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 2g52_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR NGGPWcGGSL LNANTVLTAA HcVSGYAQSG DATA SEQUENCE FQIRAGSLSR TSGGITSSLS SVRVHPSYSG NNNDLAILKL STSIPSGGNI DATA SEQUENCE GYARLAASGS DPVAGSSATV AGWGATSEGG SSTPVNLLKV TVPIVSRATc DATA SEQUENCE RAQYGTSAIT NQMFcAGVSS GGKDScQGDS GGPIVDSSNT LIGAVSWGNG DATA SEQUENCE cARPNYSGVY ASVGALRSFI DTYA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.113 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 3.952 123.868 119.914 0.003 0.000 2.427 17 V HA 0.707 4.851 4.120 0.040 0.000 0.286 17 V C 1.157 177.255 176.094 0.008 0.000 1.034 17 V CA 0.408 62.713 62.300 0.007 0.000 0.893 17 V CB 1.286 33.116 31.823 0.012 0.000 0.982 17 V HN 1.138 nan 8.190 nan 0.000 0.452 18 G N 3.366 112.169 108.800 0.006 0.000 2.176 18 G HA2 -0.127 3.857 3.960 0.040 0.000 0.252 18 G HA3 -0.127 3.857 3.960 0.040 0.000 0.252 18 G C 0.418 175.320 174.900 0.004 0.000 1.024 18 G CA 0.162 45.266 45.100 0.007 0.000 0.755 18 G HN 1.325 nan 8.290 nan 0.000 0.507 19 G N -2.012 106.787 108.800 -0.002 0.000 2.671 19 G HA2 0.808 4.792 3.960 0.040 0.000 0.275 19 G HA3 0.808 4.792 3.960 0.040 0.000 0.275 19 G C -0.328 174.568 174.900 -0.007 0.000 1.368 19 G CA 0.401 45.496 45.100 -0.008 0.000 1.044 19 G HN 0.739 nan 8.290 nan 0.000 0.543 20 T N -1.207 113.341 114.554 -0.011 0.000 2.841 20 T HA 0.534 4.908 4.350 0.040 0.000 0.296 20 T C -0.274 174.416 174.700 -0.017 0.000 1.166 20 T CA -0.375 61.721 62.100 -0.008 0.000 1.007 20 T CB 1.296 70.164 68.868 0.001 0.000 1.253 20 T HN 0.457 nan 8.240 nan 0.000 0.511 21 S N 1.888 117.580 115.700 -0.013 0.000 2.531 21 S HA 0.538 5.032 4.470 0.040 0.000 0.279 21 S C 0.406 174.999 174.600 -0.011 0.000 1.305 21 S CA -0.700 57.489 58.200 -0.019 0.000 1.058 21 S CB 0.765 63.961 63.200 -0.007 0.000 0.899 21 S HN 0.888 nan 8.310 nan 0.000 0.493 22 A N 3.600 126.409 122.820 -0.019 0.000 2.445 22 A HA 0.456 4.801 4.320 0.040 0.000 0.242 22 A C 0.592 178.179 177.584 0.005 0.000 1.075 22 A CA -0.324 51.724 52.037 0.020 0.000 0.777 22 A CB 0.142 19.170 19.000 0.048 0.000 1.013 22 A HN 0.685 nan 8.150 nan 0.000 0.493 23 S N 0.260 115.957 115.700 -0.006 0.000 2.617 23 S HA 0.572 5.066 4.470 0.040 0.000 0.283 23 S C 0.589 175.178 174.600 -0.019 0.000 1.189 23 S CA -0.033 58.157 58.200 -0.018 0.000 1.036 23 S CB 1.369 64.547 63.200 -0.036 0.000 1.014 23 S HN 1.330 nan 8.310 nan 0.000 0.522 24 A N 1.010 123.824 122.820 -0.009 0.000 2.567 24 A HA 0.452 4.797 4.320 0.040 0.000 0.240 24 A C 1.480 179.042 177.584 -0.036 0.000 1.053 24 A CA 0.497 52.530 52.037 -0.007 0.000 0.755 24 A CB -1.170 17.830 19.000 -0.000 0.000 0.978 24 A HN 1.838 nan 8.150 nan 0.000 0.507 25 G N 2.134 110.910 108.800 -0.040 0.000 2.176 25 G HA2 -0.242 3.743 3.960 0.040 0.000 0.253 25 G HA3 -0.242 3.743 3.960 0.040 0.000 0.253 25 G C 0.493 175.307 174.900 -0.145 0.000 0.979 25 G CA 0.742 45.800 45.100 -0.070 0.000 0.641 25 G HN 0.707 nan 8.290 nan 0.000 0.530 26 D N -0.372 119.910 120.400 -0.196 0.000 2.144 26 D HA 0.091 4.755 4.640 0.040 0.000 0.200 26 D C 0.774 176.548 176.300 -0.878 0.000 0.978 26 D CA 1.014 54.724 54.000 -0.483 0.000 0.833 26 D CB -0.095 40.402 40.800 -0.504 0.000 0.961 26 D HN 0.454 nan 8.370 nan 0.000 0.470 27 F N -0.810 119.010 119.950 -0.216 0.000 2.769 27 F HA 0.282 4.836 4.527 0.045 0.000 0.358 27 F C -1.842 173.657 175.800 -0.501 0.000 1.285 27 F CA -1.772 55.939 58.000 -0.483 0.000 1.199 27 F CB 1.907 40.544 39.000 -0.605 0.000 1.558 27 F HN -0.219 nan 8.300 nan 0.000 0.583 28 P HA -0.186 nan 4.420 nan 0.000 0.221 28 P C 1.275 178.576 177.300 0.001 0.000 1.145 28 P CA 1.362 64.430 63.100 -0.053 0.000 0.795 28 P CB -0.177 31.533 31.700 0.017 0.000 0.775 29 F N -2.605 117.443 119.950 0.164 0.000 2.776 29 F HA 0.307 4.856 4.527 0.037 0.000 0.300 29 F C 0.833 176.756 175.800 0.206 0.000 1.116 29 F CA -1.131 56.985 58.000 0.194 0.000 1.375 29 F CB -1.081 38.040 39.000 0.202 0.000 1.109 29 F HN -0.230 nan 8.300 nan 0.000 0.585 30 I N 3.003 123.418 120.570 -0.259 0.000 2.588 30 I HA 0.296 4.491 4.170 0.040 0.000 0.283 30 I C -0.232 176.010 176.117 0.209 0.000 1.119 30 I CA -0.620 60.684 61.300 0.007 0.000 1.419 30 I CB 0.984 38.908 38.000 -0.127 0.000 1.394 30 I HN 0.048 nan 8.210 nan 0.000 0.562 31 V N 3.951 124.025 119.914 0.268 0.000 2.823 31 V HA 0.687 4.831 4.120 0.040 0.000 0.312 31 V C -0.264 175.966 176.094 0.227 0.000 1.072 31 V CA -0.515 61.918 62.300 0.222 0.000 0.937 31 V CB 1.548 33.458 31.823 0.146 0.000 1.013 31 V HN 0.783 nan 8.190 nan 0.000 0.430 32 S N 4.177 119.823 115.700 -0.090 0.000 2.508 32 S HA 0.789 5.283 4.470 0.040 0.000 0.284 32 S C -0.468 174.049 174.600 -0.140 0.000 1.192 32 S CA -0.654 57.297 58.200 -0.415 0.000 1.070 32 S CB 0.961 63.402 63.200 -1.264 0.000 1.004 32 S HN 0.779 nan 8.310 nan 0.000 0.493 33 I N 3.284 123.839 120.570 -0.024 0.000 2.382 33 I HA 0.292 4.487 4.170 0.040 0.000 0.285 33 I C 0.382 176.592 176.117 0.155 0.000 1.007 33 I CA -0.510 60.847 61.300 0.096 0.000 1.142 33 I CB 1.680 39.776 38.000 0.160 0.000 1.289 33 I HN 0.836 nan 8.210 nan 0.000 0.453 34 S N 6.636 122.395 115.700 0.099 0.000 2.616 34 S HA 0.633 5.127 4.470 0.040 0.000 0.277 34 S C -0.315 174.326 174.600 0.068 0.000 1.234 34 S CA -0.788 57.461 58.200 0.081 0.000 1.028 34 S CB 2.133 65.320 63.200 -0.022 0.000 0.988 34 S HN 0.707 nan 8.310 nan 0.000 0.522 35 R N 1.024 121.467 120.500 -0.094 0.000 2.532 35 R HA 0.333 4.697 4.340 0.040 0.000 0.297 35 R C -0.815 175.234 176.300 -0.419 0.000 0.984 35 R CA -0.378 55.420 56.100 -0.503 0.000 0.884 35 R CB 0.428 30.068 30.300 -1.100 0.000 1.182 35 R HN 0.872 nan 8.270 nan 0.000 0.442 36 N N 2.663 121.110 118.700 -0.423 0.000 2.754 36 N HA -0.184 4.580 4.740 0.040 0.000 0.248 36 N C 0.498 175.900 175.510 -0.180 0.000 1.093 36 N CA 1.537 54.409 53.050 -0.296 0.000 0.699 36 N CB -1.094 37.202 38.487 -0.318 0.000 1.016 36 N HN 1.101 nan 8.380 nan 0.000 0.552 37 G N -2.089 106.621 108.800 -0.151 0.000 2.175 37 G HA2 -0.222 3.762 3.960 0.040 0.000 0.265 37 G HA3 -0.222 3.762 3.960 0.040 0.000 0.265 37 G C 0.474 175.333 174.900 -0.068 0.000 0.979 37 G CA 1.051 46.093 45.100 -0.096 0.000 0.663 37 G HN 0.962 nan 8.290 nan 0.000 0.533 38 G N -0.289 108.473 108.800 -0.064 0.000 2.454 38 G HA2 0.792 4.776 3.960 0.040 0.000 0.329 38 G HA3 0.792 4.776 3.960 0.040 0.000 0.329 38 G C -2.279 172.644 174.900 0.039 0.000 1.177 38 G CA -1.001 44.091 45.100 -0.012 0.000 0.951 38 G HN 0.179 nan 8.290 nan 0.000 0.485 39 P HA -0.001 nan 4.420 nan 0.000 0.269 39 P C -0.266 177.200 177.300 0.277 0.000 1.215 39 P CA -0.099 63.064 63.100 0.105 0.000 0.780 39 P CB 1.722 33.465 31.700 0.072 0.000 0.898 40 W N 1.947 123.254 121.300 0.012 0.000 5.371 40 W HA 0.175 4.868 4.660 0.055 0.000 0.169 40 W C -1.009 175.555 176.519 0.076 0.000 1.184 40 W CA 0.233 57.606 57.345 0.047 0.000 1.946 40 W CB 0.412 29.915 29.460 0.072 0.000 0.602 40 W HN 0.223 nan 8.180 nan 0.000 1.086 41 c N 0.211 118.908 118.600 0.162 0.000 3.323 41 c HA 0.814 5.408 4.570 0.040 0.000 0.324 41 c C 0.610 174.778 174.090 0.130 0.000 1.428 41 c CA -0.101 56.248 56.329 0.034 0.000 1.368 41 c CB 1.016 43.510 42.510 -0.027 0.000 1.731 41 c HN 0.346 nan 8.230 nan 0.000 0.455 42 G N -0.644 108.238 108.800 0.137 0.000 2.667 42 G HA2 0.841 4.825 3.960 0.040 0.000 0.310 42 G HA3 0.841 4.825 3.960 0.040 0.000 0.310 42 G C -0.602 174.384 174.900 0.142 0.000 1.259 42 G CA 0.037 45.265 45.100 0.214 0.000 1.019 42 G HN 1.357 nan 8.290 nan 0.000 0.496 43 G N -1.630 107.278 108.800 0.181 0.000 2.608 43 G HA2 0.527 4.511 3.960 0.040 0.000 0.291 43 G HA3 0.527 4.511 3.960 0.040 0.000 0.291 43 G C -1.389 173.645 174.900 0.223 0.000 1.425 43 G CA -0.323 44.870 45.100 0.154 0.000 0.787 43 G HN 0.854 nan 8.290 nan 0.000 0.484 44 S N -0.313 115.526 115.700 0.232 0.000 2.605 44 S HA 0.445 4.940 4.470 0.040 0.000 0.308 44 S C -0.686 174.068 174.600 0.258 0.000 1.113 44 S CA -0.471 57.944 58.200 0.360 0.000 1.049 44 S CB 1.574 64.956 63.200 0.303 0.000 1.001 44 S HN 0.619 nan 8.310 nan 0.000 0.480 45 L N 4.641 126.068 121.223 0.341 0.000 2.433 45 L HA 0.289 4.654 4.340 0.040 0.000 0.275 45 L C 0.678 177.667 176.870 0.198 0.000 1.128 45 L CA 0.400 55.398 54.840 0.264 0.000 0.875 45 L CB -0.136 42.148 42.059 0.375 0.000 1.171 45 L HN 0.777 nan 8.230 nan 0.000 0.463 46 L N 3.895 125.123 121.223 0.008 0.000 2.249 46 L HA 0.153 4.517 4.340 0.040 0.000 0.207 46 L C 0.271 176.950 176.870 -0.319 0.000 1.090 46 L CA 0.363 55.151 54.840 -0.086 0.000 0.802 46 L CB -0.256 41.753 42.059 -0.084 0.000 0.947 46 L HN 0.889 nan 8.230 nan 0.000 0.453 47 N N -3.292 115.043 118.700 -0.608 0.000 3.387 47 N HA 0.195 4.959 4.740 0.040 0.000 0.294 47 N C 0.173 175.146 175.510 -0.895 0.000 1.519 47 N CA -0.021 52.284 53.050 -1.242 0.000 0.875 47 N CB 0.492 38.641 38.487 -0.565 0.000 1.657 47 N HN -0.202 nan 8.380 nan 0.000 0.527 48 A N -0.611 121.872 122.820 -0.562 0.000 2.019 48 A HA -0.135 4.209 4.320 0.040 0.000 0.219 48 A C 1.013 178.577 177.584 -0.035 0.000 1.164 48 A CA 1.996 53.998 52.037 -0.060 0.000 0.644 48 A CB -1.022 18.020 19.000 0.070 0.000 0.805 48 A HN 0.765 nan 8.150 nan 0.000 0.449 49 N N -1.323 117.327 118.700 -0.084 0.000 2.291 49 N HA 0.088 4.852 4.740 0.040 0.000 0.244 49 N C -0.923 174.563 175.510 -0.040 0.000 1.216 49 N CA 0.277 53.306 53.050 -0.036 0.000 0.879 49 N CB 0.253 38.725 38.487 -0.024 0.000 1.167 49 N HN 0.040 nan 8.380 nan 0.000 0.515 50 T N 0.134 114.650 114.554 -0.063 0.000 2.991 50 T HA 0.421 4.795 4.350 0.040 0.000 0.303 50 T C -1.064 173.620 174.700 -0.027 0.000 1.015 50 T CA -0.457 61.610 62.100 -0.054 0.000 1.007 50 T CB 2.360 71.175 68.868 -0.087 0.000 1.034 50 T HN -0.111 nan 8.240 nan 0.000 0.446 51 V N 3.614 123.528 119.914 -0.000 0.000 2.540 51 V HA 0.565 4.710 4.120 0.040 0.000 0.302 51 V C -0.688 175.421 176.094 0.024 0.000 1.035 51 V CA -0.918 61.402 62.300 0.033 0.000 0.873 51 V CB 1.982 33.834 31.823 0.047 0.000 0.992 51 V HN 0.757 nan 8.190 nan 0.000 0.428 52 L N 4.657 125.911 121.223 0.050 0.000 2.275 52 L HA 0.785 5.149 4.340 0.040 0.000 0.288 52 L C 0.065 176.973 176.870 0.063 0.000 1.046 52 L CA 1.120 55.996 54.840 0.060 0.000 0.805 52 L CB 1.488 43.590 42.059 0.071 0.000 1.193 52 L HN 0.845 nan 8.230 nan 0.000 0.426 53 T N 3.179 117.753 114.554 0.032 0.000 2.716 53 T HA 0.809 5.183 4.350 0.040 0.000 0.286 53 T C -0.977 173.697 174.700 -0.042 0.000 1.052 53 T CA -0.122 61.974 62.100 -0.005 0.000 1.024 53 T CB 1.277 70.116 68.868 -0.049 0.000 1.349 53 T HN 0.825 nan 8.240 nan 0.000 0.525 54 A N 0.691 123.440 122.820 -0.119 0.000 2.388 54 A HA 0.654 4.998 4.320 0.040 0.000 0.257 54 A C 1.554 178.957 177.584 -0.302 0.000 1.095 54 A CA 0.328 52.245 52.037 -0.199 0.000 0.791 54 A CB -0.050 18.770 19.000 -0.299 0.000 1.029 54 A HN 1.139 nan 8.150 nan 0.000 0.489 55 A N 1.448 124.035 122.820 -0.388 0.000 1.908 55 A HA -0.198 4.146 4.320 0.040 0.000 0.218 55 A C 1.882 179.173 177.584 -0.488 0.000 1.181 55 A CA 1.924 53.583 52.037 -0.630 0.000 0.627 55 A CB -1.087 17.072 19.000 -1.403 0.000 0.818 55 A HN 1.137 nan 8.150 nan 0.000 0.445 56 H N -1.102 117.793 119.070 -0.293 0.000 2.489 56 H HA -0.129 4.449 4.556 0.037 0.000 0.293 56 H C 1.950 177.389 175.328 0.186 0.000 1.066 56 H CA 1.529 57.590 56.048 0.022 0.000 1.305 56 H CB -0.952 28.881 29.762 0.119 0.000 1.386 56 H HN 0.440 nan 8.280 nan 0.000 0.551 57 c N 1.122 119.502 118.600 -0.366 0.000 2.413 57 c HA -0.104 4.491 4.570 0.040 0.000 0.277 57 c C 2.921 177.279 174.090 0.447 0.000 1.265 57 c CA 1.411 57.778 56.329 0.063 0.000 1.752 57 c CB -0.775 41.663 42.510 -0.120 0.000 1.998 57 c HN 0.751 nan 8.230 nan 0.000 0.489 58 V N -3.626 116.363 119.914 0.125 0.000 3.539 58 V HA 0.236 4.380 4.120 0.040 0.000 0.262 58 V C 0.836 176.990 176.094 0.100 0.000 1.381 58 V CA 0.298 62.627 62.300 0.047 0.000 1.060 58 V CB -0.629 30.991 31.823 -0.338 0.000 0.842 58 V HN 0.294 nan 8.190 nan 0.000 0.445 59 S N 1.651 117.320 115.700 -0.052 0.000 2.546 59 S HA 0.406 4.900 4.470 0.040 0.000 0.290 59 S C 1.575 176.020 174.600 -0.258 0.000 1.262 59 S CA 1.237 59.376 58.200 -0.102 0.000 1.083 59 S CB -0.269 62.925 63.200 -0.011 0.000 0.859 59 S HN 2.033 nan 8.310 nan 0.000 0.495 60 G N 3.820 112.545 108.800 -0.126 0.000 2.234 60 G HA2 -0.263 3.721 3.960 0.040 0.000 0.260 60 G HA3 -0.263 3.721 3.960 0.040 0.000 0.260 60 G C -0.089 174.779 174.900 -0.054 0.000 0.987 60 G CA 0.541 45.566 45.100 -0.124 0.000 0.625 60 G HN 0.692 nan 8.290 nan 0.000 0.532 61 Y N 0.965 121.356 120.300 0.151 0.000 2.307 61 Y HA 0.644 5.217 4.550 0.038 0.000 0.324 61 Y C 1.031 177.007 175.900 0.127 0.000 1.238 61 Y CA -1.060 57.122 58.100 0.136 0.000 1.280 61 Y CB 0.786 39.389 38.460 0.238 0.000 1.248 61 Y HN 0.475 nan 8.280 nan 0.000 0.508 62 A N 2.469 125.400 122.820 0.185 0.000 2.537 62 A HA -0.018 4.326 4.320 0.040 0.000 0.260 62 A C 1.415 179.066 177.584 0.110 0.000 1.082 62 A CA -0.188 51.893 52.037 0.073 0.000 0.765 62 A CB -0.118 18.858 19.000 -0.039 0.000 1.019 62 A HN 0.994 nan 8.150 nan 0.000 0.507 63 Q N 2.240 122.160 119.800 0.201 0.000 2.181 63 Q HA -0.199 4.165 4.340 0.040 0.000 0.205 63 Q C 2.201 178.327 176.000 0.210 0.000 0.980 63 Q CA 1.956 57.945 55.803 0.309 0.000 0.862 63 Q CB -0.096 28.745 28.738 0.173 0.000 0.905 63 Q HN 1.090 nan 8.270 nan 0.000 0.429 64 S N -1.251 114.476 115.700 0.045 0.000 2.440 64 S HA -0.109 4.385 4.470 0.040 0.000 0.238 64 S C 1.824 176.349 174.600 -0.125 0.000 1.010 64 S CA 1.033 59.219 58.200 -0.024 0.000 0.972 64 S CB -0.462 62.715 63.200 -0.039 0.000 0.774 64 S HN 0.482 nan 8.310 nan 0.000 0.501 65 G N 0.162 108.773 108.800 -0.313 0.000 2.484 65 G HA2 0.181 4.165 3.960 0.040 0.000 0.218 65 G HA3 0.181 4.165 3.960 0.040 0.000 0.218 65 G C 0.120 174.664 174.900 -0.594 0.000 1.130 65 G CA -0.138 44.618 45.100 -0.573 0.000 0.784 65 G HN 0.497 nan 8.290 nan 0.000 0.543 66 F N 0.090 119.977 119.950 -0.104 0.000 2.394 66 F HA 0.567 5.118 4.527 0.039 0.000 0.340 66 F C 0.442 176.211 175.800 -0.051 0.000 1.105 66 F CA -0.781 57.172 58.000 -0.079 0.000 1.124 66 F CB 1.639 40.615 39.000 -0.039 0.000 1.145 66 F HN -0.086 nan 8.300 nan 0.000 0.505 67 Q N 2.290 122.175 119.800 0.141 0.000 2.356 67 Q HA 0.609 4.973 4.340 0.040 0.000 0.270 67 Q C -1.581 174.465 176.000 0.076 0.000 1.058 67 Q CA -0.930 54.920 55.803 0.077 0.000 0.802 67 Q CB 2.098 30.843 28.738 0.012 0.000 1.303 67 Q HN 0.544 nan 8.270 nan 0.000 0.444 68 I N 2.670 123.272 120.570 0.053 0.000 2.437 68 I HA 0.447 4.641 4.170 0.040 0.000 0.298 68 I C -0.398 175.724 176.117 0.008 0.000 0.984 68 I CA -0.146 61.174 61.300 0.035 0.000 1.214 68 I CB 1.618 39.648 38.000 0.050 0.000 1.365 68 I HN 0.483 nan 8.210 nan 0.000 0.469 69 R N 4.788 125.275 120.500 -0.022 0.000 2.561 69 R HA 0.889 5.253 4.340 0.040 0.000 0.297 69 R C -1.617 174.692 176.300 0.015 0.000 0.969 69 R CA -0.561 55.523 56.100 -0.026 0.000 0.879 69 R CB 1.633 31.883 30.300 -0.083 0.000 1.178 69 R HN 0.759 nan 8.270 nan 0.000 0.445 70 A N 1.640 124.491 122.820 0.052 0.000 2.423 70 A HA 0.673 5.018 4.320 0.040 0.000 0.304 70 A C 0.360 177.993 177.584 0.083 0.000 1.104 70 A CA -0.314 51.780 52.037 0.094 0.000 0.757 70 A CB 1.562 20.631 19.000 0.114 0.000 1.313 70 A HN 1.117 nan 8.150 nan 0.000 0.423 71 G N -0.435 108.421 108.800 0.093 0.000 2.198 71 G HA2 0.056 4.041 3.960 0.040 0.000 0.257 71 G HA3 0.056 4.041 3.960 0.040 0.000 0.257 71 G C 0.098 175.043 174.900 0.076 0.000 1.042 71 G CA 0.813 45.956 45.100 0.072 0.000 0.791 71 G HN 1.694 nan 8.290 nan 0.000 0.502 72 S N -1.689 114.081 115.700 0.115 0.000 2.536 72 S HA 0.605 5.099 4.470 0.040 0.000 0.271 72 S C 1.143 175.880 174.600 0.229 0.000 1.134 72 S CA -0.553 57.726 58.200 0.132 0.000 0.897 72 S CB 1.212 64.471 63.200 0.098 0.000 1.094 72 S HN 0.353 nan 8.310 nan 0.000 0.473 73 L N 2.042 123.384 121.223 0.198 0.000 2.291 73 L HA 0.131 4.495 4.340 0.040 0.000 0.214 73 L C 1.303 178.434 176.870 0.436 0.000 1.120 73 L CA 0.594 55.586 54.840 0.254 0.000 0.799 73 L CB -0.062 42.077 42.059 0.132 0.000 0.925 73 L HN 0.553 nan 8.230 nan 0.000 0.446 74 S N 0.028 115.908 115.700 0.300 0.000 2.525 74 S HA 0.167 4.662 4.470 0.040 0.000 0.278 74 S C 1.264 175.891 174.600 0.044 0.000 1.234 74 S CA -0.816 57.520 58.200 0.227 0.000 1.058 74 S CB 1.028 64.292 63.200 0.106 0.000 0.983 74 S HN 0.360 nan 8.310 nan 0.000 0.495 75 R N 2.321 122.685 120.500 -0.227 0.000 2.307 75 R HA 0.033 4.397 4.340 0.040 0.000 0.199 75 R C 1.270 177.402 176.300 -0.280 0.000 1.000 75 R CA 1.350 57.086 56.100 -0.606 0.000 1.023 75 R CB -0.733 28.899 30.300 -1.113 0.000 0.908 75 R HN 0.659 nan 8.270 nan 0.000 0.473 76 T N -4.048 110.429 114.554 -0.129 0.000 2.990 76 T HA 0.274 4.649 4.350 0.040 0.000 0.250 76 T C 0.394 175.067 174.700 -0.045 0.000 1.041 76 T CA -0.312 61.742 62.100 -0.076 0.000 1.010 76 T CB 0.482 69.325 68.868 -0.041 0.000 1.003 76 T HN 0.071 nan 8.240 nan 0.000 0.499 77 S N -0.427 115.257 115.700 -0.027 0.000 2.537 77 S HA 0.687 5.181 4.470 0.040 0.000 0.270 77 S C -0.023 174.583 174.600 0.009 0.000 1.142 77 S CA -0.254 57.944 58.200 -0.005 0.000 0.870 77 S CB 1.497 64.702 63.200 0.009 0.000 1.112 77 S HN 1.182 nan 8.310 nan 0.000 0.466 78 G N 0.777 109.584 108.800 0.011 0.000 2.814 78 G HA2 0.398 4.382 3.960 0.040 0.000 0.677 78 G HA3 0.398 4.382 3.960 0.040 0.000 0.677 78 G C 0.439 175.351 174.900 0.021 0.000 1.429 78 G CA -0.110 45.002 45.100 0.020 0.000 0.868 78 G HN 2.176 nan 8.290 nan 0.000 0.553 79 G N -1.207 107.609 108.800 0.027 0.000 2.642 79 G HA2 0.169 4.154 3.960 0.040 0.000 0.231 79 G HA3 0.169 4.154 3.960 0.040 0.000 0.231 79 G C -0.061 174.855 174.900 0.026 0.000 1.338 79 G CA 0.222 45.341 45.100 0.032 0.000 0.883 79 G HN 1.775 nan 8.290 nan 0.000 0.570 80 I N 1.314 121.904 120.570 0.033 0.000 2.474 80 I HA 0.562 4.756 4.170 0.040 0.000 0.294 80 I C 0.799 176.933 176.117 0.029 0.000 1.005 80 I CA -0.230 61.090 61.300 0.033 0.000 1.113 80 I CB 2.307 40.334 38.000 0.044 0.000 1.289 80 I HN 0.930 nan 8.210 nan 0.000 0.436 81 T N 1.374 115.941 114.554 0.021 0.000 2.945 81 T HA 0.684 5.058 4.350 0.040 0.000 0.286 81 T C -0.448 174.267 174.700 0.025 0.000 1.025 81 T CA -0.741 61.369 62.100 0.017 0.000 1.039 81 T CB 1.954 70.823 68.868 0.003 0.000 1.068 81 T HN 0.519 nan 8.240 nan 0.000 0.497 82 S N 0.584 116.301 115.700 0.029 0.000 2.536 82 S HA 0.636 5.130 4.470 0.040 0.000 0.271 82 S C -0.202 174.421 174.600 0.037 0.000 1.134 82 S CA -0.628 57.592 58.200 0.033 0.000 0.897 82 S CB 1.345 64.568 63.200 0.039 0.000 1.094 82 S HN 1.226 nan 8.310 nan 0.000 0.473 83 S N 3.867 119.588 115.700 0.035 0.000 2.661 83 S HA 0.667 5.161 4.470 0.040 0.000 0.265 83 S C -0.201 174.431 174.600 0.053 0.000 1.225 83 S CA -0.836 57.391 58.200 0.046 0.000 0.986 83 S CB 0.081 63.300 63.200 0.032 0.000 1.008 83 S HN 0.690 nan 8.310 nan 0.000 0.565 84 L N 1.840 123.105 121.223 0.069 0.000 2.289 84 L HA 0.344 4.708 4.340 0.040 0.000 0.285 84 L C 1.284 178.183 176.870 0.047 0.000 1.049 84 L CA -0.532 54.344 54.840 0.060 0.000 0.804 84 L CB 1.652 43.760 42.059 0.082 0.000 1.195 84 L HN 1.016 nan 8.230 nan 0.000 0.428 85 S N 0.276 115.996 115.700 0.033 0.000 2.439 85 S HA 0.084 4.578 4.470 0.040 0.000 0.224 85 S C 0.619 175.236 174.600 0.028 0.000 1.029 85 S CA 0.258 58.475 58.200 0.028 0.000 0.946 85 S CB 0.163 63.376 63.200 0.021 0.000 0.797 85 S HN 0.719 nan 8.310 nan 0.000 0.504 86 S N -0.453 115.262 115.700 0.025 0.000 2.547 86 S HA 0.682 5.177 4.470 0.040 0.000 0.270 86 S C -1.466 173.137 174.600 0.005 0.000 1.150 86 S CA -0.844 57.368 58.200 0.020 0.000 0.850 86 S CB 1.734 64.946 63.200 0.019 0.000 1.118 86 S HN 0.239 nan 8.310 nan 0.000 0.461 87 V N 0.921 120.835 119.914 -0.001 0.000 2.483 87 V HA 0.894 5.038 4.120 0.040 0.000 0.297 87 V C 0.284 176.360 176.094 -0.029 0.000 1.027 87 V CA -0.419 61.867 62.300 -0.023 0.000 0.855 87 V CB 1.301 33.109 31.823 -0.024 0.000 0.995 87 V HN 1.276 nan 8.190 nan 0.000 0.424 88 R N 3.842 124.316 120.500 -0.043 0.000 2.310 88 R HA 0.756 5.120 4.340 0.040 0.000 0.316 88 R C -0.755 175.559 176.300 0.025 0.000 1.004 88 R CA -0.380 55.678 56.100 -0.070 0.000 0.900 88 R CB 1.098 31.265 30.300 -0.222 0.000 1.152 88 R HN 0.596 nan 8.270 nan 0.000 0.513 89 V N 3.496 123.395 119.914 -0.024 0.000 2.775 89 V HA 0.153 4.298 4.120 0.040 0.000 0.299 89 V C 0.928 176.934 176.094 -0.148 0.000 1.062 89 V CA -0.767 61.489 62.300 -0.075 0.000 1.063 89 V CB 1.277 33.043 31.823 -0.095 0.000 0.994 89 V HN 0.878 nan 8.190 nan 0.000 0.483 90 H N 7.503 126.227 119.070 -0.577 0.000 3.125 90 H HA 0.004 4.585 4.556 0.042 0.000 0.310 90 H C -1.483 173.634 175.328 -0.352 0.000 0.980 90 H CA -1.131 54.297 56.048 -1.032 0.000 1.422 90 H CB 1.416 30.590 29.762 -0.979 0.000 1.432 90 H HN 0.400 nan 8.280 nan 0.000 0.577 91 P HA -0.105 nan 4.420 nan 0.000 0.218 91 P C 0.465 177.824 177.300 0.099 0.000 1.146 91 P CA 1.088 64.181 63.100 -0.011 0.000 0.813 91 P CB 0.416 32.100 31.700 -0.026 0.000 0.778 92 S N -1.914 113.945 115.700 0.265 0.000 2.651 92 S HA 0.128 4.622 4.470 0.040 0.000 0.246 92 S C -0.022 174.603 174.600 0.041 0.000 1.039 92 S CA -0.606 57.675 58.200 0.135 0.000 1.013 92 S CB -0.774 62.511 63.200 0.141 0.000 0.861 92 S HN 0.084 nan 8.310 nan 0.000 0.485 93 Y N 2.899 123.158 120.300 -0.069 0.000 2.620 93 Y HA 0.448 5.021 4.550 0.038 0.000 0.330 93 Y C 0.162 175.997 175.900 -0.107 0.000 1.186 93 Y CA -0.280 57.739 58.100 -0.136 0.000 1.467 93 Y CB 0.384 38.776 38.460 -0.114 0.000 1.262 93 Y HN 0.123 nan 8.280 nan 0.000 0.550 94 S N 5.336 120.604 115.700 -0.719 0.000 2.325 94 S HA 0.510 5.004 4.470 0.040 0.000 0.228 94 S C -0.049 174.239 174.600 -0.520 0.000 0.942 94 S CA 0.064 57.948 58.200 -0.528 0.000 1.070 94 S CB -0.520 62.525 63.200 -0.258 0.000 1.232 94 S HN 1.850 nan 8.310 nan 0.000 0.405 95 G N 5.160 113.602 108.800 -0.597 0.000 2.536 95 G HA2 -0.315 3.669 3.960 0.040 0.000 0.277 95 G HA3 -0.315 3.669 3.960 0.040 0.000 0.277 95 G C 0.476 175.115 174.900 -0.435 0.000 1.155 95 G CA 0.577 45.415 45.100 -0.436 0.000 0.960 95 G HN 0.723 nan 8.290 nan 0.000 0.544 96 N N 1.280 119.711 118.700 -0.448 0.000 2.280 96 N HA 0.160 4.924 4.740 0.040 0.000 0.192 96 N C 0.417 175.811 175.510 -0.193 0.000 1.109 96 N CA 0.015 52.776 53.050 -0.483 0.000 0.855 96 N CB 0.165 37.891 38.487 -1.268 0.000 0.974 96 N HN 0.358 nan 8.380 nan 0.000 0.482 97 N N 1.245 119.842 118.700 -0.171 0.000 2.509 97 N HA 0.159 4.923 4.740 0.040 0.000 0.287 97 N C -0.694 174.806 175.510 -0.017 0.000 1.121 97 N CA -0.152 52.853 53.050 -0.076 0.000 0.977 97 N CB 0.403 38.824 38.487 -0.110 0.000 1.167 97 N HN -0.028 nan 8.380 nan 0.000 0.476 98 N N 1.124 119.776 118.700 -0.079 0.000 2.727 98 N HA -0.217 4.548 4.740 0.040 0.000 0.251 98 N C -1.243 174.227 175.510 -0.066 0.000 1.040 98 N CA 0.497 53.388 53.050 -0.265 0.000 0.712 98 N CB -0.941 37.121 38.487 -0.708 0.000 0.912 98 N HN 0.618 nan 8.380 nan 0.000 0.545 99 D N 1.022 121.442 120.400 0.033 0.000 2.845 99 D HA 0.318 4.982 4.640 0.040 0.000 0.235 99 D C -0.206 176.041 176.300 -0.089 0.000 1.158 99 D CA 0.109 54.117 54.000 0.013 0.000 0.990 99 D CB -0.140 40.768 40.800 0.179 0.000 1.094 99 D HN 0.380 nan 8.370 nan 0.000 0.486 100 L N 0.625 121.754 121.223 -0.157 0.000 2.388 100 L HA 0.810 5.174 4.340 0.040 0.000 0.264 100 L C -0.629 176.200 176.870 -0.068 0.000 0.998 100 L CA -1.127 53.687 54.840 -0.045 0.000 0.817 100 L CB 2.155 44.297 42.059 0.137 0.000 1.338 100 L HN 0.070 nan 8.230 nan 0.000 0.414 101 A N 3.148 125.993 122.820 0.041 0.000 2.455 101 A HA 0.755 5.099 4.320 0.040 0.000 0.300 101 A C -1.226 176.429 177.584 0.119 0.000 1.040 101 A CA -0.465 51.619 52.037 0.078 0.000 0.697 101 A CB 1.644 20.590 19.000 -0.090 0.000 1.265 101 A HN 0.459 nan 8.150 nan 0.000 0.407 102 I N 2.895 123.536 120.570 0.119 0.000 2.331 102 I HA 0.306 4.501 4.170 0.040 0.000 0.292 102 I C -0.425 175.678 176.117 -0.024 0.000 0.998 102 I CA -0.196 61.104 61.300 -0.000 0.000 1.267 102 I CB 0.954 38.886 38.000 -0.113 0.000 1.386 102 I HN 0.513 nan 8.210 nan 0.000 0.476 103 L N 6.589 127.796 121.223 -0.027 0.000 2.307 103 L HA 0.470 4.835 4.340 0.040 0.000 0.284 103 L C 0.202 177.062 176.870 -0.016 0.000 1.023 103 L CA -0.934 53.888 54.840 -0.031 0.000 0.810 103 L CB 1.201 43.235 42.059 -0.043 0.000 1.231 103 L HN 0.375 nan 8.230 nan 0.000 0.423 104 K N 4.276 124.672 120.400 -0.007 0.000 2.159 104 K HA 0.596 4.941 4.320 0.040 0.000 0.266 104 K C -0.684 175.922 176.600 0.009 0.000 0.975 104 K CA -0.558 55.728 56.287 -0.001 0.000 0.865 104 K CB 2.389 34.891 32.500 0.004 0.000 1.087 104 K HN 0.500 nan 8.250 nan 0.000 0.446 105 L N 1.746 122.975 121.223 0.011 0.000 2.295 105 L HA 0.213 4.577 4.340 0.040 0.000 0.285 105 L C 1.371 178.253 176.870 0.021 0.000 1.035 105 L CA -0.380 54.473 54.840 0.022 0.000 0.806 105 L CB 1.586 43.661 42.059 0.027 0.000 1.214 105 L HN 0.632 nan 8.230 nan 0.000 0.426 106 S N 0.393 116.108 115.700 0.025 0.000 2.423 106 S HA -0.068 4.426 4.470 0.040 0.000 0.231 106 S C 0.723 175.336 174.600 0.022 0.000 1.014 106 S CA 0.949 59.162 58.200 0.022 0.000 0.965 106 S CB -0.031 63.183 63.200 0.023 0.000 0.785 106 S HN 0.708 nan 8.310 nan 0.000 0.495 107 T N 2.605 117.176 114.554 0.027 0.000 2.758 107 T HA 0.374 4.748 4.350 0.040 0.000 0.285 107 T C -0.076 174.647 174.700 0.037 0.000 0.981 107 T CA -0.361 61.757 62.100 0.030 0.000 0.965 107 T CB 1.487 70.373 68.868 0.030 0.000 0.927 107 T HN 0.018 nan 8.240 nan 0.000 0.448 108 S N 2.782 118.506 115.700 0.039 0.000 2.572 108 S HA 0.331 4.825 4.470 0.040 0.000 0.279 108 S C 0.331 174.975 174.600 0.074 0.000 1.341 108 S CA -0.468 57.763 58.200 0.051 0.000 1.043 108 S CB 0.186 63.415 63.200 0.048 0.000 0.887 108 S HN 0.538 nan 8.310 nan 0.000 0.516 109 I N 4.152 124.789 120.570 0.110 0.000 2.502 109 I HA 0.270 4.464 4.170 0.040 0.000 0.276 109 I C -2.419 173.829 176.117 0.218 0.000 1.057 109 I CA -2.217 59.169 61.300 0.144 0.000 1.163 109 I CB 1.238 39.331 38.000 0.154 0.000 1.288 109 I HN 0.322 nan 8.210 nan 0.000 0.479 110 P HA 0.119 nan 4.420 nan 0.000 0.274 110 P C -0.226 177.106 177.300 0.054 0.000 1.231 110 P CA -0.268 62.924 63.100 0.154 0.000 0.790 110 P CB 0.666 32.415 31.700 0.083 0.000 0.951 111 S N 0.283 115.937 115.700 -0.077 0.000 2.565 111 S HA 0.713 5.207 4.470 0.040 0.000 0.276 111 S C 0.388 174.906 174.600 -0.136 0.000 1.326 111 S CA 0.089 58.104 58.200 -0.308 0.000 1.045 111 S CB 0.225 63.029 63.200 -0.661 0.000 0.918 111 S HN 0.919 nan 8.310 nan 0.000 0.505 112 G N 0.027 108.754 108.800 -0.121 0.000 2.337 112 G HA2 0.558 4.543 3.960 0.040 0.000 0.310 112 G HA3 0.558 4.543 3.960 0.040 0.000 0.310 112 G C 0.046 174.918 174.900 -0.046 0.000 1.534 112 G CA -0.100 44.961 45.100 -0.065 0.000 0.982 112 G HN 2.128 nan 8.290 nan 0.000 0.672 113 G N 0.555 109.336 108.800 -0.031 0.000 2.528 113 G HA2 -0.256 3.728 3.960 0.040 0.000 0.262 113 G HA3 -0.256 3.728 3.960 0.040 0.000 0.262 113 G C 0.756 175.643 174.900 -0.022 0.000 1.200 113 G CA 0.601 45.690 45.100 -0.019 0.000 0.951 113 G HN 1.440 nan 8.290 nan 0.000 0.566 114 N N 0.981 119.675 118.700 -0.010 0.000 2.362 114 N HA 0.173 4.938 4.740 0.040 0.000 0.204 114 N C 0.352 175.858 175.510 -0.007 0.000 1.166 114 N CA 0.471 53.516 53.050 -0.009 0.000 0.831 114 N CB 0.028 38.518 38.487 0.004 0.000 1.008 114 N HN 0.454 nan 8.380 nan 0.000 0.472 115 I N 0.181 120.737 120.570 -0.023 0.000 2.377 115 I HA 0.448 4.642 4.170 0.040 0.000 0.293 115 I C 0.645 176.682 176.117 -0.133 0.000 0.987 115 I CA -0.621 60.657 61.300 -0.036 0.000 1.185 115 I CB 1.959 39.952 38.000 -0.012 0.000 1.341 115 I HN -0.136 nan 8.210 nan 0.000 0.455 116 G N 4.394 113.128 108.800 -0.111 0.000 2.684 116 G HA2 0.615 4.600 3.960 0.040 0.000 0.290 116 G HA3 0.615 4.600 3.960 0.040 0.000 0.290 116 G C -1.970 172.928 174.900 -0.003 0.000 1.425 116 G CA -0.388 44.594 45.100 -0.198 0.000 0.822 116 G HN 0.216 nan 8.290 nan 0.000 0.482 117 Y N 0.170 120.570 120.300 0.167 0.000 2.420 117 Y HA 0.688 5.262 4.550 0.039 0.000 0.334 117 Y C 0.900 176.842 175.900 0.070 0.000 1.094 117 Y CA -1.153 57.035 58.100 0.146 0.000 1.126 117 Y CB 1.703 40.206 38.460 0.071 0.000 1.217 117 Y HN 0.752 nan 8.280 nan 0.000 0.462 118 A N 3.404 126.277 122.820 0.089 0.000 2.477 118 A HA 0.354 4.699 4.320 0.040 0.000 0.246 118 A C 0.219 177.695 177.584 -0.180 0.000 1.078 118 A CA -0.583 51.200 52.037 -0.423 0.000 0.770 118 A CB 0.044 18.676 19.000 -0.614 0.000 1.011 118 A HN 0.608 nan 8.150 nan 0.000 0.494 119 R N 2.218 122.599 120.500 -0.198 0.000 2.216 119 R HA 0.317 4.682 4.340 0.040 0.000 0.332 119 R C -0.588 175.643 176.300 -0.115 0.000 1.056 119 R CA -0.097 55.944 56.100 -0.098 0.000 0.901 119 R CB 0.410 30.679 30.300 -0.051 0.000 1.039 119 R HN 0.694 nan 8.270 nan 0.000 0.456 120 L N 2.179 123.358 121.223 -0.073 0.000 2.350 120 L HA 0.355 4.719 4.340 0.040 0.000 0.275 120 L C 0.931 177.782 176.870 -0.032 0.000 1.099 120 L CA -0.752 54.057 54.840 -0.052 0.000 0.808 120 L CB 1.081 43.123 42.059 -0.028 0.000 1.149 120 L HN 0.550 nan 8.230 nan 0.000 0.442 121 A N 2.476 125.281 122.820 -0.024 0.000 2.531 121 A HA 0.403 4.747 4.320 0.040 0.000 0.236 121 A C 0.564 178.142 177.584 -0.010 0.000 1.062 121 A CA -0.028 51.995 52.037 -0.022 0.000 0.760 121 A CB 0.131 19.113 19.000 -0.030 0.000 0.995 121 A HN 0.841 nan 8.150 nan 0.000 0.501 122 A N 2.591 125.402 122.820 -0.015 0.000 2.511 122 A HA 0.432 4.776 4.320 0.040 0.000 0.242 122 A C 1.009 178.596 177.584 0.004 0.000 1.069 122 A CA 0.627 52.660 52.037 -0.006 0.000 0.763 122 A CB -0.256 18.738 19.000 -0.011 0.000 1.001 122 A HN 1.743 nan 8.150 nan 0.000 0.498 123 S N 1.771 117.479 115.700 0.013 0.000 2.563 123 S HA 0.366 4.860 4.470 0.040 0.000 0.294 123 S C 1.550 176.161 174.600 0.019 0.000 1.279 123 S CA 1.254 59.468 58.200 0.025 0.000 1.069 123 S CB -0.333 62.884 63.200 0.028 0.000 0.828 123 S HN 2.489 nan 8.310 nan 0.000 0.497 124 G N 3.012 111.828 108.800 0.027 0.000 2.217 124 G HA2 -0.273 3.711 3.960 0.040 0.000 0.246 124 G HA3 -0.273 3.711 3.960 0.040 0.000 0.246 124 G C 0.232 175.138 174.900 0.010 0.000 0.990 124 G CA 0.409 45.522 45.100 0.022 0.000 0.627 124 G HN 1.812 nan 8.290 nan 0.000 0.522 125 S N -0.106 115.594 115.700 -0.000 0.000 2.580 125 S HA 0.576 5.070 4.470 0.040 0.000 0.274 125 S C -0.585 173.993 174.600 -0.036 0.000 1.329 125 S CA 0.391 58.577 58.200 -0.024 0.000 1.036 125 S CB 2.277 65.454 63.200 -0.038 0.000 0.919 125 S HN 0.515 nan 8.310 nan 0.000 0.515 126 D N 1.446 121.809 120.400 -0.063 0.000 2.863 126 D HA 0.543 5.207 4.640 0.040 0.000 0.245 126 D C -2.820 173.382 176.300 -0.164 0.000 1.211 126 D CA -1.508 52.438 54.000 -0.090 0.000 0.888 126 D CB 1.436 42.221 40.800 -0.024 0.000 1.483 126 D HN 0.369 nan 8.370 nan 0.000 0.533 127 P HA 0.109 nan 4.420 nan 0.000 0.266 127 P C -0.683 176.516 177.300 -0.169 0.000 1.195 127 P CA -0.414 62.482 63.100 -0.340 0.000 0.768 127 P CB 0.643 31.918 31.700 -0.709 0.000 0.838 128 V N 2.676 122.522 119.914 -0.113 0.000 2.498 128 V HA 0.345 4.489 4.120 0.040 0.000 0.279 128 V C 0.784 176.856 176.094 -0.037 0.000 1.048 128 V CA -0.778 61.487 62.300 -0.059 0.000 0.967 128 V CB 0.620 32.415 31.823 -0.047 0.000 0.988 128 V HN 0.781 nan 8.190 nan 0.000 0.473 129 A N 4.231 127.044 122.820 -0.012 0.000 2.565 129 A HA 0.460 4.804 4.320 0.040 0.000 0.237 129 A C 1.580 179.163 177.584 -0.002 0.000 1.053 129 A CA 0.811 52.851 52.037 0.005 0.000 0.755 129 A CB -0.546 18.462 19.000 0.014 0.000 0.980 129 A HN 2.126 nan 8.150 nan 0.000 0.506 130 G N 1.210 110.012 108.800 0.003 0.000 2.258 130 G HA2 -0.186 3.798 3.960 0.040 0.000 0.233 130 G HA3 -0.186 3.798 3.960 0.040 0.000 0.233 130 G C 0.768 175.664 174.900 -0.006 0.000 1.006 130 G CA 0.808 45.908 45.100 0.000 0.000 0.620 130 G HN 2.282 nan 8.290 nan 0.000 0.511 131 S N 0.118 115.809 115.700 -0.015 0.000 2.579 131 S HA 0.566 5.061 4.470 0.040 0.000 0.275 131 S C 0.438 175.027 174.600 -0.019 0.000 1.345 131 S CA 0.872 59.059 58.200 -0.023 0.000 1.031 131 S CB 1.733 64.909 63.200 -0.041 0.000 0.892 131 S HN 1.498 nan 8.310 nan 0.000 0.529 132 S N 1.376 117.066 115.700 -0.016 0.000 2.489 132 S HA 0.596 5.090 4.470 0.040 0.000 0.277 132 S C -0.145 174.449 174.600 -0.011 0.000 1.230 132 S CA -0.336 57.859 58.200 -0.008 0.000 1.053 132 S CB -0.312 62.886 63.200 -0.004 0.000 0.955 132 S HN 1.213 nan 8.310 nan 0.000 0.488 133 A N 4.227 127.042 122.820 -0.008 0.000 2.374 133 A HA 0.775 5.120 4.320 0.040 0.000 0.317 133 A C -0.345 177.243 177.584 0.008 0.000 1.094 133 A CA -0.707 51.324 52.037 -0.011 0.000 0.765 133 A CB 1.589 20.565 19.000 -0.041 0.000 1.268 133 A HN 0.701 nan 8.150 nan 0.000 0.438 134 T N 1.101 115.682 114.554 0.044 0.000 2.812 134 T HA 0.542 4.916 4.350 0.040 0.000 0.282 134 T C -0.928 173.806 174.700 0.056 0.000 0.990 134 T CA -0.397 61.753 62.100 0.084 0.000 0.960 134 T CB 1.330 70.304 68.868 0.176 0.000 0.948 134 T HN 0.906 nan 8.240 nan 0.000 0.438 135 V N 2.296 122.200 119.914 -0.017 0.000 2.628 135 V HA 0.937 5.081 4.120 0.040 0.000 0.306 135 V C -0.950 175.024 176.094 -0.199 0.000 1.045 135 V CA -0.565 61.683 62.300 -0.086 0.000 0.905 135 V CB 1.417 33.229 31.823 -0.019 0.000 0.997 135 V HN 1.148 nan 8.190 nan 0.000 0.436 136 A N 3.977 126.576 122.820 -0.368 0.000 2.498 136 A HA 1.070 5.415 4.320 0.040 0.000 0.298 136 A C -0.101 177.238 177.584 -0.409 0.000 1.075 136 A CA 0.023 51.745 52.037 -0.525 0.000 0.714 136 A CB 1.957 20.290 19.000 -1.112 0.000 1.299 136 A HN 2.056 nan 8.150 nan 0.000 0.407 137 G N -0.865 107.665 108.800 -0.451 0.000 2.321 137 G HA2 0.401 4.386 3.960 0.040 0.000 0.296 137 G HA3 0.401 4.386 3.960 0.040 0.000 0.296 137 G C -0.963 173.716 174.900 -0.367 0.000 1.287 137 G CA -0.458 44.415 45.100 -0.378 0.000 0.846 137 G HN 0.765 nan 8.290 nan 0.000 0.508 138 W N 1.134 122.418 121.300 -0.027 0.000 2.926 138 W HA 0.416 5.104 4.660 0.046 0.000 0.419 138 W C 0.926 177.443 176.519 -0.004 0.000 0.993 138 W CA -0.118 57.223 57.345 -0.007 0.000 2.025 138 W CB 0.962 30.427 29.460 0.007 0.000 1.152 138 W HN 0.771 nan 8.180 nan 0.000 0.659 139 G N 0.718 109.614 108.800 0.160 0.000 2.525 139 G HA2 0.474 4.458 3.960 0.040 0.000 0.287 139 G HA3 0.474 4.458 3.960 0.040 0.000 0.287 139 G C -0.102 174.835 174.900 0.062 0.000 1.350 139 G CA -0.496 44.659 45.100 0.092 0.000 1.039 139 G HN 0.031 nan 8.290 nan 0.000 0.513 140 A N -1.084 121.760 122.820 0.040 0.000 2.520 140 A HA 0.420 4.765 4.320 0.040 0.000 0.235 140 A C 1.540 179.137 177.584 0.022 0.000 1.065 140 A CA 0.817 52.873 52.037 0.031 0.000 0.764 140 A CB 0.075 19.088 19.000 0.020 0.000 1.002 140 A HN 1.177 nan 8.150 nan 0.000 0.502 141 T N -1.303 113.264 114.554 0.021 0.000 3.060 141 T HA 0.326 4.700 4.350 0.040 0.000 0.249 141 T C 0.499 175.207 174.700 0.013 0.000 1.079 141 T CA 0.554 62.663 62.100 0.015 0.000 1.013 141 T CB -0.550 68.328 68.868 0.016 0.000 0.975 141 T HN 1.257 nan 8.240 nan 0.000 0.518 142 S N -0.095 115.613 115.700 0.014 0.000 2.579 142 S HA 0.470 4.964 4.470 0.040 0.000 0.272 142 S C -0.984 173.622 174.600 0.009 0.000 1.141 142 S CA -1.107 57.100 58.200 0.011 0.000 0.843 142 S CB 1.832 65.039 63.200 0.011 0.000 1.122 142 S HN 0.312 nan 8.310 nan 0.000 0.468 143 E N 0.141 120.346 120.200 0.007 0.000 2.493 143 E HA 0.340 4.714 4.350 0.040 0.000 0.255 143 E C 1.226 177.828 176.600 0.004 0.000 0.999 143 E CA 1.200 57.602 56.400 0.003 0.000 0.934 143 E CB -0.426 29.274 29.700 0.000 0.000 0.940 143 E HN 1.359 nan 8.360 nan 0.000 0.473 144 G N 3.002 111.804 108.800 0.004 0.000 2.157 144 G HA2 -0.244 3.740 3.960 0.040 0.000 0.248 144 G HA3 -0.244 3.740 3.960 0.040 0.000 0.248 144 G C 0.444 175.351 174.900 0.011 0.000 0.979 144 G CA -0.143 44.961 45.100 0.006 0.000 0.650 144 G HN 0.850 nan 8.290 nan 0.000 0.529 145 G N 0.061 108.868 108.800 0.013 0.000 2.483 145 G HA2 0.553 4.537 3.960 0.040 0.000 0.248 145 G HA3 0.553 4.537 3.960 0.040 0.000 0.248 145 G C 1.083 175.996 174.900 0.022 0.000 1.248 145 G CA 0.958 46.068 45.100 0.017 0.000 0.838 145 G HN 1.273 nan 8.290 nan 0.000 0.566 146 S N 0.036 115.750 115.700 0.023 0.000 2.492 146 S HA 0.129 4.623 4.470 0.040 0.000 0.218 146 S C 1.160 175.780 174.600 0.033 0.000 1.016 146 S CA -0.004 58.212 58.200 0.027 0.000 0.916 146 S CB 0.131 63.346 63.200 0.024 0.000 0.791 146 S HN 0.425 nan 8.310 nan 0.000 0.513 147 S N 3.038 118.757 115.700 0.032 0.000 2.562 147 S HA 0.417 4.911 4.470 0.040 0.000 0.281 147 S C 0.000 174.630 174.600 0.050 0.000 1.333 147 S CA -0.211 58.012 58.200 0.039 0.000 1.052 147 S CB 0.603 63.824 63.200 0.035 0.000 0.884 147 S HN 0.651 nan 8.310 nan 0.000 0.506 148 T N 1.312 115.904 114.554 0.062 0.000 2.881 148 T HA 0.489 4.864 4.350 0.040 0.000 0.291 148 T C -3.022 171.745 174.700 0.110 0.000 0.990 148 T CA -1.967 60.186 62.100 0.088 0.000 0.976 148 T CB 1.141 70.066 68.868 0.095 0.000 0.970 148 T HN 0.266 nan 8.240 nan 0.000 0.438 149 P HA 0.111 nan 4.420 nan 0.000 0.266 149 P C 1.025 178.469 177.300 0.239 0.000 1.195 149 P CA -0.370 62.821 63.100 0.151 0.000 0.768 149 P CB 0.767 32.543 31.700 0.127 0.000 0.838 150 V N 1.398 121.424 119.914 0.187 0.000 2.379 150 V HA -0.103 4.041 4.120 0.040 0.000 0.245 150 V C 1.081 177.391 176.094 0.359 0.000 1.044 150 V CA 1.514 63.937 62.300 0.204 0.000 1.036 150 V CB -0.780 31.109 31.823 0.110 0.000 0.664 150 V HN 0.586 nan 8.190 nan 0.000 0.453 151 N N 0.998 119.859 118.700 0.269 0.000 2.473 151 N HA 0.341 5.105 4.740 0.040 0.000 0.291 151 N C -0.579 174.960 175.510 0.049 0.000 1.083 151 N CA -0.570 52.621 53.050 0.235 0.000 0.951 151 N CB 1.864 40.425 38.487 0.123 0.000 1.164 151 N HN 0.100 nan 8.380 nan 0.000 0.480 152 L N 2.218 123.343 121.223 -0.163 0.000 2.578 152 L HA 0.057 4.421 4.340 0.040 0.000 0.279 152 L C -0.532 176.122 176.870 -0.360 0.000 1.227 152 L CA 0.726 55.139 54.840 -0.711 0.000 0.900 152 L CB -0.052 41.588 42.059 -0.700 0.000 1.144 152 L HN 0.365 nan 8.230 nan 0.000 0.496 153 L N 5.463 126.454 121.223 -0.387 0.000 2.322 153 L HA 0.674 5.038 4.340 0.040 0.000 0.269 153 L C -0.358 176.378 176.870 -0.224 0.000 1.012 153 L CA -0.976 53.738 54.840 -0.209 0.000 0.815 153 L CB 1.658 43.639 42.059 -0.130 0.000 1.295 153 L HN 0.669 nan 8.230 nan 0.000 0.438 154 K N 0.230 120.566 120.400 -0.107 0.000 2.512 154 K HA 0.850 5.194 4.320 0.040 0.000 0.263 154 K C -1.837 174.752 176.600 -0.018 0.000 0.966 154 K CA -0.824 55.424 56.287 -0.065 0.000 0.851 154 K CB 2.867 35.414 32.500 0.079 0.000 1.395 154 K HN 0.339 nan 8.250 nan 0.000 0.440 155 V N 0.608 120.520 119.914 -0.003 0.000 3.048 155 V HA 0.453 4.597 4.120 0.040 0.000 0.303 155 V C -1.653 174.455 176.094 0.023 0.000 1.214 155 V CA -0.264 62.041 62.300 0.010 0.000 0.984 155 V CB 2.694 34.519 31.823 0.005 0.000 1.054 155 V HN 0.987 nan 8.190 nan 0.000 0.430 156 T N 5.053 119.621 114.554 0.023 0.000 2.797 156 T HA 0.742 5.116 4.350 0.040 0.000 0.279 156 T C -0.710 174.000 174.700 0.017 0.000 0.991 156 T CA -0.332 61.782 62.100 0.023 0.000 0.979 156 T CB 1.296 70.178 68.868 0.023 0.000 0.943 156 T HN 1.115 nan 8.240 nan 0.000 0.444 157 V N 1.511 121.433 119.914 0.013 0.000 2.971 157 V HA 0.799 4.943 4.120 0.040 0.000 0.309 157 V C -2.947 173.155 176.094 0.013 0.000 1.130 157 V CA -3.071 59.239 62.300 0.017 0.000 0.964 157 V CB 1.981 33.822 31.823 0.030 0.000 1.029 157 V HN 0.556 nan 8.190 nan 0.000 0.427 158 P HA 0.357 nan 4.420 nan 0.000 0.278 158 P C -0.277 177.043 177.300 0.035 0.000 1.238 158 P CA -0.285 62.825 63.100 0.018 0.000 0.794 158 P CB 0.703 32.412 31.700 0.016 0.000 0.955 159 I N 2.282 122.871 120.570 0.032 0.000 2.683 159 I HA -0.007 4.187 4.170 0.040 0.000 0.286 159 I C 0.628 176.784 176.117 0.065 0.000 1.175 159 I CA 0.039 61.379 61.300 0.067 0.000 1.429 159 I CB -0.142 37.873 38.000 0.026 0.000 1.371 159 I HN 0.072 nan 8.210 nan 0.000 0.569 160 V N 6.313 126.284 119.914 0.095 0.000 2.465 160 V HA 0.139 4.283 4.120 0.040 0.000 0.279 160 V C 0.747 176.891 176.094 0.082 0.000 1.045 160 V CA -0.739 61.607 62.300 0.076 0.000 0.938 160 V CB 1.394 33.263 31.823 0.077 0.000 0.986 160 V HN 0.961 nan 8.190 nan 0.000 0.467 161 S N 4.710 120.444 115.700 0.056 0.000 2.558 161 S HA 0.014 4.508 4.470 0.040 0.000 0.291 161 S C 1.166 175.807 174.600 0.069 0.000 1.306 161 S CA -0.017 58.215 58.200 0.053 0.000 1.056 161 S CB 0.388 63.609 63.200 0.034 0.000 0.836 161 S HN 0.764 nan 8.310 nan 0.000 0.504 162 R N 2.293 122.839 120.500 0.077 0.000 2.127 162 R HA -0.140 4.224 4.340 0.040 0.000 0.238 162 R C 2.324 178.668 176.300 0.072 0.000 1.134 162 R CA 1.491 57.642 56.100 0.085 0.000 0.975 162 R CB -0.938 29.414 30.300 0.086 0.000 0.865 162 R HN 0.885 nan 8.270 nan 0.000 0.447 163 A N -0.235 122.617 122.820 0.054 0.000 1.877 163 A HA -0.143 4.201 4.320 0.040 0.000 0.216 163 A C 2.168 179.776 177.584 0.041 0.000 1.186 163 A CA 2.023 54.086 52.037 0.044 0.000 0.620 163 A CB -0.964 18.055 19.000 0.031 0.000 0.822 163 A HN 0.425 nan 8.150 nan 0.000 0.443 164 T N -1.115 113.460 114.554 0.034 0.000 2.720 164 T HA -0.210 4.164 4.350 0.040 0.000 0.268 164 T C 1.925 176.646 174.700 0.034 0.000 1.037 164 T CA 1.518 63.630 62.100 0.019 0.000 1.144 164 T CB -0.745 68.130 68.868 0.012 0.000 0.864 164 T HN 0.579 nan 8.240 nan 0.000 0.444 165 c N 1.544 120.191 118.600 0.078 0.000 2.429 165 c HA -0.013 4.581 4.570 0.040 0.000 0.277 165 c C 2.884 177.097 174.090 0.204 0.000 1.262 165 c CA 0.559 56.980 56.329 0.153 0.000 1.733 165 c CB -1.016 41.578 42.510 0.139 0.000 2.010 165 c HN 0.513 nan 8.230 nan 0.000 0.483 166 R N 0.631 121.215 120.500 0.140 0.000 2.091 166 R HA -0.148 4.216 4.340 0.040 0.000 0.238 166 R C 2.359 178.718 176.300 0.099 0.000 1.136 166 R CA 1.659 57.839 56.100 0.133 0.000 0.959 166 R CB -0.565 29.790 30.300 0.092 0.000 0.856 166 R HN 0.600 nan 8.270 nan 0.000 0.437 167 A N 1.194 124.043 122.820 0.048 0.000 1.933 167 A HA -0.225 4.119 4.320 0.040 0.000 0.218 167 A C 2.053 179.612 177.584 -0.042 0.000 1.175 167 A CA 1.304 53.342 52.037 0.002 0.000 0.628 167 A CB -0.322 18.663 19.000 -0.025 0.000 0.814 167 A HN 0.362 nan 8.150 nan 0.000 0.444 168 Q N -2.199 117.554 119.800 -0.078 0.000 2.049 168 Q HA -0.114 4.251 4.340 0.040 0.000 0.198 168 Q C 1.479 177.351 176.000 -0.213 0.000 0.971 168 Q CA 1.676 57.291 55.803 -0.312 0.000 0.833 168 Q CB -0.156 28.306 28.738 -0.460 0.000 0.896 168 Q HN 0.848 nan 8.270 nan 0.000 0.434 169 Y N -0.893 119.478 120.300 0.117 0.000 2.462 169 Y HA 0.313 4.876 4.550 0.022 0.000 0.253 169 Y C 0.775 176.769 175.900 0.157 0.000 1.095 169 Y CA 0.440 58.667 58.100 0.212 0.000 1.283 169 Y CB 1.279 39.898 38.460 0.265 0.000 1.138 169 Y HN 0.122 nan 8.280 nan 0.000 0.522 170 G N -0.265 108.673 108.800 0.230 0.000 2.712 170 G HA2 -0.204 3.780 3.960 0.040 0.000 0.686 170 G HA3 -0.204 3.780 3.960 0.040 0.000 0.686 170 G C 0.460 175.449 174.900 0.148 0.000 1.181 170 G CA -0.255 44.938 45.100 0.155 0.000 0.762 170 G HN 0.072 nan 8.290 nan 0.000 0.641 171 T N 1.526 116.139 114.554 0.098 0.000 2.684 171 T HA -0.154 4.220 4.350 0.040 0.000 0.267 171 T C 2.802 177.548 174.700 0.076 0.000 1.036 171 T CA 2.361 64.510 62.100 0.081 0.000 1.148 171 T CB -0.345 68.555 68.868 0.055 0.000 0.863 171 T HN 0.761 nan 8.240 nan 0.000 0.436 172 S N 1.397 117.133 115.700 0.061 0.000 2.387 172 S HA -0.125 4.369 4.470 0.040 0.000 0.230 172 S C 2.512 177.138 174.600 0.044 0.000 1.035 172 S CA 1.071 59.294 58.200 0.039 0.000 1.014 172 S CB -0.576 62.638 63.200 0.022 0.000 0.836 172 S HN 0.624 nan 8.310 nan 0.000 0.466 173 A N 0.509 123.382 122.820 0.088 0.000 2.015 173 A HA 0.097 4.441 4.320 0.040 0.000 0.219 173 A C 0.734 178.414 177.584 0.160 0.000 1.163 173 A CA 0.773 52.874 52.037 0.105 0.000 0.646 173 A CB -0.152 18.992 19.000 0.241 0.000 0.806 173 A HN 0.376 nan 8.150 nan 0.000 0.448 174 I N 1.478 122.140 120.570 0.154 0.000 2.382 174 I HA 0.250 4.444 4.170 0.040 0.000 0.285 174 I C 0.525 176.702 176.117 0.100 0.000 1.007 174 I CA -0.095 61.294 61.300 0.148 0.000 1.142 174 I CB 0.506 38.586 38.000 0.134 0.000 1.289 174 I HN 0.242 nan 8.210 nan 0.000 0.453 175 T N 1.777 116.385 114.554 0.091 0.000 2.884 175 T HA 0.346 4.721 4.350 0.040 0.000 0.277 175 T C 0.908 175.657 174.700 0.082 0.000 0.976 175 T CA -0.683 61.457 62.100 0.068 0.000 0.956 175 T CB 1.446 70.340 68.868 0.043 0.000 1.113 175 T HN 0.471 nan 8.240 nan 0.000 0.554 176 N N 0.103 118.845 118.700 0.070 0.000 2.515 176 N HA -0.050 4.714 4.740 0.040 0.000 0.185 176 N C 1.082 176.650 175.510 0.098 0.000 1.109 176 N CA 0.390 53.491 53.050 0.084 0.000 0.903 176 N CB 0.054 38.580 38.487 0.066 0.000 0.969 176 N HN 0.556 nan 8.380 nan 0.000 0.450 177 Q N 0.015 119.864 119.800 0.081 0.000 2.444 177 Q HA 0.237 4.601 4.340 0.040 0.000 0.206 177 Q C 0.125 176.194 176.000 0.114 0.000 0.948 177 Q CA 0.471 56.324 55.803 0.083 0.000 0.946 177 Q CB 0.242 28.991 28.738 0.018 0.000 1.027 177 Q HN 0.335 nan 8.270 nan 0.000 0.513 178 M N 0.192 119.869 119.600 0.129 0.000 2.602 178 M HA 0.563 5.067 4.480 0.040 0.000 0.312 178 M C -0.886 175.524 176.300 0.184 0.000 1.181 178 M CA -1.166 54.199 55.300 0.108 0.000 0.910 178 M CB 1.887 34.543 32.600 0.092 0.000 1.723 178 M HN 0.043 nan 8.290 nan 0.000 0.459 179 F N -0.738 119.264 119.950 0.088 0.000 2.640 179 F HA 0.930 5.482 4.527 0.042 0.000 0.324 179 F C -1.388 174.476 175.800 0.106 0.000 1.077 179 F CA -1.197 56.850 58.000 0.077 0.000 0.965 179 F CB 1.011 40.048 39.000 0.063 0.000 1.351 179 F HN 0.509 nan 8.300 nan 0.000 0.487 180 c N 1.545 120.275 118.600 0.216 0.000 2.561 180 c HA 0.999 5.593 4.570 0.040 0.000 0.319 180 c C -0.180 174.056 174.090 0.244 0.000 1.198 180 c CA -0.417 55.992 56.329 0.132 0.000 1.665 180 c CB 0.775 43.324 42.510 0.066 0.000 2.258 180 c HN 1.149 nan 8.230 nan 0.000 0.493 181 A N 1.348 124.301 122.820 0.222 0.000 2.549 181 A HA 1.027 5.371 4.320 0.040 0.000 0.297 181 A C -0.413 177.259 177.584 0.147 0.000 1.061 181 A CA 0.349 52.487 52.037 0.168 0.000 0.690 181 A CB 1.489 20.534 19.000 0.074 0.000 1.287 181 A HN 2.303 nan 8.150 nan 0.000 0.402 182 G N -1.108 107.746 108.800 0.091 0.000 2.368 182 G HA2 0.596 4.580 3.960 0.040 0.000 0.302 182 G HA3 0.596 4.580 3.960 0.040 0.000 0.302 182 G C -1.025 173.901 174.900 0.044 0.000 1.329 182 G CA 0.265 45.408 45.100 0.071 0.000 0.935 182 G HN 2.173 nan 8.290 nan 0.000 0.590 183 V N -1.645 118.288 119.914 0.033 0.000 2.540 183 V HA 0.785 4.929 4.120 0.040 0.000 0.302 183 V C 1.349 177.448 176.094 0.008 0.000 1.035 183 V CA 0.643 62.954 62.300 0.018 0.000 0.873 183 V CB 1.047 32.879 31.823 0.016 0.000 0.992 183 V HN 1.978 nan 8.190 nan 0.000 0.428 184 S N 2.745 118.444 115.700 -0.002 0.000 2.383 184 S HA -0.154 4.340 4.470 0.040 0.000 0.227 184 S C 1.687 176.275 174.600 -0.019 0.000 1.026 184 S CA 1.426 59.615 58.200 -0.018 0.000 0.981 184 S CB -0.750 62.437 63.200 -0.022 0.000 0.818 184 S HN 1.605 nan 8.310 nan 0.000 0.472 185 S N 1.014 116.709 115.700 -0.009 0.000 2.660 185 S HA 0.469 4.963 4.470 0.040 0.000 0.223 185 S C 1.235 175.838 174.600 0.004 0.000 0.963 185 S CA 0.077 58.275 58.200 -0.004 0.000 0.932 185 S CB -1.304 61.894 63.200 -0.002 0.000 0.775 185 S HN 1.530 nan 8.310 nan 0.000 0.531 186 G N 0.291 109.097 108.800 0.009 0.000 2.760 186 G HA2 0.328 4.312 3.960 0.040 0.000 0.246 186 G HA3 0.328 4.312 3.960 0.040 0.000 0.246 186 G C 0.569 175.481 174.900 0.019 0.000 1.359 186 G CA -0.152 44.960 45.100 0.020 0.000 0.861 186 G HN 1.703 nan 8.290 nan 0.000 0.541 187 G N -1.714 107.100 108.800 0.023 0.000 2.194 187 G HA2 -0.124 3.860 3.960 0.040 0.000 0.236 187 G HA3 -0.124 3.860 3.960 0.040 0.000 0.236 187 G C 0.187 175.099 174.900 0.018 0.000 0.987 187 G CA 1.442 46.553 45.100 0.018 0.000 0.635 187 G HN 1.287 nan 8.290 nan 0.000 0.520 188 K N 0.488 120.902 120.400 0.023 0.000 2.507 188 K HA 0.627 4.971 4.320 0.040 0.000 0.252 188 K C -1.519 175.103 176.600 0.038 0.000 0.943 188 K CA -0.813 55.489 56.287 0.025 0.000 0.808 188 K CB 2.300 34.813 32.500 0.023 0.000 1.142 188 K HN 0.130 nan 8.250 nan 0.000 0.426 189 D N 0.292 120.715 120.400 0.038 0.000 2.764 189 D HA 0.109 4.773 4.640 0.040 0.000 0.293 189 D C -1.050 175.279 176.300 0.048 0.000 1.287 189 D CA -0.286 53.748 54.000 0.056 0.000 0.768 189 D CB 1.703 42.527 40.800 0.039 0.000 1.288 189 D HN 0.445 nan 8.370 nan 0.000 0.426 190 S N -0.506 115.234 115.700 0.068 0.000 2.652 190 S HA 0.746 5.240 4.470 0.040 0.000 0.270 190 S C 0.168 174.765 174.600 -0.005 0.000 1.243 190 S CA -0.456 57.766 58.200 0.036 0.000 0.999 190 S CB 1.594 64.839 63.200 0.074 0.000 0.973 190 S HN 0.663 nan 8.310 nan 0.000 0.544 191 c N 0.066 118.661 118.600 -0.009 0.000 3.275 191 c HA 0.552 5.146 4.570 0.040 0.000 0.373 191 c C -1.293 172.786 174.090 -0.019 0.000 1.934 191 c CA -0.481 55.839 56.329 -0.015 0.000 1.228 191 c CB 0.823 43.332 42.510 -0.002 0.000 2.317 191 c HN 0.972 nan 8.230 nan 0.000 0.437 192 Q N 0.569 120.356 119.800 -0.021 0.000 2.274 192 Q HA 0.439 4.804 4.340 0.040 0.000 0.280 192 Q C 0.865 176.847 176.000 -0.030 0.000 1.047 192 Q CA 1.880 57.659 55.803 -0.039 0.000 0.907 192 Q CB 0.298 29.012 28.738 -0.040 0.000 1.171 192 Q HN 1.460 nan 8.270 nan 0.000 0.381 193 G N 2.705 111.465 108.800 -0.066 0.000 2.195 193 G HA2 -0.219 3.765 3.960 0.040 0.000 0.224 193 G HA3 -0.219 3.765 3.960 0.040 0.000 0.224 193 G C 0.471 175.386 174.900 0.026 0.000 0.990 193 G CA 0.125 45.203 45.100 -0.037 0.000 0.639 193 G HN 0.614 nan 8.290 nan 0.000 0.514 194 D N 0.889 121.300 120.400 0.019 0.000 2.354 194 D HA 0.194 4.858 4.640 0.040 0.000 0.209 194 D C 1.440 177.757 176.300 0.027 0.000 1.015 194 D CA 0.670 54.695 54.000 0.042 0.000 0.867 194 D CB 0.156 40.968 40.800 0.021 0.000 0.933 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.635 115.061 115.700 -0.006 0.000 2.558 195 S HA 0.278 4.773 4.470 0.040 0.000 0.287 195 S C 1.613 176.184 174.600 -0.049 0.000 1.321 195 S CA 0.818 59.016 58.200 -0.004 0.000 1.048 195 S CB 0.991 64.212 63.200 0.035 0.000 0.844 195 S HN 0.464 nan 8.310 nan 0.000 0.512 196 G N 1.725 110.501 108.800 -0.040 0.000 2.347 196 G HA2 -0.234 3.750 3.960 0.040 0.000 0.247 196 G HA3 -0.234 3.750 3.960 0.040 0.000 0.247 196 G C 0.509 175.445 174.900 0.060 0.000 1.037 196 G CA 0.196 45.283 45.100 -0.021 0.000 0.622 196 G HN 1.159 nan 8.290 nan 0.000 0.521 197 G N 1.273 110.121 108.800 0.079 0.000 2.651 197 G HA2 0.543 4.527 3.960 0.040 0.000 0.260 197 G HA3 0.543 4.527 3.960 0.040 0.000 0.260 197 G C -1.930 173.037 174.900 0.112 0.000 1.216 197 G CA -0.066 45.094 45.100 0.100 0.000 0.913 197 G HN 0.415 nan 8.290 nan 0.000 0.535 198 P HA 0.285 nan 4.420 nan 0.000 0.280 198 P C -0.725 176.622 177.300 0.079 0.000 1.244 198 P CA -0.184 63.012 63.100 0.160 0.000 0.784 198 P CB 1.595 33.498 31.700 0.338 0.000 0.913 199 I N 4.089 124.730 120.570 0.117 0.000 2.406 199 I HA 0.373 4.567 4.170 0.040 0.000 0.290 199 I C -0.478 175.707 176.117 0.114 0.000 0.999 199 I CA -1.058 60.268 61.300 0.043 0.000 1.124 199 I CB 1.623 39.513 38.000 -0.184 0.000 1.289 199 I HN 0.152 nan 8.210 nan 0.000 0.441 200 V N 3.511 123.506 119.914 0.135 0.000 2.919 200 V HA 0.663 4.808 4.120 0.040 0.000 0.316 200 V C -0.480 175.656 176.094 0.069 0.000 1.077 200 V CA -0.665 61.724 62.300 0.149 0.000 0.977 200 V CB 1.601 33.596 31.823 0.286 0.000 1.039 200 V HN 0.809 nan 8.190 nan 0.000 0.441 201 D N 1.811 122.229 120.400 0.030 0.000 2.447 201 D HA 0.202 4.866 4.640 0.040 0.000 0.265 201 D C 1.356 177.667 176.300 0.017 0.000 1.250 201 D CA 0.203 54.201 54.000 -0.004 0.000 1.046 201 D CB 0.569 41.345 40.800 -0.039 0.000 1.095 201 D HN 0.720 nan 8.370 nan 0.000 0.555 202 S N -1.100 114.599 115.700 -0.001 0.000 2.442 202 S HA -0.129 4.366 4.470 0.040 0.000 0.236 202 S C 1.579 176.178 174.600 -0.002 0.000 1.007 202 S CA 0.674 58.874 58.200 -0.000 0.000 0.965 202 S CB -0.556 62.638 63.200 -0.009 0.000 0.773 202 S HN 0.401 nan 8.310 nan 0.000 0.504 203 S N 1.991 117.690 115.700 -0.002 0.000 2.593 203 S HA 0.189 4.684 4.470 0.040 0.000 0.217 203 S C 0.366 174.973 174.600 0.012 0.000 0.966 203 S CA -0.076 58.123 58.200 -0.002 0.000 0.914 203 S CB -0.378 62.819 63.200 -0.006 0.000 0.776 203 S HN 0.540 nan 8.310 nan 0.000 0.523 204 N N 1.048 119.768 118.700 0.035 0.000 2.800 204 N HA -0.124 4.640 4.740 0.040 0.000 0.250 204 N C -0.707 174.860 175.510 0.094 0.000 1.078 204 N CA 0.927 54.030 53.050 0.088 0.000 0.804 204 N CB -1.903 36.618 38.487 0.056 0.000 1.135 204 N HN 0.344 nan 8.380 nan 0.000 0.565 205 T N 1.553 116.128 114.554 0.036 0.000 2.853 205 T HA 0.172 4.546 4.350 0.040 0.000 0.298 205 T C 0.802 175.501 174.700 -0.001 0.000 0.978 205 T CA -0.441 61.656 62.100 -0.006 0.000 1.152 205 T CB 1.068 69.924 68.868 -0.021 0.000 0.914 205 T HN 0.122 nan 8.240 nan 0.000 0.539 206 L N 6.035 127.219 121.223 -0.064 0.000 2.565 206 L HA 0.210 4.574 4.340 0.040 0.000 0.275 206 L C 1.015 177.890 176.870 0.008 0.000 1.137 206 L CA 0.266 55.084 54.840 -0.037 0.000 0.915 206 L CB -0.412 41.555 42.059 -0.153 0.000 1.232 206 L HN 0.717 nan 8.230 nan 0.000 0.473 207 I N 1.398 121.998 120.570 0.049 0.000 3.708 207 I HA 0.569 4.763 4.170 0.040 0.000 0.302 207 I C 0.839 177.087 176.117 0.218 0.000 1.255 207 I CA 0.298 61.613 61.300 0.025 0.000 1.362 207 I CB 0.090 38.002 38.000 -0.146 0.000 1.100 207 I HN 0.563 nan 8.210 nan 0.000 0.434 208 G N 0.828 109.809 108.800 0.302 0.000 2.608 208 G HA2 0.737 4.721 3.960 0.040 0.000 0.291 208 G HA3 0.737 4.721 3.960 0.040 0.000 0.291 208 G C -2.025 173.030 174.900 0.257 0.000 1.425 208 G CA -0.258 45.079 45.100 0.394 0.000 0.787 208 G HN 0.325 nan 8.290 nan 0.000 0.484 209 A N -0.423 122.540 122.820 0.237 0.000 2.365 209 A HA 0.742 5.087 4.320 0.040 0.000 0.318 209 A C -0.094 177.621 177.584 0.218 0.000 1.091 209 A CA -0.542 51.614 52.037 0.198 0.000 0.763 209 A CB 1.675 20.750 19.000 0.125 0.000 1.248 209 A HN 1.377 nan 8.150 nan 0.000 0.442 210 V N 2.250 122.285 119.914 0.202 0.000 2.557 210 V HA 0.173 4.317 4.120 0.040 0.000 0.301 210 V C 1.219 177.289 176.094 -0.040 0.000 1.026 210 V CA 1.405 63.714 62.300 0.015 0.000 1.137 210 V CB 0.720 32.577 31.823 0.056 0.000 0.917 210 V HN 1.125 nan 8.190 nan 0.000 0.484 211 S N 5.027 120.615 115.700 -0.187 0.000 3.334 211 S HA 0.349 4.843 4.470 0.040 0.000 0.224 211 S C -0.081 174.593 174.600 0.124 0.000 0.959 211 S CA 0.078 58.327 58.200 0.082 0.000 0.815 211 S CB 0.545 63.823 63.200 0.130 0.000 0.861 211 S HN 0.881 nan 8.310 nan 0.000 0.596 212 W N 0.117 121.236 121.300 -0.302 0.000 2.923 212 W HA 0.643 5.346 4.660 0.071 0.000 0.373 212 W C -0.622 175.728 176.519 -0.281 0.000 1.205 212 W CA -0.468 56.703 57.345 -0.290 0.000 1.180 212 W CB 0.342 29.631 29.460 -0.285 0.000 1.477 212 W HN 0.665 nan 8.180 nan 0.000 0.581 213 G N 0.660 109.405 108.800 -0.091 0.000 2.387 213 G HA2 0.230 4.215 3.960 0.040 0.000 0.294 213 G HA3 0.230 4.215 3.960 0.040 0.000 0.294 213 G C -2.198 172.802 174.900 0.167 0.000 1.509 213 G CA -1.143 43.853 45.100 -0.173 0.000 0.806 213 G HN 0.511 nan 8.290 nan 0.000 0.546 214 N N 0.674 119.527 118.700 0.254 0.000 2.415 214 N HA 0.517 5.282 4.740 0.040 0.000 0.250 214 N C 1.068 176.542 175.510 -0.061 0.000 1.127 214 N CA 1.619 54.683 53.050 0.024 0.000 0.945 214 N CB 0.219 38.473 38.487 -0.389 0.000 1.196 214 N HN 1.757 nan 8.380 nan 0.000 0.499 215 G N 2.353 111.132 108.800 -0.035 0.000 2.575 215 G HA2 -0.248 3.736 3.960 0.040 0.000 0.267 215 G HA3 -0.248 3.736 3.960 0.040 0.000 0.267 215 G C -0.895 174.000 174.900 -0.009 0.000 1.264 215 G CA 0.171 45.253 45.100 -0.029 0.000 0.935 215 G HN 0.743 nan 8.290 nan 0.000 0.568 216 c N -0.618 117.982 118.600 -0.001 0.000 2.481 216 c HA 0.853 5.447 4.570 0.040 0.000 0.324 216 c C 1.103 175.205 174.090 0.021 0.000 1.170 216 c CA 0.724 57.057 56.329 0.006 0.000 1.361 216 c CB 0.478 42.989 42.510 0.000 0.000 1.977 216 c HN 2.712 nan 8.230 nan 0.000 0.459 217 A N 2.053 124.892 122.820 0.032 0.000 2.847 217 A HA -0.211 4.133 4.320 0.040 0.000 0.263 217 A C 0.393 178.005 177.584 0.047 0.000 1.391 217 A CA 0.971 53.031 52.037 0.038 0.000 0.866 217 A CB -1.679 17.337 19.000 0.027 0.000 1.057 217 A HN 0.909 nan 8.150 nan 0.000 0.673 218 R N -0.301 120.242 120.500 0.071 0.000 2.491 218 R HA 0.390 4.754 4.340 0.040 0.000 0.283 218 R C -2.536 173.816 176.300 0.087 0.000 1.072 218 R CA -1.486 54.672 56.100 0.097 0.000 1.048 218 R CB 0.103 30.506 30.300 0.171 0.000 0.983 218 R HN 0.226 nan 8.270 nan 0.000 0.450 219 P HA -0.030 nan 4.420 nan 0.000 0.266 219 P C -0.527 176.741 177.300 -0.054 0.000 1.195 219 P CA 0.155 63.257 63.100 0.004 0.000 0.768 219 P CB 0.440 32.139 31.700 -0.003 0.000 0.838 220 N N -0.615 118.010 118.700 -0.125 0.000 2.863 220 N HA -0.227 4.537 4.740 0.040 0.000 0.245 220 N C -0.921 174.212 175.510 -0.629 0.000 1.001 220 N CA 1.302 54.156 53.050 -0.326 0.000 0.901 220 N CB -2.082 36.161 38.487 -0.405 0.000 1.124 220 N HN 0.500 nan 8.380 nan 0.000 0.582 221 Y N 0.711 120.936 120.300 -0.125 0.000 2.488 221 Y HA 0.397 4.959 4.550 0.019 0.000 0.330 221 Y C 0.302 176.190 175.900 -0.020 0.000 1.013 221 Y CA -0.667 57.318 58.100 -0.192 0.000 1.304 221 Y CB 1.201 39.535 38.460 -0.209 0.000 1.098 221 Y HN -0.145 nan 8.280 nan 0.000 0.498 222 S N 1.329 117.122 115.700 0.154 0.000 2.573 222 S HA 0.243 4.737 4.470 0.040 0.000 0.277 222 S C 0.813 175.455 174.600 0.070 0.000 1.346 222 S CA -0.196 58.083 58.200 0.132 0.000 1.034 222 S CB 0.621 63.892 63.200 0.119 0.000 0.879 222 S HN 0.862 nan 8.310 nan 0.000 0.528 223 G N 0.621 109.418 108.800 -0.006 0.000 2.441 223 G HA2 0.434 4.418 3.960 0.040 0.000 0.243 223 G HA3 0.434 4.418 3.960 0.040 0.000 0.243 223 G C -0.668 173.980 174.900 -0.420 0.000 1.281 223 G CA -0.424 44.545 45.100 -0.217 0.000 0.854 223 G HN 0.571 nan 8.290 nan 0.000 0.560 224 V N 2.253 121.604 119.914 -0.938 0.000 2.540 224 V HA 0.477 4.621 4.120 0.040 0.000 0.302 224 V C -1.039 174.372 176.094 -1.138 0.000 1.035 224 V CA -0.754 60.924 62.300 -1.037 0.000 0.873 224 V CB 1.161 31.987 31.823 -1.662 0.000 0.992 224 V HN 0.660 nan 8.190 nan 0.000 0.428 225 Y N 1.613 121.537 120.300 -0.626 0.000 2.462 225 Y HA 0.733 5.282 4.550 -0.003 0.000 0.346 225 Y C 0.469 176.126 175.900 -0.406 0.000 0.976 225 Y CA -0.823 56.922 58.100 -0.592 0.000 1.044 225 Y CB 1.968 39.786 38.460 -1.070 0.000 1.230 225 Y HN 0.738 nan 8.280 nan 0.000 0.455 226 A N 1.628 124.433 122.820 -0.026 0.000 2.409 226 A HA 0.387 4.731 4.320 0.040 0.000 0.267 226 A C 0.198 177.898 177.584 0.195 0.000 1.127 226 A CA -0.308 51.777 52.037 0.081 0.000 0.795 226 A CB 0.160 19.216 19.000 0.093 0.000 1.061 226 A HN 0.594 nan 8.150 nan 0.000 0.502 227 S N 2.710 118.562 115.700 0.254 0.000 2.416 227 S HA 0.255 4.749 4.470 0.040 0.000 0.287 227 S C 1.285 176.032 174.600 0.245 0.000 1.139 227 S CA -0.672 57.760 58.200 0.386 0.000 1.058 227 S CB 0.185 63.603 63.200 0.363 0.000 0.967 227 S HN 0.571 nan 8.310 nan 0.000 0.495 228 V N 6.086 126.140 119.914 0.233 0.000 2.287 228 V HA -0.134 4.010 4.120 0.040 0.000 0.248 228 V C 2.624 178.789 176.094 0.118 0.000 1.053 228 V CA 2.455 64.848 62.300 0.156 0.000 1.027 228 V CB -1.316 30.577 31.823 0.116 0.000 0.646 228 V HN 0.937 nan 8.190 nan 0.000 0.447 229 G N -0.571 108.280 108.800 0.085 0.000 2.440 229 G HA2 -0.215 3.770 3.960 0.040 0.000 0.218 229 G HA3 -0.215 3.770 3.960 0.040 0.000 0.218 229 G C 1.727 176.675 174.900 0.080 0.000 1.154 229 G CA 1.046 46.179 45.100 0.055 0.000 0.767 229 G HN 0.631 nan 8.290 nan 0.000 0.552 230 A N 0.168 123.051 122.820 0.105 0.000 1.969 230 A HA 0.260 4.604 4.320 0.040 0.000 0.218 230 A C 2.006 179.672 177.584 0.136 0.000 1.169 230 A CA 0.834 52.937 52.037 0.110 0.000 0.635 230 A CB -0.164 18.905 19.000 0.115 0.000 0.810 230 A HN 0.358 nan 8.150 nan 0.000 0.445 231 L N -0.981 120.343 121.223 0.169 0.000 2.872 231 L HA 0.212 4.576 4.340 0.040 0.000 0.245 231 L C 1.765 178.788 176.870 0.254 0.000 1.211 231 L CA -0.454 54.536 54.840 0.249 0.000 1.013 231 L CB 0.013 42.233 42.059 0.270 0.000 1.326 231 L HN 0.103 nan 8.230 nan 0.000 0.525 232 R N 0.186 120.786 120.500 0.166 0.000 2.120 232 R HA -0.065 4.299 4.340 0.040 0.000 0.234 232 R C 2.163 178.531 176.300 0.113 0.000 1.123 232 R CA 0.978 57.149 56.100 0.118 0.000 0.975 232 R CB -0.508 29.835 30.300 0.072 0.000 0.866 232 R HN 0.303 nan 8.270 nan 0.000 0.446 233 S N 1.006 116.790 115.700 0.139 0.000 2.353 233 S HA -0.165 4.329 4.470 0.040 0.000 0.222 233 S C 1.607 176.298 174.600 0.152 0.000 1.035 233 S CA 1.417 59.690 58.200 0.122 0.000 1.025 233 S CB -0.444 62.840 63.200 0.141 0.000 0.902 233 S HN 0.331 nan 8.310 nan 0.000 0.440 234 F N 2.303 122.306 119.950 0.088 0.000 2.069 234 F HA -0.136 4.415 4.527 0.039 0.000 0.298 234 F C 1.889 177.789 175.800 0.166 0.000 1.113 234 F CA 1.248 59.305 58.000 0.096 0.000 1.214 234 F CB -0.609 38.391 39.000 -0.000 0.000 0.978 234 F HN 0.120 nan 8.300 nan 0.000 0.474 235 I N 0.329 120.903 120.570 0.006 0.000 2.142 235 I HA -0.307 3.887 4.170 0.040 0.000 0.240 235 I C 1.989 178.034 176.117 -0.120 0.000 1.078 235 I CA 1.751 62.983 61.300 -0.113 0.000 1.343 235 I CB -0.715 37.306 38.000 0.036 0.000 1.046 235 I HN 0.063 nan 8.210 nan 0.000 0.405 236 D N 0.260 120.625 120.400 -0.058 0.000 2.218 236 D HA -0.126 4.539 4.640 0.040 0.000 0.204 236 D C 2.198 178.419 176.300 -0.131 0.000 0.976 236 D CA 1.212 55.168 54.000 -0.073 0.000 0.853 236 D CB -0.321 40.455 40.800 -0.039 0.000 0.939 236 D HN 0.292 nan 8.370 nan 0.000 0.481 237 T N -0.531 113.918 114.554 -0.175 0.000 2.737 237 T HA -0.128 4.246 4.350 0.040 0.000 0.265 237 T C 1.345 175.754 174.700 -0.484 0.000 1.038 237 T CA 0.959 62.848 62.100 -0.352 0.000 1.144 237 T CB -0.224 68.387 68.868 -0.428 0.000 0.866 237 T HN 0.257 nan 8.240 nan 0.000 0.434 238 Y N 0.661 120.791 120.300 -0.283 0.000 2.458 238 Y HA 0.605 5.179 4.550 0.041 0.000 0.256 238 Y C 1.289 177.062 175.900 -0.213 0.000 1.159 238 Y CA -0.791 57.151 58.100 -0.263 0.000 1.261 238 Y CB -0.010 38.222 38.460 -0.381 0.000 1.119 238 Y HN 0.163 nan 8.280 nan 0.000 0.524 239 A N 0.000 122.760 122.820 -0.101 0.000 2.254 239 A HA 0.000 4.344 4.320 0.040 0.000 0.244 239 A CA 0.000 51.981 52.037 -0.094 0.000 0.836 239 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 239 A HN 0.000 nan 8.150 nan 0.000 0.486