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 3d2b_1_B DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASSNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.332 175.328 0.006 0.000 0.993 3 H CA 0.000 55.968 56.048 -0.134 0.000 1.023 3 H CB 0.000 29.517 29.762 -0.409 0.000 1.292 4 N N 2.747 121.570 118.700 0.205 0.000 2.444 4 N HA 0.132 4.875 4.740 0.004 0.000 0.255 4 N C -2.384 173.245 175.510 0.197 0.000 1.255 4 N CA -1.382 51.758 53.050 0.150 0.000 0.933 4 N CB 0.488 39.044 38.487 0.115 0.000 1.143 4 N HN 0.303 nan 8.380 nan 0.000 0.453 5 P HA 0.075 nan 4.420 nan 0.000 0.269 5 P C -0.616 176.799 177.300 0.191 0.000 1.215 5 P CA -0.069 63.160 63.100 0.214 0.000 0.780 5 P CB 0.662 32.466 31.700 0.174 0.000 0.898 6 V N 3.194 123.238 119.914 0.216 0.000 2.459 6 V HA 0.286 4.409 4.120 0.004 0.000 0.295 6 V C 0.003 176.175 176.094 0.130 0.000 1.029 6 V CA -0.590 61.778 62.300 0.114 0.000 0.874 6 V CB 2.023 33.851 31.823 0.009 0.000 0.985 6 V HN 0.193 nan 8.190 nan 0.000 0.438 7 V N 6.261 126.213 119.914 0.063 0.000 2.384 7 V HA 0.478 4.600 4.120 0.004 0.000 0.287 7 V C -0.014 176.005 176.094 -0.125 0.000 1.020 7 V CA -0.335 62.010 62.300 0.073 0.000 0.850 7 V CB 1.513 33.404 31.823 0.114 0.000 0.987 7 V HN 0.832 nan 8.190 nan 0.000 0.436 8 M N 5.172 124.592 119.600 -0.299 0.000 2.238 8 M HA 0.557 5.040 4.480 0.004 0.000 0.350 8 M C -0.967 174.918 176.300 -0.693 0.000 1.138 8 M CA -0.626 54.202 55.300 -0.787 0.000 1.040 8 M CB 1.963 33.725 32.600 -1.397 0.000 1.639 8 M HN 0.343 nan 8.290 nan 0.000 0.451 9 V N 2.851 122.480 119.914 -0.475 0.000 2.378 9 V HA 0.277 4.399 4.120 0.004 0.000 0.288 9 V C -0.276 176.001 176.094 0.305 0.000 1.016 9 V CA -0.901 61.328 62.300 -0.120 0.000 0.840 9 V CB 0.586 32.409 31.823 0.001 0.000 0.994 9 V HN 0.908 nan 8.190 nan 0.000 0.431 10 H N 2.734 122.031 119.070 0.378 0.000 2.597 10 H HA 0.770 5.329 4.556 0.004 0.000 0.370 10 H C 0.526 176.033 175.328 0.298 0.000 1.281 10 H CA 0.168 56.444 56.048 0.380 0.000 1.422 10 H CB 0.787 30.673 29.762 0.206 0.000 1.524 10 H HN 0.647 nan 8.280 nan 0.000 0.607 11 G N -0.160 108.928 108.800 0.480 0.000 2.583 11 G HA2 0.379 4.342 3.960 0.004 0.000 0.280 11 G HA3 0.379 4.342 3.960 0.004 0.000 0.280 11 G C -0.295 174.797 174.900 0.321 0.000 1.376 11 G CA -1.191 44.085 45.100 0.294 0.000 1.043 11 G HN 0.732 nan 8.290 nan 0.000 0.538 12 I N 1.218 121.874 120.570 0.142 0.000 2.662 12 I HA 0.194 4.367 4.170 0.004 0.000 0.285 12 I C 1.572 177.744 176.117 0.091 0.000 1.161 12 I CA 1.689 63.040 61.300 0.086 0.000 1.415 12 I CB 0.454 38.458 38.000 0.007 0.000 1.385 12 I HN 0.895 nan 8.210 nan 0.000 0.552 13 G N 4.199 113.043 108.800 0.074 0.000 2.184 13 G HA2 -0.210 3.753 3.960 0.004 0.000 0.264 13 G HA3 -0.210 3.753 3.960 0.004 0.000 0.264 13 G C 0.546 175.429 174.900 -0.029 0.000 0.975 13 G CA 0.054 45.170 45.100 0.026 0.000 0.642 13 G HN 0.962 nan 8.290 nan 0.000 0.536 14 G N -0.725 108.047 108.800 -0.047 0.000 2.525 14 G HA2 0.907 4.870 3.960 0.004 0.000 0.287 14 G HA3 0.907 4.870 3.960 0.004 0.000 0.287 14 G C 0.034 174.494 174.900 -0.734 0.000 1.350 14 G CA 0.556 45.516 45.100 -0.232 0.000 1.039 14 G HN 1.736 nan 8.290 nan 0.000 0.513 15 A N -2.061 120.364 122.820 -0.657 0.000 2.610 15 A HA 0.603 4.926 4.320 0.004 0.000 0.291 15 A C 1.031 178.535 177.584 -0.133 0.000 1.086 15 A CA 0.563 52.281 52.037 -0.532 0.000 0.677 15 A CB 0.599 19.458 19.000 -0.235 0.000 1.278 15 A HN 1.560 nan 8.150 nan 0.000 0.414 16 S N 0.243 115.959 115.700 0.027 0.000 2.419 16 S HA -0.191 4.281 4.470 0.004 0.000 0.235 16 S C 1.816 176.503 174.600 0.144 0.000 1.019 16 S CA 2.117 60.413 58.200 0.161 0.000 0.982 16 S CB -0.838 62.407 63.200 0.075 0.000 0.789 16 S HN 1.962 nan 8.310 nan 0.000 0.490 17 S N 2.753 118.479 115.700 0.043 0.000 2.442 17 S HA -0.098 4.375 4.470 0.004 0.000 0.236 17 S C 1.541 176.154 174.600 0.022 0.000 1.007 17 S CA 0.961 59.182 58.200 0.035 0.000 0.965 17 S CB -0.770 62.432 63.200 0.004 0.000 0.773 17 S HN 0.507 nan 8.310 nan 0.000 0.504 18 N N 1.082 119.734 118.700 -0.080 0.000 2.443 18 N HA 0.046 4.789 4.740 0.004 0.000 0.184 18 N C 0.336 175.565 175.510 -0.469 0.000 1.037 18 N CA 0.851 53.730 53.050 -0.286 0.000 0.896 18 N CB -0.513 37.654 38.487 -0.534 0.000 0.959 18 N HN 0.563 nan 8.380 nan 0.000 0.442 19 F N -0.113 119.823 119.950 -0.024 0.000 2.664 19 F HA 0.387 4.917 4.527 0.004 0.000 0.303 19 F C 1.849 177.649 175.800 0.001 0.000 1.092 19 F CA -0.535 57.441 58.000 -0.041 0.000 1.305 19 F CB -0.183 38.790 39.000 -0.045 0.000 1.054 19 F HN -0.081 nan 8.300 nan 0.000 0.565 20 A N 0.463 123.380 122.820 0.161 0.000 1.940 20 A HA -0.084 4.238 4.320 0.004 0.000 0.219 20 A C 2.565 180.218 177.584 0.115 0.000 1.176 20 A CA 1.967 54.076 52.037 0.120 0.000 0.631 20 A CB -1.278 17.778 19.000 0.093 0.000 0.814 20 A HN 0.417 nan 8.150 nan 0.000 0.446 21 G N -0.096 108.824 108.800 0.200 0.000 2.394 21 G HA2 -0.130 3.833 3.960 0.004 0.000 0.214 21 G HA3 -0.130 3.833 3.960 0.004 0.000 0.214 21 G C 1.527 176.401 174.900 -0.044 0.000 1.176 21 G CA 0.992 46.221 45.100 0.214 0.000 0.786 21 G HN 0.462 nan 8.290 nan 0.000 0.533 22 I N 0.459 121.031 120.570 0.004 0.000 2.208 22 I HA -0.187 3.986 4.170 0.004 0.000 0.245 22 I C 2.836 178.879 176.117 -0.123 0.000 1.097 22 I CA 1.251 62.480 61.300 -0.119 0.000 1.363 22 I CB -0.147 37.919 38.000 0.109 0.000 1.051 22 I HN 0.122 nan 8.210 nan 0.000 0.413 23 K N 0.080 120.459 120.400 -0.035 0.000 2.026 23 K HA -0.184 4.139 4.320 0.004 0.000 0.208 23 K C 2.376 178.931 176.600 -0.075 0.000 1.048 23 K CA 1.733 57.986 56.287 -0.056 0.000 0.929 23 K CB -0.313 32.182 32.500 -0.008 0.000 0.713 23 K HN 0.157 nan 8.250 nan 0.000 0.439 24 S N 0.316 115.982 115.700 -0.057 0.000 2.370 24 S HA -0.208 4.264 4.470 0.004 0.000 0.226 24 S C 1.923 176.467 174.600 -0.093 0.000 1.033 24 S CA 1.188 59.358 58.200 -0.051 0.000 1.011 24 S CB -0.338 62.852 63.200 -0.015 0.000 0.852 24 S HN 0.397 nan 8.310 nan 0.000 0.457 25 Y N 1.934 122.042 120.300 -0.320 0.000 2.114 25 Y HA -0.049 4.503 4.550 0.004 0.000 0.284 25 Y C 1.923 177.692 175.900 -0.219 0.000 1.143 25 Y CA 1.778 59.654 58.100 -0.373 0.000 1.135 25 Y CB -0.602 37.337 38.460 -0.868 0.000 0.980 25 Y HN 0.239 nan 8.280 nan 0.000 0.499 26 L N -0.919 120.082 121.223 -0.369 0.000 2.042 26 L HA -0.247 4.096 4.340 0.004 0.000 0.210 26 L C 2.397 179.230 176.870 -0.062 0.000 1.076 26 L CA 1.286 55.888 54.840 -0.396 0.000 0.749 26 L CB -0.851 40.882 42.059 -0.544 0.000 0.893 26 L HN 0.157 nan 8.230 nan 0.000 0.432 27 V N -0.032 119.852 119.914 -0.050 0.000 2.392 27 V HA -0.287 3.835 4.120 0.004 0.000 0.249 27 V C 2.674 178.762 176.094 -0.011 0.000 1.059 27 V CA 2.073 64.389 62.300 0.026 0.000 1.051 27 V CB -0.599 31.223 31.823 -0.002 0.000 0.658 27 V HN 0.666 nan 8.190 nan 0.000 0.455 28 S N -0.642 114.997 115.700 -0.102 0.000 2.474 28 S HA -0.166 4.307 4.470 0.004 0.000 0.235 28 S C 1.626 176.161 174.600 -0.108 0.000 0.997 28 S CA 0.826 58.965 58.200 -0.102 0.000 0.949 28 S CB -0.221 62.907 63.200 -0.120 0.000 0.766 28 S HN 0.602 nan 8.310 nan 0.000 0.517 29 Q N 0.348 120.071 119.800 -0.128 0.000 2.280 29 Q HA 0.341 4.683 4.340 0.004 0.000 0.201 29 Q C 1.324 177.409 176.000 0.141 0.000 0.890 29 Q CA 0.645 56.441 55.803 -0.012 0.000 0.947 29 Q CB 0.576 29.273 28.738 -0.068 0.000 1.081 29 Q HN 0.777 nan 8.270 nan 0.000 0.502 30 G N -0.742 108.131 108.800 0.121 0.000 2.211 30 G HA2 -0.162 3.800 3.960 0.004 0.000 0.201 30 G HA3 -0.162 3.800 3.960 0.004 0.000 0.201 30 G C -0.223 174.721 174.900 0.074 0.000 0.997 30 G CA -0.630 44.499 45.100 0.049 0.000 0.652 30 G HN 0.190 nan 8.290 nan 0.000 0.500 31 W N 1.886 123.213 121.300 0.044 0.000 2.190 31 W HA 0.569 5.231 4.660 0.003 0.000 0.330 31 W C 0.332 176.863 176.519 0.020 0.000 1.299 31 W CA 0.304 57.694 57.345 0.075 0.000 1.215 31 W CB 1.121 30.545 29.460 -0.060 0.000 1.147 31 W HN 0.105 nan 8.180 nan 0.000 0.563 32 S N 2.669 118.486 115.700 0.196 0.000 2.474 32 S HA 0.038 4.510 4.470 0.004 0.000 0.276 32 S C 1.134 175.781 174.600 0.078 0.000 1.227 32 S CA -0.625 57.631 58.200 0.094 0.000 1.050 32 S CB 1.489 64.720 63.200 0.051 0.000 0.939 32 S HN 0.390 nan 8.310 nan 0.000 0.490 33 R N 3.257 123.776 120.500 0.031 0.000 2.119 33 R HA -0.168 4.174 4.340 0.004 0.000 0.246 33 R C 1.254 177.506 176.300 -0.080 0.000 1.146 33 R CA 2.297 58.388 56.100 -0.015 0.000 0.962 33 R CB -0.569 29.718 30.300 -0.022 0.000 0.863 33 R HN 0.758 nan 8.270 nan 0.000 0.442 34 D N -0.763 119.591 120.400 -0.077 0.000 2.363 34 D HA -0.073 4.569 4.640 0.004 0.000 0.226 34 D C 0.312 176.491 176.300 -0.203 0.000 1.020 34 D CA 0.502 54.413 54.000 -0.148 0.000 0.892 34 D CB 0.087 40.843 40.800 -0.073 0.000 0.900 34 D HN 0.119 nan 8.370 nan 0.000 0.531 35 K N 0.160 120.504 120.400 -0.093 0.000 2.414 35 K HA 0.286 4.608 4.320 0.004 0.000 0.204 35 K C -0.016 176.621 176.600 0.062 0.000 1.026 35 K CA -0.230 56.090 56.287 0.056 0.000 1.108 35 K CB 1.241 33.833 32.500 0.153 0.000 0.855 35 K HN 0.246 nan 8.250 nan 0.000 0.517 36 L N 1.342 122.466 121.223 -0.165 0.000 2.305 36 L HA 0.431 4.774 4.340 0.004 0.000 0.284 36 L C -0.932 175.797 176.870 -0.234 0.000 1.013 36 L CA -0.984 53.810 54.840 -0.077 0.000 0.819 36 L CB 0.761 42.782 42.059 -0.064 0.000 1.227 36 L HN -0.050 nan 8.230 nan 0.000 0.417 37 Y N 1.583 121.908 120.300 0.042 0.000 2.524 37 Y HA 0.763 5.316 4.550 0.004 0.000 0.344 37 Y C 0.093 176.038 175.900 0.076 0.000 1.012 37 Y CA -0.948 57.228 58.100 0.127 0.000 1.068 37 Y CB 2.295 40.883 38.460 0.213 0.000 1.249 37 Y HN 0.537 nan 8.280 nan 0.000 0.468 38 A N 1.793 124.748 122.820 0.226 0.000 2.375 38 A HA 0.634 4.957 4.320 0.004 0.000 0.295 38 A C -1.312 176.078 177.584 -0.324 0.000 1.066 38 A CA -0.712 51.284 52.037 -0.068 0.000 0.722 38 A CB 1.082 20.090 19.000 0.012 0.000 1.206 38 A HN 0.631 nan 8.150 nan 0.000 0.435 39 V N 1.747 121.187 119.914 -0.790 0.000 3.083 39 V HA 0.443 4.565 4.120 0.004 0.000 0.306 39 V C -0.693 174.989 176.094 -0.687 0.000 1.077 39 V CA -0.204 61.332 62.300 -1.274 0.000 1.073 39 V CB 1.475 32.368 31.823 -1.550 0.000 1.081 39 V HN 0.858 nan 8.190 nan 0.000 0.474 40 D N 2.939 122.987 120.400 -0.588 0.000 2.696 40 D HA 0.331 4.974 4.640 0.004 0.000 0.251 40 D C -1.294 174.900 176.300 -0.177 0.000 1.188 40 D CA -0.007 53.878 54.000 -0.191 0.000 0.876 40 D CB 1.543 42.322 40.800 -0.035 0.000 1.334 40 D HN 0.308 nan 8.370 nan 0.000 0.540 41 F N 2.146 122.207 119.950 0.187 0.000 2.399 41 F HA 0.244 4.774 4.527 0.004 0.000 0.334 41 F C 1.666 177.474 175.800 0.012 0.000 1.097 41 F CA -1.068 56.889 58.000 -0.072 0.000 1.076 41 F CB 0.734 39.574 39.000 -0.267 0.000 1.162 41 F HN 0.476 nan 8.300 nan 0.000 0.495 42 W N 0.019 121.468 121.300 0.250 0.000 2.576 42 W HA 0.046 4.709 4.660 0.005 0.000 0.270 42 W C -0.023 176.563 176.519 0.111 0.000 1.255 42 W CA 0.104 57.534 57.345 0.142 0.000 1.314 42 W CB -0.533 28.986 29.460 0.099 0.000 1.101 42 W HN 0.379 nan 8.180 nan 0.000 0.595 43 D N 2.841 122.874 120.400 -0.611 0.000 2.342 43 D HA 0.009 4.652 4.640 0.004 0.000 0.260 43 D C 1.232 177.429 176.300 -0.172 0.000 1.278 43 D CA 0.307 53.985 54.000 -0.536 0.000 0.910 43 D CB 0.990 41.149 40.800 -1.069 0.000 1.079 43 D HN -0.263 nan 8.370 nan 0.000 0.496 44 K N 1.891 122.289 120.400 -0.003 0.000 2.515 44 K HA -0.056 4.266 4.320 0.004 0.000 0.196 44 K C 1.497 178.078 176.600 -0.032 0.000 1.038 44 K CA 0.762 57.059 56.287 0.016 0.000 0.967 44 K CB -0.246 32.285 32.500 0.053 0.000 0.780 44 K HN 0.574 nan 8.250 nan 0.000 0.483 45 T N -3.731 110.767 114.554 -0.093 0.000 3.069 45 T HA 0.170 4.523 4.350 0.004 0.000 0.252 45 T C 1.210 175.789 174.700 -0.201 0.000 1.053 45 T CA 0.403 62.433 62.100 -0.116 0.000 0.964 45 T CB 0.192 69.000 68.868 -0.100 0.000 1.005 45 T HN 0.210 nan 8.240 nan 0.000 0.532 46 G N 2.950 111.586 108.800 -0.274 0.000 2.379 46 G HA2 -0.270 3.692 3.960 0.004 0.000 0.297 46 G HA3 -0.270 3.692 3.960 0.004 0.000 0.297 46 G C 0.250 174.860 174.900 -0.484 0.000 1.004 46 G CA 0.601 45.473 45.100 -0.379 0.000 0.921 46 G HN 1.178 nan 8.290 nan 0.000 0.511 47 T N -2.642 111.550 114.554 -0.604 0.000 2.860 47 T HA 0.334 4.687 4.350 0.004 0.000 0.299 47 T C 1.531 175.731 174.700 -0.833 0.000 1.045 47 T CA 0.169 61.810 62.100 -0.765 0.000 1.071 47 T CB 1.019 69.117 68.868 -1.282 0.000 0.985 47 T HN 0.078 nan 8.240 nan 0.000 0.537 48 N N 0.818 119.038 118.700 -0.799 0.000 2.188 48 N HA -0.069 4.673 4.740 0.004 0.000 0.184 48 N C 1.720 176.697 175.510 -0.888 0.000 1.018 48 N CA 1.566 54.078 53.050 -0.897 0.000 0.858 48 N CB -0.643 37.117 38.487 -1.212 0.000 0.989 48 N HN 0.926 nan 8.380 nan 0.000 0.426 49 Y N 0.136 120.091 120.300 -0.575 0.000 2.421 49 Y HA 0.152 4.705 4.550 0.005 0.000 0.292 49 Y C 1.626 177.437 175.900 -0.149 0.000 1.136 49 Y CA 0.615 58.549 58.100 -0.277 0.000 1.255 49 Y CB -0.609 37.762 38.460 -0.149 0.000 0.991 49 Y HN -0.070 nan 8.280 nan 0.000 0.552 50 N N 0.704 119.161 118.700 -0.406 0.000 2.349 50 N HA -0.054 4.688 4.740 0.004 0.000 0.180 50 N C 1.156 176.426 175.510 -0.401 0.000 1.024 50 N CA 1.149 54.033 53.050 -0.277 0.000 0.869 50 N CB -0.478 37.678 38.487 -0.551 0.000 1.022 50 N HN 0.567 nan 8.380 nan 0.000 0.433 51 N N 0.408 118.702 118.700 -0.678 0.000 2.300 51 N HA -0.032 4.711 4.740 0.004 0.000 0.179 51 N C 1.812 177.073 175.510 -0.416 0.000 1.016 51 N CA 0.614 53.120 53.050 -0.906 0.000 0.876 51 N CB 0.044 37.542 38.487 -1.649 0.000 0.979 51 N HN 0.171 nan 8.380 nan 0.000 0.432 52 G N 2.531 111.203 108.800 -0.212 0.000 2.514 52 G HA2 -0.210 3.752 3.960 0.004 0.000 0.217 52 G HA3 -0.210 3.752 3.960 0.004 0.000 0.217 52 G C -0.822 174.174 174.900 0.160 0.000 1.198 52 G CA 0.820 45.999 45.100 0.131 0.000 0.780 52 G HN 0.283 nan 8.290 nan 0.000 0.565 53 P HA -0.023 nan 4.420 nan 0.000 0.216 53 P C 2.113 179.507 177.300 0.157 0.000 1.150 53 P CA 0.773 63.979 63.100 0.177 0.000 0.837 53 P CB -0.059 31.756 31.700 0.190 0.000 0.786 54 V N -0.468 119.547 119.914 0.167 0.000 2.307 54 V HA -0.209 3.914 4.120 0.004 0.000 0.245 54 V C 2.347 178.560 176.094 0.198 0.000 1.045 54 V CA 1.533 63.973 62.300 0.234 0.000 1.024 54 V CB -1.229 30.797 31.823 0.338 0.000 0.651 54 V HN 0.066 nan 8.190 nan 0.000 0.449 55 L N 0.242 121.572 121.223 0.178 0.000 2.046 55 L HA -0.129 4.213 4.340 0.004 0.000 0.208 55 L C 2.649 179.371 176.870 -0.245 0.000 1.077 55 L CA 2.383 57.219 54.840 -0.006 0.000 0.747 55 L CB -0.898 41.124 42.059 -0.061 0.000 0.896 55 L HN 0.350 nan 8.230 nan 0.000 0.432 56 S N -0.537 115.010 115.700 -0.257 0.000 2.353 56 S HA -0.245 4.228 4.470 0.004 0.000 0.222 56 S C 2.202 176.804 174.600 0.003 0.000 1.035 56 S CA 1.604 59.709 58.200 -0.160 0.000 1.025 56 S CB -0.248 63.050 63.200 0.164 0.000 0.902 56 S HN 0.564 nan 8.310 nan 0.000 0.440 57 R N -0.956 119.586 120.500 0.070 0.000 2.092 57 R HA -0.027 4.316 4.340 0.004 0.000 0.231 57 R C 2.137 178.475 176.300 0.064 0.000 1.119 57 R CA 1.526 57.674 56.100 0.081 0.000 0.970 57 R CB -0.563 29.805 30.300 0.114 0.000 0.864 57 R HN 0.519 nan 8.270 nan 0.000 0.440 58 F N 1.153 121.063 119.950 -0.067 0.000 2.102 58 F HA -0.201 4.329 4.527 0.004 0.000 0.298 58 F C 2.140 177.852 175.800 -0.146 0.000 1.105 58 F CA 1.268 59.207 58.000 -0.101 0.000 1.239 58 F CB -0.255 38.673 39.000 -0.120 0.000 0.991 58 F HN -0.292 nan 8.300 nan 0.000 0.474 59 V N 0.114 120.005 119.914 -0.038 0.000 2.343 59 V HA -0.327 3.796 4.120 0.004 0.000 0.247 59 V C 2.338 178.354 176.094 -0.129 0.000 1.051 59 V CA 2.133 64.371 62.300 -0.104 0.000 1.036 59 V CB -0.805 31.000 31.823 -0.031 0.000 0.654 59 V HN 0.349 nan 8.190 nan 0.000 0.451 60 Q N 0.819 120.581 119.800 -0.063 0.000 2.084 60 Q HA -0.228 4.114 4.340 0.004 0.000 0.202 60 Q C 2.237 178.163 176.000 -0.123 0.000 0.978 60 Q CA 2.163 57.936 55.803 -0.049 0.000 0.844 60 Q CB -0.487 28.252 28.738 0.003 0.000 0.898 60 Q HN 0.658 nan 8.270 nan 0.000 0.426 61 K N -0.804 119.483 120.400 -0.190 0.000 2.057 61 K HA -0.108 4.215 4.320 0.004 0.000 0.207 61 K C 1.796 178.190 176.600 -0.344 0.000 1.049 61 K CA 1.538 57.681 56.287 -0.241 0.000 0.931 61 K CB -0.113 32.216 32.500 -0.285 0.000 0.714 61 K HN 0.171 nan 8.250 nan 0.000 0.440 62 V N 2.031 121.630 119.914 -0.524 0.000 2.343 62 V HA -0.242 3.881 4.120 0.004 0.000 0.247 62 V C 2.417 178.304 176.094 -0.345 0.000 1.051 62 V CA 1.549 63.455 62.300 -0.657 0.000 1.036 62 V CB -0.354 30.958 31.823 -0.851 0.000 0.654 62 V HN 0.313 nan 8.190 nan 0.000 0.451 63 L N -0.314 120.778 121.223 -0.219 0.000 2.046 63 L HA -0.179 4.163 4.340 0.004 0.000 0.208 63 L C 2.376 179.192 176.870 -0.090 0.000 1.077 63 L CA 1.595 56.367 54.840 -0.114 0.000 0.747 63 L CB -0.750 41.270 42.059 -0.063 0.000 0.896 63 L HN 0.319 nan 8.230 nan 0.000 0.432 64 D N -0.274 120.067 120.400 -0.098 0.000 2.117 64 D HA -0.217 4.426 4.640 0.004 0.000 0.197 64 D C 2.063 178.326 176.300 -0.062 0.000 0.987 64 D CA 1.161 55.121 54.000 -0.067 0.000 0.829 64 D CB 0.011 40.774 40.800 -0.063 0.000 0.961 64 D HN 0.372 nan 8.370 nan 0.000 0.460 65 E N -0.142 120.004 120.200 -0.091 0.000 2.107 65 E HA -0.127 4.226 4.350 0.004 0.000 0.191 65 E C 1.755 178.345 176.600 -0.017 0.000 0.982 65 E CA 1.541 57.908 56.400 -0.054 0.000 0.809 65 E CB 0.176 29.834 29.700 -0.070 0.000 0.756 65 E HN 0.352 nan 8.360 nan 0.000 0.459 66 T N -3.689 110.847 114.554 -0.030 0.000 3.035 66 T HA 0.204 4.556 4.350 0.004 0.000 0.259 66 T C 1.562 176.264 174.700 0.003 0.000 1.078 66 T CA 0.727 62.836 62.100 0.014 0.000 1.132 66 T CB 0.369 69.256 68.868 0.032 0.000 0.900 66 T HN 0.319 nan 8.240 nan 0.000 0.480 67 G N 1.474 110.265 108.800 -0.015 0.000 2.143 67 G HA2 -0.022 3.941 3.960 0.004 0.000 0.249 67 G HA3 -0.022 3.941 3.960 0.004 0.000 0.249 67 G C 0.276 175.172 174.900 -0.007 0.000 0.981 67 G CA 0.036 45.129 45.100 -0.011 0.000 0.665 67 G HN 1.160 nan 8.290 nan 0.000 0.528 68 A N -0.369 122.447 122.820 -0.006 0.000 2.332 68 A HA 0.753 5.076 4.320 0.004 0.000 0.258 68 A C 1.268 178.850 177.584 -0.003 0.000 1.087 68 A CA 0.987 53.025 52.037 0.002 0.000 0.802 68 A CB 0.624 19.633 19.000 0.015 0.000 1.042 68 A HN 0.486 nan 8.150 nan 0.000 0.489 69 K N -0.182 120.219 120.400 0.002 0.000 2.186 69 K HA 0.046 4.368 4.320 0.004 0.000 0.202 69 K C 0.072 176.674 176.600 0.005 0.000 1.052 69 K CA 1.104 57.392 56.287 0.001 0.000 0.965 69 K CB -0.047 32.454 32.500 0.001 0.000 0.746 69 K HN 0.659 nan 8.250 nan 0.000 0.457 70 K N 0.282 120.688 120.400 0.011 0.000 2.533 70 K HA 0.263 4.586 4.320 0.004 0.000 0.272 70 K C -1.233 175.383 176.600 0.027 0.000 0.985 70 K CA -0.951 55.347 56.287 0.017 0.000 0.876 70 K CB 2.503 35.010 32.500 0.013 0.000 1.452 70 K HN -0.064 nan 8.250 nan 0.000 0.439 71 V N -2.087 117.848 119.914 0.035 0.000 3.019 71 V HA 0.599 4.722 4.120 0.004 0.000 0.317 71 V C -0.845 175.278 176.094 0.048 0.000 1.094 71 V CA -0.741 61.586 62.300 0.046 0.000 1.000 71 V CB 1.872 33.717 31.823 0.036 0.000 1.060 71 V HN 0.596 nan 8.190 nan 0.000 0.443 72 D N 1.107 121.541 120.400 0.056 0.000 2.272 72 D HA 0.716 5.359 4.640 0.004 0.000 0.247 72 D C -0.661 175.649 176.300 0.017 0.000 0.990 72 D CA -0.077 53.942 54.000 0.032 0.000 0.931 72 D CB 2.262 43.094 40.800 0.054 0.000 1.195 72 D HN 0.639 nan 8.370 nan 0.000 0.477 73 I N 0.663 121.228 120.570 -0.007 0.000 2.545 73 I HA 0.313 4.486 4.170 0.004 0.000 0.292 73 I C -0.801 175.292 176.117 -0.039 0.000 1.040 73 I CA -0.989 60.301 61.300 -0.016 0.000 1.068 73 I CB 2.389 40.408 38.000 0.032 0.000 1.251 73 I HN -0.102 nan 8.210 nan 0.000 0.424 74 V N 4.970 124.826 119.914 -0.096 0.000 2.407 74 V HA 0.751 4.873 4.120 0.004 0.000 0.291 74 V C -0.077 175.981 176.094 -0.061 0.000 1.018 74 V CA -0.398 61.858 62.300 -0.073 0.000 0.842 74 V CB 1.439 33.185 31.823 -0.127 0.000 0.996 74 V HN 0.822 nan 8.190 nan 0.000 0.426 75 A N 3.655 126.535 122.820 0.100 0.000 2.401 75 A HA 0.790 5.113 4.320 0.004 0.000 0.310 75 A C -0.998 176.775 177.584 0.314 0.000 1.075 75 A CA -0.576 51.580 52.037 0.198 0.000 0.746 75 A CB 1.473 20.560 19.000 0.145 0.000 1.277 75 A HN 0.918 nan 8.150 nan 0.000 0.425 76 H N 1.606 120.839 119.070 0.272 0.000 2.524 76 H HA 0.548 5.107 4.556 0.004 0.000 0.353 76 H C 0.822 176.214 175.328 0.107 0.000 1.136 76 H CA 0.627 56.754 56.048 0.131 0.000 1.193 76 H CB 1.774 31.542 29.762 0.009 0.000 1.558 76 H HN 1.101 nan 8.280 nan 0.000 0.515 77 S N 2.553 117.957 115.700 -0.492 0.000 4.110 77 S HA -0.388 4.085 4.470 0.004 0.000 0.573 77 S C 1.629 176.186 174.600 -0.072 0.000 1.936 77 S CA 2.077 60.117 58.200 -0.266 0.000 4.227 77 S CB -0.958 62.069 63.200 -0.290 0.000 0.327 77 S HN 0.801 nan 8.310 nan 0.000 0.532 78 M N 2.380 121.956 119.600 -0.041 0.000 2.358 78 M HA 0.124 4.606 4.480 0.004 0.000 0.264 78 M C 1.811 178.098 176.300 -0.022 0.000 1.064 78 M CA 2.447 57.719 55.300 -0.046 0.000 1.093 78 M CB -1.170 31.390 32.600 -0.067 0.000 1.401 78 M HN 0.587 nan 8.290 nan 0.000 0.440 79 G N -1.070 107.759 108.800 0.049 0.000 2.448 79 G HA2 -0.121 3.842 3.960 0.004 0.000 0.219 79 G HA3 -0.121 3.842 3.960 0.004 0.000 0.219 79 G C 1.482 176.440 174.900 0.096 0.000 1.127 79 G CA 0.676 45.840 45.100 0.106 0.000 0.766 79 G HN 0.615 nan 8.290 nan 0.000 0.552 80 G N 1.069 109.915 108.800 0.078 0.000 2.402 80 G HA2 0.062 4.025 3.960 0.004 0.000 0.216 80 G HA3 0.062 4.025 3.960 0.004 0.000 0.216 80 G C 2.026 176.977 174.900 0.085 0.000 1.162 80 G CA 1.420 46.575 45.100 0.091 0.000 0.777 80 G HN 0.583 nan 8.290 nan 0.000 0.539 81 A N 1.229 124.071 122.820 0.038 0.000 1.930 81 A HA -0.064 4.258 4.320 0.004 0.000 0.217 81 A C 2.280 179.906 177.584 0.069 0.000 1.175 81 A CA 1.827 53.886 52.037 0.038 0.000 0.627 81 A CB -0.396 18.588 19.000 -0.027 0.000 0.815 81 A HN 0.340 nan 8.150 nan 0.000 0.443 82 N N -0.086 118.619 118.700 0.009 0.000 2.120 82 N HA -0.103 4.639 4.740 0.004 0.000 0.188 82 N C 1.726 177.345 175.510 0.182 0.000 1.024 82 N CA 1.931 54.980 53.050 -0.003 0.000 0.852 82 N CB -0.925 37.461 38.487 -0.168 0.000 1.003 82 N HN 0.464 nan 8.380 nan 0.000 0.424 83 T N 2.068 116.735 114.554 0.188 0.000 2.708 83 T HA 0.002 4.355 4.350 0.004 0.000 0.266 83 T C 2.122 177.001 174.700 0.298 0.000 1.037 83 T CA 0.702 62.962 62.100 0.267 0.000 1.146 83 T CB -0.250 68.745 68.868 0.211 0.000 0.865 83 T HN 0.136 nan 8.240 nan 0.000 0.435 84 L N -0.467 120.900 121.223 0.240 0.000 2.093 84 L HA -0.075 4.268 4.340 0.004 0.000 0.208 84 L C 2.361 179.362 176.870 0.218 0.000 1.085 84 L CA 1.410 56.372 54.840 0.204 0.000 0.755 84 L CB -0.577 41.572 42.059 0.149 0.000 0.904 84 L HN 0.280 nan 8.230 nan 0.000 0.435 85 Y N -0.186 120.219 120.300 0.174 0.000 2.145 85 Y HA -0.362 4.190 4.550 0.004 0.000 0.286 85 Y C 2.720 178.770 175.900 0.249 0.000 1.145 85 Y CA 1.755 60.008 58.100 0.255 0.000 1.148 85 Y CB -0.438 38.124 38.460 0.169 0.000 0.981 85 Y HN 0.174 nan 8.280 nan 0.000 0.507 86 Y N 0.404 120.838 120.300 0.223 0.000 2.165 86 Y HA -0.261 4.292 4.550 0.004 0.000 0.286 86 Y C 2.026 177.943 175.900 0.030 0.000 1.155 86 Y CA 1.876 60.051 58.100 0.124 0.000 1.164 86 Y CB -0.777 37.775 38.460 0.152 0.000 0.978 86 Y HN 0.206 nan 8.280 nan 0.000 0.513 87 I N 0.146 120.586 120.570 -0.217 0.000 2.202 87 I HA -0.247 3.926 4.170 0.004 0.000 0.242 87 I C 2.586 178.537 176.117 -0.275 0.000 1.091 87 I CA 1.816 62.916 61.300 -0.334 0.000 1.368 87 I CB -0.370 37.582 38.000 -0.081 0.000 1.058 87 I HN 0.145 nan 8.210 nan 0.000 0.410 88 K N 0.257 120.505 120.400 -0.254 0.000 2.098 88 K HA -0.104 4.219 4.320 0.004 0.000 0.203 88 K C 1.879 178.111 176.600 -0.613 0.000 1.051 88 K CA 1.321 57.341 56.287 -0.444 0.000 0.957 88 K CB 0.037 32.198 32.500 -0.565 0.000 0.738 88 K HN 0.211 nan 8.250 nan 0.000 0.447 89 Y N 0.159 120.261 120.300 -0.330 0.000 2.481 89 Y HA 0.201 4.753 4.550 0.004 0.000 0.258 89 Y C 1.093 176.802 175.900 -0.317 0.000 1.103 89 Y CA -0.404 57.461 58.100 -0.393 0.000 1.287 89 Y CB 0.522 38.566 38.460 -0.693 0.000 1.108 89 Y HN -0.074 nan 8.280 nan 0.000 0.529 90 L N -0.240 120.884 121.223 -0.164 0.000 2.884 90 L HA 0.177 4.519 4.340 0.004 0.000 0.199 90 L C 0.983 177.801 176.870 -0.087 0.000 1.828 90 L CA -0.374 54.445 54.840 -0.036 0.000 2.124 90 L CB 0.129 42.282 42.059 0.157 0.000 2.736 90 L HN 0.044 nan 8.230 nan 0.000 0.592 91 D N -0.563 119.818 120.400 -0.031 0.000 2.358 91 D HA 0.008 4.651 4.640 0.004 0.000 0.224 91 D C 1.226 177.383 176.300 -0.239 0.000 1.123 91 D CA 0.291 54.250 54.000 -0.068 0.000 0.833 91 D CB 0.268 41.102 40.800 0.057 0.000 0.946 91 D HN 0.580 nan 8.370 nan 0.000 0.505 92 G N 0.796 109.153 108.800 -0.738 0.000 2.650 92 G HA2 -0.043 3.919 3.960 0.004 0.000 0.214 92 G HA3 -0.043 3.919 3.960 0.004 0.000 0.214 92 G C 1.554 176.182 174.900 -0.454 0.000 1.136 92 G CA 0.362 44.810 45.100 -1.087 0.000 0.789 92 G HN 0.383 nan 8.290 nan 0.000 0.536 93 G N 1.717 110.329 108.800 -0.313 0.000 2.507 93 G HA2 -0.296 3.667 3.960 0.004 0.000 0.221 93 G HA3 -0.296 3.667 3.960 0.004 0.000 0.221 93 G C 1.396 176.229 174.900 -0.111 0.000 1.119 93 G CA 1.327 46.320 45.100 -0.178 0.000 0.751 93 G HN 0.639 nan 8.290 nan 0.000 0.574 94 N N -0.933 117.710 118.700 -0.095 0.000 2.235 94 N HA 0.130 4.873 4.740 0.004 0.000 0.231 94 N C 0.851 176.342 175.510 -0.033 0.000 1.177 94 N CA -0.147 52.871 53.050 -0.052 0.000 0.874 94 N CB 0.339 38.803 38.487 -0.038 0.000 1.097 94 N HN 0.262 nan 8.380 nan 0.000 0.518 95 K N -0.072 120.307 120.400 -0.035 0.000 2.402 95 K HA 0.282 4.605 4.320 0.004 0.000 0.204 95 K C -0.503 176.114 176.600 0.029 0.000 1.056 95 K CA -0.019 56.276 56.287 0.013 0.000 1.069 95 K CB 1.780 34.322 32.500 0.070 0.000 0.888 95 K HN -0.063 nan 8.250 nan 0.000 0.546 96 V N 0.603 120.514 119.914 -0.005 0.000 2.656 96 V HA 0.405 4.527 4.120 0.004 0.000 0.307 96 V C 0.259 176.328 176.094 -0.042 0.000 1.051 96 V CA -0.533 61.764 62.300 -0.005 0.000 0.893 96 V CB 1.597 33.416 31.823 -0.007 0.000 0.999 96 V HN 0.166 nan 8.190 nan 0.000 0.426 97 A N 3.773 126.571 122.820 -0.037 0.000 1.944 97 A HA 0.380 4.703 4.320 0.004 0.000 0.209 97 A C 0.703 178.231 177.584 -0.093 0.000 1.328 97 A CA 0.302 52.312 52.037 -0.046 0.000 0.693 97 A CB 0.140 19.137 19.000 -0.005 0.000 0.994 97 A HN 0.689 nan 8.150 nan 0.000 0.485 98 N N -0.123 118.531 118.700 -0.077 0.000 2.321 98 N HA 0.531 5.274 4.740 0.004 0.000 0.299 98 N C -1.599 173.827 175.510 -0.140 0.000 1.048 98 N CA -0.087 52.899 53.050 -0.106 0.000 0.836 98 N CB 2.357 40.833 38.487 -0.019 0.000 1.269 98 N HN 0.037 nan 8.380 nan 0.000 0.486 99 V N 1.708 121.481 119.914 -0.235 0.000 2.540 99 V HA 0.501 4.623 4.120 0.004 0.000 0.302 99 V C -0.279 175.796 176.094 -0.032 0.000 1.035 99 V CA -0.749 61.450 62.300 -0.168 0.000 0.873 99 V CB 2.158 33.781 31.823 -0.333 0.000 0.992 99 V HN 0.325 nan 8.190 nan 0.000 0.428 100 V N 3.545 123.474 119.914 0.024 0.000 2.483 100 V HA 0.641 4.764 4.120 0.004 0.000 0.297 100 V C 0.067 176.220 176.094 0.098 0.000 1.027 100 V CA -0.448 61.889 62.300 0.062 0.000 0.855 100 V CB 2.221 34.061 31.823 0.029 0.000 0.995 100 V HN 1.023 nan 8.190 nan 0.000 0.424 101 T N 3.151 117.783 114.554 0.131 0.000 2.888 101 T HA 0.843 5.196 4.350 0.004 0.000 0.284 101 T C -0.814 173.968 174.700 0.137 0.000 1.017 101 T CA -0.734 61.452 62.100 0.143 0.000 1.022 101 T CB 1.606 70.564 68.868 0.149 0.000 1.013 101 T HN 0.384 nan 8.240 nan 0.000 0.465 102 L N 2.253 123.566 121.223 0.150 0.000 2.342 102 L HA 0.634 4.976 4.340 0.004 0.000 0.276 102 L C 1.174 178.113 176.870 0.116 0.000 0.997 102 L CA -0.980 53.946 54.840 0.143 0.000 0.838 102 L CB 1.288 43.450 42.059 0.173 0.000 1.224 102 L HN 1.154 nan 8.230 nan 0.000 0.416 103 G N 2.182 111.060 108.800 0.130 0.000 2.341 103 G HA2 -0.227 3.736 3.960 0.004 0.000 0.292 103 G HA3 -0.227 3.736 3.960 0.004 0.000 0.292 103 G C 0.553 175.488 174.900 0.057 0.000 1.021 103 G CA 0.223 45.400 45.100 0.128 0.000 0.905 103 G HN 0.959 nan 8.290 nan 0.000 0.508 104 G N -0.731 108.102 108.800 0.055 0.000 2.406 104 G HA2 0.615 4.578 3.960 0.004 0.000 0.251 104 G HA3 0.615 4.578 3.960 0.004 0.000 0.251 104 G C 0.729 175.612 174.900 -0.029 0.000 1.271 104 G CA 0.414 45.525 45.100 0.018 0.000 0.859 104 G HN 1.573 nan 8.290 nan 0.000 0.540 105 A N 2.977 125.766 122.820 -0.052 0.000 3.117 105 A HA 0.188 4.510 4.320 0.004 0.000 0.255 105 A C 1.664 179.206 177.584 -0.070 0.000 1.583 105 A CA -0.513 51.466 52.037 -0.096 0.000 1.234 105 A CB -0.463 18.476 19.000 -0.103 0.000 1.076 105 A HN 0.632 nan 8.150 nan 0.000 0.653 106 N N 1.224 119.893 118.700 -0.051 0.000 2.094 106 N HA -0.185 4.557 4.740 0.004 0.000 0.191 106 N C 1.392 176.886 175.510 -0.026 0.000 1.023 106 N CA 1.326 54.363 53.050 -0.021 0.000 0.857 106 N CB -0.215 38.265 38.487 -0.012 0.000 1.013 106 N HN 0.633 nan 8.380 nan 0.000 0.426 107 R N 0.627 121.092 120.500 -0.060 0.000 2.357 107 R HA 0.116 4.458 4.340 0.004 0.000 0.202 107 R C 1.698 177.987 176.300 -0.017 0.000 1.047 107 R CA 0.085 56.164 56.100 -0.035 0.000 1.034 107 R CB -0.160 30.113 30.300 -0.046 0.000 0.875 107 R HN 0.268 nan 8.270 nan 0.000 0.473 108 L N -0.523 120.682 121.223 -0.030 0.000 2.376 108 L HA -0.082 4.261 4.340 0.004 0.000 0.219 108 L C 1.423 178.305 176.870 0.020 0.000 1.133 108 L CA 1.023 55.849 54.840 -0.023 0.000 0.816 108 L CB -0.021 42.005 42.059 -0.054 0.000 0.933 108 L HN 0.179 nan 8.230 nan 0.000 0.449 109 T N -2.970 111.619 114.554 0.057 0.000 3.114 109 T HA 0.071 4.424 4.350 0.004 0.000 0.240 109 T C 0.649 175.446 174.700 0.161 0.000 0.983 109 T CA 0.526 62.715 62.100 0.149 0.000 1.151 109 T CB 0.735 69.724 68.868 0.202 0.000 0.974 109 T HN 0.180 nan 8.240 nan 0.000 0.442 110 T N -0.864 113.744 114.554 0.089 0.000 2.830 110 T HA 0.527 4.880 4.350 0.004 0.000 0.322 110 T C -0.040 174.662 174.700 0.003 0.000 1.501 110 T CA 0.017 62.150 62.100 0.056 0.000 1.036 110 T CB 1.430 70.321 68.868 0.038 0.000 1.379 110 T HN 0.118 nan 8.240 nan 0.000 0.493 111 G N 1.428 110.224 108.800 -0.006 0.000 3.126 111 G HA2 0.333 4.296 3.960 0.004 0.000 0.224 111 G HA3 0.333 4.296 3.960 0.004 0.000 0.224 111 G C -0.064 174.806 174.900 -0.049 0.000 1.142 111 G CA -0.076 45.012 45.100 -0.020 0.000 0.759 111 G HN 0.482 nan 8.290 nan 0.000 0.550 112 K N 0.892 121.250 120.400 -0.070 0.000 2.292 112 K HA 0.647 4.969 4.320 0.004 0.000 0.257 112 K C -0.070 176.414 176.600 -0.193 0.000 0.940 112 K CA -0.512 55.714 56.287 -0.103 0.000 0.811 112 K CB 1.908 34.364 32.500 -0.073 0.000 1.120 112 K HN 0.041 nan 8.250 nan 0.000 0.428 113 A N 5.184 127.831 122.820 -0.288 0.000 2.526 113 A HA 0.204 4.527 4.320 0.004 0.000 0.267 113 A C -2.137 175.212 177.584 -0.391 0.000 1.095 113 A CA -0.838 50.829 52.037 -0.618 0.000 0.775 113 A CB -0.718 17.865 19.000 -0.696 0.000 1.036 113 A HN 0.400 nan 8.150 nan 0.000 0.510 114 P HA 0.078 nan 4.420 nan 0.000 0.262 114 P C -1.980 175.369 177.300 0.082 0.000 1.199 114 P CA -0.757 62.298 63.100 -0.075 0.000 0.763 114 P CB 0.383 32.063 31.700 -0.033 0.000 0.790 115 P HA -0.046 nan 4.420 nan 0.000 0.220 115 P C 0.603 177.933 177.300 0.050 0.000 1.148 115 P CA 1.389 64.526 63.100 0.063 0.000 0.803 115 P CB -0.139 31.568 31.700 0.012 0.000 0.782 116 G N -1.542 107.262 108.800 0.008 0.000 2.631 116 G HA2 -0.107 3.856 3.960 0.004 0.000 0.504 116 G HA3 -0.107 3.856 3.960 0.004 0.000 0.504 116 G C 0.485 175.359 174.900 -0.043 0.000 1.306 116 G CA 0.010 45.094 45.100 -0.026 0.000 0.897 116 G HN 0.177 nan 8.290 nan 0.000 0.520 117 T N -2.761 111.761 114.554 -0.053 0.000 3.044 117 T HA 0.317 4.669 4.350 0.004 0.000 0.260 117 T C 0.447 175.128 174.700 -0.033 0.000 1.019 117 T CA 1.000 63.072 62.100 -0.047 0.000 0.921 117 T CB 0.431 69.264 68.868 -0.059 0.000 1.053 117 T HN 0.706 nan 8.240 nan 0.000 0.533 118 D N 3.103 123.487 120.400 -0.028 0.000 2.358 118 D HA 0.153 4.796 4.640 0.004 0.000 0.258 118 D C -1.366 174.926 176.300 -0.013 0.000 1.223 118 D CA -1.740 52.248 54.000 -0.019 0.000 0.886 118 D CB 1.713 42.503 40.800 -0.016 0.000 1.120 118 D HN 0.024 nan 8.370 nan 0.000 0.482 119 P HA -0.147 nan 4.420 nan 0.000 0.217 119 P C 0.596 177.893 177.300 -0.005 0.000 1.158 119 P CA 1.202 64.296 63.100 -0.009 0.000 0.887 119 P CB 0.326 32.021 31.700 -0.008 0.000 0.792 120 N N -2.160 116.537 118.700 -0.004 0.000 2.184 120 N HA 0.031 4.773 4.740 0.004 0.000 0.206 120 N C 0.296 175.806 175.510 0.001 0.000 1.151 120 N CA 0.207 53.256 53.050 -0.001 0.000 0.878 120 N CB 0.536 39.022 38.487 -0.001 0.000 1.014 120 N HN 0.290 nan 8.380 nan 0.000 0.512 121 Q N 1.341 121.140 119.800 -0.001 0.000 2.401 121 Q HA 0.205 4.548 4.340 0.004 0.000 0.260 121 Q C -0.932 175.070 176.000 0.003 0.000 1.034 121 Q CA -0.409 55.395 55.803 0.001 0.000 0.737 121 Q CB 1.211 29.948 28.738 -0.002 0.000 1.227 121 Q HN -0.065 nan 8.270 nan 0.000 0.488 122 K N 3.786 124.194 120.400 0.012 0.000 2.270 122 K HA 0.256 4.579 4.320 0.004 0.000 0.276 122 K C -0.305 176.310 176.600 0.024 0.000 1.023 122 K CA -0.285 56.018 56.287 0.027 0.000 0.955 122 K CB 0.631 33.156 32.500 0.040 0.000 0.975 122 K HN 0.590 nan 8.250 nan 0.000 0.471 123 I N 5.441 126.032 120.570 0.035 0.000 2.556 123 I HA 0.022 4.194 4.170 0.004 0.000 0.284 123 I C 0.082 176.177 176.117 -0.036 0.000 1.114 123 I CA -0.148 61.121 61.300 -0.052 0.000 1.418 123 I CB 0.430 38.373 38.000 -0.095 0.000 1.394 123 I HN 0.387 nan 8.210 nan 0.000 0.552 124 L N 6.944 128.076 121.223 -0.150 0.000 2.322 124 L HA 0.450 4.793 4.340 0.004 0.000 0.279 124 L C -1.040 175.704 176.870 -0.209 0.000 1.036 124 L CA -0.669 54.146 54.840 -0.042 0.000 0.807 124 L CB 0.954 43.009 42.059 -0.007 0.000 1.226 124 L HN 0.417 nan 8.230 nan 0.000 0.433 125 Y N 0.134 120.456 120.300 0.037 0.000 2.499 125 Y HA 0.504 5.056 4.550 0.004 0.000 0.347 125 Y C 0.012 175.940 175.900 0.047 0.000 0.987 125 Y CA -0.835 57.291 58.100 0.043 0.000 1.044 125 Y CB 2.485 40.970 38.460 0.043 0.000 1.245 125 Y HN 0.352 nan 8.280 nan 0.000 0.461 126 T N 1.505 116.178 114.554 0.199 0.000 2.890 126 T HA 0.330 4.683 4.350 0.004 0.000 0.295 126 T C -0.908 173.881 174.700 0.148 0.000 0.993 126 T CA -0.825 61.356 62.100 0.135 0.000 0.979 126 T CB 1.162 70.077 68.868 0.077 0.000 0.967 126 T HN 0.494 nan 8.240 nan 0.000 0.441 127 S N 4.014 119.806 115.700 0.154 0.000 2.498 127 S HA 0.632 5.105 4.470 0.004 0.000 0.324 127 S C -0.289 174.398 174.600 0.145 0.000 1.071 127 S CA -0.713 57.602 58.200 0.192 0.000 1.113 127 S CB -0.164 63.186 63.200 0.250 0.000 0.976 127 S HN 0.569 nan 8.310 nan 0.000 0.462 128 I N 6.411 127.037 120.570 0.094 0.000 2.359 128 I HA 0.510 4.683 4.170 0.004 0.000 0.294 128 I C -0.879 175.271 176.117 0.055 0.000 0.987 128 I CA -0.915 60.352 61.300 -0.054 0.000 1.225 128 I CB 1.114 39.090 38.000 -0.039 0.000 1.366 128 I HN 0.712 nan 8.210 nan 0.000 0.466 129 Y N 2.686 123.002 120.300 0.026 0.000 2.581 129 Y HA 0.655 5.208 4.550 0.005 0.000 0.337 129 Y C -0.745 175.174 175.900 0.032 0.000 1.108 129 Y CA -1.254 56.865 58.100 0.031 0.000 1.033 129 Y CB 1.282 39.760 38.460 0.031 0.000 1.318 129 Y HN 0.389 nan 8.280 nan 0.000 0.459 130 S N 0.647 116.471 115.700 0.207 0.000 2.454 130 S HA 0.364 4.836 4.470 0.004 0.000 0.306 130 S C 0.698 175.411 174.600 0.189 0.000 1.100 130 S CA -0.094 58.191 58.200 0.141 0.000 1.087 130 S CB 0.907 64.154 63.200 0.079 0.000 1.019 130 S HN 1.034 nan 8.310 nan 0.000 0.480 131 S N 2.699 118.508 115.700 0.182 0.000 2.547 131 S HA -0.008 4.465 4.470 0.004 0.000 0.235 131 S C 0.403 175.071 174.600 0.112 0.000 0.980 131 S CA 0.611 58.904 58.200 0.154 0.000 0.941 131 S CB -0.187 63.094 63.200 0.135 0.000 0.763 131 S HN 0.755 nan 8.310 nan 0.000 0.532 132 D N 1.398 121.865 120.400 0.111 0.000 2.388 132 D HA 0.133 4.776 4.640 0.004 0.000 0.221 132 D C -0.451 175.897 176.300 0.081 0.000 1.133 132 D CA 0.029 54.080 54.000 0.085 0.000 0.831 132 D CB 0.020 40.869 40.800 0.082 0.000 0.962 132 D HN 0.381 nan 8.370 nan 0.000 0.502 133 D N 1.305 121.763 120.400 0.096 0.000 2.336 133 D HA 0.025 4.668 4.640 0.004 0.000 0.249 133 D C 1.054 177.379 176.300 0.042 0.000 1.213 133 D CA -0.186 53.876 54.000 0.103 0.000 0.870 133 D CB 0.911 41.799 40.800 0.145 0.000 1.076 133 D HN -0.163 nan 8.370 nan 0.000 0.483 134 M N 4.010 123.623 119.600 0.022 0.000 2.495 134 M HA 0.106 4.589 4.480 0.004 0.000 0.237 134 M C 1.367 177.620 176.300 -0.078 0.000 1.131 134 M CA 0.112 55.403 55.300 -0.014 0.000 1.032 134 M CB 0.059 32.660 32.600 0.002 0.000 1.513 134 M HN 0.499 nan 8.290 nan 0.000 0.488 135 I N -1.120 119.346 120.570 -0.172 0.000 2.947 135 I HA 0.065 4.238 4.170 0.004 0.000 0.263 135 I C 0.361 176.276 176.117 -0.337 0.000 1.130 135 I CA 0.398 61.503 61.300 -0.325 0.000 1.448 135 I CB 0.563 38.178 38.000 -0.643 0.000 1.222 135 I HN -0.208 nan 8.210 nan 0.000 0.453 136 V N 3.757 123.465 119.914 -0.344 0.000 2.378 136 V HA 0.293 4.416 4.120 0.004 0.000 0.288 136 V C 0.175 176.174 176.094 -0.158 0.000 1.016 136 V CA -0.665 61.494 62.300 -0.235 0.000 0.840 136 V CB 1.435 33.151 31.823 -0.179 0.000 0.994 136 V HN 0.154 nan 8.190 nan 0.000 0.431 137 M N 3.274 122.756 119.600 -0.195 0.000 2.248 137 M HA 0.146 4.628 4.480 0.004 0.000 0.345 137 M C 1.534 177.689 176.300 -0.242 0.000 1.243 137 M CA 0.611 55.815 55.300 -0.160 0.000 1.090 137 M CB -0.670 31.854 32.600 -0.127 0.000 1.683 137 M HN 0.615 nan 8.290 nan 0.000 0.450 138 N N 1.734 120.353 118.700 -0.136 0.000 2.137 138 N HA -0.237 4.505 4.740 0.004 0.000 0.190 138 N C 1.387 176.660 175.510 -0.395 0.000 1.017 138 N CA 1.516 54.385 53.050 -0.303 0.000 0.859 138 N CB -0.276 38.101 38.487 -0.183 0.000 1.002 138 N HN 0.737 nan 8.380 nan 0.000 0.428 139 Y N 0.261 120.425 120.300 -0.226 0.000 2.403 139 Y HA 0.007 4.559 4.550 0.004 0.000 0.291 139 Y C 1.719 177.520 175.900 -0.165 0.000 1.143 139 Y CA 0.636 58.623 58.100 -0.187 0.000 1.257 139 Y CB -0.545 37.849 38.460 -0.109 0.000 0.984 139 Y HN 0.001 nan 8.280 nan 0.000 0.550 140 L N -0.291 120.481 121.223 -0.751 0.000 2.313 140 L HA -0.074 4.269 4.340 0.004 0.000 0.214 140 L C 2.203 178.901 176.870 -0.287 0.000 1.119 140 L CA 1.023 55.539 54.840 -0.539 0.000 0.809 140 L CB -0.359 41.352 42.059 -0.581 0.000 0.933 140 L HN 0.234 nan 8.230 nan 0.000 0.449 141 S N -1.007 114.509 115.700 -0.305 0.000 2.425 141 S HA 0.067 4.540 4.470 0.004 0.000 0.225 141 S C 0.818 175.324 174.600 -0.157 0.000 1.024 141 S CA 0.090 58.173 58.200 -0.194 0.000 0.951 141 S CB -0.009 63.086 63.200 -0.176 0.000 0.796 141 S HN 0.309 nan 8.310 nan 0.000 0.498 142 R N 1.283 121.615 120.500 -0.280 0.000 2.522 142 R HA 0.224 4.566 4.340 0.004 0.000 0.284 142 R C -0.779 175.499 176.300 -0.037 0.000 1.032 142 R CA 0.429 56.462 56.100 -0.112 0.000 1.049 142 R CB 0.131 30.362 30.300 -0.114 0.000 0.956 142 R HN 0.265 nan 8.270 nan 0.000 0.422 143 L N 3.312 124.539 121.223 0.005 0.000 2.356 143 L HA 0.227 4.570 4.340 0.004 0.000 0.277 143 L C -0.578 176.274 176.870 -0.031 0.000 0.996 143 L CA -1.045 53.771 54.840 -0.039 0.000 0.822 143 L CB 2.033 44.038 42.059 -0.090 0.000 1.256 143 L HN 0.492 nan 8.230 nan 0.000 0.413 144 D N 2.849 123.225 120.400 -0.040 0.000 2.450 144 D HA 0.279 4.921 4.640 0.004 0.000 0.247 144 D C 1.084 177.361 176.300 -0.039 0.000 1.162 144 D CA 1.354 55.339 54.000 -0.025 0.000 0.879 144 D CB 1.264 42.049 40.800 -0.025 0.000 1.163 144 D HN 0.838 nan 8.370 nan 0.000 0.472 145 G N 1.171 109.968 108.800 -0.006 0.000 2.268 145 G HA2 -0.192 3.770 3.960 0.004 0.000 0.240 145 G HA3 -0.192 3.770 3.960 0.004 0.000 0.240 145 G C 0.570 175.490 174.900 0.033 0.000 1.010 145 G CA 0.242 45.345 45.100 0.004 0.000 0.618 145 G HN 0.870 nan 8.290 nan 0.000 0.516 146 A N 0.130 122.967 122.820 0.028 0.000 2.272 146 A HA 0.734 5.057 4.320 0.004 0.000 0.275 146 A C 0.789 178.434 177.584 0.102 0.000 1.096 146 A CA 0.475 52.569 52.037 0.095 0.000 0.822 146 A CB 0.341 19.398 19.000 0.095 0.000 1.088 146 A HN 0.773 nan 8.150 nan 0.000 0.495 147 R N 1.724 122.296 120.500 0.119 0.000 2.248 147 R HA 0.083 4.426 4.340 0.004 0.000 0.337 147 R C -1.113 175.245 176.300 0.096 0.000 1.106 147 R CA -0.277 55.877 56.100 0.090 0.000 0.959 147 R CB -0.245 30.101 30.300 0.076 0.000 1.075 147 R HN 0.712 nan 8.270 nan 0.000 0.480 148 N N 3.985 122.750 118.700 0.109 0.000 2.408 148 N HA 0.134 4.877 4.740 0.004 0.000 0.257 148 N C -0.975 174.540 175.510 0.008 0.000 1.064 148 N CA -0.148 52.999 53.050 0.162 0.000 0.952 148 N CB 2.028 40.685 38.487 0.283 0.000 1.093 148 N HN 0.246 nan 8.380 nan 0.000 0.490 149 V N 2.473 122.271 119.914 -0.193 0.000 2.409 149 V HA 0.268 4.391 4.120 0.004 0.000 0.291 149 V C 0.201 175.878 176.094 -0.695 0.000 1.020 149 V CA -0.795 61.324 62.300 -0.302 0.000 0.848 149 V CB 1.746 33.464 31.823 -0.175 0.000 0.990 149 V HN 0.551 nan 8.190 nan 0.000 0.430 150 Q N 5.026 124.521 119.800 -0.509 0.000 2.271 150 Q HA 0.771 5.114 4.340 0.004 0.000 0.258 150 Q C -0.834 175.063 176.000 -0.171 0.000 0.936 150 Q CA -0.512 55.010 55.803 -0.469 0.000 0.909 150 Q CB 1.851 30.534 28.738 -0.092 0.000 1.253 150 Q HN 0.885 nan 8.270 nan 0.000 0.440 151 I N -0.333 120.166 120.570 -0.117 0.000 3.322 151 I HA 0.649 4.822 4.170 0.004 0.000 0.313 151 I C -0.918 175.230 176.117 0.053 0.000 1.129 151 I CA -1.030 60.236 61.300 -0.057 0.000 0.963 151 I CB 2.375 40.289 38.000 -0.143 0.000 1.273 151 I HN 0.759 nan 8.210 nan 0.000 0.473 152 H N -0.693 118.363 119.070 -0.024 0.000 2.966 152 H HA 0.509 5.067 4.556 0.004 0.000 0.330 152 H C 0.355 175.675 175.328 -0.013 0.000 1.292 152 H CA -0.540 55.506 56.048 -0.004 0.000 1.127 152 H CB 1.442 31.207 29.762 0.005 0.000 1.863 152 H HN 1.244 nan 8.280 nan 0.000 0.543 153 G N -0.394 108.466 108.800 0.100 0.000 2.148 153 G HA2 -0.224 3.738 3.960 0.004 0.000 0.254 153 G HA3 -0.224 3.738 3.960 0.004 0.000 0.254 153 G C -0.483 174.405 174.900 -0.021 0.000 0.981 153 G CA 0.389 45.506 45.100 0.029 0.000 0.670 153 G HN 0.640 nan 8.290 nan 0.000 0.528 154 V N -0.276 119.630 119.914 -0.014 0.000 2.709 154 V HA 0.834 4.957 4.120 0.004 0.000 0.308 154 V C 0.908 177.013 176.094 0.018 0.000 1.062 154 V CA -0.331 61.955 62.300 -0.024 0.000 0.901 154 V CB 1.707 33.488 31.823 -0.070 0.000 1.003 154 V HN 0.756 nan 8.190 nan 0.000 0.425 155 G N 0.130 108.946 108.800 0.026 0.000 2.580 155 G HA2 0.318 4.281 3.960 0.004 0.000 0.278 155 G HA3 0.318 4.281 3.960 0.004 0.000 0.278 155 G C 0.575 175.531 174.900 0.095 0.000 1.212 155 G CA 0.099 45.239 45.100 0.067 0.000 0.939 155 G HN 0.913 nan 8.290 nan 0.000 0.513 156 H N -0.039 119.056 119.070 0.041 0.000 2.267 156 H HA -0.093 4.465 4.556 0.004 0.000 0.297 156 H C 2.485 177.890 175.328 0.128 0.000 1.080 156 H CA 2.271 58.364 56.048 0.075 0.000 1.278 156 H CB 0.105 29.898 29.762 0.051 0.000 1.365 156 H HN 0.230 nan 8.280 nan 0.000 0.489 157 M N -0.349 119.278 119.600 0.046 0.000 2.394 157 M HA 0.046 4.529 4.480 0.004 0.000 0.264 157 M C 2.492 178.703 176.300 -0.147 0.000 1.073 157 M CA 1.092 56.343 55.300 -0.081 0.000 1.111 157 M CB -1.159 31.466 32.600 0.041 0.000 1.401 157 M HN 0.499 nan 8.290 nan 0.000 0.448 158 G N 0.115 108.886 108.800 -0.047 0.000 2.471 158 G HA2 -0.111 3.852 3.960 0.004 0.000 0.219 158 G HA3 -0.111 3.852 3.960 0.004 0.000 0.219 158 G C 1.650 176.445 174.900 -0.176 0.000 1.125 158 G CA 0.237 45.313 45.100 -0.039 0.000 0.775 158 G HN 0.409 nan 8.290 nan 0.000 0.548 159 L N -0.148 120.945 121.223 -0.217 0.000 2.127 159 L HA -0.036 4.306 4.340 0.004 0.000 0.211 159 L C 2.700 179.333 176.870 -0.394 0.000 1.089 159 L CA 0.510 55.205 54.840 -0.242 0.000 0.757 159 L CB -0.319 41.659 42.059 -0.135 0.000 0.899 159 L HN 0.205 nan 8.230 nan 0.000 0.434 160 L N -1.486 119.335 121.223 -0.669 0.000 2.275 160 L HA -0.188 4.155 4.340 0.004 0.000 0.215 160 L C 1.042 177.377 176.870 -0.892 0.000 1.119 160 L CA 1.083 55.341 54.840 -0.970 0.000 0.790 160 L CB -0.198 40.922 42.059 -1.564 0.000 0.919 160 L HN 0.298 nan 8.230 nan 0.000 0.443 161 Y N -2.316 117.857 120.300 -0.212 0.000 2.719 161 Y HA 0.264 4.817 4.550 0.004 0.000 0.251 161 Y C 0.843 176.405 175.900 -0.564 0.000 1.159 161 Y CA -0.740 57.230 58.100 -0.217 0.000 1.166 161 Y CB 0.155 38.550 38.460 -0.108 0.000 1.219 161 Y HN -0.147 nan 8.280 nan 0.000 0.551 162 S N 0.773 116.097 115.700 -0.626 0.000 2.489 162 S HA 0.168 4.641 4.470 0.004 0.000 0.277 162 S C 1.444 175.447 174.600 -0.995 0.000 1.230 162 S CA 0.190 58.025 58.200 -0.607 0.000 1.053 162 S CB 0.728 63.701 63.200 -0.377 0.000 0.955 162 S HN 0.491 nan 8.310 nan 0.000 0.488 163 S N 4.282 119.570 115.700 -0.687 0.000 2.399 163 S HA -0.223 4.250 4.470 0.004 0.000 0.231 163 S C 1.772 176.164 174.600 -0.348 0.000 1.022 163 S CA 1.321 59.223 58.200 -0.497 0.000 0.983 163 S CB -0.607 62.486 63.200 -0.178 0.000 0.803 163 S HN 0.877 nan 8.310 nan 0.000 0.480 164 Q N 0.848 120.473 119.800 -0.291 0.000 2.079 164 Q HA -0.058 4.285 4.340 0.004 0.000 0.200 164 Q C 2.063 177.938 176.000 -0.208 0.000 0.974 164 Q CA 1.674 57.355 55.803 -0.203 0.000 0.840 164 Q CB -0.289 28.339 28.738 -0.184 0.000 0.898 164 Q HN 0.488 nan 8.270 nan 0.000 0.430 165 V N 0.514 120.265 119.914 -0.271 0.000 2.343 165 V HA -0.261 3.861 4.120 0.004 0.000 0.247 165 V C 2.027 178.032 176.094 -0.148 0.000 1.051 165 V CA 1.679 63.858 62.300 -0.202 0.000 1.036 165 V CB -0.869 30.821 31.823 -0.221 0.000 0.654 165 V HN 0.438 nan 8.190 nan 0.000 0.451 166 Y N 1.127 121.196 120.300 -0.385 0.000 2.114 166 Y HA -0.243 4.310 4.550 0.004 0.000 0.282 166 Y C 2.915 178.473 175.900 -0.569 0.000 1.165 166 Y CA 1.377 59.046 58.100 -0.718 0.000 1.148 166 Y CB -1.439 36.173 38.460 -1.412 0.000 0.972 166 Y HN 0.238 nan 8.280 nan 0.000 0.504 167 S N 0.050 115.627 115.700 -0.204 0.000 2.382 167 S HA -0.155 4.317 4.470 0.004 0.000 0.228 167 S C 2.203 176.823 174.600 0.033 0.000 1.027 167 S CA 1.263 59.465 58.200 0.003 0.000 0.991 167 S CB -0.617 62.590 63.200 0.010 0.000 0.823 167 S HN 0.359 nan 8.310 nan 0.000 0.469 168 L N 0.748 121.960 121.223 -0.019 0.000 2.156 168 L HA -0.006 4.336 4.340 0.004 0.000 0.208 168 L C 2.144 179.020 176.870 0.009 0.000 1.095 168 L CA 0.858 55.694 54.840 -0.006 0.000 0.770 168 L CB -0.517 41.519 42.059 -0.038 0.000 0.914 168 L HN 0.288 nan 8.230 nan 0.000 0.439 169 I N 0.064 120.632 120.570 -0.004 0.000 2.226 169 I HA -0.317 3.856 4.170 0.004 0.000 0.245 169 I C 2.717 178.816 176.117 -0.030 0.000 1.100 169 I CA 1.345 62.633 61.300 -0.020 0.000 1.374 169 I CB -0.287 37.693 38.000 -0.035 0.000 1.057 169 I HN 0.253 nan 8.210 nan 0.000 0.413 170 K N 1.354 121.773 120.400 0.031 0.000 2.032 170 K HA -0.237 4.085 4.320 0.004 0.000 0.209 170 K C 1.924 178.613 176.600 0.148 0.000 1.048 170 K CA 1.782 58.112 56.287 0.071 0.000 0.927 170 K CB -0.051 32.601 32.500 0.254 0.000 0.712 170 K HN 0.340 nan 8.250 nan 0.000 0.441 171 E N -0.604 119.667 120.200 0.119 0.000 2.077 171 E HA -0.154 4.199 4.350 0.004 0.000 0.193 171 E C 2.048 178.706 176.600 0.096 0.000 0.989 171 E CA 1.117 57.583 56.400 0.110 0.000 0.800 171 E CB -0.204 29.543 29.700 0.077 0.000 0.746 171 E HN 0.574 nan 8.360 nan 0.000 0.452 172 G N 1.369 110.209 108.800 0.066 0.000 2.404 172 G HA2 -0.220 3.743 3.960 0.004 0.000 0.215 172 G HA3 -0.220 3.743 3.960 0.004 0.000 0.215 172 G C 1.564 176.504 174.900 0.068 0.000 1.174 172 G CA 0.357 45.490 45.100 0.054 0.000 0.780 172 G HN 0.090 nan 8.290 nan 0.000 0.537 173 L N 0.511 121.779 121.223 0.074 0.000 2.275 173 L HA 0.025 4.368 4.340 0.004 0.000 0.215 173 L C 1.654 178.677 176.870 0.255 0.000 1.119 173 L CA 0.425 55.349 54.840 0.139 0.000 0.790 173 L CB -0.231 41.866 42.059 0.064 0.000 0.919 173 L HN 0.120 nan 8.230 nan 0.000 0.443 174 N N 0.340 119.186 118.700 0.243 0.000 2.313 174 N HA 0.086 4.829 4.740 0.004 0.000 0.207 174 N C 1.140 176.731 175.510 0.135 0.000 1.141 174 N CA 0.827 54.009 53.050 0.220 0.000 0.830 174 N CB 0.799 39.421 38.487 0.225 0.000 1.008 174 N HN 0.348 nan 8.380 nan 0.000 0.481 175 G N -0.404 108.462 108.800 0.109 0.000 2.132 175 G HA2 -0.227 3.736 3.960 0.004 0.000 0.228 175 G HA3 -0.227 3.736 3.960 0.004 0.000 0.228 175 G C 0.892 175.830 174.900 0.063 0.000 1.000 175 G CA 0.095 45.239 45.100 0.072 0.000 0.693 175 G HN 0.451 nan 8.290 nan 0.000 0.515 176 G N 0.006 108.848 108.800 0.070 0.000 3.088 176 G HA2 0.502 4.464 3.960 0.004 0.000 0.212 176 G HA3 0.502 4.464 3.960 0.004 0.000 0.212 176 G C 1.046 175.981 174.900 0.058 0.000 1.173 176 G CA 1.029 46.167 45.100 0.062 0.000 0.779 176 G HN 1.122 nan 8.290 nan 0.000 0.540 177 G N -1.181 107.653 108.800 0.057 0.000 2.553 177 G HA2 0.507 4.470 3.960 0.004 0.000 0.278 177 G HA3 0.507 4.470 3.960 0.004 0.000 0.278 177 G C -0.405 174.542 174.900 0.078 0.000 1.349 177 G CA -0.163 44.979 45.100 0.070 0.000 1.037 177 G HN 0.177 nan 8.290 nan 0.000 0.508 178 Q N -1.445 118.422 119.800 0.111 0.000 2.626 178 Q HA 0.406 4.749 4.340 0.004 0.000 0.300 178 Q C -1.368 174.726 176.000 0.156 0.000 0.988 178 Q CA -0.794 55.074 55.803 0.107 0.000 0.761 178 Q CB 2.201 30.990 28.738 0.084 0.000 1.494 178 Q HN 0.558 nan 8.270 nan 0.000 0.439 179 N N 0.282 119.053 118.700 0.118 0.000 2.884 179 N HA 0.020 4.763 4.740 0.004 0.000 0.211 179 N C -0.487 175.061 175.510 0.064 0.000 1.442 179 N CA 0.315 53.435 53.050 0.117 0.000 0.757 179 N CB 0.488 39.079 38.487 0.173 0.000 1.461 179 N HN 0.590 nan 8.380 nan 0.000 0.557 180 T N -2.397 112.185 114.554 0.047 0.000 3.215 180 T HA 0.048 4.401 4.350 0.004 0.000 0.254 180 T C 0.869 175.580 174.700 0.018 0.000 1.149 180 T CA -0.031 62.088 62.100 0.031 0.000 1.042 180 T CB 0.035 68.921 68.868 0.030 0.000 0.966 180 T HN 0.422 nan 8.240 nan 0.000 0.534 181 N N 0.000 118.707 118.700 0.011 0.000 1.763 181 N HA 0.000 4.743 4.740 0.004 0.000 0.220 181 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 181 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667