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 2ch8_1_C DATA FIRST_RESID 21 DATA SEQUENCE VTAFLGERVT LTSYWRRVSL GPEIEVSWFK LGPGEEQVLI GRMHHDVIFI DATA SEQUENCE EWPFRGFFDI HRSANTFFLV VTAANISHDG NYLCRMKLGE TEVTKQEHLS DATA SEQUENCE VVKPLTLSVH SERSQFPDFS VLTVTcTVNA FPHPHVQWLM XXXXXXXXXX DATA SEQUENCE XXXXVMKEKD GSLSVAVDLS LPKPWHLPVT cVGKNDKEEA HGVYVSGYLS 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.124 176.094 0.051 0.000 1.182 21 V CA 0.000 62.344 62.300 0.074 0.000 1.235 21 V CB 0.000 31.851 31.823 0.047 0.000 1.184 22 T N 4.134 118.697 114.554 0.015 0.000 2.824 22 T HA 0.909 5.259 4.350 -0.000 0.000 0.280 22 T C -0.060 174.580 174.700 -0.099 0.000 0.995 22 T CA 0.210 62.270 62.100 -0.067 0.000 1.009 22 T CB 1.435 70.236 68.868 -0.113 0.000 0.955 22 T HN 1.739 nan 8.240 nan 0.000 0.452 23 A N 2.877 125.595 122.820 -0.170 0.000 2.374 23 A HA 0.789 5.109 4.320 -0.000 0.000 0.305 23 A C -0.836 176.595 177.584 -0.256 0.000 1.053 23 A CA -0.742 51.229 52.037 -0.110 0.000 0.726 23 A CB 0.548 19.527 19.000 -0.035 0.000 1.229 23 A HN 0.689 nan 8.150 nan 0.000 0.431 24 F N 1.100 121.076 119.950 0.043 0.000 2.410 24 F HA 0.364 4.891 4.527 -0.000 0.000 0.334 24 F C 0.784 176.607 175.800 0.038 0.000 1.134 24 F CA -0.422 57.605 58.000 0.046 0.000 1.227 24 F CB 0.618 39.639 39.000 0.036 0.000 1.194 24 F HN 0.486 nan 8.300 nan 0.000 0.571 25 L N 2.782 124.112 121.223 0.178 0.000 2.640 25 L HA 0.218 4.558 4.340 -0.000 0.000 0.280 25 L C 1.037 177.963 176.870 0.094 0.000 1.229 25 L CA 1.483 56.384 54.840 0.101 0.000 0.919 25 L CB -0.312 41.797 42.059 0.083 0.000 1.168 25 L HN 0.863 nan 8.230 nan 0.000 0.496 26 G N 2.348 111.187 108.800 0.064 0.000 2.217 26 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 26 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 26 G C 0.340 175.266 174.900 0.042 0.000 0.990 26 G CA 0.207 45.336 45.100 0.048 0.000 0.627 26 G HN 0.608 nan 8.290 nan 0.000 0.522 27 E N 0.597 120.834 120.200 0.063 0.000 2.366 27 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 27 E C 0.683 177.288 176.600 0.008 0.000 1.051 27 E CA -0.663 55.767 56.400 0.050 0.000 0.884 27 E CB 0.809 30.568 29.700 0.097 0.000 1.006 27 E HN 0.345 nan 8.360 nan 0.000 0.417 28 R N 1.867 122.361 120.500 -0.010 0.000 2.489 28 R HA 0.148 4.488 4.340 -0.000 0.000 0.287 28 R C -0.868 175.410 176.300 -0.037 0.000 1.053 28 R CA -0.094 55.980 56.100 -0.043 0.000 1.036 28 R CB 0.226 30.501 30.300 -0.042 0.000 0.966 28 R HN 0.262 nan 8.270 nan 0.000 0.432 29 V N 1.749 121.617 119.914 -0.076 0.000 3.078 29 V HA 0.518 4.638 4.120 -0.000 0.000 0.311 29 V C -0.504 175.537 176.094 -0.089 0.000 1.138 29 V CA -1.016 61.244 62.300 -0.066 0.000 1.007 29 V CB 2.377 34.151 31.823 -0.081 0.000 1.045 29 V HN 0.771 nan 8.190 nan 0.000 0.432 30 T N 3.234 117.760 114.554 -0.047 0.000 2.841 30 T HA 0.693 5.043 4.350 -0.000 0.000 0.285 30 T C -0.662 174.011 174.700 -0.046 0.000 0.991 30 T CA -0.358 61.729 62.100 -0.023 0.000 0.966 30 T CB 1.189 70.125 68.868 0.113 0.000 0.962 30 T HN 0.503 nan 8.240 nan 0.000 0.438 31 L N 3.203 124.333 121.223 -0.154 0.000 2.331 31 L HA 0.799 5.139 4.340 -0.000 0.000 0.275 31 L C 0.688 177.553 176.870 -0.008 0.000 1.022 31 L CA -0.894 53.891 54.840 -0.093 0.000 0.812 31 L CB 1.736 43.674 42.059 -0.202 0.000 1.257 31 L HN 0.754 nan 8.230 nan 0.000 0.435 32 T N -1.286 113.352 114.554 0.141 0.000 2.906 32 T HA 0.691 5.041 4.350 -0.000 0.000 0.295 32 T C -0.653 174.191 174.700 0.239 0.000 1.075 32 T CA -0.696 61.457 62.100 0.088 0.000 1.005 32 T CB 2.195 70.918 68.868 -0.242 0.000 1.136 32 T HN 0.531 nan 8.240 nan 0.000 0.498 33 S N 0.283 116.092 115.700 0.182 0.000 2.638 33 S HA 0.831 5.301 4.470 -0.000 0.000 0.274 33 S C -2.009 172.650 174.600 0.099 0.000 1.157 33 S CA -0.877 57.399 58.200 0.126 0.000 0.826 33 S CB 1.173 64.376 63.200 0.006 0.000 1.139 33 S HN 1.063 nan 8.310 nan 0.000 0.474 34 Y N -0.676 119.585 120.300 -0.065 0.000 2.597 34 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 34 Y C -1.186 174.760 175.900 0.076 0.000 1.097 34 Y CA -1.331 56.657 58.100 -0.187 0.000 1.037 34 Y CB 0.647 38.972 38.460 -0.226 0.000 1.305 34 Y HN 0.749 nan 8.280 nan 0.000 0.463 35 W N 6.426 127.731 121.300 0.008 0.000 2.316 35 W HA 0.251 4.911 4.660 -0.000 0.000 0.311 35 W C 1.225 177.801 176.519 0.094 0.000 1.217 35 W CA -0.319 57.075 57.345 0.082 0.000 1.199 35 W CB 1.692 31.291 29.460 0.231 0.000 1.202 35 W HN 1.059 nan 8.180 nan 0.000 0.528 36 R N 3.761 123.889 120.500 -0.620 0.000 2.105 36 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 36 R C 0.869 177.099 176.300 -0.117 0.000 1.135 36 R CA 1.118 57.006 56.100 -0.354 0.000 0.967 36 R CB -0.235 29.747 30.300 -0.530 0.000 0.861 36 R HN 0.301 nan 8.270 nan 0.000 0.442 37 R N 2.309 122.780 120.500 -0.047 0.000 2.220 37 R HA 0.053 4.393 4.340 -0.000 0.000 0.340 37 R C 1.150 177.624 176.300 0.290 0.000 1.076 37 R CA 0.193 56.420 56.100 0.212 0.000 0.920 37 R CB 1.474 31.977 30.300 0.338 0.000 1.062 37 R HN 0.322 nan 8.270 nan 0.000 0.469 38 V N 1.183 121.197 119.914 0.166 0.000 2.970 38 V HA -0.107 4.013 4.120 -0.000 0.000 0.260 38 V C 1.644 177.812 176.094 0.123 0.000 1.100 38 V CA 1.737 64.117 62.300 0.132 0.000 1.122 38 V CB -0.069 31.792 31.823 0.063 0.000 0.721 38 V HN 0.679 nan 8.190 nan 0.000 0.483 39 S N 0.066 115.844 115.700 0.129 0.000 2.527 39 S HA 0.294 4.764 4.470 -0.000 0.000 0.222 39 S C 0.720 175.393 174.600 0.121 0.000 0.985 39 S CA -0.089 58.175 58.200 0.107 0.000 0.921 39 S CB -0.657 62.596 63.200 0.088 0.000 0.772 39 S HN 0.602 nan 8.310 nan 0.000 0.529 40 L N 0.178 121.502 121.223 0.168 0.000 2.416 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.262 40 L C 1.288 178.254 176.870 0.159 0.000 1.093 40 L CA -0.199 54.725 54.840 0.141 0.000 0.801 40 L CB 1.151 43.277 42.059 0.112 0.000 1.191 40 L HN 0.372 nan 8.230 nan 0.000 0.459 41 G N -0.407 108.480 108.800 0.145 0.000 3.311 41 G HA2 0.105 4.065 3.960 -0.000 0.000 0.130 41 G HA3 0.105 4.065 3.960 -0.000 0.000 0.130 41 G C -2.065 172.965 174.900 0.216 0.000 1.323 41 G CA 0.235 45.469 45.100 0.224 0.000 1.262 41 G HN 0.437 nan 8.290 nan 0.000 0.678 42 P HA 0.014 nan 4.420 nan 0.000 0.223 42 P C 1.248 178.592 177.300 0.074 0.000 1.151 42 P CA 1.322 64.499 63.100 0.129 0.000 0.787 42 P CB 0.055 31.835 31.700 0.134 0.000 0.788 43 E N -0.356 119.881 120.200 0.063 0.000 2.427 43 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 43 E C 0.690 177.287 176.600 -0.005 0.000 1.028 43 E CA 0.414 56.839 56.400 0.041 0.000 0.864 43 E CB -0.488 29.241 29.700 0.047 0.000 0.813 43 E HN 0.207 nan 8.360 nan 0.000 0.514 44 I N 3.330 123.803 120.570 -0.162 0.000 2.396 44 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 44 I C 0.334 176.162 176.117 -0.482 0.000 1.056 44 I CA -0.759 60.271 61.300 -0.449 0.000 1.365 44 I CB 0.309 38.009 38.000 -0.501 0.000 1.407 44 I HN -0.031 nan 8.210 nan 0.000 0.509 45 E N 5.636 125.372 120.200 -0.773 0.000 2.180 45 E HA 0.337 4.687 4.350 -0.000 0.000 0.283 45 E C -0.808 175.472 176.600 -0.534 0.000 1.061 45 E CA -0.387 55.546 56.400 -0.779 0.000 0.861 45 E CB 1.181 30.376 29.700 -0.842 0.000 1.056 45 E HN 0.280 nan 8.360 nan 0.000 0.407 46 V N 3.164 122.791 119.914 -0.479 0.000 2.398 46 V HA 0.326 4.446 4.120 -0.000 0.000 0.286 46 V C -0.067 175.864 176.094 -0.272 0.000 1.026 46 V CA -0.565 61.454 62.300 -0.469 0.000 0.868 46 V CB 1.416 32.858 31.823 -0.635 0.000 0.982 46 V HN 0.764 nan 8.190 nan 0.000 0.443 47 S N 3.320 118.869 115.700 -0.251 0.000 2.536 47 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 47 S C -1.539 172.924 174.600 -0.229 0.000 1.101 47 S CA -0.794 57.287 58.200 -0.198 0.000 0.950 47 S CB 1.368 64.478 63.200 -0.150 0.000 1.056 47 S HN 0.535 nan 8.310 nan 0.000 0.481 48 W N 1.709 122.826 121.300 -0.305 0.000 2.573 48 W HA 0.745 5.405 4.660 -0.000 0.000 0.326 48 W C -1.124 175.108 176.519 -0.478 0.000 1.049 48 W CA -0.671 56.549 57.345 -0.208 0.000 1.220 48 W CB 1.489 30.849 29.460 -0.168 0.000 1.373 48 W HN 0.603 nan 8.180 nan 0.000 0.507 49 F N 1.813 121.831 119.950 0.112 0.000 2.588 49 F HA 0.419 4.946 4.527 -0.000 0.000 0.314 49 F C -0.002 175.758 175.800 -0.067 0.000 1.069 49 F CA -1.419 56.557 58.000 -0.040 0.000 0.931 49 F CB 2.005 40.977 39.000 -0.046 0.000 1.260 49 F HN 0.020 nan 8.300 nan 0.000 0.465 50 K N 3.200 123.570 120.400 -0.050 0.000 2.213 50 K HA 0.593 4.913 4.320 -0.000 0.000 0.270 50 K C -1.230 175.277 176.600 -0.155 0.000 1.002 50 K CA -0.444 55.656 56.287 -0.312 0.000 0.868 50 K CB 0.834 33.123 32.500 -0.352 0.000 1.093 50 K HN 0.633 nan 8.250 nan 0.000 0.454 51 L N 3.129 124.218 121.223 -0.223 0.000 2.371 51 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 51 L C 0.809 177.631 176.870 -0.080 0.000 1.124 51 L CA -0.439 54.340 54.840 -0.101 0.000 0.816 51 L CB 1.345 43.364 42.059 -0.067 0.000 1.129 51 L HN 0.816 nan 8.230 nan 0.000 0.448 52 G N 1.413 110.195 108.800 -0.030 0.000 3.042 52 G HA2 0.544 4.504 3.960 -0.000 0.000 0.278 52 G HA3 0.544 4.504 3.960 -0.000 0.000 0.278 52 G C -2.302 172.598 174.900 0.001 0.000 1.371 52 G CA -1.117 43.978 45.100 -0.008 0.000 1.009 52 G HN 0.384 nan 8.290 nan 0.000 0.523 53 P HA -0.275 nan 4.420 nan 0.000 0.233 53 P C 1.452 178.758 177.300 0.009 0.000 0.771 53 P CA 3.813 66.921 63.100 0.013 0.000 1.081 53 P CB -0.014 31.693 31.700 0.013 0.000 0.741 54 G N -4.480 104.323 108.800 0.004 0.000 2.909 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.198 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.198 54 G C 0.238 175.135 174.900 -0.006 0.000 1.124 54 G CA 0.421 45.522 45.100 0.002 0.000 0.796 54 G HN 0.282 nan 8.290 nan 0.000 0.489 55 E N 0.657 120.851 120.200 -0.011 0.000 4.047 55 E HA -0.156 4.194 4.350 -0.000 0.000 0.340 55 E C 0.401 176.982 176.600 -0.033 0.000 0.720 55 E CA 1.451 57.837 56.400 -0.024 0.000 1.320 55 E CB -1.977 27.708 29.700 -0.025 0.000 1.685 55 E HN 1.014 nan 8.360 nan 0.000 0.416 56 E N 1.483 121.672 120.200 -0.018 0.000 2.289 56 E HA 0.308 4.658 4.350 -0.000 0.000 0.278 56 E C -0.042 176.554 176.600 -0.007 0.000 1.032 56 E CA -0.077 56.317 56.400 -0.009 0.000 0.854 56 E CB 0.675 30.383 29.700 0.014 0.000 1.046 56 E HN 0.096 nan 8.360 nan 0.000 0.409 57 Q N 2.112 121.905 119.800 -0.012 0.000 2.372 57 Q HA 0.366 4.706 4.340 -0.000 0.000 0.259 57 Q C -0.812 175.325 176.000 0.228 0.000 0.993 57 Q CA -0.746 55.070 55.803 0.020 0.000 0.854 57 Q CB 2.061 30.611 28.738 -0.312 0.000 1.231 57 Q HN 0.374 nan 8.270 nan 0.000 0.462 58 V N 3.766 123.836 119.914 0.259 0.000 2.370 58 V HA 0.167 4.287 4.120 -0.000 0.000 0.279 58 V C -0.112 176.076 176.094 0.157 0.000 1.029 58 V CA -0.802 61.640 62.300 0.238 0.000 0.870 58 V CB 1.235 33.182 31.823 0.207 0.000 0.984 58 V HN 0.630 nan 8.190 nan 0.000 0.451 59 L N 5.908 127.170 121.223 0.065 0.000 2.462 59 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 59 L C 0.746 177.395 176.870 -0.368 0.000 1.166 59 L CA 0.971 55.582 54.840 -0.383 0.000 0.880 59 L CB 0.217 42.101 42.059 -0.290 0.000 1.142 59 L HN 0.587 nan 8.230 nan 0.000 0.473 60 I N 3.437 123.625 120.570 -0.637 0.000 2.499 60 I HA 0.311 4.481 4.170 -0.000 0.000 0.243 60 I C 1.181 177.086 176.117 -0.353 0.000 1.085 60 I CA 0.733 61.556 61.300 -0.795 0.000 1.422 60 I CB -0.182 37.235 38.000 -0.972 0.000 1.165 60 I HN 0.760 nan 8.210 nan 0.000 0.440 61 G N 0.152 108.784 108.800 -0.280 0.000 2.548 61 G HA2 0.637 4.597 3.960 -0.000 0.000 0.301 61 G HA3 0.637 4.597 3.960 -0.000 0.000 0.301 61 G C -1.414 173.434 174.900 -0.087 0.000 1.349 61 G CA -0.665 44.350 45.100 -0.143 0.000 0.792 61 G HN -0.038 nan 8.290 nan 0.000 0.481 62 R N -0.792 119.706 120.500 -0.004 0.000 2.651 62 R HA 0.660 5.000 4.340 -0.000 0.000 0.278 62 R C -1.137 175.184 176.300 0.035 0.000 1.010 62 R CA -0.722 55.376 56.100 -0.004 0.000 0.896 62 R CB 2.555 32.855 30.300 -0.000 0.000 1.211 62 R HN 0.600 nan 8.270 nan 0.000 0.456 63 M N 2.550 122.147 119.600 -0.005 0.000 2.267 63 M HA 0.414 4.894 4.480 -0.000 0.000 0.289 63 M C -1.940 174.355 176.300 -0.008 0.000 1.043 63 M CA -0.444 54.867 55.300 0.017 0.000 0.928 63 M CB 1.914 34.538 32.600 0.039 0.000 1.613 63 M HN 0.807 nan 8.290 nan 0.000 0.450 64 H N 3.536 122.536 119.070 -0.117 0.000 3.087 64 H HA 0.269 4.825 4.556 -0.000 0.000 0.348 64 H C -0.878 174.372 175.328 -0.131 0.000 1.092 64 H CA -0.379 55.528 56.048 -0.236 0.000 1.285 64 H CB 0.992 30.562 29.762 -0.321 0.000 1.875 64 H HN 0.995 nan 8.280 nan 0.000 0.512 65 H N 3.532 122.510 119.070 -0.153 0.000 2.862 65 H HA -0.166 4.390 4.556 -0.000 0.000 0.290 65 H C 0.033 175.334 175.328 -0.045 0.000 1.211 65 H CA 1.268 57.210 56.048 -0.177 0.000 1.140 65 H CB -1.360 28.228 29.762 -0.291 0.000 1.341 65 H HN 0.928 nan 8.280 nan 0.000 0.392 66 D N -2.787 117.676 120.400 0.104 0.000 3.079 66 D HA -0.148 4.492 4.640 -0.000 0.000 0.214 66 D C 0.103 176.456 176.300 0.089 0.000 1.145 66 D CA 1.084 55.145 54.000 0.103 0.000 0.958 66 D CB -1.321 39.534 40.800 0.091 0.000 1.117 66 D HN 0.304 nan 8.370 nan 0.000 0.416 67 V N 1.368 121.334 119.914 0.087 0.000 2.370 67 V HA 0.457 4.577 4.120 -0.000 0.000 0.279 67 V C 0.690 176.839 176.094 0.092 0.000 1.029 67 V CA -0.518 61.831 62.300 0.082 0.000 0.870 67 V CB 1.532 33.399 31.823 0.073 0.000 0.984 67 V HN -0.019 nan 8.190 nan 0.000 0.451 68 I N 5.524 126.152 120.570 0.097 0.000 2.404 68 I HA 0.502 4.672 4.170 -0.000 0.000 0.293 68 I C -0.701 175.494 176.117 0.131 0.000 0.992 68 I CA -0.176 61.182 61.300 0.097 0.000 1.149 68 I CB 1.662 39.710 38.000 0.079 0.000 1.315 68 I HN 0.570 nan 8.210 nan 0.000 0.446 69 F N 7.262 127.173 119.950 -0.064 0.000 2.536 69 F HA 0.610 5.137 4.527 -0.000 0.000 0.322 69 F C -1.107 174.606 175.800 -0.144 0.000 1.144 69 F CA -0.757 57.165 58.000 -0.131 0.000 0.924 69 F CB 1.011 39.932 39.000 -0.132 0.000 1.181 69 F HN 0.115 nan 8.300 nan 0.000 0.438 70 I N 5.390 125.525 120.570 -0.725 0.000 2.336 70 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 70 I C 0.184 175.759 176.117 -0.904 0.000 0.991 70 I CA -0.753 60.211 61.300 -0.560 0.000 1.227 70 I CB 1.138 38.952 38.000 -0.310 0.000 1.366 70 I HN 0.534 nan 8.210 nan 0.000 0.466 71 E N 4.769 124.714 120.200 -0.426 0.000 2.413 71 E HA -0.105 4.245 4.350 -0.000 0.000 0.263 71 E C 0.728 177.263 176.600 -0.109 0.000 1.015 71 E CA 0.101 56.378 56.400 -0.204 0.000 0.916 71 E CB 0.856 30.639 29.700 0.139 0.000 0.947 71 E HN 0.502 nan 8.360 nan 0.000 0.440 72 W N 2.377 123.677 121.300 -0.001 0.000 2.342 72 W HA -0.110 4.550 4.660 0.000 0.000 0.297 72 W C -0.684 175.855 176.519 0.033 0.000 1.213 72 W CA 1.108 58.459 57.345 0.010 0.000 1.251 72 W CB -1.665 27.819 29.460 0.039 0.000 1.136 72 W HN 0.567 nan 8.180 nan 0.000 0.526 73 P HA -0.149 nan 4.420 nan 0.000 0.225 73 P C 1.007 178.177 177.300 -0.216 0.000 1.148 73 P CA 1.500 64.541 63.100 -0.098 0.000 0.779 73 P CB -0.415 31.095 31.700 -0.317 0.000 0.780 74 F N -2.121 117.937 119.950 0.180 0.000 2.678 74 F HA 0.250 4.777 4.527 -0.000 0.000 0.305 74 F C 1.222 177.255 175.800 0.388 0.000 1.090 74 F CA -0.560 57.623 58.000 0.305 0.000 1.272 74 F CB -0.171 38.898 39.000 0.115 0.000 1.060 74 F HN -0.366 nan 8.300 nan 0.000 0.576 75 R N 0.657 121.354 120.500 0.329 0.000 2.538 75 R HA 0.349 4.689 4.340 -0.000 0.000 0.282 75 R C 1.270 177.622 176.300 0.086 0.000 1.009 75 R CA 1.019 57.197 56.100 0.130 0.000 1.063 75 R CB -0.186 30.142 30.300 0.047 0.000 0.945 75 R HN 0.454 nan 8.270 nan 0.000 0.414 76 G N 2.689 111.454 108.800 -0.059 0.000 2.320 76 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.242 76 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.242 76 G C 0.695 175.372 174.900 -0.372 0.000 1.033 76 G CA 0.409 45.340 45.100 -0.281 0.000 0.620 76 G HN 0.559 nan 8.290 nan 0.000 0.517 77 F N -0.496 119.485 119.950 0.051 0.000 2.505 77 F HA 0.583 5.110 4.527 -0.000 0.000 0.289 77 F C 0.857 176.442 175.800 -0.357 0.000 1.101 77 F CA 0.253 58.221 58.000 -0.052 0.000 1.446 77 F CB 0.303 39.411 39.000 0.180 0.000 1.123 77 F HN 0.074 nan 8.300 nan 0.000 0.564 78 F N -0.385 119.630 119.950 0.109 0.000 2.569 78 F HA 0.415 4.942 4.527 -0.000 0.000 0.312 78 F C -0.670 175.083 175.800 -0.078 0.000 1.109 78 F CA -1.257 56.716 58.000 -0.044 0.000 0.919 78 F CB 1.699 40.653 39.000 -0.076 0.000 1.211 78 F HN -0.344 nan 8.300 nan 0.000 0.446 79 D N 1.737 122.169 120.400 0.053 0.000 2.531 79 D HA 0.708 5.348 4.640 -0.000 0.000 0.244 79 D C -1.314 174.987 176.300 0.002 0.000 1.090 79 D CA -0.285 53.725 54.000 0.017 0.000 0.989 79 D CB 2.062 42.865 40.800 0.005 0.000 1.433 79 D HN 0.386 nan 8.370 nan 0.000 0.492 80 I N 1.392 121.987 120.570 0.042 0.000 2.545 80 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 80 I C -0.737 175.510 176.117 0.217 0.000 1.040 80 I CA -0.699 60.645 61.300 0.073 0.000 1.068 80 I CB 1.944 39.998 38.000 0.089 0.000 1.251 80 I HN 0.573 nan 8.210 nan 0.000 0.424 81 H N 3.970 123.162 119.070 0.203 0.000 2.933 81 H HA 0.709 5.265 4.556 -0.000 0.000 0.310 81 H C -1.432 174.164 175.328 0.446 0.000 1.351 81 H CA -1.136 55.053 56.048 0.234 0.000 1.137 81 H CB 1.542 31.361 29.762 0.096 0.000 1.853 81 H HN 0.464 nan 8.280 nan 0.000 0.539 82 R N 0.671 121.485 120.500 0.522 0.000 2.628 82 R HA 0.621 4.961 4.340 -0.000 0.000 0.288 82 R C -1.562 175.023 176.300 0.475 0.000 0.980 82 R CA -0.830 55.581 56.100 0.517 0.000 0.891 82 R CB 2.110 32.688 30.300 0.463 0.000 1.188 82 R HN 0.770 nan 8.270 nan 0.000 0.450 83 S N 2.341 118.309 115.700 0.448 0.000 2.707 83 S HA 0.567 5.037 4.470 -0.000 0.000 0.312 83 S C 0.012 174.710 174.600 0.163 0.000 1.116 83 S CA 0.059 58.436 58.200 0.295 0.000 1.078 83 S CB 1.535 64.928 63.200 0.322 0.000 0.997 83 S HN 1.028 nan 8.310 nan 0.000 0.477 84 A N 3.762 126.659 122.820 0.128 0.000 5.308 84 A HA -0.309 4.011 4.320 -0.000 0.000 0.321 84 A C 1.388 179.000 177.584 0.047 0.000 1.849 84 A CA 1.590 53.678 52.037 0.085 0.000 0.713 84 A CB -1.642 17.392 19.000 0.055 0.000 1.360 84 A HN 1.011 nan 8.150 nan 0.000 0.384 85 N N 0.358 119.040 118.700 -0.029 0.000 2.322 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.194 85 N C 0.008 175.142 175.510 -0.626 0.000 1.126 85 N CA 1.224 54.187 53.050 -0.144 0.000 0.845 85 N CB -0.140 38.392 38.487 0.075 0.000 0.976 85 N HN 0.615 nan 8.380 nan 0.000 0.475 86 T N 1.581 115.806 114.554 -0.549 0.000 2.795 86 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 86 T C -0.887 173.369 174.700 -0.741 0.000 0.980 86 T CA -0.331 61.378 62.100 -0.650 0.000 1.012 86 T CB 0.537 69.186 68.868 -0.365 0.000 0.936 86 T HN -0.019 nan 8.240 nan 0.000 0.457 87 F N 2.456 122.330 119.950 -0.126 0.000 2.469 87 F HA 0.679 5.206 4.527 0.000 0.000 0.332 87 F C -0.391 175.314 175.800 -0.157 0.000 1.103 87 F CA -1.769 56.240 58.000 0.016 0.000 0.979 87 F CB 0.894 39.990 39.000 0.161 0.000 1.137 87 F HN 0.434 nan 8.300 nan 0.000 0.463 88 F N 2.892 122.924 119.950 0.138 0.000 2.520 88 F HA 0.573 5.100 4.527 -0.000 0.000 0.322 88 F C -0.680 174.917 175.800 -0.338 0.000 1.103 88 F CA -1.040 56.866 58.000 -0.157 0.000 0.926 88 F CB 1.892 40.529 39.000 -0.605 0.000 1.154 88 F HN 0.218 nan 8.300 nan 0.000 0.453 89 L N 4.497 125.371 121.223 -0.582 0.000 2.280 89 L HA 0.661 5.001 4.340 -0.000 0.000 0.287 89 L C -1.106 175.525 176.870 -0.398 0.000 1.023 89 L CA -0.500 53.811 54.840 -0.882 0.000 0.819 89 L CB 1.145 42.121 42.059 -1.805 0.000 1.212 89 L HN 0.391 nan 8.230 nan 0.000 0.420 90 V N 6.002 125.796 119.914 -0.200 0.000 2.370 90 V HA 0.350 4.470 4.120 -0.000 0.000 0.279 90 V C -0.180 175.774 176.094 -0.234 0.000 1.029 90 V CA -0.677 61.542 62.300 -0.134 0.000 0.870 90 V CB 1.676 33.483 31.823 -0.026 0.000 0.984 90 V HN 0.572 nan 8.190 nan 0.000 0.451 91 V N 5.532 125.243 119.914 -0.339 0.000 2.385 91 V HA 0.271 4.391 4.120 -0.000 0.000 0.269 91 V C 1.381 177.279 176.094 -0.327 0.000 1.043 91 V CA 0.747 62.706 62.300 -0.569 0.000 0.906 91 V CB 1.433 32.766 31.823 -0.816 0.000 0.995 91 V HN 1.060 nan 8.190 nan 0.000 0.467 92 T N 3.836 118.213 114.554 -0.295 0.000 2.904 92 T HA 0.231 4.581 4.350 -0.000 0.000 0.267 92 T C 0.745 175.383 174.700 -0.103 0.000 1.059 92 T CA 0.793 62.794 62.100 -0.165 0.000 1.137 92 T CB 0.022 68.799 68.868 -0.152 0.000 0.879 92 T HN 1.685 nan 8.240 nan 0.000 0.467 93 A N 0.747 123.526 122.820 -0.069 0.000 2.679 93 A HA 0.790 5.110 4.320 -0.000 0.000 0.288 93 A C 0.031 177.660 177.584 0.075 0.000 1.160 93 A CA -0.520 51.520 52.037 0.004 0.000 0.763 93 A CB 0.541 19.555 19.000 0.022 0.000 1.270 93 A HN 0.739 nan 8.150 nan 0.000 0.417 94 A N 3.084 125.939 122.820 0.059 0.000 2.548 94 A HA 0.448 4.768 4.320 -0.000 0.000 0.247 94 A C 0.474 178.129 177.584 0.117 0.000 1.067 94 A CA 0.512 52.641 52.037 0.153 0.000 0.757 94 A CB -0.436 18.606 19.000 0.071 0.000 0.996 94 A HN 1.308 nan 8.150 nan 0.000 0.504 95 N N 1.248 119.984 118.700 0.059 0.000 2.531 95 N HA 0.438 5.178 4.740 -0.000 0.000 0.290 95 N C 0.193 175.521 175.510 -0.303 0.000 1.257 95 N CA -0.897 52.029 53.050 -0.206 0.000 0.863 95 N CB 0.591 38.917 38.487 -0.268 0.000 1.320 95 N HN 0.283 nan 8.380 nan 0.000 0.538 96 I N -0.018 120.352 120.570 -0.334 0.000 2.493 96 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 96 I C 1.935 177.848 176.117 -0.339 0.000 1.160 96 I CA 1.208 62.241 61.300 -0.445 0.000 1.445 96 I CB -0.275 37.286 38.000 -0.733 0.000 1.086 96 I HN 0.745 nan 8.210 nan 0.000 0.433 97 S N -0.598 114.909 115.700 -0.320 0.000 2.474 97 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 97 S C 1.666 176.274 174.600 0.013 0.000 0.997 97 S CA 0.885 58.977 58.200 -0.179 0.000 0.949 97 S CB -0.806 62.282 63.200 -0.186 0.000 0.766 97 S HN 0.571 nan 8.310 nan 0.000 0.517 98 H N 0.746 119.876 119.070 0.101 0.000 2.529 98 H HA 0.178 4.734 4.556 -0.000 0.000 0.277 98 H C 0.434 175.910 175.328 0.245 0.000 0.999 98 H CA 0.324 56.531 56.048 0.266 0.000 1.256 98 H CB -0.143 29.755 29.762 0.226 0.000 1.402 98 H HN 0.518 nan 8.280 nan 0.000 0.566 99 D N 0.536 121.060 120.400 0.207 0.000 2.434 99 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 99 D C 0.671 177.037 176.300 0.110 0.000 1.185 99 D CA 1.105 55.195 54.000 0.149 0.000 0.886 99 D CB 0.368 41.284 40.800 0.194 0.000 1.148 99 D HN 0.502 nan 8.370 nan 0.000 0.483 100 G N 2.776 111.567 108.800 -0.015 0.000 2.339 100 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.275 100 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.275 100 G C -1.283 173.567 174.900 -0.083 0.000 1.323 100 G CA -0.970 44.122 45.100 -0.013 0.000 0.927 100 G HN 0.531 nan 8.290 nan 0.000 0.486 101 N N -0.233 118.466 118.700 -0.002 0.000 2.509 101 N HA 0.670 5.410 4.740 -0.000 0.000 0.287 101 N C -1.226 174.161 175.510 -0.205 0.000 1.121 101 N CA 0.172 53.262 53.050 0.067 0.000 0.977 101 N CB 1.276 39.845 38.487 0.138 0.000 1.167 101 N HN 0.467 nan 8.380 nan 0.000 0.476 102 Y N -0.093 120.286 120.300 0.132 0.000 2.576 102 Y HA 0.546 5.096 4.550 0.000 0.000 0.346 102 Y C -0.552 175.472 175.900 0.207 0.000 1.018 102 Y CA -1.071 57.140 58.100 0.185 0.000 1.050 102 Y CB 1.658 40.269 38.460 0.253 0.000 1.280 102 Y HN 0.197 nan 8.280 nan 0.000 0.474 103 L N 1.710 123.160 121.223 0.379 0.000 2.410 103 L HA 0.529 4.869 4.340 -0.000 0.000 0.270 103 L C -1.297 175.570 176.870 -0.005 0.000 0.983 103 L CA -0.850 54.087 54.840 0.162 0.000 0.822 103 L CB 1.793 43.912 42.059 0.100 0.000 1.285 103 L HN 0.816 nan 8.230 nan 0.000 0.409 104 C N 5.425 124.481 119.300 -0.406 0.000 2.271 104 C HA 0.639 5.099 4.460 -0.000 0.000 0.323 104 C C 0.116 174.851 174.990 -0.425 0.000 1.245 104 C CA -0.736 57.729 59.018 -0.922 0.000 1.548 104 C CB 0.045 26.812 27.740 -1.622 0.000 2.214 104 C HN 0.893 nan 8.230 nan 0.000 0.477 105 R N 5.861 126.206 120.500 -0.258 0.000 2.265 105 R HA 0.678 5.018 4.340 -0.000 0.000 0.319 105 R C -0.775 175.413 176.300 -0.188 0.000 1.006 105 R CA -0.225 55.791 56.100 -0.139 0.000 0.880 105 R CB 0.660 30.950 30.300 -0.018 0.000 1.077 105 R HN 0.823 nan 8.270 nan 0.000 0.454 106 M N 4.135 123.673 119.600 -0.102 0.000 2.311 106 M HA 0.371 4.851 4.480 -0.000 0.000 0.325 106 M C -0.775 175.523 176.300 -0.004 0.000 1.061 106 M CA -0.499 54.754 55.300 -0.079 0.000 0.957 106 M CB 2.255 34.977 32.600 0.204 0.000 1.646 106 M HN 0.414 nan 8.290 nan 0.000 0.434 107 K N 3.788 124.036 120.400 -0.253 0.000 2.443 107 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 107 K C -2.124 174.219 176.600 -0.428 0.000 0.933 107 K CA -0.622 55.525 56.287 -0.235 0.000 0.792 107 K CB 2.070 34.446 32.500 -0.207 0.000 1.185 107 K HN 0.809 nan 8.250 nan 0.000 0.425 108 L N 5.007 126.042 121.223 -0.313 0.000 2.446 108 L HA 0.399 4.739 4.340 -0.000 0.000 0.268 108 L C 0.394 177.210 176.870 -0.091 0.000 0.975 108 L CA 0.281 54.940 54.840 -0.302 0.000 0.848 108 L CB 1.069 42.879 42.059 -0.415 0.000 1.225 108 L HN 1.085 nan 8.230 nan 0.000 0.410 109 G N 3.794 112.549 108.800 -0.076 0.000 2.634 109 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.309 109 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.309 109 G C 0.593 175.481 174.900 -0.019 0.000 1.265 109 G CA 0.862 45.947 45.100 -0.024 0.000 0.998 109 G HN 0.774 nan 8.290 nan 0.000 0.551 110 E N 0.327 120.529 120.200 0.005 0.000 2.268 110 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 110 E C 1.654 178.267 176.600 0.022 0.000 0.995 110 E CA 1.174 57.578 56.400 0.008 0.000 0.836 110 E CB -0.059 29.648 29.700 0.013 0.000 0.763 110 E HN 0.661 nan 8.360 nan 0.000 0.491 111 T N -0.209 114.380 114.554 0.058 0.000 2.806 111 T HA 0.236 4.586 4.350 -0.000 0.000 0.290 111 T C -0.464 174.319 174.700 0.138 0.000 0.966 111 T CA -0.700 61.459 62.100 0.099 0.000 1.060 111 T CB 1.262 70.213 68.868 0.139 0.000 0.927 111 T HN -0.043 nan 8.240 nan 0.000 0.485 112 E N 2.461 122.714 120.200 0.090 0.000 2.227 112 E HA 0.660 5.010 4.350 -0.000 0.000 0.268 112 E C -1.178 175.462 176.600 0.067 0.000 0.907 112 E CA -1.199 55.257 56.400 0.093 0.000 0.786 112 E CB 2.478 32.184 29.700 0.009 0.000 1.191 112 E HN 0.452 nan 8.360 nan 0.000 0.411 113 V N 1.776 121.745 119.914 0.092 0.000 2.577 113 V HA 0.392 4.511 4.120 -0.000 0.000 0.303 113 V C -0.691 175.375 176.094 -0.046 0.000 1.042 113 V CA -0.653 61.630 62.300 -0.029 0.000 0.872 113 V CB 2.144 33.869 31.823 -0.164 0.000 0.998 113 V HN 0.723 nan 8.190 nan 0.000 0.423 114 T N 4.978 119.478 114.554 -0.091 0.000 2.809 114 T HA 0.400 4.750 4.350 -0.000 0.000 0.284 114 T C -0.531 174.098 174.700 -0.119 0.000 0.992 114 T CA -0.576 61.456 62.100 -0.113 0.000 0.957 114 T CB 1.277 70.079 68.868 -0.111 0.000 0.942 114 T HN 0.591 nan 8.240 nan 0.000 0.439 115 K N 3.131 123.447 120.400 -0.141 0.000 2.206 115 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 115 K C -0.561 176.011 176.600 -0.047 0.000 0.967 115 K CA -0.568 55.657 56.287 -0.103 0.000 0.844 115 K CB 1.515 33.944 32.500 -0.118 0.000 1.099 115 K HN 0.617 nan 8.250 nan 0.000 0.441 116 Q N 3.060 122.866 119.800 0.010 0.000 2.267 116 Q HA 0.105 4.445 4.340 -0.000 0.000 0.255 116 Q C -0.970 175.119 176.000 0.149 0.000 0.923 116 Q CA -0.073 55.781 55.803 0.084 0.000 0.925 116 Q CB 1.005 29.782 28.738 0.065 0.000 1.195 116 Q HN 0.476 nan 8.270 nan 0.000 0.417 117 E N 2.343 122.693 120.200 0.250 0.000 2.266 117 E HA 0.175 4.525 4.350 -0.000 0.000 0.268 117 E C -1.649 175.156 176.600 0.341 0.000 0.879 117 E CA -0.768 55.801 56.400 0.282 0.000 0.762 117 E CB 1.660 31.559 29.700 0.331 0.000 1.199 117 E HN 0.600 nan 8.360 nan 0.000 0.422 118 H N 1.853 121.045 119.070 0.203 0.000 2.457 118 H HA 0.450 5.006 4.556 -0.000 0.000 0.335 118 H C -1.253 174.187 175.328 0.186 0.000 1.115 118 H CA -0.650 55.524 56.048 0.210 0.000 1.219 118 H CB 0.873 30.716 29.762 0.136 0.000 1.471 118 H HN 0.171 nan 8.280 nan 0.000 0.491 119 L N 4.249 125.309 121.223 -0.271 0.000 2.319 119 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 119 L C -0.986 175.728 176.870 -0.261 0.000 1.005 119 L CA -0.071 54.679 54.840 -0.150 0.000 0.828 119 L CB 1.400 43.433 42.059 -0.045 0.000 1.227 119 L HN 0.591 nan 8.230 nan 0.000 0.415 120 S N 3.958 119.647 115.700 -0.018 0.000 2.457 120 S HA 0.626 5.096 4.470 -0.000 0.000 0.289 120 S C -0.387 174.224 174.600 0.019 0.000 1.163 120 S CA -0.576 57.677 58.200 0.088 0.000 1.078 120 S CB 1.390 64.680 63.200 0.149 0.000 0.987 120 S HN 0.412 nan 8.310 nan 0.000 0.482 121 V N 4.213 124.176 119.914 0.082 0.000 2.427 121 V HA 0.520 4.640 4.120 -0.000 0.000 0.286 121 V C -0.243 175.931 176.094 0.133 0.000 1.034 121 V CA -0.552 61.780 62.300 0.054 0.000 0.893 121 V CB 1.567 33.426 31.823 0.061 0.000 0.982 121 V HN 0.665 nan 8.190 nan 0.000 0.452 122 V N 4.457 124.358 119.914 -0.020 0.000 2.588 122 V HA 0.476 4.596 4.120 -0.000 0.000 0.304 122 V C -0.227 175.963 176.094 0.159 0.000 1.042 122 V CA -0.993 61.322 62.300 0.024 0.000 0.877 122 V CB 1.983 33.632 31.823 -0.291 0.000 0.996 122 V HN 0.849 nan 8.190 nan 0.000 0.425 123 K N 5.454 126.003 120.400 0.248 0.000 2.293 123 K HA 0.498 4.818 4.320 -0.000 0.000 0.267 123 K C -2.714 174.022 176.600 0.226 0.000 1.010 123 K CA -1.989 54.436 56.287 0.230 0.000 0.875 123 K CB 1.759 34.373 32.500 0.190 0.000 1.106 123 K HN 0.347 nan 8.250 nan 0.000 0.450 124 P HA -0.102 nan 4.420 nan 0.000 0.265 124 P C -0.742 176.622 177.300 0.108 0.000 1.187 124 P CA -0.262 62.941 63.100 0.171 0.000 0.766 124 P CB 0.267 32.023 31.700 0.092 0.000 0.820 125 L N 1.224 122.498 121.223 0.085 0.000 2.456 125 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 125 L C -0.058 176.838 176.870 0.045 0.000 1.189 125 L CA 0.879 55.757 54.840 0.063 0.000 0.846 125 L CB -0.396 41.695 42.059 0.055 0.000 1.111 125 L HN 0.175 nan 8.230 nan 0.000 0.475 126 T N 5.362 119.940 114.554 0.039 0.000 2.772 126 T HA 0.505 4.855 4.350 -0.000 0.000 0.288 126 T C -0.395 174.317 174.700 0.020 0.000 0.994 126 T CA -0.247 61.869 62.100 0.028 0.000 0.951 126 T CB 0.825 69.710 68.868 0.028 0.000 0.933 126 T HN 0.711 nan 8.240 nan 0.000 0.447 127 L N 3.249 124.481 121.223 0.015 0.000 2.289 127 L HA 0.663 5.003 4.340 -0.000 0.000 0.285 127 L C -0.372 176.507 176.870 0.015 0.000 1.049 127 L CA -0.082 54.761 54.840 0.004 0.000 0.804 127 L CB 0.997 43.056 42.059 -0.001 0.000 1.195 127 L HN 0.519 nan 8.230 nan 0.000 0.428 128 S N 4.048 119.757 115.700 0.014 0.000 2.502 128 S HA 0.604 5.074 4.470 -0.000 0.000 0.304 128 S C -0.818 173.819 174.600 0.062 0.000 1.097 128 S CA -0.658 57.567 58.200 0.041 0.000 1.045 128 S CB 1.801 65.024 63.200 0.039 0.000 1.019 128 S HN 0.544 nan 8.310 nan 0.000 0.481 129 V N 1.689 121.670 119.914 0.112 0.000 2.495 129 V HA 0.834 4.954 4.120 -0.000 0.000 0.298 129 V C -0.771 175.466 176.094 0.238 0.000 1.031 129 V CA -0.531 61.875 62.300 0.178 0.000 0.871 129 V CB 1.186 33.142 31.823 0.223 0.000 0.988 129 V HN 1.024 nan 8.190 nan 0.000 0.432 130 H N 2.834 121.949 119.070 0.075 0.000 3.008 130 H HA 0.856 5.412 4.556 -0.000 0.000 0.354 130 H C -0.623 174.627 175.328 -0.130 0.000 1.252 130 H CA 0.333 56.389 56.048 0.012 0.000 1.117 130 H CB 2.437 32.212 29.762 0.022 0.000 1.857 130 H HN 1.138 nan 8.280 nan 0.000 0.547 131 S N 2.165 117.303 115.700 -0.936 0.000 2.569 131 S HA 0.488 4.958 4.470 -0.000 0.000 0.280 131 S C -1.136 173.014 174.600 -0.750 0.000 1.111 131 S CA -0.998 56.718 58.200 -0.807 0.000 0.887 131 S CB 2.256 64.846 63.200 -1.016 0.000 1.095 131 S HN 0.770 nan 8.310 nan 0.000 0.476 132 E N 1.119 121.064 120.200 -0.424 0.000 2.272 132 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 132 E C -0.452 176.042 176.600 -0.176 0.000 0.877 132 E CA -0.910 55.358 56.400 -0.221 0.000 0.755 132 E CB 1.516 31.167 29.700 -0.081 0.000 1.192 132 E HN 0.820 nan 8.360 nan 0.000 0.422 133 R N 1.908 122.364 120.500 -0.072 0.000 2.560 133 R HA 0.367 4.707 4.340 -0.000 0.000 0.270 133 R C -0.138 176.193 176.300 0.051 0.000 1.074 133 R CA -0.489 55.620 56.100 0.015 0.000 1.140 133 R CB 0.719 31.121 30.300 0.170 0.000 1.073 133 R HN 0.483 nan 8.270 nan 0.000 0.527 134 S N 0.835 116.560 115.700 0.041 0.000 2.576 134 S HA -0.008 4.462 4.470 -0.000 0.000 0.272 134 S C 0.421 174.976 174.600 -0.075 0.000 1.352 134 S CA -0.470 57.721 58.200 -0.014 0.000 1.021 134 S CB 1.108 64.281 63.200 -0.044 0.000 0.887 134 S HN 0.814 nan 8.310 nan 0.000 0.542 135 Q N -0.560 119.155 119.800 -0.142 0.000 2.185 135 Q HA 0.417 4.757 4.340 -0.000 0.000 0.234 135 Q C -1.096 174.723 176.000 -0.301 0.000 0.819 135 Q CA 0.052 55.666 55.803 -0.314 0.000 0.961 135 Q CB 0.775 29.497 28.738 -0.025 0.000 1.140 135 Q HN 0.708 nan 8.270 nan 0.000 0.492 136 F N 0.872 120.638 119.950 -0.306 0.000 2.635 136 F HA 0.305 4.832 4.527 -0.000 0.000 0.314 136 F C -2.091 173.616 175.800 -0.154 0.000 1.119 136 F CA -1.667 56.198 58.000 -0.225 0.000 1.000 136 F CB 1.719 40.636 39.000 -0.138 0.000 1.278 136 F HN -0.186 nan 8.300 nan 0.000 0.446 137 P HA 0.079 nan 4.420 nan 0.000 0.233 137 P C -0.918 175.894 177.300 -0.814 0.000 1.167 137 P CA 0.990 63.248 63.100 -1.403 0.000 0.770 137 P CB 0.131 31.328 31.700 -0.838 0.000 0.837 138 D N -1.862 118.225 120.400 -0.522 0.000 2.812 138 D HA 0.215 4.855 4.640 -0.000 0.000 0.318 138 D C -0.603 175.431 176.300 -0.445 0.000 1.234 138 D CA -0.805 52.948 54.000 -0.413 0.000 0.989 138 D CB -0.348 40.354 40.800 -0.164 0.000 1.442 138 D HN -0.190 nan 8.370 nan 0.000 0.537 139 F N -0.181 119.773 119.950 0.007 0.000 2.708 139 F HA 0.255 4.782 4.527 -0.000 0.000 0.300 139 F C 1.862 177.740 175.800 0.129 0.000 1.118 139 F CA -0.153 57.885 58.000 0.063 0.000 1.307 139 F CB 0.644 39.684 39.000 0.066 0.000 0.986 139 F HN 0.381 nan 8.300 nan 0.000 0.522 140 S N -1.232 114.592 115.700 0.207 0.000 2.524 140 S HA 0.138 4.608 4.470 -0.000 0.000 0.216 140 S C 0.417 175.256 174.600 0.399 0.000 0.987 140 S CA -0.039 58.302 58.200 0.236 0.000 0.909 140 S CB -0.269 62.974 63.200 0.072 0.000 0.781 140 S HN -0.062 nan 8.310 nan 0.000 0.521 141 V N 2.970 123.030 119.914 0.242 0.000 2.407 141 V HA 0.407 4.527 4.120 -0.000 0.000 0.278 141 V C -0.083 176.020 176.094 0.015 0.000 1.037 141 V CA -0.678 61.719 62.300 0.161 0.000 0.900 141 V CB 1.399 33.241 31.823 0.032 0.000 0.983 141 V HN 0.485 nan 8.190 nan 0.000 0.459 142 L N 4.598 125.674 121.223 -0.244 0.000 2.257 142 L HA 0.409 4.749 4.340 -0.000 0.000 0.290 142 L C 0.366 176.967 176.870 -0.448 0.000 1.044 142 L CA 0.107 54.597 54.840 -0.583 0.000 0.810 142 L CB 1.718 42.971 42.059 -1.344 0.000 1.193 142 L HN 0.763 nan 8.230 nan 0.000 0.425 143 T N 4.569 118.913 114.554 -0.349 0.000 2.733 143 T HA 0.404 4.754 4.350 -0.000 0.000 0.294 143 T C -0.345 174.131 174.700 -0.373 0.000 0.956 143 T CA -0.584 61.333 62.100 -0.306 0.000 0.987 143 T CB 0.544 69.309 68.868 -0.172 0.000 0.920 143 T HN 0.378 nan 8.240 nan 0.000 0.470 144 V N 3.821 123.479 119.914 -0.427 0.000 2.394 144 V HA 0.692 4.812 4.120 -0.000 0.000 0.282 144 V C 0.172 176.253 176.094 -0.021 0.000 1.031 144 V CA -0.587 61.490 62.300 -0.371 0.000 0.881 144 V CB 1.039 32.523 31.823 -0.565 0.000 0.982 144 V HN 0.836 nan 8.190 nan 0.000 0.451 145 T N 5.081 119.705 114.554 0.116 0.000 2.794 145 T HA 0.447 4.797 4.350 -0.000 0.000 0.280 145 T C -0.473 174.410 174.700 0.304 0.000 0.987 145 T CA -0.214 62.028 62.100 0.236 0.000 0.993 145 T CB 1.085 70.042 68.868 0.149 0.000 0.939 145 T HN 1.014 nan 8.240 nan 0.000 0.449 146 c N 4.151 122.904 118.600 0.255 0.000 2.340 146 c HA 0.711 5.281 4.570 -0.000 0.000 0.323 146 c C 0.043 174.102 174.090 -0.051 0.000 1.260 146 c CA -0.244 56.069 56.329 -0.027 0.000 1.464 146 c CB -0.340 41.853 42.510 -0.528 0.000 2.156 146 c HN 0.946 nan 8.230 nan 0.000 0.476 147 T N 4.836 119.372 114.554 -0.030 0.000 2.829 147 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 147 T C -0.781 173.900 174.700 -0.031 0.000 0.999 147 T CA -0.397 61.691 62.100 -0.020 0.000 0.983 147 T CB 1.554 70.428 68.868 0.010 0.000 0.968 147 T HN 0.512 nan 8.240 nan 0.000 0.446 148 V N 4.189 124.086 119.914 -0.028 0.000 2.443 148 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 148 V C -0.155 175.948 176.094 0.016 0.000 1.021 148 V CA -1.048 61.247 62.300 -0.008 0.000 0.848 148 V CB 1.621 33.435 31.823 -0.014 0.000 0.998 148 V HN 0.857 nan 8.190 nan 0.000 0.424 149 N N 3.639 122.357 118.700 0.029 0.000 2.421 149 N HA 0.812 5.552 4.740 -0.000 0.000 0.285 149 N C -0.610 174.940 175.510 0.067 0.000 1.027 149 N CA 0.229 53.308 53.050 0.048 0.000 0.918 149 N CB 2.192 40.705 38.487 0.043 0.000 1.152 149 N HN 0.870 nan 8.380 nan 0.000 0.485 150 A N 2.484 125.359 122.820 0.091 0.000 2.493 150 A HA 0.668 4.988 4.320 -0.000 0.000 0.300 150 A C -2.168 175.527 177.584 0.185 0.000 1.152 150 A CA -0.633 51.475 52.037 0.118 0.000 0.643 150 A CB 0.986 20.039 19.000 0.089 0.000 1.316 150 A HN 0.572 nan 8.150 nan 0.000 0.469 151 F N 0.323 120.283 119.950 0.015 0.000 2.581 151 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 151 F C -2.170 173.592 175.800 -0.062 0.000 1.113 151 F CA -1.886 56.099 58.000 -0.024 0.000 0.935 151 F CB 2.860 41.846 39.000 -0.023 0.000 1.232 151 F HN 0.302 nan 8.300 nan 0.000 0.445 152 P HA 0.007 nan 4.420 nan 0.000 0.226 152 P C -0.436 176.399 177.300 -0.776 0.000 1.161 152 P CA 1.245 63.348 63.100 -1.662 0.000 0.804 152 P CB 0.374 31.093 31.700 -1.635 0.000 0.829 153 H N 0.577 119.504 119.070 -0.238 0.000 2.336 153 H HA 0.293 4.849 4.556 -0.000 0.000 0.230 153 H C -2.266 173.057 175.328 -0.009 0.000 1.426 153 H CA -2.286 53.703 56.048 -0.099 0.000 1.359 153 H CB 0.464 30.175 29.762 -0.085 0.000 1.555 153 H HN 0.193 nan 8.280 nan 0.000 0.512 154 P HA -0.020 nan 4.420 nan 0.000 0.268 154 P C -0.459 176.925 177.300 0.139 0.000 1.205 154 P CA 0.411 63.573 63.100 0.104 0.000 0.771 154 P CB 1.445 33.188 31.700 0.072 0.000 0.858 155 H N 0.954 120.034 119.070 0.016 0.000 2.947 155 H HA 0.502 5.058 4.556 -0.000 0.000 0.354 155 H C -1.414 173.897 175.328 -0.028 0.000 1.085 155 H CA -0.650 55.397 56.048 -0.002 0.000 1.253 155 H CB 1.361 31.123 29.762 -0.000 0.000 1.757 155 H HN 0.075 nan 8.280 nan 0.000 0.523 156 V N 4.111 123.760 119.914 -0.442 0.000 2.735 156 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 156 V C -0.551 175.360 176.094 -0.305 0.000 1.061 156 V CA -0.848 61.283 62.300 -0.281 0.000 0.913 156 V CB 1.744 33.416 31.823 -0.253 0.000 1.005 156 V HN 0.788 nan 8.190 nan 0.000 0.428 157 Q N 1.883 121.562 119.800 -0.202 0.000 2.284 157 Q HA 0.377 4.717 4.340 -0.000 0.000 0.269 157 Q C -2.097 173.807 176.000 -0.160 0.000 1.026 157 Q CA -0.515 55.225 55.803 -0.105 0.000 0.831 157 Q CB 2.424 31.191 28.738 0.049 0.000 1.322 157 Q HN 0.815 nan 8.270 nan 0.000 0.419 158 W N 4.420 125.716 121.300 -0.007 0.000 2.315 158 W HA 0.479 5.139 4.660 -0.000 0.000 0.316 158 W C -0.508 176.008 176.519 -0.005 0.000 1.211 158 W CA -0.420 56.920 57.345 -0.009 0.000 1.201 158 W CB 0.793 30.247 29.460 -0.011 0.000 1.184 158 W HN 0.412 nan 8.180 nan 0.000 0.544 159 L N 4.543 125.968 121.223 0.337 0.000 2.362 159 L HA 0.496 4.835 4.340 -0.000 0.000 0.275 159 L C 0.266 177.253 176.870 0.196 0.000 0.998 159 L CA -1.000 53.958 54.840 0.196 0.000 0.820 159 L CB 1.225 43.338 42.059 0.089 0.000 1.270 159 L HN 0.372 nan 8.230 nan 0.000 0.415 176 M N 4.100 123.720 119.600 0.032 0.000 2.238 176 M HA 0.647 5.127 4.480 -0.000 0.000 0.350 176 M C -0.340 175.984 176.300 0.039 0.000 1.138 176 M CA -0.485 54.833 55.300 0.030 0.000 1.040 176 M CB 1.429 34.042 32.600 0.023 0.000 1.639 176 M HN 0.665 nan 8.290 nan 0.000 0.451 177 K N 3.567 123.989 120.400 0.036 0.000 2.276 177 K HA 0.188 4.508 4.320 -0.000 0.000 0.285 177 K C -0.597 176.016 176.600 0.021 0.000 1.062 177 K CA -0.430 55.879 56.287 0.037 0.000 0.918 177 K CB 0.773 33.294 32.500 0.034 0.000 1.055 177 K HN 0.594 nan 8.250 nan 0.000 0.477 178 E N 2.913 123.125 120.200 0.020 0.000 2.342 178 E HA 0.054 4.404 4.350 -0.000 0.000 0.257 178 E C 0.630 177.225 176.600 -0.009 0.000 1.150 178 E CA -0.231 56.174 56.400 0.007 0.000 0.926 178 E CB 0.781 30.488 29.700 0.012 0.000 1.074 178 E HN 0.517 nan 8.360 nan 0.000 0.449 179 K N 0.887 121.280 120.400 -0.012 0.000 2.059 179 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 179 K C 1.131 177.708 176.600 -0.039 0.000 1.050 179 K CA 1.989 58.263 56.287 -0.022 0.000 0.927 179 K CB -0.135 32.356 32.500 -0.015 0.000 0.714 179 K HN 0.492 nan 8.250 nan 0.000 0.447 180 D N -0.901 119.475 120.400 -0.041 0.000 2.378 180 D HA -0.048 4.592 4.640 -0.000 0.000 0.227 180 D C 1.092 177.321 176.300 -0.118 0.000 1.012 180 D CA 1.060 55.019 54.000 -0.068 0.000 0.905 180 D CB -0.104 40.666 40.800 -0.050 0.000 0.895 180 D HN 0.382 nan 8.370 nan 0.000 0.532 181 G N -0.026 108.714 108.800 -0.101 0.000 2.176 181 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 181 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 181 G C 0.433 175.252 174.900 -0.136 0.000 0.979 181 G CA 0.538 45.551 45.100 -0.146 0.000 0.641 181 G HN 0.814 nan 8.290 nan 0.000 0.530 182 S N -0.063 115.609 115.700 -0.046 0.000 2.655 182 S HA 0.816 5.286 4.470 -0.000 0.000 0.265 182 S C -0.035 174.644 174.600 0.131 0.000 1.240 182 S CA -0.660 57.599 58.200 0.098 0.000 0.986 182 S CB 1.877 65.134 63.200 0.096 0.000 0.985 182 S HN 0.532 nan 8.310 nan 0.000 0.562 183 L N 1.321 122.649 121.223 0.174 0.000 2.365 183 L HA 0.601 4.941 4.340 -0.000 0.000 0.273 183 L C -0.192 176.729 176.870 0.085 0.000 1.000 183 L CA -0.373 54.542 54.840 0.125 0.000 0.819 183 L CB 1.566 43.712 42.059 0.146 0.000 1.284 183 L HN 0.848 nan 8.230 nan 0.000 0.418 184 S N 1.510 117.245 115.700 0.058 0.000 2.500 184 S HA 0.764 5.234 4.470 -0.000 0.000 0.301 184 S C -0.721 173.894 174.600 0.024 0.000 1.092 184 S CA -0.559 57.664 58.200 0.037 0.000 1.030 184 S CB 2.658 65.875 63.200 0.029 0.000 1.031 184 S HN 0.381 nan 8.310 nan 0.000 0.483 185 V N 2.057 121.975 119.914 0.008 0.000 2.789 185 V HA 0.939 5.059 4.120 -0.000 0.000 0.311 185 V C -1.138 174.941 176.094 -0.026 0.000 1.073 185 V CA -0.472 61.820 62.300 -0.014 0.000 0.921 185 V CB 1.662 33.464 31.823 -0.036 0.000 1.009 185 V HN 1.098 nan 8.190 nan 0.000 0.426 186 A N 5.167 127.975 122.820 -0.020 0.000 2.486 186 A HA 0.906 5.226 4.320 -0.000 0.000 0.300 186 A C -1.680 175.912 177.584 0.014 0.000 1.048 186 A CA -0.518 51.516 52.037 -0.004 0.000 0.696 186 A CB 2.211 21.222 19.000 0.019 0.000 1.278 186 A HN 1.160 nan 8.150 nan 0.000 0.405 187 V N 2.298 122.243 119.914 0.051 0.000 2.668 187 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 187 V C -1.317 174.980 176.094 0.338 0.000 1.071 187 V CA -0.708 61.676 62.300 0.141 0.000 0.894 187 V CB 2.116 34.003 31.823 0.107 0.000 1.008 187 V HN 0.939 nan 8.190 nan 0.000 0.425 188 D N 3.038 123.574 120.400 0.227 0.000 2.175 188 D HA 0.669 5.309 4.640 -0.000 0.000 0.248 188 D C -0.812 175.488 176.300 0.000 0.000 1.047 188 D CA -0.165 53.911 54.000 0.126 0.000 0.883 188 D CB 2.169 42.987 40.800 0.031 0.000 1.180 188 D HN 0.365 nan 8.370 nan 0.000 0.438 189 L N 1.252 122.312 121.223 -0.272 0.000 2.404 189 L HA 0.402 4.742 4.340 -0.000 0.000 0.272 189 L C -1.038 175.589 176.870 -0.405 0.000 0.980 189 L CA -0.279 54.263 54.840 -0.498 0.000 0.836 189 L CB 1.762 43.085 42.059 -1.227 0.000 1.238 189 L HN 0.132 nan 8.230 nan 0.000 0.408 190 S N 5.783 121.321 115.700 -0.269 0.000 2.457 190 S HA 0.703 5.173 4.470 -0.000 0.000 0.289 190 S C -0.536 173.928 174.600 -0.226 0.000 1.163 190 S CA -0.370 57.693 58.200 -0.229 0.000 1.078 190 S CB 0.596 63.711 63.200 -0.141 0.000 0.987 190 S HN 0.535 nan 8.310 nan 0.000 0.482 191 L N 6.180 127.250 121.223 -0.255 0.000 2.316 191 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 191 L C -2.257 174.612 176.870 -0.002 0.000 1.006 191 L CA -2.087 52.632 54.840 -0.202 0.000 0.836 191 L CB 1.592 43.462 42.059 -0.316 0.000 1.221 191 L HN 0.374 nan 8.230 nan 0.000 0.418 192 P HA 0.165 nan 4.420 nan 0.000 0.276 192 P C -0.829 176.591 177.300 0.201 0.000 1.252 192 P CA -0.579 62.589 63.100 0.113 0.000 0.802 192 P CB 0.926 32.626 31.700 0.000 0.000 1.035 193 K N 1.579 122.028 120.400 0.082 0.000 2.295 193 K HA 0.231 4.551 4.320 -0.000 0.000 0.270 193 K C -1.630 174.916 176.600 -0.089 0.000 1.011 193 K CA -1.144 55.042 56.287 -0.168 0.000 0.953 193 K CB -0.462 31.834 32.500 -0.340 0.000 0.956 193 K HN 0.470 nan 8.250 nan 0.000 0.477 194 P HA 0.078 nan 4.420 nan 0.000 0.281 194 P C -0.973 176.357 177.300 0.050 0.000 1.252 194 P CA -0.385 62.655 63.100 -0.101 0.000 0.778 194 P CB 0.474 32.169 31.700 -0.009 0.000 0.895 195 W N 2.069 123.375 121.300 0.009 0.000 2.303 195 W HA 0.085 4.745 4.660 -0.000 0.000 0.318 195 W C 0.995 177.583 176.519 0.116 0.000 1.362 195 W CA -0.236 57.105 57.345 -0.006 0.000 1.234 195 W CB -0.786 28.682 29.460 0.015 0.000 1.248 195 W HN 0.536 nan 8.180 nan 0.000 0.546 196 H N 3.723 122.913 119.070 0.200 0.000 3.775 196 H HA 0.110 4.666 4.556 -0.000 0.000 0.200 196 H C 0.219 175.604 175.328 0.095 0.000 1.655 196 H CA -0.389 55.723 56.048 0.107 0.000 1.359 196 H CB -0.395 29.399 29.762 0.054 0.000 1.643 196 H HN -0.017 nan 8.280 nan 0.000 0.706 197 L N 2.628 123.996 121.223 0.241 0.000 2.379 197 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 197 L C -1.413 175.527 176.870 0.116 0.000 1.084 197 L CA -2.217 52.726 54.840 0.172 0.000 0.802 197 L CB 0.496 42.669 42.059 0.189 0.000 1.175 197 L HN 0.332 nan 8.230 nan 0.000 0.448 198 P HA 0.202 nan 4.420 nan 0.000 0.274 198 P C -1.012 176.368 177.300 0.134 0.000 1.231 198 P CA -0.296 62.869 63.100 0.107 0.000 0.790 198 P CB 2.123 33.873 31.700 0.084 0.000 0.951 199 V N 0.985 121.006 119.914 0.178 0.000 2.628 199 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 199 V C -0.271 176.052 176.094 0.382 0.000 1.045 199 V CA -0.257 62.166 62.300 0.205 0.000 0.905 199 V CB 1.940 33.776 31.823 0.023 0.000 0.997 199 V HN 0.909 nan 8.190 nan 0.000 0.436 200 T N 5.033 119.828 114.554 0.401 0.000 2.861 200 T HA 0.411 4.761 4.350 -0.000 0.000 0.287 200 T C -0.917 173.896 174.700 0.188 0.000 1.003 200 T CA -0.447 61.829 62.100 0.293 0.000 0.977 200 T CB 0.927 69.840 68.868 0.075 0.000 0.996 200 T HN 0.917 nan 8.240 nan 0.000 0.448 201 c N 5.865 124.334 118.600 -0.218 0.000 2.303 201 c HA 0.792 5.362 4.570 -0.000 0.000 0.326 201 c C -0.444 173.445 174.090 -0.336 0.000 1.285 201 c CA -0.361 55.547 56.329 -0.702 0.000 1.675 201 c CB -0.609 41.160 42.510 -1.235 0.000 2.289 201 c HN 0.771 nan 8.230 nan 0.000 0.512 202 V N 6.661 126.420 119.914 -0.259 0.000 2.350 202 V HA 0.648 4.768 4.120 -0.000 0.000 0.276 202 V C 0.955 177.037 176.094 -0.021 0.000 1.028 202 V CA 0.125 62.384 62.300 -0.068 0.000 0.860 202 V CB 1.119 32.906 31.823 -0.059 0.000 0.990 202 V HN 1.109 nan 8.190 nan 0.000 0.453 203 G N 4.534 113.357 108.800 0.039 0.000 2.388 203 G HA2 0.720 4.680 3.960 -0.000 0.000 0.330 203 G HA3 0.720 4.680 3.960 -0.000 0.000 0.330 203 G C -0.799 174.149 174.900 0.079 0.000 1.142 203 G CA -0.615 44.504 45.100 0.032 0.000 0.908 203 G HN 0.582 nan 8.290 nan 0.000 0.473 204 K N 0.516 120.977 120.400 0.101 0.000 2.482 204 K HA 0.370 4.690 4.320 -0.000 0.000 0.257 204 K C -1.237 175.419 176.600 0.094 0.000 0.969 204 K CA -0.950 55.390 56.287 0.089 0.000 0.842 204 K CB 3.031 35.572 32.500 0.068 0.000 1.359 204 K HN 0.586 nan 8.250 nan 0.000 0.441 205 N N 2.308 121.053 118.700 0.075 0.000 2.653 205 N HA 0.038 4.778 4.740 -0.000 0.000 0.261 205 N C -1.016 174.534 175.510 0.067 0.000 1.216 205 N CA -0.030 53.065 53.050 0.075 0.000 0.784 205 N CB 0.570 39.097 38.487 0.067 0.000 1.327 205 N HN 0.625 nan 8.380 nan 0.000 0.539 206 D N 1.436 121.886 120.400 0.083 0.000 4.072 206 D HA -0.291 4.349 4.640 -0.000 0.000 0.146 206 D C 0.547 176.870 176.300 0.038 0.000 0.777 206 D CA 1.491 55.532 54.000 0.069 0.000 1.099 206 D CB -0.311 40.536 40.800 0.079 0.000 0.497 206 D HN 0.589 nan 8.370 nan 0.000 0.483 207 K N 1.630 122.055 120.400 0.041 0.000 2.459 207 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 207 K C 0.881 177.503 176.600 0.036 0.000 1.030 207 K CA 0.143 56.450 56.287 0.033 0.000 1.026 207 K CB 0.191 32.712 32.500 0.034 0.000 0.809 207 K HN 0.330 nan 8.250 nan 0.000 0.504 208 E N 2.189 122.419 120.200 0.049 0.000 2.360 208 E HA -0.002 4.348 4.350 -0.000 0.000 0.269 208 E C -0.938 175.683 176.600 0.034 0.000 1.022 208 E CA 0.082 56.510 56.400 0.046 0.000 0.887 208 E CB 0.670 30.412 29.700 0.069 0.000 0.990 208 E HN 0.063 nan 8.360 nan 0.000 0.426 209 E N 2.450 122.657 120.200 0.012 0.000 2.304 209 E HA 0.571 4.921 4.350 -0.000 0.000 0.277 209 E C -2.056 174.517 176.600 -0.046 0.000 0.898 209 E CA -0.708 55.694 56.400 0.003 0.000 0.764 209 E CB 1.541 31.241 29.700 0.001 0.000 1.216 209 E HN 0.507 nan 8.360 nan 0.000 0.419 210 A N 3.806 126.616 122.820 -0.017 0.000 2.515 210 A HA 0.675 4.995 4.320 -0.000 0.000 0.296 210 A C -1.580 176.060 177.584 0.093 0.000 1.094 210 A CA -0.586 51.420 52.037 -0.051 0.000 0.718 210 A CB 1.175 20.168 19.000 -0.011 0.000 1.307 210 A HN 0.763 nan 8.150 nan 0.000 0.408 211 H N -0.723 118.340 119.070 -0.012 0.000 2.569 211 H HA 0.601 5.157 4.556 0.000 0.000 0.357 211 H C 0.170 175.489 175.328 -0.015 0.000 1.153 211 H CA -0.623 55.413 56.048 -0.020 0.000 1.193 211 H CB 2.283 32.047 29.762 0.004 0.000 1.602 211 H HN 0.864 nan 8.280 nan 0.000 0.523 212 G N 1.195 110.047 108.800 0.086 0.000 2.544 212 G HA2 0.475 4.435 3.960 -0.000 0.000 0.313 212 G HA3 0.475 4.435 3.960 -0.000 0.000 0.313 212 G C -1.174 173.802 174.900 0.127 0.000 1.316 212 G CA -0.410 44.735 45.100 0.074 0.000 0.944 212 G HN 0.425 nan 8.290 nan 0.000 0.489 213 V N 2.807 122.829 119.914 0.180 0.000 2.407 213 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 213 V C -1.010 175.233 176.094 0.249 0.000 1.018 213 V CA -0.962 61.467 62.300 0.214 0.000 0.842 213 V CB 1.249 33.158 31.823 0.143 0.000 0.996 213 V HN 0.730 nan 8.190 nan 0.000 0.426 214 Y N 3.952 124.362 120.300 0.182 0.000 2.404 214 Y HA 0.381 4.931 4.550 0.000 0.000 0.344 214 Y C 0.853 176.802 175.900 0.081 0.000 0.995 214 Y CA 0.174 58.341 58.100 0.112 0.000 1.201 214 Y CB 1.588 40.093 38.460 0.074 0.000 1.151 214 Y HN 0.479 nan 8.280 nan 0.000 0.517 215 V N 3.156 122.883 119.914 -0.311 0.000 2.690 215 V HA 0.100 4.220 4.120 -0.000 0.000 0.240 215 V C 0.021 175.991 176.094 -0.206 0.000 1.078 215 V CA 1.022 63.223 62.300 -0.165 0.000 1.102 215 V CB 0.180 31.937 31.823 -0.110 0.000 0.800 215 V HN 0.742 nan 8.190 nan 0.000 0.479 216 S N -0.728 114.715 115.700 -0.428 0.000 2.537 216 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 216 S C -0.184 174.284 174.600 -0.220 0.000 1.148 216 S CA -0.208 57.874 58.200 -0.197 0.000 0.868 216 S CB 1.259 64.419 63.200 -0.066 0.000 1.115 216 S HN 0.507 nan 8.310 nan 0.000 0.461 217 G N 0.096 108.996 108.800 0.167 0.000 2.667 217 G HA2 0.312 4.272 3.960 -0.000 0.000 0.250 217 G HA3 0.312 4.272 3.960 -0.000 0.000 0.250 217 G C 0.181 175.221 174.900 0.233 0.000 1.212 217 G CA -0.385 44.913 45.100 0.330 0.000 0.874 217 G HN 0.850 nan 8.290 nan 0.000 0.561 218 Y N 0.001 120.396 120.300 0.159 0.000 2.224 218 Y HA 0.036 4.586 4.550 -0.000 0.000 0.289 218 Y C 1.115 177.068 175.900 0.088 0.000 1.146 218 Y CA 0.799 58.961 58.100 0.102 0.000 1.182 218 Y CB 0.124 38.641 38.460 0.094 0.000 0.983 218 Y HN 0.190 nan 8.280 nan 0.000 0.524 219 L N -0.190 121.170 121.223 0.228 0.000 2.379 219 L HA 0.411 4.751 4.340 -0.000 0.000 0.269 219 L C 0.213 177.121 176.870 0.062 0.000 1.084 219 L CA -0.136 54.778 54.840 0.123 0.000 0.802 219 L CB 1.178 43.332 42.059 0.158 0.000 1.175 219 L HN 0.199 nan 8.230 nan 0.000 0.448 220 S N 0.000 115.703 115.700 0.006 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 220 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517