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 3dye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPFDPEEML FIFTRcMEDN LEDGANRLPM LAKWKEWINE PVDSPATQcF DATA SEQUENCE GKcVLVRTGL YDPVAQKFDA SVIQEQFKAY PSLGEKSKVE AYANAVKQLP DATA SEQUENCE STNNDcAAVF KAYDPVHKAH KDTSKNLFHG NKELTKGLYE KLGKDIRQKK DATA SEQUENCE QSYFEFcENK YYPAGSDKRQ QLcQIRQYTV LDDALFKEHT DcVMKGIRYI DATA SEQUENCE TKDNQLDVEE VKRDFKLVNK DTKALEEVLN DcKSKEPSNA KEKSWHYYKc DATA SEQUENCE LVESSVKDDF KEAFDYREVR SQIYAFNLPK NQAYSKPAVQ SQVMEIDGKQ DATA SEQUENCE cP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.086 176.300 -0.356 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.662 32.600 0.104 0.000 1.302 2 G N 3.181 111.656 108.800 -0.542 0.000 2.616 2 G HA2 0.593 4.339 3.960 -0.356 0.000 0.268 2 G HA3 0.593 4.339 3.960 -0.356 0.000 0.268 2 G C -2.391 172.255 174.900 -0.423 0.000 1.213 2 G CA -0.703 43.798 45.100 -0.998 0.000 0.926 2 G HN 0.211 nan 8.290 nan 0.000 0.523 3 P HA 0.326 nan 4.420 nan 0.000 0.272 3 P C -1.258 175.832 177.300 -0.349 0.000 1.240 3 P CA -0.130 62.829 63.100 -0.236 0.000 0.791 3 P CB 0.678 32.371 31.700 -0.012 0.000 0.978 4 F N 0.012 120.149 119.950 0.310 0.000 2.482 4 F HA 0.250 4.888 4.527 0.184 0.000 0.331 4 F C 0.913 176.943 175.800 0.384 0.000 1.115 4 F CA -0.613 57.566 58.000 0.299 0.000 0.955 4 F CB 1.015 40.189 39.000 0.291 0.000 1.136 4 F HN 0.246 nan 8.300 nan 0.000 0.452 5 D N 2.665 123.306 120.400 0.401 0.000 2.411 5 D HA 0.289 4.716 4.640 -0.356 0.000 0.251 5 D C -2.238 173.956 176.300 -0.176 0.000 1.201 5 D CA -2.160 51.908 54.000 0.113 0.000 0.996 5 D CB 0.319 41.180 40.800 0.101 0.000 1.101 5 D HN 0.139 nan 8.370 nan 0.000 0.504 6 P HA -0.179 nan 4.420 nan 0.000 0.216 6 P C 1.198 178.468 177.300 -0.050 0.000 1.150 6 P CA 1.343 64.102 63.100 -0.569 0.000 0.837 6 P CB 0.082 31.168 31.700 -1.023 0.000 0.786 7 E N 0.480 120.698 120.200 0.030 0.000 2.106 7 E HA -0.215 3.922 4.350 -0.356 0.000 0.192 7 E C 1.740 178.518 176.600 0.298 0.000 0.984 7 E CA 1.366 57.895 56.400 0.215 0.000 0.806 7 E CB -0.263 29.547 29.700 0.184 0.000 0.750 7 E HN 0.309 nan 8.360 nan 0.000 0.458 8 E N -0.366 119.974 120.200 0.234 0.000 2.077 8 E HA -0.155 3.981 4.350 -0.356 0.000 0.193 8 E C 2.137 178.834 176.600 0.162 0.000 0.989 8 E CA 1.108 57.667 56.400 0.266 0.000 0.800 8 E CB -0.043 29.877 29.700 0.366 0.000 0.746 8 E HN 0.233 nan 8.360 nan 0.000 0.452 9 M N 0.214 119.865 119.600 0.084 0.000 2.175 9 M HA -0.085 4.181 4.480 -0.356 0.000 0.264 9 M C 2.363 178.449 176.300 -0.356 0.000 1.063 9 M CA 0.884 56.025 55.300 -0.265 0.000 1.119 9 M CB -0.773 31.805 32.600 -0.038 0.000 1.377 9 M HN 0.156 nan 8.290 nan 0.000 0.415 10 L N -0.054 121.245 121.223 0.128 0.000 2.046 10 L HA -0.181 3.946 4.340 -0.356 0.000 0.208 10 L C 2.306 179.415 176.870 0.399 0.000 1.077 10 L CA 1.699 56.750 54.840 0.351 0.000 0.747 10 L CB -0.985 41.308 42.059 0.390 0.000 0.896 10 L HN 0.193 nan 8.230 nan 0.000 0.432 11 F N -0.081 120.042 119.950 0.289 0.000 2.095 11 F HA -0.245 4.063 4.527 -0.364 0.000 0.298 11 F C 2.219 178.015 175.800 -0.007 0.000 1.104 11 F CA 1.964 60.031 58.000 0.112 0.000 1.232 11 F CB -0.280 38.742 39.000 0.037 0.000 0.987 11 F HN 0.070 nan 8.300 nan 0.000 0.475 12 I N -0.749 119.796 120.570 -0.042 0.000 2.127 12 I HA -0.344 3.612 4.170 -0.356 0.000 0.241 12 I C 2.294 178.331 176.117 -0.133 0.000 1.075 12 I CA 1.303 62.478 61.300 -0.209 0.000 1.334 12 I CB -0.641 37.134 38.000 -0.376 0.000 1.040 12 I HN 0.065 nan 8.210 nan 0.000 0.405 13 F N 1.171 121.136 119.950 0.024 0.000 2.069 13 F HA -0.237 4.086 4.527 -0.341 0.000 0.298 13 F C 3.026 178.902 175.800 0.125 0.000 1.113 13 F CA 1.845 59.904 58.000 0.099 0.000 1.214 13 F CB -1.900 37.193 39.000 0.155 0.000 0.978 13 F HN 0.197 nan 8.300 nan 0.000 0.474 14 T N -1.385 113.320 114.554 0.252 0.000 2.821 14 T HA -0.196 3.940 4.350 -0.356 0.000 0.267 14 T C 2.053 176.745 174.700 -0.013 0.000 1.046 14 T CA 1.301 63.484 62.100 0.138 0.000 1.139 14 T CB -0.401 68.565 68.868 0.164 0.000 0.871 14 T HN 0.061 nan 8.240 nan 0.000 0.454 15 R N 0.874 121.238 120.500 -0.228 0.000 2.073 15 R HA 0.073 4.199 4.340 -0.356 0.000 0.234 15 R C 2.426 178.685 176.300 -0.068 0.000 1.134 15 R CA 1.622 57.547 56.100 -0.291 0.000 0.952 15 R CB -1.432 28.491 30.300 -0.628 0.000 0.850 15 R HN 0.535 nan 8.270 nan 0.000 0.433 16 c N 0.056 118.671 118.600 0.026 0.000 2.425 16 c HA 0.013 4.370 4.570 -0.356 0.000 0.277 16 c C 2.639 176.929 174.090 0.335 0.000 1.280 16 c CA 0.962 57.389 56.329 0.164 0.000 1.744 16 c CB -0.829 41.762 42.510 0.134 0.000 1.989 16 c HN 0.562 nan 8.230 nan 0.000 0.491 17 M N 0.164 119.957 119.600 0.322 0.000 2.099 17 M HA -0.173 4.094 4.480 -0.356 0.000 0.262 17 M C 2.260 178.651 176.300 0.152 0.000 1.067 17 M CA 1.635 57.062 55.300 0.212 0.000 1.124 17 M CB -0.728 31.946 32.600 0.123 0.000 1.353 17 M HN 0.471 nan 8.290 nan 0.000 0.410 18 E N 0.658 120.913 120.200 0.092 0.000 2.085 18 E HA -0.242 3.894 4.350 -0.356 0.000 0.194 18 E C 1.083 177.723 176.600 0.067 0.000 0.994 18 E CA 1.492 57.927 56.400 0.059 0.000 0.801 18 E CB 0.114 29.828 29.700 0.024 0.000 0.743 18 E HN 0.394 nan 8.360 nan 0.000 0.453 19 D N -0.556 119.888 120.400 0.073 0.000 2.347 19 D HA -0.015 4.412 4.640 -0.356 0.000 0.213 19 D C 0.914 177.272 176.300 0.096 0.000 0.985 19 D CA 0.474 54.514 54.000 0.067 0.000 0.879 19 D CB 0.113 40.939 40.800 0.043 0.000 0.919 19 D HN 0.194 nan 8.370 nan 0.000 0.526 20 N N -0.501 118.294 118.700 0.159 0.000 2.239 20 N HA 0.080 4.606 4.740 -0.356 0.000 0.208 20 N C 0.379 176.059 175.510 0.283 0.000 1.200 20 N CA -0.117 53.058 53.050 0.208 0.000 0.895 20 N CB 1.506 40.129 38.487 0.227 0.000 1.085 20 N HN 0.128 nan 8.380 nan 0.000 0.500 21 L N 2.339 123.696 121.223 0.223 0.000 2.490 21 L HA 0.014 4.141 4.340 -0.356 0.000 0.274 21 L C 0.954 177.819 176.870 -0.007 0.000 1.201 21 L CA 0.428 55.275 54.840 0.011 0.000 0.869 21 L CB 0.481 42.460 42.059 -0.134 0.000 1.123 21 L HN -0.026 nan 8.230 nan 0.000 0.484 22 E N 2.168 122.333 120.200 -0.059 0.000 2.422 22 E HA 0.026 4.162 4.350 -0.356 0.000 0.260 22 E C -0.892 175.670 176.600 -0.062 0.000 1.108 22 E CA -0.286 56.087 56.400 -0.046 0.000 0.943 22 E CB 0.580 30.245 29.700 -0.059 0.000 0.961 22 E HN 0.446 nan 8.360 nan 0.000 0.443 23 D N 0.275 120.652 120.400 -0.038 0.000 2.193 23 D HA 0.436 4.862 4.640 -0.356 0.000 0.249 23 D C 0.533 176.806 176.300 -0.044 0.000 1.034 23 D CA 0.198 54.175 54.000 -0.038 0.000 0.902 23 D CB 1.696 42.486 40.800 -0.017 0.000 1.182 23 D HN 0.638 nan 8.370 nan 0.000 0.436 24 G N 0.567 109.338 108.800 -0.049 0.000 2.482 24 G HA2 -0.105 3.642 3.960 -0.356 0.000 0.214 24 G HA3 -0.105 3.642 3.960 -0.356 0.000 0.214 24 G C 0.867 175.730 174.900 -0.061 0.000 1.271 24 G CA 0.405 45.478 45.100 -0.046 0.000 0.944 24 G HN 0.583 nan 8.290 nan 0.000 0.568 25 A N -0.509 122.278 122.820 -0.054 0.000 1.917 25 A HA -0.104 4.002 4.320 -0.356 0.000 0.219 25 A C 2.033 179.569 177.584 -0.079 0.000 1.182 25 A CA 2.657 54.659 52.037 -0.058 0.000 0.633 25 A CB -0.543 18.430 19.000 -0.046 0.000 0.819 25 A HN 0.767 nan 8.150 nan 0.000 0.448 26 N N -1.026 117.620 118.700 -0.090 0.000 2.463 26 N HA -0.047 4.480 4.740 -0.356 0.000 0.181 26 N C 1.624 177.022 175.510 -0.187 0.000 1.078 26 N CA 0.714 53.691 53.050 -0.121 0.000 0.902 26 N CB -0.362 38.062 38.487 -0.106 0.000 0.970 26 N HN 0.645 nan 8.380 nan 0.000 0.451 27 R N 1.074 121.469 120.500 -0.175 0.000 2.080 27 R HA -0.032 4.095 4.340 -0.356 0.000 0.236 27 R C 1.975 178.116 176.300 -0.266 0.000 1.137 27 R CA 1.088 57.050 56.100 -0.229 0.000 0.943 27 R CB -0.237 29.967 30.300 -0.159 0.000 0.846 27 R HN 0.114 nan 8.270 nan 0.000 0.431 28 L N 0.222 121.331 121.223 -0.189 0.000 2.017 28 L HA -0.101 4.025 4.340 -0.356 0.000 0.208 28 L C -0.707 176.046 176.870 -0.195 0.000 1.073 28 L CA 1.145 55.882 54.840 -0.172 0.000 0.745 28 L CB -1.217 40.773 42.059 -0.115 0.000 0.894 28 L HN 0.240 nan 8.230 nan 0.000 0.432 29 P HA -0.207 nan 4.420 nan 0.000 0.215 29 P C 1.877 179.014 177.300 -0.272 0.000 1.157 29 P CA 1.658 64.654 63.100 -0.174 0.000 0.874 29 P CB -0.002 31.617 31.700 -0.134 0.000 0.790 30 M N -1.789 117.558 119.600 -0.421 0.000 2.080 30 M HA -0.166 4.101 4.480 -0.356 0.000 0.260 30 M C 2.087 177.766 176.300 -1.036 0.000 1.068 30 M CA 1.613 56.431 55.300 -0.804 0.000 1.109 30 M CB -1.005 30.963 32.600 -1.053 0.000 1.342 30 M HN -0.054 nan 8.290 nan 0.000 0.405 31 L N 0.782 121.561 121.223 -0.741 0.000 2.012 31 L HA -0.148 3.978 4.340 -0.356 0.000 0.210 31 L C 2.523 179.237 176.870 -0.260 0.000 1.073 31 L CA 2.333 56.876 54.840 -0.495 0.000 0.748 31 L CB -1.041 40.833 42.059 -0.309 0.000 0.891 31 L HN 0.241 nan 8.230 nan 0.000 0.431 32 A N -0.729 121.971 122.820 -0.200 0.000 1.917 32 A HA -0.262 3.844 4.320 -0.356 0.000 0.219 32 A C 2.338 179.904 177.584 -0.030 0.000 1.182 32 A CA 2.202 54.186 52.037 -0.087 0.000 0.633 32 A CB -0.528 18.427 19.000 -0.076 0.000 0.819 32 A HN 0.571 nan 8.150 nan 0.000 0.448 33 K N -1.538 118.828 120.400 -0.058 0.000 2.031 33 K HA -0.134 3.972 4.320 -0.356 0.000 0.205 33 K C 1.898 178.636 176.600 0.230 0.000 1.049 33 K CA 1.309 57.644 56.287 0.081 0.000 0.939 33 K CB -0.274 32.281 32.500 0.093 0.000 0.717 33 K HN 0.664 nan 8.250 nan 0.000 0.438 34 W N 1.996 123.247 121.300 -0.083 0.000 2.363 34 W HA -0.073 4.376 4.660 -0.352 0.000 0.296 34 W C 1.779 178.243 176.519 -0.091 0.000 1.212 34 W CA 0.559 57.817 57.345 -0.144 0.000 1.260 34 W CB -0.738 28.418 29.460 -0.507 0.000 1.131 34 W HN 0.074 nan 8.180 nan 0.000 0.530 35 K N -0.065 120.429 120.400 0.157 0.000 2.152 35 K HA -0.160 3.946 4.320 -0.356 0.000 0.206 35 K C 1.301 178.048 176.600 0.244 0.000 1.048 35 K CA 1.288 57.662 56.287 0.144 0.000 0.933 35 K CB -0.123 32.435 32.500 0.097 0.000 0.721 35 K HN -0.025 nan 8.250 nan 0.000 0.447 36 E N -1.056 119.293 120.200 0.248 0.000 2.437 36 E HA -0.053 4.083 4.350 -0.356 0.000 0.189 36 E C -0.543 176.324 176.600 0.444 0.000 1.054 36 E CA 0.006 56.574 56.400 0.281 0.000 0.874 36 E CB 0.062 29.866 29.700 0.172 0.000 1.011 36 E HN 0.284 nan 8.360 nan 0.000 0.474 37 W N 0.113 121.481 121.300 0.114 0.000 3.750 37 W HA -0.222 4.214 4.660 -0.374 0.000 0.329 37 W C -0.187 176.506 176.519 0.290 0.000 1.247 37 W CA 0.073 57.528 57.345 0.183 0.000 0.698 37 W CB -2.626 26.918 29.460 0.139 0.000 2.324 37 W HN 0.025 nan 8.180 nan 0.000 1.357 38 I N 2.002 122.806 120.570 0.390 0.000 2.282 38 I HA 0.107 4.063 4.170 -0.356 0.000 0.290 38 I C 0.714 177.037 176.117 0.343 0.000 1.090 38 I CA -0.414 61.088 61.300 0.336 0.000 1.231 38 I CB 0.250 38.395 38.000 0.243 0.000 1.434 38 I HN -0.115 nan 8.210 nan 0.000 0.487 39 N N 7.200 126.071 118.700 0.284 0.000 2.895 39 N HA 0.212 4.738 4.740 -0.356 0.000 0.277 39 N C -0.445 175.265 175.510 0.333 0.000 1.185 39 N CA 0.155 53.344 53.050 0.231 0.000 1.106 39 N CB 0.232 38.767 38.487 0.079 0.000 1.422 39 N HN 0.620 nan 8.380 nan 0.000 0.521 40 E N 0.299 120.713 120.200 0.356 0.000 2.393 40 E HA 0.436 4.572 4.350 -0.356 0.000 0.273 40 E C -2.680 174.110 176.600 0.317 0.000 0.918 40 E CA -2.127 54.438 56.400 0.276 0.000 0.773 40 E CB 2.108 31.930 29.700 0.203 0.000 1.275 40 E HN 0.091 nan 8.360 nan 0.000 0.451 41 P HA -0.039 nan 4.420 nan 0.000 0.276 41 P C 0.909 178.246 177.300 0.061 0.000 1.235 41 P CA -0.190 62.974 63.100 0.107 0.000 0.772 41 P CB 0.705 32.440 31.700 0.059 0.000 0.871 42 V N -0.156 119.817 119.914 0.097 0.000 2.720 42 V HA -0.163 3.743 4.120 -0.356 0.000 0.256 42 V C 0.981 177.063 176.094 -0.020 0.000 1.082 42 V CA 1.774 64.138 62.300 0.107 0.000 1.101 42 V CB -1.045 30.956 31.823 0.296 0.000 0.693 42 V HN 0.300 nan 8.190 nan 0.000 0.479 43 D N 0.602 121.002 120.400 0.001 0.000 2.349 43 D HA 0.109 4.535 4.640 -0.356 0.000 0.215 43 D C 1.184 177.458 176.300 -0.043 0.000 1.016 43 D CA 0.852 54.846 54.000 -0.010 0.000 0.870 43 D CB 0.335 41.144 40.800 0.015 0.000 0.917 43 D HN 0.549 nan 8.370 nan 0.000 0.524 44 S N 1.027 116.688 115.700 -0.064 0.000 2.489 44 S HA 0.182 4.439 4.470 -0.356 0.000 0.277 44 S C -1.664 172.878 174.600 -0.097 0.000 1.230 44 S CA -1.509 56.663 58.200 -0.046 0.000 1.053 44 S CB 1.614 64.821 63.200 0.013 0.000 0.955 44 S HN -0.229 nan 8.310 nan 0.000 0.488 45 P HA -0.103 nan 4.420 nan 0.000 0.216 45 P C 1.303 178.574 177.300 -0.048 0.000 1.150 45 P CA 1.527 64.590 63.100 -0.063 0.000 0.843 45 P CB 0.024 31.709 31.700 -0.025 0.000 0.787 46 A N -0.881 121.954 122.820 0.026 0.000 1.877 46 A HA -0.187 3.919 4.320 -0.356 0.000 0.216 46 A C 2.240 179.890 177.584 0.111 0.000 1.186 46 A CA 2.501 54.621 52.037 0.138 0.000 0.620 46 A CB -1.875 17.268 19.000 0.238 0.000 0.822 46 A HN 0.167 nan 8.150 nan 0.000 0.443 47 T N 0.249 114.848 114.554 0.076 0.000 2.746 47 T HA -0.190 3.947 4.350 -0.356 0.000 0.267 47 T C 2.050 176.410 174.700 -0.567 0.000 1.039 47 T CA 1.813 63.772 62.100 -0.234 0.000 1.142 47 T CB -0.305 68.460 68.868 -0.171 0.000 0.866 47 T HN 0.646 nan 8.240 nan 0.000 0.444 48 Q N -0.066 119.373 119.800 -0.602 0.000 2.079 48 Q HA -0.065 4.061 4.340 -0.356 0.000 0.200 48 Q C 2.672 178.538 176.000 -0.223 0.000 0.974 48 Q CA 1.375 56.824 55.803 -0.589 0.000 0.840 48 Q CB -0.419 28.097 28.738 -0.370 0.000 0.898 48 Q HN 0.502 nan 8.270 nan 0.000 0.430 49 c N 0.053 118.559 118.600 -0.155 0.000 2.450 49 c HA -0.075 4.281 4.570 -0.356 0.000 0.279 49 c C 2.386 176.411 174.090 -0.108 0.000 1.335 49 c CA -0.031 56.242 56.329 -0.094 0.000 1.749 49 c CB -0.985 41.502 42.510 -0.039 0.000 1.963 49 c HN 0.525 nan 8.230 nan 0.000 0.501 50 F N 2.656 122.411 119.950 -0.324 0.000 2.069 50 F HA -0.000 4.316 4.527 -0.351 0.000 0.298 50 F C 2.195 177.776 175.800 -0.365 0.000 1.113 50 F CA 1.842 59.571 58.000 -0.451 0.000 1.214 50 F CB -1.061 37.304 39.000 -1.058 0.000 0.978 50 F HN 0.193 nan 8.300 nan 0.000 0.474 51 G N 0.383 108.849 108.800 -0.556 0.000 2.491 51 G HA2 -0.385 3.361 3.960 -0.356 0.000 0.218 51 G HA3 -0.385 3.361 3.960 -0.356 0.000 0.218 51 G C 1.783 176.472 174.900 -0.353 0.000 1.180 51 G CA 1.072 45.916 45.100 -0.427 0.000 0.774 51 G HN 0.465 nan 8.290 nan 0.000 0.562 52 K N -0.242 120.035 120.400 -0.204 0.000 2.044 52 K HA -0.184 3.922 4.320 -0.356 0.000 0.210 52 K C 2.530 179.000 176.600 -0.217 0.000 1.049 52 K CA 1.616 57.782 56.287 -0.201 0.000 0.927 52 K CB -0.670 31.736 32.500 -0.155 0.000 0.713 52 K HN 0.325 nan 8.250 nan 0.000 0.443 53 c N 0.475 118.934 118.600 -0.234 0.000 2.393 53 c HA -0.123 4.234 4.570 -0.356 0.000 0.276 53 c C 2.545 176.483 174.090 -0.252 0.000 1.215 53 c CA 1.220 57.430 56.329 -0.198 0.000 1.743 53 c CB -0.832 41.585 42.510 -0.156 0.000 2.044 53 c HN 0.433 nan 8.230 nan 0.000 0.464 54 V N 1.177 120.844 119.914 -0.412 0.000 2.295 54 V HA -0.219 3.687 4.120 -0.356 0.000 0.246 54 V C 2.466 178.356 176.094 -0.340 0.000 1.049 54 V CA 2.368 64.426 62.300 -0.403 0.000 1.024 54 V CB -0.746 30.738 31.823 -0.565 0.000 0.648 54 V HN 0.611 nan 8.190 nan 0.000 0.447 55 L N -0.500 120.517 121.223 -0.343 0.000 2.042 55 L HA -0.168 3.959 4.340 -0.356 0.000 0.210 55 L C 2.460 179.256 176.870 -0.125 0.000 1.076 55 L CA 1.179 55.860 54.840 -0.264 0.000 0.749 55 L CB -0.694 41.213 42.059 -0.253 0.000 0.893 55 L HN 0.194 nan 8.230 nan 0.000 0.432 56 V N -0.322 119.538 119.914 -0.090 0.000 2.307 56 V HA -0.238 3.669 4.120 -0.356 0.000 0.245 56 V C 2.603 178.668 176.094 -0.049 0.000 1.045 56 V CA 1.657 63.940 62.300 -0.028 0.000 1.024 56 V CB -0.556 31.266 31.823 -0.002 0.000 0.651 56 V HN 0.390 nan 8.190 nan 0.000 0.449 57 R N 0.409 120.853 120.500 -0.093 0.000 2.120 57 R HA -0.142 3.984 4.340 -0.356 0.000 0.234 57 R C 2.355 178.590 176.300 -0.110 0.000 1.123 57 R CA 1.911 57.960 56.100 -0.085 0.000 0.975 57 R CB -0.645 29.580 30.300 -0.124 0.000 0.866 57 R HN 0.751 nan 8.270 nan 0.000 0.446 58 T N -3.565 110.870 114.554 -0.198 0.000 3.023 58 T HA 0.108 4.244 4.350 -0.356 0.000 0.266 58 T C 1.533 176.342 174.700 0.182 0.000 1.093 58 T CA 0.831 62.825 62.100 -0.177 0.000 1.129 58 T CB 0.393 69.064 68.868 -0.327 0.000 0.899 58 T HN 0.415 nan 8.240 nan 0.000 0.491 59 G N 0.935 109.779 108.800 0.073 0.000 2.175 59 G HA2 -0.245 3.501 3.960 -0.356 0.000 0.244 59 G HA3 -0.245 3.501 3.960 -0.356 0.000 0.244 59 G C 0.724 175.650 174.900 0.044 0.000 0.982 59 G CA 0.287 45.432 45.100 0.075 0.000 0.641 59 G HN 0.520 nan 8.290 nan 0.000 0.527 60 L N -1.084 120.156 121.223 0.028 0.000 2.131 60 L HA 0.153 4.279 4.340 -0.356 0.000 0.210 60 L C 1.365 178.319 176.870 0.140 0.000 1.092 60 L CA 1.133 56.012 54.840 0.066 0.000 0.759 60 L CB -0.049 41.989 42.059 -0.034 0.000 0.903 60 L HN 0.417 nan 8.230 nan 0.000 0.435 61 Y N 0.232 120.455 120.300 -0.128 0.000 2.335 61 Y HA 0.289 4.624 4.550 -0.359 0.000 0.338 61 Y C -0.642 175.119 175.900 -0.232 0.000 0.977 61 Y CA -1.633 56.262 58.100 -0.341 0.000 1.114 61 Y CB 1.040 39.180 38.460 -0.532 0.000 1.182 61 Y HN -0.142 nan 8.280 nan 0.000 0.463 62 D N 8.727 128.580 120.400 -0.912 0.000 2.412 62 D HA 0.283 4.709 4.640 -0.356 0.000 0.224 62 D C -2.071 173.656 176.300 -0.955 0.000 1.093 62 D CA -2.602 51.003 54.000 -0.659 0.000 0.850 62 D CB 1.884 42.460 40.800 -0.374 0.000 1.046 62 D HN 0.362 nan 8.370 nan 0.000 0.507 63 P HA -0.075 nan 4.420 nan 0.000 0.229 63 P C 1.367 178.549 177.300 -0.197 0.000 1.160 63 P CA 0.215 63.119 63.100 -0.326 0.000 0.777 63 P CB 0.657 32.346 31.700 -0.017 0.000 0.814 64 V N 0.993 120.791 119.914 -0.194 0.000 2.346 64 V HA -0.105 3.801 4.120 -0.356 0.000 0.244 64 V C 2.752 178.768 176.094 -0.130 0.000 1.037 64 V CA 2.179 64.405 62.300 -0.123 0.000 1.029 64 V CB -1.681 30.084 31.823 -0.095 0.000 0.663 64 V HN 0.085 nan 8.190 nan 0.000 0.454 65 A N -1.530 121.182 122.820 -0.181 0.000 2.119 65 A HA -0.107 3.999 4.320 -0.356 0.000 0.217 65 A C 1.294 178.782 177.584 -0.160 0.000 1.153 65 A CA 0.712 52.658 52.037 -0.152 0.000 0.692 65 A CB -0.410 18.497 19.000 -0.155 0.000 0.799 65 A HN 0.673 nan 8.150 nan 0.000 0.458 66 Q N -1.381 118.268 119.800 -0.251 0.000 2.451 66 Q HA -0.188 3.938 4.340 -0.356 0.000 0.305 66 Q C -0.858 175.060 176.000 -0.136 0.000 1.345 66 Q CA 1.189 56.891 55.803 -0.169 0.000 0.854 66 Q CB -1.389 27.344 28.738 -0.008 0.000 1.162 66 Q HN 0.743 nan 8.270 nan 0.000 0.440 67 K N -0.452 119.734 120.400 -0.357 0.000 2.532 67 K HA 0.540 4.646 4.320 -0.356 0.000 0.265 67 K C -0.830 175.592 176.600 -0.296 0.000 0.948 67 K CA -0.848 55.345 56.287 -0.157 0.000 0.842 67 K CB 1.238 33.700 32.500 -0.063 0.000 1.392 67 K HN -0.066 nan 8.250 nan 0.000 0.436 68 F N 0.874 120.867 119.950 0.073 0.000 2.382 68 F HA 0.174 4.482 4.527 -0.365 0.000 0.331 68 F C 0.626 176.427 175.800 0.001 0.000 1.121 68 F CA 0.166 58.212 58.000 0.077 0.000 1.183 68 F CB 0.666 39.749 39.000 0.138 0.000 1.207 68 F HN 0.354 nan 8.300 nan 0.000 0.555 69 D N 1.026 121.533 120.400 0.178 0.000 2.421 69 D HA 0.382 4.808 4.640 -0.356 0.000 0.254 69 D C 0.238 176.588 176.300 0.084 0.000 1.238 69 D CA -0.388 53.661 54.000 0.083 0.000 0.919 69 D CB 1.543 42.358 40.800 0.024 0.000 1.152 69 D HN 0.541 nan 8.370 nan 0.000 0.552 70 A N 2.461 125.312 122.820 0.052 0.000 2.206 70 A HA -0.044 4.063 4.320 -0.356 0.000 0.211 70 A C 1.949 179.550 177.584 0.028 0.000 1.158 70 A CA 1.184 53.222 52.037 0.003 0.000 0.761 70 A CB -0.292 18.683 19.000 -0.041 0.000 0.801 70 A HN 0.535 nan 8.150 nan 0.000 0.473 71 S N -0.366 115.362 115.700 0.047 0.000 2.423 71 S HA -0.108 4.149 4.470 -0.356 0.000 0.231 71 S C 1.644 176.300 174.600 0.093 0.000 1.014 71 S CA 1.247 59.480 58.200 0.055 0.000 0.965 71 S CB -0.778 62.445 63.200 0.038 0.000 0.785 71 S HN 0.239 nan 8.310 nan 0.000 0.495 72 V N 2.102 122.096 119.914 0.132 0.000 2.332 72 V HA -0.156 3.751 4.120 -0.356 0.000 0.248 72 V C 2.420 178.707 176.094 0.321 0.000 1.055 72 V CA 1.924 64.366 62.300 0.236 0.000 1.038 72 V CB -0.784 31.210 31.823 0.285 0.000 0.651 72 V HN 0.511 nan 8.190 nan 0.000 0.450 73 I N -0.463 120.263 120.570 0.260 0.000 2.179 73 I HA -0.229 3.728 4.170 -0.356 0.000 0.242 73 I C 2.736 178.957 176.117 0.174 0.000 1.088 73 I CA 1.327 62.773 61.300 0.243 0.000 1.357 73 I CB -0.441 37.567 38.000 0.013 0.000 1.051 73 I HN 0.304 nan 8.210 nan 0.000 0.409 74 Q N 0.450 120.330 119.800 0.134 0.000 2.119 74 Q HA -0.177 3.949 4.340 -0.356 0.000 0.201 74 Q C 2.107 178.188 176.000 0.135 0.000 0.972 74 Q CA 1.163 57.058 55.803 0.154 0.000 0.847 74 Q CB -0.314 28.487 28.738 0.105 0.000 0.903 74 Q HN 0.503 nan 8.270 nan 0.000 0.433 75 E N 0.880 121.140 120.200 0.100 0.000 2.077 75 E HA -0.201 3.936 4.350 -0.356 0.000 0.193 75 E C 1.973 178.608 176.600 0.059 0.000 0.989 75 E CA 1.028 57.461 56.400 0.055 0.000 0.800 75 E CB 0.015 29.737 29.700 0.037 0.000 0.746 75 E HN 0.290 nan 8.360 nan 0.000 0.452 76 Q N -0.124 119.736 119.800 0.100 0.000 2.084 76 Q HA -0.143 3.983 4.340 -0.356 0.000 0.202 76 Q C 1.887 177.978 176.000 0.151 0.000 0.978 76 Q CA 1.138 56.981 55.803 0.067 0.000 0.844 76 Q CB -0.431 28.162 28.738 -0.242 0.000 0.898 76 Q HN 0.214 nan 8.270 nan 0.000 0.426 77 F N 0.908 120.847 119.950 -0.018 0.000 2.186 77 F HA -0.032 4.270 4.527 -0.376 0.000 0.299 77 F C 1.980 177.777 175.800 -0.006 0.000 1.090 77 F CA 1.650 59.652 58.000 0.003 0.000 1.307 77 F CB -0.406 38.602 39.000 0.014 0.000 1.019 77 F HN 0.096 nan 8.300 nan 0.000 0.489 78 K N 0.306 120.646 120.400 -0.100 0.000 2.063 78 K HA -0.177 3.929 4.320 -0.356 0.000 0.208 78 K C 2.149 178.606 176.600 -0.239 0.000 1.048 78 K CA 1.537 57.694 56.287 -0.217 0.000 0.928 78 K CB -0.431 32.001 32.500 -0.112 0.000 0.713 78 K HN 0.256 nan 8.250 nan 0.000 0.442 79 A N -0.263 122.429 122.820 -0.214 0.000 1.968 79 A HA -0.053 4.054 4.320 -0.356 0.000 0.217 79 A C 0.192 177.364 177.584 -0.687 0.000 1.169 79 A CA 0.841 52.613 52.037 -0.442 0.000 0.638 79 A CB -0.107 18.613 19.000 -0.466 0.000 0.812 79 A HN 0.406 nan 8.150 nan 0.000 0.446 80 Y N -0.765 119.507 120.300 -0.047 0.000 2.584 80 Y HA 0.289 4.589 4.550 -0.415 0.000 0.358 80 Y C -1.882 174.014 175.900 -0.006 0.000 1.028 80 Y CA -2.344 55.755 58.100 -0.003 0.000 1.148 80 Y CB 0.878 39.361 38.460 0.039 0.000 1.126 80 Y HN 0.191 nan 8.280 nan 0.000 0.658 81 P HA -0.179 nan 4.420 nan 0.000 0.220 81 P C 1.541 178.921 177.300 0.132 0.000 1.148 81 P CA 1.663 64.671 63.100 -0.153 0.000 0.803 81 P CB 0.321 31.879 31.700 -0.235 0.000 0.782 82 S N -0.654 115.126 115.700 0.134 0.000 2.481 82 S HA -0.009 4.248 4.470 -0.356 0.000 0.231 82 S C 1.710 176.399 174.600 0.150 0.000 0.996 82 S CA 0.417 58.697 58.200 0.132 0.000 0.942 82 S CB -1.256 62.007 63.200 0.104 0.000 0.768 82 S HN 0.118 nan 8.310 nan 0.000 0.520 83 L N 1.126 122.466 121.223 0.195 0.000 2.628 83 L HA 0.446 4.572 4.340 -0.356 0.000 0.229 83 L C 1.010 177.938 176.870 0.096 0.000 1.137 83 L CA -0.095 54.813 54.840 0.114 0.000 0.909 83 L CB -0.118 41.971 42.059 0.051 0.000 1.137 83 L HN 0.495 nan 8.230 nan 0.000 0.470 84 G N -0.314 108.603 108.800 0.194 0.000 2.698 84 G HA2 0.330 4.077 3.960 -0.356 0.000 0.293 84 G HA3 0.330 4.077 3.960 -0.356 0.000 0.293 84 G C -1.825 173.094 174.900 0.032 0.000 1.437 84 G CA -0.383 44.707 45.100 -0.018 0.000 0.852 84 G HN -0.071 nan 8.290 nan 0.000 0.499 85 E N 0.682 120.816 120.200 -0.109 0.000 2.156 85 E HA 0.251 4.387 4.350 -0.356 0.000 0.279 85 E C 1.093 177.601 176.600 -0.153 0.000 0.965 85 E CA -0.667 55.711 56.400 -0.036 0.000 0.789 85 E CB 1.466 31.152 29.700 -0.023 0.000 1.098 85 E HN 0.511 nan 8.360 nan 0.000 0.397 86 K N 2.275 122.687 120.400 0.019 0.000 2.034 86 K HA -0.241 3.866 4.320 -0.356 0.000 0.214 86 K C 1.828 178.397 176.600 -0.051 0.000 1.051 86 K CA 2.349 58.649 56.287 0.022 0.000 0.931 86 K CB -0.121 32.509 32.500 0.217 0.000 0.715 86 K HN 0.568 nan 8.250 nan 0.000 0.446 87 S N 0.551 116.245 115.700 -0.010 0.000 2.383 87 S HA -0.164 4.092 4.470 -0.356 0.000 0.229 87 S C 1.760 176.352 174.600 -0.013 0.000 1.030 87 S CA 1.319 59.518 58.200 -0.002 0.000 1.002 87 S CB -0.251 62.955 63.200 0.009 0.000 0.829 87 S HN 0.353 nan 8.310 nan 0.000 0.467 88 K N 0.730 121.105 120.400 -0.041 0.000 2.062 88 K HA 0.102 4.209 4.320 -0.356 0.000 0.205 88 K C 2.199 178.792 176.600 -0.012 0.000 1.051 88 K CA 1.131 57.410 56.287 -0.013 0.000 0.941 88 K CB -0.495 31.981 32.500 -0.039 0.000 0.719 88 K HN 0.274 nan 8.250 nan 0.000 0.440 89 V N 2.275 122.093 119.914 -0.160 0.000 2.343 89 V HA -0.213 3.693 4.120 -0.356 0.000 0.247 89 V C 2.234 178.291 176.094 -0.061 0.000 1.051 89 V CA 1.703 63.897 62.300 -0.178 0.000 1.036 89 V CB -0.394 31.028 31.823 -0.669 0.000 0.654 89 V HN 0.279 nan 8.190 nan 0.000 0.451 90 E N 0.440 120.603 120.200 -0.061 0.000 2.085 90 E HA -0.222 3.915 4.350 -0.356 0.000 0.194 90 E C 2.380 178.977 176.600 -0.006 0.000 0.994 90 E CA 1.603 57.995 56.400 -0.014 0.000 0.801 90 E CB -0.519 29.186 29.700 0.008 0.000 0.743 90 E HN 0.584 nan 8.360 nan 0.000 0.453 91 A N 0.823 123.661 122.820 0.031 0.000 1.902 91 A HA -0.214 3.892 4.320 -0.356 0.000 0.217 91 A C 2.143 179.694 177.584 -0.054 0.000 1.181 91 A CA 1.526 53.609 52.037 0.077 0.000 0.623 91 A CB -0.763 18.348 19.000 0.185 0.000 0.818 91 A HN 0.333 nan 8.150 nan 0.000 0.443 92 Y N 0.742 120.857 120.300 -0.309 0.000 2.163 92 Y HA -0.043 4.289 4.550 -0.362 0.000 0.288 92 Y C 2.657 178.361 175.900 -0.328 0.000 1.136 92 Y CA 1.023 58.736 58.100 -0.646 0.000 1.147 92 Y CB -0.993 37.306 38.460 -0.269 0.000 0.987 92 Y HN 0.293 nan 8.280 nan 0.000 0.509 93 A N 0.706 123.353 122.820 -0.288 0.000 1.908 93 A HA -0.238 3.869 4.320 -0.356 0.000 0.218 93 A C 2.095 179.576 177.584 -0.172 0.000 1.181 93 A CA 1.934 53.810 52.037 -0.269 0.000 0.627 93 A CB -0.830 18.094 19.000 -0.127 0.000 0.818 93 A HN 0.582 nan 8.150 nan 0.000 0.445 94 N N 0.464 119.095 118.700 -0.116 0.000 2.120 94 N HA -0.104 4.422 4.740 -0.356 0.000 0.188 94 N C 1.850 177.314 175.510 -0.077 0.000 1.024 94 N CA 1.613 54.623 53.050 -0.067 0.000 0.852 94 N CB -0.607 37.865 38.487 -0.026 0.000 1.003 94 N HN 0.476 nan 8.380 nan 0.000 0.424 95 A N 0.486 123.231 122.820 -0.125 0.000 1.902 95 A HA -0.070 4.036 4.320 -0.356 0.000 0.217 95 A C 2.461 179.970 177.584 -0.126 0.000 1.181 95 A CA 1.289 53.265 52.037 -0.103 0.000 0.623 95 A CB -0.704 18.225 19.000 -0.119 0.000 0.818 95 A HN 0.113 nan 8.150 nan 0.000 0.443 96 V N -0.010 119.802 119.914 -0.170 0.000 2.358 96 V HA -0.237 3.670 4.120 -0.356 0.000 0.246 96 V C 2.379 178.443 176.094 -0.050 0.000 1.047 96 V CA 2.227 64.447 62.300 -0.134 0.000 1.035 96 V CB -0.650 31.088 31.823 -0.141 0.000 0.658 96 V HN 0.527 nan 8.190 nan 0.000 0.452 97 K N -0.252 120.122 120.400 -0.044 0.000 2.152 97 K HA -0.206 3.900 4.320 -0.356 0.000 0.206 97 K C 2.035 178.643 176.600 0.013 0.000 1.048 97 K CA 1.456 57.742 56.287 -0.001 0.000 0.933 97 K CB -0.108 32.386 32.500 -0.012 0.000 0.721 97 K HN 0.524 nan 8.250 nan 0.000 0.447 98 Q N 0.124 119.919 119.800 -0.009 0.000 2.319 98 Q HA 0.164 4.290 4.340 -0.356 0.000 0.202 98 Q C -0.227 175.775 176.000 0.004 0.000 0.896 98 Q CA -0.208 55.595 55.803 0.001 0.000 0.942 98 Q CB 0.434 29.169 28.738 -0.006 0.000 1.083 98 Q HN 0.200 nan 8.270 nan 0.000 0.510 99 L N 3.230 124.446 121.223 -0.011 0.000 2.485 99 L HA 0.118 4.244 4.340 -0.356 0.000 0.275 99 L C -1.761 175.173 176.870 0.108 0.000 1.207 99 L CA -1.374 53.465 54.840 -0.001 0.000 0.855 99 L CB -0.032 41.937 42.059 -0.150 0.000 1.114 99 L HN 0.049 nan 8.230 nan 0.000 0.485 100 P HA 0.153 nan 4.420 nan 0.000 0.278 100 P C -0.761 176.657 177.300 0.198 0.000 1.266 100 P CA -0.634 62.543 63.100 0.128 0.000 0.807 100 P CB 0.691 32.447 31.700 0.094 0.000 1.094 101 S N -0.204 115.582 115.700 0.143 0.000 2.552 101 S HA 0.245 4.501 4.470 -0.356 0.000 0.289 101 S C 0.204 174.899 174.600 0.158 0.000 1.304 101 S CA 0.310 58.593 58.200 0.139 0.000 1.063 101 S CB -0.535 62.712 63.200 0.079 0.000 0.848 101 S HN 0.450 nan 8.310 nan 0.000 0.499 102 T N 4.055 118.721 114.554 0.188 0.000 2.886 102 T HA 0.322 4.458 4.350 -0.356 0.000 0.292 102 T C -0.218 174.566 174.700 0.140 0.000 1.012 102 T CA -0.933 61.270 62.100 0.173 0.000 0.982 102 T CB 0.900 69.911 68.868 0.237 0.000 1.018 102 T HN 0.469 nan 8.240 nan 0.000 0.451 103 N N 3.010 121.758 118.700 0.079 0.000 2.441 103 N HA 0.043 4.570 4.740 -0.356 0.000 0.251 103 N C 0.339 175.875 175.510 0.042 0.000 1.242 103 N CA -0.193 52.895 53.050 0.063 0.000 0.898 103 N CB 0.279 38.787 38.487 0.035 0.000 1.100 103 N HN 0.623 nan 8.380 nan 0.000 0.443 104 N N 0.583 119.334 118.700 0.086 0.000 3.245 104 N HA 0.030 4.556 4.740 -0.356 0.000 0.296 104 N C -1.055 174.453 175.510 -0.004 0.000 1.254 104 N CA -0.410 52.686 53.050 0.077 0.000 1.190 104 N CB -0.217 38.374 38.487 0.174 0.000 1.460 104 N HN 0.424 nan 8.380 nan 0.000 0.538 105 D N -1.492 118.876 120.400 -0.054 0.000 2.527 105 D HA 0.200 4.626 4.640 -0.356 0.000 0.233 105 D C 0.233 176.486 176.300 -0.078 0.000 1.063 105 D CA -0.701 53.271 54.000 -0.046 0.000 0.880 105 D CB 1.373 42.160 40.800 -0.020 0.000 1.457 105 D HN 0.046 nan 8.370 nan 0.000 0.475 106 c N 1.163 119.726 118.600 -0.061 0.000 2.393 106 c HA -0.156 4.200 4.570 -0.356 0.000 0.276 106 c C 2.940 177.020 174.090 -0.016 0.000 1.215 106 c CA 1.764 58.056 56.329 -0.061 0.000 1.743 106 c CB -1.432 41.043 42.510 -0.059 0.000 2.044 106 c HN 0.859 nan 8.230 nan 0.000 0.464 107 A N 0.466 123.282 122.820 -0.006 0.000 1.883 107 A HA -0.021 4.085 4.320 -0.356 0.000 0.217 107 A C 2.374 180.002 177.584 0.074 0.000 1.186 107 A CA 2.520 54.579 52.037 0.037 0.000 0.624 107 A CB -1.046 17.966 19.000 0.019 0.000 0.822 107 A HN 0.639 nan 8.150 nan 0.000 0.444 108 A N -0.758 122.078 122.820 0.026 0.000 1.877 108 A HA 0.023 4.129 4.320 -0.356 0.000 0.216 108 A C 2.256 179.855 177.584 0.026 0.000 1.186 108 A CA 1.815 53.868 52.037 0.027 0.000 0.620 108 A CB -0.960 18.042 19.000 0.002 0.000 0.822 108 A HN 0.412 nan 8.150 nan 0.000 0.443 109 V N -1.305 118.561 119.914 -0.081 0.000 2.295 109 V HA -0.227 3.680 4.120 -0.356 0.000 0.246 109 V C 2.283 178.436 176.094 0.099 0.000 1.049 109 V CA 2.099 64.312 62.300 -0.144 0.000 1.024 109 V CB -0.969 30.516 31.823 -0.564 0.000 0.648 109 V HN 0.612 nan 8.190 nan 0.000 0.447 110 F N 1.151 121.074 119.950 -0.045 0.000 2.095 110 F HA -0.216 4.097 4.527 -0.357 0.000 0.298 110 F C 2.513 178.341 175.800 0.045 0.000 1.104 110 F CA 2.385 60.380 58.000 -0.007 0.000 1.232 110 F CB -0.213 38.752 39.000 -0.057 0.000 0.987 110 F HN -0.012 nan 8.300 nan 0.000 0.475 111 K N 0.145 120.653 120.400 0.179 0.000 2.057 111 K HA -0.155 3.951 4.320 -0.356 0.000 0.207 111 K C 2.201 178.797 176.600 -0.006 0.000 1.049 111 K CA 1.197 57.537 56.287 0.087 0.000 0.931 111 K CB -0.403 32.169 32.500 0.120 0.000 0.714 111 K HN 0.326 nan 8.250 nan 0.000 0.440 112 A N 0.006 122.856 122.820 0.051 0.000 1.902 112 A HA -0.186 3.920 4.320 -0.356 0.000 0.217 112 A C 2.027 179.534 177.584 -0.129 0.000 1.181 112 A CA 1.358 53.411 52.037 0.026 0.000 0.623 112 A CB -0.753 18.378 19.000 0.218 0.000 0.818 112 A HN 0.572 nan 8.150 nan 0.000 0.443 113 Y N 0.317 120.466 120.300 -0.252 0.000 2.420 113 Y HA -0.031 4.308 4.550 -0.353 0.000 0.292 113 Y C 1.901 177.629 175.900 -0.288 0.000 1.119 113 Y CA 1.112 59.004 58.100 -0.346 0.000 1.229 113 Y CB -0.177 38.143 38.460 -0.233 0.000 1.026 113 Y HN 0.427 nan 8.280 nan 0.000 0.554 114 D N 0.118 120.272 120.400 -0.411 0.000 2.116 114 D HA -0.175 4.252 4.640 -0.356 0.000 0.193 114 D C -0.644 175.495 176.300 -0.268 0.000 0.998 114 D CA 1.718 55.453 54.000 -0.443 0.000 0.836 114 D CB -1.011 39.488 40.800 -0.501 0.000 0.951 114 D HN 0.234 nan 8.370 nan 0.000 0.449 115 P HA -0.103 nan 4.420 nan 0.000 0.216 115 P C 1.653 178.845 177.300 -0.180 0.000 1.150 115 P CA 0.772 63.778 63.100 -0.157 0.000 0.837 115 P CB 0.092 31.721 31.700 -0.119 0.000 0.786 116 V N -0.838 118.892 119.914 -0.308 0.000 2.358 116 V HA -0.270 3.637 4.120 -0.356 0.000 0.246 116 V C 2.447 178.386 176.094 -0.259 0.000 1.047 116 V CA 2.118 64.264 62.300 -0.258 0.000 1.035 116 V CB -1.468 30.074 31.823 -0.469 0.000 0.658 116 V HN 0.166 nan 8.190 nan 0.000 0.452 117 H N 0.959 119.648 119.070 -0.635 0.000 2.319 117 H HA -0.187 4.153 4.556 -0.360 0.000 0.297 117 H C 2.258 177.508 175.328 -0.129 0.000 1.097 117 H CA 2.250 58.112 56.048 -0.310 0.000 1.285 117 H CB -0.041 29.593 29.762 -0.213 0.000 1.368 117 H HN 0.364 nan 8.280 nan 0.000 0.495 118 K N -0.457 119.861 120.400 -0.137 0.000 2.097 118 K HA 0.026 4.133 4.320 -0.356 0.000 0.205 118 K C 2.320 178.802 176.600 -0.198 0.000 1.050 118 K CA 0.912 57.112 56.287 -0.144 0.000 0.938 118 K CB 0.037 32.503 32.500 -0.057 0.000 0.718 118 K HN 0.355 nan 8.250 nan 0.000 0.442 119 A N 0.635 123.331 122.820 -0.207 0.000 2.119 119 A HA -0.081 4.026 4.320 -0.356 0.000 0.216 119 A C 0.821 178.019 177.584 -0.644 0.000 1.152 119 A CA 0.906 52.725 52.037 -0.362 0.000 0.708 119 A CB -0.116 18.686 19.000 -0.330 0.000 0.805 119 A HN 0.295 nan 8.150 nan 0.000 0.460 120 H N -1.826 117.110 119.070 -0.223 0.000 2.750 120 H HA 0.173 4.517 4.556 -0.352 0.000 0.239 120 H C 1.117 176.203 175.328 -0.403 0.000 1.210 120 H CA 0.081 55.951 56.048 -0.296 0.000 0.936 120 H CB 0.267 29.841 29.762 -0.314 0.000 2.074 120 H HN 0.537 nan 8.280 nan 0.000 0.622 121 K N 1.041 121.263 120.400 -0.297 0.000 1.991 121 K HA -0.148 3.958 4.320 -0.356 0.000 0.212 121 K C 1.168 177.597 176.600 -0.285 0.000 1.049 121 K CA 1.703 57.785 56.287 -0.342 0.000 0.932 121 K CB 0.283 32.586 32.500 -0.327 0.000 0.717 121 K HN 0.117 nan 8.250 nan 0.000 0.441 122 D N -0.158 120.094 120.400 -0.245 0.000 2.117 122 D HA -0.118 4.308 4.640 -0.356 0.000 0.197 122 D C 1.864 178.024 176.300 -0.233 0.000 0.987 122 D CA 1.539 55.399 54.000 -0.234 0.000 0.829 122 D CB -0.272 40.425 40.800 -0.172 0.000 0.961 122 D HN 0.328 nan 8.370 nan 0.000 0.460 123 T N 0.571 114.995 114.554 -0.217 0.000 2.684 123 T HA -0.163 3.973 4.350 -0.356 0.000 0.267 123 T C 2.232 176.803 174.700 -0.215 0.000 1.036 123 T CA 2.018 64.000 62.100 -0.198 0.000 1.148 123 T CB -0.280 68.490 68.868 -0.162 0.000 0.863 123 T HN 0.225 nan 8.240 nan 0.000 0.436 124 S N 1.427 116.920 115.700 -0.343 0.000 2.368 124 S HA -0.050 4.206 4.470 -0.356 0.000 0.224 124 S C 2.011 176.656 174.600 0.074 0.000 1.029 124 S CA 1.088 59.262 58.200 -0.042 0.000 0.988 124 S CB -0.343 62.835 63.200 -0.036 0.000 0.838 124 S HN 0.440 nan 8.310 nan 0.000 0.462 125 K N 1.438 121.581 120.400 -0.429 0.000 2.032 125 K HA -0.130 3.977 4.320 -0.356 0.000 0.209 125 K C 1.901 178.211 176.600 -0.483 0.000 1.048 125 K CA 1.707 57.339 56.287 -1.093 0.000 0.927 125 K CB -0.271 31.542 32.500 -1.145 0.000 0.712 125 K HN 0.308 nan 8.250 nan 0.000 0.441 126 N N 0.893 119.419 118.700 -0.290 0.000 2.084 126 N HA -0.156 4.370 4.740 -0.356 0.000 0.190 126 N C 1.806 177.222 175.510 -0.157 0.000 1.030 126 N CA 1.042 53.986 53.050 -0.176 0.000 0.849 126 N CB -0.310 38.098 38.487 -0.131 0.000 1.012 126 N HN 0.166 nan 8.380 nan 0.000 0.423 127 L N -0.874 120.269 121.223 -0.133 0.000 2.083 127 L HA -0.076 4.051 4.340 -0.356 0.000 0.209 127 L C 0.660 177.208 176.870 -0.537 0.000 1.083 127 L CA 1.061 55.746 54.840 -0.259 0.000 0.752 127 L CB -0.176 41.764 42.059 -0.197 0.000 0.899 127 L HN 0.092 nan 8.230 nan 0.000 0.433 128 F N -1.062 118.871 119.950 -0.028 0.000 2.730 128 F HA 0.210 4.482 4.527 -0.426 0.000 0.295 128 F C 0.350 176.275 175.800 0.208 0.000 1.143 128 F CA -0.488 57.571 58.000 0.099 0.000 1.367 128 F CB -0.357 38.924 39.000 0.469 0.000 0.970 128 F HN 0.094 nan 8.300 nan 0.000 0.514 129 H N -1.346 117.859 119.070 0.224 0.000 2.839 129 H HA -0.152 4.180 4.556 -0.373 0.000 0.298 129 H C 1.536 177.061 175.328 0.328 0.000 1.224 129 H CA 0.560 56.703 56.048 0.159 0.000 1.144 129 H CB -1.579 28.229 29.762 0.077 0.000 1.372 129 H HN 0.510 nan 8.280 nan 0.000 0.408 130 G N -0.235 108.727 108.800 0.269 0.000 3.020 130 G HA2 -0.092 3.654 3.960 -0.356 0.000 0.217 130 G HA3 -0.092 3.654 3.960 -0.356 0.000 0.217 130 G C 0.746 175.568 174.900 -0.130 0.000 1.144 130 G CA 0.077 45.240 45.100 0.105 0.000 0.760 130 G HN 0.275 nan 8.290 nan 0.000 0.548 131 N N 1.182 119.818 118.700 -0.107 0.000 2.401 131 N HA 0.139 4.665 4.740 -0.356 0.000 0.255 131 N C 1.193 176.711 175.510 0.015 0.000 1.110 131 N CA -0.092 52.906 53.050 -0.087 0.000 0.949 131 N CB 0.969 39.398 38.487 -0.097 0.000 1.110 131 N HN 0.117 nan 8.380 nan 0.000 0.490 132 K N 2.552 122.970 120.400 0.029 0.000 2.063 132 K HA -0.193 3.914 4.320 -0.356 0.000 0.208 132 K C 1.286 177.927 176.600 0.068 0.000 1.048 132 K CA 1.301 57.632 56.287 0.074 0.000 0.928 132 K CB 0.188 32.727 32.500 0.065 0.000 0.713 132 K HN 0.631 nan 8.250 nan 0.000 0.442 133 E N 0.984 121.206 120.200 0.038 0.000 2.047 133 E HA -0.148 3.988 4.350 -0.356 0.000 0.191 133 E C 2.067 178.692 176.600 0.041 0.000 0.987 133 E CA 0.836 57.257 56.400 0.035 0.000 0.799 133 E CB 0.054 29.764 29.700 0.017 0.000 0.752 133 E HN 0.193 nan 8.360 nan 0.000 0.449 134 L N 0.230 121.471 121.223 0.030 0.000 2.046 134 L HA -0.161 3.966 4.340 -0.356 0.000 0.208 134 L C 2.590 179.485 176.870 0.042 0.000 1.077 134 L CA 1.404 56.264 54.840 0.033 0.000 0.747 134 L CB -0.503 41.567 42.059 0.019 0.000 0.896 134 L HN 0.201 nan 8.230 nan 0.000 0.432 135 T N -0.743 113.846 114.554 0.058 0.000 2.777 135 T HA -0.202 3.935 4.350 -0.356 0.000 0.266 135 T C 1.901 176.659 174.700 0.097 0.000 1.040 135 T CA 1.158 63.279 62.100 0.034 0.000 1.141 135 T CB -0.096 68.834 68.868 0.104 0.000 0.868 135 T HN 0.241 nan 8.240 nan 0.000 0.444 136 K N 0.913 121.409 120.400 0.161 0.000 2.063 136 K HA -0.130 3.977 4.320 -0.356 0.000 0.208 136 K C 2.540 179.224 176.600 0.139 0.000 1.048 136 K CA 1.635 58.034 56.287 0.187 0.000 0.928 136 K CB -0.654 31.915 32.500 0.115 0.000 0.713 136 K HN 0.373 nan 8.250 nan 0.000 0.442 137 G N 1.401 110.251 108.800 0.083 0.000 2.440 137 G HA2 -0.225 3.521 3.960 -0.356 0.000 0.218 137 G HA3 -0.225 3.521 3.960 -0.356 0.000 0.218 137 G C 1.535 176.466 174.900 0.051 0.000 1.154 137 G CA 0.730 45.867 45.100 0.061 0.000 0.767 137 G HN 0.230 nan 8.290 nan 0.000 0.552 138 L N -1.155 120.075 121.223 0.012 0.000 2.056 138 L HA -0.031 4.095 4.340 -0.356 0.000 0.207 138 L C 2.674 179.521 176.870 -0.040 0.000 1.078 138 L CA 0.797 55.611 54.840 -0.043 0.000 0.749 138 L CB -0.447 41.519 42.059 -0.154 0.000 0.901 138 L HN 0.140 nan 8.230 nan 0.000 0.433 139 Y N 0.765 121.056 120.300 -0.015 0.000 2.224 139 Y HA -0.239 4.103 4.550 -0.346 0.000 0.289 139 Y C 2.632 178.527 175.900 -0.009 0.000 1.146 139 Y CA 1.228 59.313 58.100 -0.025 0.000 1.182 139 Y CB -0.354 38.087 38.460 -0.031 0.000 0.983 139 Y HN 0.240 nan 8.280 nan 0.000 0.524 140 E N -0.158 120.140 120.200 0.163 0.000 2.072 140 E HA -0.191 3.945 4.350 -0.356 0.000 0.191 140 E C 2.095 178.738 176.600 0.071 0.000 0.985 140 E CA 1.044 57.501 56.400 0.096 0.000 0.801 140 E CB -0.151 29.593 29.700 0.073 0.000 0.750 140 E HN 0.453 nan 8.360 nan 0.000 0.452 141 K N 0.654 121.091 120.400 0.062 0.000 2.026 141 K HA -0.116 3.990 4.320 -0.356 0.000 0.208 141 K C 2.249 178.879 176.600 0.050 0.000 1.048 141 K CA 0.986 57.301 56.287 0.048 0.000 0.929 141 K CB -0.104 32.422 32.500 0.043 0.000 0.713 141 K HN 0.093 nan 8.250 nan 0.000 0.439 142 L N -0.092 121.166 121.223 0.058 0.000 2.109 142 L HA -0.072 4.054 4.340 -0.356 0.000 0.207 142 L C 1.691 178.606 176.870 0.075 0.000 1.086 142 L CA 0.853 55.730 54.840 0.061 0.000 0.760 142 L CB -0.913 41.177 42.059 0.051 0.000 0.910 142 L HN 0.466 nan 8.230 nan 0.000 0.437 143 G N 1.562 110.415 108.800 0.088 0.000 2.651 143 G HA2 -0.473 3.274 3.960 -0.356 0.000 0.315 143 G HA3 -0.473 3.274 3.960 -0.356 0.000 0.315 143 G C 0.877 175.831 174.900 0.091 0.000 1.258 143 G CA 0.837 45.982 45.100 0.076 0.000 1.002 143 G HN 0.507 nan 8.290 nan 0.000 0.551 144 K N 0.501 120.952 120.400 0.085 0.000 2.442 144 K HA 0.040 4.146 4.320 -0.356 0.000 0.198 144 K C 1.182 177.915 176.600 0.220 0.000 1.044 144 K CA 1.930 58.289 56.287 0.120 0.000 0.948 144 K CB 0.027 32.556 32.500 0.049 0.000 0.762 144 K HN 0.406 nan 8.250 nan 0.000 0.472 145 D N 0.592 121.100 120.400 0.180 0.000 2.349 145 D HA 0.122 4.549 4.640 -0.356 0.000 0.215 145 D C 0.231 176.696 176.300 0.275 0.000 1.016 145 D CA 0.416 54.545 54.000 0.215 0.000 0.870 145 D CB 0.391 41.253 40.800 0.104 0.000 0.917 145 D HN 0.317 nan 8.370 nan 0.000 0.524 146 I N 0.330 120.979 120.570 0.131 0.000 2.769 146 I HA 0.175 4.131 4.170 -0.356 0.000 0.298 146 I C -0.401 175.351 176.117 -0.608 0.000 1.128 146 I CA -1.001 60.165 61.300 -0.224 0.000 1.031 146 I CB 2.434 40.401 38.000 -0.055 0.000 1.235 146 I HN -0.352 nan 8.210 nan 0.000 0.423 147 R N 6.081 125.793 120.500 -1.314 0.000 2.502 147 R HA 0.077 4.203 4.340 -0.356 0.000 0.292 147 R C -0.945 175.137 176.300 -0.364 0.000 0.998 147 R CA 0.160 55.665 56.100 -0.991 0.000 1.056 147 R CB 0.540 30.195 30.300 -1.075 0.000 0.939 147 R HN 0.595 nan 8.270 nan 0.000 0.411 148 Q N 3.348 122.975 119.800 -0.288 0.000 2.214 148 Q HA 0.207 4.333 4.340 -0.356 0.000 0.251 148 Q C -0.195 175.563 176.000 -0.404 0.000 0.936 148 Q CA -0.595 54.996 55.803 -0.354 0.000 0.894 148 Q CB 1.279 29.873 28.738 -0.240 0.000 1.252 148 Q HN 0.422 nan 8.270 nan 0.000 0.448 149 K N 1.330 121.384 120.400 -0.576 0.000 2.524 149 K HA -0.080 4.027 4.320 -0.356 0.000 0.279 149 K C 0.095 176.558 176.600 -0.229 0.000 0.993 149 K CA 0.512 56.566 56.287 -0.389 0.000 1.030 149 K CB 0.249 32.531 32.500 -0.364 0.000 0.891 149 K HN 0.508 nan 8.250 nan 0.000 0.488 150 K N -0.003 120.310 120.400 -0.145 0.000 3.446 150 K HA -0.260 3.847 4.320 -0.356 0.000 0.312 150 K C -0.185 176.396 176.600 -0.030 0.000 1.329 150 K CA 0.982 57.237 56.287 -0.054 0.000 0.935 150 K CB -0.974 31.500 32.500 -0.044 0.000 1.281 150 K HN 0.696 nan 8.250 nan 0.000 0.457 151 Q N 1.365 121.132 119.800 -0.056 0.000 2.322 151 Q HA 0.331 4.458 4.340 -0.356 0.000 0.265 151 Q C -0.405 175.630 176.000 0.059 0.000 0.985 151 Q CA -0.341 55.459 55.803 -0.005 0.000 0.849 151 Q CB 1.767 30.485 28.738 -0.033 0.000 1.274 151 Q HN 0.168 nan 8.270 nan 0.000 0.449 152 S N 3.322 119.089 115.700 0.111 0.000 2.563 152 S HA -0.107 4.149 4.470 -0.356 0.000 0.294 152 S C 0.616 175.381 174.600 0.275 0.000 1.279 152 S CA 0.098 58.411 58.200 0.189 0.000 1.069 152 S CB 0.284 63.576 63.200 0.153 0.000 0.828 152 S HN 0.789 nan 8.310 nan 0.000 0.497 153 Y N 4.603 125.079 120.300 0.294 0.000 2.274 153 Y HA -0.093 4.240 4.550 -0.361 0.000 0.290 153 Y C 1.450 177.548 175.900 0.331 0.000 1.145 153 Y CA 1.831 60.117 58.100 0.310 0.000 1.203 153 Y CB -0.240 38.364 38.460 0.240 0.000 0.984 153 Y HN 0.872 nan 8.280 nan 0.000 0.533 154 F N 0.052 120.142 119.950 0.232 0.000 2.102 154 F HA -0.252 4.062 4.527 -0.356 0.000 0.298 154 F C 2.588 178.491 175.800 0.170 0.000 1.105 154 F CA 1.685 59.779 58.000 0.157 0.000 1.239 154 F CB -0.430 38.604 39.000 0.055 0.000 0.991 154 F HN 0.071 nan 8.300 nan 0.000 0.474 155 E N 0.330 120.732 120.200 0.336 0.000 2.085 155 E HA -0.287 3.849 4.350 -0.356 0.000 0.194 155 E C 2.176 178.877 176.600 0.168 0.000 0.994 155 E CA 1.451 57.979 56.400 0.213 0.000 0.801 155 E CB -0.351 29.443 29.700 0.157 0.000 0.743 155 E HN 0.404 nan 8.360 nan 0.000 0.453 156 F N 1.263 121.218 119.950 0.008 0.000 2.069 156 F HA -0.277 4.038 4.527 -0.353 0.000 0.298 156 F C 2.265 178.062 175.800 -0.005 0.000 1.113 156 F CA 1.821 59.763 58.000 -0.096 0.000 1.214 156 F CB -0.754 38.028 39.000 -0.362 0.000 0.978 156 F HN 0.147 nan 8.300 nan 0.000 0.474 157 c N 0.770 119.277 118.600 -0.154 0.000 2.446 157 c HA -0.124 4.232 4.570 -0.356 0.000 0.277 157 c C 2.636 176.892 174.090 0.277 0.000 1.275 157 c CA 1.175 57.480 56.329 -0.040 0.000 1.727 157 c CB -1.261 41.299 42.510 0.084 0.000 2.010 157 c HN 0.554 nan 8.230 nan 0.000 0.486 158 E N 1.195 121.597 120.200 0.336 0.000 2.085 158 E HA -0.198 3.939 4.350 -0.356 0.000 0.194 158 E C 1.748 178.450 176.600 0.170 0.000 0.994 158 E CA 1.241 57.819 56.400 0.298 0.000 0.801 158 E CB -0.214 29.617 29.700 0.218 0.000 0.743 158 E HN 0.597 nan 8.360 nan 0.000 0.453 159 N N 0.700 119.426 118.700 0.043 0.000 2.244 159 N HA -0.137 4.389 4.740 -0.356 0.000 0.183 159 N C 1.536 176.963 175.510 -0.137 0.000 1.016 159 N CA 0.832 53.866 53.050 -0.027 0.000 0.866 159 N CB -0.113 38.355 38.487 -0.032 0.000 0.980 159 N HN 0.114 nan 8.380 nan 0.000 0.430 160 K N -0.397 119.826 120.400 -0.296 0.000 2.057 160 K HA -0.088 4.018 4.320 -0.356 0.000 0.206 160 K C 0.984 177.228 176.600 -0.593 0.000 1.050 160 K CA 1.199 57.160 56.287 -0.544 0.000 0.935 160 K CB 0.011 31.976 32.500 -0.892 0.000 0.715 160 K HN 0.164 nan 8.250 nan 0.000 0.439 161 Y N -1.783 118.421 120.300 -0.161 0.000 2.507 161 Y HA 0.121 4.456 4.550 -0.359 0.000 0.263 161 Y C -0.034 175.473 175.900 -0.655 0.000 1.093 161 Y CA -0.067 57.818 58.100 -0.358 0.000 1.285 161 Y CB 0.694 38.960 38.460 -0.324 0.000 1.115 161 Y HN -0.060 nan 8.280 nan 0.000 0.533 162 Y N 0.547 120.865 120.300 0.030 0.000 2.658 162 Y HA 0.412 4.748 4.550 -0.357 0.000 0.362 162 Y C -2.726 173.161 175.900 -0.021 0.000 1.017 162 Y CA -3.441 54.656 58.100 -0.005 0.000 1.134 162 Y CB 0.259 38.699 38.460 -0.033 0.000 1.144 162 Y HN -0.122 nan 8.280 nan 0.000 0.655 163 P HA 0.095 nan 4.420 nan 0.000 0.271 163 P C 0.083 177.401 177.300 0.030 0.000 1.216 163 P CA -0.065 63.039 63.100 0.007 0.000 0.776 163 P CB 0.875 32.553 31.700 -0.038 0.000 0.881 164 A N 2.915 125.750 122.820 0.025 0.000 2.531 164 A HA 0.405 4.511 4.320 -0.356 0.000 0.236 164 A C 1.595 179.189 177.584 0.016 0.000 1.062 164 A CA 0.854 52.906 52.037 0.025 0.000 0.760 164 A CB -1.399 17.613 19.000 0.021 0.000 0.995 164 A HN 0.879 nan 8.150 nan 0.000 0.501 165 G N 0.833 109.644 108.800 0.018 0.000 2.199 165 G HA2 -0.190 3.556 3.960 -0.356 0.000 0.254 165 G HA3 -0.190 3.556 3.960 -0.356 0.000 0.254 165 G C 0.649 175.557 174.900 0.013 0.000 0.982 165 G CA 1.109 46.217 45.100 0.013 0.000 0.632 165 G HN 2.225 nan 8.290 nan 0.000 0.529 166 S N 0.195 115.906 115.700 0.018 0.000 2.713 166 S HA 0.538 4.794 4.470 -0.356 0.000 0.283 166 S C 1.161 175.779 174.600 0.030 0.000 1.161 166 S CA 0.533 58.744 58.200 0.018 0.000 0.999 166 S CB 1.758 64.965 63.200 0.012 0.000 1.039 166 S HN 0.518 nan 8.310 nan 0.000 0.548 167 D N 0.154 120.570 120.400 0.027 0.000 2.371 167 D HA -0.059 4.367 4.640 -0.356 0.000 0.221 167 D C 1.031 177.366 176.300 0.057 0.000 0.986 167 D CA 0.701 54.722 54.000 0.034 0.000 0.899 167 D CB -0.159 40.656 40.800 0.024 0.000 0.902 167 D HN 0.628 nan 8.370 nan 0.000 0.530 168 K N -0.205 120.241 120.400 0.078 0.000 2.314 168 K HA 0.043 4.150 4.320 -0.356 0.000 0.198 168 K C 2.045 178.771 176.600 0.209 0.000 1.045 168 K CA -0.062 56.320 56.287 0.159 0.000 0.988 168 K CB 0.218 32.799 32.500 0.134 0.000 0.783 168 K HN -0.083 nan 8.250 nan 0.000 0.484 169 R N 2.543 123.121 120.500 0.130 0.000 2.103 169 R HA -0.200 3.926 4.340 -0.356 0.000 0.242 169 R C 2.192 178.521 176.300 0.048 0.000 1.142 169 R CA 1.939 58.100 56.100 0.101 0.000 0.960 169 R CB -0.441 29.896 30.300 0.062 0.000 0.858 169 R HN 0.370 nan 8.270 nan 0.000 0.439 170 Q N -0.285 119.539 119.800 0.039 0.000 2.297 170 Q HA -0.232 3.894 4.340 -0.356 0.000 0.208 170 Q C 1.575 177.562 176.000 -0.021 0.000 0.981 170 Q CA 1.648 57.458 55.803 0.011 0.000 0.876 170 Q CB -0.344 28.405 28.738 0.017 0.000 0.921 170 Q HN 0.516 nan 8.270 nan 0.000 0.446 171 Q N 0.627 120.407 119.800 -0.034 0.000 2.291 171 Q HA -0.016 4.110 4.340 -0.356 0.000 0.205 171 Q C 2.101 177.963 176.000 -0.231 0.000 0.970 171 Q CA 0.859 56.590 55.803 -0.121 0.000 0.876 171 Q CB -0.056 28.614 28.738 -0.113 0.000 0.935 171 Q HN 0.496 nan 8.270 nan 0.000 0.455 172 L N -0.242 120.843 121.223 -0.230 0.000 2.191 172 L HA -0.220 3.906 4.340 -0.356 0.000 0.212 172 L C 2.410 179.223 176.870 -0.094 0.000 1.103 172 L CA 0.488 55.206 54.840 -0.203 0.000 0.769 172 L CB -0.563 41.421 42.059 -0.126 0.000 0.908 172 L HN 0.378 nan 8.230 nan 0.000 0.438 173 c N -0.463 118.101 118.600 -0.061 0.000 2.398 173 c HA -0.208 4.149 4.570 -0.356 0.000 0.276 173 c C 2.850 176.928 174.090 -0.021 0.000 1.222 173 c CA 0.851 57.164 56.329 -0.025 0.000 1.746 173 c CB -0.856 41.646 42.510 -0.014 0.000 2.039 173 c HN 0.547 nan 8.230 nan 0.000 0.470 174 Q N -0.039 119.736 119.800 -0.042 0.000 2.062 174 Q HA -0.009 4.117 4.340 -0.356 0.000 0.196 174 Q C 2.225 178.210 176.000 -0.026 0.000 0.967 174 Q CA 1.138 56.923 55.803 -0.030 0.000 0.832 174 Q CB -0.169 28.537 28.738 -0.053 0.000 0.899 174 Q HN 0.678 nan 8.270 nan 0.000 0.442 175 I N 0.668 121.194 120.570 -0.075 0.000 2.151 175 I HA -0.324 3.633 4.170 -0.356 0.000 0.243 175 I C 2.199 178.338 176.117 0.037 0.000 1.080 175 I CA 1.374 62.665 61.300 -0.015 0.000 1.339 175 I CB -0.211 37.736 38.000 -0.089 0.000 1.039 175 I HN 0.130 nan 8.210 nan 0.000 0.409 176 R N 0.304 120.803 120.500 -0.002 0.000 2.285 176 R HA -0.085 4.042 4.340 -0.356 0.000 0.213 176 R C 0.955 177.234 176.300 -0.034 0.000 1.068 176 R CA 0.554 56.645 56.100 -0.014 0.000 1.004 176 R CB -0.029 30.281 30.300 0.016 0.000 0.873 176 R HN 0.388 nan 8.270 nan 0.000 0.467 177 Q N -0.285 119.538 119.800 0.038 0.000 2.211 177 Q HA 0.062 4.188 4.340 -0.356 0.000 0.231 177 Q C -0.693 175.478 176.000 0.284 0.000 0.865 177 Q CA -0.325 55.570 55.803 0.152 0.000 0.997 177 Q CB 0.051 28.859 28.738 0.118 0.000 1.101 177 Q HN 0.286 nan 8.270 nan 0.000 0.468 178 Y N -1.286 119.153 120.300 0.232 0.000 4.079 178 Y HA -0.267 4.069 4.550 -0.357 0.000 0.223 178 Y C 0.070 176.085 175.900 0.192 0.000 1.155 178 Y CA 0.865 59.132 58.100 0.278 0.000 1.805 178 Y CB -2.443 36.144 38.460 0.212 0.000 1.571 178 Y HN -0.057 nan 8.280 nan 0.000 0.654 179 T N 0.926 115.606 114.554 0.211 0.000 2.834 179 T HA 0.399 4.536 4.350 -0.356 0.000 0.298 179 T C 0.473 175.212 174.700 0.065 0.000 0.966 179 T CA -0.375 61.784 62.100 0.098 0.000 1.141 179 T CB 1.011 69.884 68.868 0.008 0.000 0.905 179 T HN 0.045 nan 8.240 nan 0.000 0.535 180 V N 6.471 126.438 119.914 0.089 0.000 2.353 180 V HA 0.263 4.170 4.120 -0.356 0.000 0.264 180 V C 0.505 176.581 176.094 -0.030 0.000 1.049 180 V CA -0.492 61.899 62.300 0.152 0.000 0.896 180 V CB 0.011 31.967 31.823 0.221 0.000 1.025 180 V HN 0.708 nan 8.190 nan 0.000 0.475 181 L N 3.550 124.453 121.223 -0.533 0.000 2.469 181 L HA 0.496 4.623 4.340 -0.356 0.000 0.253 181 L C 0.761 177.738 176.870 0.177 0.000 1.143 181 L CA -0.395 54.255 54.840 -0.318 0.000 0.804 181 L CB 0.602 42.298 42.059 -0.605 0.000 1.214 181 L HN 0.453 nan 8.230 nan 0.000 0.476 182 D N -1.462 118.998 120.400 0.101 0.000 2.474 182 D HA 0.027 4.453 4.640 -0.356 0.000 0.213 182 D C -0.120 176.103 176.300 -0.128 0.000 1.120 182 D CA 0.055 54.087 54.000 0.053 0.000 0.836 182 D CB 0.411 41.255 40.800 0.073 0.000 1.019 182 D HN 0.535 nan 8.370 nan 0.000 0.507 183 D N -0.271 120.109 120.400 -0.035 0.000 2.348 183 D HA 0.239 4.665 4.640 -0.356 0.000 0.249 183 D C 1.202 177.450 176.300 -0.086 0.000 1.110 183 D CA -0.463 53.509 54.000 -0.046 0.000 0.967 183 D CB 1.891 42.704 40.800 0.021 0.000 1.139 183 D HN -0.107 nan 8.370 nan 0.000 0.466 184 A N 1.158 123.921 122.820 -0.095 0.000 1.917 184 A HA -0.227 3.879 4.320 -0.356 0.000 0.219 184 A C 2.116 179.649 177.584 -0.086 0.000 1.182 184 A CA 1.674 53.645 52.037 -0.110 0.000 0.633 184 A CB -0.851 18.103 19.000 -0.077 0.000 0.819 184 A HN 0.587 nan 8.150 nan 0.000 0.448 185 L N -1.750 119.453 121.223 -0.033 0.000 2.012 185 L HA -0.116 4.010 4.340 -0.356 0.000 0.210 185 L C 2.205 179.070 176.870 -0.009 0.000 1.073 185 L CA 2.413 57.225 54.840 -0.047 0.000 0.748 185 L CB -0.748 41.280 42.059 -0.052 0.000 0.891 185 L HN 0.406 nan 8.230 nan 0.000 0.431 186 F N 0.360 120.311 119.950 0.002 0.000 2.171 186 F HA -0.179 4.136 4.527 -0.353 0.000 0.300 186 F C 2.291 178.102 175.800 0.017 0.000 1.090 186 F CA 1.711 59.781 58.000 0.117 0.000 1.293 186 F CB -0.248 38.845 39.000 0.154 0.000 1.013 186 F HN 0.063 nan 8.300 nan 0.000 0.486 187 K N 0.093 120.388 120.400 -0.174 0.000 2.097 187 K HA -0.175 3.932 4.320 -0.356 0.000 0.206 187 K C 1.983 178.432 176.600 -0.253 0.000 1.049 187 K CA 1.785 57.906 56.287 -0.277 0.000 0.933 187 K CB -0.272 32.008 32.500 -0.367 0.000 0.717 187 K HN 0.397 nan 8.250 nan 0.000 0.442 188 E N -0.160 119.862 120.200 -0.297 0.000 2.047 188 E HA -0.228 3.908 4.350 -0.356 0.000 0.191 188 E C 2.048 178.216 176.600 -0.719 0.000 0.987 188 E CA 1.261 57.413 56.400 -0.415 0.000 0.799 188 E CB -0.172 29.285 29.700 -0.404 0.000 0.752 188 E HN 0.394 nan 8.360 nan 0.000 0.449 189 H N 0.691 119.198 119.070 -0.939 0.000 2.319 189 H HA -0.080 4.264 4.556 -0.355 0.000 0.299 189 H C 1.975 177.002 175.328 -0.502 0.000 1.092 189 H CA 2.277 57.839 56.048 -0.811 0.000 1.302 189 H CB -0.240 29.334 29.762 -0.314 0.000 1.373 189 H HN -0.036 nan 8.280 nan 0.000 0.497 190 T N -0.324 113.822 114.554 -0.681 0.000 2.867 190 T HA -0.150 3.987 4.350 -0.356 0.000 0.268 190 T C 1.567 176.054 174.700 -0.355 0.000 1.057 190 T CA 1.434 63.149 62.100 -0.642 0.000 1.136 190 T CB -0.396 68.104 68.868 -0.612 0.000 0.874 190 T HN 0.489 nan 8.240 nan 0.000 0.466 191 D N 0.127 120.376 120.400 -0.252 0.000 2.123 191 D HA -0.120 4.306 4.640 -0.356 0.000 0.196 191 D C 2.325 178.552 176.300 -0.121 0.000 0.992 191 D CA 1.094 55.020 54.000 -0.124 0.000 0.833 191 D CB -0.519 40.232 40.800 -0.082 0.000 0.954 191 D HN 0.367 nan 8.370 nan 0.000 0.455 192 c N -0.764 117.739 118.600 -0.163 0.000 2.413 192 c HA -0.105 4.252 4.570 -0.356 0.000 0.276 192 c C 2.755 176.816 174.090 -0.049 0.000 1.236 192 c CA 1.091 57.419 56.329 -0.002 0.000 1.735 192 c CB -1.098 41.470 42.510 0.097 0.000 2.031 192 c HN 0.268 nan 8.230 nan 0.000 0.474 193 V N 1.271 121.006 119.914 -0.299 0.000 2.307 193 V HA -0.210 3.696 4.120 -0.356 0.000 0.245 193 V C 2.613 178.498 176.094 -0.348 0.000 1.045 193 V CA 2.133 64.184 62.300 -0.415 0.000 1.024 193 V CB -0.640 30.756 31.823 -0.712 0.000 0.651 193 V HN 0.491 nan 8.190 nan 0.000 0.449 194 M N -0.285 119.189 119.600 -0.210 0.000 2.159 194 M HA -0.163 4.103 4.480 -0.356 0.000 0.263 194 M C 2.151 178.379 176.300 -0.120 0.000 1.063 194 M CA 1.751 57.001 55.300 -0.084 0.000 1.110 194 M CB -1.031 31.610 32.600 0.070 0.000 1.374 194 M HN 0.322 nan 8.290 nan 0.000 0.411 195 K N -0.365 119.960 120.400 -0.125 0.000 2.155 195 K HA -0.022 4.084 4.320 -0.356 0.000 0.203 195 K C 2.118 178.533 176.600 -0.308 0.000 1.052 195 K CA 1.122 57.327 56.287 -0.137 0.000 0.948 195 K CB -0.375 32.090 32.500 -0.058 0.000 0.728 195 K HN 0.434 nan 8.250 nan 0.000 0.448 196 G N 1.931 110.450 108.800 -0.469 0.000 2.432 196 G HA2 -0.189 3.557 3.960 -0.356 0.000 0.219 196 G HA3 -0.189 3.557 3.960 -0.356 0.000 0.219 196 G C 1.405 175.735 174.900 -0.951 0.000 1.135 196 G CA 0.801 45.217 45.100 -1.140 0.000 0.767 196 G HN 0.427 nan 8.290 nan 0.000 0.550 197 I N -4.178 116.025 120.570 -0.612 0.000 3.904 197 I HA 0.549 4.506 4.170 -0.356 0.000 0.333 197 I C 1.025 176.977 176.117 -0.276 0.000 1.361 197 I CA -0.618 60.413 61.300 -0.448 0.000 1.116 197 I CB 0.514 38.237 38.000 -0.460 0.000 1.028 197 I HN -0.088 nan 8.210 nan 0.000 0.398 198 R N -0.588 119.749 120.500 -0.273 0.000 3.878 198 R HA -0.222 3.904 4.340 -0.356 0.000 0.330 198 R C 0.335 176.729 176.300 0.156 0.000 1.186 198 R CA 0.776 56.805 56.100 -0.117 0.000 0.885 198 R CB -3.172 27.010 30.300 -0.198 0.000 1.377 198 R HN 0.517 nan 8.270 nan 0.000 0.523 199 Y N -0.533 119.757 120.300 -0.018 0.000 2.373 199 Y HA 0.140 4.475 4.550 -0.358 0.000 0.293 199 Y C 1.151 177.026 175.900 -0.043 0.000 1.129 199 Y CA 0.311 58.422 58.100 0.018 0.000 1.226 199 Y CB 0.471 39.003 38.460 0.121 0.000 1.000 199 Y HN 0.015 nan 8.280 nan 0.000 0.549 200 I N 0.789 121.432 120.570 0.122 0.000 2.465 200 I HA 0.149 4.105 4.170 -0.356 0.000 0.291 200 I C 0.509 176.631 176.117 0.010 0.000 1.014 200 I CA -0.804 60.522 61.300 0.043 0.000 1.093 200 I CB 1.412 39.453 38.000 0.067 0.000 1.267 200 I HN -0.069 nan 8.210 nan 0.000 0.431 201 T N 1.910 116.466 114.554 0.004 0.000 2.813 201 T HA 0.177 4.313 4.350 -0.356 0.000 0.297 201 T C 1.171 175.872 174.700 0.003 0.000 1.036 201 T CA -0.443 61.657 62.100 -0.000 0.000 1.044 201 T CB 1.433 70.305 68.868 0.007 0.000 0.993 201 T HN 0.658 nan 8.240 nan 0.000 0.535 202 K N -0.068 120.335 120.400 0.005 0.000 2.160 202 K HA -0.190 3.916 4.320 -0.356 0.000 0.206 202 K C 1.425 178.033 176.600 0.013 0.000 1.047 202 K CA 1.760 58.054 56.287 0.011 0.000 0.930 202 K CB -0.294 32.218 32.500 0.020 0.000 0.720 202 K HN 0.710 nan 8.250 nan 0.000 0.450 203 D N 0.056 120.464 120.400 0.014 0.000 2.336 203 D HA -0.060 4.367 4.640 -0.356 0.000 0.229 203 D C -0.288 176.024 176.300 0.019 0.000 1.061 203 D CA 0.239 54.247 54.000 0.013 0.000 0.875 203 D CB -0.161 40.646 40.800 0.011 0.000 0.904 203 D HN 0.238 nan 8.370 nan 0.000 0.525 204 N N 0.126 118.841 118.700 0.025 0.000 2.776 204 N HA -0.177 4.349 4.740 -0.356 0.000 0.249 204 N C -1.238 174.300 175.510 0.046 0.000 1.111 204 N CA 0.522 53.596 53.050 0.041 0.000 0.711 204 N CB -0.563 37.951 38.487 0.045 0.000 1.065 204 N HN 0.182 nan 8.380 nan 0.000 0.556 205 Q N 0.116 119.929 119.800 0.022 0.000 2.306 205 Q HA 0.418 4.544 4.340 -0.356 0.000 0.265 205 Q C -0.146 175.826 176.000 -0.046 0.000 1.022 205 Q CA -0.954 54.851 55.803 0.004 0.000 0.853 205 Q CB 1.685 30.421 28.738 -0.004 0.000 1.327 205 Q HN 0.351 nan 8.270 nan 0.000 0.449 206 L N 2.110 123.255 121.223 -0.131 0.000 2.455 206 L HA 0.074 4.201 4.340 -0.356 0.000 0.272 206 L C -0.231 176.538 176.870 -0.168 0.000 1.174 206 L CA 0.699 55.369 54.840 -0.283 0.000 0.869 206 L CB 0.280 41.988 42.059 -0.585 0.000 1.130 206 L HN 0.442 nan 8.230 nan 0.000 0.474 207 D N 3.848 124.166 120.400 -0.136 0.000 2.477 207 D HA 0.151 4.577 4.640 -0.356 0.000 0.239 207 D C 0.929 177.147 176.300 -0.136 0.000 1.102 207 D CA -0.275 53.671 54.000 -0.090 0.000 0.901 207 D CB 1.052 41.840 40.800 -0.020 0.000 1.026 207 D HN 0.403 nan 8.370 nan 0.000 0.515 208 V N 3.354 123.174 119.914 -0.156 0.000 2.392 208 V HA -0.184 3.722 4.120 -0.356 0.000 0.249 208 V C 2.189 178.186 176.094 -0.162 0.000 1.059 208 V CA 1.353 63.541 62.300 -0.188 0.000 1.051 208 V CB -0.209 31.519 31.823 -0.158 0.000 0.658 208 V HN 0.496 nan 8.190 nan 0.000 0.455 209 E N -0.087 120.054 120.200 -0.099 0.000 2.150 209 E HA -0.224 3.912 4.350 -0.356 0.000 0.193 209 E C 2.178 178.753 176.600 -0.041 0.000 0.985 209 E CA 1.170 57.533 56.400 -0.062 0.000 0.814 209 E CB -0.086 29.597 29.700 -0.029 0.000 0.752 209 E HN 0.695 nan 8.360 nan 0.000 0.466 210 E N 0.637 120.817 120.200 -0.033 0.000 2.072 210 E HA -0.102 4.035 4.350 -0.356 0.000 0.191 210 E C 2.065 178.627 176.600 -0.062 0.000 0.985 210 E CA 0.824 57.248 56.400 0.039 0.000 0.801 210 E CB -0.034 29.754 29.700 0.147 0.000 0.750 210 E HN 0.010 nan 8.360 nan 0.000 0.452 211 V N 1.050 120.750 119.914 -0.357 0.000 2.295 211 V HA -0.275 3.631 4.120 -0.356 0.000 0.246 211 V C 2.191 178.175 176.094 -0.183 0.000 1.049 211 V CA 2.234 64.204 62.300 -0.551 0.000 1.024 211 V CB -0.546 30.886 31.823 -0.651 0.000 0.648 211 V HN 0.228 nan 8.190 nan 0.000 0.447 212 K N -0.089 120.200 120.400 -0.185 0.000 2.063 212 K HA -0.214 3.893 4.320 -0.356 0.000 0.208 212 K C 2.412 179.045 176.600 0.054 0.000 1.048 212 K CA 1.606 57.834 56.287 -0.099 0.000 0.928 212 K CB -0.300 32.138 32.500 -0.104 0.000 0.713 212 K HN 0.304 nan 8.250 nan 0.000 0.442 213 R N 1.105 121.636 120.500 0.051 0.000 2.103 213 R HA -0.194 3.933 4.340 -0.356 0.000 0.242 213 R C 1.345 177.727 176.300 0.136 0.000 1.142 213 R CA 2.074 58.227 56.100 0.088 0.000 0.960 213 R CB -0.073 30.277 30.300 0.085 0.000 0.858 213 R HN 0.166 nan 8.270 nan 0.000 0.439 214 D N -0.639 119.881 120.400 0.200 0.000 2.183 214 D HA -0.108 4.319 4.640 -0.356 0.000 0.203 214 D C 1.631 178.072 176.300 0.235 0.000 0.969 214 D CA 0.851 54.990 54.000 0.233 0.000 0.842 214 D CB -0.178 40.840 40.800 0.363 0.000 0.957 214 D HN 0.139 nan 8.370 nan 0.000 0.484 215 F N 1.580 121.553 119.950 0.038 0.000 2.102 215 F HA -0.132 4.181 4.527 -0.357 0.000 0.298 215 F C 2.237 178.033 175.800 -0.007 0.000 1.105 215 F CA 0.973 58.981 58.000 0.013 0.000 1.239 215 F CB -0.175 38.834 39.000 0.014 0.000 0.991 215 F HN -0.169 nan 8.300 nan 0.000 0.474 216 K N 0.278 120.795 120.400 0.196 0.000 2.147 216 K HA -0.086 4.020 4.320 -0.356 0.000 0.205 216 K C 2.190 178.827 176.600 0.062 0.000 1.049 216 K CA 0.961 57.312 56.287 0.107 0.000 0.936 216 K CB -1.001 31.554 32.500 0.092 0.000 0.722 216 K HN 0.323 nan 8.250 nan 0.000 0.446 217 L N 0.943 122.204 121.223 0.064 0.000 2.275 217 L HA -0.084 4.042 4.340 -0.356 0.000 0.215 217 L C 1.600 178.390 176.870 -0.133 0.000 1.119 217 L CA 0.537 55.420 54.840 0.071 0.000 0.790 217 L CB -0.126 42.018 42.059 0.141 0.000 0.919 217 L HN -0.070 nan 8.230 nan 0.000 0.443 218 V N -3.687 116.045 119.914 -0.303 0.000 3.249 218 V HA 0.280 4.186 4.120 -0.356 0.000 0.338 218 V C 0.218 176.176 176.094 -0.227 0.000 1.363 218 V CA -0.338 61.545 62.300 -0.695 0.000 1.205 218 V CB -1.100 30.253 31.823 -0.785 0.000 1.164 218 V HN 0.608 nan 8.190 nan 0.000 0.458 219 N N 0.450 119.108 118.700 -0.069 0.000 2.758 219 N HA -0.154 4.373 4.740 -0.356 0.000 0.248 219 N C -0.506 175.015 175.510 0.019 0.000 1.076 219 N CA 0.609 53.670 53.050 0.019 0.000 0.696 219 N CB -0.601 37.927 38.487 0.069 0.000 0.979 219 N HN 0.547 nan 8.380 nan 0.000 0.550 220 K N 0.861 121.276 120.400 0.024 0.000 2.207 220 K HA 0.311 4.418 4.320 -0.356 0.000 0.255 220 K C -0.193 176.488 176.600 0.136 0.000 0.941 220 K CA -0.707 55.620 56.287 0.066 0.000 0.825 220 K CB 1.541 34.055 32.500 0.023 0.000 1.119 220 K HN 0.106 nan 8.250 nan 0.000 0.430 221 D N 0.180 120.651 120.400 0.119 0.000 2.382 221 D HA 0.021 4.447 4.640 -0.356 0.000 0.240 221 D C 0.566 176.954 176.300 0.146 0.000 1.146 221 D CA 0.288 54.351 54.000 0.105 0.000 0.897 221 D CB 0.832 41.673 40.800 0.068 0.000 1.197 221 D HN 0.561 nan 8.370 nan 0.000 0.432 222 T N -0.760 113.835 114.554 0.069 0.000 3.084 222 T HA 0.120 4.256 4.350 -0.356 0.000 0.270 222 T C 1.446 176.111 174.700 -0.059 0.000 1.008 222 T CA -0.427 61.664 62.100 -0.015 0.000 0.900 222 T CB 0.038 68.866 68.868 -0.068 0.000 1.084 222 T HN 0.375 nan 8.240 nan 0.000 0.538 223 K N 1.752 122.142 120.400 -0.018 0.000 2.009 223 K HA 0.001 4.108 4.320 -0.356 0.000 0.210 223 K C 2.518 179.094 176.600 -0.039 0.000 1.049 223 K CA 1.485 57.756 56.287 -0.027 0.000 0.929 223 K CB -0.608 31.887 32.500 -0.008 0.000 0.714 223 K HN 0.361 nan 8.250 nan 0.000 0.440 224 A N 1.274 124.084 122.820 -0.018 0.000 1.902 224 A HA -0.164 3.943 4.320 -0.356 0.000 0.217 224 A C 2.075 179.621 177.584 -0.064 0.000 1.181 224 A CA 1.511 53.536 52.037 -0.019 0.000 0.623 224 A CB -0.731 18.282 19.000 0.022 0.000 0.818 224 A HN 0.422 nan 8.150 nan 0.000 0.443 225 L N 0.287 121.438 121.223 -0.120 0.000 2.013 225 L HA -0.218 3.909 4.340 -0.356 0.000 0.212 225 L C 2.198 178.931 176.870 -0.229 0.000 1.073 225 L CA 2.612 57.283 54.840 -0.282 0.000 0.753 225 L CB -0.711 40.937 42.059 -0.686 0.000 0.890 225 L HN 0.538 nan 8.230 nan 0.000 0.432 226 E N -0.606 119.485 120.200 -0.181 0.000 2.110 226 E HA -0.238 3.898 4.350 -0.356 0.000 0.193 226 E C 2.030 178.573 176.600 -0.094 0.000 0.988 226 E CA 1.506 57.824 56.400 -0.137 0.000 0.804 226 E CB -0.122 29.514 29.700 -0.106 0.000 0.745 226 E HN 0.672 nan 8.360 nan 0.000 0.458 227 E N 0.420 120.574 120.200 -0.077 0.000 2.072 227 E HA -0.142 3.995 4.350 -0.356 0.000 0.191 227 E C 2.251 178.818 176.600 -0.056 0.000 0.985 227 E CA 0.935 57.303 56.400 -0.054 0.000 0.801 227 E CB 0.044 29.720 29.700 -0.041 0.000 0.750 227 E HN 0.031 nan 8.360 nan 0.000 0.452 228 V N 1.558 121.428 119.914 -0.073 0.000 2.255 228 V HA -0.271 3.635 4.120 -0.356 0.000 0.247 228 V C 2.318 178.370 176.094 -0.070 0.000 1.051 228 V CA 1.602 63.853 62.300 -0.080 0.000 1.018 228 V CB -0.423 31.339 31.823 -0.102 0.000 0.641 228 V HN 0.276 nan 8.190 nan 0.000 0.445 229 L N 0.107 121.281 121.223 -0.083 0.000 2.131 229 L HA -0.157 3.969 4.340 -0.356 0.000 0.210 229 L C 2.430 179.315 176.870 0.024 0.000 1.092 229 L CA 1.235 56.054 54.840 -0.034 0.000 0.759 229 L CB -0.710 41.282 42.059 -0.111 0.000 0.903 229 L HN 0.397 nan 8.230 nan 0.000 0.435 230 N N 0.038 118.731 118.700 -0.013 0.000 2.120 230 N HA -0.177 4.349 4.740 -0.356 0.000 0.188 230 N C 1.462 176.984 175.510 0.021 0.000 1.024 230 N CA 1.334 54.386 53.050 0.004 0.000 0.852 230 N CB -0.315 38.163 38.487 -0.016 0.000 1.003 230 N HN 0.280 nan 8.380 nan 0.000 0.424 231 D N 0.291 120.692 120.400 0.002 0.000 2.117 231 D HA -0.052 4.374 4.640 -0.356 0.000 0.198 231 D C 2.060 178.371 176.300 0.018 0.000 0.982 231 D CA 0.592 54.591 54.000 -0.001 0.000 0.828 231 D CB -0.507 40.279 40.800 -0.024 0.000 0.967 231 D HN 0.215 nan 8.370 nan 0.000 0.464 232 c N 0.892 119.506 118.600 0.024 0.000 2.413 232 c HA -0.110 4.246 4.570 -0.356 0.000 0.276 232 c C 2.499 176.692 174.090 0.172 0.000 1.248 232 c CA 0.399 56.752 56.329 0.040 0.000 1.742 232 c CB -0.643 41.867 42.510 -0.000 0.000 2.017 232 c HN 0.358 nan 8.230 nan 0.000 0.481 233 K N 1.327 121.870 120.400 0.238 0.000 2.147 233 K HA -0.138 3.968 4.320 -0.356 0.000 0.205 233 K C 2.049 178.706 176.600 0.094 0.000 1.049 233 K CA 1.701 58.138 56.287 0.248 0.000 0.936 233 K CB -0.159 32.469 32.500 0.213 0.000 0.722 233 K HN 0.633 nan 8.250 nan 0.000 0.446 234 S N 0.012 115.746 115.700 0.056 0.000 2.555 234 S HA -0.018 4.238 4.470 -0.356 0.000 0.230 234 S C 1.054 175.649 174.600 -0.010 0.000 0.978 234 S CA 0.578 58.788 58.200 0.017 0.000 0.934 234 S CB 0.036 63.243 63.200 0.011 0.000 0.766 234 S HN 0.259 nan 8.310 nan 0.000 0.533 235 K N 0.721 121.111 120.400 -0.016 0.000 2.413 235 K HA 0.260 4.366 4.320 -0.356 0.000 0.204 235 K C -0.107 176.293 176.600 -0.334 0.000 1.041 235 K CA -0.227 56.019 56.287 -0.067 0.000 1.082 235 K CB 0.520 33.047 32.500 0.044 0.000 0.871 235 K HN 0.431 nan 8.250 nan 0.000 0.535 236 E N 3.547 123.526 120.200 -0.368 0.000 2.558 236 E HA -0.016 4.121 4.350 -0.356 0.000 0.255 236 E C -2.100 174.263 176.600 -0.396 0.000 0.968 236 E CA -1.324 54.730 56.400 -0.577 0.000 0.939 236 E CB 0.515 30.116 29.700 -0.165 0.000 0.921 236 E HN -0.010 nan 8.360 nan 0.000 0.477 237 P HA 0.002 nan 4.420 nan 0.000 0.276 237 P C 0.212 177.461 177.300 -0.085 0.000 1.244 237 P CA -0.261 62.731 63.100 -0.179 0.000 0.801 237 P CB 1.465 33.105 31.700 -0.101 0.000 1.006 238 S N 0.623 116.295 115.700 -0.046 0.000 2.368 238 S HA -0.115 4.142 4.470 -0.356 0.000 0.224 238 S C 1.048 175.644 174.600 -0.006 0.000 1.029 238 S CA 0.392 58.579 58.200 -0.022 0.000 0.988 238 S CB -0.973 62.217 63.200 -0.016 0.000 0.838 238 S HN 0.513 nan 8.310 nan 0.000 0.462 239 N N 2.230 120.930 118.700 -0.000 0.000 2.429 239 N HA 0.285 4.811 4.740 -0.356 0.000 0.271 239 N C 1.025 176.550 175.510 0.025 0.000 1.272 239 N CA 0.574 53.630 53.050 0.009 0.000 0.921 239 N CB 0.944 39.436 38.487 0.008 0.000 1.128 239 N HN 0.383 nan 8.380 nan 0.000 0.481 240 A N 5.100 127.935 122.820 0.025 0.000 1.940 240 A HA -0.180 3.927 4.320 -0.356 0.000 0.219 240 A C 1.993 179.607 177.584 0.050 0.000 1.176 240 A CA 1.362 53.422 52.037 0.039 0.000 0.631 240 A CB -0.263 18.755 19.000 0.029 0.000 0.814 240 A HN 0.783 nan 8.150 nan 0.000 0.446 241 K N -0.894 119.526 120.400 0.033 0.000 2.211 241 K HA -0.174 3.932 4.320 -0.356 0.000 0.204 241 K C 1.825 178.455 176.600 0.051 0.000 1.047 241 K CA 1.611 57.913 56.287 0.025 0.000 0.935 241 K CB -0.051 32.447 32.500 -0.003 0.000 0.728 241 K HN 0.672 nan 8.250 nan 0.000 0.452 242 E N 0.452 120.702 120.200 0.084 0.000 2.474 242 E HA -0.038 4.098 4.350 -0.356 0.000 0.194 242 E C 1.597 178.367 176.600 0.283 0.000 1.041 242 E CA 0.075 56.582 56.400 0.178 0.000 0.874 242 E CB 0.357 30.154 29.700 0.161 0.000 0.914 242 E HN 0.100 nan 8.360 nan 0.000 0.498 243 K N -0.045 120.477 120.400 0.204 0.000 2.026 243 K HA -0.124 3.983 4.320 -0.356 0.000 0.208 243 K C 2.031 178.850 176.600 0.365 0.000 1.048 243 K CA 1.556 57.993 56.287 0.251 0.000 0.929 243 K CB 0.018 32.653 32.500 0.225 0.000 0.713 243 K HN 0.000 nan 8.250 nan 0.000 0.439 244 S N 0.226 116.099 115.700 0.289 0.000 2.356 244 S HA -0.188 4.068 4.470 -0.356 0.000 0.223 244 S C 1.304 176.082 174.600 0.297 0.000 1.032 244 S CA 1.479 59.841 58.200 0.271 0.000 1.005 244 S CB -0.444 62.837 63.200 0.134 0.000 0.867 244 S HN 0.543 nan 8.310 nan 0.000 0.449 245 W N 2.156 123.509 121.300 0.088 0.000 2.338 245 W HA -0.237 4.208 4.660 -0.358 0.000 0.304 245 W C 2.225 178.840 176.519 0.161 0.000 1.212 245 W CA 1.972 59.380 57.345 0.105 0.000 1.264 245 W CB -0.863 28.634 29.460 0.063 0.000 1.142 245 W HN 0.505 nan 8.180 nan 0.000 0.512 246 H N -1.301 117.796 119.070 0.046 0.000 2.289 246 H HA -0.306 4.036 4.556 -0.357 0.000 0.296 246 H C 1.962 177.049 175.328 -0.402 0.000 1.091 246 H CA 2.977 58.841 56.048 -0.307 0.000 1.274 246 H CB -1.088 28.515 29.762 -0.264 0.000 1.364 246 H HN 0.270 nan 8.280 nan 0.000 0.490 247 Y N -1.274 118.922 120.300 -0.173 0.000 2.263 247 Y HA -0.159 4.178 4.550 -0.355 0.000 0.292 247 Y C 2.468 178.195 175.900 -0.289 0.000 1.130 247 Y CA 1.325 59.277 58.100 -0.247 0.000 1.179 247 Y CB -0.815 37.620 38.460 -0.041 0.000 0.998 247 Y HN 0.329 nan 8.280 nan 0.000 0.532 248 Y N 1.332 121.544 120.300 -0.147 0.000 2.114 248 Y HA -0.296 4.041 4.550 -0.356 0.000 0.284 248 Y C 2.575 178.261 175.900 -0.356 0.000 1.143 248 Y CA 2.171 60.139 58.100 -0.220 0.000 1.135 248 Y CB -0.432 37.990 38.460 -0.064 0.000 0.980 248 Y HN 0.030 nan 8.280 nan 0.000 0.499 249 K N -0.498 119.627 120.400 -0.459 0.000 2.032 249 K HA -0.256 3.851 4.320 -0.356 0.000 0.209 249 K C 2.423 178.695 176.600 -0.547 0.000 1.048 249 K CA 1.803 57.746 56.287 -0.573 0.000 0.927 249 K CB -0.915 31.055 32.500 -0.883 0.000 0.712 249 K HN 0.517 nan 8.250 nan 0.000 0.441 250 c N 0.886 119.126 118.600 -0.599 0.000 2.432 250 c HA -0.048 4.308 4.570 -0.356 0.000 0.277 250 c C 2.574 176.399 174.090 -0.441 0.000 1.249 250 c CA 0.695 56.717 56.329 -0.512 0.000 1.725 250 c CB -0.999 41.137 42.510 -0.623 0.000 2.028 250 c HN 0.556 nan 8.230 nan 0.000 0.477 251 L N 0.230 121.122 121.223 -0.552 0.000 2.017 251 L HA -0.132 3.994 4.340 -0.356 0.000 0.208 251 L C 2.586 179.075 176.870 -0.635 0.000 1.073 251 L CA 1.489 55.915 54.840 -0.689 0.000 0.745 251 L CB -0.634 40.697 42.059 -1.213 0.000 0.894 251 L HN 0.212 nan 8.230 nan 0.000 0.432 252 V N -0.388 119.114 119.914 -0.687 0.000 2.490 252 V HA -0.257 3.649 4.120 -0.356 0.000 0.250 252 V C 1.894 177.844 176.094 -0.240 0.000 1.061 252 V CA 1.702 63.762 62.300 -0.400 0.000 1.064 252 V CB -0.486 31.086 31.823 -0.417 0.000 0.670 252 V HN 0.472 nan 8.190 nan 0.000 0.461 253 E N 0.045 120.092 120.200 -0.255 0.000 2.479 253 E HA 0.078 4.214 4.350 -0.356 0.000 0.193 253 E C 1.025 177.539 176.600 -0.143 0.000 1.049 253 E CA 0.209 56.507 56.400 -0.169 0.000 0.870 253 E CB 0.280 29.881 29.700 -0.166 0.000 0.944 253 E HN 0.702 nan 8.360 nan 0.000 0.492 254 S N -0.179 115.423 115.700 -0.164 0.000 2.707 254 S HA 0.123 4.379 4.470 -0.356 0.000 0.276 254 S C 1.344 175.900 174.600 -0.073 0.000 1.179 254 S CA -0.241 57.885 58.200 -0.124 0.000 0.992 254 S CB 1.548 64.657 63.200 -0.151 0.000 1.030 254 S HN 0.074 nan 8.310 nan 0.000 0.554 255 S N -0.376 115.294 115.700 -0.051 0.000 2.547 255 S HA -0.064 4.193 4.470 -0.356 0.000 0.235 255 S C 1.234 175.838 174.600 0.007 0.000 0.980 255 S CA 0.474 58.660 58.200 -0.022 0.000 0.941 255 S CB -1.052 62.137 63.200 -0.019 0.000 0.763 255 S HN 1.438 nan 8.310 nan 0.000 0.532 256 V N -0.675 119.252 119.914 0.022 0.000 3.271 256 V HA 0.354 4.261 4.120 -0.356 0.000 0.327 256 V C 1.708 177.875 176.094 0.122 0.000 1.389 256 V CA -0.121 62.245 62.300 0.110 0.000 1.156 256 V CB -0.646 31.303 31.823 0.210 0.000 1.103 256 V HN 0.521 nan 8.190 nan 0.000 0.453 257 K N 0.187 120.606 120.400 0.032 0.000 2.063 257 K HA -0.202 3.905 4.320 -0.356 0.000 0.208 257 K C 1.350 177.956 176.600 0.008 0.000 1.048 257 K CA 2.199 58.496 56.287 0.016 0.000 0.928 257 K CB -0.470 31.998 32.500 -0.054 0.000 0.713 257 K HN 0.433 nan 8.250 nan 0.000 0.442 258 D N 1.485 121.874 120.400 -0.020 0.000 2.097 258 D HA -0.131 4.295 4.640 -0.356 0.000 0.197 258 D C 1.628 177.871 176.300 -0.095 0.000 0.984 258 D CA 1.262 55.225 54.000 -0.061 0.000 0.826 258 D CB -0.345 40.430 40.800 -0.041 0.000 0.973 258 D HN 0.272 nan 8.370 nan 0.000 0.460 259 D N 0.137 120.484 120.400 -0.087 0.000 2.144 259 D HA -0.141 4.285 4.640 -0.356 0.000 0.199 259 D C 1.820 177.857 176.300 -0.440 0.000 0.984 259 D CA 0.363 54.200 54.000 -0.273 0.000 0.834 259 D CB -0.498 40.157 40.800 -0.243 0.000 0.955 259 D HN 0.176 nan 8.370 nan 0.000 0.465 260 F N 1.957 121.771 119.950 -0.226 0.000 2.102 260 F HA -0.167 4.146 4.527 -0.358 0.000 0.298 260 F C 1.992 177.746 175.800 -0.076 0.000 1.105 260 F CA 1.488 59.460 58.000 -0.047 0.000 1.239 260 F CB -0.070 38.969 39.000 0.065 0.000 0.991 260 F HN -0.191 nan 8.300 nan 0.000 0.474 261 K N 0.050 120.224 120.400 -0.376 0.000 2.103 261 K HA -0.245 3.861 4.320 -0.356 0.000 0.207 261 K C 2.153 178.626 176.600 -0.211 0.000 1.048 261 K CA 1.793 57.757 56.287 -0.540 0.000 0.930 261 K CB -0.389 31.709 32.500 -0.669 0.000 0.716 261 K HN 0.452 nan 8.250 nan 0.000 0.444 262 E N 0.665 120.749 120.200 -0.193 0.000 2.051 262 E HA -0.197 3.940 4.350 -0.356 0.000 0.192 262 E C 1.956 178.482 176.600 -0.122 0.000 0.991 262 E CA 1.109 57.441 56.400 -0.115 0.000 0.799 262 E CB -0.031 29.589 29.700 -0.133 0.000 0.748 262 E HN 0.330 nan 8.360 nan 0.000 0.449 263 A N 0.259 122.936 122.820 -0.238 0.000 1.898 263 A HA -0.152 3.954 4.320 -0.356 0.000 0.216 263 A C 1.966 179.592 177.584 0.070 0.000 1.181 263 A CA 1.073 53.029 52.037 -0.134 0.000 0.620 263 A CB -0.761 18.109 19.000 -0.217 0.000 0.819 263 A HN 0.437 nan 8.150 nan 0.000 0.442 264 F N 1.035 120.869 119.950 -0.192 0.000 2.146 264 F HA -0.104 4.209 4.527 -0.357 0.000 0.298 264 F C 1.830 177.604 175.800 -0.043 0.000 1.096 264 F CA 1.665 59.617 58.000 -0.081 0.000 1.275 264 F CB -0.233 38.603 39.000 -0.273 0.000 1.008 264 F HN 0.231 nan 8.300 nan 0.000 0.480 265 D N -1.106 119.360 120.400 0.109 0.000 2.123 265 D HA -0.246 4.180 4.640 -0.356 0.000 0.196 265 D C 2.067 178.356 176.300 -0.017 0.000 0.992 265 D CA 1.367 55.374 54.000 0.012 0.000 0.833 265 D CB -0.711 40.154 40.800 0.109 0.000 0.954 265 D HN 0.292 nan 8.370 nan 0.000 0.455 266 Y N 1.499 121.733 120.300 -0.110 0.000 2.200 266 Y HA -0.137 4.200 4.550 -0.354 0.000 0.290 266 Y C 2.330 178.099 175.900 -0.217 0.000 1.137 266 Y CA 1.170 59.194 58.100 -0.126 0.000 1.163 266 Y CB -0.272 38.088 38.460 -0.167 0.000 0.988 266 Y HN -0.215 nan 8.280 nan 0.000 0.518 267 R N 1.187 121.565 120.500 -0.204 0.000 2.091 267 R HA -0.187 3.940 4.340 -0.356 0.000 0.238 267 R C 2.269 178.360 176.300 -0.349 0.000 1.136 267 R CA 2.091 58.020 56.100 -0.285 0.000 0.959 267 R CB -0.857 29.366 30.300 -0.128 0.000 0.856 267 R HN 0.552 nan 8.270 nan 0.000 0.437 268 E N -0.569 119.299 120.200 -0.553 0.000 2.070 268 E HA -0.186 3.950 4.350 -0.356 0.000 0.197 268 E C 1.767 178.159 176.600 -0.347 0.000 1.004 268 E CA 1.962 57.901 56.400 -0.769 0.000 0.805 268 E CB -0.022 28.921 29.700 -1.262 0.000 0.744 268 E HN 0.212 nan 8.360 nan 0.000 0.451 269 V N 1.028 120.776 119.914 -0.275 0.000 2.287 269 V HA -0.272 3.634 4.120 -0.356 0.000 0.248 269 V C 2.434 178.363 176.094 -0.276 0.000 1.053 269 V CA 2.251 64.450 62.300 -0.168 0.000 1.027 269 V CB -0.521 31.278 31.823 -0.039 0.000 0.646 269 V HN 0.273 nan 8.190 nan 0.000 0.447 270 R N 0.560 120.717 120.500 -0.572 0.000 2.148 270 R HA -0.077 4.049 4.340 -0.356 0.000 0.223 270 R C 2.480 178.678 176.300 -0.169 0.000 1.088 270 R CA 1.306 56.983 56.100 -0.705 0.000 0.985 270 R CB -0.431 29.269 30.300 -1.001 0.000 0.880 270 R HN 0.686 nan 8.270 nan 0.000 0.451 271 S N 0.559 116.222 115.700 -0.062 0.000 2.474 271 S HA -0.156 4.100 4.470 -0.356 0.000 0.235 271 S C 1.945 176.749 174.600 0.339 0.000 0.997 271 S CA 0.721 59.044 58.200 0.205 0.000 0.949 271 S CB 0.041 63.391 63.200 0.249 0.000 0.766 271 S HN 0.240 nan 8.310 nan 0.000 0.517 272 Q N 0.766 120.676 119.800 0.183 0.000 2.230 272 Q HA 0.170 4.297 4.340 -0.356 0.000 0.202 272 Q C -0.099 176.010 176.000 0.182 0.000 0.963 272 Q CA 0.813 56.714 55.803 0.164 0.000 0.866 272 Q CB 0.119 28.924 28.738 0.112 0.000 0.931 272 Q HN 0.695 nan 8.270 nan 0.000 0.452 273 I N 0.806 121.536 120.570 0.267 0.000 2.503 273 I HA 0.068 4.024 4.170 -0.356 0.000 0.282 273 I C -0.375 175.985 176.117 0.405 0.000 1.059 273 I CA -0.641 60.824 61.300 0.274 0.000 1.081 273 I CB 1.429 39.582 38.000 0.255 0.000 1.210 273 I HN -0.082 nan 8.210 nan 0.000 0.450 274 Y N 3.791 124.180 120.300 0.149 0.000 2.256 274 Y HA -0.135 4.198 4.550 -0.363 0.000 0.288 274 Y C 2.256 178.239 175.900 0.137 0.000 1.155 274 Y CA 1.072 59.259 58.100 0.145 0.000 1.203 274 Y CB -0.326 38.230 38.460 0.160 0.000 0.980 274 Y HN 0.662 nan 8.280 nan 0.000 0.530 275 A N -0.966 122.032 122.820 0.295 0.000 2.359 275 A HA 0.034 4.140 4.320 -0.356 0.000 0.240 275 A C 1.774 179.466 177.584 0.180 0.000 1.306 275 A CA -0.378 51.776 52.037 0.195 0.000 0.898 275 A CB -1.589 17.496 19.000 0.142 0.000 0.956 275 A HN 0.402 nan 8.150 nan 0.000 0.497 276 F N 1.214 121.208 119.950 0.073 0.000 2.063 276 F HA -0.295 4.018 4.527 -0.357 0.000 0.297 276 F C 1.586 177.407 175.800 0.035 0.000 1.099 276 F CA 2.452 60.480 58.000 0.046 0.000 1.220 276 F CB 0.125 39.138 39.000 0.020 0.000 0.972 276 F HN 0.333 nan 8.300 nan 0.000 0.487 277 N N 0.084 118.920 118.700 0.227 0.000 2.235 277 N HA 0.131 4.658 4.740 -0.356 0.000 0.209 277 N C 1.608 177.143 175.510 0.041 0.000 1.122 277 N CA 0.172 53.298 53.050 0.126 0.000 0.845 277 N CB 0.253 38.857 38.487 0.196 0.000 1.004 277 N HN 0.365 nan 8.380 nan 0.000 0.499 278 L N 0.776 122.013 121.223 0.023 0.000 2.049 278 L HA 0.034 4.161 4.340 -0.356 0.000 0.203 278 L C -0.497 176.342 176.870 -0.051 0.000 1.074 278 L CA 1.161 55.998 54.840 -0.005 0.000 0.749 278 L CB -1.646 40.422 42.059 0.015 0.000 0.907 278 L HN -0.029 nan 8.230 nan 0.000 0.439 279 P HA -0.136 nan 4.420 nan 0.000 0.215 279 P C 0.257 177.514 177.300 -0.073 0.000 1.153 279 P CA 1.498 64.554 63.100 -0.074 0.000 0.853 279 P CB 0.187 31.844 31.700 -0.071 0.000 0.788 280 K N -0.957 119.405 120.400 -0.065 0.000 2.557 280 K HA 0.173 4.280 4.320 -0.356 0.000 0.257 280 K C -1.100 175.484 176.600 -0.027 0.000 0.933 280 K CA -0.728 55.530 56.287 -0.048 0.000 0.820 280 K CB 1.292 33.763 32.500 -0.048 0.000 1.330 280 K HN -0.251 nan 8.250 nan 0.000 0.432 281 N N 3.390 122.093 118.700 0.006 0.000 2.452 281 N HA -0.002 4.524 4.740 -0.356 0.000 0.266 281 N C -0.969 174.582 175.510 0.069 0.000 1.209 281 N CA 0.475 53.557 53.050 0.054 0.000 0.929 281 N CB 0.725 39.251 38.487 0.065 0.000 1.063 281 N HN 0.481 nan 8.380 nan 0.000 0.472 282 Q N 1.669 121.538 119.800 0.116 0.000 2.267 282 Q HA 0.353 4.479 4.340 -0.356 0.000 0.255 282 Q C -0.144 175.990 176.000 0.223 0.000 0.923 282 Q CA -0.598 55.283 55.803 0.130 0.000 0.925 282 Q CB 1.178 29.973 28.738 0.094 0.000 1.195 282 Q HN 0.572 nan 8.270 nan 0.000 0.417 283 A N 2.731 125.639 122.820 0.148 0.000 2.462 283 A HA 0.084 4.190 4.320 -0.356 0.000 0.243 283 A C -0.934 176.760 177.584 0.182 0.000 1.076 283 A CA -0.128 51.997 52.037 0.147 0.000 0.773 283 A CB 0.070 19.112 19.000 0.069 0.000 1.010 283 A HN 0.698 nan 8.150 nan 0.000 0.493 284 Y N 2.663 122.975 120.300 0.020 0.000 2.308 284 Y HA 0.471 4.808 4.550 -0.355 0.000 0.329 284 Y C 0.345 176.153 175.900 -0.153 0.000 1.111 284 Y CA 0.003 58.004 58.100 -0.165 0.000 1.179 284 Y CB 1.084 39.332 38.460 -0.352 0.000 1.201 284 Y HN 0.735 nan 8.280 nan 0.000 0.483 285 S N 5.792 120.925 115.700 -0.946 0.000 2.614 285 S HA 0.293 4.550 4.470 -0.356 0.000 0.288 285 S C 0.388 174.352 174.600 -1.060 0.000 1.137 285 S CA -1.012 56.683 58.200 -0.841 0.000 0.992 285 S CB 1.875 64.859 63.200 -0.361 0.000 1.026 285 S HN 0.945 nan 8.310 nan 0.000 0.486 286 K N 2.646 122.502 120.400 -0.906 0.000 2.044 286 K HA -0.041 4.066 4.320 -0.356 0.000 0.210 286 K C -0.791 175.664 176.600 -0.242 0.000 1.049 286 K CA 1.908 57.909 56.287 -0.477 0.000 0.927 286 K CB -0.954 31.441 32.500 -0.176 0.000 0.713 286 K HN 0.583 nan 8.250 nan 0.000 0.443 287 P HA -0.109 nan 4.420 nan 0.000 0.218 287 P C 0.954 178.204 177.300 -0.083 0.000 1.149 287 P CA 1.574 64.612 63.100 -0.104 0.000 0.817 287 P CB -0.002 31.645 31.700 -0.089 0.000 0.785 288 A N 0.003 122.754 122.820 -0.115 0.000 1.930 288 A HA -0.073 4.034 4.320 -0.356 0.000 0.217 288 A C 2.412 179.991 177.584 -0.008 0.000 1.175 288 A CA 1.577 53.580 52.037 -0.056 0.000 0.627 288 A CB -1.480 17.484 19.000 -0.060 0.000 0.815 288 A HN 0.075 nan 8.150 nan 0.000 0.443 289 V N 0.186 120.087 119.914 -0.021 0.000 2.488 289 V HA -0.264 3.642 4.120 -0.356 0.000 0.246 289 V C 2.658 178.783 176.094 0.052 0.000 1.046 289 V CA 1.947 64.288 62.300 0.068 0.000 1.053 289 V CB -0.815 31.094 31.823 0.144 0.000 0.679 289 V HN 0.793 nan 8.190 nan 0.000 0.458 290 Q N 0.332 120.144 119.800 0.020 0.000 2.062 290 Q HA -0.325 3.802 4.340 -0.356 0.000 0.209 290 Q C 2.426 178.442 176.000 0.026 0.000 0.996 290 Q CA 2.711 58.529 55.803 0.024 0.000 0.859 290 Q CB -0.359 28.380 28.738 0.002 0.000 0.920 290 Q HN 0.579 nan 8.270 nan 0.000 0.415 291 S N -0.374 115.335 115.700 0.017 0.000 2.356 291 S HA -0.212 4.045 4.470 -0.356 0.000 0.223 291 S C 1.926 176.544 174.600 0.030 0.000 1.032 291 S CA 1.711 59.923 58.200 0.019 0.000 1.005 291 S CB -0.172 63.035 63.200 0.012 0.000 0.867 291 S HN 0.551 nan 8.310 nan 0.000 0.449 292 Q N -0.005 119.818 119.800 0.040 0.000 2.050 292 Q HA -0.069 4.057 4.340 -0.356 0.000 0.202 292 Q C 2.321 178.342 176.000 0.035 0.000 0.980 292 Q CA 1.781 57.611 55.803 0.046 0.000 0.840 292 Q CB -0.336 28.444 28.738 0.070 0.000 0.898 292 Q HN 0.453 nan 8.270 nan 0.000 0.424 293 V N 0.766 120.700 119.914 0.034 0.000 2.427 293 V HA -0.246 3.661 4.120 -0.356 0.000 0.248 293 V C 2.150 178.262 176.094 0.031 0.000 1.051 293 V CA 1.552 63.865 62.300 0.021 0.000 1.048 293 V CB -0.429 31.412 31.823 0.029 0.000 0.666 293 V HN 0.411 nan 8.190 nan 0.000 0.456 294 M N -0.574 119.048 119.600 0.037 0.000 2.159 294 M HA -0.205 4.062 4.480 -0.356 0.000 0.263 294 M C 2.249 178.567 176.300 0.030 0.000 1.063 294 M CA 1.781 57.103 55.300 0.036 0.000 1.110 294 M CB -0.379 32.241 32.600 0.033 0.000 1.374 294 M HN 0.392 nan 8.290 nan 0.000 0.411 295 E N 0.961 121.178 120.200 0.028 0.000 2.106 295 E HA -0.175 3.961 4.350 -0.356 0.000 0.192 295 E C 1.791 178.407 176.600 0.027 0.000 0.984 295 E CA 1.092 57.508 56.400 0.027 0.000 0.806 295 E CB -0.004 29.712 29.700 0.027 0.000 0.750 295 E HN 0.501 nan 8.360 nan 0.000 0.458 296 I N 1.342 121.928 120.570 0.027 0.000 2.315 296 I HA -0.246 3.711 4.170 -0.356 0.000 0.248 296 I C 1.846 177.981 176.117 0.030 0.000 1.117 296 I CA 0.906 62.223 61.300 0.028 0.000 1.404 296 I CB -0.261 37.750 38.000 0.018 0.000 1.071 296 I HN 0.048 nan 8.210 nan 0.000 0.419 297 D N 1.261 121.679 120.400 0.030 0.000 2.116 297 D HA -0.169 4.257 4.640 -0.356 0.000 0.193 297 D C 2.235 178.551 176.300 0.027 0.000 0.998 297 D CA 1.757 55.776 54.000 0.031 0.000 0.836 297 D CB -0.651 40.171 40.800 0.036 0.000 0.951 297 D HN 0.404 nan 8.370 nan 0.000 0.449 298 G N -0.307 108.509 108.800 0.026 0.000 2.534 298 G HA2 -0.215 3.532 3.960 -0.356 0.000 0.217 298 G HA3 -0.215 3.532 3.960 -0.356 0.000 0.217 298 G C 1.718 176.632 174.900 0.023 0.000 1.128 298 G CA 0.553 45.667 45.100 0.023 0.000 0.784 298 G HN 0.176 nan 8.290 nan 0.000 0.542 299 K N -0.155 120.261 120.400 0.026 0.000 2.099 299 K HA 0.103 4.209 4.320 -0.356 0.000 0.203 299 K C 2.602 179.219 176.600 0.029 0.000 1.047 299 K CA 0.641 56.944 56.287 0.027 0.000 0.963 299 K CB -0.039 32.479 32.500 0.030 0.000 0.759 299 K HN 0.039 nan 8.250 nan 0.000 0.451 300 Q N -0.841 118.978 119.800 0.032 0.000 2.187 300 Q HA -0.013 4.114 4.340 -0.356 0.000 0.199 300 Q C 0.396 176.409 176.000 0.020 0.000 0.957 300 Q CA 0.701 56.523 55.803 0.032 0.000 0.857 300 Q CB -0.059 28.702 28.738 0.040 0.000 0.929 300 Q HN 0.265 nan 8.270 nan 0.000 0.453 301 c N 3.804 122.414 118.600 0.017 0.000 2.621 301 c HA 0.453 4.809 4.570 -0.356 0.000 0.272 301 c C -2.133 171.967 174.090 0.015 0.000 1.119 301 c CA -2.051 54.285 56.329 0.012 0.000 1.593 301 c CB -0.449 42.065 42.510 0.007 0.000 1.749 301 c HN 0.195 nan 8.230 nan 0.000 0.420 302 P HA 0.000 nan 4.420 nan 0.000 0.216 302 P CA 0.000 63.109 63.100 0.016 0.000 0.800 302 P CB 0.000 31.710 31.700 0.016 0.000 0.726