nan 0.000 0.443 99 D N 4.367 124.354 120.400 -0.689 0.000 2.359 99 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 99 D C 0.999 176.829 176.300 -0.784 0.000 1.118 99 D CA 0.130 53.798 54.000 -0.552 0.000 0.844 99 D CB 0.510 41.088 40.800 -0.370 0.000 1.059 99 D HN 0.605 nan 8.370 nan 0.000 0.493 100 H N 3.106 121.994 119.070 -0.304 0.000 2.491 100 H HA -0.040 4.516 4.556 -0.000 0.000 0.290 100 H C 1.521 176.668 175.328 -0.301 0.000 1.050 100 H CA 0.615 56.564 56.048 -0.166 0.000 1.309 100 H CB 0.673 30.494 29.762 0.097 0.000 1.392 100 H HN 0.387 nan 8.280 nan 0.000 0.554 101 L N 0.346 121.397 121.223 -0.287 0.000 2.249 101 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 101 L C 1.987 178.683 176.870 -0.290 0.000 1.090 101 L CA 1.037 55.656 54.840 -0.368 0.000 0.802 101 L CB 0.196 41.949 42.059 -0.511 0.000 0.947 101 L HN 0.177 nan 8.230 nan 0.000 0.453 102 R N -1.144 119.177 120.500 -0.297 0.000 2.577 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.344 102 R C -0.365 175.778 176.300 -0.261 0.000 1.037 102 R CA -0.368 55.595 56.100 -0.229 0.000 1.102 102 R CB 0.193 30.385 30.300 -0.180 0.000 1.313 102 R HN -0.067 nan 8.270 nan 0.000 0.561 103 K N 1.434 121.601 120.400 -0.388 0.000 3.071 103 K HA -0.173 4.146 4.320 -0.000 0.000 0.262 103 K C -0.945 175.440 176.600 -0.358 0.000 0.977 103 K CA 1.059 57.126 56.287 -0.367 0.000 0.721 103 K CB -1.472 30.996 32.500 -0.055 0.000 1.293 103 K HN 0.586 nan 8.250 nan 0.000 0.475 104 E N -0.053 119.806 120.200 -0.567 0.000 2.158 104 E HA 0.479 4.828 4.350 -0.000 0.000 0.271 104 E C -0.515 175.970 176.600 -0.192 0.000 0.911 104 E CA -0.472 55.759 56.400 -0.281 0.000 0.767 104 E CB 1.701 31.277 29.700 -0.207 0.000 1.120 104 E HN 0.325 nan 8.360 nan 0.000 0.405 105 A N 2.662 125.491 122.820 0.015 0.000 2.322 105 A HA 0.388 4.708 4.320 -0.000 0.000 0.327 105 A C -0.019 177.624 177.584 0.098 0.000 1.394 105 A CA -0.571 51.562 52.037 0.159 0.000 0.921 105 A CB 0.185 19.193 19.000 0.014 0.000 1.153 105 A HN 0.512 nan 8.150 nan 0.000 0.523 106 S N 1.412 117.198 115.700 0.144 0.000 2.638 106 S HA 0.680 5.150 4.470 -0.000 0.000 0.298 106 S C -0.315 174.383 174.600 0.164 0.000 1.111 106 S CA -0.196 58.069 58.200 0.107 0.000 1.027 106 S CB 1.425 64.660 63.200 0.058 0.000 1.064 106 S HN 0.828 nan 8.310 nan 0.000 0.525 107 D N 0.764 121.239 120.400 0.126 0.000 2.845 107 D HA -0.069 4.571 4.640 -0.000 0.000 0.247 107 D C -2.731 173.671 176.300 0.169 0.000 1.062 107 D CA -0.115 53.962 54.000 0.128 0.000 0.774 107 D CB -0.851 40.016 40.800 0.113 0.000 1.064 107 D HN 0.474 nan 8.370 nan 0.000 0.433 108 P HA 0.190 nan 4.420 nan 0.000 0.262 108 P C -0.461 176.935 177.300 0.160 0.000 1.199 108 P CA 0.406 63.626 63.100 0.200 0.000 0.763 108 P CB 0.808 32.658 31.700 0.250 0.000 0.790 109 Q N 5.087 124.976 119.800 0.148 0.000 2.303 109 Q HA 0.404 4.744 4.340 -0.000 0.000 0.267 109 Q C -2.619 173.434 176.000 0.089 0.000 1.011 109 Q CA -2.329 53.537 55.803 0.104 0.000 0.740 109 Q CB 1.361 30.149 28.738 0.084 0.000 1.250 109 Q HN 0.243 nan 8.270 nan 0.000 0.458 110 P HA -0.062 nan 4.420 nan 0.000 0.261 110 P C -0.959 176.370 177.300 0.049 0.000 1.165 110 P CA 0.440 63.580 63.100 0.067 0.000 0.759 110 P CB 0.577 32.314 31.700 0.063 0.000 0.772 111 E N 1.880 122.105 120.200 0.042 0.000 2.340 111 E HA 0.350 4.700 4.350 -0.000 0.000 0.273 111 E C -1.580 175.037 176.600 0.029 0.000 0.891 111 E CA -0.707 55.713 56.400 0.032 0.000 0.757 111 E CB 1.125 30.843 29.700 0.031 0.000 1.231 111 E HN 0.142 nan 8.360 nan 0.000 0.439 112 D N 1.860 122.275 120.400 0.025 0.000 2.317 112 D HA 0.270 4.909 4.640 -0.000 0.000 0.234 112 D C -0.994 175.322 176.300 0.027 0.000 1.112 112 D CA -0.273 53.743 54.000 0.025 0.000 0.840 112 D CB 0.871 41.684 40.800 0.022 0.000 1.078 112 D HN 0.413 nan 8.370 nan 0.000 0.486 113 T N 0.811 115.383 114.554 0.031 0.000 2.856 113 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 113 T C 0.375 175.096 174.700 0.036 0.000 0.980 113 T CA -1.036 61.086 62.100 0.037 0.000 1.091 113 T CB 0.792 69.685 68.868 0.042 0.000 0.936 113 T HN 0.428 nan 8.240 nan 0.000 0.503 114 E N 2.162 122.385 120.200 0.038 0.000 2.175 114 E HA 0.089 4.439 4.350 -0.000 0.000 0.247 114 E C 0.361 176.987 176.600 0.044 0.000 1.259 114 E CA -0.297 56.124 56.400 0.036 0.000 0.969 114 E CB -0.191 29.528 29.700 0.033 0.000 1.051 114 E HN 0.478 nan 8.360 nan 0.000 0.448 115 S N 2.813 118.538 115.700 0.041 0.000 2.626 115 S HA -0.143 4.327 4.470 -0.000 0.000 0.245 115 S C 1.663 176.298 174.600 0.058 0.000 0.973 115 S CA 0.527 58.755 58.200 0.048 0.000 0.959 115 S CB -0.163 63.060 63.200 0.039 0.000 0.762 115 S HN 0.716 nan 8.310 nan 0.000 0.539 116 A N 1.013 123.865 122.820 0.054 0.000 1.883 116 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 116 A C 1.805 179.438 177.584 0.083 0.000 1.186 116 A CA 1.321 53.392 52.037 0.055 0.000 0.624 116 A CB -0.241 18.781 19.000 0.036 0.000 0.822 116 A HN 0.470 nan 8.150 nan 0.000 0.444 117 L N -1.207 120.070 121.223 0.090 0.000 2.701 117 L HA 0.185 4.525 4.340 -0.000 0.000 0.238 117 L C 1.865 178.840 176.870 0.175 0.000 1.106 117 L CA 0.799 55.720 54.840 0.135 0.000 0.898 117 L CB -0.375 41.735 42.059 0.086 0.000 1.188 117 L HN 0.452 nan 8.230 nan 0.000 0.508 118 K N -0.124 120.347 120.400 0.119 0.000 2.117 118 K HA -0.326 3.994 4.320 -0.000 0.000 0.215 118 K C 1.898 178.559 176.600 0.100 0.000 1.053 118 K CA 2.308 58.651 56.287 0.094 0.000 0.935 118 K CB 0.004 32.542 32.500 0.064 0.000 0.719 118 K HN 0.410 nan 8.250 nan 0.000 0.460 119 Q N -1.023 118.842 119.800 0.108 0.000 2.079 119 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 119 Q C 1.990 178.007 176.000 0.027 0.000 0.974 119 Q CA 1.812 57.641 55.803 0.043 0.000 0.840 119 Q CB -0.156 28.586 28.738 0.006 0.000 0.898 119 Q HN 0.462 nan 8.270 nan 0.000 0.430 120 W N 0.689 121.979 121.300 -0.018 0.000 2.355 120 W HA -0.121 4.539 4.660 -0.000 0.000 0.309 120 W C 2.532 179.040 176.519 -0.017 0.000 1.206 120 W CA 1.054 58.381 57.345 -0.030 0.000 1.284 120 W CB -0.238 29.216 29.460 -0.011 0.000 1.145 120 W HN 0.129 nan 8.180 nan 0.000 0.502 121 R N 0.538 121.189 120.500 0.252 0.000 2.091 121 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 121 R C 1.513 177.864 176.300 0.085 0.000 1.136 121 R CA 2.114 58.308 56.100 0.158 0.000 0.959 121 R CB -0.640 29.735 30.300 0.125 0.000 0.856 121 R HN 0.113 nan 8.270 nan 0.000 0.437 122 D N -0.017 120.414 120.400 0.052 0.000 2.144 122 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 122 D C 1.632 177.926 176.300 -0.010 0.000 0.978 122 D CA 1.413 55.421 54.000 0.014 0.000 0.833 122 D CB -0.188 40.613 40.800 0.001 0.000 0.961 122 D HN 0.328 nan 8.370 nan 0.000 0.470 123 A N -0.020 122.777 122.820 -0.039 0.000 2.014 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 123 A C 2.410 179.960 177.584 -0.056 0.000 1.163 123 A CA 0.877 52.863 52.037 -0.085 0.000 0.652 123 A CB -0.593 18.294 19.000 -0.189 0.000 0.808 123 A HN 0.313 nan 8.150 nan 0.000 0.449 124 C N -1.245 118.056 119.300 0.000 0.000 2.587 124 C HA -0.015 4.445 4.460 -0.000 0.000 0.282 124 C C 2.421 177.438 174.990 0.046 0.000 1.277 124 C CA 0.969 60.008 59.018 0.036 0.000 1.702 124 C CB -1.048 26.762 27.740 0.116 0.000 2.113 124 C HN 0.736 nan 8.230 nan 0.000 0.490 125 D N 0.645 121.076 120.400 0.051 0.000 2.244 125 D HA -0.176 4.463 4.640 -0.000 0.000 0.197 125 D C 2.217 178.537 176.300 0.033 0.000 1.006 125 D CA 1.872 55.895 54.000 0.037 0.000 0.888 125 D CB -0.121 40.688 40.800 0.015 0.000 0.912 125 D HN 0.430 nan 8.370 nan 0.000 0.452 126 S N -1.524 114.188 115.700 0.019 0.000 2.362 126 S HA 0.050 4.519 4.470 -0.000 0.000 0.221 126 S C 1.977 176.592 174.600 0.024 0.000 1.032 126 S CA 1.158 59.366 58.200 0.013 0.000 0.973 126 S CB -0.350 62.845 63.200 -0.009 0.000 0.849 126 S HN 0.354 nan 8.310 nan 0.000 0.465 127 A N 0.724 123.553 122.820 0.015 0.000 2.016 127 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 127 A C 2.046 179.676 177.584 0.076 0.000 1.162 127 A CA 1.032 53.083 52.037 0.024 0.000 0.662 127 A CB -0.549 18.440 19.000 -0.019 0.000 0.812 127 A HN 0.539 nan 8.150 nan 0.000 0.450 128 L N -0.731 120.546 121.223 0.090 0.000 2.131 128 L HA 0.043 4.383 4.340 -0.000 0.000 0.206 128 L C 2.375 179.358 176.870 0.190 0.000 1.087 128 L CA 1.278 56.214 54.840 0.160 0.000 0.767 128 L CB -0.373 41.769 42.059 0.139 0.000 0.917 128 L HN 0.293 nan 8.230 nan 0.000 0.441 129 R N -0.524 120.047 120.500 0.119 0.000 2.096 129 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 129 R C 2.157 178.516 176.300 0.098 0.000 1.139 129 R CA 1.617 57.774 56.100 0.096 0.000 0.952 129 R CB -0.533 29.805 30.300 0.064 0.000 0.854 129 R HN 0.543 nan 8.270 nan 0.000 0.436 130 A N -0.198 122.684 122.820 0.103 0.000 1.930 130 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 130 A C 1.943 179.614 177.584 0.146 0.000 1.175 130 A CA 1.211 53.304 52.037 0.094 0.000 0.627 130 A CB -0.675 18.372 19.000 0.079 0.000 0.815 130 A HN 0.534 nan 8.150 nan 0.000 0.443 131 Y N 0.563 120.916 120.300 0.089 0.000 2.163 131 Y HA -0.148 4.402 4.550 -0.000 0.000 0.288 131 Y C 2.285 178.323 175.900 0.230 0.000 1.136 131 Y CA 1.861 60.059 58.100 0.162 0.000 1.147 131 Y CB -0.537 37.998 38.460 0.125 0.000 0.987 131 Y HN 0.039 nan 8.280 nan 0.000 0.509 132 V N 0.857 120.833 119.914 0.103 0.000 2.282 132 V HA -0.351 3.768 4.120 -0.000 0.000 0.249 132 V C 2.394 178.494 176.094 0.011 0.000 1.057 132 V CA 2.437 64.774 62.300 0.061 0.000 1.032 132 V CB -0.747 31.111 31.823 0.058 0.000 0.645 132 V HN 0.273 nan 8.190 nan 0.000 0.447 133 K N -0.009 120.387 120.400 -0.007 0.000 2.113 133 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 133 K C 1.714 178.244 176.600 -0.117 0.000 1.047 133 K CA 1.903 58.160 56.287 -0.050 0.000 0.928 133 K CB -0.372 32.114 32.500 -0.023 0.000 0.716 133 K HN 0.470 nan 8.250 nan 0.000 0.446 134 D N -1.544 118.764 120.400 -0.154 0.000 2.234 134 D HA -0.039 4.600 4.640 -0.000 0.000 0.205 134 D C 1.102 177.029 176.300 -0.622 0.000 0.962 134 D CA 1.022 54.819 54.000 -0.339 0.000 0.855 134 D CB 0.261 40.882 40.800 -0.299 0.000 0.951 134 D HN 0.367 nan 8.370 nan 0.000 0.500 135 H N -2.395 116.449 119.070 -0.377 0.000 3.360 135 H HA 0.133 4.688 4.556 -0.000 0.000 0.262 135 H C -0.351 174.522 175.328 -0.760 0.000 1.149 135 H CA 0.022 55.718 56.048 -0.587 0.000 1.181 135 H CB 0.882 30.143 29.762 -0.834 0.000 1.564 135 H HN 0.096 nan 8.280 nan 0.000 0.565 136 Y N 1.433 121.572 120.300 -0.268 0.000 2.447 136 Y HA 0.249 4.799 4.550 -0.000 0.000 0.325 136 Y C -1.727 174.024 175.900 -0.249 0.000 0.976 136 Y CA -2.203 55.733 58.100 -0.273 0.000 1.280 136 Y CB 1.504 39.793 38.460 -0.287 0.000 1.104 136 Y HN -0.041 nan 8.280 nan 0.000 0.486 137 P HA -0.218 nan 4.420 nan 0.000 0.215 137 P C 0.521 177.720 177.300 -0.168 0.000 1.163 137 P CA 1.622 64.645 63.100 -0.128 0.000 0.894 137 P CB 0.345 31.982 31.700 -0.104 0.000 0.791 138 N N -0.533 118.041 118.700 -0.211 0.000 2.908 138 N HA 0.258 4.998 4.740 -0.000 0.000 0.316 138 N C -0.398 174.744 175.510 -0.613 0.000 1.619 138 N CA -0.308 52.513 53.050 -0.382 0.000 1.045 138 N CB -0.428 37.852 38.487 -0.345 0.000 1.357 138 N HN -0.080 nan 8.380 nan 0.000 0.501 139 G N 0.162 108.649 108.800 -0.521 0.000 2.400 139 G HA2 0.554 4.513 3.960 -0.000 0.000 0.301 139 G HA3 0.554 4.513 3.960 -0.000 0.000 0.301 139 G C -1.006 173.452 174.900 -0.736 0.000 1.154 139 G CA -0.218 44.583 45.100 -0.499 0.000 0.852 139 G HN 0.193 nan 8.290 nan 0.000 0.511 140 F N -0.041 119.870 119.950 -0.065 0.000 2.576 140 F HA 0.620 5.146 4.527 -0.000 0.000 0.313 140 F C 0.534 176.320 175.800 -0.022 0.000 1.078 140 F CA -1.271 56.709 58.000 -0.032 0.000 0.921 140 F CB 1.987 40.979 39.000 -0.013 0.000 1.232 140 F HN 0.739 nan 8.300 nan 0.000 0.459 141 C N -0.560 118.852 119.300 0.188 0.000 2.994 141 C HA 0.967 5.427 4.460 -0.000 0.000 0.305 141 C C -0.876 174.138 174.990 0.040 0.000 1.251 141 C CA -0.587 58.495 59.018 0.108 0.000 1.478 141 C CB 1.487 29.288 27.740 0.102 0.000 1.922 141 C HN 0.873 nan 8.230 nan 0.000 0.472 142 T N 1.821 116.362 114.554 -0.021 0.000 2.991 142 T HA 0.592 4.942 4.350 -0.000 0.000 0.303 142 T C -0.928 173.642 174.700 -0.217 0.000 1.015 142 T CA -0.330 61.667 62.100 -0.172 0.000 1.007 142 T CB 1.600 70.310 68.868 -0.263 0.000 1.034 142 T HN 0.806 nan 8.240 nan 0.000 0.446 143 V N 4.186 123.957 119.914 -0.239 0.000 2.384 143 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 143 V C -1.076 174.894 176.094 -0.207 0.000 1.020 143 V CA -0.896 61.337 62.300 -0.112 0.000 0.850 143 V CB 0.540 32.380 31.823 0.028 0.000 0.987 143 V HN 0.800 nan 8.190 nan 0.000 0.436 144 Y N 1.857 122.190 120.300 0.056 0.000 2.419 144 Y HA 0.746 5.295 4.550 -0.000 0.000 0.328 144 Y C 0.853 176.781 175.900 0.047 0.000 1.162 144 Y CA -0.643 57.480 58.100 0.039 0.000 1.174 144 Y CB 1.992 40.456 38.460 0.007 0.000 1.228 144 Y HN 0.672 nan 8.280 nan 0.000 0.473 145 G N 2.205 111.129 108.800 0.207 0.000 2.782 145 G HA2 0.612 4.572 3.960 -0.000 0.000 0.289 145 G HA3 0.612 4.572 3.960 -0.000 0.000 0.289 145 G C -1.522 173.440 174.900 0.103 0.000 1.463 145 G CA -0.922 44.260 45.100 0.138 0.000 1.019 145 G HN 0.626 nan 8.290 nan 0.000 0.536 146 K N -0.241 120.199 120.400 0.066 0.000 2.536 146 K HA 0.749 5.069 4.320 -0.000 0.000 0.269 146 K C -0.885 175.721 176.600 0.011 0.000 0.965 146 K CA -0.943 55.366 56.287 0.036 0.000 0.860 146 K CB 1.908 34.426 32.500 0.030 0.000 1.423 146 K HN 0.262 nan 8.250 nan 0.000 0.438 147 S N 1.790 117.493 115.700 0.005 0.000 2.489 147 S HA 0.454 4.923 4.470 -0.000 0.000 0.277 147 S C -0.424 174.172 174.600 -0.007 0.000 1.230 147 S CA -0.740 57.457 58.200 -0.005 0.000 1.053 147 S CB -0.157 63.041 63.200 -0.004 0.000 0.955 147 S HN 0.523 nan 8.310 nan 0.000 0.488 148 I N 4.072 124.635 120.570 -0.011 0.000 2.410 148 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 148 I C -0.788 175.322 176.117 -0.012 0.000 1.009 148 I CA -0.516 60.778 61.300 -0.011 0.000 1.111 148 I CB 1.470 39.463 38.000 -0.012 0.000 1.262 148 I HN 0.638 nan 8.210 nan 0.000 0.443 149 D N 5.366 125.760 120.400 -0.009 0.000 2.697 149 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 149 D C 1.140 177.433 176.300 -0.010 0.000 1.152 149 D CA 1.639 55.633 54.000 -0.009 0.000 0.666 149 D CB -1.141 39.653 40.800 -0.010 0.000 1.037 149 D HN 1.084 nan 8.370 nan 0.000 0.423 150 G N -0.690 108.104 108.800 -0.010 0.000 2.196 150 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.268 150 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.268 150 G C 0.238 175.129 174.900 -0.015 0.000 0.975 150 G CA 0.793 45.887 45.100 -0.010 0.000 0.648 150 G HN 0.559 nan 8.290 nan 0.000 0.538 151 Q N 0.094 119.883 119.800 -0.018 0.000 2.293 151 Q HA 0.443 4.783 4.340 -0.000 0.000 0.261 151 Q C -0.289 175.692 176.000 -0.032 0.000 0.960 151 Q CA -0.780 55.008 55.803 -0.026 0.000 0.882 151 Q CB 1.099 29.824 28.738 -0.023 0.000 1.275 151 Q HN 0.229 nan 8.270 nan 0.000 0.445 152 Q N 2.048 121.817 119.800 -0.053 0.000 2.281 152 Q HA 0.173 4.513 4.340 -0.000 0.000 0.267 152 Q C -0.607 175.360 176.000 -0.056 0.000 1.053 152 Q CA 0.411 56.173 55.803 -0.067 0.000 0.905 152 Q CB 0.736 29.398 28.738 -0.127 0.000 1.195 152 Q HN 0.502 nan 8.270 nan 0.000 0.398 153 T N 3.209 117.750 114.554 -0.021 0.000 2.855 153 T HA 0.620 4.970 4.350 -0.000 0.000 0.281 153 T C 0.343 175.077 174.700 0.058 0.000 1.007 153 T CA -0.508 61.599 62.100 0.011 0.000 1.009 153 T CB 1.139 70.001 68.868 -0.010 0.000 0.983 153 T HN 0.366 nan 8.240 nan 0.000 0.455 154 I N 3.432 124.088 120.570 0.143 0.000 2.362 154 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 154 I C -0.640 175.633 176.117 0.259 0.000 0.994 154 I CA -0.797 60.640 61.300 0.228 0.000 1.158 154 I CB 1.331 39.523 38.000 0.320 0.000 1.315 154 I HN 0.487 nan 8.210 nan 0.000 0.451 155 I N 6.383 127.064 120.570 0.184 0.000 2.359 155 I HA 0.449 4.618 4.170 -0.000 0.000 0.284 155 I C 0.237 176.504 176.117 0.250 0.000 1.018 155 I CA -0.433 60.944 61.300 0.128 0.000 1.173 155 I CB 1.554 39.460 38.000 -0.156 0.000 1.326 155 I HN 0.525 nan 8.210 nan 0.000 0.462 156 A N 6.007 129.016 122.820 0.315 0.000 2.274 156 A HA 0.654 4.974 4.320 -0.000 0.000 0.309 156 A C -0.576 177.218 177.584 0.349 0.000 1.226 156 A CA -0.321 51.907 52.037 0.319 0.000 0.853 156 A CB 0.519 19.741 19.000 0.370 0.000 1.146 156 A HN 0.794 nan 8.150 nan 0.000 0.518 157 C N 3.209 122.665 119.300 0.260 0.000 2.345 157 C HA 0.667 5.126 4.460 -0.000 0.000 0.323 157 C C 0.007 175.157 174.990 0.265 0.000 1.276 157 C CA -0.476 58.702 59.018 0.266 0.000 1.543 157 C CB -0.239 27.454 27.740 -0.078 0.000 2.211 157 C HN 0.724 nan 8.230 nan 0.000 0.493 158 I N 2.877 123.690 120.570 0.404 0.000 2.474 158 I HA 0.518 4.688 4.170 -0.000 0.000 0.294 158 I C -0.197 176.136 176.117 0.360 0.000 1.005 158 I CA -0.185 61.271 61.300 0.260 0.000 1.113 158 I CB 1.595 39.683 38.000 0.147 0.000 1.289 158 I HN 0.568 nan 8.210 nan 0.000 0.436 159 E N 4.131 124.467 120.200 0.228 0.000 2.272 159 E HA 0.542 4.892 4.350 -0.000 0.000 0.269 159 E C -1.834 174.831 176.600 0.107 0.000 0.877 159 E CA -0.326 56.252 56.400 0.298 0.000 0.755 159 E CB 2.505 32.441 29.700 0.394 0.000 1.192 159 E HN 0.534 nan 8.360 nan 0.000 0.422 160 S N 3.834 119.640 115.700 0.177 0.000 2.572 160 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 160 S C -1.329 173.350 174.600 0.131 0.000 1.150 160 S CA -0.681 57.548 58.200 0.047 0.000 0.944 160 S CB 0.547 63.817 63.200 0.117 0.000 1.071 160 S HN 0.603 nan 8.310 nan 0.000 0.479 161 H N 2.369 121.421 119.070 -0.030 0.000 2.928 161 H HA 0.631 5.186 4.556 -0.000 0.000 0.371 161 H C -1.661 173.522 175.328 -0.241 0.000 1.186 161 H CA -1.024 54.925 56.048 -0.165 0.000 1.134 161 H CB 1.465 30.944 29.762 -0.472 0.000 1.824 161 H HN 0.425 nan 8.280 nan 0.000 0.554 162 Q N 2.190 122.009 119.800 0.033 0.000 2.303 162 Q HA 0.278 4.618 4.340 -0.000 0.000 0.267 162 Q C -1.571 174.482 176.000 0.088 0.000 1.011 162 Q CA -0.556 55.299 55.803 0.085 0.000 0.740 162 Q CB 1.970 30.894 28.738 0.310 0.000 1.250 162 Q HN 0.402 nan 8.270 nan 0.000 0.458 163 F N 1.955 121.976 119.950 0.119 0.000 2.411 163 F HA 0.380 4.907 4.527 -0.000 0.000 0.352 163 F C 0.665 176.284 175.800 -0.301 0.000 1.123 163 F CA -0.723 57.235 58.000 -0.070 0.000 1.044 163 F CB 1.348 40.343 39.000 -0.009 0.000 1.135 163 F HN 0.236 nan 8.300 nan 0.000 0.461 164 Q N 5.008 124.566 119.800 -0.403 0.000 3.244 164 Q HA 0.222 4.562 4.340 -0.000 0.000 0.249 164 Q C -2.242 173.431 176.000 -0.546 0.000 0.951 164 Q CA -1.483 53.952 55.803 -0.613 0.000 0.740 164 Q CB 1.871 29.926 28.738 -1.139 0.000 1.334 164 Q HN 0.305 nan 8.270 nan 0.000 0.448 165 P HA -0.096 nan 4.420 nan 0.000 0.221 165 P C 1.013 178.006 177.300 -0.512 0.000 1.150 165 P CA 0.925 63.866 63.100 -0.265 0.000 0.800 165 P CB 0.389 32.018 31.700 -0.118 0.000 0.787 166 K N -0.447 119.675 120.400 -0.464 0.000 2.209 166 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 166 K C 1.007 177.159 176.600 -0.747 0.000 1.048 166 K CA 1.241 57.209 56.287 -0.531 0.000 0.940 166 K CB -0.445 31.878 32.500 -0.295 0.000 0.729 166 K HN 0.259 nan 8.250 nan 0.000 0.451 167 N N -0.397 117.912 118.700 -0.653 0.000 2.203 167 N HA 0.098 4.838 4.740 -0.000 0.000 0.207 167 N C -0.937 174.345 175.510 -0.379 0.000 1.130 167 N CA -0.213 52.584 53.050 -0.420 0.000 0.861 167 N CB 0.394 38.812 38.487 -0.115 0.000 1.005 167 N HN -0.028 nan 8.380 nan 0.000 0.507 168 F N 0.034 119.642 119.950 -0.570 0.000 3.080 168 F HA -0.224 4.303 4.527 -0.000 0.000 0.292 168 F C -0.443 174.664 175.800 -1.155 0.000 0.891 168 F CA 0.250 57.512 58.000 -1.231 0.000 1.086 168 F CB -2.130 36.199 39.000 -1.117 0.000 1.095 168 F HN 0.294 nan 8.300 nan 0.000 0.633 169 W N -0.293 120.748 121.300 -0.431 0.000 3.256 169 W HA 0.730 5.389 4.660 -0.000 0.000 0.324 169 W C -1.230 175.411 176.519 0.205 0.000 1.196 169 W CA -0.832 56.492 57.345 -0.036 0.000 1.206 169 W CB 1.341 30.878 29.460 0.128 0.000 1.385 169 W HN -0.113 nan 8.180 nan 0.000 0.522 170 N N 0.588 119.681 118.700 0.655 0.000 2.284 170 N HA 0.684 5.424 4.740 -0.000 0.000 0.289 170 N C -1.016 174.920 175.510 0.710 0.000 1.179 170 N CA -0.454 52.976 53.050 0.634 0.000 0.774 170 N CB 2.483 41.299 38.487 0.549 0.000 1.548 170 N HN 0.784 nan 8.380 nan 0.000 0.473 171 G N -0.034 109.157 108.800 0.653 0.000 2.718 171 G HA2 0.648 4.607 3.960 -0.000 0.000 0.295 171 G HA3 0.648 4.607 3.960 -0.000 0.000 0.295 171 G C -1.456 173.697 174.900 0.422 0.000 1.421 171 G CA -0.532 44.873 45.100 0.509 0.000 0.902 171 G HN 0.546 nan 8.290 nan 0.000 0.501 172 R N 0.386 121.112 120.500 0.376 0.000 2.566 172 R HA 0.431 4.771 4.340 -0.000 0.000 0.271 172 R C -2.003 174.516 176.300 0.367 0.000 1.071 172 R CA -0.922 55.392 56.100 0.357 0.000 0.915 172 R CB 2.087 32.590 30.300 0.339 0.000 1.228 172 R HN 0.582 nan 8.270 nan 0.000 0.449 173 W N 5.699 127.117 121.300 0.196 0.000 2.573 173 W HA 0.561 5.221 4.660 -0.000 0.000 0.326 173 W C -1.428 175.184 176.519 0.154 0.000 1.049 173 W CA -0.867 56.600 57.345 0.203 0.000 1.220 173 W CB 1.505 31.137 29.460 0.286 0.000 1.373 173 W HN 0.614 nan 8.180 nan 0.000 0.507 174 R N 3.660 124.093 120.500 -0.111 0.000 2.502 174 R HA 0.406 4.746 4.340 -0.000 0.000 0.300 174 R C -0.786 175.418 176.300 -0.159 0.000 0.984 174 R CA -0.547 55.523 56.100 -0.050 0.000 0.882 174 R CB 2.366 32.458 30.300 -0.346 0.000 1.180 174 R HN 0.270 nan 8.270 nan 0.000 0.444 175 S N 1.535 117.395 115.700 0.266 0.000 2.472 175 S HA 0.302 4.772 4.470 -0.000 0.000 0.303 175 S C -0.962 173.884 174.600 0.411 0.000 1.099 175 S CA -0.681 57.715 58.200 0.326 0.000 1.077 175 S CB 1.727 65.382 63.200 0.759 0.000 1.031 175 S HN 0.546 nan 8.310 nan 0.000 0.487 176 E N 2.152 122.448 120.200 0.159 0.000 2.255 176 E HA 0.282 4.631 4.350 -0.000 0.000 0.256 176 E C -1.900 174.659 176.600 -0.069 0.000 0.887 176 E CA -0.491 56.051 56.400 0.237 0.000 0.782 176 E CB 0.836 30.697 29.700 0.268 0.000 1.214 176 E HN 0.585 nan 8.360 nan 0.000 0.417 177 W N 4.045 125.360 121.300 0.025 0.000 2.376 177 W HA 0.406 5.065 4.660 -0.000 0.000 0.312 177 W C -0.122 176.192 176.519 -0.341 0.000 1.060 177 W CA -0.681 56.535 57.345 -0.215 0.000 1.221 177 W CB 1.408 30.749 29.460 -0.199 0.000 1.281 177 W HN 0.199 nan 8.180 nan 0.000 0.456 178 K N 3.408 123.629 120.400 -0.297 0.000 2.265 178 K HA 0.441 4.761 4.320 -0.000 0.000 0.267 178 K C -1.278 175.024 176.600 -0.497 0.000 0.994 178 K CA -0.822 55.297 56.287 -0.279 0.000 0.860 178 K CB 1.075 33.472 32.500 -0.171 0.000 1.099 178 K HN 0.229 nan 8.250 nan 0.000 0.448 179 F N 1.971 121.886 119.950 -0.059 0.000 2.311 179 F HA 0.128 4.654 4.527 -0.000 0.000 0.371 179 F C 0.667 176.424 175.800 -0.071 0.000 1.083 179 F CA -0.986 56.926 58.000 -0.147 0.000 1.113 179 F CB 1.039 39.843 39.000 -0.327 0.000 1.349 179 F HN 0.337 nan 8.300 nan 0.000 0.470 180 T N 1.400 115.988 114.554 0.057 0.000 2.779 180 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 180 T C -0.105 174.616 174.700 0.033 0.000 0.938 180 T CA -0.365 61.751 62.100 0.026 0.000 1.119 180 T CB 0.576 69.440 68.868 -0.006 0.000 0.891 180 T HN 0.408 nan 8.240 nan 0.000 0.526 181 I N 4.551 125.108 120.570 -0.023 0.000 2.359 181 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 181 I C 0.394 176.450 176.117 -0.102 0.000 1.018 181 I CA -0.680 60.568 61.300 -0.086 0.000 1.173 181 I CB 1.245 39.067 38.000 -0.296 0.000 1.326 181 I HN 0.864 nan 8.210 nan 0.000 0.462 182 T N 3.063 117.591 114.554 -0.044 0.000 3.327 182 T HA 0.399 4.749 4.350 -0.000 0.000 0.373 182 T C -2.557 172.139 174.700 -0.008 0.000 1.589 182 T CA -2.164 59.919 62.100 -0.030 0.000 1.497 182 T CB 0.445 69.308 68.868 -0.010 0.000 1.032 182 T HN 0.103 nan 8.240 nan 0.000 0.640 183 P HA 0.126 nan 4.420 nan 0.000 0.265 183 P C -1.468 175.850 177.300 0.030 0.000 1.187 183 P CA -0.876 62.239 63.100 0.025 0.000 0.766 183 P CB 0.248 31.972 31.700 0.039 0.000 0.820 184 P HA 0.042 nan 4.420 nan 0.000 0.257 184 P C -0.271 177.070 177.300 0.067 0.000 1.325 184 P CA 0.345 63.479 63.100 0.057 0.000 0.850 184 P CB 0.089 31.818 31.700 0.049 0.000 1.324 185 T N -2.871 111.719 114.554 0.061 0.000 2.930 185 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 185 T C -0.811 173.945 174.700 0.094 0.000 1.052 185 T CA -0.890 61.258 62.100 0.079 0.000 1.017 185 T CB 2.397 71.302 68.868 0.062 0.000 1.137 185 T HN 0.055 nan 8.240 nan 0.000 0.511 186 A N 1.154 124.058 122.820 0.139 0.000 2.414 186 A HA 0.728 5.047 4.320 -0.000 0.000 0.306 186 A C -1.013 176.647 177.584 0.126 0.000 1.054 186 A CA -0.866 51.267 52.037 0.161 0.000 0.724 186 A CB 1.806 20.998 19.000 0.319 0.000 1.267 186 A HN 0.681 nan 8.150 nan 0.000 0.418 187 Q N 0.790 120.639 119.800 0.081 0.000 2.314 187 Q HA 0.524 4.864 4.340 -0.000 0.000 0.259 187 Q C -0.622 175.378 176.000 0.000 0.000 0.951 187 Q CA -0.147 55.679 55.803 0.039 0.000 0.909 187 Q CB 1.683 30.425 28.738 0.008 0.000 1.236 187 Q HN 0.504 nan 8.270 nan 0.000 0.444 188 V N 1.754 121.662 119.914 -0.011 0.000 2.465 188 V HA 0.842 4.962 4.120 -0.000 0.000 0.279 188 V C -0.269 175.736 176.094 -0.149 0.000 1.045 188 V CA -0.648 61.579 62.300 -0.122 0.000 0.938 188 V CB 1.194 33.027 31.823 0.017 0.000 0.986 188 V HN 0.781 nan 8.190 nan 0.000 0.467 189 A N 3.967 126.632 122.820 -0.258 0.000 2.427 189 A HA 0.963 5.282 4.320 -0.000 0.000 0.298 189 A C -0.463 176.879 177.584 -0.404 0.000 1.036 189 A CA -0.086 51.796 52.037 -0.259 0.000 0.701 189 A CB 1.749 20.636 19.000 -0.187 0.000 1.250 189 A HN 1.453 nan 8.150 nan 0.000 0.412 190 A N 0.884 123.381 122.820 -0.538 0.000 2.556 190 A HA 0.880 5.200 4.320 -0.000 0.000 0.294 190 A C -1.493 175.727 177.584 -0.607 0.000 1.091 190 A CA -0.634 50.898 52.037 -0.841 0.000 0.704 190 A CB 1.700 19.560 19.000 -1.901 0.000 1.300 190 A HN 1.938 nan 8.150 nan 0.000 0.406 191 V N 1.627 121.207 119.914 -0.556 0.000 2.638 191 V HA 0.609 4.729 4.120 -0.000 0.000 0.306 191 V C -1.390 174.448 176.094 -0.426 0.000 1.052 191 V CA -0.498 61.565 62.300 -0.395 0.000 0.885 191 V CB 1.533 33.202 31.823 -0.257 0.000 0.999 191 V HN 0.755 nan 8.190 nan 0.000 0.424 192 L N 6.744 127.692 121.223 -0.458 0.000 2.333 192 L HA 0.668 5.008 4.340 -0.000 0.000 0.280 192 L C -0.434 176.145 176.870 -0.485 0.000 1.004 192 L CA -0.649 53.879 54.840 -0.520 0.000 0.820 192 L CB 1.801 43.470 42.059 -0.651 0.000 1.247 192 L HN 0.483 nan 8.230 nan 0.000 0.416 193 K N 4.884 124.989 120.400 -0.492 0.000 2.397 193 K HA 0.713 5.032 4.320 -0.000 0.000 0.253 193 K C -1.168 175.251 176.600 -0.301 0.000 0.932 193 K CA -0.588 55.522 56.287 -0.295 0.000 0.795 193 K CB 2.921 35.269 32.500 -0.253 0.000 1.159 193 K HN 0.428 nan 8.250 nan 0.000 0.424 194 I N 1.641 122.168 120.570 -0.072 0.000 2.603 194 I HA 0.336 4.506 4.170 -0.000 0.000 0.300 194 I C -0.666 175.509 176.117 0.095 0.000 1.017 194 I CA -0.787 60.543 61.300 0.050 0.000 1.098 194 I CB 2.184 40.257 38.000 0.122 0.000 1.279 194 I HN 0.519 nan 8.210 nan 0.000 0.437 195 Q N 4.212 124.106 119.800 0.156 0.000 2.281 195 Q HA 0.588 4.928 4.340 -0.000 0.000 0.263 195 Q C -2.163 173.988 176.000 0.252 0.000 0.989 195 Q CA -0.466 55.439 55.803 0.170 0.000 0.852 195 Q CB 3.073 31.888 28.738 0.128 0.000 1.337 195 Q HN 0.503 nan 8.270 nan 0.000 0.418 196 V N 2.820 122.895 119.914 0.268 0.000 2.709 196 V HA 0.434 4.554 4.120 -0.000 0.000 0.308 196 V C -1.249 175.095 176.094 0.416 0.000 1.062 196 V CA -0.718 61.789 62.300 0.346 0.000 0.901 196 V CB 1.891 33.886 31.823 0.287 0.000 1.003 196 V HN 0.755 nan 8.190 nan 0.000 0.425 197 H N 3.615 122.915 119.070 0.384 0.000 2.658 197 H HA 0.576 5.132 4.556 -0.000 0.000 0.337 197 H C -1.937 173.739 175.328 0.580 0.000 1.009 197 H CA -0.774 55.522 56.048 0.413 0.000 1.231 197 H CB 1.280 31.252 29.762 0.350 0.000 1.508 197 H HN 0.626 nan 8.280 nan 0.000 0.517 198 Y N 6.349 126.786 120.300 0.228 0.000 2.376 198 Y HA 0.332 4.882 4.550 -0.000 0.000 0.340 198 Y C -1.197 174.743 175.900 0.066 0.000 0.965 198 Y CA -0.815 57.367 58.100 0.138 0.000 1.078 198 Y CB 0.829 39.366 38.460 0.127 0.000 1.193 198 Y HN 0.708 nan 8.280 nan 0.000 0.452 199 Y N 2.403 122.333 120.300 -0.618 0.000 2.777 199 Y HA 0.392 4.942 4.550 -0.000 0.000 0.248 199 Y C -0.516 175.117 175.900 -0.446 0.000 1.127 199 Y CA -0.898 56.966 58.100 -0.393 0.000 1.149 199 Y CB -0.263 37.988 38.460 -0.348 0.000 1.230 199 Y HN 0.537 nan 8.280 nan 0.000 0.586 200 E N 2.611 122.340 120.200 -0.785 0.000 2.129 200 E HA 0.077 4.427 4.350 -0.000 0.000 0.283 200 E C -0.292 176.151 176.600 -0.263 0.000 1.080 200 E CA 0.097 56.110 56.400 -0.645 0.000 0.867 200 E CB 0.107 29.569 29.700 -0.396 0.000 1.056 200 E HN 0.436 nan 8.360 nan 0.000 0.404 201 D N 2.747 122.979 120.400 -0.281 0.000 2.837 201 D HA -0.189 4.451 4.640 -0.000 0.000 0.230 201 D C -0.073 176.224 176.300 -0.006 0.000 1.152 201 D CA 1.477 55.411 54.000 -0.110 0.000 0.736 201 D CB -1.219 39.545 40.800 -0.061 0.000 1.084 201 D HN 0.690 nan 8.370 nan 0.000 0.429 202 G N -0.529 108.281 108.800 0.016 0.000 2.340 202 G HA2 0.422 4.381 3.960 -0.000 0.000 0.299 202 G HA3 0.422 4.381 3.960 -0.000 0.000 0.299 202 G C -1.756 173.234 174.900 0.150 0.000 1.291 202 G CA -0.511 44.646 45.100 0.095 0.000 0.841 202 G HN 0.122 nan 8.290 nan 0.000 0.500 203 N N -0.467 118.346 118.700 0.189 0.000 2.577 203 N HA 0.561 5.301 4.740 -0.000 0.000 0.275 203 N C -1.459 174.216 175.510 0.274 0.000 1.091 203 N CA -0.269 52.943 53.050 0.271 0.000 0.843 203 N CB 1.813 40.434 38.487 0.224 0.000 1.295 203 N HN 0.462 nan 8.380 nan 0.000 0.530 204 V N 3.204 123.330 119.914 0.352 0.000 2.588 204 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 204 V C -0.464 175.849 176.094 0.366 0.000 1.042 204 V CA -0.575 61.903 62.300 0.297 0.000 0.877 204 V CB 1.813 33.790 31.823 0.256 0.000 0.996 204 V HN 0.566 nan 8.190 nan 0.000 0.425 205 Q N 2.847 122.804 119.800 0.263 0.000 2.359 205 Q HA 0.620 4.959 4.340 -0.000 0.000 0.274 205 Q C -1.589 174.509 176.000 0.164 0.000 1.074 205 Q CA -0.849 55.106 55.803 0.253 0.000 0.810 205 Q CB 3.208 32.060 28.738 0.190 0.000 1.342 205 Q HN 0.662 nan 8.270 nan 0.000 0.427 206 L N 3.278 124.604 121.223 0.170 0.000 2.287 206 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 206 L C -1.166 175.768 176.870 0.107 0.000 1.022 206 L CA -0.614 54.297 54.840 0.118 0.000 0.814 206 L CB 1.551 43.698 42.059 0.147 0.000 1.217 206 L HN 0.452 nan 8.230 nan 0.000 0.420 207 V N 2.362 122.318 119.914 0.069 0.000 2.495 207 V HA 0.927 5.046 4.120 -0.000 0.000 0.298 207 V C -0.563 175.569 176.094 0.064 0.000 1.031 207 V CA -0.040 62.297 62.300 0.061 0.000 0.871 207 V CB 1.415 33.259 31.823 0.034 0.000 0.988 207 V HN 0.932 nan 8.190 nan 0.000 0.432 208 S N 4.077 119.829 115.700 0.087 0.000 2.533 208 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 208 S C -1.198 173.491 174.600 0.149 0.000 1.143 208 S CA -0.486 57.779 58.200 0.110 0.000 0.891 208 S CB 1.326 64.600 63.200 0.123 0.000 1.105 208 S HN 1.588 nan 8.310 nan 0.000 0.468 209 H N 1.907 120.964 119.070 -0.022 0.000 2.980 209 H HA 0.643 5.199 4.556 -0.000 0.000 0.367 209 H C -1.696 173.489 175.328 -0.239 0.000 1.206 209 H CA -0.829 55.123 56.048 -0.160 0.000 1.126 209 H CB 1.727 31.376 29.762 -0.188 0.000 1.838 209 H HN 0.630 nan 8.280 nan 0.000 0.552 210 K N 2.031 122.118 120.400 -0.522 0.000 2.482 210 K HA 0.216 4.536 4.320 -0.000 0.000 0.251 210 K C -1.567 174.799 176.600 -0.390 0.000 0.936 210 K CA -0.666 55.291 56.287 -0.551 0.000 0.791 210 K CB 1.969 34.019 32.500 -0.750 0.000 1.213 210 K HN 0.596 nan 8.250 nan 0.000 0.428 211 D N 3.809 124.047 120.400 -0.269 0.000 2.255 211 D HA 0.360 5.000 4.640 -0.000 0.000 0.249 211 D C -0.162 175.993 176.300 -0.242 0.000 1.078 211 D CA 0.062 53.929 54.000 -0.222 0.000 0.896 211 D CB 1.213 41.934 40.800 -0.132 0.000 1.194 211 D HN 0.423 nan 8.370 nan 0.000 0.429 212 I N 1.616 122.010 120.570 -0.294 0.000 2.533 212 I HA 0.187 4.357 4.170 -0.000 0.000 0.290 212 I C -0.537 175.455 176.117 -0.208 0.000 1.056 212 I CA -0.626 60.529 61.300 -0.242 0.000 1.057 212 I CB 2.333 40.149 38.000 -0.307 0.000 1.240 212 I HN 0.067 nan 8.210 nan 0.000 0.423 213 Q N 5.490 125.227 119.800 -0.105 0.000 2.289 213 Q HA 0.486 4.825 4.340 -0.000 0.000 0.270 213 Q C -2.275 173.717 176.000 -0.014 0.000 1.038 213 Q CA -0.392 55.366 55.803 -0.074 0.000 0.812 213 Q CB 3.070 31.765 28.738 -0.072 0.000 1.300 213 Q HN 0.708 nan 8.270 nan 0.000 0.427 214 D N 0.491 120.896 120.400 0.008 0.000 2.622 214 D HA 0.538 5.178 4.640 -0.000 0.000 0.255 214 D C -1.723 174.610 176.300 0.055 0.000 1.246 214 D CA -0.015 54.015 54.000 0.049 0.000 0.795 214 D CB 2.283 43.142 40.800 0.099 0.000 1.369 214 D HN 0.370 nan 8.370 nan 0.000 0.425 215 S N -0.149 115.593 115.700 0.070 0.000 2.536 215 S HA 0.789 5.259 4.470 -0.000 0.000 0.287 215 S C -1.039 173.625 174.600 0.106 0.000 1.101 215 S CA -0.588 57.660 58.200 0.080 0.000 0.950 215 S CB 1.479 64.713 63.200 0.057 0.000 1.056 215 S HN 0.536 nan 8.310 nan 0.000 0.481 216 V N 0.786 120.782 119.914 0.138 0.000 3.049 216 V HA 0.623 4.743 4.120 -0.000 0.000 0.309 216 V C -0.890 175.295 176.094 0.152 0.000 1.148 216 V CA -0.998 61.395 62.300 0.155 0.000 0.990 216 V CB 1.842 33.794 31.823 0.215 0.000 1.039 216 V HN 0.828 nan 8.190 nan 0.000 0.430 217 Q N 1.419 121.293 119.800 0.122 0.000 2.267 217 Q HA 0.612 4.952 4.340 -0.000 0.000 0.255 217 Q C -0.387 175.680 176.000 0.111 0.000 0.923 217 Q CA -0.394 55.470 55.803 0.101 0.000 0.925 217 Q CB 1.792 30.573 28.738 0.071 0.000 1.195 217 Q HN 1.106 nan 8.270 nan 0.000 0.417 218 V N 0.883 120.867 119.914 0.116 0.000 3.093 218 V HA 0.804 4.924 4.120 -0.000 0.000 0.320 218 V C -0.011 176.140 176.094 0.096 0.000 1.093 218 V CA 0.143 62.519 62.300 0.127 0.000 1.016 218 V CB 1.608 33.551 31.823 0.200 0.000 1.096 218 V HN 0.985 nan 8.190 nan 0.000 0.452 219 S N 0.613 116.363 115.700 0.084 0.000 4.174 219 S HA 0.476 4.945 4.470 -0.000 0.000 0.210 219 S C 0.509 175.116 174.600 0.010 0.000 1.163 219 S CA 0.217 58.437 58.200 0.034 0.000 1.560 219 S CB 0.260 63.449 63.200 -0.018 0.000 1.473 219 S HN 1.980 nan 8.310 nan 0.000 0.742 220 S N 1.859 117.497 115.700 -0.105 0.000 2.601 220 S HA 0.290 4.760 4.470 -0.000 0.000 0.271 220 S C 0.755 175.043 174.600 -0.520 0.000 1.305 220 S CA 0.236 58.297 58.200 -0.233 0.000 1.022 220 S CB 0.626 63.707 63.200 -0.198 0.000 0.940 220 S HN 0.700 nan 8.310 nan 0.000 0.525 221 D N 2.264 122.113 120.400 -0.918 0.000 2.116 221 D HA -0.200 4.439 4.640 -0.000 0.000 0.193 221 D C 1.810 177.604 176.300 -0.844 0.000 0.998 221 D CA 1.617 54.662 54.000 -1.591 0.000 0.836 221 D CB -1.079 38.672 40.800 -1.748 0.000 0.951 221 D HN 0.389 nan 8.370 nan 0.000 0.449 222 V N -0.095 119.503 119.914 -0.527 0.000 2.343 222 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 222 V C 2.561 178.477 176.094 -0.296 0.000 1.051 222 V CA 2.337 64.433 62.300 -0.340 0.000 1.036 222 V CB -0.481 31.201 31.823 -0.235 0.000 0.654 222 V HN 0.140 nan 8.190 nan 0.000 0.451 223 Q N 0.040 119.669 119.800 -0.285 0.000 2.230 223 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 223 Q C 2.048 177.908 176.000 -0.233 0.000 0.963 223 Q CA 2.142 57.820 55.803 -0.209 0.000 0.866 223 Q CB -0.197 28.447 28.738 -0.158 0.000 0.931 223 Q HN 0.854 nan 8.270 nan 0.000 0.452 224 T N -3.733 110.617 114.554 -0.339 0.000 3.037 224 T HA 0.346 4.696 4.350 -0.000 0.000 0.251 224 T C 1.753 176.021 174.700 -0.720 0.000 1.079 224 T CA 0.331 62.173 62.100 -0.430 0.000 1.067 224 T CB -0.023 68.636 68.868 -0.349 0.000 0.948 224 T HN 0.191 nan 8.240 nan 0.000 0.496 225 A N 2.390 124.866 122.820 -0.574 0.000 1.902 225 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 225 A C 2.375 179.798 177.584 -0.268 0.000 1.181 225 A CA 1.698 53.469 52.037 -0.444 0.000 0.623 225 A CB -0.647 18.183 19.000 -0.284 0.000 0.818 225 A HN 0.481 nan 8.150 nan 0.000 0.443 226 K N -0.536 119.733 120.400 -0.219 0.000 2.097 226 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 226 K C 2.055 178.594 176.600 -0.102 0.000 1.050 226 K CA 1.545 57.754 56.287 -0.131 0.000 0.938 226 K CB -0.130 32.304 32.500 -0.110 0.000 0.718 226 K HN 0.636 nan 8.250 nan 0.000 0.442 227 E N -0.478 119.652 120.200 -0.117 0.000 2.107 227 E HA -0.142 4.207 4.350 -0.000 0.000 0.191 227 E C 1.820 178.471 176.600 0.084 0.000 0.982 227 E CA 0.616 57.001 56.400 -0.025 0.000 0.809 227 E CB 0.031 29.725 29.700 -0.010 0.000 0.756 227 E HN 0.180 nan 8.360 nan 0.000 0.459 228 F N 1.201 121.033 119.950 -0.198 0.000 2.065 228 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 228 F C 2.323 177.956 175.800 -0.279 0.000 1.112 228 F CA 0.791 58.603 58.000 -0.312 0.000 1.212 228 F CB -0.852 37.742 39.000 -0.677 0.000 0.975 228 F HN 0.106 nan 8.300 nan 0.000 0.476 229 I N -0.029 120.498 120.570 -0.072 0.000 2.208 229 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 229 I C 2.325 178.262 176.117 -0.301 0.000 1.097 229 I CA 1.304 62.451 61.300 -0.254 0.000 1.363 229 I CB -1.394 36.491 38.000 -0.191 0.000 1.051 229 I HN 0.077 nan 8.210 nan 0.000 0.413 230 K N 1.122 121.433 120.400 -0.147 0.000 2.097 230 K HA -0.075 4.244 4.320 -0.000 0.000 0.206 230 K C 2.037 178.573 176.600 -0.106 0.000 1.049 230 K CA 1.117 57.341 56.287 -0.106 0.000 0.933 230 K CB -0.281 32.197 32.500 -0.036 0.000 0.717 230 K HN 0.246 nan 8.250 nan 0.000 0.442 231 I N 0.151 120.671 120.570 -0.084 0.000 2.226 231 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 231 I C 2.007 177.998 176.117 -0.212 0.000 1.100 231 I CA 1.164 62.429 61.300 -0.058 0.000 1.374 231 I CB -0.216 37.807 38.000 0.040 0.000 1.057 231 I HN 0.132 nan 8.210 nan 0.000 0.413 232 I N 0.447 120.700 120.570 -0.528 0.000 2.163 232 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 232 I C 2.644 178.560 176.117 -0.334 0.000 1.085 232 I CA 1.643 62.436 61.300 -0.846 0.000 1.347 232 I CB -0.436 36.919 38.000 -1.076 0.000 1.044 232 I HN 0.313 nan 8.210 nan 0.000 0.408 233 E N 1.169 121.137 120.200 -0.388 0.000 2.058 233 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 233 E C 1.996 178.598 176.600 0.003 0.000 0.997 233 E CA 1.371 57.674 56.400 -0.162 0.000 0.801 233 E CB 0.010 29.621 29.700 -0.148 0.000 0.746 233 E HN 0.465 nan 8.360 nan 0.000 0.450 234 N N 0.063 118.766 118.700 0.005 0.000 2.084 234 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 234 N C 1.842 177.438 175.510 0.143 0.000 1.030 234 N CA 1.180 54.271 53.050 0.067 0.000 0.849 234 N CB -0.173 38.348 38.487 0.057 0.000 1.012 234 N HN 0.188 nan 8.380 nan 0.000 0.423 235 A N 1.447 124.389 122.820 0.203 0.000 1.933 235 A HA -0.141 4.178 4.320 -0.000 0.000 0.218 235 A C 2.028 179.845 177.584 0.389 0.000 1.175 235 A CA 1.314 53.543 52.037 0.321 0.000 0.628 235 A CB -0.343 18.981 19.000 0.540 0.000 0.814 235 A HN 0.330 nan 8.150 nan 0.000 0.444 236 E N -0.376 120.084 120.200 0.434 0.000 2.112 236 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 236 E C 1.673 178.513 176.600 0.401 0.000 0.979 236 E CA 0.675 57.416 56.400 0.567 0.000 0.814 236 E CB -0.131 29.959 29.700 0.651 0.000 0.762 236 E HN 0.516 nan 8.360 nan 0.000 0.460 237 N N 1.331 120.165 118.700 0.223 0.000 2.084 237 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 237 N C 1.596 177.200 175.510 0.158 0.000 1.030 237 N CA 1.026 54.155 53.050 0.132 0.000 0.849 237 N CB -0.195 38.334 38.487 0.071 0.000 1.012 237 N HN 0.236 nan 8.380 nan 0.000 0.423 238 E N -0.382 119.928 120.200 0.183 0.000 2.085 238 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 238 E C 1.708 178.446 176.600 0.230 0.000 0.994 238 E CA 0.929 57.434 56.400 0.175 0.000 0.801 238 E CB -0.171 29.627 29.700 0.163 0.000 0.743 238 E HN 0.361 nan 8.360 nan 0.000 0.453 239 Y N 1.613 122.012 120.300 0.165 0.000 2.114 239 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 239 Y C 2.326 178.343 175.900 0.195 0.000 1.143 239 Y CA 2.099 60.303 58.100 0.172 0.000 1.135 239 Y CB -0.506 38.085 38.460 0.219 0.000 0.980 239 Y HN -0.014 nan 8.280 nan 0.000 0.499 240 Q N -0.898 118.968 119.800 0.110 0.000 2.170 240 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 240 Q C 1.907 177.907 176.000 0.001 0.000 0.976 240 Q CA 2.158 57.964 55.803 0.005 0.000 0.858 240 Q CB -0.081 28.697 28.738 0.068 0.000 0.907 240 Q HN 0.516 nan 8.270 nan 0.000 0.433 241 T N 0.380 114.960 114.554 0.044 0.000 2.701 241 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 241 T C 1.806 176.530 174.700 0.040 0.000 1.040 241 T CA 1.212 63.336 62.100 0.040 0.000 1.147 241 T CB -0.460 68.440 68.868 0.053 0.000 0.865 241 T HN 0.469 nan 8.240 nan 0.000 0.426 242 A N 1.826 124.679 122.820 0.055 0.000 1.917 242 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 242 A C 2.256 179.857 177.584 0.027 0.000 1.182 242 A CA 1.316 53.386 52.037 0.054 0.000 0.633 242 A CB -0.826 18.232 19.000 0.097 0.000 0.819 242 A HN 0.402 nan 8.150 nan 0.000 0.448 243 I N -0.026 120.530 120.570 -0.024 0.000 2.127 243 I HA -0.200 3.969 4.170 -0.000 0.000 0.241 243 I C 2.626 178.832 176.117 0.149 0.000 1.075 243 I CA 1.986 63.288 61.300 0.003 0.000 1.334 243 I CB -1.495 36.460 38.000 -0.074 0.000 1.040 243 I HN 0.252 nan 8.210 nan 0.000 0.405 244 S N 0.134 115.897 115.700 0.106 0.000 2.383 244 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 244 S C 1.824 176.487 174.600 0.105 0.000 1.026 244 S CA 0.998 59.263 58.200 0.107 0.000 0.981 244 S CB -0.133 63.078 63.200 0.018 0.000 0.818 244 S HN 0.472 nan 8.310 nan 0.000 0.472 245 E N 1.239 121.481 120.200 0.070 0.000 2.072 245 E HA -0.108 4.241 4.350 -0.000 0.000 0.191 245 E C 1.738 178.373 176.600 0.059 0.000 0.985 245 E CA 0.950 57.383 56.400 0.055 0.000 0.801 245 E CB -0.160 29.564 29.700 0.040 0.000 0.750 245 E HN 0.333 nan 8.360 nan 0.000 0.452 246 N N 0.146 118.876 118.700 0.049 0.000 2.188 246 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 246 N C 1.495 177.001 175.510 -0.007 0.000 1.018 246 N CA 0.895 53.947 53.050 0.003 0.000 0.858 246 N CB -0.379 38.083 38.487 -0.042 0.000 0.989 246 N HN 0.209 nan 8.380 nan 0.000 0.426 247 Y N 1.249 121.535 120.300 -0.024 0.000 2.165 247 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 247 Y C 2.625 178.506 175.900 -0.031 0.000 1.155 247 Y CA 1.514 59.593 58.100 -0.036 0.000 1.164 247 Y CB -0.300 38.131 38.460 -0.048 0.000 0.978 247 Y HN 0.075 nan 8.280 nan 0.000 0.513 248 Q N -0.108 119.780 119.800 0.146 0.000 1.993 248 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 248 Q C 2.207 178.241 176.000 0.058 0.000 0.984 248 Q CA 2.797 58.647 55.803 0.078 0.000 0.837 248 Q CB -0.835 27.934 28.738 0.053 0.000 0.902 248 Q HN 0.412 nan 8.270 nan 0.000 0.423 249 T N 0.680 115.261 114.554 0.045 0.000 2.665 249 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 249 T C 1.866 176.590 174.700 0.039 0.000 1.035 249 T CA 1.887 64.007 62.100 0.034 0.000 1.151 249 T CB -0.318 68.563 68.868 0.021 0.000 0.862 249 T HN 0.282 nan 8.240 nan 0.000 0.438 250 M N 1.013 120.627 119.600 0.024 0.000 2.082 250 M HA -0.155 4.324 4.480 -0.000 0.000 0.258 250 M C 2.733 179.077 176.300 0.074 0.000 1.069 250 M CA 1.697 57.013 55.300 0.025 0.000 1.102 250 M CB -0.455 32.118 32.600 -0.045 0.000 1.336 250 M HN 0.315 nan 8.290 nan 0.000 0.404 251 S N 0.972 116.708 115.700 0.060 0.000 2.344 251 S HA -0.179 4.291 4.470 -0.000 0.000 0.217 251 S C 1.290 175.967 174.600 0.130 0.000 1.033 251 S CA 2.023 60.259 58.200 0.060 0.000 1.017 251 S CB -0.401 62.816 63.200 0.028 0.000 0.941 251 S HN 0.619 nan 8.310 nan 0.000 0.430 252 D N -0.634 119.820 120.400 0.091 0.000 2.339 252 D HA 0.172 4.812 4.640 -0.000 0.000 0.217 252 D C 1.222 177.567 176.300 0.074 0.000 1.050 252 D CA 0.438 54.489 54.000 0.086 0.000 0.856 252 D CB 0.009 40.842 40.800 0.055 0.000 0.922 252 D HN 0.398 nan 8.370 nan 0.000 0.518 253 T N -1.006 113.594 114.554 0.078 0.000 3.397 253 T HA 0.003 4.353 4.350 -0.000 0.000 0.233 253 T C 1.838 176.575 174.700 0.063 0.000 0.969 253 T CA 1.241 63.375 62.100 0.056 0.000 1.316 253 T CB -0.313 68.579 68.868 0.039 0.000 1.175 253 T HN 0.278 nan 8.240 nan 0.000 0.381 254 T N 0.876 115.475 114.554 0.074 0.000 2.951 254 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 254 T C 1.712 176.475 174.700 0.106 0.000 1.073 254 T CA 0.626 62.767 62.100 0.068 0.000 1.134 254 T CB -0.553 68.349 68.868 0.056 0.000 0.884 254 T HN 0.192 nan 8.240 nan 0.000 0.479 255 F N 2.483 122.433 119.950 -0.001 0.000 2.128 255 F HA 0.172 4.699 4.527 -0.000 0.000 0.295 255 F C 2.376 178.177 175.800 0.002 0.000 1.100 255 F CA 1.034 59.035 58.000 0.002 0.000 1.260 255 F CB -0.290 38.713 39.000 0.005 0.000 1.009 255 F HN -0.067 nan 8.300 nan 0.000 0.476 256 K N 0.572 120.968 120.400 -0.007 0.000 2.160 256 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 256 K C 1.798 178.321 176.600 -0.129 0.000 1.047 256 K CA 1.335 57.566 56.287 -0.094 0.000 0.930 256 K CB -0.439 32.069 32.500 0.015 0.000 0.720 256 K HN 0.365 nan 8.250 nan 0.000 0.450 257 A N 0.387 123.156 122.820 -0.084 0.000 2.251 257 A HA 0.109 4.428 4.320 -0.000 0.000 0.209 257 A C 1.834 179.362 177.584 -0.093 0.000 1.187 257 A CA 0.169 52.165 52.037 -0.068 0.000 0.823 257 A CB 0.011 18.994 19.000 -0.027 0.000 0.846 257 A HN 0.212 nan 8.150 nan 0.000 0.486 258 L N -1.507 119.621 121.223 -0.159 0.000 2.194 258 L HA 0.225 4.564 4.340 -0.000 0.000 0.197 258 L C 1.424 178.192 176.870 -0.171 0.000 1.106 258 L CA 0.428 55.178 54.840 -0.150 0.000 0.785 258 L CB -0.017 41.950 42.059 -0.152 0.000 0.960 258 L HN 0.281 nan 8.230 nan 0.000 0.465 259 R N 0.317 120.651 120.500 -0.277 0.000 2.534 259 R HA 0.376 4.716 4.340 -0.000 0.000 0.301 259 R C -0.591 175.576 176.300 -0.221 0.000 0.961 259 R CA -0.644 55.331 56.100 -0.209 0.000 0.871 259 R CB 1.532 31.722 30.300 -0.183 0.000 1.170 259 R HN 0.101 nan 8.270 nan 0.000 0.446 260 R N 1.675 122.094 120.500 -0.134 0.000 2.827 260 R HA -0.069 4.271 4.340 -0.000 0.000 0.269 260 R C 1.032 177.280 176.300 -0.088 0.000 1.048 260 R CA 0.144 56.182 56.100 -0.103 0.000 1.173 260 R CB 0.526 30.785 30.300 -0.069 0.000 1.070 260 R HN 0.665 nan 8.270 nan 0.000 0.498 261 Q N 0.477 120.243 119.800 -0.056 0.000 2.163 261 Q HA 0.078 4.417 4.340 -0.000 0.000 0.198 261 Q C -0.194 175.798 176.000 -0.014 0.000 0.954 261 Q CA 0.967 56.756 55.803 -0.023 0.000 0.851 261 Q CB 0.432 29.170 28.738 -0.000 0.000 0.928 261 Q HN 0.434 nan 8.270 nan 0.000 0.459 262 L N 0.256 121.466 121.223 -0.020 0.000 2.415 262 L HA 0.514 4.854 4.340 -0.000 0.000 0.256 262 L C -2.415 174.435 176.870 -0.033 0.000 1.010 262 L CA -2.576 52.252 54.840 -0.020 0.000 0.826 262 L CB 2.187 44.239 42.059 -0.012 0.000 1.405 262 L HN -0.015 nan 8.230 nan 0.000 0.410 263 P HA 0.017 nan 4.420 nan 0.000 0.273 263 P C 0.620 177.895 177.300 -0.043 0.000 1.250 263 P CA -0.348 62.721 63.100 -0.051 0.000 0.793 263 P CB 0.728 32.385 31.700 -0.071 0.000 1.011 264 V N 0.645 120.533 119.914 -0.044 0.000 3.026 264 V HA -0.160 3.959 4.120 -0.000 0.000 0.265 264 V C 1.581 177.655 176.094 -0.033 0.000 1.121 264 V CA 2.629 64.908 62.300 -0.035 0.000 1.142 264 V CB -1.570 30.232 31.823 -0.034 0.000 0.730 264 V HN 0.800 nan 8.190 nan 0.000 0.503 265 T N -2.758 111.773 114.554 -0.038 0.000 3.219 265 T HA 0.093 4.442 4.350 -0.000 0.000 0.249 265 T C 1.156 175.839 174.700 -0.028 0.000 1.099 265 T CA 0.188 62.268 62.100 -0.035 0.000 0.988 265 T CB -0.515 68.326 68.868 -0.044 0.000 0.999 265 T HN 0.598 nan 8.240 nan 0.000 0.550 266 R N -0.465 120.020 120.500 -0.025 0.000 3.913 266 R HA -0.159 4.181 4.340 -0.000 0.000 0.308 266 R C 0.108 176.399 176.300 -0.015 0.000 1.225 266 R CA 1.294 57.384 56.100 -0.017 0.000 0.869 266 R CB -2.413 27.880 30.300 -0.013 0.000 1.266 266 R HN 0.581 nan 8.270 nan 0.000 0.534 267 T N -0.933 113.608 114.554 -0.021 0.000 2.900 267 T HA 0.446 4.796 4.350 -0.000 0.000 0.303 267 T C -0.582 174.103 174.700 -0.024 0.000 1.142 267 T CA -0.917 61.173 62.100 -0.017 0.000 1.007 267 T CB 1.480 70.339 68.868 -0.015 0.000 1.156 267 T HN 0.127 nan 8.240 nan 0.000 0.490 268 K N 1.730 122.126 120.400 -0.008 0.000 2.339 268 K HA 0.245 4.565 4.320 -0.000 0.000 0.260 268 K C 0.175 176.745 176.600 -0.051 0.000 0.989 268 K CA 0.090 56.375 56.287 -0.004 0.000 0.888 268 K CB 0.198 32.723 32.500 0.042 0.000 0.983 268 K HN 0.465 nan 8.250 nan 0.000 0.515 269 I N 1.574 122.084 120.570 -0.100 0.000 2.496 269 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 269 I C 0.392 176.343 176.117 -0.278 0.000 1.080 269 I CA -0.022 61.094 61.300 -0.307 0.000 1.404 269 I CB 0.622 38.227 38.000 -0.659 0.000 1.403 269 I HN 0.529 nan 8.210 nan 0.000 0.539 270 D N 6.067 126.322 120.400 -0.241 0.000 2.365 270 D HA 0.021 4.660 4.640 -0.000 0.000 0.237 270 D C 0.349 176.553 176.300 -0.159 0.000 1.190 270 D CA -0.158 53.774 54.000 -0.113 0.000 0.867 270 D CB 0.590 41.352 40.800 -0.064 0.000 1.050 270 D HN 0.397 nan 8.370 nan 0.000 0.491 271 W N 3.045 124.345 121.300 -0.001 0.000 2.584 271 W HA 0.012 4.671 4.660 -0.000 0.000 0.264 271 W C 1.997 178.515 176.519 -0.001 0.000 1.264 271 W CA -0.312 57.032 57.345 -0.001 0.000 1.306 271 W CB 0.039 29.499 29.460 -0.000 0.000 1.110 271 W HN 0.407 nan 8.180 nan 0.000 0.606 272 N N 0.789 119.594 118.700 0.175 0.000 2.120 272 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 272 N C 1.467 177.013 175.510 0.059 0.000 1.024 272 N CA 1.389 54.501 53.050 0.104 0.000 0.852 272 N CB -0.461 38.068 38.487 0.071 0.000 1.003 272 N HN 0.288 nan 8.380 nan 0.000 0.424 273 K N 0.933 121.344 120.400 0.020 0.000 2.057 273 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 273 K C 2.152 178.743 176.600 -0.015 0.000 1.049 273 K CA 0.745 57.024 56.287 -0.013 0.000 0.931 273 K CB -0.141 32.331 32.500 -0.047 0.000 0.714 273 K HN 0.159 nan 8.250 nan 0.000 0.440 274 I N 1.069 121.622 120.570 -0.028 0.000 2.286 274 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 274 I C 1.876 178.026 176.117 0.054 0.000 1.115 274 I CA 1.248 62.535 61.300 -0.020 0.000 1.392 274 I CB -0.050 37.902 38.000 -0.080 0.000 1.065 274 I HN 0.141 nan 8.210 nan 0.000 0.418 275 L N -0.231 121.047 121.223 0.092 0.000 2.591 275 L HA 0.062 4.402 4.340 -0.000 0.000 0.228 275 L C 0.694 177.594 176.870 0.051 0.000 1.133 275 L CA -0.085 54.808 54.840 0.088 0.000 0.880 275 L CB -0.241 41.884 42.059 0.109 0.000 1.033 275 L HN 0.256 nan 8.230 nan 0.000 0.450 276 S N 0.000 115.721 115.700 0.035 0.000 2.498 276 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 276 S CA 0.000 58.213 58.200 0.022 0.000 1.107 276 S CB 0.000 63.213 63.200 0.022 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517