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 3ofs_1_A DATA FIRST_RESID 46 DATA SEQUENCE WRQTWSGPGT TKRFPETVLA RcVKYTEIHP EMRHVDcQSV WDAFKGAFIS DATA SEQUENCE KHPcDITEED YQPLMKLGTQ TVPcNKILLW SRIKDLAHQF TQVQRDMFTL DATA SEQUENCE ADTLLGYLAD DLTWcGEFDT SKINYQScPD WRKDcSNNPV SVFWKTVSRR DATA SEQUENCE FAEAAcDVVH VMLDGSRSKI FDKDSTFGSV EVHNLQPEKV QTLEAWVIHG DATA SEQUENCE XXEDSRDLcQ DPTIKELESI ISKRNIQFSc KNIYRP 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 46 W HA 0.000 nan 4.660 nan 0.000 0.303 46 W C 0.000 176.567 176.519 0.080 0.000 1.175 46 W CA 0.000 57.391 57.345 0.077 0.000 1.226 46 W CB 0.000 29.480 29.460 0.034 0.000 1.126 47 R N 2.469 123.112 120.500 0.238 0.000 2.500 47 R HA 0.656 4.997 4.340 0.002 0.000 0.277 47 R C -0.002 176.299 176.300 0.001 0.000 1.026 47 R CA -0.360 55.815 56.100 0.125 0.000 1.058 47 R CB 1.466 31.820 30.300 0.090 0.000 1.078 47 R HN 0.658 nan 8.270 nan 0.000 0.509 48 Q N 1.152 120.829 119.800 -0.205 0.000 2.387 48 Q HA 0.358 4.699 4.340 0.002 0.000 0.273 48 Q C -1.221 174.405 176.000 -0.623 0.000 1.089 48 Q CA -0.950 54.601 55.803 -0.419 0.000 0.824 48 Q CB 2.003 30.389 28.738 -0.587 0.000 1.367 48 Q HN 0.435 nan 8.270 nan 0.000 0.443 49 T N 2.171 116.464 114.554 -0.435 0.000 2.884 49 T HA 0.215 4.566 4.350 0.002 0.000 0.298 49 T C -0.887 173.550 174.700 -0.438 0.000 0.998 49 T CA -0.100 61.805 62.100 -0.324 0.000 1.124 49 T CB 0.123 68.910 68.868 -0.135 0.000 0.931 49 T HN 0.443 nan 8.240 nan 0.000 0.531 50 W N 0.721 122.022 121.300 0.003 0.000 2.481 50 W HA 0.429 5.090 4.660 0.001 0.000 0.369 50 W C 1.476 177.989 176.519 -0.009 0.000 1.235 50 W CA -0.853 56.487 57.345 -0.007 0.000 1.344 50 W CB 0.752 30.200 29.460 -0.020 0.000 1.360 50 W HN 0.466 nan 8.180 nan 0.000 0.658 51 S N -0.156 115.707 115.700 0.272 0.000 2.503 51 S HA 0.180 4.651 4.470 0.002 0.000 0.217 51 S C 0.539 175.195 174.600 0.094 0.000 0.999 51 S CA 0.081 58.359 58.200 0.129 0.000 0.914 51 S CB -0.091 63.161 63.200 0.087 0.000 0.782 51 S HN 0.524 nan 8.310 nan 0.000 0.520 52 G N 2.136 110.998 108.800 0.104 0.000 2.461 52 G HA2 0.559 4.520 3.960 0.002 0.000 0.329 52 G HA3 0.559 4.520 3.960 0.002 0.000 0.329 52 G C -3.095 171.837 174.900 0.053 0.000 1.170 52 G CA -1.747 43.384 45.100 0.051 0.000 0.935 52 G HN 0.010 nan 8.290 nan 0.000 0.492 53 P HA 0.162 nan 4.420 nan 0.000 0.267 53 P C 0.763 178.077 177.300 0.024 0.000 1.200 53 P CA 0.036 63.157 63.100 0.035 0.000 0.772 53 P CB 0.616 32.332 31.700 0.027 0.000 0.855 54 G N 1.210 110.041 108.800 0.052 0.000 2.588 54 G HA2 0.234 4.195 3.960 0.002 0.000 0.278 54 G HA3 0.234 4.195 3.960 0.002 0.000 0.278 54 G C -0.484 174.423 174.900 0.012 0.000 1.307 54 G CA -0.363 44.764 45.100 0.045 0.000 1.016 54 G HN 0.417 nan 8.290 nan 0.000 0.503 55 T N 1.065 115.592 114.554 -0.044 0.000 2.928 55 T HA 0.234 4.586 4.350 0.002 0.000 0.305 55 T C 0.807 175.583 174.700 0.127 0.000 1.035 55 T CA 0.284 62.312 62.100 -0.120 0.000 1.145 55 T CB 0.278 68.890 68.868 -0.426 0.000 0.963 55 T HN 0.489 nan 8.240 nan 0.000 0.545 56 T N 5.212 119.831 114.554 0.109 0.000 2.933 56 T HA 0.023 4.374 4.350 0.002 0.000 0.306 56 T C 0.778 175.681 174.700 0.338 0.000 1.045 56 T CA 0.008 62.236 62.100 0.213 0.000 1.143 56 T CB 0.153 69.166 68.868 0.241 0.000 1.003 56 T HN 0.407 nan 8.240 nan 0.000 0.540 57 K N 2.951 123.490 120.400 0.231 0.000 2.485 57 K HA 0.060 4.381 4.320 0.002 0.000 0.277 57 K C 0.746 177.434 176.600 0.146 0.000 0.990 57 K CA 0.016 56.386 56.287 0.139 0.000 0.994 57 K CB 0.235 32.753 32.500 0.031 0.000 0.906 57 K HN 0.562 nan 8.250 nan 0.000 0.488 58 R N 0.873 121.429 120.500 0.094 0.000 3.651 58 R HA -0.244 4.098 4.340 0.002 0.000 0.292 58 R C 0.704 177.068 176.300 0.105 0.000 1.161 58 R CA 0.541 56.678 56.100 0.062 0.000 0.787 58 R CB -2.372 27.927 30.300 -0.002 0.000 1.249 58 R HN 0.672 nan 8.270 nan 0.000 0.476 59 F N 1.979 121.990 119.950 0.101 0.000 2.095 59 F HA -0.074 4.455 4.527 0.003 0.000 0.298 59 F C -0.629 175.037 175.800 -0.224 0.000 1.104 59 F CA 1.671 59.674 58.000 0.006 0.000 1.232 59 F CB -0.683 38.380 39.000 0.105 0.000 0.987 59 F HN -0.002 nan 8.300 nan 0.000 0.475 60 P HA -0.162 nan 4.420 nan 0.000 0.215 60 P C 1.270 178.032 177.300 -0.897 0.000 1.157 60 P CA 2.171 64.636 63.100 -1.058 0.000 0.863 60 P CB -0.058 31.318 31.700 -0.541 0.000 0.787 61 E N -1.157 118.765 120.200 -0.464 0.000 2.110 61 E HA -0.122 4.229 4.350 0.002 0.000 0.193 61 E C 1.950 178.367 176.600 -0.306 0.000 0.988 61 E CA 1.554 57.752 56.400 -0.337 0.000 0.804 61 E CB -1.114 28.474 29.700 -0.187 0.000 0.745 61 E HN 0.213 nan 8.360 nan 0.000 0.458 62 T N 0.122 114.498 114.554 -0.297 0.000 2.777 62 T HA -0.105 4.246 4.350 0.002 0.000 0.266 62 T C 1.991 176.518 174.700 -0.288 0.000 1.040 62 T CA 1.029 62.992 62.100 -0.229 0.000 1.141 62 T CB -0.181 68.593 68.868 -0.156 0.000 0.868 62 T HN -0.024 nan 8.240 nan 0.000 0.444 63 V N 1.389 120.997 119.914 -0.509 0.000 2.270 63 V HA -0.086 4.036 4.120 0.002 0.000 0.245 63 V C 2.493 178.429 176.094 -0.264 0.000 1.043 63 V CA 1.393 63.426 62.300 -0.445 0.000 1.014 63 V CB -0.649 30.739 31.823 -0.725 0.000 0.645 63 V HN 0.409 nan 8.190 nan 0.000 0.447 64 L N 0.131 121.124 121.223 -0.384 0.000 2.013 64 L HA -0.226 4.116 4.340 0.002 0.000 0.212 64 L C 2.711 179.514 176.870 -0.112 0.000 1.073 64 L CA 1.885 56.584 54.840 -0.234 0.000 0.753 64 L CB -0.777 41.086 42.059 -0.326 0.000 0.890 64 L HN 0.379 nan 8.230 nan 0.000 0.432 65 A N -0.263 122.485 122.820 -0.120 0.000 1.930 65 A HA -0.193 4.128 4.320 0.002 0.000 0.217 65 A C 2.357 179.967 177.584 0.044 0.000 1.175 65 A CA 1.430 53.443 52.037 -0.041 0.000 0.627 65 A CB -0.444 18.524 19.000 -0.052 0.000 0.815 65 A HN 0.321 nan 8.150 nan 0.000 0.443 66 R N -1.308 119.230 120.500 0.064 0.000 2.081 66 R HA -0.142 4.199 4.340 0.002 0.000 0.235 66 R C 2.368 178.843 176.300 0.291 0.000 1.131 66 R CA 1.412 57.667 56.100 0.259 0.000 0.960 66 R CB -0.866 29.544 30.300 0.183 0.000 0.856 66 R HN 0.652 nan 8.270 nan 0.000 0.436 67 c N 0.335 119.026 118.600 0.151 0.000 2.429 67 c HA -0.072 4.499 4.570 0.002 0.000 0.277 67 c C 2.600 176.764 174.090 0.123 0.000 1.262 67 c CA 0.701 57.109 56.329 0.131 0.000 1.733 67 c CB -0.721 41.836 42.510 0.079 0.000 2.010 67 c HN 0.296 nan 8.230 nan 0.000 0.483 68 V N 0.917 120.877 119.914 0.078 0.000 2.343 68 V HA -0.217 3.905 4.120 0.002 0.000 0.247 68 V C 2.597 178.725 176.094 0.057 0.000 1.051 68 V CA 2.406 64.738 62.300 0.053 0.000 1.036 68 V CB -0.781 31.056 31.823 0.023 0.000 0.654 68 V HN 0.609 nan 8.190 nan 0.000 0.451 69 K N -1.045 119.404 120.400 0.082 0.000 2.057 69 K HA -0.231 4.090 4.320 0.002 0.000 0.207 69 K C 2.221 178.815 176.600 -0.010 0.000 1.049 69 K CA 1.855 58.175 56.287 0.056 0.000 0.931 69 K CB -0.306 32.272 32.500 0.130 0.000 0.714 69 K HN 0.537 nan 8.250 nan 0.000 0.440 70 Y N 1.314 121.550 120.300 -0.107 0.000 2.163 70 Y HA -0.215 4.336 4.550 0.003 0.000 0.288 70 Y C 2.374 178.260 175.900 -0.024 0.000 1.136 70 Y CA 2.279 60.279 58.100 -0.167 0.000 1.147 70 Y CB -0.324 38.012 38.460 -0.207 0.000 0.987 70 Y HN 0.251 nan 8.280 nan 0.000 0.509 71 T N -2.581 112.070 114.554 0.162 0.000 2.995 71 T HA -0.116 4.236 4.350 0.002 0.000 0.269 71 T C 1.497 176.193 174.700 -0.007 0.000 1.091 71 T CA 1.420 63.576 62.100 0.092 0.000 1.128 71 T CB -0.297 68.617 68.868 0.076 0.000 0.891 71 T HN 0.451 nan 8.240 nan 0.000 0.492 72 E N 0.877 121.053 120.200 -0.041 0.000 2.046 72 E HA 0.052 4.403 4.350 0.002 0.000 0.190 72 E C 2.110 178.625 176.600 -0.141 0.000 0.982 72 E CA 1.088 57.446 56.400 -0.069 0.000 0.800 72 E CB -0.216 29.451 29.700 -0.055 0.000 0.756 72 E HN 0.521 nan 8.360 nan 0.000 0.449 73 I N 0.087 120.502 120.570 -0.259 0.000 2.252 73 I HA -0.178 3.993 4.170 0.002 0.000 0.245 73 I C 0.448 176.261 176.117 -0.508 0.000 1.102 73 I CA 0.916 61.959 61.300 -0.428 0.000 1.385 73 I CB -0.112 37.506 38.000 -0.636 0.000 1.064 73 I HN 0.052 nan 8.210 nan 0.000 0.414 74 H N 1.724 120.621 119.070 -0.289 0.000 2.685 74 H HA 0.146 4.704 4.556 0.002 0.000 0.286 74 H C -1.613 173.660 175.328 -0.091 0.000 1.102 74 H CA -1.790 54.128 56.048 -0.216 0.000 1.254 74 H CB 0.590 30.139 29.762 -0.355 0.000 1.397 74 H HN 0.025 nan 8.280 nan 0.000 0.473 75 P HA -0.180 nan 4.420 nan 0.000 0.219 75 P C 0.807 178.151 177.300 0.073 0.000 1.150 75 P CA 0.934 64.057 63.100 0.038 0.000 0.814 75 P CB 0.381 32.096 31.700 0.025 0.000 0.787 76 E N -0.610 119.651 120.200 0.102 0.000 2.444 76 E HA -0.143 4.208 4.350 0.002 0.000 0.204 76 E C 1.145 177.837 176.600 0.153 0.000 1.049 76 E CA 0.898 57.378 56.400 0.133 0.000 0.872 76 E CB -0.651 29.129 29.700 0.134 0.000 0.791 76 E HN 0.189 nan 8.360 nan 0.000 0.548 77 M N 0.124 119.766 119.600 0.070 0.000 2.596 77 M HA 0.278 4.759 4.480 0.002 0.000 0.364 77 M C 0.731 176.921 176.300 -0.183 0.000 1.158 77 M CA -0.118 55.116 55.300 -0.109 0.000 0.940 77 M CB 0.779 33.409 32.600 0.049 0.000 1.388 77 M HN -0.045 nan 8.290 nan 0.000 0.522 78 R N 0.609 121.078 120.500 -0.052 0.000 2.189 78 R HA -0.054 4.287 4.340 0.002 0.000 0.223 78 R C 2.170 178.461 176.300 -0.015 0.000 1.092 78 R CA 1.229 57.320 56.100 -0.015 0.000 0.989 78 R CB -0.629 29.694 30.300 0.037 0.000 0.876 78 R HN 0.530 nan 8.270 nan 0.000 0.457 79 H N -1.813 117.289 119.070 0.053 0.000 2.561 79 H HA 0.051 4.608 4.556 0.002 0.000 0.278 79 H C -0.240 175.118 175.328 0.050 0.000 1.014 79 H CA 0.271 56.346 56.048 0.046 0.000 1.211 79 H CB -0.202 29.585 29.762 0.041 0.000 1.365 79 H HN -0.113 nan 8.280 nan 0.000 0.594 80 V N 2.770 122.535 119.914 -0.249 0.000 2.432 80 V HA 0.030 4.151 4.120 0.002 0.000 0.275 80 V C 0.106 176.194 176.094 -0.011 0.000 1.043 80 V CA -0.563 61.676 62.300 -0.101 0.000 0.925 80 V CB 1.541 33.278 31.823 -0.144 0.000 0.985 80 V HN 0.265 nan 8.190 nan 0.000 0.466 81 D N 3.379 123.798 120.400 0.033 0.000 2.274 81 D HA 0.184 4.826 4.640 0.002 0.000 0.239 81 D C 0.832 177.167 176.300 0.059 0.000 1.104 81 D CA -0.308 53.718 54.000 0.044 0.000 0.840 81 D CB 1.668 42.499 40.800 0.052 0.000 1.100 81 D HN 0.567 nan 8.370 nan 0.000 0.477 82 c N 2.856 121.491 118.600 0.059 0.000 2.432 82 c HA -0.108 4.463 4.570 0.002 0.000 0.280 82 c C 2.366 176.530 174.090 0.123 0.000 1.353 82 c CA 0.343 56.720 56.329 0.080 0.000 1.766 82 c CB -0.621 41.923 42.510 0.056 0.000 1.924 82 c HN 0.688 nan 8.230 nan 0.000 0.509 83 Q N 1.474 121.339 119.800 0.109 0.000 2.124 83 Q HA -0.125 4.217 4.340 0.002 0.000 0.202 83 Q C 2.243 178.338 176.000 0.157 0.000 0.977 83 Q CA 2.112 58.006 55.803 0.152 0.000 0.850 83 Q CB -0.350 28.451 28.738 0.105 0.000 0.901 83 Q HN 0.611 nan 8.270 nan 0.000 0.429 84 S N -1.035 114.729 115.700 0.106 0.000 2.383 84 S HA -0.077 4.395 4.470 0.002 0.000 0.227 84 S C 1.877 176.532 174.600 0.091 0.000 1.026 84 S CA 1.029 59.277 58.200 0.079 0.000 0.981 84 S CB -0.220 63.018 63.200 0.062 0.000 0.818 84 S HN 0.242 nan 8.310 nan 0.000 0.472 85 V N 1.169 121.158 119.914 0.126 0.000 2.358 85 V HA -0.155 3.966 4.120 0.002 0.000 0.246 85 V C 1.905 178.141 176.094 0.236 0.000 1.047 85 V CA 1.456 63.843 62.300 0.145 0.000 1.035 85 V CB -0.587 31.317 31.823 0.134 0.000 0.658 85 V HN 0.735 nan 8.190 nan 0.000 0.452 86 W N 1.142 122.479 121.300 0.062 0.000 2.381 86 W HA -0.183 4.478 4.660 0.002 0.000 0.301 86 W C 2.024 178.582 176.519 0.064 0.000 1.205 86 W CA 1.653 59.030 57.345 0.054 0.000 1.285 86 W CB -0.142 29.303 29.460 -0.024 0.000 1.133 86 W HN 0.347 nan 8.180 nan 0.000 0.521 87 D N 0.896 121.209 120.400 -0.145 0.000 2.104 87 D HA -0.185 4.456 4.640 0.002 0.000 0.194 87 D C 2.381 178.552 176.300 -0.215 0.000 0.994 87 D CA 2.315 56.159 54.000 -0.260 0.000 0.830 87 D CB -0.887 39.856 40.800 -0.095 0.000 0.959 87 D HN 0.187 nan 8.370 nan 0.000 0.452 88 A N 0.006 122.781 122.820 -0.074 0.000 1.898 88 A HA -0.128 4.194 4.320 0.002 0.000 0.216 88 A C 2.199 179.788 177.584 0.008 0.000 1.181 88 A CA 0.834 52.850 52.037 -0.035 0.000 0.620 88 A CB -1.066 17.940 19.000 0.010 0.000 0.819 88 A HN 0.286 nan 8.150 nan 0.000 0.442 89 F N 0.173 120.055 119.950 -0.115 0.000 2.095 89 F HA -0.236 4.293 4.527 0.002 0.000 0.298 89 F C 2.428 178.146 175.800 -0.138 0.000 1.104 89 F CA 1.920 59.900 58.000 -0.035 0.000 1.232 89 F CB -0.008 38.985 39.000 -0.013 0.000 0.987 89 F HN 0.154 nan 8.300 nan 0.000 0.475 90 K N -0.034 120.176 120.400 -0.316 0.000 2.032 90 K HA -0.158 4.164 4.320 0.002 0.000 0.209 90 K C 2.151 178.408 176.600 -0.572 0.000 1.048 90 K CA 1.359 57.205 56.287 -0.735 0.000 0.927 90 K CB -0.791 31.134 32.500 -0.959 0.000 0.712 90 K HN 0.383 nan 8.250 nan 0.000 0.441 91 G N 0.019 108.616 108.800 -0.338 0.000 2.498 91 G HA2 -0.236 3.726 3.960 0.002 0.000 0.219 91 G HA3 -0.236 3.726 3.960 0.002 0.000 0.219 91 G C 1.412 176.194 174.900 -0.198 0.000 1.119 91 G CA 0.881 45.833 45.100 -0.246 0.000 0.766 91 G HN 0.395 nan 8.290 nan 0.000 0.552 92 A N 0.533 123.259 122.820 -0.156 0.000 1.969 92 A HA 0.208 4.529 4.320 0.002 0.000 0.218 92 A C 1.958 179.488 177.584 -0.090 0.000 1.169 92 A CA 1.649 53.541 52.037 -0.241 0.000 0.635 92 A CB -0.299 18.352 19.000 -0.581 0.000 0.810 92 A HN 0.866 nan 8.150 nan 0.000 0.445 93 F N -3.335 116.567 119.950 -0.080 0.000 2.856 93 F HA 0.488 5.016 4.527 0.003 0.000 0.338 93 F C 0.115 175.922 175.800 0.012 0.000 1.005 93 F CA -1.151 56.860 58.000 0.019 0.000 1.155 93 F CB 0.228 39.348 39.000 0.200 0.000 1.010 93 F HN -0.183 nan 8.300 nan 0.000 0.587 94 I N 2.553 122.695 120.570 -0.712 0.000 2.692 94 I HA 0.027 4.198 4.170 0.002 0.000 0.284 94 I C 1.180 177.170 176.117 -0.212 0.000 1.159 94 I CA 0.464 61.481 61.300 -0.472 0.000 1.423 94 I CB 0.288 37.954 38.000 -0.556 0.000 1.380 94 I HN 0.479 nan 8.210 nan 0.000 0.580 95 S N 3.050 118.672 115.700 -0.130 0.000 3.587 95 S HA -0.203 4.269 4.470 0.002 0.000 0.337 95 S C 0.127 174.678 174.600 -0.082 0.000 1.119 95 S CA 0.909 59.031 58.200 -0.131 0.000 0.976 95 S CB -1.005 62.085 63.200 -0.183 0.000 0.922 95 S HN 0.661 nan 8.310 nan 0.000 0.503 96 K N 0.568 121.005 120.400 0.061 0.000 2.426 96 K HA 0.372 4.693 4.320 0.002 0.000 0.251 96 K C -0.261 176.531 176.600 0.319 0.000 0.941 96 K CA -0.899 55.516 56.287 0.214 0.000 0.808 96 K CB 1.169 33.759 32.500 0.149 0.000 1.265 96 K HN 0.288 nan 8.250 nan 0.000 0.432 97 H N 4.469 123.753 119.070 0.357 0.000 2.929 97 H HA 0.049 4.606 4.556 0.002 0.000 0.317 97 H C -1.841 173.583 175.328 0.161 0.000 1.031 97 H CA -1.120 55.096 56.048 0.280 0.000 1.466 97 H CB 1.148 31.026 29.762 0.194 0.000 1.482 97 H HN 0.316 nan 8.280 nan 0.000 0.561 98 P HA 0.031 nan 4.420 nan 0.000 0.253 98 P C 0.386 177.569 177.300 -0.194 0.000 1.281 98 P CA 0.303 63.285 63.100 -0.196 0.000 0.792 98 P CB -0.277 31.180 31.700 -0.404 0.000 1.193 99 c N -1.015 117.636 118.600 0.086 0.000 3.104 99 c HA 0.267 4.838 4.570 0.002 0.000 0.284 99 c C 0.966 175.161 174.090 0.175 0.000 1.326 99 c CA -0.054 56.354 56.329 0.133 0.000 1.725 99 c CB -0.693 41.956 42.510 0.232 0.000 2.156 99 c HN 0.152 nan 8.230 nan 0.000 0.638 100 D N 0.719 121.245 120.400 0.210 0.000 2.538 100 D HA 0.218 4.860 4.640 0.002 0.000 0.231 100 D C 0.272 176.647 176.300 0.124 0.000 1.229 100 D CA 0.034 54.120 54.000 0.144 0.000 0.828 100 D CB 0.204 41.091 40.800 0.146 0.000 1.035 100 D HN 0.214 nan 8.370 nan 0.000 0.495 101 I N 1.856 122.498 120.570 0.121 0.000 2.588 101 I HA 0.117 4.288 4.170 0.002 0.000 0.283 101 I C 1.272 177.462 176.117 0.121 0.000 1.119 101 I CA -0.017 61.358 61.300 0.126 0.000 1.419 101 I CB 0.401 38.498 38.000 0.163 0.000 1.394 101 I HN -0.073 nan 8.210 nan 0.000 0.562 102 T N 1.397 116.017 114.554 0.111 0.000 2.932 102 T HA 0.415 4.767 4.350 0.002 0.000 0.289 102 T C 0.803 175.595 174.700 0.153 0.000 1.039 102 T CA -0.742 61.422 62.100 0.107 0.000 1.024 102 T CB 1.973 70.883 68.868 0.069 0.000 1.090 102 T HN 0.577 nan 8.240 nan 0.000 0.496 103 E N 0.133 120.414 120.200 0.135 0.000 2.153 103 E HA -0.175 4.176 4.350 0.002 0.000 0.194 103 E C 1.673 178.355 176.600 0.135 0.000 0.988 103 E CA 1.095 57.587 56.400 0.153 0.000 0.811 103 E CB -0.027 29.717 29.700 0.074 0.000 0.746 103 E HN 0.793 nan 8.360 nan 0.000 0.466 104 E N 1.470 121.719 120.200 0.082 0.000 2.118 104 E HA -0.203 4.148 4.350 0.002 0.000 0.195 104 E C 1.435 178.058 176.600 0.038 0.000 0.992 104 E CA 1.269 57.701 56.400 0.053 0.000 0.804 104 E CB -0.089 29.632 29.700 0.035 0.000 0.741 104 E HN 0.161 nan 8.360 nan 0.000 0.458 105 D N -0.799 119.613 120.400 0.020 0.000 2.182 105 D HA -0.188 4.454 4.640 0.002 0.000 0.201 105 D C 1.037 177.245 176.300 -0.153 0.000 0.986 105 D CA 1.030 54.981 54.000 -0.082 0.000 0.847 105 D CB -0.181 40.534 40.800 -0.141 0.000 0.942 105 D HN 0.417 nan 8.370 nan 0.000 0.467 106 Y N 0.576 120.911 120.300 0.058 0.000 2.466 106 Y HA 0.030 4.581 4.550 0.002 0.000 0.272 106 Y C 2.237 178.133 175.900 -0.008 0.000 1.169 106 Y CA -0.124 57.998 58.100 0.037 0.000 1.285 106 Y CB 0.392 38.872 38.460 0.032 0.000 1.078 106 Y HN -0.182 nan 8.280 nan 0.000 0.523 107 Q N 0.264 120.124 119.800 0.099 0.000 2.084 107 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 107 Q C -0.595 175.428 176.000 0.037 0.000 0.978 107 Q CA 1.368 57.204 55.803 0.055 0.000 0.844 107 Q CB -1.612 27.146 28.738 0.034 0.000 0.898 107 Q HN 0.386 nan 8.270 nan 0.000 0.426 108 P HA -0.139 nan 4.420 nan 0.000 0.216 108 P C 1.565 178.880 177.300 0.025 0.000 1.150 108 P CA 0.825 63.935 63.100 0.015 0.000 0.837 108 P CB -0.099 31.599 31.700 -0.004 0.000 0.786 109 L N -1.755 119.491 121.223 0.039 0.000 2.093 109 L HA -0.090 4.251 4.340 0.002 0.000 0.208 109 L C 2.104 178.981 176.870 0.012 0.000 1.085 109 L CA 1.936 56.793 54.840 0.028 0.000 0.755 109 L CB -1.068 41.010 42.059 0.031 0.000 0.904 109 L HN -0.133 nan 8.230 nan 0.000 0.435 110 M N -0.488 119.123 119.600 0.018 0.000 2.159 110 M HA -0.236 4.245 4.480 0.002 0.000 0.263 110 M C 2.315 178.621 176.300 0.009 0.000 1.063 110 M CA 1.617 56.911 55.300 -0.010 0.000 1.110 110 M CB -1.092 31.501 32.600 -0.012 0.000 1.374 110 M HN 0.305 nan 8.290 nan 0.000 0.411 111 K N 0.429 120.841 120.400 0.020 0.000 2.057 111 K HA -0.064 4.258 4.320 0.002 0.000 0.206 111 K C 1.968 178.594 176.600 0.044 0.000 1.050 111 K CA 0.909 57.213 56.287 0.028 0.000 0.935 111 K CB 0.031 32.545 32.500 0.024 0.000 0.715 111 K HN 0.261 nan 8.250 nan 0.000 0.439 112 L N -0.631 120.619 121.223 0.044 0.000 2.156 112 L HA -0.003 4.338 4.340 0.002 0.000 0.208 112 L C 2.089 178.999 176.870 0.067 0.000 1.095 112 L CA 1.014 55.893 54.840 0.064 0.000 0.770 112 L CB -0.210 41.881 42.059 0.054 0.000 0.914 112 L HN 0.301 nan 8.230 nan 0.000 0.439 113 G N -0.819 108.003 108.800 0.035 0.000 3.262 113 G HA2 0.009 3.971 3.960 0.002 0.000 0.228 113 G HA3 0.009 3.971 3.960 0.002 0.000 0.228 113 G C 0.469 175.391 174.900 0.037 0.000 1.197 113 G CA -0.161 44.949 45.100 0.016 0.000 0.819 113 G HN 0.093 nan 8.290 nan 0.000 0.531 114 T N 0.654 115.247 114.554 0.066 0.000 2.916 114 T HA 0.349 4.701 4.350 0.002 0.000 0.303 114 T C -0.181 174.587 174.700 0.113 0.000 1.025 114 T CA 0.495 62.640 62.100 0.074 0.000 1.142 114 T CB 1.130 70.035 68.868 0.060 0.000 0.947 114 T HN 0.386 nan 8.240 nan 0.000 0.544 115 Q N 2.200 122.062 119.800 0.104 0.000 2.313 115 Q HA 0.313 4.655 4.340 0.002 0.000 0.255 115 Q C -0.368 175.687 176.000 0.093 0.000 0.944 115 Q CA -0.733 55.145 55.803 0.125 0.000 0.881 115 Q CB 1.380 30.201 28.738 0.139 0.000 1.375 115 Q HN 0.814 nan 8.270 nan 0.000 0.422 116 T N -0.176 114.418 114.554 0.066 0.000 2.932 116 T HA 0.466 4.817 4.350 0.002 0.000 0.312 116 T C 0.368 175.050 174.700 -0.031 0.000 1.071 116 T CA 0.001 62.110 62.100 0.015 0.000 1.128 116 T CB 0.772 69.640 68.868 0.001 0.000 0.984 116 T HN 0.545 nan 8.240 nan 0.000 0.549 117 V N -0.785 119.059 119.914 -0.117 0.000 3.040 117 V HA 0.756 4.877 4.120 0.002 0.000 0.312 117 V C -2.739 173.140 176.094 -0.357 0.000 1.115 117 V CA -2.661 59.421 62.300 -0.364 0.000 0.998 117 V CB 1.579 33.178 31.823 -0.374 0.000 1.042 117 V HN 0.844 nan 8.190 nan 0.000 0.433 118 P HA 0.173 nan 4.420 nan 0.000 0.263 118 P C 1.157 178.334 177.300 -0.206 0.000 1.601 118 P CA -0.001 62.941 63.100 -0.263 0.000 1.161 118 P CB 0.073 31.656 31.700 -0.195 0.000 1.730 119 c N 1.596 120.100 118.600 -0.160 0.000 2.409 119 c HA -0.100 4.471 4.570 0.002 0.000 0.284 119 c C 1.788 175.822 174.090 -0.093 0.000 1.354 119 c CA 0.686 56.931 56.329 -0.140 0.000 1.787 119 c CB -1.697 40.743 42.510 -0.117 0.000 1.900 119 c HN 0.474 nan 8.230 nan 0.000 0.520 120 N N 0.155 118.823 118.700 -0.053 0.000 2.383 120 N HA 0.008 4.750 4.740 0.002 0.000 0.192 120 N C 0.644 176.181 175.510 0.045 0.000 1.141 120 N CA 0.411 53.454 53.050 -0.012 0.000 0.851 120 N CB -0.359 38.128 38.487 -0.001 0.000 0.976 120 N HN 0.544 nan 8.380 nan 0.000 0.465 121 K N 0.711 121.144 120.400 0.056 0.000 2.706 121 K HA 0.269 4.590 4.320 0.002 0.000 0.203 121 K C -0.245 176.474 176.600 0.199 0.000 1.102 121 K CA -0.461 55.911 56.287 0.141 0.000 1.058 121 K CB 0.968 33.553 32.500 0.141 0.000 0.779 121 K HN 0.087 nan 8.250 nan 0.000 0.483 122 I N 2.063 122.711 120.570 0.130 0.000 2.496 122 I HA 0.084 4.255 4.170 0.002 0.000 0.285 122 I C 0.218 176.438 176.117 0.173 0.000 1.080 122 I CA -0.751 60.642 61.300 0.156 0.000 1.404 122 I CB 0.386 38.318 38.000 -0.112 0.000 1.403 122 I HN -0.034 nan 8.210 nan 0.000 0.539 123 L N 8.374 129.750 121.223 0.255 0.000 2.294 123 L HA 0.461 4.803 4.340 0.002 0.000 0.283 123 L C -0.441 176.570 176.870 0.234 0.000 1.015 123 L CA -0.077 54.867 54.840 0.173 0.000 0.831 123 L CB 0.684 42.862 42.059 0.198 0.000 1.217 123 L HN 0.382 nan 8.230 nan 0.000 0.420 124 L N 4.952 126.232 121.223 0.094 0.000 2.454 124 L HA 0.585 4.926 4.340 0.002 0.000 0.256 124 L C -0.499 176.360 176.870 -0.018 0.000 1.136 124 L CA -0.560 54.290 54.840 0.015 0.000 0.804 124 L CB 1.022 43.085 42.059 0.006 0.000 1.181 124 L HN 0.688 nan 8.230 nan 0.000 0.469 125 W N -0.273 120.954 121.300 -0.122 0.000 3.137 125 W HA 0.561 5.222 4.660 0.002 0.000 0.324 125 W C -1.620 174.764 176.519 -0.225 0.000 1.253 125 W CA -0.856 56.364 57.345 -0.208 0.000 1.183 125 W CB 1.432 30.837 29.460 -0.091 0.000 1.424 125 W HN 0.379 nan 8.180 nan 0.000 0.566 126 S N 1.549 117.326 115.700 0.128 0.000 2.707 126 S HA 0.506 4.978 4.470 0.002 0.000 0.303 126 S C 0.060 174.811 174.600 0.251 0.000 1.132 126 S CA -0.387 57.896 58.200 0.138 0.000 1.046 126 S CB 0.611 63.813 63.200 0.003 0.000 1.004 126 S HN 0.608 nan 8.310 nan 0.000 0.483 127 R N 1.865 122.568 120.500 0.338 0.000 3.770 127 R HA -0.153 4.188 4.340 0.002 0.000 0.305 127 R C -0.144 176.197 176.300 0.069 0.000 1.184 127 R CA 1.248 57.452 56.100 0.172 0.000 0.823 127 R CB -2.207 28.140 30.300 0.080 0.000 1.285 127 R HN 0.681 nan 8.270 nan 0.000 0.499 128 I N -1.031 119.555 120.570 0.027 0.000 2.798 128 I HA 0.106 4.277 4.170 0.002 0.000 0.323 128 I C 1.122 176.907 176.117 -0.553 0.000 1.468 128 I CA -0.422 60.780 61.300 -0.163 0.000 0.800 128 I CB 0.101 38.071 38.000 -0.050 0.000 2.090 128 I HN 0.170 nan 8.210 nan 0.000 0.584 129 K N 1.000 120.829 120.400 -0.951 0.000 2.002 129 K HA -0.161 4.160 4.320 0.002 0.000 0.209 129 K C 0.995 177.149 176.600 -0.744 0.000 1.048 129 K CA 2.132 57.476 56.287 -1.571 0.000 0.930 129 K CB 0.137 31.888 32.500 -1.248 0.000 0.714 129 K HN 0.452 nan 8.250 nan 0.000 0.438 130 D N 0.906 121.059 120.400 -0.411 0.000 2.144 130 D HA -0.162 4.479 4.640 0.002 0.000 0.199 130 D C 1.946 178.183 176.300 -0.105 0.000 0.984 130 D CA 0.797 54.679 54.000 -0.196 0.000 0.834 130 D CB -0.121 40.602 40.800 -0.130 0.000 0.955 130 D HN 0.144 nan 8.370 nan 0.000 0.465 131 L N 0.843 121.991 121.223 -0.124 0.000 2.109 131 L HA -0.005 4.336 4.340 0.002 0.000 0.207 131 L C 2.229 179.109 176.870 0.016 0.000 1.086 131 L CA 1.160 55.982 54.840 -0.031 0.000 0.760 131 L CB -0.748 41.297 42.059 -0.024 0.000 0.910 131 L HN -0.066 nan 8.230 nan 0.000 0.437 132 A N -1.218 121.544 122.820 -0.097 0.000 1.851 132 A HA -0.345 3.976 4.320 0.002 0.000 0.216 132 A C 2.290 179.942 177.584 0.115 0.000 1.195 132 A CA 2.072 54.096 52.037 -0.023 0.000 0.622 132 A CB -1.096 17.732 19.000 -0.286 0.000 0.831 132 A HN 0.611 nan 8.150 nan 0.000 0.444 133 H N -0.509 118.513 119.070 -0.080 0.000 2.319 133 H HA -0.198 4.359 4.556 0.002 0.000 0.297 133 H C 2.200 177.561 175.328 0.055 0.000 1.097 133 H CA 2.275 58.325 56.048 0.003 0.000 1.285 133 H CB -0.216 29.515 29.762 -0.052 0.000 1.368 133 H HN 0.647 nan 8.280 nan 0.000 0.495 134 Q N -1.065 118.786 119.800 0.085 0.000 2.170 134 Q HA -0.179 4.162 4.340 0.002 0.000 0.203 134 Q C 1.982 178.013 176.000 0.052 0.000 0.976 134 Q CA 1.529 57.355 55.803 0.038 0.000 0.858 134 Q CB -0.282 28.490 28.738 0.055 0.000 0.907 134 Q HN 0.572 nan 8.270 nan 0.000 0.433 135 F N 0.879 120.828 119.950 -0.002 0.000 2.186 135 F HA -0.131 4.399 4.527 0.004 0.000 0.299 135 F C 2.209 178.022 175.800 0.022 0.000 1.090 135 F CA 1.852 59.868 58.000 0.028 0.000 1.307 135 F CB -0.207 38.850 39.000 0.096 0.000 1.019 135 F HN 0.166 nan 8.300 nan 0.000 0.489 136 T N -2.776 111.859 114.554 0.135 0.000 3.113 136 T HA -0.032 4.319 4.350 0.002 0.000 0.256 136 T C 1.667 176.314 174.700 -0.089 0.000 1.131 136 T CA 0.292 62.422 62.100 0.050 0.000 1.074 136 T CB -0.109 68.829 68.868 0.116 0.000 0.944 136 T HN 0.245 nan 8.240 nan 0.000 0.516 137 Q N 0.316 120.029 119.800 -0.146 0.000 2.245 137 Q HA 0.142 4.483 4.340 0.002 0.000 0.201 137 Q C 2.314 178.240 176.000 -0.123 0.000 0.955 137 Q CA 0.663 56.384 55.803 -0.137 0.000 0.870 137 Q CB -0.156 28.501 28.738 -0.136 0.000 0.945 137 Q HN 0.510 nan 8.270 nan 0.000 0.461 138 V N 0.644 120.452 119.914 -0.177 0.000 2.341 138 V HA -0.064 4.057 4.120 0.002 0.000 0.240 138 V C 1.084 177.038 176.094 -0.233 0.000 1.035 138 V CA 1.797 63.976 62.300 -0.202 0.000 1.033 138 V CB -0.112 31.569 31.823 -0.237 0.000 0.678 138 V HN 0.376 nan 8.190 nan 0.000 0.464 139 Q N 0.134 119.707 119.800 -0.378 0.000 3.026 139 Q HA 0.386 4.727 4.340 0.002 0.000 0.258 139 Q C 1.408 177.356 176.000 -0.086 0.000 1.388 139 Q CA 0.557 56.196 55.803 -0.273 0.000 1.000 139 Q CB -0.983 27.487 28.738 -0.446 0.000 1.634 139 Q HN 0.762 nan 8.270 nan 0.000 0.571 140 R N 1.155 121.624 120.500 -0.051 0.000 2.159 140 R HA -0.166 4.175 4.340 0.002 0.000 0.237 140 R C 1.614 177.957 176.300 0.071 0.000 1.131 140 R CA 1.827 57.930 56.100 0.004 0.000 0.982 140 R CB -0.714 29.587 30.300 0.001 0.000 0.868 140 R HN 0.925 nan 8.270 nan 0.000 0.453 141 D N -0.768 119.681 120.400 0.081 0.000 2.363 141 D HA -0.016 4.625 4.640 0.002 0.000 0.226 141 D C 0.530 176.939 176.300 0.183 0.000 1.020 141 D CA 0.197 54.270 54.000 0.122 0.000 0.892 141 D CB -0.208 40.648 40.800 0.094 0.000 0.900 141 D HN 0.522 nan 8.370 nan 0.000 0.531 142 M N 0.094 119.818 119.600 0.207 0.000 2.409 142 M HA 0.372 4.853 4.480 0.002 0.000 0.329 142 M C -1.044 175.461 176.300 0.342 0.000 1.180 142 M CA -0.829 54.640 55.300 0.281 0.000 1.053 142 M CB 1.785 34.573 32.600 0.314 0.000 1.586 142 M HN -0.131 nan 8.290 nan 0.000 0.461 143 F N 1.698 121.779 119.950 0.217 0.000 2.536 143 F HA 0.470 4.998 4.527 0.002 0.000 0.322 143 F C -0.025 175.993 175.800 0.363 0.000 1.144 143 F CA -0.367 57.787 58.000 0.257 0.000 0.924 143 F CB 1.316 40.453 39.000 0.229 0.000 1.181 143 F HN 0.652 nan 8.300 nan 0.000 0.438 144 T N 2.686 117.304 114.554 0.107 0.000 2.919 144 T HA 0.300 4.651 4.350 0.002 0.000 0.282 144 T C 0.714 175.379 174.700 -0.058 0.000 1.020 144 T CA -0.712 61.552 62.100 0.274 0.000 0.994 144 T CB 1.396 70.474 68.868 0.348 0.000 1.180 144 T HN 0.629 nan 8.240 nan 0.000 0.566 145 L N 1.184 122.275 121.223 -0.220 0.000 2.083 145 L HA 0.181 4.522 4.340 0.002 0.000 0.209 145 L C 2.730 179.503 176.870 -0.162 0.000 1.083 145 L CA 2.296 56.755 54.840 -0.635 0.000 0.752 145 L CB -1.451 40.287 42.059 -0.534 0.000 0.899 145 L HN 0.925 nan 8.230 nan 0.000 0.433 146 A N -1.149 121.709 122.820 0.063 0.000 2.070 146 A HA -0.184 4.138 4.320 0.002 0.000 0.220 146 A C 1.765 179.444 177.584 0.158 0.000 1.159 146 A CA 1.725 53.855 52.037 0.154 0.000 0.656 146 A CB -0.625 18.466 19.000 0.151 0.000 0.800 146 A HN 0.546 nan 8.150 nan 0.000 0.453 147 D N -0.193 120.179 120.400 -0.046 0.000 2.355 147 D HA 0.011 4.653 4.640 0.002 0.000 0.218 147 D C 1.078 177.340 176.300 -0.062 0.000 1.004 147 D CA 1.092 55.020 54.000 -0.121 0.000 0.880 147 D CB -0.198 40.249 40.800 -0.588 0.000 0.911 147 D HN 0.587 nan 8.370 nan 0.000 0.528 148 T N -1.391 113.117 114.554 -0.077 0.000 2.899 148 T HA 0.173 4.524 4.350 0.002 0.000 0.284 148 T C 1.374 175.928 174.700 -0.242 0.000 1.004 148 T CA -0.821 61.285 62.100 0.010 0.000 1.043 148 T CB 1.861 70.739 68.868 0.017 0.000 1.013 148 T HN -0.182 nan 8.240 nan 0.000 0.518 149 L N 2.034 122.900 121.223 -0.594 0.000 1.978 149 L HA -0.059 4.283 4.340 0.002 0.000 0.218 149 L C 2.378 179.057 176.870 -0.319 0.000 1.075 149 L CA 1.745 56.020 54.840 -0.943 0.000 0.767 149 L CB -1.128 40.556 42.059 -0.627 0.000 0.890 149 L HN 0.844 nan 8.230 nan 0.000 0.434 150 L N -0.922 120.206 121.223 -0.159 0.000 2.046 150 L HA -0.143 4.198 4.340 0.002 0.000 0.208 150 L C 2.526 179.437 176.870 0.068 0.000 1.077 150 L CA 1.380 56.197 54.840 -0.038 0.000 0.747 150 L CB -1.429 40.585 42.059 -0.075 0.000 0.896 150 L HN 0.517 nan 8.230 nan 0.000 0.432 151 G N -1.243 107.590 108.800 0.056 0.000 2.422 151 G HA2 -0.340 3.622 3.960 0.002 0.000 0.218 151 G HA3 -0.340 3.622 3.960 0.002 0.000 0.218 151 G C 1.487 176.558 174.900 0.284 0.000 1.146 151 G CA 0.661 45.903 45.100 0.236 0.000 0.769 151 G HN 0.345 nan 8.290 nan 0.000 0.547 152 Y N 1.032 121.361 120.300 0.049 0.000 2.200 152 Y HA 0.023 4.574 4.550 0.002 0.000 0.290 152 Y C 2.609 178.552 175.900 0.072 0.000 1.137 152 Y CA 1.181 59.328 58.100 0.079 0.000 1.163 152 Y CB -0.157 38.355 38.460 0.087 0.000 0.988 152 Y HN 0.091 nan 8.280 nan 0.000 0.518 153 L N -0.422 120.905 121.223 0.174 0.000 2.042 153 L HA -0.241 4.100 4.340 0.002 0.000 0.210 153 L C 2.492 179.375 176.870 0.023 0.000 1.076 153 L CA 1.486 56.375 54.840 0.082 0.000 0.749 153 L CB -0.813 41.293 42.059 0.078 0.000 0.893 153 L HN 0.350 nan 8.230 nan 0.000 0.432 154 A N -1.397 121.459 122.820 0.060 0.000 2.238 154 A HA -0.041 4.281 4.320 0.002 0.000 0.210 154 A C 0.544 178.391 177.584 0.439 0.000 1.179 154 A CA -0.226 51.860 52.037 0.081 0.000 0.827 154 A CB -0.424 18.340 19.000 -0.394 0.000 0.856 154 A HN 0.324 nan 8.150 nan 0.000 0.488 155 D N 1.183 121.796 120.400 0.355 0.000 2.520 155 D HA 0.118 4.759 4.640 0.002 0.000 0.243 155 D C -0.182 176.246 176.300 0.214 0.000 1.160 155 D CA 0.923 55.105 54.000 0.304 0.000 0.877 155 D CB 0.092 40.934 40.800 0.070 0.000 1.150 155 D HN 0.238 nan 8.370 nan 0.000 0.494 156 D N 1.574 122.102 120.400 0.213 0.000 3.059 156 D HA -0.196 4.446 4.640 0.002 0.000 0.220 156 D C -0.368 176.048 176.300 0.193 0.000 1.169 156 D CA 0.673 54.754 54.000 0.135 0.000 0.902 156 D CB -1.134 39.696 40.800 0.049 0.000 1.116 156 D HN 0.399 nan 8.370 nan 0.000 0.417 157 L N -0.339 121.084 121.223 0.333 0.000 2.352 157 L HA 0.541 4.882 4.340 0.002 0.000 0.269 157 L C 0.844 177.934 176.870 0.367 0.000 1.034 157 L CA -0.363 54.707 54.840 0.383 0.000 0.806 157 L CB 1.808 44.189 42.059 0.536 0.000 1.244 157 L HN -0.225 nan 8.230 nan 0.000 0.447 158 T N 0.216 114.895 114.554 0.208 0.000 2.863 158 T HA 0.637 4.989 4.350 0.002 0.000 0.285 158 T C -1.366 173.236 174.700 -0.164 0.000 1.009 158 T CA -0.445 61.620 62.100 -0.058 0.000 0.989 158 T CB 1.354 70.169 68.868 -0.088 0.000 1.004 158 T HN 0.634 nan 8.240 nan 0.000 0.455 159 W N 1.181 122.149 121.300 -0.553 0.000 3.363 159 W HA 0.673 5.336 4.660 0.004 0.000 0.306 159 W C -1.246 174.886 176.519 -0.646 0.000 1.253 159 W CA -1.258 55.561 57.345 -0.877 0.000 1.195 159 W CB 0.141 28.617 29.460 -1.640 0.000 1.366 159 W HN 1.009 nan 8.180 nan 0.000 0.551 160 c N 1.137 119.544 118.600 -0.322 0.000 3.295 160 c HA 1.035 5.606 4.570 0.002 0.000 0.341 160 c C 0.235 174.464 174.090 0.232 0.000 1.418 160 c CA 0.017 56.281 56.329 -0.109 0.000 1.240 160 c CB 1.451 43.826 42.510 -0.224 0.000 1.562 160 c HN 1.600 nan 8.230 nan 0.000 0.457 161 G N -0.093 108.898 108.800 0.318 0.000 3.251 161 G HA2 0.877 4.839 3.960 0.002 0.000 0.248 161 G HA3 0.877 4.839 3.960 0.002 0.000 0.248 161 G C -1.385 173.604 174.900 0.148 0.000 1.320 161 G CA -0.307 44.924 45.100 0.219 0.000 0.982 161 G HN 1.239 nan 8.290 nan 0.000 0.575 162 E N -1.590 118.689 120.200 0.132 0.000 2.383 162 E HA 0.453 4.805 4.350 0.002 0.000 0.275 162 E C -0.014 176.705 176.600 0.199 0.000 0.918 162 E CA -0.916 55.591 56.400 0.178 0.000 0.764 162 E CB 2.024 31.832 29.700 0.181 0.000 1.252 162 E HN 0.229 nan 8.360 nan 0.000 0.449 163 F N 1.923 121.961 119.950 0.147 0.000 2.126 163 F HA -0.169 4.360 4.527 0.003 0.000 0.299 163 F C 1.255 177.122 175.800 0.113 0.000 1.096 163 F CA 1.997 60.090 58.000 0.154 0.000 1.255 163 F CB 0.207 39.345 39.000 0.231 0.000 0.997 163 F HN 0.525 nan 8.300 nan 0.000 0.479 164 D N -0.850 119.665 120.400 0.192 0.000 2.340 164 D HA 0.035 4.676 4.640 0.002 0.000 0.220 164 D C 0.731 177.028 176.300 -0.004 0.000 1.039 164 D CA 0.646 54.698 54.000 0.087 0.000 0.866 164 D CB 0.232 41.143 40.800 0.185 0.000 0.913 164 D HN 0.169 nan 8.370 nan 0.000 0.523 165 T N -1.196 113.350 114.554 -0.013 0.000 2.841 165 T HA 0.207 4.559 4.350 0.002 0.000 0.296 165 T C 0.284 174.959 174.700 -0.043 0.000 1.166 165 T CA -0.558 61.532 62.100 -0.018 0.000 1.007 165 T CB 1.706 70.586 68.868 0.020 0.000 1.253 165 T HN -0.145 nan 8.240 nan 0.000 0.511 166 S N 0.810 116.485 115.700 -0.041 0.000 2.597 166 S HA 0.356 4.828 4.470 0.002 0.000 0.224 166 S C 0.288 174.867 174.600 -0.035 0.000 0.955 166 S CA -0.394 57.769 58.200 -0.063 0.000 0.933 166 S CB -0.312 62.850 63.200 -0.062 0.000 0.788 166 S HN 0.517 nan 8.310 nan 0.000 0.488 167 K N 1.118 121.521 120.400 0.005 0.000 2.098 167 K HA 0.489 4.810 4.320 0.002 0.000 0.261 167 K C -0.389 176.235 176.600 0.039 0.000 0.987 167 K CA -0.676 55.640 56.287 0.048 0.000 0.916 167 K CB 1.159 33.706 32.500 0.078 0.000 1.039 167 K HN 0.207 nan 8.250 nan 0.000 0.455 168 I N 2.100 122.698 120.570 0.047 0.000 2.588 168 I HA -0.069 4.102 4.170 0.002 0.000 0.283 168 I C 0.557 176.579 176.117 -0.158 0.000 1.119 168 I CA -0.187 61.076 61.300 -0.062 0.000 1.419 168 I CB 0.287 38.171 38.000 -0.193 0.000 1.394 168 I HN 0.500 nan 8.210 nan 0.000 0.562 169 N N 5.816 124.439 118.700 -0.128 0.000 2.437 169 N HA 0.096 4.838 4.740 0.002 0.000 0.243 169 N C -0.105 175.313 175.510 -0.154 0.000 1.041 169 N CA 0.119 53.139 53.050 -0.051 0.000 0.940 169 N CB 0.329 38.853 38.487 0.061 0.000 1.133 169 N HN 0.389 nan 8.380 nan 0.000 0.506 170 Y N 1.376 121.729 120.300 0.089 0.000 2.466 170 Y HA 0.117 4.668 4.550 0.003 0.000 0.272 170 Y C 1.890 177.828 175.900 0.064 0.000 1.169 170 Y CA 0.094 58.235 58.100 0.069 0.000 1.285 170 Y CB 0.580 39.081 38.460 0.069 0.000 1.078 170 Y HN 0.546 nan 8.280 nan 0.000 0.523 171 Q N 0.074 119.986 119.800 0.188 0.000 2.061 171 Q HA 0.046 4.388 4.340 0.002 0.000 0.195 171 Q C 0.488 176.567 176.000 0.131 0.000 0.967 171 Q CA 1.156 57.046 55.803 0.144 0.000 0.829 171 Q CB 0.278 29.089 28.738 0.121 0.000 0.900 171 Q HN 0.339 nan 8.270 nan 0.000 0.450 172 S N -1.480 114.314 115.700 0.156 0.000 2.567 172 S HA 0.574 5.046 4.470 0.002 0.000 0.270 172 S C -1.136 173.585 174.600 0.202 0.000 1.152 172 S CA -1.101 57.208 58.200 0.182 0.000 0.835 172 S CB 1.620 64.955 63.200 0.225 0.000 1.115 172 S HN 0.229 nan 8.310 nan 0.000 0.459 173 c N 1.450 120.099 118.600 0.082 0.000 2.994 173 c HA 0.775 5.346 4.570 0.002 0.000 0.304 173 c C -2.754 171.191 174.090 -0.241 0.000 1.273 173 c CA -1.371 54.849 56.329 -0.181 0.000 1.537 173 c CB 1.658 44.025 42.510 -0.238 0.000 2.001 173 c HN 0.764 nan 8.230 nan 0.000 0.471 174 P HA 0.103 nan 4.420 nan 0.000 0.265 174 P C -0.905 176.298 177.300 -0.161 0.000 1.193 174 P CA 0.486 63.308 63.100 -0.462 0.000 0.765 174 P CB 0.317 31.556 31.700 -0.769 0.000 0.823 175 D N 2.864 123.244 120.400 -0.033 0.000 2.304 175 D HA 0.018 4.660 4.640 0.002 0.000 0.250 175 D C 1.185 177.474 176.300 -0.018 0.000 1.107 175 D CA -0.531 53.459 54.000 -0.016 0.000 0.885 175 D CB 0.378 41.160 40.800 -0.031 0.000 1.192 175 D HN 0.442 nan 8.370 nan 0.000 0.436 176 W N 5.229 126.492 121.300 -0.061 0.000 2.363 176 W HA -0.136 4.522 4.660 -0.004 0.000 0.296 176 W C 1.323 177.827 176.519 -0.025 0.000 1.212 176 W CA 0.453 57.767 57.345 -0.052 0.000 1.260 176 W CB -0.391 29.040 29.460 -0.048 0.000 1.131 176 W HN 0.471 nan 8.180 nan 0.000 0.530 177 R N 0.985 120.858 120.500 -1.045 0.000 2.090 177 R HA -0.004 4.338 4.340 0.002 0.000 0.219 177 R C 2.422 178.466 176.300 -0.427 0.000 1.100 177 R CA 1.304 56.785 56.100 -1.031 0.000 0.991 177 R CB -0.139 29.457 30.300 -1.174 0.000 0.893 177 R HN -0.001 nan 8.270 nan 0.000 0.443 178 K N -0.478 119.759 120.400 -0.271 0.000 2.186 178 K HA 0.006 4.327 4.320 0.002 0.000 0.202 178 K C 0.835 177.420 176.600 -0.025 0.000 1.052 178 K CA 1.138 57.354 56.287 -0.120 0.000 0.965 178 K CB 0.340 32.798 32.500 -0.069 0.000 0.746 178 K HN 0.196 nan 8.250 nan 0.000 0.457 179 D N -0.842 119.563 120.400 0.008 0.000 3.105 179 D HA 0.075 4.716 4.640 0.002 0.000 0.291 179 D C 0.560 176.909 176.300 0.082 0.000 1.218 179 D CA 0.715 54.788 54.000 0.123 0.000 1.029 179 D CB 0.569 41.500 40.800 0.217 0.000 1.207 179 D HN 0.263 nan 8.370 nan 0.000 0.437 180 c N -0.304 118.311 118.600 0.025 0.000 3.292 180 c HA 0.460 5.031 4.570 0.002 0.000 0.368 180 c C 1.382 175.518 174.090 0.077 0.000 1.141 180 c CA -0.420 55.935 56.329 0.044 0.000 1.194 180 c CB 0.931 43.464 42.510 0.039 0.000 1.533 180 c HN 0.247 nan 8.230 nan 0.000 0.532 181 S N 0.428 116.203 115.700 0.126 0.000 2.461 181 S HA -0.029 4.442 4.470 0.002 0.000 0.228 181 S C 0.496 175.155 174.600 0.099 0.000 1.005 181 S CA 0.875 59.187 58.200 0.185 0.000 0.942 181 S CB -0.485 62.842 63.200 0.212 0.000 0.776 181 S HN 0.818 nan 8.310 nan 0.000 0.514 182 N N 3.644 122.384 118.700 0.066 0.000 3.250 182 N HA 0.231 4.972 4.740 0.002 0.000 0.307 182 N C -0.793 174.735 175.510 0.030 0.000 1.355 182 N CA -0.108 52.977 53.050 0.058 0.000 1.192 182 N CB -0.089 38.439 38.487 0.068 0.000 1.478 182 N HN 0.786 nan 8.380 nan 0.000 0.543 183 N N -1.643 117.051 118.700 -0.011 0.000 2.477 183 N HA 0.447 5.189 4.740 0.002 0.000 0.284 183 N C -2.142 173.331 175.510 -0.061 0.000 1.182 183 N CA -1.551 51.439 53.050 -0.100 0.000 0.949 183 N CB 1.006 39.376 38.487 -0.195 0.000 1.204 183 N HN -0.246 nan 8.380 nan 0.000 0.526 184 P HA -0.157 nan 4.420 nan 0.000 0.216 184 P C 1.037 178.237 177.300 -0.167 0.000 1.150 184 P CA 0.847 63.938 63.100 -0.016 0.000 0.837 184 P CB 0.182 31.747 31.700 -0.226 0.000 0.786 185 V N -0.696 118.860 119.914 -0.598 0.000 2.302 185 V HA -0.166 3.956 4.120 0.002 0.000 0.243 185 V C 2.373 178.443 176.094 -0.040 0.000 1.036 185 V CA 2.184 64.088 62.300 -0.660 0.000 1.020 185 V CB -1.451 29.940 31.823 -0.719 0.000 0.657 185 V HN 0.119 nan 8.190 nan 0.000 0.453 186 S N 0.276 115.965 115.700 -0.020 0.000 2.370 186 S HA -0.170 4.301 4.470 0.002 0.000 0.226 186 S C 2.006 176.648 174.600 0.070 0.000 1.033 186 S CA 1.610 59.841 58.200 0.052 0.000 1.011 186 S CB -0.266 62.934 63.200 0.001 0.000 0.852 186 S HN 0.377 nan 8.310 nan 0.000 0.457 187 V N 1.364 121.325 119.914 0.078 0.000 2.453 187 V HA -0.112 4.009 4.120 0.002 0.000 0.247 187 V C 1.817 177.881 176.094 -0.050 0.000 1.048 187 V CA 1.536 63.893 62.300 0.096 0.000 1.049 187 V CB -0.814 31.144 31.823 0.225 0.000 0.672 187 V HN 0.493 nan 8.190 nan 0.000 0.457 188 F N 0.363 120.082 119.950 -0.384 0.000 2.043 188 F HA -0.248 4.280 4.527 0.002 0.000 0.297 188 F C 2.048 177.526 175.800 -0.536 0.000 1.121 188 F CA 1.987 59.453 58.000 -0.889 0.000 1.199 188 F CB -0.477 38.076 39.000 -0.744 0.000 0.968 188 F HN 0.163 nan 8.300 nan 0.000 0.478 189 W N 0.824 122.033 121.300 -0.151 0.000 2.363 189 W HA -0.108 4.553 4.660 0.002 0.000 0.296 189 W C 2.652 179.016 176.519 -0.259 0.000 1.212 189 W CA 1.373 58.590 57.345 -0.213 0.000 1.260 189 W CB -0.472 28.979 29.460 -0.016 0.000 1.131 189 W HN -0.027 nan 8.180 nan 0.000 0.530 190 K N -0.064 120.333 120.400 -0.006 0.000 2.032 190 K HA -0.174 4.148 4.320 0.002 0.000 0.209 190 K C 1.872 178.410 176.600 -0.104 0.000 1.048 190 K CA 2.152 58.412 56.287 -0.045 0.000 0.927 190 K CB -0.370 32.114 32.500 -0.027 0.000 0.712 190 K HN -0.015 nan 8.250 nan 0.000 0.441 191 T N 0.821 115.259 114.554 -0.194 0.000 2.701 191 T HA -0.134 4.217 4.350 0.002 0.000 0.263 191 T C 1.895 176.451 174.700 -0.241 0.000 1.040 191 T CA 1.736 63.717 62.100 -0.198 0.000 1.147 191 T CB -0.407 68.329 68.868 -0.219 0.000 0.865 191 T HN 0.255 nan 8.240 nan 0.000 0.426 192 V N 0.616 120.264 119.914 -0.443 0.000 2.407 192 V HA -0.123 3.998 4.120 0.002 0.000 0.248 192 V C 2.419 178.441 176.094 -0.120 0.000 1.055 192 V CA 1.857 63.935 62.300 -0.370 0.000 1.049 192 V CB -1.302 30.128 31.823 -0.655 0.000 0.662 192 V HN 0.329 nan 8.190 nan 0.000 0.455 193 S N 0.188 115.844 115.700 -0.074 0.000 2.368 193 S HA -0.184 4.288 4.470 0.002 0.000 0.225 193 S C 2.083 176.721 174.600 0.063 0.000 1.030 193 S CA 1.999 60.226 58.200 0.046 0.000 0.999 193 S CB -0.522 62.691 63.200 0.022 0.000 0.844 193 S HN 0.694 nan 8.310 nan 0.000 0.459 194 R N 1.191 121.693 120.500 0.004 0.000 2.080 194 R HA -0.088 4.254 4.340 0.002 0.000 0.236 194 R C 2.534 178.849 176.300 0.023 0.000 1.137 194 R CA 1.611 57.713 56.100 0.004 0.000 0.943 194 R CB -0.205 30.085 30.300 -0.016 0.000 0.846 194 R HN 0.264 nan 8.270 nan 0.000 0.431 195 R N -0.737 119.778 120.500 0.025 0.000 2.096 195 R HA -0.160 4.181 4.340 0.002 0.000 0.235 195 R C 2.143 178.515 176.300 0.119 0.000 1.127 195 R CA 1.584 57.711 56.100 0.044 0.000 0.968 195 R CB -0.353 29.957 30.300 0.017 0.000 0.861 195 R HN 0.226 nan 8.270 nan 0.000 0.440 196 F N 1.010 120.947 119.950 -0.021 0.000 2.102 196 F HA -0.058 4.470 4.527 0.001 0.000 0.298 196 F C 2.152 177.960 175.800 0.015 0.000 1.105 196 F CA 1.310 59.320 58.000 0.016 0.000 1.239 196 F CB -0.721 38.299 39.000 0.034 0.000 0.991 196 F HN 0.102 nan 8.300 nan 0.000 0.474 197 A N -0.034 122.800 122.820 0.023 0.000 1.908 197 A HA -0.241 4.080 4.320 0.002 0.000 0.218 197 A C 2.112 179.640 177.584 -0.092 0.000 1.181 197 A CA 1.948 53.938 52.037 -0.079 0.000 0.627 197 A CB -0.980 18.004 19.000 -0.026 0.000 0.818 197 A HN 0.539 nan 8.150 nan 0.000 0.445 198 E N -0.497 119.675 120.200 -0.046 0.000 2.209 198 E HA -0.106 4.246 4.350 0.002 0.000 0.196 198 E C 2.059 178.621 176.600 -0.064 0.000 0.993 198 E CA 0.847 57.220 56.400 -0.045 0.000 0.819 198 E CB -0.224 29.464 29.700 -0.020 0.000 0.745 198 E HN 0.659 nan 8.360 nan 0.000 0.477 199 A N 1.110 123.878 122.820 -0.086 0.000 2.072 199 A HA 0.250 4.571 4.320 0.002 0.000 0.216 199 A C 1.309 178.802 177.584 -0.152 0.000 1.156 199 A CA 0.516 52.494 52.037 -0.099 0.000 0.701 199 A CB -0.014 18.945 19.000 -0.067 0.000 0.816 199 A HN 0.226 nan 8.150 nan 0.000 0.458 200 A N -0.607 122.091 122.820 -0.205 0.000 2.386 200 A HA 0.477 4.798 4.320 0.002 0.000 0.248 200 A C 0.446 177.953 177.584 -0.129 0.000 1.082 200 A CA 0.316 52.230 52.037 -0.205 0.000 0.789 200 A CB -0.444 18.415 19.000 -0.234 0.000 1.025 200 A HN 1.464 nan 8.150 nan 0.000 0.490 201 c N -0.019 118.515 118.600 -0.110 0.000 3.291 201 c HA 0.825 5.396 4.570 0.002 0.000 0.316 201 c C 0.080 174.128 174.090 -0.070 0.000 1.391 201 c CA -0.080 56.201 56.329 -0.080 0.000 1.394 201 c CB 0.740 43.210 42.510 -0.067 0.000 1.744 201 c HN 1.065 nan 8.230 nan 0.000 0.461 202 D N 0.357 120.723 120.400 -0.058 0.000 3.996 202 D HA -0.217 4.424 4.640 0.002 0.000 0.140 202 D C -0.101 176.154 176.300 -0.075 0.000 0.829 202 D CA 1.876 55.846 54.000 -0.050 0.000 1.111 202 D CB -1.366 39.416 40.800 -0.030 0.000 0.516 202 D HN 0.966 nan 8.370 nan 0.000 0.517 203 V N 1.388 121.254 119.914 -0.081 0.000 2.364 203 V HA 0.451 4.572 4.120 0.002 0.000 0.272 203 V C 0.318 176.270 176.094 -0.237 0.000 1.036 203 V CA -0.574 61.624 62.300 -0.170 0.000 0.880 203 V CB 1.450 33.180 31.823 -0.156 0.000 0.991 203 V HN 0.290 nan 8.190 nan 0.000 0.460 204 V N 5.178 124.917 119.914 -0.291 0.000 2.435 204 V HA 0.455 4.576 4.120 0.002 0.000 0.290 204 V C -0.397 175.428 176.094 -0.447 0.000 1.030 204 V CA -0.696 61.452 62.300 -0.254 0.000 0.881 204 V CB 1.452 33.186 31.823 -0.148 0.000 0.983 204 V HN 0.914 nan 8.190 nan 0.000 0.445 205 H N 2.020 120.931 119.070 -0.265 0.000 2.499 205 H HA 0.748 5.305 4.556 0.002 0.000 0.340 205 H C -0.551 174.504 175.328 -0.456 0.000 1.148 205 H CA -0.562 55.164 56.048 -0.537 0.000 1.215 205 H CB 2.033 31.253 29.762 -0.904 0.000 1.529 205 H HN 0.475 nan 8.280 nan 0.000 0.510 206 V N 4.073 123.733 119.914 -0.423 0.000 2.577 206 V HA 0.302 4.423 4.120 0.002 0.000 0.303 206 V C -0.793 175.106 176.094 -0.325 0.000 1.042 206 V CA -0.793 61.295 62.300 -0.353 0.000 0.872 206 V CB 1.479 33.046 31.823 -0.427 0.000 0.998 206 V HN 0.807 nan 8.190 nan 0.000 0.423 207 M N 7.253 126.751 119.600 -0.169 0.000 2.144 207 M HA 0.569 5.051 4.480 0.002 0.000 0.356 207 M C -1.569 174.721 176.300 -0.017 0.000 1.217 207 M CA -0.157 55.137 55.300 -0.010 0.000 1.087 207 M CB 0.683 33.323 32.600 0.066 0.000 1.609 207 M HN 0.627 nan 8.290 nan 0.000 0.467 208 L N 3.054 124.279 121.223 0.004 0.000 2.341 208 L HA 0.505 4.847 4.340 0.002 0.000 0.267 208 L C -0.705 176.167 176.870 0.003 0.000 1.009 208 L CA -1.024 53.818 54.840 0.005 0.000 0.819 208 L CB 1.956 44.032 42.059 0.029 0.000 1.323 208 L HN 0.541 nan 8.230 nan 0.000 0.425 209 D N 0.703 121.102 120.400 -0.001 0.000 2.359 209 D HA 0.230 4.872 4.640 0.002 0.000 0.230 209 D C 0.965 177.226 176.300 -0.066 0.000 1.118 209 D CA -0.258 53.722 54.000 -0.033 0.000 0.844 209 D CB 2.048 42.839 40.800 -0.015 0.000 1.059 209 D HN 0.634 nan 8.370 nan 0.000 0.493 210 G N 2.137 110.846 108.800 -0.152 0.000 2.509 210 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 210 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 210 G C 1.236 176.053 174.900 -0.139 0.000 1.124 210 G CA 0.912 45.874 45.100 -0.230 0.000 0.776 210 G HN 0.523 nan 8.290 nan 0.000 0.547 211 S N -0.281 115.366 115.700 -0.087 0.000 2.593 211 S HA 0.281 4.752 4.470 0.002 0.000 0.217 211 S C 0.927 175.515 174.600 -0.020 0.000 0.966 211 S CA -0.434 57.740 58.200 -0.042 0.000 0.914 211 S CB 0.237 63.422 63.200 -0.026 0.000 0.776 211 S HN 0.079 nan 8.310 nan 0.000 0.523 212 R N 1.545 122.034 120.500 -0.018 0.000 2.457 212 R HA 0.388 4.729 4.340 0.002 0.000 0.284 212 R C 1.475 177.778 176.300 0.005 0.000 1.024 212 R CA 0.024 56.123 56.100 -0.001 0.000 1.025 212 R CB 0.933 31.237 30.300 0.007 0.000 1.063 212 R HN 0.318 nan 8.270 nan 0.000 0.493 213 S N 1.881 117.588 115.700 0.010 0.000 2.359 213 S HA -0.121 4.350 4.470 0.002 0.000 0.224 213 S C 0.207 174.818 174.600 0.019 0.000 1.035 213 S CA 1.374 59.582 58.200 0.014 0.000 1.018 213 S CB 0.180 63.389 63.200 0.015 0.000 0.876 213 S HN 0.440 nan 8.310 nan 0.000 0.448 214 K N 1.046 121.455 120.400 0.016 0.000 2.347 214 K HA 0.369 4.691 4.320 0.002 0.000 0.262 214 K C 0.498 177.119 176.600 0.036 0.000 1.052 214 K CA -0.201 56.098 56.287 0.020 0.000 0.946 214 K CB 0.975 33.467 32.500 -0.013 0.000 1.220 214 K HN 0.311 nan 8.250 nan 0.000 0.450 215 I N 1.680 122.290 120.570 0.067 0.000 2.163 215 I HA -0.213 3.958 4.170 0.002 0.000 0.243 215 I C 0.817 177.035 176.117 0.167 0.000 1.085 215 I CA 1.292 62.642 61.300 0.084 0.000 1.347 215 I CB 0.049 38.093 38.000 0.074 0.000 1.044 215 I HN 0.421 nan 8.210 nan 0.000 0.408 216 F N 1.793 121.778 119.950 0.058 0.000 2.411 216 F HA 0.354 4.883 4.527 0.003 0.000 0.352 216 F C -0.403 175.444 175.800 0.078 0.000 1.123 216 F CA -1.278 56.781 58.000 0.098 0.000 1.044 216 F CB 0.539 39.603 39.000 0.106 0.000 1.135 216 F HN -0.158 nan 8.300 nan 0.000 0.461 217 D N 5.881 125.932 120.400 -0.582 0.000 2.427 217 D HA 0.131 4.773 4.640 0.002 0.000 0.226 217 D C 0.962 176.737 176.300 -0.875 0.000 1.076 217 D CA -0.309 53.364 54.000 -0.544 0.000 0.849 217 D CB 1.426 42.090 40.800 -0.226 0.000 1.052 217 D HN 0.766 nan 8.370 nan 0.000 0.515 218 K N 2.816 122.713 120.400 -0.839 0.000 2.173 218 K HA -0.186 4.135 4.320 0.002 0.000 0.207 218 K C 0.228 176.683 176.600 -0.241 0.000 1.046 218 K CA 1.488 57.479 56.287 -0.494 0.000 0.929 218 K CB 0.237 32.659 32.500 -0.130 0.000 0.720 218 K HN 0.251 nan 8.250 nan 0.000 0.453 219 D N 0.637 120.918 120.400 -0.199 0.000 2.339 219 D HA -0.007 4.634 4.640 0.002 0.000 0.217 219 D C 0.417 176.633 176.300 -0.140 0.000 1.050 219 D CA 0.350 54.280 54.000 -0.117 0.000 0.856 219 D CB 0.385 41.153 40.800 -0.053 0.000 0.922 219 D HN 0.342 nan 8.370 nan 0.000 0.518 220 S N -1.073 114.526 115.700 -0.168 0.000 2.634 220 S HA 0.120 4.591 4.470 0.002 0.000 0.261 220 S C 1.537 176.067 174.600 -0.116 0.000 1.271 220 S CA -0.332 57.780 58.200 -0.146 0.000 0.985 220 S CB 1.352 64.496 63.200 -0.093 0.000 0.968 220 S HN -0.064 nan 8.310 nan 0.000 0.568 221 T N 0.804 115.288 114.554 -0.118 0.000 2.720 221 T HA -0.092 4.259 4.350 0.002 0.000 0.268 221 T C 1.244 175.931 174.700 -0.022 0.000 1.037 221 T CA 1.809 63.855 62.100 -0.090 0.000 1.144 221 T CB -0.658 68.138 68.868 -0.120 0.000 0.864 221 T HN 0.607 nan 8.240 nan 0.000 0.444 222 F N 2.005 121.885 119.950 -0.117 0.000 2.102 222 F HA 0.049 4.577 4.527 0.002 0.000 0.298 222 F C 2.347 178.180 175.800 0.055 0.000 1.105 222 F CA 1.384 59.353 58.000 -0.051 0.000 1.239 222 F CB -0.832 38.149 39.000 -0.031 0.000 0.991 222 F HN 0.151 nan 8.300 nan 0.000 0.474 223 G N -0.930 107.819 108.800 -0.084 0.000 2.448 223 G HA2 -0.111 3.851 3.960 0.002 0.000 0.218 223 G HA3 -0.111 3.851 3.960 0.002 0.000 0.218 223 G C 1.541 176.438 174.900 -0.006 0.000 1.135 223 G CA 0.928 45.965 45.100 -0.106 0.000 0.784 223 G HN 0.538 nan 8.290 nan 0.000 0.543 224 S N -0.026 115.667 115.700 -0.011 0.000 2.338 224 S HA 0.060 4.531 4.470 0.002 0.000 0.197 224 S C 2.156 176.830 174.600 0.123 0.000 0.990 224 S CA 0.929 59.174 58.200 0.074 0.000 0.920 224 S CB -0.504 62.673 63.200 -0.038 0.000 0.903 224 S HN -0.011 nan 8.310 nan 0.000 0.542 225 V N 2.869 122.785 119.914 0.004 0.000 2.358 225 V HA -0.118 4.003 4.120 0.002 0.000 0.246 225 V C 2.710 178.796 176.094 -0.015 0.000 1.047 225 V CA 2.196 64.494 62.300 -0.002 0.000 1.035 225 V CB -0.976 30.832 31.823 -0.025 0.000 0.658 225 V HN 0.527 nan 8.190 nan 0.000 0.452 226 E N -0.236 119.921 120.200 -0.071 0.000 2.042 226 E HA -0.107 4.245 4.350 0.002 0.000 0.189 226 E C 2.268 178.747 176.600 -0.200 0.000 0.974 226 E CA 1.081 57.425 56.400 -0.092 0.000 0.806 226 E CB -0.211 29.481 29.700 -0.013 0.000 0.769 226 E HN 0.366 nan 8.360 nan 0.000 0.451 227 V N 1.289 120.950 119.914 -0.421 0.000 2.380 227 V HA -0.258 3.863 4.120 0.002 0.000 0.251 227 V C 1.451 177.292 176.094 -0.422 0.000 1.063 227 V CA 2.059 64.048 62.300 -0.519 0.000 1.055 227 V CB -0.647 30.743 31.823 -0.721 0.000 0.657 227 V HN 0.313 nan 8.190 nan 0.000 0.455 228 H N -0.594 118.384 119.070 -0.154 0.000 2.547 228 H HA 0.163 4.720 4.556 0.002 0.000 0.266 228 H C 1.335 176.613 175.328 -0.083 0.000 0.988 228 H CA 0.460 56.447 56.048 -0.103 0.000 1.147 228 H CB 0.006 29.718 29.762 -0.083 0.000 1.365 228 H HN 0.369 nan 8.280 nan 0.000 0.589 229 N N 0.238 118.927 118.700 -0.019 0.000 2.194 229 N HA 0.088 4.830 4.740 0.002 0.000 0.231 229 N C -0.642 174.836 175.510 -0.052 0.000 1.247 229 N CA 0.022 53.058 53.050 -0.023 0.000 0.884 229 N CB 1.285 39.765 38.487 -0.012 0.000 1.146 229 N HN 0.225 nan 8.380 nan 0.000 0.516 230 L N 2.123 123.298 121.223 -0.080 0.000 2.418 230 L HA 0.114 4.456 4.340 0.002 0.000 0.274 230 L C 0.648 177.478 176.870 -0.068 0.000 1.135 230 L CA 0.171 54.961 54.840 -0.084 0.000 0.870 230 L CB 0.412 42.411 42.059 -0.100 0.000 1.154 230 L HN -0.123 nan 8.230 nan 0.000 0.462 231 Q N 5.434 125.198 119.800 -0.060 0.000 2.295 231 Q HA 0.120 4.462 4.340 0.002 0.000 0.259 231 Q C -1.532 174.441 176.000 -0.046 0.000 0.976 231 Q CA -1.792 53.983 55.803 -0.047 0.000 0.923 231 Q CB 1.154 29.866 28.738 -0.043 0.000 1.185 231 Q HN 0.374 nan 8.270 nan 0.000 0.410 232 P HA -0.277 nan 4.420 nan 0.000 0.216 232 P C 0.539 177.819 177.300 -0.033 0.000 1.154 232 P CA 1.677 64.755 63.100 -0.037 0.000 0.865 232 P CB 0.376 32.059 31.700 -0.030 0.000 0.789 233 E N -0.473 119.708 120.200 -0.031 0.000 2.086 233 E HA -0.083 4.268 4.350 0.002 0.000 0.190 233 E C 1.943 178.524 176.600 -0.032 0.000 0.975 233 E CA 0.936 57.320 56.400 -0.028 0.000 0.813 233 E CB -0.977 28.709 29.700 -0.023 0.000 0.768 233 E HN 0.141 nan 8.360 nan 0.000 0.457 234 K N 0.724 121.102 120.400 -0.037 0.000 2.025 234 K HA 0.007 4.329 4.320 0.002 0.000 0.207 234 K C -0.011 176.559 176.600 -0.049 0.000 1.049 234 K CA 0.847 57.109 56.287 -0.042 0.000 0.933 234 K CB 0.165 32.637 32.500 -0.047 0.000 0.714 234 K HN 0.013 nan 8.250 nan 0.000 0.438 235 V N 2.305 122.187 119.914 -0.054 0.000 2.432 235 V HA 0.060 4.182 4.120 0.002 0.000 0.275 235 V C 0.702 176.764 176.094 -0.053 0.000 1.043 235 V CA -0.373 61.890 62.300 -0.062 0.000 0.925 235 V CB 1.568 33.347 31.823 -0.073 0.000 0.985 235 V HN 0.313 nan 8.190 nan 0.000 0.466 236 Q N 2.059 121.827 119.800 -0.054 0.000 2.259 236 Q HA 0.162 4.503 4.340 0.002 0.000 0.201 236 Q C 0.227 176.197 176.000 -0.049 0.000 0.938 236 Q CA 0.769 56.546 55.803 -0.044 0.000 0.872 236 Q CB 0.832 29.547 28.738 -0.038 0.000 0.971 236 Q HN 0.799 nan 8.270 nan 0.000 0.494 237 T N 0.832 115.343 114.554 -0.072 0.000 2.956 237 T HA 0.438 4.789 4.350 0.002 0.000 0.312 237 T C -1.434 173.193 174.700 -0.123 0.000 1.151 237 T CA -0.616 61.433 62.100 -0.085 0.000 1.024 237 T CB 1.980 70.786 68.868 -0.104 0.000 1.140 237 T HN -0.038 nan 8.240 nan 0.000 0.473 238 L N 2.593 123.766 121.223 -0.084 0.000 2.298 238 L HA 0.609 4.951 4.340 0.002 0.000 0.284 238 L C -0.165 176.570 176.870 -0.225 0.000 1.013 238 L CA -0.375 54.407 54.840 -0.097 0.000 0.824 238 L CB 1.084 43.187 42.059 0.074 0.000 1.221 238 L HN 0.761 nan 8.230 nan 0.000 0.418 239 E N 4.468 124.452 120.200 -0.360 0.000 2.092 239 E HA 0.666 5.017 4.350 0.002 0.000 0.271 239 E C -1.102 175.265 176.600 -0.387 0.000 0.919 239 E CA -0.740 55.424 56.400 -0.393 0.000 0.760 239 E CB 1.262 30.781 29.700 -0.303 0.000 1.106 239 E HN 0.821 nan 8.360 nan 0.000 0.408 240 A N 4.898 127.528 122.820 -0.318 0.000 2.331 240 A HA 0.379 4.701 4.320 0.002 0.000 0.283 240 A C -1.234 176.386 177.584 0.061 0.000 1.142 240 A CA -0.554 51.403 52.037 -0.133 0.000 0.812 240 A CB 0.378 19.419 19.000 0.070 0.000 1.074 240 A HN 0.625 nan 8.150 nan 0.000 0.497 241 W N 2.856 124.124 121.300 -0.052 0.000 2.296 241 W HA 0.450 5.112 4.660 0.002 0.000 0.316 241 W C -0.826 175.656 176.519 -0.061 0.000 1.022 241 W CA -1.192 56.115 57.345 -0.063 0.000 1.324 241 W CB 0.988 30.380 29.460 -0.113 0.000 1.227 241 W HN 0.340 nan 8.180 nan 0.000 0.409 242 V N 6.434 126.444 119.914 0.159 0.000 2.405 242 V HA 0.133 4.254 4.120 0.002 0.000 0.264 242 V C 0.517 176.587 176.094 -0.039 0.000 1.048 242 V CA -0.451 61.869 62.300 0.033 0.000 0.966 242 V CB 0.248 32.073 31.823 0.003 0.000 1.015 242 V HN 0.133 nan 8.190 nan 0.000 0.477 243 I N 5.330 125.858 120.570 -0.071 0.000 2.371 243 I HA 0.325 4.496 4.170 0.002 0.000 0.290 243 I C 0.307 176.292 176.117 -0.221 0.000 1.028 243 I CA -0.155 61.095 61.300 -0.084 0.000 1.345 243 I CB 0.493 38.475 38.000 -0.029 0.000 1.407 243 I HN 0.598 nan 8.210 nan 0.000 0.501 244 H N 3.320 122.229 119.070 -0.270 0.000 2.483 244 H HA 0.763 5.321 4.556 0.003 0.000 0.338 244 H C 0.601 175.866 175.328 -0.104 0.000 1.152 244 H CA -0.423 55.479 56.048 -0.243 0.000 1.264 244 H CB 1.563 31.026 29.762 -0.497 0.000 1.510 244 H HN 0.777 nan 8.280 nan 0.000 0.530 249 D N 0.832 121.287 120.400 0.092 0.000 2.487 249 D HA 0.098 4.739 4.640 0.002 0.000 0.243 249 D C -0.209 176.216 176.300 0.210 0.000 1.154 249 D CA 0.418 54.488 54.000 0.118 0.000 0.876 249 D CB 0.463 41.319 40.800 0.092 0.000 1.161 249 D HN 0.443 nan 8.370 nan 0.000 0.478 250 S N 4.464 120.273 115.700 0.182 0.000 3.315 250 S HA 0.488 4.959 4.470 0.002 0.000 0.195 250 S C 0.352 175.031 174.600 0.132 0.000 1.394 250 S CA -0.826 57.488 58.200 0.190 0.000 0.983 250 S CB 0.598 63.906 63.200 0.179 0.000 1.370 250 S HN 0.423 nan 8.310 nan 0.000 0.491 251 R N 0.067 120.661 120.500 0.157 0.000 3.041 251 R HA 0.408 4.749 4.340 0.002 0.000 0.254 251 R C -1.482 174.914 176.300 0.160 0.000 1.244 251 R CA -1.083 55.091 56.100 0.123 0.000 1.023 251 R CB 0.248 30.606 30.300 0.096 0.000 1.332 251 R HN 0.305 nan 8.270 nan 0.000 0.463 252 D N 1.657 122.131 120.400 0.122 0.000 2.349 252 D HA 0.049 4.691 4.640 0.002 0.000 0.266 252 D C 0.511 176.892 176.300 0.135 0.000 1.293 252 D CA 0.366 54.442 54.000 0.127 0.000 0.926 252 D CB 0.598 41.453 40.800 0.092 0.000 1.090 252 D HN 0.364 nan 8.370 nan 0.000 0.502 253 L N 2.982 124.305 121.223 0.167 0.000 2.585 253 L HA 0.029 4.370 4.340 0.002 0.000 0.226 253 L C 2.020 178.951 176.870 0.102 0.000 1.113 253 L CA -0.122 54.788 54.840 0.115 0.000 0.876 253 L CB 0.219 42.309 42.059 0.052 0.000 1.072 253 L HN 0.500 nan 8.230 nan 0.000 0.468 254 c N 0.038 118.710 118.600 0.119 0.000 2.449 254 c HA -0.068 4.503 4.570 0.002 0.000 0.283 254 c C 2.232 176.394 174.090 0.119 0.000 1.453 254 c CA 0.287 56.694 56.329 0.130 0.000 1.779 254 c CB -0.644 41.942 42.510 0.127 0.000 1.779 254 c HN 0.517 nan 8.230 nan 0.000 0.546 255 Q N 0.635 120.492 119.800 0.095 0.000 2.320 255 Q HA 0.113 4.454 4.340 0.002 0.000 0.201 255 Q C 0.043 176.084 176.000 0.068 0.000 0.910 255 Q CA 0.206 56.056 55.803 0.078 0.000 0.946 255 Q CB -0.303 28.474 28.738 0.067 0.000 1.062 255 Q HN 0.723 nan 8.270 nan 0.000 0.503 256 D N 1.244 121.688 120.400 0.074 0.000 2.443 256 D HA -0.020 4.622 4.640 0.002 0.000 0.239 256 D C -1.491 174.848 176.300 0.064 0.000 1.136 256 D CA -1.344 52.696 54.000 0.066 0.000 0.879 256 D CB 1.298 42.140 40.800 0.069 0.000 1.195 256 D HN -0.144 nan 8.370 nan 0.000 0.443 257 P HA -0.210 nan 4.420 nan 0.000 0.216 257 P C 1.234 178.577 177.300 0.070 0.000 1.154 257 P CA 1.884 65.015 63.100 0.052 0.000 0.865 257 P CB -0.169 31.559 31.700 0.047 0.000 0.789 258 T N -3.505 111.111 114.554 0.104 0.000 2.915 258 T HA -0.080 4.271 4.350 0.002 0.000 0.269 258 T C 1.717 176.529 174.700 0.187 0.000 1.071 258 T CA 0.863 63.078 62.100 0.191 0.000 1.132 258 T CB -0.884 68.112 68.868 0.213 0.000 0.878 258 T HN -0.100 nan 8.240 nan 0.000 0.479 259 I N 0.986 121.617 120.570 0.100 0.000 2.500 259 I HA 0.034 4.205 4.170 0.002 0.000 0.252 259 I C 2.360 178.413 176.117 -0.107 0.000 1.142 259 I CA 0.869 62.181 61.300 0.021 0.000 1.451 259 I CB -0.776 37.292 38.000 0.113 0.000 1.093 259 I HN 0.227 nan 8.210 nan 0.000 0.430 260 K N 0.953 121.326 120.400 -0.044 0.000 2.097 260 K HA -0.182 4.140 4.320 0.002 0.000 0.205 260 K C 1.860 178.377 176.600 -0.139 0.000 1.050 260 K CA 0.981 57.220 56.287 -0.081 0.000 0.938 260 K CB -0.452 32.037 32.500 -0.018 0.000 0.718 260 K HN 0.426 nan 8.250 nan 0.000 0.442 261 E N 0.806 120.960 120.200 -0.078 0.000 2.038 261 E HA -0.206 4.145 4.350 0.002 0.000 0.195 261 E C 1.968 178.414 176.600 -0.257 0.000 1.000 261 E CA 1.012 57.376 56.400 -0.059 0.000 0.803 261 E CB -0.071 29.703 29.700 0.123 0.000 0.750 261 E HN 0.079 nan 8.360 nan 0.000 0.448 262 L N 1.730 122.642 121.223 -0.519 0.000 2.042 262 L HA -0.201 4.140 4.340 0.002 0.000 0.210 262 L C 2.245 178.571 176.870 -0.906 0.000 1.076 262 L CA 2.294 56.535 54.840 -0.998 0.000 0.749 262 L CB -0.718 40.578 42.059 -1.272 0.000 0.893 262 L HN 0.248 nan 8.230 nan 0.000 0.432 263 E N -0.723 118.876 120.200 -1.002 0.000 2.058 263 E HA -0.258 4.093 4.350 0.002 0.000 0.194 263 E C 2.120 178.434 176.600 -0.476 0.000 0.997 263 E CA 1.788 57.576 56.400 -1.021 0.000 0.801 263 E CB -0.143 29.183 29.700 -0.623 0.000 0.746 263 E HN 0.751 nan 8.360 nan 0.000 0.450 264 S N 0.280 115.789 115.700 -0.318 0.000 2.383 264 S HA -0.129 4.343 4.470 0.002 0.000 0.227 264 S C 2.094 176.587 174.600 -0.179 0.000 1.026 264 S CA 0.939 59.029 58.200 -0.184 0.000 0.981 264 S CB -0.517 62.615 63.200 -0.114 0.000 0.818 264 S HN 0.304 nan 8.310 nan 0.000 0.472 265 I N 1.327 121.759 120.570 -0.230 0.000 2.127 265 I HA -0.155 4.016 4.170 0.002 0.000 0.241 265 I C 2.371 178.350 176.117 -0.231 0.000 1.075 265 I CA 1.173 62.346 61.300 -0.212 0.000 1.334 265 I CB -0.364 37.473 38.000 -0.271 0.000 1.040 265 I HN 0.266 nan 8.210 nan 0.000 0.405 266 I N 0.119 120.514 120.570 -0.292 0.000 2.226 266 I HA -0.284 3.887 4.170 0.002 0.000 0.245 266 I C 2.762 178.804 176.117 -0.125 0.000 1.100 266 I CA 1.492 62.666 61.300 -0.210 0.000 1.374 266 I CB -1.194 36.694 38.000 -0.186 0.000 1.057 266 I HN 0.209 nan 8.210 nan 0.000 0.413 267 S N 0.371 115.997 115.700 -0.124 0.000 2.419 267 S HA -0.168 4.303 4.470 0.002 0.000 0.233 267 S C 1.873 176.439 174.600 -0.057 0.000 1.016 267 S CA 1.253 59.412 58.200 -0.068 0.000 0.974 267 S CB -0.072 63.087 63.200 -0.067 0.000 0.786 267 S HN 0.414 nan 8.310 nan 0.000 0.492 268 K N 0.181 120.539 120.400 -0.069 0.000 2.366 268 K HA 0.137 4.458 4.320 0.002 0.000 0.198 268 K C 1.658 178.233 176.600 -0.042 0.000 1.044 268 K CA 0.499 56.758 56.287 -0.047 0.000 0.973 268 K CB 0.048 32.523 32.500 -0.041 0.000 0.767 268 K HN 0.292 nan 8.250 nan 0.000 0.475 269 R N 0.861 121.327 120.500 -0.057 0.000 2.335 269 R HA 0.068 4.410 4.340 0.002 0.000 0.223 269 R C 0.042 176.317 176.300 -0.042 0.000 0.940 269 R CA -0.002 56.068 56.100 -0.050 0.000 1.086 269 R CB -0.259 29.998 30.300 -0.072 0.000 1.073 269 R HN 0.134 nan 8.270 nan 0.000 0.504 270 N N 0.758 119.437 118.700 -0.035 0.000 2.741 270 N HA -0.176 4.565 4.740 0.002 0.000 0.250 270 N C -1.047 174.448 175.510 -0.025 0.000 1.115 270 N CA 0.643 53.677 53.050 -0.026 0.000 0.724 270 N CB -1.038 37.436 38.487 -0.023 0.000 1.090 270 N HN 0.308 nan 8.380 nan 0.000 0.558 271 I N 0.715 121.269 120.570 -0.028 0.000 2.412 271 I HA 0.212 4.384 4.170 0.002 0.000 0.296 271 I C 0.782 176.902 176.117 0.006 0.000 0.987 271 I CA -0.788 60.499 61.300 -0.021 0.000 1.180 271 I CB 1.594 39.573 38.000 -0.034 0.000 1.340 271 I HN 0.063 nan 8.210 nan 0.000 0.455 272 Q N 4.011 123.817 119.800 0.009 0.000 2.373 272 Q HA 0.276 4.617 4.340 0.002 0.000 0.255 272 Q C -1.174 174.876 176.000 0.084 0.000 0.980 272 Q CA 0.049 55.872 55.803 0.034 0.000 0.882 272 Q CB 1.455 30.195 28.738 0.003 0.000 1.249 272 Q HN 0.419 nan 8.270 nan 0.000 0.438 273 F N 0.970 120.885 119.950 -0.058 0.000 2.482 273 F HA 0.454 4.984 4.527 0.005 0.000 0.331 273 F C -0.604 175.173 175.800 -0.038 0.000 1.115 273 F CA -0.453 57.509 58.000 -0.064 0.000 0.955 273 F CB 1.835 40.790 39.000 -0.075 0.000 1.136 273 F HN 0.394 nan 8.300 nan 0.000 0.452 274 S N 5.117 120.286 115.700 -0.885 0.000 2.568 274 S HA 0.776 5.247 4.470 0.002 0.000 0.293 274 S C -1.573 172.465 174.600 -0.936 0.000 1.089 274 S CA -0.475 57.325 58.200 -0.667 0.000 0.945 274 S CB 1.302 64.327 63.200 -0.292 0.000 1.077 274 S HN 0.948 nan 8.310 nan 0.000 0.485 275 c N 3.409 121.737 118.600 -0.454 0.000 2.698 275 c HA 0.804 5.376 4.570 0.002 0.000 0.309 275 c C -1.514 172.577 174.090 0.001 0.000 1.186 275 c CA -0.464 55.736 56.329 -0.215 0.000 1.474 275 c CB 0.831 43.306 42.510 -0.060 0.000 2.020 275 c HN 1.010 nan 8.230 nan 0.000 0.474 276 K N 3.704 124.171 120.400 0.112 0.000 2.468 276 K HA 0.409 4.730 4.320 0.002 0.000 0.252 276 K C -1.042 175.630 176.600 0.120 0.000 0.932 276 K CA -0.451 55.907 56.287 0.119 0.000 0.794 276 K CB 1.508 34.084 32.500 0.126 0.000 1.241 276 K HN 0.674 nan 8.250 nan 0.000 0.428 277 N N 3.692 122.457 118.700 0.109 0.000 2.422 277 N HA 0.300 5.041 4.740 0.002 0.000 0.264 277 N C -0.653 174.902 175.510 0.075 0.000 1.063 277 N CA 0.137 53.266 53.050 0.132 0.000 0.959 277 N CB 0.912 39.498 38.487 0.165 0.000 1.087 277 N HN 0.377 nan 8.380 nan 0.000 0.483 278 I N 2.357 122.935 120.570 0.013 0.000 2.608 278 I HA 0.301 4.472 4.170 0.002 0.000 0.295 278 I C -0.860 175.218 176.117 -0.065 0.000 1.049 278 I CA -0.887 60.414 61.300 0.003 0.000 1.063 278 I CB 1.539 39.464 38.000 -0.124 0.000 1.248 278 I HN 0.302 nan 8.210 nan 0.000 0.424 279 Y N 4.171 124.481 120.300 0.016 0.000 2.331 279 Y HA 0.390 4.942 4.550 0.003 0.000 0.338 279 Y C 0.512 176.434 175.900 0.036 0.000 0.976 279 Y CA -0.597 57.524 58.100 0.035 0.000 1.137 279 Y CB 1.233 39.677 38.460 -0.026 0.000 1.172 279 Y HN 0.450 nan 8.280 nan 0.000 0.478 280 R N 5.271 125.849 120.500 0.131 0.000 2.537 280 R HA 0.194 4.535 4.340 0.002 0.000 0.280 280 R C -2.078 174.284 176.300 0.103 0.000 1.058 280 R CA -1.152 55.007 56.100 0.099 0.000 1.057 280 R CB 0.278 30.619 30.300 0.067 0.000 0.973 280 R HN 0.503 nan 8.270 nan 0.000 0.438 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.133 63.100 0.055 0.000 0.800 281 P CB 0.000 31.723 31.700 0.039 0.000 0.726