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_B 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 0.000 176.208 176.300 -0.153 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 2.217 122.446 120.400 -0.285 0.000 2.597 2 K HA 0.806 5.126 4.320 0.000 0.000 0.282 2 K C -1.502 174.830 176.600 -0.446 0.000 0.975 2 K CA -0.575 55.565 56.287 -0.244 0.000 0.867 2 K CB 1.683 34.115 32.500 -0.113 0.000 1.465 2 K HN 0.700 nan 8.250 nan 0.000 0.417 3 H N -0.786 118.286 119.070 0.003 0.000 4.625 3 H HA 0.417 4.973 4.556 0.000 0.000 0.386 3 H C -0.458 174.873 175.328 0.005 0.000 1.193 3 H CA 0.150 56.200 56.048 0.003 0.000 0.476 3 H CB 0.124 29.888 29.762 0.002 0.000 1.208 3 H HN 0.526 nan 8.280 nan 0.000 0.679 4 V N 1.917 121.939 119.914 0.181 0.000 2.785 4 V HA 0.394 4.514 4.120 0.000 0.000 0.300 4 V C -2.176 173.959 176.094 0.068 0.000 1.062 4 V CA -1.554 60.798 62.300 0.087 0.000 1.029 4 V CB 0.810 32.666 31.823 0.055 0.000 1.024 4 V HN 0.419 nan 8.190 nan 0.000 0.477 5 P HA 0.266 nan 4.420 nan 0.000 0.269 5 P C -2.641 174.682 177.300 0.039 0.000 1.215 5 P CA -1.180 61.944 63.100 0.039 0.000 0.780 5 P CB -0.170 31.548 31.700 0.030 0.000 0.898 6 P HA 0.040 nan 4.420 nan 0.000 0.269 6 P C -0.085 177.240 177.300 0.041 0.000 1.209 6 P CA 0.505 63.629 63.100 0.039 0.000 0.776 6 P CB 0.374 32.096 31.700 0.038 0.000 0.876 7 T N -1.221 113.361 114.554 0.047 0.000 2.696 7 T HA 0.685 5.035 4.350 0.000 0.000 0.291 7 T C -0.163 174.586 174.700 0.081 0.000 1.095 7 T CA -0.739 61.394 62.100 0.055 0.000 1.026 7 T CB 1.198 70.095 68.868 0.049 0.000 1.390 7 T HN 0.393 nan 8.240 nan 0.000 0.513 8 V N -1.250 118.725 119.914 0.102 0.000 3.040 8 V HA 0.885 5.005 4.120 0.000 0.000 0.312 8 V C -1.074 175.117 176.094 0.162 0.000 1.115 8 V CA -1.201 61.203 62.300 0.173 0.000 0.998 8 V CB 1.633 33.614 31.823 0.264 0.000 1.042 8 V HN 1.124 nan 8.190 nan 0.000 0.433 9 L N 2.588 123.939 121.223 0.214 0.000 2.381 9 L HA 0.781 5.121 4.340 0.000 0.000 0.274 9 L C -1.229 175.796 176.870 0.258 0.000 0.988 9 L CA -0.652 54.300 54.840 0.188 0.000 0.824 9 L CB 2.021 44.156 42.059 0.128 0.000 1.263 9 L HN 0.688 nan 8.230 nan 0.000 0.410 10 V N 4.004 124.041 119.914 0.206 0.000 2.347 10 V HA 0.248 4.368 4.120 0.000 0.000 0.280 10 V C -0.932 175.281 176.094 0.198 0.000 1.021 10 V CA -0.335 62.046 62.300 0.135 0.000 0.847 10 V CB 1.315 33.099 31.823 -0.065 0.000 0.990 10 V HN 0.745 nan 8.190 nan 0.000 0.444 11 W N 7.396 128.699 121.300 0.004 0.000 2.349 11 W HA 0.688 5.348 4.660 -0.000 0.000 0.309 11 W C -1.170 175.373 176.519 0.041 0.000 1.083 11 W CA -1.762 55.625 57.345 0.071 0.000 1.224 11 W CB 0.821 30.308 29.460 0.046 0.000 1.256 11 W HN 0.389 nan 8.180 nan 0.000 0.461 12 F N 6.240 126.188 119.950 -0.004 0.000 2.425 12 F HA 0.556 5.083 4.527 0.000 0.000 0.331 12 F C 1.264 176.911 175.800 -0.255 0.000 1.085 12 F CA -0.481 57.493 58.000 -0.044 0.000 1.028 12 F CB 1.651 40.757 39.000 0.176 0.000 1.177 12 F HN 0.414 nan 8.300 nan 0.000 0.487 13 R N 0.408 120.932 120.500 0.039 0.000 4.512 13 R HA 0.220 4.560 4.340 0.000 0.000 0.113 13 R C -0.107 176.302 176.300 0.183 0.000 1.445 13 R CA -0.352 55.756 56.100 0.014 0.000 1.001 13 R CB 0.085 30.206 30.300 -0.297 0.000 1.175 13 R HN 0.424 nan 8.270 nan 0.000 0.408 14 N N 2.311 121.061 118.700 0.083 0.000 2.458 14 N HA 0.077 4.817 4.740 0.000 0.000 0.274 14 N C -1.221 174.327 175.510 0.063 0.000 1.242 14 N CA 0.311 53.412 53.050 0.085 0.000 0.904 14 N CB 0.907 39.422 38.487 0.048 0.000 1.206 14 N HN 0.337 nan 8.380 nan 0.000 0.510 15 D N -0.433 120.058 120.400 0.152 0.000 2.945 15 D HA 0.060 4.700 4.640 0.000 0.000 0.369 15 D C -0.073 176.464 176.300 0.394 0.000 1.294 15 D CA -0.316 53.785 54.000 0.170 0.000 0.778 15 D CB -0.586 40.288 40.800 0.124 0.000 1.188 15 D HN 0.046 nan 8.370 nan 0.000 0.479 16 L N 1.719 123.072 121.223 0.216 0.000 2.382 16 L HA 0.313 4.653 4.340 0.000 0.000 0.259 16 L C 0.534 177.436 176.870 0.052 0.000 1.291 16 L CA 0.059 54.951 54.840 0.085 0.000 1.176 16 L CB -0.791 41.242 42.059 -0.043 0.000 1.373 16 L HN 0.211 nan 8.230 nan 0.000 0.426 17 R N 0.761 121.332 120.500 0.118 0.000 2.712 17 R HA 0.473 4.813 4.340 0.000 0.000 0.272 17 R C -0.534 175.803 176.300 0.062 0.000 1.032 17 R CA -1.034 55.080 56.100 0.023 0.000 0.874 17 R CB 1.103 31.312 30.300 -0.153 0.000 1.256 17 R HN 0.080 nan 8.270 nan 0.000 0.468 18 L N -0.049 121.183 121.223 0.015 0.000 2.470 18 L HA 0.196 4.536 4.340 0.000 0.000 0.219 18 L C 0.635 177.565 176.870 0.100 0.000 1.071 18 L CA -0.053 54.817 54.840 0.049 0.000 0.850 18 L CB -0.253 41.831 42.059 0.041 0.000 1.040 18 L HN 0.734 nan 8.230 nan 0.000 0.475 19 H N -1.582 117.527 119.070 0.065 0.000 2.690 19 H HA 0.112 4.668 4.556 0.000 0.000 0.365 19 H C 0.025 175.436 175.328 0.138 0.000 1.142 19 H CA -0.658 55.420 56.048 0.050 0.000 1.417 19 H CB 0.157 29.834 29.762 -0.142 0.000 1.446 19 H HN 0.022 nan 8.280 nan 0.000 0.599 20 D N 0.517 121.082 120.400 0.274 0.000 2.779 20 D HA -0.279 4.361 4.640 0.000 0.000 0.223 20 D C -1.133 175.314 176.300 0.244 0.000 1.227 20 D CA 0.900 55.084 54.000 0.306 0.000 0.653 20 D CB -1.228 39.770 40.800 0.329 0.000 0.973 20 D HN 0.758 nan 8.370 nan 0.000 0.402 21 H N 0.787 119.916 119.070 0.099 0.000 2.786 21 H HA 0.228 4.784 4.556 0.000 0.000 0.284 21 H C 0.955 176.112 175.328 -0.286 0.000 1.104 21 H CA -0.263 55.794 56.048 0.015 0.000 1.339 21 H CB 0.837 30.620 29.762 0.035 0.000 1.427 21 H HN 0.452 nan 8.280 nan 0.000 0.497 22 E N 4.301 124.235 120.200 -0.443 0.000 2.085 22 E HA -0.089 4.261 4.350 0.000 0.000 0.194 22 E C -1.012 175.067 176.600 -0.869 0.000 0.994 22 E CA 0.842 56.661 56.400 -0.967 0.000 0.801 22 E CB -0.072 29.193 29.700 -0.726 0.000 0.743 22 E HN 0.452 nan 8.360 nan 0.000 0.453 23 P HA -0.152 nan 4.420 nan 0.000 0.215 23 P C 1.436 178.504 177.300 -0.387 0.000 1.153 23 P CA 0.904 63.651 63.100 -0.588 0.000 0.853 23 P CB -0.038 31.428 31.700 -0.390 0.000 0.788 24 L N -1.273 119.863 121.223 -0.145 0.000 2.056 24 L HA -0.163 4.177 4.340 0.000 0.000 0.207 24 L C 2.447 179.153 176.870 -0.274 0.000 1.078 24 L CA 1.871 56.555 54.840 -0.259 0.000 0.749 24 L CB -1.401 40.483 42.059 -0.291 0.000 0.901 24 L HN 0.071 nan 8.230 nan 0.000 0.433 25 H N -0.325 118.529 119.070 -0.360 0.000 2.321 25 H HA -0.114 4.442 4.556 0.000 0.000 0.300 25 H C 2.058 177.167 175.328 -0.365 0.000 1.087 25 H CA 1.531 57.376 56.048 -0.337 0.000 1.319 25 H CB 0.301 29.757 29.762 -0.509 0.000 1.379 25 H HN 0.213 nan 8.280 nan 0.000 0.501 26 R N 0.680 120.923 120.500 -0.429 0.000 2.081 26 R HA -0.037 4.303 4.340 0.000 0.000 0.235 26 R C 2.527 178.439 176.300 -0.646 0.000 1.131 26 R CA 0.999 56.861 56.100 -0.397 0.000 0.960 26 R CB -1.149 28.991 30.300 -0.267 0.000 0.856 26 R HN 0.418 nan 8.270 nan 0.000 0.436 27 A N 1.962 124.163 122.820 -1.032 0.000 1.865 27 A HA -0.176 4.144 4.320 0.000 0.000 0.217 27 A C 2.249 179.558 177.584 -0.458 0.000 1.191 27 A CA 1.883 53.280 52.037 -1.066 0.000 0.623 27 A CB -0.674 17.842 19.000 -0.806 0.000 0.826 27 A HN 0.319 nan 8.150 nan 0.000 0.444 28 L N -2.356 118.654 121.223 -0.356 0.000 2.201 28 L HA 0.078 4.418 4.340 0.000 0.000 0.212 28 L C 1.775 178.518 176.870 -0.212 0.000 1.105 28 L CA 2.367 57.071 54.840 -0.227 0.000 0.775 28 L CB -0.619 41.327 42.059 -0.188 0.000 0.913 28 L HN 0.019 nan 8.230 nan 0.000 0.440 29 K N 0.724 120.951 120.400 -0.288 0.000 2.504 29 K HA 0.009 4.329 4.320 0.000 0.000 0.195 29 K C 2.223 178.762 176.600 -0.102 0.000 1.036 29 K CA 1.011 57.172 56.287 -0.211 0.000 0.984 29 K CB -0.487 31.854 32.500 -0.264 0.000 0.788 29 K HN 0.740 nan 8.250 nan 0.000 0.488 30 S N -1.817 113.827 115.700 -0.093 0.000 2.461 30 S HA 0.060 4.530 4.470 0.000 0.000 0.228 30 S C 1.672 176.268 174.600 -0.007 0.000 1.005 30 S CA 0.774 58.969 58.200 -0.009 0.000 0.942 30 S CB -0.061 63.166 63.200 0.045 0.000 0.776 30 S HN 0.363 nan 8.310 nan 0.000 0.514 31 G N 0.712 109.493 108.800 -0.032 0.000 2.217 31 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 31 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 31 G C 0.005 174.901 174.900 -0.007 0.000 0.990 31 G CA 0.261 45.351 45.100 -0.018 0.000 0.627 31 G HN 0.537 nan 8.290 nan 0.000 0.522 32 L N 1.099 122.323 121.223 0.002 0.000 2.439 32 L HA 0.713 5.053 4.340 0.000 0.000 0.259 32 L C 1.230 178.104 176.870 0.006 0.000 1.129 32 L CA -0.453 54.397 54.840 0.015 0.000 0.803 32 L CB 1.094 43.177 42.059 0.040 0.000 1.161 32 L HN 0.319 nan 8.230 nan 0.000 0.462 33 A N 2.289 125.119 122.820 0.015 0.000 2.425 33 A HA 0.509 4.829 4.320 0.000 0.000 0.249 33 A C -0.314 177.284 177.584 0.024 0.000 1.084 33 A CA -0.233 51.813 52.037 0.014 0.000 0.781 33 A CB -0.058 18.953 19.000 0.019 0.000 1.019 33 A HN 0.569 nan 8.150 nan 0.000 0.490 34 I N 1.387 121.969 120.570 0.020 0.000 2.359 34 I HA 0.253 4.423 4.170 0.000 0.000 0.294 34 I C 0.118 176.272 176.117 0.062 0.000 0.987 34 I CA -0.027 61.295 61.300 0.037 0.000 1.225 34 I CB 1.884 39.892 38.000 0.015 0.000 1.366 34 I HN 0.518 nan 8.210 nan 0.000 0.466 35 T N 5.943 120.548 114.554 0.086 0.000 2.770 35 T HA 0.523 4.873 4.350 0.000 0.000 0.297 35 T C -0.058 174.731 174.700 0.148 0.000 0.997 35 T CA -0.451 61.707 62.100 0.098 0.000 0.949 35 T CB 0.913 69.832 68.868 0.084 0.000 0.941 35 T HN 0.652 nan 8.240 nan 0.000 0.457 36 A N 3.804 126.730 122.820 0.176 0.000 2.301 36 A HA 0.749 5.069 4.320 0.000 0.000 0.298 36 A C -0.350 177.412 177.584 0.297 0.000 1.185 36 A CA -0.489 51.727 52.037 0.299 0.000 0.830 36 A CB 0.504 19.696 19.000 0.320 0.000 1.112 36 A HN 0.663 nan 8.150 nan 0.000 0.508 37 V N 2.471 122.633 119.914 0.413 0.000 2.709 37 V HA 0.411 4.531 4.120 0.000 0.000 0.308 37 V C -1.273 175.114 176.094 0.488 0.000 1.062 37 V CA -0.504 62.016 62.300 0.367 0.000 0.901 37 V CB 1.701 33.692 31.823 0.280 0.000 1.003 37 V HN 0.829 nan 8.190 nan 0.000 0.425 38 Y N 3.863 124.316 120.300 0.255 0.000 2.350 38 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 38 Y C -0.470 175.543 175.900 0.188 0.000 0.961 38 Y CA -0.790 57.428 58.100 0.196 0.000 1.100 38 Y CB 1.688 40.151 38.460 0.005 0.000 1.179 38 Y HN 0.769 nan 8.280 nan 0.000 0.454 39 C N 8.166 127.170 119.300 -0.494 0.000 2.293 39 C HA 0.479 4.939 4.460 0.000 0.000 0.323 39 C C -1.025 173.788 174.990 -0.295 0.000 1.240 39 C CA -0.741 58.173 59.018 -0.174 0.000 1.497 39 C CB -1.393 26.366 27.740 0.032 0.000 2.171 39 C HN 0.848 nan 8.230 nan 0.000 0.465 40 Y N 3.923 124.252 120.300 0.047 0.000 2.605 40 Y HA 0.148 4.698 4.550 -0.000 0.000 0.336 40 Y C 1.029 177.094 175.900 0.276 0.000 1.111 40 Y CA 0.843 59.124 58.100 0.303 0.000 1.422 40 Y CB 0.179 38.909 38.460 0.450 0.000 1.193 40 Y HN 0.623 nan 8.280 nan 0.000 0.526 41 D N 7.195 127.848 120.400 0.422 0.000 2.339 41 D HA 0.089 4.729 4.640 0.000 0.000 0.241 41 D C -1.569 174.973 176.300 0.404 0.000 1.183 41 D CA -2.345 51.845 54.000 0.317 0.000 0.859 41 D CB 1.384 42.309 40.800 0.208 0.000 1.067 41 D HN 0.277 nan 8.370 nan 0.000 0.484 42 P HA -0.155 nan 4.420 nan 0.000 0.221 42 P C 1.017 178.448 177.300 0.219 0.000 1.145 42 P CA 0.770 64.075 63.100 0.340 0.000 0.795 42 P CB 0.429 32.302 31.700 0.289 0.000 0.775 43 R N -0.132 120.458 120.500 0.149 0.000 2.148 43 R HA -0.045 4.295 4.340 0.000 0.000 0.227 43 R C 2.494 178.797 176.300 0.004 0.000 1.103 43 R CA 1.033 57.172 56.100 0.066 0.000 0.983 43 R CB -0.476 29.852 30.300 0.047 0.000 0.874 43 R HN 0.367 nan 8.270 nan 0.000 0.451 44 Q N -0.755 119.038 119.800 -0.013 0.000 2.435 44 Q HA -0.022 4.318 4.340 0.000 0.000 0.207 44 Q C 0.242 175.904 176.000 -0.564 0.000 0.956 44 Q CA 0.748 56.404 55.803 -0.245 0.000 0.917 44 Q CB 0.369 28.941 28.738 -0.277 0.000 0.997 44 Q HN 0.301 nan 8.270 nan 0.000 0.497 45 F N -1.033 118.778 119.950 -0.232 0.000 2.668 45 F HA 0.360 4.888 4.527 0.000 0.000 0.301 45 F C 0.859 176.537 175.800 -0.203 0.000 1.106 45 F CA -0.511 57.261 58.000 -0.380 0.000 1.289 45 F CB 0.237 38.608 39.000 -1.049 0.000 1.006 45 F HN -0.026 nan 8.300 nan 0.000 0.535 46 A N -0.079 122.733 122.820 -0.013 0.000 3.763 46 A HA 0.577 4.898 4.320 0.000 0.000 0.173 46 A C 0.205 177.779 177.584 -0.015 0.000 1.783 46 A CA -0.116 51.926 52.037 0.009 0.000 1.617 46 A CB 0.185 19.190 19.000 0.010 0.000 1.579 46 A HN 0.257 nan 8.150 nan 0.000 0.614 47 Q N -0.776 119.007 119.800 -0.028 0.000 2.399 47 Q HA 0.505 4.845 4.340 0.000 0.000 0.276 47 Q C -0.647 175.321 176.000 -0.054 0.000 1.098 47 Q CA -0.612 55.168 55.803 -0.038 0.000 0.827 47 Q CB 1.774 30.472 28.738 -0.067 0.000 1.386 47 Q HN 0.784 nan 8.270 nan 0.000 0.443 48 T N -3.127 111.400 114.554 -0.046 0.000 2.770 48 T HA 0.051 4.401 4.350 0.000 0.000 0.281 48 T C 0.939 175.569 174.700 -0.117 0.000 0.981 48 T CA -0.091 61.986 62.100 -0.039 0.000 0.955 48 T CB 0.560 69.457 68.868 0.049 0.000 1.060 48 T HN 0.751 nan 8.240 nan 0.000 0.531 49 H N 0.332 119.291 119.070 -0.185 0.000 2.353 49 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 49 H C 2.011 177.131 175.328 -0.346 0.000 1.103 49 H CA 2.107 58.021 56.048 -0.223 0.000 1.293 49 H CB -0.099 29.552 29.762 -0.185 0.000 1.372 49 H HN 0.460 nan 8.280 nan 0.000 0.501 50 Q N -0.426 119.016 119.800 -0.597 0.000 2.482 50 Q HA 0.128 4.468 4.340 0.000 0.000 0.209 50 Q C 1.272 176.730 176.000 -0.904 0.000 0.961 50 Q CA 0.747 55.978 55.803 -0.952 0.000 0.945 50 Q CB 0.400 28.270 28.738 -1.446 0.000 1.012 50 Q HN 0.795 nan 8.270 nan 0.000 0.515 51 G N 0.160 108.599 108.800 -0.602 0.000 2.176 51 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 51 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 51 G C 0.051 174.861 174.900 -0.151 0.000 0.986 51 G CA -0.352 44.535 45.100 -0.355 0.000 0.643 51 G HN 0.337 nan 8.290 nan 0.000 0.522 52 F N 1.461 121.396 119.950 -0.025 0.000 2.444 52 F HA 0.538 5.065 4.527 0.000 0.000 0.331 52 F C 1.361 177.175 175.800 0.024 0.000 1.167 52 F CA -0.505 57.543 58.000 0.079 0.000 1.262 52 F CB 0.754 39.869 39.000 0.192 0.000 1.196 52 F HN 0.260 nan 8.300 nan 0.000 0.583 53 A N 2.480 125.446 122.820 0.244 0.000 2.524 53 A HA 0.046 4.366 4.320 0.000 0.000 0.250 53 A C 1.363 178.958 177.584 0.018 0.000 1.078 53 A CA -0.483 51.606 52.037 0.087 0.000 0.761 53 A CB 0.318 19.352 19.000 0.058 0.000 1.012 53 A HN 0.900 nan 8.150 nan 0.000 0.500 54 K N 1.674 122.046 120.400 -0.046 0.000 2.074 54 K HA -0.100 4.220 4.320 0.000 0.000 0.209 54 K C 0.293 176.771 176.600 -0.203 0.000 1.048 54 K CA 2.267 58.484 56.287 -0.116 0.000 0.926 54 K CB -0.023 32.389 32.500 -0.146 0.000 0.713 54 K HN 0.634 nan 8.250 nan 0.000 0.444 55 T N 0.761 115.165 114.554 -0.249 0.000 2.934 55 T HA 0.474 4.824 4.350 0.000 0.000 0.328 55 T C -0.098 174.518 174.700 -0.140 0.000 1.068 55 T CA -0.512 61.428 62.100 -0.267 0.000 1.018 55 T CB 1.379 69.932 68.868 -0.525 0.000 1.009 55 T HN 0.340 nan 8.240 nan 0.000 0.471 56 G N 3.735 112.462 108.800 -0.121 0.000 2.716 56 G HA2 0.257 4.217 3.960 0.000 0.000 0.251 56 G HA3 0.257 4.217 3.960 0.000 0.000 0.251 56 G C -0.888 173.981 174.900 -0.051 0.000 1.224 56 G CA -1.036 44.011 45.100 -0.088 0.000 0.891 56 G HN 0.374 nan 8.290 nan 0.000 0.561 57 P HA -0.128 nan 4.420 nan 0.000 0.217 57 P C 1.197 178.387 177.300 -0.184 0.000 1.150 57 P CA 1.546 64.522 63.100 -0.207 0.000 0.832 57 P CB 0.022 31.476 31.700 -0.411 0.000 0.787 58 W N 0.761 122.089 121.300 0.047 0.000 2.355 58 W HA 0.011 4.671 4.660 -0.000 0.000 0.309 58 W C 3.054 179.615 176.519 0.070 0.000 1.206 58 W CA 0.726 58.103 57.345 0.053 0.000 1.284 58 W CB -1.058 28.383 29.460 -0.031 0.000 1.145 58 W HN -0.104 nan 8.180 nan 0.000 0.502 59 R N 0.948 121.582 120.500 0.223 0.000 2.115 59 R HA -0.130 4.210 4.340 0.000 0.000 0.226 59 R C 2.451 178.912 176.300 0.268 0.000 1.100 59 R CA 1.668 57.873 56.100 0.174 0.000 0.980 59 R CB -0.407 29.933 30.300 0.066 0.000 0.875 59 R HN 0.194 nan 8.270 nan 0.000 0.445 60 S N 0.395 116.249 115.700 0.258 0.000 2.368 60 S HA -0.113 4.357 4.470 0.000 0.000 0.225 60 S C 1.632 176.565 174.600 0.555 0.000 1.030 60 S CA 1.191 59.658 58.200 0.446 0.000 0.999 60 S CB -0.397 63.051 63.200 0.413 0.000 0.844 60 S HN 0.373 nan 8.310 nan 0.000 0.459 61 N N 0.652 119.590 118.700 0.395 0.000 2.216 61 N HA 0.019 4.760 4.740 0.000 0.000 0.183 61 N C 1.428 177.077 175.510 0.232 0.000 1.017 61 N CA 1.190 54.419 53.050 0.299 0.000 0.861 61 N CB -0.524 38.098 38.487 0.226 0.000 0.986 61 N HN 0.519 nan 8.380 nan 0.000 0.428 62 F N 1.855 121.884 119.950 0.132 0.000 2.171 62 F HA -0.146 4.381 4.527 0.000 0.000 0.300 62 F C 2.192 178.019 175.800 0.044 0.000 1.090 62 F CA 0.723 58.755 58.000 0.053 0.000 1.293 62 F CB -0.216 38.768 39.000 -0.027 0.000 1.013 62 F HN -0.059 nan 8.300 nan 0.000 0.486 63 L N 0.627 122.019 121.223 0.283 0.000 1.994 63 L HA -0.217 4.123 4.340 0.000 0.000 0.208 63 L C 2.474 179.380 176.870 0.060 0.000 1.071 63 L CA 2.226 57.186 54.840 0.200 0.000 0.745 63 L CB -1.325 40.958 42.059 0.373 0.000 0.892 63 L HN 0.356 nan 8.230 nan 0.000 0.431 64 Q N -0.975 118.881 119.800 0.094 0.000 2.096 64 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 64 Q C 2.215 178.109 176.000 -0.176 0.000 0.982 64 Q CA 2.175 57.895 55.803 -0.139 0.000 0.850 64 Q CB -0.130 28.192 28.738 -0.693 0.000 0.901 64 Q HN 0.691 nan 8.270 nan 0.000 0.422 65 Q N -0.594 119.104 119.800 -0.171 0.000 2.124 65 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 65 Q C 2.221 178.090 176.000 -0.220 0.000 0.977 65 Q CA 1.639 57.331 55.803 -0.186 0.000 0.850 65 Q CB 0.078 28.705 28.738 -0.186 0.000 0.901 65 Q HN 0.268 nan 8.270 nan 0.000 0.429 66 S N 0.004 115.532 115.700 -0.286 0.000 2.368 66 S HA -0.093 4.377 4.470 0.000 0.000 0.224 66 S C 2.076 176.533 174.600 -0.239 0.000 1.029 66 S CA 0.951 58.995 58.200 -0.261 0.000 0.988 66 S CB -0.084 62.960 63.200 -0.260 0.000 0.838 66 S HN 0.144 nan 8.310 nan 0.000 0.462 67 V N 2.003 121.746 119.914 -0.285 0.000 2.427 67 V HA -0.187 3.933 4.120 0.000 0.000 0.248 67 V C 2.402 178.363 176.094 -0.220 0.000 1.051 67 V CA 1.545 63.628 62.300 -0.361 0.000 1.048 67 V CB -0.684 30.863 31.823 -0.461 0.000 0.666 67 V HN 0.495 nan 8.190 nan 0.000 0.456 68 Q N -0.135 119.568 119.800 -0.162 0.000 2.119 68 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 68 Q C 2.294 178.225 176.000 -0.114 0.000 0.972 68 Q CA 1.587 57.319 55.803 -0.118 0.000 0.847 68 Q CB -0.364 28.308 28.738 -0.110 0.000 0.903 68 Q HN 0.713 nan 8.270 nan 0.000 0.433 69 N N 0.780 119.406 118.700 -0.123 0.000 2.120 69 N HA -0.173 4.567 4.740 0.000 0.000 0.188 69 N C 1.925 177.365 175.510 -0.116 0.000 1.024 69 N CA 0.673 53.663 53.050 -0.100 0.000 0.852 69 N CB 0.080 38.516 38.487 -0.085 0.000 1.003 69 N HN 0.148 nan 8.380 nan 0.000 0.424 70 L N 1.561 122.684 121.223 -0.167 0.000 2.046 70 L HA -0.033 4.307 4.340 0.000 0.000 0.208 70 L C 2.397 179.149 176.870 -0.197 0.000 1.077 70 L CA 1.822 56.528 54.840 -0.223 0.000 0.747 70 L CB -0.935 40.905 42.059 -0.365 0.000 0.896 70 L HN 0.185 nan 8.230 nan 0.000 0.432 71 A N -0.848 121.875 122.820 -0.161 0.000 1.902 71 A HA -0.227 4.093 4.320 0.000 0.000 0.217 71 A C 2.179 179.716 177.584 -0.079 0.000 1.181 71 A CA 1.814 53.786 52.037 -0.108 0.000 0.623 71 A CB -0.624 18.333 19.000 -0.072 0.000 0.818 71 A HN 0.611 nan 8.150 nan 0.000 0.443 72 E N -0.149 120.006 120.200 -0.075 0.000 2.051 72 E HA -0.128 4.222 4.350 0.000 0.000 0.192 72 E C 2.354 178.923 176.600 -0.051 0.000 0.991 72 E CA 1.400 57.767 56.400 -0.055 0.000 0.799 72 E CB -0.163 29.507 29.700 -0.051 0.000 0.748 72 E HN 0.596 nan 8.360 nan 0.000 0.449 73 S N 0.995 116.658 115.700 -0.063 0.000 2.368 73 S HA -0.120 4.350 4.470 0.000 0.000 0.225 73 S C 2.040 176.612 174.600 -0.046 0.000 1.030 73 S CA 0.792 58.961 58.200 -0.051 0.000 0.999 73 S CB -0.178 62.988 63.200 -0.057 0.000 0.844 73 S HN 0.180 nan 8.310 nan 0.000 0.459 74 L N 1.193 122.377 121.223 -0.065 0.000 2.093 74 L HA -0.149 4.191 4.340 0.000 0.000 0.208 74 L C 2.842 179.696 176.870 -0.027 0.000 1.085 74 L CA 1.286 56.098 54.840 -0.047 0.000 0.755 74 L CB -0.456 41.565 42.059 -0.064 0.000 0.904 74 L HN 0.396 nan 8.230 nan 0.000 0.435 75 Q N 0.607 120.389 119.800 -0.030 0.000 2.124 75 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 75 Q C 2.222 178.213 176.000 -0.016 0.000 0.977 75 Q CA 1.691 57.483 55.803 -0.019 0.000 0.850 75 Q CB 0.032 28.757 28.738 -0.021 0.000 0.901 75 Q HN 0.309 nan 8.270 nan 0.000 0.429 76 K N 0.146 120.535 120.400 -0.019 0.000 2.209 76 K HA -0.104 4.216 4.320 0.000 0.000 0.204 76 K C 1.565 178.159 176.600 -0.010 0.000 1.048 76 K CA 1.365 57.643 56.287 -0.014 0.000 0.940 76 K CB 0.102 32.593 32.500 -0.016 0.000 0.729 76 K HN 0.311 nan 8.250 nan 0.000 0.451 77 V N -3.292 116.616 119.914 -0.009 0.000 3.633 77 V HA 0.368 4.488 4.120 0.000 0.000 0.283 77 V C 0.845 176.937 176.094 -0.004 0.000 1.305 77 V CA 0.399 62.697 62.300 -0.005 0.000 1.153 77 V CB -0.101 31.721 31.823 -0.001 0.000 0.950 77 V HN 0.378 nan 8.190 nan 0.000 0.432 78 G N 0.183 108.980 108.800 -0.005 0.000 2.159 78 G HA2 -0.270 3.690 3.960 0.000 0.000 0.227 78 G HA3 -0.270 3.690 3.960 0.000 0.000 0.227 78 G C 0.236 175.136 174.900 0.001 0.000 0.986 78 G CA 0.424 45.522 45.100 -0.002 0.000 0.651 78 G HN 0.689 nan 8.290 nan 0.000 0.523 79 N N 0.471 119.171 118.700 0.001 0.000 3.178 79 N HA 0.717 5.457 4.740 0.000 0.000 0.352 79 N C -0.337 175.176 175.510 0.006 0.000 1.423 79 N CA 0.376 53.431 53.050 0.008 0.000 0.698 79 N CB 1.205 39.699 38.487 0.013 0.000 1.400 79 N HN 0.604 nan 8.380 nan 0.000 0.586 80 K N -0.199 120.209 120.400 0.013 0.000 2.660 80 K HA 0.293 4.613 4.320 0.000 0.000 0.285 80 K C -2.023 174.588 176.600 0.017 0.000 0.997 80 K CA -0.774 55.517 56.287 0.007 0.000 0.861 80 K CB 0.570 33.078 32.500 0.013 0.000 1.469 80 K HN 0.241 nan 8.250 nan 0.000 0.395 81 L N 2.494 123.716 121.223 -0.002 0.000 2.257 81 L HA 0.373 4.713 4.340 0.000 0.000 0.290 81 L C -1.129 175.777 176.870 0.061 0.000 1.044 81 L CA -0.768 54.079 54.840 0.011 0.000 0.810 81 L CB 0.992 43.010 42.059 -0.068 0.000 1.193 81 L HN 0.573 nan 8.230 nan 0.000 0.425 82 L N 6.897 128.183 121.223 0.104 0.000 2.281 82 L HA 0.373 4.713 4.340 0.000 0.000 0.285 82 L C -0.203 176.765 176.870 0.163 0.000 1.074 82 L CA -0.159 54.750 54.840 0.115 0.000 0.817 82 L CB 1.047 43.173 42.059 0.112 0.000 1.168 82 L HN 0.333 nan 8.230 nan 0.000 0.434 83 V N 3.507 123.522 119.914 0.168 0.000 2.459 83 V HA 0.687 4.807 4.120 0.000 0.000 0.295 83 V C 0.349 176.585 176.094 0.237 0.000 1.029 83 V CA -0.271 62.183 62.300 0.257 0.000 0.874 83 V CB 1.933 33.926 31.823 0.285 0.000 0.985 83 V HN 0.942 nan 8.190 nan 0.000 0.438 84 T N 2.837 117.557 114.554 0.277 0.000 2.681 84 T HA 0.621 4.971 4.350 0.000 0.000 0.296 84 T C -0.928 173.941 174.700 0.283 0.000 1.157 84 T CA -0.224 62.004 62.100 0.214 0.000 1.025 84 T CB 2.269 71.215 68.868 0.130 0.000 1.441 84 T HN 0.653 nan 8.240 nan 0.000 0.504 85 T N 0.711 115.381 114.554 0.193 0.000 2.886 85 T HA 0.793 5.143 4.350 0.000 0.000 0.292 85 T C -0.144 174.641 174.700 0.142 0.000 1.012 85 T CA 0.091 62.319 62.100 0.215 0.000 0.982 85 T CB 1.269 70.216 68.868 0.131 0.000 1.018 85 T HN 1.232 nan 8.240 nan 0.000 0.451 86 G N 1.302 110.199 108.800 0.162 0.000 2.350 86 G HA2 0.247 4.207 3.960 0.000 0.000 0.282 86 G HA3 0.247 4.207 3.960 0.000 0.000 0.282 86 G C -1.939 173.017 174.900 0.094 0.000 1.314 86 G CA -1.174 43.990 45.100 0.106 0.000 0.915 86 G HN 0.767 nan 8.290 nan 0.000 0.499 87 L N 1.531 122.783 121.223 0.049 0.000 2.325 87 L HA 0.266 4.606 4.340 0.000 0.000 0.284 87 L C -1.398 175.458 176.870 -0.024 0.000 1.089 87 L CA -1.545 53.311 54.840 0.027 0.000 0.836 87 L CB 1.477 43.540 42.059 0.007 0.000 1.184 87 L HN 0.311 nan 8.230 nan 0.000 0.444 88 P HA -0.244 nan 4.420 nan 0.000 0.216 88 P C 1.317 178.433 177.300 -0.306 0.000 1.154 88 P CA 1.194 64.196 63.100 -0.163 0.000 0.865 88 P CB 0.104 31.775 31.700 -0.047 0.000 0.789 89 E N -0.136 119.927 120.200 -0.229 0.000 2.333 89 E HA -0.223 4.127 4.350 0.000 0.000 0.198 89 E C 1.602 178.094 176.600 -0.180 0.000 1.007 89 E CA 1.266 57.526 56.400 -0.234 0.000 0.845 89 E CB -0.645 28.966 29.700 -0.148 0.000 0.766 89 E HN 0.433 nan 8.360 nan 0.000 0.507 90 Q N 0.227 119.946 119.800 -0.136 0.000 2.387 90 Q HA 0.060 4.400 4.340 0.000 0.000 0.208 90 Q C 2.466 178.401 176.000 -0.107 0.000 0.935 90 Q CA 0.677 56.420 55.803 -0.100 0.000 0.891 90 Q CB 0.481 29.183 28.738 -0.060 0.000 1.007 90 Q HN 0.124 nan 8.270 nan 0.000 0.548 91 V N 1.615 121.465 119.914 -0.106 0.000 2.307 91 V HA -0.244 3.877 4.120 0.000 0.000 0.245 91 V C 2.221 178.238 176.094 -0.128 0.000 1.045 91 V CA 1.290 63.536 62.300 -0.089 0.000 1.024 91 V CB -0.464 31.328 31.823 -0.051 0.000 0.651 91 V HN 0.336 nan 8.190 nan 0.000 0.449 92 I N 0.809 121.242 120.570 -0.228 0.000 2.127 92 I HA -0.126 4.044 4.170 0.000 0.000 0.241 92 I C 0.285 176.285 176.117 -0.196 0.000 1.075 92 I CA 1.782 62.920 61.300 -0.270 0.000 1.334 92 I CB -2.855 34.810 38.000 -0.559 0.000 1.040 92 I HN 0.349 nan 8.210 nan 0.000 0.405 93 P HA -0.192 nan 4.420 nan 0.000 0.218 93 P C 1.756 178.995 177.300 -0.101 0.000 1.149 93 P CA 1.446 64.457 63.100 -0.148 0.000 0.817 93 P CB -0.064 31.546 31.700 -0.151 0.000 0.785 94 Q N -0.101 119.643 119.800 -0.093 0.000 2.046 94 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 94 Q C 2.331 178.299 176.000 -0.054 0.000 0.975 94 Q CA 1.266 57.029 55.803 -0.066 0.000 0.836 94 Q CB -0.456 28.248 28.738 -0.057 0.000 0.896 94 Q HN 0.170 nan 8.270 nan 0.000 0.428 95 I N 0.505 121.044 120.570 -0.052 0.000 2.179 95 I HA -0.278 3.892 4.170 0.000 0.000 0.242 95 I C 2.426 178.526 176.117 -0.028 0.000 1.088 95 I CA 0.959 62.241 61.300 -0.030 0.000 1.357 95 I CB -0.443 37.548 38.000 -0.015 0.000 1.051 95 I HN 0.274 nan 8.210 nan 0.000 0.409 96 A N 0.509 123.303 122.820 -0.043 0.000 1.940 96 A HA -0.262 4.058 4.320 0.000 0.000 0.219 96 A C 2.381 179.945 177.584 -0.033 0.000 1.176 96 A CA 1.721 53.738 52.037 -0.034 0.000 0.631 96 A CB -0.461 18.506 19.000 -0.055 0.000 0.814 96 A HN 0.227 nan 8.150 nan 0.000 0.446 97 K N -0.130 120.242 120.400 -0.046 0.000 2.057 97 K HA -0.114 4.206 4.320 0.000 0.000 0.206 97 K C 2.072 178.639 176.600 -0.055 0.000 1.050 97 K CA 1.834 58.091 56.287 -0.050 0.000 0.935 97 K CB -0.375 32.091 32.500 -0.057 0.000 0.715 97 K HN 0.683 nan 8.250 nan 0.000 0.439 98 Q N 0.189 119.959 119.800 -0.050 0.000 2.167 98 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 98 Q C 1.905 177.884 176.000 -0.035 0.000 0.970 98 Q CA 1.400 57.172 55.803 -0.052 0.000 0.855 98 Q CB -0.012 28.703 28.738 -0.038 0.000 0.911 98 Q HN 0.501 nan 8.270 nan 0.000 0.438 99 I N -3.044 117.516 120.570 -0.016 0.000 3.883 99 I HA 0.231 4.401 4.170 0.000 0.000 0.326 99 I C -0.034 176.089 176.117 0.008 0.000 1.283 99 I CA -0.221 61.080 61.300 0.002 0.000 1.161 99 I CB 0.132 38.142 38.000 0.017 0.000 1.012 99 I HN 0.024 nan 8.210 nan 0.000 0.421 100 N N 2.387 121.085 118.700 -0.003 0.000 2.727 100 N HA -0.205 4.535 4.740 0.000 0.000 0.251 100 N C -0.060 175.462 175.510 0.019 0.000 1.040 100 N CA 0.722 53.777 53.050 0.008 0.000 0.712 100 N CB -1.053 37.450 38.487 0.026 0.000 0.912 100 N HN 0.706 nan 8.380 nan 0.000 0.545 101 A N 0.826 123.655 122.820 0.015 0.000 2.450 101 A HA 0.291 4.611 4.320 0.000 0.000 0.255 101 A C 1.317 178.914 177.584 0.022 0.000 1.096 101 A CA -0.021 52.034 52.037 0.030 0.000 0.778 101 A CB 0.487 19.504 19.000 0.029 0.000 1.031 101 A HN 0.336 nan 8.150 nan 0.000 0.494 102 K N 0.779 121.201 120.400 0.037 0.000 2.284 102 K HA 0.103 4.423 4.320 0.000 0.000 0.198 102 K C -0.073 176.526 176.600 -0.000 0.000 1.048 102 K CA 1.080 57.382 56.287 0.024 0.000 0.987 102 K CB 0.289 32.813 32.500 0.040 0.000 0.800 102 K HN 0.735 nan 8.250 nan 0.000 0.486 103 T N 0.741 115.299 114.554 0.007 0.000 2.982 103 T HA 0.437 4.787 4.350 0.000 0.000 0.321 103 T C -1.074 173.578 174.700 -0.080 0.000 1.229 103 T CA -0.626 61.412 62.100 -0.103 0.000 1.044 103 T CB 1.954 70.680 68.868 -0.237 0.000 1.184 103 T HN -0.233 nan 8.240 nan 0.000 0.477 104 I N 2.837 123.331 120.570 -0.126 0.000 2.362 104 I HA 0.447 4.617 4.170 0.000 0.000 0.289 104 I C -1.046 175.100 176.117 0.049 0.000 0.994 104 I CA -0.761 60.558 61.300 0.031 0.000 1.158 104 I CB 0.700 38.707 38.000 0.011 0.000 1.315 104 I HN 0.552 nan 8.210 nan 0.000 0.451 105 Y N 7.337 127.779 120.300 0.237 0.000 2.360 105 Y HA 0.640 5.190 4.550 0.000 0.000 0.337 105 Y C -0.279 175.806 175.900 0.309 0.000 1.039 105 Y CA -0.571 57.679 58.100 0.251 0.000 1.109 105 Y CB 1.154 39.663 38.460 0.082 0.000 1.201 105 Y HN 0.534 nan 8.280 nan 0.000 0.458 106 Y N -1.864 118.556 120.300 0.199 0.000 2.713 106 Y HA 0.589 5.139 4.550 0.000 0.000 0.335 106 Y C -1.808 174.057 175.900 -0.059 0.000 1.222 106 Y CA -1.914 56.217 58.100 0.052 0.000 1.061 106 Y CB 0.881 39.482 38.460 0.236 0.000 1.314 106 Y HN 0.573 nan 8.280 nan 0.000 0.453 107 H N 1.287 120.291 119.070 -0.110 0.000 2.473 107 H HA 0.561 5.117 4.556 -0.000 0.000 0.327 107 H C -0.401 174.807 175.328 -0.199 0.000 1.105 107 H CA -0.780 55.138 56.048 -0.217 0.000 1.280 107 H CB 1.086 30.745 29.762 -0.170 0.000 1.450 107 H HN 0.392 nan 8.280 nan 0.000 0.492 108 R N 2.443 122.774 120.500 -0.281 0.000 2.441 108 R HA 0.170 4.511 4.340 0.000 0.000 0.284 108 R C -0.074 176.163 176.300 -0.105 0.000 1.070 108 R CA -0.478 55.398 56.100 -0.374 0.000 1.047 108 R CB 0.955 30.524 30.300 -1.218 0.000 1.016 108 R HN 0.662 nan 8.270 nan 0.000 0.477 109 E N 0.981 121.215 120.200 0.055 0.000 2.281 109 E HA 0.204 4.554 4.350 0.000 0.000 0.257 109 E C 0.526 177.305 176.600 0.298 0.000 0.971 109 E CA -0.450 56.062 56.400 0.186 0.000 0.839 109 E CB 1.907 31.687 29.700 0.133 0.000 1.238 109 E HN 0.405 nan 8.360 nan 0.000 0.412 110 V N -3.076 117.008 119.914 0.283 0.000 3.502 110 V HA 0.197 4.317 4.120 0.000 0.000 0.288 110 V C 0.546 176.764 176.094 0.207 0.000 1.461 110 V CA 0.092 62.561 62.300 0.282 0.000 1.029 110 V CB 0.396 32.373 31.823 0.257 0.000 0.843 110 V HN 0.578 nan 8.190 nan 0.000 0.438 111 T N -2.540 112.127 114.554 0.188 0.000 2.907 111 T HA 0.312 4.662 4.350 0.000 0.000 0.284 111 T C 0.892 175.678 174.700 0.142 0.000 1.004 111 T CA 0.160 62.381 62.100 0.201 0.000 1.063 111 T CB 2.143 71.154 68.868 0.237 0.000 0.992 111 T HN 0.231 nan 8.240 nan 0.000 0.483 112 Q N 1.469 121.350 119.800 0.135 0.000 2.045 112 Q HA -0.330 4.010 4.340 0.000 0.000 0.215 112 Q C 1.708 177.710 176.000 0.004 0.000 1.026 112 Q CA 2.719 58.551 55.803 0.048 0.000 0.885 112 Q CB -0.477 28.253 28.738 -0.014 0.000 0.984 112 Q HN 0.927 nan 8.270 nan 0.000 0.414 113 E N -0.219 119.947 120.200 -0.055 0.000 2.058 113 E HA -0.219 4.131 4.350 0.000 0.000 0.194 113 E C 2.044 178.662 176.600 0.029 0.000 0.997 113 E CA 1.587 57.965 56.400 -0.037 0.000 0.801 113 E CB -0.096 29.559 29.700 -0.075 0.000 0.746 113 E HN 0.423 nan 8.360 nan 0.000 0.450 114 E N 0.651 120.885 120.200 0.057 0.000 2.072 114 E HA -0.139 4.211 4.350 0.000 0.000 0.191 114 E C 1.938 178.609 176.600 0.118 0.000 0.985 114 E CA 0.462 56.920 56.400 0.097 0.000 0.801 114 E CB -0.124 29.637 29.700 0.101 0.000 0.750 114 E HN 0.078 nan 8.360 nan 0.000 0.452 115 L N 1.276 122.564 121.223 0.109 0.000 2.046 115 L HA -0.184 4.156 4.340 0.000 0.000 0.208 115 L C 1.360 178.281 176.870 0.085 0.000 1.077 115 L CA 1.856 56.764 54.840 0.113 0.000 0.747 115 L CB -0.930 41.198 42.059 0.115 0.000 0.896 115 L HN 0.152 nan 8.230 nan 0.000 0.432 116 D N -0.796 119.641 120.400 0.061 0.000 2.123 116 D HA -0.156 4.484 4.640 0.000 0.000 0.196 116 D C 2.325 178.646 176.300 0.035 0.000 0.992 116 D CA 1.083 55.105 54.000 0.036 0.000 0.833 116 D CB -0.003 40.807 40.800 0.017 0.000 0.954 116 D HN 0.167 nan 8.370 nan 0.000 0.455 117 V N 1.823 121.775 119.914 0.064 0.000 2.295 117 V HA -0.239 3.881 4.120 0.000 0.000 0.246 117 V C 2.488 178.610 176.094 0.047 0.000 1.049 117 V CA 2.162 64.504 62.300 0.070 0.000 1.024 117 V CB -0.656 31.265 31.823 0.162 0.000 0.648 117 V HN 0.375 nan 8.190 nan 0.000 0.447 118 E N -0.181 120.095 120.200 0.126 0.000 2.152 118 E HA -0.208 4.143 4.350 0.000 0.000 0.192 118 E C 2.265 178.843 176.600 -0.036 0.000 0.983 118 E CA 0.739 57.179 56.400 0.066 0.000 0.818 118 E CB -0.261 29.562 29.700 0.205 0.000 0.758 118 E HN 0.361 nan 8.360 nan 0.000 0.467 119 R N 1.121 121.625 120.500 0.008 0.000 2.075 119 R HA -0.000 4.340 4.340 0.000 0.000 0.232 119 R C 1.757 178.029 176.300 -0.046 0.000 1.126 119 R CA 1.467 57.563 56.100 -0.007 0.000 0.963 119 R CB -1.015 29.296 30.300 0.018 0.000 0.858 119 R HN 0.397 nan 8.270 nan 0.000 0.435 120 N N 0.698 119.365 118.700 -0.054 0.000 2.244 120 N HA -0.075 4.665 4.740 0.000 0.000 0.183 120 N C 1.843 177.279 175.510 -0.124 0.000 1.016 120 N CA 0.429 53.436 53.050 -0.073 0.000 0.866 120 N CB -0.019 38.432 38.487 -0.060 0.000 0.980 120 N HN 0.063 nan 8.380 nan 0.000 0.430 121 L N 0.692 121.803 121.223 -0.187 0.000 2.017 121 L HA -0.135 4.205 4.340 0.000 0.000 0.208 121 L C 1.900 178.620 176.870 -0.250 0.000 1.073 121 L CA 1.049 55.712 54.840 -0.295 0.000 0.745 121 L CB -0.154 41.592 42.059 -0.522 0.000 0.894 121 L HN 0.004 nan 8.230 nan 0.000 0.432 122 V N 0.165 119.950 119.914 -0.214 0.000 2.407 122 V HA -0.314 3.806 4.120 0.000 0.000 0.248 122 V C 2.545 178.578 176.094 -0.102 0.000 1.055 122 V CA 2.106 64.316 62.300 -0.150 0.000 1.049 122 V CB -0.675 31.093 31.823 -0.091 0.000 0.662 122 V HN 0.491 nan 8.190 nan 0.000 0.455 123 K N -0.376 119.971 120.400 -0.087 0.000 2.057 123 K HA -0.234 4.086 4.320 0.000 0.000 0.207 123 K C 2.273 178.830 176.600 -0.072 0.000 1.049 123 K CA 1.496 57.744 56.287 -0.064 0.000 0.931 123 K CB -0.079 32.389 32.500 -0.053 0.000 0.714 123 K HN 0.370 nan 8.250 nan 0.000 0.440 124 Q N 0.623 120.367 119.800 -0.093 0.000 2.119 124 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 124 Q C 2.259 178.205 176.000 -0.091 0.000 0.972 124 Q CA 1.082 56.830 55.803 -0.091 0.000 0.847 124 Q CB -0.153 28.518 28.738 -0.110 0.000 0.903 124 Q HN 0.403 nan 8.270 nan 0.000 0.433 125 L N 0.084 121.242 121.223 -0.108 0.000 2.056 125 L HA -0.157 4.183 4.340 0.000 0.000 0.207 125 L C 2.366 179.195 176.870 -0.068 0.000 1.078 125 L CA 1.355 56.137 54.840 -0.096 0.000 0.749 125 L CB -0.764 41.226 42.059 -0.115 0.000 0.901 125 L HN 0.170 nan 8.230 nan 0.000 0.433 126 T N 0.297 114.813 114.554 -0.062 0.000 2.746 126 T HA -0.151 4.199 4.350 0.000 0.000 0.267 126 T C 1.930 176.607 174.700 -0.038 0.000 1.039 126 T CA 1.309 63.382 62.100 -0.045 0.000 1.142 126 T CB -0.217 68.628 68.868 -0.039 0.000 0.866 126 T HN 0.198 nan 8.240 nan 0.000 0.444 127 I N 0.736 121.281 120.570 -0.042 0.000 2.264 127 I HA -0.136 4.035 4.170 0.000 0.000 0.248 127 I C 1.867 177.964 176.117 -0.033 0.000 1.111 127 I CA 1.297 62.576 61.300 -0.035 0.000 1.382 127 I CB -0.326 37.651 38.000 -0.039 0.000 1.060 127 I HN 0.220 nan 8.210 nan 0.000 0.418 128 L N 0.317 121.516 121.223 -0.040 0.000 2.599 128 L HA 0.152 4.492 4.340 0.000 0.000 0.230 128 L C 1.494 178.347 176.870 -0.029 0.000 1.141 128 L CA 0.496 55.315 54.840 -0.036 0.000 0.877 128 L CB -0.419 41.613 42.059 -0.045 0.000 1.009 128 L HN 0.485 nan 8.230 nan 0.000 0.447 129 G N 1.012 109.795 108.800 -0.029 0.000 2.147 129 G HA2 -0.279 3.682 3.960 0.000 0.000 0.244 129 G HA3 -0.279 3.682 3.960 0.000 0.000 0.244 129 G C 0.137 175.022 174.900 -0.025 0.000 1.005 129 G CA -0.066 45.021 45.100 -0.023 0.000 0.713 129 G HN 0.311 nan 8.290 nan 0.000 0.515 130 I N 0.301 120.850 120.570 -0.036 0.000 2.437 130 I HA 0.374 4.544 4.170 0.000 0.000 0.298 130 I C 0.692 176.779 176.117 -0.050 0.000 0.984 130 I CA -0.775 60.501 61.300 -0.040 0.000 1.214 130 I CB 1.622 39.594 38.000 -0.047 0.000 1.365 130 I HN 0.202 nan 8.210 nan 0.000 0.469 131 E N 4.161 124.329 120.200 -0.053 0.000 2.349 131 E HA 0.603 4.953 4.350 0.000 0.000 0.265 131 E C -1.065 175.480 176.600 -0.091 0.000 1.064 131 E CA -0.568 55.791 56.400 -0.069 0.000 0.886 131 E CB 1.349 31.005 29.700 -0.074 0.000 1.036 131 E HN 0.711 nan 8.360 nan 0.000 0.413 132 A N 3.979 126.754 122.820 -0.076 0.000 2.374 132 A HA 0.481 4.801 4.320 0.000 0.000 0.305 132 A C -1.191 176.372 177.584 -0.036 0.000 1.053 132 A CA -0.761 51.263 52.037 -0.022 0.000 0.726 132 A CB 1.202 20.220 19.000 0.030 0.000 1.229 132 A HN 0.571 nan 8.150 nan 0.000 0.431 133 K N 1.771 122.123 120.400 -0.079 0.000 2.535 133 K HA 0.510 4.830 4.320 0.000 0.000 0.253 133 K C -0.080 176.216 176.600 -0.508 0.000 0.953 133 K CA -0.366 55.752 56.287 -0.282 0.000 0.863 133 K CB 2.200 34.519 32.500 -0.303 0.000 1.111 133 K HN 0.832 nan 8.250 nan 0.000 0.431 134 G N 2.176 110.477 108.800 -0.831 0.000 2.371 134 G HA2 0.514 4.474 3.960 0.000 0.000 0.326 134 G HA3 0.514 4.474 3.960 0.000 0.000 0.326 134 G C -1.222 172.992 174.900 -1.144 0.000 1.127 134 G CA -0.248 44.049 45.100 -1.338 0.000 0.885 134 G HN 0.401 nan 8.290 nan 0.000 0.477 135 Y N -0.812 119.076 120.300 -0.687 0.000 2.536 135 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 135 Y C -0.745 174.953 175.900 -0.336 0.000 1.000 135 Y CA -0.920 56.944 58.100 -0.393 0.000 1.051 135 Y CB 2.179 40.478 38.460 -0.268 0.000 1.259 135 Y HN 0.574 nan 8.280 nan 0.000 0.468 136 W N 0.925 122.337 121.300 0.188 0.000 2.308 136 W HA 0.544 5.204 4.660 -0.000 0.000 0.311 136 W C 0.545 177.134 176.519 0.117 0.000 1.088 136 W CA -0.470 56.908 57.345 0.054 0.000 1.309 136 W CB 1.342 30.668 29.460 -0.222 0.000 1.229 136 W HN 0.789 nan 8.180 nan 0.000 0.427 137 G N 0.377 109.397 108.800 0.367 0.000 4.213 137 G HA2 -0.018 3.942 3.960 0.000 0.000 0.274 137 G HA3 -0.018 3.942 3.960 0.000 0.000 0.274 137 G C 0.805 175.710 174.900 0.009 0.000 1.033 137 G CA -0.094 45.134 45.100 0.213 0.000 0.822 137 G HN 0.377 nan 8.290 nan 0.000 0.432 138 S N 0.475 116.200 115.700 0.041 0.000 2.425 138 S HA 0.042 4.512 4.470 0.000 0.000 0.225 138 S C 1.553 176.171 174.600 0.030 0.000 1.024 138 S CA 0.983 59.183 58.200 0.001 0.000 0.951 138 S CB 0.102 63.324 63.200 0.036 0.000 0.796 138 S HN 0.618 nan 8.310 nan 0.000 0.498 139 T N 0.270 114.849 114.554 0.042 0.000 2.922 139 T HA 0.502 4.852 4.350 0.000 0.000 0.285 139 T C 0.947 175.704 174.700 0.094 0.000 1.005 139 T CA -0.712 61.402 62.100 0.023 0.000 1.061 139 T CB 1.228 70.059 68.868 -0.062 0.000 1.007 139 T HN -0.038 nan 8.240 nan 0.000 0.502 140 L N 1.220 122.508 121.223 0.107 0.000 2.017 140 L HA 0.185 4.525 4.340 0.000 0.000 0.208 140 L C 0.882 177.801 176.870 0.080 0.000 1.073 140 L CA 1.277 56.175 54.840 0.096 0.000 0.745 140 L CB -0.459 41.664 42.059 0.106 0.000 0.894 140 L HN 0.829 nan 8.230 nan 0.000 0.432 141 C N 1.027 120.420 119.300 0.154 0.000 2.369 141 C HA 0.302 4.762 4.460 0.000 0.000 0.358 141 C C 0.317 175.458 174.990 0.251 0.000 1.274 141 C CA -1.044 58.076 59.018 0.170 0.000 1.935 141 C CB -0.477 27.390 27.740 0.210 0.000 2.431 141 C HN 0.333 nan 8.230 nan 0.000 0.545 142 H N 3.945 123.081 119.070 0.110 0.000 2.683 142 H HA 0.123 4.679 4.556 0.000 0.000 0.339 142 H C -1.670 173.683 175.328 0.043 0.000 1.081 142 H CA -1.129 54.993 56.048 0.123 0.000 1.432 142 H CB 1.389 31.213 29.762 0.104 0.000 1.462 142 H HN 0.413 nan 8.280 nan 0.000 0.557 143 P HA -0.175 nan 4.420 nan 0.000 0.217 143 P C 0.856 178.120 177.300 -0.060 0.000 1.151 143 P CA 1.594 64.561 63.100 -0.222 0.000 0.849 143 P CB 0.277 31.623 31.700 -0.590 0.000 0.787 144 E N -1.102 119.260 120.200 0.271 0.000 2.347 144 E HA -0.114 4.236 4.350 0.000 0.000 0.196 144 E C 0.707 177.314 176.600 0.012 0.000 1.008 144 E CA 0.701 57.180 56.400 0.131 0.000 0.852 144 E CB -0.348 29.441 29.700 0.148 0.000 0.783 144 E HN 0.354 nan 8.360 nan 0.000 0.505 145 D N 0.214 120.626 120.400 0.021 0.000 2.339 145 D HA 0.067 4.708 4.640 0.000 0.000 0.217 145 D C 0.478 176.669 176.300 -0.181 0.000 1.050 145 D CA 0.172 54.130 54.000 -0.069 0.000 0.856 145 D CB 0.233 41.013 40.800 -0.033 0.000 0.922 145 D HN 0.094 nan 8.370 nan 0.000 0.518 146 L N 2.110 123.174 121.223 -0.265 0.000 2.461 146 L HA 0.111 4.451 4.340 0.000 0.000 0.272 146 L C -1.010 175.501 176.870 -0.598 0.000 1.197 146 L CA -1.027 53.490 54.840 -0.539 0.000 0.836 146 L CB 0.414 42.071 42.059 -0.671 0.000 1.105 146 L HN -0.135 nan 8.230 nan 0.000 0.477 147 P HA 0.037 nan 4.420 nan 0.000 0.255 147 P C -0.809 176.256 177.300 -0.392 0.000 1.301 147 P CA 0.468 63.246 63.100 -0.536 0.000 0.817 147 P CB -0.080 31.364 31.700 -0.428 0.000 1.259 148 F N -3.853 116.037 119.950 -0.099 0.000 2.713 148 F HA 0.552 5.079 4.527 0.000 0.000 0.311 148 F C -0.397 175.330 175.800 -0.121 0.000 1.141 148 F CA -1.955 55.991 58.000 -0.091 0.000 0.939 148 F CB -0.032 38.925 39.000 -0.072 0.000 1.325 148 F HN -0.471 nan 8.300 nan 0.000 0.453 149 S N 1.641 117.457 115.700 0.193 0.000 2.592 149 S HA 0.309 4.779 4.470 0.000 0.000 0.271 149 S C 1.444 176.087 174.600 0.072 0.000 1.326 149 S CA -0.653 57.587 58.200 0.067 0.000 1.024 149 S CB 0.739 63.949 63.200 0.017 0.000 0.921 149 S HN 0.556 nan 8.310 nan 0.000 0.527 150 I N 1.749 122.299 120.570 -0.033 0.000 2.208 150 I HA -0.157 4.013 4.170 0.000 0.000 0.245 150 I C 2.332 178.385 176.117 -0.105 0.000 1.097 150 I CA 1.589 62.838 61.300 -0.086 0.000 1.363 150 I CB -1.158 36.776 38.000 -0.110 0.000 1.051 150 I HN 0.618 nan 8.210 nan 0.000 0.413 151 Q N 0.474 120.218 119.800 -0.094 0.000 2.437 151 Q HA -0.129 4.211 4.340 0.000 0.000 0.210 151 Q C 0.784 176.700 176.000 -0.140 0.000 0.972 151 Q CA 0.954 56.679 55.803 -0.129 0.000 0.903 151 Q CB -0.149 28.532 28.738 -0.095 0.000 0.967 151 Q HN 0.441 nan 8.270 nan 0.000 0.486 152 D N -0.834 119.495 120.400 -0.120 0.000 2.462 152 D HA 0.060 4.700 4.640 0.000 0.000 0.221 152 D C -0.384 175.717 176.300 -0.333 0.000 1.173 152 D CA -0.283 53.628 54.000 -0.148 0.000 0.831 152 D CB 0.128 40.893 40.800 -0.057 0.000 1.001 152 D HN 0.165 nan 8.370 nan 0.000 0.499 153 L N 3.133 124.129 121.223 -0.378 0.000 2.490 153 L HA 0.148 4.488 4.340 0.000 0.000 0.274 153 L C -2.109 174.531 176.870 -0.384 0.000 1.201 153 L CA -0.791 53.695 54.840 -0.591 0.000 0.869 153 L CB 0.115 41.994 42.059 -0.301 0.000 1.123 153 L HN -0.167 nan 8.230 nan 0.000 0.484 154 P HA 0.041 nan 4.420 nan 0.000 0.269 154 P C -0.528 176.822 177.300 0.083 0.000 1.209 154 P CA -0.144 62.878 63.100 -0.129 0.000 0.776 154 P CB 0.646 32.282 31.700 -0.108 0.000 0.876 155 D N 1.180 121.634 120.400 0.090 0.000 2.144 155 D HA -0.030 4.610 4.640 0.000 0.000 0.200 155 D C 0.866 177.318 176.300 0.253 0.000 0.978 155 D CA 1.192 55.300 54.000 0.180 0.000 0.833 155 D CB 0.034 40.897 40.800 0.106 0.000 0.961 155 D HN 0.349 nan 8.370 nan 0.000 0.470 156 L N 0.688 121.983 121.223 0.119 0.000 2.312 156 L HA 0.181 4.521 4.340 0.000 0.000 0.281 156 L C 1.291 178.051 176.870 -0.183 0.000 1.070 156 L CA -0.779 54.085 54.840 0.040 0.000 0.805 156 L CB 1.193 43.248 42.059 -0.007 0.000 1.174 156 L HN -0.157 nan 8.230 nan 0.000 0.434 157 F N 1.901 121.470 119.950 -0.636 0.000 2.134 157 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 157 F C 2.223 177.625 175.800 -0.664 0.000 1.097 157 F CA 2.033 59.232 58.000 -1.334 0.000 1.264 157 F CB -0.094 37.807 39.000 -1.831 0.000 1.001 157 F HN 0.575 nan 8.300 nan 0.000 0.479 158 T N 0.897 115.160 114.554 -0.485 0.000 2.665 158 T HA -0.305 4.045 4.350 0.000 0.000 0.268 158 T C 2.025 176.475 174.700 -0.417 0.000 1.035 158 T CA 2.060 63.894 62.100 -0.444 0.000 1.151 158 T CB -0.408 68.353 68.868 -0.178 0.000 0.862 158 T HN 0.299 nan 8.240 nan 0.000 0.438 159 K N -0.010 120.232 120.400 -0.263 0.000 2.026 159 K HA -0.128 4.192 4.320 0.000 0.000 0.208 159 K C 2.133 178.626 176.600 -0.178 0.000 1.048 159 K CA 1.416 57.599 56.287 -0.173 0.000 0.929 159 K CB -0.371 32.074 32.500 -0.091 0.000 0.713 159 K HN 0.335 nan 8.250 nan 0.000 0.439 160 F N 2.051 121.785 119.950 -0.360 0.000 2.095 160 F HA -0.228 4.299 4.527 0.000 0.000 0.298 160 F C 2.427 178.012 175.800 -0.358 0.000 1.104 160 F CA 1.650 59.501 58.000 -0.248 0.000 1.232 160 F CB -0.273 38.569 39.000 -0.264 0.000 0.987 160 F HN -0.037 nan 8.300 nan 0.000 0.475 161 R N 0.732 120.712 120.500 -0.866 0.000 2.092 161 R HA -0.113 4.228 4.340 0.000 0.000 0.231 161 R C 2.064 178.017 176.300 -0.578 0.000 1.119 161 R CA 1.194 56.735 56.100 -0.932 0.000 0.970 161 R CB -0.238 29.313 30.300 -1.248 0.000 0.864 161 R HN 0.234 nan 8.270 nan 0.000 0.440 162 K N 0.607 120.739 120.400 -0.447 0.000 2.103 162 K HA -0.077 4.243 4.320 0.000 0.000 0.204 162 K C 1.646 178.112 176.600 -0.224 0.000 1.052 162 K CA 1.129 57.246 56.287 -0.283 0.000 0.945 162 K CB -0.248 32.123 32.500 -0.215 0.000 0.722 162 K HN 0.178 nan 8.250 nan 0.000 0.443 163 D N 1.187 121.458 120.400 -0.215 0.000 2.084 163 D HA -0.107 4.533 4.640 0.000 0.000 0.196 163 D C 1.966 178.134 176.300 -0.219 0.000 0.985 163 D CA 1.073 54.989 54.000 -0.139 0.000 0.826 163 D CB -0.300 40.519 40.800 0.031 0.000 0.978 163 D HN 0.322 nan 8.370 nan 0.000 0.456 164 I N -0.511 119.847 120.570 -0.353 0.000 2.361 164 I HA -0.180 3.990 4.170 0.000 0.000 0.251 164 I C 2.174 178.136 176.117 -0.259 0.000 1.133 164 I CA 1.402 62.478 61.300 -0.372 0.000 1.413 164 I CB -0.293 37.393 38.000 -0.524 0.000 1.073 164 I HN -0.152 nan 8.210 nan 0.000 0.424 165 E N 2.376 122.428 120.200 -0.247 0.000 2.028 165 E HA -0.100 4.250 4.350 0.000 0.000 0.191 165 E C 0.997 177.522 176.600 -0.125 0.000 0.988 165 E CA 1.361 57.665 56.400 -0.161 0.000 0.799 165 E CB -0.055 29.553 29.700 -0.153 0.000 0.755 165 E HN 0.459 nan 8.360 nan 0.000 0.447 166 K N 0.495 120.818 120.400 -0.128 0.000 2.480 166 K HA 0.109 4.429 4.320 0.000 0.000 0.241 166 K C -0.059 176.484 176.600 -0.096 0.000 1.261 166 K CA 0.045 56.275 56.287 -0.095 0.000 1.193 166 K CB 0.384 32.833 32.500 -0.084 0.000 1.598 166 K HN -0.095 nan 8.250 nan 0.000 0.278 167 K N 0.720 121.060 120.400 -0.100 0.000 2.200 167 K HA -0.019 4.301 4.320 0.000 0.000 0.138 167 K C -0.858 175.683 176.600 -0.098 0.000 1.827 167 K CA 0.047 56.274 56.287 -0.101 0.000 1.007 167 K CB 0.099 32.521 32.500 -0.130 0.000 1.824 167 K HN 0.347 nan 8.250 nan 0.000 0.423 168 K N 1.345 121.692 120.400 -0.089 0.000 3.156 168 K HA -0.207 4.113 4.320 0.000 0.000 0.266 168 K C 1.045 177.590 176.600 -0.091 0.000 0.966 168 K CA 0.708 56.951 56.287 -0.074 0.000 0.719 168 K CB -1.282 31.186 32.500 -0.052 0.000 1.333 168 K HN 0.184 nan 8.250 nan 0.000 0.468 169 I N 0.720 121.215 120.570 -0.125 0.000 2.182 169 I HA -0.306 3.864 4.170 0.000 0.000 0.248 169 I C 0.835 176.885 176.117 -0.110 0.000 1.073 169 I CA 2.481 63.694 61.300 -0.144 0.000 1.335 169 I CB -0.573 37.317 38.000 -0.183 0.000 1.031 169 I HN 0.686 nan 8.210 nan 0.000 0.420 170 S N -0.304 115.338 115.700 -0.098 0.000 3.217 170 S HA -0.153 4.317 4.470 0.000 0.000 0.857 170 S C -0.474 174.057 174.600 -0.116 0.000 1.078 170 S CA -0.098 58.051 58.200 -0.084 0.000 1.169 170 S CB -0.496 62.667 63.200 -0.061 0.000 0.822 170 S HN 0.260 nan 8.310 nan 0.000 0.256 171 I N 5.331 125.808 120.570 -0.155 0.000 2.336 171 I HA 0.362 4.532 4.170 0.000 0.000 0.292 171 I C 1.267 177.323 176.117 -0.100 0.000 0.991 171 I CA -0.259 60.920 61.300 -0.201 0.000 1.227 171 I CB 1.321 39.017 38.000 -0.505 0.000 1.366 171 I HN 0.654 nan 8.210 nan 0.000 0.466 172 R N 6.786 127.246 120.500 -0.067 0.000 2.570 172 R HA 0.180 4.520 4.340 0.000 0.000 0.277 172 R C -1.994 174.238 176.300 -0.112 0.000 1.039 172 R CA -1.155 54.896 56.100 -0.081 0.000 1.065 172 R CB -0.047 30.223 30.300 -0.050 0.000 0.964 172 R HN 0.422 nan 8.270 nan 0.000 0.428 173 P HA -0.034 nan 4.420 nan 0.000 0.269 173 P C -0.254 176.851 177.300 -0.325 0.000 1.209 173 P CA -0.238 62.742 63.100 -0.200 0.000 0.776 173 P CB 0.563 32.133 31.700 -0.217 0.000 0.876 174 C N 2.618 121.777 119.300 -0.235 0.000 2.652 174 C HA 0.254 4.714 4.460 0.000 0.000 0.412 174 C C 0.910 175.644 174.990 -0.427 0.000 1.294 174 C CA -0.145 58.755 59.018 -0.195 0.000 2.127 174 C CB -1.407 26.339 27.740 0.010 0.000 2.691 174 C HN 0.424 nan 8.230 nan 0.000 0.615 175 F N 1.516 121.362 119.950 -0.173 0.000 2.389 175 F HA 0.418 4.945 4.527 0.000 0.000 0.337 175 F C 0.495 176.213 175.800 -0.137 0.000 1.112 175 F CA -0.214 57.653 58.000 -0.221 0.000 1.192 175 F CB 0.335 39.220 39.000 -0.191 0.000 1.185 175 F HN 0.400 nan 8.300 nan 0.000 0.552 176 F N 1.428 121.528 119.950 0.250 0.000 2.410 176 F HA 0.446 4.973 4.527 0.000 0.000 0.334 176 F C 0.680 176.603 175.800 0.205 0.000 1.134 176 F CA -0.779 57.339 58.000 0.197 0.000 1.227 176 F CB 0.363 39.453 39.000 0.151 0.000 1.194 176 F HN 0.478 nan 8.300 nan 0.000 0.571 177 A N 4.169 127.208 122.820 0.365 0.000 2.401 177 A HA 0.438 4.758 4.320 0.000 0.000 0.259 177 A C -2.174 175.527 177.584 0.195 0.000 1.103 177 A CA -1.322 50.857 52.037 0.236 0.000 0.789 177 A CB -0.669 18.436 19.000 0.176 0.000 1.035 177 A HN 0.488 nan 8.150 nan 0.000 0.491 178 P HA 0.118 nan 4.420 nan 0.000 0.271 178 P C 0.511 177.844 177.300 0.055 0.000 1.216 178 P CA -0.023 63.131 63.100 0.091 0.000 0.776 178 P CB 1.314 33.045 31.700 0.052 0.000 0.881 179 S N 0.948 116.668 115.700 0.033 0.000 2.503 179 S HA 0.025 4.495 4.470 0.000 0.000 0.217 179 S C 0.639 175.243 174.600 0.006 0.000 0.999 179 S CA -0.156 58.053 58.200 0.015 0.000 0.914 179 S CB -0.262 62.938 63.200 0.000 0.000 0.782 179 S HN 0.723 nan 8.310 nan 0.000 0.520 180 Q N -0.183 119.620 119.800 0.005 0.000 2.386 180 Q HA 0.705 5.045 4.340 0.000 0.000 0.274 180 Q C -1.906 174.091 176.000 -0.005 0.000 1.011 180 Q CA -0.987 54.815 55.803 -0.002 0.000 0.867 180 Q CB 1.206 29.942 28.738 -0.005 0.000 1.409 180 Q HN 0.279 nan 8.270 nan 0.000 0.395 181 L N 1.846 123.065 121.223 -0.006 0.000 2.350 181 L HA 0.561 4.901 4.340 0.000 0.000 0.260 181 L C -0.314 176.552 176.870 -0.008 0.000 1.015 181 L CA -1.273 53.560 54.840 -0.011 0.000 0.821 181 L CB 2.153 44.206 42.059 -0.009 0.000 1.370 181 L HN 0.633 nan 8.230 nan 0.000 0.416 182 L N 2.713 123.930 121.223 -0.010 0.000 2.467 182 L HA 0.194 4.534 4.340 0.000 0.000 0.270 182 L C -1.885 174.987 176.870 0.003 0.000 1.205 182 L CA -1.425 53.413 54.840 -0.004 0.000 0.828 182 L CB 0.229 42.285 42.059 -0.004 0.000 1.101 182 L HN 0.317 nan 8.230 nan 0.000 0.479 183 P HA -0.024 nan 4.420 nan 0.000 0.269 183 P C -0.533 176.777 177.300 0.016 0.000 1.215 183 P CA -0.281 62.825 63.100 0.009 0.000 0.780 183 P CB 0.892 32.597 31.700 0.009 0.000 0.898 184 S N 2.616 118.327 115.700 0.020 0.000 2.549 184 S HA 0.155 4.625 4.470 0.000 0.000 0.286 184 S C -2.026 172.590 174.600 0.027 0.000 1.314 184 S CA -0.953 57.264 58.200 0.028 0.000 1.062 184 S CB -1.051 62.169 63.200 0.033 0.000 0.865 184 S HN 0.237 nan 8.310 nan 0.000 0.498 185 P HA -0.046 nan 4.420 nan 0.000 0.257 185 P C -0.409 176.906 177.300 0.024 0.000 1.162 185 P CA 0.425 63.541 63.100 0.027 0.000 0.762 185 P CB -0.088 31.631 31.700 0.031 0.000 0.753 186 N N 4.452 123.164 118.700 0.020 0.000 2.892 186 N HA 0.048 4.788 4.740 0.000 0.000 0.300 186 N C -0.667 174.853 175.510 0.017 0.000 1.211 186 N CA -0.234 52.827 53.050 0.018 0.000 1.158 186 N CB -0.224 38.272 38.487 0.015 0.000 1.455 186 N HN 0.188 nan 8.380 nan 0.000 0.524 187 I N 2.707 123.287 120.570 0.017 0.000 2.509 187 I HA 0.170 4.340 4.170 0.000 0.000 0.293 187 I C 0.115 176.239 176.117 0.012 0.000 1.020 187 I CA -0.957 60.351 61.300 0.013 0.000 1.088 187 I CB 1.806 39.813 38.000 0.012 0.000 1.267 187 I HN 0.322 nan 8.210 nan 0.000 0.430 188 K N 6.533 126.937 120.400 0.008 0.000 2.349 188 K HA 0.637 4.957 4.320 0.000 0.000 0.288 188 K C -1.206 175.397 176.600 0.005 0.000 1.058 188 K CA -0.316 55.975 56.287 0.007 0.000 0.953 188 K CB 0.901 33.403 32.500 0.004 0.000 0.997 188 K HN 0.472 nan 8.250 nan 0.000 0.477 189 L N 1.781 123.009 121.223 0.009 0.000 2.409 189 L HA 0.344 4.684 4.340 0.000 0.000 0.262 189 L C -0.473 176.404 176.870 0.012 0.000 0.992 189 L CA -0.975 53.870 54.840 0.009 0.000 0.817 189 L CB 2.385 44.454 42.059 0.017 0.000 1.350 189 L HN 0.727 nan 8.230 nan 0.000 0.411 190 E N 2.949 123.154 120.200 0.008 0.000 2.130 190 E HA 0.524 4.874 4.350 0.000 0.000 0.284 190 E C -1.548 175.063 176.600 0.019 0.000 1.018 190 E CA -0.383 56.022 56.400 0.010 0.000 0.817 190 E CB 0.834 30.536 29.700 0.003 0.000 1.078 190 E HN 0.393 nan 8.360 nan 0.000 0.396 191 L N 3.243 124.481 121.223 0.026 0.000 2.354 191 L HA 0.517 4.857 4.340 0.000 0.000 0.269 191 L C -0.439 176.452 176.870 0.035 0.000 1.005 191 L CA -0.879 53.986 54.840 0.041 0.000 0.819 191 L CB 2.398 44.490 42.059 0.055 0.000 1.311 191 L HN 0.447 nan 8.230 nan 0.000 0.423 192 T N 1.391 115.971 114.554 0.044 0.000 2.840 192 T HA 0.562 4.912 4.350 0.000 0.000 0.287 192 T C -0.035 174.685 174.700 0.033 0.000 0.991 192 T CA -0.494 61.619 62.100 0.022 0.000 0.964 192 T CB 1.745 70.616 68.868 0.005 0.000 0.954 192 T HN 0.671 nan 8.240 nan 0.000 0.438 193 A N 5.475 128.300 122.820 0.008 0.000 2.445 193 A HA 0.604 4.924 4.320 0.000 0.000 0.242 193 A C -1.907 175.621 177.584 -0.092 0.000 1.075 193 A CA -1.172 50.863 52.037 -0.003 0.000 0.777 193 A CB -0.298 18.692 19.000 -0.017 0.000 1.013 193 A HN 0.562 nan 8.150 nan 0.000 0.493 194 P HA 0.203 nan 4.420 nan 0.000 0.272 194 P C -2.658 174.378 177.300 -0.440 0.000 1.223 194 P CA -0.974 61.891 63.100 -0.393 0.000 0.784 194 P CB -0.172 31.211 31.700 -0.528 0.000 0.923 195 P HA 0.193 nan 4.420 nan 0.000 0.275 195 P C -2.161 174.867 177.300 -0.455 0.000 1.228 195 P CA -1.674 61.078 63.100 -0.579 0.000 0.786 195 P CB -0.212 31.071 31.700 -0.695 0.000 0.927 196 P HA -0.172 nan 4.420 nan 0.000 0.217 196 P C 1.153 178.404 177.300 -0.082 0.000 1.148 196 P CA 1.466 64.552 63.100 -0.023 0.000 0.828 196 P CB 0.023 31.712 31.700 -0.017 0.000 0.783 197 E N -1.381 118.714 120.200 -0.176 0.000 2.267 197 E HA -0.147 4.203 4.350 0.000 0.000 0.197 197 E C 1.661 178.205 176.600 -0.093 0.000 0.998 197 E CA 0.958 57.292 56.400 -0.109 0.000 0.830 197 E CB -1.105 28.541 29.700 -0.090 0.000 0.751 197 E HN 0.414 nan 8.360 nan 0.000 0.491 198 F N -0.837 118.729 119.950 -0.641 0.000 2.365 198 F HA -0.056 4.471 4.527 0.000 0.000 0.300 198 F C 0.254 175.477 175.800 -0.961 0.000 1.090 198 F CA 0.075 57.459 58.000 -1.025 0.000 1.408 198 F CB 0.190 37.994 39.000 -1.994 0.000 1.060 198 F HN -0.034 nan 8.300 nan 0.000 0.534 199 F N 1.022 121.060 119.950 0.146 0.000 2.550 199 F HA 0.324 4.851 4.527 0.000 0.000 0.348 199 F C -2.251 173.572 175.800 0.039 0.000 1.219 199 F CA -2.713 55.345 58.000 0.096 0.000 1.203 199 F CB -0.517 38.526 39.000 0.071 0.000 1.436 199 F HN -0.277 nan 8.300 nan 0.000 0.541 200 P HA -0.045 nan 4.420 nan 0.000 0.270 200 P C -0.594 176.719 177.300 0.021 0.000 1.223 200 P CA -0.273 62.849 63.100 0.036 0.000 0.785 200 P CB 1.102 32.795 31.700 -0.012 0.000 0.923 201 Q N 1.271 121.078 119.800 0.013 0.000 2.332 201 Q HA 0.310 4.650 4.340 0.000 0.000 0.263 201 Q C -0.456 175.521 176.000 -0.037 0.000 0.979 201 Q CA -0.391 55.419 55.803 0.012 0.000 0.885 201 Q CB 0.033 28.787 28.738 0.027 0.000 1.218 201 Q HN 0.381 nan 8.270 nan 0.000 0.405 202 I N 0.716 121.261 120.570 -0.042 0.000 2.569 202 I HA 0.432 4.602 4.170 0.000 0.000 0.296 202 I C -0.833 175.326 176.117 0.070 0.000 1.028 202 I CA -1.059 60.169 61.300 -0.120 0.000 1.082 202 I CB 1.685 39.421 38.000 -0.439 0.000 1.264 202 I HN 0.476 nan 8.210 nan 0.000 0.429 203 N N 4.694 123.467 118.700 0.122 0.000 2.401 203 N HA 0.220 4.960 4.740 0.000 0.000 0.255 203 N C -1.072 174.665 175.510 0.378 0.000 1.110 203 N CA -0.213 52.971 53.050 0.224 0.000 0.949 203 N CB 0.247 38.840 38.487 0.176 0.000 1.110 203 N HN 0.671 nan 8.380 nan 0.000 0.490 204 F N 3.083 123.195 119.950 0.269 0.000 2.495 204 F HA 0.173 4.700 4.527 0.000 0.000 0.365 204 F C 0.422 176.384 175.800 0.270 0.000 1.090 204 F CA -0.214 57.967 58.000 0.302 0.000 1.235 204 F CB 0.549 39.665 39.000 0.194 0.000 1.119 204 F HN 0.418 nan 8.300 nan 0.000 0.562 205 D N 4.871 124.914 120.400 -0.594 0.000 2.280 205 D HA 0.095 4.735 4.640 0.000 0.000 0.236 205 D C 0.540 176.370 176.300 -0.783 0.000 1.082 205 D CA -0.260 53.500 54.000 -0.400 0.000 0.834 205 D CB 0.785 41.522 40.800 -0.104 0.000 1.100 205 D HN 0.691 nan 8.370 nan 0.000 0.486 206 H N 2.349 121.155 119.070 -0.440 0.000 2.560 206 H HA 0.036 4.592 4.556 0.000 0.000 0.283 206 H C 1.424 176.646 175.328 -0.177 0.000 1.028 206 H CA 0.912 56.829 56.048 -0.219 0.000 1.221 206 H CB 0.328 30.085 29.762 -0.007 0.000 1.363 206 H HN 0.311 nan 8.280 nan 0.000 0.594 207 R N -0.327 120.042 120.500 -0.219 0.000 2.275 207 R HA 0.058 4.398 4.340 0.000 0.000 0.199 207 R C 0.829 177.165 176.300 0.061 0.000 0.989 207 R CA 0.122 56.046 56.100 -0.294 0.000 1.016 207 R CB 0.339 29.910 30.300 -1.215 0.000 0.918 207 R HN 0.023 nan 8.270 nan 0.000 0.473 208 S N 0.649 116.356 115.700 0.011 0.000 2.561 208 S HA -0.042 4.428 4.470 0.000 0.000 0.294 208 S C 1.802 176.490 174.600 0.147 0.000 1.294 208 S CA -0.204 58.063 58.200 0.112 0.000 1.055 208 S CB 0.940 64.085 63.200 -0.091 0.000 0.819 208 S HN 0.194 nan 8.310 nan 0.000 0.503 209 V N 3.928 123.944 119.914 0.171 0.000 2.490 209 V HA 0.181 4.301 4.120 0.000 0.000 0.250 209 V C 0.698 176.711 176.094 -0.136 0.000 1.061 209 V CA 1.229 63.568 62.300 0.065 0.000 1.064 209 V CB -1.030 30.804 31.823 0.019 0.000 0.670 209 V HN 0.676 nan 8.190 nan 0.000 0.461 210 L N -0.832 120.195 121.223 -0.327 0.000 2.540 210 L HA 0.743 5.083 4.340 0.000 0.000 0.256 210 L C -0.376 176.314 176.870 -0.301 0.000 1.001 210 L CA -0.442 54.112 54.840 -0.476 0.000 0.843 210 L CB 1.951 43.412 42.059 -0.998 0.000 1.436 210 L HN 0.025 nan 8.230 nan 0.000 0.410 211 A N 1.881 124.616 122.820 -0.140 0.000 3.015 211 A HA 0.473 4.793 4.320 0.000 0.000 0.293 211 A C -0.571 177.007 177.584 -0.011 0.000 1.572 211 A CA -0.282 51.698 52.037 -0.095 0.000 1.274 211 A CB -0.963 17.829 19.000 -0.346 0.000 1.156 211 A HN 0.390 nan 8.150 nan 0.000 0.562 212 F N 0.839 120.910 119.950 0.202 0.000 2.612 212 F HA 0.243 4.771 4.527 0.000 0.000 0.389 212 F C 0.936 176.912 175.800 0.293 0.000 1.055 212 F CA 1.109 59.259 58.000 0.251 0.000 1.232 212 F CB 0.556 39.630 39.000 0.122 0.000 1.044 212 F HN 0.617 nan 8.300 nan 0.000 0.560 213 Q N 3.287 123.426 119.800 0.566 0.000 2.310 213 Q HA 0.544 4.884 4.340 0.000 0.000 0.270 213 Q C -0.262 175.832 176.000 0.157 0.000 1.025 213 Q CA -0.575 55.411 55.803 0.305 0.000 0.772 213 Q CB 1.796 30.670 28.738 0.228 0.000 1.253 213 Q HN 0.747 nan 8.270 nan 0.000 0.450 214 G N 1.591 110.120 108.800 -0.453 0.000 2.594 214 G HA2 0.538 4.498 3.960 0.000 0.000 0.243 214 G HA3 0.538 4.498 3.960 0.000 0.000 0.243 214 G C -0.031 174.693 174.900 -0.294 0.000 1.229 214 G CA 0.176 44.578 45.100 -1.164 0.000 0.843 214 G HN 1.336 nan 8.290 nan 0.000 0.578 215 G N -0.273 108.442 108.800 -0.141 0.000 2.592 215 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 215 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 215 G C 0.395 175.401 174.900 0.177 0.000 1.278 215 G CA 0.414 45.534 45.100 0.034 0.000 0.822 215 G HN 0.829 nan 8.290 nan 0.000 0.652 216 E N -0.187 120.062 120.200 0.082 0.000 2.085 216 E HA -0.164 4.186 4.350 0.000 0.000 0.194 216 E C 2.394 178.975 176.600 -0.033 0.000 0.994 216 E CA 2.229 58.664 56.400 0.060 0.000 0.801 216 E CB -0.139 29.593 29.700 0.054 0.000 0.743 216 E HN 0.590 nan 8.360 nan 0.000 0.453 217 T N 0.597 115.133 114.554 -0.031 0.000 2.684 217 T HA -0.166 4.184 4.350 0.000 0.000 0.267 217 T C 1.873 176.516 174.700 -0.094 0.000 1.036 217 T CA 1.538 63.603 62.100 -0.058 0.000 1.148 217 T CB -0.350 68.498 68.868 -0.034 0.000 0.863 217 T HN 0.364 nan 8.240 nan 0.000 0.436 218 A N 1.235 124.024 122.820 -0.051 0.000 1.930 218 A HA 0.189 4.509 4.320 0.000 0.000 0.217 218 A C 2.619 179.891 177.584 -0.519 0.000 1.175 218 A CA 1.715 53.704 52.037 -0.079 0.000 0.627 218 A CB -1.262 17.873 19.000 0.224 0.000 0.815 218 A HN 0.513 nan 8.150 nan 0.000 0.443 219 G N -0.076 108.244 108.800 -0.799 0.000 2.402 219 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 219 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 219 G C 1.534 176.014 174.900 -0.701 0.000 1.162 219 G CA 0.990 45.259 45.100 -1.386 0.000 0.777 219 G HN 0.425 nan 8.290 nan 0.000 0.539 220 L N 0.648 121.630 121.223 -0.401 0.000 2.083 220 L HA -0.045 4.296 4.340 0.000 0.000 0.209 220 L C 3.367 180.113 176.870 -0.206 0.000 1.083 220 L CA 0.953 55.627 54.840 -0.275 0.000 0.752 220 L CB -0.336 41.584 42.059 -0.233 0.000 0.899 220 L HN 0.313 nan 8.230 nan 0.000 0.433 221 A N 0.110 122.809 122.820 -0.201 0.000 1.930 221 A HA -0.218 4.103 4.320 0.000 0.000 0.217 221 A C 2.337 179.866 177.584 -0.092 0.000 1.175 221 A CA 1.558 53.537 52.037 -0.098 0.000 0.627 221 A CB -0.401 18.561 19.000 -0.063 0.000 0.815 221 A HN 0.287 nan 8.150 nan 0.000 0.443 222 R N 0.136 120.488 120.500 -0.246 0.000 2.081 222 R HA -0.026 4.314 4.340 0.000 0.000 0.235 222 R C 1.915 178.236 176.300 0.035 0.000 1.131 222 R CA 1.829 57.841 56.100 -0.147 0.000 0.960 222 R CB -1.011 29.048 30.300 -0.403 0.000 0.856 222 R HN 0.491 nan 8.270 nan 0.000 0.436 223 L N 0.194 121.322 121.223 -0.158 0.000 2.046 223 L HA -0.188 4.152 4.340 0.000 0.000 0.208 223 L C 2.333 179.203 176.870 0.000 0.000 1.077 223 L CA 1.936 56.649 54.840 -0.212 0.000 0.747 223 L CB -0.394 41.312 42.059 -0.589 0.000 0.896 223 L HN 0.308 nan 8.230 nan 0.000 0.432 224 Q N 0.012 119.847 119.800 0.058 0.000 2.084 224 Q HA -0.286 4.054 4.340 0.000 0.000 0.202 224 Q C 1.825 177.899 176.000 0.123 0.000 0.978 224 Q CA 2.310 58.201 55.803 0.147 0.000 0.844 224 Q CB -0.303 28.428 28.738 -0.011 0.000 0.898 224 Q HN 0.583 nan 8.270 nan 0.000 0.426 225 D N -1.448 119.066 120.400 0.190 0.000 2.149 225 D HA -0.163 4.477 4.640 0.000 0.000 0.201 225 D C 1.534 177.998 176.300 0.273 0.000 0.972 225 D CA 0.924 55.099 54.000 0.291 0.000 0.835 225 D CB -0.231 40.719 40.800 0.249 0.000 0.966 225 D HN 0.406 nan 8.370 nan 0.000 0.476 226 Y N -0.406 119.982 120.300 0.147 0.000 2.206 226 Y HA -0.036 4.514 4.550 0.000 0.000 0.292 226 Y C 1.837 177.853 175.900 0.194 0.000 1.123 226 Y CA 1.267 59.451 58.100 0.141 0.000 1.142 226 Y CB -0.344 38.180 38.460 0.106 0.000 1.006 226 Y HN -0.127 nan 8.280 nan 0.000 0.518 227 F N -1.453 118.399 119.950 -0.163 0.000 2.094 227 F HA -0.093 4.434 4.527 0.000 0.000 0.291 227 F C 1.799 177.266 175.800 -0.555 0.000 1.109 227 F CA 1.269 58.911 58.000 -0.596 0.000 1.221 227 F CB -1.431 37.111 39.000 -0.763 0.000 1.014 227 F HN 0.094 nan 8.300 nan 0.000 0.473 228 W N -1.174 120.267 121.300 0.234 0.000 2.633 228 W HA -0.005 4.655 4.660 0.000 0.000 0.295 228 W C 2.721 179.297 176.519 0.096 0.000 1.133 228 W CA 0.673 58.090 57.345 0.120 0.000 1.490 228 W CB -1.187 28.267 29.460 -0.010 0.000 1.127 228 W HN -0.100 nan 8.180 nan 0.000 0.538 229 H N -0.217 119.045 119.070 0.320 0.000 2.319 229 H HA -0.071 4.485 4.556 0.000 0.000 0.299 229 H C 2.325 177.724 175.328 0.119 0.000 1.092 229 H CA 1.788 57.947 56.048 0.186 0.000 1.302 229 H CB -1.211 28.639 29.762 0.146 0.000 1.373 229 H HN 0.273 nan 8.280 nan 0.000 0.497 230 G N -0.430 108.500 108.800 0.218 0.000 2.683 230 G HA2 -0.126 3.834 3.960 0.000 0.000 0.213 230 G HA3 -0.126 3.834 3.960 0.000 0.000 0.213 230 G C -0.016 174.894 174.900 0.015 0.000 1.142 230 G CA 0.626 45.782 45.100 0.093 0.000 0.793 230 G HN 0.421 nan 8.290 nan 0.000 0.534 231 D N -0.715 119.689 120.400 0.007 0.000 2.689 231 D HA -0.170 4.470 4.640 0.000 0.000 0.237 231 D C 1.515 177.728 176.300 -0.146 0.000 1.148 231 D CA 0.573 54.567 54.000 -0.009 0.000 0.656 231 D CB -0.915 39.918 40.800 0.054 0.000 1.050 231 D HN 0.461 nan 8.370 nan 0.000 0.426 232 R N -0.369 119.896 120.500 -0.392 0.000 2.265 232 R HA 0.129 4.469 4.340 0.000 0.000 0.194 232 R C 2.131 178.063 176.300 -0.614 0.000 0.931 232 R CA 0.190 55.983 56.100 -0.512 0.000 1.032 232 R CB 0.047 29.936 30.300 -0.685 0.000 0.980 232 R HN 0.281 nan 8.270 nan 0.000 0.497 233 L N 2.765 123.462 121.223 -0.876 0.000 2.081 233 L HA -0.232 4.108 4.340 0.000 0.000 0.212 233 L C 1.987 178.585 176.870 -0.453 0.000 1.080 233 L CA 1.881 56.223 54.840 -0.831 0.000 0.754 233 L CB -0.351 40.688 42.059 -1.700 0.000 0.893 233 L HN 0.093 nan 8.230 nan 0.000 0.433 234 K N -2.030 118.185 120.400 -0.309 0.000 2.360 234 K HA -0.119 4.201 4.320 0.000 0.000 0.201 234 K C 0.491 177.055 176.600 -0.061 0.000 1.046 234 K CA 1.568 57.808 56.287 -0.078 0.000 0.945 234 K CB -0.272 32.252 32.500 0.040 0.000 0.750 234 K HN 0.346 nan 8.250 nan 0.000 0.464 235 D N -0.347 120.014 120.400 -0.066 0.000 2.469 235 D HA -0.011 4.629 4.640 0.000 0.000 0.215 235 D C 0.911 177.210 176.300 -0.001 0.000 1.154 235 D CA -0.244 53.735 54.000 -0.036 0.000 0.832 235 D CB 0.022 40.800 40.800 -0.036 0.000 1.008 235 D HN 0.162 nan 8.370 nan 0.000 0.506 236 Y N 2.683 122.950 120.300 -0.054 0.000 2.102 236 Y HA -0.297 4.253 4.550 -0.000 0.000 0.280 236 Y C 2.220 178.115 175.900 -0.008 0.000 1.178 236 Y CA 1.983 60.104 58.100 0.034 0.000 1.146 236 Y CB 0.109 38.612 38.460 0.072 0.000 0.968 236 Y HN -0.166 nan 8.280 nan 0.000 0.504 237 K N -0.175 120.064 120.400 -0.268 0.000 2.152 237 K HA -0.224 4.096 4.320 0.000 0.000 0.206 237 K C 1.609 177.935 176.600 -0.457 0.000 1.048 237 K CA 1.962 57.926 56.287 -0.538 0.000 0.933 237 K CB -0.075 32.146 32.500 -0.465 0.000 0.721 237 K HN 0.348 nan 8.250 nan 0.000 0.447 238 E N -0.716 119.322 120.200 -0.270 0.000 2.285 238 E HA -0.072 4.278 4.350 0.000 0.000 0.194 238 E C 1.599 178.112 176.600 -0.144 0.000 0.997 238 E CA 1.469 57.757 56.400 -0.188 0.000 0.845 238 E CB 0.307 29.937 29.700 -0.118 0.000 0.782 238 E HN 0.516 nan 8.360 nan 0.000 0.491 239 T N -2.007 112.465 114.554 -0.137 0.000 3.001 239 T HA 0.059 4.409 4.350 0.000 0.000 0.251 239 T C 1.593 176.289 174.700 -0.006 0.000 1.040 239 T CA -0.198 61.883 62.100 -0.031 0.000 0.985 239 T CB -0.060 68.853 68.868 0.076 0.000 1.011 239 T HN 0.144 nan 8.240 nan 0.000 0.509 240 R N 1.565 121.937 120.500 -0.212 0.000 2.261 240 R HA 0.020 4.360 4.340 0.000 0.000 0.236 240 R C 1.177 177.473 176.300 -0.006 0.000 1.141 240 R CA 1.279 57.285 56.100 -0.156 0.000 1.001 240 R CB -0.723 29.242 30.300 -0.559 0.000 0.866 240 R HN 0.260 nan 8.270 nan 0.000 0.468 241 N N 0.957 119.617 118.700 -0.066 0.000 2.268 241 N HA 0.073 4.813 4.740 0.000 0.000 0.204 241 N C 0.249 175.643 175.510 -0.193 0.000 1.124 241 N CA 0.508 53.494 53.050 -0.107 0.000 0.838 241 N CB 0.979 39.472 38.487 0.011 0.000 0.994 241 N HN 0.355 nan 8.380 nan 0.000 0.489 242 G N -0.140 108.484 108.800 -0.295 0.000 2.651 242 G HA2 0.353 4.314 3.960 0.000 0.000 0.260 242 G HA3 0.353 4.314 3.960 0.000 0.000 0.260 242 G C 0.708 174.941 174.900 -1.110 0.000 1.216 242 G CA -0.191 44.591 45.100 -0.530 0.000 0.913 242 G HN 0.135 nan 8.290 nan 0.000 0.535 243 M N -0.769 118.303 119.600 -0.881 0.000 2.151 243 M HA 0.180 4.660 4.480 0.000 0.000 0.382 243 M C -0.593 175.626 176.300 -0.135 0.000 0.861 243 M CA 0.186 55.032 55.300 -0.757 0.000 1.088 243 M CB 1.526 33.531 32.600 -0.990 0.000 2.060 243 M HN 0.141 nan 8.290 nan 0.000 0.695 244 V N 1.201 121.107 119.914 -0.012 0.000 2.495 244 V HA 0.894 5.014 4.120 0.000 0.000 0.298 244 V C 0.538 176.815 176.094 0.305 0.000 1.031 244 V CA -0.344 62.095 62.300 0.231 0.000 0.871 244 V CB 1.093 32.952 31.823 0.061 0.000 0.988 244 V HN 0.610 nan 8.190 nan 0.000 0.432 245 G N 3.798 112.782 108.800 0.307 0.000 2.756 245 G HA2 0.214 4.174 3.960 0.000 0.000 0.678 245 G HA3 0.214 4.174 3.960 0.000 0.000 0.678 245 G C 0.542 175.560 174.900 0.197 0.000 1.349 245 G CA 0.030 45.267 45.100 0.228 0.000 0.847 245 G HN 1.451 nan 8.290 nan 0.000 0.548 246 A N -0.949 121.898 122.820 0.045 0.000 2.030 246 A HA 0.233 4.553 4.320 0.000 0.000 0.215 246 A C 1.873 179.377 177.584 -0.134 0.000 1.164 246 A CA 1.955 53.926 52.037 -0.109 0.000 0.697 246 A CB -0.154 18.793 19.000 -0.089 0.000 0.827 246 A HN 0.685 nan 8.150 nan 0.000 0.457 247 D N -0.450 119.969 120.400 0.032 0.000 2.310 247 D HA -0.148 4.492 4.640 0.000 0.000 0.212 247 D C 1.482 177.887 176.300 0.174 0.000 0.965 247 D CA 1.433 55.514 54.000 0.136 0.000 0.879 247 D CB -0.507 40.379 40.800 0.143 0.000 0.921 247 D HN 0.846 nan 8.370 nan 0.000 0.510 248 Y N 0.928 121.302 120.300 0.123 0.000 2.571 248 Y HA 0.055 4.605 4.550 0.000 0.000 0.294 248 Y C 0.731 176.711 175.900 0.134 0.000 1.141 248 Y CA 0.351 58.514 58.100 0.105 0.000 1.308 248 Y CB -0.081 38.411 38.460 0.054 0.000 1.002 248 Y HN -0.090 nan 8.280 nan 0.000 0.551 249 S N -1.260 114.231 115.700 -0.348 0.000 2.643 249 S HA 0.311 4.781 4.470 0.000 0.000 0.270 249 S C 0.740 174.816 174.600 -0.873 0.000 1.166 249 S CA -0.367 57.687 58.200 -0.245 0.000 0.815 249 S CB 0.909 64.035 63.200 -0.123 0.000 1.139 249 S HN 0.353 nan 8.310 nan 0.000 0.472 250 S N 0.448 115.506 115.700 -1.070 0.000 2.383 250 S HA -0.043 4.427 4.470 0.000 0.000 0.227 250 S C 0.575 174.561 174.600 -1.023 0.000 1.026 250 S CA 1.194 58.335 58.200 -1.765 0.000 0.981 250 S CB -0.886 61.072 63.200 -2.070 0.000 0.818 250 S HN 0.879 nan 8.310 nan 0.000 0.472 251 K N 0.060 120.169 120.400 -0.484 0.000 3.209 251 K HA -0.167 4.153 4.320 0.000 0.000 0.289 251 K C 0.348 177.165 176.600 0.362 0.000 1.191 251 K CA 1.074 57.310 56.287 -0.085 0.000 0.851 251 K CB -2.835 29.590 32.500 -0.126 0.000 1.242 251 K HN 0.679 nan 8.250 nan 0.000 0.480 252 F N 0.760 120.821 119.950 0.185 0.000 2.558 252 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 252 F C 2.545 178.551 175.800 0.344 0.000 1.119 252 F CA 0.437 58.635 58.000 0.330 0.000 1.451 252 F CB -0.106 38.986 39.000 0.153 0.000 1.091 252 F HN 0.232 nan 8.300 nan 0.000 0.563 253 S N 1.419 117.343 115.700 0.374 0.000 2.381 253 S HA -0.212 4.258 4.470 0.000 0.000 0.230 253 S C -0.376 174.242 174.600 0.029 0.000 1.052 253 S CA 1.396 59.714 58.200 0.197 0.000 1.068 253 S CB -2.234 61.062 63.200 0.161 0.000 0.918 253 S HN 0.267 nan 8.310 nan 0.000 0.448 254 P HA -0.071 nan 4.420 nan 0.000 0.219 254 P C 1.186 178.309 177.300 -0.295 0.000 1.150 254 P CA 1.029 63.733 63.100 -0.659 0.000 0.814 254 P CB -0.287 30.433 31.700 -1.633 0.000 0.787 255 W N -0.148 121.263 121.300 0.186 0.000 2.476 255 W HA 0.094 4.754 4.660 0.000 0.000 0.281 255 W C 2.306 178.931 176.519 0.177 0.000 1.230 255 W CA 0.344 57.865 57.345 0.294 0.000 1.287 255 W CB -0.996 28.617 29.460 0.255 0.000 1.108 255 W HN -0.062 nan 8.180 nan 0.000 0.567 256 L N 0.233 121.664 121.223 0.346 0.000 2.093 256 L HA -0.134 4.207 4.340 0.000 0.000 0.208 256 L C 2.705 179.664 176.870 0.147 0.000 1.085 256 L CA 1.355 56.334 54.840 0.232 0.000 0.755 256 L CB -0.975 41.222 42.059 0.230 0.000 0.904 256 L HN -0.186 nan 8.230 nan 0.000 0.435 257 A N -0.675 122.205 122.820 0.100 0.000 1.933 257 A HA -0.168 4.152 4.320 0.000 0.000 0.218 257 A C 1.927 179.552 177.584 0.068 0.000 1.175 257 A CA 1.444 53.505 52.037 0.041 0.000 0.628 257 A CB -0.350 18.632 19.000 -0.029 0.000 0.814 257 A HN 0.303 nan 8.150 nan 0.000 0.444 258 L N -1.406 119.894 121.223 0.128 0.000 2.607 258 L HA 0.314 4.654 4.340 0.000 0.000 0.228 258 L C 1.581 178.532 176.870 0.136 0.000 1.123 258 L CA 0.945 55.874 54.840 0.150 0.000 0.890 258 L CB -0.300 41.896 42.059 0.229 0.000 1.103 258 L HN 0.634 nan 8.230 nan 0.000 0.468 259 G N -1.658 107.220 108.800 0.131 0.000 2.143 259 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 259 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 259 G C 1.154 176.127 174.900 0.121 0.000 0.991 259 G CA 0.460 45.614 45.100 0.091 0.000 0.689 259 G HN 0.389 nan 8.290 nan 0.000 0.522 260 C N -0.395 119.035 119.300 0.216 0.000 2.432 260 C HA 0.412 4.872 4.460 0.000 0.000 0.280 260 C C 1.317 176.451 174.990 0.241 0.000 1.353 260 C CA 0.557 59.719 59.018 0.240 0.000 1.766 260 C CB -0.810 27.198 27.740 0.448 0.000 1.924 260 C HN 0.502 nan 8.230 nan 0.000 0.509 261 L N 0.456 121.836 121.223 0.262 0.000 2.385 261 L HA 0.338 4.679 4.340 0.000 0.000 0.273 261 L C -0.037 176.986 176.870 0.254 0.000 0.990 261 L CA 0.125 55.132 54.840 0.279 0.000 0.821 261 L CB 1.676 43.822 42.059 0.145 0.000 1.279 261 L HN -0.027 nan 8.230 nan 0.000 0.412 262 S N 4.185 120.127 115.700 0.404 0.000 2.523 262 S HA 0.336 4.806 4.470 0.000 0.000 0.275 262 S C -1.346 173.438 174.600 0.308 0.000 1.281 262 S CA -1.319 57.061 58.200 0.300 0.000 1.050 262 S CB 1.122 64.531 63.200 0.349 0.000 0.937 262 S HN 0.480 nan 8.310 nan 0.000 0.492 263 P HA -0.074 nan 4.420 nan 0.000 0.220 263 P C 0.995 178.448 177.300 0.255 0.000 1.148 263 P CA 0.840 64.076 63.100 0.228 0.000 0.803 263 P CB 0.183 31.994 31.700 0.184 0.000 0.782 264 R N -1.319 119.326 120.500 0.243 0.000 2.115 264 R HA -0.030 4.310 4.340 0.000 0.000 0.230 264 R C 2.250 178.728 176.300 0.297 0.000 1.111 264 R CA 0.942 57.182 56.100 0.234 0.000 0.976 264 R CB -1.248 29.157 30.300 0.175 0.000 0.870 264 R HN 0.161 nan 8.270 nan 0.000 0.445 265 F N 0.617 120.672 119.950 0.175 0.000 2.146 265 F HA -0.041 4.486 4.527 0.000 0.000 0.298 265 F C 1.663 177.528 175.800 0.108 0.000 1.096 265 F CA 1.225 59.292 58.000 0.112 0.000 1.275 265 F CB -0.071 38.953 39.000 0.039 0.000 1.008 265 F HN -0.103 nan 8.300 nan 0.000 0.480 266 I N -0.781 119.855 120.570 0.109 0.000 2.226 266 I HA -0.323 3.847 4.170 0.000 0.000 0.245 266 I C 2.285 178.485 176.117 0.139 0.000 1.100 266 I CA 1.681 62.999 61.300 0.030 0.000 1.374 266 I CB -0.759 37.327 38.000 0.143 0.000 1.057 266 I HN 0.231 nan 8.210 nan 0.000 0.413 267 Y N 1.531 121.882 120.300 0.085 0.000 2.145 267 Y HA -0.342 4.208 4.550 0.000 0.000 0.286 267 Y C 2.761 178.689 175.900 0.047 0.000 1.145 267 Y CA 2.015 60.169 58.100 0.091 0.000 1.148 267 Y CB -0.330 38.185 38.460 0.092 0.000 0.981 267 Y HN 0.143 nan 8.280 nan 0.000 0.507 268 Q N -0.100 119.754 119.800 0.090 0.000 2.135 268 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 268 Q C 1.958 177.900 176.000 -0.097 0.000 0.981 268 Q CA 1.842 57.630 55.803 -0.025 0.000 0.856 268 Q CB -0.037 28.683 28.738 -0.030 0.000 0.902 268 Q HN 0.496 nan 8.270 nan 0.000 0.425 269 E N -0.431 119.686 120.200 -0.138 0.000 2.152 269 E HA -0.105 4.245 4.350 0.000 0.000 0.192 269 E C 2.090 178.840 176.600 0.250 0.000 0.983 269 E CA 0.727 57.186 56.400 0.098 0.000 0.818 269 E CB 0.019 29.743 29.700 0.040 0.000 0.758 269 E HN 0.232 nan 8.360 nan 0.000 0.467 270 V N 1.864 121.850 119.914 0.119 0.000 2.358 270 V HA -0.215 3.906 4.120 0.000 0.000 0.246 270 V C 2.269 178.299 176.094 -0.108 0.000 1.047 270 V CA 1.433 63.672 62.300 -0.101 0.000 1.035 270 V CB -0.310 31.431 31.823 -0.137 0.000 0.658 270 V HN 0.118 nan 8.190 nan 0.000 0.452 271 K N 0.123 120.417 120.400 -0.177 0.000 2.057 271 K HA -0.136 4.185 4.320 0.000 0.000 0.206 271 K C 2.256 178.858 176.600 0.004 0.000 1.050 271 K CA 1.122 57.326 56.287 -0.138 0.000 0.935 271 K CB -0.488 31.880 32.500 -0.220 0.000 0.715 271 K HN 0.191 nan 8.250 nan 0.000 0.439 272 R N 0.448 121.002 120.500 0.090 0.000 2.120 272 R HA -0.120 4.220 4.340 0.000 0.000 0.234 272 R C 2.125 178.621 176.300 0.328 0.000 1.123 272 R CA 1.167 57.389 56.100 0.203 0.000 0.975 272 R CB -0.895 29.560 30.300 0.258 0.000 0.866 272 R HN 0.296 nan 8.270 nan 0.000 0.446 273 Y N 0.968 121.338 120.300 0.117 0.000 2.163 273 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 273 Y C 1.759 177.569 175.900 -0.150 0.000 1.136 273 Y CA 2.090 60.073 58.100 -0.193 0.000 1.147 273 Y CB 0.034 38.089 38.460 -0.674 0.000 0.987 273 Y HN 0.197 nan 8.280 nan 0.000 0.509 274 E N -0.475 119.734 120.200 0.016 0.000 2.110 274 E HA -0.262 4.088 4.350 0.000 0.000 0.193 274 E C 2.030 178.584 176.600 -0.077 0.000 0.988 274 E CA 1.342 57.713 56.400 -0.048 0.000 0.804 274 E CB -0.054 29.630 29.700 -0.027 0.000 0.745 274 E HN 0.495 nan 8.360 nan 0.000 0.458 275 Q N 0.611 120.393 119.800 -0.030 0.000 2.049 275 Q HA -0.089 4.251 4.340 0.000 0.000 0.198 275 Q C 1.690 177.668 176.000 -0.035 0.000 0.971 275 Q CA 1.241 57.033 55.803 -0.018 0.000 0.833 275 Q CB 0.090 28.837 28.738 0.015 0.000 0.896 275 Q HN 0.261 nan 8.270 nan 0.000 0.434 276 E N -0.618 119.572 120.200 -0.016 0.000 2.285 276 E HA -0.009 4.341 4.350 0.000 0.000 0.194 276 E C 1.454 177.984 176.600 -0.116 0.000 0.997 276 E CA 0.487 56.879 56.400 -0.013 0.000 0.845 276 E CB 0.337 30.112 29.700 0.126 0.000 0.782 276 E HN 0.168 nan 8.360 nan 0.000 0.491 277 R N -0.810 119.510 120.500 -0.300 0.000 3.609 277 R HA 0.325 4.665 4.340 0.000 0.000 0.149 277 R C -0.194 175.915 176.300 -0.317 0.000 0.948 277 R CA 0.038 55.905 56.100 -0.389 0.000 1.014 277 R CB 1.038 30.892 30.300 -0.743 0.000 1.404 277 R HN -0.076 nan 8.270 nan 0.000 0.493 278 V N 0.208 119.891 119.914 -0.385 0.000 3.077 278 V HA 0.441 4.561 4.120 0.000 0.000 0.299 278 V C -1.902 174.123 176.094 -0.114 0.000 1.276 278 V CA -0.551 61.639 62.300 -0.183 0.000 0.993 278 V CB 2.340 34.090 31.823 -0.122 0.000 1.076 278 V HN 0.237 nan 8.190 nan 0.000 0.434 279 S N 5.500 121.135 115.700 -0.109 0.000 2.596 279 S HA 0.712 5.182 4.470 0.000 0.000 0.318 279 S C -0.557 173.919 174.600 -0.206 0.000 1.097 279 S CA -0.048 58.055 58.200 -0.161 0.000 1.080 279 S CB 0.372 63.500 63.200 -0.119 0.000 0.991 279 S HN 1.095 nan 8.310 nan 0.000 0.471 280 N N 2.682 121.209 118.700 -0.288 0.000 3.506 280 N HA 0.362 5.103 4.740 0.000 0.000 0.331 280 N C -0.479 174.884 175.510 -0.245 0.000 1.631 280 N CA -0.900 52.022 53.050 -0.213 0.000 0.786 280 N CB 0.098 38.526 38.487 -0.098 0.000 2.023 280 N HN 0.244 nan 8.380 nan 0.000 0.621 281 D N 0.469 120.839 120.400 -0.050 0.000 2.144 281 D HA -0.082 4.558 4.640 0.000 0.000 0.199 281 D C 1.681 178.071 176.300 0.150 0.000 0.984 281 D CA 1.403 55.464 54.000 0.102 0.000 0.834 281 D CB -0.269 40.612 40.800 0.134 0.000 0.955 281 D HN 0.398 nan 8.370 nan 0.000 0.465 282 S N 0.250 115.986 115.700 0.059 0.000 2.356 282 S HA -0.147 4.323 4.470 0.000 0.000 0.223 282 S C 2.281 176.951 174.600 0.116 0.000 1.032 282 S CA 1.876 60.157 58.200 0.136 0.000 1.005 282 S CB -0.472 62.757 63.200 0.049 0.000 0.867 282 S HN 0.523 nan 8.310 nan 0.000 0.449 283 T N 0.025 114.530 114.554 -0.081 0.000 2.833 283 T HA -0.126 4.224 4.350 0.000 0.000 0.269 283 T C 1.445 176.104 174.700 -0.068 0.000 1.054 283 T CA 1.446 63.442 62.100 -0.173 0.000 1.135 283 T CB -0.691 68.047 68.868 -0.218 0.000 0.869 283 T HN 0.612 nan 8.240 nan 0.000 0.466 284 H N -1.511 117.493 119.070 -0.110 0.000 2.436 284 H HA 0.100 4.656 4.556 0.000 0.000 0.294 284 H C 2.009 177.021 175.328 -0.526 0.000 1.048 284 H CA 0.618 56.477 56.048 -0.315 0.000 1.353 284 H CB -0.034 29.513 29.762 -0.359 0.000 1.414 284 H HN 0.322 nan 8.280 nan 0.000 0.536 285 W N 1.247 122.419 121.300 -0.214 0.000 2.374 285 W HA -0.178 4.483 4.660 0.000 0.000 0.288 285 W C 1.892 178.533 176.519 0.204 0.000 1.218 285 W CA 0.806 58.158 57.345 0.012 0.000 1.245 285 W CB -0.269 29.364 29.460 0.288 0.000 1.126 285 W HN 0.243 nan 8.180 nan 0.000 0.545 286 L N 0.878 122.238 121.223 0.228 0.000 2.083 286 L HA -0.237 4.103 4.340 0.000 0.000 0.209 286 L C 2.167 179.114 176.870 0.128 0.000 1.083 286 L CA 1.632 56.455 54.840 -0.028 0.000 0.752 286 L CB -1.071 40.850 42.059 -0.229 0.000 0.899 286 L HN -0.207 nan 8.230 nan 0.000 0.433 287 I N -1.136 119.500 120.570 0.110 0.000 2.315 287 I HA -0.292 3.878 4.170 0.000 0.000 0.248 287 I C 2.548 178.865 176.117 0.333 0.000 1.117 287 I CA 1.426 62.852 61.300 0.209 0.000 1.404 287 I CB -1.416 36.687 38.000 0.172 0.000 1.071 287 I HN 0.258 nan 8.210 nan 0.000 0.419 288 F N 1.309 121.332 119.950 0.120 0.000 2.161 288 F HA -0.215 4.312 4.527 0.000 0.000 0.300 288 F C 2.568 178.522 175.800 0.256 0.000 1.089 288 F CA 0.503 58.554 58.000 0.085 0.000 1.282 288 F CB -0.051 38.799 39.000 -0.249 0.000 1.010 288 F HN 0.119 nan 8.300 nan 0.000 0.485 289 E N 0.564 121.049 120.200 0.475 0.000 2.106 289 E HA -0.141 4.209 4.350 0.000 0.000 0.192 289 E C 2.296 179.142 176.600 0.409 0.000 0.984 289 E CA 0.727 57.405 56.400 0.463 0.000 0.806 289 E CB -0.545 29.395 29.700 0.399 0.000 0.750 289 E HN 0.465 nan 8.360 nan 0.000 0.458 290 L N 0.342 121.777 121.223 0.354 0.000 2.201 290 L HA -0.096 4.244 4.340 0.000 0.000 0.212 290 L C 2.394 179.471 176.870 0.345 0.000 1.105 290 L CA 0.508 55.541 54.840 0.321 0.000 0.775 290 L CB -0.279 41.958 42.059 0.297 0.000 0.913 290 L HN 0.099 nan 8.230 nan 0.000 0.440 291 L N -2.129 119.337 121.223 0.406 0.000 2.156 291 L HA -0.159 4.181 4.340 0.000 0.000 0.208 291 L C 2.278 179.475 176.870 0.545 0.000 1.095 291 L CA 1.177 56.307 54.840 0.483 0.000 0.770 291 L CB -0.379 41.954 42.059 0.457 0.000 0.914 291 L HN 0.331 nan 8.230 nan 0.000 0.439 292 W N 0.494 121.964 121.300 0.284 0.000 2.363 292 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 292 W C 2.895 179.495 176.519 0.135 0.000 1.212 292 W CA 1.216 58.531 57.345 -0.049 0.000 1.260 292 W CB -0.065 29.252 29.460 -0.238 0.000 1.131 292 W HN 0.061 nan 8.180 nan 0.000 0.530 293 R N 0.553 121.311 120.500 0.430 0.000 2.073 293 R HA -0.179 4.161 4.340 0.000 0.000 0.234 293 R C 1.679 178.075 176.300 0.160 0.000 1.134 293 R CA 2.303 58.591 56.100 0.313 0.000 0.952 293 R CB -0.601 29.843 30.300 0.240 0.000 0.850 293 R HN -0.006 nan 8.270 nan 0.000 0.433 294 D N -0.221 120.253 120.400 0.123 0.000 2.104 294 D HA -0.183 4.457 4.640 0.000 0.000 0.194 294 D C 1.514 177.612 176.300 -0.337 0.000 0.994 294 D CA 1.183 55.096 54.000 -0.145 0.000 0.830 294 D CB -0.303 40.597 40.800 0.167 0.000 0.959 294 D HN 0.172 nan 8.370 nan 0.000 0.452 295 F N 0.337 120.132 119.950 -0.258 0.000 2.065 295 F HA -0.231 4.296 4.527 0.000 0.000 0.298 295 F C 1.955 177.539 175.800 -0.360 0.000 1.112 295 F CA 1.311 58.965 58.000 -0.576 0.000 1.212 295 F CB -0.528 38.111 39.000 -0.602 0.000 0.975 295 F HN -0.095 nan 8.300 nan 0.000 0.476 296 F N 0.322 120.208 119.950 -0.107 0.000 2.293 296 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 296 F C 2.646 178.325 175.800 -0.201 0.000 1.086 296 F CA 1.523 59.419 58.000 -0.174 0.000 1.375 296 F CB -0.914 38.070 39.000 -0.026 0.000 1.045 296 F HN -0.073 nan 8.300 nan 0.000 0.516 297 R N -0.702 119.737 120.500 -0.102 0.000 2.090 297 R HA -0.124 4.216 4.340 0.000 0.000 0.228 297 R C 1.977 178.175 176.300 -0.169 0.000 1.110 297 R CA 1.354 57.354 56.100 -0.167 0.000 0.973 297 R CB -0.314 29.810 30.300 -0.294 0.000 0.869 297 R HN 0.129 nan 8.270 nan 0.000 0.440 298 F N -0.378 119.489 119.950 -0.139 0.000 2.259 298 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 298 F C 2.180 177.856 175.800 -0.207 0.000 1.088 298 F CA 0.407 58.296 58.000 -0.186 0.000 1.358 298 F CB -0.696 38.178 39.000 -0.211 0.000 1.040 298 F HN -0.176 nan 8.300 nan 0.000 0.505 299 V N 0.132 119.959 119.914 -0.146 0.000 2.343 299 V HA -0.282 3.838 4.120 0.000 0.000 0.247 299 V C 2.638 178.804 176.094 0.121 0.000 1.051 299 V CA 1.764 64.022 62.300 -0.070 0.000 1.036 299 V CB -1.304 30.379 31.823 -0.234 0.000 0.654 299 V HN 0.334 nan 8.190 nan 0.000 0.451 300 A N -0.950 121.910 122.820 0.067 0.000 1.933 300 A HA -0.317 4.003 4.320 0.000 0.000 0.218 300 A C 2.239 179.876 177.584 0.089 0.000 1.175 300 A CA 2.190 54.269 52.037 0.070 0.000 0.628 300 A CB -0.517 18.519 19.000 0.061 0.000 0.814 300 A HN 0.612 nan 8.150 nan 0.000 0.444 301 Q N -0.414 119.437 119.800 0.084 0.000 2.079 301 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 301 Q C 2.178 178.196 176.000 0.030 0.000 0.974 301 Q CA 1.854 57.703 55.803 0.078 0.000 0.840 301 Q CB -0.137 28.644 28.738 0.071 0.000 0.898 301 Q HN 0.700 nan 8.270 nan 0.000 0.430 302 K N -0.648 119.745 120.400 -0.011 0.000 2.001 302 K HA -0.175 4.145 4.320 0.000 0.000 0.208 302 K C 1.611 178.063 176.600 -0.247 0.000 1.048 302 K CA 1.529 57.718 56.287 -0.163 0.000 0.932 302 K CB -0.157 32.178 32.500 -0.274 0.000 0.715 302 K HN 0.252 nan 8.250 nan 0.000 0.437 303 Y N 0.411 120.696 120.300 -0.026 0.000 2.519 303 Y HA 0.095 4.645 4.550 -0.000 0.000 0.287 303 Y C 1.576 177.470 175.900 -0.009 0.000 1.128 303 Y CA 0.581 58.668 58.100 -0.021 0.000 1.282 303 Y CB -0.089 38.353 38.460 -0.031 0.000 1.027 303 Y HN 0.449 nan 8.280 nan 0.000 0.551 304 G N 1.056 109.924 108.800 0.113 0.000 2.596 304 G HA2 -0.460 3.500 3.960 0.000 0.000 0.295 304 G HA3 -0.460 3.500 3.960 0.000 0.000 0.295 304 G C 0.848 175.810 174.900 0.104 0.000 1.240 304 G CA 0.724 45.888 45.100 0.105 0.000 0.985 304 G HN 0.493 nan 8.290 nan 0.000 0.555 305 N N 0.813 119.604 118.700 0.152 0.000 2.519 305 N HA -0.045 4.695 4.740 0.000 0.000 0.186 305 N C 1.996 177.593 175.510 0.146 0.000 1.062 305 N CA 1.042 54.225 53.050 0.221 0.000 0.910 305 N CB -0.120 38.474 38.487 0.180 0.000 0.958 305 N HN 0.534 nan 8.380 nan 0.000 0.445 306 K N 0.462 120.925 120.400 0.105 0.000 2.283 306 K HA -0.090 4.230 4.320 0.000 0.000 0.202 306 K C 1.673 178.294 176.600 0.036 0.000 1.048 306 K CA 0.461 56.810 56.287 0.103 0.000 0.948 306 K CB -0.005 32.589 32.500 0.157 0.000 0.742 306 K HN 0.136 nan 8.250 nan 0.000 0.458 307 L N 0.089 121.240 121.223 -0.121 0.000 2.191 307 L HA -0.085 4.255 4.340 0.000 0.000 0.212 307 L C 1.148 177.851 176.870 -0.278 0.000 1.103 307 L CA 1.688 56.337 54.840 -0.319 0.000 0.769 307 L CB -0.076 41.590 42.059 -0.655 0.000 0.908 307 L HN 0.053 nan 8.230 nan 0.000 0.438 308 F N -1.895 118.146 119.950 0.152 0.000 2.678 308 F HA 0.249 4.776 4.527 -0.000 0.000 0.305 308 F C 0.964 176.847 175.800 0.137 0.000 1.090 308 F CA -0.858 57.185 58.000 0.072 0.000 1.272 308 F CB -0.358 38.452 39.000 -0.316 0.000 1.060 308 F HN -0.064 nan 8.300 nan 0.000 0.576 309 N N 2.041 120.925 118.700 0.307 0.000 2.482 309 N HA 0.030 4.770 4.740 0.000 0.000 0.260 309 N C 1.592 177.318 175.510 0.360 0.000 1.236 309 N CA -0.097 53.093 53.050 0.234 0.000 0.938 309 N CB 0.599 39.188 38.487 0.170 0.000 1.128 309 N HN 0.208 nan 8.380 nan 0.000 0.448 310 R N 0.765 121.402 120.500 0.228 0.000 2.120 310 R HA -0.090 4.250 4.340 0.000 0.000 0.234 310 R C 1.431 178.017 176.300 0.476 0.000 1.123 310 R CA 1.611 57.890 56.100 0.298 0.000 0.975 310 R CB -1.113 29.271 30.300 0.140 0.000 0.866 310 R HN 0.591 nan 8.270 nan 0.000 0.446 311 G N 0.692 109.668 108.800 0.293 0.000 2.534 311 G HA2 0.217 4.177 3.960 0.000 0.000 0.217 311 G HA3 0.217 4.177 3.960 0.000 0.000 0.217 311 G C 0.747 175.708 174.900 0.102 0.000 1.128 311 G CA 0.546 45.758 45.100 0.187 0.000 0.784 311 G HN 0.810 nan 8.290 nan 0.000 0.542 312 G N -0.605 108.289 108.800 0.157 0.000 2.741 312 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 312 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 312 G C 0.813 175.682 174.900 -0.052 0.000 1.364 312 G CA -0.193 44.900 45.100 -0.010 0.000 0.866 312 G HN 0.461 nan 8.290 nan 0.000 0.555 313 L N -0.352 120.774 121.223 -0.162 0.000 2.083 313 L HA 0.019 4.359 4.340 0.000 0.000 0.209 313 L C 2.753 179.516 176.870 -0.178 0.000 1.083 313 L CA 1.377 56.051 54.840 -0.278 0.000 0.752 313 L CB -0.430 41.264 42.059 -0.609 0.000 0.899 313 L HN 0.456 nan 8.230 nan 0.000 0.433 314 L N -0.449 120.678 121.223 -0.160 0.000 2.591 314 L HA 0.045 4.385 4.340 0.000 0.000 0.228 314 L C 0.418 177.240 176.870 -0.081 0.000 1.133 314 L CA -0.173 54.602 54.840 -0.109 0.000 0.880 314 L CB -0.453 41.520 42.059 -0.145 0.000 1.033 314 L HN 0.386 nan 8.230 nan 0.000 0.450 315 N N 1.717 120.380 118.700 -0.062 0.000 2.641 315 N HA -0.189 4.551 4.740 0.000 0.000 0.267 315 N C -0.418 175.039 175.510 -0.089 0.000 1.087 315 N CA 0.584 53.616 53.050 -0.031 0.000 0.731 315 N CB -0.343 38.148 38.487 0.007 0.000 0.886 315 N HN 0.204 nan 8.380 nan 0.000 0.547 316 K N 0.808 121.099 120.400 -0.182 0.000 2.090 316 K HA 0.186 4.506 4.320 0.000 0.000 0.250 316 K C 1.121 177.608 176.600 -0.188 0.000 1.004 316 K CA -0.088 55.981 56.287 -0.364 0.000 0.919 316 K CB 0.564 32.476 32.500 -0.981 0.000 1.045 316 K HN 0.673 nan 8.250 nan 0.000 0.471 317 N N 0.572 119.188 118.700 -0.139 0.000 2.268 317 N HA 0.062 4.802 4.740 0.000 0.000 0.204 317 N C -0.348 175.247 175.510 0.142 0.000 1.124 317 N CA -0.368 52.702 53.050 0.032 0.000 0.838 317 N CB 0.007 38.518 38.487 0.039 0.000 0.994 317 N HN 0.312 nan 8.380 nan 0.000 0.489 318 F N 2.426 122.352 119.950 -0.040 0.000 2.629 318 F HA 0.055 4.582 4.527 0.000 0.000 0.377 318 F C -1.386 174.175 175.800 -0.399 0.000 1.101 318 F CA -1.668 56.166 58.000 -0.277 0.000 1.301 318 F CB 0.270 39.010 39.000 -0.434 0.000 1.062 318 F HN 0.094 nan 8.300 nan 0.000 0.583 319 P HA 0.249 nan 4.420 nan 0.000 0.282 319 P C -1.551 175.453 177.300 -0.494 0.000 1.259 319 P CA -0.398 62.569 63.100 -0.222 0.000 0.826 319 P CB 1.175 32.781 31.700 -0.157 0.000 1.064 320 W N -0.341 120.945 121.300 -0.022 0.000 3.033 320 W HA 0.328 4.988 4.660 -0.000 0.000 0.336 320 W C -0.246 176.171 176.519 -0.171 0.000 1.173 320 W CA -0.575 56.715 57.345 -0.091 0.000 1.185 320 W CB 1.571 30.974 29.460 -0.095 0.000 1.425 320 W HN 0.155 nan 8.180 nan 0.000 0.536 321 Q N 1.655 121.466 119.800 0.018 0.000 2.257 321 Q HA 0.222 4.562 4.340 0.000 0.000 0.255 321 Q C -0.471 175.330 176.000 -0.332 0.000 0.920 321 Q CA -0.417 55.318 55.803 -0.113 0.000 0.927 321 Q CB 1.679 30.361 28.738 -0.093 0.000 1.229 321 Q HN 0.587 nan 8.270 nan 0.000 0.433 322 E N 1.639 121.651 120.200 -0.313 0.000 2.280 322 E HA 0.029 4.379 4.350 0.000 0.000 0.279 322 E C -0.677 175.841 176.600 -0.136 0.000 1.325 322 E CA -0.145 55.937 56.400 -0.530 0.000 1.486 322 E CB 0.276 29.929 29.700 -0.078 0.000 1.466 322 E HN 0.293 nan 8.360 nan 0.000 0.473 323 D N 1.839 122.146 120.400 -0.154 0.000 2.435 323 D HA 0.008 4.648 4.640 0.000 0.000 0.230 323 D C 0.898 177.399 176.300 0.334 0.000 1.215 323 D CA 0.203 54.258 54.000 0.091 0.000 0.947 323 D CB 0.516 41.343 40.800 0.046 0.000 1.048 323 D HN 0.247 nan 8.370 nan 0.000 0.512 324 Q N 1.429 121.461 119.800 0.386 0.000 2.030 324 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 324 Q C 2.004 178.205 176.000 0.336 0.000 0.986 324 Q CA 1.274 57.322 55.803 0.408 0.000 0.843 324 Q CB 0.104 28.980 28.738 0.230 0.000 0.904 324 Q HN 0.369 nan 8.270 nan 0.000 0.420 325 V N 1.107 121.155 119.914 0.222 0.000 2.295 325 V HA -0.269 3.851 4.120 0.000 0.000 0.246 325 V C 2.192 178.398 176.094 0.187 0.000 1.049 325 V CA 1.955 64.356 62.300 0.169 0.000 1.024 325 V CB -0.503 31.389 31.823 0.115 0.000 0.648 325 V HN 0.311 nan 8.190 nan 0.000 0.447 326 R N -1.231 119.390 120.500 0.203 0.000 2.148 326 R HA -0.070 4.270 4.340 0.000 0.000 0.223 326 R C 2.198 178.667 176.300 0.281 0.000 1.088 326 R CA 1.289 57.513 56.100 0.205 0.000 0.985 326 R CB -0.394 30.003 30.300 0.162 0.000 0.880 326 R HN 0.542 nan 8.270 nan 0.000 0.451 327 F N 2.414 122.503 119.950 0.232 0.000 2.134 327 F HA -0.155 4.372 4.527 0.001 0.000 0.299 327 F C 2.282 178.261 175.800 0.299 0.000 1.097 327 F CA 1.419 59.606 58.000 0.312 0.000 1.264 327 F CB 0.030 39.303 39.000 0.456 0.000 1.001 327 F HN -0.136 nan 8.300 nan 0.000 0.479 328 E N 0.773 121.067 120.200 0.157 0.000 2.110 328 E HA -0.160 4.190 4.350 0.000 0.000 0.193 328 E C 2.367 178.925 176.600 -0.070 0.000 0.988 328 E CA 1.185 57.571 56.400 -0.023 0.000 0.804 328 E CB -0.518 29.224 29.700 0.071 0.000 0.745 328 E HN 0.490 nan 8.360 nan 0.000 0.458 329 L N -1.046 120.202 121.223 0.041 0.000 2.083 329 L HA -0.164 4.176 4.340 0.000 0.000 0.209 329 L C 2.381 179.280 176.870 0.050 0.000 1.083 329 L CA 1.261 56.130 54.840 0.049 0.000 0.752 329 L CB -0.486 41.643 42.059 0.116 0.000 0.899 329 L HN 0.255 nan 8.230 nan 0.000 0.433 330 W N 1.110 122.343 121.300 -0.112 0.000 2.378 330 W HA -0.188 4.472 4.660 0.000 0.000 0.313 330 W C 2.919 179.280 176.519 -0.264 0.000 1.197 330 W CA 1.497 58.776 57.345 -0.110 0.000 1.304 330 W CB -0.219 29.209 29.460 -0.054 0.000 1.148 330 W HN -0.080 nan 8.180 nan 0.000 0.494 331 R N 0.451 120.674 120.500 -0.462 0.000 2.091 331 R HA -0.189 4.151 4.340 0.000 0.000 0.238 331 R C 2.204 178.147 176.300 -0.595 0.000 1.136 331 R CA 2.204 57.781 56.100 -0.872 0.000 0.959 331 R CB -0.767 28.822 30.300 -1.185 0.000 0.856 331 R HN 0.336 nan 8.270 nan 0.000 0.437 332 S N -1.160 114.312 115.700 -0.379 0.000 2.603 332 S HA 0.108 4.578 4.470 0.000 0.000 0.220 332 S C 0.984 175.481 174.600 -0.173 0.000 0.967 332 S CA 0.407 58.468 58.200 -0.230 0.000 0.920 332 S CB 0.478 63.587 63.200 -0.152 0.000 0.773 332 S HN 0.579 nan 8.310 nan 0.000 0.529 333 G N 1.420 110.091 108.800 -0.214 0.000 2.289 333 G HA2 -0.220 3.740 3.960 0.000 0.000 0.280 333 G HA3 -0.220 3.740 3.960 0.000 0.000 0.280 333 G C -0.071 174.782 174.900 -0.077 0.000 1.089 333 G CA 0.200 45.209 45.100 -0.151 0.000 0.939 333 G HN 0.628 nan 8.290 nan 0.000 0.499 334 Q N -0.557 119.199 119.800 -0.073 0.000 2.215 334 Q HA 0.197 4.537 4.340 0.000 0.000 0.337 334 Q C 1.721 177.692 176.000 -0.047 0.000 0.887 334 Q CA 0.421 56.171 55.803 -0.088 0.000 1.134 334 Q CB 0.481 29.173 28.738 -0.076 0.000 1.303 334 Q HN 0.615 nan 8.270 nan 0.000 0.421 335 T N -3.666 110.899 114.554 0.020 0.000 3.055 335 T HA 0.114 4.464 4.350 0.000 0.000 0.265 335 T C 1.537 176.353 174.700 0.195 0.000 1.111 335 T CA 1.029 63.226 62.100 0.162 0.000 1.118 335 T CB 0.213 69.180 68.868 0.166 0.000 0.909 335 T HN 0.514 nan 8.240 nan 0.000 0.501 336 G N 0.279 109.083 108.800 0.006 0.000 2.195 336 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 336 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 336 G C -0.207 174.821 174.900 0.214 0.000 0.984 336 G CA -0.007 45.076 45.100 -0.029 0.000 0.633 336 G HN 0.607 nan 8.290 nan 0.000 0.525 337 Y N 0.630 121.074 120.300 0.239 0.000 2.417 337 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 337 Y C -0.969 175.076 175.900 0.243 0.000 0.961 337 Y CA -2.005 56.270 58.100 0.291 0.000 1.215 337 Y CB 1.718 40.164 38.460 -0.024 0.000 1.120 337 Y HN -0.035 nan 8.280 nan 0.000 0.499 338 P HA -0.284 nan 4.420 nan 0.000 0.217 338 P C 1.840 179.247 177.300 0.178 0.000 1.162 338 P CA 1.314 64.527 63.100 0.188 0.000 0.901 338 P CB 0.314 32.007 31.700 -0.011 0.000 0.793 339 L N -0.702 120.644 121.223 0.205 0.000 2.042 339 L HA -0.159 4.181 4.340 0.000 0.000 0.210 339 L C 2.143 179.090 176.870 0.129 0.000 1.076 339 L CA 1.949 56.908 54.840 0.199 0.000 0.749 339 L CB -1.133 41.035 42.059 0.182 0.000 0.893 339 L HN -0.171 nan 8.230 nan 0.000 0.432 340 V N -0.353 119.598 119.914 0.062 0.000 2.323 340 V HA -0.233 3.887 4.120 0.000 0.000 0.244 340 V C 2.248 178.307 176.094 -0.058 0.000 1.041 340 V CA 1.841 64.109 62.300 -0.053 0.000 1.025 340 V CB -0.797 30.861 31.823 -0.275 0.000 0.656 340 V HN 0.427 nan 8.190 nan 0.000 0.451 341 D N 0.605 121.016 120.400 0.019 0.000 2.117 341 D HA -0.106 4.534 4.640 0.000 0.000 0.197 341 D C 2.230 178.522 176.300 -0.013 0.000 0.987 341 D CA 1.624 55.633 54.000 0.015 0.000 0.829 341 D CB -0.351 40.543 40.800 0.156 0.000 0.961 341 D HN 0.425 nan 8.370 nan 0.000 0.460 342 A N 1.152 123.992 122.820 0.032 0.000 1.902 342 A HA -0.196 4.125 4.320 0.000 0.000 0.217 342 A C 2.046 179.517 177.584 -0.188 0.000 1.181 342 A CA 1.308 53.321 52.037 -0.039 0.000 0.623 342 A CB -0.498 18.490 19.000 -0.019 0.000 0.818 342 A HN 0.149 nan 8.150 nan 0.000 0.443 343 N N -0.589 118.094 118.700 -0.028 0.000 2.142 343 N HA -0.107 4.633 4.740 0.000 0.000 0.186 343 N C 1.678 177.025 175.510 -0.272 0.000 1.023 343 N CA 1.603 54.584 53.050 -0.116 0.000 0.852 343 N CB -0.264 38.184 38.487 -0.064 0.000 0.998 343 N HN 0.343 nan 8.380 nan 0.000 0.424 344 M N 0.752 120.197 119.600 -0.258 0.000 2.254 344 M HA -0.023 4.457 4.480 0.000 0.000 0.265 344 M C 1.881 178.016 176.300 -0.275 0.000 1.066 344 M CA 0.984 56.099 55.300 -0.308 0.000 1.123 344 M CB -0.791 31.556 32.600 -0.423 0.000 1.388 344 M HN 0.100 nan 8.290 nan 0.000 0.425 345 R N -0.028 120.303 120.500 -0.282 0.000 2.090 345 R HA -0.110 4.230 4.340 0.000 0.000 0.228 345 R C 2.133 178.136 176.300 -0.495 0.000 1.110 345 R CA 1.142 57.089 56.100 -0.254 0.000 0.973 345 R CB -0.259 29.968 30.300 -0.122 0.000 0.869 345 R HN 0.502 nan 8.270 nan 0.000 0.440 346 E N 1.121 120.776 120.200 -0.909 0.000 2.077 346 E HA -0.221 4.129 4.350 0.000 0.000 0.193 346 E C 1.934 178.132 176.600 -0.669 0.000 0.989 346 E CA 0.997 56.589 56.400 -1.347 0.000 0.800 346 E CB 0.008 28.880 29.700 -1.379 0.000 0.746 346 E HN 0.123 nan 8.360 nan 0.000 0.452 347 L N 1.926 122.853 121.223 -0.494 0.000 2.017 347 L HA -0.198 4.142 4.340 0.000 0.000 0.208 347 L C 2.023 178.710 176.870 -0.305 0.000 1.073 347 L CA 2.154 56.742 54.840 -0.419 0.000 0.745 347 L CB -0.920 40.904 42.059 -0.392 0.000 0.894 347 L HN 0.227 nan 8.230 nan 0.000 0.432 348 N N -0.618 118.003 118.700 -0.131 0.000 2.166 348 N HA -0.166 4.574 4.740 0.000 0.000 0.186 348 N C 1.706 177.331 175.510 0.193 0.000 1.019 348 N CA 1.415 54.531 53.050 0.110 0.000 0.856 348 N CB -0.018 38.543 38.487 0.123 0.000 0.993 348 N HN 0.464 nan 8.380 nan 0.000 0.426 349 L N -0.302 120.913 121.223 -0.012 0.000 2.567 349 L HA 0.094 4.434 4.340 0.000 0.000 0.225 349 L C 1.683 178.387 176.870 -0.276 0.000 1.119 349 L CA 0.707 55.605 54.840 0.097 0.000 0.871 349 L CB 0.307 42.436 42.059 0.117 0.000 1.036 349 L HN 0.294 nan 8.230 nan 0.000 0.459 350 T N -6.393 107.666 114.554 -0.825 0.000 3.029 350 T HA 0.247 4.597 4.350 0.000 0.000 0.256 350 T C 1.363 175.108 174.700 -1.591 0.000 0.914 350 T CA 0.621 61.998 62.100 -1.206 0.000 0.880 350 T CB 1.019 69.653 68.868 -0.390 0.000 1.246 350 T HN 0.208 nan 8.240 nan 0.000 0.523 351 G N 1.155 109.135 108.800 -1.368 0.000 2.176 351 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 351 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 351 G C -0.167 174.461 174.900 -0.453 0.000 0.979 351 G CA 0.223 44.782 45.100 -0.902 0.000 0.641 351 G HN 0.774 nan 8.290 nan 0.000 0.530 352 F N 0.200 119.847 119.950 -0.506 0.000 2.593 352 F HA 0.875 5.402 4.527 0.000 0.000 0.320 352 F C -0.228 175.394 175.800 -0.297 0.000 1.060 352 F CA -1.211 56.582 58.000 -0.345 0.000 0.940 352 F CB 1.864 40.787 39.000 -0.128 0.000 1.268 352 F HN 0.124 nan 8.300 nan 0.000 0.475 353 M N 3.969 122.921 119.600 -1.079 0.000 2.365 353 M HA 0.311 4.791 4.480 0.000 0.000 0.287 353 M C -1.124 174.684 176.300 -0.820 0.000 1.154 353 M CA -0.585 54.305 55.300 -0.684 0.000 0.941 353 M CB 1.994 34.248 32.600 -0.577 0.000 1.704 353 M HN 0.756 nan 8.290 nan 0.000 0.479 354 S N 2.302 117.824 115.700 -0.297 0.000 2.576 354 S HA 0.066 4.536 4.470 0.000 0.000 0.272 354 S C 0.538 174.998 174.600 -0.234 0.000 1.352 354 S CA 0.334 58.474 58.200 -0.100 0.000 1.021 354 S CB 0.776 63.901 63.200 -0.124 0.000 0.887 354 S HN 0.912 nan 8.310 nan 0.000 0.542 355 N N 1.275 119.898 118.700 -0.129 0.000 2.120 355 N HA -0.181 4.559 4.740 0.000 0.000 0.188 355 N C 1.847 177.208 175.510 -0.248 0.000 1.024 355 N CA 1.432 54.378 53.050 -0.174 0.000 0.852 355 N CB -0.296 38.141 38.487 -0.083 0.000 1.003 355 N HN 0.679 nan 8.380 nan 0.000 0.424 356 R N -0.016 120.320 120.500 -0.272 0.000 2.096 356 R HA 0.045 4.386 4.340 0.000 0.000 0.235 356 R C 2.078 178.153 176.300 -0.374 0.000 1.127 356 R CA 1.896 57.766 56.100 -0.382 0.000 0.968 356 R CB -1.227 28.781 30.300 -0.488 0.000 0.861 356 R HN 0.343 nan 8.270 nan 0.000 0.440 357 G N -0.012 108.589 108.800 -0.330 0.000 2.402 357 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 357 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 357 G C 1.367 176.134 174.900 -0.222 0.000 1.162 357 G CA 0.553 45.490 45.100 -0.271 0.000 0.777 357 G HN 0.334 nan 8.290 nan 0.000 0.539 358 R N 0.079 120.443 120.500 -0.227 0.000 2.091 358 R HA -0.077 4.263 4.340 0.000 0.000 0.238 358 R C 2.766 178.886 176.300 -0.300 0.000 1.136 358 R CA 1.471 57.495 56.100 -0.126 0.000 0.959 358 R CB -0.364 29.869 30.300 -0.111 0.000 0.856 358 R HN 0.443 nan 8.270 nan 0.000 0.437 359 Q N 0.111 119.634 119.800 -0.462 0.000 2.084 359 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 359 Q C 1.868 177.307 176.000 -0.935 0.000 0.978 359 Q CA 1.129 56.463 55.803 -0.781 0.000 0.844 359 Q CB -0.075 28.100 28.738 -0.940 0.000 0.898 359 Q HN 0.393 nan 8.270 nan 0.000 0.426 360 N N 0.114 118.428 118.700 -0.643 0.000 2.171 360 N HA -0.122 4.618 4.740 0.000 0.000 0.184 360 N C 2.054 177.542 175.510 -0.036 0.000 1.021 360 N CA 1.668 54.520 53.050 -0.331 0.000 0.854 360 N CB 0.019 38.416 38.487 -0.150 0.000 0.994 360 N HN 0.221 nan 8.380 nan 0.000 0.426 361 V N -0.619 119.309 119.914 0.025 0.000 2.515 361 V HA 0.028 4.148 4.120 0.000 0.000 0.250 361 V C 2.325 178.680 176.094 0.434 0.000 1.058 361 V CA 1.632 64.126 62.300 0.323 0.000 1.064 361 V CB -0.972 31.038 31.823 0.312 0.000 0.675 361 V HN 0.139 nan 8.190 nan 0.000 0.461 362 A N 0.314 123.114 122.820 -0.033 0.000 1.873 362 A HA -0.143 4.177 4.320 0.000 0.000 0.215 362 A C 2.564 180.092 177.584 -0.093 0.000 1.186 362 A CA 2.124 53.918 52.037 -0.405 0.000 0.616 362 A CB -1.066 17.187 19.000 -1.245 0.000 0.823 362 A HN 0.598 nan 8.150 nan 0.000 0.442 363 S N -1.482 114.178 115.700 -0.067 0.000 2.370 363 S HA -0.177 4.293 4.470 0.000 0.000 0.226 363 S C 1.756 176.475 174.600 0.198 0.000 1.033 363 S CA 1.673 59.938 58.200 0.109 0.000 1.011 363 S CB -0.539 62.796 63.200 0.225 0.000 0.852 363 S HN 0.538 nan 8.310 nan 0.000 0.457 364 F N 1.641 121.667 119.950 0.127 0.000 2.095 364 F HA -0.057 4.470 4.527 0.000 0.000 0.298 364 F C 1.900 177.730 175.800 0.050 0.000 1.104 364 F CA 1.603 59.683 58.000 0.132 0.000 1.232 364 F CB -0.576 38.542 39.000 0.197 0.000 0.987 364 F HN 0.292 nan 8.300 nan 0.000 0.475 365 L N -0.130 121.153 121.223 0.100 0.000 2.017 365 L HA -0.219 4.121 4.340 0.000 0.000 0.208 365 L C 2.334 179.165 176.870 -0.064 0.000 1.073 365 L CA 1.996 56.701 54.840 -0.224 0.000 0.745 365 L CB -1.090 40.591 42.059 -0.631 0.000 0.894 365 L HN 0.326 nan 8.230 nan 0.000 0.432 366 C N -0.510 118.855 119.300 0.109 0.000 2.500 366 C HA -0.018 4.442 4.460 0.000 0.000 0.279 366 C C 2.642 177.746 174.990 0.190 0.000 1.288 366 C CA 0.283 59.486 59.018 0.308 0.000 1.710 366 C CB -0.772 27.205 27.740 0.396 0.000 2.052 366 C HN 0.444 nan 8.230 nan 0.000 0.488 367 K N 1.099 121.536 120.400 0.063 0.000 2.098 367 K HA 0.047 4.368 4.320 0.000 0.000 0.203 367 K C 1.390 177.873 176.600 -0.196 0.000 1.051 367 K CA 1.141 57.416 56.287 -0.020 0.000 0.957 367 K CB -0.543 31.987 32.500 0.049 0.000 0.738 367 K HN 0.551 nan 8.250 nan 0.000 0.447 368 N N 0.678 119.167 118.700 -0.353 0.000 2.258 368 N HA 0.058 4.798 4.740 0.000 0.000 0.183 368 N C 1.831 177.044 175.510 -0.495 0.000 1.029 368 N CA 0.491 53.194 53.050 -0.578 0.000 0.857 368 N CB -0.007 37.874 38.487 -1.010 0.000 1.008 368 N HN -0.064 nan 8.380 nan 0.000 0.433 369 L N -0.121 120.803 121.223 -0.498 0.000 2.313 369 L HA 0.161 4.501 4.340 0.000 0.000 0.214 369 L C 0.982 177.759 176.870 -0.155 0.000 1.119 369 L CA 0.344 55.015 54.840 -0.282 0.000 0.809 369 L CB -0.541 41.396 42.059 -0.204 0.000 0.933 369 L HN 0.349 nan 8.230 nan 0.000 0.449 370 G N 1.373 110.105 108.800 -0.113 0.000 2.249 370 G HA2 -0.302 3.658 3.960 0.000 0.000 0.273 370 G HA3 -0.302 3.658 3.960 0.000 0.000 0.273 370 G C 0.174 175.142 174.900 0.113 0.000 1.036 370 G CA 0.124 45.206 45.100 -0.030 0.000 0.824 370 G HN 0.325 nan 8.290 nan 0.000 0.504 371 I N 0.273 120.895 120.570 0.088 0.000 2.440 371 I HA 0.160 4.330 4.170 0.000 0.000 0.294 371 I C 0.760 176.824 176.117 -0.089 0.000 0.995 371 I CA -0.843 60.422 61.300 -0.058 0.000 1.306 371 I CB 0.907 38.825 38.000 -0.137 0.000 1.407 371 I HN 0.035 nan 8.210 nan 0.000 0.501 372 D N 7.344 127.479 120.400 -0.441 0.000 3.061 372 D HA -0.191 4.449 4.640 0.000 0.000 0.226 372 D C 1.194 177.006 176.300 -0.813 0.000 1.168 372 D CA 0.331 53.858 54.000 -0.788 0.000 0.822 372 D CB 0.491 40.570 40.800 -1.202 0.000 1.152 372 D HN 0.578 nan 8.370 nan 0.000 0.555 373 W N 5.332 125.988 121.300 -1.073 0.000 2.350 373 W HA -0.201 4.458 4.660 -0.000 0.000 0.289 373 W C 1.292 177.428 176.519 -0.639 0.000 1.215 373 W CA 0.174 57.090 57.345 -0.715 0.000 1.236 373 W CB -0.797 28.273 29.460 -0.650 0.000 1.130 373 W HN 0.380 nan 8.180 nan 0.000 0.541 374 R N -0.525 119.090 120.500 -1.475 0.000 2.152 374 R HA -0.157 4.183 4.340 0.000 0.000 0.232 374 R C 1.991 178.001 176.300 -0.482 0.000 1.117 374 R CA 2.079 57.480 56.100 -1.165 0.000 0.981 374 R CB -0.758 28.998 30.300 -0.906 0.000 0.870 374 R HN 0.111 nan 8.270 nan 0.000 0.451 375 W N 0.158 121.077 121.300 -0.637 0.000 2.358 375 W HA 0.036 4.696 4.660 -0.000 0.000 0.303 375 W C 2.359 178.756 176.519 -0.203 0.000 1.208 375 W CA 1.181 58.256 57.345 -0.450 0.000 1.274 375 W CB -1.141 27.877 29.460 -0.737 0.000 1.138 375 W HN 0.173 nan 8.180 nan 0.000 0.515 376 G N -0.236 108.387 108.800 -0.295 0.000 2.394 376 G HA2 -0.083 3.877 3.960 0.000 0.000 0.215 376 G HA3 -0.083 3.877 3.960 0.000 0.000 0.215 376 G C 1.747 175.991 174.900 -1.094 0.000 1.165 376 G CA 1.438 46.206 45.100 -0.554 0.000 0.784 376 G HN 0.255 nan 8.290 nan 0.000 0.535 377 A N 0.887 122.585 122.820 -1.870 0.000 1.933 377 A HA -0.023 4.297 4.320 0.000 0.000 0.218 377 A C 2.142 179.238 177.584 -0.812 0.000 1.175 377 A CA 1.918 52.808 52.037 -1.913 0.000 0.628 377 A CB -0.372 17.309 19.000 -2.197 0.000 0.814 377 A HN 0.449 nan 8.150 nan 0.000 0.444 378 E N -1.389 118.595 120.200 -0.360 0.000 2.106 378 E HA -0.179 4.171 4.350 0.000 0.000 0.192 378 E C 1.843 178.622 176.600 0.300 0.000 0.984 378 E CA 0.881 57.367 56.400 0.144 0.000 0.806 378 E CB -0.239 29.648 29.700 0.311 0.000 0.750 378 E HN 0.885 nan 8.360 nan 0.000 0.458 379 W N 0.316 121.700 121.300 0.139 0.000 2.388 379 W HA -0.201 4.458 4.660 -0.000 0.000 0.294 379 W C 1.314 177.929 176.519 0.159 0.000 1.212 379 W CA 0.691 58.011 57.345 -0.042 0.000 1.271 379 W CB -0.092 29.462 29.460 0.155 0.000 1.126 379 W HN 0.054 nan 8.180 nan 0.000 0.535 380 F N 1.473 121.337 119.950 -0.142 0.000 2.146 380 F HA -0.169 4.358 4.527 0.000 0.000 0.298 380 F C 2.559 178.176 175.800 -0.306 0.000 1.096 380 F CA 1.877 59.767 58.000 -0.183 0.000 1.275 380 F CB -1.326 37.789 39.000 0.191 0.000 1.008 380 F HN 0.024 nan 8.300 nan 0.000 0.480 381 E N -0.735 119.366 120.200 -0.165 0.000 2.085 381 E HA -0.228 4.122 4.350 0.000 0.000 0.194 381 E C 2.427 178.664 176.600 -0.605 0.000 0.994 381 E CA 1.534 57.494 56.400 -0.733 0.000 0.801 381 E CB -0.218 29.156 29.700 -0.544 0.000 0.743 381 E HN 0.262 nan 8.360 nan 0.000 0.453 382 S N -0.867 114.598 115.700 -0.392 0.000 2.345 382 S HA -0.133 4.337 4.470 0.000 0.000 0.219 382 S C 2.126 176.446 174.600 -0.466 0.000 1.031 382 S CA 1.181 59.159 58.200 -0.370 0.000 0.984 382 S CB -0.485 62.545 63.200 -0.282 0.000 0.874 382 S HN 0.588 nan 8.310 nan 0.000 0.451 383 C N 1.283 120.127 119.300 -0.759 0.000 2.485 383 C HA 0.433 4.893 4.460 0.000 0.000 0.278 383 C C 0.971 175.754 174.990 -0.345 0.000 1.356 383 C CA -0.608 58.036 59.018 -0.622 0.000 1.747 383 C CB -1.335 25.744 27.740 -1.101 0.000 2.001 383 C HN 0.524 nan 8.230 nan 0.000 0.501 384 L N 1.587 122.582 121.223 -0.381 0.000 2.513 384 L HA 0.025 4.365 4.340 0.000 0.000 0.272 384 L C 1.306 178.060 176.870 -0.192 0.000 1.187 384 L CA 0.196 54.852 54.840 -0.308 0.000 0.895 384 L CB 0.408 42.325 42.059 -0.237 0.000 1.147 384 L HN 0.368 nan 8.230 nan 0.000 0.483 385 I N 2.033 122.445 120.570 -0.264 0.000 2.830 385 I HA -0.168 4.002 4.170 0.000 0.000 0.263 385 I C 1.006 176.837 176.117 -0.478 0.000 1.230 385 I CA 0.971 62.069 61.300 -0.337 0.000 1.480 385 I CB 0.112 37.798 38.000 -0.525 0.000 1.095 385 I HN 0.814 nan 8.210 nan 0.000 0.455 386 D N -1.150 119.041 120.400 -0.348 0.000 2.593 386 D HA -0.055 4.585 4.640 0.000 0.000 0.241 386 D C 0.254 176.499 176.300 -0.092 0.000 1.257 386 D CA -0.571 53.264 54.000 -0.276 0.000 0.828 386 D CB -0.985 39.682 40.800 -0.221 0.000 1.049 386 D HN 0.321 nan 8.370 nan 0.000 0.490 387 Y N 1.835 122.048 120.300 -0.145 0.000 2.805 387 Y HA 0.082 4.632 4.550 -0.000 0.000 0.331 387 Y C -0.255 175.657 175.900 0.019 0.000 1.241 387 Y CA 0.460 58.534 58.100 -0.043 0.000 1.546 387 Y CB 0.492 38.940 38.460 -0.020 0.000 1.248 387 Y HN 0.007 nan 8.280 nan 0.000 0.559 388 D N 6.453 126.513 120.400 -0.567 0.000 2.542 388 D HA 0.043 4.683 4.640 0.000 0.000 0.252 388 D C 0.449 176.386 176.300 -0.606 0.000 1.222 388 D CA -0.302 53.409 54.000 -0.481 0.000 0.895 388 D CB 1.970 42.672 40.800 -0.163 0.000 1.207 388 D HN 0.648 nan 8.370 nan 0.000 0.558 389 V N 4.061 123.586 119.914 -0.649 0.000 2.278 389 V HA -0.337 3.783 4.120 0.000 0.000 0.251 389 V C 2.051 178.274 176.094 0.214 0.000 1.062 389 V CA 2.224 64.475 62.300 -0.082 0.000 1.038 389 V CB -0.192 31.703 31.823 0.120 0.000 0.646 389 V HN 0.833 nan 8.190 nan 0.000 0.447 390 C N -0.428 118.922 119.300 0.084 0.000 2.453 390 C HA -0.082 4.378 4.460 0.000 0.000 0.277 390 C C 3.039 178.042 174.990 0.022 0.000 1.262 390 C CA 1.447 60.523 59.018 0.097 0.000 1.718 390 C CB -1.235 26.551 27.740 0.076 0.000 2.031 390 C HN 0.674 nan 8.230 nan 0.000 0.480 391 S N 0.955 116.637 115.700 -0.031 0.000 2.383 391 S HA -0.154 4.316 4.470 0.000 0.000 0.227 391 S C 1.672 176.121 174.600 -0.251 0.000 1.026 391 S CA 1.635 59.723 58.200 -0.187 0.000 0.981 391 S CB -0.534 62.637 63.200 -0.048 0.000 0.818 391 S HN 0.713 nan 8.310 nan 0.000 0.472 392 N N 0.324 119.017 118.700 -0.011 0.000 2.062 392 N HA -0.102 4.639 4.740 0.000 0.000 0.191 392 N C 1.376 176.992 175.510 0.176 0.000 1.042 392 N CA 1.563 54.703 53.050 0.149 0.000 0.845 392 N CB -0.347 38.356 38.487 0.360 0.000 1.024 392 N HN 0.438 nan 8.380 nan 0.000 0.424 393 W N 0.508 121.943 121.300 0.225 0.000 2.374 393 W HA 0.177 4.838 4.660 0.000 0.000 0.288 393 W C 2.458 178.995 176.519 0.029 0.000 1.218 393 W CA 1.151 58.648 57.345 0.254 0.000 1.245 393 W CB -0.912 28.689 29.460 0.234 0.000 1.126 393 W HN 0.192 nan 8.180 nan 0.000 0.545 394 G N 0.219 108.992 108.800 -0.044 0.000 2.421 394 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 394 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 394 G C 1.545 176.112 174.900 -0.554 0.000 1.171 394 G CA 1.169 46.074 45.100 -0.324 0.000 0.775 394 G HN 0.182 nan 8.290 nan 0.000 0.543 395 N N -0.121 118.070 118.700 -0.849 0.000 2.166 395 N HA -0.100 4.640 4.740 0.000 0.000 0.186 395 N C 1.966 177.314 175.510 -0.270 0.000 1.019 395 N CA 0.916 53.609 53.050 -0.595 0.000 0.856 395 N CB -0.223 37.918 38.487 -0.577 0.000 0.993 395 N HN 0.530 nan 8.380 nan 0.000 0.426 396 W N 2.046 123.212 121.300 -0.224 0.000 2.388 396 W HA 0.041 4.701 4.660 0.000 0.000 0.294 396 W C 2.324 178.680 176.519 -0.271 0.000 1.212 396 W CA 0.387 57.627 57.345 -0.175 0.000 1.271 396 W CB -0.403 29.004 29.460 -0.090 0.000 1.126 396 W HN 0.115 nan 8.180 nan 0.000 0.535 397 N N -0.776 117.874 118.700 -0.083 0.000 2.069 397 N HA -0.233 4.508 4.740 0.000 0.000 0.191 397 N C 1.534 177.040 175.510 -0.006 0.000 1.031 397 N CA 1.721 54.613 53.050 -0.264 0.000 0.852 397 N CB -0.763 37.668 38.487 -0.092 0.000 1.018 397 N HN 0.281 nan 8.380 nan 0.000 0.423 398 Y N 1.153 121.407 120.300 -0.077 0.000 2.145 398 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 398 Y C 2.800 178.689 175.900 -0.018 0.000 1.145 398 Y CA 1.055 59.158 58.100 0.005 0.000 1.148 398 Y CB -0.310 38.215 38.460 0.107 0.000 0.981 398 Y HN 0.075 nan 8.280 nan 0.000 0.507 399 T N -0.235 114.373 114.554 0.091 0.000 2.788 399 T HA -0.185 4.165 4.350 0.000 0.000 0.268 399 T C 1.944 176.688 174.700 0.073 0.000 1.044 399 T CA 1.116 63.232 62.100 0.027 0.000 1.139 399 T CB -0.441 68.315 68.868 -0.186 0.000 0.867 399 T HN 0.426 nan 8.240 nan 0.000 0.454 400 A N 0.479 123.339 122.820 0.067 0.000 2.209 400 A HA 0.431 4.751 4.320 0.000 0.000 0.212 400 A C 1.942 179.689 177.584 0.271 0.000 1.158 400 A CA 0.996 53.143 52.037 0.184 0.000 0.742 400 A CB -0.928 18.023 19.000 -0.081 0.000 0.790 400 A HN 0.793 nan 8.150 nan 0.000 0.472 401 G N -0.411 108.473 108.800 0.141 0.000 2.147 401 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 401 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 401 G C 0.542 175.522 174.900 0.134 0.000 1.005 401 G CA 0.509 45.717 45.100 0.180 0.000 0.713 401 G HN 1.381 nan 8.290 nan 0.000 0.515 402 I N -3.870 116.676 120.570 -0.040 0.000 4.147 402 I HA 0.575 4.745 4.170 0.000 0.000 0.329 402 I C 1.301 177.293 176.117 -0.209 0.000 1.424 402 I CA 0.482 61.680 61.300 -0.171 0.000 1.127 402 I CB 0.390 38.259 38.000 -0.218 0.000 1.128 402 I HN 0.065 nan 8.210 nan 0.000 0.417 403 G N 1.401 110.073 108.800 -0.213 0.000 2.798 403 G HA2 0.092 4.052 3.960 0.000 0.000 0.200 403 G HA3 0.092 4.052 3.960 0.000 0.000 0.200 403 G C -0.006 174.619 174.900 -0.459 0.000 1.092 403 G CA -0.001 44.949 45.100 -0.249 0.000 0.800 403 G HN 0.324 nan 8.290 nan 0.000 0.566 404 N N 0.573 118.901 118.700 -0.621 0.000 2.392 404 N HA 0.255 4.995 4.740 0.000 0.000 0.283 404 N C 0.331 175.705 175.510 -0.226 0.000 1.003 404 N CA -0.465 52.270 53.050 -0.525 0.000 0.892 404 N CB 1.674 39.728 38.487 -0.721 0.000 1.193 404 N HN -0.102 nan 8.380 nan 0.000 0.487 405 D N 2.575 122.896 120.400 -0.132 0.000 2.143 405 D HA -0.083 4.557 4.640 0.000 0.000 0.230 405 D C -0.124 176.159 176.300 -0.029 0.000 1.058 405 D CA 2.203 56.167 54.000 -0.059 0.000 0.947 405 D CB -0.399 40.383 40.800 -0.030 0.000 1.269 405 D HN 0.856 nan 8.370 nan 0.000 0.498 406 A N 0.458 123.270 122.820 -0.013 0.000 1.822 406 A HA -0.197 4.123 4.320 0.000 0.000 0.430 406 A C 0.479 178.080 177.584 0.028 0.000 0.670 406 A CA 1.120 53.160 52.037 0.005 0.000 0.445 406 A CB -1.211 17.786 19.000 -0.005 0.000 2.517 406 A HN 0.515 nan 8.150 nan 0.000 0.345 407 R N 1.823 122.342 120.500 0.032 0.000 4.609 407 R HA 0.465 4.805 4.340 0.000 0.000 0.235 407 R C -0.286 176.049 176.300 0.058 0.000 1.836 407 R CA 0.292 56.418 56.100 0.044 0.000 1.564 407 R CB 0.261 30.580 30.300 0.033 0.000 1.382 407 R HN 0.594 nan 8.270 nan 0.000 0.776 408 D N 1.195 121.641 120.400 0.076 0.000 2.614 408 D HA 0.009 4.649 4.640 0.000 0.000 0.203 408 D C -1.176 175.210 176.300 0.144 0.000 1.312 408 D CA -0.730 53.331 54.000 0.102 0.000 0.889 408 D CB 0.931 41.771 40.800 0.066 0.000 1.615 408 D HN 0.116 nan 8.370 nan 0.000 0.567 409 F N 3.771 123.743 119.950 0.037 0.000 2.623 409 F HA 0.074 4.601 4.527 -0.000 0.000 0.386 409 F C 0.363 176.226 175.800 0.105 0.000 1.068 409 F CA 0.677 58.710 58.000 0.054 0.000 1.265 409 F CB 0.432 39.448 39.000 0.027 0.000 1.026 409 F HN 0.283 nan 8.300 nan 0.000 0.568 410 R N 6.255 126.427 120.500 -0.547 0.000 2.670 410 R HA 0.490 4.830 4.340 0.000 0.000 0.289 410 R C -1.853 174.131 176.300 -0.527 0.000 0.965 410 R CA -0.596 55.252 56.100 -0.419 0.000 0.899 410 R CB 1.744 31.905 30.300 -0.232 0.000 1.173 410 R HN 0.800 nan 8.270 nan 0.000 0.456 411 Y N 0.584 120.603 120.300 -0.469 0.000 2.662 411 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 411 Y C -2.179 173.652 175.900 -0.116 0.000 1.185 411 Y CA -1.482 56.474 58.100 -0.239 0.000 1.074 411 Y CB 0.630 38.946 38.460 -0.240 0.000 1.330 411 Y HN 0.322 nan 8.280 nan 0.000 0.458 412 F N 2.758 122.717 119.950 0.016 0.000 2.411 412 F HA 0.332 4.859 4.527 -0.000 0.000 0.350 412 F C 0.629 176.575 175.800 0.243 0.000 1.114 412 F CA -0.521 57.480 58.000 0.002 0.000 1.135 412 F CB 1.112 40.145 39.000 0.055 0.000 1.120 412 F HN 0.615 nan 8.300 nan 0.000 0.495 413 N N 4.428 123.252 118.700 0.206 0.000 2.508 413 N HA 0.046 4.786 4.740 0.000 0.000 0.253 413 N C 1.168 176.766 175.510 0.148 0.000 1.145 413 N CA 0.114 53.376 53.050 0.354 0.000 0.973 413 N CB 0.177 38.776 38.487 0.186 0.000 1.305 413 N HN 0.540 nan 8.380 nan 0.000 0.506 414 I N 5.549 126.183 120.570 0.106 0.000 2.113 414 I HA -0.229 3.941 4.170 0.000 0.000 0.242 414 I C -0.533 175.593 176.117 0.016 0.000 1.064 414 I CA 1.496 62.842 61.300 0.076 0.000 1.320 414 I CB -0.969 37.120 38.000 0.149 0.000 1.028 414 I HN 0.504 nan 8.210 nan 0.000 0.406 415 P HA -0.219 nan 4.420 nan 0.000 0.218 415 P C 1.649 178.937 177.300 -0.020 0.000 1.149 415 P CA 1.662 64.774 63.100 0.020 0.000 0.817 415 P CB -0.127 31.601 31.700 0.047 0.000 0.785 416 K N 0.087 120.476 120.400 -0.018 0.000 2.025 416 K HA -0.139 4.181 4.320 0.000 0.000 0.207 416 K C 2.306 178.911 176.600 0.009 0.000 1.049 416 K CA 1.125 57.407 56.287 -0.009 0.000 0.933 416 K CB -0.237 32.282 32.500 0.031 0.000 0.714 416 K HN -0.037 nan 8.250 nan 0.000 0.438 417 Q N 0.459 120.320 119.800 0.101 0.000 2.124 417 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 417 Q C 2.229 178.349 176.000 0.200 0.000 0.977 417 Q CA 1.344 57.289 55.803 0.237 0.000 0.850 417 Q CB -0.293 28.596 28.738 0.253 0.000 0.901 417 Q HN 0.305 nan 8.270 nan 0.000 0.429 418 S N 0.677 116.438 115.700 0.101 0.000 2.348 418 S HA -0.200 4.270 4.470 0.000 0.000 0.221 418 S C 1.903 176.426 174.600 -0.128 0.000 1.033 418 S CA 1.447 59.717 58.200 0.118 0.000 1.010 418 S CB 0.042 63.386 63.200 0.240 0.000 0.891 418 S HN 0.384 nan 8.310 nan 0.000 0.442 419 Q N 0.175 119.682 119.800 -0.489 0.000 2.119 419 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 419 Q C 2.412 178.237 176.000 -0.292 0.000 0.972 419 Q CA 1.442 56.842 55.803 -0.673 0.000 0.847 419 Q CB -0.184 28.231 28.738 -0.538 0.000 0.903 419 Q HN 0.650 nan 8.270 nan 0.000 0.433 420 Q N -0.313 119.357 119.800 -0.217 0.000 2.083 420 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 420 Q C 0.881 176.605 176.000 -0.459 0.000 0.969 420 Q CA 1.233 56.831 55.803 -0.341 0.000 0.838 420 Q CB 0.183 28.666 28.738 -0.425 0.000 0.900 420 Q HN 0.471 nan 8.270 nan 0.000 0.436 421 Y N -0.996 119.263 120.300 -0.069 0.000 2.457 421 Y HA 0.159 4.709 4.550 0.000 0.000 0.263 421 Y C -0.001 175.868 175.900 -0.052 0.000 1.164 421 Y CA 0.104 58.160 58.100 -0.073 0.000 1.274 421 Y CB 0.839 39.242 38.460 -0.095 0.000 1.097 421 Y HN 0.056 nan 8.280 nan 0.000 0.523 422 D N -0.528 119.932 120.400 0.100 0.000 3.060 422 D HA 0.149 4.789 4.640 0.000 0.000 0.326 422 D C -2.055 174.346 176.300 0.168 0.000 1.253 422 D CA -1.752 52.337 54.000 0.148 0.000 0.737 422 D CB 0.571 41.519 40.800 0.248 0.000 1.260 422 D HN -0.094 nan 8.370 nan 0.000 0.542 423 P HA -0.178 nan 4.420 nan 0.000 0.220 423 P C 0.774 178.119 177.300 0.075 0.000 1.144 423 P CA 1.078 64.194 63.100 0.027 0.000 0.800 423 P CB 0.476 32.148 31.700 -0.047 0.000 0.772 424 Q N -1.834 117.999 119.800 0.056 0.000 2.281 424 Q HA 0.217 4.557 4.340 0.000 0.000 0.215 424 Q C 1.575 177.569 176.000 -0.010 0.000 0.867 424 Q CA 0.721 56.533 55.803 0.013 0.000 0.940 424 Q CB -0.025 28.707 28.738 -0.010 0.000 1.111 424 Q HN 0.332 nan 8.270 nan 0.000 0.513 425 G N 1.137 109.952 108.800 0.026 0.000 2.153 425 G HA2 -0.328 3.632 3.960 0.000 0.000 0.252 425 G HA3 -0.328 3.632 3.960 0.000 0.000 0.252 425 G C 0.942 175.820 174.900 -0.037 0.000 0.994 425 G CA 0.979 46.035 45.100 -0.073 0.000 0.698 425 G HN 0.337 nan 8.290 nan 0.000 0.521 426 T N -0.620 113.941 114.554 0.011 0.000 2.674 426 T HA -0.181 4.169 4.350 0.000 0.000 0.265 426 T C 1.842 176.571 174.700 0.048 0.000 1.039 426 T CA 1.913 64.014 62.100 0.002 0.000 1.150 426 T CB -0.257 68.609 68.868 -0.003 0.000 0.864 426 T HN 0.571 nan 8.240 nan 0.000 0.427 427 Y N 1.851 122.160 120.300 0.014 0.000 2.145 427 Y HA -0.073 4.477 4.550 0.000 0.000 0.286 427 Y C 2.050 178.051 175.900 0.168 0.000 1.145 427 Y CA 1.024 59.191 58.100 0.110 0.000 1.148 427 Y CB -0.615 37.914 38.460 0.114 0.000 0.981 427 Y HN 0.117 nan 8.280 nan 0.000 0.507 428 L N -0.098 121.157 121.223 0.054 0.000 2.012 428 L HA -0.278 4.062 4.340 0.000 0.000 0.210 428 L C 2.600 179.396 176.870 -0.123 0.000 1.073 428 L CA 1.887 56.687 54.840 -0.067 0.000 0.748 428 L CB -0.583 41.421 42.059 -0.091 0.000 0.891 428 L HN 0.175 nan 8.230 nan 0.000 0.431 429 R N -1.466 118.965 120.500 -0.115 0.000 2.148 429 R HA -0.160 4.180 4.340 0.000 0.000 0.227 429 R C 2.233 178.460 176.300 -0.121 0.000 1.103 429 R CA 0.859 56.884 56.100 -0.125 0.000 0.983 429 R CB -0.556 29.672 30.300 -0.119 0.000 0.874 429 R HN 0.522 nan 8.270 nan 0.000 0.451 430 H N -0.589 118.317 119.070 -0.273 0.000 2.319 430 H HA -0.179 4.377 4.556 0.000 0.000 0.299 430 H C 1.091 176.050 175.328 -0.616 0.000 1.092 430 H CA 1.658 57.440 56.048 -0.442 0.000 1.302 430 H CB 0.081 29.554 29.762 -0.481 0.000 1.373 430 H HN 0.290 nan 8.280 nan 0.000 0.497 431 W N 0.241 121.352 121.300 -0.315 0.000 2.996 431 W HA 0.250 4.910 4.660 0.000 0.000 0.270 431 W C 0.289 176.681 176.519 -0.212 0.000 1.280 431 W CA -0.114 57.033 57.345 -0.330 0.000 1.549 431 W CB 0.668 29.880 29.460 -0.413 0.000 1.079 431 W HN -0.017 nan 8.180 nan 0.000 0.629 432 L N 1.072 122.283 121.223 -0.020 0.000 2.637 432 L HA 0.278 4.618 4.340 0.000 0.000 0.241 432 L C -1.834 174.985 176.870 -0.085 0.000 1.398 432 L CA -1.525 53.298 54.840 -0.028 0.000 0.895 432 L CB 1.020 43.039 42.059 -0.067 0.000 1.183 432 L HN -0.293 nan 8.230 nan 0.000 0.497 433 P HA -0.239 nan 4.420 nan 0.000 0.217 433 P C 1.425 178.684 177.300 -0.069 0.000 1.148 433 P CA 1.197 64.245 63.100 -0.087 0.000 0.834 433 P CB 0.184 31.836 31.700 -0.080 0.000 0.783 434 E N 0.070 120.246 120.200 -0.041 0.000 2.333 434 E HA -0.149 4.201 4.350 0.000 0.000 0.198 434 E C 1.354 177.912 176.600 -0.071 0.000 1.007 434 E CA 1.051 57.439 56.400 -0.021 0.000 0.845 434 E CB -0.989 28.737 29.700 0.044 0.000 0.766 434 E HN 0.345 nan 8.360 nan 0.000 0.507 435 L N 0.530 121.666 121.223 -0.146 0.000 2.628 435 L HA 0.193 4.533 4.340 0.000 0.000 0.229 435 L C 2.215 178.966 176.870 -0.198 0.000 1.137 435 L CA -0.137 54.573 54.840 -0.216 0.000 0.909 435 L CB -0.070 41.786 42.059 -0.338 0.000 1.137 435 L HN 0.001 nan 8.230 nan 0.000 0.470 436 K N 1.660 121.972 120.400 -0.145 0.000 2.089 436 K HA -0.239 4.081 4.320 0.000 0.000 0.210 436 K C 1.419 177.920 176.600 -0.165 0.000 1.048 436 K CA 2.154 58.359 56.287 -0.137 0.000 0.926 436 K CB -0.129 32.316 32.500 -0.092 0.000 0.714 436 K HN 0.393 nan 8.250 nan 0.000 0.448 437 N N -0.519 118.090 118.700 -0.152 0.000 2.494 437 N HA -0.015 4.725 4.740 0.000 0.000 0.182 437 N C -0.826 174.371 175.510 -0.522 0.000 1.076 437 N CA -0.350 52.579 53.050 -0.201 0.000 0.908 437 N CB 0.107 38.589 38.487 -0.009 0.000 0.967 437 N HN 0.012 nan 8.380 nan 0.000 0.449 438 L N 2.842 123.767 121.223 -0.498 0.000 2.361 438 L HA 0.187 4.527 4.340 0.000 0.000 0.278 438 L C -1.816 174.672 176.870 -0.637 0.000 1.113 438 L CA -2.318 52.089 54.840 -0.720 0.000 0.849 438 L CB -0.106 41.671 42.059 -0.469 0.000 1.155 438 L HN -0.006 nan 8.230 nan 0.000 0.452 439 P HA 0.031 nan 4.420 nan 0.000 0.268 439 P C 0.168 177.273 177.300 -0.324 0.000 1.204 439 P CA -0.407 62.418 63.100 -0.457 0.000 0.768 439 P CB 0.542 31.991 31.700 -0.419 0.000 0.842 440 G N 2.422 111.088 108.800 -0.223 0.000 2.401 440 G HA2 0.021 3.981 3.960 0.000 0.000 0.288 440 G HA3 0.021 3.981 3.960 0.000 0.000 0.288 440 G C 0.445 175.288 174.900 -0.095 0.000 0.917 440 G CA 0.208 45.213 45.100 -0.158 0.000 1.610 440 G HN 0.753 nan 8.290 nan 0.000 0.439 441 D N 1.018 121.359 120.400 -0.098 0.000 1.760 441 D HA -0.127 4.513 4.640 0.000 0.000 0.112 441 D C 1.442 177.710 176.300 -0.053 0.000 1.456 441 D CA -0.112 53.879 54.000 -0.014 0.000 0.564 441 D CB -0.966 39.797 40.800 -0.062 0.000 3.258 441 D HN 0.279 nan 8.370 nan 0.000 0.191 442 K N 1.173 121.477 120.400 -0.161 0.000 2.504 442 K HA 0.165 4.485 4.320 0.000 0.000 0.195 442 K C 2.070 178.505 176.600 -0.275 0.000 1.036 442 K CA 0.386 56.560 56.287 -0.189 0.000 0.984 442 K CB 0.407 32.809 32.500 -0.164 0.000 0.788 442 K HN 0.332 nan 8.250 nan 0.000 0.488 443 I N 0.658 121.021 120.570 -0.345 0.000 2.546 443 I HA -0.220 3.950 4.170 0.000 0.000 0.255 443 I C 1.747 177.592 176.117 -0.453 0.000 1.163 443 I CA 1.037 62.078 61.300 -0.432 0.000 1.457 443 I CB 0.077 37.782 38.000 -0.492 0.000 1.092 443 I HN 0.277 nan 8.210 nan 0.000 0.434 444 H N 0.745 119.681 119.070 -0.224 0.000 2.428 444 H HA 0.059 4.615 4.556 0.000 0.000 0.296 444 H C 0.426 175.541 175.328 -0.355 0.000 1.062 444 H CA 0.828 56.760 56.048 -0.194 0.000 1.350 444 H CB 0.090 29.776 29.762 -0.126 0.000 1.403 444 H HN 0.510 nan 8.280 nan 0.000 0.533 445 Q N 0.923 120.425 119.800 -0.497 0.000 3.075 445 Q HA 0.150 4.490 4.340 0.000 0.000 0.318 445 Q C -2.015 173.304 176.000 -1.135 0.000 0.907 445 Q CA -1.599 53.413 55.803 -1.318 0.000 0.882 445 Q CB 1.666 29.692 28.738 -1.186 0.000 1.386 445 Q HN 0.219 nan 8.270 nan 0.000 0.408 446 P HA -0.189 nan 4.420 nan 0.000 0.220 446 P C 0.656 177.883 177.300 -0.122 0.000 1.144 446 P CA 1.150 64.089 63.100 -0.268 0.000 0.800 446 P CB -0.129 31.520 31.700 -0.085 0.000 0.772 447 W N -0.109 121.203 121.300 0.020 0.000 2.611 447 W HA 0.066 4.726 4.660 0.000 0.000 0.251 447 W C 1.412 177.955 176.519 0.041 0.000 1.265 447 W CA 0.150 57.509 57.345 0.025 0.000 1.295 447 W CB -1.786 27.665 29.460 -0.015 0.000 1.129 447 W HN -0.188 nan 8.180 nan 0.000 0.630 448 L N 1.077 122.185 121.223 -0.192 0.000 2.592 448 L HA 0.200 4.540 4.340 0.000 0.000 0.227 448 L C 0.894 177.765 176.870 0.002 0.000 1.127 448 L CA -0.211 54.596 54.840 -0.056 0.000 0.884 448 L CB -0.466 41.497 42.059 -0.159 0.000 1.065 448 L HN -0.069 nan 8.230 nan 0.000 0.457 449 L N 0.892 122.121 121.223 0.010 0.000 2.455 449 L HA 0.057 4.397 4.340 0.000 0.000 0.272 449 L C 1.063 177.971 176.870 0.063 0.000 1.174 449 L CA -0.123 54.754 54.840 0.061 0.000 0.869 449 L CB 0.696 42.809 42.059 0.090 0.000 1.130 449 L HN 0.215 nan 8.230 nan 0.000 0.474 450 S N 2.398 118.125 115.700 0.046 0.000 2.624 450 S HA 0.342 4.812 4.470 0.000 0.000 0.263 450 S C 1.160 175.768 174.600 0.014 0.000 1.287 450 S CA -0.211 58.004 58.200 0.026 0.000 0.990 450 S CB 1.475 64.677 63.200 0.003 0.000 0.950 450 S HN 0.672 nan 8.310 nan 0.000 0.561 451 A N 1.023 123.848 122.820 0.008 0.000 1.933 451 A HA -0.000 4.320 4.320 0.000 0.000 0.218 451 A C 2.240 179.804 177.584 -0.033 0.000 1.175 451 A CA 1.995 54.032 52.037 0.001 0.000 0.628 451 A CB -1.854 17.148 19.000 0.003 0.000 0.814 451 A HN 0.878 nan 8.150 nan 0.000 0.444 452 T N -0.119 114.400 114.554 -0.058 0.000 2.746 452 T HA -0.134 4.216 4.350 0.000 0.000 0.267 452 T C 1.774 176.359 174.700 -0.190 0.000 1.039 452 T CA 1.682 63.715 62.100 -0.111 0.000 1.142 452 T CB -0.229 68.572 68.868 -0.112 0.000 0.866 452 T HN 0.658 nan 8.240 nan 0.000 0.444 453 E N 0.903 120.994 120.200 -0.182 0.000 2.077 453 E HA -0.147 4.203 4.350 0.000 0.000 0.193 453 E C 2.524 179.063 176.600 -0.102 0.000 0.989 453 E CA 0.955 57.187 56.400 -0.280 0.000 0.800 453 E CB -0.090 29.574 29.700 -0.061 0.000 0.746 453 E HN 0.573 nan 8.360 nan 0.000 0.452 454 Q N 0.521 120.324 119.800 0.005 0.000 2.084 454 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 454 Q C 2.075 178.092 176.000 0.028 0.000 0.978 454 Q CA 1.155 56.998 55.803 0.067 0.000 0.844 454 Q CB -0.069 28.707 28.738 0.062 0.000 0.898 454 Q HN -0.053 nan 8.270 nan 0.000 0.426 455 K N 1.354 121.734 120.400 -0.034 0.000 2.002 455 K HA -0.203 4.117 4.320 0.000 0.000 0.209 455 K C 2.095 178.649 176.600 -0.077 0.000 1.048 455 K CA 1.878 58.138 56.287 -0.045 0.000 0.930 455 K CB -0.144 32.319 32.500 -0.061 0.000 0.714 455 K HN 0.321 nan 8.250 nan 0.000 0.438 456 Q N -1.294 118.387 119.800 -0.198 0.000 2.226 456 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 456 Q C 0.860 176.742 176.000 -0.196 0.000 0.975 456 Q CA 1.197 56.825 55.803 -0.292 0.000 0.866 456 Q CB -0.245 28.157 28.738 -0.558 0.000 0.915 456 Q HN 0.347 nan 8.270 nan 0.000 0.440 457 W N 0.542 121.829 121.300 -0.022 0.000 3.239 457 W HA 0.424 5.084 4.660 0.000 0.000 0.348 457 W C 0.670 177.173 176.519 -0.027 0.000 1.183 457 W CA 0.091 57.418 57.345 -0.030 0.000 1.819 457 W CB 0.214 29.649 29.460 -0.043 0.000 1.091 457 W HN 0.426 nan 8.180 nan 0.000 0.629 458 G N 1.395 110.286 108.800 0.151 0.000 2.249 458 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 458 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 458 G C -0.345 174.611 174.900 0.093 0.000 1.036 458 G CA 0.383 45.541 45.100 0.096 0.000 0.824 458 G HN 0.051 nan 8.290 nan 0.000 0.504 459 V N 0.520 120.502 119.914 0.113 0.000 2.327 459 V HA 0.380 4.500 4.120 0.000 0.000 0.272 459 V C 0.337 176.494 176.094 0.105 0.000 1.019 459 V CA -0.468 61.894 62.300 0.103 0.000 0.814 459 V CB 1.585 33.465 31.823 0.095 0.000 1.040 459 V HN 0.507 nan 8.190 nan 0.000 0.440 460 Q N 4.533 124.389 119.800 0.093 0.000 2.349 460 Q HA 0.482 4.822 4.340 0.000 0.000 0.254 460 Q C -0.543 175.518 176.000 0.102 0.000 0.980 460 Q CA -0.531 55.322 55.803 0.083 0.000 0.924 460 Q CB 0.951 29.726 28.738 0.061 0.000 1.209 460 Q HN 0.695 nan 8.270 nan 0.000 0.445 461 L N 3.843 125.133 121.223 0.112 0.000 2.540 461 L HA 0.047 4.387 4.340 0.000 0.000 0.276 461 L C 1.348 178.267 176.870 0.082 0.000 1.212 461 L CA 1.177 56.092 54.840 0.124 0.000 0.893 461 L CB 0.162 42.300 42.059 0.133 0.000 1.138 461 L HN 1.138 nan 8.230 nan 0.000 0.491 462 G N 2.261 111.096 108.800 0.059 0.000 2.199 462 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 462 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 462 G C 0.434 175.352 174.900 0.030 0.000 0.982 462 G CA 0.295 45.414 45.100 0.032 0.000 0.632 462 G HN 0.469 nan 8.290 nan 0.000 0.529 463 V N -0.276 119.666 119.914 0.047 0.000 3.278 463 V HA 0.193 4.313 4.120 0.000 0.000 0.215 463 V C 1.933 178.061 176.094 0.057 0.000 1.287 463 V CA 1.449 63.776 62.300 0.044 0.000 1.302 463 V CB -0.037 31.813 31.823 0.045 0.000 1.228 463 V HN 0.154 nan 8.190 nan 0.000 0.523 464 D N -1.190 119.261 120.400 0.086 0.000 2.249 464 D HA 0.072 4.712 4.640 0.000 0.000 0.205 464 D C -0.149 176.263 176.300 0.187 0.000 0.962 464 D CA 1.139 55.205 54.000 0.110 0.000 0.860 464 D CB 0.714 41.577 40.800 0.105 0.000 0.955 464 D HN 0.414 nan 8.370 nan 0.000 0.505 465 Y N 0.350 120.669 120.300 0.032 0.000 2.482 465 Y HA 0.272 4.822 4.550 0.000 0.000 0.334 465 Y C -2.564 173.365 175.900 0.049 0.000 1.091 465 Y CA -2.298 55.823 58.100 0.035 0.000 1.027 465 Y CB 2.150 40.627 38.460 0.028 0.000 1.306 465 Y HN -0.244 nan 8.280 nan 0.000 0.446 466 P HA 0.253 nan 4.420 nan 0.000 0.272 466 P C -0.818 176.364 177.300 -0.197 0.000 1.230 466 P CA -0.112 62.795 63.100 -0.323 0.000 0.788 466 P CB 1.305 32.813 31.700 -0.320 0.000 0.949 467 R N 1.252 121.728 120.500 -0.040 0.000 2.577 467 R HA 0.388 4.728 4.340 0.000 0.000 0.269 467 R C -1.964 174.346 176.300 0.016 0.000 1.084 467 R CA -1.747 54.382 56.100 0.047 0.000 1.163 467 R CB -0.704 29.632 30.300 0.060 0.000 1.100 467 R HN 0.388 nan 8.270 nan 0.000 0.547 468 P HA -0.056 nan 4.420 nan 0.000 0.265 468 P C 0.472 177.834 177.300 0.103 0.000 1.193 468 P CA -0.028 63.046 63.100 -0.043 0.000 0.765 468 P CB 0.360 31.856 31.700 -0.341 0.000 0.823 469 C N 2.351 121.801 119.300 0.249 0.000 2.562 469 C HA 0.410 4.870 4.460 0.000 0.000 0.266 469 C C 0.688 175.784 174.990 0.177 0.000 1.382 469 C CA -0.312 58.828 59.018 0.203 0.000 1.742 469 C CB -1.026 26.863 27.740 0.248 0.000 1.812 469 C HN 0.435 nan 8.230 nan 0.000 0.559 470 V N 1.028 121.075 119.914 0.222 0.000 3.167 470 V HA 0.406 4.526 4.120 0.000 0.000 0.293 470 V C -1.676 174.490 176.094 0.119 0.000 1.379 470 V CA -0.482 61.880 62.300 0.102 0.000 1.019 470 V CB 1.864 33.681 31.823 -0.010 0.000 1.115 470 V HN 0.486 nan 8.190 nan 0.000 0.442 471 N N 3.607 122.322 118.700 0.025 0.000 2.444 471 N HA 0.151 4.891 4.740 0.000 0.000 0.271 471 N C 0.486 176.020 175.510 0.040 0.000 1.069 471 N CA -0.056 53.004 53.050 0.017 0.000 0.965 471 N CB 1.207 39.696 38.487 0.002 0.000 1.092 471 N HN 0.736 nan 8.380 nan 0.000 0.476 472 F N 4.047 123.990 119.950 -0.012 0.000 2.046 472 F HA -0.183 4.344 4.527 0.000 0.000 0.297 472 F C 1.988 177.768 175.800 -0.034 0.000 1.123 472 F CA 1.730 59.716 58.000 -0.023 0.000 1.199 472 F CB -0.180 38.843 39.000 0.038 0.000 0.972 472 F HN 0.728 nan 8.300 nan 0.000 0.474 473 H N -1.363 117.803 119.070 0.161 0.000 2.353 473 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 473 H C 2.273 177.535 175.328 -0.111 0.000 1.090 473 H CA 1.321 57.392 56.048 0.037 0.000 1.327 473 H CB -0.187 29.660 29.762 0.141 0.000 1.383 473 H HN 0.273 nan 8.280 nan 0.000 0.508 474 Q N 1.027 120.847 119.800 0.033 0.000 2.084 474 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 474 Q C 2.444 178.350 176.000 -0.156 0.000 0.978 474 Q CA 1.919 57.690 55.803 -0.054 0.000 0.844 474 Q CB -0.088 28.629 28.738 -0.035 0.000 0.898 474 Q HN 0.538 nan 8.270 nan 0.000 0.426 475 S N -0.777 114.792 115.700 -0.219 0.000 2.402 475 S HA -0.067 4.403 4.470 0.000 0.000 0.229 475 S C 2.113 176.489 174.600 -0.372 0.000 1.021 475 S CA 1.182 59.205 58.200 -0.297 0.000 0.974 475 S CB -0.590 62.401 63.200 -0.347 0.000 0.800 475 S HN 0.171 nan 8.310 nan 0.000 0.484 476 V N 2.202 121.837 119.914 -0.465 0.000 2.307 476 V HA -0.125 3.995 4.120 0.000 0.000 0.245 476 V C 2.938 178.777 176.094 -0.425 0.000 1.045 476 V CA 2.262 64.252 62.300 -0.516 0.000 1.024 476 V CB -0.948 30.472 31.823 -0.672 0.000 0.651 476 V HN 0.528 nan 8.190 nan 0.000 0.449 477 E N 0.807 120.812 120.200 -0.325 0.000 2.077 477 E HA -0.175 4.175 4.350 0.000 0.000 0.193 477 E C 2.095 178.491 176.600 -0.339 0.000 0.989 477 E CA 1.701 57.919 56.400 -0.304 0.000 0.800 477 E CB -0.492 29.095 29.700 -0.188 0.000 0.746 477 E HN 0.507 nan 8.360 nan 0.000 0.452 478 A N 0.616 123.259 122.820 -0.295 0.000 1.877 478 A HA -0.162 4.158 4.320 0.000 0.000 0.216 478 A C 2.270 179.639 177.584 -0.358 0.000 1.186 478 A CA 1.952 53.820 52.037 -0.282 0.000 0.620 478 A CB -0.601 18.260 19.000 -0.231 0.000 0.822 478 A HN 0.213 nan 8.150 nan 0.000 0.443 479 R N 0.135 120.401 120.500 -0.390 0.000 2.148 479 R HA -0.074 4.266 4.340 0.000 0.000 0.227 479 R C 2.105 177.994 176.300 -0.685 0.000 1.103 479 R CA 1.787 57.633 56.100 -0.423 0.000 0.983 479 R CB -0.585 29.571 30.300 -0.241 0.000 0.874 479 R HN 0.521 nan 8.270 nan 0.000 0.451 480 R N 0.541 120.457 120.500 -0.975 0.000 2.075 480 R HA -0.047 4.293 4.340 0.000 0.000 0.232 480 R C 1.725 177.585 176.300 -0.733 0.000 1.126 480 R CA 1.884 57.131 56.100 -1.422 0.000 0.963 480 R CB -0.067 29.567 30.300 -1.110 0.000 0.858 480 R HN 0.205 nan 8.270 nan 0.000 0.435 481 K N 0.065 120.166 120.400 -0.498 0.000 2.026 481 K HA -0.134 4.186 4.320 0.000 0.000 0.208 481 K C 0.750 177.166 176.600 -0.307 0.000 1.048 481 K CA 1.033 57.122 56.287 -0.331 0.000 0.929 481 K CB -0.423 31.922 32.500 -0.258 0.000 0.713 481 K HN 0.149 nan 8.250 nan 0.000 0.439 482 I N 2.449 122.801 120.570 -0.363 0.000 2.800 482 I HA -0.080 4.090 4.170 0.000 0.000 0.309 482 I C -0.659 175.233 176.117 -0.375 0.000 1.182 482 I CA 0.696 61.785 61.300 -0.352 0.000 1.794 482 I CB -0.870 36.869 38.000 -0.436 0.000 1.548 482 I HN 0.120 nan 8.210 nan 0.000 0.850 483 E N 0.000 120.081 120.200 -0.198 0.000 2.725 483 E HA 0.000 4.350 4.350 0.000 0.000 0.291 483 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 483 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 483 E HN 0.000 nan 8.360 nan 0.000 0.440