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 1s7v_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.753 174.900 -0.245 0.000 0.946 1 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 2 P HA 0.504 nan 4.420 nan 0.000 0.274 2 P C -1.057 175.921 177.300 -0.537 0.000 1.246 2 P CA 0.202 63.161 63.100 -0.236 0.000 0.795 2 P CB 0.983 32.633 31.700 -0.082 0.000 1.006 3 H N -1.840 117.209 119.070 -0.035 0.000 3.008 3 H HA 0.620 5.184 4.556 0.015 0.000 0.354 3 H C -0.632 174.682 175.328 -0.023 0.000 1.252 3 H CA -0.594 55.416 56.048 -0.063 0.000 1.117 3 H CB 1.849 31.485 29.762 -0.211 0.000 1.857 3 H HN 0.478 nan 8.280 nan 0.000 0.547 4 S N 0.954 116.748 115.700 0.156 0.000 2.537 4 S HA 0.554 5.033 4.470 0.015 0.000 0.270 4 S C -1.156 173.531 174.600 0.146 0.000 1.142 4 S CA -0.973 57.307 58.200 0.134 0.000 0.870 4 S CB 1.862 65.142 63.200 0.135 0.000 1.112 4 S HN 0.616 nan 8.310 nan 0.000 0.466 5 M N 2.606 122.306 119.600 0.166 0.000 2.253 5 M HA 0.604 5.093 4.480 0.015 0.000 0.314 5 M C -1.323 175.126 176.300 0.248 0.000 1.019 5 M CA -0.400 55.041 55.300 0.234 0.000 0.932 5 M CB 1.359 34.140 32.600 0.302 0.000 1.606 5 M HN 0.727 nan 8.290 nan 0.000 0.430 6 R N 4.053 124.686 120.500 0.222 0.000 2.561 6 R HA 0.404 4.753 4.340 0.015 0.000 0.297 6 R C -2.015 174.283 176.300 -0.004 0.000 0.969 6 R CA -0.509 55.597 56.100 0.011 0.000 0.879 6 R CB 1.754 31.861 30.300 -0.321 0.000 1.178 6 R HN 0.731 nan 8.270 nan 0.000 0.445 7 Y N 1.945 122.191 120.300 -0.090 0.000 2.341 7 Y HA 0.406 4.965 4.550 0.015 0.000 0.337 7 Y C -0.088 175.685 175.900 -0.211 0.000 1.014 7 Y CA -0.576 57.522 58.100 -0.003 0.000 1.111 7 Y CB 1.377 39.887 38.460 0.083 0.000 1.194 7 Y HN 0.387 nan 8.280 nan 0.000 0.462 8 F N 2.418 122.513 119.950 0.240 0.000 2.375 8 F HA 0.391 4.927 4.527 0.015 0.000 0.361 8 F C -0.226 175.623 175.800 0.081 0.000 1.117 8 F CA -0.824 57.259 58.000 0.138 0.000 1.037 8 F CB 1.074 40.138 39.000 0.106 0.000 1.192 8 F HN 0.394 nan 8.300 nan 0.000 0.452 9 E N 1.837 122.151 120.200 0.190 0.000 2.183 9 E HA 0.584 4.943 4.350 0.015 0.000 0.271 9 E C -0.944 175.605 176.600 -0.086 0.000 0.919 9 E CA -0.953 55.427 56.400 -0.033 0.000 0.781 9 E CB 2.283 32.001 29.700 0.029 0.000 1.140 9 E HN 0.354 nan 8.360 nan 0.000 0.402 10 T N 1.325 115.711 114.554 -0.280 0.000 2.879 10 T HA 0.582 4.940 4.350 0.015 0.000 0.290 10 T C -1.034 173.535 174.700 -0.219 0.000 0.993 10 T CA -0.676 61.340 62.100 -0.140 0.000 0.975 10 T CB 1.427 70.254 68.868 -0.070 0.000 0.981 10 T HN 0.524 nan 8.240 nan 0.000 0.439 11 A N 2.812 125.609 122.820 -0.038 0.000 2.331 11 A HA 0.811 5.139 4.320 0.015 0.000 0.320 11 A C -0.732 176.951 177.584 0.165 0.000 1.138 11 A CA -0.671 51.433 52.037 0.112 0.000 0.790 11 A CB 0.940 20.106 19.000 0.276 0.000 1.206 11 A HN 0.686 nan 8.150 nan 0.000 0.470 12 V N 2.097 122.086 119.914 0.125 0.000 2.444 12 V HA 0.403 4.532 4.120 0.015 0.000 0.294 12 V C 0.360 176.521 176.094 0.111 0.000 1.022 12 V CA -0.649 61.714 62.300 0.106 0.000 0.850 12 V CB 1.343 33.197 31.823 0.051 0.000 0.992 12 V HN 0.867 nan 8.190 nan 0.000 0.426 13 S N 3.449 119.232 115.700 0.138 0.000 2.576 13 S HA 0.796 5.274 4.470 0.015 0.000 0.276 13 S C 0.483 175.129 174.600 0.078 0.000 1.339 13 S CA -0.324 57.956 58.200 0.132 0.000 1.039 13 S CB 0.962 64.294 63.200 0.220 0.000 0.902 13 S HN 1.096 nan 8.310 nan 0.000 0.516 14 R N 1.745 122.283 120.500 0.063 0.000 2.604 14 R HA 0.653 5.002 4.340 0.015 0.000 0.281 14 R C -3.431 172.890 176.300 0.035 0.000 1.020 14 R CA -2.088 54.031 56.100 0.031 0.000 0.899 14 R CB -0.752 nan 30.300 nan 0.000 1.205 14 R HN 0.533 nan 8.270 nan 0.000 0.450 15 P HA 0.251 nan 4.420 nan 0.000 0.258 15 P C 0.980 178.292 177.300 0.019 0.000 1.172 15 P CA 1.947 65.062 63.100 0.024 0.000 0.762 15 P CB 0.952 32.659 31.700 0.011 0.000 0.764 16 G N 2.614 111.427 108.800 0.022 0.000 3.435 16 G HA2 -0.128 3.840 3.960 0.015 0.000 0.197 16 G HA3 -0.128 3.840 3.960 0.015 0.000 0.197 16 G C -0.348 174.563 174.900 0.018 0.000 1.497 16 G CA -0.019 45.091 45.100 0.017 0.000 1.043 16 G HN 0.670 nan 8.290 nan 0.000 0.466 17 L N -1.161 120.075 121.223 0.022 0.000 2.322 17 L HA 1.018 5.367 4.340 0.015 0.000 0.279 17 L C 1.504 178.390 176.870 0.027 0.000 1.036 17 L CA 0.228 55.081 54.840 0.022 0.000 0.807 17 L CB 1.250 43.322 42.059 0.021 0.000 1.226 17 L HN 0.524 nan 8.230 nan 0.000 0.433 18 E N 2.512 122.726 120.200 0.023 0.000 2.068 18 E HA -0.191 4.168 4.350 0.015 0.000 0.207 18 E C 0.654 177.274 176.600 0.033 0.000 1.032 18 E CA 2.107 58.522 56.400 0.024 0.000 0.839 18 E CB -0.459 nan 29.700 nan 0.000 0.758 18 E HN 0.851 nan 8.360 nan 0.000 0.457 19 E N 0.266 120.489 120.200 0.039 0.000 2.183 19 E HA 0.350 4.708 4.350 0.015 0.000 0.271 19 E C -2.463 174.177 176.600 0.068 0.000 0.919 19 E CA -2.115 54.318 56.400 0.054 0.000 0.781 19 E CB 2.172 31.904 29.700 0.054 0.000 1.140 19 E HN 0.271 nan 8.360 nan 0.000 0.402 20 P HA 0.145 nan 4.420 nan 0.000 0.274 20 P C -0.545 176.825 177.300 0.116 0.000 1.246 20 P CA -0.417 62.744 63.100 0.103 0.000 0.795 20 P CB 0.723 32.503 31.700 0.134 0.000 1.006 21 R N 1.079 121.638 120.500 0.099 0.000 2.298 21 R HA 0.258 4.607 4.340 0.015 0.000 0.310 21 R C -1.234 175.149 176.300 0.137 0.000 1.068 21 R CA -0.256 55.900 56.100 0.093 0.000 0.957 21 R CB -0.317 30.006 30.300 0.038 0.000 1.003 21 R HN 0.527 nan 8.270 nan 0.000 0.454 22 Y N 5.487 125.809 120.300 0.035 0.000 2.341 22 Y HA 0.558 5.117 4.550 0.015 0.000 0.338 22 Y C -1.240 174.689 175.900 0.048 0.000 0.965 22 Y CA -0.983 57.124 58.100 0.011 0.000 1.108 22 Y CB 1.017 39.503 38.460 0.042 0.000 1.180 22 Y HN 0.558 nan 8.280 nan 0.000 0.458 23 I N 4.793 124.975 120.570 -0.647 0.000 2.608 23 I HA 0.421 4.600 4.170 0.015 0.000 0.295 23 I C -0.819 174.889 176.117 -0.682 0.000 1.049 23 I CA -0.843 60.163 61.300 -0.491 0.000 1.063 23 I CB 2.248 40.110 38.000 -0.230 0.000 1.248 23 I HN 0.576 nan 8.210 nan 0.000 0.424 24 S N 4.609 120.098 115.700 -0.352 0.000 2.557 24 S HA 0.767 5.246 4.470 0.015 0.000 0.291 24 S C -1.161 173.497 174.600 0.098 0.000 1.116 24 S CA -0.452 57.697 58.200 -0.085 0.000 0.992 24 S CB 1.472 64.727 63.200 0.092 0.000 1.028 24 S HN 0.299 nan 8.310 nan 0.000 0.484 25 V N 3.469 123.497 119.914 0.189 0.000 2.588 25 V HA 0.758 4.886 4.120 0.015 0.000 0.304 25 V C 0.692 176.868 176.094 0.137 0.000 1.042 25 V CA -0.682 61.710 62.300 0.154 0.000 0.877 25 V CB 1.689 33.644 31.823 0.218 0.000 0.996 25 V HN 0.960 nan 8.190 nan 0.000 0.425 26 G N 2.558 111.217 108.800 -0.234 0.000 2.356 26 G HA2 0.634 4.603 3.960 0.015 0.000 0.322 26 G HA3 0.634 4.603 3.960 0.015 0.000 0.322 26 G C -1.647 173.251 174.900 -0.003 0.000 1.125 26 G CA -0.276 44.492 45.100 -0.553 0.000 0.885 26 G HN 0.476 nan 8.290 nan 0.000 0.467 27 Y N 0.901 121.388 120.300 0.311 0.000 2.376 27 Y HA 0.431 4.989 4.550 0.014 0.000 0.340 27 Y C 0.008 176.093 175.900 0.309 0.000 0.965 27 Y CA -0.774 57.587 58.100 0.435 0.000 1.078 27 Y CB 2.671 41.364 38.460 0.388 0.000 1.193 27 Y HN 0.316 nan 8.280 nan 0.000 0.452 28 V N 4.148 124.207 119.914 0.242 0.000 2.350 28 V HA 0.188 4.317 4.120 0.015 0.000 0.276 28 V C -0.361 175.889 176.094 0.260 0.000 1.028 28 V CA -0.758 61.586 62.300 0.074 0.000 0.860 28 V CB 0.905 32.628 31.823 -0.166 0.000 0.990 28 V HN 0.896 nan 8.190 nan 0.000 0.453 29 D N 4.723 125.282 120.400 0.264 0.000 2.723 29 D HA -0.184 4.465 4.640 0.015 0.000 0.236 29 D C 0.613 177.145 176.300 0.387 0.000 1.138 29 D CA 1.053 55.233 54.000 0.299 0.000 0.676 29 D CB -0.778 40.232 40.800 0.351 0.000 1.069 29 D HN 0.945 nan 8.370 nan 0.000 0.430 30 N N -2.062 116.891 118.700 0.422 0.000 2.735 30 N HA -0.266 4.483 4.740 0.015 0.000 0.248 30 N C -0.068 175.853 175.510 0.684 0.000 1.083 30 N CA 1.414 54.739 53.050 0.458 0.000 0.703 30 N CB -0.927 37.687 38.487 0.213 0.000 1.005 30 N HN 0.545 nan 8.380 nan 0.000 0.550 31 K N 1.044 121.851 120.400 0.678 0.000 2.507 31 K HA 0.346 4.675 4.320 0.015 0.000 0.252 31 K C -0.658 176.110 176.600 0.279 0.000 0.943 31 K CA -0.554 56.026 56.287 0.489 0.000 0.808 31 K CB 1.407 34.125 32.500 0.364 0.000 1.142 31 K HN 0.152 nan 8.250 nan 0.000 0.426 32 E N 3.715 123.887 120.200 -0.047 0.000 2.415 32 E HA 0.040 4.398 4.350 0.015 0.000 0.263 32 E C -0.325 176.228 176.600 -0.078 0.000 0.995 32 E CA 0.172 56.301 56.400 -0.452 0.000 0.915 32 E CB 0.267 29.684 29.700 -0.471 0.000 0.951 32 E HN 0.652 nan 8.360 nan 0.000 0.449 33 F N 3.560 123.321 119.950 -0.315 0.000 2.834 33 F HA 0.241 4.776 4.527 0.015 0.000 0.332 33 F C -0.514 175.135 175.800 -0.252 0.000 1.056 33 F CA -0.327 57.474 58.000 -0.330 0.000 1.178 33 F CB 0.318 39.103 39.000 -0.358 0.000 1.037 33 F HN 0.119 nan 8.300 nan 0.000 0.580 34 V N -0.019 119.484 119.914 -0.684 0.000 3.178 34 V HA 0.842 4.971 4.120 0.015 0.000 0.302 34 V C -1.199 174.823 176.094 -0.121 0.000 1.262 34 V CA -1.135 60.945 62.300 -0.365 0.000 1.030 34 V CB 1.852 33.413 31.823 -0.435 0.000 1.074 34 V HN 0.581 nan 8.190 nan 0.000 0.438 35 R N 2.249 122.815 120.500 0.110 0.000 2.566 35 R HA 0.773 5.122 4.340 0.015 0.000 0.271 35 R C -2.525 173.789 176.300 0.023 0.000 1.071 35 R CA -0.433 55.701 56.100 0.058 0.000 0.915 35 R CB 2.077 32.337 30.300 -0.066 0.000 1.228 35 R HN 1.117 nan 8.270 nan 0.000 0.449 36 F N 3.059 122.825 119.950 -0.307 0.000 2.547 36 F HA 0.567 5.103 4.527 0.015 0.000 0.316 36 F C -1.569 174.080 175.800 -0.252 0.000 1.121 36 F CA -0.652 57.097 58.000 -0.418 0.000 0.911 36 F CB 2.193 40.671 39.000 -0.871 0.000 1.179 36 F HN 0.621 nan 8.300 nan 0.000 0.443 37 D N 2.731 122.663 120.400 -0.780 0.000 2.686 37 D HA 0.172 4.821 4.640 0.015 0.000 0.249 37 D C 0.352 176.299 176.300 -0.589 0.000 1.260 37 D CA -0.019 53.700 54.000 -0.468 0.000 0.910 37 D CB 2.103 42.725 40.800 -0.296 0.000 1.323 37 D HN 0.544 nan 8.370 nan 0.000 0.561 38 S N 2.266 117.817 115.700 -0.247 0.000 2.474 38 S HA -0.115 4.363 4.470 0.015 0.000 0.235 38 S C 1.075 175.619 174.600 -0.094 0.000 0.997 38 S CA 0.708 58.856 58.200 -0.087 0.000 0.949 38 S CB 0.184 63.515 63.200 0.218 0.000 0.766 38 S HN 0.331 nan 8.310 nan 0.000 0.517 39 D N 2.597 122.930 120.400 -0.110 0.000 2.123 39 D HA 0.295 4.944 4.640 0.015 0.000 0.200 39 D C 1.165 177.398 176.300 -0.111 0.000 0.976 39 D CA 1.006 54.955 54.000 -0.085 0.000 0.831 39 D CB -0.616 40.142 40.800 -0.071 0.000 0.974 39 D HN 0.614 nan 8.370 nan 0.000 0.469 40 A N 0.517 123.237 122.820 -0.167 0.000 2.613 40 A HA 0.222 4.550 4.320 0.015 0.000 0.230 40 A C 1.651 179.159 177.584 -0.127 0.000 1.051 40 A CA 0.978 52.918 52.037 -0.161 0.000 0.754 40 A CB -0.102 18.764 19.000 -0.222 0.000 0.979 40 A HN 0.308 nan 8.150 nan 0.000 0.510 41 E N 1.119 121.261 120.200 -0.097 0.000 2.160 41 E HA -0.182 4.177 4.350 0.015 0.000 0.195 41 E C 0.881 177.441 176.600 -0.066 0.000 0.991 41 E CA 1.716 58.075 56.400 -0.069 0.000 0.810 41 E CB -0.356 nan 29.700 nan 0.000 0.742 41 E HN 0.834 nan 8.360 nan 0.000 0.466 42 N N 0.210 118.859 118.700 -0.086 0.000 2.844 42 N HA 0.247 4.996 4.740 0.015 0.000 0.268 42 N C -3.115 172.332 175.510 -0.106 0.000 1.574 42 N CA -2.218 50.790 53.050 -0.069 0.000 0.838 42 N CB 1.144 39.598 38.487 -0.056 0.000 1.177 42 N HN -0.054 nan 8.380 nan 0.000 0.495 43 P HA 0.090 nan 4.420 nan 0.000 0.261 43 P C -0.664 176.588 177.300 -0.079 0.000 1.203 43 P CA 0.401 63.317 63.100 -0.306 0.000 0.767 43 P CB 0.353 31.917 31.700 -0.226 0.000 0.785 44 R N 2.894 123.299 120.500 -0.159 0.000 2.664 44 R HA 0.280 4.629 4.340 0.015 0.000 0.266 44 R C -1.184 175.267 176.300 0.251 0.000 1.046 44 R CA -0.792 55.437 56.100 0.215 0.000 0.885 44 R CB 0.816 31.182 30.300 0.110 0.000 1.254 44 R HN 0.157 nan 8.270 nan 0.000 0.465 45 Y N 1.955 122.526 120.300 0.450 0.000 2.620 45 Y HA 0.078 4.637 4.550 0.014 0.000 0.330 45 Y C 0.344 176.276 175.900 0.053 0.000 1.186 45 Y CA 0.995 59.303 58.100 0.345 0.000 1.467 45 Y CB 0.665 39.397 38.460 0.453 0.000 1.262 45 Y HN 0.290 nan 8.280 nan 0.000 0.550 46 E N 5.842 126.073 120.200 0.052 0.000 2.288 46 E HA 0.309 4.668 4.350 0.015 0.000 0.268 46 E C -2.745 173.667 176.600 -0.314 0.000 0.885 46 E CA -2.273 53.918 56.400 -0.349 0.000 0.767 46 E CB 1.919 31.464 29.700 -0.258 0.000 1.220 46 E HN 0.290 nan 8.360 nan 0.000 0.427 47 P HA 0.129 nan 4.420 nan 0.000 0.271 47 P C 0.014 177.189 177.300 -0.208 0.000 1.220 47 P CA -0.239 62.730 63.100 -0.218 0.000 0.768 47 P CB 0.757 32.334 31.700 -0.205 0.000 0.848 48 R N 1.416 121.794 120.500 -0.204 0.000 2.577 48 R HA 0.545 4.894 4.340 0.015 0.000 0.344 48 R C 0.112 176.289 176.300 -0.204 0.000 1.037 48 R CA -0.399 55.587 56.100 -0.191 0.000 1.102 48 R CB 0.368 30.555 30.300 -0.188 0.000 1.313 48 R HN 0.544 nan 8.270 nan 0.000 0.561 49 A N 0.583 123.225 122.820 -0.297 0.000 2.517 49 A HA 0.556 4.884 4.320 0.015 0.000 0.297 49 A C -2.335 175.013 177.584 -0.394 0.000 1.050 49 A CA -1.108 50.709 52.037 -0.367 0.000 0.694 49 A CB 1.842 20.488 19.000 -0.590 0.000 1.277 49 A HN -0.168 nan 8.150 nan 0.000 0.400 50 P HA -0.169 nan 4.420 nan 0.000 0.216 50 P C 1.506 178.793 177.300 -0.023 0.000 1.150 50 P CA 1.950 65.005 63.100 -0.075 0.000 0.843 50 P CB -0.094 31.619 31.700 0.021 0.000 0.787 51 W N -2.292 119.034 121.300 0.042 0.000 2.402 51 W HA 0.022 4.690 4.660 0.014 0.000 0.286 51 W C 1.144 177.705 176.519 0.070 0.000 1.221 51 W CA 0.516 57.890 57.345 0.049 0.000 1.257 51 W CB -1.654 27.828 29.460 0.037 0.000 1.120 51 W HN -0.112 nan 8.180 nan 0.000 0.551 52 M N 1.607 120.950 119.600 -0.428 0.000 2.476 52 M HA -0.076 4.413 4.480 0.015 0.000 0.262 52 M C 1.597 177.931 176.300 0.056 0.000 1.079 52 M CA 1.065 56.210 55.300 -0.259 0.000 1.104 52 M CB -1.121 31.184 32.600 -0.492 0.000 1.409 52 M HN 0.118 nan 8.290 nan 0.000 0.467 53 E N -0.069 120.154 120.200 0.040 0.000 2.267 53 E HA -0.189 4.170 4.350 0.015 0.000 0.197 53 E C 1.338 178.043 176.600 0.175 0.000 0.998 53 E CA 0.805 57.270 56.400 0.109 0.000 0.830 53 E CB 0.195 29.916 29.700 0.036 0.000 0.751 53 E HN 0.367 nan 8.360 nan 0.000 0.491 54 Q N 0.517 120.408 119.800 0.153 0.000 2.320 54 Q HA 0.055 4.404 4.340 0.015 0.000 0.201 54 Q C -0.336 175.733 176.000 0.114 0.000 0.910 54 Q CA 0.344 56.231 55.803 0.139 0.000 0.946 54 Q CB 0.436 29.252 28.738 0.130 0.000 1.062 54 Q HN 0.220 nan 8.270 nan 0.000 0.503 55 E N 0.475 120.714 120.200 0.065 0.000 2.354 55 E HA 0.305 4.663 4.350 0.015 0.000 0.269 55 E C 0.313 176.970 176.600 0.095 0.000 1.036 55 E CA -0.056 56.266 56.400 -0.129 0.000 0.876 55 E CB 0.979 30.148 29.700 -0.884 0.000 1.009 55 E HN 0.145 nan 8.360 nan 0.000 0.416 56 G N 2.070 110.921 108.800 0.085 0.000 2.528 56 G HA2 0.252 4.220 3.960 0.015 0.000 0.289 56 G HA3 0.252 4.220 3.960 0.015 0.000 0.289 56 G C -1.722 173.343 174.900 0.274 0.000 1.192 56 G CA -1.170 44.047 45.100 0.195 0.000 0.921 56 G HN 0.251 nan 8.290 nan 0.000 0.512 57 P HA -0.135 nan 4.420 nan 0.000 0.217 57 P C 1.447 178.897 177.300 0.250 0.000 1.148 57 P CA 1.333 64.634 63.100 0.334 0.000 0.828 57 P CB 0.301 32.129 31.700 0.214 0.000 0.783 58 E N -1.538 118.764 120.200 0.169 0.000 2.051 58 E HA -0.240 4.118 4.350 0.015 0.000 0.192 58 E C 1.995 178.634 176.600 0.064 0.000 0.991 58 E CA 0.754 57.221 56.400 0.112 0.000 0.799 58 E CB -0.599 29.159 29.700 0.096 0.000 0.748 58 E HN 0.143 nan 8.360 nan 0.000 0.449 59 Y N 0.035 120.276 120.300 -0.098 0.000 2.040 59 Y HA -0.300 4.259 4.550 0.015 0.000 0.275 59 Y C 1.717 177.436 175.900 -0.302 0.000 1.171 59 Y CA 2.464 60.386 58.100 -0.296 0.000 1.123 59 Y CB -0.727 37.435 38.460 -0.497 0.000 0.963 59 Y HN 0.168 nan 8.280 nan 0.000 0.493 60 W N 0.131 121.594 121.300 0.272 0.000 2.374 60 W HA -0.132 4.537 4.660 0.014 0.000 0.288 60 W C 2.438 179.004 176.519 0.077 0.000 1.218 60 W CA 1.092 58.550 57.345 0.188 0.000 1.245 60 W CB -0.322 29.264 29.460 0.211 0.000 1.126 60 W HN 0.145 nan 8.180 nan 0.000 0.545 61 E N 0.622 120.963 120.200 0.234 0.000 2.158 61 E HA -0.109 4.250 4.350 0.015 0.000 0.191 61 E C 2.117 178.749 176.600 0.053 0.000 0.982 61 E CA 1.111 57.601 56.400 0.150 0.000 0.823 61 E CB -0.185 29.586 29.700 0.120 0.000 0.766 61 E HN 0.047 nan 8.360 nan 0.000 0.468 62 R N 0.067 120.540 120.500 -0.046 0.000 2.073 62 R HA -0.057 4.292 4.340 0.015 0.000 0.229 62 R C 1.899 178.099 176.300 -0.167 0.000 1.120 62 R CA 1.261 57.288 56.100 -0.122 0.000 0.967 62 R CB -0.006 30.179 30.300 -0.192 0.000 0.862 62 R HN 0.186 nan 8.270 nan 0.000 0.436 63 E N -0.239 119.802 120.200 -0.265 0.000 2.072 63 E HA -0.114 4.245 4.350 0.015 0.000 0.191 63 E C 1.911 178.598 176.600 0.145 0.000 0.985 63 E CA 1.374 57.633 56.400 -0.236 0.000 0.801 63 E CB -0.344 29.042 29.700 -0.524 0.000 0.750 63 E HN 0.261 nan 8.360 nan 0.000 0.452 64 T N 1.956 116.659 114.554 0.249 0.000 2.759 64 T HA -0.148 4.211 4.350 0.015 0.000 0.269 64 T C 1.810 176.540 174.700 0.051 0.000 1.042 64 T CA 1.023 63.272 62.100 0.248 0.000 1.140 64 T CB -0.036 69.001 68.868 0.280 0.000 0.864 64 T HN 0.141 nan 8.240 nan 0.000 0.455 65 Q N 0.754 120.567 119.800 0.023 0.000 2.079 65 Q HA -0.055 4.294 4.340 0.015 0.000 0.200 65 Q C 2.365 178.324 176.000 -0.068 0.000 0.974 65 Q CA 1.206 56.995 55.803 -0.023 0.000 0.840 65 Q CB -0.171 28.554 28.738 -0.023 0.000 0.898 65 Q HN 0.498 nan 8.270 nan 0.000 0.430 66 K N 0.516 120.875 120.400 -0.069 0.000 2.063 66 K HA -0.132 4.197 4.320 0.015 0.000 0.208 66 K C 2.081 178.610 176.600 -0.118 0.000 1.048 66 K CA 1.339 57.572 56.287 -0.090 0.000 0.928 66 K CB -0.215 32.220 32.500 -0.108 0.000 0.713 66 K HN 0.151 nan 8.250 nan 0.000 0.442 67 A N 1.627 124.354 122.820 -0.154 0.000 1.902 67 A HA -0.195 4.134 4.320 0.015 0.000 0.217 67 A C 1.838 179.056 177.584 -0.609 0.000 1.181 67 A CA 1.510 53.239 52.037 -0.514 0.000 0.623 67 A CB -0.253 17.983 19.000 -1.275 0.000 0.818 67 A HN 0.074 nan 8.150 nan 0.000 0.443 68 K N -0.573 119.590 120.400 -0.395 0.000 2.097 68 K HA -0.100 4.229 4.320 0.015 0.000 0.206 68 K C 2.101 178.609 176.600 -0.153 0.000 1.049 68 K CA 1.320 57.482 56.287 -0.208 0.000 0.933 68 K CB -0.916 31.544 32.500 -0.066 0.000 0.717 68 K HN 0.483 nan 8.250 nan 0.000 0.442 69 G N 1.328 110.053 108.800 -0.126 0.000 2.394 69 G HA2 -0.220 3.749 3.960 0.015 0.000 0.215 69 G HA3 -0.220 3.749 3.960 0.015 0.000 0.215 69 G C 1.484 176.360 174.900 -0.041 0.000 1.165 69 G CA 0.159 45.222 45.100 -0.062 0.000 0.784 69 G HN 0.211 nan 8.290 nan 0.000 0.535 70 Q N 0.309 120.034 119.800 -0.125 0.000 2.096 70 Q HA -0.145 4.204 4.340 0.015 0.000 0.204 70 Q C 2.308 178.253 176.000 -0.092 0.000 0.982 70 Q CA 1.596 57.368 55.803 -0.052 0.000 0.850 70 Q CB -0.405 28.273 28.738 -0.100 0.000 0.901 70 Q HN 0.750 nan 8.270 nan 0.000 0.422 71 E N 0.164 120.056 120.200 -0.513 0.000 2.058 71 E HA -0.221 4.138 4.350 0.015 0.000 0.194 71 E C 1.977 178.581 176.600 0.007 0.000 0.997 71 E CA 1.090 57.267 56.400 -0.372 0.000 0.801 71 E CB 0.231 29.777 29.700 -0.256 0.000 0.746 71 E HN 0.258 nan 8.360 nan 0.000 0.450 72 Q N -0.496 119.318 119.800 0.022 0.000 2.084 72 Q HA -0.195 4.154 4.340 0.015 0.000 0.202 72 Q C 1.847 177.915 176.000 0.113 0.000 0.978 72 Q CA 1.488 57.326 55.803 0.059 0.000 0.844 72 Q CB -0.621 28.139 28.738 0.037 0.000 0.898 72 Q HN 0.510 nan 8.270 nan 0.000 0.426 73 W N 0.400 121.679 121.300 -0.034 0.000 2.355 73 W HA -0.194 4.474 4.660 0.015 0.000 0.309 73 W C 1.777 178.245 176.519 -0.085 0.000 1.206 73 W CA 1.240 58.542 57.345 -0.072 0.000 1.284 73 W CB -0.366 29.033 29.460 -0.102 0.000 1.145 73 W HN 0.038 nan 8.180 nan 0.000 0.502 74 F N 0.515 120.701 119.950 0.392 0.000 2.171 74 F HA -0.162 4.374 4.527 0.015 0.000 0.300 74 F C 2.756 178.591 175.800 0.058 0.000 1.090 74 F CA 2.173 60.348 58.000 0.291 0.000 1.293 74 F CB -0.959 38.262 39.000 0.368 0.000 1.013 74 F HN -0.147 nan 8.300 nan 0.000 0.486 75 R N 0.501 121.115 120.500 0.190 0.000 2.081 75 R HA -0.141 4.208 4.340 0.015 0.000 0.235 75 R C 1.951 178.222 176.300 -0.049 0.000 1.131 75 R CA 1.927 58.072 56.100 0.076 0.000 0.960 75 R CB -0.694 29.642 30.300 0.060 0.000 0.856 75 R HN 0.205 nan 8.270 nan 0.000 0.436 76 V N 0.650 120.481 119.914 -0.138 0.000 2.379 76 V HA -0.152 3.977 4.120 0.015 0.000 0.245 76 V C 2.331 178.208 176.094 -0.363 0.000 1.044 76 V CA 1.964 64.120 62.300 -0.239 0.000 1.036 76 V CB -0.211 31.444 31.823 -0.280 0.000 0.664 76 V HN 0.370 nan 8.190 nan 0.000 0.453 77 S N 0.059 115.452 115.700 -0.513 0.000 2.383 77 S HA -0.114 4.365 4.470 0.015 0.000 0.227 77 S C 1.921 176.252 174.600 -0.449 0.000 1.026 77 S CA 1.004 58.822 58.200 -0.637 0.000 0.981 77 S CB -0.324 62.297 63.200 -0.964 0.000 0.818 77 S HN 0.293 nan 8.310 nan 0.000 0.472 78 L N 2.051 123.135 121.223 -0.232 0.000 1.990 78 L HA -0.085 4.264 4.340 0.015 0.000 0.213 78 L C 2.427 179.161 176.870 -0.226 0.000 1.072 78 L CA 1.762 56.524 54.840 -0.129 0.000 0.755 78 L CB -1.095 40.987 42.059 0.038 0.000 0.889 78 L HN 0.261 nan 8.230 nan 0.000 0.432 79 R N -0.831 119.541 120.500 -0.212 0.000 2.081 79 R HA -0.160 4.189 4.340 0.015 0.000 0.235 79 R C 1.956 178.061 176.300 -0.325 0.000 1.131 79 R CA 1.329 57.298 56.100 -0.219 0.000 0.960 79 R CB -0.330 29.871 30.300 -0.165 0.000 0.856 79 R HN 0.454 nan 8.270 nan 0.000 0.436 80 N N 0.971 119.407 118.700 -0.440 0.000 2.094 80 N HA -0.182 4.566 4.740 0.015 0.000 0.191 80 N C 1.820 176.761 175.510 -0.948 0.000 1.023 80 N CA 1.265 53.916 53.050 -0.665 0.000 0.857 80 N CB -0.343 37.699 38.487 -0.741 0.000 1.013 80 N HN 0.184 nan 8.380 nan 0.000 0.426 81 L N -0.234 120.506 121.223 -0.805 0.000 2.141 81 L HA -0.082 4.267 4.340 0.015 0.000 0.209 81 L C 2.024 178.723 176.870 -0.285 0.000 1.094 81 L CA 0.265 54.681 54.840 -0.706 0.000 0.763 81 L CB -0.284 41.172 42.059 -1.004 0.000 0.908 81 L HN 0.111 nan 8.230 nan 0.000 0.437 82 L N 0.170 121.234 121.223 -0.265 0.000 1.989 82 L HA -0.160 4.188 4.340 0.015 0.000 0.211 82 L C 2.473 179.315 176.870 -0.047 0.000 1.071 82 L CA 2.248 57.007 54.840 -0.135 0.000 0.749 82 L CB -1.361 40.592 42.059 -0.176 0.000 0.890 82 L HN 0.214 nan 8.230 nan 0.000 0.431 83 G N -2.095 106.637 108.800 -0.113 0.000 2.418 83 G HA2 -0.303 3.666 3.960 0.015 0.000 0.217 83 G HA3 -0.303 3.666 3.960 0.015 0.000 0.217 83 G C 1.435 176.382 174.900 0.078 0.000 1.158 83 G CA 0.732 45.813 45.100 -0.031 0.000 0.771 83 G HN 0.352 nan 8.290 nan 0.000 0.545 84 Y N -0.238 119.978 120.300 -0.140 0.000 2.207 84 Y HA -0.046 4.513 4.550 0.015 0.000 0.287 84 Y C 2.061 177.759 175.900 -0.337 0.000 1.156 84 Y CA 0.149 58.090 58.100 -0.266 0.000 1.182 84 Y CB -0.751 37.482 38.460 -0.378 0.000 0.979 84 Y HN 0.333 nan 8.280 nan 0.000 0.521 85 Y N -0.405 119.985 120.300 0.150 0.000 2.485 85 Y HA 0.131 4.690 4.550 0.015 0.000 0.260 85 Y C 1.015 176.972 175.900 0.094 0.000 1.173 85 Y CA -0.188 57.993 58.100 0.135 0.000 1.252 85 Y CB -0.295 38.284 38.460 0.199 0.000 1.123 85 Y HN 0.073 nan 8.280 nan 0.000 0.524 86 N N 1.456 120.251 118.700 0.160 0.000 2.727 86 N HA -0.249 4.500 4.740 0.015 0.000 0.249 86 N C -0.896 174.687 175.510 0.121 0.000 1.048 86 N CA 0.556 53.669 53.050 0.106 0.000 0.714 86 N CB -1.025 37.511 38.487 0.081 0.000 0.959 86 N HN 0.480 nan 8.380 nan 0.000 0.544 87 Q N 0.040 119.924 119.800 0.140 0.000 2.288 87 Q HA 0.386 4.734 4.340 0.015 0.000 0.254 87 Q C 0.694 176.744 176.000 0.084 0.000 0.932 87 Q CA -0.270 55.615 55.803 0.136 0.000 0.902 87 Q CB 1.111 29.948 28.738 0.165 0.000 1.203 87 Q HN 0.306 nan 8.270 nan 0.000 0.415 88 S N 0.833 116.586 115.700 0.088 0.000 2.118 88 S HA 0.353 4.832 4.470 0.015 0.000 0.175 88 S C -0.031 174.602 174.600 0.056 0.000 1.365 88 S CA -0.214 58.022 58.200 0.059 0.000 1.837 88 S CB 0.086 63.318 63.200 0.053 0.000 0.537 88 S HN 0.753 nan 8.310 nan 0.000 0.374 89 A N -0.519 122.334 122.820 0.055 0.000 2.337 89 A HA 0.703 5.032 4.320 0.015 0.000 0.329 89 A C 0.616 178.245 177.584 0.076 0.000 1.146 89 A CA -0.007 52.062 52.037 0.053 0.000 0.800 89 A CB 0.219 19.239 19.000 0.033 0.000 1.220 89 A HN 1.453 nan 8.150 nan 0.000 0.472 90 G N 0.781 109.637 108.800 0.093 0.000 2.525 90 G HA2 0.487 4.456 3.960 0.015 0.000 0.248 90 G HA3 0.487 4.456 3.960 0.015 0.000 0.248 90 G C 1.273 176.279 174.900 0.177 0.000 1.238 90 G CA 0.559 45.721 45.100 0.103 0.000 0.926 90 G HN 3.127 nan 8.290 nan 0.000 0.574 91 G N -2.065 106.775 108.800 0.067 0.000 2.814 91 G HA2 0.382 4.351 3.960 0.015 0.000 0.677 91 G HA3 0.382 4.351 3.960 0.015 0.000 0.677 91 G C 0.181 174.981 174.900 -0.167 0.000 1.429 91 G CA 1.047 46.103 45.100 -0.074 0.000 0.868 91 G HN 2.496 nan 8.290 nan 0.000 0.553 92 S N 0.860 116.349 115.700 -0.350 0.000 2.437 92 S HA 0.752 5.230 4.470 0.015 0.000 0.305 92 S C -0.181 174.108 174.600 -0.520 0.000 1.109 92 S CA -0.493 57.549 58.200 -0.264 0.000 1.099 92 S CB 0.730 63.842 63.200 -0.146 0.000 1.004 92 S HN 0.839 nan 8.310 nan 0.000 0.475 93 H N 1.820 120.876 119.070 -0.023 0.000 2.821 93 H HA 0.599 5.163 4.556 0.015 0.000 0.373 93 H C -0.288 175.035 175.328 -0.008 0.000 1.165 93 H CA -0.638 55.371 56.048 -0.065 0.000 1.154 93 H CB 1.974 31.755 29.762 0.032 0.000 1.765 93 H HN 0.738 nan 8.280 nan 0.000 0.549 94 T N 0.657 115.243 114.554 0.052 0.000 2.909 94 T HA 0.493 4.852 4.350 0.015 0.000 0.299 94 T C -1.551 173.302 174.700 0.254 0.000 1.073 94 T CA -0.805 61.369 62.100 0.124 0.000 0.999 94 T CB 1.596 70.493 68.868 0.049 0.000 1.098 94 T HN 0.248 nan 8.240 nan 0.000 0.477 95 L N 2.796 124.233 121.223 0.358 0.000 2.406 95 L HA 0.608 4.957 4.340 0.015 0.000 0.272 95 L C -0.914 176.264 176.870 0.513 0.000 0.980 95 L CA -0.167 54.984 54.840 0.518 0.000 0.831 95 L CB 1.917 44.352 42.059 0.626 0.000 1.253 95 L HN 0.878 nan 8.230 nan 0.000 0.406 96 Q N 3.457 123.549 119.800 0.487 0.000 2.353 96 Q HA 0.576 4.925 4.340 0.015 0.000 0.268 96 Q C -1.407 174.869 176.000 0.460 0.000 1.045 96 Q CA -0.538 55.507 55.803 0.403 0.000 0.811 96 Q CB 2.762 31.662 28.738 0.269 0.000 1.305 96 Q HN 0.626 nan 8.270 nan 0.000 0.447 97 Q N 2.715 122.730 119.800 0.358 0.000 2.353 97 Q HA 0.585 4.934 4.340 0.015 0.000 0.268 97 Q C -1.482 174.530 176.000 0.021 0.000 1.045 97 Q CA -0.418 55.406 55.803 0.035 0.000 0.811 97 Q CB 1.543 30.308 28.738 0.046 0.000 1.305 97 Q HN 0.612 nan 8.270 nan 0.000 0.447 98 M N 2.142 121.688 119.600 -0.089 0.000 2.456 98 M HA 0.543 5.031 4.480 0.015 0.000 0.324 98 M C -0.956 175.252 176.300 -0.154 0.000 1.124 98 M CA -0.550 54.670 55.300 -0.132 0.000 0.959 98 M CB 2.330 34.866 32.600 -0.106 0.000 1.692 98 M HN 0.829 nan 8.290 nan 0.000 0.444 99 S N 1.133 116.757 115.700 -0.128 0.000 2.570 99 S HA 1.022 5.500 4.470 0.015 0.000 0.270 99 S C -0.642 174.036 174.600 0.130 0.000 1.149 99 S CA -0.175 58.028 58.200 0.006 0.000 0.837 99 S CB 2.284 65.457 63.200 -0.045 0.000 1.124 99 S HN 1.244 nan 8.310 nan 0.000 0.465 100 G N -0.465 108.492 108.800 0.261 0.000 2.362 100 G HA2 0.428 4.397 3.960 0.015 0.000 0.288 100 G HA3 0.428 4.397 3.960 0.015 0.000 0.288 100 G C -0.838 174.232 174.900 0.284 0.000 1.305 100 G CA -0.152 45.134 45.100 0.309 0.000 0.910 100 G HN 2.195 nan 8.290 nan 0.000 0.518 101 c N -0.945 117.785 118.600 0.216 0.000 2.797 101 c HA 0.862 5.441 4.570 0.015 0.000 0.306 101 c C -1.167 173.015 174.090 0.154 0.000 1.207 101 c CA -1.321 55.090 56.329 0.137 0.000 1.507 101 c CB 1.665 44.185 42.510 0.016 0.000 2.028 101 c HN 0.716 nan 8.230 nan 0.000 0.475 102 D N 2.039 122.520 120.400 0.136 0.000 2.217 102 D HA 0.650 5.298 4.640 0.015 0.000 0.243 102 D C -0.262 176.076 176.300 0.065 0.000 1.054 102 D CA 0.014 54.087 54.000 0.122 0.000 0.838 102 D CB 1.612 42.504 40.800 0.152 0.000 1.162 102 D HN 0.586 nan 8.370 nan 0.000 0.472 103 L N 0.975 122.235 121.223 0.063 0.000 2.344 103 L HA 0.621 4.969 4.340 0.015 0.000 0.272 103 L C 1.376 178.291 176.870 0.076 0.000 1.035 103 L CA -1.022 53.862 54.840 0.072 0.000 0.807 103 L CB 1.365 43.465 42.059 0.069 0.000 1.237 103 L HN 0.291 nan 8.230 nan 0.000 0.442 104 G N -0.155 108.704 108.800 0.098 0.000 2.588 104 G HA2 0.187 4.156 3.960 0.015 0.000 0.278 104 G HA3 0.187 4.156 3.960 0.015 0.000 0.278 104 G C 0.862 175.849 174.900 0.146 0.000 1.307 104 G CA 0.085 45.240 45.100 0.092 0.000 1.016 104 G HN 0.744 nan 8.290 nan 0.000 0.503 105 S N -0.952 114.818 115.700 0.115 0.000 2.603 105 S HA -0.083 4.396 4.470 0.015 0.000 0.229 105 S C 1.181 175.907 174.600 0.211 0.000 0.972 105 S CA 1.274 59.566 58.200 0.154 0.000 0.935 105 S CB -0.037 63.206 63.200 0.071 0.000 0.769 105 S HN 0.660 nan 8.310 nan 0.000 0.536 106 D N -1.325 119.192 120.400 0.196 0.000 2.349 106 D HA -0.007 4.642 4.640 0.015 0.000 0.214 106 D C -0.052 176.425 176.300 0.294 0.000 1.063 106 D CA -0.385 53.706 54.000 0.152 0.000 0.847 106 D CB -0.685 40.164 40.800 0.082 0.000 0.933 106 D HN 0.377 nan 8.370 nan 0.000 0.513 107 W N 0.536 121.866 121.300 0.050 0.000 2.829 107 W HA -0.205 4.463 4.660 0.014 0.000 0.293 107 W C -0.198 176.430 176.519 0.182 0.000 1.133 107 W CA -0.520 56.880 57.345 0.091 0.000 0.572 107 W CB -2.021 27.380 29.460 -0.099 0.000 2.175 107 W HN 0.002 nan 8.180 nan 0.000 1.311 108 R N 0.598 121.269 120.500 0.284 0.000 2.598 108 R HA 0.537 4.886 4.340 0.015 0.000 0.279 108 R C 0.083 176.450 176.300 0.112 0.000 0.984 108 R CA -1.420 54.789 56.100 0.181 0.000 0.999 108 R CB 0.915 31.285 30.300 0.118 0.000 1.114 108 R HN -0.012 nan 8.270 nan 0.000 0.493 109 L N 2.609 123.867 121.223 0.058 0.000 2.534 109 L HA -0.017 4.331 4.340 0.015 0.000 0.271 109 L C 0.841 177.716 176.870 0.009 0.000 1.178 109 L CA 0.736 55.585 54.840 0.014 0.000 0.907 109 L CB 0.117 42.161 42.059 -0.025 0.000 1.164 109 L HN 0.677 nan 8.230 nan 0.000 0.482 110 L N 4.247 125.474 121.223 0.007 0.000 2.286 110 L HA 0.337 4.685 4.340 0.015 0.000 0.203 110 L C 0.681 177.524 176.870 -0.045 0.000 1.068 110 L CA 0.113 54.952 54.840 -0.001 0.000 0.811 110 L CB 0.173 42.247 42.059 0.024 0.000 0.989 110 L HN 0.775 nan 8.230 nan 0.000 0.467 111 R N -1.348 119.105 120.500 -0.079 0.000 2.594 111 R HA 0.490 4.839 4.340 0.015 0.000 0.265 111 R C -1.055 175.061 176.300 -0.306 0.000 1.070 111 R CA -0.282 55.688 56.100 -0.217 0.000 0.909 111 R CB 1.510 31.648 30.300 -0.270 0.000 1.243 111 R HN 0.039 nan 8.270 nan 0.000 0.455 112 G N 1.986 110.557 108.800 -0.382 0.000 2.417 112 G HA2 0.576 4.545 3.960 0.015 0.000 0.334 112 G HA3 0.576 4.545 3.960 0.015 0.000 0.334 112 G C -1.660 172.920 174.900 -0.532 0.000 1.150 112 G CA -0.324 44.598 45.100 -0.296 0.000 0.923 112 G HN 0.415 nan 8.290 nan 0.000 0.485 113 Y N 0.518 120.828 120.300 0.017 0.000 2.406 113 Y HA 0.569 5.128 4.550 0.015 0.000 0.340 113 Y C -0.500 175.387 175.900 -0.022 0.000 0.975 113 Y CA -1.139 56.962 58.100 0.002 0.000 1.056 113 Y CB 2.785 41.244 38.460 -0.001 0.000 1.210 113 Y HN 0.366 nan 8.280 nan 0.000 0.448 114 L N 5.765 127.053 121.223 0.107 0.000 2.555 114 L HA 0.438 4.787 4.340 0.015 0.000 0.264 114 L C -1.443 175.469 176.870 0.069 0.000 0.972 114 L CA -0.337 54.484 54.840 -0.032 0.000 0.876 114 L CB 1.382 43.341 42.059 -0.167 0.000 1.216 114 L HN 0.974 nan 8.230 nan 0.000 0.415 115 Q N 3.234 122.992 119.800 -0.070 0.000 2.482 115 Q HA 0.680 5.029 4.340 0.015 0.000 0.286 115 Q C -2.029 173.918 176.000 -0.089 0.000 1.007 115 Q CA -0.797 55.076 55.803 0.117 0.000 0.801 115 Q CB 2.580 31.449 28.738 0.218 0.000 1.455 115 Q HN 0.333 nan 8.270 nan 0.000 0.398 116 F N -0.007 120.146 119.950 0.339 0.000 2.576 116 F HA 0.837 5.373 4.527 0.015 0.000 0.313 116 F C -0.559 175.454 175.800 0.355 0.000 1.078 116 F CA -0.748 57.468 58.000 0.361 0.000 0.921 116 F CB 2.616 41.869 39.000 0.421 0.000 1.232 116 F HN 0.803 nan 8.300 nan 0.000 0.459 117 A N 1.798 124.922 122.820 0.507 0.000 2.343 117 A HA 0.693 5.022 4.320 0.015 0.000 0.316 117 A C -2.257 175.569 177.584 0.403 0.000 1.104 117 A CA -0.611 51.668 52.037 0.403 0.000 0.768 117 A CB 0.889 20.058 19.000 0.282 0.000 1.213 117 A HN 0.668 nan 8.150 nan 0.000 0.456 118 Y N 1.789 122.194 120.300 0.174 0.000 2.352 118 Y HA 0.404 4.962 4.550 0.015 0.000 0.339 118 Y C 0.527 176.448 175.900 0.037 0.000 0.992 118 Y CA -0.758 57.373 58.100 0.052 0.000 1.100 118 Y CB 1.014 39.418 38.460 -0.093 0.000 1.192 118 Y HN 0.920 nan 8.280 nan 0.000 0.458 119 E N 3.548 123.511 120.200 -0.395 0.000 2.539 119 E HA -0.262 4.096 4.350 0.015 0.000 0.253 119 E C 1.067 177.599 176.600 -0.112 0.000 1.145 119 E CA 1.190 57.382 56.400 -0.347 0.000 0.738 119 E CB -1.792 27.619 29.700 -0.482 0.000 1.308 119 E HN 1.268 nan 8.360 nan 0.000 0.409 120 G N -0.086 108.709 108.800 -0.009 0.000 2.162 120 G HA2 -0.364 3.605 3.960 0.015 0.000 0.260 120 G HA3 -0.364 3.605 3.960 0.015 0.000 0.260 120 G C 0.194 175.135 174.900 0.069 0.000 0.976 120 G CA 0.649 45.770 45.100 0.035 0.000 0.655 120 G HN 0.317 nan 8.290 nan 0.000 0.533 121 R N 0.527 121.086 120.500 0.098 0.000 2.562 121 R HA 0.390 4.739 4.340 0.015 0.000 0.298 121 R C -0.910 175.521 176.300 0.218 0.000 0.961 121 R CA -1.091 55.087 56.100 0.130 0.000 0.881 121 R CB 1.154 31.515 30.300 0.101 0.000 1.159 121 R HN 0.102 nan 8.270 nan 0.000 0.450 122 D N 1.711 122.235 120.400 0.206 0.000 2.648 122 D HA -0.156 4.493 4.640 0.015 0.000 0.229 122 D C 0.103 176.605 176.300 0.337 0.000 1.119 122 D CA 1.009 55.163 54.000 0.256 0.000 0.850 122 D CB 0.493 41.407 40.800 0.191 0.000 1.169 122 D HN 0.526 nan 8.370 nan 0.000 0.489 123 Y N 2.442 122.888 120.300 0.244 0.000 2.740 123 Y HA 0.387 4.946 4.550 0.014 0.000 0.257 123 Y C 0.211 176.217 175.900 0.177 0.000 1.064 123 Y CA 0.019 58.252 58.100 0.222 0.000 1.351 123 Y CB 0.717 39.327 38.460 0.250 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.776 121.549 120.570 0.339 0.000 2.775 124 I HA 0.643 4.822 4.170 0.015 0.000 0.295 124 I C -1.850 174.586 176.117 0.531 0.000 1.287 124 I CA -0.962 60.494 61.300 0.261 0.000 1.029 124 I CB 1.990 39.996 38.000 0.010 0.000 1.282 124 I HN 0.153 nan 8.210 nan 0.000 0.426 125 A N 6.420 129.549 122.820 0.515 0.000 2.393 125 A HA 0.664 4.993 4.320 0.015 0.000 0.306 125 A C -1.536 176.364 177.584 0.527 0.000 1.050 125 A CA -0.548 51.788 52.037 0.498 0.000 0.724 125 A CB 1.625 20.812 19.000 0.312 0.000 1.248 125 A HN 0.641 nan 8.150 nan 0.000 0.424 126 L N 2.343 123.764 121.223 0.330 0.000 2.462 126 L HA 0.174 4.523 4.340 0.015 0.000 0.272 126 L C 0.449 177.258 176.870 -0.102 0.000 1.166 126 L CA 0.460 55.163 54.840 -0.228 0.000 0.880 126 L CB -0.407 41.414 42.059 -0.396 0.000 1.142 126 L HN 0.801 nan 8.230 nan 0.000 0.473 127 N N 3.111 121.724 118.700 -0.145 0.000 2.340 127 N HA -0.052 4.696 4.740 0.015 0.000 0.236 127 N C 0.788 176.228 175.510 -0.116 0.000 1.296 127 N CA 0.216 53.219 53.050 -0.079 0.000 0.896 127 N CB 0.388 38.837 38.487 -0.063 0.000 1.127 127 N HN 0.749 nan 8.380 nan 0.000 0.442 128 E N 0.537 120.685 120.200 -0.087 0.000 2.153 128 E HA -0.250 4.109 4.350 0.015 0.000 0.194 128 E C 0.776 177.312 176.600 -0.106 0.000 0.988 128 E CA 1.278 57.610 56.400 -0.113 0.000 0.811 128 E CB 0.030 29.679 29.700 -0.085 0.000 0.746 128 E HN 0.637 nan 8.360 nan 0.000 0.466 129 D N 0.206 120.553 120.400 -0.088 0.000 2.351 129 D HA -0.205 4.443 4.640 0.015 0.000 0.216 129 D C 0.894 177.137 176.300 -0.097 0.000 0.968 129 D CA 0.367 54.321 54.000 -0.078 0.000 0.899 129 D CB -0.114 40.649 40.800 -0.061 0.000 0.907 129 D HN 0.185 nan 8.370 nan 0.000 0.514 130 L N -1.590 119.551 121.223 -0.137 0.000 4.232 130 L HA -0.246 4.103 4.340 0.015 0.000 0.415 130 L C 0.875 177.651 176.870 -0.158 0.000 1.168 130 L CA 0.866 55.615 54.840 -0.150 0.000 0.966 130 L CB -2.072 39.930 42.059 -0.095 0.000 2.052 130 L HN 0.281 nan 8.230 nan 0.000 0.887 131 K N -2.076 118.215 120.400 -0.182 0.000 2.548 131 K HA 0.283 4.612 4.320 0.015 0.000 0.209 131 K C 0.801 177.287 176.600 -0.190 0.000 1.420 131 K CA 0.825 57.029 56.287 -0.137 0.000 0.985 131 K CB 1.294 33.759 32.500 -0.059 0.000 1.249 131 K HN 0.474 nan 8.250 nan 0.000 0.557 132 T N -1.969 112.435 114.554 -0.251 0.000 2.916 132 T HA 0.571 4.929 4.350 0.015 0.000 0.292 132 T C -1.337 173.183 174.700 -0.299 0.000 1.064 132 T CA -0.810 61.183 62.100 -0.179 0.000 1.011 132 T CB 1.345 70.202 68.868 -0.020 0.000 1.152 132 T HN 0.097 nan 8.240 nan 0.000 0.510 133 W N 0.260 121.625 121.300 0.109 0.000 2.666 133 W HA 0.576 5.245 4.660 0.015 0.000 0.334 133 W C -0.277 176.283 176.519 0.069 0.000 1.051 133 W CA -0.716 56.701 57.345 0.120 0.000 1.224 133 W CB 2.231 31.777 29.460 0.143 0.000 1.405 133 W HN 0.606 nan 8.180 nan 0.000 0.513 134 T N 2.647 117.399 114.554 0.329 0.000 2.771 134 T HA 0.643 5.001 4.350 0.015 0.000 0.281 134 T C -0.404 174.388 174.700 0.153 0.000 0.982 134 T CA -0.388 61.827 62.100 0.192 0.000 0.978 134 T CB 0.801 69.759 68.868 0.150 0.000 0.930 134 T HN 0.461 nan 8.240 nan 0.000 0.447 135 A N 2.055 124.906 122.820 0.052 0.000 2.318 135 A HA 0.749 5.078 4.320 0.015 0.000 0.317 135 A C 1.130 178.677 177.584 -0.061 0.000 1.159 135 A CA -0.655 51.338 52.037 -0.073 0.000 0.799 135 A CB 0.812 19.722 19.000 -0.149 0.000 1.194 135 A HN 0.924 nan 8.150 nan 0.000 0.479 136 A N 2.138 124.914 122.820 -0.072 0.000 2.067 136 A HA 0.346 4.675 4.320 0.015 0.000 0.217 136 A C 0.650 178.231 177.584 -0.006 0.000 1.156 136 A CA 1.714 53.753 52.037 0.002 0.000 0.683 136 A CB -0.306 18.736 19.000 0.070 0.000 0.808 136 A HN 0.953 nan 8.150 nan 0.000 0.455 137 D N -4.596 115.763 120.400 -0.068 0.000 2.677 137 D HA 0.294 4.943 4.640 0.015 0.000 0.298 137 D C 0.559 176.786 176.300 -0.121 0.000 1.250 137 D CA -0.698 53.280 54.000 -0.037 0.000 0.888 137 D CB -0.133 40.713 40.800 0.077 0.000 1.397 137 D HN -0.185 nan 8.370 nan 0.000 0.461 138 M N 0.065 119.601 119.600 -0.107 0.000 2.117 138 M HA -0.035 4.454 4.480 0.015 0.000 0.262 138 M C 2.042 178.180 176.300 -0.270 0.000 1.065 138 M CA 1.937 57.139 55.300 -0.164 0.000 1.114 138 M CB -1.243 31.279 32.600 -0.130 0.000 1.361 138 M HN 0.711 nan 8.290 nan 0.000 0.408 139 A N 0.373 123.010 122.820 -0.305 0.000 1.883 139 A HA -0.102 4.227 4.320 0.015 0.000 0.217 139 A C 2.370 179.700 177.584 -0.424 0.000 1.186 139 A CA 2.373 54.147 52.037 -0.439 0.000 0.624 139 A CB -0.986 17.670 19.000 -0.573 0.000 0.822 139 A HN 0.508 nan 8.150 nan 0.000 0.444 140 A N -1.076 121.451 122.820 -0.488 0.000 2.015 140 A HA -0.142 4.187 4.320 0.015 0.000 0.219 140 A C 2.042 179.284 177.584 -0.569 0.000 1.163 140 A CA 1.447 52.949 52.037 -0.890 0.000 0.646 140 A CB -0.432 17.896 19.000 -1.119 0.000 0.806 140 A HN 0.589 nan 8.150 nan 0.000 0.448 141 Q N -0.038 119.527 119.800 -0.391 0.000 2.135 141 Q HA -0.169 4.180 4.340 0.015 0.000 0.204 141 Q C 2.087 177.886 176.000 -0.336 0.000 0.981 141 Q CA 1.495 57.120 55.803 -0.298 0.000 0.856 141 Q CB -0.516 28.092 28.738 -0.216 0.000 0.902 141 Q HN 0.790 nan 8.270 nan 0.000 0.425 142 I N 0.681 121.000 120.570 -0.418 0.000 2.163 142 I HA -0.273 3.905 4.170 0.015 0.000 0.243 142 I C 2.268 178.132 176.117 -0.421 0.000 1.085 142 I CA 1.454 62.488 61.300 -0.444 0.000 1.347 142 I CB -0.602 36.977 38.000 -0.701 0.000 1.044 142 I HN 0.166 nan 8.210 nan 0.000 0.408 143 T N 0.274 114.530 114.554 -0.497 0.000 2.674 143 T HA -0.231 4.127 4.350 0.015 0.000 0.265 143 T C 1.961 176.136 174.700 -0.875 0.000 1.039 143 T CA 1.632 63.309 62.100 -0.705 0.000 1.150 143 T CB -0.334 68.081 68.868 -0.755 0.000 0.864 143 T HN 0.290 nan 8.240 nan 0.000 0.427 144 R N 0.977 121.066 120.500 -0.685 0.000 2.115 144 R HA -0.151 4.197 4.340 0.015 0.000 0.239 144 R C 2.569 178.724 176.300 -0.242 0.000 1.133 144 R CA 1.781 57.593 56.100 -0.481 0.000 0.935 144 R CB -0.187 29.963 30.300 -0.251 0.000 0.853 144 R HN 0.278 nan 8.270 nan 0.000 0.433 145 R N 0.167 120.556 120.500 -0.186 0.000 2.103 145 R HA -0.187 4.162 4.340 0.015 0.000 0.242 145 R C 2.478 178.752 176.300 -0.042 0.000 1.142 145 R CA 2.148 58.196 56.100 -0.085 0.000 0.960 145 R CB -0.246 29.993 30.300 -0.103 0.000 0.858 145 R HN 0.247 nan 8.270 nan 0.000 0.439 146 K N -0.570 119.773 120.400 -0.095 0.000 2.057 146 K HA -0.178 4.150 4.320 0.015 0.000 0.207 146 K C 1.682 178.416 176.600 0.223 0.000 1.049 146 K CA 1.488 57.791 56.287 0.026 0.000 0.931 146 K CB -0.009 32.483 32.500 -0.013 0.000 0.714 146 K HN 0.187 nan 8.250 nan 0.000 0.440 147 W N 1.355 122.592 121.300 -0.104 0.000 2.476 147 W HA 0.033 4.701 4.660 0.014 0.000 0.281 147 W C 1.683 178.252 176.519 0.084 0.000 1.230 147 W CA 0.298 57.603 57.345 -0.066 0.000 1.287 147 W CB -0.604 28.662 29.460 -0.324 0.000 1.108 147 W HN 0.208 nan 8.180 nan 0.000 0.567 148 E N 0.074 120.451 120.200 0.295 0.000 2.058 148 E HA -0.246 4.113 4.350 0.015 0.000 0.194 148 E C 2.094 178.804 176.600 0.184 0.000 0.997 148 E CA 1.375 57.937 56.400 0.270 0.000 0.801 148 E CB -0.350 29.471 29.700 0.202 0.000 0.746 148 E HN 0.292 nan 8.360 nan 0.000 0.450 149 Q N 0.113 119.995 119.800 0.137 0.000 2.084 149 Q HA -0.135 4.213 4.340 0.015 0.000 0.202 149 Q C 2.386 178.443 176.000 0.095 0.000 0.978 149 Q CA 1.764 57.624 55.803 0.095 0.000 0.844 149 Q CB -0.127 28.652 28.738 0.068 0.000 0.898 149 Q HN 0.256 nan 8.270 nan 0.000 0.426 150 S N -1.267 114.504 115.700 0.118 0.000 2.558 150 S HA 0.122 4.601 4.470 0.015 0.000 0.217 150 S C 1.289 175.929 174.600 0.066 0.000 0.975 150 S CA 0.637 58.882 58.200 0.074 0.000 0.912 150 S CB 0.285 63.520 63.200 0.058 0.000 0.776 150 S HN 0.491 nan 8.310 nan 0.000 0.526 151 G N 0.926 109.802 108.800 0.126 0.000 2.221 151 G HA2 -0.219 3.750 3.960 0.015 0.000 0.265 151 G HA3 -0.219 3.750 3.960 0.015 0.000 0.265 151 G C 0.901 175.878 174.900 0.129 0.000 1.041 151 G CA 0.223 45.405 45.100 0.137 0.000 0.807 151 G HN 1.186 nan 8.290 nan 0.000 0.502 152 A N -0.335 122.574 122.820 0.148 0.000 1.978 152 A HA 0.287 4.615 4.320 0.015 0.000 0.220 152 A C 2.827 180.544 177.584 0.222 0.000 1.170 152 A CA 2.373 54.419 52.037 0.015 0.000 0.636 152 A CB -0.667 18.245 19.000 -0.147 0.000 0.810 152 A HN 1.894 nan 8.150 nan 0.000 0.448 153 A N -0.063 123.086 122.820 0.547 0.000 1.940 153 A HA -0.208 4.120 4.320 0.015 0.000 0.219 153 A C 1.877 179.572 177.584 0.185 0.000 1.176 153 A CA 1.727 54.011 52.037 0.410 0.000 0.631 153 A CB -0.528 18.566 19.000 0.156 0.000 0.814 153 A HN 0.663 nan 8.150 nan 0.000 0.446 154 E N -1.383 118.895 120.200 0.129 0.000 2.038 154 E HA -0.279 4.080 4.350 0.015 0.000 0.195 154 E C 1.953 178.584 176.600 0.051 0.000 1.000 154 E CA 1.604 58.046 56.400 0.071 0.000 0.803 154 E CB -0.360 29.375 29.700 0.059 0.000 0.750 154 E HN 0.920 nan 8.360 nan 0.000 0.448 155 H N -0.401 118.603 119.070 -0.110 0.000 2.352 155 H HA -0.193 4.372 4.556 0.015 0.000 0.299 155 H C 1.689 176.929 175.328 -0.147 0.000 1.097 155 H CA 1.839 57.769 56.048 -0.197 0.000 1.311 155 H CB -0.126 29.417 29.762 -0.365 0.000 1.377 155 H HN 0.148 nan 8.280 nan 0.000 0.504 156 Y N 0.987 121.328 120.300 0.068 0.000 2.114 156 Y HA -0.190 4.369 4.550 0.015 0.000 0.284 156 Y C 2.782 178.693 175.900 0.019 0.000 1.143 156 Y CA 1.676 59.791 58.100 0.024 0.000 1.135 156 Y CB -0.818 37.711 38.460 0.114 0.000 0.980 156 Y HN 0.226 nan 8.280 nan 0.000 0.499 157 K N 0.238 120.727 120.400 0.149 0.000 2.127 157 K HA -0.246 4.082 4.320 0.015 0.000 0.208 157 K C 2.195 178.805 176.600 0.016 0.000 1.047 157 K CA 1.495 57.813 56.287 0.052 0.000 0.927 157 K CB -0.340 32.170 32.500 0.017 0.000 0.716 157 K HN 0.279 nan 8.250 nan 0.000 0.450 158 A N 0.082 122.900 122.820 -0.003 0.000 1.930 158 A HA -0.164 4.165 4.320 0.015 0.000 0.217 158 A C 2.039 179.604 177.584 -0.032 0.000 1.175 158 A CA 1.347 53.366 52.037 -0.031 0.000 0.627 158 A CB -0.812 18.160 19.000 -0.046 0.000 0.815 158 A HN 0.619 nan 8.150 nan 0.000 0.443 159 Y N 0.503 120.710 120.300 -0.156 0.000 2.163 159 Y HA -0.139 4.420 4.550 0.015 0.000 0.288 159 Y C 1.906 177.772 175.900 -0.057 0.000 1.136 159 Y CA 1.882 59.906 58.100 -0.127 0.000 1.147 159 Y CB -0.335 38.024 38.460 -0.168 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.140 121.328 121.223 -0.058 0.000 2.046 160 L HA -0.195 4.153 4.340 0.015 0.000 0.208 160 L C 2.326 179.084 176.870 -0.186 0.000 1.077 160 L CA 1.885 56.639 54.840 -0.143 0.000 0.747 160 L CB -0.501 41.576 42.059 0.030 0.000 0.896 160 L HN 0.286 nan 8.230 nan 0.000 0.432 161 E N -0.630 119.497 120.200 -0.122 0.000 2.285 161 E HA -0.058 4.301 4.350 0.015 0.000 0.194 161 E C 1.745 178.267 176.600 -0.130 0.000 0.997 161 E CA 0.693 57.029 56.400 -0.106 0.000 0.845 161 E CB 0.086 29.747 29.700 -0.065 0.000 0.782 161 E HN 0.555 nan 8.360 nan 0.000 0.491 162 G N 0.735 109.443 108.800 -0.153 0.000 2.508 162 G HA2 -0.105 3.864 3.960 0.015 0.000 0.217 162 G HA3 -0.105 3.864 3.960 0.015 0.000 0.217 162 G C 1.119 175.923 174.900 -0.159 0.000 2.004 162 G CA 0.029 45.052 45.100 -0.128 0.000 0.750 162 G HN 0.099 nan 8.290 nan 0.000 0.730 163 E N -0.481 119.636 120.200 -0.139 0.000 2.086 163 E HA -0.230 4.128 4.350 0.015 0.000 0.200 163 E C 2.434 178.955 176.600 -0.131 0.000 1.012 163 E CA 1.593 57.975 56.400 -0.030 0.000 0.812 163 E CB -0.318 29.391 29.700 0.014 0.000 0.743 163 E HN 0.341 nan 8.360 nan 0.000 0.453 164 c N -0.391 117.863 118.600 -0.577 0.000 2.413 164 c HA -0.127 4.452 4.570 0.015 0.000 0.277 164 c C 2.651 176.610 174.090 -0.218 0.000 1.228 164 c CA 1.149 57.196 56.329 -0.470 0.000 1.731 164 c CB -0.921 41.174 42.510 -0.692 0.000 2.042 164 c HN 0.378 nan 8.230 nan 0.000 0.468 165 V N 0.551 120.300 119.914 -0.275 0.000 2.261 165 V HA -0.202 3.927 4.120 0.015 0.000 0.246 165 V C 2.410 178.180 176.094 -0.541 0.000 1.047 165 V CA 2.462 64.545 62.300 -0.362 0.000 1.015 165 V CB -0.885 30.741 31.823 -0.328 0.000 0.642 165 V HN 0.584 nan 8.190 nan 0.000 0.446 166 E N -1.209 118.762 120.200 -0.380 0.000 2.118 166 E HA -0.254 4.105 4.350 0.015 0.000 0.195 166 E C 2.007 178.348 176.600 -0.431 0.000 0.992 166 E CA 1.891 58.059 56.400 -0.387 0.000 0.804 166 E CB -0.178 29.370 29.700 -0.254 0.000 0.741 166 E HN 0.732 nan 8.360 nan 0.000 0.458 167 W N 0.002 121.103 121.300 -0.333 0.000 2.523 167 W HA 0.036 4.705 4.660 0.014 0.000 0.278 167 W C 1.982 178.043 176.519 -0.763 0.000 1.236 167 W CA -0.141 56.901 57.345 -0.505 0.000 1.306 167 W CB -0.362 28.877 29.460 -0.368 0.000 1.101 167 W HN 0.102 nan 8.180 nan 0.000 0.577 168 L N 0.113 121.199 121.223 -0.229 0.000 2.042 168 L HA -0.235 4.113 4.340 0.015 0.000 0.210 168 L C 2.234 178.969 176.870 -0.225 0.000 1.076 168 L CA 2.201 56.944 54.840 -0.162 0.000 0.749 168 L CB -1.235 40.770 42.059 -0.089 0.000 0.893 168 L HN 0.154 nan 8.230 nan 0.000 0.432 169 H N -1.001 117.875 119.070 -0.323 0.000 2.289 169 H HA -0.223 4.342 4.556 0.015 0.000 0.296 169 H C 2.384 177.577 175.328 -0.226 0.000 1.091 169 H CA 1.361 57.246 56.048 -0.270 0.000 1.274 169 H CB -0.024 29.702 29.762 -0.059 0.000 1.364 169 H HN 0.323 nan 8.280 nan 0.000 0.490 170 R N 0.504 120.893 120.500 -0.185 0.000 2.083 170 R HA -0.201 4.148 4.340 0.015 0.000 0.237 170 R C 1.861 178.113 176.300 -0.079 0.000 1.137 170 R CA 1.807 57.780 56.100 -0.212 0.000 0.951 170 R CB -0.203 29.836 30.300 -0.436 0.000 0.851 170 R HN 0.324 nan 8.270 nan 0.000 0.434 171 Y N 0.638 120.922 120.300 -0.028 0.000 2.242 171 Y HA -0.122 4.437 4.550 0.015 0.000 0.291 171 Y C 2.160 177.757 175.900 -0.505 0.000 1.137 171 Y CA 0.694 58.700 58.100 -0.156 0.000 1.181 171 Y CB -0.637 37.784 38.460 -0.065 0.000 0.989 171 Y HN 0.054 nan 8.280 nan 0.000 0.527 172 L N -0.119 120.924 121.223 -0.301 0.000 2.083 172 L HA -0.228 4.121 4.340 0.015 0.000 0.209 172 L C 2.234 178.967 176.870 -0.229 0.000 1.083 172 L CA 1.523 56.107 54.840 -0.427 0.000 0.752 172 L CB -0.440 41.181 42.059 -0.730 0.000 0.899 172 L HN 0.160 nan 8.230 nan 0.000 0.433 173 K N -0.386 119.965 120.400 -0.082 0.000 2.025 173 K HA -0.103 4.226 4.320 0.015 0.000 0.207 173 K C 1.899 178.456 176.600 -0.073 0.000 1.049 173 K CA 1.280 57.556 56.287 -0.018 0.000 0.933 173 K CB -0.236 32.278 32.500 0.023 0.000 0.714 173 K HN 0.196 nan 8.250 nan 0.000 0.438 174 N N 0.459 119.114 118.700 -0.076 0.000 2.188 174 N HA -0.077 4.672 4.740 0.015 0.000 0.184 174 N C 1.119 176.584 175.510 -0.075 0.000 1.018 174 N CA 1.261 54.314 53.050 0.004 0.000 0.858 174 N CB -0.186 38.410 38.487 0.182 0.000 0.989 174 N HN 0.265 nan 8.380 nan 0.000 0.426 175 G N 0.295 108.821 108.800 -0.457 0.000 4.699 175 G HA2 0.059 4.028 3.960 0.015 0.000 0.308 175 G HA3 0.059 4.028 3.960 0.015 0.000 0.308 175 G C 0.736 175.361 174.900 -0.457 0.000 1.399 175 G CA -0.501 44.181 45.100 -0.697 0.000 1.221 175 G HN 0.170 nan 8.290 nan 0.000 0.596 176 N N 1.284 119.857 118.700 -0.212 0.000 2.084 176 N HA -0.132 4.617 4.740 0.015 0.000 0.190 176 N C 2.103 177.568 175.510 -0.075 0.000 1.030 176 N CA 1.265 54.243 53.050 -0.120 0.000 0.849 176 N CB 0.212 38.670 38.487 -0.048 0.000 1.012 176 N HN 0.355 nan 8.380 nan 0.000 0.423 177 A N -0.513 122.277 122.820 -0.050 0.000 2.327 177 A HA 0.162 4.491 4.320 0.015 0.000 0.228 177 A C 1.238 178.816 177.584 -0.010 0.000 1.275 177 A CA 0.297 52.327 52.037 -0.011 0.000 0.875 177 A CB 0.050 19.054 19.000 0.006 0.000 0.925 177 A HN 0.283 nan 8.150 nan 0.000 0.493 178 T N -1.192 113.333 114.554 -0.048 0.000 3.174 178 T HA 0.126 4.485 4.350 0.015 0.000 0.252 178 T C 1.374 176.044 174.700 -0.050 0.000 0.984 178 T CA 0.152 62.225 62.100 -0.045 0.000 1.113 178 T CB -0.101 68.760 68.868 -0.012 0.000 1.088 178 T HN 0.177 nan 8.240 nan 0.000 0.442 179 L N 1.121 122.297 121.223 -0.079 0.000 2.131 179 L HA 0.240 4.589 4.340 0.015 0.000 0.206 179 L C 1.581 178.552 176.870 0.169 0.000 1.087 179 L CA 1.449 56.301 54.840 0.019 0.000 0.767 179 L CB -1.129 40.833 42.059 -0.162 0.000 0.917 179 L HN 0.237 nan 8.230 nan 0.000 0.441 180 L N -1.494 119.798 121.223 0.115 0.000 2.607 180 L HA 0.194 4.543 4.340 0.015 0.000 0.228 180 L C 1.073 178.045 176.870 0.171 0.000 1.123 180 L CA 0.381 55.349 54.840 0.213 0.000 0.890 180 L CB -0.473 41.691 42.059 0.174 0.000 1.103 180 L HN 0.043 nan 8.230 nan 0.000 0.468 181 R N -0.206 120.382 120.500 0.148 0.000 2.598 181 R HA 0.590 4.939 4.340 0.015 0.000 0.279 181 R C -0.219 176.207 176.300 0.209 0.000 0.984 181 R CA -0.194 55.986 56.100 0.133 0.000 0.999 181 R CB 1.297 31.648 30.300 0.086 0.000 1.114 181 R HN 0.187 nan 8.270 nan 0.000 0.493 182 T N -1.081 113.578 114.554 0.176 0.000 2.932 182 T HA 0.432 4.791 4.350 0.015 0.000 0.289 182 T C -0.904 173.916 174.700 0.200 0.000 1.039 182 T CA -1.015 61.217 62.100 0.220 0.000 1.024 182 T CB 1.754 70.671 68.868 0.081 0.000 1.090 182 T HN 0.381 nan 8.240 nan 0.000 0.496 183 D N 2.006 122.574 120.400 0.280 0.000 2.481 183 D HA 0.420 5.068 4.640 0.015 0.000 0.246 183 D C -0.264 176.205 176.300 0.283 0.000 1.109 183 D CA -0.404 53.749 54.000 0.255 0.000 0.845 183 D CB 1.885 42.860 40.800 0.292 0.000 1.160 183 D HN 0.681 nan 8.370 nan 0.000 0.534 184 S N 1.995 117.812 115.700 0.195 0.000 2.610 184 S HA 0.536 5.014 4.470 0.015 0.000 0.273 184 S C -2.362 172.429 174.600 0.318 0.000 1.274 184 S CA -1.340 56.979 58.200 0.198 0.000 1.023 184 S CB 1.128 64.378 63.200 0.084 0.000 0.962 184 S HN 0.270 nan 8.310 nan 0.000 0.523 185 P HA 0.216 nan 4.420 nan 0.000 0.271 185 P C -0.954 176.502 177.300 0.261 0.000 1.220 185 P CA -0.296 63.034 63.100 0.383 0.000 0.768 185 P CB 0.364 32.205 31.700 0.234 0.000 0.848 186 K N 2.045 122.610 120.400 0.274 0.000 2.297 186 K HA 0.530 4.858 4.320 0.015 0.000 0.286 186 K C 0.031 176.807 176.600 0.293 0.000 1.053 186 K CA -0.273 56.148 56.287 0.224 0.000 0.940 186 K CB 0.641 33.251 32.500 0.183 0.000 1.019 186 K HN 0.506 nan 8.250 nan 0.000 0.475 187 A N 3.839 126.809 122.820 0.250 0.000 2.355 187 A HA 0.666 4.995 4.320 0.015 0.000 0.324 187 A C -1.091 176.701 177.584 0.347 0.000 1.117 187 A CA -0.561 51.636 52.037 0.267 0.000 0.785 187 A CB 0.761 19.841 19.000 0.132 0.000 1.254 187 A HN 0.947 nan 8.150 nan 0.000 0.453 188 H N -1.455 117.738 119.070 0.206 0.000 2.950 188 H HA 0.574 5.138 4.556 0.013 0.000 0.307 188 H C -2.374 173.153 175.328 0.332 0.000 1.403 188 H CA -0.827 55.341 56.048 0.200 0.000 1.145 188 H CB 0.592 30.436 29.762 0.135 0.000 1.844 188 H HN 0.564 nan 8.280 nan 0.000 0.515 189 V N 2.081 122.200 119.914 0.341 0.000 2.444 189 V HA 0.385 4.514 4.120 0.015 0.000 0.294 189 V C 0.550 176.962 176.094 0.531 0.000 1.022 189 V CA -0.131 62.418 62.300 0.415 0.000 0.850 189 V CB 1.423 33.536 31.823 0.482 0.000 0.992 189 V HN 1.038 nan 8.190 nan 0.000 0.426 190 T N 1.128 115.913 114.554 0.385 0.000 2.927 190 T HA 0.651 5.009 4.350 0.015 0.000 0.281 190 T C -0.650 173.878 174.700 -0.286 0.000 0.998 190 T CA -0.490 61.703 62.100 0.155 0.000 1.019 190 T CB 1.528 70.449 68.868 0.088 0.000 1.061 190 T HN 0.755 nan 8.240 nan 0.000 0.518 191 H N -0.074 118.518 119.070 -0.797 0.000 2.744 191 H HA 0.457 5.026 4.556 0.022 0.000 0.339 191 H C -1.295 173.577 175.328 -0.760 0.000 1.004 191 H CA -0.614 54.837 56.048 -0.994 0.000 1.257 191 H CB 0.853 29.577 29.762 -1.731 0.000 1.552 191 H HN 0.889 nan 8.280 nan 0.000 0.522 192 H N 5.821 124.496 119.070 -0.658 0.000 2.854 192 H HA 0.242 4.808 4.556 0.017 0.000 0.275 192 H C -2.454 172.630 175.328 -0.406 0.000 1.198 192 H CA -2.225 53.598 56.048 -0.375 0.000 1.489 192 H CB 0.994 30.590 29.762 -0.276 0.000 1.519 192 H HN 0.544 nan 8.280 nan 0.000 0.503 193 P HA -0.038 nan 4.420 nan 0.000 0.269 193 P C 0.193 177.434 177.300 -0.098 0.000 1.205 193 P CA 0.306 63.336 63.100 -0.115 0.000 0.780 193 P CB 1.327 33.014 31.700 -0.021 0.000 0.858 194 R N 0.203 120.646 120.500 -0.095 0.000 3.467 194 R HA 0.427 4.775 4.340 0.015 0.000 0.202 194 R C 0.445 176.707 176.300 -0.064 0.000 1.167 194 R CA -0.331 55.716 56.100 -0.088 0.000 0.808 194 R CB 0.155 30.386 30.300 -0.116 0.000 1.357 194 R HN 0.537 nan 8.270 nan 0.000 0.429 195 S N 0.464 116.127 115.700 -0.062 0.000 2.695 195 S HA 0.141 4.620 4.470 0.015 0.000 0.250 195 S C 0.008 174.583 174.600 -0.041 0.000 1.355 195 S CA 0.099 58.271 58.200 -0.047 0.000 0.965 195 S CB -0.294 62.879 63.200 -0.045 0.000 0.987 195 S HN 0.651 nan 8.310 nan 0.000 0.576 196 K N -0.164 120.217 120.400 -0.032 0.000 2.436 196 K HA 0.449 4.778 4.320 0.015 0.000 0.282 196 K C 1.285 177.869 176.600 -0.028 0.000 1.044 196 K CA 0.131 56.403 56.287 -0.025 0.000 1.028 196 K CB -1.586 nan 32.500 nan 0.000 0.919 196 K HN 2.220 nan 8.250 nan 0.000 0.474 197 G N 1.542 110.328 108.800 -0.023 0.000 2.321 197 G HA2 -0.248 3.721 3.960 0.015 0.000 0.287 197 G HA3 -0.248 3.721 3.960 0.015 0.000 0.287 197 G C -0.076 174.802 174.900 -0.038 0.000 1.018 197 G CA 0.769 45.856 45.100 -0.022 0.000 0.855 197 G HN 0.881 nan 8.290 nan 0.000 0.507 198 E N -1.354 118.813 120.200 -0.056 0.000 2.275 198 E HA 0.597 4.956 4.350 0.015 0.000 0.270 198 E C 0.278 176.805 176.600 -0.122 0.000 0.882 198 E CA -0.527 55.818 56.400 -0.092 0.000 0.758 198 E CB 2.757 32.401 29.700 -0.093 0.000 1.195 198 E HN 0.653 nan 8.360 nan 0.000 0.419 199 V N -0.169 119.634 119.914 -0.185 0.000 3.229 199 V HA 0.785 4.914 4.120 0.015 0.000 0.310 199 V C -0.426 175.438 176.094 -0.383 0.000 1.206 199 V CA -0.365 61.747 62.300 -0.312 0.000 1.051 199 V CB 2.126 33.693 31.823 -0.426 0.000 1.183 199 V HN 0.583 nan 8.190 nan 0.000 0.466 200 T N 1.921 116.169 114.554 -0.510 0.000 2.928 200 T HA 0.572 4.931 4.350 0.015 0.000 0.296 200 T C -0.740 173.635 174.700 -0.542 0.000 1.000 200 T CA -0.233 61.608 62.100 -0.431 0.000 0.989 200 T CB 1.040 69.751 68.868 -0.262 0.000 1.005 200 T HN 0.677 nan 8.240 nan 0.000 0.442 201 L N 3.575 124.484 121.223 -0.523 0.000 2.288 201 L HA 0.514 4.863 4.340 0.015 0.000 0.283 201 L C 0.476 177.210 176.870 -0.225 0.000 1.072 201 L CA -0.680 53.913 54.840 -0.412 0.000 0.862 201 L CB 0.405 42.126 42.059 -0.563 0.000 1.245 201 L HN 0.331 nan 8.230 nan 0.000 0.432 202 R N 2.786 123.206 120.500 -0.133 0.000 2.202 202 R HA 0.309 4.657 4.340 0.015 0.000 0.334 202 R C -0.631 175.740 176.300 0.118 0.000 1.036 202 R CA -0.212 55.813 56.100 -0.125 0.000 0.878 202 R CB 0.853 30.930 30.300 -0.371 0.000 1.067 202 R HN 0.669 nan 8.270 nan 0.000 0.457 203 c N 6.314 125.091 118.600 0.296 0.000 2.350 203 c HA 0.636 5.215 4.570 0.015 0.000 0.348 203 c C -1.071 173.008 174.090 -0.018 0.000 1.260 203 c CA -0.742 55.725 56.329 0.230 0.000 1.966 203 c CB -0.320 42.233 42.510 0.073 0.000 2.380 203 c HN 0.920 nan 8.230 nan 0.000 0.535 204 W N 3.885 125.152 121.300 -0.055 0.000 2.606 204 W HA 0.640 5.307 4.660 0.012 0.000 0.332 204 W C -0.092 176.463 176.519 0.060 0.000 1.052 204 W CA -0.352 56.980 57.345 -0.022 0.000 1.223 204 W CB 1.716 30.973 29.460 -0.338 0.000 1.383 204 W HN 1.002 nan 8.180 nan 0.000 0.524 205 A N 4.199 127.271 122.820 0.421 0.000 2.343 205 A HA 0.921 5.250 4.320 0.015 0.000 0.316 205 A C -1.381 176.557 177.584 0.590 0.000 1.104 205 A CA -0.615 51.664 52.037 0.404 0.000 0.768 205 A CB 0.706 19.840 19.000 0.223 0.000 1.213 205 A HN 0.690 nan 8.150 nan 0.000 0.456 206 L N 1.196 122.745 121.223 0.544 0.000 2.354 206 L HA 0.723 5.072 4.340 0.015 0.000 0.264 206 L C 1.118 178.220 176.870 0.386 0.000 1.008 206 L CA -0.323 54.785 54.840 0.447 0.000 0.819 206 L CB 2.085 44.355 42.059 0.353 0.000 1.339 206 L HN 1.257 nan 8.230 nan 0.000 0.420 207 G N 1.534 110.452 108.800 0.197 0.000 2.198 207 G HA2 -0.295 3.674 3.960 0.015 0.000 0.260 207 G HA3 -0.295 3.674 3.960 0.015 0.000 0.260 207 G C -0.274 174.764 174.900 0.229 0.000 1.025 207 G CA 0.620 45.803 45.100 0.138 0.000 0.769 207 G HN 0.556 nan 8.290 nan 0.000 0.507 208 F N -1.556 118.573 119.950 0.298 0.000 2.403 208 F HA 0.871 5.407 4.527 0.015 0.000 0.326 208 F C -0.133 175.984 175.800 0.527 0.000 1.081 208 F CA -2.416 55.820 58.000 0.393 0.000 1.041 208 F CB 1.175 40.416 39.000 0.402 0.000 1.234 208 F HN 0.213 nan 8.300 nan 0.000 0.503 209 Y N 2.097 122.786 120.300 0.649 0.000 2.480 209 Y HA 0.499 5.058 4.550 0.014 0.000 0.329 209 Y C -2.952 173.272 175.900 0.540 0.000 1.127 209 Y CA -2.478 55.954 58.100 0.553 0.000 1.037 209 Y CB 2.150 40.817 38.460 0.345 0.000 1.320 209 Y HN 0.471 nan 8.280 nan 0.000 0.446 210 P HA 0.204 nan 4.420 nan 0.000 0.288 210 P C -0.139 177.153 177.300 -0.013 0.000 1.291 210 P CA 0.588 63.317 63.100 -0.618 0.000 0.766 210 P CB 0.693 32.078 31.700 -0.525 0.000 1.242 211 A N -1.317 121.308 122.820 -0.325 0.000 2.072 211 A HA -0.022 4.307 4.320 0.015 0.000 0.216 211 A C 0.925 178.405 177.584 -0.173 0.000 1.156 211 A CA 0.720 52.468 52.037 -0.482 0.000 0.701 211 A CB -1.101 17.148 19.000 -1.250 0.000 0.816 211 A HN 0.506 nan 8.150 nan 0.000 0.458 212 D N 0.007 120.294 120.400 -0.190 0.000 2.450 212 D HA 0.354 5.003 4.640 0.015 0.000 0.247 212 D C -0.475 175.634 176.300 -0.319 0.000 1.162 212 D CA 0.702 54.598 54.000 -0.174 0.000 0.879 212 D CB 0.210 40.952 40.800 -0.097 0.000 1.163 212 D HN 0.305 nan 8.370 nan 0.000 0.472 213 I N 1.567 121.953 120.570 -0.307 0.000 2.947 213 I HA 0.325 4.504 4.170 0.015 0.000 0.301 213 I C -1.386 174.607 176.117 -0.207 0.000 1.453 213 I CA -0.298 60.755 61.300 -0.412 0.000 0.984 213 I CB 2.210 39.689 38.000 -0.868 0.000 1.333 213 I HN 0.272 nan 8.210 nan 0.000 0.475 214 T N 5.766 120.250 114.554 -0.117 0.000 2.916 214 T HA 0.646 5.005 4.350 0.015 0.000 0.298 214 T C -1.206 173.526 174.700 0.053 0.000 1.031 214 T CA -0.443 61.633 62.100 -0.041 0.000 0.993 214 T CB 1.569 70.390 68.868 -0.078 0.000 1.045 214 T HN 0.334 nan 8.240 nan 0.000 0.454 215 L N 2.886 124.120 121.223 0.019 0.000 2.386 215 L HA 0.820 5.169 4.340 0.015 0.000 0.271 215 L C 0.288 177.183 176.870 0.041 0.000 0.993 215 L CA -0.908 53.944 54.840 0.020 0.000 0.819 215 L CB 2.334 44.377 42.059 -0.026 0.000 1.294 215 L HN 0.780 nan 8.230 nan 0.000 0.414 216 T N -2.553 112.020 114.554 0.031 0.000 2.906 216 T HA 0.628 4.987 4.350 0.015 0.000 0.295 216 T C -1.468 173.213 174.700 -0.031 0.000 1.075 216 T CA -0.672 61.470 62.100 0.070 0.000 1.005 216 T CB 1.595 70.544 68.868 0.134 0.000 1.136 216 T HN 0.445 nan 8.240 nan 0.000 0.498 217 W N 0.690 122.052 121.300 0.103 0.000 2.702 217 W HA 0.639 5.304 4.660 0.009 0.000 0.331 217 W C -0.004 176.586 176.519 0.117 0.000 1.049 217 W CA -0.539 56.880 57.345 0.122 0.000 1.230 217 W CB 2.273 31.814 29.460 0.134 0.000 1.408 217 W HN 0.743 nan 8.180 nan 0.000 0.492 218 Q N 2.327 122.371 119.800 0.407 0.000 2.413 218 Q HA 0.673 5.021 4.340 0.015 0.000 0.276 218 Q C -1.726 174.369 176.000 0.158 0.000 1.099 218 Q CA -1.296 54.639 55.803 0.221 0.000 0.814 218 Q CB 2.792 31.604 28.738 0.122 0.000 1.379 218 Q HN 0.463 nan 8.270 nan 0.000 0.436 219 L N 1.655 122.869 121.223 -0.015 0.000 2.441 219 L HA 0.525 4.874 4.340 0.015 0.000 0.270 219 L C 0.249 177.017 176.870 -0.170 0.000 0.973 219 L CA 1.245 55.910 54.840 -0.291 0.000 0.842 219 L CB 0.988 42.730 42.059 -0.529 0.000 1.239 219 L HN 0.890 nan 8.230 nan 0.000 0.406 220 N N 2.487 121.096 118.700 -0.150 0.000 2.932 220 N HA -0.141 4.608 4.740 0.015 0.000 0.227 220 N C 1.832 177.322 175.510 -0.033 0.000 0.854 220 N CA 2.235 55.238 53.050 -0.078 0.000 1.064 220 N CB -2.086 nan 38.487 nan 0.000 1.029 220 N HN 2.397 nan 8.380 nan 0.000 0.619 221 G N -1.839 106.950 108.800 -0.019 0.000 2.738 221 G HA2 0.105 4.074 3.960 0.015 0.000 0.195 221 G HA3 0.105 4.074 3.960 0.015 0.000 0.195 221 G C -0.447 174.463 174.900 0.017 0.000 1.001 221 G CA 0.877 45.980 45.100 0.005 0.000 0.759 221 G HN 1.717 nan 8.290 nan 0.000 0.494 222 E N 1.789 121.996 120.200 0.013 0.000 2.046 222 E HA 0.438 4.796 4.350 0.015 0.000 0.279 222 E C -0.395 176.236 176.600 0.051 0.000 0.989 222 E CA -0.639 55.776 56.400 0.026 0.000 0.798 222 E CB 1.475 31.185 29.700 0.017 0.000 1.086 222 E HN 0.418 nan 8.360 nan 0.000 0.399 223 E N 3.112 123.348 120.200 0.061 0.000 2.608 223 E HA -0.047 4.311 4.350 0.015 0.000 0.259 223 E C -0.513 176.144 176.600 0.096 0.000 0.951 223 E CA 0.318 56.770 56.400 0.087 0.000 0.945 223 E CB 0.539 30.278 29.700 0.065 0.000 0.916 223 E HN 0.467 nan 8.360 nan 0.000 0.477 224 L N 4.008 125.318 121.223 0.145 0.000 2.264 224 L HA 0.176 4.525 4.340 0.015 0.000 0.289 224 L C 1.081 178.027 176.870 0.127 0.000 1.044 224 L CA -0.173 54.752 54.840 0.142 0.000 0.807 224 L CB 1.345 43.523 42.059 0.197 0.000 1.192 224 L HN 0.667 nan 8.230 nan 0.000 0.425 225 T N -0.761 113.843 114.554 0.082 0.000 3.056 225 T HA 0.120 4.479 4.350 0.015 0.000 0.243 225 T C 0.753 175.482 174.700 0.049 0.000 0.995 225 T CA 0.323 62.460 62.100 0.062 0.000 1.091 225 T CB 0.052 68.942 68.868 0.036 0.000 0.990 225 T HN 0.536 nan 8.240 nan 0.000 0.464 226 Q N 0.668 120.492 119.800 0.040 0.000 2.227 226 Q HA 0.545 4.894 4.340 0.015 0.000 0.245 226 Q C 0.690 176.706 176.000 0.026 0.000 0.926 226 Q CA 0.717 56.536 55.803 0.027 0.000 0.895 226 Q CB -0.542 nan 28.738 nan 0.000 1.230 226 Q HN 0.908 nan 8.270 nan 0.000 0.450 227 D N -1.118 119.290 120.400 0.012 0.000 2.505 227 D HA -0.148 4.501 4.640 0.015 0.000 0.175 227 D C 0.532 176.826 176.300 -0.010 0.000 0.932 227 D CA 1.231 55.228 54.000 -0.004 0.000 1.006 227 D CB -2.354 nan 40.800 nan 0.000 1.060 227 D HN 1.589 nan 8.370 nan 0.000 0.471 228 M N 0.265 119.875 119.600 0.017 0.000 2.363 228 M HA 0.633 5.121 4.480 0.015 0.000 0.343 228 M C -0.492 175.837 176.300 0.049 0.000 1.165 228 M CA -0.421 54.903 55.300 0.040 0.000 1.046 228 M CB 1.922 34.581 32.600 0.098 0.000 1.648 228 M HN 0.275 nan 8.290 nan 0.000 0.452 229 E N 3.635 123.888 120.200 0.088 0.000 2.158 229 E HA 0.511 4.869 4.350 0.015 0.000 0.271 229 E C -2.073 174.554 176.600 0.046 0.000 0.911 229 E CA -0.766 55.686 56.400 0.086 0.000 0.767 229 E CB 1.507 31.314 29.700 0.178 0.000 1.120 229 E HN 0.742 nan 8.360 nan 0.000 0.405 230 L N 4.933 126.086 121.223 -0.118 0.000 2.342 230 L HA 0.512 4.861 4.340 0.015 0.000 0.271 230 L C -0.857 175.717 176.870 -0.493 0.000 1.008 230 L CA -0.900 53.786 54.840 -0.257 0.000 0.818 230 L CB 1.904 43.880 42.059 -0.139 0.000 1.296 230 L HN 0.517 nan 8.230 nan 0.000 0.427 231 V N -0.197 119.277 119.914 -0.734 0.000 2.881 231 V HA 0.686 4.815 4.120 0.015 0.000 0.316 231 V C -0.350 175.532 176.094 -0.354 0.000 1.070 231 V CA -0.896 61.020 62.300 -0.639 0.000 0.976 231 V CB 1.681 32.922 31.823 -0.969 0.000 1.038 231 V HN 0.744 nan 8.190 nan 0.000 0.446 232 E N 1.494 121.555 120.200 -0.232 0.000 2.344 232 E HA 0.308 4.666 4.350 0.015 0.000 0.270 232 E C 0.239 176.788 176.600 -0.085 0.000 1.021 232 E CA 0.080 56.401 56.400 -0.132 0.000 0.887 232 E CB 0.260 29.905 29.700 -0.091 0.000 0.997 232 E HN 0.826 nan 8.360 nan 0.000 0.429 233 T N 4.363 118.894 114.554 -0.037 0.000 2.819 233 T HA -0.012 4.347 4.350 0.015 0.000 0.282 233 T C 0.196 174.960 174.700 0.106 0.000 1.013 233 T CA 0.500 62.637 62.100 0.061 0.000 1.159 233 T CB -0.203 68.688 68.868 0.038 0.000 1.007 233 T HN 0.442 nan 8.240 nan 0.000 0.514 234 R N 3.250 123.870 120.500 0.200 0.000 2.750 234 R HA 0.623 4.972 4.340 0.015 0.000 0.281 234 R C -3.231 173.243 176.300 0.290 0.000 0.972 234 R CA -2.578 53.641 56.100 0.198 0.000 0.912 234 R CB 1.317 31.683 30.300 0.110 0.000 1.187 234 R HN 0.235 nan 8.270 nan 0.000 0.464 235 P HA 0.070 nan 4.420 nan 0.000 0.276 235 P C -0.133 177.070 177.300 -0.163 0.000 1.235 235 P CA -0.198 62.769 63.100 -0.221 0.000 0.772 235 P CB 1.635 33.244 31.700 -0.152 0.000 0.871 236 A N 3.122 125.790 122.820 -0.255 0.000 2.119 236 A HA 0.301 4.630 4.320 0.015 0.000 0.216 236 A C 1.676 179.191 177.584 -0.115 0.000 1.152 236 A CA 1.358 53.319 52.037 -0.127 0.000 0.708 236 A CB -1.152 17.781 19.000 -0.112 0.000 0.805 236 A HN 0.682 nan 8.150 nan 0.000 0.460 237 G N -0.016 108.683 108.800 -0.167 0.000 2.238 237 G HA2 -0.251 3.717 3.960 0.015 0.000 0.217 237 G HA3 -0.251 3.717 3.960 0.015 0.000 0.217 237 G C 0.345 175.178 174.900 -0.111 0.000 0.996 237 G CA 0.716 45.747 45.100 -0.115 0.000 0.632 237 G HN 0.816 nan 8.290 nan 0.000 0.503 238 D N -0.086 120.238 120.400 -0.128 0.000 2.462 238 D HA 0.455 5.104 4.640 0.015 0.000 0.221 238 D C 1.629 177.861 176.300 -0.113 0.000 1.173 238 D CA 0.503 54.445 54.000 -0.096 0.000 0.831 238 D CB -0.210 40.549 40.800 -0.068 0.000 1.001 238 D HN 1.588 nan 8.370 nan 0.000 0.499 239 G N 0.076 108.774 108.800 -0.170 0.000 2.213 239 G HA2 -0.250 3.718 3.960 0.015 0.000 0.236 239 G HA3 -0.250 3.718 3.960 0.015 0.000 0.236 239 G C 0.520 175.301 174.900 -0.197 0.000 0.991 239 G CA 0.352 45.352 45.100 -0.166 0.000 0.629 239 G HN 0.775 nan 8.290 nan 0.000 0.517 240 T N -1.461 112.929 114.554 -0.273 0.000 2.922 240 T HA 0.820 5.179 4.350 0.015 0.000 0.281 240 T C -0.352 173.939 174.700 -0.681 0.000 1.005 240 T CA -0.788 61.160 62.100 -0.253 0.000 0.982 240 T CB 2.247 71.059 68.868 -0.093 0.000 1.158 240 T HN 0.460 nan 8.240 nan 0.000 0.566 241 F N -0.262 119.415 119.950 -0.456 0.000 2.599 241 F HA 0.543 5.078 4.527 0.014 0.000 0.311 241 F C 0.040 175.376 175.800 -0.773 0.000 1.076 241 F CA -1.002 56.615 58.000 -0.639 0.000 0.937 241 F CB 2.549 41.114 39.000 -0.724 0.000 1.282 241 F HN 0.569 nan 8.300 nan 0.000 0.460 242 Q N 1.676 121.463 119.800 -0.022 0.000 2.387 242 Q HA 0.698 5.047 4.340 0.015 0.000 0.273 242 Q C -1.347 174.870 176.000 0.363 0.000 1.089 242 Q CA -1.315 54.641 55.803 0.255 0.000 0.824 242 Q CB 3.699 32.617 28.738 0.301 0.000 1.367 242 Q HN 0.528 nan 8.270 nan 0.000 0.443 243 K N 1.463 122.115 120.400 0.420 0.000 2.568 243 K HA 0.485 4.814 4.320 0.015 0.000 0.273 243 K C -1.975 174.718 176.600 0.155 0.000 0.951 243 K CA -0.614 55.780 56.287 0.179 0.000 0.854 243 K CB 2.099 34.693 32.500 0.155 0.000 1.424 243 K HN 0.816 nan 8.250 nan 0.000 0.427 244 W N 0.696 121.918 121.300 -0.131 0.000 3.062 244 W HA 0.818 5.488 4.660 0.017 0.000 0.336 244 W C -2.071 174.340 176.519 -0.179 0.000 1.224 244 W CA -1.098 56.057 57.345 -0.316 0.000 1.159 244 W CB 1.458 30.376 29.460 -0.902 0.000 1.454 244 W HN 0.684 nan 8.180 nan 0.000 0.569 245 A N 2.322 125.447 122.820 0.508 0.000 2.402 245 A HA 0.627 4.956 4.320 0.015 0.000 0.291 245 A C -0.763 177.211 177.584 0.650 0.000 1.051 245 A CA -0.315 52.023 52.037 0.502 0.000 0.716 245 A CB 1.376 20.570 19.000 0.324 0.000 1.223 245 A HN 0.914 nan 8.150 nan 0.000 0.425 246 S N 0.808 116.796 115.700 0.480 0.000 2.677 246 S HA 0.930 5.409 4.470 0.015 0.000 0.304 246 S C -0.273 174.243 174.600 -0.139 0.000 1.108 246 S CA -0.074 58.194 58.200 0.114 0.000 0.944 246 S CB 1.568 64.774 63.200 0.010 0.000 1.127 246 S HN 2.152 nan 8.310 nan 0.000 0.511 247 V N -2.089 117.560 119.914 -0.443 0.000 3.178 247 V HA 0.775 4.904 4.120 0.015 0.000 0.302 247 V C -0.953 174.874 176.094 -0.446 0.000 1.262 247 V CA -1.020 60.997 62.300 -0.472 0.000 1.030 247 V CB 1.171 32.542 31.823 -0.754 0.000 1.074 247 V HN 0.834 nan 8.190 nan 0.000 0.438 248 V N 1.985 121.697 119.914 -0.336 0.000 2.465 248 V HA 0.726 4.854 4.120 0.015 0.000 0.279 248 V C -0.096 175.751 176.094 -0.412 0.000 1.045 248 V CA -0.226 61.889 62.300 -0.308 0.000 0.938 248 V CB 1.300 33.013 31.823 -0.183 0.000 0.986 248 V HN 0.783 nan 8.190 nan 0.000 0.467 249 V N 6.748 126.403 119.914 -0.431 0.000 2.888 249 V HA 0.487 4.615 4.120 0.015 0.000 0.309 249 V C -2.571 173.366 176.094 -0.262 0.000 1.114 249 V CA -1.787 60.208 62.300 -0.508 0.000 0.940 249 V CB 3.117 34.481 31.823 -0.765 0.000 1.021 249 V HN 0.756 nan 8.190 nan 0.000 0.426 250 P HA 0.361 nan 4.420 nan 0.000 0.285 250 P C -0.137 177.148 177.300 -0.025 0.000 1.259 250 P CA -0.167 62.896 63.100 -0.061 0.000 0.794 250 P CB 0.634 32.330 31.700 -0.008 0.000 0.940 251 L N 2.334 123.550 121.223 -0.012 0.000 2.640 251 L HA 0.360 4.708 4.340 0.015 0.000 0.280 251 L C 1.642 178.533 176.870 0.036 0.000 1.229 251 L CA 1.164 56.016 54.840 0.020 0.000 0.919 251 L CB -1.873 nan 42.059 nan 0.000 1.168 251 L HN 0.859 nan 8.230 nan 0.000 0.496 252 G N 0.308 109.140 108.800 0.054 0.000 2.424 252 G HA2 0.057 4.026 3.960 0.015 0.000 0.207 252 G HA3 0.057 4.026 3.960 0.015 0.000 0.207 252 G C 1.033 175.995 174.900 0.103 0.000 1.061 252 G CA 0.641 45.782 45.100 0.068 0.000 0.657 252 G HN 2.104 nan 8.290 nan 0.000 0.508 253 K N 0.775 121.250 120.400 0.124 0.000 2.708 253 K HA 0.760 5.089 4.320 0.015 0.000 0.219 253 K C 1.559 178.337 176.600 0.296 0.000 1.068 253 K CA 1.757 58.174 56.287 0.216 0.000 1.212 253 K CB -0.961 nan 32.500 nan 0.000 0.978 253 K HN 1.288 nan 8.250 nan 0.000 0.475 254 E N 0.451 120.783 120.200 0.220 0.000 2.046 254 E HA -0.222 4.137 4.350 0.015 0.000 0.190 254 E C 2.025 178.833 176.600 0.347 0.000 0.982 254 E CA 1.117 57.674 56.400 0.263 0.000 0.800 254 E CB -0.506 nan 29.700 nan 0.000 0.756 254 E HN 0.552 nan 8.360 nan 0.000 0.449 255 Q N 0.828 120.792 119.800 0.272 0.000 2.173 255 Q HA -0.182 4.167 4.340 0.015 0.000 0.208 255 Q C 1.981 178.119 176.000 0.229 0.000 0.989 255 Q CA 1.583 57.522 55.803 0.226 0.000 0.872 255 Q CB -0.720 28.106 28.738 0.146 0.000 0.909 255 Q HN 0.731 nan 8.270 nan 0.000 0.420 256 N N -0.633 118.205 118.700 0.231 0.000 2.061 256 N HA -0.176 4.573 4.740 0.015 0.000 0.193 256 N C -0.232 175.325 175.510 0.079 0.000 1.030 256 N CA 0.811 53.910 53.050 0.082 0.000 0.856 256 N CB -0.073 38.371 38.487 -0.071 0.000 1.023 256 N HN 0.235 nan 8.380 nan 0.000 0.424 257 Y N 0.879 121.305 120.300 0.211 0.000 2.365 257 Y HA 0.152 4.707 4.550 0.009 0.000 0.340 257 Y C 0.554 176.775 175.900 0.536 0.000 1.016 257 Y CA -0.552 57.753 58.100 0.342 0.000 1.196 257 Y CB 0.988 39.581 38.460 0.222 0.000 1.167 257 Y HN -0.096 nan 8.280 nan 0.000 0.509 258 T N 0.367 115.217 114.554 0.493 0.000 2.829 258 T HA 0.483 4.842 4.350 0.015 0.000 0.280 258 T C -0.465 174.161 174.700 -0.123 0.000 0.999 258 T CA -0.921 61.296 62.100 0.195 0.000 0.983 258 T CB 1.094 70.013 68.868 0.085 0.000 0.968 258 T HN 0.783 nan 8.240 nan 0.000 0.446 259 c N 4.001 122.205 118.600 -0.661 0.000 2.370 259 c HA 0.770 5.349 4.570 0.015 0.000 0.354 259 c C -0.017 173.806 174.090 -0.446 0.000 1.218 259 c CA -0.631 55.093 56.329 -1.008 0.000 2.154 259 c CB -0.075 41.556 42.510 -1.464 0.000 2.391 259 c HN 1.049 nan 8.230 nan 0.000 0.540 260 R N 3.635 123.935 120.500 -0.333 0.000 2.599 260 R HA 0.694 5.043 4.340 0.015 0.000 0.295 260 R C -1.514 174.638 176.300 -0.247 0.000 0.963 260 R CA -0.639 55.299 56.100 -0.272 0.000 0.883 260 R CB 2.112 32.282 30.300 -0.218 0.000 1.171 260 R HN 0.616 nan 8.270 nan 0.000 0.450 261 V N 3.605 123.326 119.914 -0.321 0.000 2.384 261 V HA 0.351 4.480 4.120 0.015 0.000 0.287 261 V C -1.133 174.769 176.094 -0.319 0.000 1.020 261 V CA -0.832 61.343 62.300 -0.209 0.000 0.850 261 V CB 1.093 32.838 31.823 -0.131 0.000 0.987 261 V HN 0.608 nan 8.190 nan 0.000 0.436 262 Y N 4.204 124.454 120.300 -0.084 0.000 2.356 262 Y HA 0.715 5.274 4.550 0.015 0.000 0.334 262 Y C 0.045 175.933 175.900 -0.020 0.000 0.958 262 Y CA -0.371 57.700 58.100 -0.048 0.000 1.196 262 Y CB 0.992 39.420 38.460 -0.054 0.000 1.137 262 Y HN 0.740 nan 8.280 nan 0.000 0.485 263 H N 0.687 119.748 119.070 -0.015 0.000 2.996 263 H HA 0.315 4.880 4.556 0.014 0.000 0.368 263 H C 0.377 175.696 175.328 -0.015 0.000 1.185 263 H CA -1.404 54.608 56.048 -0.060 0.000 1.160 263 H CB 1.658 31.334 29.762 -0.143 0.000 1.820 263 H HN 0.679 nan 8.280 nan 0.000 0.547 264 E N 1.998 122.168 120.200 -0.051 0.000 2.160 264 E HA -0.105 4.254 4.350 0.015 0.000 0.195 264 E C 1.506 177.967 176.600 -0.231 0.000 0.991 264 E CA 1.335 57.646 56.400 -0.148 0.000 0.810 264 E CB 0.041 29.670 29.700 -0.118 0.000 0.742 264 E HN 0.763 nan 8.360 nan 0.000 0.466 265 G N 0.160 108.676 108.800 -0.472 0.000 2.712 265 G HA2 -0.035 3.934 3.960 0.015 0.000 0.212 265 G HA3 -0.035 3.934 3.960 0.015 0.000 0.212 265 G C 0.370 175.202 174.900 -0.113 0.000 1.142 265 G CA -0.210 44.740 45.100 -0.249 0.000 0.789 265 G HN -0.028 nan 8.290 nan 0.000 0.535 266 L N 1.686 122.850 121.223 -0.098 0.000 2.367 266 L HA 0.269 4.617 4.340 0.015 0.000 0.275 266 L C -0.613 176.239 176.870 -0.031 0.000 1.129 266 L CA -2.346 52.471 54.840 -0.039 0.000 0.839 266 L CB 1.252 43.294 42.059 -0.029 0.000 1.133 266 L HN -0.034 nan 8.230 nan 0.000 0.453 267 P HA -0.120 nan 4.420 nan 0.000 0.221 267 P C -0.191 177.098 177.300 -0.017 0.000 1.145 267 P CA 0.955 64.045 63.100 -0.015 0.000 0.795 267 P CB 0.410 32.103 31.700 -0.011 0.000 0.775 268 E N -2.324 117.859 120.200 -0.028 0.000 2.403 268 E HA 0.336 4.694 4.350 0.015 0.000 0.280 268 E C -3.339 173.212 176.600 -0.082 0.000 1.101 268 E CA -2.078 54.300 56.400 -0.037 0.000 0.856 268 E CB 0.230 29.910 29.700 -0.033 0.000 1.303 268 E HN -0.268 nan 8.360 nan 0.000 0.441 269 P HA 0.087 nan 4.420 nan 0.000 0.267 269 P C -0.663 176.478 177.300 -0.265 0.000 1.201 269 P CA -0.033 62.870 63.100 -0.328 0.000 0.775 269 P CB 0.401 31.790 31.700 -0.518 0.000 0.854 270 L N 1.490 122.525 121.223 -0.313 0.000 2.329 270 L HA 0.459 4.807 4.340 0.015 0.000 0.279 270 L C -0.127 176.621 176.870 -0.203 0.000 1.014 270 L CA -0.189 54.536 54.840 -0.191 0.000 0.814 270 L CB 1.758 43.737 42.059 -0.134 0.000 1.257 270 L HN 0.350 nan 8.230 nan 0.000 0.424 271 T N 4.484 118.959 114.554 -0.131 0.000 2.863 271 T HA 0.835 5.194 4.350 0.015 0.000 0.285 271 T C -1.125 173.533 174.700 -0.070 0.000 1.009 271 T CA -0.499 61.534 62.100 -0.112 0.000 0.989 271 T CB 1.829 70.649 68.868 -0.079 0.000 1.004 271 T HN 0.331 nan 8.240 nan 0.000 0.455 272 L N 0.207 121.388 121.223 -0.069 0.000 2.947 272 L HA 0.875 5.224 4.340 0.015 0.000 0.267 272 L C -1.130 175.759 176.870 0.031 0.000 1.004 272 L CA -1.317 53.516 54.840 -0.011 0.000 0.937 272 L CB 1.036 43.097 42.059 0.004 0.000 1.496 272 L HN 0.602 nan 8.230 nan 0.000 0.409 273 R N -0.995 119.579 120.500 0.123 0.000 2.870 273 R HA 0.512 4.861 4.340 0.015 0.000 0.262 273 R C -1.412 175.081 176.300 0.321 0.000 1.112 273 R CA -0.746 55.515 56.100 0.269 0.000 0.976 273 R CB 0.220 30.690 30.300 0.283 0.000 1.261 273 R HN 0.879 nan 8.270 nan 0.000 0.453 274 W N 1.173 122.599 121.300 0.211 0.000 2.231 274 W HA 0.311 4.975 4.660 0.007 0.000 0.341 274 W C -1.036 175.538 176.519 0.092 0.000 1.298 274 W CA 0.830 58.269 57.345 0.156 0.000 1.266 274 W CB 0.376 29.927 29.460 0.151 0.000 1.172 274 W HN 0.722 nan 8.180 nan 0.000 0.568 275 E N 6.737 126.388 120.200 -0.916 0.000 2.331 275 E HA 0.388 4.747 4.350 0.015 0.000 0.243 275 E C -2.542 173.235 176.600 -1.372 0.000 0.925 275 E CA -1.585 54.293 56.400 -0.869 0.000 0.760 275 E CB 0.932 nan 29.700 nan 0.000 1.254 275 E HN 0.353 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.715 63.100 -0.643 0.000 0.800 276 P CB 0.000 31.565 31.700 -0.225 0.000 0.726