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_A 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 0.000 175.322 175.328 -0.009 0.000 0.993 3 H CA 0.000 55.959 56.048 -0.147 0.000 1.023 3 H CB 0.000 29.532 29.762 -0.383 0.000 1.292 4 N N 2.310 121.128 118.700 0.197 0.000 2.482 4 N HA 0.178 4.915 4.740 -0.005 0.000 0.260 4 N C -2.304 173.319 175.510 0.188 0.000 1.236 4 N CA -1.223 51.913 53.050 0.142 0.000 0.938 4 N CB 0.334 38.889 38.487 0.113 0.000 1.128 4 N HN 0.211 nan 8.380 nan 0.000 0.448 5 P HA 0.057 nan 4.420 nan 0.000 0.269 5 P C -0.584 176.832 177.300 0.194 0.000 1.209 5 P CA -0.023 63.205 63.100 0.213 0.000 0.776 5 P CB 0.651 32.443 31.700 0.152 0.000 0.876 6 V N 4.008 124.059 119.914 0.229 0.000 2.435 6 V HA 0.275 4.392 4.120 -0.005 0.000 0.290 6 V C 0.113 176.288 176.094 0.136 0.000 1.030 6 V CA -0.544 61.829 62.300 0.122 0.000 0.881 6 V CB 1.940 33.771 31.823 0.014 0.000 0.983 6 V HN 0.200 nan 8.190 nan 0.000 0.445 7 V N 6.269 126.221 119.914 0.064 0.000 2.384 7 V HA 0.469 4.587 4.120 -0.005 0.000 0.287 7 V C -0.013 176.010 176.094 -0.117 0.000 1.020 7 V CA -0.367 61.978 62.300 0.075 0.000 0.850 7 V CB 1.495 33.391 31.823 0.122 0.000 0.987 7 V HN 0.827 nan 8.190 nan 0.000 0.436 8 M N 5.152 124.576 119.600 -0.292 0.000 2.238 8 M HA 0.551 5.028 4.480 -0.005 0.000 0.350 8 M C -0.946 175.047 176.300 -0.511 0.000 1.138 8 M CA -0.617 54.238 55.300 -0.741 0.000 1.040 8 M CB 1.908 33.581 32.600 -1.545 0.000 1.639 8 M HN 0.343 nan 8.290 nan 0.000 0.451 9 V N 2.932 122.706 119.914 -0.233 0.000 2.357 9 V HA 0.283 4.401 4.120 -0.005 0.000 0.284 9 V C -0.228 176.103 176.094 0.395 0.000 1.018 9 V CA -0.870 61.450 62.300 0.033 0.000 0.841 9 V CB 0.642 32.521 31.823 0.093 0.000 0.991 9 V HN 0.910 nan 8.190 nan 0.000 0.437 10 H N 2.775 122.082 119.070 0.395 0.000 2.534 10 H HA 0.803 5.356 4.556 -0.005 0.000 0.364 10 H C 0.505 176.019 175.328 0.309 0.000 1.328 10 H CA 0.124 56.386 56.048 0.357 0.000 1.415 10 H CB 0.811 30.694 29.762 0.202 0.000 1.573 10 H HN 0.652 nan 8.280 nan 0.000 0.601 11 G N -0.457 108.620 108.800 0.462 0.000 2.671 11 G HA2 0.388 4.345 3.960 -0.005 0.000 0.275 11 G HA3 0.388 4.345 3.960 -0.005 0.000 0.275 11 G C -0.344 174.747 174.900 0.319 0.000 1.368 11 G CA -1.215 44.044 45.100 0.264 0.000 1.044 11 G HN 0.726 nan 8.290 nan 0.000 0.543 12 I N 1.327 121.984 120.570 0.145 0.000 2.742 12 I HA 0.183 4.350 4.170 -0.005 0.000 0.287 12 I C 1.576 177.763 176.117 0.117 0.000 1.186 12 I CA 1.705 63.070 61.300 0.109 0.000 1.417 12 I CB 0.343 38.363 38.000 0.034 0.000 1.377 12 I HN 0.900 nan 8.210 nan 0.000 0.556 13 G N 4.203 113.075 108.800 0.119 0.000 2.184 13 G HA2 -0.214 3.744 3.960 -0.005 0.000 0.264 13 G HA3 -0.214 3.744 3.960 -0.005 0.000 0.264 13 G C 0.576 175.476 174.900 -0.001 0.000 0.975 13 G CA 0.061 45.198 45.100 0.062 0.000 0.642 13 G HN 0.957 nan 8.290 nan 0.000 0.536 14 G N -0.658 108.137 108.800 -0.009 0.000 2.508 14 G HA2 0.881 4.838 3.960 -0.005 0.000 0.278 14 G HA3 0.881 4.838 3.960 -0.005 0.000 0.278 14 G C 0.086 174.523 174.900 -0.772 0.000 1.389 14 G CA 0.666 45.631 45.100 -0.224 0.000 1.050 14 G HN 1.777 nan 8.290 nan 0.000 0.522 15 A N -2.288 120.093 122.820 -0.732 0.000 2.601 15 A HA 0.591 4.908 4.320 -0.005 0.000 0.291 15 A C 1.008 178.504 177.584 -0.146 0.000 1.075 15 A CA 0.577 52.273 52.037 -0.567 0.000 0.671 15 A CB 0.522 19.377 19.000 -0.241 0.000 1.277 15 A HN 1.563 nan 8.150 nan 0.000 0.417 16 S N 0.266 115.981 115.700 0.025 0.000 2.419 16 S HA -0.191 4.276 4.470 -0.005 0.000 0.235 16 S C 1.704 176.400 174.600 0.161 0.000 1.019 16 S CA 2.107 60.408 58.200 0.169 0.000 0.982 16 S CB -0.827 62.421 63.200 0.080 0.000 0.789 16 S HN 1.919 nan 8.310 nan 0.000 0.490 17 S N 2.297 118.026 115.700 0.048 0.000 2.547 17 S HA 0.001 4.469 4.470 -0.005 0.000 0.235 17 S C 1.435 176.041 174.600 0.009 0.000 0.980 17 S CA 0.593 58.816 58.200 0.039 0.000 0.941 17 S CB -0.639 62.569 63.200 0.012 0.000 0.763 17 S HN 0.482 nan 8.310 nan 0.000 0.532 18 N N 1.238 119.881 118.700 -0.095 0.000 2.381 18 N HA 0.051 4.788 4.740 -0.005 0.000 0.182 18 N C 0.182 175.436 175.510 -0.425 0.000 1.025 18 N CA 0.807 53.694 53.050 -0.271 0.000 0.888 18 N CB -0.476 37.707 38.487 -0.506 0.000 0.965 18 N HN 0.539 nan 8.380 nan 0.000 0.438 19 F N 0.326 120.251 119.950 -0.042 0.000 2.645 19 F HA 0.361 4.885 4.527 -0.005 0.000 0.300 19 F C 1.800 177.534 175.800 -0.110 0.000 1.115 19 F CA -0.587 57.345 58.000 -0.114 0.000 1.355 19 F CB -0.337 38.611 39.000 -0.086 0.000 1.026 19 F HN -0.066 nan 8.300 nan 0.000 0.536 20 A N 0.524 123.391 122.820 0.078 0.000 1.908 20 A HA -0.095 4.223 4.320 -0.005 0.000 0.218 20 A C 2.607 180.215 177.584 0.040 0.000 1.181 20 A CA 1.977 54.070 52.037 0.094 0.000 0.627 20 A CB -1.290 17.808 19.000 0.162 0.000 0.818 20 A HN 0.436 nan 8.150 nan 0.000 0.445 21 G N -0.235 108.525 108.800 -0.066 0.000 2.402 21 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.216 21 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.216 21 G C 1.531 176.245 174.900 -0.311 0.000 1.162 21 G CA 1.055 46.077 45.100 -0.130 0.000 0.777 21 G HN 0.469 nan 8.290 nan 0.000 0.539 22 I N 0.221 120.605 120.570 -0.310 0.000 2.315 22 I HA -0.128 4.039 4.170 -0.005 0.000 0.248 22 I C 2.815 178.791 176.117 -0.235 0.000 1.117 22 I CA 1.063 62.178 61.300 -0.309 0.000 1.404 22 I CB -0.097 37.880 38.000 -0.039 0.000 1.071 22 I HN 0.112 nan 8.210 nan 0.000 0.419 23 K N 0.092 120.415 120.400 -0.129 0.000 2.026 23 K HA -0.176 4.141 4.320 -0.005 0.000 0.208 23 K C 2.366 178.893 176.600 -0.122 0.000 1.048 23 K CA 1.676 57.895 56.287 -0.115 0.000 0.929 23 K CB -0.294 32.176 32.500 -0.051 0.000 0.713 23 K HN 0.155 nan 8.250 nan 0.000 0.439 24 S N 0.456 116.097 115.700 -0.098 0.000 2.365 24 S HA -0.244 4.223 4.470 -0.005 0.000 0.225 24 S C 1.963 176.491 174.600 -0.120 0.000 1.039 24 S CA 1.456 59.612 58.200 -0.073 0.000 1.033 24 S CB -0.424 62.765 63.200 -0.018 0.000 0.887 24 S HN 0.402 nan 8.310 nan 0.000 0.447 25 Y N 1.937 122.021 120.300 -0.361 0.000 2.097 25 Y HA -0.094 4.453 4.550 -0.004 0.000 0.282 25 Y C 2.017 177.751 175.900 -0.277 0.000 1.152 25 Y CA 1.969 59.818 58.100 -0.417 0.000 1.136 25 Y CB -0.648 37.253 38.460 -0.931 0.000 0.975 25 Y HN 0.269 nan 8.280 nan 0.000 0.498 26 L N -0.982 119.982 121.223 -0.431 0.000 2.042 26 L HA -0.253 4.085 4.340 -0.005 0.000 0.210 26 L C 2.386 179.178 176.870 -0.131 0.000 1.076 26 L CA 1.342 55.892 54.840 -0.483 0.000 0.749 26 L CB -0.880 40.813 42.059 -0.611 0.000 0.893 26 L HN 0.161 nan 8.230 nan 0.000 0.432 27 V N -0.050 119.807 119.914 -0.095 0.000 2.407 27 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 27 V C 2.678 178.752 176.094 -0.034 0.000 1.055 27 V CA 2.034 64.332 62.300 -0.004 0.000 1.049 27 V CB -0.603 31.206 31.823 -0.023 0.000 0.662 27 V HN 0.659 nan 8.190 nan 0.000 0.455 28 S N -0.620 115.006 115.700 -0.123 0.000 2.474 28 S HA -0.170 4.297 4.470 -0.005 0.000 0.235 28 S C 1.641 176.167 174.600 -0.123 0.000 0.997 28 S CA 0.846 58.976 58.200 -0.116 0.000 0.949 28 S CB -0.230 62.892 63.200 -0.131 0.000 0.766 28 S HN 0.592 nan 8.310 nan 0.000 0.517 29 Q N 0.346 120.055 119.800 -0.152 0.000 2.280 29 Q HA 0.341 4.678 4.340 -0.005 0.000 0.201 29 Q C 1.327 177.413 176.000 0.143 0.000 0.890 29 Q CA 0.653 56.441 55.803 -0.025 0.000 0.947 29 Q CB 0.581 29.253 28.738 -0.109 0.000 1.081 29 Q HN 0.780 nan 8.270 nan 0.000 0.502 30 G N -0.829 108.039 108.800 0.114 0.000 2.255 30 G HA2 -0.159 3.798 3.960 -0.005 0.000 0.196 30 G HA3 -0.159 3.798 3.960 -0.005 0.000 0.196 30 G C -0.188 174.727 174.900 0.024 0.000 0.998 30 G CA -0.638 44.480 45.100 0.029 0.000 0.656 30 G HN 0.181 nan 8.290 nan 0.000 0.490 31 W N 1.503 122.770 121.300 -0.055 0.000 2.202 31 W HA 0.614 5.273 4.660 -0.003 0.000 0.332 31 W C 0.741 177.240 176.519 -0.034 0.000 1.263 31 W CA 0.486 57.805 57.345 -0.043 0.000 1.223 31 W CB 1.413 30.771 29.460 -0.170 0.000 1.128 31 W HN 0.193 nan 8.180 nan 0.000 0.573 32 S N 2.621 118.417 115.700 0.161 0.000 2.489 32 S HA 0.120 4.587 4.470 -0.005 0.000 0.277 32 S C 1.237 175.869 174.600 0.054 0.000 1.230 32 S CA -0.484 57.760 58.200 0.074 0.000 1.053 32 S CB 0.814 64.039 63.200 0.040 0.000 0.955 32 S HN 0.538 nan 8.310 nan 0.000 0.488 33 R N 2.829 123.336 120.500 0.011 0.000 2.105 33 R HA -0.139 4.198 4.340 -0.005 0.000 0.239 33 R C 1.003 177.244 176.300 -0.099 0.000 1.135 33 R CA 2.334 58.413 56.100 -0.034 0.000 0.967 33 R CB -0.365 29.914 30.300 -0.035 0.000 0.861 33 R HN 0.851 nan 8.270 nan 0.000 0.442 34 D N -0.525 119.818 120.400 -0.094 0.000 2.363 34 D HA -0.089 4.548 4.640 -0.005 0.000 0.226 34 D C 0.550 176.701 176.300 -0.248 0.000 1.020 34 D CA 0.583 54.483 54.000 -0.167 0.000 0.892 34 D CB 0.185 40.934 40.800 -0.085 0.000 0.900 34 D HN 0.044 nan 8.370 nan 0.000 0.531 35 K N 0.084 120.402 120.400 -0.136 0.000 2.414 35 K HA 0.277 4.594 4.320 -0.005 0.000 0.204 35 K C -0.146 176.460 176.600 0.010 0.000 1.026 35 K CA -0.229 56.062 56.287 0.005 0.000 1.108 35 K CB 1.094 33.672 32.500 0.131 0.000 0.855 35 K HN 0.262 nan 8.250 nan 0.000 0.517 36 L N 1.683 122.782 121.223 -0.206 0.000 2.294 36 L HA 0.398 4.736 4.340 -0.005 0.000 0.283 36 L C -0.877 175.850 176.870 -0.239 0.000 1.015 36 L CA -0.922 53.853 54.840 -0.109 0.000 0.831 36 L CB 0.517 42.519 42.059 -0.096 0.000 1.217 36 L HN -0.046 nan 8.230 nan 0.000 0.420 37 Y N 1.746 122.060 120.300 0.023 0.000 2.487 37 Y HA 0.762 5.309 4.550 -0.005 0.000 0.337 37 Y C 0.262 176.197 175.900 0.057 0.000 1.076 37 Y CA -0.951 57.215 58.100 0.110 0.000 1.115 37 Y CB 2.098 40.676 38.460 0.197 0.000 1.235 37 Y HN 0.522 nan 8.280 nan 0.000 0.468 38 A N 1.624 124.581 122.820 0.228 0.000 2.402 38 A HA 0.604 4.921 4.320 -0.005 0.000 0.291 38 A C -1.301 176.089 177.584 -0.323 0.000 1.051 38 A CA -0.694 51.309 52.037 -0.058 0.000 0.716 38 A CB 1.021 20.035 19.000 0.023 0.000 1.223 38 A HN 0.621 nan 8.150 nan 0.000 0.425 39 V N 1.742 121.181 119.914 -0.793 0.000 3.133 39 V HA 0.411 4.528 4.120 -0.005 0.000 0.305 39 V C -0.657 175.031 176.094 -0.676 0.000 1.084 39 V CA -0.121 61.387 62.300 -1.320 0.000 1.089 39 V CB 1.427 32.325 31.823 -1.543 0.000 1.073 39 V HN 0.855 nan 8.190 nan 0.000 0.477 40 D N 3.093 123.135 120.400 -0.596 0.000 2.620 40 D HA 0.319 4.956 4.640 -0.005 0.000 0.252 40 D C -1.257 174.928 176.300 -0.191 0.000 1.207 40 D CA -0.017 53.874 54.000 -0.181 0.000 0.884 40 D CB 1.495 42.275 40.800 -0.032 0.000 1.262 40 D HN 0.298 nan 8.370 nan 0.000 0.552 41 F N 2.010 122.059 119.950 0.164 0.000 2.385 41 F HA 0.250 4.774 4.527 -0.005 0.000 0.336 41 F C 1.638 177.440 175.800 0.004 0.000 1.100 41 F CA -0.995 56.930 58.000 -0.125 0.000 1.116 41 F CB 0.741 39.581 39.000 -0.267 0.000 1.166 41 F HN 0.472 nan 8.300 nan 0.000 0.511 42 W N -0.172 121.290 121.300 0.270 0.000 2.942 42 W HA 0.102 4.760 4.660 -0.005 0.000 0.263 42 W C -0.050 176.552 176.519 0.139 0.000 1.296 42 W CA -0.066 57.378 57.345 0.164 0.000 1.504 42 W CB -0.276 29.252 29.460 0.114 0.000 1.096 42 W HN 0.335 nan 8.180 nan 0.000 0.639 43 D N 2.897 123.252 120.400 -0.075 0.000 2.359 43 D HA 0.019 4.656 4.640 -0.005 0.000 0.250 43 D C 1.139 177.468 176.300 0.048 0.000 1.264 43 D CA 0.272 54.262 54.000 -0.016 0.000 0.911 43 D CB 1.082 41.645 40.800 -0.394 0.000 1.056 43 D HN -0.239 nan 8.370 nan 0.000 0.499 44 K N 1.761 122.238 120.400 0.128 0.000 2.515 44 K HA -0.049 4.268 4.320 -0.005 0.000 0.196 44 K C 1.581 178.210 176.600 0.049 0.000 1.038 44 K CA 0.565 56.910 56.287 0.098 0.000 0.967 44 K CB -0.211 32.349 32.500 0.100 0.000 0.780 44 K HN 0.528 nan 8.250 nan 0.000 0.483 45 T N -3.859 110.705 114.554 0.017 0.000 3.022 45 T HA 0.178 4.525 4.350 -0.005 0.000 0.250 45 T C 1.259 175.920 174.700 -0.064 0.000 1.060 45 T CA 0.523 62.614 62.100 -0.016 0.000 1.013 45 T CB 0.221 69.079 68.868 -0.016 0.000 0.982 45 T HN 0.225 nan 8.240 nan 0.000 0.508 46 G N 2.651 111.384 108.800 -0.112 0.000 2.221 46 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.265 46 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.265 46 G C 0.189 174.930 174.900 -0.264 0.000 1.041 46 G CA 0.395 45.366 45.100 -0.215 0.000 0.807 46 G HN 1.223 nan 8.290 nan 0.000 0.502 47 T N -1.989 112.428 114.554 -0.230 0.000 2.940 47 T HA 0.306 4.653 4.350 -0.005 0.000 0.309 47 T C 1.501 176.005 174.700 -0.326 0.000 1.056 47 T CA 0.244 62.216 62.100 -0.214 0.000 1.137 47 T CB 1.070 69.877 68.868 -0.102 0.000 0.976 47 T HN 0.097 nan 8.240 nan 0.000 0.547 48 N N 0.881 119.344 118.700 -0.395 0.000 2.223 48 N HA -0.119 4.618 4.740 -0.005 0.000 0.185 48 N C 1.337 176.448 175.510 -0.665 0.000 1.016 48 N CA 1.131 53.778 53.050 -0.672 0.000 0.863 48 N CB -0.796 37.021 38.487 -1.117 0.000 0.983 48 N HN 0.832 nan 8.380 nan 0.000 0.429 49 Y N 1.962 121.938 120.300 -0.539 0.000 2.069 49 Y HA -0.256 4.291 4.550 -0.005 0.000 0.278 49 Y C 1.819 177.625 175.900 -0.157 0.000 1.175 49 Y CA 1.885 59.822 58.100 -0.272 0.000 1.134 49 Y CB -0.217 38.144 38.460 -0.164 0.000 0.965 49 Y HN 0.069 nan 8.280 nan 0.000 0.498 50 N N -0.326 118.282 118.700 -0.153 0.000 2.387 50 N HA -0.053 4.685 4.740 -0.005 0.000 0.176 50 N C 1.355 176.598 175.510 -0.444 0.000 1.022 50 N CA 1.171 54.049 53.050 -0.287 0.000 0.883 50 N CB -0.495 37.813 38.487 -0.298 0.000 1.019 50 N HN 0.551 nan 8.380 nan 0.000 0.435 51 N N 0.472 118.829 118.700 -0.571 0.000 2.216 51 N HA -0.061 4.676 4.740 -0.005 0.000 0.183 51 N C 1.823 177.126 175.510 -0.344 0.000 1.017 51 N CA 0.774 53.342 53.050 -0.803 0.000 0.861 51 N CB -0.009 37.611 38.487 -1.444 0.000 0.986 51 N HN 0.176 nan 8.380 nan 0.000 0.428 52 G N 2.351 111.056 108.800 -0.159 0.000 2.514 52 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.217 52 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.217 52 G C -0.826 174.147 174.900 0.121 0.000 1.198 52 G CA 0.763 45.965 45.100 0.169 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 2.121 179.464 177.300 0.072 0.000 1.150 53 P CA 0.704 63.851 63.100 0.079 0.000 0.837 53 P CB -0.049 31.678 31.700 0.046 0.000 0.786 54 V N -0.476 119.480 119.914 0.070 0.000 2.343 54 V HA -0.209 3.909 4.120 -0.005 0.000 0.247 54 V C 2.341 178.505 176.094 0.116 0.000 1.051 54 V CA 1.546 63.926 62.300 0.133 0.000 1.036 54 V CB -1.185 30.729 31.823 0.152 0.000 0.654 54 V HN 0.068 nan 8.190 nan 0.000 0.451 55 L N 0.168 121.455 121.223 0.106 0.000 2.046 55 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 55 L C 2.636 179.323 176.870 -0.305 0.000 1.077 55 L CA 2.390 57.192 54.840 -0.062 0.000 0.747 55 L CB -0.841 41.168 42.059 -0.084 0.000 0.896 55 L HN 0.349 nan 8.230 nan 0.000 0.432 56 S N -0.498 114.991 115.700 -0.352 0.000 2.359 56 S HA -0.232 4.236 4.470 -0.005 0.000 0.224 56 S C 2.201 176.777 174.600 -0.040 0.000 1.035 56 S CA 1.515 59.561 58.200 -0.258 0.000 1.018 56 S CB -0.248 63.010 63.200 0.096 0.000 0.876 56 S HN 0.570 nan 8.310 nan 0.000 0.448 57 R N -0.862 119.655 120.500 0.028 0.000 2.092 57 R HA -0.027 4.310 4.340 -0.005 0.000 0.231 57 R C 2.141 178.467 176.300 0.044 0.000 1.119 57 R CA 1.586 57.719 56.100 0.054 0.000 0.970 57 R CB -0.592 29.763 30.300 0.092 0.000 0.864 57 R HN 0.522 nan 8.270 nan 0.000 0.440 58 F N 1.170 121.067 119.950 -0.088 0.000 2.102 58 F HA -0.201 4.323 4.527 -0.005 0.000 0.298 58 F C 2.101 177.813 175.800 -0.147 0.000 1.105 58 F CA 1.267 59.200 58.000 -0.111 0.000 1.239 58 F CB -0.205 38.711 39.000 -0.139 0.000 0.991 58 F HN -0.284 nan 8.300 nan 0.000 0.474 59 V N 0.073 119.952 119.914 -0.059 0.000 2.343 59 V HA -0.317 3.800 4.120 -0.005 0.000 0.247 59 V C 2.339 178.343 176.094 -0.150 0.000 1.051 59 V CA 2.076 64.304 62.300 -0.119 0.000 1.036 59 V CB -0.811 31.007 31.823 -0.008 0.000 0.654 59 V HN 0.333 nan 8.190 nan 0.000 0.451 60 Q N 0.789 120.541 119.800 -0.080 0.000 2.096 60 Q HA -0.249 4.088 4.340 -0.005 0.000 0.204 60 Q C 2.189 178.108 176.000 -0.136 0.000 0.982 60 Q CA 2.257 58.022 55.803 -0.065 0.000 0.850 60 Q CB -0.467 28.263 28.738 -0.015 0.000 0.901 60 Q HN 0.660 nan 8.270 nan 0.000 0.422 61 K N -1.055 119.223 120.400 -0.204 0.000 2.057 61 K HA -0.107 4.210 4.320 -0.005 0.000 0.207 61 K C 1.830 178.222 176.600 -0.347 0.000 1.049 61 K CA 1.467 57.603 56.287 -0.252 0.000 0.931 61 K CB -0.115 32.207 32.500 -0.297 0.000 0.714 61 K HN 0.140 nan 8.250 nan 0.000 0.440 62 V N 1.852 121.450 119.914 -0.528 0.000 2.343 62 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 62 V C 2.349 178.229 176.094 -0.357 0.000 1.051 62 V CA 1.687 63.596 62.300 -0.652 0.000 1.036 62 V CB -0.381 30.931 31.823 -0.851 0.000 0.654 62 V HN 0.333 nan 8.190 nan 0.000 0.451 63 L N -0.312 120.770 121.223 -0.234 0.000 2.046 63 L HA -0.180 4.157 4.340 -0.005 0.000 0.208 63 L C 2.418 179.227 176.870 -0.102 0.000 1.077 63 L CA 1.626 56.389 54.840 -0.129 0.000 0.747 63 L CB -0.826 41.187 42.059 -0.077 0.000 0.896 63 L HN 0.340 nan 8.230 nan 0.000 0.432 64 D N 0.081 120.417 120.400 -0.107 0.000 2.117 64 D HA -0.175 4.462 4.640 -0.005 0.000 0.197 64 D C 2.097 178.355 176.300 -0.069 0.000 0.987 64 D CA 1.267 55.222 54.000 -0.075 0.000 0.829 64 D CB -0.042 40.716 40.800 -0.070 0.000 0.961 64 D HN 0.473 nan 8.370 nan 0.000 0.460 65 E N -0.074 120.069 120.200 -0.094 0.000 2.076 65 E HA -0.087 4.260 4.350 -0.005 0.000 0.190 65 E C 2.177 178.760 176.600 -0.029 0.000 0.979 65 E CA 1.400 57.765 56.400 -0.058 0.000 0.807 65 E CB -0.089 29.574 29.700 -0.062 0.000 0.761 65 E HN 0.344 nan 8.360 nan 0.000 0.454 66 T N -2.593 111.935 114.554 -0.044 0.000 3.014 66 T HA 0.140 4.487 4.350 -0.005 0.000 0.263 66 T C 1.731 176.424 174.700 -0.011 0.000 1.078 66 T CA 0.675 62.773 62.100 -0.004 0.000 1.135 66 T CB 0.211 69.082 68.868 0.005 0.000 0.895 66 T HN 0.318 nan 8.240 nan 0.000 0.480 67 G N 1.492 110.276 108.800 -0.028 0.000 2.159 67 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.256 67 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.256 67 G C 0.311 175.199 174.900 -0.018 0.000 0.977 67 G CA 0.080 45.167 45.100 -0.021 0.000 0.652 67 G HN 1.186 nan 8.290 nan 0.000 0.531 68 A N -0.224 122.584 122.820 -0.019 0.000 2.366 68 A HA 0.695 5.013 4.320 -0.005 0.000 0.249 68 A C 1.340 178.915 177.584 -0.015 0.000 1.084 68 A CA 1.127 53.157 52.037 -0.011 0.000 0.794 68 A CB 0.508 19.507 19.000 -0.001 0.000 1.034 68 A HN 0.511 nan 8.150 nan 0.000 0.491 69 K N -0.070 120.325 120.400 -0.009 0.000 2.186 69 K HA 0.028 4.345 4.320 -0.005 0.000 0.202 69 K C 0.048 176.645 176.600 -0.005 0.000 1.052 69 K CA 1.126 57.407 56.287 -0.009 0.000 0.965 69 K CB -0.060 32.435 32.500 -0.008 0.000 0.746 69 K HN 0.670 nan 8.250 nan 0.000 0.457 70 K N 0.283 120.683 120.400 0.001 0.000 2.533 70 K HA 0.249 4.567 4.320 -0.005 0.000 0.272 70 K C -1.200 175.411 176.600 0.018 0.000 0.985 70 K CA -0.919 55.372 56.287 0.008 0.000 0.876 70 K CB 2.507 35.010 32.500 0.005 0.000 1.452 70 K HN -0.054 nan 8.250 nan 0.000 0.439 71 V N -2.107 117.823 119.914 0.027 0.000 2.994 71 V HA 0.613 4.730 4.120 -0.005 0.000 0.318 71 V C -0.873 175.248 176.094 0.046 0.000 1.085 71 V CA -0.690 61.634 62.300 0.040 0.000 0.998 71 V CB 1.866 33.706 31.823 0.029 0.000 1.063 71 V HN 0.600 nan 8.190 nan 0.000 0.447 72 D N 0.999 121.434 120.400 0.058 0.000 2.272 72 D HA 0.721 5.358 4.640 -0.005 0.000 0.247 72 D C -0.658 175.656 176.300 0.023 0.000 0.990 72 D CA -0.084 53.938 54.000 0.037 0.000 0.931 72 D CB 2.202 43.041 40.800 0.064 0.000 1.195 72 D HN 0.654 nan 8.370 nan 0.000 0.477 73 I N 0.591 121.161 120.570 -0.001 0.000 2.582 73 I HA 0.325 4.492 4.170 -0.005 0.000 0.292 73 I C -0.828 175.272 176.117 -0.028 0.000 1.066 73 I CA -1.006 60.290 61.300 -0.005 0.000 1.053 73 I CB 2.390 40.418 38.000 0.046 0.000 1.241 73 I HN -0.104 nan 8.210 nan 0.000 0.421 74 V N 4.874 124.739 119.914 -0.081 0.000 2.407 74 V HA 0.728 4.845 4.120 -0.005 0.000 0.291 74 V C -0.046 176.039 176.094 -0.014 0.000 1.018 74 V CA -0.410 61.854 62.300 -0.061 0.000 0.842 74 V CB 1.436 33.174 31.823 -0.143 0.000 0.996 74 V HN 0.825 nan 8.190 nan 0.000 0.426 75 A N 3.632 126.528 122.820 0.127 0.000 2.365 75 A HA 0.779 5.096 4.320 -0.005 0.000 0.318 75 A C -0.910 176.868 177.584 0.324 0.000 1.091 75 A CA -0.579 51.596 52.037 0.229 0.000 0.763 75 A CB 1.306 20.414 19.000 0.180 0.000 1.248 75 A HN 0.939 nan 8.150 nan 0.000 0.442 76 H N 1.744 120.970 119.070 0.260 0.000 2.495 76 H HA 0.536 5.089 4.556 -0.005 0.000 0.348 76 H C 0.786 176.196 175.328 0.137 0.000 1.113 76 H CA 0.506 56.644 56.048 0.150 0.000 1.195 76 H CB 1.594 31.395 29.762 0.065 0.000 1.521 76 H HN 1.073 nan 8.280 nan 0.000 0.509 77 S N 2.559 118.073 115.700 -0.311 0.000 4.112 77 S HA -0.383 4.084 4.470 -0.005 0.000 0.602 77 S C 1.574 176.158 174.600 -0.027 0.000 1.939 77 S CA 1.954 60.051 58.200 -0.172 0.000 4.230 77 S CB -0.969 62.066 63.200 -0.274 0.000 0.245 77 S HN 0.817 nan 8.310 nan 0.000 0.530 78 M N 2.412 121.999 119.600 -0.022 0.000 2.358 78 M HA 0.125 4.602 4.480 -0.005 0.000 0.264 78 M C 1.809 178.108 176.300 -0.000 0.000 1.064 78 M CA 2.476 57.763 55.300 -0.022 0.000 1.093 78 M CB -1.165 31.408 32.600 -0.045 0.000 1.401 78 M HN 0.588 nan 8.290 nan 0.000 0.440 79 G N -0.939 107.896 108.800 0.059 0.000 2.450 79 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.220 79 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.220 79 G C 1.484 176.458 174.900 0.124 0.000 1.130 79 G CA 0.745 45.920 45.100 0.124 0.000 0.760 79 G HN 0.618 nan 8.290 nan 0.000 0.557 80 G N 1.095 109.963 108.800 0.112 0.000 2.404 80 G HA2 0.055 4.012 3.960 -0.005 0.000 0.215 80 G HA3 0.055 4.012 3.960 -0.005 0.000 0.215 80 G C 2.068 177.040 174.900 0.120 0.000 1.174 80 G CA 1.486 46.663 45.100 0.128 0.000 0.780 80 G HN 0.605 nan 8.290 nan 0.000 0.537 81 A N 1.397 124.263 122.820 0.076 0.000 1.908 81 A HA -0.126 4.191 4.320 -0.005 0.000 0.218 81 A C 2.294 179.942 177.584 0.106 0.000 1.181 81 A CA 2.001 54.083 52.037 0.075 0.000 0.627 81 A CB -0.508 18.501 19.000 0.015 0.000 0.818 81 A HN 0.353 nan 8.150 nan 0.000 0.445 82 N N -0.216 118.510 118.700 0.043 0.000 2.120 82 N HA -0.108 4.630 4.740 -0.005 0.000 0.188 82 N C 1.731 177.367 175.510 0.210 0.000 1.024 82 N CA 1.936 55.008 53.050 0.036 0.000 0.852 82 N CB -0.927 37.471 38.487 -0.148 0.000 1.003 82 N HN 0.498 nan 8.380 nan 0.000 0.424 83 T N 1.879 116.560 114.554 0.212 0.000 2.746 83 T HA 0.020 4.367 4.350 -0.005 0.000 0.267 83 T C 2.138 177.023 174.700 0.307 0.000 1.039 83 T CA 0.615 62.885 62.100 0.283 0.000 1.142 83 T CB -0.217 68.789 68.868 0.231 0.000 0.866 83 T HN 0.131 nan 8.240 nan 0.000 0.444 84 L N -0.363 121.014 121.223 0.257 0.000 2.093 84 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 84 L C 2.345 179.359 176.870 0.240 0.000 1.085 84 L CA 1.346 56.319 54.840 0.222 0.000 0.755 84 L CB -0.523 41.640 42.059 0.174 0.000 0.904 84 L HN 0.288 nan 8.230 nan 0.000 0.435 85 Y N -0.339 120.077 120.300 0.192 0.000 2.163 85 Y HA -0.360 4.187 4.550 -0.005 0.000 0.288 85 Y C 2.675 178.733 175.900 0.262 0.000 1.136 85 Y CA 1.735 59.998 58.100 0.273 0.000 1.147 85 Y CB -0.460 38.113 38.460 0.189 0.000 0.987 85 Y HN 0.187 nan 8.280 nan 0.000 0.509 86 Y N 0.414 120.825 120.300 0.184 0.000 2.165 86 Y HA -0.253 4.294 4.550 -0.005 0.000 0.286 86 Y C 2.044 177.942 175.900 -0.003 0.000 1.155 86 Y CA 1.877 60.022 58.100 0.074 0.000 1.164 86 Y CB -0.788 37.752 38.460 0.134 0.000 0.978 86 Y HN 0.210 nan 8.280 nan 0.000 0.513 87 I N 0.177 120.633 120.570 -0.190 0.000 2.202 87 I HA -0.255 3.912 4.170 -0.005 0.000 0.242 87 I C 2.597 178.558 176.117 -0.261 0.000 1.091 87 I CA 1.843 62.958 61.300 -0.307 0.000 1.368 87 I CB -0.355 37.605 38.000 -0.066 0.000 1.058 87 I HN 0.157 nan 8.210 nan 0.000 0.410 88 K N 0.204 120.458 120.400 -0.243 0.000 2.067 88 K HA -0.097 4.220 4.320 -0.005 0.000 0.203 88 K C 1.880 178.118 176.600 -0.604 0.000 1.048 88 K CA 1.266 57.293 56.287 -0.434 0.000 0.954 88 K CB 0.034 32.205 32.500 -0.549 0.000 0.737 88 K HN 0.205 nan 8.250 nan 0.000 0.444 89 Y N 0.200 120.316 120.300 -0.307 0.000 2.497 89 Y HA 0.198 4.745 4.550 -0.005 0.000 0.265 89 Y C 1.104 176.803 175.900 -0.335 0.000 1.111 89 Y CA -0.375 57.500 58.100 -0.375 0.000 1.288 89 Y CB 0.522 38.606 38.460 -0.627 0.000 1.082 89 Y HN -0.067 nan 8.280 nan 0.000 0.536 90 L N -0.324 120.782 121.223 -0.196 0.000 2.783 90 L HA 0.185 4.522 4.340 -0.005 0.000 0.205 90 L C 0.994 177.801 176.870 -0.105 0.000 1.985 90 L CA -0.366 54.429 54.840 -0.076 0.000 2.546 90 L CB 0.138 42.253 42.059 0.093 0.000 2.829 90 L HN 0.027 nan 8.230 nan 0.000 0.614 91 D N -0.586 119.784 120.400 -0.050 0.000 2.368 91 D HA 0.010 4.647 4.640 -0.005 0.000 0.218 91 D C 1.245 177.385 176.300 -0.267 0.000 1.112 91 D CA 0.308 54.255 54.000 -0.089 0.000 0.834 91 D CB 0.305 41.124 40.800 0.032 0.000 0.953 91 D HN 0.572 nan 8.370 nan 0.000 0.505 92 G N 0.825 109.159 108.800 -0.776 0.000 2.650 92 G HA2 -0.047 3.910 3.960 -0.005 0.000 0.214 92 G HA3 -0.047 3.910 3.960 -0.005 0.000 0.214 92 G C 1.542 176.139 174.900 -0.505 0.000 1.136 92 G CA 0.379 44.764 45.100 -1.192 0.000 0.789 92 G HN 0.383 nan 8.290 nan 0.000 0.536 93 G N 1.579 110.177 108.800 -0.336 0.000 2.485 93 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.221 93 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.221 93 G C 1.313 176.138 174.900 -0.124 0.000 1.115 93 G CA 1.321 46.307 45.100 -0.191 0.000 0.751 93 G HN 0.662 nan 8.290 nan 0.000 0.567 94 N N -1.378 117.254 118.700 -0.112 0.000 2.235 94 N HA 0.183 4.920 4.740 -0.005 0.000 0.231 94 N C 0.775 176.257 175.510 -0.046 0.000 1.177 94 N CA -0.237 52.774 53.050 -0.065 0.000 0.874 94 N CB 0.466 38.924 38.487 -0.049 0.000 1.097 94 N HN 0.227 nan 8.380 nan 0.000 0.518 95 K N -0.218 120.151 120.400 -0.052 0.000 2.447 95 K HA 0.294 4.611 4.320 -0.005 0.000 0.205 95 K C -0.749 175.860 176.600 0.016 0.000 1.059 95 K CA -0.083 56.203 56.287 -0.002 0.000 1.065 95 K CB 1.603 34.133 32.500 0.050 0.000 0.885 95 K HN -0.034 nan 8.250 nan 0.000 0.545 96 V N 0.344 120.247 119.914 -0.017 0.000 2.735 96 V HA 0.462 4.579 4.120 -0.005 0.000 0.310 96 V C 0.162 176.227 176.094 -0.049 0.000 1.061 96 V CA -0.586 61.705 62.300 -0.015 0.000 0.913 96 V CB 1.680 33.492 31.823 -0.018 0.000 1.005 96 V HN 0.168 nan 8.190 nan 0.000 0.428 97 A N 3.389 126.183 122.820 -0.043 0.000 2.042 97 A HA 0.413 4.730 4.320 -0.005 0.000 0.207 97 A C 0.654 178.180 177.584 -0.097 0.000 1.598 97 A CA 0.187 52.193 52.037 -0.050 0.000 0.818 97 A CB 0.130 19.126 19.000 -0.008 0.000 1.169 97 A HN 0.683 nan 8.150 nan 0.000 0.548 98 N N 0.053 118.710 118.700 -0.071 0.000 2.400 98 N HA 0.530 5.268 4.740 -0.005 0.000 0.288 98 N C -1.493 173.937 175.510 -0.133 0.000 1.024 98 N CA -0.039 52.954 53.050 -0.096 0.000 0.894 98 N CB 2.216 40.699 38.487 -0.006 0.000 1.173 98 N HN 0.061 nan 8.380 nan 0.000 0.487 99 V N 1.824 121.602 119.914 -0.227 0.000 2.540 99 V HA 0.496 4.613 4.120 -0.005 0.000 0.302 99 V C -0.311 175.765 176.094 -0.030 0.000 1.035 99 V CA -0.742 61.458 62.300 -0.166 0.000 0.873 99 V CB 2.171 33.787 31.823 -0.345 0.000 0.992 99 V HN 0.318 nan 8.190 nan 0.000 0.428 100 V N 3.524 123.455 119.914 0.028 0.000 2.525 100 V HA 0.599 4.716 4.120 -0.005 0.000 0.299 100 V C 0.026 176.181 176.094 0.103 0.000 1.034 100 V CA -0.481 61.858 62.300 0.065 0.000 0.863 100 V CB 2.232 34.070 31.823 0.026 0.000 0.999 100 V HN 1.011 nan 8.190 nan 0.000 0.423 101 T N 3.277 117.915 114.554 0.140 0.000 2.855 101 T HA 0.830 5.177 4.350 -0.005 0.000 0.281 101 T C -0.756 174.037 174.700 0.155 0.000 1.007 101 T CA -0.701 61.496 62.100 0.162 0.000 1.009 101 T CB 1.497 70.472 68.868 0.177 0.000 0.983 101 T HN 0.389 nan 8.240 nan 0.000 0.455 102 L N 2.515 123.847 121.223 0.181 0.000 2.316 102 L HA 0.630 4.967 4.340 -0.005 0.000 0.280 102 L C 1.212 178.208 176.870 0.210 0.000 1.006 102 L CA -0.992 53.954 54.840 0.177 0.000 0.836 102 L CB 1.157 43.322 42.059 0.178 0.000 1.221 102 L HN 1.145 nan 8.230 nan 0.000 0.418 103 G N 2.251 111.167 108.800 0.194 0.000 2.341 103 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.292 103 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.292 103 G C 0.563 175.559 174.900 0.160 0.000 1.021 103 G CA 0.223 45.448 45.100 0.209 0.000 0.905 103 G HN 0.961 nan 8.290 nan 0.000 0.508 104 G N -0.778 108.102 108.800 0.133 0.000 2.398 104 G HA2 0.612 4.569 3.960 -0.005 0.000 0.246 104 G HA3 0.612 4.569 3.960 -0.005 0.000 0.246 104 G C 0.748 175.671 174.900 0.039 0.000 1.289 104 G CA 0.400 45.553 45.100 0.090 0.000 0.869 104 G HN 1.572 nan 8.290 nan 0.000 0.543 105 A N 2.870 125.698 122.820 0.014 0.000 3.117 105 A HA 0.188 4.505 4.320 -0.005 0.000 0.255 105 A C 1.681 179.267 177.584 0.003 0.000 1.583 105 A CA -0.488 51.535 52.037 -0.023 0.000 1.234 105 A CB -0.469 18.505 19.000 -0.043 0.000 1.076 105 A HN 0.624 nan 8.150 nan 0.000 0.653 106 N N 1.345 120.058 118.700 0.020 0.000 2.094 106 N HA -0.178 4.559 4.740 -0.005 0.000 0.191 106 N C 1.361 176.892 175.510 0.035 0.000 1.023 106 N CA 1.211 54.285 53.050 0.040 0.000 0.857 106 N CB -0.206 38.306 38.487 0.042 0.000 1.013 106 N HN 0.576 nan 8.380 nan 0.000 0.426 107 R N 0.753 121.265 120.500 0.020 0.000 2.357 107 R HA 0.082 4.419 4.340 -0.005 0.000 0.202 107 R C 1.480 177.802 176.300 0.037 0.000 1.047 107 R CA 0.143 56.262 56.100 0.032 0.000 1.034 107 R CB -0.239 30.086 30.300 0.041 0.000 0.875 107 R HN 0.342 nan 8.270 nan 0.000 0.473 108 L N -0.443 120.796 121.223 0.028 0.000 2.554 108 L HA -0.018 4.319 4.340 -0.005 0.000 0.226 108 L C 1.309 178.205 176.870 0.044 0.000 1.137 108 L CA 0.864 55.714 54.840 0.018 0.000 0.863 108 L CB 0.052 42.105 42.059 -0.010 0.000 0.985 108 L HN 0.110 nan 8.230 nan 0.000 0.451 109 T N -2.898 111.707 114.554 0.084 0.000 3.138 109 T HA 0.083 4.430 4.350 -0.005 0.000 0.245 109 T C 0.582 175.388 174.700 0.177 0.000 0.982 109 T CA 0.395 62.595 62.100 0.166 0.000 1.134 109 T CB 0.901 69.902 68.868 0.222 0.000 1.032 109 T HN 0.147 nan 8.240 nan 0.000 0.442 110 T N -0.702 113.918 114.554 0.110 0.000 2.840 110 T HA 0.532 4.879 4.350 -0.005 0.000 0.317 110 T C 0.028 174.742 174.700 0.022 0.000 1.401 110 T CA 0.031 62.173 62.100 0.071 0.000 1.028 110 T CB 1.491 70.388 68.868 0.048 0.000 1.317 110 T HN 0.133 nan 8.240 nan 0.000 0.495 111 G N 1.661 110.465 108.800 0.006 0.000 3.126 111 G HA2 0.298 4.255 3.960 -0.005 0.000 0.224 111 G HA3 0.298 4.255 3.960 -0.005 0.000 0.224 111 G C 0.046 174.922 174.900 -0.041 0.000 1.142 111 G CA -0.107 44.987 45.100 -0.011 0.000 0.759 111 G HN 0.563 nan 8.290 nan 0.000 0.550 112 K N 0.609 120.971 120.400 -0.063 0.000 2.345 112 K HA 0.590 4.907 4.320 -0.005 0.000 0.255 112 K C -0.653 175.834 176.600 -0.189 0.000 0.934 112 K CA -0.799 55.427 56.287 -0.101 0.000 0.801 112 K CB 2.579 35.036 32.500 -0.072 0.000 1.137 112 K HN 0.027 nan 8.250 nan 0.000 0.424 113 A N 4.476 127.122 122.820 -0.291 0.000 2.476 113 A HA 0.214 4.531 4.320 -0.005 0.000 0.275 113 A C -2.267 175.077 177.584 -0.400 0.000 1.133 113 A CA -1.010 50.653 52.037 -0.624 0.000 0.797 113 A CB -0.662 17.868 19.000 -0.784 0.000 1.081 113 A HN 0.325 nan 8.150 nan 0.000 0.510 114 P HA 0.127 nan 4.420 nan 0.000 0.266 114 P C -2.038 175.315 177.300 0.088 0.000 1.215 114 P CA -0.915 62.143 63.100 -0.071 0.000 0.763 114 P CB 0.495 32.171 31.700 -0.041 0.000 0.806 115 P HA -0.023 nan 4.420 nan 0.000 0.221 115 P C 0.593 177.929 177.300 0.060 0.000 1.150 115 P CA 1.302 64.449 63.100 0.079 0.000 0.800 115 P CB -0.104 31.611 31.700 0.026 0.000 0.787 116 G N -1.526 107.283 108.800 0.015 0.000 2.549 116 G HA2 -0.077 3.881 3.960 -0.005 0.000 0.404 116 G HA3 -0.077 3.881 3.960 -0.005 0.000 0.404 116 G C 0.273 175.147 174.900 -0.043 0.000 1.292 116 G CA 0.002 45.088 45.100 -0.024 0.000 0.935 116 G HN 0.140 nan 8.290 nan 0.000 0.512 117 T N -2.848 111.673 114.554 -0.055 0.000 3.132 117 T HA 0.409 4.756 4.350 -0.005 0.000 0.274 117 T C 0.029 174.706 174.700 -0.037 0.000 1.011 117 T CA 0.910 62.980 62.100 -0.050 0.000 0.899 117 T CB 0.644 69.473 68.868 -0.064 0.000 1.089 117 T HN 0.646 nan 8.240 nan 0.000 0.543 118 D N 2.577 122.959 120.400 -0.031 0.000 2.396 118 D HA 0.330 4.967 4.640 -0.005 0.000 0.225 118 D C -1.729 174.561 176.300 -0.016 0.000 1.121 118 D CA -2.427 51.559 54.000 -0.024 0.000 0.853 118 D CB 1.946 42.733 40.800 -0.023 0.000 1.043 118 D HN -0.000 nan 8.370 nan 0.000 0.500 119 P HA -0.042 nan 4.420 nan 0.000 0.225 119 P C 0.672 177.967 177.300 -0.008 0.000 1.148 119 P CA 0.655 63.748 63.100 -0.011 0.000 0.779 119 P CB 0.377 32.070 31.700 -0.011 0.000 0.780 120 N N -1.221 117.474 118.700 -0.008 0.000 2.392 120 N HA -0.002 4.735 4.740 -0.005 0.000 0.177 120 N C 0.589 176.096 175.510 -0.005 0.000 1.066 120 N CA 0.506 53.553 53.050 -0.007 0.000 0.895 120 N CB 0.442 38.924 38.487 -0.008 0.000 0.988 120 N HN 0.299 nan 8.380 nan 0.000 0.457 121 Q N 0.573 120.369 119.800 -0.006 0.000 2.281 121 Q HA 0.204 4.541 4.340 -0.005 0.000 0.263 121 Q C -1.566 174.433 176.000 -0.001 0.000 0.989 121 Q CA -0.544 55.257 55.803 -0.003 0.000 0.852 121 Q CB 2.018 30.752 28.738 -0.006 0.000 1.337 121 Q HN -0.125 nan 8.270 nan 0.000 0.418 122 K N 4.166 124.571 120.400 0.008 0.000 2.249 122 K HA 0.375 4.692 4.320 -0.005 0.000 0.280 122 K C -0.424 176.187 176.600 0.018 0.000 1.033 122 K CA -0.395 55.905 56.287 0.022 0.000 0.946 122 K CB 0.679 33.200 32.500 0.035 0.000 1.005 122 K HN 0.595 nan 8.250 nan 0.000 0.469 123 I N 5.764 126.352 120.570 0.030 0.000 2.471 123 I HA 0.054 4.221 4.170 -0.005 0.000 0.286 123 I C -0.055 176.048 176.117 -0.024 0.000 1.079 123 I CA -0.199 61.071 61.300 -0.050 0.000 1.398 123 I CB 0.424 38.383 38.000 -0.068 0.000 1.403 123 I HN 0.387 nan 8.210 nan 0.000 0.530 124 L N 7.139 128.278 121.223 -0.141 0.000 2.322 124 L HA 0.481 4.818 4.340 -0.005 0.000 0.279 124 L C -1.027 175.736 176.870 -0.178 0.000 1.036 124 L CA -0.729 54.098 54.840 -0.022 0.000 0.807 124 L CB 1.068 43.132 42.059 0.008 0.000 1.226 124 L HN 0.406 nan 8.230 nan 0.000 0.433 125 Y N 0.005 120.328 120.300 0.039 0.000 2.499 125 Y HA 0.540 5.088 4.550 -0.004 0.000 0.347 125 Y C -0.017 175.912 175.900 0.049 0.000 0.987 125 Y CA -0.886 57.242 58.100 0.046 0.000 1.044 125 Y CB 2.498 40.986 38.460 0.048 0.000 1.245 125 Y HN 0.347 nan 8.280 nan 0.000 0.461 126 T N 1.393 116.071 114.554 0.207 0.000 2.949 126 T HA 0.322 4.670 4.350 -0.005 0.000 0.300 126 T C -0.956 173.832 174.700 0.147 0.000 0.988 126 T CA -0.818 61.363 62.100 0.136 0.000 0.993 126 T CB 1.133 70.046 68.868 0.076 0.000 0.984 126 T HN 0.496 nan 8.240 nan 0.000 0.442 127 S N 4.051 119.843 115.700 0.154 0.000 2.498 127 S HA 0.643 5.110 4.470 -0.005 0.000 0.324 127 S C -0.266 174.413 174.600 0.132 0.000 1.071 127 S CA -0.709 57.609 58.200 0.196 0.000 1.113 127 S CB -0.153 63.204 63.200 0.262 0.000 0.976 127 S HN 0.568 nan 8.310 nan 0.000 0.462 128 I N 6.281 126.896 120.570 0.074 0.000 2.359 128 I HA 0.520 4.687 4.170 -0.005 0.000 0.294 128 I C -0.930 175.190 176.117 0.004 0.000 0.987 128 I CA -0.952 60.283 61.300 -0.108 0.000 1.225 128 I CB 1.174 39.131 38.000 -0.073 0.000 1.366 128 I HN 0.701 nan 8.210 nan 0.000 0.466 129 Y N 2.551 122.842 120.300 -0.015 0.000 2.552 129 Y HA 0.646 5.193 4.550 -0.004 0.000 0.337 129 Y C -0.678 175.191 175.900 -0.052 0.000 1.094 129 Y CA -1.237 56.856 58.100 -0.013 0.000 1.028 129 Y CB 1.244 39.701 38.460 -0.005 0.000 1.321 129 Y HN 0.406 nan 8.280 nan 0.000 0.456 130 S N 0.656 116.431 115.700 0.124 0.000 2.475 130 S HA 0.364 4.831 4.470 -0.005 0.000 0.298 130 S C 0.820 175.481 174.600 0.102 0.000 1.119 130 S CA -0.060 58.164 58.200 0.039 0.000 1.085 130 S CB 0.998 64.215 63.200 0.028 0.000 1.028 130 S HN 1.046 nan 8.310 nan 0.000 0.489 131 S N 2.648 118.407 115.700 0.099 0.000 2.469 131 S HA -0.039 4.428 4.470 -0.005 0.000 0.238 131 S C 0.539 175.213 174.600 0.124 0.000 0.998 131 S CA 0.826 59.125 58.200 0.164 0.000 0.957 131 S CB -0.217 63.174 63.200 0.319 0.000 0.764 131 S HN 0.779 nan 8.310 nan 0.000 0.514 132 D N 1.386 121.849 120.400 0.106 0.000 2.368 132 D HA 0.127 4.764 4.640 -0.005 0.000 0.218 132 D C -0.371 175.969 176.300 0.067 0.000 1.112 132 D CA 0.046 54.093 54.000 0.078 0.000 0.834 132 D CB -0.032 40.811 40.800 0.071 0.000 0.953 132 D HN 0.393 nan 8.370 nan 0.000 0.505 133 D N 1.266 121.711 120.400 0.076 0.000 2.339 133 D HA 0.007 4.644 4.640 -0.005 0.000 0.256 133 D C 0.968 177.282 176.300 0.023 0.000 1.214 133 D CA -0.124 53.928 54.000 0.086 0.000 0.877 133 D CB 0.905 41.779 40.800 0.123 0.000 1.111 133 D HN -0.160 nan 8.370 nan 0.000 0.478 134 M N 4.307 123.914 119.600 0.011 0.000 2.431 134 M HA 0.052 4.530 4.480 -0.005 0.000 0.237 134 M C 0.905 177.152 176.300 -0.089 0.000 1.130 134 M CA -0.143 55.141 55.300 -0.027 0.000 1.002 134 M CB 0.186 32.782 32.600 -0.006 0.000 1.524 134 M HN 0.464 nan 8.290 nan 0.000 0.482 135 I N -0.899 119.567 120.570 -0.174 0.000 3.136 135 I HA 0.147 4.314 4.170 -0.005 0.000 0.262 135 I C 0.719 176.626 176.117 -0.350 0.000 1.132 135 I CA 0.719 61.824 61.300 -0.326 0.000 1.450 135 I CB -0.134 37.474 38.000 -0.654 0.000 1.315 135 I HN -0.182 nan 8.210 nan 0.000 0.460 136 V N 4.194 123.884 119.914 -0.372 0.000 2.334 136 V HA 0.316 4.433 4.120 -0.005 0.000 0.281 136 V C 0.311 176.265 176.094 -0.235 0.000 1.016 136 V CA -0.594 61.544 62.300 -0.269 0.000 0.832 136 V CB 1.471 33.182 31.823 -0.187 0.000 0.999 136 V HN 0.154 nan 8.190 nan 0.000 0.439 137 M N 3.269 122.653 119.600 -0.361 0.000 2.249 137 M HA 0.136 4.613 4.480 -0.005 0.000 0.340 137 M C 1.538 177.535 176.300 -0.505 0.000 1.166 137 M CA 0.621 55.621 55.300 -0.501 0.000 1.115 137 M CB -0.619 31.388 32.600 -0.988 0.000 1.606 137 M HN 0.616 nan 8.290 nan 0.000 0.448 138 N N 1.788 120.288 118.700 -0.333 0.000 2.192 138 N HA -0.226 4.511 4.740 -0.005 0.000 0.188 138 N C 1.305 176.558 175.510 -0.428 0.000 1.013 138 N CA 1.445 54.277 53.050 -0.364 0.000 0.863 138 N CB -0.267 38.096 38.487 -0.207 0.000 0.990 138 N HN 0.719 nan 8.380 nan 0.000 0.430 139 Y N -0.212 119.968 120.300 -0.200 0.000 2.483 139 Y HA 0.034 4.581 4.550 -0.005 0.000 0.291 139 Y C 1.691 177.502 175.900 -0.149 0.000 1.143 139 Y CA 0.393 58.390 58.100 -0.171 0.000 1.289 139 Y CB -0.408 37.993 38.460 -0.098 0.000 0.983 139 Y HN 0.012 nan 8.280 nan 0.000 0.556 140 L N -0.442 120.627 121.223 -0.256 0.000 2.375 140 L HA -0.011 4.327 4.340 -0.005 0.000 0.215 140 L C 2.028 178.831 176.870 -0.112 0.000 1.108 140 L CA 0.636 55.403 54.840 -0.123 0.000 0.830 140 L CB -0.203 41.735 42.059 -0.201 0.000 0.959 140 L HN 0.209 nan 8.230 nan 0.000 0.457 141 S N -0.950 114.631 115.700 -0.198 0.000 2.439 141 S HA 0.091 4.558 4.470 -0.005 0.000 0.224 141 S C 0.814 175.341 174.600 -0.122 0.000 1.029 141 S CA -0.010 58.111 58.200 -0.133 0.000 0.946 141 S CB 0.035 63.167 63.200 -0.114 0.000 0.797 141 S HN 0.301 nan 8.310 nan 0.000 0.504 142 R N 1.322 121.660 120.500 -0.271 0.000 2.538 142 R HA 0.209 4.546 4.340 -0.005 0.000 0.282 142 R C -0.790 175.494 176.300 -0.027 0.000 1.009 142 R CA 0.459 56.485 56.100 -0.124 0.000 1.063 142 R CB 0.106 30.317 30.300 -0.148 0.000 0.945 142 R HN 0.267 nan 8.270 nan 0.000 0.414 143 L N 3.400 124.632 121.223 0.015 0.000 2.325 143 L HA 0.230 4.567 4.340 -0.005 0.000 0.281 143 L C -0.522 176.332 176.870 -0.027 0.000 1.004 143 L CA -1.012 53.812 54.840 -0.027 0.000 0.823 143 L CB 1.979 43.998 42.059 -0.067 0.000 1.236 143 L HN 0.486 nan 8.230 nan 0.000 0.415 144 D N 2.711 123.087 120.400 -0.039 0.000 2.458 144 D HA 0.279 4.916 4.640 -0.005 0.000 0.243 144 D C 1.093 177.367 176.300 -0.044 0.000 1.146 144 D CA 1.316 55.299 54.000 -0.028 0.000 0.877 144 D CB 1.424 42.207 40.800 -0.028 0.000 1.176 144 D HN 0.842 nan 8.370 nan 0.000 0.461 145 G N 1.091 109.883 108.800 -0.014 0.000 2.268 145 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.240 145 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.240 145 G C 0.557 175.467 174.900 0.018 0.000 1.010 145 G CA 0.308 45.404 45.100 -0.007 0.000 0.618 145 G HN 0.867 nan 8.290 nan 0.000 0.516 146 A N 0.061 122.888 122.820 0.013 0.000 2.246 146 A HA 0.772 5.089 4.320 -0.005 0.000 0.291 146 A C 0.722 178.361 177.584 0.093 0.000 1.103 146 A CA 0.398 52.481 52.037 0.077 0.000 0.844 146 A CB 0.414 19.459 19.000 0.075 0.000 1.136 146 A HN 0.728 nan 8.150 nan 0.000 0.500 147 R N 1.488 122.056 120.500 0.114 0.000 2.220 147 R HA 0.122 4.459 4.340 -0.005 0.000 0.340 147 R C -1.173 175.185 176.300 0.097 0.000 1.076 147 R CA -0.268 55.885 56.100 0.088 0.000 0.920 147 R CB -0.106 30.239 30.300 0.075 0.000 1.062 147 R HN 0.729 nan 8.270 nan 0.000 0.469 148 N N 4.018 122.783 118.700 0.108 0.000 2.422 148 N HA 0.179 4.916 4.740 -0.005 0.000 0.266 148 N C -1.058 174.457 175.510 0.010 0.000 1.007 148 N CA -0.270 52.880 53.050 0.167 0.000 0.941 148 N CB 2.203 40.867 38.487 0.295 0.000 1.115 148 N HN 0.241 nan 8.380 nan 0.000 0.492 149 V N 2.251 122.036 119.914 -0.216 0.000 2.409 149 V HA 0.206 4.323 4.120 -0.005 0.000 0.291 149 V C 0.153 175.783 176.094 -0.773 0.000 1.020 149 V CA -0.807 61.287 62.300 -0.344 0.000 0.848 149 V CB 1.600 33.297 31.823 -0.211 0.000 0.990 149 V HN 0.540 nan 8.190 nan 0.000 0.430 150 Q N 4.945 124.400 119.800 -0.576 0.000 2.256 150 Q HA 0.724 5.061 4.340 -0.005 0.000 0.254 150 Q C -0.655 175.055 176.000 -0.483 0.000 0.916 150 Q CA -0.136 55.320 55.803 -0.580 0.000 0.932 150 Q CB 1.443 30.064 28.738 -0.195 0.000 1.207 150 Q HN 0.824 nan 8.270 nan 0.000 0.426 151 I N -0.924 119.330 120.570 -0.528 0.000 3.239 151 I HA 0.681 4.848 4.170 -0.005 0.000 0.314 151 I C -0.877 174.844 176.117 -0.660 0.000 1.126 151 I CA -1.080 59.927 61.300 -0.488 0.000 0.973 151 I CB 2.382 40.227 38.000 -0.258 0.000 1.252 151 I HN 0.564 nan 8.210 nan 0.000 0.463 152 H N 0.306 119.360 119.070 -0.027 0.000 2.946 152 H HA 0.439 4.992 4.556 -0.005 0.000 0.365 152 H C 0.330 175.649 175.328 -0.014 0.000 1.197 152 H CA -0.208 55.835 56.048 -0.007 0.000 1.131 152 H CB 1.954 31.715 29.762 -0.002 0.000 1.849 152 H HN 1.118 nan 8.280 nan 0.000 0.555 153 G N 0.448 109.329 108.800 0.135 0.000 2.179 153 G HA2 -0.242 3.716 3.960 -0.005 0.000 0.257 153 G HA3 -0.242 3.716 3.960 -0.005 0.000 0.257 153 G C -0.335 174.580 174.900 0.025 0.000 1.010 153 G CA 0.573 45.710 45.100 0.062 0.000 0.736 153 G HN 0.409 nan 8.290 nan 0.000 0.513 154 V N -0.246 119.681 119.914 0.022 0.000 2.656 154 V HA 0.827 4.944 4.120 -0.005 0.000 0.307 154 V C 0.960 177.071 176.094 0.028 0.000 1.051 154 V CA -0.294 62.007 62.300 0.001 0.000 0.893 154 V CB 1.756 33.558 31.823 -0.035 0.000 0.999 154 V HN 0.698 nan 8.190 nan 0.000 0.426 155 G N 0.288 109.106 108.800 0.030 0.000 2.580 155 G HA2 0.305 4.262 3.960 -0.005 0.000 0.278 155 G HA3 0.305 4.262 3.960 -0.005 0.000 0.278 155 G C 0.573 175.535 174.900 0.102 0.000 1.212 155 G CA 0.042 45.181 45.100 0.066 0.000 0.939 155 G HN 0.891 nan 8.290 nan 0.000 0.513 156 H N 0.198 119.299 119.070 0.052 0.000 2.267 156 H HA -0.093 4.460 4.556 -0.005 0.000 0.297 156 H C 2.515 177.953 175.328 0.182 0.000 1.080 156 H CA 2.207 58.316 56.048 0.102 0.000 1.278 156 H CB 0.109 29.910 29.762 0.064 0.000 1.365 156 H HN 0.242 nan 8.280 nan 0.000 0.489 157 M N -0.362 119.289 119.600 0.085 0.000 2.394 157 M HA 0.018 4.495 4.480 -0.005 0.000 0.264 157 M C 2.449 178.720 176.300 -0.049 0.000 1.073 157 M CA 1.146 56.450 55.300 0.006 0.000 1.111 157 M CB -1.156 31.477 32.600 0.054 0.000 1.401 157 M HN 0.498 nan 8.290 nan 0.000 0.448 158 G N -0.202 108.590 108.800 -0.013 0.000 2.509 158 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.218 158 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.218 158 G C 1.631 176.489 174.900 -0.071 0.000 1.124 158 G CA 0.147 45.238 45.100 -0.016 0.000 0.776 158 G HN 0.404 nan 8.290 nan 0.000 0.547 159 L N -0.192 120.961 121.223 -0.116 0.000 2.191 159 L HA -0.004 4.333 4.340 -0.005 0.000 0.212 159 L C 2.592 179.317 176.870 -0.242 0.000 1.103 159 L CA 0.487 55.234 54.840 -0.153 0.000 0.769 159 L CB -0.238 41.766 42.059 -0.091 0.000 0.908 159 L HN 0.202 nan 8.230 nan 0.000 0.438 160 L N -1.803 119.221 121.223 -0.330 0.000 2.376 160 L HA -0.145 4.192 4.340 -0.005 0.000 0.219 160 L C 0.573 177.127 176.870 -0.527 0.000 1.133 160 L CA 0.847 55.423 54.840 -0.441 0.000 0.816 160 L CB -0.048 41.686 42.059 -0.541 0.000 0.933 160 L HN 0.233 nan 8.230 nan 0.000 0.449 161 Y N -1.585 118.598 120.300 -0.195 0.000 2.629 161 Y HA 0.252 4.799 4.550 -0.005 0.000 0.282 161 Y C 0.438 176.045 175.900 -0.488 0.000 0.994 161 Y CA -0.415 57.554 58.100 -0.220 0.000 1.126 161 Y CB 0.984 39.380 38.460 -0.106 0.000 1.187 161 Y HN -0.165 nan 8.280 nan 0.000 0.600 162 S N 0.113 115.431 115.700 -0.637 0.000 2.433 162 S HA 0.226 4.693 4.470 -0.005 0.000 0.310 162 S C 1.230 175.249 174.600 -0.969 0.000 1.097 162 S CA -0.003 57.849 58.200 -0.581 0.000 1.103 162 S CB 0.809 63.807 63.200 -0.337 0.000 0.992 162 S HN 0.489 nan 8.310 nan 0.000 0.469 163 S N 4.322 119.604 115.700 -0.696 0.000 2.399 163 S HA -0.169 4.298 4.470 -0.005 0.000 0.231 163 S C 1.655 176.050 174.600 -0.341 0.000 1.022 163 S CA 0.899 58.784 58.200 -0.526 0.000 0.983 163 S CB -0.494 62.595 63.200 -0.185 0.000 0.803 163 S HN 0.823 nan 8.310 nan 0.000 0.480 164 Q N 0.519 120.156 119.800 -0.272 0.000 2.050 164 Q HA -0.059 4.278 4.340 -0.005 0.000 0.202 164 Q C 2.276 178.161 176.000 -0.191 0.000 0.980 164 Q CA 1.762 57.459 55.803 -0.177 0.000 0.840 164 Q CB -0.298 28.355 28.738 -0.142 0.000 0.898 164 Q HN 0.552 nan 8.270 nan 0.000 0.424 165 V N 0.382 120.146 119.914 -0.250 0.000 2.343 165 V HA -0.270 3.847 4.120 -0.005 0.000 0.247 165 V C 2.004 178.014 176.094 -0.140 0.000 1.051 165 V CA 1.562 63.750 62.300 -0.187 0.000 1.036 165 V CB -0.761 30.944 31.823 -0.197 0.000 0.654 165 V HN 0.379 nan 8.190 nan 0.000 0.451 166 Y N 0.445 120.503 120.300 -0.403 0.000 2.081 166 Y HA -0.251 4.296 4.550 -0.004 0.000 0.280 166 Y C 3.014 178.565 175.900 -0.581 0.000 1.163 166 Y CA 1.448 59.095 58.100 -0.755 0.000 1.135 166 Y CB -1.471 36.137 38.460 -1.421 0.000 0.970 166 Y HN 0.283 nan 8.280 nan 0.000 0.498 167 S N -0.138 115.438 115.700 -0.206 0.000 2.370 167 S HA -0.164 4.303 4.470 -0.005 0.000 0.226 167 S C 2.105 176.719 174.600 0.023 0.000 1.033 167 S CA 1.252 59.451 58.200 -0.001 0.000 1.011 167 S CB -0.511 62.695 63.200 0.010 0.000 0.852 167 S HN 0.418 nan 8.310 nan 0.000 0.457 168 L N 0.672 121.878 121.223 -0.028 0.000 2.141 168 L HA -0.002 4.335 4.340 -0.005 0.000 0.209 168 L C 2.304 179.173 176.870 -0.002 0.000 1.094 168 L CA 0.904 55.735 54.840 -0.015 0.000 0.763 168 L CB -0.436 41.594 42.059 -0.048 0.000 0.908 168 L HN 0.360 nan 8.230 nan 0.000 0.437 169 I N -0.074 120.484 120.570 -0.020 0.000 2.252 169 I HA -0.308 3.859 4.170 -0.005 0.000 0.245 169 I C 2.702 178.794 176.117 -0.043 0.000 1.102 169 I CA 1.287 62.564 61.300 -0.038 0.000 1.385 169 I CB -0.282 37.676 38.000 -0.071 0.000 1.064 169 I HN 0.248 nan 8.210 nan 0.000 0.414 170 K N 1.323 121.733 120.400 0.016 0.000 2.032 170 K HA -0.240 4.077 4.320 -0.005 0.000 0.209 170 K C 1.966 178.653 176.600 0.145 0.000 1.048 170 K CA 1.771 58.094 56.287 0.059 0.000 0.927 170 K CB -0.063 32.574 32.500 0.229 0.000 0.712 170 K HN 0.305 nan 8.250 nan 0.000 0.441 171 E N -0.614 119.655 120.200 0.116 0.000 2.058 171 E HA -0.184 4.164 4.350 -0.005 0.000 0.194 171 E C 2.037 178.696 176.600 0.099 0.000 0.997 171 E CA 1.260 57.725 56.400 0.108 0.000 0.801 171 E CB -0.278 29.466 29.700 0.073 0.000 0.746 171 E HN 0.583 nan 8.360 nan 0.000 0.450 172 G N 1.305 110.145 108.800 0.067 0.000 2.421 172 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.216 172 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.216 172 G C 1.546 176.491 174.900 0.076 0.000 1.171 172 G CA 0.496 45.630 45.100 0.057 0.000 0.775 172 G HN 0.109 nan 8.290 nan 0.000 0.543 173 L N 0.477 121.752 121.223 0.087 0.000 2.362 173 L HA 0.039 4.376 4.340 -0.005 0.000 0.219 173 L C 1.599 178.646 176.870 0.294 0.000 1.134 173 L CA 0.364 55.304 54.840 0.166 0.000 0.807 173 L CB -0.210 41.916 42.059 0.111 0.000 0.927 173 L HN 0.122 nan 8.230 nan 0.000 0.447 174 N N 0.294 119.153 118.700 0.265 0.000 2.276 174 N HA 0.100 4.837 4.740 -0.005 0.000 0.212 174 N C 1.153 176.750 175.510 0.144 0.000 1.127 174 N CA 0.800 53.996 53.050 0.244 0.000 0.834 174 N CB 0.873 39.506 38.487 0.243 0.000 1.014 174 N HN 0.327 nan 8.380 nan 0.000 0.491 175 G N -0.312 108.558 108.800 0.117 0.000 2.136 175 G HA2 -0.238 3.720 3.960 -0.005 0.000 0.242 175 G HA3 -0.238 3.720 3.960 -0.005 0.000 0.242 175 G C 0.932 175.871 174.900 0.065 0.000 0.989 175 G CA 0.139 45.284 45.100 0.075 0.000 0.682 175 G HN 0.451 nan 8.290 nan 0.000 0.522 176 G N 0.108 108.951 108.800 0.073 0.000 2.920 176 G HA2 0.484 4.441 3.960 -0.005 0.000 0.208 176 G HA3 0.484 4.441 3.960 -0.005 0.000 0.208 176 G C 1.088 176.024 174.900 0.060 0.000 1.159 176 G CA 1.023 46.161 45.100 0.064 0.000 0.784 176 G HN 1.169 nan 8.290 nan 0.000 0.535 177 G N -0.821 108.015 108.800 0.060 0.000 2.611 177 G HA2 0.506 4.463 3.960 -0.005 0.000 0.273 177 G HA3 0.506 4.463 3.960 -0.005 0.000 0.273 177 G C -0.346 174.604 174.900 0.082 0.000 1.305 177 G CA -0.331 44.813 45.100 0.073 0.000 1.010 177 G HN 0.385 nan 8.290 nan 0.000 0.509 178 Q N -1.239 118.631 119.800 0.117 0.000 2.501 178 Q HA 0.451 4.788 4.340 -0.005 0.000 0.288 178 Q C -1.398 174.697 176.000 0.158 0.000 1.051 178 Q CA -0.903 54.966 55.803 0.110 0.000 0.788 178 Q CB 2.538 31.327 28.738 0.085 0.000 1.469 178 Q HN 0.488 nan 8.270 nan 0.000 0.416 179 N N 0.273 119.044 118.700 0.119 0.000 3.049 179 N HA 0.053 4.791 4.740 -0.005 0.000 0.241 179 N C -1.053 174.495 175.510 0.064 0.000 1.323 179 N CA 0.056 53.176 53.050 0.116 0.000 0.824 179 N CB 1.245 39.843 38.487 0.186 0.000 1.557 179 N HN 0.682 nan 8.380 nan 0.000 0.612 180 T N -1.248 113.330 114.554 0.040 0.000 3.206 180 T HA 0.291 4.638 4.350 -0.005 0.000 0.253 180 T C 0.543 175.252 174.700 0.014 0.000 1.042 180 T CA -0.217 61.899 62.100 0.027 0.000 0.931 180 T CB -0.033 68.850 68.868 0.024 0.000 1.029 180 T HN 0.195 nan 8.240 nan 0.000 0.564 181 N N 0.000 118.705 118.700 0.009 0.000 1.763 181 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 181 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 181 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667