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 1o1b_1_9 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD 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 -0.021 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 1.386 121.565 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.115 4.350 0.000 0.000 0.222 2 E C 1.031 177.578 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.070 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 -2.153 118.210 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.653 4.640 0.000 0.000 0.223 3 D C 1.304 177.616 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.486 40.227 40.800 -0.144 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 0.037 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 0.079 0.000 0.994 4 E CA 2.193 58.633 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.404 nan 8.360 nan 0.000 0.453 5 T N -1.972 112.616 114.554 0.056 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 0.159 0.000 1.043 5 T CA 1.445 63.582 62.100 0.063 0.000 1.140 5 T CB -0.627 68.242 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.220 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 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 0.506 62.734 62.100 0.213 0.000 1.119 6 T CB -0.460 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.688 122.820 0.202 0.000 2.409 7 A HA 0.579 4.899 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 51.743 52.037 0.167 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.372 123.654 121.223 0.099 0.000 2.344 8 L HA 0.635 4.975 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 -0.023 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.389 nan 8.230 nan 0.000 0.442 9 V N 1.273 121.178 119.914 -0.015 0.000 2.482 9 V HA 0.239 4.359 4.120 0.000 0.000 0.295 9 V C -0.812 175.359 176.094 0.130 0.000 1.026 9 V CA -0.549 61.705 62.300 -0.077 0.000 0.856 9 V CB 1.911 33.409 31.823 -0.542 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.420 123.773 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 0.000 0.000 0.324 10 C C -0.524 174.555 174.990 0.148 0.000 1.226 10 C CA -0.459 58.644 59.018 0.142 0.000 1.450 10 C CB 0.259 28.035 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.807 125.338 120.400 0.218 0.000 2.412 11 D HA 0.269 4.909 4.640 0.000 0.000 0.224 11 D C -0.292 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.165 0.000 0.850 11 D CB 0.541 41.493 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.897 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.170 4.740 0.000 0.000 0.257 12 N C 0.177 175.683 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.049 108.820 108.800 -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 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.820 114.875 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 0.000 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.430 59.628 58.200 -0.003 0.000 0.965 14 S CB 0.056 63.238 63.200 -0.031 0.000 0.798 14 S HN 0.805 nan 8.310 nan 0.000 0.488 15 G N 0.066 108.892 108.800 0.044 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 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.206 122.405 121.223 -0.040 0.000 2.354 16 L HA 0.640 4.980 4.340 0.000 0.000 0.269 16 L C -0.358 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.168 53.604 54.840 -0.113 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.163 121.816 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.623 4.120 0.000 0.000 0.292 17 V C -0.179 175.709 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.191 62.300 -0.481 0.000 0.945 17 V CB 1.802 33.051 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.943 123.242 120.400 -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 -0.138 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.280 4.320 0.000 0.000 0.290 19 A C -0.580 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.203 51.847 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.317 107.498 108.800 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 -1.665 173.145 174.900 -0.149 0.000 1.308 20 G CA -0.750 44.317 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.520 119.950 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 -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.065 41.144 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.978 124.922 122.820 0.207 0.000 2.520 22 A HA 0.463 4.783 4.320 0.000 0.000 0.245 22 A C 1.120 178.787 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.673 18.357 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.204 111.060 108.800 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 0.044 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.286 45.100 0.113 0.000 0.783 23 G HN 0.764 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 0.597 177.078 176.300 0.302 0.000 1.221 24 D CA 0.161 54.325 54.000 0.273 0.000 0.891 24 D CB 0.642 41.649 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.794 119.735 120.400 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 0.232 0.000 0.984 25 D CA 0.489 54.606 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.924 122.820 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 20.483 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.108 nan 4.420 nan 0.000 0.264 27 P C 0.172 177.047 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.557 0.000 0.763 27 P CB 0.892 31.634 31.700 -1.596 0.000 0.810 28 R N 3.296 123.527 120.500 -0.447 0.000 2.148 28 R HA 0.111 4.451 4.340 0.000 0.000 0.223 28 R C 0.396 176.607 176.300 -0.148 0.000 1.088 28 R CA 1.092 57.090 56.100 -0.171 0.000 0.985 28 R CB -0.305 30.000 30.300 0.009 0.000 0.880 28 R HN 0.620 nan 8.270 nan 0.000 0.451 29 A N -0.449 122.259 122.820 -0.186 0.000 2.381 29 A HA 0.636 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 1.914 20.967 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.724 122.704 119.914 0.110 0.000 2.623 30 V HA 0.816 4.936 4.120 0.000 0.000 0.304 30 V C -0.969 175.294 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.061 0.000 0.882 30 V CB 0.862 32.671 31.823 -0.024 0.000 1.002 30 V HN 1.174 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.519 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 0.000 0.000 0.309 31 F C -3.137 172.645 175.800 -0.031 0.000 1.132 31 F CA -2.418 55.572 58.000 -0.017 0.000 0.957 31 F CB 1.339 40.342 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.256 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.017 63.111 63.100 -0.009 0.000 0.776 32 P CB 1.409 33.099 31.700 -0.018 0.000 0.876 33 S N 2.346 117.938 115.700 -0.180 0.000 3.548 33 S HA 0.262 4.732 4.470 0.000 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.582 57.482 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.355 120.728 120.570 -0.329 0.000 2.957 34 I HA 0.671 4.841 4.170 0.000 0.000 0.310 34 I C -0.477 175.507 176.117 -0.222 0.000 1.063 34 I CA -1.279 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.438 39.174 38.000 -0.441 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.554 121.357 119.914 -0.184 0.000 2.532 35 V HA 0.625 4.745 4.120 0.000 0.000 0.294 35 V C 0.208 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.743 33.510 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.127 111.916 108.800 -0.017 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 -0.825 174.112 174.900 0.062 0.000 1.127 36 G CA -0.678 44.430 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.271 122.793 120.500 0.037 0.000 2.435 37 R HA 0.437 4.777 4.340 0.000 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.335 53.786 56.100 0.035 0.000 0.867 37 R CB 1.891 32.192 30.300 0.001 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.018 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.123 63.254 63.100 0.051 0.000 0.763 38 P CB 0.775 32.538 31.700 0.105 0.000 0.790 39 R N 2.027 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.271 4.340 0.000 0.000 0.224 39 R C 0.241 176.232 176.300 -0.516 0.000 1.101 39 R CA 1.053 56.993 56.100 -0.266 0.000 0.995 39 R CB -0.367 29.740 30.300 -0.321 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.137 117.943 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 0.000 0.000 0.371 40 H C -0.648 174.692 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.959 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.927 4.340 0.000 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.095 55.759 55.803 0.086 0.000 0.915 41 Q CB 1.701 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.574 108.800 0.064 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 -1.408 173.525 174.900 0.055 0.000 1.297 42 G CA -0.123 45.008 45.100 0.051 0.000 0.853 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 V N -2.796 117.146 119.914 0.047 0.000 3.130 43 V HA 0.901 5.021 4.120 0.000 0.000 0.310 43 V C 0.013 176.136 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.477 121.114 119.600 0.061 0.000 2.291 44 M HA 0.459 4.939 4.480 0.000 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.513 122.442 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 0.000 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.686 63.998 62.300 0.020 0.000 1.089 45 V CB -0.352 31.480 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.469 113.281 108.800 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 -0.119 174.793 174.900 0.020 0.000 0.997 46 G CA 0.206 45.317 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.001 120.617 119.600 0.027 0.000 2.494 47 M HA 0.682 5.162 4.480 0.000 0.000 0.300 47 M C 1.099 177.411 176.300 0.021 0.000 1.189 47 M CA 0.494 55.810 55.300 0.028 0.000 0.982 47 M CB 1.425 34.052 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.096 108.710 108.800 0.011 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 -0.813 174.089 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.008 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.411 4.340 0.000 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.605 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.701 123.069 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.410 4.320 0.000 0.000 0.255 50 K C 0.433 176.958 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.866 56.287 -0.168 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.373 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.408 120.725 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 0.000 0.000 0.207 51 D C 0.274 176.522 176.300 -0.086 0.000 0.966 51 D CA 0.347 54.296 54.000 -0.085 0.000 0.868 51 D CB 0.638 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.186 nan 8.370 nan 0.000 0.514 52 S N -1.773 113.817 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 0.000 0.000 0.269 52 S C -2.245 172.197 174.600 -0.263 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.075 64.213 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.490 120.748 120.300 -0.071 0.000 2.524 53 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 53 Y C -0.549 175.265 175.900 -0.143 0.000 1.005 53 Y CA -0.552 57.493 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.873 121.752 119.914 -0.058 0.000 2.841 54 V HA 0.796 4.916 4.120 0.000 0.000 0.310 54 V C 0.318 176.245 176.094 -0.278 0.000 1.090 54 V CA -0.254 61.913 62.300 -0.222 0.000 0.930 54 V CB 1.321 32.915 31.823 -0.381 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.933 112.666 108.800 -0.111 0.000 2.531 55 G HA2 -0.292 3.668 3.960 0.000 0.000 0.274 55 G HA3 -0.292 3.668 3.960 0.000 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.952 46.079 45.100 0.044 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -0.000 0.000 2.149 56 D HA 0.110 4.750 4.640 0.000 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.314 55.311 54.000 -0.005 0.000 0.835 56 D CB -0.029 40.776 40.800 0.008 0.000 0.966 56 D HN 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.160 120.344 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.212 4.350 0.000 0.000 0.195 57 E C 1.981 178.493 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.039 0.000 0.821 57 E CB 0.010 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.600 123.369 122.820 -0.085 0.000 1.970 58 A HA -0.170 4.150 4.320 0.000 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.048 53.018 52.037 -0.112 0.000 0.645 58 A CB -0.160 18.799 19.000 -0.068 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.785 120.532 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.224 4.340 0.000 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.427 58.190 55.803 -0.067 0.000 0.833 59 Q CB -0.481 28.234 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.349 115.304 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.348 4.470 0.000 0.000 0.231 60 S C 1.258 175.795 174.600 -0.106 0.000 1.022 60 S CA 1.152 59.306 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.958 63.200 -0.068 0.000 0.803 60 S HN 0.318 nan 8.310 nan 0.000 0.480 61 K N 1.250 121.547 120.400 -0.172 0.000 2.570 61 K HA 0.233 4.553 4.320 0.000 0.000 0.210 61 K C 1.685 178.192 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.917 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.334 120.106 120.500 -0.099 0.000 2.152 62 R HA -0.069 4.271 4.340 0.000 0.000 0.232 62 R C 1.800 178.077 176.300 -0.039 0.000 1.117 62 R CA 1.494 57.554 56.100 -0.067 0.000 0.981 62 R CB -0.611 29.664 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.454 111.235 108.800 -0.032 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 1.472 176.379 174.900 0.011 0.000 1.127 63 G CA 0.927 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.184 118.385 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 0.000 0.000 0.337 64 I C -0.145 175.990 176.117 0.029 0.000 1.359 64 I CA -0.387 60.943 61.300 0.050 0.000 1.098 64 I CB 0.180 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.591 121.809 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 0.000 0.000 0.261 65 L C -0.283 176.579 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.029 44.076 42.059 -0.020 0.000 1.366 65 L HN 0.033 nan 8.230 nan 0.000 0.423 66 T N -0.164 114.381 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.910 4.350 0.000 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.459 62.100 -0.013 0.000 0.955 66 T CB 0.686 69.543 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.454 121.223 -0.012 0.000 2.349 67 L HA 0.480 4.820 4.340 0.000 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.322 54.497 54.840 -0.035 0.000 0.820 67 L CB 0.843 42.883 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.972 123.332 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.701 4.320 0.000 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.227 122.472 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.723 4.550 0.000 0.000 0.344 69 Y C -1.667 174.144 175.900 -0.148 0.000 0.982 69 Y CA -1.912 56.117 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.107 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.431 64.426 63.100 -0.176 0.000 0.795 70 P CB 0.415 31.958 31.700 -0.261 0.000 0.775 71 I N 0.200 120.688 120.570 -0.136 0.000 2.405 71 I HA 0.165 4.335 4.170 0.000 0.000 0.280 71 I C 0.254 176.306 176.117 -0.109 0.000 1.027 71 I CA -0.570 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.254 39.176 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 0.000 0.000 0.281 72 E C -0.399 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.532 30.145 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.337 4.556 0.000 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 74 G C 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.277 45.420 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.624 122.213 120.570 0.032 0.000 2.385 75 I HA 0.441 4.611 4.170 0.000 0.000 0.294 75 I C 0.980 177.039 176.117 -0.097 0.000 0.988 75 I CA -1.600 59.703 61.300 0.005 0.000 1.265 75 I CB 1.260 39.288 38.000 0.046 0.000 1.388 75 I HN 0.047 nan 8.210 nan 0.000 0.480 76 I N 5.631 126.078 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.194 4.170 0.000 0.000 0.289 76 I C 1.313 177.140 176.117 -0.484 0.000 1.083 76 I CA 0.409 61.414 61.300 -0.492 0.000 1.372 76 I CB 0.525 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 3.560 117.894 114.554 -0.367 0.000 3.039 77 T HA 0.039 4.389 4.350 0.000 0.000 0.250 77 T C 0.601 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.505 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.337 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.969 4.740 0.000 0.000 0.267 78 N C -0.597 174.733 175.510 -0.300 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.741 39.161 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.352 122.646 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.694 4.660 0.000 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.106 57.454 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 0.000 0.000 0.199 80 D C 1.076 177.400 176.300 0.038 0.000 0.980 80 D CA 1.534 55.595 54.000 0.101 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.006 nan 8.370 nan 0.000 0.460 81 D N -0.013 120.373 120.400 -0.023 0.000 2.264 81 D HA -0.105 4.535 4.640 0.000 0.000 0.208 81 D C 1.896 178.104 176.300 -0.153 0.000 0.966 81 D CA 0.485 54.439 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.474 119.934 119.600 -0.234 0.000 2.160 82 M HA -0.048 4.432 4.480 0.000 0.000 0.264 82 M C 1.879 177.929 176.300 -0.416 0.000 1.073 82 M CA 1.323 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.149 32.026 32.600 -0.709 0.000 1.358 82 M HN -0.100 nan 8.290 nan 0.000 0.422 83 E N -0.236 119.967 120.200 0.004 0.000 2.160 83 E HA -0.258 4.092 4.350 0.000 0.000 0.195 83 E C 1.853 178.692 176.600 0.399 0.000 0.991 83 E CA 1.351 58.009 56.400 0.431 0.000 0.810 83 E CB -0.013 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.198 120.697 120.400 0.165 0.000 2.026 84 K HA -0.120 4.200 4.320 0.000 0.000 0.208 84 K C 2.208 178.903 176.600 0.158 0.000 1.048 84 K CA 1.608 57.980 56.287 0.142 0.000 0.929 84 K CB -0.125 32.390 32.500 0.024 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.439 85 I N -0.308 120.260 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.884 4.170 0.000 0.000 0.248 85 I C 2.082 178.250 176.117 0.086 0.000 1.115 85 I CA 0.949 62.255 61.300 0.010 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.344 nan 8.210 nan 0.000 0.418 86 W N 0.846 122.156 121.300 0.016 0.000 2.355 86 W HA -0.204 4.456 4.660 0.000 0.000 0.309 86 W C 2.680 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.625 58.762 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.357 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.402 117.871 119.070 0.338 0.000 2.319 87 H HA -0.266 4.290 4.556 0.000 0.000 0.297 87 H C 2.305 177.856 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.660 119.070 0.376 0.000 2.352 88 H HA -0.119 4.437 4.556 0.000 0.000 0.299 88 H C 2.050 177.422 175.328 0.074 0.000 1.097 88 H CA 2.346 58.522 56.048 0.214 0.000 1.311 88 H CB -0.293 29.545 29.762 0.128 0.000 1.377 88 H HN 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.081 114.652 114.554 0.028 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 -0.183 0.000 1.038 89 T CA 1.483 63.547 62.100 -0.061 0.000 1.144 89 T CB -0.465 68.350 68.868 -0.089 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 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 0.000 0.000 0.295 90 F C 2.245 177.838 175.800 -0.345 0.000 1.120 90 F CA 0.397 58.159 58.000 -0.395 0.000 1.205 90 F CB -1.268 37.300 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 91 Y C 1.828 177.695 175.900 -0.056 0.000 1.123 91 Y CA 1.258 59.349 58.100 -0.015 0.000 1.201 91 Y CB -0.870 37.558 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.270 117.421 118.700 -0.015 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 -0.222 0.000 1.040 92 N CA 0.407 53.366 53.050 -0.152 0.000 0.890 92 N CB 0.079 38.368 38.487 -0.330 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.012 4.338 4.350 0.000 0.000 0.191 93 E C 1.801 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.083 29.431 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.279 120.906 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 0.000 0.000 0.223 94 L C 0.558 177.472 176.870 0.074 0.000 1.113 94 L CA -0.000 54.849 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.077 120.441 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 0.000 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.035 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.985 116.936 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 0.000 0.000 0.314 96 V C 0.654 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.032 0.000 1.021 96 V CB 1.885 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 3.290 126.106 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.010 4.320 0.000 0.000 0.298 97 A C -1.083 176.411 177.584 -0.150 0.000 1.208 97 A CA -1.577 50.436 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 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 0.692 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.041 63.785 63.100 -0.593 0.000 0.800 98 P CB 0.202 31.165 31.700 -1.228 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 -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.720 120.875 120.200 -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 -0.390 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 1.502 120.469 119.070 -0.172 0.000 2.547 101 H HA 0.407 4.963 4.556 0.000 0.000 0.342 101 H C -2.580 172.599 175.328 -0.248 0.000 1.048 101 H CA -1.718 54.224 56.048 -0.177 0.000 1.204 101 H CB 2.310 31.979 29.762 -0.155 0.000 1.493 101 H HN 0.035 nan 8.280 nan 0.000 0.511 102 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 -0.101 62.705 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 3.554 118.049 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.764 4.350 0.000 0.000 0.297 103 T C -0.388 174.490 174.700 0.295 0.000 1.015 103 T CA -0.437 61.698 62.100 0.058 0.000 0.963 103 T CB 0.222 69.044 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.460 126.878 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 0.000 0.000 0.289 104 L C -1.042 175.887 176.870 0.097 0.000 1.044 104 L CA -0.538 54.459 54.840 0.261 0.000 0.807 104 L CB 0.317 42.431 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 0.000 0.000 0.268 105 L C 0.120 177.014 176.870 0.041 0.000 1.015 105 L CA -0.713 54.151 54.840 0.039 0.000 0.807 105 L CB 2.183 44.244 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.444 114.554 0.059 0.000 2.908 106 T HA 0.647 4.997 4.350 0.000 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.041 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.078 121.298 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 0.000 0.000 0.265 107 E C -0.609 175.996 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.676 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 1.000 123.825 122.820 0.009 0.000 2.287 108 A HA 0.382 4.702 4.320 0.000 0.000 0.273 108 A C -1.756 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.357 50.654 52.037 -0.043 0.000 0.817 108 A CB -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.170 nan 4.420 nan 0.000 0.218 109 P C 0.223 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.620 64.556 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.628 0.000 0.794 110 L N -2.410 118.788 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.614 4.340 0.000 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.406 41.669 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.292 121.018 118.700 0.042 0.000 2.440 111 N HA 0.085 4.825 4.740 0.000 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.021 52.074 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 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 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.954 123.370 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 4.320 0.000 0.000 0.209 113 K C 1.804 178.248 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.157 0.000 0.927 113 K CB -0.572 31.738 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.561 124.309 122.820 -0.120 0.000 1.969 114 A HA -0.163 4.157 4.320 0.000 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.597 53.582 52.037 -0.087 0.000 0.635 114 A CB -0.360 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.457 118.290 118.700 0.079 0.000 2.171 115 N HA -0.091 4.649 4.740 0.000 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.328 54.518 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.806 120.500 0.151 0.000 2.081 116 R HA -0.054 4.286 4.340 0.000 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.305 57.497 56.100 0.154 0.000 0.960 116 R CB 0.012 30.431 30.300 0.199 0.000 0.856 116 R HN 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.047 0.000 2.110 117 E HA -0.218 4.132 4.350 0.000 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.053 57.474 56.400 0.034 0.000 0.804 117 E CB 0.040 29.729 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.123 0.000 2.031 118 K HA -0.096 4.224 4.320 0.000 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.373 57.473 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.351 119.600 0.068 0.000 2.460 119 M HA -0.038 4.442 4.480 0.000 0.000 0.263 119 M C 1.025 177.340 176.300 0.026 0.000 1.071 119 M CA 1.663 57.125 55.300 0.269 0.000 1.096 119 M CB -0.477 32.405 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.675 115.219 114.554 -0.015 0.000 2.894 120 T HA -0.098 4.252 4.350 0.000 0.000 0.258 120 T C 1.934 176.549 174.700 -0.141 0.000 1.043 120 T CA 1.305 63.337 62.100 -0.114 0.000 1.141 120 T CB -0.218 68.647 68.868 -0.005 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 -0.029 0.000 2.077 121 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 121 Q C 2.202 178.226 176.000 0.041 0.000 0.989 121 Q CA 1.644 57.476 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.059 0.000 2.500 122 I HA -0.237 3.933 4.170 0.000 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.403 61.781 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.053 119.550 119.600 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 -1.016 31.323 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.599 120.484 119.950 -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 59.053 58.000 -0.129 0.000 1.290 124 F CB -0.707 38.036 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.039 119.273 120.200 0.186 0.000 2.250 125 E HA -0.067 4.283 4.350 0.000 0.000 0.192 125 E C 1.938 178.581 176.600 0.072 0.000 0.986 125 E CA 1.452 57.949 56.400 0.163 0.000 0.849 125 E CB -0.068 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 -2.461 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.439 4.350 0.000 0.000 0.249 126 T C 1.283 175.849 174.700 -0.224 0.000 1.039 126 T CA -0.109 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.095 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 1.847 121.856 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 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 -0.645 57.382 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 0.848 119.648 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 0.000 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.114 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.038 117.894 119.914 0.031 0.000 2.881 129 V HA 0.422 4.542 4.120 0.000 0.000 0.303 129 V C -0.487 175.646 176.094 0.065 0.000 1.070 129 V CA -0.608 61.648 62.300 -0.073 0.000 1.074 129 V CB 0.861 32.541 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.036 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.126 65.248 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.081 0.000 0.788 131 A N -1.401 121.469 122.820 0.084 0.000 2.612 131 A HA 0.738 5.058 4.320 0.000 0.000 0.293 131 A C -0.733 176.889 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.201 0.000 0.680 131 A CB 1.153 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.456 119.319 119.600 0.292 0.000 3.079 132 M HA 0.931 5.411 4.480 0.000 0.000 0.277 132 M C -1.068 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.390 33.872 32.600 -0.197 0.000 1.690 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 Y N -0.828 119.629 120.300 0.261 0.000 2.457 133 Y HA 0.648 5.198 4.550 0.000 0.000 0.322 133 Y C -2.363 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.094 57.096 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.183 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.705 125.377 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.939 4.120 0.000 0.000 0.285 134 V C 0.031 175.914 176.094 -0.353 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.232 0.000 0.831 134 V CB 0.927 32.667 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.769 128.523 122.820 -0.110 0.000 2.293 135 A HA 0.832 5.152 4.320 0.000 0.000 0.302 135 A C -0.328 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.461 52.037 -0.045 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.218 121.760 120.570 -0.046 0.000 2.472 136 I HA 0.061 4.231 4.170 0.000 0.000 0.290 136 I C 1.432 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.011 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.323 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.201 123.976 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 1.999 57.790 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.459 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.124 4.320 0.000 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.661 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.896 4.120 0.000 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.868 64.164 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.153 31.823 -0.031 0.000 0.666 139 V HN 0.590 nan 8.190 nan 0.000 0.456 140 L N -0.686 120.557 121.223 0.034 0.000 2.156 140 L HA -0.080 4.260 4.340 0.000 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.252 nan 8.230 nan 0.000 0.439 141 S N 0.202 115.934 115.700 0.054 0.000 2.368 141 S HA -0.162 4.308 4.470 0.000 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.185 59.411 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.543 121.796 121.223 0.049 0.000 2.012 142 L HA -0.108 4.232 4.340 0.000 0.000 0.210 142 L C 2.073 178.977 176.870 0.057 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.023 120.302 120.300 -0.034 0.000 2.242 143 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 143 Y C 2.286 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.277 59.352 58.100 -0.040 0.000 1.181 143 Y CB -0.584 37.845 38.460 -0.052 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 -0.191 0.000 2.125 144 A HA -0.108 4.212 4.320 0.000 0.000 0.219 144 A C 2.119 179.605 177.584 -0.163 0.000 1.156 144 A CA 1.463 53.372 52.037 -0.213 0.000 0.671 144 A CB -1.026 17.940 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.822 113.809 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 0.000 0.000 0.236 145 S C 1.332 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.789 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.608 3.960 0.000 0.000 0.229 146 G HA3 -0.352 3.608 3.960 0.000 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.436 120.914 120.500 -0.036 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 0.056 0.000 1.157 147 R CA 0.599 56.703 56.100 0.006 0.000 1.187 147 R CB 0.346 30.642 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.828 110.736 114.554 0.018 0.000 2.975 148 T HA 0.166 4.516 4.350 0.000 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 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 0.575 nan 8.240 nan 0.000 0.514 149 T N 1.120 115.623 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.100 4.350 0.000 0.000 0.292 149 T C -0.139 174.542 174.700 -0.032 0.000 1.012 149 T CA -0.333 61.707 62.100 -0.100 0.000 0.982 149 T CB 1.832 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 1.199 109.994 108.800 -0.009 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 0.435 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.823 4.170 0.000 0.000 0.289 151 I C -0.832 175.277 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.789 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.343 nan 8.210 nan 0.000 0.429 152 V N 7.882 127.788 119.914 -0.013 0.000 2.407 152 V HA 0.272 4.392 4.120 0.000 0.000 0.278 152 V C -0.112 175.988 176.094 0.011 0.000 1.037 152 V CA -0.582 61.719 62.300 0.001 0.000 0.900 152 V CB 1.491 33.312 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.913 126.150 121.223 0.023 0.000 2.255 153 L HA 0.585 4.925 4.340 0.000 0.000 0.289 153 L C -0.509 176.381 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.916 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.895 123.325 120.400 0.051 0.000 2.308 154 D HA 0.504 5.144 4.640 0.000 0.000 0.242 154 D C -1.421 174.914 176.300 0.058 0.000 1.059 154 D CA 0.020 54.051 54.000 0.053 0.000 0.830 154 D CB 1.865 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.660 115.700 0.029 0.000 2.750 155 S HA 0.682 5.152 4.470 0.000 0.000 0.276 155 S C 0.002 174.602 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.735 63.931 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.494 108.800 0.011 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 0.248 175.149 174.900 0.001 0.000 1.417 156 G CA 0.121 45.222 45.100 0.003 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.398 119.006 120.400 0.006 0.000 2.338 157 D HA 0.161 4.801 4.640 0.000 0.000 0.224 157 D C 2.204 178.499 176.300 -0.008 0.000 0.967 157 D CA 1.338 55.337 54.000 -0.002 0.000 0.896 157 D CB 0.161 40.961 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.270 4.230 3.960 0.000 0.000 0.206 158 G HA3 0.270 4.230 3.960 0.000 0.000 0.206 158 G C 0.087 175.108 174.900 0.201 0.000 1.115 158 G CA 0.388 45.511 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.439 118.538 119.914 0.106 0.000 2.914 159 V HA 0.788 4.908 4.120 0.000 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.468 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.504 115.959 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.105 4.350 0.000 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.183 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.670 119.719 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 0.000 0.000 0.354 161 H C -0.984 174.321 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.593 119.366 118.700 0.121 0.000 2.448 162 N HA 0.443 5.183 4.740 0.000 0.000 0.279 162 N C -1.688 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.500 52.571 53.050 0.034 0.000 0.898 162 N CB 2.342 40.830 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.043 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 0.000 0.000 0.281 163 V C -2.362 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.471 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.225 31.823 -0.112 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 -0.662 176.587 177.300 -0.085 0.000 1.243 164 P CA 0.073 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.681 32.319 31.700 -0.103 0.000 0.856 165 I N 3.895 124.444 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 0.000 0.000 0.291 165 I C -0.811 175.343 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.624 39.603 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.553 125.862 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 166 Y C 0.360 176.313 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.534 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 4.266 124.210 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.064 4.350 0.000 0.000 0.244 167 E C 1.127 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.844 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.230 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.171 108.800 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 0.095 0.000 0.996 168 G CA 0.097 45.216 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.772 123.088 120.300 0.026 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 0.035 0.000 0.976 169 Y CA -0.739 57.382 58.100 0.035 0.000 1.190 169 Y CB 0.454 38.951 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 -0.397 0.000 2.511 170 A HA 0.283 4.603 4.320 0.000 0.000 0.242 170 A C -0.535 176.597 177.584 -0.752 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.905 126.819 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.561 4.340 0.000 0.000 0.280 171 L C -1.021 175.505 176.870 -0.574 0.000 1.111 171 L CA -1.541 52.973 54.840 -0.543 0.000 0.909 171 L CB 0.924 42.779 42.059 -0.341 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 0.990 178.151 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.221 31.474 31.700 -0.009 0.000 0.792 173 H N -1.715 117.342 119.070 -0.022 0.000 2.553 173 H HA 0.463 5.020 4.556 0.000 0.000 0.269 173 H C 1.194 176.508 175.328 -0.024 0.000 1.011 173 H CA 0.830 56.871 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.976 123.545 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.595 4.320 0.000 0.000 0.237 174 A C 0.868 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.485 51.427 52.037 -0.209 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.235 4.170 0.000 0.000 0.286 175 I C -0.094 176.016 176.117 -0.012 0.000 1.175 175 I CA 0.773 62.030 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.006 126.621 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 0.000 0.000 0.308 176 M C -0.588 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.834 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.372 122.827 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.070 4.340 0.000 0.000 0.301 177 R C -2.104 174.052 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 31.807 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -0.276 0.000 2.372 178 L HA 0.386 4.726 4.340 0.000 0.000 0.273 178 L C -1.193 175.531 176.870 -0.243 0.000 0.989 178 L CA -0.315 54.400 54.840 -0.208 0.000 0.841 178 L CB 1.745 43.710 42.059 -0.157 0.000 1.225 178 L HN 0.639 nan 8.230 nan 0.000 0.414 179 D N 5.843 126.078 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.933 4.640 0.000 0.000 0.231 179 D C -0.688 175.509 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.340 0.000 1.024 179 D CB -0.401 40.059 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.681 119.472 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.205 4.340 0.000 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.844 54.840 -0.074 0.000 0.866 180 L CB 1.571 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.059 nan 8.230 nan 0.000 0.404 181 A N 2.571 125.380 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 0.000 0.000 0.282 181 A C 0.978 178.576 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.038 19.041 19.000 0.006 0.000 1.387 181 A HN 1.095 nan 8.150 nan 0.000 0.592 182 G N -0.514 108.307 108.800 0.034 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 1.437 176.361 174.900 0.039 0.000 1.121 182 G CA 1.365 46.499 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.278 4.340 0.000 0.000 0.231 183 R C 2.199 178.497 176.300 -0.004 0.000 1.136 183 R CA 1.836 57.925 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.925 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.447 120.849 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 0.000 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.071 55.080 54.000 0.016 0.000 0.833 184 D CB -0.091 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.084 4.256 4.340 0.000 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.538 56.442 54.840 0.106 0.000 0.775 185 L CB -0.768 41.365 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.408 113.183 114.554 0.062 0.000 2.942 186 T HA -0.098 4.252 4.350 0.000 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.185 63.291 62.100 0.009 0.000 1.139 186 T CB -0.098 68.763 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.027 120.385 120.400 0.020 0.000 2.234 187 D HA 0.019 4.659 4.640 0.000 0.000 0.205 187 D C 1.439 177.768 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.855 187 D CB -0.171 40.641 40.800 0.019 0.000 0.951 187 D HN 0.410 nan 8.370 nan 0.000 0.500 188 Y N 1.004 121.287 120.300 -0.028 0.000 2.286 188 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 188 Y C 1.910 177.793 175.900 -0.029 0.000 1.124 188 Y CA 0.663 58.754 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.253 121.386 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.156 4.340 0.000 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.227 56.918 54.840 -0.249 0.000 0.747 189 L CB -1.077 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.328 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.299 4.181 4.480 0.000 0.000 0.256 190 M C 2.202 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.775 57.943 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.540 120.874 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.227 4.320 0.000 0.000 0.208 191 K C 1.673 178.188 176.600 -0.141 0.000 1.048 191 K CA 2.278 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.614 30.842 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.323 119.058 120.570 -0.315 0.000 2.850 192 I HA -0.055 4.115 4.170 0.000 0.000 0.266 192 I C 1.656 177.712 176.117 -0.103 0.000 1.257 192 I CA 0.822 61.961 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.513 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 0.000 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.029 57.001 54.840 0.220 0.000 0.830 193 L CB -0.519 41.624 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.649 111.103 114.554 0.330 0.000 2.904 194 T HA -0.186 4.164 4.350 0.000 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.272 63.512 62.100 0.233 0.000 1.137 194 T CB -0.379 68.595 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.628 120.837 120.200 0.015 0.000 2.204 195 E HA -0.107 4.243 4.350 0.000 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.251 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.613 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.685 120.500 -0.076 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 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.244 30.029 30.300 -0.046 0.000 0.899 196 R HN 0.287 nan 8.270 nan 0.000 0.473 197 G N 0.442 109.037 108.800 -0.340 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 -0.962 173.613 174.900 -0.543 0.000 1.135 197 G CA -0.352 44.520 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.810 119.422 120.300 -0.113 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 -1.308 56.638 58.100 -0.258 0.000 1.079 198 Y CB 1.958 40.207 38.460 -0.353 0.000 1.298 198 Y HN 0.337 nan 8.280 nan 0.000 0.477 199 S N 0.789 116.249 115.700 -0.400 0.000 2.720 199 S HA 0.587 5.057 4.470 0.000 0.000 0.278 199 S C -1.995 172.210 174.600 -0.659 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 0.000 1.019 199 S CB -0.037 63.059 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.417 124.378 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 0.000 0.000 0.369 200 F C 1.169 176.969 175.800 0.000 0.000 1.076 200 F CA -0.659 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.654 39.642 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.522 118.430 119.914 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 0.684 63.006 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.537 nan 8.190 nan 0.000 0.484 202 T N -2.256 112.322 114.554 0.041 0.000 2.788 202 T HA 0.157 4.507 4.350 0.000 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.639 62.761 62.100 0.037 0.000 1.005 202 T CB 1.018 69.902 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.427 114.554 0.036 0.000 2.962 203 T HA 0.045 4.395 4.350 0.000 0.000 0.270 203 T C 1.940 176.663 174.700 0.038 0.000 1.088 203 T CA 1.029 63.150 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.461 123.306 122.820 0.040 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 0.649 52.714 52.037 0.046 0.000 0.761 204 A CB -0.093 18.930 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.144 120.116 120.200 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 0.888 57.401 56.400 0.188 0.000 0.840 205 E CB -0.557 29.277 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.218 122.782 120.500 0.106 0.000 2.136 206 R HA -0.232 4.108 4.340 0.000 0.000 0.242 206 R C 2.070 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.202 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.172 4.350 0.000 0.000 0.194 207 E C 1.976 178.551 176.600 -0.043 0.000 0.994 207 E CA 1.567 57.956 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.134 4.036 4.170 0.000 0.000 0.268 208 I C 2.001 177.988 176.117 -0.216 0.000 1.267 208 I CA 0.194 61.452 61.300 -0.071 0.000 1.472 208 I CB 0.197 38.209 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.069 120.812 119.914 -0.285 0.000 2.490 209 V HA -0.268 3.852 4.120 0.000 0.000 0.250 209 V C 2.565 178.504 176.094 -0.259 0.000 1.061 209 V CA 2.019 64.071 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.171 4.340 0.000 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.839 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.465 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.142 120.486 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.565 4.640 0.000 0.000 0.208 211 D C 1.846 178.070 176.300 -0.127 0.000 0.962 211 D CA 0.524 54.492 54.000 -0.054 0.000 0.865 211 D CB 0.181 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 0.738 121.121 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.957 4.170 0.000 0.000 0.238 212 I C 2.694 178.741 176.117 -0.115 0.000 1.076 212 I CA 0.742 61.820 61.300 -0.370 0.000 1.353 212 I CB -0.237 37.471 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.198 121.555 120.400 -0.072 0.000 2.034 213 K HA -0.285 4.035 4.320 0.000 0.000 0.214 213 K C 1.939 178.628 176.600 0.149 0.000 1.051 213 K CA 2.179 58.502 56.287 0.059 0.000 0.931 213 K CB -0.120 32.419 32.500 0.066 0.000 0.715 213 K HN 0.351 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.408 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 0.000 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.517 57.965 56.400 0.080 0.000 0.800 214 E CB 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.358 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.271 4.320 0.000 0.000 0.207 215 K C 2.144 178.860 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 56.287 0.150 0.000 0.933 215 K CB 0.027 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.256 121.577 121.223 0.164 0.000 2.513 216 L HA 0.103 4.443 4.340 0.000 0.000 0.222 216 L C 0.849 177.837 176.870 0.197 0.000 1.096 216 L CA -0.421 54.502 54.840 0.140 0.000 0.857 216 L CB 0.266 42.359 42.059 0.057 0.000 1.026 216 L HN 0.103 nan 8.230 nan 0.000 0.469 217 C N 0.609 120.076 119.300 0.279 0.000 2.644 217 C HA 0.268 4.728 4.460 0.000 0.000 0.417 217 C C -0.008 175.385 174.990 0.670 0.000 1.304 217 C CA -0.133 59.108 59.018 0.372 0.000 2.035 217 C CB -0.396 27.505 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.620 121.048 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.135 4.550 0.000 0.000 0.347 218 Y C -0.064 175.989 175.900 0.254 0.000 1.000 218 Y CA -1.125 57.113 58.100 0.229 0.000 1.051 218 Y CB 1.483 40.078 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.717 122.767 119.914 0.227 0.000 2.349 219 V HA 0.670 4.790 4.120 0.000 0.000 0.284 219 V C -0.089 175.828 176.094 -0.295 0.000 1.014 219 V CA -1.060 61.327 62.300 0.144 0.000 0.826 219 V CB 0.870 32.818 31.823 0.209 0.000 1.009 219 V HN 0.866 nan 8.190 nan 0.000 0.431 220 A N 6.050 128.383 122.820 -0.811 0.000 2.354 220 A HA 0.805 5.125 4.320 0.000 0.000 0.269 220 A C -0.141 176.740 177.584 -1.171 0.000 1.109 220 A CA -0.427 51.072 52.037 -0.897 0.000 0.800 220 A CB 0.447 18.958 19.000 -0.815 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.103 120.755 121.223 -0.608 0.000 2.292 221 L HA 0.649 4.989 4.340 0.000 0.000 0.284 221 L C -0.031 176.619 176.870 -0.366 0.000 1.065 221 L CA -0.579 53.990 54.840 -0.451 0.000 0.806 221 L CB 0.601 42.490 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.781 122.006 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.382 4.640 0.000 0.000 0.239 222 D C 0.137 176.348 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.643 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.702 120.548 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.562 4.527 0.000 0.000 0.298 223 F C 2.243 177.999 175.800 -0.073 0.000 1.111 223 F CA 1.359 59.254 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.503 nan 8.300 nan 0.000 0.558 224 E N 0.370 120.640 120.200 0.117 0.000 2.001 224 E HA -0.205 4.145 4.350 0.000 0.000 0.195 224 E C 0.816 177.450 176.600 0.057 0.000 1.002 224 E CA 1.255 57.704 56.400 0.082 0.000 0.819 224 E CB -0.287 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 0.818 119.524 118.700 0.011 0.000 2.597 225 N HA -0.011 4.729 4.740 0.000 0.000 0.269 225 N C 0.077 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.909 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 -0.136 120.044 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 0.000 0.000 0.208 226 E C 1.686 178.366 176.600 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 0.518 120.271 119.600 0.256 0.000 2.099 227 M HA 0.052 4.532 4.480 0.000 0.000 0.262 227 M C 2.252 178.661 176.300 0.181 0.000 1.067 227 M CA 1.677 57.178 55.300 0.336 0.000 1.124 227 M CB -1.252 31.505 32.600 0.262 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.483 123.372 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 0.000 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.630 54.710 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.416 115.013 114.554 0.073 0.000 2.746 229 T HA -0.028 4.322 4.350 0.000 0.000 0.267 229 T C 2.153 176.911 174.700 0.096 0.000 1.039 229 T CA 1.593 63.734 62.100 0.069 0.000 1.142 229 T CB -0.604 68.297 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.798 124.708 122.820 0.151 0.000 1.917 230 A HA 0.072 4.392 4.320 0.000 0.000 0.219 230 A C 2.712 180.347 177.584 0.085 0.000 1.182 230 A CA 2.007 54.134 52.037 0.149 0.000 0.633 230 A CB -1.244 17.873 19.000 0.194 0.000 0.819 230 A HN 0.564 nan 8.150 nan 0.000 0.448 231 A N -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.055 4.265 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 1.972 54.037 52.037 0.046 0.000 0.620 231 A CB -0.905 18.121 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.133 115.589 115.700 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 0.831 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 1.931 117.652 115.700 0.037 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 0.248 58.470 58.200 0.036 0.000 1.358 233 S CB -0.912 62.304 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.686 117.410 115.700 0.039 0.000 2.671 234 S HA 0.644 5.114 4.470 0.000 0.000 0.272 234 S C 0.855 175.475 174.600 0.034 0.000 1.174 234 S CA -0.262 57.959 58.200 0.035 0.000 1.004 234 S CB 1.118 64.341 63.200 0.039 0.000 1.077 234 S HN 1.167 nan 8.310 nan 0.000 0.553 235 S N 0.492 116.210 115.700 0.030 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 -1.286 61.927 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.117 119.129 121.223 0.040 0.000 2.354 236 L HA 0.393 4.733 4.340 0.000 0.000 0.212 236 L C 0.744 177.630 176.870 0.027 0.000 1.091 236 L CA -0.059 54.809 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.248 122.465 120.200 0.027 0.000 2.459 237 E HA 0.028 4.378 4.350 0.000 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.647 57.058 56.400 0.018 0.000 0.957 237 E CB 0.636 30.352 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.710 121.117 120.400 0.012 0.000 2.656 238 K HA 0.199 4.519 4.320 0.000 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.152 56.146 56.287 0.019 0.000 0.880 238 K CB 1.600 34.093 32.500 -0.011 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 -1.339 173.323 174.600 0.104 0.000 1.198 239 S CA -0.414 57.834 58.200 0.080 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 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.916 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.627 nan 8.280 nan 0.000 0.458 241 E N 5.566 125.593 120.200 -0.288 0.000 2.167 241 E HA 0.290 4.640 4.350 0.000 0.000 0.284 241 E C -0.934 175.575 176.600 -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 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.780 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 0.103 4.443 4.340 0.000 0.000 0.212 242 L C -1.441 175.475 176.870 0.076 0.000 1.200 242 L CA -0.613 54.320 54.840 0.155 0.000 0.841 242 L CB -0.125 42.004 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 1.265 64.392 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.223 118.188 120.400 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 -0.142 40.663 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 1.038 175.938 174.900 -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 1.298 121.101 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.062 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 1.298 121.223 119.914 0.018 0.000 2.409 247 V HA 0.187 4.307 4.120 0.000 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.292 62.024 62.300 0.027 0.000 1.066 247 V CB 0.095 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 4.659 125.241 120.570 0.019 0.000 2.440 248 I HA 0.506 4.676 4.170 0.000 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.286 61.542 61.300 -0.074 0.000 1.306 248 I CB 1.801 39.644 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.159 121.794 114.554 0.135 0.000 2.823 249 T HA 0.664 5.014 4.350 0.000 0.000 0.279 249 T C -0.795 174.001 174.700 0.160 0.000 0.998 249 T CA -0.419 61.764 62.100 0.137 0.000 0.994 249 T CB 0.552 69.497 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.317 124.937 120.570 0.084 0.000 2.497 250 I HA 0.434 4.604 4.170 0.000 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.053 61.300 0.046 0.000 1.071 250 I CB 1.860 39.863 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 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 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.349 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.316 119.949 118.700 -0.112 0.000 2.176 252 N HA -0.019 4.721 4.740 0.000 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.089 53.962 53.050 -0.295 0.000 0.851 252 N CB -0.236 38.149 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.208 122.185 120.200 -0.371 0.000 2.253 253 E HA -0.337 4.013 4.350 0.000 0.000 0.202 253 E C 1.622 178.082 176.600 -0.234 0.000 1.014 253 E CA 1.031 57.249 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.114 4.340 0.000 0.000 0.259 254 R C 2.127 178.483 176.300 0.094 0.000 1.154 254 R CA 2.536 58.600 56.100 -0.059 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 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 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 0.000 0.000 0.306 255 F C 1.477 177.369 175.800 0.153 0.000 1.100 255 F CA -0.580 57.612 58.000 0.321 0.000 1.255 255 F CB -0.203 39.135 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.042 120.498 120.500 -0.074 0.000 2.189 256 R HA -0.088 4.252 4.340 0.000 0.000 0.223 256 R C 2.165 178.648 176.300 0.305 0.000 1.092 256 R CA 1.210 57.373 56.100 0.106 0.000 0.989 256 R CB -1.069 29.212 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.428 120.841 119.300 0.189 0.000 2.508 257 C HA 0.045 4.505 4.460 0.000 0.000 0.280 257 C C -0.608 174.373 174.990 -0.015 0.000 1.262 257 C CA 0.489 59.641 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 27.740 0.078 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 1.262 178.513 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.091 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.198 31.700 -0.360 0.000 0.802 259 E N -0.716 119.323 120.200 -0.269 0.000 2.331 259 E HA -0.142 4.208 4.350 0.000 0.000 0.199 259 E C 1.090 177.262 176.600 -0.713 0.000 1.008 259 E CA 1.115 57.130 56.400 -0.642 0.000 0.843 259 E CB -0.251 28.715 29.700 -1.223 0.000 0.761 259 E HN 0.206 nan 8.360 nan 0.000 0.507 260 T N 0.834 115.021 114.554 -0.610 0.000 2.821 260 T HA -0.125 4.225 4.350 0.000 0.000 0.267 260 T C 1.775 176.198 174.700 -0.461 0.000 1.046 260 T CA 0.748 62.462 62.100 -0.643 0.000 1.139 260 T CB -0.117 68.459 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.284 120.688 121.223 -0.420 0.000 2.187 261 L HA -0.068 4.272 4.340 0.000 0.000 0.213 261 L C 1.957 178.462 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.495 0.000 0.765 261 L CB -0.488 41.221 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.053 118.844 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.596 4.527 0.000 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.042 57.973 58.000 0.025 0.000 1.445 262 F CB 0.069 39.074 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.077 119.784 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.617 4.340 0.000 0.000 0.255 263 Q C -2.150 173.674 176.000 -0.293 0.000 1.034 263 Q CA -1.594 54.070 55.803 -0.232 0.000 0.736 263 Q CB 1.608 30.091 28.738 -0.423 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.133 nan 4.420 nan 0.000 0.229 264 P C 0.760 178.024 177.300 -0.060 0.000 1.160 264 P CA 0.794 63.815 63.100 -0.131 0.000 0.777 264 P CB 0.415 32.056 31.700 -0.098 0.000 0.814 265 S N -1.527 114.177 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 4.470 0.000 0.000 0.238 265 S C 1.567 176.262 174.600 0.158 0.000 1.010 265 S CA 0.926 59.173 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.355 122.221 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 0.000 0.000 0.300 266 F C 1.643 177.301 175.800 -0.236 0.000 1.083 266 F CA -0.237 57.642 58.000 -0.201 0.000 1.395 266 F CB -0.489 38.270 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.204 116.348 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.715 4.170 0.000 0.000 0.328 267 I C 1.161 177.271 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.220 38.139 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.635 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 268 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 268 G C 0.101 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 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 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.510 54.769 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.906 121.092 120.200 -0.023 0.000 2.474 270 E HA 0.033 4.383 4.350 0.000 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.121 56.511 56.400 -0.017 0.000 0.874 270 E CB 0.210 29.902 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.557 116.234 115.700 -0.038 0.000 2.580 271 S HA 0.365 4.835 4.470 0.000 0.000 0.266 271 S C 0.616 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.289 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.336 64.496 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.393 124.182 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.984 4.320 0.000 0.000 0.260 272 A C 0.744 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.166 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.584 18.379 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.359 107.375 108.800 -0.111 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 0.660 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.746 121.261 120.570 -0.091 0.000 2.242 274 I HA -0.385 3.785 4.170 0.000 0.000 0.242 274 I C 2.812 178.960 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.646 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.564 118.627 119.070 0.202 0.000 2.395 275 H HA -0.015 4.541 4.556 0.000 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.762 29.148 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.402 120.187 120.200 -0.692 0.000 2.107 276 E HA -0.072 4.278 4.350 0.000 0.000 0.191 276 E C 1.955 178.532 176.600 -0.038 0.000 0.982 276 E CA 1.301 57.529 56.400 -0.286 0.000 0.809 276 E CB 0.164 29.672 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.235 114.738 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 0.000 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.379 63.464 62.100 -0.026 0.000 1.139 277 T CB -0.233 68.600 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.962 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 0.000 0.000 0.268 278 T C 1.566 176.294 174.700 0.045 0.000 1.035 278 T CA 1.544 63.676 62.100 0.054 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.983 122.284 120.300 0.001 0.000 2.163 279 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 279 Y C 2.142 178.036 175.900 -0.010 0.000 1.136 279 Y CA 1.518 59.631 58.100 0.022 0.000 1.147 279 Y CB -0.546 37.962 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.943 117.817 118.700 0.100 0.000 2.223 280 N HA -0.189 4.551 4.740 0.000 0.000 0.185 280 N C 1.998 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.014 54.066 53.050 0.003 0.000 0.863 280 N CB -0.260 38.265 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.639 116.286 115.700 -0.088 0.000 2.359 281 S HA -0.042 4.428 4.470 0.000 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.895 59.035 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.009 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.312 120.739 120.570 -0.239 0.000 2.202 282 I HA -0.124 4.046 4.170 0.000 0.000 0.242 282 I C 1.840 177.770 176.117 -0.311 0.000 1.091 282 I CA 1.053 62.151 61.300 -0.336 0.000 1.368 282 I CB -0.187 37.473 38.000 -0.566 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.452 4.480 0.000 0.000 0.227 283 M C 1.493 177.723 176.300 -0.117 0.000 1.120 283 M CA 1.091 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.042 32.600 -0.299 0.000 1.675 283 M HN -0.035 nan 8.290 nan 0.000 0.514 284 K N -1.665 118.678 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 0.000 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.477 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.200 120.485 119.300 -0.024 0.000 2.325 285 C HA 0.189 4.649 4.460 0.000 0.000 0.370 285 C C 0.407 175.393 174.990 -0.007 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.045 28.759 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 0.000 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.175 122.733 120.570 -0.020 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 0.013 0.000 1.097 287 I CA 1.249 62.549 61.300 -0.000 0.000 1.363 287 I CB -0.543 37.459 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.879 121.277 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.586 4.640 0.000 0.000 0.205 288 D C 2.202 178.517 176.300 0.026 0.000 0.970 288 D CA 1.566 55.572 54.000 0.009 0.000 0.851 288 D CB -0.009 40.785 40.800 -0.011 0.000 0.943 288 D HN 0.579 nan 8.370 nan 0.000 0.488 289 I N -1.908 118.663 120.570 0.002 0.000 3.603 289 I HA 0.083 4.253 4.170 0.000 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.033 61.366 61.300 0.055 0.000 1.361 289 I CB 0.066 38.073 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 0.040 0.000 2.152 290 R HA -0.096 4.244 4.340 0.000 0.000 0.232 290 R C 2.083 178.484 176.300 0.168 0.000 1.117 290 R CA 1.345 57.467 56.100 0.037 0.000 0.981 290 R CB -0.446 29.895 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 0.175 0.000 2.211 291 K HA -0.122 4.198 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 1.367 57.778 56.287 0.206 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 1.371 121.849 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 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 0.810 54.873 54.000 0.104 0.000 0.826 292 D CB -0.125 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 0.376 121.622 121.223 0.038 0.000 2.043 293 L HA -0.206 4.134 4.340 0.000 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.395 56.212 54.840 -0.038 0.000 0.752 293 L CB -1.220 40.761 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.737 119.585 120.300 0.036 0.000 2.293 294 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 294 Y C 2.275 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.957 59.081 58.100 0.041 0.000 1.202 294 Y CB -0.530 37.956 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.745 122.189 122.820 0.189 0.000 2.337 295 A HA 0.134 4.454 4.320 0.000 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.137 52.244 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 0.000 0.000 0.265 296 N C -1.474 174.054 175.510 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 0.585 119.312 118.700 0.044 0.000 2.469 297 N HA 0.215 4.955 4.740 0.000 0.000 0.239 297 N C -0.746 174.784 175.510 0.034 0.000 1.053 297 N CA -0.122 52.952 53.050 0.041 0.000 0.937 297 N CB 0.949 39.476 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.946 123.873 119.914 0.022 0.000 2.481 298 V HA 0.354 4.474 4.120 0.000 0.000 0.286 298 V C 0.181 176.286 176.094 0.019 0.000 1.042 298 V CA -0.487 61.823 62.300 0.017 0.000 0.928 298 V CB 1.415 33.245 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.645 124.256 119.600 0.018 0.000 2.336 299 M HA 0.576 5.056 4.480 0.000 0.000 0.342 299 M C -0.198 176.105 176.300 0.005 0.000 1.128 299 M CA 0.288 55.598 55.300 0.017 0.000 1.016 299 M CB 1.833 34.446 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.142 117.845 115.700 0.005 0.000 2.579 300 S HA 1.016 5.486 4.470 0.000 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.014 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.190 108.593 108.800 -0.029 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 0.625 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.308 108.430 108.800 -0.102 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 1.740 176.507 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.154 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.535 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.347 4.350 0.000 0.000 0.260 303 T C 2.376 176.922 174.700 -0.257 0.000 1.139 303 T CA 1.551 63.507 62.100 -0.241 0.000 1.085 303 T CB -0.220 68.624 68.868 -0.040 0.000 0.934 303 T HN 0.561 nan 8.240 nan 0.000 0.518 304 T N -0.816 113.641 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.568 4.350 0.000 0.000 0.250 304 T C 1.615 176.248 174.700 -0.112 0.000 1.077 304 T CA -0.137 61.920 62.100 -0.072 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.262 119.704 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.698 4.480 0.000 0.000 0.258 305 M C -0.325 175.872 176.300 -0.170 0.000 1.119 305 M CA 0.095 55.266 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.279 nan 8.290 nan 0.000 0.475 306 Y N 2.155 122.458 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.544 4.550 0.000 0.000 0.352 306 Y C -1.786 174.087 175.900 -0.045 0.000 1.298 306 Y CA -1.711 56.403 58.100 0.022 0.000 1.634 306 Y CB -1.357 37.153 38.460 0.084 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.812 178.020 177.300 -0.153 0.000 1.179 307 P CA 1.586 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.987 31.700 -0.426 0.000 0.806 308 G N 2.303 111.033 108.800 -0.117 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 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.092 120.506 120.570 0.047 0.000 2.406 309 I HA 0.272 4.442 4.170 0.000 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.310 123.163 122.820 0.055 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 1.861 53.921 52.037 0.039 0.000 0.614 310 A CB -0.743 18.266 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.526 119.854 120.400 -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 -0.103 0.000 0.994 311 D CA 0.878 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.219 120.633 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.293 4.340 0.000 0.000 0.234 312 R C 2.150 178.336 176.300 -0.190 0.000 1.134 312 R CA 0.698 56.639 56.100 -0.265 0.000 0.952 312 R CB -0.425 29.636 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.608 120.201 119.600 -0.012 0.000 2.229 313 M HA -0.138 4.342 4.480 0.000 0.000 0.264 313 M C 2.064 178.397 176.300 0.054 0.000 1.063 313 M CA 1.284 56.637 55.300 0.089 0.000 1.114 313 M CB -0.683 32.023 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.378 120.188 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 314 Q C 1.921 177.915 176.000 -0.009 0.000 0.986 314 Q CA 1.399 57.209 55.803 0.012 0.000 0.843 314 Q CB -0.090 28.642 28.738 -0.010 0.000 0.904 314 Q HN 0.285 nan 8.270 nan 0.000 0.420 315 K N 0.430 120.797 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.293 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 0.365 56.606 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.198 nan 8.250 nan 0.000 0.466 316 E N 0.722 120.862 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 0.000 0.000 0.190 316 E C 1.996 178.614 176.600 0.030 0.000 0.982 316 E CA 0.965 57.301 56.400 -0.107 0.000 0.803 316 E CB 0.055 29.650 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.169 119.459 120.570 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 0.941 62.340 61.300 0.165 0.000 1.479 317 I CB -0.527 37.642 38.000 0.283 0.000 1.105 317 I HN -0.146 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 -0.112 4.238 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 1.379 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.796 68.054 68.868 -0.030 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 -0.035 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 -0.060 0.000 1.193 319 A CA 0.310 52.318 52.037 -0.048 0.000 0.794 319 A CB -0.701 18.265 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 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 0.000 0.000 0.246 320 L C 1.171 178.017 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.089 42.059 -0.371 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 0.052 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 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.328 18.461 19.000 -0.351 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 -0.076 0.000 1.195 322 P CA 0.174 63.252 63.100 -0.036 0.000 0.762 322 P CB 0.713 32.409 31.700 -0.007 0.000 0.799 323 S N 1.428 117.097 115.700 -0.051 0.000 2.462 323 S HA -0.146 4.324 4.470 0.000 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.772 59.940 58.200 -0.053 0.000 0.970 323 S CB -0.966 62.213 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.990 113.537 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.502 4.350 0.000 0.000 0.266 324 T C 0.412 175.084 174.700 -0.046 0.000 1.145 324 T CA 0.370 62.450 62.100 -0.033 0.000 1.092 324 T CB -0.258 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 1.634 121.179 119.600 -0.091 0.000 2.367 325 M HA 0.448 4.928 4.480 0.000 0.000 0.339 325 M C -0.340 175.899 176.300 -0.101 0.000 1.177 325 M CA -0.907 54.316 55.300 -0.128 0.000 1.068 325 M CB 1.586 33.994 32.600 -0.320 0.000 1.602 325 M HN -0.048 nan 8.290 nan 0.000 0.457 326 K N 3.182 123.551 120.400 -0.051 0.000 2.211 326 K HA 0.491 4.811 4.320 0.000 0.000 0.275 326 K C -1.455 175.154 176.600 0.015 0.000 1.024 326 K CA -0.560 55.719 56.287 -0.013 0.000 0.887 326 K CB 0.677 33.188 32.500 0.018 0.000 1.084 326 K HN 0.581 nan 8.250 nan 0.000 0.463 327 I N 3.752 124.330 120.570 0.013 0.000 2.488 327 I HA 0.338 4.508 4.170 0.000 0.000 0.299 327 I C -0.520 175.642 176.117 0.075 0.000 0.984 327 I CA -0.167 61.177 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.036 0.000 1.389 327 I HN 0.574 nan 8.210 nan 0.000 0.488 328 K N 6.416 126.874 120.400 0.097 0.000 2.635 328 K HA 0.393 4.713 4.320 0.000 0.000 0.266 328 K C -1.884 174.755 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.872 33.403 32.500 0.053 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.058 126.661 120.570 0.054 0.000 2.287 329 I HA 0.249 4.419 4.170 0.000 0.000 0.290 329 I C -0.053 176.084 176.117 0.033 0.000 1.069 329 I CA -0.745 60.586 61.300 0.051 0.000 1.237 329 I CB -0.008 38.025 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.288 125.875 120.570 0.028 0.000 2.371 330 I HA 0.444 4.614 4.170 0.000 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.164 61.473 61.300 0.015 0.000 1.345 330 I CB 1.332 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 7.734 130.557 122.820 0.006 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 -0.011 0.000 1.213 331 A CA -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 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 -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.230 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.838 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.677 177.300 -0.048 0.000 1.152 333 P CA 1.478 64.558 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.806 31.700 -0.019 0.000 0.790 334 E N 0.669 120.853 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 0.000 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.068 56.448 56.400 -0.034 0.000 0.867 334 E CB -1.135 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.332 122.788 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.044 4.340 0.000 0.000 0.253 335 R C 1.547 177.773 176.300 -0.123 0.000 1.172 335 R CA 1.905 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.780 29.483 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.608 119.636 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.194 4.320 0.000 0.000 0.201 336 K C 0.186 176.561 176.600 -0.375 0.000 1.046 336 K CA 1.179 57.250 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.778 121.097 120.300 0.032 0.000 2.696 337 Y HA 0.352 4.902 4.550 0.000 0.000 0.260 337 Y C 1.502 177.483 175.900 0.135 0.000 1.165 337 Y CA -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.412 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.028 115.822 115.700 0.157 0.000 2.359 338 S HA -0.192 4.278 4.470 0.000 0.000 0.223 338 S C 2.248 176.925 174.600 0.129 0.000 1.039 338 S CA 1.917 60.187 58.200 0.116 0.000 1.042 338 S CB -0.440 62.794 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.041 119.953 119.914 0.132 0.000 2.250 339 V HA -0.258 3.862 4.120 0.000 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.232 64.600 62.300 0.112 0.000 1.030 339 V CB -0.729 31.166 31.823 0.119 0.000 0.643 339 V HN 0.710 nan 8.190 nan 0.000 0.445 340 W N 0.077 121.416 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 0.000 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.545 58.912 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.935 120.570 0.243 0.000 2.315 341 I HA -0.161 4.009 4.170 0.000 0.000 0.248 341 I C 2.617 178.702 176.117 -0.053 0.000 1.117 341 I CA 1.445 62.828 61.300 0.139 0.000 1.404 341 I CB -1.177 36.953 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 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 -0.041 0.000 1.135 342 G CA 0.843 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.105 108.778 108.800 -0.211 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 2.016 176.656 174.900 -0.434 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.342 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.417 115.700 -0.553 0.000 2.368 344 S HA -0.057 4.413 4.470 0.000 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.011 58.932 58.200 -0.464 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.502 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.821 121.299 120.570 -0.152 0.000 2.090 345 I HA -0.158 4.012 4.170 0.000 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.106 62.367 61.300 -0.065 0.000 1.324 345 I CB -0.399 37.563 38.000 -0.063 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.292 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.119 4.340 0.000 0.000 0.212 346 L C 2.379 178.872 176.870 -0.629 0.000 1.073 346 L CA 2.373 57.033 54.840 -0.299 0.000 0.753 346 L CB -0.696 41.083 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.472 120.975 122.820 -0.623 0.000 2.067 347 A HA -0.066 4.254 4.320 0.000 0.000 0.217 347 A C 2.322 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.227 52.938 52.037 -0.544 0.000 0.683 347 A CB -0.751 18.093 19.000 -0.260 0.000 0.808 347 A HN 0.647 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 4.470 0.000 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.082 124.318 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 4.340 0.000 0.000 0.280 349 L C 1.345 178.276 176.870 0.103 0.000 1.223 349 L CA 0.454 55.325 54.840 0.053 0.000 0.864 349 L CB 0.347 42.428 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.586 117.333 115.700 0.077 0.000 2.383 350 S HA -0.158 4.312 4.470 0.000 0.000 0.229 350 S C 1.423 176.064 174.600 0.069 0.000 1.030 350 S CA 1.884 60.126 58.200 0.070 0.000 1.002 350 S CB -0.277 62.952 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.759 113.833 114.554 0.063 0.000 3.107 351 T HA 0.257 4.607 4.350 0.000 0.000 0.249 351 T C 1.066 175.774 174.700 0.015 0.000 1.096 351 T CA -0.137 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.817 121.687 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.749 4.527 0.000 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.111 57.936 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.643 39.000 -0.398 0.000 1.103 352 F HN 0.025 nan 8.300 nan 0.000 0.569 353 Q N 0.699 120.488 119.800 -0.019 0.000 2.112 353 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 353 Q C 1.777 177.782 176.000 0.009 0.000 0.987 353 Q CA 1.873 57.772 55.803 0.159 0.000 0.858 353 Q CB -0.254 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 -0.988 118.744 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.271 4.340 0.000 0.000 0.212 354 Q C 1.074 176.939 176.000 -0.224 0.000 0.970 354 Q CA 0.597 56.331 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 -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.677 4.480 0.000 0.000 0.247 355 M C -0.441 175.567 176.300 -0.486 0.000 1.104 355 M CA -0.167 54.792 55.300 -0.567 0.000 1.030 355 M CB 0.178 32.284 32.600 -0.824 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.957 122.965 121.300 -0.486 0.000 2.443 356 W HA 0.012 4.672 4.660 0.000 0.000 0.335 356 W C -0.049 176.491 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.077 29.484 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.679 125.525 120.570 0.460 0.000 2.436 357 I HA 0.009 4.179 4.170 0.000 0.000 0.289 357 I C 1.037 177.401 176.117 0.413 0.000 1.083 357 I CA -0.282 61.241 61.300 0.373 0.000 1.372 357 I CB -0.739 37.501 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.246 117.920 114.554 0.200 0.000 2.918 358 T HA 0.309 4.659 4.350 0.000 0.000 0.283 358 T C 1.195 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.328 62.100 0.099 0.000 1.041 358 T CB 1.361 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.564 120.821 120.400 -0.240 0.000 2.228 359 K HA -0.210 4.110 4.320 0.000 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.295 57.357 56.287 -0.376 0.000 0.931 359 K CB -0.558 31.859 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 1.950 177.908 176.000 -0.070 0.000 0.985 360 Q CA 1.976 57.739 55.803 -0.068 0.000 0.839 360 Q CB -0.209 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.372 119.801 120.200 -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 1.858 58.247 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.679 121.824 120.300 -0.257 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 -0.336 37.721 38.460 -0.671 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.065 120.303 120.400 -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 -0.230 0.000 0.983 363 D CA 1.686 55.521 54.000 -0.276 0.000 0.878 363 D CB -0.085 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 -0.514 119.581 120.200 -0.175 0.000 2.216 364 E HA 0.147 4.497 4.350 0.000 0.000 0.192 364 E C 1.621 178.150 176.600 -0.119 0.000 0.973 364 E CA 0.373 56.699 56.400 -0.123 0.000 0.851 364 E CB 0.397 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 -0.126 0.000 2.382 365 A HA 0.488 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 0.542 52.534 52.037 -0.075 0.000 0.923 365 A CB 0.296 19.288 19.000 -0.013 0.000 0.979 365 A HN 0.233 nan 8.150 nan 0.000 0.515 366 G N -0.356 108.313 108.800 -0.219 0.000 2.829 366 G HA2 -0.141 3.819 3.960 0.000 0.000 0.628 366 G HA3 -0.141 3.819 3.960 0.000 0.000 0.628 366 G C -1.606 173.333 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.012 179.469 177.300 0.261 0.000 1.144 367 P CA 1.572 64.922 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.645 115.164 115.700 0.181 0.000 2.374 368 S HA -0.217 4.253 4.470 0.000 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.117 59.420 58.200 0.172 0.000 1.024 368 S CB -1.037 62.227 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.942 121.606 120.570 0.156 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 0.130 0.000 1.057 369 I CA 1.608 62.987 61.300 0.133 0.000 1.314 369 I CB -0.593 37.497 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.488 119.531 119.914 0.176 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 0.067 0.000 1.088 370 V CA 1.653 64.029 62.300 0.126 0.000 1.109 370 V CB -0.886 31.037 31.823 0.166 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.493 120.596 119.070 0.055 0.000 2.457 371 H HA -0.014 4.542 4.556 0.000 0.000 0.297 371 H C 1.397 176.737 175.328 0.020 0.000 1.092 371 H CA 1.538 57.607 56.048 0.035 0.000 1.309 371 H CB -0.166 29.625 29.762 0.049 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 -0.273 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 -0.235 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535