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 3nzx_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.026 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 10 R N 0.289 120.771 120.500 -0.029 0.000 2.579 10 R HA 0.581 4.921 4.340 0.000 0.000 0.260 10 R C 0.344 176.636 176.300 -0.013 0.000 1.103 10 R CA -0.057 56.024 56.100 -0.031 0.000 0.942 10 R CB 1.281 31.532 30.300 -0.081 0.000 1.251 10 R HN 0.434 nan 8.270 nan 0.000 0.450 11 G N 1.229 110.033 108.800 0.006 0.000 2.641 11 G HA2 -0.194 3.766 3.960 0.000 0.000 0.310 11 G HA3 -0.194 3.766 3.960 0.000 0.000 0.310 11 G C 0.470 175.392 174.900 0.036 0.000 1.291 11 G CA 0.791 45.901 45.100 0.016 0.000 1.133 11 G HN 1.011 nan 8.290 nan 0.000 0.660 12 E N -2.184 117.994 120.200 -0.037 0.000 4.809 12 E HA -0.406 3.944 4.350 0.000 0.000 0.177 12 E C 0.684 177.266 176.600 -0.029 0.000 0.994 12 E CA 2.530 58.914 56.400 -0.027 0.000 1.398 12 E CB -0.661 29.024 29.700 -0.025 0.000 1.720 12 E HN 1.886 nan 8.360 nan 0.000 0.335 13 S N -2.193 113.537 115.700 0.051 0.000 2.539 13 S HA 0.198 4.668 4.470 0.000 0.000 0.280 13 S C -0.225 174.288 174.600 -0.144 0.000 0.679 13 S CA 0.046 58.196 58.200 -0.083 0.000 1.358 13 S CB -0.216 62.814 63.200 -0.283 0.000 1.669 13 S HN 0.384 nan 8.310 nan 0.000 0.458 14 D N -0.141 120.204 120.400 -0.092 0.000 5.051 14 D HA 0.122 4.762 4.640 0.000 0.000 0.132 14 D C -1.110 175.126 176.300 -0.106 0.000 0.634 14 D CA 1.032 54.998 54.000 -0.056 0.000 0.956 14 D CB -1.117 39.689 40.800 0.009 0.000 0.698 14 D HN 0.879 nan 8.370 nan 0.000 0.595 15 F N 0.321 120.322 119.950 0.085 0.000 2.608 15 F HA 0.510 5.037 4.527 0.000 0.000 0.309 15 F C 0.085 175.803 175.800 -0.138 0.000 1.103 15 F CA -0.600 57.359 58.000 -0.068 0.000 0.954 15 F CB 1.931 40.900 39.000 -0.052 0.000 1.267 15 F HN 0.247 nan 8.300 nan 0.000 0.444 16 S N 2.066 117.583 115.700 -0.305 0.000 2.632 16 S HA 0.446 4.916 4.470 0.000 0.000 0.267 16 S C -2.236 172.305 174.600 -0.097 0.000 1.276 16 S CA -1.120 56.778 58.200 -0.503 0.000 0.998 16 S CB 1.417 64.038 63.200 -0.966 0.000 0.953 16 S HN 0.394 nan 8.310 nan 0.000 0.547 17 P HA 0.005 nan 4.420 nan 0.000 0.236 17 P C 0.706 177.976 177.300 -0.049 0.000 1.172 17 P CA 0.642 63.743 63.100 0.001 0.000 0.759 17 P CB -0.475 31.251 31.700 0.044 0.000 0.843 18 S N -1.463 114.043 115.700 -0.323 0.000 2.845 18 S HA -0.036 4.434 4.470 0.000 0.000 0.246 18 S C 2.032 176.526 174.600 -0.177 0.000 0.987 18 S CA 0.594 58.686 58.200 -0.181 0.000 1.012 18 S CB -1.766 61.356 63.200 -0.129 0.000 0.793 18 S HN 0.353 nan 8.310 nan 0.000 0.544 19 G N 2.492 111.198 108.800 -0.156 0.000 2.793 19 G HA2 -0.533 3.427 3.960 0.000 0.000 0.240 19 G HA3 -0.533 3.427 3.960 0.000 0.000 0.240 19 G C 0.298 175.151 174.900 -0.078 0.000 1.022 19 G CA 1.032 45.984 45.100 -0.247 0.000 0.711 19 G HN 1.101 nan 8.290 nan 0.000 0.578 20 N N 0.461 119.165 118.700 0.007 0.000 1.997 20 N HA -0.009 4.731 4.740 0.000 0.000 0.270 20 N C 0.561 176.073 175.510 0.004 0.000 1.228 20 N CA 1.074 54.127 53.050 0.005 0.000 0.855 20 N CB -0.363 38.126 38.487 0.004 0.000 1.031 20 N HN 1.527 nan 8.380 nan 0.000 0.489 21 L N -1.665 119.534 121.223 -0.040 0.000 3.244 21 L HA -0.280 4.060 4.340 0.000 0.000 0.589 21 L C 0.786 177.536 176.870 -0.200 0.000 1.005 21 L CA 0.175 54.922 54.840 -0.155 0.000 1.258 21 L CB -1.131 40.869 42.059 -0.098 0.000 1.311 21 L HN 0.587 nan 8.230 nan 0.000 0.677 22 F N 0.466 120.271 119.950 -0.241 0.000 2.050 22 F HA -0.392 4.135 4.527 0.000 0.000 0.294 22 F C 2.436 177.735 175.800 -0.834 0.000 1.113 22 F CA 2.285 59.908 58.000 -0.628 0.000 1.225 22 F CB -0.286 38.397 39.000 -0.529 0.000 0.953 22 F HN 0.624 nan 8.300 nan 0.000 0.501 23 Q N 0.086 119.756 119.800 -0.217 0.000 2.181 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 23 Q C 2.487 178.378 176.000 -0.182 0.000 0.980 23 Q CA 1.545 57.239 55.803 -0.183 0.000 0.862 23 Q CB -0.789 27.866 28.738 -0.139 0.000 0.905 23 Q HN 0.385 nan 8.270 nan 0.000 0.429 24 V N 1.210 121.041 119.914 -0.139 0.000 2.453 24 V HA -0.173 3.947 4.120 0.000 0.000 0.247 24 V C 2.216 178.290 176.094 -0.032 0.000 1.048 24 V CA 1.413 63.664 62.300 -0.082 0.000 1.049 24 V CB -0.365 31.457 31.823 -0.000 0.000 0.672 24 V HN 0.237 nan 8.190 nan 0.000 0.457 25 E N -0.189 119.975 120.200 -0.060 0.000 2.047 25 E HA -0.174 4.176 4.350 0.000 0.000 0.191 25 E C 2.250 178.946 176.600 0.161 0.000 0.987 25 E CA 1.387 57.802 56.400 0.025 0.000 0.799 25 E CB -0.465 29.233 29.700 -0.002 0.000 0.752 25 E HN 0.647 nan 8.360 nan 0.000 0.449 26 Y N 1.291 121.627 120.300 0.060 0.000 2.256 26 Y HA -0.131 4.419 4.550 0.000 0.000 0.288 26 Y C 2.725 178.634 175.900 0.014 0.000 1.155 26 Y CA 0.688 58.814 58.100 0.044 0.000 1.203 26 Y CB -1.265 37.222 38.460 0.046 0.000 0.980 26 Y HN 0.000 nan 8.280 nan 0.000 0.530 27 S N -0.032 115.753 115.700 0.141 0.000 2.359 27 S HA -0.152 4.318 4.470 0.000 0.000 0.224 27 S C 2.048 176.691 174.600 0.072 0.000 1.035 27 S CA 1.046 59.282 58.200 0.059 0.000 1.018 27 S CB -0.390 62.799 63.200 -0.017 0.000 0.876 27 S HN 0.237 nan 8.310 nan 0.000 0.448 28 L N 2.115 123.386 121.223 0.080 0.000 2.127 28 L HA -0.001 4.339 4.340 0.000 0.000 0.211 28 L C 2.639 179.557 176.870 0.080 0.000 1.089 28 L CA 1.593 56.482 54.840 0.081 0.000 0.757 28 L CB -1.087 41.022 42.059 0.083 0.000 0.899 28 L HN 0.309 nan 8.230 nan 0.000 0.434 29 E N -0.468 119.789 120.200 0.094 0.000 2.051 29 E HA -0.167 4.183 4.350 0.000 0.000 0.192 29 E C 2.328 178.958 176.600 0.050 0.000 0.991 29 E CA 1.352 57.795 56.400 0.072 0.000 0.799 29 E CB -0.380 29.366 29.700 0.077 0.000 0.748 29 E HN 0.446 nan 8.360 nan 0.000 0.449 30 A N 1.354 124.206 122.820 0.052 0.000 1.908 30 A HA -0.174 4.146 4.320 0.000 0.000 0.218 30 A C 2.339 179.944 177.584 0.036 0.000 1.181 30 A CA 1.320 53.379 52.037 0.037 0.000 0.627 30 A CB -0.746 18.277 19.000 0.038 0.000 0.818 30 A HN 0.208 nan 8.150 nan 0.000 0.445 31 I N -0.731 119.867 120.570 0.046 0.000 2.454 31 I HA -0.250 3.920 4.170 0.000 0.000 0.254 31 I C 2.288 178.426 176.117 0.034 0.000 1.156 31 I CA 1.364 62.691 61.300 0.046 0.000 1.433 31 I CB -0.255 37.785 38.000 0.065 0.000 1.082 31 I HN 0.320 nan 8.210 nan 0.000 0.432 32 K N 0.741 121.161 120.400 0.033 0.000 2.148 32 K HA -0.062 4.258 4.320 0.000 0.000 0.204 32 K C 1.835 178.442 176.600 0.013 0.000 1.050 32 K CA 1.047 57.347 56.287 0.021 0.000 0.942 32 K CB -0.042 32.473 32.500 0.024 0.000 0.724 32 K HN 0.341 nan 8.250 nan 0.000 0.446 33 L N 0.592 121.823 121.223 0.015 0.000 2.552 33 L HA 0.035 4.375 4.340 0.000 0.000 0.227 33 L C 1.311 178.185 176.870 0.007 0.000 1.146 33 L CA -0.333 54.512 54.840 0.009 0.000 0.858 33 L CB -0.500 41.565 42.059 0.009 0.000 0.969 33 L HN 0.114 nan 8.230 nan 0.000 0.451 34 G N -0.503 108.303 108.800 0.010 0.000 2.616 34 G HA2 0.249 4.209 3.960 0.000 0.000 0.268 34 G HA3 0.249 4.209 3.960 0.000 0.000 0.268 34 G C -0.167 174.733 174.900 0.000 0.000 1.213 34 G CA -0.362 44.742 45.100 0.007 0.000 0.926 34 G HN 0.075 nan 8.290 nan 0.000 0.523 35 S N -0.348 115.351 115.700 -0.001 0.000 2.564 35 S HA 0.277 4.747 4.470 0.000 0.000 0.278 35 S C 0.735 175.328 174.600 -0.012 0.000 1.333 35 S CA -0.315 57.882 58.200 -0.005 0.000 1.048 35 S CB 0.857 64.055 63.200 -0.003 0.000 0.900 35 S HN 0.636 nan 8.310 nan 0.000 0.505 36 T N 3.094 117.637 114.554 -0.017 0.000 2.946 36 T HA 0.407 4.757 4.350 0.000 0.000 0.311 36 T C 0.160 174.841 174.700 -0.031 0.000 1.063 36 T CA -0.102 61.981 62.100 -0.028 0.000 1.139 36 T CB 0.340 69.191 68.868 -0.028 0.000 0.994 36 T HN 0.755 nan 8.240 nan 0.000 0.547 37 A N 3.235 126.027 122.820 -0.046 0.000 2.427 37 A HA 0.774 5.094 4.320 0.000 0.000 0.298 37 A C -0.859 176.682 177.584 -0.072 0.000 1.036 37 A CA -0.761 51.248 52.037 -0.048 0.000 0.701 37 A CB 1.049 20.025 19.000 -0.040 0.000 1.250 37 A HN 0.791 nan 8.150 nan 0.000 0.412 38 I N 1.230 121.764 120.570 -0.061 0.000 2.647 38 I HA 0.698 4.868 4.170 0.000 0.000 0.295 38 I C 0.382 176.466 176.117 -0.055 0.000 1.078 38 I CA -0.707 60.551 61.300 -0.071 0.000 1.048 38 I CB 2.826 40.795 38.000 -0.052 0.000 1.239 38 I HN 0.775 nan 8.210 nan 0.000 0.421 39 G N 6.001 114.764 108.800 -0.062 0.000 2.662 39 G HA2 0.793 4.753 3.960 0.000 0.000 0.302 39 G HA3 0.793 4.753 3.960 0.000 0.000 0.302 39 G C -1.218 173.672 174.900 -0.018 0.000 1.389 39 G CA -0.383 44.699 45.100 -0.031 0.000 0.998 39 G HN 0.414 nan 8.290 nan 0.000 0.502 40 I N 1.410 121.992 120.570 0.018 0.000 2.499 40 I HA 0.526 4.696 4.170 0.000 0.000 0.288 40 I C 0.100 176.270 176.117 0.089 0.000 1.048 40 I CA -0.958 60.385 61.300 0.071 0.000 1.062 40 I CB 2.074 40.146 38.000 0.119 0.000 1.238 40 I HN 0.599 nan 8.210 nan 0.000 0.426 41 A N 4.456 127.351 122.820 0.125 0.000 2.292 41 A HA 0.845 5.165 4.320 0.000 0.000 0.319 41 A C -0.005 177.731 177.584 0.254 0.000 1.206 41 A CA -0.359 51.762 52.037 0.140 0.000 0.835 41 A CB 1.008 20.070 19.000 0.104 0.000 1.164 41 A HN 0.786 nan 8.150 nan 0.000 0.505 42 T N -0.918 113.703 114.554 0.112 0.000 2.883 42 T HA 0.431 4.781 4.350 0.000 0.000 0.301 42 T C 0.184 174.898 174.700 0.024 0.000 1.158 42 T CA -0.813 61.342 62.100 0.092 0.000 1.007 42 T CB 1.329 70.200 68.868 0.006 0.000 1.186 42 T HN 0.490 nan 8.240 nan 0.000 0.499 43 K N 0.298 120.752 120.400 0.089 0.000 2.633 43 K HA -0.004 4.316 4.320 0.000 0.000 0.193 43 K C 1.000 177.662 176.600 0.102 0.000 1.033 43 K CA 0.948 57.337 56.287 0.170 0.000 0.980 43 K CB 0.008 32.592 32.500 0.139 0.000 0.800 43 K HN 0.650 nan 8.250 nan 0.000 0.493 44 E N -0.307 119.812 120.200 -0.136 0.000 2.562 44 E HA 0.139 4.489 4.350 0.000 0.000 0.214 44 E C 0.096 176.353 176.600 -0.571 0.000 0.979 44 E CA -0.350 55.931 56.400 -0.198 0.000 1.002 44 E CB 1.232 30.874 29.700 -0.097 0.000 1.048 44 E HN 0.327 nan 8.360 nan 0.000 0.488 45 G N 0.052 108.140 108.800 -1.186 0.000 2.347 45 G HA2 -0.028 3.932 3.960 0.000 0.000 0.477 45 G HA3 -0.028 3.932 3.960 0.000 0.000 0.477 45 G C -1.357 173.246 174.900 -0.495 0.000 1.349 45 G CA -0.984 43.384 45.100 -1.221 0.000 1.000 45 G HN -0.019 nan 8.290 nan 0.000 0.605 46 V N -0.202 119.599 119.914 -0.189 0.000 2.513 46 V HA 0.718 4.838 4.120 0.000 0.000 0.299 46 V C 0.346 176.434 176.094 -0.010 0.000 1.035 46 V CA -0.788 61.503 62.300 -0.016 0.000 0.889 46 V CB 1.635 33.519 31.823 0.101 0.000 0.988 46 V HN 0.841 nan 8.190 nan 0.000 0.440 47 V N 5.416 125.322 119.914 -0.013 0.000 2.483 47 V HA 0.548 4.668 4.120 0.000 0.000 0.295 47 V C -0.673 175.397 176.094 -0.040 0.000 1.035 47 V CA -0.604 61.664 62.300 -0.053 0.000 0.896 47 V CB 1.729 33.523 31.823 -0.048 0.000 0.986 47 V HN 0.573 nan 8.190 nan 0.000 0.447 48 L N 3.779 124.956 121.223 -0.077 0.000 2.376 48 L HA 0.872 5.212 4.340 0.000 0.000 0.275 48 L C 0.231 177.051 176.870 -0.083 0.000 0.987 48 L CA 0.217 55.035 54.840 -0.037 0.000 0.828 48 L CB 1.684 43.772 42.059 0.048 0.000 1.249 48 L HN 0.781 nan 8.230 nan 0.000 0.409 49 G N 2.606 111.371 108.800 -0.060 0.000 2.571 49 G HA2 0.731 4.691 3.960 0.000 0.000 0.304 49 G HA3 0.731 4.691 3.960 0.000 0.000 0.304 49 G C -1.473 173.405 174.900 -0.036 0.000 1.314 49 G CA -0.491 44.572 45.100 -0.061 0.000 0.975 49 G HN 0.661 nan 8.290 nan 0.000 0.485 50 V N -1.384 118.513 119.914 -0.028 0.000 3.114 50 V HA 0.766 4.886 4.120 0.000 0.000 0.308 50 V C -0.580 175.506 176.094 -0.013 0.000 1.168 50 V CA -1.236 61.054 62.300 -0.018 0.000 1.015 50 V CB 1.989 33.807 31.823 -0.009 0.000 1.050 50 V HN 0.856 nan 8.190 nan 0.000 0.433 51 E N 1.360 121.554 120.200 -0.011 0.000 2.089 51 E HA 0.331 4.681 4.350 0.000 0.000 0.284 51 E C 0.300 176.899 176.600 -0.003 0.000 1.023 51 E CA -0.579 55.817 56.400 -0.007 0.000 0.819 51 E CB 1.661 31.356 29.700 -0.008 0.000 1.076 51 E HN 0.707 nan 8.360 nan 0.000 0.396 52 K N 2.821 123.221 120.400 0.000 0.000 1.978 52 K HA -0.145 4.175 4.320 0.000 0.000 0.214 52 K C 0.468 177.069 176.600 0.003 0.000 1.049 52 K CA 1.470 57.759 56.287 0.003 0.000 0.939 52 K CB -0.117 32.386 32.500 0.005 0.000 0.721 52 K HN 0.674 nan 8.250 nan 0.000 0.441 53 R N -0.659 119.842 120.500 0.002 0.000 3.201 53 R HA -0.181 4.159 4.340 0.000 0.000 0.254 53 R C -1.119 175.182 176.300 0.003 0.000 0.978 53 R CA 0.132 56.233 56.100 0.002 0.000 0.661 53 R CB -1.860 28.440 30.300 0.000 0.000 1.170 53 R HN 0.312 nan 8.270 nan 0.000 0.430 54 A N 0.816 123.638 122.820 0.003 0.000 2.466 54 A HA 0.211 4.531 4.320 0.000 0.000 0.238 54 A C 1.433 179.019 177.584 0.003 0.000 1.074 54 A CA 0.565 52.604 52.037 0.004 0.000 0.774 54 A CB 0.338 19.341 19.000 0.004 0.000 1.015 54 A HN 0.699 nan 8.150 nan 0.000 0.498 55 T N -1.903 112.653 114.554 0.003 0.000 3.105 55 T HA 0.453 4.803 4.350 0.000 0.000 0.253 55 T C 0.237 174.938 174.700 0.002 0.000 1.047 55 T CA 0.424 62.526 62.100 0.003 0.000 0.944 55 T CB -0.377 68.493 68.868 0.003 0.000 1.016 55 T HN 1.418 nan 8.240 nan 0.000 0.544 56 S N 1.203 116.904 115.700 0.003 0.000 2.604 56 S HA 0.368 4.838 4.470 0.000 0.000 0.296 56 S C -2.510 172.091 174.600 0.003 0.000 1.097 56 S CA -0.858 57.344 58.200 0.003 0.000 0.883 56 S CB 1.723 64.924 63.200 0.003 0.000 1.081 56 S HN -0.067 nan 8.310 nan 0.000 0.448 57 P HA -0.053 nan 4.420 nan 0.000 0.220 57 P C 1.315 178.617 177.300 0.003 0.000 1.144 57 P CA 0.878 63.980 63.100 0.003 0.000 0.800 57 P CB 0.013 31.714 31.700 0.002 0.000 0.772 58 L N -1.265 119.960 121.223 0.003 0.000 2.492 58 L HA 0.066 4.406 4.340 0.000 0.000 0.223 58 L C 1.505 178.377 176.870 0.004 0.000 1.132 58 L CA -0.102 54.740 54.840 0.004 0.000 0.850 58 L CB -0.266 41.795 42.059 0.003 0.000 0.966 58 L HN 0.047 nan 8.230 nan 0.000 0.454 59 L N 2.024 123.250 121.223 0.004 0.000 2.361 59 L HA 0.113 4.453 4.340 0.000 0.000 0.278 59 L C 0.137 177.011 176.870 0.006 0.000 1.113 59 L CA 0.314 55.157 54.840 0.005 0.000 0.849 59 L CB 0.636 42.698 42.059 0.005 0.000 1.155 59 L HN 0.222 nan 8.230 nan 0.000 0.452 60 E N 3.382 123.586 120.200 0.007 0.000 1.881 60 E HA -0.058 4.292 4.350 0.000 0.000 0.264 60 E C 1.478 178.083 176.600 0.009 0.000 1.243 60 E CA 0.289 56.694 56.400 0.007 0.000 0.965 60 E CB 0.398 30.102 29.700 0.008 0.000 1.055 60 E HN 0.775 nan 8.360 nan 0.000 0.412 61 S N 3.344 119.049 115.700 0.008 0.000 2.409 61 S HA -0.268 4.202 4.470 0.000 0.000 0.237 61 S C 1.331 175.938 174.600 0.011 0.000 1.060 61 S CA 1.952 60.158 58.200 0.009 0.000 1.052 61 S CB -0.226 62.979 63.200 0.009 0.000 0.871 61 S HN 0.587 nan 8.310 nan 0.000 0.465 62 D N 1.628 122.035 120.400 0.013 0.000 2.363 62 D HA 0.031 4.671 4.640 0.000 0.000 0.226 62 D C 1.572 177.882 176.300 0.017 0.000 1.020 62 D CA 0.788 54.798 54.000 0.016 0.000 0.892 62 D CB -0.620 40.190 40.800 0.016 0.000 0.900 62 D HN 0.663 nan 8.370 nan 0.000 0.531 63 S N -0.355 115.354 115.700 0.014 0.000 2.577 63 S HA 0.135 4.605 4.470 0.000 0.000 0.219 63 S C 0.597 175.206 174.600 0.014 0.000 0.962 63 S CA -0.661 57.547 58.200 0.014 0.000 0.921 63 S CB -0.240 62.967 63.200 0.012 0.000 0.789 63 S HN 0.067 nan 8.310 nan 0.000 0.497 64 I N 2.943 123.522 120.570 0.014 0.000 2.291 64 I HA 0.349 4.519 4.170 0.000 0.000 0.292 64 I C 0.275 176.402 176.117 0.017 0.000 1.064 64 I CA 0.108 61.416 61.300 0.013 0.000 1.269 64 I CB 0.498 38.504 38.000 0.011 0.000 1.418 64 I HN 0.427 nan 8.210 nan 0.000 0.485 65 E N 6.786 126.996 120.200 0.017 0.000 2.167 65 E HA 0.217 4.567 4.350 0.000 0.000 0.247 65 E C 0.187 176.798 176.600 0.018 0.000 0.961 65 E CA -0.177 56.237 56.400 0.022 0.000 0.797 65 E CB 0.539 30.252 29.700 0.022 0.000 1.182 65 E HN 0.444 nan 8.360 nan 0.000 0.437 66 K N 2.957 123.369 120.400 0.020 0.000 2.358 66 K HA 0.299 4.619 4.320 0.000 0.000 0.200 66 K C 0.079 176.692 176.600 0.021 0.000 1.030 66 K CA 0.119 56.414 56.287 0.013 0.000 1.097 66 K CB 0.765 33.270 32.500 0.008 0.000 0.862 66 K HN 0.430 nan 8.250 nan 0.000 0.534 67 I N 2.109 122.707 120.570 0.047 0.000 2.439 67 I HA 0.201 4.371 4.170 0.000 0.000 0.285 67 I C -0.573 175.612 176.117 0.113 0.000 1.021 67 I CA -1.163 60.193 61.300 0.093 0.000 1.091 67 I CB 1.867 39.953 38.000 0.144 0.000 1.242 67 I HN -0.262 nan 8.210 nan 0.000 0.439 68 V N 1.969 121.889 119.914 0.009 0.000 3.040 68 V HA 0.573 4.693 4.120 0.000 0.000 0.312 68 V C -0.528 175.335 176.094 -0.385 0.000 1.115 68 V CA -0.781 61.477 62.300 -0.071 0.000 0.998 68 V CB 2.054 33.833 31.823 -0.072 0.000 1.042 68 V HN 0.818 nan 8.190 nan 0.000 0.433 69 E N 1.686 121.676 120.200 -0.350 0.000 2.194 69 E HA 0.319 4.669 4.350 0.000 0.000 0.284 69 E C -0.057 176.352 176.600 -0.319 0.000 1.035 69 E CA -0.745 55.326 56.400 -0.549 0.000 0.836 69 E CB 1.365 30.967 29.700 -0.163 0.000 1.070 69 E HN 0.666 nan 8.360 nan 0.000 0.401 70 I N 3.113 123.468 120.570 -0.359 0.000 2.296 70 I HA 0.092 4.262 4.170 0.000 0.000 0.242 70 I C 0.864 176.887 176.117 -0.155 0.000 1.087 70 I CA 0.984 62.148 61.300 -0.228 0.000 1.393 70 I CB -0.638 37.216 38.000 -0.243 0.000 1.093 70 I HN 0.604 nan 8.210 nan 0.000 0.421 71 D N -1.868 118.438 120.400 -0.157 0.000 2.677 71 D HA 0.242 4.882 4.640 0.000 0.000 0.298 71 D C 0.825 177.164 176.300 0.065 0.000 1.250 71 D CA -0.574 53.419 54.000 -0.011 0.000 0.888 71 D CB 1.392 42.236 40.800 0.073 0.000 1.397 71 D HN -0.241 nan 8.370 nan 0.000 0.461 72 R N -0.629 119.997 120.500 0.210 0.000 2.193 72 R HA -0.129 4.211 4.340 0.000 0.000 0.229 72 R C 1.112 177.596 176.300 0.308 0.000 1.110 72 R CA 1.331 57.574 56.100 0.238 0.000 0.988 72 R CB -0.128 30.288 30.300 0.194 0.000 0.871 72 R HN 0.442 nan 8.270 nan 0.000 0.458 73 H N -2.058 117.076 119.070 0.106 0.000 2.672 73 H HA 0.306 4.862 4.556 0.000 0.000 0.277 73 H C -0.080 175.327 175.328 0.132 0.000 1.074 73 H CA -0.320 55.814 56.048 0.143 0.000 1.173 73 H CB 0.116 29.955 29.762 0.129 0.000 1.558 73 H HN 0.038 nan 8.280 nan 0.000 0.539 74 I N 1.024 121.423 120.570 -0.283 0.000 2.548 74 I HA 0.500 4.670 4.170 0.000 0.000 0.287 74 I C -0.132 175.777 176.117 -0.347 0.000 1.103 74 I CA -0.921 60.199 61.300 -0.299 0.000 1.049 74 I CB 2.425 40.153 38.000 -0.452 0.000 1.232 74 I HN 0.216 nan 8.210 nan 0.000 0.429 75 G N 3.551 112.152 108.800 -0.332 0.000 2.600 75 G HA2 0.695 4.655 3.960 0.000 0.000 0.303 75 G HA3 0.695 4.655 3.960 0.000 0.000 0.303 75 G C -1.689 173.007 174.900 -0.340 0.000 1.253 75 G CA -0.635 43.969 45.100 -0.828 0.000 0.974 75 G HN 0.716 nan 8.290 nan 0.000 0.483 76 C N -0.100 119.010 119.300 -0.317 0.000 2.985 76 C HA 0.859 5.319 4.460 0.000 0.000 0.332 76 C C -0.204 174.759 174.990 -0.045 0.000 1.164 76 C CA 0.074 59.022 59.018 -0.117 0.000 1.347 76 C CB 0.485 28.143 27.740 -0.136 0.000 1.764 76 C HN 1.364 nan 8.230 nan 0.000 0.489 77 A N 6.759 129.579 122.820 -0.000 0.000 2.355 77 A HA 0.935 5.255 4.320 0.000 0.000 0.324 77 A C -0.452 177.132 177.584 -0.001 0.000 1.117 77 A CA -0.566 51.477 52.037 0.009 0.000 0.785 77 A CB 1.219 20.230 19.000 0.019 0.000 1.254 77 A HN 1.409 nan 8.150 nan 0.000 0.453 78 M N 0.320 119.917 119.600 -0.005 0.000 2.662 78 M HA 0.849 5.329 4.480 0.000 0.000 0.310 78 M C -0.590 175.710 176.300 0.000 0.000 1.204 78 M CA -0.560 54.737 55.300 -0.006 0.000 0.891 78 M CB 2.107 34.695 32.600 -0.020 0.000 1.732 78 M HN 0.630 nan 8.290 nan 0.000 0.467 79 S N 0.370 116.075 115.700 0.008 0.000 2.603 79 S HA 0.829 5.299 4.470 0.000 0.000 0.274 79 S C -0.460 174.152 174.600 0.020 0.000 1.168 79 S CA 0.584 58.790 58.200 0.009 0.000 0.963 79 S CB 1.298 64.500 63.200 0.003 0.000 1.078 79 S HN 1.693 nan 8.310 nan 0.000 0.477 80 G N 3.176 111.986 108.800 0.017 0.000 2.301 80 G HA2 -0.046 3.914 3.960 0.000 0.000 0.194 80 G HA3 -0.046 3.914 3.960 0.000 0.000 0.194 80 G C -1.187 173.726 174.900 0.022 0.000 1.266 80 G CA -0.546 44.568 45.100 0.024 0.000 1.210 80 G HN 1.023 nan 8.290 nan 0.000 0.524 81 L N 2.654 123.895 121.223 0.029 0.000 2.451 81 L HA 0.199 4.539 4.340 0.000 0.000 0.272 81 L C 2.457 179.343 176.870 0.027 0.000 1.258 81 L CA 0.555 55.412 54.840 0.029 0.000 1.132 81 L CB -0.138 41.944 42.059 0.038 0.000 1.361 81 L HN 0.883 nan 8.230 nan 0.000 0.438 82 T N -2.045 112.518 114.554 0.016 0.000 2.869 82 T HA -0.257 4.093 4.350 0.000 0.000 0.270 82 T C 1.832 176.537 174.700 0.007 0.000 1.082 82 T CA 1.113 63.217 62.100 0.006 0.000 1.123 82 T CB 0.016 68.885 68.868 0.003 0.000 0.856 82 T HN 0.581 nan 8.240 nan 0.000 0.499 83 A N 1.971 124.802 122.820 0.018 0.000 2.015 83 A HA -0.047 4.273 4.320 0.000 0.000 0.219 83 A C 2.032 179.637 177.584 0.036 0.000 1.163 83 A CA 1.506 53.557 52.037 0.023 0.000 0.646 83 A CB -0.682 18.334 19.000 0.026 0.000 0.806 83 A HN 0.472 nan 8.150 nan 0.000 0.448 84 D N -0.101 120.332 120.400 0.056 0.000 2.350 84 D HA 0.070 4.710 4.640 0.000 0.000 0.216 84 D C 1.818 178.128 176.300 0.016 0.000 0.968 84 D CA 1.073 55.143 54.000 0.116 0.000 0.894 84 D CB -0.098 40.818 40.800 0.194 0.000 0.909 84 D HN 0.461 nan 8.370 nan 0.000 0.520 85 A N 0.261 123.053 122.820 -0.046 0.000 2.132 85 A HA -0.021 4.299 4.320 0.000 0.000 0.213 85 A C 1.994 179.517 177.584 -0.101 0.000 1.154 85 A CA 0.234 52.194 52.037 -0.128 0.000 0.753 85 A CB 0.050 18.993 19.000 -0.095 0.000 0.826 85 A HN -0.058 nan 8.150 nan 0.000 0.469 86 R N 1.115 121.590 120.500 -0.041 0.000 2.083 86 R HA -0.137 4.203 4.340 0.000 0.000 0.237 86 R C 2.480 178.768 176.300 -0.021 0.000 1.137 86 R CA 1.948 58.033 56.100 -0.024 0.000 0.951 86 R CB -1.503 28.798 30.300 0.002 0.000 0.851 86 R HN 0.689 nan 8.270 nan 0.000 0.434 87 S N 0.203 115.904 115.700 0.003 0.000 2.423 87 S HA -0.079 4.391 4.470 0.000 0.000 0.231 87 S C 2.107 176.702 174.600 -0.009 0.000 1.014 87 S CA 1.002 59.222 58.200 0.033 0.000 0.965 87 S CB -0.219 63.047 63.200 0.111 0.000 0.785 87 S HN 0.205 nan 8.310 nan 0.000 0.495 88 M N 0.745 120.259 119.600 -0.142 0.000 2.156 88 M HA 0.041 4.521 4.480 0.000 0.000 0.264 88 M C 1.925 178.171 176.300 -0.089 0.000 1.067 88 M CA 1.134 56.305 55.300 -0.214 0.000 1.131 88 M CB -0.513 31.817 32.600 -0.450 0.000 1.368 88 M HN 0.260 nan 8.290 nan 0.000 0.416 89 I N 0.529 121.043 120.570 -0.094 0.000 2.226 89 I HA -0.234 3.936 4.170 0.000 0.000 0.245 89 I C 2.406 178.493 176.117 -0.050 0.000 1.100 89 I CA 1.624 62.876 61.300 -0.079 0.000 1.374 89 I CB -1.422 36.532 38.000 -0.076 0.000 1.057 89 I HN 0.308 nan 8.210 nan 0.000 0.413 90 E N 0.877 121.064 120.200 -0.022 0.000 2.058 90 E HA -0.301 4.049 4.350 0.000 0.000 0.194 90 E C 2.323 178.922 176.600 -0.003 0.000 0.997 90 E CA 1.930 58.325 56.400 -0.009 0.000 0.801 90 E CB -0.467 29.241 29.700 0.014 0.000 0.746 90 E HN 0.579 nan 8.360 nan 0.000 0.450 91 H N -0.447 118.591 119.070 -0.053 0.000 2.319 91 H HA -0.030 4.526 4.556 0.000 0.000 0.299 91 H C 1.779 177.066 175.328 -0.068 0.000 1.092 91 H CA 2.421 58.441 56.048 -0.048 0.000 1.302 91 H CB -0.416 29.322 29.762 -0.040 0.000 1.373 91 H HN 0.236 nan 8.280 nan 0.000 0.497 92 A N 0.856 123.648 122.820 -0.048 0.000 1.877 92 A HA -0.171 4.149 4.320 0.000 0.000 0.216 92 A C 2.459 179.949 177.584 -0.157 0.000 1.186 92 A CA 1.674 53.641 52.037 -0.116 0.000 0.620 92 A CB -0.543 18.404 19.000 -0.089 0.000 0.822 92 A HN 0.502 nan 8.150 nan 0.000 0.443 93 R N -1.060 119.366 120.500 -0.122 0.000 2.080 93 R HA -0.101 4.239 4.340 0.000 0.000 0.236 93 R C 2.367 178.599 176.300 -0.114 0.000 1.137 93 R CA 1.943 57.981 56.100 -0.104 0.000 0.943 93 R CB -0.887 29.367 30.300 -0.078 0.000 0.846 93 R HN 0.522 nan 8.270 nan 0.000 0.431 94 T N 0.864 115.335 114.554 -0.137 0.000 2.720 94 T HA -0.181 4.169 4.350 0.000 0.000 0.268 94 T C 1.907 176.491 174.700 -0.193 0.000 1.037 94 T CA 1.493 63.503 62.100 -0.150 0.000 1.144 94 T CB -0.303 68.475 68.868 -0.151 0.000 0.864 94 T HN 0.418 nan 8.240 nan 0.000 0.444 95 A N 1.436 124.087 122.820 -0.281 0.000 1.883 95 A HA 0.075 4.395 4.320 0.000 0.000 0.217 95 A C 2.642 180.156 177.584 -0.117 0.000 1.186 95 A CA 2.033 53.920 52.037 -0.250 0.000 0.624 95 A CB -1.178 17.619 19.000 -0.337 0.000 0.822 95 A HN 0.523 nan 8.150 nan 0.000 0.444 96 A N -0.657 122.103 122.820 -0.100 0.000 1.858 96 A HA -0.014 4.306 4.320 0.000 0.000 0.216 96 A C 2.247 179.843 177.584 0.019 0.000 1.190 96 A CA 1.875 53.900 52.037 -0.020 0.000 0.617 96 A CB -1.078 17.909 19.000 -0.022 0.000 0.827 96 A HN 0.434 nan 8.150 nan 0.000 0.443 97 V N -0.211 119.685 119.914 -0.029 0.000 2.343 97 V HA -0.231 3.889 4.120 0.000 0.000 0.247 97 V C 2.744 178.785 176.094 -0.088 0.000 1.051 97 V CA 2.476 64.755 62.300 -0.035 0.000 1.036 97 V CB -1.274 30.519 31.823 -0.050 0.000 0.654 97 V HN 0.615 nan 8.190 nan 0.000 0.451 98 T N -1.191 113.267 114.554 -0.160 0.000 2.746 98 T HA -0.265 4.085 4.350 0.000 0.000 0.267 98 T C 1.852 176.322 174.700 -0.382 0.000 1.039 98 T CA 2.100 63.989 62.100 -0.353 0.000 1.142 98 T CB -0.382 68.246 68.868 -0.399 0.000 0.866 98 T HN 0.725 nan 8.240 nan 0.000 0.444 99 H N 1.510 120.466 119.070 -0.189 0.000 2.387 99 H HA -0.029 4.527 4.556 0.000 0.000 0.299 99 H C 2.360 177.745 175.328 0.094 0.000 1.099 99 H CA 1.726 57.788 56.048 0.024 0.000 1.315 99 H CB -0.165 29.637 29.762 0.067 0.000 1.380 99 H HN 0.221 nan 8.280 nan 0.000 0.513 100 N N 0.087 118.861 118.700 0.122 0.000 2.270 100 N HA -0.129 4.611 4.740 0.000 0.000 0.181 100 N C 1.958 177.473 175.510 0.009 0.000 1.016 100 N CA 0.953 54.059 53.050 0.094 0.000 0.870 100 N CB -0.084 38.452 38.487 0.081 0.000 0.979 100 N HN 0.419 nan 8.380 nan 0.000 0.431 101 L N 0.575 121.758 121.223 -0.067 0.000 2.072 101 L HA -0.057 4.283 4.340 0.000 0.000 0.205 101 L C 1.776 178.666 176.870 0.033 0.000 1.079 101 L CA 1.495 56.309 54.840 -0.043 0.000 0.752 101 L CB -1.046 40.955 42.059 -0.097 0.000 0.906 101 L HN 0.082 nan 8.230 nan 0.000 0.436 102 Y N -1.317 118.848 120.300 -0.224 0.000 2.263 102 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 102 Y C 1.893 177.425 175.900 -0.614 0.000 1.130 102 Y CA 0.911 58.728 58.100 -0.470 0.000 1.179 102 Y CB -0.864 37.172 38.460 -0.708 0.000 0.998 102 Y HN 0.269 nan 8.280 nan 0.000 0.532 103 Y N -0.952 119.305 120.300 -0.071 0.000 2.481 103 Y HA 0.199 4.749 4.550 0.000 0.000 0.247 103 Y C 0.381 176.254 175.900 -0.045 0.000 1.151 103 Y CA -0.260 57.774 58.100 -0.110 0.000 1.238 103 Y CB 0.418 38.715 38.460 -0.273 0.000 1.179 103 Y HN -0.058 nan 8.280 nan 0.000 0.524 104 D N 2.198 122.653 120.400 0.092 0.000 2.705 104 D HA -0.209 4.431 4.640 0.000 0.000 0.240 104 D C -0.382 175.971 176.300 0.088 0.000 1.137 104 D CA 1.571 55.614 54.000 0.071 0.000 0.677 104 D CB -0.804 40.027 40.800 0.051 0.000 1.049 104 D HN 0.744 nan 8.370 nan 0.000 0.427 105 E N -1.363 118.910 120.200 0.123 0.000 2.409 105 E HA 0.450 4.800 4.350 0.000 0.000 0.280 105 E C -1.423 175.264 176.600 0.145 0.000 1.079 105 E CA -1.114 55.354 56.400 0.114 0.000 0.840 105 E CB 0.507 30.288 29.700 0.135 0.000 1.309 105 E HN -0.120 nan 8.360 nan 0.000 0.447 106 D N 1.088 121.492 120.400 0.007 0.000 2.372 106 D HA 0.243 4.883 4.640 0.000 0.000 0.243 106 D C -0.278 175.989 176.300 -0.055 0.000 1.121 106 D CA -0.166 53.758 54.000 -0.127 0.000 0.898 106 D CB 0.918 41.417 40.800 -0.502 0.000 1.202 106 D HN 0.430 nan 8.370 nan 0.000 0.428 107 I N 1.652 122.199 120.570 -0.038 0.000 2.474 107 I HA 0.058 4.228 4.170 0.000 0.000 0.287 107 I C 0.297 176.362 176.117 -0.086 0.000 1.048 107 I CA -0.437 60.651 61.300 -0.352 0.000 1.383 107 I CB 0.333 38.140 38.000 -0.321 0.000 1.412 107 I HN 0.204 nan 8.210 nan 0.000 0.531 108 N N 4.391 122.973 118.700 -0.198 0.000 2.454 108 N HA 0.004 4.744 4.740 0.000 0.000 0.254 108 N C 1.096 176.560 175.510 -0.077 0.000 1.228 108 N CA -0.460 52.539 53.050 -0.085 0.000 0.900 108 N CB 1.416 39.842 38.487 -0.102 0.000 1.089 108 N HN 0.462 nan 8.380 nan 0.000 0.449 109 V N 1.661 121.570 119.914 -0.007 0.000 2.332 109 V HA -0.229 3.891 4.120 0.000 0.000 0.248 109 V C 2.228 178.218 176.094 -0.174 0.000 1.055 109 V CA 1.609 63.903 62.300 -0.012 0.000 1.038 109 V CB -0.556 31.375 31.823 0.180 0.000 0.651 109 V HN 0.770 nan 8.190 nan 0.000 0.450 110 E N 0.302 120.417 120.200 -0.142 0.000 2.051 110 E HA -0.189 4.161 4.350 0.000 0.000 0.192 110 E C 2.412 178.763 176.600 -0.416 0.000 0.991 110 E CA 1.649 57.803 56.400 -0.409 0.000 0.799 110 E CB -0.050 29.635 29.700 -0.024 0.000 0.748 110 E HN 0.616 nan 8.360 nan 0.000 0.449 111 S N 1.566 117.118 115.700 -0.247 0.000 2.359 111 S HA -0.152 4.318 4.470 0.000 0.000 0.224 111 S C 1.875 176.316 174.600 -0.266 0.000 1.035 111 S CA 0.865 58.930 58.200 -0.225 0.000 1.018 111 S CB -0.361 62.723 63.200 -0.192 0.000 0.876 111 S HN 0.329 nan 8.310 nan 0.000 0.448 112 L N 1.899 122.961 121.223 -0.268 0.000 2.042 112 L HA -0.127 4.213 4.340 0.000 0.000 0.210 112 L C 2.028 178.709 176.870 -0.315 0.000 1.076 112 L CA 1.990 56.685 54.840 -0.243 0.000 0.749 112 L CB -1.880 40.050 42.059 -0.216 0.000 0.893 112 L HN 0.301 nan 8.230 nan 0.000 0.432 113 T N -0.253 114.006 114.554 -0.492 0.000 2.777 113 T HA -0.214 4.136 4.350 0.000 0.000 0.266 113 T C 1.725 175.920 174.700 -0.841 0.000 1.040 113 T CA 1.606 63.300 62.100 -0.677 0.000 1.141 113 T CB -0.112 68.144 68.868 -1.020 0.000 0.868 113 T HN 0.308 nan 8.240 nan 0.000 0.444 114 Q N 1.345 120.594 119.800 -0.919 0.000 2.135 114 Q HA -0.066 4.274 4.340 0.000 0.000 0.204 114 Q C 2.404 178.217 176.000 -0.313 0.000 0.981 114 Q CA 1.881 57.261 55.803 -0.705 0.000 0.856 114 Q CB -0.798 27.722 28.738 -0.364 0.000 0.902 114 Q HN 0.433 nan 8.270 nan 0.000 0.425 115 S N -1.505 114.067 115.700 -0.214 0.000 2.368 115 S HA -0.088 4.382 4.470 0.000 0.000 0.225 115 S C 1.799 176.416 174.600 0.027 0.000 1.030 115 S CA 1.250 59.438 58.200 -0.019 0.000 0.999 115 S CB -0.313 62.906 63.200 0.031 0.000 0.844 115 S HN 0.304 nan 8.310 nan 0.000 0.459 116 V N 0.992 120.870 119.914 -0.061 0.000 2.358 116 V HA -0.166 3.954 4.120 0.000 0.000 0.246 116 V C 2.560 178.576 176.094 -0.130 0.000 1.047 116 V CA 1.726 63.975 62.300 -0.085 0.000 1.035 116 V CB -0.954 30.798 31.823 -0.118 0.000 0.658 116 V HN 0.652 nan 8.190 nan 0.000 0.452 117 C N 0.107 119.317 119.300 -0.150 0.000 2.437 117 C HA -0.095 4.365 4.460 0.000 0.000 0.283 117 C C 2.290 177.278 174.990 -0.002 0.000 1.424 117 C CA 0.432 59.417 59.018 -0.055 0.000 1.782 117 C CB -1.186 26.529 27.740 -0.042 0.000 1.833 117 C HN 0.570 nan 8.230 nan 0.000 0.532 118 D N 0.833 121.208 120.400 -0.041 0.000 2.310 118 D HA -0.025 4.615 4.640 0.000 0.000 0.212 118 D C 1.976 178.267 176.300 -0.015 0.000 0.965 118 D CA 0.833 54.824 54.000 -0.016 0.000 0.879 118 D CB -0.141 40.650 40.800 -0.016 0.000 0.921 118 D HN 0.486 nan 8.370 nan 0.000 0.510 119 L N 0.021 121.228 121.223 -0.027 0.000 2.162 119 L HA 0.053 4.393 4.340 0.000 0.000 0.205 119 L C 2.513 179.485 176.870 0.171 0.000 1.086 119 L CA 0.543 55.411 54.840 0.047 0.000 0.778 119 L CB -0.557 41.551 42.059 0.081 0.000 0.928 119 L HN -0.067 nan 8.230 nan 0.000 0.446 120 A N 1.294 124.255 122.820 0.235 0.000 1.893 120 A HA -0.276 4.044 4.320 0.000 0.000 0.222 120 A C 2.087 179.807 177.584 0.227 0.000 1.309 120 A CA 2.168 54.360 52.037 0.259 0.000 0.681 120 A CB -1.100 18.019 19.000 0.199 0.000 0.842 120 A HN 0.425 nan 8.150 nan 0.000 0.468 121 L N -0.937 120.393 121.223 0.180 0.000 2.599 121 L HA 0.040 4.380 4.340 0.000 0.000 0.230 121 L C 0.992 177.830 176.870 -0.053 0.000 1.141 121 L CA -0.093 54.840 54.840 0.155 0.000 0.877 121 L CB -0.237 41.827 42.059 0.007 0.000 1.009 121 L HN 0.292 nan 8.230 nan 0.000 0.447 122 R N 1.394 121.910 120.500 0.027 0.000 4.886 122 R HA 0.113 4.453 4.340 0.000 0.000 0.181 122 R C -0.576 175.722 176.300 -0.004 0.000 1.989 122 R CA 0.060 56.133 56.100 -0.046 0.000 1.623 122 R CB -0.644 29.642 30.300 -0.023 0.000 1.383 122 R HN 0.153 nan 8.270 nan 0.000 0.847 126 R N 2.015 122.485 120.500 -0.049 0.000 2.853 126 R HA 0.127 4.467 4.340 0.000 0.000 0.238 126 R C -0.221 176.055 176.300 -0.041 0.000 1.538 126 R CA -0.394 55.672 56.100 -0.056 0.000 1.166 126 R CB -0.310 29.927 30.300 -0.106 0.000 1.201 126 R HN 0.094 nan 8.270 nan 0.000 0.606 127 L N 3.980 125.189 121.223 -0.024 0.000 2.302 127 L HA 0.387 4.727 4.340 0.000 0.000 0.285 127 L C -0.729 176.132 176.870 -0.015 0.000 1.090 127 L CA -0.011 54.819 54.840 -0.015 0.000 0.866 127 L CB 0.385 42.438 42.059 -0.009 0.000 1.244 127 L HN 0.704 nan 8.230 nan 0.000 0.435 128 M N 2.616 122.212 119.600 -0.008 0.000 2.331 128 M HA 0.113 4.593 4.480 0.000 0.000 0.249 128 M C 0.621 176.930 176.300 0.015 0.000 1.010 128 M CA -0.079 55.206 55.300 -0.025 0.000 0.939 128 M CB 1.981 34.537 32.600 -0.073 0.000 2.126 128 M HN 0.551 nan 8.290 nan 0.000 0.472 129 S N 3.911 119.605 115.700 -0.009 0.000 2.474 129 S HA 0.044 4.514 4.470 0.000 0.000 0.235 129 S C 0.465 175.064 174.600 -0.001 0.000 0.997 129 S CA 0.687 58.892 58.200 0.009 0.000 0.949 129 S CB -0.117 63.078 63.200 -0.008 0.000 0.766 129 S HN 0.794 nan 8.310 nan 0.000 0.517 130 R N -1.168 119.274 120.500 -0.096 0.000 2.716 130 R HA 0.634 4.974 4.340 0.000 0.000 0.271 130 R C -3.702 172.280 176.300 -0.531 0.000 1.028 130 R CA -2.069 53.865 56.100 -0.276 0.000 0.883 130 R CB -0.094 30.091 30.300 -0.192 0.000 1.250 130 R HN -0.042 nan 8.270 nan 0.000 0.465 131 P HA 0.151 nan 4.420 nan 0.000 0.273 131 P C -0.867 176.177 177.300 -0.428 0.000 1.250 131 P CA -0.304 62.322 63.100 -0.789 0.000 0.793 131 P CB 0.293 31.520 31.700 -0.787 0.000 1.011 132 F N -0.522 119.338 119.950 -0.150 0.000 2.459 132 F HA 0.349 4.876 4.527 0.000 0.000 0.346 132 F C 1.780 177.537 175.800 -0.073 0.000 1.128 132 F CA 0.236 58.186 58.000 -0.083 0.000 1.268 132 F CB 0.282 39.251 39.000 -0.051 0.000 1.161 132 F HN 0.270 nan 8.300 nan 0.000 0.583 133 G N 1.895 110.789 108.800 0.158 0.000 4.294 133 G HA2 0.434 4.394 3.960 0.000 0.000 0.301 133 G HA3 0.434 4.394 3.960 0.000 0.000 0.301 133 G C -1.256 173.692 174.900 0.081 0.000 1.321 133 G CA -0.142 45.007 45.100 0.082 0.000 1.190 133 G HN 0.520 nan 8.290 nan 0.000 0.600 134 V N -0.551 119.419 119.914 0.092 0.000 3.077 134 V HA 0.818 4.938 4.120 0.000 0.000 0.299 134 V C -1.268 174.852 176.094 0.043 0.000 1.276 134 V CA -0.467 61.864 62.300 0.050 0.000 0.993 134 V CB 1.991 33.823 31.823 0.015 0.000 1.076 134 V HN 0.622 nan 8.190 nan 0.000 0.434 135 A N 6.157 129.011 122.820 0.057 0.000 2.337 135 A HA 0.974 5.294 4.320 0.000 0.000 0.331 135 A C -1.238 176.394 177.584 0.079 0.000 1.137 135 A CA -0.707 51.385 52.037 0.092 0.000 0.807 135 A CB 1.379 20.509 19.000 0.216 0.000 1.250 135 A HN 0.950 nan 8.150 nan 0.000 0.468 136 L N 1.224 122.504 121.223 0.094 0.000 2.370 136 L HA 0.545 4.885 4.340 0.000 0.000 0.266 136 L C -1.043 175.917 176.870 0.150 0.000 1.002 136 L CA -0.531 54.351 54.840 0.069 0.000 0.818 136 L CB 1.950 44.004 42.059 -0.010 0.000 1.325 136 L HN 0.567 nan 8.230 nan 0.000 0.418 137 L N 3.726 125.006 121.223 0.095 0.000 2.316 137 L HA 0.528 4.868 4.340 0.000 0.000 0.280 137 L C -0.758 176.167 176.870 0.092 0.000 1.006 137 L CA -0.306 54.600 54.840 0.111 0.000 0.836 137 L CB 1.798 43.880 42.059 0.039 0.000 1.221 137 L HN 0.450 nan 8.230 nan 0.000 0.418 138 I N 3.365 124.023 120.570 0.147 0.000 2.339 138 I HA 0.568 4.738 4.170 0.000 0.000 0.290 138 I C 0.163 176.389 176.117 0.181 0.000 0.994 138 I CA -0.088 61.278 61.300 0.110 0.000 1.191 138 I CB 1.731 39.776 38.000 0.075 0.000 1.343 138 I HN 0.594 nan 8.210 nan 0.000 0.458 139 A N 4.664 127.556 122.820 0.121 0.000 2.355 139 A HA 0.984 5.304 4.320 0.000 0.000 0.317 139 A C -0.125 177.553 177.584 0.156 0.000 1.094 139 A CA -0.323 51.809 52.037 0.159 0.000 0.764 139 A CB 1.495 20.584 19.000 0.149 0.000 1.230 139 A HN 0.834 nan 8.150 nan 0.000 0.448 140 G N 0.297 109.222 108.800 0.208 0.000 2.561 140 G HA2 0.564 4.524 3.960 0.000 0.000 0.310 140 G HA3 0.564 4.524 3.960 0.000 0.000 0.310 140 G C -1.726 173.358 174.900 0.308 0.000 1.292 140 G CA -0.352 44.873 45.100 0.208 0.000 0.811 140 G HN 1.154 nan 8.290 nan 0.000 0.482 141 H N 0.275 119.439 119.070 0.157 0.000 2.974 141 H HA 0.589 5.145 4.556 0.000 0.000 0.366 141 H C -1.855 173.527 175.328 0.090 0.000 1.155 141 H CA -0.184 55.891 56.048 0.045 0.000 1.186 141 H CB 2.556 32.239 29.762 -0.131 0.000 1.799 141 H HN 0.785 nan 8.280 nan 0.000 0.541 142 D N 1.963 121.986 120.400 -0.628 0.000 2.661 142 D HA 0.404 5.044 4.640 0.000 0.000 0.228 142 D C 0.640 176.641 176.300 -0.498 0.000 1.210 142 D CA -0.234 53.566 54.000 -0.332 0.000 0.826 142 D CB 1.139 41.886 40.800 -0.088 0.000 1.542 142 D HN 0.461 nan 8.370 nan 0.000 0.447 143 A N 1.013 123.710 122.820 -0.206 0.000 1.986 143 A HA -0.216 4.104 4.320 0.000 0.000 0.220 143 A C 1.318 178.834 177.584 -0.115 0.000 1.171 143 A CA 1.669 53.637 52.037 -0.115 0.000 0.640 143 A CB -0.757 18.223 19.000 -0.034 0.000 0.811 143 A HN 0.704 nan 8.150 nan 0.000 0.451 144 D N -0.713 119.623 120.400 -0.107 0.000 2.363 144 D HA 0.140 4.780 4.640 0.000 0.000 0.226 144 D C 1.008 177.269 176.300 -0.065 0.000 1.020 144 D CA 0.904 54.864 54.000 -0.066 0.000 0.892 144 D CB 0.204 40.978 40.800 -0.044 0.000 0.900 144 D HN 0.492 nan 8.370 nan 0.000 0.531 145 G N -0.384 108.265 108.800 -0.252 0.000 3.195 145 G HA2 0.315 4.275 3.960 0.000 0.000 0.217 145 G HA3 0.315 4.275 3.960 0.000 0.000 0.217 145 G C -1.230 173.511 174.900 -0.266 0.000 1.166 145 G CA -0.694 44.191 45.100 -0.358 0.000 0.812 145 G HN -0.052 nan 8.290 nan 0.000 0.617 146 Y N 1.242 121.662 120.300 0.200 0.000 2.526 146 Y HA 0.454 5.004 4.550 0.000 0.000 0.330 146 Y C 0.897 176.847 175.900 0.082 0.000 1.156 146 Y CA 0.477 58.693 58.100 0.193 0.000 1.419 146 Y CB 0.636 39.215 38.460 0.200 0.000 1.250 146 Y HN 0.244 nan 8.280 nan 0.000 0.540 147 Q N 2.311 122.244 119.800 0.221 0.000 2.421 147 Q HA 0.672 5.013 4.340 0.000 0.000 0.280 147 Q C -1.876 174.130 176.000 0.010 0.000 1.085 147 Q CA -1.225 54.597 55.803 0.032 0.000 0.807 147 Q CB 3.047 31.801 28.738 0.027 0.000 1.405 147 Q HN 0.566 nan 8.270 nan 0.000 0.419 148 L N 1.411 122.518 121.223 -0.194 0.000 2.409 148 L HA 0.686 5.026 4.340 0.000 0.000 0.272 148 L C -2.043 174.691 176.870 -0.227 0.000 0.980 148 L CA -0.139 54.656 54.840 -0.076 0.000 0.826 148 L CB 1.197 43.245 42.059 -0.018 0.000 1.268 148 L HN 0.550 nan 8.230 nan 0.000 0.407 149 F N 2.964 123.025 119.950 0.186 0.000 2.577 149 F HA 0.476 5.003 4.527 0.000 0.000 0.318 149 F C -0.369 175.610 175.800 0.298 0.000 1.065 149 F CA -0.521 57.645 58.000 0.277 0.000 0.929 149 F CB 1.792 40.938 39.000 0.243 0.000 1.237 149 F HN 0.521 nan 8.300 nan 0.000 0.468 150 H N 1.457 120.811 119.070 0.473 0.000 2.638 150 H HA 0.747 5.303 4.556 0.000 0.000 0.317 150 H C -1.469 174.061 175.328 0.336 0.000 1.006 150 H CA -0.845 55.371 56.048 0.281 0.000 1.222 150 H CB 1.137 31.007 29.762 0.181 0.000 1.419 150 H HN 0.784 nan 8.280 nan 0.000 0.489 151 A N 5.623 128.530 122.820 0.145 0.000 2.258 151 A HA 0.319 4.639 4.320 0.000 0.000 0.316 151 A C -0.374 177.149 177.584 -0.101 0.000 1.279 151 A CA -0.720 51.340 52.037 0.039 0.000 0.876 151 A CB 0.691 19.705 19.000 0.023 0.000 1.170 151 A HN 0.860 nan 8.150 nan 0.000 0.520 152 E N 2.737 122.859 120.200 -0.130 0.000 2.243 152 E HA 0.320 4.670 4.350 0.000 0.000 0.260 152 E C -1.997 174.624 176.600 0.036 0.000 0.985 152 E CA -1.949 54.398 56.400 -0.088 0.000 0.858 152 E CB 1.010 30.639 29.700 -0.118 0.000 1.210 152 E HN 0.330 nan 8.360 nan 0.000 0.411 153 P HA -0.098 nan 4.420 nan 0.000 0.239 153 P C 0.810 178.173 177.300 0.105 0.000 1.184 153 P CA 0.837 64.011 63.100 0.124 0.000 0.760 153 P CB 0.129 31.881 31.700 0.086 0.000 0.884 154 S N -2.270 113.483 115.700 0.089 0.000 2.527 154 S HA 0.220 4.690 4.470 0.000 0.000 0.222 154 S C 1.816 176.484 174.600 0.114 0.000 0.985 154 S CA 0.633 58.892 58.200 0.099 0.000 0.921 154 S CB -0.949 62.301 63.200 0.082 0.000 0.772 154 S HN 0.257 nan 8.310 nan 0.000 0.529 155 G N 1.231 110.103 108.800 0.119 0.000 2.217 155 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 155 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 155 G C 0.301 175.295 174.900 0.157 0.000 0.990 155 G CA 0.293 45.469 45.100 0.127 0.000 0.627 155 G HN 1.218 nan 8.290 nan 0.000 0.522 156 T N -0.499 114.131 114.554 0.126 0.000 2.913 156 T HA 0.712 5.062 4.350 0.000 0.000 0.287 156 T C -0.224 174.586 174.700 0.184 0.000 1.008 156 T CA -0.033 62.123 62.100 0.093 0.000 1.067 156 T CB 1.611 70.480 68.868 0.002 0.000 0.996 156 T HN 1.501 nan 8.240 nan 0.000 0.513 157 F N -0.055 119.876 119.950 -0.033 0.000 2.574 157 F HA 0.727 5.254 4.527 0.000 0.000 0.313 157 F C -1.689 174.184 175.800 0.122 0.000 1.130 157 F CA -1.699 56.340 58.000 0.065 0.000 0.936 157 F CB 0.947 39.960 39.000 0.023 0.000 1.219 157 F HN 0.531 nan 8.300 nan 0.000 0.445 158 Y N 2.039 122.489 120.300 0.249 0.000 2.496 158 Y HA 0.602 5.152 4.550 0.000 0.000 0.331 158 Y C -0.002 176.084 175.900 0.311 0.000 1.140 158 Y CA -0.909 57.279 58.100 0.146 0.000 1.166 158 Y CB 1.788 40.327 38.460 0.130 0.000 1.249 158 Y HN 0.734 nan 8.280 nan 0.000 0.479 159 R N 1.861 122.480 120.500 0.199 0.000 2.346 159 R HA 0.452 4.792 4.340 0.000 0.000 0.311 159 R C -2.000 174.174 176.300 -0.210 0.000 0.983 159 R CA -0.374 55.657 56.100 -0.115 0.000 0.880 159 R CB 0.622 30.743 30.300 -0.299 0.000 1.100 159 R HN 0.693 nan 8.270 nan 0.000 0.453 160 Y N 1.502 121.692 120.300 -0.184 0.000 2.536 160 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 160 Y C 0.745 176.456 175.900 -0.314 0.000 1.000 160 Y CA -0.708 57.264 58.100 -0.214 0.000 1.051 160 Y CB 2.379 40.741 38.460 -0.164 0.000 1.259 160 Y HN 0.672 nan 8.280 nan 0.000 0.468 161 N N 0.796 119.290 118.700 -0.343 0.000 2.333 161 N HA 0.312 5.052 4.740 0.000 0.000 0.178 161 N C -0.536 174.648 175.510 -0.543 0.000 1.018 161 N CA 0.639 53.285 53.050 -0.673 0.000 0.882 161 N CB 0.375 37.856 38.487 -1.677 0.000 0.984 161 N HN 0.576 nan 8.380 nan 0.000 0.434 162 A N 0.328 122.931 122.820 -0.361 0.000 2.589 162 A HA 0.691 5.011 4.320 0.000 0.000 0.296 162 A C -1.477 176.026 177.584 -0.135 0.000 1.062 162 A CA -0.518 51.408 52.037 -0.185 0.000 0.686 162 A CB 1.795 20.707 19.000 -0.147 0.000 1.282 162 A HN 0.006 nan 8.150 nan 0.000 0.404 163 K N 0.223 120.503 120.400 -0.200 0.000 2.562 163 K HA 0.788 5.108 4.320 0.000 0.000 0.267 163 K C -1.471 174.942 176.600 -0.311 0.000 0.938 163 K CA 0.485 56.530 56.287 -0.404 0.000 0.840 163 K CB 2.025 34.051 32.500 -0.790 0.000 1.390 163 K HN 1.860 nan 8.250 nan 0.000 0.428 164 A N 3.971 126.594 122.820 -0.328 0.000 2.393 164 A HA 0.842 5.162 4.320 0.000 0.000 0.306 164 A C -0.978 176.442 177.584 -0.273 0.000 1.050 164 A CA -0.780 51.119 52.037 -0.231 0.000 0.724 164 A CB 0.394 19.308 19.000 -0.143 0.000 1.248 164 A HN 0.755 nan 8.150 nan 0.000 0.424 165 I N -0.691 119.752 120.570 -0.213 0.000 2.730 165 I HA 0.963 5.133 4.170 0.000 0.000 0.298 165 I C 0.235 176.301 176.117 -0.084 0.000 1.089 165 I CA -0.411 60.783 61.300 -0.176 0.000 1.041 165 I CB 2.183 40.069 38.000 -0.189 0.000 1.235 165 I HN 1.688 nan 8.210 nan 0.000 0.423 166 G N 3.098 111.870 108.800 -0.047 0.000 2.434 166 G HA2 -0.114 3.846 3.960 0.000 0.000 0.671 166 G HA3 -0.114 3.846 3.960 0.000 0.000 0.671 166 G C 0.341 175.229 174.900 -0.021 0.000 1.280 166 G CA -0.013 45.073 45.100 -0.023 0.000 0.975 166 G HN 1.437 nan 8.290 nan 0.000 0.510 167 S N -1.134 114.559 115.700 -0.012 0.000 2.393 167 S HA -0.069 4.401 4.470 0.000 0.000 0.234 167 S C 2.237 176.828 174.600 -0.015 0.000 1.064 167 S CA 2.516 60.710 58.200 -0.010 0.000 1.088 167 S CB -0.619 62.577 63.200 -0.007 0.000 0.939 167 S HN 2.329 nan 8.310 nan 0.000 0.448 168 G N 0.802 109.589 108.800 -0.021 0.000 3.448 168 G HA2 0.352 4.312 3.960 0.000 0.000 0.261 168 G HA3 0.352 4.312 3.960 0.000 0.000 0.261 168 G C 1.192 176.072 174.900 -0.034 0.000 1.173 168 G CA 0.401 45.487 45.100 -0.023 0.000 0.835 168 G HN 0.689 nan 8.290 nan 0.000 0.534 169 S N 1.711 117.385 115.700 -0.043 0.000 2.351 169 S HA -0.207 4.263 4.470 0.000 0.000 0.220 169 S C 2.146 176.713 174.600 -0.055 0.000 1.035 169 S CA 1.635 59.796 58.200 -0.065 0.000 1.031 169 S CB -0.342 62.809 63.200 -0.082 0.000 0.928 169 S HN 0.474 nan 8.310 nan 0.000 0.433 170 E N 2.582 122.760 120.200 -0.036 0.000 2.085 170 E HA -0.108 4.242 4.350 0.000 0.000 0.194 170 E C 2.171 178.757 176.600 -0.022 0.000 0.994 170 E CA 1.649 58.033 56.400 -0.026 0.000 0.801 170 E CB -1.555 28.137 29.700 -0.014 0.000 0.743 170 E HN 0.586 nan 8.360 nan 0.000 0.453 171 G N 1.600 110.388 108.800 -0.019 0.000 2.484 171 G HA2 -0.158 3.802 3.960 0.000 0.000 0.215 171 G HA3 -0.158 3.802 3.960 0.000 0.000 0.215 171 G C 1.904 176.794 174.900 -0.017 0.000 1.219 171 G CA 1.912 47.004 45.100 -0.014 0.000 0.791 171 G HN 0.522 nan 8.290 nan 0.000 0.550 172 A N -0.016 122.790 122.820 -0.025 0.000 1.948 172 A HA -0.156 4.164 4.320 0.000 0.000 0.220 172 A C 2.330 179.896 177.584 -0.031 0.000 1.177 172 A CA 2.440 54.461 52.037 -0.027 0.000 0.636 172 A CB -0.482 18.495 19.000 -0.039 0.000 0.815 172 A HN 0.426 nan 8.150 nan 0.000 0.449 173 Q N -0.247 119.526 119.800 -0.045 0.000 2.084 173 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 173 Q C 2.115 178.106 176.000 -0.015 0.000 0.978 173 Q CA 2.087 57.861 55.803 -0.047 0.000 0.844 173 Q CB -0.659 28.040 28.738 -0.064 0.000 0.898 173 Q HN 0.572 nan 8.270 nan 0.000 0.426 174 A N 0.058 122.873 122.820 -0.009 0.000 1.883 174 A HA -0.241 4.079 4.320 0.000 0.000 0.217 174 A C 2.056 179.649 177.584 0.015 0.000 1.186 174 A CA 1.877 53.917 52.037 0.004 0.000 0.624 174 A CB -0.798 18.203 19.000 0.002 0.000 0.822 174 A HN 0.443 nan 8.150 nan 0.000 0.444 175 E N 0.107 120.314 120.200 0.011 0.000 2.038 175 E HA -0.164 4.186 4.350 0.000 0.000 0.195 175 E C 1.894 178.518 176.600 0.040 0.000 1.000 175 E CA 1.453 57.865 56.400 0.020 0.000 0.803 175 E CB -0.450 29.257 29.700 0.012 0.000 0.750 175 E HN 0.592 nan 8.360 nan 0.000 0.448 176 L N 0.050 121.296 121.223 0.039 0.000 2.129 176 L HA -0.209 4.131 4.340 0.000 0.000 0.212 176 L C 2.407 179.347 176.870 0.116 0.000 1.087 176 L CA 0.494 55.380 54.840 0.076 0.000 0.757 176 L CB -0.502 41.578 42.059 0.035 0.000 0.896 176 L HN 0.276 nan 8.230 nan 0.000 0.434 177 L N 0.279 121.547 121.223 0.076 0.000 2.013 177 L HA -0.244 4.096 4.340 0.000 0.000 0.212 177 L C 2.355 179.294 176.870 0.114 0.000 1.073 177 L CA 1.974 56.866 54.840 0.087 0.000 0.753 177 L CB -1.135 40.954 42.059 0.049 0.000 0.890 177 L HN 0.456 nan 8.230 nan 0.000 0.432 178 N N -0.495 118.256 118.700 0.084 0.000 2.173 178 N HA -0.120 4.620 4.740 0.000 0.000 0.184 178 N C 1.566 177.121 175.510 0.074 0.000 1.025 178 N CA 0.844 53.936 53.050 0.069 0.000 0.852 178 N CB -0.092 38.420 38.487 0.041 0.000 0.998 178 N HN 0.368 nan 8.380 nan 0.000 0.427 179 E N -0.023 120.226 120.200 0.082 0.000 2.208 179 E HA -0.103 4.247 4.350 0.000 0.000 0.193 179 E C 0.745 177.390 176.600 0.075 0.000 0.988 179 E CA 0.180 56.619 56.400 0.064 0.000 0.828 179 E CB -0.027 29.709 29.700 0.060 0.000 0.763 179 E HN 0.375 nan 8.360 nan 0.000 0.478 185 T N -1.299 113.213 114.554 -0.070 0.000 2.912 185 T HA 0.389 4.739 4.350 0.000 0.000 0.280 185 T C 0.721 175.398 174.700 -0.038 0.000 0.989 185 T CA -0.612 61.459 62.100 -0.047 0.000 0.995 185 T CB 1.460 70.305 68.868 -0.038 0.000 1.077 185 T HN 0.490 nan 8.240 nan 0.000 0.531 186 L N 0.836 122.036 121.223 -0.038 0.000 2.046 186 L HA 0.057 4.397 4.340 0.000 0.000 0.208 186 L C 2.611 179.481 176.870 0.000 0.000 1.077 186 L CA 1.805 56.627 54.840 -0.029 0.000 0.747 186 L CB -0.841 41.197 42.059 -0.035 0.000 0.896 186 L HN 0.717 nan 8.230 nan 0.000 0.432 187 K N -0.381 120.017 120.400 -0.004 0.000 2.057 187 K HA -0.195 4.125 4.320 0.000 0.000 0.207 187 K C 1.972 178.575 176.600 0.004 0.000 1.049 187 K CA 1.855 58.145 56.287 0.005 0.000 0.931 187 K CB -0.145 32.350 32.500 -0.009 0.000 0.714 187 K HN 0.539 nan 8.250 nan 0.000 0.440 188 E N 0.372 120.566 120.200 -0.010 0.000 2.058 188 E HA -0.191 4.159 4.350 0.000 0.000 0.194 188 E C 2.041 178.642 176.600 0.001 0.000 0.997 188 E CA 1.126 57.518 56.400 -0.013 0.000 0.801 188 E CB -0.128 29.550 29.700 -0.035 0.000 0.746 188 E HN 0.298 nan 8.360 nan 0.000 0.450 189 A N 1.567 124.391 122.820 0.008 0.000 1.902 189 A HA -0.259 4.061 4.320 0.000 0.000 0.217 189 A C 1.937 179.539 177.584 0.030 0.000 1.181 189 A CA 1.621 53.676 52.037 0.030 0.000 0.623 189 A CB -0.458 18.564 19.000 0.036 0.000 0.818 189 A HN 0.201 nan 8.150 nan 0.000 0.443 190 E N -0.425 119.797 120.200 0.036 0.000 2.023 190 E HA -0.193 4.157 4.350 0.000 0.000 0.196 190 E C 1.871 178.495 176.600 0.040 0.000 1.003 190 E CA 1.224 57.656 56.400 0.053 0.000 0.809 190 E CB -0.321 29.445 29.700 0.110 0.000 0.755 190 E HN 0.385 nan 8.360 nan 0.000 0.449 191 L N 0.687 121.929 121.223 0.032 0.000 2.042 191 L HA -0.175 4.165 4.340 0.000 0.000 0.210 191 L C 2.409 179.289 176.870 0.017 0.000 1.076 191 L CA 1.264 56.117 54.840 0.021 0.000 0.749 191 L CB -1.108 40.958 42.059 0.012 0.000 0.893 191 L HN 0.204 nan 8.230 nan 0.000 0.432 192 L N -0.976 120.258 121.223 0.019 0.000 2.042 192 L HA -0.180 4.160 4.340 0.000 0.000 0.210 192 L C 2.479 179.361 176.870 0.020 0.000 1.076 192 L CA 1.492 56.345 54.840 0.022 0.000 0.749 192 L CB -0.581 41.498 42.059 0.033 0.000 0.893 192 L HN 0.026 nan 8.230 nan 0.000 0.432 193 V N -1.165 118.760 119.914 0.018 0.000 2.379 193 V HA -0.224 3.896 4.120 0.000 0.000 0.245 193 V C 2.414 178.509 176.094 0.002 0.000 1.044 193 V CA 1.128 63.431 62.300 0.005 0.000 1.036 193 V CB -0.443 31.376 31.823 -0.006 0.000 0.664 193 V HN 0.333 nan 8.190 nan 0.000 0.453 194 L N 0.201 121.429 121.223 0.008 0.000 2.083 194 L HA -0.137 4.203 4.340 0.000 0.000 0.209 194 L C 2.351 179.225 176.870 0.006 0.000 1.083 194 L CA 1.864 56.709 54.840 0.009 0.000 0.752 194 L CB -1.010 41.061 42.059 0.019 0.000 0.899 194 L HN 0.314 nan 8.230 nan 0.000 0.433 195 K N -0.234 120.170 120.400 0.008 0.000 2.001 195 K HA -0.140 4.180 4.320 0.000 0.000 0.208 195 K C 2.109 178.711 176.600 0.003 0.000 1.048 195 K CA 1.580 57.870 56.287 0.006 0.000 0.932 195 K CB -0.178 32.327 32.500 0.007 0.000 0.715 195 K HN 0.281 nan 8.250 nan 0.000 0.437 196 I N 1.518 122.090 120.570 0.003 0.000 2.361 196 I HA -0.277 3.893 4.170 0.000 0.000 0.251 196 I C 2.285 178.399 176.117 -0.006 0.000 1.133 196 I CA 0.847 62.146 61.300 -0.001 0.000 1.413 196 I CB -0.200 37.799 38.000 -0.001 0.000 1.073 196 I HN 0.206 nan 8.210 nan 0.000 0.424 197 L N 0.720 121.938 121.223 -0.007 0.000 2.046 197 L HA -0.226 4.114 4.340 0.000 0.000 0.208 197 L C 2.685 179.551 176.870 -0.006 0.000 1.077 197 L CA 1.454 56.289 54.840 -0.009 0.000 0.747 197 L CB -0.511 41.542 42.059 -0.009 0.000 0.896 197 L HN 0.213 nan 8.230 nan 0.000 0.432 198 K N -0.057 120.341 120.400 -0.003 0.000 2.103 198 K HA -0.245 4.075 4.320 0.000 0.000 0.207 198 K C 2.090 178.689 176.600 -0.002 0.000 1.048 198 K CA 1.585 57.871 56.287 -0.001 0.000 0.930 198 K CB 0.024 32.525 32.500 0.001 0.000 0.716 198 K HN 0.398 nan 8.250 nan 0.000 0.444 199 Q N -0.049 119.750 119.800 -0.002 0.000 2.079 199 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 199 Q C 2.163 178.161 176.000 -0.004 0.000 0.974 199 Q CA 1.779 57.580 55.803 -0.003 0.000 0.840 199 Q CB 0.015 28.752 28.738 -0.002 0.000 0.898 199 Q HN 0.370 nan 8.270 nan 0.000 0.430 200 V N -2.463 117.447 119.914 -0.007 0.000 2.788 200 V HA 0.054 4.174 4.120 0.000 0.000 0.251 200 V C 1.196 177.285 176.094 -0.007 0.000 1.068 200 V CA 0.341 62.636 62.300 -0.009 0.000 1.090 200 V CB -0.426 31.389 31.823 -0.013 0.000 0.710 200 V HN 0.165 nan 8.190 nan 0.000 0.467 201 M N 1.834 121.430 119.600 -0.006 0.000 2.252 201 M HA 0.178 4.658 4.480 0.000 0.000 0.348 201 M C 0.629 176.927 176.300 -0.003 0.000 1.334 201 M CA 0.421 55.718 55.300 -0.005 0.000 1.071 201 M CB 0.338 32.936 32.600 -0.004 0.000 1.763 201 M HN 0.352 nan 8.290 nan 0.000 0.452 206 K N 2.162 122.563 120.400 0.001 0.000 2.363 206 K HA 0.183 4.503 4.320 0.000 0.000 0.289 206 K C 0.191 176.792 176.600 0.002 0.000 1.063 206 K CA -0.252 56.035 56.287 0.001 0.000 0.967 206 K CB 0.235 32.736 32.500 0.001 0.000 0.987 206 K HN 0.570 nan 8.250 nan 0.000 0.473 207 L N 5.762 126.986 121.223 0.002 0.000 2.584 207 L HA -0.045 4.295 4.340 0.000 0.000 0.272 207 L C -0.353 176.520 176.870 0.005 0.000 1.195 207 L CA 0.516 55.358 54.840 0.003 0.000 0.920 207 L CB 0.160 42.221 42.059 0.003 0.000 1.173 207 L HN 0.819 nan 8.230 nan 0.000 0.489 208 D N 3.764 124.168 120.400 0.006 0.000 2.636 208 D HA 0.139 4.779 4.640 0.000 0.000 0.275 208 D C -0.918 175.388 176.300 0.010 0.000 1.130 208 D CA -0.732 53.272 54.000 0.007 0.000 1.031 208 D CB 0.691 41.494 40.800 0.006 0.000 1.451 208 D HN 0.488 nan 8.370 nan 0.000 0.505 209 E N 0.819 121.026 120.200 0.012 0.000 1.774 209 E HA 0.379 4.729 4.350 0.000 0.000 0.265 209 E C 0.157 176.766 176.600 0.016 0.000 1.207 209 E CA -0.162 56.248 56.400 0.017 0.000 1.054 209 E CB -1.106 28.605 29.700 0.018 0.000 1.074 209 E HN 0.799 nan 8.360 nan 0.000 0.433 210 A N 2.663 125.487 122.820 0.006 0.000 2.767 210 A HA -0.246 4.074 4.320 0.000 0.000 0.612 210 A C -0.091 177.497 177.584 0.005 0.000 1.827 210 A CA 1.305 53.344 52.037 0.003 0.000 2.094 210 A CB -0.551 18.450 19.000 0.003 0.000 2.079 210 A HN 0.869 nan 8.150 nan 0.000 0.585 211 Q N 0.336 120.134 119.800 -0.004 0.000 2.315 211 Q HA 0.749 5.089 4.340 0.000 0.000 0.273 211 Q C -1.357 174.610 176.000 -0.054 0.000 1.053 211 Q CA -0.830 54.967 55.803 -0.010 0.000 0.817 211 Q CB 1.344 30.080 28.738 -0.003 0.000 1.326 211 Q HN 0.872 nan 8.270 nan 0.000 0.423 212 L N 1.757 122.924 121.223 -0.094 0.000 2.331 212 L HA 0.801 5.141 4.340 0.000 0.000 0.268 212 L C -0.484 176.036 176.870 -0.583 0.000 1.015 212 L CA -0.659 54.009 54.840 -0.286 0.000 0.807 212 L CB 2.100 44.011 42.059 -0.246 0.000 1.293 212 L HN 0.953 nan 8.230 nan 0.000 0.451 213 S N -0.389 114.798 115.700 -0.854 0.000 2.597 213 S HA 0.612 5.082 4.470 0.000 0.000 0.274 213 S C -0.973 173.218 174.600 -0.682 0.000 1.132 213 S CA -0.936 56.722 58.200 -0.903 0.000 0.835 213 S CB 1.105 63.993 63.200 -0.520 0.000 1.092 213 S HN 0.988 nan 8.310 nan 0.000 0.457 214 C N 1.084 120.071 119.300 -0.522 0.000 3.340 214 C HA 0.943 5.403 4.460 0.000 0.000 0.333 214 C C -1.415 173.532 174.990 -0.072 0.000 1.464 214 C CA -0.733 58.170 59.018 -0.190 0.000 1.337 214 C CB 0.966 28.675 27.740 -0.051 0.000 1.740 214 C HN 1.255 nan 8.230 nan 0.000 0.450 215 I N 2.875 123.494 120.570 0.081 0.000 2.571 215 I HA 0.633 4.803 4.170 0.000 0.000 0.286 215 I C -0.467 175.785 176.117 0.226 0.000 1.134 215 I CA 0.196 61.625 61.300 0.214 0.000 1.052 215 I CB 1.525 39.733 38.000 0.347 0.000 1.237 215 I HN 1.209 nan 8.210 nan 0.000 0.435 216 T N 3.267 117.952 114.554 0.218 0.000 2.876 216 T HA 0.394 4.744 4.350 0.000 0.000 0.289 216 T C 0.889 175.710 174.700 0.201 0.000 1.014 216 T CA -0.753 61.500 62.100 0.254 0.000 0.986 216 T CB 2.387 71.318 68.868 0.104 0.000 1.021 216 T HN 0.719 nan 8.240 nan 0.000 0.458 217 K N 1.165 121.624 120.400 0.099 0.000 2.127 217 K HA -0.270 4.050 4.320 0.000 0.000 0.208 217 K C 2.019 178.593 176.600 -0.044 0.000 1.047 217 K CA 1.849 57.993 56.287 -0.238 0.000 0.927 217 K CB -0.081 32.069 32.500 -0.584 0.000 0.716 217 K HN 0.790 nan 8.250 nan 0.000 0.450 218 Q N 0.181 119.991 119.800 0.016 0.000 2.020 218 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 218 Q C 0.384 176.408 176.000 0.041 0.000 0.974 218 Q CA 2.227 58.045 55.803 0.025 0.000 0.829 218 Q CB 0.218 28.973 28.738 0.028 0.000 0.894 218 Q HN 0.443 nan 8.270 nan 0.000 0.433 219 D N -0.963 119.471 120.400 0.057 0.000 2.433 219 D HA 0.266 4.906 4.640 0.000 0.000 0.211 219 D C 0.392 176.748 176.300 0.094 0.000 1.114 219 D CA 0.529 54.566 54.000 0.062 0.000 0.837 219 D CB 0.975 41.802 40.800 0.044 0.000 0.984 219 D HN 0.490 nan 8.370 nan 0.000 0.505 220 G N 1.470 110.346 108.800 0.126 0.000 2.601 220 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 220 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 220 G C -0.389 174.638 174.900 0.211 0.000 1.294 220 G CA -0.564 44.651 45.100 0.192 0.000 0.912 220 G HN 0.286 nan 8.290 nan 0.000 0.574 221 F N 2.254 122.264 119.950 0.099 0.000 2.472 221 F HA 0.618 5.145 4.527 0.000 0.000 0.364 221 F C 0.435 176.278 175.800 0.073 0.000 1.090 221 F CA -0.121 57.924 58.000 0.075 0.000 1.188 221 F CB 0.598 39.628 39.000 0.050 0.000 1.105 221 F HN 0.313 nan 8.300 nan 0.000 0.536 222 K N 8.084 128.122 120.400 -0.604 0.000 2.427 222 K HA 0.433 4.753 4.320 0.000 0.000 0.252 222 K C -0.948 175.310 176.600 -0.569 0.000 0.931 222 K CA -0.554 55.498 56.287 -0.391 0.000 0.793 222 K CB 2.478 34.935 32.500 -0.072 0.000 1.211 222 K HN 0.641 nan 8.250 nan 0.000 0.426 223 I N 3.705 124.076 120.570 -0.330 0.000 2.304 223 I HA 0.226 4.396 4.170 0.000 0.000 0.291 223 I C 0.149 176.301 176.117 0.059 0.000 1.018 223 I CA -0.815 60.359 61.300 -0.210 0.000 1.260 223 I CB 0.448 38.408 38.000 -0.068 0.000 1.390 223 I HN 0.384 nan 8.210 nan 0.000 0.475 224 Y N 5.357 125.579 120.300 -0.131 0.000 2.632 224 Y HA -0.053 4.497 4.550 0.000 0.000 0.329 224 Y C 1.020 176.890 175.900 -0.051 0.000 1.174 224 Y CA -1.088 56.963 58.100 -0.082 0.000 1.469 224 Y CB 0.352 38.771 38.460 -0.069 0.000 1.242 224 Y HN 0.574 nan 8.280 nan 0.000 0.540 225 D N 2.579 123.039 120.400 0.099 0.000 2.339 225 D HA -0.030 4.610 4.640 0.000 0.000 0.245 225 D C 0.211 176.539 176.300 0.046 0.000 1.115 225 D CA -0.352 53.679 54.000 0.051 0.000 0.917 225 D CB 0.760 41.572 40.800 0.020 0.000 1.192 225 D HN 0.643 nan 8.370 nan 0.000 0.428 226 N N 0.590 119.311 118.700 0.035 0.000 2.111 226 N HA -0.268 4.472 4.740 0.000 0.000 0.197 226 N C 1.093 176.614 175.510 0.017 0.000 1.011 226 N CA 1.667 54.734 53.050 0.028 0.000 0.880 226 N CB -0.049 38.450 38.487 0.019 0.000 1.031 226 N HN 0.500 nan 8.380 nan 0.000 0.444 227 E N 0.972 121.175 120.200 0.005 0.000 2.051 227 E HA -0.151 4.199 4.350 0.000 0.000 0.192 227 E C 1.834 178.423 176.600 -0.018 0.000 0.991 227 E CA 0.964 57.360 56.400 -0.007 0.000 0.799 227 E CB -0.079 29.612 29.700 -0.014 0.000 0.748 227 E HN 0.290 nan 8.360 nan 0.000 0.449 228 K N -0.069 120.311 120.400 -0.033 0.000 2.063 228 K HA -0.149 4.171 4.320 0.000 0.000 0.208 228 K C 1.905 178.480 176.600 -0.041 0.000 1.048 228 K CA 1.773 58.013 56.287 -0.079 0.000 0.928 228 K CB -0.135 32.266 32.500 -0.166 0.000 0.713 228 K HN 0.091 nan 8.250 nan 0.000 0.442 229 T N 0.605 115.178 114.554 0.030 0.000 2.812 229 T HA -0.042 4.308 4.350 0.000 0.000 0.264 229 T C 1.823 176.544 174.700 0.034 0.000 1.042 229 T CA 1.044 63.189 62.100 0.075 0.000 1.140 229 T CB -0.283 68.649 68.868 0.106 0.000 0.870 229 T HN 0.416 nan 8.240 nan 0.000 0.445 230 A N 2.017 124.848 122.820 0.019 0.000 1.903 230 A HA -0.263 4.057 4.320 0.000 0.000 0.219 230 A C 2.151 179.737 177.584 0.003 0.000 1.191 230 A CA 2.116 54.158 52.037 0.010 0.000 0.638 230 A CB -0.671 18.332 19.000 0.004 0.000 0.823 230 A HN 0.644 nan 8.150 nan 0.000 0.451 231 E N -0.377 119.819 120.200 -0.006 0.000 2.106 231 E HA -0.091 4.259 4.350 0.000 0.000 0.192 231 E C 1.941 178.536 176.600 -0.008 0.000 0.984 231 E CA 0.964 57.357 56.400 -0.012 0.000 0.806 231 E CB -0.291 29.394 29.700 -0.026 0.000 0.750 231 E HN 0.631 nan 8.360 nan 0.000 0.458 232 L N 1.081 122.304 121.223 -0.001 0.000 2.131 232 L HA -0.081 4.259 4.340 0.000 0.000 0.210 232 L C 1.560 178.438 176.870 0.014 0.000 1.092 232 L CA 0.468 55.314 54.840 0.010 0.000 0.759 232 L CB -0.204 41.877 42.059 0.037 0.000 0.903 232 L HN 0.097 nan 8.230 nan 0.000 0.435 236 E N 1.448 121.646 120.200 -0.003 0.000 2.209 236 E HA -0.154 4.196 4.350 0.000 0.000 0.196 236 E C 1.725 178.323 176.600 -0.002 0.000 0.993 236 E CA 1.063 57.460 56.400 -0.005 0.000 0.819 236 E CB 0.168 29.864 29.700 -0.007 0.000 0.745 236 E HN 0.372 nan 8.360 nan 0.000 0.477 237 L N 0.822 122.046 121.223 0.001 0.000 2.102 237 L HA -0.087 4.253 4.340 0.000 0.000 0.202 237 L C 2.428 179.298 176.870 0.001 0.000 1.076 237 L CA 1.424 56.265 54.840 0.002 0.000 0.761 237 L CB -0.493 41.570 42.059 0.006 0.000 0.921 237 L HN 0.094 nan 8.230 nan 0.000 0.444 238 K N 0.230 120.631 120.400 0.001 0.000 2.063 238 K HA -0.243 4.077 4.320 0.000 0.000 0.208 238 K C 1.766 178.365 176.600 -0.002 0.000 1.048 238 K CA 1.869 58.156 56.287 -0.000 0.000 0.928 238 K CB 0.024 32.523 32.500 -0.000 0.000 0.713 238 K HN 0.420 nan 8.250 nan 0.000 0.442 239 E N 0.363 120.562 120.200 -0.002 0.000 2.031 239 E HA -0.162 4.188 4.350 0.000 0.000 0.193 239 E C 1.967 178.564 176.600 -0.004 0.000 0.994 239 E CA 1.368 57.766 56.400 -0.004 0.000 0.800 239 E CB 0.081 29.778 29.700 -0.005 0.000 0.752 239 E HN 0.262 nan 8.360 nan 0.000 0.447 240 K N 0.651 121.048 120.400 -0.004 0.000 2.280 240 K HA -0.137 4.183 4.320 0.000 0.000 0.202 240 K C 1.943 178.540 176.600 -0.004 0.000 1.047 240 K CA 0.891 57.175 56.287 -0.005 0.000 0.942 240 K CB 0.027 32.524 32.500 -0.006 0.000 0.739 240 K HN 0.207 nan 8.250 nan 0.000 0.457 241 E N 0.615 120.814 120.200 -0.003 0.000 2.051 241 E HA -0.087 4.263 4.350 0.000 0.000 0.189 241 E C 2.018 178.616 176.600 -0.002 0.000 0.979 241 E CA 0.777 57.175 56.400 -0.002 0.000 0.803 241 E CB -0.044 29.655 29.700 -0.001 0.000 0.761 241 E HN 0.258 nan 8.360 nan 0.000 0.451 242 A N 1.454 124.273 122.820 -0.002 0.000 2.178 242 A HA -0.015 4.305 4.320 0.000 0.000 0.218 242 A C 2.250 179.832 177.584 -0.003 0.000 1.157 242 A CA 1.237 53.272 52.037 -0.003 0.000 0.689 242 A CB -0.405 18.594 19.000 -0.003 0.000 0.787 242 A HN 0.252 nan 8.150 nan 0.000 0.465 243 A N -1.769 121.049 122.820 -0.004 0.000 2.172 243 A HA 0.225 4.545 4.320 0.000 0.000 0.216 243 A C 0.861 178.443 177.584 -0.004 0.000 1.154 243 A CA 1.188 53.222 52.037 -0.004 0.000 0.701 243 A CB -0.008 18.989 19.000 -0.005 0.000 0.789 243 A HN 0.425 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440