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 1np7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKHVPPTVLV WFRNDLRLHD HEPLHRALKS GLAITAVYCY DPRQFAQTHQ DATA SEQUENCE GFAKTGPWRS NFLQQSVQNL AESLQKVGNK LLVTTGLPEQ VIPQIAKQIN DATA SEQUENCE AKTIYYHREV TQEELDVERN LVKQLTILGI EAKGYWGSTL CHPEDLPFSI DATA SEQUENCE QDLPDLFTKF RKDIEKKKIS IRPCFFAPSQ LLPSPNIKLE LTAPPPEFFP DATA SEQUENCE QINFDHRSVL AFQGGETAGL ARLQDYFWHG DRLKDYKETR NGMVGADYSS DATA SEQUENCE KFSPWLALGC LSPRFIYQEV KRYEQERVSN DSTHWLIFEL LWRDFFRFVA DATA SEQUENCE QKYGNKLFNR GGLLNKNFPW QEDQVRFELW RSGQTGYPLV DANMRELNLT DATA SEQUENCE GFMSNRGRQN VASFLCKNLG IDWRWGAEWF ESCLIDYDVC SNWGNWNYTA DATA SEQUENCE GIGNDARDFR YFNIPKQSQQ YDPQGTYLRH WLPELKNLPG DKIHQPWLLS DATA SEQUENCE ATEQKQWGVQ LGVDYPRPCV NFHQSVEARR KIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 2.062 122.480 120.400 0.030 0.000 2.276 2 K HA 0.201 4.596 4.320 0.126 0.000 0.259 2 K C -0.325 176.316 176.600 0.069 0.000 1.001 2 K CA -0.198 56.118 56.287 0.049 0.000 0.927 2 K CB 0.317 32.836 32.500 0.032 0.000 0.969 2 K HN 0.190 nan 8.250 nan 0.000 0.490 3 H N 0.879 119.952 119.070 0.005 0.000 2.819 3 H HA 0.142 4.774 4.556 0.126 0.000 0.303 3 H C -1.061 174.271 175.328 0.007 0.000 1.058 3 H CA -0.242 55.809 56.048 0.005 0.000 1.471 3 H CB 0.345 30.111 29.762 0.005 0.000 1.480 3 H HN 0.116 nan 8.280 nan 0.000 0.517 4 V N 9.789 129.390 119.914 -0.522 0.000 2.318 4 V HA 0.247 4.443 4.120 0.126 0.000 0.271 4 V C -1.881 173.868 176.094 -0.575 0.000 1.030 4 V CA -1.565 60.495 62.300 -0.400 0.000 0.844 4 V CB 0.756 32.467 31.823 -0.188 0.000 1.015 4 V HN 0.844 nan 8.190 nan 0.000 0.460 5 P HA 0.258 nan 4.420 nan 0.000 0.272 5 P C -2.647 174.597 177.300 -0.093 0.000 1.230 5 P CA -1.586 61.388 63.100 -0.209 0.000 0.788 5 P CB 0.363 32.046 31.700 -0.028 0.000 0.949 6 P HA 0.058 nan 4.420 nan 0.000 0.269 6 P C -0.159 177.146 177.300 0.008 0.000 1.209 6 P CA 0.511 63.609 63.100 -0.004 0.000 0.776 6 P CB 0.399 32.112 31.700 0.021 0.000 0.876 7 T N -1.147 113.417 114.554 0.017 0.000 2.778 7 T HA 0.659 5.084 4.350 0.126 0.000 0.293 7 T C -0.177 174.562 174.700 0.065 0.000 1.144 7 T CA -0.778 61.341 62.100 0.032 0.000 1.010 7 T CB 1.195 70.076 68.868 0.022 0.000 1.325 7 T HN 0.371 nan 8.240 nan 0.000 0.515 8 V N -0.901 119.063 119.914 0.085 0.000 2.769 8 V HA 0.859 5.054 4.120 0.126 0.000 0.312 8 V C -0.833 175.350 176.094 0.148 0.000 1.061 8 V CA -1.145 61.252 62.300 0.163 0.000 0.931 8 V CB 1.513 33.465 31.823 0.215 0.000 1.010 8 V HN 1.101 nan 8.190 nan 0.000 0.433 9 L N 3.517 124.865 121.223 0.207 0.000 2.356 9 L HA 0.759 5.174 4.340 0.126 0.000 0.277 9 L C -1.113 175.909 176.870 0.253 0.000 0.996 9 L CA -0.683 54.267 54.840 0.182 0.000 0.822 9 L CB 2.003 44.140 42.059 0.129 0.000 1.256 9 L HN 0.682 nan 8.230 nan 0.000 0.413 10 V N 4.093 124.129 119.914 0.205 0.000 2.350 10 V HA 0.215 4.410 4.120 0.126 0.000 0.276 10 V C -0.865 175.355 176.094 0.211 0.000 1.028 10 V CA -0.351 62.036 62.300 0.145 0.000 0.860 10 V CB 1.246 33.043 31.823 -0.043 0.000 0.990 10 V HN 0.740 nan 8.190 nan 0.000 0.453 11 W N 7.493 128.801 121.300 0.012 0.000 2.316 11 W HA 0.660 5.396 4.660 0.127 0.000 0.308 11 W C -1.059 175.480 176.519 0.033 0.000 1.106 11 W CA -1.803 55.581 57.345 0.066 0.000 1.262 11 W CB 0.680 30.161 29.460 0.035 0.000 1.233 11 W HN 0.395 nan 8.180 nan 0.000 0.447 12 F N 6.324 126.282 119.950 0.012 0.000 2.397 12 F HA 0.531 5.133 4.527 0.125 0.000 0.331 12 F C 1.314 176.951 175.800 -0.271 0.000 1.090 12 F CA -0.382 57.596 58.000 -0.037 0.000 1.065 12 F CB 1.532 40.649 39.000 0.195 0.000 1.184 12 F HN 0.411 nan 8.300 nan 0.000 0.499 13 R N 0.449 120.962 120.500 0.022 0.000 4.999 13 R HA 0.213 4.629 4.340 0.126 0.000 0.115 13 R C -0.058 176.358 176.300 0.193 0.000 1.404 13 R CA -0.318 55.776 56.100 -0.012 0.000 0.925 13 R CB 0.115 30.223 30.300 -0.319 0.000 1.282 13 R HN 0.428 nan 8.270 nan 0.000 0.405 14 N N 2.216 120.976 118.700 0.100 0.000 2.458 14 N HA 0.075 4.890 4.740 0.126 0.000 0.274 14 N C -1.242 174.329 175.510 0.101 0.000 1.242 14 N CA 0.301 53.419 53.050 0.114 0.000 0.904 14 N CB 0.978 39.505 38.487 0.066 0.000 1.206 14 N HN 0.329 nan 8.380 nan 0.000 0.510 15 D N -0.226 120.292 120.400 0.196 0.000 2.945 15 D HA 0.056 4.771 4.640 0.126 0.000 0.369 15 D C -0.239 176.337 176.300 0.461 0.000 1.294 15 D CA -0.466 53.675 54.000 0.235 0.000 0.778 15 D CB -0.305 40.635 40.800 0.233 0.000 1.188 15 D HN -0.163 nan 8.370 nan 0.000 0.479 16 L N 2.006 123.392 121.223 0.272 0.000 2.376 16 L HA 0.297 4.712 4.340 0.126 0.000 0.250 16 L C 0.673 177.592 176.870 0.083 0.000 1.335 16 L CA 0.318 55.237 54.840 0.133 0.000 1.214 16 L CB -1.390 40.673 42.059 0.006 0.000 1.395 16 L HN 0.331 nan 8.230 nan 0.000 0.424 17 R N 0.066 120.658 120.500 0.152 0.000 2.716 17 R HA 0.522 4.937 4.340 0.126 0.000 0.271 17 R C -0.496 175.853 176.300 0.082 0.000 1.028 17 R CA -0.933 55.197 56.100 0.048 0.000 0.883 17 R CB 0.885 31.108 30.300 -0.129 0.000 1.250 17 R HN 0.050 nan 8.270 nan 0.000 0.465 18 L N -0.029 121.213 121.223 0.032 0.000 2.537 18 L HA 0.201 4.617 4.340 0.126 0.000 0.224 18 L C 0.511 177.453 176.870 0.120 0.000 1.065 18 L CA -0.108 54.766 54.840 0.056 0.000 0.860 18 L CB -0.158 41.926 42.059 0.043 0.000 1.086 18 L HN 0.734 nan 8.230 nan 0.000 0.482 19 H N -1.602 117.517 119.070 0.082 0.000 2.629 19 H HA 0.141 4.772 4.556 0.125 0.000 0.357 19 H C -0.015 175.411 175.328 0.164 0.000 1.121 19 H CA -0.714 55.375 56.048 0.069 0.000 1.406 19 H CB 0.236 29.917 29.762 -0.135 0.000 1.456 19 H HN 0.025 nan 8.280 nan 0.000 0.579 20 D N 0.898 121.489 120.400 0.317 0.000 2.894 20 D HA -0.283 4.433 4.640 0.126 0.000 0.216 20 D C -1.194 175.277 176.300 0.286 0.000 1.245 20 D CA 0.933 55.134 54.000 0.335 0.000 0.728 20 D CB -1.178 39.833 40.800 0.352 0.000 0.924 20 D HN 0.771 nan 8.370 nan 0.000 0.395 21 H N 1.203 120.372 119.070 0.165 0.000 2.866 21 H HA 0.218 4.850 4.556 0.126 0.000 0.287 21 H C 0.881 176.108 175.328 -0.168 0.000 1.106 21 H CA -0.348 55.752 56.048 0.086 0.000 1.396 21 H CB 0.990 30.794 29.762 0.070 0.000 1.469 21 H HN 0.472 nan 8.280 nan 0.000 0.500 22 E N 4.356 124.388 120.200 -0.281 0.000 2.051 22 E HA -0.084 4.342 4.350 0.126 0.000 0.192 22 E C -1.012 175.111 176.600 -0.794 0.000 0.991 22 E CA 0.763 56.682 56.400 -0.801 0.000 0.799 22 E CB -0.092 29.260 29.700 -0.581 0.000 0.748 22 E HN 0.460 nan 8.360 nan 0.000 0.449 23 P HA -0.176 nan 4.420 nan 0.000 0.215 23 P C 1.508 178.628 177.300 -0.300 0.000 1.157 23 P CA 0.970 63.781 63.100 -0.481 0.000 0.868 23 P CB -0.088 31.420 31.700 -0.321 0.000 0.788 24 L N -1.103 120.084 121.223 -0.060 0.000 2.046 24 L HA -0.202 4.213 4.340 0.126 0.000 0.208 24 L C 2.454 179.175 176.870 -0.249 0.000 1.077 24 L CA 1.953 56.676 54.840 -0.196 0.000 0.747 24 L CB -1.522 40.405 42.059 -0.220 0.000 0.896 24 L HN 0.090 nan 8.230 nan 0.000 0.432 25 H N -0.382 118.485 119.070 -0.337 0.000 2.353 25 H HA -0.112 4.519 4.556 0.126 0.000 0.300 25 H C 2.065 177.160 175.328 -0.387 0.000 1.090 25 H CA 1.521 57.355 56.048 -0.357 0.000 1.327 25 H CB 0.283 29.701 29.762 -0.573 0.000 1.383 25 H HN 0.238 nan 8.280 nan 0.000 0.508 26 R N 0.625 120.843 120.500 -0.469 0.000 2.096 26 R HA -0.021 4.394 4.340 0.126 0.000 0.235 26 R C 2.503 178.432 176.300 -0.617 0.000 1.127 26 R CA 0.955 56.816 56.100 -0.399 0.000 0.968 26 R CB -1.068 29.115 30.300 -0.195 0.000 0.861 26 R HN 0.409 nan 8.270 nan 0.000 0.440 27 A N 1.955 124.175 122.820 -0.999 0.000 1.858 27 A HA -0.162 4.234 4.320 0.126 0.000 0.216 27 A C 2.263 179.555 177.584 -0.487 0.000 1.190 27 A CA 1.755 53.138 52.037 -1.089 0.000 0.617 27 A CB -0.629 17.852 19.000 -0.866 0.000 0.827 27 A HN 0.319 nan 8.150 nan 0.000 0.443 28 L N -2.767 118.226 121.223 -0.384 0.000 2.201 28 L HA -0.001 4.415 4.340 0.126 0.000 0.212 28 L C 1.617 178.349 176.870 -0.231 0.000 1.105 28 L CA 1.930 56.620 54.840 -0.250 0.000 0.775 28 L CB -0.566 41.371 42.059 -0.203 0.000 0.913 28 L HN -0.040 nan 8.230 nan 0.000 0.440 29 K N 0.889 121.105 120.400 -0.308 0.000 2.439 29 K HA 0.048 4.443 4.320 0.126 0.000 0.197 29 K C 2.297 178.832 176.600 -0.108 0.000 1.041 29 K CA 1.098 57.257 56.287 -0.212 0.000 0.970 29 K CB -0.438 31.914 32.500 -0.246 0.000 0.773 29 K HN 0.721 nan 8.250 nan 0.000 0.479 30 S N -0.376 115.259 115.700 -0.108 0.000 2.447 30 S HA -0.028 4.517 4.470 0.126 0.000 0.233 30 S C 1.606 176.196 174.600 -0.016 0.000 1.006 30 S CA 1.046 59.232 58.200 -0.023 0.000 0.957 30 S CB -0.276 62.931 63.200 0.013 0.000 0.773 30 S HN 0.392 nan 8.310 nan 0.000 0.507 31 G N 0.075 108.850 108.800 -0.041 0.000 2.179 31 G HA2 -0.198 3.838 3.960 0.126 0.000 0.260 31 G HA3 -0.198 3.838 3.960 0.126 0.000 0.260 31 G C -0.190 174.704 174.900 -0.010 0.000 0.977 31 G CA 0.418 45.505 45.100 -0.022 0.000 0.641 31 G HN 0.498 nan 8.290 nan 0.000 0.533 32 L N 0.619 121.836 121.223 -0.010 0.000 2.365 32 L HA 0.878 5.293 4.340 0.126 0.000 0.267 32 L C 1.102 177.970 176.870 -0.004 0.000 1.033 32 L CA -0.313 54.529 54.840 0.004 0.000 0.802 32 L CB 0.878 42.951 42.059 0.023 0.000 1.267 32 L HN 0.465 nan 8.230 nan 0.000 0.457 33 A N 1.556 124.380 122.820 0.006 0.000 2.498 33 A HA 0.487 4.883 4.320 0.126 0.000 0.239 33 A C -0.184 177.404 177.584 0.006 0.000 1.068 33 A CA 0.136 52.175 52.037 0.004 0.000 0.766 33 A CB -0.402 18.604 19.000 0.010 0.000 1.003 33 A HN 0.559 nan 8.150 nan 0.000 0.497 34 I N 1.285 121.857 120.570 0.004 0.000 2.441 34 I HA 0.353 4.599 4.170 0.126 0.000 0.295 34 I C -0.082 176.058 176.117 0.038 0.000 0.994 34 I CA -0.269 61.039 61.300 0.012 0.000 1.144 34 I CB 2.264 40.255 38.000 -0.014 0.000 1.314 34 I HN 0.543 nan 8.210 nan 0.000 0.445 35 T N 4.726 119.319 114.554 0.064 0.000 2.807 35 T HA 0.672 5.097 4.350 0.126 0.000 0.279 35 T C -0.352 174.430 174.700 0.136 0.000 0.993 35 T CA -0.538 61.612 62.100 0.084 0.000 0.970 35 T CB 1.680 70.591 68.868 0.073 0.000 0.950 35 T HN 0.674 nan 8.240 nan 0.000 0.441 36 A N 2.798 125.717 122.820 0.165 0.000 2.330 36 A HA 0.863 5.258 4.320 0.126 0.000 0.327 36 A C -0.811 176.941 177.584 0.280 0.000 1.155 36 A CA -0.612 51.596 52.037 0.285 0.000 0.803 36 A CB 0.960 20.142 19.000 0.304 0.000 1.208 36 A HN 0.681 nan 8.150 nan 0.000 0.477 37 V N 1.763 121.919 119.914 0.403 0.000 2.808 37 V HA 0.452 4.647 4.120 0.126 0.000 0.308 37 V C -1.429 174.957 176.094 0.487 0.000 1.099 37 V CA -0.495 62.020 62.300 0.357 0.000 0.920 37 V CB 1.800 33.784 31.823 0.268 0.000 1.014 37 V HN 0.875 nan 8.190 nan 0.000 0.425 38 Y N 3.609 124.061 120.300 0.252 0.000 2.391 38 Y HA 0.696 5.322 4.550 0.125 0.000 0.341 38 Y C -0.547 175.458 175.900 0.175 0.000 0.965 38 Y CA -0.685 57.537 58.100 0.203 0.000 1.067 38 Y CB 1.792 40.261 38.460 0.016 0.000 1.199 38 Y HN 0.796 nan 8.280 nan 0.000 0.450 39 C N 8.089 127.119 119.300 -0.449 0.000 2.316 39 C HA 0.497 5.032 4.460 0.126 0.000 0.324 39 C C -1.090 173.754 174.990 -0.243 0.000 1.226 39 C CA -0.729 58.204 59.018 -0.141 0.000 1.450 39 C CB -1.330 26.431 27.740 0.036 0.000 2.123 39 C HN 0.860 nan 8.230 nan 0.000 0.454 40 Y N 3.836 124.218 120.300 0.138 0.000 2.569 40 Y HA 0.185 4.810 4.550 0.126 0.000 0.332 40 Y C 0.978 177.049 175.900 0.286 0.000 1.120 40 Y CA 0.870 59.180 58.100 0.350 0.000 1.416 40 Y CB 0.295 39.038 38.460 0.473 0.000 1.210 40 Y HN 0.628 nan 8.280 nan 0.000 0.528 41 D N 6.326 126.988 120.400 0.437 0.000 2.359 41 D HA 0.189 4.905 4.640 0.126 0.000 0.230 41 D C -1.981 174.544 176.300 0.375 0.000 1.118 41 D CA -2.463 51.728 54.000 0.317 0.000 0.844 41 D CB 1.676 42.604 40.800 0.214 0.000 1.059 41 D HN 0.245 nan 8.370 nan 0.000 0.493 42 P HA -0.106 nan 4.420 nan 0.000 0.217 42 P C 1.063 178.464 177.300 0.168 0.000 1.148 42 P CA 1.041 64.315 63.100 0.291 0.000 0.828 42 P CB 0.280 32.157 31.700 0.295 0.000 0.783 43 R N -0.563 120.013 120.500 0.126 0.000 2.193 43 R HA -0.105 4.311 4.340 0.126 0.000 0.229 43 R C 2.127 178.416 176.300 -0.019 0.000 1.110 43 R CA 1.037 57.167 56.100 0.050 0.000 0.988 43 R CB -0.517 29.808 30.300 0.042 0.000 0.871 43 R HN 0.406 nan 8.270 nan 0.000 0.458 44 Q N -0.794 118.983 119.800 -0.038 0.000 2.451 44 Q HA -0.012 4.403 4.340 0.126 0.000 0.206 44 Q C 0.227 175.850 176.000 -0.628 0.000 0.947 44 Q CA 0.641 56.277 55.803 -0.277 0.000 0.937 44 Q CB 0.401 28.963 28.738 -0.293 0.000 1.025 44 Q HN 0.315 nan 8.270 nan 0.000 0.511 45 F N -0.972 118.798 119.950 -0.301 0.000 2.668 45 F HA 0.347 4.950 4.527 0.127 0.000 0.301 45 F C 0.938 176.592 175.800 -0.245 0.000 1.106 45 F CA -0.511 57.229 58.000 -0.433 0.000 1.289 45 F CB 0.244 38.574 39.000 -1.117 0.000 1.006 45 F HN -0.028 nan 8.300 nan 0.000 0.535 46 A N 0.267 123.056 122.820 -0.052 0.000 3.474 46 A HA 0.639 5.034 4.320 0.126 0.000 0.159 46 A C 0.299 177.865 177.584 -0.030 0.000 1.939 46 A CA 0.009 52.037 52.037 -0.014 0.000 1.265 46 A CB 0.132 19.129 19.000 -0.006 0.000 1.818 46 A HN 0.166 nan 8.150 nan 0.000 0.767 47 Q N -0.999 118.787 119.800 -0.024 0.000 2.553 47 Q HA 0.496 4.911 4.340 0.126 0.000 0.293 47 Q C -0.715 175.277 176.000 -0.013 0.000 1.038 47 Q CA -0.301 55.491 55.803 -0.017 0.000 0.777 47 Q CB 0.373 29.100 28.738 -0.018 0.000 1.487 47 Q HN 0.763 nan 8.270 nan 0.000 0.426 48 T N -1.992 112.562 114.554 0.000 0.000 2.788 48 T HA 0.209 4.634 4.350 0.126 0.000 0.280 48 T C 0.929 175.641 174.700 0.019 0.000 0.984 48 T CA 0.033 62.133 62.100 0.001 0.000 0.972 48 T CB 0.237 69.142 68.868 0.061 0.000 1.039 48 T HN 0.535 nan 8.240 nan 0.000 0.530 49 H N 0.222 119.206 119.070 -0.143 0.000 2.390 49 H HA -0.026 4.606 4.556 0.126 0.000 0.298 49 H C 2.086 177.231 175.328 -0.305 0.000 1.106 49 H CA 1.676 57.613 56.048 -0.185 0.000 1.297 49 H CB -0.159 29.517 29.762 -0.143 0.000 1.375 49 H HN 0.490 nan 8.280 nan 0.000 0.509 50 Q N -0.512 119.087 119.800 -0.335 0.000 2.365 50 Q HA 0.179 4.595 4.340 0.126 0.000 0.203 50 Q C 1.281 176.824 176.000 -0.763 0.000 0.929 50 Q CA 0.614 56.000 55.803 -0.694 0.000 0.948 50 Q CB 0.465 28.531 28.738 -1.120 0.000 1.043 50 Q HN 0.714 nan 8.270 nan 0.000 0.505 51 G N 0.146 108.652 108.800 -0.490 0.000 2.194 51 G HA2 -0.246 3.789 3.960 0.126 0.000 0.236 51 G HA3 -0.246 3.789 3.960 0.126 0.000 0.236 51 G C 0.052 174.816 174.900 -0.226 0.000 0.987 51 G CA -0.396 44.491 45.100 -0.356 0.000 0.635 51 G HN 0.333 nan 8.290 nan 0.000 0.520 52 F N 1.906 121.858 119.950 0.004 0.000 2.506 52 F HA 0.522 5.125 4.527 0.126 0.000 0.351 52 F C 1.360 177.172 175.800 0.019 0.000 1.136 52 F CA -0.253 57.797 58.000 0.084 0.000 1.298 52 F CB 0.677 39.796 39.000 0.198 0.000 1.145 52 F HN 0.301 nan 8.300 nan 0.000 0.593 53 A N 3.177 126.133 122.820 0.226 0.000 2.546 53 A HA 0.036 4.431 4.320 0.126 0.000 0.243 53 A C 1.475 179.056 177.584 -0.004 0.000 1.063 53 A CA -0.351 51.728 52.037 0.070 0.000 0.757 53 A CB 0.156 19.184 19.000 0.046 0.000 0.991 53 A HN 1.018 nan 8.150 nan 0.000 0.503 54 K N 1.063 121.414 120.400 -0.080 0.000 2.103 54 K HA -0.088 4.308 4.320 0.126 0.000 0.207 54 K C -0.100 176.348 176.600 -0.253 0.000 1.048 54 K CA 1.707 57.899 56.287 -0.159 0.000 0.930 54 K CB 0.038 32.428 32.500 -0.183 0.000 0.716 54 K HN 0.697 nan 8.250 nan 0.000 0.444 55 T N 0.719 115.094 114.554 -0.297 0.000 2.991 55 T HA 0.318 4.744 4.350 0.126 0.000 0.347 55 T C -0.159 174.445 174.700 -0.161 0.000 1.122 55 T CA -0.699 61.217 62.100 -0.306 0.000 1.062 55 T CB 1.457 69.969 68.868 -0.593 0.000 1.043 55 T HN 0.313 nan 8.240 nan 0.000 0.491 56 G N 3.636 112.354 108.800 -0.136 0.000 2.712 56 G HA2 0.260 4.296 3.960 0.126 0.000 0.258 56 G HA3 0.260 4.296 3.960 0.126 0.000 0.258 56 G C -0.861 173.989 174.900 -0.083 0.000 1.241 56 G CA -1.070 43.966 45.100 -0.106 0.000 0.923 56 G HN 0.352 nan 8.290 nan 0.000 0.548 57 P HA -0.133 nan 4.420 nan 0.000 0.217 57 P C 1.190 178.347 177.300 -0.238 0.000 1.150 57 P CA 1.551 64.495 63.100 -0.261 0.000 0.832 57 P CB 0.019 31.431 31.700 -0.479 0.000 0.787 58 W N 0.728 122.051 121.300 0.038 0.000 2.355 58 W HA 0.005 4.741 4.660 0.127 0.000 0.309 58 W C 3.063 179.613 176.519 0.051 0.000 1.206 58 W CA 0.624 57.990 57.345 0.035 0.000 1.284 58 W CB -1.013 28.412 29.460 -0.058 0.000 1.145 58 W HN -0.096 nan 8.180 nan 0.000 0.502 59 R N 0.943 121.559 120.500 0.194 0.000 2.093 59 R HA -0.130 4.285 4.340 0.126 0.000 0.224 59 R C 2.469 178.930 176.300 0.268 0.000 1.101 59 R CA 1.748 57.943 56.100 0.159 0.000 0.979 59 R CB -0.445 29.889 30.300 0.055 0.000 0.877 59 R HN 0.175 nan 8.270 nan 0.000 0.441 60 S N 0.424 116.282 115.700 0.264 0.000 2.382 60 S HA -0.112 4.433 4.470 0.126 0.000 0.228 60 S C 1.628 176.555 174.600 0.545 0.000 1.027 60 S CA 1.210 59.696 58.200 0.476 0.000 0.991 60 S CB -0.435 63.053 63.200 0.479 0.000 0.823 60 S HN 0.382 nan 8.310 nan 0.000 0.469 61 N N 0.544 119.467 118.700 0.372 0.000 2.216 61 N HA 0.017 4.833 4.740 0.126 0.000 0.183 61 N C 1.419 177.065 175.510 0.227 0.000 1.017 61 N CA 1.168 54.377 53.050 0.265 0.000 0.861 61 N CB -0.418 38.189 38.487 0.201 0.000 0.986 61 N HN 0.517 nan 8.380 nan 0.000 0.428 62 F N 1.876 121.901 119.950 0.125 0.000 2.186 62 F HA -0.121 4.482 4.527 0.127 0.000 0.299 62 F C 2.200 178.035 175.800 0.058 0.000 1.090 62 F CA 0.657 58.692 58.000 0.057 0.000 1.307 62 F CB -0.227 38.761 39.000 -0.021 0.000 1.019 62 F HN -0.074 nan 8.300 nan 0.000 0.489 63 L N 0.661 122.066 121.223 0.304 0.000 2.017 63 L HA -0.214 4.202 4.340 0.126 0.000 0.208 63 L C 2.453 179.386 176.870 0.106 0.000 1.073 63 L CA 2.153 57.132 54.840 0.233 0.000 0.745 63 L CB -1.355 40.953 42.059 0.414 0.000 0.894 63 L HN 0.353 nan 8.230 nan 0.000 0.432 64 Q N -0.919 118.962 119.800 0.136 0.000 2.096 64 Q HA -0.288 4.127 4.340 0.126 0.000 0.204 64 Q C 2.205 178.120 176.000 -0.143 0.000 0.982 64 Q CA 2.292 58.038 55.803 -0.094 0.000 0.850 64 Q CB -0.132 28.259 28.738 -0.579 0.000 0.901 64 Q HN 0.706 nan 8.270 nan 0.000 0.422 65 Q N -0.682 119.031 119.800 -0.146 0.000 2.119 65 Q HA -0.107 4.309 4.340 0.126 0.000 0.201 65 Q C 2.213 178.092 176.000 -0.202 0.000 0.972 65 Q CA 1.503 57.204 55.803 -0.170 0.000 0.847 65 Q CB 0.106 28.740 28.738 -0.174 0.000 0.903 65 Q HN 0.265 nan 8.270 nan 0.000 0.433 66 S N 0.206 115.751 115.700 -0.258 0.000 2.368 66 S HA -0.097 4.449 4.470 0.126 0.000 0.224 66 S C 2.126 176.600 174.600 -0.211 0.000 1.029 66 S CA 0.981 59.043 58.200 -0.231 0.000 0.988 66 S CB -0.116 62.954 63.200 -0.216 0.000 0.838 66 S HN 0.140 nan 8.310 nan 0.000 0.462 67 V N 2.073 121.834 119.914 -0.255 0.000 2.358 67 V HA -0.207 3.989 4.120 0.126 0.000 0.246 67 V C 2.455 178.423 176.094 -0.210 0.000 1.047 67 V CA 1.603 63.698 62.300 -0.342 0.000 1.035 67 V CB -0.737 30.820 31.823 -0.443 0.000 0.658 67 V HN 0.490 nan 8.190 nan 0.000 0.452 68 Q N -0.113 119.597 119.800 -0.151 0.000 2.084 68 Q HA -0.221 4.194 4.340 0.126 0.000 0.202 68 Q C 2.318 178.252 176.000 -0.109 0.000 0.978 68 Q CA 1.709 57.444 55.803 -0.113 0.000 0.844 68 Q CB -0.386 28.289 28.738 -0.106 0.000 0.898 68 Q HN 0.717 nan 8.270 nan 0.000 0.426 69 N N 0.694 119.325 118.700 -0.116 0.000 2.166 69 N HA -0.171 4.645 4.740 0.126 0.000 0.186 69 N C 1.922 177.365 175.510 -0.111 0.000 1.019 69 N CA 0.667 53.660 53.050 -0.094 0.000 0.856 69 N CB 0.076 38.517 38.487 -0.077 0.000 0.993 69 N HN 0.146 nan 8.380 nan 0.000 0.426 70 L N 1.555 122.682 121.223 -0.160 0.000 2.046 70 L HA -0.016 4.399 4.340 0.126 0.000 0.208 70 L C 2.380 179.133 176.870 -0.194 0.000 1.077 70 L CA 1.774 56.483 54.840 -0.217 0.000 0.747 70 L CB -0.913 40.933 42.059 -0.355 0.000 0.896 70 L HN 0.175 nan 8.230 nan 0.000 0.432 71 A N -0.811 121.914 122.820 -0.158 0.000 1.933 71 A HA -0.214 4.182 4.320 0.126 0.000 0.218 71 A C 2.154 179.691 177.584 -0.078 0.000 1.175 71 A CA 1.817 53.791 52.037 -0.106 0.000 0.628 71 A CB -0.565 18.392 19.000 -0.072 0.000 0.814 71 A HN 0.634 nan 8.150 nan 0.000 0.444 72 E N -0.227 119.928 120.200 -0.075 0.000 2.107 72 E HA -0.078 4.347 4.350 0.126 0.000 0.191 72 E C 2.233 178.803 176.600 -0.051 0.000 0.982 72 E CA 1.118 57.485 56.400 -0.055 0.000 0.809 72 E CB -0.112 29.558 29.700 -0.050 0.000 0.756 72 E HN 0.575 nan 8.360 nan 0.000 0.459 73 S N 1.088 116.749 115.700 -0.064 0.000 2.383 73 S HA -0.079 4.467 4.470 0.126 0.000 0.227 73 S C 2.019 176.590 174.600 -0.048 0.000 1.026 73 S CA 0.731 58.900 58.200 -0.052 0.000 0.981 73 S CB -0.100 63.065 63.200 -0.058 0.000 0.818 73 S HN 0.166 nan 8.310 nan 0.000 0.472 74 L N 1.230 122.414 121.223 -0.065 0.000 2.109 74 L HA -0.100 4.315 4.340 0.126 0.000 0.207 74 L C 2.786 179.639 176.870 -0.029 0.000 1.086 74 L CA 1.128 55.940 54.840 -0.048 0.000 0.760 74 L CB -0.419 41.601 42.059 -0.064 0.000 0.910 74 L HN 0.367 nan 8.230 nan 0.000 0.437 75 Q N 0.609 120.390 119.800 -0.031 0.000 2.119 75 Q HA -0.265 4.151 4.340 0.126 0.000 0.201 75 Q C 2.203 178.193 176.000 -0.017 0.000 0.972 75 Q CA 1.540 57.331 55.803 -0.020 0.000 0.847 75 Q CB 0.073 28.798 28.738 -0.021 0.000 0.903 75 Q HN 0.307 nan 8.270 nan 0.000 0.433 76 K N 0.029 120.417 120.400 -0.020 0.000 2.147 76 K HA -0.102 4.293 4.320 0.126 0.000 0.205 76 K C 1.418 178.011 176.600 -0.012 0.000 1.049 76 K CA 1.366 57.644 56.287 -0.016 0.000 0.936 76 K CB 0.142 32.631 32.500 -0.019 0.000 0.722 76 K HN 0.304 nan 8.250 nan 0.000 0.446 77 V N -2.803 117.104 119.914 -0.011 0.000 3.331 77 V HA 0.392 4.587 4.120 0.126 0.000 0.332 77 V C 0.611 176.702 176.094 -0.005 0.000 1.341 77 V CA 0.155 62.451 62.300 -0.006 0.000 1.218 77 V CB -0.267 31.554 31.823 -0.003 0.000 1.152 77 V HN 0.346 nan 8.190 nan 0.000 0.445 78 G N 0.386 109.183 108.800 -0.006 0.000 2.143 78 G HA2 -0.292 3.743 3.960 0.126 0.000 0.248 78 G HA3 -0.292 3.743 3.960 0.126 0.000 0.248 78 G C 0.200 175.100 174.900 -0.000 0.000 0.991 78 G CA 0.640 45.738 45.100 -0.003 0.000 0.689 78 G HN 0.699 nan 8.290 nan 0.000 0.522 79 N N 0.172 118.871 118.700 -0.001 0.000 3.312 79 N HA 0.728 5.543 4.740 0.126 0.000 0.361 79 N C -0.276 175.236 175.510 0.003 0.000 1.476 79 N CA 0.311 53.364 53.050 0.004 0.000 0.669 79 N CB 1.310 39.802 38.487 0.008 0.000 1.629 79 N HN 0.618 nan 8.380 nan 0.000 0.612 80 K N -0.186 120.219 120.400 0.008 0.000 2.625 80 K HA 0.377 4.772 4.320 0.126 0.000 0.284 80 K C -1.963 174.645 176.600 0.014 0.000 0.984 80 K CA -0.786 55.504 56.287 0.005 0.000 0.865 80 K CB 0.871 33.378 32.500 0.012 0.000 1.468 80 K HN 0.229 nan 8.250 nan 0.000 0.407 81 L N 2.739 123.961 121.223 -0.001 0.000 2.265 81 L HA 0.420 4.835 4.340 0.126 0.000 0.289 81 L C -1.199 175.705 176.870 0.057 0.000 1.033 81 L CA -0.573 54.273 54.840 0.010 0.000 0.814 81 L CB 0.942 42.963 42.059 -0.062 0.000 1.203 81 L HN 0.662 nan 8.230 nan 0.000 0.423 82 L N 6.306 127.588 121.223 0.098 0.000 2.369 82 L HA 0.343 4.758 4.340 0.126 0.000 0.279 82 L C -0.497 176.466 176.870 0.155 0.000 1.108 82 L CA -0.442 54.464 54.840 0.110 0.000 0.852 82 L CB 0.920 43.044 42.059 0.109 0.000 1.169 82 L HN 0.346 nan 8.230 nan 0.000 0.452 83 V N 3.211 123.218 119.914 0.156 0.000 2.417 83 V HA 0.565 4.761 4.120 0.126 0.000 0.291 83 V C 0.185 176.419 176.094 0.232 0.000 1.024 83 V CA -0.211 62.231 62.300 0.237 0.000 0.861 83 V CB 1.690 33.659 31.823 0.242 0.000 0.985 83 V HN 0.868 nan 8.190 nan 0.000 0.436 84 T N 3.038 117.757 114.554 0.275 0.000 2.647 84 T HA 0.672 5.097 4.350 0.126 0.000 0.295 84 T C -0.905 173.971 174.700 0.293 0.000 1.126 84 T CA -0.197 62.035 62.100 0.221 0.000 1.040 84 T CB 2.291 71.240 68.868 0.134 0.000 1.472 84 T HN 0.661 nan 8.240 nan 0.000 0.500 85 T N 0.306 114.982 114.554 0.204 0.000 2.933 85 T HA 0.789 5.215 4.350 0.126 0.000 0.305 85 T C -0.219 174.571 174.700 0.150 0.000 1.092 85 T CA 0.044 62.282 62.100 0.231 0.000 1.008 85 T CB 1.369 70.338 68.868 0.168 0.000 1.102 85 T HN 1.304 nan 8.240 nan 0.000 0.469 86 G N 0.964 109.866 108.800 0.170 0.000 2.357 86 G HA2 0.234 4.269 3.960 0.126 0.000 0.289 86 G HA3 0.234 4.269 3.960 0.126 0.000 0.289 86 G C -1.889 173.071 174.900 0.100 0.000 1.302 86 G CA -1.214 43.954 45.100 0.113 0.000 0.936 86 G HN 0.795 nan 8.290 nan 0.000 0.513 87 L N 1.474 122.731 121.223 0.057 0.000 2.369 87 L HA 0.236 4.652 4.340 0.126 0.000 0.279 87 L C -1.342 175.520 176.870 -0.013 0.000 1.108 87 L CA -1.442 53.420 54.840 0.035 0.000 0.852 87 L CB 1.304 43.372 42.059 0.015 0.000 1.169 87 L HN 0.323 nan 8.230 nan 0.000 0.452 88 P HA -0.231 nan 4.420 nan 0.000 0.216 88 P C 1.308 178.436 177.300 -0.287 0.000 1.153 88 P CA 1.129 64.149 63.100 -0.134 0.000 0.858 88 P CB 0.103 31.805 31.700 0.004 0.000 0.789 89 E N -0.059 120.013 120.200 -0.214 0.000 2.333 89 E HA -0.239 4.186 4.350 0.126 0.000 0.198 89 E C 1.854 178.348 176.600 -0.176 0.000 1.007 89 E CA 1.134 57.397 56.400 -0.229 0.000 0.845 89 E CB -0.592 29.024 29.700 -0.140 0.000 0.766 89 E HN 0.413 nan 8.360 nan 0.000 0.507 90 Q N 0.569 120.290 119.800 -0.131 0.000 2.388 90 Q HA 0.009 4.424 4.340 0.126 0.000 0.204 90 Q C 2.319 178.258 176.000 -0.101 0.000 0.946 90 Q CA 0.563 56.310 55.803 -0.094 0.000 0.880 90 Q CB 0.457 29.163 28.738 -0.053 0.000 0.997 90 Q HN 0.177 nan 8.270 nan 0.000 0.552 91 V N 1.847 121.703 119.914 -0.097 0.000 2.307 91 V HA -0.247 3.949 4.120 0.126 0.000 0.245 91 V C 2.410 178.430 176.094 -0.123 0.000 1.045 91 V CA 1.197 63.449 62.300 -0.081 0.000 1.024 91 V CB -0.500 31.298 31.823 -0.041 0.000 0.651 91 V HN 0.404 nan 8.190 nan 0.000 0.449 92 I N 0.173 120.609 120.570 -0.222 0.000 2.163 92 I HA -0.139 4.107 4.170 0.126 0.000 0.243 92 I C 0.123 176.117 176.117 -0.206 0.000 1.085 92 I CA 1.839 62.973 61.300 -0.277 0.000 1.347 92 I CB -2.809 34.837 38.000 -0.589 0.000 1.044 92 I HN 0.335 nan 8.210 nan 0.000 0.408 93 P HA -0.140 nan 4.420 nan 0.000 0.218 93 P C 1.860 179.101 177.300 -0.098 0.000 1.149 93 P CA 1.312 64.322 63.100 -0.150 0.000 0.817 93 P CB -0.032 31.578 31.700 -0.150 0.000 0.785 94 Q N -0.803 118.944 119.800 -0.087 0.000 2.050 94 Q HA -0.126 4.289 4.340 0.126 0.000 0.202 94 Q C 2.162 178.134 176.000 -0.046 0.000 0.980 94 Q CA 1.272 57.041 55.803 -0.057 0.000 0.840 94 Q CB -0.578 28.133 28.738 -0.046 0.000 0.898 94 Q HN 0.282 nan 8.270 nan 0.000 0.424 95 I N 0.552 121.094 120.570 -0.047 0.000 2.179 95 I HA -0.288 3.958 4.170 0.126 0.000 0.242 95 I C 2.460 178.561 176.117 -0.027 0.000 1.088 95 I CA 0.945 62.229 61.300 -0.027 0.000 1.357 95 I CB -0.479 37.513 38.000 -0.014 0.000 1.051 95 I HN 0.170 nan 8.210 nan 0.000 0.409 96 A N 0.762 123.556 122.820 -0.043 0.000 1.917 96 A HA -0.301 4.094 4.320 0.126 0.000 0.219 96 A C 2.395 179.960 177.584 -0.032 0.000 1.182 96 A CA 2.203 54.218 52.037 -0.036 0.000 0.633 96 A CB -0.602 18.363 19.000 -0.059 0.000 0.819 96 A HN 0.389 nan 8.150 nan 0.000 0.448 97 K N -0.668 119.709 120.400 -0.039 0.000 2.057 97 K HA -0.179 4.216 4.320 0.126 0.000 0.206 97 K C 2.254 178.838 176.600 -0.027 0.000 1.050 97 K CA 1.592 57.859 56.287 -0.033 0.000 0.935 97 K CB -0.208 32.271 32.500 -0.035 0.000 0.715 97 K HN 0.641 nan 8.250 nan 0.000 0.439 98 Q N 0.342 120.127 119.800 -0.025 0.000 2.119 98 Q HA -0.111 4.304 4.340 0.126 0.000 0.201 98 Q C 1.982 177.968 176.000 -0.023 0.000 0.972 98 Q CA 1.620 57.410 55.803 -0.021 0.000 0.847 98 Q CB -0.092 28.637 28.738 -0.016 0.000 0.903 98 Q HN 0.563 nan 8.270 nan 0.000 0.433 99 I N -2.676 117.882 120.570 -0.019 0.000 3.793 99 I HA 0.205 4.451 4.170 0.126 0.000 0.315 99 I C -0.052 176.049 176.117 -0.027 0.000 1.275 99 I CA -0.083 61.205 61.300 -0.019 0.000 1.214 99 I CB 0.007 38.006 38.000 -0.002 0.000 1.018 99 I HN 0.071 nan 8.210 nan 0.000 0.439 100 N N 2.001 120.684 118.700 -0.029 0.000 2.758 100 N HA -0.194 4.621 4.740 0.126 0.000 0.248 100 N C -0.017 175.486 175.510 -0.012 0.000 1.076 100 N CA 0.709 53.741 53.050 -0.029 0.000 0.696 100 N CB -1.080 37.375 38.487 -0.054 0.000 0.979 100 N HN 0.716 nan 8.380 nan 0.000 0.550 101 A N 0.422 123.241 122.820 -0.003 0.000 2.440 101 A HA 0.248 4.643 4.320 0.126 0.000 0.251 101 A C 1.281 178.874 177.584 0.014 0.000 1.089 101 A CA 0.177 52.224 52.037 0.018 0.000 0.779 101 A CB 0.458 19.472 19.000 0.024 0.000 1.022 101 A HN 0.442 nan 8.150 nan 0.000 0.492 102 K N 0.428 120.848 120.400 0.033 0.000 2.242 102 K HA 0.084 4.480 4.320 0.126 0.000 0.200 102 K C -0.280 176.328 176.600 0.012 0.000 1.050 102 K CA 1.075 57.376 56.287 0.024 0.000 0.981 102 K CB 0.304 32.828 32.500 0.040 0.000 0.795 102 K HN 0.757 nan 8.250 nan 0.000 0.477 103 T N 0.624 115.200 114.554 0.037 0.000 2.923 103 T HA 0.417 4.842 4.350 0.126 0.000 0.311 103 T C -1.251 173.452 174.700 0.006 0.000 1.183 103 T CA -0.695 61.380 62.100 -0.041 0.000 1.020 103 T CB 2.056 70.845 68.868 -0.131 0.000 1.165 103 T HN -0.184 nan 8.240 nan 0.000 0.482 104 I N 2.502 123.029 120.570 -0.072 0.000 2.378 104 I HA 0.465 4.711 4.170 0.126 0.000 0.291 104 I C -1.132 175.025 176.117 0.067 0.000 0.992 104 I CA -0.810 60.535 61.300 0.075 0.000 1.154 104 I CB 0.870 38.890 38.000 0.033 0.000 1.315 104 I HN 0.554 nan 8.210 nan 0.000 0.448 105 Y N 7.218 127.656 120.300 0.230 0.000 2.341 105 Y HA 0.645 5.270 4.550 0.125 0.000 0.337 105 Y C -0.334 175.742 175.900 0.293 0.000 1.014 105 Y CA -0.641 57.606 58.100 0.245 0.000 1.111 105 Y CB 1.207 39.727 38.460 0.099 0.000 1.194 105 Y HN 0.529 nan 8.280 nan 0.000 0.462 106 Y N -1.769 118.633 120.300 0.170 0.000 2.689 106 Y HA 0.600 5.226 4.550 0.126 0.000 0.333 106 Y C -1.756 174.091 175.900 -0.088 0.000 1.208 106 Y CA -1.887 56.225 58.100 0.021 0.000 1.055 106 Y CB 0.912 39.482 38.460 0.183 0.000 1.304 106 Y HN 0.579 nan 8.280 nan 0.000 0.455 107 H N 1.129 120.123 119.070 -0.126 0.000 2.473 107 H HA 0.589 5.221 4.556 0.126 0.000 0.327 107 H C -0.536 174.670 175.328 -0.204 0.000 1.105 107 H CA -0.738 55.172 56.048 -0.231 0.000 1.280 107 H CB 1.106 30.763 29.762 -0.176 0.000 1.450 107 H HN 0.458 nan 8.280 nan 0.000 0.492 108 R N 2.311 122.648 120.500 -0.273 0.000 2.490 108 R HA 0.182 4.597 4.340 0.126 0.000 0.278 108 R C -0.013 176.245 176.300 -0.071 0.000 1.069 108 R CA -0.568 55.328 56.100 -0.340 0.000 1.080 108 R CB 0.911 30.527 30.300 -1.140 0.000 1.030 108 R HN 0.618 nan 8.270 nan 0.000 0.491 109 E N 0.882 121.128 120.200 0.076 0.000 2.303 109 E HA 0.204 4.630 4.350 0.126 0.000 0.254 109 E C 0.406 177.186 176.600 0.299 0.000 0.979 109 E CA -0.397 56.117 56.400 0.190 0.000 0.843 109 E CB 1.837 31.615 29.700 0.129 0.000 1.245 109 E HN 0.405 nan 8.360 nan 0.000 0.413 110 V N -3.192 116.882 119.914 0.267 0.000 3.485 110 V HA 0.191 4.387 4.120 0.126 0.000 0.280 110 V C 0.587 176.796 176.094 0.191 0.000 1.495 110 V CA 0.176 62.634 62.300 0.264 0.000 1.018 110 V CB 0.418 32.379 31.823 0.230 0.000 0.818 110 V HN 0.588 nan 8.190 nan 0.000 0.436 111 T N -2.746 111.912 114.554 0.174 0.000 2.928 111 T HA 0.311 4.737 4.350 0.126 0.000 0.284 111 T C 0.919 175.709 174.700 0.149 0.000 1.008 111 T CA 0.188 62.399 62.100 0.185 0.000 1.057 111 T CB 2.083 71.082 68.868 0.219 0.000 1.018 111 T HN 0.222 nan 8.240 nan 0.000 0.493 112 Q N 1.312 121.206 119.800 0.157 0.000 2.028 112 Q HA -0.311 4.105 4.340 0.126 0.000 0.213 112 Q C 1.726 177.757 176.000 0.053 0.000 1.017 112 Q CA 2.630 58.492 55.803 0.098 0.000 0.875 112 Q CB -0.482 28.311 28.738 0.091 0.000 0.962 112 Q HN 0.930 nan 8.270 nan 0.000 0.413 113 E N -0.223 119.981 120.200 0.007 0.000 2.049 113 E HA -0.221 4.205 4.350 0.126 0.000 0.198 113 E C 2.010 178.639 176.600 0.048 0.000 1.007 113 E CA 1.643 58.043 56.400 0.000 0.000 0.809 113 E CB -0.063 29.610 29.700 -0.045 0.000 0.749 113 E HN 0.404 nan 8.360 nan 0.000 0.450 114 E N 0.457 120.698 120.200 0.069 0.000 2.106 114 E HA -0.146 4.279 4.350 0.126 0.000 0.192 114 E C 1.833 178.504 176.600 0.119 0.000 0.984 114 E CA 0.418 56.877 56.400 0.098 0.000 0.806 114 E CB -0.093 29.666 29.700 0.097 0.000 0.750 114 E HN 0.071 nan 8.360 nan 0.000 0.458 115 L N 0.984 122.275 121.223 0.113 0.000 2.056 115 L HA -0.144 4.271 4.340 0.126 0.000 0.207 115 L C 1.314 178.239 176.870 0.092 0.000 1.078 115 L CA 1.758 56.668 54.840 0.116 0.000 0.749 115 L CB -0.395 41.735 42.059 0.119 0.000 0.901 115 L HN 0.044 nan 8.230 nan 0.000 0.433 116 D N -1.167 119.276 120.400 0.073 0.000 2.144 116 D HA -0.143 4.573 4.640 0.126 0.000 0.199 116 D C 2.339 178.667 176.300 0.046 0.000 0.984 116 D CA 1.307 55.337 54.000 0.050 0.000 0.834 116 D CB -0.136 40.686 40.800 0.036 0.000 0.955 116 D HN 0.193 nan 8.370 nan 0.000 0.465 117 V N 2.036 121.995 119.914 0.075 0.000 2.237 117 V HA -0.259 3.936 4.120 0.126 0.000 0.245 117 V C 2.541 178.674 176.094 0.065 0.000 1.046 117 V CA 2.235 64.587 62.300 0.086 0.000 1.007 117 V CB -0.758 31.172 31.823 0.178 0.000 0.638 117 V HN 0.361 nan 8.190 nan 0.000 0.445 118 E N 0.523 120.810 120.200 0.146 0.000 2.110 118 E HA -0.253 4.172 4.350 0.126 0.000 0.193 118 E C 2.273 178.854 176.600 -0.032 0.000 0.988 118 E CA 1.292 57.739 56.400 0.080 0.000 0.804 118 E CB -0.367 29.450 29.700 0.194 0.000 0.745 118 E HN 0.515 nan 8.360 nan 0.000 0.458 119 R N 0.749 121.257 120.500 0.014 0.000 2.073 119 R HA -0.054 4.362 4.340 0.126 0.000 0.234 119 R C 2.061 178.337 176.300 -0.040 0.000 1.134 119 R CA 1.993 58.092 56.100 -0.002 0.000 0.952 119 R CB -0.320 29.994 30.300 0.024 0.000 0.850 119 R HN 0.288 nan 8.270 nan 0.000 0.433 120 N N 0.462 119.135 118.700 -0.044 0.000 2.244 120 N HA -0.110 4.706 4.740 0.126 0.000 0.183 120 N C 1.764 177.205 175.510 -0.115 0.000 1.016 120 N CA 0.445 53.458 53.050 -0.063 0.000 0.866 120 N CB 0.038 38.496 38.487 -0.049 0.000 0.980 120 N HN 0.123 nan 8.380 nan 0.000 0.430 121 L N 0.562 121.681 121.223 -0.173 0.000 2.027 121 L HA -0.131 4.285 4.340 0.126 0.000 0.206 121 L C 1.813 178.537 176.870 -0.244 0.000 1.074 121 L CA 1.041 55.711 54.840 -0.284 0.000 0.745 121 L CB -0.151 41.603 42.059 -0.508 0.000 0.898 121 L HN 0.005 nan 8.230 nan 0.000 0.433 122 V N 0.012 119.802 119.914 -0.207 0.000 2.407 122 V HA -0.303 3.893 4.120 0.126 0.000 0.248 122 V C 2.486 178.518 176.094 -0.103 0.000 1.055 122 V CA 1.973 64.182 62.300 -0.151 0.000 1.049 122 V CB -0.641 31.124 31.823 -0.097 0.000 0.662 122 V HN 0.441 nan 8.190 nan 0.000 0.455 123 K N -0.457 119.891 120.400 -0.087 0.000 2.057 123 K HA -0.195 4.200 4.320 0.126 0.000 0.207 123 K C 2.344 178.901 176.600 -0.072 0.000 1.049 123 K CA 1.318 57.566 56.287 -0.064 0.000 0.931 123 K CB -0.202 32.268 32.500 -0.051 0.000 0.714 123 K HN 0.403 nan 8.250 nan 0.000 0.440 124 Q N 0.315 120.059 119.800 -0.093 0.000 2.119 124 Q HA -0.097 4.318 4.340 0.126 0.000 0.201 124 Q C 2.147 178.092 176.000 -0.092 0.000 0.972 124 Q CA 0.977 56.726 55.803 -0.091 0.000 0.847 124 Q CB -0.156 28.516 28.738 -0.111 0.000 0.903 124 Q HN 0.194 nan 8.270 nan 0.000 0.433 125 L N 0.425 121.582 121.223 -0.111 0.000 2.046 125 L HA -0.122 4.293 4.340 0.126 0.000 0.208 125 L C 2.304 179.131 176.870 -0.071 0.000 1.077 125 L CA 1.800 56.579 54.840 -0.100 0.000 0.747 125 L CB -1.227 40.759 42.059 -0.122 0.000 0.896 125 L HN 0.165 nan 8.230 nan 0.000 0.432 126 T N -0.404 114.111 114.554 -0.065 0.000 2.720 126 T HA -0.175 4.250 4.350 0.126 0.000 0.268 126 T C 2.013 176.689 174.700 -0.041 0.000 1.037 126 T CA 1.493 63.564 62.100 -0.048 0.000 1.144 126 T CB -0.260 68.583 68.868 -0.042 0.000 0.864 126 T HN 0.217 nan 8.240 nan 0.000 0.444 127 I N 0.601 121.145 120.570 -0.043 0.000 2.286 127 I HA -0.110 4.136 4.170 0.126 0.000 0.248 127 I C 1.845 177.942 176.117 -0.034 0.000 1.115 127 I CA 1.217 62.495 61.300 -0.036 0.000 1.392 127 I CB -0.269 37.708 38.000 -0.038 0.000 1.065 127 I HN 0.217 nan 8.210 nan 0.000 0.418 128 L N 0.274 121.473 121.223 -0.041 0.000 2.599 128 L HA 0.161 4.577 4.340 0.126 0.000 0.230 128 L C 1.443 178.294 176.870 -0.031 0.000 1.141 128 L CA 0.473 55.290 54.840 -0.037 0.000 0.877 128 L CB -0.378 41.654 42.059 -0.045 0.000 1.009 128 L HN 0.467 nan 8.230 nan 0.000 0.447 129 G N 1.133 109.915 108.800 -0.032 0.000 2.160 129 G HA2 -0.275 3.761 3.960 0.126 0.000 0.244 129 G HA3 -0.275 3.761 3.960 0.126 0.000 0.244 129 G C 0.061 174.944 174.900 -0.028 0.000 1.022 129 G CA -0.112 44.972 45.100 -0.026 0.000 0.741 129 G HN 0.309 nan 8.290 nan 0.000 0.508 130 I N 0.354 120.901 120.570 -0.038 0.000 2.377 130 I HA 0.364 4.609 4.170 0.126 0.000 0.293 130 I C 0.659 176.745 176.117 -0.052 0.000 0.987 130 I CA -0.797 60.478 61.300 -0.041 0.000 1.185 130 I CB 1.651 39.622 38.000 -0.048 0.000 1.341 130 I HN 0.212 nan 8.210 nan 0.000 0.455 131 E N 4.375 124.543 120.200 -0.054 0.000 2.373 131 E HA 0.561 4.987 4.350 0.126 0.000 0.263 131 E C -0.880 175.663 176.600 -0.096 0.000 1.073 131 E CA -0.510 55.847 56.400 -0.072 0.000 0.894 131 E CB 1.186 30.839 29.700 -0.078 0.000 1.008 131 E HN 0.714 nan 8.360 nan 0.000 0.420 132 A N 3.965 126.735 122.820 -0.084 0.000 2.359 132 A HA 0.420 4.815 4.320 0.126 0.000 0.303 132 A C -1.158 176.396 177.584 -0.049 0.000 1.066 132 A CA -0.753 51.266 52.037 -0.030 0.000 0.730 132 A CB 1.011 20.019 19.000 0.013 0.000 1.211 132 A HN 0.547 nan 8.150 nan 0.000 0.439 133 K N 1.980 122.305 120.400 -0.125 0.000 2.483 133 K HA 0.522 4.918 4.320 0.126 0.000 0.256 133 K C 0.011 176.250 176.600 -0.602 0.000 0.961 133 K CA -0.360 55.713 56.287 -0.356 0.000 0.873 133 K CB 2.194 34.444 32.500 -0.417 0.000 1.107 133 K HN 0.785 nan 8.250 nan 0.000 0.432 134 G N 2.263 110.512 108.800 -0.917 0.000 2.371 134 G HA2 0.527 4.562 3.960 0.126 0.000 0.326 134 G HA3 0.527 4.562 3.960 0.126 0.000 0.326 134 G C -1.258 172.900 174.900 -1.235 0.000 1.127 134 G CA -0.283 43.961 45.100 -1.426 0.000 0.885 134 G HN 0.405 nan 8.290 nan 0.000 0.477 135 Y N -0.820 119.061 120.300 -0.699 0.000 2.536 135 Y HA 0.503 5.128 4.550 0.125 0.000 0.347 135 Y C -0.759 174.943 175.900 -0.330 0.000 1.000 135 Y CA -0.961 56.899 58.100 -0.400 0.000 1.051 135 Y CB 2.128 40.436 38.460 -0.253 0.000 1.259 135 Y HN 0.578 nan 8.280 nan 0.000 0.468 136 W N 0.943 122.338 121.300 0.159 0.000 2.308 136 W HA 0.545 5.283 4.660 0.128 0.000 0.311 136 W C 0.546 177.104 176.519 0.066 0.000 1.088 136 W CA -0.464 56.889 57.345 0.014 0.000 1.309 136 W CB 1.311 30.605 29.460 -0.276 0.000 1.229 136 W HN 0.791 nan 8.180 nan 0.000 0.427 137 G N 0.368 109.359 108.800 0.318 0.000 4.213 137 G HA2 -0.013 4.022 3.960 0.126 0.000 0.274 137 G HA3 -0.013 4.022 3.960 0.126 0.000 0.274 137 G C 0.708 175.573 174.900 -0.058 0.000 1.033 137 G CA -0.144 45.045 45.100 0.148 0.000 0.822 137 G HN 0.368 nan 8.290 nan 0.000 0.432 138 S N 0.398 116.093 115.700 -0.009 0.000 2.478 138 S HA 0.071 4.616 4.470 0.126 0.000 0.222 138 S C 1.426 176.036 174.600 0.017 0.000 1.008 138 S CA 0.771 58.954 58.200 -0.029 0.000 0.928 138 S CB 0.234 63.440 63.200 0.009 0.000 0.781 138 S HN 0.603 nan 8.310 nan 0.000 0.518 139 T N 0.166 114.742 114.554 0.037 0.000 2.929 139 T HA 0.539 4.964 4.350 0.126 0.000 0.284 139 T C 0.903 175.659 174.700 0.094 0.000 1.014 139 T CA -0.765 61.352 62.100 0.028 0.000 1.051 139 T CB 1.374 70.222 68.868 -0.033 0.000 1.028 139 T HN -0.054 nan 8.240 nan 0.000 0.485 140 L N 1.365 122.653 121.223 0.108 0.000 2.017 140 L HA 0.189 4.605 4.340 0.126 0.000 0.208 140 L C 0.848 177.764 176.870 0.078 0.000 1.073 140 L CA 1.280 56.175 54.840 0.091 0.000 0.745 140 L CB -0.522 41.597 42.059 0.101 0.000 0.894 140 L HN 0.834 nan 8.230 nan 0.000 0.432 141 C N 1.266 120.659 119.300 0.156 0.000 2.347 141 C HA 0.296 4.831 4.460 0.126 0.000 0.353 141 C C 0.321 175.465 174.990 0.256 0.000 1.273 141 C CA -1.072 58.049 59.018 0.173 0.000 1.861 141 C CB -0.691 27.175 27.740 0.210 0.000 2.420 141 C HN 0.334 nan 8.230 nan 0.000 0.542 142 H N 4.265 123.400 119.070 0.107 0.000 2.803 142 H HA 0.097 4.728 4.556 0.125 0.000 0.330 142 H C -1.652 173.693 175.328 0.029 0.000 1.057 142 H CA -1.007 55.112 56.048 0.117 0.000 1.458 142 H CB 1.268 31.090 29.762 0.100 0.000 1.470 142 H HN 0.425 nan 8.280 nan 0.000 0.560 143 P HA -0.155 nan 4.420 nan 0.000 0.216 143 P C 0.779 178.048 177.300 -0.052 0.000 1.150 143 P CA 1.556 64.523 63.100 -0.220 0.000 0.843 143 P CB 0.271 31.604 31.700 -0.611 0.000 0.787 144 E N -1.178 119.196 120.200 0.290 0.000 2.418 144 E HA -0.101 4.325 4.350 0.126 0.000 0.197 144 E C 0.745 177.350 176.600 0.008 0.000 1.026 144 E CA 0.575 57.060 56.400 0.141 0.000 0.862 144 E CB -0.276 29.515 29.700 0.152 0.000 0.799 144 E HN 0.316 nan 8.360 nan 0.000 0.518 145 D N -0.027 120.380 120.400 0.011 0.000 2.349 145 D HA 0.075 4.791 4.640 0.126 0.000 0.214 145 D C 0.292 176.487 176.300 -0.176 0.000 1.063 145 D CA 0.105 54.059 54.000 -0.076 0.000 0.847 145 D CB 0.367 41.140 40.800 -0.045 0.000 0.933 145 D HN 0.110 nan 8.370 nan 0.000 0.513 146 L N 2.290 123.365 121.223 -0.246 0.000 2.461 146 L HA 0.111 4.527 4.340 0.126 0.000 0.272 146 L C -0.980 175.559 176.870 -0.552 0.000 1.197 146 L CA -1.036 53.508 54.840 -0.493 0.000 0.836 146 L CB 0.470 42.183 42.059 -0.577 0.000 1.105 146 L HN -0.155 nan 8.230 nan 0.000 0.477 147 P HA -0.002 nan 4.420 nan 0.000 0.249 147 P C -0.738 176.331 177.300 -0.385 0.000 1.241 147 P CA 0.589 63.371 63.100 -0.529 0.000 0.781 147 P CB -0.067 31.351 31.700 -0.471 0.000 1.088 148 F N -2.349 117.545 119.950 -0.094 0.000 2.713 148 F HA 0.551 5.151 4.527 0.122 0.000 0.311 148 F C -0.181 175.552 175.800 -0.112 0.000 1.141 148 F CA -2.270 55.680 58.000 -0.084 0.000 0.939 148 F CB -0.026 38.936 39.000 -0.063 0.000 1.325 148 F HN -0.292 nan 8.300 nan 0.000 0.453 149 S N 1.192 117.011 115.700 0.198 0.000 2.603 149 S HA 0.359 4.905 4.470 0.126 0.000 0.268 149 S C 0.993 175.629 174.600 0.060 0.000 1.317 149 S CA -0.720 57.522 58.200 0.070 0.000 1.012 149 S CB 0.767 63.980 63.200 0.021 0.000 0.926 149 S HN 0.588 nan 8.310 nan 0.000 0.539 150 I N 1.107 121.654 120.570 -0.038 0.000 2.208 150 I HA -0.168 4.077 4.170 0.126 0.000 0.245 150 I C 2.513 178.565 176.117 -0.109 0.000 1.097 150 I CA 1.549 62.795 61.300 -0.089 0.000 1.363 150 I CB -1.820 36.120 38.000 -0.100 0.000 1.051 150 I HN 0.664 nan 8.210 nan 0.000 0.413 151 Q N 0.560 120.304 119.800 -0.095 0.000 2.181 151 Q HA -0.158 4.257 4.340 0.126 0.000 0.205 151 Q C 1.284 177.201 176.000 -0.138 0.000 0.980 151 Q CA 1.180 56.909 55.803 -0.125 0.000 0.862 151 Q CB -0.275 28.413 28.738 -0.085 0.000 0.905 151 Q HN 0.464 nan 8.270 nan 0.000 0.429 152 D N -0.428 119.905 120.400 -0.111 0.000 2.358 152 D HA 0.045 4.761 4.640 0.126 0.000 0.224 152 D C -0.308 175.784 176.300 -0.346 0.000 1.123 152 D CA -0.199 53.713 54.000 -0.147 0.000 0.833 152 D CB 0.006 40.775 40.800 -0.051 0.000 0.946 152 D HN 0.147 nan 8.370 nan 0.000 0.505 153 L N 3.210 124.217 121.223 -0.359 0.000 2.559 153 L HA 0.114 4.530 4.340 0.126 0.000 0.274 153 L C -2.101 174.547 176.870 -0.371 0.000 1.205 153 L CA -0.799 53.719 54.840 -0.536 0.000 0.907 153 L CB 0.143 42.057 42.059 -0.241 0.000 1.153 153 L HN -0.160 nan 8.230 nan 0.000 0.490 154 P HA 0.047 nan 4.420 nan 0.000 0.269 154 P C -0.711 176.643 177.300 0.091 0.000 1.215 154 P CA -0.132 62.883 63.100 -0.143 0.000 0.780 154 P CB 0.681 32.299 31.700 -0.138 0.000 0.898 155 D N 0.810 121.281 120.400 0.118 0.000 2.355 155 D HA 0.079 4.794 4.640 0.126 0.000 0.218 155 D C 0.502 176.983 176.300 0.302 0.000 1.004 155 D CA 0.780 54.924 54.000 0.240 0.000 0.880 155 D CB 0.295 41.192 40.800 0.161 0.000 0.911 155 D HN 0.293 nan 8.370 nan 0.000 0.528 156 L N 1.050 122.364 121.223 0.152 0.000 2.287 156 L HA 0.201 4.617 4.340 0.126 0.000 0.287 156 L C 1.103 177.864 176.870 -0.182 0.000 1.022 156 L CA -0.817 54.059 54.840 0.059 0.000 0.814 156 L CB 1.652 43.715 42.059 0.007 0.000 1.217 156 L HN -0.187 nan 8.230 nan 0.000 0.420 157 F N 2.682 122.263 119.950 -0.616 0.000 2.087 157 F HA -0.285 4.302 4.527 0.100 0.000 0.299 157 F C 2.184 177.580 175.800 -0.674 0.000 1.100 157 F CA 2.445 59.670 58.000 -1.291 0.000 1.226 157 F CB -0.083 37.894 39.000 -1.704 0.000 0.983 157 F HN 0.568 nan 8.300 nan 0.000 0.479 158 T N 0.536 114.794 114.554 -0.493 0.000 2.665 158 T HA -0.312 4.114 4.350 0.126 0.000 0.268 158 T C 2.018 176.454 174.700 -0.441 0.000 1.035 158 T CA 2.032 63.853 62.100 -0.466 0.000 1.151 158 T CB -0.412 68.346 68.868 -0.182 0.000 0.862 158 T HN 0.311 nan 8.240 nan 0.000 0.438 159 K N -0.125 120.104 120.400 -0.284 0.000 2.057 159 K HA -0.092 4.304 4.320 0.126 0.000 0.206 159 K C 2.105 178.590 176.600 -0.191 0.000 1.050 159 K CA 1.123 57.296 56.287 -0.190 0.000 0.935 159 K CB -0.310 32.129 32.500 -0.101 0.000 0.715 159 K HN 0.317 nan 8.250 nan 0.000 0.439 160 F N 2.163 121.874 119.950 -0.398 0.000 2.069 160 F HA -0.234 4.365 4.527 0.119 0.000 0.298 160 F C 2.442 178.015 175.800 -0.377 0.000 1.113 160 F CA 1.629 59.459 58.000 -0.283 0.000 1.214 160 F CB -0.361 38.403 39.000 -0.395 0.000 0.978 160 F HN -0.055 nan 8.300 nan 0.000 0.474 161 R N 0.956 120.921 120.500 -0.892 0.000 2.083 161 R HA -0.151 4.264 4.340 0.126 0.000 0.237 161 R C 2.188 178.116 176.300 -0.619 0.000 1.137 161 R CA 1.631 57.152 56.100 -0.965 0.000 0.951 161 R CB -0.429 29.103 30.300 -1.280 0.000 0.851 161 R HN 0.250 nan 8.270 nan 0.000 0.434 162 K N 0.707 120.818 120.400 -0.481 0.000 2.057 162 K HA -0.125 4.270 4.320 0.126 0.000 0.207 162 K C 1.774 178.224 176.600 -0.250 0.000 1.049 162 K CA 1.380 57.480 56.287 -0.311 0.000 0.931 162 K CB -0.481 31.878 32.500 -0.235 0.000 0.714 162 K HN 0.221 nan 8.250 nan 0.000 0.440 163 D N 1.083 121.348 120.400 -0.225 0.000 2.123 163 D HA -0.135 4.580 4.640 0.126 0.000 0.196 163 D C 1.977 178.135 176.300 -0.236 0.000 0.992 163 D CA 1.124 55.037 54.000 -0.145 0.000 0.833 163 D CB -0.236 40.593 40.800 0.048 0.000 0.954 163 D HN 0.400 nan 8.370 nan 0.000 0.455 164 I N -0.426 119.917 120.570 -0.377 0.000 2.286 164 I HA -0.141 4.104 4.170 0.126 0.000 0.245 164 I C 2.166 178.114 176.117 -0.281 0.000 1.104 164 I CA 1.208 62.265 61.300 -0.405 0.000 1.397 164 I CB -0.676 36.985 38.000 -0.564 0.000 1.072 164 I HN -0.023 nan 8.210 nan 0.000 0.417 165 E N 2.650 122.692 120.200 -0.263 0.000 2.072 165 E HA -0.159 4.267 4.350 0.126 0.000 0.190 165 E C 1.238 177.756 176.600 -0.137 0.000 0.982 165 E CA 0.784 57.081 56.400 -0.172 0.000 0.803 165 E CB -0.408 29.200 29.700 -0.153 0.000 0.755 165 E HN 0.502 nan 8.360 nan 0.000 0.453 166 K N 0.712 121.024 120.400 -0.146 0.000 3.165 166 K HA 0.092 4.488 4.320 0.126 0.000 0.270 166 K C 0.364 176.899 176.600 -0.109 0.000 1.111 166 K CA 0.165 56.386 56.287 -0.110 0.000 1.216 166 K CB 0.255 32.693 32.500 -0.104 0.000 1.229 166 K HN -0.034 nan 8.250 nan 0.000 0.435 167 K N 0.211 120.539 120.400 -0.120 0.000 2.596 167 K HA 0.061 4.456 4.320 0.126 0.000 0.202 167 K C -0.872 175.661 176.600 -0.112 0.000 1.638 167 K CA -0.044 56.171 56.287 -0.120 0.000 1.022 167 K CB 0.507 32.911 32.500 -0.160 0.000 1.382 167 K HN -0.090 nan 8.250 nan 0.000 0.622 168 K N 1.633 121.971 120.400 -0.104 0.000 3.451 168 K HA -0.160 4.235 4.320 0.126 0.000 0.273 168 K C 0.562 177.105 176.600 -0.095 0.000 0.944 168 K CA 0.682 56.919 56.287 -0.084 0.000 0.734 168 K CB -1.499 30.965 32.500 -0.059 0.000 1.437 168 K HN 0.257 nan 8.250 nan 0.000 0.454 169 I N -0.721 119.773 120.570 -0.128 0.000 2.248 169 I HA -0.209 4.036 4.170 0.126 0.000 0.248 169 I C 0.929 176.983 176.117 -0.105 0.000 1.107 169 I CA 1.506 62.724 61.300 -0.137 0.000 1.373 169 I CB -1.062 36.830 38.000 -0.179 0.000 1.055 169 I HN 0.649 nan 8.210 nan 0.000 0.418 170 S N -0.189 115.455 115.700 -0.093 0.000 3.092 170 S HA -0.117 4.429 4.470 0.126 0.000 0.857 170 S C -0.541 173.993 174.600 -0.109 0.000 1.014 170 S CA -0.423 57.732 58.200 -0.076 0.000 1.283 170 S CB -0.330 62.837 63.200 -0.056 0.000 0.910 170 S HN 0.151 nan 8.310 nan 0.000 0.245 171 I N 5.241 125.723 120.570 -0.146 0.000 2.353 171 I HA 0.366 4.612 4.170 0.126 0.000 0.293 171 I C 1.318 177.375 176.117 -0.100 0.000 0.992 171 I CA -0.231 60.947 61.300 -0.203 0.000 1.268 171 I CB 1.291 38.972 38.000 -0.532 0.000 1.387 171 I HN 0.649 nan 8.210 nan 0.000 0.478 172 R N 6.629 127.088 120.500 -0.068 0.000 2.537 172 R HA 0.196 4.611 4.340 0.126 0.000 0.280 172 R C -2.025 174.208 176.300 -0.111 0.000 1.058 172 R CA -1.158 54.893 56.100 -0.081 0.000 1.057 172 R CB -0.068 30.206 30.300 -0.043 0.000 0.973 172 R HN 0.424 nan 8.270 nan 0.000 0.438 173 P HA 0.005 nan 4.420 nan 0.000 0.269 173 P C -0.311 176.788 177.300 -0.335 0.000 1.215 173 P CA -0.329 62.651 63.100 -0.200 0.000 0.780 173 P CB 0.592 32.152 31.700 -0.233 0.000 0.898 174 C N 2.170 121.337 119.300 -0.222 0.000 2.601 174 C HA 0.293 4.829 4.460 0.126 0.000 0.409 174 C C 0.943 175.671 174.990 -0.437 0.000 1.293 174 C CA -0.212 58.698 59.018 -0.181 0.000 2.101 174 C CB -1.498 26.302 27.740 0.101 0.000 2.639 174 C HN 0.422 nan 8.230 nan 0.000 0.592 175 F N 1.619 121.471 119.950 -0.165 0.000 2.410 175 F HA 0.394 4.996 4.527 0.126 0.000 0.334 175 F C 0.545 176.269 175.800 -0.127 0.000 1.134 175 F CA -0.164 57.672 58.000 -0.274 0.000 1.227 175 F CB 0.349 39.219 39.000 -0.216 0.000 1.194 175 F HN 0.389 nan 8.300 nan 0.000 0.571 176 F N 1.313 121.416 119.950 0.254 0.000 2.389 176 F HA 0.463 5.066 4.527 0.126 0.000 0.337 176 F C 0.638 176.559 175.800 0.202 0.000 1.112 176 F CA -1.274 56.844 58.000 0.197 0.000 1.192 176 F CB 0.254 39.346 39.000 0.154 0.000 1.185 176 F HN 0.448 nan 8.300 nan 0.000 0.552 177 A N 4.497 127.542 122.820 0.375 0.000 2.440 177 A HA 0.471 4.867 4.320 0.126 0.000 0.251 177 A C -2.141 175.555 177.584 0.186 0.000 1.089 177 A CA -1.179 50.999 52.037 0.234 0.000 0.779 177 A CB -0.690 18.411 19.000 0.168 0.000 1.022 177 A HN 0.506 nan 8.150 nan 0.000 0.492 178 P HA 0.167 nan 4.420 nan 0.000 0.278 178 P C 0.466 177.796 177.300 0.050 0.000 1.238 178 P CA -0.103 63.051 63.100 0.089 0.000 0.794 178 P CB 1.472 33.205 31.700 0.055 0.000 0.955 179 S N 0.055 115.773 115.700 0.030 0.000 2.503 179 S HA 0.040 4.586 4.470 0.126 0.000 0.215 179 S C 0.687 175.290 174.600 0.005 0.000 1.003 179 S CA -0.005 58.201 58.200 0.011 0.000 0.910 179 S CB 0.036 63.235 63.200 -0.002 0.000 0.790 179 S HN 0.610 nan 8.310 nan 0.000 0.514 180 Q N 0.397 120.201 119.800 0.006 0.000 2.320 180 Q HA 0.514 4.929 4.340 0.126 0.000 0.272 180 Q C -2.333 173.666 176.000 -0.002 0.000 1.023 180 Q CA -0.532 55.271 55.803 0.001 0.000 0.855 180 Q CB 1.927 30.664 28.738 -0.001 0.000 1.367 180 Q HN 0.467 nan 8.270 nan 0.000 0.406 181 L N 4.347 125.567 121.223 -0.004 0.000 2.457 181 L HA 0.420 4.836 4.340 0.126 0.000 0.266 181 L C 0.076 176.942 176.870 -0.006 0.000 0.979 181 L CA -0.648 54.186 54.840 -0.010 0.000 0.857 181 L CB 1.983 44.038 42.059 -0.007 0.000 1.213 181 L HN 0.575 nan 8.230 nan 0.000 0.418 182 L N 6.553 127.770 121.223 -0.008 0.000 2.584 182 L HA 0.188 4.604 4.340 0.126 0.000 0.272 182 L C -1.959 174.912 176.870 0.002 0.000 1.195 182 L CA -0.789 54.050 54.840 -0.003 0.000 0.920 182 L CB 0.956 43.013 42.059 -0.004 0.000 1.173 182 L HN 0.324 nan 8.230 nan 0.000 0.489 183 P HA 0.211 nan 4.420 nan 0.000 0.285 183 P C -1.046 176.261 177.300 0.011 0.000 1.269 183 P CA -0.622 62.485 63.100 0.011 0.000 0.844 183 P CB 1.671 33.378 31.700 0.011 0.000 1.094 184 S N 1.531 117.238 115.700 0.013 0.000 2.614 184 S HA 0.471 5.016 4.470 0.126 0.000 0.265 184 S C -2.229 172.376 174.600 0.007 0.000 1.303 184 S CA -0.973 57.232 58.200 0.008 0.000 1.000 184 S CB -1.080 62.123 63.200 0.004 0.000 0.935 184 S HN 0.293 nan 8.310 nan 0.000 0.551 185 P HA 0.239 nan 4.420 nan 0.000 0.269 185 P C -0.652 176.651 177.300 0.005 0.000 1.215 185 P CA -0.294 62.811 63.100 0.008 0.000 0.780 185 P CB 0.114 31.820 31.700 0.010 0.000 0.898 186 N N 1.423 120.127 118.700 0.008 0.000 2.412 186 N HA 0.092 4.908 4.740 0.126 0.000 0.254 186 N C -0.467 175.046 175.510 0.004 0.000 1.232 186 N CA 0.767 53.821 53.050 0.007 0.000 0.880 186 N CB -0.122 38.370 38.487 0.008 0.000 1.076 186 N HN 0.219 nan 8.380 nan 0.000 0.458 187 I N 1.386 121.958 120.570 0.004 0.000 2.569 187 I HA 0.197 4.442 4.170 0.126 0.000 0.290 187 I C -0.009 176.111 176.117 0.005 0.000 1.088 187 I CA -0.671 60.630 61.300 0.001 0.000 1.047 187 I CB 1.839 39.837 38.000 -0.005 0.000 1.237 187 I HN 0.342 nan 8.210 nan 0.000 0.421 188 K N 6.244 126.646 120.400 0.003 0.000 2.378 188 K HA 0.535 4.931 4.320 0.126 0.000 0.288 188 K C -0.859 175.744 176.600 0.005 0.000 1.057 188 K CA -0.078 56.212 56.287 0.005 0.000 0.971 188 K CB 0.774 33.276 32.500 0.004 0.000 0.975 188 K HN 0.402 nan 8.250 nan 0.000 0.475 189 L N 2.032 123.261 121.223 0.009 0.000 2.370 189 L HA 0.313 4.728 4.340 0.126 0.000 0.266 189 L C -0.042 176.836 176.870 0.013 0.000 1.002 189 L CA -0.829 54.017 54.840 0.010 0.000 0.818 189 L CB 2.089 44.158 42.059 0.016 0.000 1.325 189 L HN 0.597 nan 8.230 nan 0.000 0.418 190 E N 3.543 123.749 120.200 0.011 0.000 2.052 190 E HA 0.381 4.806 4.350 0.126 0.000 0.283 190 E C -1.466 175.146 176.600 0.020 0.000 1.071 190 E CA -0.356 56.051 56.400 0.011 0.000 0.851 190 E CB 0.593 30.297 29.700 0.006 0.000 1.066 190 E HN 0.420 nan 8.360 nan 0.000 0.396 191 L N 3.863 125.102 121.223 0.027 0.000 2.329 191 L HA 0.398 4.814 4.340 0.126 0.000 0.279 191 L C -0.204 176.689 176.870 0.038 0.000 1.014 191 L CA -0.858 54.007 54.840 0.043 0.000 0.814 191 L CB 2.110 44.202 42.059 0.055 0.000 1.257 191 L HN 0.442 nan 8.230 nan 0.000 0.424 192 T N 2.117 116.699 114.554 0.047 0.000 2.756 192 T HA 0.504 4.930 4.350 0.126 0.000 0.290 192 T C 0.301 175.027 174.700 0.044 0.000 0.985 192 T CA -0.485 61.632 62.100 0.028 0.000 0.955 192 T CB 1.470 70.347 68.868 0.015 0.000 0.930 192 T HN 0.667 nan 8.240 nan 0.000 0.451 193 A N 6.000 128.831 122.820 0.017 0.000 2.483 193 A HA 0.490 4.885 4.320 0.126 0.000 0.238 193 A C -1.860 175.691 177.584 -0.055 0.000 1.070 193 A CA -1.205 50.842 52.037 0.016 0.000 0.770 193 A CB -0.297 18.697 19.000 -0.010 0.000 1.008 193 A HN 0.550 nan 8.150 nan 0.000 0.497 194 P HA 0.173 nan 4.420 nan 0.000 0.268 194 P C -2.647 174.410 177.300 -0.406 0.000 1.205 194 P CA -1.004 61.909 63.100 -0.312 0.000 0.771 194 P CB -0.096 31.296 31.700 -0.513 0.000 0.858 195 P HA 0.108 nan 4.420 nan 0.000 0.268 195 P C -2.100 174.905 177.300 -0.491 0.000 1.204 195 P CA -1.319 61.396 63.100 -0.641 0.000 0.768 195 P CB -0.322 30.863 31.700 -0.859 0.000 0.842 196 P HA -0.191 nan 4.420 nan 0.000 0.218 196 P C 1.505 178.768 177.300 -0.061 0.000 1.148 196 P CA 1.480 64.566 63.100 -0.024 0.000 0.822 196 P CB -0.160 31.527 31.700 -0.020 0.000 0.784 197 E N -0.537 119.572 120.200 -0.151 0.000 2.333 197 E HA -0.185 4.241 4.350 0.126 0.000 0.198 197 E C 1.734 178.310 176.600 -0.039 0.000 1.007 197 E CA 0.999 57.356 56.400 -0.071 0.000 0.845 197 E CB -1.350 28.323 29.700 -0.044 0.000 0.766 197 E HN 0.373 nan 8.360 nan 0.000 0.507 198 F N 0.125 119.720 119.950 -0.593 0.000 2.365 198 F HA -0.001 4.602 4.527 0.126 0.000 0.300 198 F C 0.530 175.775 175.800 -0.926 0.000 1.090 198 F CA 0.228 57.630 58.000 -0.997 0.000 1.408 198 F CB 0.136 37.938 39.000 -1.996 0.000 1.060 198 F HN -0.098 nan 8.300 nan 0.000 0.534 199 F N 0.993 121.009 119.950 0.110 0.000 2.531 199 F HA 0.320 4.922 4.527 0.125 0.000 0.333 199 F C -2.344 173.470 175.800 0.023 0.000 1.292 199 F CA -2.747 55.296 58.000 0.073 0.000 1.184 199 F CB -0.508 38.514 39.000 0.036 0.000 1.426 199 F HN -0.281 nan 8.300 nan 0.000 0.559 200 P HA -0.051 nan 4.420 nan 0.000 0.266 200 P C -0.202 177.111 177.300 0.023 0.000 1.195 200 P CA -0.179 62.947 63.100 0.042 0.000 0.768 200 P CB 0.968 32.667 31.700 -0.002 0.000 0.838 201 Q N 1.778 121.589 119.800 0.019 0.000 2.304 201 Q HA 0.088 4.503 4.340 0.126 0.000 0.301 201 Q C -0.469 175.508 176.000 -0.038 0.000 1.063 201 Q CA 0.777 56.588 55.803 0.012 0.000 0.947 201 Q CB -0.090 28.662 28.738 0.023 0.000 1.201 201 Q HN 0.291 nan 8.270 nan 0.000 0.389 202 I N 3.903 124.458 120.570 -0.026 0.000 2.460 202 I HA 0.253 4.499 4.170 0.126 0.000 0.298 202 I C -0.425 175.739 176.117 0.079 0.000 0.989 202 I CA -0.444 60.808 61.300 -0.080 0.000 1.173 202 I CB 1.620 39.573 38.000 -0.078 0.000 1.338 202 I HN 0.747 nan 8.210 nan 0.000 0.456 203 N N 5.887 124.662 118.700 0.125 0.000 2.609 203 N HA 0.217 5.033 4.740 0.126 0.000 0.234 203 N C -0.560 175.163 175.510 0.355 0.000 1.001 203 N CA -0.433 52.744 53.050 0.213 0.000 0.926 203 N CB 0.853 39.436 38.487 0.160 0.000 1.130 203 N HN 0.373 nan 8.380 nan 0.000 0.510 204 F N 2.226 122.293 119.950 0.195 0.000 2.572 204 F HA -0.032 4.570 4.527 0.125 0.000 0.370 204 F C 0.600 176.399 175.800 -0.002 0.000 1.103 204 F CA 0.226 58.316 58.000 0.150 0.000 1.286 204 F CB 0.495 39.511 39.000 0.026 0.000 1.105 204 F HN 0.336 nan 8.300 nan 0.000 0.583 205 D N 5.603 125.479 120.400 -0.873 0.000 2.349 205 D HA 0.085 4.801 4.640 0.126 0.000 0.232 205 D C 0.778 176.459 176.300 -1.032 0.000 1.071 205 D CA -0.266 53.353 54.000 -0.635 0.000 0.832 205 D CB 0.557 41.215 40.800 -0.238 0.000 1.086 205 D HN 0.652 nan 8.370 nan 0.000 0.504 206 H N 2.984 121.795 119.070 -0.432 0.000 2.568 206 H HA 0.000 4.632 4.556 0.126 0.000 0.281 206 H C 1.135 176.362 175.328 -0.168 0.000 1.028 206 H CA 0.653 56.584 56.048 -0.195 0.000 1.199 206 H CB 0.543 30.308 29.762 0.004 0.000 1.352 206 H HN 0.355 nan 8.280 nan 0.000 0.605 207 R N 0.337 120.699 120.500 -0.231 0.000 2.299 207 R HA 0.029 4.445 4.340 0.126 0.000 0.197 207 R C 1.042 177.386 176.300 0.073 0.000 0.971 207 R CA -0.110 55.794 56.100 -0.327 0.000 1.030 207 R CB 0.339 29.893 30.300 -1.244 0.000 0.932 207 R HN -0.062 nan 8.270 nan 0.000 0.477 208 S N 0.510 116.246 115.700 0.060 0.000 2.563 208 S HA -0.025 4.520 4.470 0.126 0.000 0.284 208 S C 1.773 176.510 174.600 0.228 0.000 1.331 208 S CA -0.293 58.031 58.200 0.206 0.000 1.047 208 S CB 1.022 64.222 63.200 -0.001 0.000 0.859 208 S HN 0.188 nan 8.310 nan 0.000 0.514 209 V N 3.168 123.224 119.914 0.237 0.000 2.594 209 V HA 0.216 4.411 4.120 0.126 0.000 0.253 209 V C 0.505 176.535 176.094 -0.106 0.000 1.069 209 V CA 1.096 63.455 62.300 0.099 0.000 1.082 209 V CB -0.966 30.889 31.823 0.054 0.000 0.680 209 V HN 0.620 nan 8.190 nan 0.000 0.469 210 L N -0.548 120.521 121.223 -0.257 0.000 2.582 210 L HA 0.792 5.207 4.340 0.126 0.000 0.257 210 L C -0.175 176.546 176.870 -0.248 0.000 0.974 210 L CA -0.131 54.451 54.840 -0.430 0.000 0.851 210 L CB 1.716 43.185 42.059 -0.984 0.000 1.424 210 L HN 0.046 nan 8.230 nan 0.000 0.412 211 A N 3.533 126.305 122.820 -0.081 0.000 3.056 211 A HA 0.413 4.809 4.320 0.126 0.000 0.274 211 A C -0.543 177.028 177.584 -0.020 0.000 1.661 211 A CA -0.274 51.694 52.037 -0.114 0.000 1.363 211 A CB -1.430 17.404 19.000 -0.277 0.000 1.139 211 A HN 0.440 nan 8.150 nan 0.000 0.598 212 F N 0.616 120.676 119.950 0.183 0.000 2.612 212 F HA 0.183 4.784 4.527 0.124 0.000 0.389 212 F C 0.973 176.950 175.800 0.294 0.000 1.055 212 F CA 1.148 59.298 58.000 0.250 0.000 1.232 212 F CB 0.474 39.544 39.000 0.116 0.000 1.044 212 F HN 0.575 nan 8.300 nan 0.000 0.560 213 Q N 3.211 123.360 119.800 0.580 0.000 2.327 213 Q HA 0.507 4.923 4.340 0.126 0.000 0.270 213 Q C -0.105 175.996 176.000 0.169 0.000 1.022 213 Q CA -0.487 55.505 55.803 0.314 0.000 0.773 213 Q CB 1.743 30.622 28.738 0.234 0.000 1.251 213 Q HN 0.748 nan 8.270 nan 0.000 0.457 214 G N 1.701 110.216 108.800 -0.474 0.000 2.614 214 G HA2 0.507 4.542 3.960 0.126 0.000 0.239 214 G HA3 0.507 4.542 3.960 0.126 0.000 0.239 214 G C -0.017 174.701 174.900 -0.303 0.000 1.240 214 G CA 0.294 44.658 45.100 -1.227 0.000 0.842 214 G HN 1.218 nan 8.290 nan 0.000 0.584 215 G N -0.299 108.413 108.800 -0.145 0.000 2.576 215 G HA2 -0.064 3.971 3.960 0.126 0.000 0.686 215 G HA3 -0.064 3.971 3.960 0.126 0.000 0.686 215 G C 0.417 175.424 174.900 0.178 0.000 1.242 215 G CA 0.434 45.557 45.100 0.038 0.000 0.819 215 G HN 0.847 nan 8.290 nan 0.000 0.655 216 E N -0.351 119.900 120.200 0.086 0.000 2.077 216 E HA -0.147 4.279 4.350 0.126 0.000 0.193 216 E C 2.369 178.952 176.600 -0.028 0.000 0.989 216 E CA 2.132 58.571 56.400 0.065 0.000 0.800 216 E CB -0.140 29.600 29.700 0.066 0.000 0.746 216 E HN 0.580 nan 8.360 nan 0.000 0.452 217 T N 0.553 115.091 114.554 -0.026 0.000 2.708 217 T HA -0.140 4.285 4.350 0.126 0.000 0.266 217 T C 1.866 176.512 174.700 -0.090 0.000 1.037 217 T CA 1.454 63.522 62.100 -0.052 0.000 1.146 217 T CB -0.307 68.543 68.868 -0.030 0.000 0.865 217 T HN 0.353 nan 8.240 nan 0.000 0.435 218 A N 1.193 123.979 122.820 -0.056 0.000 1.969 218 A HA 0.207 4.602 4.320 0.126 0.000 0.218 218 A C 2.590 179.853 177.584 -0.534 0.000 1.169 218 A CA 1.661 53.644 52.037 -0.090 0.000 0.635 218 A CB -1.203 17.923 19.000 0.211 0.000 0.810 218 A HN 0.509 nan 8.150 nan 0.000 0.445 219 G N -0.051 108.271 108.800 -0.796 0.000 2.404 219 G HA2 -0.132 3.903 3.960 0.126 0.000 0.215 219 G HA3 -0.132 3.903 3.960 0.126 0.000 0.215 219 G C 1.539 176.038 174.900 -0.668 0.000 1.174 219 G CA 0.972 45.279 45.100 -1.321 0.000 0.780 219 G HN 0.418 nan 8.290 nan 0.000 0.537 220 L N 0.726 121.723 121.223 -0.376 0.000 2.083 220 L HA -0.058 4.358 4.340 0.126 0.000 0.209 220 L C 3.400 180.170 176.870 -0.167 0.000 1.083 220 L CA 0.998 55.693 54.840 -0.243 0.000 0.752 220 L CB -0.373 41.566 42.059 -0.200 0.000 0.899 220 L HN 0.308 nan 8.230 nan 0.000 0.433 221 A N 0.196 122.919 122.820 -0.163 0.000 1.933 221 A HA -0.247 4.149 4.320 0.126 0.000 0.218 221 A C 2.339 179.895 177.584 -0.047 0.000 1.175 221 A CA 1.820 53.824 52.037 -0.056 0.000 0.628 221 A CB -0.454 18.520 19.000 -0.044 0.000 0.814 221 A HN 0.311 nan 8.150 nan 0.000 0.444 222 R N 0.062 120.439 120.500 -0.206 0.000 2.075 222 R HA -0.019 4.396 4.340 0.126 0.000 0.232 222 R C 1.934 178.283 176.300 0.081 0.000 1.126 222 R CA 1.816 57.850 56.100 -0.110 0.000 0.963 222 R CB -0.973 29.111 30.300 -0.359 0.000 0.858 222 R HN 0.496 nan 8.270 nan 0.000 0.435 223 L N -0.010 121.165 121.223 -0.080 0.000 2.046 223 L HA -0.188 4.228 4.340 0.126 0.000 0.208 223 L C 2.155 179.014 176.870 -0.019 0.000 1.077 223 L CA 1.517 56.278 54.840 -0.132 0.000 0.747 223 L CB -0.347 41.388 42.059 -0.541 0.000 0.896 223 L HN 0.283 nan 8.230 nan 0.000 0.432 224 Q N -0.198 119.641 119.800 0.065 0.000 2.096 224 Q HA -0.279 4.137 4.340 0.126 0.000 0.204 224 Q C 1.851 177.932 176.000 0.134 0.000 0.982 224 Q CA 2.254 58.150 55.803 0.156 0.000 0.850 224 Q CB -0.315 28.490 28.738 0.111 0.000 0.901 224 Q HN 0.615 nan 8.270 nan 0.000 0.422 225 D N -0.913 119.648 120.400 0.268 0.000 2.103 225 D HA -0.153 4.563 4.640 0.126 0.000 0.199 225 D C 1.773 178.236 176.300 0.273 0.000 0.978 225 D CA 0.776 54.985 54.000 0.349 0.000 0.829 225 D CB -0.176 40.790 40.800 0.276 0.000 0.981 225 D HN 0.188 nan 8.370 nan 0.000 0.464 226 Y N -0.337 120.047 120.300 0.140 0.000 2.181 226 Y HA -0.123 4.501 4.550 0.123 0.000 0.288 226 Y C 1.774 177.774 175.900 0.167 0.000 1.146 226 Y CA 1.413 59.588 58.100 0.125 0.000 1.164 226 Y CB -0.339 38.175 38.460 0.091 0.000 0.982 226 Y HN -0.054 nan 8.280 nan 0.000 0.515 227 F N -1.752 118.057 119.950 -0.235 0.000 2.059 227 F HA -0.067 4.536 4.527 0.126 0.000 0.289 227 F C 1.911 177.388 175.800 -0.538 0.000 1.128 227 F CA 1.258 58.869 58.000 -0.649 0.000 1.181 227 F CB -1.473 36.975 39.000 -0.919 0.000 1.012 227 F HN 0.046 nan 8.300 nan 0.000 0.473 228 W N -0.789 120.635 121.300 0.208 0.000 2.587 228 W HA -0.041 4.696 4.660 0.129 0.000 0.307 228 W C 2.770 179.311 176.519 0.037 0.000 1.138 228 W CA 0.836 58.222 57.345 0.070 0.000 1.450 228 W CB -1.158 28.249 29.460 -0.087 0.000 1.149 228 W HN -0.069 nan 8.180 nan 0.000 0.512 229 H N -0.201 119.068 119.070 0.333 0.000 2.289 229 H HA -0.101 4.530 4.556 0.126 0.000 0.296 229 H C 2.355 177.760 175.328 0.129 0.000 1.091 229 H CA 1.831 57.995 56.048 0.194 0.000 1.274 229 H CB -1.337 28.516 29.762 0.152 0.000 1.364 229 H HN 0.288 nan 8.280 nan 0.000 0.490 230 G N -0.168 108.768 108.800 0.226 0.000 2.623 230 G HA2 -0.154 3.881 3.960 0.126 0.000 0.214 230 G HA3 -0.154 3.881 3.960 0.126 0.000 0.214 230 G C 0.053 174.972 174.900 0.032 0.000 1.138 230 G CA 0.649 45.813 45.100 0.107 0.000 0.794 230 G HN 0.462 nan 8.290 nan 0.000 0.535 231 D N 0.017 120.433 120.400 0.026 0.000 2.686 231 D HA -0.188 4.527 4.640 0.126 0.000 0.235 231 D C 1.674 177.911 176.300 -0.105 0.000 1.160 231 D CA 1.015 55.029 54.000 0.023 0.000 0.645 231 D CB -0.684 40.167 40.800 0.086 0.000 1.039 231 D HN 0.608 nan 8.370 nan 0.000 0.423 232 R N -0.423 119.872 120.500 -0.343 0.000 2.397 232 R HA 0.161 4.576 4.340 0.126 0.000 0.241 232 R C 2.054 178.004 176.300 -0.583 0.000 0.914 232 R CA -0.302 55.553 56.100 -0.407 0.000 1.071 232 R CB -0.052 30.022 30.300 -0.377 0.000 1.116 232 R HN 0.305 nan 8.270 nan 0.000 0.524 233 L N 3.273 123.976 121.223 -0.866 0.000 2.079 233 L HA -0.174 4.242 4.340 0.126 0.000 0.210 233 L C 2.197 178.783 176.870 -0.472 0.000 1.081 233 L CA 1.890 56.200 54.840 -0.882 0.000 0.752 233 L CB -0.321 40.735 42.059 -1.671 0.000 0.896 233 L HN 0.224 nan 8.230 nan 0.000 0.433 234 K N -1.805 118.410 120.400 -0.308 0.000 2.281 234 K HA -0.158 4.237 4.320 0.126 0.000 0.203 234 K C 0.655 177.214 176.600 -0.068 0.000 1.046 234 K CA 1.786 58.031 56.287 -0.069 0.000 0.938 234 K CB -0.379 32.154 32.500 0.056 0.000 0.737 234 K HN 0.330 nan 8.250 nan 0.000 0.458 235 D N -0.397 119.957 120.400 -0.076 0.000 2.402 235 D HA -0.008 4.707 4.640 0.126 0.000 0.216 235 D C 0.909 177.201 176.300 -0.012 0.000 1.128 235 D CA -0.206 53.767 54.000 -0.046 0.000 0.833 235 D CB 0.022 40.798 40.800 -0.040 0.000 0.971 235 D HN 0.198 nan 8.370 nan 0.000 0.503 236 Y N 2.626 122.875 120.300 -0.085 0.000 2.081 236 Y HA -0.302 4.322 4.550 0.123 0.000 0.280 236 Y C 2.233 178.107 175.900 -0.044 0.000 1.163 236 Y CA 1.956 60.055 58.100 -0.002 0.000 1.135 236 Y CB 0.076 38.549 38.460 0.022 0.000 0.970 236 Y HN -0.160 nan 8.280 nan 0.000 0.498 237 K N -0.187 120.032 120.400 -0.303 0.000 2.103 237 K HA -0.243 4.152 4.320 0.126 0.000 0.207 237 K C 1.681 178.004 176.600 -0.463 0.000 1.048 237 K CA 2.063 58.020 56.287 -0.551 0.000 0.930 237 K CB -0.103 32.140 32.500 -0.429 0.000 0.716 237 K HN 0.328 nan 8.250 nan 0.000 0.444 238 E N -0.623 119.413 120.200 -0.273 0.000 2.216 238 E HA -0.083 4.343 4.350 0.126 0.000 0.192 238 E C 1.701 178.212 176.600 -0.147 0.000 0.988 238 E CA 1.577 57.863 56.400 -0.189 0.000 0.834 238 E CB 0.154 29.783 29.700 -0.118 0.000 0.772 238 E HN 0.556 nan 8.360 nan 0.000 0.479 239 T N -1.972 112.500 114.554 -0.137 0.000 3.022 239 T HA 0.056 4.481 4.350 0.126 0.000 0.250 239 T C 1.619 176.309 174.700 -0.016 0.000 1.060 239 T CA -0.080 62.001 62.100 -0.032 0.000 1.013 239 T CB -0.069 68.848 68.868 0.081 0.000 0.982 239 T HN 0.166 nan 8.240 nan 0.000 0.508 240 R N 1.549 121.908 120.500 -0.235 0.000 2.200 240 R HA 0.018 4.433 4.340 0.126 0.000 0.234 240 R C 1.230 177.507 176.300 -0.039 0.000 1.127 240 R CA 1.336 57.314 56.100 -0.204 0.000 0.989 240 R CB -0.697 29.184 30.300 -0.698 0.000 0.869 240 R HN 0.252 nan 8.270 nan 0.000 0.459 241 N N 0.978 119.618 118.700 -0.099 0.000 2.268 241 N HA 0.077 4.892 4.740 0.126 0.000 0.204 241 N C 0.147 175.523 175.510 -0.223 0.000 1.124 241 N CA 0.520 53.480 53.050 -0.150 0.000 0.838 241 N CB 0.997 39.444 38.487 -0.067 0.000 0.994 241 N HN 0.365 nan 8.380 nan 0.000 0.489 242 G N -0.203 108.411 108.800 -0.309 0.000 2.616 242 G HA2 0.358 4.394 3.960 0.126 0.000 0.268 242 G HA3 0.358 4.394 3.960 0.126 0.000 0.268 242 G C 0.757 174.949 174.900 -1.180 0.000 1.213 242 G CA -0.209 44.553 45.100 -0.563 0.000 0.926 242 G HN 0.118 nan 8.290 nan 0.000 0.523 243 M N -0.747 118.287 119.600 -0.943 0.000 2.139 243 M HA 0.172 4.727 4.480 0.126 0.000 0.343 243 M C -0.358 175.803 176.300 -0.233 0.000 0.886 243 M CA 0.214 55.016 55.300 -0.830 0.000 1.134 243 M CB 1.413 33.375 32.600 -1.063 0.000 2.064 243 M HN 0.147 nan 8.290 nan 0.000 0.699 244 V N 1.555 121.416 119.914 -0.087 0.000 2.435 244 V HA 0.848 5.044 4.120 0.126 0.000 0.290 244 V C 0.520 176.765 176.094 0.253 0.000 1.030 244 V CA -0.264 62.127 62.300 0.151 0.000 0.881 244 V CB 0.873 32.717 31.823 0.035 0.000 0.983 244 V HN 0.619 nan 8.190 nan 0.000 0.445 245 G N 3.879 112.821 108.800 0.236 0.000 2.699 245 G HA2 0.226 4.262 3.960 0.126 0.000 0.686 245 G HA3 0.226 4.262 3.960 0.126 0.000 0.686 245 G C 0.502 175.497 174.900 0.158 0.000 1.301 245 G CA -0.025 45.188 45.100 0.187 0.000 0.816 245 G HN 1.355 nan 8.290 nan 0.000 0.595 246 A N -0.736 122.097 122.820 0.022 0.000 2.016 246 A HA 0.238 4.634 4.320 0.126 0.000 0.217 246 A C 1.655 179.132 177.584 -0.177 0.000 1.162 246 A CA 2.165 54.131 52.037 -0.120 0.000 0.662 246 A CB -0.044 18.905 19.000 -0.085 0.000 0.812 246 A HN 0.630 nan 8.150 nan 0.000 0.450 247 D N -1.171 119.216 120.400 -0.022 0.000 2.342 247 D HA 0.074 4.790 4.640 0.126 0.000 0.221 247 D C 1.053 177.437 176.300 0.140 0.000 1.101 247 D CA 0.200 54.251 54.000 0.084 0.000 0.837 247 D CB -0.233 40.674 40.800 0.178 0.000 0.938 247 D HN 0.806 nan 8.370 nan 0.000 0.508 248 Y N 0.510 120.873 120.300 0.106 0.000 2.516 248 Y HA 0.082 4.706 4.550 0.123 0.000 0.291 248 Y C 0.745 176.720 175.900 0.125 0.000 1.131 248 Y CA 0.033 58.190 58.100 0.095 0.000 1.281 248 Y CB -0.042 38.444 38.460 0.042 0.000 1.013 248 Y HN -0.137 nan 8.280 nan 0.000 0.554 249 S N -1.085 114.413 115.700 -0.336 0.000 2.656 249 S HA 0.325 4.870 4.470 0.126 0.000 0.273 249 S C 0.770 174.862 174.600 -0.847 0.000 1.168 249 S CA -0.351 57.723 58.200 -0.209 0.000 0.817 249 S CB 1.028 64.191 63.200 -0.061 0.000 1.146 249 S HN 0.316 nan 8.310 nan 0.000 0.475 250 S N 0.442 115.528 115.700 -1.024 0.000 2.383 250 S HA -0.048 4.497 4.470 0.126 0.000 0.227 250 S C 0.587 174.621 174.600 -0.943 0.000 1.026 250 S CA 1.165 58.357 58.200 -1.680 0.000 0.981 250 S CB -0.882 61.142 63.200 -1.961 0.000 0.818 250 S HN 0.842 nan 8.310 nan 0.000 0.472 251 K N -0.081 120.064 120.400 -0.426 0.000 3.281 251 K HA -0.158 4.238 4.320 0.126 0.000 0.295 251 K C 0.391 177.240 176.600 0.415 0.000 1.233 251 K CA 1.046 57.310 56.287 -0.038 0.000 0.866 251 K CB -2.760 29.673 32.500 -0.112 0.000 1.265 251 K HN 0.656 nan 8.250 nan 0.000 0.482 252 F N 0.972 121.049 119.950 0.213 0.000 2.407 252 F HA -0.196 4.407 4.527 0.126 0.000 0.299 252 F C 2.637 178.660 175.800 0.372 0.000 1.097 252 F CA 0.563 58.774 58.000 0.352 0.000 1.422 252 F CB -0.107 39.001 39.000 0.179 0.000 1.067 252 F HN 0.259 nan 8.300 nan 0.000 0.539 253 S N 1.418 117.365 115.700 0.413 0.000 2.378 253 S HA -0.223 4.323 4.470 0.126 0.000 0.229 253 S C -0.343 174.303 174.600 0.076 0.000 1.052 253 S CA 1.510 59.849 58.200 0.232 0.000 1.084 253 S CB -2.279 61.032 63.200 0.185 0.000 0.950 253 S HN 0.259 nan 8.310 nan 0.000 0.440 254 P HA -0.088 nan 4.420 nan 0.000 0.219 254 P C 1.258 178.451 177.300 -0.179 0.000 1.150 254 P CA 1.153 63.922 63.100 -0.552 0.000 0.814 254 P CB -0.325 30.471 31.700 -1.506 0.000 0.787 255 W N -0.127 121.325 121.300 0.253 0.000 2.436 255 W HA 0.073 4.807 4.660 0.124 0.000 0.284 255 W C 2.340 178.978 176.519 0.198 0.000 1.225 255 W CA 0.391 57.930 57.345 0.323 0.000 1.271 255 W CB -1.044 28.579 29.460 0.271 0.000 1.114 255 W HN -0.060 nan 8.180 nan 0.000 0.559 256 L N 0.189 121.632 121.223 0.367 0.000 2.109 256 L HA -0.127 4.288 4.340 0.126 0.000 0.207 256 L C 2.704 179.673 176.870 0.164 0.000 1.086 256 L CA 1.281 56.269 54.840 0.247 0.000 0.760 256 L CB -0.968 41.236 42.059 0.243 0.000 0.910 256 L HN -0.185 nan 8.230 nan 0.000 0.437 257 A N -0.288 122.607 122.820 0.124 0.000 1.933 257 A HA -0.132 4.263 4.320 0.126 0.000 0.218 257 A C 2.033 179.672 177.584 0.092 0.000 1.175 257 A CA 1.346 53.421 52.037 0.063 0.000 0.628 257 A CB -0.462 18.536 19.000 -0.003 0.000 0.814 257 A HN 0.410 nan 8.150 nan 0.000 0.444 258 L N -1.280 120.036 121.223 0.156 0.000 2.628 258 L HA 0.234 4.650 4.340 0.126 0.000 0.229 258 L C 1.480 178.447 176.870 0.161 0.000 1.137 258 L CA 0.408 55.351 54.840 0.172 0.000 0.909 258 L CB -0.066 42.133 42.059 0.232 0.000 1.137 258 L HN 0.578 nan 8.230 nan 0.000 0.470 259 G N -0.730 108.160 108.800 0.150 0.000 2.160 259 G HA2 -0.300 3.735 3.960 0.126 0.000 0.251 259 G HA3 -0.300 3.735 3.960 0.126 0.000 0.251 259 G C 0.739 175.725 174.900 0.144 0.000 1.008 259 G CA 0.352 45.520 45.100 0.113 0.000 0.724 259 G HN 0.435 nan 8.290 nan 0.000 0.514 260 C N -0.519 118.922 119.300 0.235 0.000 2.448 260 C HA 0.431 4.966 4.460 0.126 0.000 0.280 260 C C 1.256 176.400 174.990 0.257 0.000 1.398 260 C CA 0.549 59.723 59.018 0.260 0.000 1.774 260 C CB -0.804 27.216 27.740 0.466 0.000 1.888 260 C HN 0.509 nan 8.230 nan 0.000 0.519 261 L N 0.411 121.795 121.223 0.267 0.000 2.409 261 L HA 0.316 4.732 4.340 0.126 0.000 0.272 261 L C -0.055 176.970 176.870 0.258 0.000 0.980 261 L CA 0.118 55.131 54.840 0.288 0.000 0.826 261 L CB 1.682 43.825 42.059 0.139 0.000 1.268 261 L HN -0.035 nan 8.230 nan 0.000 0.407 262 S N 4.320 120.254 115.700 0.391 0.000 2.545 262 S HA 0.326 4.871 4.470 0.126 0.000 0.275 262 S C -1.360 173.424 174.600 0.307 0.000 1.299 262 S CA -1.186 57.188 58.200 0.290 0.000 1.048 262 S CB 1.072 64.470 63.200 0.331 0.000 0.938 262 S HN 0.490 nan 8.310 nan 0.000 0.496 263 P HA -0.063 nan 4.420 nan 0.000 0.223 263 P C 0.841 178.291 177.300 0.251 0.000 1.151 263 P CA 0.847 64.084 63.100 0.227 0.000 0.787 263 P CB 0.134 31.945 31.700 0.186 0.000 0.788 264 R N -1.609 119.036 120.500 0.241 0.000 2.153 264 R HA -0.008 4.408 4.340 0.126 0.000 0.218 264 R C 2.303 178.786 176.300 0.304 0.000 1.072 264 R CA 0.738 56.977 56.100 0.232 0.000 0.990 264 R CB -0.801 29.598 30.300 0.165 0.000 0.889 264 R HN 0.168 nan 8.270 nan 0.000 0.452 265 F N 1.565 121.631 119.950 0.193 0.000 2.163 265 F HA -0.056 4.547 4.527 0.127 0.000 0.297 265 F C 1.862 177.739 175.800 0.127 0.000 1.094 265 F CA 1.142 59.229 58.000 0.146 0.000 1.290 265 F CB -0.114 38.950 39.000 0.106 0.000 1.017 265 F HN -0.161 nan 8.300 nan 0.000 0.483 266 I N -0.673 119.940 120.570 0.071 0.000 2.163 266 I HA -0.340 3.906 4.170 0.126 0.000 0.243 266 I C 2.337 178.526 176.117 0.119 0.000 1.085 266 I CA 1.832 63.126 61.300 -0.011 0.000 1.347 266 I CB -0.767 37.314 38.000 0.135 0.000 1.044 266 I HN 0.253 nan 8.210 nan 0.000 0.408 267 Y N 1.539 121.886 120.300 0.078 0.000 2.128 267 Y HA -0.353 4.270 4.550 0.122 0.000 0.284 267 Y C 2.780 178.711 175.900 0.051 0.000 1.154 267 Y CA 2.095 60.249 58.100 0.091 0.000 1.149 267 Y CB -0.371 38.146 38.460 0.095 0.000 0.976 267 Y HN 0.161 nan 8.280 nan 0.000 0.505 268 Q N 0.036 119.904 119.800 0.113 0.000 2.077 268 Q HA -0.246 4.169 4.340 0.126 0.000 0.206 268 Q C 2.007 177.966 176.000 -0.068 0.000 0.989 268 Q CA 2.037 57.840 55.803 0.001 0.000 0.853 268 Q CB -0.116 28.624 28.738 0.003 0.000 0.907 268 Q HN 0.512 nan 8.270 nan 0.000 0.418 269 E N -0.238 119.886 120.200 -0.127 0.000 2.106 269 E HA -0.128 4.297 4.350 0.126 0.000 0.192 269 E C 2.148 178.896 176.600 0.247 0.000 0.984 269 E CA 0.911 57.372 56.400 0.100 0.000 0.806 269 E CB -0.150 29.537 29.700 -0.022 0.000 0.750 269 E HN 0.249 nan 8.360 nan 0.000 0.458 270 V N 1.866 121.867 119.914 0.146 0.000 2.343 270 V HA -0.223 3.973 4.120 0.126 0.000 0.247 270 V C 2.257 178.305 176.094 -0.076 0.000 1.051 270 V CA 1.497 63.761 62.300 -0.060 0.000 1.036 270 V CB -0.316 31.447 31.823 -0.101 0.000 0.654 270 V HN 0.130 nan 8.190 nan 0.000 0.451 271 K N -0.079 120.234 120.400 -0.145 0.000 2.148 271 K HA -0.100 4.296 4.320 0.126 0.000 0.204 271 K C 2.271 178.892 176.600 0.035 0.000 1.050 271 K CA 1.033 57.249 56.287 -0.117 0.000 0.942 271 K CB -0.383 31.986 32.500 -0.218 0.000 0.724 271 K HN 0.255 nan 8.250 nan 0.000 0.446 272 R N -0.018 120.562 120.500 0.134 0.000 2.075 272 R HA -0.091 4.324 4.340 0.126 0.000 0.232 272 R C 2.183 178.711 176.300 0.381 0.000 1.126 272 R CA 1.107 57.360 56.100 0.255 0.000 0.963 272 R CB -0.933 29.587 30.300 0.367 0.000 0.858 272 R HN 0.282 nan 8.270 nan 0.000 0.435 273 Y N 1.457 121.887 120.300 0.216 0.000 2.145 273 Y HA -0.219 4.406 4.550 0.125 0.000 0.286 273 Y C 1.812 177.683 175.900 -0.047 0.000 1.145 273 Y CA 1.861 59.934 58.100 -0.043 0.000 1.148 273 Y CB 0.040 38.161 38.460 -0.564 0.000 0.981 273 Y HN 0.156 nan 8.280 nan 0.000 0.507 274 E N -0.649 119.628 120.200 0.130 0.000 2.153 274 E HA -0.236 4.189 4.350 0.126 0.000 0.194 274 E C 2.058 178.662 176.600 0.006 0.000 0.988 274 E CA 1.159 57.593 56.400 0.057 0.000 0.811 274 E CB -0.031 29.706 29.700 0.062 0.000 0.746 274 E HN 0.556 nan 8.360 nan 0.000 0.466 275 Q N 0.032 119.847 119.800 0.025 0.000 2.212 275 Q HA -0.041 4.374 4.340 0.126 0.000 0.199 275 Q C 1.523 177.519 176.000 -0.006 0.000 0.950 275 Q CA 0.885 56.696 55.803 0.013 0.000 0.863 275 Q CB 0.329 29.083 28.738 0.028 0.000 0.944 275 Q HN 0.393 nan 8.270 nan 0.000 0.465 276 E N -0.388 119.812 120.200 0.000 0.000 2.251 276 E HA 0.074 4.499 4.350 0.126 0.000 0.194 276 E C 1.723 178.260 176.600 -0.104 0.000 0.964 276 E CA 0.187 56.577 56.400 -0.017 0.000 0.868 276 E CB 0.541 30.278 29.700 0.062 0.000 0.828 276 E HN 0.136 nan 8.360 nan 0.000 0.481 277 R N -0.367 119.973 120.500 -0.267 0.000 2.191 277 R HA 0.323 4.739 4.340 0.126 0.000 0.187 277 R C -0.043 176.069 176.300 -0.313 0.000 1.078 277 R CA 0.206 56.070 56.100 -0.394 0.000 1.139 277 R CB 1.325 31.133 30.300 -0.821 0.000 1.120 277 R HN -0.055 nan 8.270 nan 0.000 0.536 278 V N 0.227 119.941 119.914 -0.334 0.000 3.036 278 V HA 0.298 4.493 4.120 0.126 0.000 0.280 278 V C -1.983 174.092 176.094 -0.032 0.000 1.497 278 V CA -0.609 61.613 62.300 -0.129 0.000 0.982 278 V CB 2.257 34.027 31.823 -0.088 0.000 1.171 278 V HN 0.175 nan 8.190 nan 0.000 0.444 279 S N 6.140 121.824 115.700 -0.027 0.000 2.640 279 S HA 0.720 5.266 4.470 0.126 0.000 0.320 279 S C -0.524 173.998 174.600 -0.129 0.000 1.097 279 S CA 0.016 58.203 58.200 -0.021 0.000 1.092 279 S CB 0.231 63.471 63.200 0.066 0.000 0.988 279 S HN 1.114 nan 8.310 nan 0.000 0.470 280 N N 2.675 121.197 118.700 -0.297 0.000 3.418 280 N HA 0.366 5.182 4.740 0.126 0.000 0.316 280 N C -0.532 174.651 175.510 -0.545 0.000 1.601 280 N CA -0.933 51.917 53.050 -0.333 0.000 0.805 280 N CB 0.184 38.584 38.487 -0.146 0.000 1.873 280 N HN 0.204 nan 8.380 nan 0.000 0.615 281 D N 0.415 120.667 120.400 -0.246 0.000 2.182 281 D HA -0.097 4.619 4.640 0.126 0.000 0.201 281 D C 1.616 177.931 176.300 0.025 0.000 0.986 281 D CA 1.366 55.327 54.000 -0.066 0.000 0.847 281 D CB -0.269 40.581 40.800 0.083 0.000 0.942 281 D HN 0.404 nan 8.370 nan 0.000 0.467 282 S N 0.117 115.802 115.700 -0.026 0.000 2.356 282 S HA -0.149 4.396 4.470 0.126 0.000 0.223 282 S C 2.267 176.909 174.600 0.071 0.000 1.032 282 S CA 1.887 60.136 58.200 0.082 0.000 1.005 282 S CB -0.475 62.733 63.200 0.013 0.000 0.867 282 S HN 0.544 nan 8.310 nan 0.000 0.449 283 T N 0.272 114.763 114.554 -0.105 0.000 2.788 283 T HA -0.141 4.284 4.350 0.126 0.000 0.268 283 T C 1.424 176.127 174.700 0.005 0.000 1.044 283 T CA 1.493 63.516 62.100 -0.129 0.000 1.139 283 T CB -0.742 68.064 68.868 -0.103 0.000 0.867 283 T HN 0.642 nan 8.240 nan 0.000 0.454 284 H N -1.534 117.468 119.070 -0.112 0.000 2.403 284 H HA 0.082 4.709 4.556 0.119 0.000 0.298 284 H C 2.064 177.058 175.328 -0.557 0.000 1.059 284 H CA 0.637 56.501 56.048 -0.306 0.000 1.363 284 H CB -0.076 29.489 29.762 -0.328 0.000 1.410 284 H HN 0.307 nan 8.280 nan 0.000 0.528 285 W N 1.562 122.691 121.300 -0.286 0.000 2.363 285 W HA -0.167 4.533 4.660 0.067 0.000 0.296 285 W C 1.975 178.585 176.519 0.152 0.000 1.212 285 W CA 0.829 58.110 57.345 -0.108 0.000 1.260 285 W CB -0.308 29.264 29.460 0.187 0.000 1.131 285 W HN 0.227 nan 8.180 nan 0.000 0.530 286 L N 0.885 122.253 121.223 0.241 0.000 2.083 286 L HA -0.234 4.181 4.340 0.126 0.000 0.209 286 L C 2.152 179.108 176.870 0.144 0.000 1.083 286 L CA 1.621 56.453 54.840 -0.014 0.000 0.752 286 L CB -1.003 40.887 42.059 -0.281 0.000 0.899 286 L HN -0.216 nan 8.230 nan 0.000 0.433 287 I N -1.017 119.628 120.570 0.125 0.000 2.315 287 I HA -0.288 3.958 4.170 0.126 0.000 0.248 287 I C 2.537 178.881 176.117 0.378 0.000 1.117 287 I CA 1.452 62.894 61.300 0.237 0.000 1.404 287 I CB -1.433 36.691 38.000 0.206 0.000 1.071 287 I HN 0.268 nan 8.210 nan 0.000 0.419 288 F N 1.296 121.334 119.950 0.146 0.000 2.161 288 F HA -0.209 4.391 4.527 0.122 0.000 0.300 288 F C 2.554 178.523 175.800 0.282 0.000 1.089 288 F CA 0.455 58.524 58.000 0.114 0.000 1.282 288 F CB -0.083 38.810 39.000 -0.178 0.000 1.010 288 F HN 0.124 nan 8.300 nan 0.000 0.485 289 E N 0.607 121.118 120.200 0.519 0.000 2.106 289 E HA -0.141 4.284 4.350 0.126 0.000 0.192 289 E C 2.324 179.184 176.600 0.434 0.000 0.984 289 E CA 0.701 57.404 56.400 0.505 0.000 0.806 289 E CB -0.545 29.423 29.700 0.446 0.000 0.750 289 E HN 0.469 nan 8.360 nan 0.000 0.458 290 L N 0.348 121.795 121.223 0.373 0.000 2.141 290 L HA -0.112 4.303 4.340 0.126 0.000 0.209 290 L C 2.457 179.537 176.870 0.350 0.000 1.094 290 L CA 0.599 55.637 54.840 0.331 0.000 0.763 290 L CB -0.315 41.926 42.059 0.304 0.000 0.908 290 L HN 0.109 nan 8.230 nan 0.000 0.437 291 L N -2.026 119.438 121.223 0.402 0.000 2.156 291 L HA -0.193 4.223 4.340 0.126 0.000 0.208 291 L C 2.319 179.516 176.870 0.544 0.000 1.095 291 L CA 1.362 56.478 54.840 0.460 0.000 0.770 291 L CB -0.423 41.880 42.059 0.407 0.000 0.914 291 L HN 0.346 nan 8.230 nan 0.000 0.439 292 W N 0.400 121.880 121.300 0.300 0.000 2.363 292 W HA -0.184 4.536 4.660 0.099 0.000 0.296 292 W C 2.909 179.513 176.519 0.142 0.000 1.212 292 W CA 1.101 58.427 57.345 -0.031 0.000 1.260 292 W CB -0.041 29.293 29.460 -0.209 0.000 1.131 292 W HN 0.057 nan 8.180 nan 0.000 0.530 293 R N 0.553 121.318 120.500 0.442 0.000 2.073 293 R HA -0.181 4.235 4.340 0.126 0.000 0.234 293 R C 1.660 178.063 176.300 0.173 0.000 1.134 293 R CA 2.279 58.570 56.100 0.318 0.000 0.952 293 R CB -0.566 29.882 30.300 0.246 0.000 0.850 293 R HN 0.007 nan 8.270 nan 0.000 0.433 294 D N -0.160 120.327 120.400 0.145 0.000 2.104 294 D HA -0.186 4.529 4.640 0.126 0.000 0.194 294 D C 1.520 177.650 176.300 -0.283 0.000 0.994 294 D CA 1.187 55.123 54.000 -0.107 0.000 0.830 294 D CB -0.343 40.581 40.800 0.207 0.000 0.959 294 D HN 0.158 nan 8.370 nan 0.000 0.452 295 F N 0.490 120.323 119.950 -0.194 0.000 2.065 295 F HA -0.245 4.367 4.527 0.142 0.000 0.298 295 F C 1.996 177.605 175.800 -0.319 0.000 1.112 295 F CA 1.325 59.038 58.000 -0.479 0.000 1.212 295 F CB -0.624 38.090 39.000 -0.476 0.000 0.975 295 F HN -0.095 nan 8.300 nan 0.000 0.476 296 F N 0.405 120.271 119.950 -0.140 0.000 2.216 296 F HA -0.126 4.477 4.527 0.128 0.000 0.300 296 F C 2.501 178.163 175.800 -0.229 0.000 1.085 296 F CA 1.133 58.993 58.000 -0.234 0.000 1.326 296 F CB -0.757 38.195 39.000 -0.079 0.000 1.027 296 F HN -0.117 nan 8.300 nan 0.000 0.497 297 R N -0.603 119.829 120.500 -0.113 0.000 2.075 297 R HA -0.123 4.293 4.340 0.126 0.000 0.232 297 R C 2.155 178.343 176.300 -0.187 0.000 1.126 297 R CA 1.276 57.259 56.100 -0.194 0.000 0.963 297 R CB -1.093 28.982 30.300 -0.376 0.000 0.858 297 R HN 0.248 nan 8.270 nan 0.000 0.435 298 F N 0.206 120.078 119.950 -0.130 0.000 2.259 298 F HA -0.087 4.513 4.527 0.122 0.000 0.298 298 F C 2.492 178.175 175.800 -0.194 0.000 1.088 298 F CA 0.299 58.196 58.000 -0.172 0.000 1.358 298 F CB -1.065 37.824 39.000 -0.185 0.000 1.040 298 F HN -0.255 nan 8.300 nan 0.000 0.505 299 V N 0.077 119.911 119.914 -0.134 0.000 2.295 299 V HA -0.279 3.916 4.120 0.126 0.000 0.246 299 V C 2.634 178.793 176.094 0.108 0.000 1.049 299 V CA 1.767 64.027 62.300 -0.067 0.000 1.024 299 V CB -1.317 30.348 31.823 -0.264 0.000 0.648 299 V HN 0.337 nan 8.190 nan 0.000 0.447 300 A N -0.855 121.994 122.820 0.049 0.000 1.933 300 A HA -0.313 4.083 4.320 0.126 0.000 0.218 300 A C 2.243 179.868 177.584 0.067 0.000 1.175 300 A CA 2.167 54.234 52.037 0.050 0.000 0.628 300 A CB -0.528 18.501 19.000 0.049 0.000 0.814 300 A HN 0.616 nan 8.150 nan 0.000 0.444 301 Q N -0.302 119.540 119.800 0.070 0.000 2.079 301 Q HA -0.202 4.213 4.340 0.126 0.000 0.200 301 Q C 2.175 178.189 176.000 0.023 0.000 0.974 301 Q CA 1.926 57.772 55.803 0.072 0.000 0.840 301 Q CB -0.156 28.632 28.738 0.082 0.000 0.898 301 Q HN 0.694 nan 8.270 nan 0.000 0.430 302 K N -0.779 119.609 120.400 -0.020 0.000 2.057 302 K HA -0.163 4.232 4.320 0.126 0.000 0.206 302 K C 1.342 177.781 176.600 -0.269 0.000 1.050 302 K CA 1.350 57.532 56.287 -0.175 0.000 0.935 302 K CB -0.066 32.262 32.500 -0.288 0.000 0.715 302 K HN 0.273 nan 8.250 nan 0.000 0.439 303 Y N 0.327 120.603 120.300 -0.039 0.000 2.500 303 Y HA 0.160 4.785 4.550 0.125 0.000 0.270 303 Y C 1.475 177.347 175.900 -0.045 0.000 1.134 303 Y CA 0.427 58.501 58.100 -0.042 0.000 1.293 303 Y CB 0.244 38.672 38.460 -0.054 0.000 1.063 303 Y HN 0.394 nan 8.280 nan 0.000 0.534 304 G N 1.174 110.020 108.800 0.076 0.000 2.582 304 G HA2 -0.453 3.582 3.960 0.126 0.000 0.288 304 G HA3 -0.453 3.582 3.960 0.126 0.000 0.288 304 G C 0.841 175.738 174.900 -0.006 0.000 1.247 304 G CA 0.697 45.829 45.100 0.053 0.000 0.972 304 G HN 0.502 nan 8.290 nan 0.000 0.557 305 N N 0.765 119.504 118.700 0.064 0.000 2.585 305 N HA -0.047 4.768 4.740 0.126 0.000 0.188 305 N C 2.023 177.543 175.510 0.016 0.000 1.102 305 N CA 0.991 54.104 53.050 0.106 0.000 0.920 305 N CB -0.113 38.476 38.487 0.169 0.000 0.963 305 N HN 0.526 nan 8.380 nan 0.000 0.447 306 K N 0.515 120.920 120.400 0.009 0.000 2.209 306 K HA -0.107 4.289 4.320 0.126 0.000 0.204 306 K C 1.724 178.292 176.600 -0.054 0.000 1.048 306 K CA 0.534 56.839 56.287 0.030 0.000 0.940 306 K CB -0.057 32.500 32.500 0.095 0.000 0.729 306 K HN 0.128 nan 8.250 nan 0.000 0.451 307 L N 0.336 121.401 121.223 -0.263 0.000 2.187 307 L HA -0.124 4.291 4.340 0.126 0.000 0.213 307 L C 1.279 177.975 176.870 -0.289 0.000 1.100 307 L CA 1.726 56.324 54.840 -0.404 0.000 0.765 307 L CB -0.180 41.421 42.059 -0.763 0.000 0.904 307 L HN 0.076 nan 8.230 nan 0.000 0.437 308 F N -1.886 118.125 119.950 0.102 0.000 2.695 308 F HA 0.224 4.827 4.527 0.127 0.000 0.303 308 F C 1.016 176.888 175.800 0.121 0.000 1.091 308 F CA -0.885 57.116 58.000 0.001 0.000 1.300 308 F CB -0.370 38.390 39.000 -0.401 0.000 1.071 308 F HN -0.042 nan 8.300 nan 0.000 0.578 309 N N 1.440 120.311 118.700 0.285 0.000 2.444 309 N HA 0.060 4.876 4.740 0.126 0.000 0.255 309 N C 1.485 177.224 175.510 0.382 0.000 1.255 309 N CA -0.064 53.136 53.050 0.250 0.000 0.933 309 N CB 0.607 39.198 38.487 0.173 0.000 1.143 309 N HN 0.113 nan 8.380 nan 0.000 0.453 310 R N 1.155 121.820 120.500 0.274 0.000 2.103 310 R HA -0.134 4.282 4.340 0.126 0.000 0.242 310 R C 1.401 177.997 176.300 0.493 0.000 1.142 310 R CA 1.931 58.234 56.100 0.339 0.000 0.960 310 R CB -0.536 29.897 30.300 0.223 0.000 0.858 310 R HN 0.693 nan 8.270 nan 0.000 0.439 311 G N -0.723 108.256 108.800 0.299 0.000 2.985 311 G HA2 0.280 4.315 3.960 0.126 0.000 0.209 311 G HA3 0.280 4.315 3.960 0.126 0.000 0.209 311 G C 0.589 175.542 174.900 0.089 0.000 1.165 311 G CA 0.344 45.551 45.100 0.178 0.000 0.776 311 G HN 0.723 nan 8.290 nan 0.000 0.541 312 G N 0.283 109.183 108.800 0.166 0.000 2.598 312 G HA2 -0.337 3.698 3.960 0.126 0.000 0.269 312 G HA3 -0.337 3.698 3.960 0.126 0.000 0.269 312 G C 1.112 175.981 174.900 -0.050 0.000 1.289 312 G CA 0.145 45.265 45.100 0.033 0.000 0.926 312 G HN 0.415 nan 8.290 nan 0.000 0.567 313 L N -1.140 119.987 121.223 -0.160 0.000 2.012 313 L HA -0.062 4.354 4.340 0.126 0.000 0.210 313 L C 2.844 179.577 176.870 -0.229 0.000 1.073 313 L CA 1.315 55.961 54.840 -0.322 0.000 0.748 313 L CB -0.527 41.209 42.059 -0.539 0.000 0.891 313 L HN 0.369 nan 8.230 nan 0.000 0.431 314 L N 0.134 121.249 121.223 -0.180 0.000 2.610 314 L HA -0.027 4.388 4.340 0.126 0.000 0.232 314 L C 0.765 177.585 176.870 -0.083 0.000 1.149 314 L CA 0.521 55.288 54.840 -0.121 0.000 0.872 314 L CB -1.472 40.502 42.059 -0.141 0.000 0.992 314 L HN 0.401 nan 8.230 nan 0.000 0.447 315 N N 0.643 119.307 118.700 -0.060 0.000 2.714 315 N HA -0.267 4.548 4.740 0.126 0.000 0.253 315 N C -0.442 175.027 175.510 -0.069 0.000 1.024 315 N CA 0.650 53.685 53.050 -0.024 0.000 0.726 315 N CB -0.838 37.653 38.487 0.006 0.000 0.908 315 N HN 0.318 nan 8.380 nan 0.000 0.542 316 K N 0.832 121.146 120.400 -0.143 0.000 2.316 316 K HA 0.169 4.565 4.320 0.126 0.000 0.267 316 K C 1.284 177.721 176.600 -0.273 0.000 1.025 316 K CA -0.266 55.843 56.287 -0.296 0.000 0.896 316 K CB 0.525 32.697 32.500 -0.545 0.000 1.124 316 K HN 0.509 nan 8.250 nan 0.000 0.451 317 N N 3.852 122.476 118.700 -0.126 0.000 2.036 317 N HA -0.273 4.542 4.740 0.126 0.000 0.192 317 N C -0.219 175.411 175.510 0.201 0.000 1.055 317 N CA 0.669 53.747 53.050 0.047 0.000 0.897 317 N CB -0.588 37.928 38.487 0.047 0.000 1.071 317 N HN 0.433 nan 8.380 nan 0.000 0.553 318 F N -0.787 119.164 119.950 0.002 0.000 2.132 318 F HA -0.117 4.484 4.527 0.123 0.000 0.500 318 F C -2.423 173.171 175.800 -0.343 0.000 1.266 318 F CA -0.896 56.974 58.000 -0.216 0.000 1.605 318 F CB -0.702 38.123 39.000 -0.292 0.000 2.568 318 F HN 0.307 nan 8.300 nan 0.000 0.724 319 P HA 0.290 nan 4.420 nan 0.000 0.281 319 P C -1.280 175.733 177.300 -0.479 0.000 1.249 319 P CA -0.040 62.935 63.100 -0.207 0.000 0.810 319 P CB 0.859 32.465 31.700 -0.157 0.000 1.008 320 W N 0.080 121.359 121.300 -0.035 0.000 3.022 320 W HA 0.283 5.017 4.660 0.123 0.000 0.335 320 W C -0.058 176.354 176.519 -0.179 0.000 1.133 320 W CA -0.621 56.661 57.345 -0.105 0.000 1.219 320 W CB 1.580 30.974 29.460 -0.110 0.000 1.409 320 W HN 0.193 nan 8.180 nan 0.000 0.507 321 Q N 1.770 121.589 119.800 0.032 0.000 2.299 321 Q HA 0.178 4.594 4.340 0.126 0.000 0.246 321 Q C -0.249 175.590 176.000 -0.268 0.000 0.935 321 Q CA 0.054 55.807 55.803 -0.083 0.000 0.887 321 Q CB 1.389 30.089 28.738 -0.064 0.000 1.223 321 Q HN 0.614 nan 8.270 nan 0.000 0.439 322 E N 1.210 121.273 120.200 -0.228 0.000 3.105 322 E HA 0.056 4.482 4.350 0.126 0.000 0.219 322 E C -0.837 175.792 176.600 0.048 0.000 1.064 322 E CA -0.117 56.075 56.400 -0.346 0.000 1.342 322 E CB 0.493 30.164 29.700 -0.049 0.000 1.295 322 E HN 0.335 nan 8.360 nan 0.000 0.438 323 D N 1.582 122.009 120.400 0.044 0.000 2.374 323 D HA 0.017 4.733 4.640 0.126 0.000 0.240 323 D C 0.881 177.404 176.300 0.372 0.000 1.229 323 D CA 0.283 54.390 54.000 0.178 0.000 0.895 323 D CB 0.801 41.669 40.800 0.114 0.000 1.046 323 D HN 0.214 nan 8.370 nan 0.000 0.498 324 Q N 1.907 121.931 119.800 0.373 0.000 2.119 324 Q HA -0.086 4.329 4.340 0.126 0.000 0.201 324 Q C 1.976 178.160 176.000 0.306 0.000 0.972 324 Q CA 0.917 56.934 55.803 0.357 0.000 0.847 324 Q CB 0.313 29.143 28.738 0.154 0.000 0.903 324 Q HN 0.395 nan 8.270 nan 0.000 0.433 325 V N 0.821 120.864 119.914 0.214 0.000 2.261 325 V HA -0.254 3.942 4.120 0.126 0.000 0.246 325 V C 2.148 178.358 176.094 0.195 0.000 1.047 325 V CA 1.864 64.264 62.300 0.167 0.000 1.015 325 V CB -0.401 31.491 31.823 0.116 0.000 0.642 325 V HN 0.186 nan 8.190 nan 0.000 0.446 326 R N -0.629 119.997 120.500 0.211 0.000 2.096 326 R HA -0.112 4.303 4.340 0.126 0.000 0.235 326 R C 2.007 178.478 176.300 0.286 0.000 1.127 326 R CA 1.543 57.772 56.100 0.215 0.000 0.968 326 R CB -0.853 29.553 30.300 0.176 0.000 0.861 326 R HN 0.564 nan 8.270 nan 0.000 0.440 327 F N 1.205 121.302 119.950 0.245 0.000 2.146 327 F HA -0.153 4.449 4.527 0.125 0.000 0.298 327 F C 2.128 178.116 175.800 0.314 0.000 1.096 327 F CA 1.682 59.875 58.000 0.323 0.000 1.275 327 F CB -0.124 39.140 39.000 0.441 0.000 1.008 327 F HN 0.011 nan 8.300 nan 0.000 0.480 328 E N 0.397 120.739 120.200 0.237 0.000 2.150 328 E HA -0.161 4.265 4.350 0.126 0.000 0.193 328 E C 1.938 178.531 176.600 -0.012 0.000 0.985 328 E CA 1.089 57.526 56.400 0.063 0.000 0.814 328 E CB -0.545 29.222 29.700 0.112 0.000 0.752 328 E HN 0.359 nan 8.360 nan 0.000 0.466 329 L N -0.347 120.920 121.223 0.073 0.000 2.046 329 L HA -0.061 4.355 4.340 0.126 0.000 0.208 329 L C 2.007 178.918 176.870 0.069 0.000 1.077 329 L CA 1.730 56.614 54.840 0.073 0.000 0.747 329 L CB -1.101 41.041 42.059 0.138 0.000 0.896 329 L HN 0.418 nan 8.230 nan 0.000 0.432 330 W N 0.273 121.505 121.300 -0.114 0.000 2.378 330 W HA -0.164 4.570 4.660 0.124 0.000 0.313 330 W C 2.927 179.291 176.519 -0.258 0.000 1.197 330 W CA 1.776 59.041 57.345 -0.132 0.000 1.304 330 W CB -0.295 29.096 29.460 -0.115 0.000 1.148 330 W HN -0.003 nan 8.180 nan 0.000 0.494 331 R N 0.483 120.735 120.500 -0.413 0.000 2.091 331 R HA -0.188 4.227 4.340 0.126 0.000 0.238 331 R C 2.239 178.215 176.300 -0.541 0.000 1.136 331 R CA 2.204 57.841 56.100 -0.771 0.000 0.959 331 R CB -0.757 28.986 30.300 -0.928 0.000 0.856 331 R HN 0.345 nan 8.270 nan 0.000 0.437 332 S N -1.167 114.335 115.700 -0.330 0.000 2.562 332 S HA 0.093 4.638 4.470 0.126 0.000 0.221 332 S C 0.990 175.495 174.600 -0.158 0.000 0.975 332 S CA 0.456 58.536 58.200 -0.200 0.000 0.918 332 S CB 0.431 63.560 63.200 -0.118 0.000 0.772 332 S HN 0.572 nan 8.310 nan 0.000 0.531 333 G N 1.331 110.011 108.800 -0.200 0.000 2.298 333 G HA2 -0.214 3.821 3.960 0.126 0.000 0.287 333 G HA3 -0.214 3.821 3.960 0.126 0.000 0.287 333 G C -0.102 174.756 174.900 -0.069 0.000 1.075 333 G CA 0.177 45.190 45.100 -0.145 0.000 0.960 333 G HN 0.617 nan 8.290 nan 0.000 0.502 334 Q N -0.600 119.161 119.800 -0.064 0.000 2.215 334 Q HA 0.198 4.613 4.340 0.126 0.000 0.337 334 Q C 1.720 177.694 176.000 -0.044 0.000 0.887 334 Q CA 0.425 56.178 55.803 -0.084 0.000 1.134 334 Q CB 0.498 29.196 28.738 -0.067 0.000 1.303 334 Q HN 0.620 nan 8.270 nan 0.000 0.421 335 T N -3.892 110.673 114.554 0.019 0.000 3.067 335 T HA 0.135 4.560 4.350 0.126 0.000 0.261 335 T C 1.523 176.346 174.700 0.205 0.000 1.110 335 T CA 0.947 63.141 62.100 0.156 0.000 1.113 335 T CB 0.264 69.218 68.868 0.144 0.000 0.917 335 T HN 0.492 nan 8.240 nan 0.000 0.499 336 G N 0.330 109.149 108.800 0.031 0.000 2.175 336 G HA2 -0.231 3.805 3.960 0.126 0.000 0.244 336 G HA3 -0.231 3.805 3.960 0.126 0.000 0.244 336 G C -0.209 174.874 174.900 0.305 0.000 0.982 336 G CA 0.006 45.122 45.100 0.027 0.000 0.641 336 G HN 0.606 nan 8.290 nan 0.000 0.527 337 Y N 0.554 121.027 120.300 0.288 0.000 2.491 337 Y HA 0.460 5.085 4.550 0.126 0.000 0.334 337 Y C -0.992 175.068 175.900 0.266 0.000 0.969 337 Y CA -1.978 56.325 58.100 0.338 0.000 1.241 337 Y CB 1.771 40.279 38.460 0.080 0.000 1.105 337 Y HN -0.031 nan 8.280 nan 0.000 0.503 338 P HA -0.277 nan 4.420 nan 0.000 0.216 338 P C 1.805 179.225 177.300 0.199 0.000 1.157 338 P CA 1.284 64.513 63.100 0.214 0.000 0.880 338 P CB 0.329 32.037 31.700 0.013 0.000 0.791 339 L N -0.838 120.527 121.223 0.237 0.000 2.046 339 L HA -0.135 4.280 4.340 0.126 0.000 0.208 339 L C 2.101 179.064 176.870 0.156 0.000 1.077 339 L CA 1.886 56.866 54.840 0.233 0.000 0.747 339 L CB -1.056 41.139 42.059 0.227 0.000 0.896 339 L HN -0.174 nan 8.230 nan 0.000 0.432 340 V N -0.348 119.619 119.914 0.088 0.000 2.379 340 V HA -0.211 3.985 4.120 0.126 0.000 0.245 340 V C 2.224 178.282 176.094 -0.060 0.000 1.044 340 V CA 1.784 64.057 62.300 -0.046 0.000 1.036 340 V CB -0.760 30.888 31.823 -0.291 0.000 0.664 340 V HN 0.418 nan 8.190 nan 0.000 0.453 341 D N 0.674 121.084 120.400 0.017 0.000 2.117 341 D HA -0.107 4.609 4.640 0.126 0.000 0.197 341 D C 2.225 178.517 176.300 -0.013 0.000 0.987 341 D CA 1.625 55.632 54.000 0.011 0.000 0.829 341 D CB -0.326 40.564 40.800 0.150 0.000 0.961 341 D HN 0.426 nan 8.370 nan 0.000 0.460 342 A N 1.141 123.981 122.820 0.034 0.000 1.902 342 A HA -0.190 4.206 4.320 0.126 0.000 0.217 342 A C 2.051 179.532 177.584 -0.172 0.000 1.181 342 A CA 1.263 53.275 52.037 -0.042 0.000 0.623 342 A CB -0.482 18.486 19.000 -0.053 0.000 0.818 342 A HN 0.140 nan 8.150 nan 0.000 0.443 343 N N -0.596 118.100 118.700 -0.007 0.000 2.142 343 N HA -0.113 4.703 4.740 0.126 0.000 0.186 343 N C 1.680 177.031 175.510 -0.265 0.000 1.023 343 N CA 1.597 54.596 53.050 -0.084 0.000 0.852 343 N CB -0.267 38.198 38.487 -0.037 0.000 0.998 343 N HN 0.325 nan 8.380 nan 0.000 0.424 344 M N 0.817 120.261 119.600 -0.259 0.000 2.229 344 M HA -0.036 4.520 4.480 0.126 0.000 0.264 344 M C 1.907 178.040 176.300 -0.279 0.000 1.063 344 M CA 1.042 56.152 55.300 -0.317 0.000 1.114 344 M CB -0.840 31.503 32.600 -0.430 0.000 1.387 344 M HN 0.103 nan 8.290 nan 0.000 0.420 345 R N -0.098 120.235 120.500 -0.278 0.000 2.090 345 R HA -0.120 4.296 4.340 0.126 0.000 0.228 345 R C 2.129 178.126 176.300 -0.505 0.000 1.110 345 R CA 1.222 57.170 56.100 -0.253 0.000 0.973 345 R CB -0.303 29.927 30.300 -0.117 0.000 0.869 345 R HN 0.508 nan 8.270 nan 0.000 0.440 346 E N 1.142 120.793 120.200 -0.914 0.000 2.085 346 E HA -0.230 4.196 4.350 0.126 0.000 0.194 346 E C 1.925 178.086 176.600 -0.731 0.000 0.994 346 E CA 1.080 56.630 56.400 -1.416 0.000 0.801 346 E CB -0.007 28.833 29.700 -1.433 0.000 0.743 346 E HN 0.137 nan 8.360 nan 0.000 0.453 347 L N 1.896 122.800 121.223 -0.531 0.000 2.017 347 L HA -0.183 4.232 4.340 0.126 0.000 0.208 347 L C 2.050 178.709 176.870 -0.352 0.000 1.073 347 L CA 2.149 56.712 54.840 -0.461 0.000 0.745 347 L CB -0.968 40.823 42.059 -0.446 0.000 0.894 347 L HN 0.231 nan 8.230 nan 0.000 0.432 348 N N -0.500 118.109 118.700 -0.152 0.000 2.149 348 N HA -0.187 4.628 4.740 0.126 0.000 0.188 348 N C 1.671 177.261 175.510 0.132 0.000 1.019 348 N CA 1.591 54.706 53.050 0.108 0.000 0.857 348 N CB -0.030 38.539 38.487 0.137 0.000 0.997 348 N HN 0.473 nan 8.380 nan 0.000 0.426 349 L N -0.430 120.723 121.223 -0.117 0.000 2.585 349 L HA 0.109 4.524 4.340 0.126 0.000 0.226 349 L C 1.580 178.056 176.870 -0.656 0.000 1.113 349 L CA 0.614 55.407 54.840 -0.080 0.000 0.876 349 L CB 0.409 42.484 42.059 0.028 0.000 1.072 349 L HN 0.269 nan 8.230 nan 0.000 0.468 350 T N -6.477 107.441 114.554 -1.060 0.000 3.028 350 T HA 0.247 4.673 4.350 0.126 0.000 0.262 350 T C 1.355 175.257 174.700 -1.330 0.000 0.916 350 T CA 0.589 61.966 62.100 -1.204 0.000 0.873 350 T CB 1.019 69.665 68.868 -0.371 0.000 1.232 350 T HN 0.193 nan 8.240 nan 0.000 0.529 351 G N 1.190 109.246 108.800 -1.241 0.000 2.176 351 G HA2 -0.177 3.858 3.960 0.126 0.000 0.253 351 G HA3 -0.177 3.858 3.960 0.126 0.000 0.253 351 G C -0.188 174.458 174.900 -0.423 0.000 0.979 351 G CA 0.232 44.895 45.100 -0.729 0.000 0.641 351 G HN 0.766 nan 8.290 nan 0.000 0.530 352 F N 0.108 119.758 119.950 -0.500 0.000 2.588 352 F HA 0.865 5.466 4.527 0.125 0.000 0.314 352 F C -0.276 175.344 175.800 -0.300 0.000 1.069 352 F CA -1.191 56.598 58.000 -0.352 0.000 0.931 352 F CB 1.878 40.788 39.000 -0.149 0.000 1.260 352 F HN 0.129 nan 8.300 nan 0.000 0.465 353 M N 3.979 122.926 119.600 -1.088 0.000 2.413 353 M HA 0.366 4.921 4.480 0.126 0.000 0.287 353 M C -1.108 174.706 176.300 -0.811 0.000 1.186 353 M CA -0.580 54.315 55.300 -0.676 0.000 0.927 353 M CB 2.110 34.360 32.600 -0.582 0.000 1.715 353 M HN 0.744 nan 8.290 nan 0.000 0.478 354 S N 2.010 117.546 115.700 -0.274 0.000 2.589 354 S HA 0.126 4.672 4.470 0.126 0.000 0.265 354 S C 0.500 174.973 174.600 -0.212 0.000 1.342 354 S CA 0.099 58.255 58.200 -0.073 0.000 1.005 354 S CB 0.867 64.018 63.200 -0.082 0.000 0.909 354 S HN 0.897 nan 8.310 nan 0.000 0.555 355 N N 1.133 119.768 118.700 -0.107 0.000 2.120 355 N HA -0.162 4.654 4.740 0.126 0.000 0.188 355 N C 1.821 177.193 175.510 -0.230 0.000 1.024 355 N CA 1.389 54.346 53.050 -0.155 0.000 0.852 355 N CB -0.380 38.068 38.487 -0.066 0.000 1.003 355 N HN 0.671 nan 8.380 nan 0.000 0.424 356 R N 0.038 120.382 120.500 -0.261 0.000 2.096 356 R HA 0.045 4.461 4.340 0.126 0.000 0.235 356 R C 2.088 178.177 176.300 -0.352 0.000 1.127 356 R CA 1.922 57.800 56.100 -0.371 0.000 0.968 356 R CB -1.263 28.732 30.300 -0.507 0.000 0.861 356 R HN 0.339 nan 8.270 nan 0.000 0.440 357 G N 0.026 108.638 108.800 -0.314 0.000 2.402 357 G HA2 -0.227 3.809 3.960 0.126 0.000 0.216 357 G HA3 -0.227 3.809 3.960 0.126 0.000 0.216 357 G C 1.396 176.171 174.900 -0.209 0.000 1.162 357 G CA 0.624 45.572 45.100 -0.254 0.000 0.777 357 G HN 0.341 nan 8.290 nan 0.000 0.539 358 R N 0.052 120.423 120.500 -0.216 0.000 2.091 358 R HA -0.082 4.333 4.340 0.126 0.000 0.238 358 R C 2.787 178.911 176.300 -0.294 0.000 1.136 358 R CA 1.518 57.543 56.100 -0.125 0.000 0.959 358 R CB -0.366 29.867 30.300 -0.111 0.000 0.856 358 R HN 0.445 nan 8.270 nan 0.000 0.437 359 Q N 0.071 119.607 119.800 -0.440 0.000 2.084 359 Q HA -0.115 4.301 4.340 0.126 0.000 0.202 359 Q C 1.871 177.318 176.000 -0.921 0.000 0.978 359 Q CA 1.136 56.492 55.803 -0.744 0.000 0.844 359 Q CB -0.075 28.159 28.738 -0.840 0.000 0.898 359 Q HN 0.387 nan 8.270 nan 0.000 0.426 360 N N 0.084 118.413 118.700 -0.618 0.000 2.135 360 N HA -0.124 4.691 4.740 0.126 0.000 0.186 360 N C 2.061 177.554 175.510 -0.028 0.000 1.027 360 N CA 1.684 54.543 53.050 -0.319 0.000 0.849 360 N CB -0.010 38.411 38.487 -0.111 0.000 1.002 360 N HN 0.223 nan 8.380 nan 0.000 0.425 361 V N -0.519 119.418 119.914 0.038 0.000 2.515 361 V HA 0.005 4.200 4.120 0.126 0.000 0.250 361 V C 2.350 178.711 176.094 0.445 0.000 1.058 361 V CA 1.690 64.191 62.300 0.336 0.000 1.064 361 V CB -1.052 30.957 31.823 0.310 0.000 0.675 361 V HN 0.147 nan 8.190 nan 0.000 0.461 362 A N 0.315 123.122 122.820 -0.022 0.000 1.898 362 A HA -0.158 4.237 4.320 0.126 0.000 0.216 362 A C 2.573 180.074 177.584 -0.137 0.000 1.181 362 A CA 2.223 54.007 52.037 -0.422 0.000 0.620 362 A CB -1.037 17.249 19.000 -1.189 0.000 0.819 362 A HN 0.621 nan 8.150 nan 0.000 0.442 363 S N -1.591 114.046 115.700 -0.105 0.000 2.368 363 S HA -0.153 4.393 4.470 0.126 0.000 0.225 363 S C 1.759 176.445 174.600 0.144 0.000 1.030 363 S CA 1.518 59.748 58.200 0.048 0.000 0.999 363 S CB -0.525 62.757 63.200 0.137 0.000 0.844 363 S HN 0.535 nan 8.310 nan 0.000 0.459 364 F N 1.572 121.580 119.950 0.098 0.000 2.126 364 F HA -0.045 4.556 4.527 0.124 0.000 0.299 364 F C 1.863 177.678 175.800 0.025 0.000 1.096 364 F CA 1.470 59.536 58.000 0.110 0.000 1.255 364 F CB -0.421 38.701 39.000 0.204 0.000 0.997 364 F HN 0.295 nan 8.300 nan 0.000 0.479 365 L N -0.199 121.083 121.223 0.099 0.000 2.027 365 L HA -0.195 4.221 4.340 0.126 0.000 0.206 365 L C 2.337 179.167 176.870 -0.067 0.000 1.074 365 L CA 1.916 56.623 54.840 -0.223 0.000 0.745 365 L CB -1.118 40.554 42.059 -0.645 0.000 0.898 365 L HN 0.292 nan 8.230 nan 0.000 0.433 366 C N -0.346 119.002 119.300 0.080 0.000 2.476 366 C HA -0.026 4.509 4.460 0.126 0.000 0.278 366 C C 2.633 177.696 174.990 0.122 0.000 1.274 366 C CA 0.329 59.505 59.018 0.263 0.000 1.713 366 C CB -0.805 27.136 27.740 0.335 0.000 2.039 366 C HN 0.443 nan 8.230 nan 0.000 0.484 367 K N 1.073 121.468 120.400 -0.009 0.000 2.166 367 K HA 0.054 4.449 4.320 0.126 0.000 0.201 367 K C 1.388 177.829 176.600 -0.265 0.000 1.052 367 K CA 1.133 57.362 56.287 -0.097 0.000 0.969 367 K CB -0.627 31.833 32.500 -0.067 0.000 0.761 367 K HN 0.540 nan 8.250 nan 0.000 0.459 368 N N 0.405 118.844 118.700 -0.435 0.000 2.305 368 N HA 0.080 4.896 4.740 0.126 0.000 0.179 368 N C 1.718 176.906 175.510 -0.537 0.000 1.019 368 N CA 0.462 53.104 53.050 -0.679 0.000 0.869 368 N CB 0.132 37.863 38.487 -1.260 0.000 1.000 368 N HN -0.041 nan 8.380 nan 0.000 0.431 369 L N -0.641 120.311 121.223 -0.451 0.000 2.416 369 L HA 0.258 4.674 4.340 0.126 0.000 0.216 369 L C 0.954 177.747 176.870 -0.129 0.000 1.098 369 L CA 0.191 54.891 54.840 -0.234 0.000 0.840 369 L CB -0.271 41.710 42.059 -0.131 0.000 0.981 369 L HN 0.266 nan 8.230 nan 0.000 0.462 370 G N 1.660 110.402 108.800 -0.097 0.000 2.249 370 G HA2 -0.294 3.741 3.960 0.126 0.000 0.273 370 G HA3 -0.294 3.741 3.960 0.126 0.000 0.273 370 G C 0.127 175.103 174.900 0.127 0.000 1.036 370 G CA 0.134 45.224 45.100 -0.017 0.000 0.824 370 G HN 0.311 nan 8.290 nan 0.000 0.504 371 I N 0.171 120.808 120.570 0.111 0.000 2.428 371 I HA 0.180 4.425 4.170 0.126 0.000 0.296 371 I C 0.681 176.739 176.117 -0.099 0.000 0.985 371 I CA -0.917 60.371 61.300 -0.019 0.000 1.260 371 I CB 1.022 38.987 38.000 -0.058 0.000 1.389 371 I HN 0.009 nan 8.210 nan 0.000 0.484 372 D N 7.379 127.508 120.400 -0.451 0.000 3.167 372 D HA -0.193 4.522 4.640 0.126 0.000 0.232 372 D C 1.231 177.008 176.300 -0.873 0.000 1.231 372 D CA 0.363 53.845 54.000 -0.863 0.000 0.845 372 D CB 0.466 40.467 40.800 -1.331 0.000 1.157 372 D HN 0.581 nan 8.370 nan 0.000 0.576 373 W N 5.297 125.918 121.300 -1.133 0.000 2.331 373 W HA -0.232 4.506 4.660 0.130 0.000 0.291 373 W C 1.332 177.456 176.519 -0.658 0.000 1.214 373 W CA 0.282 57.185 57.345 -0.737 0.000 1.228 373 W CB -0.837 28.231 29.460 -0.653 0.000 1.135 373 W HN 0.376 nan 8.180 nan 0.000 0.537 374 R N -0.474 119.094 120.500 -1.552 0.000 2.127 374 R HA -0.170 4.245 4.340 0.126 0.000 0.238 374 R C 2.018 178.003 176.300 -0.526 0.000 1.134 374 R CA 2.169 57.519 56.100 -1.250 0.000 0.975 374 R CB -0.790 28.911 30.300 -0.998 0.000 0.865 374 R HN 0.127 nan 8.270 nan 0.000 0.447 375 W N 0.060 120.973 121.300 -0.645 0.000 2.363 375 W HA 0.033 4.768 4.660 0.126 0.000 0.296 375 W C 2.315 178.712 176.519 -0.203 0.000 1.212 375 W CA 1.107 58.176 57.345 -0.459 0.000 1.260 375 W CB -1.139 27.880 29.460 -0.734 0.000 1.131 375 W HN 0.185 nan 8.180 nan 0.000 0.530 376 G N -0.169 108.470 108.800 -0.268 0.000 2.394 376 G HA2 -0.078 3.958 3.960 0.126 0.000 0.215 376 G HA3 -0.078 3.958 3.960 0.126 0.000 0.215 376 G C 1.766 176.016 174.900 -1.084 0.000 1.165 376 G CA 1.471 46.249 45.100 -0.536 0.000 0.784 376 G HN 0.240 nan 8.290 nan 0.000 0.535 377 A N 0.936 122.638 122.820 -1.865 0.000 1.940 377 A HA -0.059 4.336 4.320 0.126 0.000 0.219 377 A C 2.147 179.197 177.584 -0.890 0.000 1.176 377 A CA 1.996 52.889 52.037 -1.907 0.000 0.631 377 A CB -0.400 17.325 19.000 -2.124 0.000 0.814 377 A HN 0.464 nan 8.150 nan 0.000 0.446 378 E N -1.396 118.551 120.200 -0.422 0.000 2.072 378 E HA -0.189 4.237 4.350 0.126 0.000 0.191 378 E C 1.876 178.551 176.600 0.125 0.000 0.985 378 E CA 0.980 57.400 56.400 0.034 0.000 0.801 378 E CB -0.273 29.575 29.700 0.247 0.000 0.750 378 E HN 0.889 nan 8.360 nan 0.000 0.452 379 W N 0.486 121.749 121.300 -0.062 0.000 2.358 379 W HA -0.224 4.511 4.660 0.125 0.000 0.303 379 W C 1.423 177.933 176.519 -0.015 0.000 1.208 379 W CA 0.766 57.924 57.345 -0.311 0.000 1.274 379 W CB -0.149 29.277 29.460 -0.057 0.000 1.138 379 W HN 0.046 nan 8.180 nan 0.000 0.515 380 F N 1.489 121.287 119.950 -0.253 0.000 2.134 380 F HA -0.201 4.400 4.527 0.124 0.000 0.299 380 F C 2.582 178.151 175.800 -0.384 0.000 1.097 380 F CA 2.000 59.832 58.000 -0.280 0.000 1.264 380 F CB -1.369 37.687 39.000 0.093 0.000 1.001 380 F HN 0.036 nan 8.300 nan 0.000 0.479 381 E N -0.704 119.355 120.200 -0.235 0.000 2.085 381 E HA -0.238 4.187 4.350 0.126 0.000 0.194 381 E C 2.431 178.637 176.600 -0.658 0.000 0.994 381 E CA 1.588 57.535 56.400 -0.755 0.000 0.801 381 E CB -0.255 29.102 29.700 -0.572 0.000 0.743 381 E HN 0.271 nan 8.360 nan 0.000 0.453 382 S N -0.904 114.531 115.700 -0.441 0.000 2.345 382 S HA -0.128 4.417 4.470 0.126 0.000 0.219 382 S C 2.124 176.435 174.600 -0.480 0.000 1.031 382 S CA 1.158 59.127 58.200 -0.386 0.000 0.984 382 S CB -0.449 62.596 63.200 -0.258 0.000 0.874 382 S HN 0.588 nan 8.310 nan 0.000 0.451 383 C N 1.216 120.044 119.300 -0.785 0.000 2.485 383 C HA 0.442 4.977 4.460 0.126 0.000 0.278 383 C C 0.960 175.714 174.990 -0.393 0.000 1.356 383 C CA -0.617 57.983 59.018 -0.696 0.000 1.747 383 C CB -1.326 25.608 27.740 -1.344 0.000 2.001 383 C HN 0.528 nan 8.230 nan 0.000 0.501 384 L N 1.625 122.591 121.223 -0.428 0.000 2.513 384 L HA 0.034 4.450 4.340 0.126 0.000 0.272 384 L C 1.294 178.038 176.870 -0.211 0.000 1.187 384 L CA 0.181 54.819 54.840 -0.336 0.000 0.895 384 L CB 0.437 42.339 42.059 -0.262 0.000 1.147 384 L HN 0.370 nan 8.230 nan 0.000 0.483 385 I N 2.027 122.432 120.570 -0.275 0.000 2.830 385 I HA -0.171 4.075 4.170 0.126 0.000 0.263 385 I C 1.050 176.892 176.117 -0.460 0.000 1.230 385 I CA 0.986 62.079 61.300 -0.346 0.000 1.480 385 I CB 0.105 37.770 38.000 -0.558 0.000 1.095 385 I HN 0.815 nan 8.210 nan 0.000 0.455 386 D N -1.087 119.111 120.400 -0.336 0.000 2.559 386 D HA -0.059 4.656 4.640 0.126 0.000 0.234 386 D C 0.273 176.522 176.300 -0.085 0.000 1.226 386 D CA -0.573 53.274 54.000 -0.256 0.000 0.830 386 D CB -0.989 39.691 40.800 -0.200 0.000 1.028 386 D HN 0.337 nan 8.370 nan 0.000 0.492 387 Y N 1.825 122.036 120.300 -0.149 0.000 2.805 387 Y HA 0.076 4.702 4.550 0.126 0.000 0.331 387 Y C -0.228 175.676 175.900 0.006 0.000 1.241 387 Y CA 0.475 58.540 58.100 -0.059 0.000 1.546 387 Y CB 0.482 38.914 38.460 -0.046 0.000 1.248 387 Y HN 0.005 nan 8.280 nan 0.000 0.559 388 D N 5.837 125.873 120.400 -0.607 0.000 2.620 388 D HA 0.136 4.851 4.640 0.126 0.000 0.252 388 D C 0.491 176.379 176.300 -0.687 0.000 1.207 388 D CA -0.393 53.306 54.000 -0.501 0.000 0.884 388 D CB 1.892 42.586 40.800 -0.176 0.000 1.262 388 D HN 0.556 nan 8.370 nan 0.000 0.552 389 V N 2.824 122.338 119.914 -0.667 0.000 2.324 389 V HA -0.321 3.874 4.120 0.126 0.000 0.250 389 V C 2.444 178.659 176.094 0.201 0.000 1.060 389 V CA 1.630 63.849 62.300 -0.136 0.000 1.042 389 V CB -0.564 31.316 31.823 0.096 0.000 0.650 389 V HN 0.728 nan 8.190 nan 0.000 0.450 390 C N -0.372 118.970 119.300 0.070 0.000 2.453 390 C HA -0.095 4.441 4.460 0.126 0.000 0.277 390 C C 3.132 178.130 174.990 0.014 0.000 1.262 390 C CA 1.280 60.355 59.018 0.095 0.000 1.718 390 C CB -1.026 26.753 27.740 0.065 0.000 2.031 390 C HN 0.599 nan 8.230 nan 0.000 0.480 391 S N 1.092 116.763 115.700 -0.050 0.000 2.383 391 S HA -0.158 4.387 4.470 0.126 0.000 0.227 391 S C 1.663 176.096 174.600 -0.278 0.000 1.026 391 S CA 1.645 59.722 58.200 -0.205 0.000 0.981 391 S CB -0.542 62.618 63.200 -0.066 0.000 0.818 391 S HN 0.703 nan 8.310 nan 0.000 0.472 392 N N 0.353 119.023 118.700 -0.050 0.000 2.062 392 N HA -0.092 4.723 4.740 0.126 0.000 0.191 392 N C 1.353 176.930 175.510 0.113 0.000 1.042 392 N CA 1.500 54.604 53.050 0.090 0.000 0.845 392 N CB -0.335 38.318 38.487 0.277 0.000 1.024 392 N HN 0.452 nan 8.380 nan 0.000 0.424 393 W N 0.438 121.869 121.300 0.219 0.000 2.402 393 W HA 0.197 4.932 4.660 0.125 0.000 0.286 393 W C 2.421 178.967 176.519 0.046 0.000 1.221 393 W CA 1.043 58.554 57.345 0.276 0.000 1.257 393 W CB -0.835 28.840 29.460 0.359 0.000 1.120 393 W HN 0.177 nan 8.180 nan 0.000 0.551 394 G N 0.229 108.999 108.800 -0.051 0.000 2.404 394 G HA2 -0.263 3.772 3.960 0.126 0.000 0.215 394 G HA3 -0.263 3.772 3.960 0.126 0.000 0.215 394 G C 1.533 176.050 174.900 -0.640 0.000 1.174 394 G CA 1.107 45.980 45.100 -0.378 0.000 0.780 394 G HN 0.174 nan 8.290 nan 0.000 0.537 395 N N -0.099 118.066 118.700 -0.891 0.000 2.188 395 N HA -0.100 4.716 4.740 0.126 0.000 0.184 395 N C 1.967 177.302 175.510 -0.290 0.000 1.018 395 N CA 0.911 53.591 53.050 -0.617 0.000 0.858 395 N CB -0.222 37.912 38.487 -0.588 0.000 0.989 395 N HN 0.521 nan 8.380 nan 0.000 0.426 396 W N 2.091 123.247 121.300 -0.241 0.000 2.388 396 W HA 0.041 4.780 4.660 0.131 0.000 0.294 396 W C 2.332 178.688 176.519 -0.272 0.000 1.212 396 W CA 0.398 57.631 57.345 -0.186 0.000 1.271 396 W CB -0.405 28.999 29.460 -0.092 0.000 1.126 396 W HN 0.119 nan 8.180 nan 0.000 0.535 397 N N -0.729 117.935 118.700 -0.059 0.000 2.043 397 N HA -0.238 4.577 4.740 0.126 0.000 0.193 397 N C 1.566 177.084 175.510 0.013 0.000 1.037 397 N CA 1.789 54.707 53.050 -0.221 0.000 0.851 397 N CB -0.825 37.643 38.487 -0.031 0.000 1.027 397 N HN 0.270 nan 8.380 nan 0.000 0.422 398 Y N 1.218 121.472 120.300 -0.077 0.000 2.128 398 Y HA -0.190 4.431 4.550 0.118 0.000 0.284 398 Y C 2.838 178.716 175.900 -0.036 0.000 1.154 398 Y CA 1.085 59.185 58.100 -0.000 0.000 1.149 398 Y CB -0.363 38.161 38.460 0.107 0.000 0.976 398 Y HN 0.095 nan 8.280 nan 0.000 0.505 399 T N -0.226 114.363 114.554 0.059 0.000 2.746 399 T HA -0.210 4.216 4.350 0.126 0.000 0.267 399 T C 1.953 176.665 174.700 0.021 0.000 1.039 399 T CA 1.199 63.289 62.100 -0.016 0.000 1.142 399 T CB -0.462 68.280 68.868 -0.210 0.000 0.866 399 T HN 0.443 nan 8.240 nan 0.000 0.444 400 A N 0.354 123.184 122.820 0.016 0.000 2.209 400 A HA 0.435 4.831 4.320 0.126 0.000 0.212 400 A C 1.944 179.646 177.584 0.196 0.000 1.158 400 A CA 1.051 53.160 52.037 0.121 0.000 0.742 400 A CB -0.867 18.056 19.000 -0.129 0.000 0.790 400 A HN 0.809 nan 8.150 nan 0.000 0.472 401 G N -0.409 108.439 108.800 0.080 0.000 2.137 401 G HA2 -0.262 3.773 3.960 0.126 0.000 0.237 401 G HA3 -0.262 3.773 3.960 0.126 0.000 0.237 401 G C 0.564 175.507 174.900 0.070 0.000 1.002 401 G CA 0.473 45.639 45.100 0.110 0.000 0.702 401 G HN 1.344 nan 8.290 nan 0.000 0.515 402 I N -3.605 116.932 120.570 -0.054 0.000 4.081 402 I HA 0.589 4.834 4.170 0.126 0.000 0.333 402 I C 1.299 177.310 176.117 -0.177 0.000 1.413 402 I CA 0.516 61.730 61.300 -0.144 0.000 1.110 402 I CB 0.402 38.292 38.000 -0.182 0.000 1.082 402 I HN 0.074 nan 8.210 nan 0.000 0.402 403 G N 1.403 110.092 108.800 -0.184 0.000 2.834 403 G HA2 0.077 4.112 3.960 0.126 0.000 0.198 403 G HA3 0.077 4.112 3.960 0.126 0.000 0.198 403 G C -0.039 174.584 174.900 -0.463 0.000 1.070 403 G CA -0.059 44.937 45.100 -0.174 0.000 0.771 403 G HN 0.308 nan 8.290 nan 0.000 0.601 404 N N 0.990 119.249 118.700 -0.734 0.000 2.511 404 N HA 0.236 5.051 4.740 0.126 0.000 0.249 404 N C 0.546 175.896 175.510 -0.267 0.000 0.971 404 N CA -0.397 52.263 53.050 -0.651 0.000 0.938 404 N CB 1.246 39.179 38.487 -0.923 0.000 1.131 404 N HN -0.055 nan 8.380 nan 0.000 0.505 405 D N 3.049 123.356 120.400 -0.154 0.000 2.286 405 D HA -0.242 4.473 4.640 0.126 0.000 0.197 405 D C 0.112 176.386 176.300 -0.044 0.000 1.015 405 D CA 2.118 56.073 54.000 -0.074 0.000 0.871 405 D CB -0.434 40.343 40.800 -0.039 0.000 1.044 405 D HN 0.820 nan 8.370 nan 0.000 0.459 406 A N 1.408 124.212 122.820 -0.027 0.000 1.759 406 A HA -0.243 4.152 4.320 0.126 0.000 0.234 406 A C 0.531 178.125 177.584 0.016 0.000 1.288 406 A CA 1.172 53.207 52.037 -0.003 0.000 0.717 406 A CB -1.554 17.440 19.000 -0.010 0.000 1.193 406 A HN 0.477 nan 8.150 nan 0.000 0.250 407 R N 1.465 121.978 120.500 0.021 0.000 3.770 407 R HA 0.236 4.651 4.340 0.126 0.000 0.170 407 R C -0.432 175.899 176.300 0.051 0.000 1.795 407 R CA 0.795 56.915 56.100 0.034 0.000 1.228 407 R CB -0.391 29.925 30.300 0.026 0.000 1.290 407 R HN 0.506 nan 8.270 nan 0.000 0.709 408 D N 1.249 121.693 120.400 0.073 0.000 2.706 408 D HA -0.010 4.706 4.640 0.126 0.000 0.229 408 D C -1.291 175.102 176.300 0.154 0.000 1.145 408 D CA -0.650 53.415 54.000 0.107 0.000 0.746 408 D CB 0.754 41.599 40.800 0.074 0.000 2.093 408 D HN 0.180 nan 8.370 nan 0.000 0.473 409 F N 2.721 122.693 119.950 0.036 0.000 2.563 409 F HA 0.372 4.976 4.527 0.128 0.000 0.363 409 F C 0.210 176.058 175.800 0.080 0.000 1.123 409 F CA 0.382 58.411 58.000 0.048 0.000 1.307 409 F CB 0.550 39.564 39.000 0.024 0.000 1.115 409 F HN 0.268 nan 8.300 nan 0.000 0.592 410 R N 5.702 125.909 120.500 -0.488 0.000 2.574 410 R HA 0.476 4.891 4.340 0.126 0.000 0.288 410 R C -2.153 173.901 176.300 -0.410 0.000 1.004 410 R CA -0.711 55.180 56.100 -0.348 0.000 0.895 410 R CB 0.791 30.975 30.300 -0.193 0.000 1.191 410 R HN 0.670 nan 8.270 nan 0.000 0.444 411 Y N 1.229 121.307 120.300 -0.369 0.000 2.597 411 Y HA 0.672 5.301 4.550 0.133 0.000 0.340 411 Y C -1.792 174.093 175.900 -0.025 0.000 1.097 411 Y CA -1.727 56.274 58.100 -0.165 0.000 1.037 411 Y CB 1.050 39.401 38.460 -0.182 0.000 1.305 411 Y HN 0.321 nan 8.280 nan 0.000 0.463 412 F N 2.328 122.320 119.950 0.070 0.000 2.408 412 F HA 0.320 4.924 4.527 0.127 0.000 0.344 412 F C 0.549 176.562 175.800 0.356 0.000 1.112 412 F CA -0.688 57.355 58.000 0.071 0.000 1.096 412 F CB 1.184 40.238 39.000 0.091 0.000 1.129 412 F HN 0.619 nan 8.300 nan 0.000 0.486 413 N N 4.224 123.126 118.700 0.336 0.000 2.508 413 N HA 0.055 4.870 4.740 0.126 0.000 0.253 413 N C 1.144 176.762 175.510 0.179 0.000 1.145 413 N CA 0.102 53.388 53.050 0.394 0.000 0.973 413 N CB 0.145 38.763 38.487 0.218 0.000 1.305 413 N HN 0.525 nan 8.380 nan 0.000 0.506 414 I N 5.536 126.220 120.570 0.190 0.000 2.087 414 I HA -0.238 4.007 4.170 0.126 0.000 0.240 414 I C -0.479 175.700 176.117 0.103 0.000 1.054 414 I CA 1.543 62.957 61.300 0.190 0.000 1.311 414 I CB -1.043 37.161 38.000 0.340 0.000 1.024 414 I HN 0.501 nan 8.210 nan 0.000 0.402 415 P HA -0.234 nan 4.420 nan 0.000 0.216 415 P C 1.661 178.972 177.300 0.018 0.000 1.150 415 P CA 1.765 64.920 63.100 0.092 0.000 0.837 415 P CB -0.142 31.642 31.700 0.139 0.000 0.786 416 K N 0.003 120.403 120.400 -0.000 0.000 2.025 416 K HA -0.148 4.248 4.320 0.126 0.000 0.207 416 K C 2.345 178.954 176.600 0.014 0.000 1.049 416 K CA 1.157 57.443 56.287 -0.003 0.000 0.933 416 K CB -0.262 32.253 32.500 0.025 0.000 0.714 416 K HN -0.027 nan 8.250 nan 0.000 0.438 417 Q N 0.476 120.344 119.800 0.113 0.000 2.135 417 Q HA -0.144 4.271 4.340 0.126 0.000 0.204 417 Q C 2.240 178.359 176.000 0.198 0.000 0.981 417 Q CA 1.430 57.380 55.803 0.245 0.000 0.856 417 Q CB -0.352 28.564 28.738 0.297 0.000 0.902 417 Q HN 0.312 nan 8.270 nan 0.000 0.425 418 S N 0.589 116.357 115.700 0.112 0.000 2.359 418 S HA -0.197 4.349 4.470 0.126 0.000 0.224 418 S C 1.889 176.388 174.600 -0.169 0.000 1.035 418 S CA 1.428 59.692 58.200 0.106 0.000 1.018 418 S CB 0.048 63.382 63.200 0.223 0.000 0.876 418 S HN 0.391 nan 8.310 nan 0.000 0.448 419 Q N 0.103 119.629 119.800 -0.456 0.000 2.119 419 Q HA -0.136 4.279 4.340 0.126 0.000 0.201 419 Q C 2.387 178.207 176.000 -0.300 0.000 0.972 419 Q CA 1.430 56.852 55.803 -0.636 0.000 0.847 419 Q CB -0.197 28.254 28.738 -0.479 0.000 0.903 419 Q HN 0.693 nan 8.270 nan 0.000 0.433 420 Q N -0.136 119.520 119.800 -0.240 0.000 2.083 420 Q HA -0.149 4.266 4.340 0.126 0.000 0.198 420 Q C 0.912 176.628 176.000 -0.473 0.000 0.969 420 Q CA 1.231 56.814 55.803 -0.367 0.000 0.838 420 Q CB 0.145 28.598 28.738 -0.475 0.000 0.900 420 Q HN 0.458 nan 8.270 nan 0.000 0.436 421 Y N -0.883 119.373 120.300 -0.073 0.000 2.457 421 Y HA 0.173 4.794 4.550 0.118 0.000 0.263 421 Y C 0.072 175.933 175.900 -0.065 0.000 1.164 421 Y CA 0.088 58.139 58.100 -0.081 0.000 1.274 421 Y CB 0.855 39.254 38.460 -0.102 0.000 1.097 421 Y HN 0.096 nan 8.280 nan 0.000 0.523 422 D N -0.422 120.031 120.400 0.088 0.000 2.997 422 D HA 0.150 4.865 4.640 0.126 0.000 0.362 422 D C -1.936 174.460 176.300 0.160 0.000 1.298 422 D CA -1.944 52.143 54.000 0.145 0.000 0.756 422 D CB 0.505 41.463 40.800 0.263 0.000 1.216 422 D HN -0.092 nan 8.370 nan 0.000 0.496 423 P HA -0.219 nan 4.420 nan 0.000 0.217 423 P C 0.885 178.235 177.300 0.083 0.000 1.148 423 P CA 1.234 64.345 63.100 0.018 0.000 0.834 423 P CB 0.469 32.142 31.700 -0.044 0.000 0.783 424 Q N -1.820 118.019 119.800 0.065 0.000 2.282 424 Q HA 0.344 4.759 4.340 0.126 0.000 0.206 424 Q C 1.435 177.441 176.000 0.010 0.000 0.878 424 Q CA 0.705 56.526 55.803 0.030 0.000 0.944 424 Q CB -0.379 28.359 28.738 0.000 0.000 1.100 424 Q HN 0.303 nan 8.270 nan 0.000 0.509 425 G N -0.369 108.461 108.800 0.050 0.000 2.155 425 G HA2 -0.350 3.685 3.960 0.126 0.000 0.257 425 G HA3 -0.350 3.685 3.960 0.126 0.000 0.257 425 G C 0.998 175.879 174.900 -0.032 0.000 0.983 425 G CA 0.855 45.912 45.100 -0.071 0.000 0.676 425 G HN 0.380 nan 8.290 nan 0.000 0.528 426 T N -0.611 113.956 114.554 0.022 0.000 2.684 426 T HA -0.185 4.241 4.350 0.126 0.000 0.267 426 T C 1.836 176.577 174.700 0.069 0.000 1.036 426 T CA 1.912 64.024 62.100 0.020 0.000 1.148 426 T CB -0.249 68.629 68.868 0.016 0.000 0.863 426 T HN 0.560 nan 8.240 nan 0.000 0.436 427 Y N 1.564 121.875 120.300 0.019 0.000 2.145 427 Y HA -0.124 4.504 4.550 0.129 0.000 0.286 427 Y C 2.004 177.999 175.900 0.159 0.000 1.145 427 Y CA 0.934 59.095 58.100 0.101 0.000 1.148 427 Y CB -0.638 37.885 38.460 0.104 0.000 0.981 427 Y HN 0.017 nan 8.280 nan 0.000 0.507 428 L N 0.663 121.916 121.223 0.050 0.000 2.012 428 L HA -0.234 4.182 4.340 0.126 0.000 0.210 428 L C 2.504 179.300 176.870 -0.123 0.000 1.073 428 L CA 1.878 56.676 54.840 -0.070 0.000 0.748 428 L CB -1.040 40.956 42.059 -0.106 0.000 0.891 428 L HN 0.199 nan 8.230 nan 0.000 0.431 429 R N -1.965 118.466 120.500 -0.116 0.000 2.148 429 R HA -0.145 4.270 4.340 0.126 0.000 0.227 429 R C 2.213 178.433 176.300 -0.135 0.000 1.103 429 R CA 0.766 56.787 56.100 -0.131 0.000 0.983 429 R CB -0.500 29.725 30.300 -0.125 0.000 0.874 429 R HN 0.536 nan 8.270 nan 0.000 0.451 430 H N -0.704 118.206 119.070 -0.267 0.000 2.357 430 H HA -0.144 4.488 4.556 0.126 0.000 0.301 430 H C 0.961 175.921 175.328 -0.615 0.000 1.082 430 H CA 1.522 57.309 56.048 -0.434 0.000 1.342 430 H CB 0.131 29.613 29.762 -0.467 0.000 1.389 430 H HN 0.277 nan 8.280 nan 0.000 0.511 431 W N 0.364 121.502 121.300 -0.270 0.000 3.107 431 W HA 0.265 5.000 4.660 0.125 0.000 0.293 431 W C 0.183 176.580 176.519 -0.204 0.000 1.239 431 W CA -0.154 57.016 57.345 -0.292 0.000 1.653 431 W CB 0.701 29.939 29.460 -0.369 0.000 1.068 431 W HN -0.055 nan 8.180 nan 0.000 0.615 432 L N 1.349 122.563 121.223 -0.014 0.000 2.502 432 L HA 0.288 4.703 4.340 0.126 0.000 0.247 432 L C -1.785 175.040 176.870 -0.076 0.000 1.180 432 L CA -1.644 53.185 54.840 -0.020 0.000 0.956 432 L CB 1.056 43.081 42.059 -0.057 0.000 1.282 432 L HN -0.299 nan 8.230 nan 0.000 0.470 433 P HA -0.252 nan 4.420 nan 0.000 0.216 433 P C 1.424 178.687 177.300 -0.062 0.000 1.154 433 P CA 1.297 64.347 63.100 -0.083 0.000 0.865 433 P CB 0.185 31.845 31.700 -0.067 0.000 0.789 434 E N -0.017 120.167 120.200 -0.027 0.000 2.331 434 E HA -0.154 4.272 4.350 0.126 0.000 0.199 434 E C 1.416 177.981 176.600 -0.057 0.000 1.008 434 E CA 1.096 57.492 56.400 -0.007 0.000 0.843 434 E CB -0.975 28.764 29.700 0.065 0.000 0.761 434 E HN 0.341 nan 8.360 nan 0.000 0.507 435 L N 0.167 121.312 121.223 -0.129 0.000 2.667 435 L HA 0.181 4.597 4.340 0.126 0.000 0.232 435 L C 2.214 178.967 176.870 -0.195 0.000 1.138 435 L CA -0.290 54.429 54.840 -0.201 0.000 0.921 435 L CB 0.007 41.875 42.059 -0.320 0.000 1.180 435 L HN -0.078 nan 8.230 nan 0.000 0.487 436 K N 1.242 121.552 120.400 -0.151 0.000 2.152 436 K HA -0.128 4.267 4.320 0.126 0.000 0.206 436 K C 1.264 177.759 176.600 -0.174 0.000 1.048 436 K CA 1.164 57.360 56.287 -0.152 0.000 0.933 436 K CB 0.073 32.503 32.500 -0.116 0.000 0.721 436 K HN 0.370 nan 8.250 nan 0.000 0.447 437 N N 0.661 119.264 118.700 -0.161 0.000 2.515 437 N HA -0.032 4.783 4.740 0.126 0.000 0.185 437 N C 0.155 175.412 175.510 -0.422 0.000 1.109 437 N CA 0.199 53.133 53.050 -0.194 0.000 0.903 437 N CB 0.186 38.636 38.487 -0.063 0.000 0.969 437 N HN 0.164 nan 8.380 nan 0.000 0.450 438 L N 3.225 124.185 121.223 -0.438 0.000 2.325 438 L HA 0.152 4.568 4.340 0.126 0.000 0.284 438 L C -1.005 175.479 176.870 -0.644 0.000 1.089 438 L CA -0.994 53.429 54.840 -0.694 0.000 0.836 438 L CB 1.019 42.807 42.059 -0.452 0.000 1.184 438 L HN -0.110 nan 8.230 nan 0.000 0.444 439 P HA 0.037 nan 4.420 nan 0.000 0.235 439 P C 0.637 177.722 177.300 -0.357 0.000 1.177 439 P CA 0.378 63.187 63.100 -0.485 0.000 0.785 439 P CB 0.703 32.147 31.700 -0.427 0.000 0.885 440 G N 1.064 109.615 108.800 -0.414 0.000 2.705 440 G HA2 0.269 4.305 3.960 0.126 0.000 0.299 440 G HA3 0.269 4.305 3.960 0.126 0.000 0.299 440 G C 0.087 174.875 174.900 -0.187 0.000 1.315 440 G CA -0.245 44.721 45.100 -0.223 0.000 1.045 440 G HN -0.025 nan 8.290 nan 0.000 0.517 441 D N -0.944 119.406 120.400 -0.084 0.000 2.378 441 D HA -0.065 4.650 4.640 0.126 0.000 0.227 441 D C 1.424 177.704 176.300 -0.033 0.000 1.012 441 D CA 0.501 54.500 54.000 -0.003 0.000 0.905 441 D CB 0.143 40.990 40.800 0.078 0.000 0.895 441 D HN 0.392 nan 8.370 nan 0.000 0.532 442 K N -0.020 120.315 120.400 -0.109 0.000 2.504 442 K HA 0.072 4.467 4.320 0.126 0.000 0.195 442 K C 1.876 178.332 176.600 -0.239 0.000 1.036 442 K CA -0.008 56.192 56.287 -0.145 0.000 0.984 442 K CB -0.038 32.422 32.500 -0.066 0.000 0.788 442 K HN 0.265 nan 8.250 nan 0.000 0.488 443 I N 0.915 121.308 120.570 -0.296 0.000 2.567 443 I HA -0.288 3.957 4.170 0.126 0.000 0.257 443 I C 1.730 177.605 176.117 -0.405 0.000 1.184 443 I CA 1.336 62.407 61.300 -0.382 0.000 1.451 443 I CB 0.030 37.768 38.000 -0.437 0.000 1.089 443 I HN 0.298 nan 8.210 nan 0.000 0.441 444 H N 0.799 119.743 119.070 -0.209 0.000 2.470 444 H HA 0.078 4.710 4.556 0.127 0.000 0.289 444 H C 0.384 175.511 175.328 -0.337 0.000 1.033 444 H CA 0.845 56.788 56.048 -0.176 0.000 1.331 444 H CB 0.098 29.791 29.762 -0.115 0.000 1.414 444 H HN 0.540 nan 8.280 nan 0.000 0.545 445 Q N 0.694 120.194 119.800 -0.500 0.000 3.300 445 Q HA 0.155 4.571 4.340 0.126 0.000 0.271 445 Q C -2.135 173.170 176.000 -1.159 0.000 0.926 445 Q CA -1.587 53.375 55.803 -1.401 0.000 0.788 445 Q CB 1.877 29.795 28.738 -1.368 0.000 1.385 445 Q HN 0.159 nan 8.270 nan 0.000 0.424 446 P HA -0.192 nan 4.420 nan 0.000 0.220 446 P C 0.614 177.865 177.300 -0.082 0.000 1.144 446 P CA 1.174 64.133 63.100 -0.235 0.000 0.800 446 P CB -0.123 31.539 31.700 -0.063 0.000 0.772 447 W N -0.353 120.973 121.300 0.045 0.000 2.611 447 W HA 0.078 4.812 4.660 0.124 0.000 0.251 447 W C 1.466 178.015 176.519 0.049 0.000 1.265 447 W CA 0.097 57.469 57.345 0.045 0.000 1.295 447 W CB -1.779 27.692 29.460 0.018 0.000 1.129 447 W HN -0.197 nan 8.180 nan 0.000 0.630 448 L N 1.122 122.217 121.223 -0.214 0.000 2.558 448 L HA 0.164 4.579 4.340 0.126 0.000 0.225 448 L C 0.951 177.817 176.870 -0.007 0.000 1.128 448 L CA -0.130 54.661 54.840 -0.081 0.000 0.868 448 L CB -0.460 41.483 42.059 -0.193 0.000 1.006 448 L HN -0.054 nan 8.230 nan 0.000 0.454 449 L N 0.702 121.933 121.223 0.012 0.000 2.455 449 L HA 0.052 4.468 4.340 0.126 0.000 0.272 449 L C 1.047 177.938 176.870 0.035 0.000 1.174 449 L CA -0.162 54.710 54.840 0.054 0.000 0.869 449 L CB 0.653 42.771 42.059 0.098 0.000 1.130 449 L HN 0.203 nan 8.230 nan 0.000 0.474 450 S N 2.296 117.992 115.700 -0.007 0.000 2.624 450 S HA 0.331 4.876 4.470 0.126 0.000 0.263 450 S C 1.192 175.768 174.600 -0.040 0.000 1.287 450 S CA -0.229 57.956 58.200 -0.023 0.000 0.990 450 S CB 1.458 64.626 63.200 -0.053 0.000 0.950 450 S HN 0.679 nan 8.310 nan 0.000 0.561 451 A N 1.116 123.917 122.820 -0.031 0.000 1.940 451 A HA -0.037 4.358 4.320 0.126 0.000 0.219 451 A C 2.244 179.782 177.584 -0.076 0.000 1.176 451 A CA 2.153 54.170 52.037 -0.033 0.000 0.631 451 A CB -1.901 17.086 19.000 -0.021 0.000 0.814 451 A HN 0.882 nan 8.150 nan 0.000 0.446 452 T N -0.214 114.273 114.554 -0.112 0.000 2.777 452 T HA -0.119 4.306 4.350 0.126 0.000 0.266 452 T C 1.776 176.299 174.700 -0.295 0.000 1.040 452 T CA 1.639 63.637 62.100 -0.171 0.000 1.141 452 T CB -0.218 68.549 68.868 -0.169 0.000 0.868 452 T HN 0.665 nan 8.240 nan 0.000 0.444 453 E N 0.982 120.968 120.200 -0.357 0.000 2.072 453 E HA -0.132 4.293 4.350 0.126 0.000 0.191 453 E C 2.543 178.951 176.600 -0.321 0.000 0.985 453 E CA 0.901 56.915 56.400 -0.644 0.000 0.801 453 E CB -0.093 29.293 29.700 -0.524 0.000 0.750 453 E HN 0.566 nan 8.360 nan 0.000 0.452 454 Q N 0.660 120.402 119.800 -0.097 0.000 2.084 454 Q HA -0.190 4.226 4.340 0.126 0.000 0.202 454 Q C 2.156 178.157 176.000 0.001 0.000 0.978 454 Q CA 1.214 57.030 55.803 0.022 0.000 0.844 454 Q CB -0.122 28.639 28.738 0.038 0.000 0.898 454 Q HN 0.097 nan 8.270 nan 0.000 0.426 455 K N 1.024 121.388 120.400 -0.060 0.000 2.007 455 K HA -0.205 4.191 4.320 0.126 0.000 0.206 455 K C 2.207 178.769 176.600 -0.064 0.000 1.047 455 K CA 1.264 57.522 56.287 -0.047 0.000 0.937 455 K CB -0.007 32.457 32.500 -0.059 0.000 0.718 455 K HN 0.123 nan 8.250 nan 0.000 0.438 456 Q N -0.520 119.175 119.800 -0.175 0.000 2.096 456 Q HA -0.169 4.247 4.340 0.126 0.000 0.204 456 Q C 1.089 177.065 176.000 -0.039 0.000 0.982 456 Q CA 1.520 57.202 55.803 -0.202 0.000 0.850 456 Q CB 0.005 28.474 28.738 -0.449 0.000 0.901 456 Q HN 0.461 nan 8.270 nan 0.000 0.422 457 W N -0.146 121.144 121.300 -0.017 0.000 3.256 457 W HA 0.345 5.080 4.660 0.126 0.000 0.269 457 W C 0.875 177.382 176.519 -0.020 0.000 1.310 457 W CA 0.586 57.917 57.345 -0.024 0.000 1.673 457 W CB -0.417 29.021 29.460 -0.036 0.000 1.115 457 W HN 0.429 nan 8.180 nan 0.000 0.686 458 G N 1.180 110.080 108.800 0.167 0.000 2.273 458 G HA2 -0.221 3.815 3.960 0.126 0.000 0.280 458 G HA3 -0.221 3.815 3.960 0.126 0.000 0.280 458 G C -0.379 174.585 174.900 0.107 0.000 1.047 458 G CA 0.287 45.451 45.100 0.107 0.000 0.869 458 G HN 0.076 nan 8.290 nan 0.000 0.502 459 V N 0.559 120.550 119.914 0.128 0.000 2.320 459 V HA 0.333 4.528 4.120 0.126 0.000 0.268 459 V C 0.360 176.524 176.094 0.117 0.000 1.021 459 V CA -0.407 61.966 62.300 0.121 0.000 0.813 459 V CB 1.512 33.411 31.823 0.127 0.000 1.054 459 V HN 0.537 nan 8.190 nan 0.000 0.444 460 Q N 4.265 124.125 119.800 0.101 0.000 2.361 460 Q HA 0.460 4.876 4.340 0.126 0.000 0.250 460 Q C -0.493 175.572 176.000 0.109 0.000 1.023 460 Q CA -0.511 55.345 55.803 0.088 0.000 0.915 460 Q CB 0.859 29.636 28.738 0.065 0.000 1.238 460 Q HN 0.680 nan 8.270 nan 0.000 0.451 461 L N 4.083 125.379 121.223 0.123 0.000 2.559 461 L HA 0.047 4.463 4.340 0.126 0.000 0.274 461 L C 1.314 178.240 176.870 0.093 0.000 1.205 461 L CA 1.126 56.050 54.840 0.140 0.000 0.907 461 L CB 0.090 42.242 42.059 0.156 0.000 1.153 461 L HN 1.135 nan 8.230 nan 0.000 0.490 462 G N 2.222 111.065 108.800 0.071 0.000 2.232 462 G HA2 -0.238 3.797 3.960 0.126 0.000 0.226 462 G HA3 -0.238 3.797 3.960 0.126 0.000 0.226 462 G C 0.456 175.379 174.900 0.039 0.000 0.996 462 G CA 0.203 45.329 45.100 0.043 0.000 0.626 462 G HN 0.436 nan 8.290 nan 0.000 0.509 463 V N 0.187 120.134 119.914 0.055 0.000 2.950 463 V HA 0.198 4.394 4.120 0.126 0.000 0.231 463 V C 1.979 178.111 176.094 0.063 0.000 1.205 463 V CA 1.642 63.972 62.300 0.051 0.000 1.239 463 V CB 0.006 31.858 31.823 0.050 0.000 1.050 463 V HN 0.219 nan 8.190 nan 0.000 0.498 464 D N -1.344 119.111 120.400 0.092 0.000 2.240 464 D HA 0.059 4.775 4.640 0.126 0.000 0.206 464 D C -0.092 176.321 176.300 0.188 0.000 0.963 464 D CA 1.095 55.165 54.000 0.116 0.000 0.863 464 D CB 0.789 41.657 40.800 0.114 0.000 0.973 464 D HN 0.410 nan 8.370 nan 0.000 0.501 465 Y N 0.751 121.078 120.300 0.044 0.000 2.513 465 Y HA 0.283 4.908 4.550 0.125 0.000 0.340 465 Y C -2.520 173.419 175.900 0.064 0.000 1.055 465 Y CA -2.323 55.806 58.100 0.049 0.000 1.020 465 Y CB 2.300 40.787 38.460 0.045 0.000 1.301 465 Y HN -0.242 nan 8.280 nan 0.000 0.453 466 P HA 0.163 nan 4.420 nan 0.000 0.272 466 P C -0.509 176.706 177.300 -0.141 0.000 1.230 466 P CA -0.251 62.676 63.100 -0.288 0.000 0.788 466 P CB 1.014 32.537 31.700 -0.294 0.000 0.949 467 R N 1.530 122.026 120.500 -0.006 0.000 2.615 467 R HA 0.319 4.734 4.340 0.126 0.000 0.270 467 R C -2.039 174.289 176.300 0.046 0.000 1.081 467 R CA -1.793 54.350 56.100 0.073 0.000 1.154 467 R CB -0.715 29.625 30.300 0.067 0.000 1.063 467 R HN 0.375 nan 8.270 nan 0.000 0.519 468 P HA -0.011 nan 4.420 nan 0.000 0.264 468 P C 0.738 178.108 177.300 0.117 0.000 1.193 468 P CA 0.028 63.098 63.100 -0.050 0.000 0.763 468 P CB 0.292 31.710 31.700 -0.471 0.000 0.810 469 C N 2.634 122.097 119.300 0.271 0.000 2.472 469 C HA 0.282 4.818 4.460 0.126 0.000 0.278 469 C C 0.840 175.947 174.990 0.195 0.000 1.447 469 C CA -0.114 59.036 59.018 0.220 0.000 1.773 469 C CB -1.033 26.860 27.740 0.255 0.000 1.793 469 C HN 0.422 nan 8.230 nan 0.000 0.544 470 V N 0.916 120.988 119.914 0.263 0.000 3.178 470 V HA 0.440 4.635 4.120 0.126 0.000 0.302 470 V C -1.547 174.638 176.094 0.152 0.000 1.262 470 V CA -0.518 61.864 62.300 0.137 0.000 1.030 470 V CB 1.901 33.741 31.823 0.028 0.000 1.074 470 V HN 0.435 nan 8.190 nan 0.000 0.438 471 N N 3.024 121.757 118.700 0.056 0.000 2.430 471 N HA 0.126 4.942 4.740 0.126 0.000 0.265 471 N C 0.484 176.054 175.510 0.100 0.000 1.100 471 N CA 0.122 53.212 53.050 0.066 0.000 0.961 471 N CB 1.069 39.577 38.487 0.035 0.000 1.075 471 N HN 0.728 nan 8.380 nan 0.000 0.478 472 F N 4.391 124.408 119.950 0.110 0.000 2.026 472 F HA -0.221 4.380 4.527 0.123 0.000 0.296 472 F C 2.541 178.377 175.800 0.060 0.000 1.133 472 F CA 1.746 59.818 58.000 0.119 0.000 1.188 472 F CB -0.350 38.816 39.000 0.278 0.000 0.968 472 F HN 0.738 nan 8.300 nan 0.000 0.476 473 H N 0.405 119.575 119.070 0.167 0.000 2.319 473 H HA -0.175 4.456 4.556 0.125 0.000 0.299 473 H C 2.035 177.289 175.328 -0.123 0.000 1.092 473 H CA 2.300 58.369 56.048 0.034 0.000 1.302 473 H CB -0.392 29.443 29.762 0.122 0.000 1.373 473 H HN 0.456 nan 8.280 nan 0.000 0.497 474 Q N 0.363 120.156 119.800 -0.013 0.000 2.050 474 Q HA -0.129 4.287 4.340 0.126 0.000 0.202 474 Q C 2.736 178.585 176.000 -0.252 0.000 0.980 474 Q CA 2.143 57.882 55.803 -0.106 0.000 0.840 474 Q CB -0.060 28.676 28.738 -0.005 0.000 0.898 474 Q HN 0.580 nan 8.270 nan 0.000 0.424 475 S N 0.206 115.741 115.700 -0.275 0.000 2.368 475 S HA -0.131 4.415 4.470 0.126 0.000 0.225 475 S C 2.134 176.478 174.600 -0.427 0.000 1.030 475 S CA 1.339 59.336 58.200 -0.339 0.000 0.999 475 S CB -0.735 62.235 63.200 -0.384 0.000 0.844 475 S HN 0.151 nan 8.310 nan 0.000 0.459 476 V N 2.546 122.120 119.914 -0.567 0.000 2.295 476 V HA -0.115 4.080 4.120 0.126 0.000 0.246 476 V C 2.955 178.744 176.094 -0.508 0.000 1.049 476 V CA 2.026 63.972 62.300 -0.590 0.000 1.024 476 V CB -0.742 30.556 31.823 -0.875 0.000 0.648 476 V HN 0.463 nan 8.190 nan 0.000 0.447 477 E N 0.313 120.183 120.200 -0.549 0.000 2.150 477 E HA -0.124 4.302 4.350 0.126 0.000 0.193 477 E C 2.299 178.655 176.600 -0.406 0.000 0.985 477 E CA 1.366 57.472 56.400 -0.491 0.000 0.814 477 E CB -0.479 28.927 29.700 -0.488 0.000 0.752 477 E HN 0.584 nan 8.360 nan 0.000 0.466 478 A N 1.781 124.391 122.820 -0.349 0.000 1.873 478 A HA -0.181 4.215 4.320 0.126 0.000 0.215 478 A C 2.229 179.619 177.584 -0.324 0.000 1.186 478 A CA 1.856 53.720 52.037 -0.288 0.000 0.616 478 A CB -0.360 18.499 19.000 -0.235 0.000 0.823 478 A HN 0.133 nan 8.150 nan 0.000 0.442 479 R N 0.440 120.735 120.500 -0.342 0.000 2.092 479 R HA -0.080 4.335 4.340 0.126 0.000 0.231 479 R C 2.154 178.174 176.300 -0.467 0.000 1.119 479 R CA 2.019 57.912 56.100 -0.344 0.000 0.970 479 R CB -0.684 29.474 30.300 -0.237 0.000 0.864 479 R HN 0.517 nan 8.270 nan 0.000 0.440 480 R N 0.475 120.559 120.500 -0.693 0.000 2.092 480 R HA -0.083 4.333 4.340 0.126 0.000 0.231 480 R C 1.993 177.895 176.300 -0.663 0.000 1.119 480 R CA 1.802 57.192 56.100 -1.185 0.000 0.970 480 R CB -0.270 29.066 30.300 -1.607 0.000 0.864 480 R HN 0.251 nan 8.270 nan 0.000 0.440 481 K N 0.656 120.773 120.400 -0.473 0.000 2.442 481 K HA -0.079 4.317 4.320 0.126 0.000 0.200 481 K C 0.126 176.557 176.600 -0.280 0.000 1.045 481 K CA 0.847 56.941 56.287 -0.322 0.000 0.937 481 K CB -0.080 32.266 32.500 -0.256 0.000 0.757 481 K HN 0.277 nan 8.250 nan 0.000 0.474 482 I N 2.422 122.789 120.570 -0.338 0.000 2.270 482 I HA 0.022 4.267 4.170 0.126 0.000 0.294 482 I C 0.185 176.167 176.117 -0.226 0.000 1.164 482 I CA -0.416 60.709 61.300 -0.291 0.000 1.680 482 I CB -0.080 37.682 38.000 -0.396 0.000 1.494 482 I HN 0.207 nan 8.210 nan 0.000 0.767 483 E N 0.000 120.112 120.200 -0.147 0.000 2.725 483 E HA 0.000 4.425 4.350 0.126 0.000 0.291 483 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 483 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440