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 1atn_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.022 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 0.000 0.000 0.222 2 E C 1.032 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.071 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.211 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.000 0.000 0.223 3 D C 1.305 177.617 176.300 0.019 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.065 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.145 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.036 0.000 2.085 4 E HA -0.228 4.122 4.350 0.000 0.000 0.194 4 E C 1.353 178.000 176.600 0.078 0.000 0.994 4 E CA 2.192 58.632 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.046 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.974 112.613 114.554 0.055 0.000 2.851 5 T HA -0.034 4.316 4.350 0.000 0.000 0.262 5 T C 1.971 176.766 174.700 0.158 0.000 1.043 5 T CA 1.444 63.582 62.100 0.062 0.000 1.140 5 T CB -0.626 68.243 68.868 0.002 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.857 114.554 0.139 0.000 3.035 6 T HA 0.386 4.736 4.350 0.000 0.000 0.268 6 T C 1.033 175.915 174.700 0.304 0.000 1.109 6 T CA 0.505 62.733 62.100 0.213 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.749 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 0.000 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 52.037 0.167 0.000 0.790 7 A CB 0.034 19.189 19.000 0.258 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.375 123.657 121.223 0.099 0.000 2.344 8 L HA 0.634 4.974 4.340 0.000 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.024 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.278 121.183 119.914 -0.015 0.000 2.482 9 V HA 0.239 4.359 4.120 0.000 0.000 0.295 9 V C -0.811 175.360 176.094 0.130 0.000 1.026 9 V CA -0.548 61.705 62.300 -0.077 0.000 0.856 9 V CB 1.910 33.408 31.823 -0.542 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.422 123.775 119.300 0.088 0.000 2.316 10 C HA 0.653 5.113 4.460 0.000 0.000 0.324 10 C C -0.523 174.556 174.990 0.147 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.262 28.037 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.216 0.000 2.412 11 D HA 0.269 4.909 4.640 0.000 0.000 0.224 11 D C -0.292 176.057 176.300 0.083 0.000 1.093 11 D CA 0.097 54.196 54.000 0.164 0.000 0.850 11 D CB 0.539 41.491 40.800 0.252 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.896 121.642 118.700 0.075 0.000 2.408 12 N HA 0.431 5.171 4.740 0.000 0.000 0.257 12 N C 0.177 175.682 175.510 -0.009 0.000 1.064 12 N CA -0.230 52.830 53.050 0.016 0.000 0.952 12 N CB 1.799 40.323 38.487 0.061 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.048 108.819 108.800 -0.049 0.000 2.644 13 G HA2 0.265 4.225 3.960 0.000 0.000 0.307 13 G HA3 0.265 4.225 3.960 0.000 0.000 0.307 13 G C 0.483 175.364 174.900 -0.032 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.026 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.877 115.700 -0.004 0.000 2.406 14 S HA 0.008 4.478 4.470 0.000 0.000 0.228 14 S C 2.061 176.712 174.600 0.085 0.000 1.020 14 S CA 1.430 59.642 58.200 0.020 0.000 0.965 14 S CB 0.056 63.252 63.200 -0.006 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.068 108.903 108.800 0.057 0.000 2.828 15 G HA2 0.363 4.323 3.960 0.000 0.000 0.201 15 G HA3 0.363 4.323 3.960 0.000 0.000 0.201 15 G C 0.023 174.935 174.900 0.021 0.000 1.102 15 G CA 0.017 45.178 45.100 0.103 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.208 122.410 121.223 -0.035 0.000 2.354 16 L HA 0.639 4.980 4.340 0.000 0.000 0.269 16 L C -0.356 176.391 176.870 -0.205 0.000 1.005 16 L CA -1.168 53.607 54.840 -0.109 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.049 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.168 121.822 119.914 -0.433 0.000 2.539 17 V HA 0.503 4.623 4.120 0.000 0.000 0.292 17 V C -0.178 175.710 176.094 -0.342 0.000 1.045 17 V CA -0.820 61.193 62.300 -0.479 0.000 0.945 17 V CB 1.801 33.051 31.823 -0.955 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.942 123.241 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.199 4.320 0.000 0.000 0.259 18 K C -0.482 176.035 176.600 -0.139 0.000 0.947 18 K CA -0.058 56.095 56.287 -0.225 0.000 0.819 18 K CB 1.976 34.370 32.500 -0.176 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.093 123.764 122.820 -0.248 0.000 2.593 19 A HA 0.960 5.280 4.320 0.000 0.000 0.290 19 A C -0.581 176.942 177.584 -0.102 0.000 1.126 19 A CA -0.203 51.847 52.037 0.021 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.320 107.495 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.464 3.960 0.000 0.000 0.283 20 G HA3 0.504 4.464 3.960 0.000 0.000 0.283 20 G C -1.666 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.056 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.371 121.521 119.950 0.334 0.000 2.443 21 F HA 0.700 5.227 4.527 0.000 0.000 0.335 21 F C 1.014 176.930 175.800 0.193 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.982 124.926 122.820 0.207 0.000 2.520 22 A HA 0.462 4.782 4.320 0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.138 0.000 1.072 22 A CA 0.934 53.004 52.037 0.054 0.000 0.761 22 A CB -0.676 18.354 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.208 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 0.000 0.000 0.202 23 G HA3 -0.170 3.790 3.960 0.000 0.000 0.202 23 G C 0.043 175.035 174.900 0.154 0.000 1.186 23 G CA 0.118 45.285 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.415 121.967 120.400 0.254 0.000 2.364 24 D HA 0.250 4.890 4.640 0.000 0.000 0.236 24 D C 0.595 177.076 176.300 0.301 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.344 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.816 4.640 0.000 0.000 0.208 25 D C 0.179 176.618 176.300 0.231 0.000 0.984 25 D CA 0.489 54.607 54.000 0.195 0.000 0.873 25 D CB 0.683 41.551 40.800 0.113 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.923 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 0.000 0.000 0.293 26 A C -2.714 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.187 0.000 0.685 26 A CB 1.559 20.482 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.046 177.300 -0.710 0.000 1.193 27 P CA 0.104 62.270 63.100 -1.558 0.000 0.763 27 P CB 0.892 31.633 31.700 -1.597 0.000 0.810 28 R N 3.295 123.526 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 0.000 0.000 0.223 28 R C 0.395 176.605 176.300 -0.148 0.000 1.088 28 R CA 1.089 57.087 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.956 4.320 0.000 0.000 0.299 29 A C -1.544 176.040 177.584 0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.966 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.727 122.708 119.914 0.111 0.000 2.623 30 V HA 0.816 4.936 4.120 0.000 0.000 0.304 30 V C -0.968 175.295 176.094 0.282 0.000 1.054 30 V CA -0.483 61.855 62.300 0.062 0.000 0.882 30 V CB 0.864 32.673 31.823 -0.023 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.585 123.519 119.950 -0.027 0.000 2.725 31 F HA 0.826 5.353 4.527 0.000 0.000 0.309 31 F C -3.137 172.647 175.800 -0.027 0.000 1.132 31 F CA -2.420 55.572 58.000 -0.014 0.000 0.957 31 F CB 1.337 40.342 39.000 0.008 0.000 1.286 31 F HN 0.316 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.257 177.003 177.300 -0.066 0.000 1.209 32 P CA 0.016 63.114 63.100 -0.003 0.000 0.776 32 P CB 1.410 33.104 31.700 -0.011 0.000 0.876 33 S N 2.342 117.940 115.700 -0.170 0.000 3.548 33 S HA 0.261 4.731 4.470 0.000 0.000 0.195 33 S C 0.332 174.732 174.600 -0.333 0.000 1.432 33 S CA -0.580 57.490 58.200 -0.216 0.000 1.087 33 S CB -1.275 61.831 63.200 -0.157 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.356 120.736 120.570 -0.317 0.000 2.957 34 I HA 0.671 4.841 4.170 0.000 0.000 0.310 34 I C -0.476 175.514 176.117 -0.212 0.000 1.063 34 I CA -1.278 59.785 61.300 -0.394 0.000 1.033 34 I CB 1.439 39.182 38.000 -0.429 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.556 121.365 119.914 -0.174 0.000 2.532 35 V HA 0.626 4.746 4.120 0.000 0.000 0.294 35 V C 0.208 176.263 176.094 -0.064 0.000 1.036 35 V CA -0.439 61.802 62.300 -0.097 0.000 0.876 35 V CB 1.744 33.515 31.823 -0.086 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.921 108.800 -0.011 0.000 2.371 36 G HA2 0.705 4.665 3.960 0.000 0.000 0.326 36 G HA3 0.705 4.665 3.960 0.000 0.000 0.326 36 G C -0.825 174.115 174.900 0.067 0.000 1.127 36 G CA -0.678 44.433 45.100 0.020 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.280 122.804 120.500 0.041 0.000 2.435 37 R HA 0.437 4.777 4.340 0.000 0.000 0.308 37 R C -2.453 173.871 176.300 0.040 0.000 0.975 37 R CA -2.337 53.786 56.100 0.039 0.000 0.867 37 R CB 1.889 32.192 30.300 0.006 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.051 177.300 -0.020 0.000 1.199 38 P CA 0.123 63.255 63.100 0.054 0.000 0.763 38 P CB 0.776 32.540 31.700 0.107 0.000 0.790 39 R N 2.026 122.484 120.500 -0.070 0.000 2.241 39 R HA -0.069 4.271 4.340 0.000 0.000 0.224 39 R C 0.240 176.232 176.300 -0.514 0.000 1.101 39 R CA 1.052 56.994 56.100 -0.264 0.000 0.995 39 R CB -0.367 29.742 30.300 -0.318 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.943 119.070 0.019 0.000 2.928 40 H HA 0.237 4.793 4.556 0.000 0.000 0.371 40 H C -0.648 174.693 175.328 0.021 0.000 1.186 40 H CA -0.888 55.169 56.048 0.016 0.000 1.134 40 H CB 1.191 30.960 29.762 0.012 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.113 121.000 119.800 0.145 0.000 2.261 41 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 41 Q C 0.276 176.323 176.000 0.079 0.000 0.915 41 Q CA -0.094 55.761 55.803 0.087 0.000 0.915 41 Q CB 1.701 30.474 28.738 0.059 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.572 108.800 0.065 0.000 2.324 42 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 42 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 42 G C -1.407 173.527 174.900 0.056 0.000 1.297 42 G CA -0.124 45.007 45.100 0.052 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.790 117.153 119.914 0.048 0.000 3.130 43 V HA 0.901 5.021 4.120 0.000 0.000 0.310 43 V C 0.017 176.141 176.094 0.050 0.000 1.158 43 V CA -1.355 60.978 62.300 0.054 0.000 1.029 43 V CB 2.005 33.852 31.823 0.039 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.478 121.115 119.600 0.062 0.000 2.291 44 M HA 0.458 4.938 4.480 0.000 0.000 0.324 44 M C -0.038 176.284 176.300 0.036 0.000 1.148 44 M CA -0.654 54.675 55.300 0.048 0.000 1.104 44 M CB 1.332 33.968 32.600 0.061 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.515 122.445 119.914 0.026 0.000 2.434 45 V HA 0.257 4.377 4.120 0.000 0.000 0.281 45 V C 1.294 177.402 176.094 0.022 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.352 31.480 31.823 0.015 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 0.000 0.000 0.235 46 G HA3 -0.236 3.724 3.960 0.000 0.000 0.235 46 G C -0.119 174.794 174.900 0.021 0.000 0.997 46 G CA 0.205 45.316 45.100 0.019 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.618 119.600 0.028 0.000 2.494 47 M HA 0.682 5.162 4.480 0.000 0.000 0.300 47 M C 1.100 177.413 176.300 0.022 0.000 1.189 47 M CA 0.495 55.812 55.300 0.029 0.000 0.982 47 M CB 1.423 34.050 32.600 0.046 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.100 108.707 108.800 0.012 0.000 2.522 48 G HA2 0.320 4.280 3.960 0.000 0.000 0.304 48 G HA3 0.320 4.280 3.960 0.000 0.000 0.304 48 G C -0.814 174.089 174.900 0.005 0.000 1.210 48 G CA -0.609 44.494 45.100 0.005 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.209 120.010 119.800 0.002 0.000 2.286 49 Q HA 0.071 4.412 4.340 0.000 0.000 0.290 49 Q C -0.226 175.753 176.000 -0.036 0.000 1.049 49 Q CA 0.813 56.616 55.803 0.001 0.000 0.923 49 Q CB 0.867 29.606 28.738 0.002 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.703 123.072 120.400 -0.052 0.000 2.345 50 K HA 0.089 4.409 4.320 0.000 0.000 0.255 50 K C 0.436 176.962 176.600 -0.123 0.000 0.934 50 K CA -0.320 55.868 56.287 -0.166 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.371 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.410 120.728 120.400 -0.137 0.000 2.289 51 D HA -0.045 4.595 4.640 0.000 0.000 0.207 51 D C 0.272 176.522 176.300 -0.084 0.000 0.966 51 D CA 0.348 54.298 54.000 -0.084 0.000 0.868 51 D CB 0.638 41.395 40.800 -0.073 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.772 113.819 115.700 -0.181 0.000 2.565 52 S HA 0.534 5.004 4.470 0.000 0.000 0.269 52 S C -2.243 172.200 174.600 -0.261 0.000 1.153 52 S CA -0.729 57.396 58.200 -0.126 0.000 0.835 52 S CB 1.076 64.216 63.200 -0.100 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.492 120.751 120.300 -0.068 0.000 2.524 53 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 53 Y C -0.549 175.268 175.900 -0.139 0.000 1.005 53 Y CA -0.553 57.494 58.100 -0.088 0.000 1.025 53 Y CB 2.162 40.580 38.460 -0.071 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.872 121.754 119.914 -0.054 0.000 2.841 54 V HA 0.796 4.916 4.120 0.000 0.000 0.310 54 V C 0.318 176.248 176.094 -0.273 0.000 1.090 54 V CA -0.253 61.916 62.300 -0.217 0.000 0.930 54 V CB 1.319 32.917 31.823 -0.376 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.938 112.675 108.800 -0.105 0.000 2.531 55 G HA2 -0.291 3.669 3.960 0.000 0.000 0.274 55 G HA3 -0.291 3.669 3.960 0.000 0.000 0.274 55 G C 0.367 175.265 174.900 -0.004 0.000 1.159 55 G CA 0.951 46.080 45.100 0.049 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.580 120.982 120.400 0.003 0.000 2.149 56 D HA 0.110 4.750 4.640 0.000 0.000 0.201 56 D C 2.196 178.478 176.300 -0.030 0.000 0.972 56 D CA 1.315 55.313 54.000 -0.002 0.000 0.835 56 D CB -0.029 40.777 40.800 0.010 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.160 120.346 120.200 -0.022 0.000 2.204 57 E HA -0.138 4.212 4.350 0.000 0.000 0.195 57 E C 1.982 178.495 176.600 -0.145 0.000 0.990 57 E CA 0.644 57.022 56.400 -0.037 0.000 0.821 57 E CB 0.010 29.783 29.700 0.122 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.602 123.373 122.820 -0.081 0.000 1.970 58 A HA -0.170 4.150 4.320 0.000 0.000 0.216 58 A C 2.046 179.561 177.584 -0.115 0.000 1.170 58 A CA 1.050 53.023 52.037 -0.107 0.000 0.645 58 A CB -0.161 18.802 19.000 -0.062 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.786 120.535 119.800 -0.085 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 59 Q C 2.336 178.296 176.000 -0.067 0.000 0.971 59 Q CA 2.428 58.193 55.803 -0.063 0.000 0.833 59 Q CB -0.481 28.236 28.738 -0.035 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.346 115.310 115.700 -0.074 0.000 2.399 60 S HA -0.123 4.347 4.470 0.000 0.000 0.231 60 S C 1.259 175.798 174.600 -0.103 0.000 1.022 60 S CA 1.155 59.311 58.200 -0.073 0.000 0.983 60 S CB -0.203 62.958 63.200 -0.066 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.251 121.550 120.400 -0.169 0.000 2.570 61 K HA 0.232 4.553 4.320 0.000 0.000 0.210 61 K C 1.686 178.195 176.600 -0.151 0.000 1.048 61 K CA -0.247 55.919 56.287 -0.201 0.000 1.167 61 K CB 0.227 32.489 32.500 -0.396 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.108 120.500 -0.096 0.000 2.152 62 R HA -0.069 4.271 4.340 0.000 0.000 0.232 62 R C 1.801 178.080 176.300 -0.035 0.000 1.117 62 R CA 1.494 57.556 56.100 -0.063 0.000 0.981 62 R CB -0.612 29.666 30.300 -0.036 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.456 111.239 108.800 -0.029 0.000 2.448 63 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 63 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 63 G C 1.472 176.380 174.900 0.013 0.000 1.127 63 G CA 0.928 46.025 45.100 -0.005 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.181 118.389 120.570 0.001 0.000 3.976 64 I HA 0.491 4.661 4.170 0.000 0.000 0.337 64 I C -0.150 175.986 176.117 0.032 0.000 1.359 64 I CA -0.388 60.943 61.300 0.052 0.000 1.098 64 I CB 0.180 38.213 38.000 0.054 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.587 121.807 121.223 -0.005 0.000 2.309 65 L HA 0.643 4.983 4.340 0.000 0.000 0.261 65 L C -0.281 176.582 176.870 -0.011 0.000 1.021 65 L CA -0.849 53.987 54.840 -0.006 0.000 0.823 65 L CB 2.032 44.082 42.059 -0.016 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.161 114.387 114.554 -0.010 0.000 2.756 66 T HA 0.560 4.910 4.350 0.000 0.000 0.290 66 T C -0.228 174.467 174.700 -0.008 0.000 0.985 66 T CA -0.633 61.463 62.100 -0.008 0.000 0.955 66 T CB 0.685 69.546 68.868 -0.013 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.459 121.223 -0.005 0.000 2.349 67 L HA 0.481 4.821 4.340 0.000 0.000 0.275 67 L C 0.438 177.306 176.870 -0.002 0.000 1.115 67 L CA -0.325 54.499 54.840 -0.026 0.000 0.820 67 L CB 0.847 42.893 42.059 -0.022 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.969 123.336 120.400 -0.054 0.000 2.501 68 K HA 0.381 4.701 4.320 0.000 0.000 0.252 68 K C -1.610 174.947 176.600 -0.071 0.000 0.934 68 K CA -0.652 55.636 56.287 0.002 0.000 0.797 68 K CB 2.253 34.748 32.500 -0.009 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.224 122.485 120.300 -0.065 0.000 2.518 69 Y HA 0.173 4.723 4.550 0.000 0.000 0.344 69 Y C -1.666 174.164 175.900 -0.116 0.000 0.982 69 Y CA -1.911 56.138 58.100 -0.085 0.000 1.234 69 Y CB 0.924 39.341 38.460 -0.072 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.961 177.300 -0.181 0.000 1.145 70 P CA 1.431 64.437 63.100 -0.157 0.000 0.795 70 P CB 0.414 31.965 31.700 -0.249 0.000 0.775 71 I N -0.058 120.448 120.570 -0.107 0.000 2.405 71 I HA 0.180 4.350 4.170 0.000 0.000 0.280 71 I C 0.701 176.787 176.117 -0.052 0.000 1.027 71 I CA -0.602 60.632 61.300 -0.110 0.000 1.161 71 I CB 1.274 39.207 38.000 -0.111 0.000 1.300 71 I HN -0.107 nan 8.210 nan 0.000 0.463 75 I N 2.335 122.899 120.570 -0.010 0.000 2.385 75 I HA 0.451 4.621 4.170 0.000 0.000 0.294 75 I C 0.241 176.291 176.117 -0.111 0.000 0.988 75 I CA -1.362 59.925 61.300 -0.023 0.000 1.265 75 I CB 1.383 39.388 38.000 0.009 0.000 1.388 75 I HN -0.041 nan 8.210 nan 0.000 0.480 76 I N 5.635 126.078 120.570 -0.212 0.000 2.436 76 I HA 0.024 4.194 4.170 0.000 0.000 0.289 76 I C 1.313 177.139 176.117 -0.486 0.000 1.083 76 I CA 0.407 61.411 61.300 -0.494 0.000 1.372 76 I CB 0.526 37.942 38.000 -0.973 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.895 114.554 -0.365 0.000 3.039 77 T HA 0.039 4.389 4.350 0.000 0.000 0.250 77 T C 0.602 175.150 174.700 -0.254 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.222 0.000 1.125 77 T CB -0.065 68.731 68.868 -0.120 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.162 118.338 118.700 -0.333 0.000 2.483 78 N HA 0.229 4.969 4.740 0.000 0.000 0.267 78 N C -0.596 174.736 175.510 -0.297 0.000 0.998 78 N CA -0.698 52.223 53.050 -0.216 0.000 0.918 78 N CB 0.742 39.165 38.487 -0.106 0.000 1.215 78 N HN 0.123 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.647 121.300 -0.008 0.000 2.584 79 W HA 0.034 4.694 4.660 0.000 0.000 0.264 79 W C 1.976 178.502 176.519 0.010 0.000 1.264 79 W CA 0.109 57.457 57.345 0.006 0.000 1.306 79 W CB 0.231 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.622 121.118 120.400 0.159 0.000 2.091 80 D HA -0.181 4.459 4.640 0.000 0.000 0.199 80 D C 1.075 177.400 176.300 0.042 0.000 0.980 80 D CA 1.534 55.596 54.000 0.104 0.000 0.831 80 D CB -0.208 40.637 40.800 0.075 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.014 120.375 120.400 -0.018 0.000 2.264 81 D HA -0.105 4.535 4.640 0.000 0.000 0.208 81 D C 1.895 178.107 176.300 -0.148 0.000 0.966 81 D CA 0.484 54.441 54.000 -0.072 0.000 0.864 81 D CB -0.178 40.566 40.800 -0.093 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.933 119.600 -0.229 0.000 2.160 82 M HA -0.047 4.433 4.480 0.000 0.000 0.264 82 M C 1.879 177.931 176.300 -0.413 0.000 1.073 82 M CA 1.322 56.324 55.300 -0.498 0.000 1.142 82 M CB -0.148 32.029 32.600 -0.705 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.234 119.970 120.200 0.007 0.000 2.160 83 E HA -0.259 4.092 4.350 0.000 0.000 0.195 83 E C 1.853 178.694 176.600 0.402 0.000 0.991 83 E CA 1.353 58.012 56.400 0.432 0.000 0.810 83 E CB -0.013 29.924 29.700 0.394 0.000 0.742 83 E HN 0.504 nan 8.360 nan 0.000 0.466 84 K N 0.197 120.698 120.400 0.168 0.000 2.026 84 K HA -0.120 4.200 4.320 0.000 0.000 0.208 84 K C 2.209 178.905 176.600 0.161 0.000 1.048 84 K CA 1.608 57.982 56.287 0.145 0.000 0.929 84 K CB -0.125 32.392 32.500 0.028 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.305 120.265 120.570 -0.000 0.000 2.286 85 I HA -0.286 3.884 4.170 0.000 0.000 0.248 85 I C 2.081 178.251 176.117 0.088 0.000 1.115 85 I CA 0.949 62.257 61.300 0.013 0.000 1.392 85 I CB -0.320 37.567 38.000 -0.189 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.845 122.156 121.300 0.019 0.000 2.355 86 W HA -0.204 4.456 4.660 0.000 0.000 0.309 86 W C 2.680 178.953 176.519 -0.409 0.000 1.206 86 W CA 1.625 58.763 57.345 -0.344 0.000 1.284 86 W CB -1.380 27.867 29.460 -0.355 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.871 119.070 0.340 0.000 2.319 87 H HA -0.265 4.291 4.556 0.000 0.000 0.297 87 H C 2.304 177.856 175.328 0.373 0.000 1.097 87 H CA 2.697 59.061 56.048 0.528 0.000 1.285 87 H CB -0.444 29.674 29.762 0.593 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.635 118.661 119.070 0.377 0.000 2.352 88 H HA -0.119 4.437 4.556 0.000 0.000 0.299 88 H C 2.049 177.422 175.328 0.075 0.000 1.097 88 H CA 2.342 58.520 56.048 0.216 0.000 1.311 88 H CB -0.292 29.548 29.762 0.130 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.654 114.554 0.030 0.000 2.737 89 T HA -0.124 4.226 4.350 0.000 0.000 0.265 89 T C 1.657 176.248 174.700 -0.182 0.000 1.038 89 T CA 1.485 63.549 62.100 -0.060 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.087 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.468 120.305 119.950 -0.188 0.000 2.060 90 F HA 0.086 4.613 4.527 0.000 0.000 0.295 90 F C 2.247 177.840 175.800 -0.344 0.000 1.120 90 F CA 0.396 58.160 58.000 -0.394 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.719 0.000 0.986 90 F HN 0.134 nan 8.300 nan 0.000 0.470 91 Y N -0.098 120.229 120.300 0.046 0.000 2.337 91 Y HA -0.050 4.501 4.550 0.000 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.055 0.000 1.123 91 Y CA 1.264 59.355 58.100 -0.014 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.053 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.277 117.415 118.700 -0.014 0.000 2.571 92 N HA -0.050 4.690 4.740 0.000 0.000 0.195 92 N C 1.515 176.892 175.510 -0.221 0.000 1.040 92 N CA 0.406 53.365 53.050 -0.150 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.328 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.256 121.242 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.338 4.350 0.000 0.000 0.191 93 E C 1.800 178.341 176.600 -0.098 0.000 0.991 93 E CA 0.929 57.173 56.400 -0.261 0.000 0.802 93 E CB -0.081 29.434 29.700 -0.308 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 0.000 0.000 0.223 94 L C 0.558 177.473 176.870 0.075 0.000 1.113 94 L CA -0.000 54.848 54.840 0.015 0.000 0.861 94 L CB -0.012 41.988 42.059 -0.098 0.000 1.012 94 L HN 0.059 nan 8.230 nan 0.000 0.461 95 R N -0.074 120.444 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.000 0.000 0.299 95 R C -0.029 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.816 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.985 116.935 119.914 0.011 0.000 2.973 96 V HA 0.843 4.963 4.120 0.000 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.508 61.774 62.300 -0.031 0.000 1.021 96 V CB 1.886 33.579 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.288 126.104 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 0.000 0.000 0.298 97 A C -1.084 176.410 177.584 -0.149 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.605 19.652 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.691 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.784 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.167 31.700 -1.226 0.000 0.787 99 E N 1.067 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.208 4.350 0.000 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.715 57.084 56.400 -0.051 0.000 0.880 99 E CB -0.569 29.134 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.721 120.876 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.413 4.350 0.000 0.000 0.211 100 E C -0.535 175.852 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.176 0.000 1.119 100 E CB -0.122 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.498 120.465 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.964 4.556 0.000 0.000 0.344 101 H C -2.580 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.717 54.224 56.048 -0.178 0.000 1.216 101 H CB 2.313 31.982 29.762 -0.155 0.000 1.529 101 H HN 0.035 nan 8.280 nan 0.000 0.519 102 P HA 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.669 177.300 -0.249 0.000 1.216 102 P CA -0.102 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.743 31.779 31.700 -1.106 0.000 0.881 103 T N 3.554 118.048 114.554 -0.099 0.000 2.833 103 T HA 0.415 4.765 4.350 0.000 0.000 0.297 103 T C -0.386 174.491 174.700 0.295 0.000 1.015 103 T CA -0.436 61.698 62.100 0.058 0.000 0.963 103 T CB 0.221 69.042 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.459 126.876 121.223 0.324 0.000 2.264 104 L HA 0.629 4.969 4.340 0.000 0.000 0.289 104 L C -1.043 175.885 176.870 0.096 0.000 1.044 104 L CA -0.540 54.456 54.840 0.260 0.000 0.807 104 L CB 0.320 42.432 42.059 0.090 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.542 124.814 121.223 0.080 0.000 2.331 105 L HA 0.688 5.028 4.340 0.000 0.000 0.268 105 L C 0.119 177.012 176.870 0.038 0.000 1.015 105 L CA -0.713 54.150 54.840 0.038 0.000 0.807 105 L CB 2.184 44.244 42.059 0.001 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.442 114.554 0.056 0.000 2.908 106 T HA 0.647 4.997 4.350 0.000 0.000 0.290 106 T C -0.724 174.009 174.700 0.055 0.000 1.034 106 T CA -0.812 61.311 62.100 0.038 0.000 1.010 106 T CB 2.193 71.082 68.868 0.036 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.297 120.200 0.027 0.000 2.393 107 E HA 0.733 5.083 4.350 0.000 0.000 0.265 107 E C -0.607 175.992 176.600 -0.001 0.000 0.941 107 E CA -1.641 54.781 56.400 0.038 0.000 0.801 107 E CB 1.676 31.405 29.700 0.049 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.816 122.820 -0.002 0.000 2.287 108 A HA 0.383 4.703 4.320 0.000 0.000 0.273 108 A C -1.756 175.761 177.584 -0.113 0.000 1.091 108 A CA -1.358 50.646 52.037 -0.056 0.000 0.817 108 A CB -0.148 18.852 19.000 -0.000 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.448 177.300 -0.124 0.000 1.165 109 P CA 1.618 64.551 63.100 -0.279 0.000 0.922 109 P CB 0.031 31.352 31.700 -0.632 0.000 0.794 110 L N -2.405 118.790 121.223 -0.048 0.000 3.100 110 L HA 0.274 4.614 4.340 0.000 0.000 0.259 110 L C 0.256 177.147 176.870 0.036 0.000 1.316 110 L CA -0.697 54.145 54.840 0.003 0.000 0.992 110 L CB -0.406 41.669 42.059 0.025 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.290 121.011 118.700 0.035 0.000 2.440 111 N HA 0.085 4.825 4.740 0.000 0.000 0.265 111 N C -2.309 173.253 175.510 0.086 0.000 1.239 111 N CA -1.022 52.068 53.050 0.067 0.000 0.909 111 N CB 0.594 39.124 38.487 0.071 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.756 177.300 0.063 0.000 1.183 112 P CA 0.100 63.247 63.100 0.079 0.000 0.761 112 P CB 0.467 32.217 31.700 0.083 0.000 0.785 113 K N 2.952 123.366 120.400 0.022 0.000 2.144 113 K HA -0.278 4.042 4.320 0.000 0.000 0.209 113 K C 1.803 178.245 176.600 -0.264 0.000 1.047 113 K CA 2.071 58.262 56.287 -0.160 0.000 0.927 113 K CB -0.570 31.739 32.500 -0.319 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.558 124.304 122.820 -0.123 0.000 1.969 114 A HA -0.162 4.158 4.320 0.000 0.000 0.218 114 A C 1.721 179.280 177.584 -0.042 0.000 1.169 114 A CA 1.593 53.575 52.037 -0.090 0.000 0.635 114 A CB -0.358 18.616 19.000 -0.042 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.453 118.292 118.700 0.074 0.000 2.171 115 N HA -0.091 4.649 4.740 0.000 0.000 0.184 115 N C 1.803 177.429 175.510 0.193 0.000 1.021 115 N CA 1.328 54.516 53.050 0.229 0.000 0.854 115 N CB -0.399 38.327 38.487 0.398 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.804 120.500 0.147 0.000 2.081 116 R HA -0.055 4.285 4.340 0.000 0.000 0.235 116 R C 1.453 177.816 176.300 0.105 0.000 1.131 116 R CA 1.306 57.496 56.100 0.151 0.000 0.960 116 R CB 0.011 30.428 30.300 0.195 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.042 120.184 120.200 0.044 0.000 2.110 117 E HA -0.218 4.132 4.350 0.000 0.000 0.193 117 E C 1.876 178.466 176.600 -0.017 0.000 0.988 117 E CA 1.053 57.472 56.400 0.032 0.000 0.804 117 E CB 0.040 29.727 29.700 -0.022 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.601 121.926 120.400 -0.125 0.000 2.031 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 2.171 178.674 176.600 -0.163 0.000 1.049 118 K CA 1.371 57.469 56.287 -0.314 0.000 0.939 118 K CB -0.196 31.778 32.500 -0.877 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.288 118.352 119.600 0.067 0.000 2.460 119 M HA -0.038 4.443 4.480 0.000 0.000 0.263 119 M C 1.019 177.334 176.300 0.025 0.000 1.071 119 M CA 1.661 57.121 55.300 0.267 0.000 1.096 119 M CB -0.473 32.408 32.600 0.469 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.669 115.214 114.554 -0.016 0.000 2.894 120 T HA -0.097 4.253 4.350 0.000 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.299 63.331 62.100 -0.114 0.000 1.141 120 T CB -0.216 68.648 68.868 -0.006 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.974 120.756 119.800 -0.030 0.000 2.077 121 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 121 Q C 2.201 178.225 176.000 0.040 0.000 0.989 121 Q CA 1.644 57.475 55.803 0.047 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.061 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.046 120.651 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 0.000 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.402 61.779 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.552 119.600 0.006 0.000 2.064 123 M HA -0.154 4.326 4.480 0.000 0.000 0.260 123 M C 2.366 178.605 176.300 -0.103 0.000 1.073 123 M CA 2.094 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.436 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.597 120.482 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 0.000 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.130 59.052 58.000 -0.130 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.274 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.452 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.738 29.700 0.176 0.000 0.797 125 E HN 0.428 nan 8.360 nan 0.000 0.482 126 T N -2.457 112.091 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 0.000 0.000 0.249 126 T C 1.284 175.850 174.700 -0.223 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.094 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.845 121.854 119.950 0.099 0.000 2.717 127 F HA 0.400 4.927 4.527 0.000 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.647 57.380 58.000 0.046 0.000 1.361 127 F CB -0.449 38.550 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.847 119.647 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 0.000 0.000 0.249 128 N C -0.636 174.924 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.138 0.000 0.707 128 N CB -1.439 37.114 38.487 0.109 0.000 0.937 128 N HN 0.108 nan 8.380 nan 0.000 0.545 129 V N -2.042 117.890 119.914 0.031 0.000 2.881 129 V HA 0.421 4.541 4.120 0.000 0.000 0.303 129 V C -0.486 175.646 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.859 32.539 31.823 -0.239 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.159 0.000 1.153 130 P CA 2.122 65.244 63.100 0.036 0.000 0.853 130 P CB 0.284 31.936 31.700 -0.082 0.000 0.788 131 A N -1.398 121.472 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 0.000 0.000 0.293 131 A C -0.734 176.887 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.151 20.152 19.000 0.002 0.000 1.279 131 A HN 0.105 nan 8.150 nan 0.000 0.411 132 M N -0.454 119.320 119.600 0.291 0.000 3.079 132 M HA 0.931 5.412 4.480 0.000 0.000 0.277 132 M C -1.067 175.590 176.300 0.596 0.000 1.317 132 M CA -0.708 54.779 55.300 0.313 0.000 0.793 132 M CB 1.389 33.871 32.600 -0.197 0.000 1.690 132 M HN 1.187 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.626 120.300 0.259 0.000 2.457 133 Y HA 0.648 5.198 4.550 0.000 0.000 0.322 133 Y C -2.363 173.580 175.900 0.073 0.000 1.218 133 Y CA -1.094 57.095 58.100 0.148 0.000 1.116 133 Y CB 1.678 40.181 38.460 0.071 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.704 125.374 119.914 -0.406 0.000 2.350 134 V HA 0.819 4.939 4.120 0.000 0.000 0.285 134 V C 0.031 175.912 176.094 -0.355 0.000 1.014 134 V CA -0.207 61.952 62.300 -0.234 0.000 0.831 134 V CB 0.927 32.666 31.823 -0.140 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.523 122.820 -0.112 0.000 2.293 135 A HA 0.832 5.152 4.320 0.000 0.000 0.302 135 A C -0.329 177.226 177.584 -0.049 0.000 1.119 135 A CA -0.549 51.460 52.037 -0.047 0.000 0.823 135 A CB 0.540 19.575 19.000 0.058 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.217 121.757 120.570 -0.049 0.000 2.472 136 I HA 0.061 4.231 4.170 0.000 0.000 0.290 136 I C 1.432 177.522 176.117 -0.044 0.000 1.016 136 I CA 0.010 61.277 61.300 -0.055 0.000 1.348 136 I CB 1.324 39.280 38.000 -0.074 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.200 123.971 119.800 -0.047 0.000 1.993 137 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 137 Q C 2.231 178.216 176.000 -0.025 0.000 0.984 137 Q CA 2.001 57.788 55.803 -0.025 0.000 0.837 137 Q CB -0.272 28.454 28.738 -0.020 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.230 122.820 -0.053 0.000 1.997 138 A HA -0.196 4.124 4.320 0.000 0.000 0.221 138 A C 2.331 179.904 177.584 -0.018 0.000 1.172 138 A CA 1.660 53.674 52.037 -0.038 0.000 0.645 138 A CB -0.834 18.126 19.000 -0.067 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.680 119.914 -0.028 0.000 2.427 139 V HA -0.225 3.896 4.120 0.000 0.000 0.248 139 V C 2.473 178.588 176.094 0.035 0.000 1.051 139 V CA 1.870 64.164 62.300 -0.010 0.000 1.048 139 V CB -0.653 31.151 31.823 -0.033 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.685 120.556 121.223 0.031 0.000 2.156 140 L HA -0.080 4.260 4.340 0.000 0.000 0.208 140 L C 2.595 179.516 176.870 0.086 0.000 1.095 140 L CA 1.098 55.982 54.840 0.073 0.000 0.770 140 L CB -0.561 41.512 42.059 0.023 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.932 115.700 0.051 0.000 2.368 141 S HA -0.162 4.308 4.470 0.000 0.000 0.225 141 S C 1.890 176.512 174.600 0.037 0.000 1.030 141 S CA 1.184 59.408 58.200 0.041 0.000 0.999 141 S CB -0.238 62.979 63.200 0.028 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.542 121.794 121.223 0.047 0.000 2.012 142 L HA -0.107 4.233 4.340 0.000 0.000 0.210 142 L C 2.072 178.975 176.870 0.055 0.000 1.073 142 L CA 1.788 56.654 54.840 0.044 0.000 0.748 142 L CB -0.750 41.336 42.059 0.044 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.027 120.305 120.300 -0.035 0.000 2.242 143 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.038 0.000 1.137 143 Y CA 1.281 59.356 58.100 -0.042 0.000 1.181 143 Y CB -0.586 37.842 38.460 -0.053 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.962 122.820 -0.192 0.000 2.125 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.119 179.604 177.584 -0.164 0.000 1.156 144 A CA 1.464 53.373 52.037 -0.214 0.000 0.671 144 A CB -1.027 17.938 19.000 -0.059 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.822 113.808 115.700 -0.116 0.000 2.622 145 S HA 0.423 4.893 4.470 0.000 0.000 0.236 145 S C 1.332 175.874 174.600 -0.097 0.000 0.956 145 S CA 0.888 59.039 58.200 -0.080 0.000 0.971 145 S CB -0.543 62.635 63.200 -0.037 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.389 111.085 108.800 -0.175 0.000 2.498 146 G HA2 -0.353 3.607 3.960 0.000 0.000 0.229 146 G HA3 -0.353 3.607 3.960 0.000 0.000 0.229 146 G C 0.348 175.193 174.900 -0.092 0.000 1.156 146 G CA 0.175 45.178 45.100 -0.162 0.000 0.680 146 G HN 0.931 nan 8.290 nan 0.000 0.512 147 R N 0.437 120.915 120.500 -0.037 0.000 2.574 147 R HA 0.667 5.007 4.340 0.000 0.000 0.266 147 R C 1.117 177.450 176.300 0.055 0.000 1.157 147 R CA 0.599 56.702 56.100 0.005 0.000 1.187 147 R CB 0.349 30.645 30.300 -0.007 0.000 1.179 147 R HN 0.500 nan 8.270 nan 0.000 0.600 148 T N -3.824 110.740 114.554 0.017 0.000 2.975 148 T HA 0.166 4.516 4.350 0.000 0.000 0.261 148 T C 0.023 174.683 174.700 -0.066 0.000 0.984 148 T CA -0.191 61.908 62.100 -0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.000 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.010 0.000 2.315 150 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 150 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.436 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.824 4.170 0.000 0.000 0.289 151 I C -0.829 175.280 176.117 -0.014 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.754 38.000 -0.060 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.789 119.914 -0.014 0.000 2.407 152 V HA 0.271 4.391 4.120 0.000 0.000 0.278 152 V C -0.111 175.989 176.094 0.010 0.000 1.037 152 V CA -0.581 61.719 62.300 -0.000 0.000 0.900 152 V CB 1.488 33.308 31.823 -0.005 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.915 126.151 121.223 0.022 0.000 2.255 153 L HA 0.585 4.925 4.340 0.000 0.000 0.289 153 L C -0.507 176.381 176.870 0.030 0.000 1.046 153 L CA 0.266 55.125 54.840 0.030 0.000 0.816 153 L CB 0.914 42.996 42.059 0.038 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.895 123.323 120.400 0.047 0.000 2.308 154 D HA 0.504 5.144 4.640 0.000 0.000 0.242 154 D C -1.421 174.909 176.300 0.050 0.000 1.059 154 D CA 0.020 54.048 54.000 0.047 0.000 0.830 154 D CB 1.864 42.697 40.800 0.055 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.941 117.652 115.700 0.019 0.000 2.750 155 S HA 0.682 5.153 4.470 0.000 0.000 0.276 155 S C 0.001 174.592 174.600 -0.016 0.000 1.165 155 S CA -0.382 57.816 58.200 -0.003 0.000 1.047 155 S CB 0.737 63.927 63.200 -0.016 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.482 108.800 -0.010 0.000 3.387 156 G HA2 0.264 4.224 3.960 0.000 0.000 0.194 156 G HA3 0.264 4.224 3.960 0.000 0.000 0.194 156 G C 0.247 175.135 174.900 -0.021 0.000 1.417 156 G CA 0.122 45.212 45.100 -0.016 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.399 118.992 120.400 -0.015 0.000 2.338 157 D HA 0.161 4.801 4.640 0.000 0.000 0.224 157 D C 2.202 178.478 176.300 -0.040 0.000 0.967 157 D CA 1.336 55.324 54.000 -0.020 0.000 0.896 157 D CB 0.163 40.961 40.800 -0.004 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.504 108.270 108.800 -0.044 0.000 2.743 158 G HA2 0.271 4.231 3.960 0.000 0.000 0.206 158 G HA3 0.271 4.231 3.960 0.000 0.000 0.206 158 G C 0.084 174.943 174.900 -0.068 0.000 1.115 158 G CA 0.386 45.445 45.100 -0.068 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.438 118.442 119.914 -0.056 0.000 2.914 159 V HA 0.788 4.908 4.120 0.000 0.000 0.314 159 V C -0.599 175.438 176.094 -0.094 0.000 1.084 159 V CA -0.818 61.420 62.300 -0.103 0.000 0.963 159 V CB 1.467 33.216 31.823 -0.124 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.502 115.949 114.554 -0.178 0.000 2.885 160 T HA 0.756 5.106 4.350 0.000 0.000 0.285 160 T C -1.038 173.518 174.700 -0.240 0.000 1.019 160 T CA -0.242 61.780 62.100 -0.130 0.000 1.010 160 T CB 1.184 69.988 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.666 119.715 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 0.000 0.000 0.354 161 H C -0.984 174.323 175.328 -0.036 0.000 1.252 161 H CA -0.890 55.136 56.048 -0.036 0.000 1.117 161 H CB 1.496 31.237 29.762 -0.035 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.589 119.364 118.700 0.124 0.000 2.448 162 N HA 0.443 5.183 4.740 0.000 0.000 0.279 162 N C -1.689 173.821 175.510 0.000 0.000 1.025 162 N CA -0.499 52.572 53.050 0.036 0.000 0.898 162 N CB 2.342 40.832 38.487 0.004 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 0.000 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.778 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.225 31.823 -0.113 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.426 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.085 0.000 0.768 164 P CB 0.681 32.320 31.700 -0.102 0.000 0.856 165 I N 3.892 124.440 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 0.000 0.000 0.291 165 I C -0.814 175.341 176.117 0.062 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.627 39.606 38.000 -0.035 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.860 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.361 176.314 175.900 0.088 0.000 0.962 166 Y CA -0.599 57.536 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.264 124.207 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 0.000 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.577 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.225 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.631 108.171 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 0.000 0.000 0.226 168 G HA3 -0.371 3.589 3.960 0.000 0.000 0.226 168 G C -0.125 174.832 174.900 0.094 0.000 0.996 168 G CA 0.096 45.215 45.100 0.031 0.000 0.626 168 G HN 0.360 nan 8.290 nan 0.000 0.509 169 Y N 2.777 123.092 120.300 0.025 0.000 2.425 169 Y HA 0.677 5.227 4.550 0.000 0.000 0.347 169 Y C 0.558 176.479 175.900 0.034 0.000 0.976 169 Y CA -0.737 57.383 58.100 0.034 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.034 129.616 122.820 -0.398 0.000 2.511 170 A HA 0.282 4.602 4.320 0.000 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.349 51.436 52.037 -0.420 0.000 0.763 170 A CB -0.193 18.639 19.000 -0.280 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.907 126.822 121.223 -0.514 0.000 2.328 171 L HA 0.220 4.561 4.340 0.000 0.000 0.280 171 L C -1.020 175.506 176.870 -0.573 0.000 1.111 171 L CA -1.539 52.976 54.840 -0.542 0.000 0.909 171 L CB 0.918 42.773 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.989 178.151 177.300 -0.231 0.000 1.158 172 P CA 1.807 64.776 63.100 -0.218 0.000 0.895 172 P CB -0.220 31.474 31.700 -0.009 0.000 0.792 173 H N -1.717 117.341 119.070 -0.020 0.000 2.553 173 H HA 0.464 5.020 4.556 0.000 0.000 0.269 173 H C 1.197 176.512 175.328 -0.021 0.000 1.011 173 H CA 0.829 56.871 56.048 -0.010 0.000 1.150 173 H CB -0.414 29.349 29.762 0.002 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.548 122.820 -0.415 0.000 2.456 174 A HA 0.274 4.595 4.320 0.000 0.000 0.237 174 A C 0.870 178.371 177.584 -0.138 0.000 1.217 174 A CA -0.484 51.429 52.037 -0.206 0.000 0.962 174 A CB 0.296 19.157 19.000 -0.233 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.338 122.821 120.570 -0.145 0.000 2.683 175 I HA 0.064 4.234 4.170 0.000 0.000 0.286 175 I C -0.094 176.020 176.117 -0.005 0.000 1.175 175 I CA 0.773 62.032 61.300 -0.068 0.000 1.429 175 I CB 0.554 38.513 38.000 -0.070 0.000 1.371 175 I HN 0.259 nan 8.210 nan 0.000 0.569 176 M N 7.009 126.628 119.600 0.032 0.000 2.464 176 M HA 0.475 4.955 4.480 0.000 0.000 0.308 176 M C -0.588 175.730 176.300 0.030 0.000 1.127 176 M CA -0.585 54.726 55.300 0.019 0.000 0.913 176 M CB 2.247 34.840 32.600 -0.011 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.373 122.841 120.500 -0.053 0.000 2.534 177 R HA 0.730 5.070 4.340 0.000 0.000 0.301 177 R C -2.106 174.078 176.300 -0.193 0.000 0.961 177 R CA -0.689 55.261 56.100 -0.250 0.000 0.871 177 R CB 1.672 31.831 30.300 -0.234 0.000 1.170 177 R HN 0.643 nan 8.270 nan 0.000 0.446 178 L N 4.252 125.338 121.223 -0.228 0.000 2.372 178 L HA 0.386 4.726 4.340 0.000 0.000 0.273 178 L C -1.194 175.577 176.870 -0.166 0.000 0.989 178 L CA -0.315 54.431 54.840 -0.155 0.000 0.841 178 L CB 1.745 43.728 42.059 -0.127 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.162 120.400 -0.135 0.000 2.767 179 D HA 0.293 4.933 4.640 0.000 0.000 0.231 179 D C -0.688 175.552 176.300 -0.099 0.000 1.105 179 D CA 0.482 54.412 54.000 -0.118 0.000 1.024 179 D CB -0.401 40.343 40.800 -0.094 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.482 121.223 -0.103 0.000 2.528 180 L HA 0.865 5.205 4.340 0.000 0.000 0.267 180 L C -0.943 175.878 176.870 -0.083 0.000 0.961 180 L CA -0.953 53.833 54.840 -0.091 0.000 0.866 180 L CB 1.569 43.566 42.059 -0.103 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.357 122.820 -0.061 0.000 3.005 181 A HA 0.829 5.149 4.320 0.000 0.000 0.282 181 A C 0.979 178.560 177.584 -0.004 0.000 1.218 181 A CA -0.127 51.888 52.037 -0.037 0.000 0.703 181 A CB 0.036 19.009 19.000 -0.045 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.294 108.800 0.011 0.000 2.462 182 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 182 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 182 G C 1.438 176.353 174.900 0.025 0.000 1.121 182 G CA 1.365 46.490 45.100 0.041 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.911 120.500 -0.010 0.000 2.062 183 R HA -0.062 4.278 4.340 0.000 0.000 0.231 183 R C 2.200 178.488 176.300 -0.021 0.000 1.136 183 R CA 1.839 57.920 56.100 -0.031 0.000 0.948 183 R CB -0.336 29.918 30.300 -0.077 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.833 120.400 -0.023 0.000 2.123 184 D HA -0.187 4.453 4.640 0.000 0.000 0.196 184 D C 1.734 178.055 176.300 0.035 0.000 0.992 184 D CA 1.070 55.064 54.000 -0.010 0.000 0.833 184 D CB -0.091 40.688 40.800 -0.035 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.569 121.223 0.044 0.000 2.201 185 L HA -0.085 4.255 4.340 0.000 0.000 0.212 185 L C 2.266 179.198 176.870 0.105 0.000 1.105 185 L CA 1.540 56.437 54.840 0.095 0.000 0.775 185 L CB -0.769 41.358 42.059 0.114 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.176 114.554 0.054 0.000 2.942 186 T HA -0.097 4.253 4.350 0.000 0.000 0.265 186 T C 1.293 175.981 174.700 -0.020 0.000 1.062 186 T CA 1.180 63.283 62.100 0.003 0.000 1.139 186 T CB -0.097 68.761 68.868 -0.016 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.025 120.382 120.400 0.013 0.000 2.277 187 D HA 0.020 4.660 4.640 0.000 0.000 0.208 187 D C 1.437 177.763 176.300 0.043 0.000 0.962 187 D CA 0.429 54.433 54.000 0.007 0.000 0.865 187 D CB -0.170 40.638 40.800 0.012 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.004 121.283 120.300 -0.035 0.000 2.286 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 188 Y C 1.910 177.790 175.900 -0.034 0.000 1.124 188 Y CA 0.663 58.750 58.100 -0.021 0.000 1.178 188 Y CB -0.323 38.136 38.460 -0.002 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.385 121.223 -0.153 0.000 2.046 189 L HA -0.184 4.156 4.340 0.000 0.000 0.208 189 L C 2.323 179.033 176.870 -0.266 0.000 1.077 189 L CA 2.226 56.915 54.840 -0.252 0.000 0.747 189 L CB -1.076 40.895 42.059 -0.146 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.330 119.796 119.600 -0.224 0.000 2.151 190 M HA -0.300 4.180 4.480 0.000 0.000 0.256 190 M C 2.203 178.444 176.300 -0.098 0.000 1.072 190 M CA 2.778 57.944 55.300 -0.222 0.000 1.090 190 M CB -0.494 32.015 32.600 -0.151 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.539 120.871 120.400 -0.113 0.000 2.001 191 K HA -0.094 4.226 4.320 0.000 0.000 0.208 191 K C 1.672 178.186 176.600 -0.143 0.000 1.048 191 K CA 2.280 58.516 56.287 -0.085 0.000 0.932 191 K CB -1.613 30.841 32.500 -0.078 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.326 119.054 120.570 -0.318 0.000 2.850 192 I HA -0.054 4.116 4.170 0.000 0.000 0.266 192 I C 1.656 177.711 176.117 -0.104 0.000 1.257 192 I CA 0.819 61.957 61.300 -0.271 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.435 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.670 121.223 -0.010 0.000 2.357 193 L HA 0.025 4.366 4.340 0.000 0.000 0.211 193 L C 2.639 179.764 176.870 0.425 0.000 1.075 193 L CA 2.028 56.999 54.840 0.219 0.000 0.830 193 L CB -0.518 41.624 42.059 0.139 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.653 111.098 114.554 0.328 0.000 2.904 194 T HA -0.186 4.164 4.350 0.000 0.000 0.267 194 T C 1.706 176.437 174.700 0.053 0.000 1.059 194 T CA 1.269 63.508 62.100 0.232 0.000 1.137 194 T CB -0.379 68.595 68.868 0.176 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.629 120.837 120.200 0.014 0.000 2.204 195 E HA -0.107 4.243 4.350 0.000 0.000 0.194 195 E C 2.316 178.865 176.600 -0.085 0.000 0.989 195 E CA 0.251 56.622 56.400 -0.048 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.068 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.077 0.000 2.339 196 R HA -0.041 4.299 4.340 0.000 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.960 56.961 56.100 -0.165 0.000 1.036 196 R CB -0.242 30.030 30.300 -0.047 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.442 109.037 108.800 -0.341 0.000 2.683 197 G HA2 -0.228 3.732 3.960 0.000 0.000 0.234 197 G HA3 -0.228 3.732 3.960 0.000 0.000 0.234 197 G C -0.962 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.353 44.519 45.100 -0.379 0.000 0.975 197 G HN 0.230 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.422 120.300 -0.114 0.000 2.715 198 Y HA 0.837 5.387 4.550 0.000 0.000 0.331 198 Y C 0.303 175.995 175.900 -0.347 0.000 1.197 198 Y CA -1.307 56.638 58.100 -0.258 0.000 1.079 198 Y CB 1.959 40.207 38.460 -0.354 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.787 116.246 115.700 -0.401 0.000 2.720 199 S HA 0.588 5.058 4.470 0.000 0.000 0.278 199 S C -1.995 172.208 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.035 63.061 63.200 -0.175 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.419 124.380 119.950 0.018 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.654 39.641 39.000 -0.021 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.524 118.428 119.914 0.063 0.000 2.484 201 V HA 0.090 4.210 4.120 0.000 0.000 0.236 201 V C 1.144 177.267 176.094 0.047 0.000 1.062 201 V CA 0.685 63.008 62.300 0.037 0.000 1.081 201 V CB -0.910 30.909 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.259 112.320 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.051 0.000 1.007 202 T CA 0.638 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.027 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.147 114.429 114.554 0.037 0.000 2.962 203 T HA 0.044 4.394 4.350 0.000 0.000 0.270 203 T C 1.939 176.663 174.700 0.039 0.000 1.088 203 T CA 1.032 63.153 62.100 0.035 0.000 1.127 203 T CB -0.988 67.893 68.868 0.022 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.459 123.304 122.820 0.041 0.000 2.206 204 A HA 0.088 4.408 4.320 0.000 0.000 0.211 204 A C 2.116 179.743 177.584 0.073 0.000 1.158 204 A CA 0.646 52.711 52.037 0.047 0.000 0.761 204 A CB -0.092 18.931 19.000 0.040 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.138 120.121 120.200 0.099 0.000 2.110 205 E HA -0.053 4.297 4.350 0.000 0.000 0.193 205 E C 2.033 178.729 176.600 0.160 0.000 0.950 205 E CA 0.890 57.403 56.400 0.188 0.000 0.840 205 E CB -0.559 29.275 29.700 0.223 0.000 0.809 205 E HN 0.564 nan 8.360 nan 0.000 0.465 206 R N 2.216 122.780 120.500 0.107 0.000 2.136 206 R HA -0.232 4.108 4.340 0.000 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.436 58.550 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.033 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.471 119.723 120.200 -0.010 0.000 2.085 207 E HA -0.178 4.172 4.350 0.000 0.000 0.194 207 E C 1.976 178.550 176.600 -0.042 0.000 0.994 207 E CA 1.568 57.958 56.400 -0.017 0.000 0.801 207 E CB -0.232 29.473 29.700 0.008 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.093 120.639 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 0.000 0.000 0.268 208 I C 1.999 177.986 176.117 -0.217 0.000 1.267 208 I CA 0.193 61.450 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.070 120.813 119.914 -0.286 0.000 2.490 209 V HA -0.268 3.853 4.120 0.000 0.000 0.250 209 V C 2.565 178.503 176.094 -0.261 0.000 1.061 209 V CA 2.019 64.070 62.300 -0.415 0.000 1.064 209 V CB -0.579 30.903 31.823 -0.568 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.039 120.500 -0.166 0.000 2.092 210 R HA -0.169 4.171 4.340 0.000 0.000 0.231 210 R C 2.145 178.401 176.300 -0.074 0.000 1.119 210 R CA 1.838 57.885 56.100 -0.089 0.000 0.970 210 R CB -0.464 29.805 30.300 -0.051 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.141 120.484 120.400 -0.095 0.000 2.277 211 D HA -0.075 4.565 4.640 0.000 0.000 0.208 211 D C 1.845 178.068 176.300 -0.128 0.000 0.962 211 D CA 0.521 54.489 54.000 -0.054 0.000 0.865 211 D CB 0.182 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.738 121.120 120.570 -0.313 0.000 2.162 212 I HA -0.214 3.956 4.170 0.000 0.000 0.238 212 I C 2.694 178.740 176.117 -0.117 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.371 0.000 1.353 212 I CB -0.238 37.470 38.000 -0.487 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.197 121.553 120.400 -0.074 0.000 2.034 213 K HA -0.286 4.034 4.320 0.000 0.000 0.214 213 K C 1.940 178.627 176.600 0.146 0.000 1.051 213 K CA 2.182 58.503 56.287 0.057 0.000 0.931 213 K CB -0.121 32.417 32.500 0.063 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.154 120.404 120.200 0.083 0.000 2.031 214 E HA -0.183 4.168 4.350 0.000 0.000 0.193 214 E C 2.203 178.871 176.600 0.113 0.000 0.994 214 E CA 1.516 57.962 56.400 0.078 0.000 0.800 214 E CB 0.021 29.736 29.700 0.025 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.823 120.400 0.110 0.000 2.025 215 K HA -0.048 4.272 4.320 0.000 0.000 0.207 215 K C 2.143 178.858 176.600 0.193 0.000 1.049 215 K CA 0.968 57.344 56.287 0.149 0.000 0.933 215 K CB 0.028 32.636 32.500 0.180 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.255 121.576 121.223 0.163 0.000 2.513 216 L HA 0.103 4.443 4.340 0.000 0.000 0.222 216 L C 0.846 177.833 176.870 0.196 0.000 1.096 216 L CA -0.422 54.501 54.840 0.138 0.000 0.857 216 L CB 0.270 42.363 42.059 0.056 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.073 119.300 0.277 0.000 2.644 217 C HA 0.269 4.729 4.460 0.000 0.000 0.417 217 C C -0.008 175.383 174.990 0.668 0.000 1.304 217 C CA -0.134 59.105 59.018 0.370 0.000 2.035 217 C CB -0.392 27.507 27.740 0.266 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.623 121.050 120.300 0.212 0.000 2.536 218 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 218 Y C -0.063 175.988 175.900 0.252 0.000 1.000 218 Y CA -1.124 57.112 58.100 0.228 0.000 1.051 218 Y CB 1.483 40.076 38.460 0.222 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.721 122.770 119.914 0.225 0.000 2.349 219 V HA 0.669 4.789 4.120 0.000 0.000 0.284 219 V C -0.087 175.830 176.094 -0.296 0.000 1.014 219 V CA -1.060 61.325 62.300 0.142 0.000 0.826 219 V CB 0.866 32.813 31.823 0.207 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.048 128.382 122.820 -0.810 0.000 2.354 220 A HA 0.805 5.125 4.320 0.000 0.000 0.269 220 A C -0.139 176.742 177.584 -1.170 0.000 1.109 220 A CA -0.427 51.072 52.037 -0.896 0.000 0.800 220 A CB 0.446 18.956 19.000 -0.816 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.100 120.758 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 0.000 0.000 0.284 221 L C -0.030 176.620 176.870 -0.367 0.000 1.065 221 L CA -0.578 53.991 54.840 -0.452 0.000 0.806 221 L CB 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.785 122.009 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.000 0.000 0.239 222 D C 0.138 176.349 176.300 -0.148 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.644 40.077 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.701 120.546 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.562 4.527 0.000 0.000 0.298 223 F C 2.243 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.361 59.256 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.059 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 0.000 0.000 0.195 224 E C 0.817 177.451 176.600 0.057 0.000 1.002 224 E CA 1.254 57.703 56.400 0.081 0.000 0.819 224 E CB -0.286 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.816 119.523 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 0.000 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 39.389 38.487 -0.013 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.033 0.000 2.414 226 E HA 0.209 4.559 4.350 0.000 0.000 0.208 226 E C 1.686 178.365 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.129 0.000 1.143 226 E CB 0.255 29.647 29.700 -0.513 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.516 120.269 119.600 0.255 0.000 2.099 227 M HA 0.052 4.532 4.480 0.000 0.000 0.262 227 M C 2.251 178.660 176.300 0.181 0.000 1.067 227 M CA 1.675 57.176 55.300 0.335 0.000 1.124 227 M CB -1.251 31.506 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.486 123.374 122.820 0.113 0.000 1.917 228 A HA -0.188 4.132 4.320 0.000 0.000 0.219 228 A C 2.291 179.916 177.584 0.069 0.000 1.182 228 A CA 2.631 54.712 52.037 0.072 0.000 0.633 228 A CB -1.330 17.698 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.419 115.017 114.554 0.072 0.000 2.746 229 T HA -0.030 4.320 4.350 0.000 0.000 0.267 229 T C 2.153 176.910 174.700 0.095 0.000 1.039 229 T CA 1.600 63.741 62.100 0.068 0.000 1.142 229 T CB -0.607 68.293 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.801 124.711 122.820 0.151 0.000 1.917 230 A HA 0.071 4.391 4.320 0.000 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.012 54.138 52.037 0.149 0.000 0.633 230 A CB -1.246 17.869 19.000 0.193 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.640 122.224 122.820 0.073 0.000 1.877 231 A HA -0.056 4.264 4.320 0.000 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.974 54.039 52.037 0.045 0.000 0.620 231 A CB -0.905 18.120 19.000 0.042 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.134 115.588 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 0.000 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.830 59.048 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.933 117.654 115.700 0.036 0.000 3.310 233 S HA -0.120 4.350 4.470 0.000 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.035 0.000 1.358 233 S CB -0.911 62.305 63.200 0.026 0.000 1.027 233 S HN 0.806 nan 8.310 nan 0.000 0.666 234 S N 1.688 117.411 115.700 0.038 0.000 2.671 234 S HA 0.644 5.114 4.470 0.000 0.000 0.272 234 S C 0.854 175.474 174.600 0.033 0.000 1.174 234 S CA -0.263 57.958 58.200 0.034 0.000 1.004 234 S CB 1.116 64.340 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.210 115.700 0.029 0.000 3.456 235 S HA 0.188 4.658 4.470 0.000 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.386 57.830 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.120 119.127 121.223 0.039 0.000 2.354 236 L HA 0.393 4.733 4.340 0.000 0.000 0.212 236 L C 0.742 177.628 176.870 0.026 0.000 1.091 236 L CA -0.062 54.806 54.840 0.046 0.000 0.828 236 L CB -0.442 41.672 42.059 0.091 0.000 0.973 236 L HN 0.112 nan 8.230 nan 0.000 0.461 237 E N 2.252 122.468 120.200 0.027 0.000 2.459 237 E HA 0.027 4.377 4.350 0.000 0.000 0.264 237 E C -0.653 175.952 176.600 0.007 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.633 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.712 121.118 120.400 0.011 0.000 2.656 238 K HA 0.199 4.519 4.320 0.000 0.000 0.253 238 K C -1.320 175.310 176.600 0.050 0.000 1.002 238 K CA -0.152 56.146 56.287 0.018 0.000 0.880 238 K CB 1.602 34.095 32.500 -0.012 0.000 1.232 238 K HN 0.222 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 0.000 0.000 0.281 239 S C -1.340 173.322 174.600 0.103 0.000 1.198 239 S CA -0.414 57.833 58.200 0.079 0.000 1.063 239 S CB 0.168 63.402 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.070 123.363 120.300 -0.013 0.000 2.360 240 Y HA 0.417 4.968 4.550 0.000 0.000 0.337 240 Y C -0.014 175.876 175.900 -0.016 0.000 1.039 240 Y CA -0.902 57.191 58.100 -0.013 0.000 1.109 240 Y CB 0.915 39.364 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.570 125.598 120.200 -0.288 0.000 2.167 241 E HA 0.289 4.639 4.350 0.000 0.000 0.284 241 E C -0.930 175.578 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.987 127.249 121.223 0.064 0.000 2.416 242 L HA 0.101 4.442 4.340 0.000 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.606 54.327 54.840 0.155 0.000 0.841 242 L CB -0.128 42.002 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.120 nan 4.420 nan 0.000 0.217 243 P C -0.538 176.773 177.300 0.018 0.000 1.148 243 P CA 1.266 64.394 63.100 0.046 0.000 0.828 243 P CB -0.135 31.596 31.700 0.051 0.000 0.783 244 D N -2.224 118.187 120.400 0.018 0.000 2.560 244 D HA 0.102 4.742 4.640 0.000 0.000 0.277 244 D C 1.641 177.940 176.300 -0.002 0.000 1.194 244 D CA -0.206 53.797 54.000 0.006 0.000 1.092 244 D CB -0.141 40.664 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.886 107.912 108.800 -0.004 0.000 2.414 245 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 245 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 245 G C 1.038 175.937 174.900 -0.001 0.000 1.188 245 G CA 0.189 45.285 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.297 121.100 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.323 246 Q C 0.571 176.579 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.061 27.677 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.299 121.223 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 0.000 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.096 31.931 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.660 125.241 120.570 0.019 0.000 2.440 248 I HA 0.505 4.675 4.170 0.000 0.000 0.294 248 I C 0.531 176.670 176.117 0.036 0.000 0.995 248 I CA 0.287 61.542 61.300 -0.075 0.000 1.306 248 I CB 1.798 39.641 38.000 -0.262 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.163 121.798 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 0.000 0.000 0.279 249 T C -0.794 174.001 174.700 0.159 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.550 69.495 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.318 124.938 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 0.000 0.000 0.284 250 I C 0.842 176.964 176.117 0.009 0.000 1.060 250 I CA -0.274 61.053 61.300 0.045 0.000 1.071 250 I CB 1.862 39.864 38.000 0.004 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.702 108.800 -0.004 0.000 2.724 251 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 251 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 251 G C 0.906 175.774 174.900 -0.052 0.000 1.251 251 G CA 0.348 45.441 45.100 -0.012 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.317 119.950 118.700 -0.113 0.000 2.176 252 N HA -0.020 4.720 4.740 0.000 0.000 0.187 252 N C 1.961 177.107 175.510 -0.607 0.000 1.043 252 N CA 1.091 53.964 53.050 -0.296 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.171 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.207 122.183 120.200 -0.372 0.000 2.253 253 E HA -0.336 4.014 4.350 0.000 0.000 0.202 253 E C 1.622 178.081 176.600 -0.235 0.000 1.014 253 E CA 1.028 57.245 56.400 -0.305 0.000 0.823 253 E CB -0.586 29.004 29.700 -0.183 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.039 120.500 -0.193 0.000 2.196 254 R HA -0.227 4.114 4.340 0.000 0.000 0.259 254 R C 2.126 178.482 176.300 0.093 0.000 1.154 254 R CA 2.538 58.602 56.100 -0.060 0.000 0.976 254 R CB -0.364 29.895 30.300 -0.067 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.212 117.841 119.950 0.171 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.478 177.368 175.800 0.151 0.000 1.100 255 F CA -0.580 57.611 58.000 0.320 0.000 1.255 255 F CB -0.203 39.134 39.000 0.562 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.043 120.498 120.500 -0.075 0.000 2.189 256 R HA -0.089 4.252 4.340 0.000 0.000 0.223 256 R C 2.166 178.647 176.300 0.302 0.000 1.092 256 R CA 1.211 57.373 56.100 0.104 0.000 0.989 256 R CB -1.070 29.210 30.300 -0.032 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.841 119.300 0.186 0.000 2.508 257 C HA 0.045 4.505 4.460 0.000 0.000 0.280 257 C C -0.607 174.372 174.990 -0.019 0.000 1.262 257 C CA 0.491 59.641 59.018 0.220 0.000 1.706 257 C CB -0.828 26.956 27.740 0.074 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.053 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.512 177.300 -0.085 0.000 1.156 258 P CA 1.144 64.090 63.100 -0.257 0.000 0.787 258 P CB -0.286 31.196 31.700 -0.363 0.000 0.802 259 E N -0.716 119.321 120.200 -0.271 0.000 2.331 259 E HA -0.142 4.208 4.350 0.000 0.000 0.199 259 E C 1.090 177.261 176.600 -0.715 0.000 1.008 259 E CA 1.114 57.128 56.400 -0.642 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.224 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.837 115.024 114.554 -0.612 0.000 2.788 260 T HA -0.126 4.224 4.350 0.000 0.000 0.268 260 T C 1.776 176.198 174.700 -0.463 0.000 1.044 260 T CA 0.752 62.465 62.100 -0.645 0.000 1.139 260 T CB -0.119 68.454 68.868 -0.491 0.000 0.867 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.283 120.687 121.223 -0.422 0.000 2.187 261 L HA -0.069 4.271 4.340 0.000 0.000 0.213 261 L C 1.959 178.465 176.870 -0.608 0.000 1.100 261 L CA 1.281 55.823 54.840 -0.497 0.000 0.765 261 L CB -0.490 41.217 42.059 -0.586 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.055 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 0.000 0.000 0.290 262 F C 0.834 176.602 175.800 -0.052 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.068 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.078 119.785 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 263 Q C -2.151 173.674 176.000 -0.292 0.000 1.034 263 Q CA -1.593 54.071 55.803 -0.232 0.000 0.736 263 Q CB 1.609 30.093 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.759 178.023 177.300 -0.059 0.000 1.160 264 P CA 0.790 63.812 63.100 -0.129 0.000 0.777 264 P CB 0.417 32.060 31.700 -0.094 0.000 0.814 265 S N -1.524 114.180 115.700 0.008 0.000 2.440 265 S HA -0.165 4.305 4.470 0.000 0.000 0.238 265 S C 1.566 176.261 174.600 0.157 0.000 1.010 265 S CA 0.927 59.175 58.200 0.079 0.000 0.972 265 S CB -1.572 61.690 63.200 0.103 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.218 119.950 -0.141 0.000 2.333 266 F HA 0.191 4.718 4.527 0.000 0.000 0.300 266 F C 1.641 177.298 175.800 -0.239 0.000 1.083 266 F CA -0.242 57.636 58.000 -0.202 0.000 1.395 266 F CB -0.489 38.269 39.000 -0.403 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.206 116.344 120.570 -0.032 0.000 3.658 267 I HA 0.545 4.715 4.170 0.000 0.000 0.328 267 I C 1.161 177.269 176.117 -0.015 0.000 1.567 267 I CA 0.093 61.360 61.300 -0.054 0.000 1.078 267 I CB 0.221 38.136 38.000 -0.141 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.832 110.634 108.800 0.004 0.000 2.203 268 G HA2 -0.270 3.691 3.960 0.000 0.000 0.263 268 G HA3 -0.270 3.691 3.960 0.000 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.405 45.507 45.100 0.002 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.104 119.483 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 0.000 0.000 0.355 269 M C 0.874 177.161 176.300 -0.020 0.000 1.171 269 M CA -0.508 54.773 55.300 -0.031 0.000 1.069 269 M CB 1.178 33.746 32.600 -0.054 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.097 120.200 -0.018 0.000 2.474 270 E HA 0.034 4.384 4.350 0.000 0.000 0.194 270 E C 0.660 177.250 176.600 -0.016 0.000 1.041 270 E CA 0.120 56.513 56.400 -0.011 0.000 0.874 270 E CB 0.211 29.907 29.700 -0.007 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.554 116.237 115.700 -0.028 0.000 2.580 271 S HA 0.366 4.836 4.470 0.000 0.000 0.266 271 S C 0.616 175.194 174.600 -0.037 0.000 1.354 271 S CA -0.290 57.889 58.200 -0.035 0.000 1.008 271 S CB 1.339 64.509 63.200 -0.049 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.392 124.187 122.820 -0.041 0.000 2.310 272 A HA 0.664 4.984 4.320 0.000 0.000 0.260 272 A C 0.744 178.282 177.584 -0.077 0.000 1.112 272 A CA -0.165 51.841 52.037 -0.052 0.000 0.804 272 A CB -0.584 18.384 19.000 -0.054 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.362 107.375 108.800 -0.105 0.000 2.471 273 G HA2 0.468 4.428 3.960 0.000 0.000 0.332 273 G HA3 0.468 4.428 3.960 0.000 0.000 0.332 273 G C 0.659 175.469 174.900 -0.151 0.000 1.176 273 G CA -0.489 44.555 45.100 -0.094 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.262 120.570 -0.086 0.000 2.242 274 I HA -0.385 3.785 4.170 0.000 0.000 0.242 274 I C 2.811 178.961 176.117 0.055 0.000 0.998 274 I CA 2.548 63.829 61.300 -0.032 0.000 1.283 274 I CB -0.274 37.648 38.000 -0.131 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.567 118.626 119.070 0.205 0.000 2.395 275 H HA -0.015 4.541 4.556 0.000 0.000 0.299 275 H C 1.890 177.318 175.328 0.167 0.000 1.070 275 H CA 1.502 57.678 56.048 0.212 0.000 1.356 275 H CB -0.760 29.151 29.762 0.249 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.400 120.187 120.200 -0.688 0.000 2.107 276 E HA -0.072 4.278 4.350 0.000 0.000 0.191 276 E C 1.952 178.531 176.600 -0.034 0.000 0.982 276 E CA 1.293 57.523 56.400 -0.283 0.000 0.809 276 E CB 0.166 29.676 29.700 -0.317 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.233 114.739 114.554 -0.080 0.000 2.857 277 T HA -0.094 4.256 4.350 0.000 0.000 0.266 277 T C 1.922 176.634 174.700 0.021 0.000 1.048 277 T CA 1.375 63.463 62.100 -0.020 0.000 1.139 277 T CB -0.231 68.606 68.868 -0.051 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.966 115.549 114.554 0.048 0.000 2.665 278 T HA -0.165 4.185 4.350 0.000 0.000 0.268 278 T C 1.566 176.295 174.700 0.048 0.000 1.035 278 T CA 1.548 63.682 62.100 0.057 0.000 1.151 278 T CB -0.481 68.455 68.868 0.114 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.984 122.285 120.300 0.003 0.000 2.163 279 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 279 Y C 2.144 178.039 175.900 -0.007 0.000 1.136 279 Y CA 1.521 59.636 58.100 0.025 0.000 1.147 279 Y CB -0.547 37.963 38.460 0.083 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.945 117.817 118.700 0.104 0.000 2.223 280 N HA -0.189 4.551 4.740 0.000 0.000 0.185 280 N C 1.998 177.453 175.510 -0.092 0.000 1.016 280 N CA 1.014 54.068 53.050 0.006 0.000 0.863 280 N CB -0.260 38.267 38.487 0.068 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.636 116.285 115.700 -0.084 0.000 2.359 281 S HA -0.042 4.429 4.470 0.000 0.000 0.224 281 S C 1.824 176.334 174.600 -0.151 0.000 1.035 281 S CA 0.894 59.036 58.200 -0.097 0.000 1.018 281 S CB -0.138 63.012 63.200 -0.084 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.736 120.570 -0.237 0.000 2.202 282 I HA -0.122 4.048 4.170 0.000 0.000 0.242 282 I C 1.837 177.768 176.117 -0.309 0.000 1.091 282 I CA 1.048 62.148 61.300 -0.333 0.000 1.368 282 I CB -0.186 37.476 38.000 -0.564 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.177 119.549 119.600 -0.380 0.000 2.691 283 M HA -0.028 4.452 4.480 0.000 0.000 0.227 283 M C 1.494 177.725 176.300 -0.115 0.000 1.120 283 M CA 1.092 56.242 55.300 -0.249 0.000 1.034 283 M CB -0.377 32.044 32.600 -0.298 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.680 120.400 -0.093 0.000 2.353 284 K HA 0.186 4.506 4.320 0.000 0.000 0.195 284 K C -0.079 176.533 176.600 0.021 0.000 1.031 284 K CA -0.023 56.251 56.287 -0.021 0.000 1.079 284 K CB 0.477 32.973 32.500 -0.006 0.000 0.857 284 K HN 0.284 nan 8.250 nan 0.000 0.535 285 C N 1.202 120.489 119.300 -0.022 0.000 2.325 285 C HA 0.189 4.649 4.460 0.000 0.000 0.370 285 C C 0.407 175.394 174.990 -0.005 0.000 1.217 285 C CA -0.981 58.041 59.018 0.006 0.000 2.254 285 C CB 1.044 28.760 27.740 -0.041 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.519 120.400 -0.007 0.000 2.423 286 D HA 0.063 4.703 4.640 0.000 0.000 0.238 286 D C 0.859 177.141 176.300 -0.030 0.000 1.142 286 D CA -0.053 53.928 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.248 40.800 -0.067 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.175 122.734 120.570 -0.019 0.000 2.208 287 I HA -0.208 3.962 4.170 0.000 0.000 0.245 287 I C 1.850 177.975 176.117 0.014 0.000 1.097 287 I CA 1.248 62.548 61.300 0.001 0.000 1.363 287 I CB -0.544 37.458 38.000 0.004 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.883 121.281 120.400 -0.002 0.000 2.219 288 D HA -0.054 4.586 4.640 0.000 0.000 0.205 288 D C 2.201 178.517 176.300 0.027 0.000 0.970 288 D CA 1.568 55.574 54.000 0.010 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.909 118.663 120.570 0.003 0.000 3.603 289 I HA 0.083 4.254 4.170 0.000 0.000 0.297 289 I C 1.866 178.023 176.117 0.066 0.000 1.269 289 I CA 0.032 61.365 61.300 0.055 0.000 1.361 289 I CB 0.066 38.074 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.532 123.057 120.500 0.041 0.000 2.152 290 R HA -0.096 4.244 4.340 0.000 0.000 0.232 290 R C 2.082 178.484 176.300 0.169 0.000 1.117 290 R CA 1.342 57.465 56.100 0.038 0.000 0.981 290 R CB -0.445 29.896 30.300 0.069 0.000 0.870 290 R HN 0.550 nan 8.270 nan 0.000 0.451 291 K N 0.839 121.344 120.400 0.176 0.000 2.211 291 K HA -0.121 4.199 4.320 0.000 0.000 0.203 291 K C 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.366 57.777 56.287 0.207 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.044 nan 8.250 nan 0.000 0.451 292 D N 1.372 121.850 120.400 0.130 0.000 2.084 292 D HA -0.074 4.567 4.640 0.000 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.809 54.872 54.000 0.105 0.000 0.826 292 D CB -0.126 40.750 40.800 0.126 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.206 4.134 4.340 0.000 0.000 0.212 293 L C 2.323 179.173 176.870 -0.034 0.000 1.075 293 L CA 1.396 56.213 54.840 -0.038 0.000 0.752 293 L CB -1.216 40.765 42.059 -0.130 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.744 119.578 120.300 0.037 0.000 2.293 294 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.079 58.100 0.041 0.000 1.202 294 Y CB -0.527 37.959 38.460 0.045 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.743 122.191 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 0.000 0.000 0.227 295 A C 0.389 178.020 177.584 0.077 0.000 1.259 295 A CA 0.138 52.245 52.037 0.117 0.000 0.870 295 A CB -0.380 18.673 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.529 119.270 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 0.000 0.000 0.265 296 N C -1.475 174.053 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.585 119.311 118.700 0.044 0.000 2.469 297 N HA 0.216 4.956 4.740 0.000 0.000 0.239 297 N C -0.745 174.784 175.510 0.033 0.000 1.053 297 N CA -0.122 52.952 53.050 0.040 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.872 119.914 0.021 0.000 2.481 298 V HA 0.355 4.475 4.120 0.000 0.000 0.286 298 V C 0.180 176.285 176.094 0.018 0.000 1.042 298 V CA -0.487 61.822 62.300 0.016 0.000 0.928 298 V CB 1.417 33.245 31.823 0.009 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.639 124.249 119.600 0.016 0.000 2.336 299 M HA 0.577 5.057 4.480 0.000 0.000 0.342 299 M C -0.200 176.101 176.300 0.002 0.000 1.128 299 M CA 0.287 55.595 55.300 0.014 0.000 1.016 299 M CB 1.837 34.448 32.600 0.019 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.140 117.841 115.700 0.002 0.000 2.579 300 S HA 1.016 5.486 4.470 0.000 0.000 0.272 300 S C -0.520 174.071 174.600 -0.015 0.000 1.141 300 S CA -0.266 57.930 58.200 -0.007 0.000 0.843 300 S CB 1.878 65.084 63.200 0.010 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.185 108.594 108.800 -0.034 0.000 2.640 301 G HA2 0.406 4.366 3.960 0.000 0.000 0.686 301 G HA3 0.406 4.366 3.960 0.000 0.000 0.686 301 G C 0.625 175.466 174.900 -0.099 0.000 1.229 301 G CA -0.087 44.986 45.100 -0.045 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.307 108.428 108.800 -0.109 0.000 2.469 302 G HA2 -0.063 3.897 3.960 0.000 0.000 0.219 302 G HA3 -0.063 3.897 3.960 0.000 0.000 0.219 302 G C 1.739 176.502 174.900 -0.228 0.000 1.150 302 G CA 2.358 47.363 45.100 -0.159 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.978 114.554 -0.184 0.000 3.118 303 T HA -0.003 4.347 4.350 0.000 0.000 0.260 303 T C 2.376 176.918 174.700 -0.264 0.000 1.139 303 T CA 1.550 63.501 62.100 -0.249 0.000 1.085 303 T CB -0.219 68.618 68.868 -0.051 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.818 113.636 114.554 -0.167 0.000 3.188 304 T HA 0.218 4.568 4.350 0.000 0.000 0.250 304 T C 1.615 176.245 174.700 -0.116 0.000 1.077 304 T CA -0.137 61.917 62.100 -0.077 0.000 0.967 304 T CB -0.247 68.604 68.868 -0.029 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.264 119.704 119.600 -0.266 0.000 2.514 305 M HA 0.218 4.698 4.480 0.000 0.000 0.258 305 M C -0.326 175.870 176.300 -0.173 0.000 1.119 305 M CA 0.094 55.263 55.300 -0.218 0.000 1.111 305 M CB -0.719 31.735 32.600 -0.244 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.457 120.300 0.003 0.000 2.846 306 Y HA -0.006 4.544 4.550 0.000 0.000 0.352 306 Y C -1.785 174.087 175.900 -0.047 0.000 1.298 306 Y CA -1.712 56.400 58.100 0.019 0.000 1.634 306 Y CB -1.359 37.150 38.460 0.081 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.009 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.020 177.300 -0.155 0.000 1.179 307 P CA 1.589 64.582 63.100 -0.177 0.000 0.763 307 P CB 0.542 31.985 31.700 -0.427 0.000 0.806 308 G N 2.304 111.033 108.800 -0.118 0.000 2.143 308 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 308 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 308 G C 0.715 175.591 174.900 -0.040 0.000 0.991 308 G CA 0.255 45.291 45.100 -0.106 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.090 120.507 120.570 0.046 0.000 2.406 309 I HA 0.271 4.441 4.170 0.000 0.000 0.249 309 I C 2.711 178.902 176.117 0.124 0.000 1.122 309 I CA 2.050 63.443 61.300 0.155 0.000 1.431 309 I CB -0.108 38.005 38.000 0.188 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.311 123.163 122.820 0.054 0.000 1.872 310 A HA -0.186 4.134 4.320 0.000 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.860 53.920 52.037 0.038 0.000 0.614 310 A CB -0.744 18.264 19.000 0.014 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.525 119.855 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 0.000 0.000 0.194 311 D C 2.107 178.345 176.300 -0.104 0.000 0.994 311 D CA 0.881 54.840 54.000 -0.068 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.093 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.215 120.629 120.500 -0.144 0.000 2.073 312 R HA -0.046 4.294 4.340 0.000 0.000 0.234 312 R C 2.149 178.335 176.300 -0.191 0.000 1.134 312 R CA 0.694 56.635 56.100 -0.266 0.000 0.952 312 R CB -0.421 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.195 119.600 -0.013 0.000 2.229 313 M HA -0.137 4.343 4.480 0.000 0.000 0.264 313 M C 2.064 178.396 176.300 0.054 0.000 1.063 313 M CA 1.282 56.635 55.300 0.088 0.000 1.114 313 M CB -0.681 32.025 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.380 120.190 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 314 Q C 1.920 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.091 28.641 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.433 120.800 120.400 -0.056 0.000 2.296 315 K HA -0.028 4.292 4.320 0.000 0.000 0.200 315 K C 1.805 178.352 176.600 -0.088 0.000 1.048 315 K CA 0.367 56.608 56.287 -0.078 0.000 0.966 315 K CB 0.176 32.608 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.721 120.861 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 0.000 0.000 0.190 316 E C 1.997 178.615 176.600 0.030 0.000 0.982 316 E CA 0.967 57.303 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.165 119.463 120.570 0.096 0.000 3.030 317 I HA -0.039 4.131 4.170 0.000 0.000 0.270 317 I C 2.192 178.365 176.117 0.093 0.000 1.211 317 I CA 0.942 62.341 61.300 0.165 0.000 1.479 317 I CB -0.528 37.642 38.000 0.284 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.928 115.500 114.554 0.030 0.000 2.684 318 T HA -0.111 4.239 4.350 0.000 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.795 68.055 68.868 -0.029 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.034 0.000 2.255 319 A HA 0.480 4.800 4.320 0.000 0.000 0.206 319 A C 1.991 179.539 177.584 -0.059 0.000 1.193 319 A CA 0.309 52.318 52.037 -0.047 0.000 0.794 319 A CB -0.700 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.184 119.004 121.223 -0.058 0.000 2.803 320 L HA 0.349 4.689 4.340 0.000 0.000 0.246 320 L C 1.172 178.018 176.870 -0.039 0.000 1.100 320 L CA 0.223 54.966 54.840 -0.161 0.000 0.919 320 L CB 0.252 42.090 42.059 -0.369 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.887 123.739 122.820 0.053 0.000 2.340 321 A HA 0.513 4.833 4.320 0.000 0.000 0.268 321 A C -2.324 175.226 177.584 -0.057 0.000 1.100 321 A CA -1.077 50.969 52.037 0.015 0.000 0.803 321 A CB -0.329 18.461 19.000 -0.349 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 nan 4.420 nan 0.000 0.263 322 P C 0.631 177.886 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.251 63.100 -0.035 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.006 0.000 0.799 323 S N 1.423 117.093 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 0.000 0.000 0.243 323 S C 1.579 176.148 174.600 -0.051 0.000 1.003 323 S CA 1.770 59.938 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.034 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.986 113.542 114.554 -0.044 0.000 3.098 324 T HA 0.151 4.501 4.350 0.000 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.373 62.454 62.100 -0.033 0.000 1.092 324 T CB -0.259 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.628 121.173 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 0.000 0.000 0.329 325 M C -0.341 175.899 176.300 -0.100 0.000 1.180 325 M CA -0.908 54.316 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.995 32.600 -0.320 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.173 123.543 120.400 -0.051 0.000 2.213 326 K HA 0.491 4.811 4.320 0.000 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.868 326 K CB 0.678 33.189 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.749 124.326 120.570 0.013 0.000 2.488 327 I HA 0.338 4.508 4.170 0.000 0.000 0.299 327 I C -0.521 175.641 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.459 39.480 38.000 0.036 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.413 126.871 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 0.000 0.000 0.266 328 K C -1.883 174.757 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.064 0.000 0.919 328 K CB 0.868 33.400 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.419 4.170 0.000 0.000 0.290 329 I C -0.051 176.085 176.117 0.032 0.000 1.069 329 I CA -0.743 60.588 61.300 0.051 0.000 1.237 329 I CB -0.013 38.020 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.878 120.570 0.027 0.000 2.371 330 I HA 0.444 4.614 4.170 0.000 0.000 0.290 330 I C 0.652 176.776 176.117 0.012 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.333 39.338 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.557 122.820 0.004 0.000 2.702 331 A HA 0.747 5.067 4.320 0.000 0.000 0.305 331 A C -2.550 175.027 177.584 -0.012 0.000 1.213 331 A CA -1.222 50.814 52.037 -0.002 0.000 0.745 331 A CB -0.185 18.815 19.000 0.000 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.735 175.549 177.300 -0.027 0.000 1.246 332 P CA -1.230 61.860 63.100 -0.017 0.000 0.795 332 P CB 0.839 32.531 31.700 -0.013 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.676 177.300 -0.050 0.000 1.152 333 P CA 1.476 64.555 63.100 -0.035 0.000 0.826 333 P CB 0.119 31.806 31.700 -0.021 0.000 0.790 334 E N 0.671 120.853 120.200 -0.029 0.000 2.494 334 E HA -0.074 4.276 4.350 0.000 0.000 0.193 334 E C 1.902 178.454 176.600 -0.080 0.000 1.074 334 E CA 0.068 56.447 56.400 -0.035 0.000 0.867 334 E CB -1.135 28.595 29.700 0.049 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.334 122.788 120.500 -0.077 0.000 2.204 335 R HA -0.297 4.044 4.340 0.000 0.000 0.253 335 R C 1.549 177.774 176.300 -0.126 0.000 1.172 335 R CA 1.908 57.963 56.100 -0.075 0.000 0.994 335 R CB -0.781 29.481 30.300 -0.064 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.606 119.637 120.400 -0.262 0.000 2.360 336 K HA -0.126 4.194 4.320 0.000 0.000 0.201 336 K C 0.187 176.560 176.600 -0.378 0.000 1.046 336 K CA 1.184 57.253 56.287 -0.363 0.000 0.945 336 K CB -0.005 32.177 32.500 -0.530 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.096 120.300 0.030 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.000 0.000 0.260 337 Y C 1.502 177.481 175.900 0.133 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.088 0.000 1.189 337 Y CB 0.412 38.919 38.460 0.077 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.027 115.819 115.700 0.154 0.000 2.359 338 S HA -0.192 4.278 4.470 0.000 0.000 0.223 338 S C 2.248 176.924 174.600 0.127 0.000 1.039 338 S CA 1.915 60.183 58.200 0.114 0.000 1.042 338 S CB -0.438 62.794 63.200 0.053 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.951 119.914 0.129 0.000 2.250 339 V HA -0.258 3.862 4.120 0.000 0.000 0.250 339 V C 1.836 178.001 176.094 0.119 0.000 1.060 339 V CA 2.232 64.597 62.300 0.109 0.000 1.030 339 V CB -0.729 31.163 31.823 0.115 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.078 121.415 121.300 0.062 0.000 2.381 340 W HA -0.091 4.569 4.660 0.000 0.000 0.301 340 W C 2.248 178.784 176.519 0.027 0.000 1.205 340 W CA 1.546 58.912 57.345 0.035 0.000 1.285 340 W CB -0.125 29.350 29.460 0.024 0.000 1.133 340 W HN 0.177 nan 8.180 nan 0.000 0.521 341 I N 0.218 120.933 120.570 0.242 0.000 2.315 341 I HA -0.162 4.008 4.170 0.000 0.000 0.248 341 I C 2.617 178.701 176.117 -0.055 0.000 1.117 341 I CA 1.445 62.827 61.300 0.137 0.000 1.404 341 I CB -1.177 36.952 38.000 0.215 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.250 108.800 -0.024 0.000 2.432 342 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 342 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 342 G C 1.685 176.560 174.900 -0.043 0.000 1.135 342 G CA 0.843 45.950 45.100 0.012 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.777 108.800 -0.213 0.000 2.408 343 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 343 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 343 G C 2.016 176.655 174.900 -0.436 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.344 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.047 115.414 115.700 -0.555 0.000 2.368 344 S HA -0.057 4.413 4.470 0.000 0.000 0.225 344 S C 2.366 176.835 174.600 -0.218 0.000 1.030 344 S CA 1.007 58.928 58.200 -0.466 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.504 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.154 0.000 2.090 345 I HA -0.159 4.011 4.170 0.000 0.000 0.236 345 I C 2.320 178.400 176.117 -0.061 0.000 1.064 345 I CA 1.108 62.368 61.300 -0.066 0.000 1.324 345 I CB -0.400 37.562 38.000 -0.064 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.291 121.223 -0.067 0.000 2.013 346 L HA -0.221 4.119 4.340 0.000 0.000 0.212 346 L C 2.380 178.873 176.870 -0.629 0.000 1.073 346 L CA 2.372 57.032 54.840 -0.300 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.469 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.469 120.977 122.820 -0.624 0.000 2.067 347 A HA -0.067 4.253 4.320 0.000 0.000 0.217 347 A C 2.323 179.869 177.584 -0.064 0.000 1.156 347 A CA 1.232 52.942 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.261 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.827 114.840 115.700 -0.056 0.000 2.501 348 S HA 0.212 4.682 4.470 0.000 0.000 0.220 348 S C 0.722 175.357 174.600 0.058 0.000 0.997 348 S CA -0.300 57.927 58.200 0.045 0.000 0.919 348 S CB -0.366 62.851 63.200 0.028 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.319 121.223 0.021 0.000 2.514 349 L HA 0.108 4.448 4.340 0.000 0.000 0.280 349 L C 1.344 178.275 176.870 0.102 0.000 1.223 349 L CA 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.036 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.592 117.338 115.700 0.076 0.000 2.383 350 S HA -0.158 4.312 4.470 0.000 0.000 0.229 350 S C 1.422 176.063 174.600 0.068 0.000 1.030 350 S CA 1.886 60.127 58.200 0.069 0.000 1.002 350 S CB -0.278 62.951 63.200 0.047 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.830 114.554 0.062 0.000 3.107 351 T HA 0.258 4.608 4.350 0.000 0.000 0.249 351 T C 1.063 175.772 174.700 0.014 0.000 1.096 351 T CA -0.139 61.981 62.100 0.034 0.000 1.012 351 T CB -0.306 68.572 68.868 0.015 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.686 119.950 -0.134 0.000 2.615 352 F HA 0.222 4.749 4.527 0.000 0.000 0.297 352 F C 2.403 178.039 175.800 -0.273 0.000 1.124 352 F CA 0.110 57.935 58.000 -0.292 0.000 1.451 352 F CB -0.117 38.644 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.487 119.800 -0.020 0.000 2.112 353 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 353 Q C 1.775 177.780 176.000 0.009 0.000 0.987 353 Q CA 1.872 57.770 55.803 0.159 0.000 0.858 353 Q CB -0.253 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.988 118.745 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.272 4.340 0.000 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.225 0.000 0.970 354 Q CA 0.595 56.328 55.803 -0.116 0.000 0.941 354 Q CB -0.175 28.514 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.313 117.965 119.600 -0.536 0.000 2.382 355 M HA 0.197 4.677 4.480 0.000 0.000 0.247 355 M C -0.438 175.570 176.300 -0.486 0.000 1.104 355 M CA -0.166 54.793 55.300 -0.568 0.000 1.030 355 M CB 0.177 32.282 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.955 122.963 121.300 -0.487 0.000 2.443 356 W HA 0.012 4.672 4.660 0.000 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.543 56.710 57.345 -0.155 0.000 1.305 356 W CB 0.076 29.483 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.677 125.523 120.570 0.459 0.000 2.436 357 I HA 0.010 4.180 4.170 0.000 0.000 0.289 357 I C 1.036 177.400 176.117 0.413 0.000 1.083 357 I CA -0.285 61.238 61.300 0.372 0.000 1.372 357 I CB -0.736 37.503 38.000 0.399 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 0.199 0.000 2.918 358 T HA 0.309 4.659 4.350 0.000 0.000 0.283 358 T C 1.194 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.327 62.100 0.099 0.000 1.041 358 T CB 1.360 70.254 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.563 120.820 120.400 -0.240 0.000 2.228 359 K HA -0.210 4.110 4.320 0.000 0.000 0.205 359 K C 2.039 178.527 176.600 -0.187 0.000 1.045 359 K CA 1.294 57.356 56.287 -0.376 0.000 0.931 359 K CB -0.557 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.573 nan 8.250 nan 0.000 0.458 360 Q N 1.154 120.892 119.800 -0.103 0.000 1.967 360 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.071 0.000 0.985 360 Q CA 1.974 57.737 55.803 -0.068 0.000 0.839 360 Q CB -0.207 28.508 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.371 119.801 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 0.000 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.855 58.244 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.285 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.679 121.825 120.300 -0.258 0.000 2.109 362 Y HA -0.208 4.342 4.550 0.000 0.000 0.285 362 Y C 1.776 177.565 175.900 -0.184 0.000 1.131 362 Y CA 1.862 59.795 58.100 -0.278 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.302 120.400 -0.271 0.000 2.271 363 D HA -0.183 4.457 4.640 0.000 0.000 0.207 363 D C 1.739 177.901 176.300 -0.231 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.637 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.517 119.578 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 0.000 0.000 0.192 364 E C 1.622 178.150 176.600 -0.120 0.000 0.973 364 E CA 0.372 56.698 56.400 -0.124 0.000 0.851 364 E CB 0.398 30.051 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.303 122.820 -0.127 0.000 2.382 365 A HA 0.487 4.808 4.320 0.000 0.000 0.228 365 A C 0.950 178.482 177.584 -0.086 0.000 1.217 365 A CA 0.544 52.535 52.037 -0.076 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.014 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.362 108.306 108.800 -0.220 0.000 2.829 366 G HA2 -0.140 3.820 3.960 0.000 0.000 0.628 366 G HA3 -0.140 3.820 3.960 0.000 0.000 0.628 366 G C -1.608 173.330 174.900 0.063 0.000 1.412 366 G CA -0.269 44.697 45.100 -0.223 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.470 177.300 0.260 0.000 1.144 367 P CA 1.573 64.922 63.100 0.415 0.000 0.783 367 P CB 0.048 31.929 31.700 0.303 0.000 0.771 368 S N -0.643 115.164 115.700 0.179 0.000 2.374 368 S HA -0.217 4.253 4.470 0.000 0.000 0.227 368 S C 1.740 176.444 174.600 0.174 0.000 1.037 368 S CA 1.123 59.426 58.200 0.171 0.000 1.024 368 S CB -1.038 62.225 63.200 0.105 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.605 120.570 0.155 0.000 2.113 369 I HA -0.156 4.014 4.170 0.000 0.000 0.242 369 I C 2.177 178.372 176.117 0.129 0.000 1.057 369 I CA 1.610 62.989 61.300 0.132 0.000 1.314 369 I CB -0.597 37.493 38.000 0.149 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.485 119.533 119.914 0.174 0.000 2.951 370 V HA -0.192 3.928 4.120 0.000 0.000 0.255 370 V C 2.451 178.585 176.094 0.065 0.000 1.088 370 V CA 1.654 64.028 62.300 0.125 0.000 1.109 370 V CB -0.887 31.034 31.823 0.164 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.494 120.596 119.070 0.054 0.000 2.457 371 H HA -0.014 4.542 4.556 0.000 0.000 0.297 371 H C 1.398 176.737 175.328 0.018 0.000 1.092 371 H CA 1.542 57.609 56.048 0.033 0.000 1.309 371 H CB -0.166 29.625 29.762 0.047 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.336 120.500 -0.274 0.000 2.786 372 R HA 0.000 4.340 4.340 0.000 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.236 0.000 0.921 372 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535