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 2x26_1_A DATA FIRST_RESID 25 DATA SEQUENCE SPEALRIGYQ KGSIGMVLAK SHQLLEKRYP ESKISWVEFP AGPQMLEALN DATA SEQUENCE VGSIDLGSTG DIPPIFAQAA GADLVYVGVE PPKPKAEVIL VAENSPIKTV DATA SEQUENCE ADLKGHKVAF QKGSSSHNLL LRALRQAGLK FTDIQPTYLT PADARAAFQQ DATA SEQUENCE GNVDAWAIWD PYYSAALLQG GVRVLKDGTD LNQTGSFYLA ARPYAEKNGA DATA SEQUENCE FIQGVLATFS EADALTRSQR EQSIALLAKT MGLPAPVIAS YLDHRPPTTI DATA SEQUENCE KPVNAEVAAL QQQTADLFYE NRLVPKKVDI RQRIWQPTQL EGKQLEFRVP DATA SEQUENCE GNENLYFQ 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.286 174.600 -0.524 0.000 1.055 25 S CA 0.000 57.926 58.200 -0.457 0.000 1.107 25 S CB 0.000 63.034 63.200 -0.277 0.000 0.593 26 P HA 0.465 nan 4.420 nan 0.000 0.276 26 P C 0.524 177.632 177.300 -0.320 0.000 1.261 26 P CA -0.267 62.541 63.100 -0.485 0.000 0.800 26 P CB 0.606 31.992 31.700 -0.524 0.000 1.066 27 E N -0.475 119.619 120.200 -0.176 0.000 2.118 27 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 27 E C 0.683 177.237 176.600 -0.076 0.000 0.992 27 E CA 1.168 57.508 56.400 -0.100 0.000 0.804 27 E CB -0.249 29.416 29.700 -0.058 0.000 0.741 27 E HN 0.611 nan 8.360 nan 0.000 0.458 28 A N 0.015 122.796 122.820 -0.064 0.000 2.594 28 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 28 A C -1.766 175.840 177.584 0.036 0.000 1.071 28 A CA -0.689 51.336 52.037 -0.019 0.000 0.685 28 A CB 1.499 20.497 19.000 -0.003 0.000 1.285 28 A HN 0.050 nan 8.150 nan 0.000 0.405 29 L N 1.147 122.389 121.223 0.031 0.000 2.446 29 L HA 0.663 5.003 4.340 -0.000 0.000 0.268 29 L C -0.735 176.085 176.870 -0.083 0.000 0.975 29 L CA -0.143 54.732 54.840 0.057 0.000 0.848 29 L CB 1.332 43.516 42.059 0.209 0.000 1.225 29 L HN 0.688 nan 8.230 nan 0.000 0.410 30 R N 6.142 126.570 120.500 -0.120 0.000 2.229 30 R HA 0.656 4.996 4.340 -0.000 0.000 0.332 30 R C -0.957 175.277 176.300 -0.109 0.000 0.989 30 R CA -0.442 55.590 56.100 -0.113 0.000 0.842 30 R CB 1.322 31.584 30.300 -0.062 0.000 1.119 30 R HN 0.592 nan 8.270 nan 0.000 0.456 31 I N 1.789 122.285 120.570 -0.123 0.000 2.339 31 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 31 I C 0.732 176.986 176.117 0.228 0.000 0.994 31 I CA -0.638 60.639 61.300 -0.038 0.000 1.191 31 I CB 2.023 39.839 38.000 -0.308 0.000 1.343 31 I HN 0.642 nan 8.210 nan 0.000 0.458 32 G N 6.165 115.118 108.800 0.255 0.000 2.325 32 G HA2 0.481 4.441 3.960 -0.000 0.000 0.298 32 G HA3 0.481 4.441 3.960 -0.000 0.000 0.298 32 G C -1.057 174.091 174.900 0.413 0.000 1.134 32 G CA -0.148 45.206 45.100 0.424 0.000 0.876 32 G HN 0.652 nan 8.290 nan 0.000 0.452 33 Y N -0.300 120.200 120.300 0.333 0.000 2.609 33 Y HA 0.770 5.320 4.550 -0.000 0.000 0.342 33 Y C -0.287 175.728 175.900 0.191 0.000 1.058 33 Y CA -1.446 56.777 58.100 0.205 0.000 1.055 33 Y CB 1.371 39.965 38.460 0.223 0.000 1.292 33 Y HN 0.457 nan 8.280 nan 0.000 0.476 34 Q N 1.025 120.898 119.800 0.122 0.000 2.416 34 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 34 Q C 0.164 176.234 176.000 0.118 0.000 1.101 34 Q CA -1.208 54.605 55.803 0.017 0.000 0.830 34 Q CB 2.757 31.521 28.738 0.043 0.000 1.402 34 Q HN 0.760 nan 8.270 nan 0.000 0.445 35 K N 0.420 120.853 120.400 0.055 0.000 2.160 35 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 35 K C 1.440 178.083 176.600 0.070 0.000 1.047 35 K CA 1.627 57.960 56.287 0.078 0.000 0.930 35 K CB -0.191 32.316 32.500 0.012 0.000 0.720 35 K HN 0.791 nan 8.250 nan 0.000 0.450 36 G N 0.078 108.926 108.800 0.080 0.000 3.141 36 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 36 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 36 G C -0.031 174.951 174.900 0.137 0.000 1.170 36 G CA -0.278 44.894 45.100 0.120 0.000 0.769 36 G HN 0.025 nan 8.290 nan 0.000 0.546 37 S N 1.767 117.539 115.700 0.119 0.000 3.919 37 S HA 0.168 4.638 4.470 -0.000 0.000 0.245 37 S C 1.557 176.205 174.600 0.081 0.000 1.344 37 S CA -0.640 57.612 58.200 0.086 0.000 0.896 37 S CB 0.233 63.498 63.200 0.108 0.000 1.557 37 S HN 0.128 nan 8.310 nan 0.000 0.468 38 I N 2.350 122.982 120.570 0.104 0.000 2.163 38 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 38 I C 2.565 178.724 176.117 0.070 0.000 1.085 38 I CA 1.333 62.694 61.300 0.101 0.000 1.347 38 I CB -1.840 36.248 38.000 0.145 0.000 1.044 38 I HN 0.599 nan 8.210 nan 0.000 0.408 39 G N 0.497 109.352 108.800 0.091 0.000 2.446 39 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 39 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 39 G C 1.777 176.681 174.900 0.007 0.000 1.168 39 G CA 0.726 45.895 45.100 0.115 0.000 0.771 39 G HN 0.264 nan 8.290 nan 0.000 0.551 40 M N -0.176 119.298 119.600 -0.210 0.000 2.086 40 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 40 M C 2.725 178.876 176.300 -0.249 0.000 1.067 40 M CA 1.042 56.152 55.300 -0.317 0.000 1.116 40 M CB -0.362 32.102 32.600 -0.226 0.000 1.348 40 M HN 0.122 nan 8.290 nan 0.000 0.407 41 V N 0.620 120.415 119.914 -0.198 0.000 2.358 41 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 41 V C 2.268 178.239 176.094 -0.206 0.000 1.047 41 V CA 1.598 63.732 62.300 -0.276 0.000 1.035 41 V CB -0.540 31.231 31.823 -0.088 0.000 0.658 41 V HN 0.439 nan 8.190 nan 0.000 0.452 42 L N -0.167 121.027 121.223 -0.048 0.000 2.056 42 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 42 L C 2.702 179.638 176.870 0.110 0.000 1.078 42 L CA 1.539 56.421 54.840 0.071 0.000 0.749 42 L CB -0.687 41.425 42.059 0.088 0.000 0.901 42 L HN 0.361 nan 8.230 nan 0.000 0.433 43 A N -0.040 122.836 122.820 0.094 0.000 1.908 43 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 43 A C 2.381 179.990 177.584 0.042 0.000 1.181 43 A CA 2.114 54.270 52.037 0.198 0.000 0.627 43 A CB -0.497 18.816 19.000 0.521 0.000 0.818 43 A HN 0.356 nan 8.150 nan 0.000 0.445 44 K N -0.400 119.758 120.400 -0.403 0.000 2.026 44 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 44 K C 2.357 178.683 176.600 -0.456 0.000 1.048 44 K CA 1.711 57.440 56.287 -0.929 0.000 0.929 44 K CB -0.289 31.038 32.500 -1.954 0.000 0.713 44 K HN 0.417 nan 8.250 nan 0.000 0.439 45 S N 0.017 115.520 115.700 -0.329 0.000 2.368 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 45 S C 1.627 176.081 174.600 -0.244 0.000 1.030 45 S CA 0.949 58.990 58.200 -0.264 0.000 0.999 45 S CB -0.345 62.715 63.200 -0.233 0.000 0.844 45 S HN 0.459 nan 8.310 nan 0.000 0.459 46 H N 0.572 119.593 119.070 -0.080 0.000 2.539 46 H HA 0.209 4.765 4.556 -0.000 0.000 0.267 46 H C 0.420 175.751 175.328 0.005 0.000 0.982 46 H CA 0.643 56.676 56.048 -0.026 0.000 1.146 46 H CB 0.000 29.760 29.762 -0.004 0.000 1.382 46 H HN 0.551 nan 8.280 nan 0.000 0.577 47 Q N -0.015 119.835 119.800 0.084 0.000 2.481 47 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 47 Q C 1.256 177.359 176.000 0.171 0.000 1.157 47 Q CA 0.145 56.022 55.803 0.123 0.000 0.935 47 Q CB -1.552 27.236 28.738 0.082 0.000 1.338 47 Q HN 0.507 nan 8.270 nan 0.000 0.494 48 L N -0.594 120.747 121.223 0.196 0.000 2.046 48 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 48 L C 2.229 179.209 176.870 0.183 0.000 1.077 48 L CA 1.475 56.413 54.840 0.163 0.000 0.747 48 L CB -0.369 41.781 42.059 0.151 0.000 0.896 48 L HN 0.368 nan 8.230 nan 0.000 0.432 49 L N -0.632 120.771 121.223 0.300 0.000 2.109 49 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 49 L C 2.511 179.578 176.870 0.327 0.000 1.086 49 L CA 0.962 56.016 54.840 0.358 0.000 0.760 49 L CB -0.403 41.883 42.059 0.378 0.000 0.910 49 L HN 0.206 nan 8.230 nan 0.000 0.437 50 E N 0.438 120.808 120.200 0.284 0.000 2.077 50 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 50 E C 2.145 178.833 176.600 0.148 0.000 0.989 50 E CA 1.242 57.773 56.400 0.218 0.000 0.800 50 E CB -0.021 29.800 29.700 0.202 0.000 0.746 50 E HN 0.345 nan 8.360 nan 0.000 0.452 51 K N 0.018 120.484 120.400 0.111 0.000 2.116 51 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 51 K C 2.163 178.752 176.600 -0.018 0.000 1.052 51 K CA 0.723 57.039 56.287 0.048 0.000 0.952 51 K CB 0.017 32.541 32.500 0.039 0.000 0.729 51 K HN -0.011 nan 8.250 nan 0.000 0.446 52 R N -0.208 120.247 120.500 -0.074 0.000 2.115 52 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 52 R C 0.244 176.216 176.300 -0.547 0.000 1.100 52 R CA 0.952 56.835 56.100 -0.362 0.000 0.980 52 R CB 0.143 30.092 30.300 -0.584 0.000 0.875 52 R HN 0.157 nan 8.270 nan 0.000 0.445 53 Y N 0.287 120.645 120.300 0.096 0.000 2.747 53 Y HA 0.272 4.822 4.550 -0.000 0.000 0.362 53 Y C -1.786 174.164 175.900 0.084 0.000 1.026 53 Y CA -2.627 55.545 58.100 0.120 0.000 1.135 53 Y CB 1.052 39.653 38.460 0.235 0.000 1.175 53 Y HN -0.020 nan 8.280 nan 0.000 0.643 54 P HA -0.149 nan 4.420 nan 0.000 0.234 54 P C 0.896 178.248 177.300 0.086 0.000 1.167 54 P CA 1.174 64.331 63.100 0.095 0.000 0.763 54 P CB 0.507 32.238 31.700 0.052 0.000 0.835 55 E N -0.577 119.680 120.200 0.096 0.000 2.474 55 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 55 E C -0.222 176.397 176.600 0.032 0.000 1.039 55 E CA -0.073 56.359 56.400 0.054 0.000 0.881 55 E CB 0.337 30.062 29.700 0.042 0.000 0.970 55 E HN 0.036 nan 8.360 nan 0.000 0.486 56 S N 0.363 116.102 115.700 0.065 0.000 2.501 56 S HA 0.351 4.821 4.470 -0.000 0.000 0.301 56 S C -0.705 173.924 174.600 0.049 0.000 1.096 56 S CA -0.796 57.412 58.200 0.013 0.000 1.063 56 S CB 1.632 64.822 63.200 -0.017 0.000 1.042 56 S HN 0.055 nan 8.310 nan 0.000 0.494 57 K N 2.534 122.946 120.400 0.020 0.000 2.262 57 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 57 K C -0.580 176.035 176.600 0.024 0.000 1.090 57 K CA -0.144 56.161 56.287 0.031 0.000 0.918 57 K CB 0.092 32.602 32.500 0.017 0.000 1.139 57 K HN 0.386 nan 8.250 nan 0.000 0.462 58 I N 2.981 123.577 120.570 0.044 0.000 2.342 58 I HA 0.110 4.279 4.170 -0.000 0.000 0.291 58 I C 0.635 176.712 176.117 -0.065 0.000 1.010 58 I CA -0.082 61.201 61.300 -0.028 0.000 1.308 58 I CB 0.814 38.841 38.000 0.044 0.000 1.400 58 I HN 0.552 nan 8.210 nan 0.000 0.488 59 S N 5.034 120.614 115.700 -0.201 0.000 2.569 59 S HA 0.732 5.201 4.470 -0.000 0.000 0.280 59 S C -1.642 172.806 174.600 -0.254 0.000 1.111 59 S CA -0.846 57.290 58.200 -0.105 0.000 0.887 59 S CB 1.746 64.951 63.200 0.009 0.000 1.095 59 S HN 0.465 nan 8.310 nan 0.000 0.476 60 W N 0.787 122.162 121.300 0.126 0.000 2.739 60 W HA 0.662 5.322 4.660 -0.000 0.000 0.331 60 W C -1.339 175.329 176.519 0.248 0.000 1.049 60 W CA -0.732 56.733 57.345 0.201 0.000 1.234 60 W CB 2.239 31.765 29.460 0.110 0.000 1.404 60 W HN 0.591 nan 8.180 nan 0.000 0.477 61 V N 2.505 122.714 119.914 0.492 0.000 2.482 61 V HA 0.223 4.342 4.120 -0.000 0.000 0.295 61 V C -0.264 175.747 176.094 -0.139 0.000 1.026 61 V CA -1.192 61.182 62.300 0.124 0.000 0.856 61 V CB 1.423 33.250 31.823 0.005 0.000 1.001 61 V HN 0.546 nan 8.190 nan 0.000 0.424 62 E N 3.823 123.753 120.200 -0.451 0.000 2.259 62 E HA 0.485 4.835 4.350 -0.000 0.000 0.281 62 E C -1.485 174.702 176.600 -0.688 0.000 1.037 62 E CA -0.320 55.559 56.400 -0.869 0.000 0.854 62 E CB 0.767 30.054 29.700 -0.689 0.000 1.051 62 E HN 0.505 nan 8.360 nan 0.000 0.409 63 F N 4.405 124.170 119.950 -0.309 0.000 2.507 63 F HA 0.325 4.852 4.527 -0.000 0.000 0.327 63 F C -1.217 174.511 175.800 -0.120 0.000 1.068 63 F CA -1.896 56.011 58.000 -0.155 0.000 0.965 63 F CB 1.563 40.497 39.000 -0.110 0.000 1.192 63 F HN 0.453 nan 8.300 nan 0.000 0.476 64 P HA 0.172 nan 4.420 nan 0.000 0.231 64 P C -0.476 176.885 177.300 0.103 0.000 1.168 64 P CA 0.755 63.904 63.100 0.082 0.000 0.779 64 P CB 0.656 32.403 31.700 0.078 0.000 0.844 65 A N -1.331 121.551 122.820 0.104 0.000 2.566 65 A HA 0.549 4.869 4.320 -0.000 0.000 0.290 65 A C 1.202 178.777 177.584 -0.014 0.000 1.071 65 A CA -0.040 52.024 52.037 0.045 0.000 0.658 65 A CB 0.090 19.115 19.000 0.043 0.000 1.285 65 A HN -0.037 nan 8.150 nan 0.000 0.427 66 G N 0.094 108.853 108.800 -0.069 0.000 2.446 66 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 66 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 66 G C -0.724 174.087 174.900 -0.150 0.000 1.168 66 G CA 1.852 46.882 45.100 -0.117 0.000 0.771 66 G HN 0.545 nan 8.290 nan 0.000 0.551 67 P HA -0.094 nan 4.420 nan 0.000 0.215 67 P C 1.829 179.050 177.300 -0.132 0.000 1.157 67 P CA 1.392 64.413 63.100 -0.131 0.000 0.868 67 P CB -0.031 31.584 31.700 -0.141 0.000 0.788 68 Q N -1.387 118.357 119.800 -0.093 0.000 2.135 68 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 68 Q C 2.211 178.014 176.000 -0.329 0.000 0.981 68 Q CA 1.504 57.271 55.803 -0.060 0.000 0.856 68 Q CB -0.889 27.927 28.738 0.130 0.000 0.902 68 Q HN 0.258 nan 8.270 nan 0.000 0.425 69 M N -0.331 118.895 119.600 -0.624 0.000 2.175 69 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 69 M C 1.437 177.341 176.300 -0.660 0.000 1.063 69 M CA 1.438 55.972 55.300 -1.277 0.000 1.119 69 M CB 0.081 32.127 32.600 -0.923 0.000 1.377 69 M HN 0.259 nan 8.290 nan 0.000 0.415 70 L N -0.136 120.864 121.223 -0.372 0.000 2.217 70 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 70 L C 2.179 178.934 176.870 -0.192 0.000 1.107 70 L CA 0.953 55.645 54.840 -0.246 0.000 0.783 70 L CB -0.645 41.310 42.059 -0.173 0.000 0.919 70 L HN 0.366 nan 8.230 nan 0.000 0.442 71 E N 0.551 120.648 120.200 -0.172 0.000 2.058 71 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 71 E C 2.319 178.860 176.600 -0.099 0.000 0.997 71 E CA 1.366 57.704 56.400 -0.104 0.000 0.801 71 E CB -0.175 29.488 29.700 -0.062 0.000 0.746 71 E HN 0.510 nan 8.360 nan 0.000 0.450 72 A N 1.132 123.864 122.820 -0.146 0.000 1.902 72 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 72 A C 2.165 179.687 177.584 -0.103 0.000 1.181 72 A CA 0.992 52.982 52.037 -0.079 0.000 0.623 72 A CB -0.536 18.449 19.000 -0.025 0.000 0.818 72 A HN 0.186 nan 8.150 nan 0.000 0.443 73 L N 0.639 121.758 121.223 -0.174 0.000 2.083 73 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 73 L C 2.040 178.842 176.870 -0.114 0.000 1.083 73 L CA 2.122 56.872 54.840 -0.150 0.000 0.752 73 L CB -0.706 41.245 42.059 -0.181 0.000 0.899 73 L HN 0.558 nan 8.230 nan 0.000 0.433 74 N N -0.921 117.717 118.700 -0.103 0.000 2.409 74 N HA -0.102 4.637 4.740 -0.000 0.000 0.179 74 N C 1.588 177.066 175.510 -0.052 0.000 1.032 74 N CA 1.236 54.240 53.050 -0.076 0.000 0.898 74 N CB 0.352 38.797 38.487 -0.070 0.000 0.971 74 N HN 0.396 nan 8.380 nan 0.000 0.441 75 V N -3.609 116.278 119.914 -0.044 0.000 3.608 75 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 75 V C 1.168 177.246 176.094 -0.026 0.000 1.245 75 V CA 0.683 62.968 62.300 -0.026 0.000 1.138 75 V CB 0.001 31.817 31.823 -0.011 0.000 0.841 75 V HN 0.218 nan 8.190 nan 0.000 0.451 76 G N 1.288 110.063 108.800 -0.042 0.000 2.131 76 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 76 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 76 G C 0.784 175.661 174.900 -0.038 0.000 0.990 76 G CA 0.859 45.930 45.100 -0.047 0.000 0.671 76 G HN 1.255 nan 8.290 nan 0.000 0.521 77 S N -0.783 114.905 115.700 -0.020 0.000 2.558 77 S HA 0.556 5.026 4.470 -0.000 0.000 0.217 77 S C 1.031 175.636 174.600 0.009 0.000 0.975 77 S CA 0.679 58.883 58.200 0.007 0.000 0.912 77 S CB -0.110 63.115 63.200 0.042 0.000 0.776 77 S HN 1.549 nan 8.310 nan 0.000 0.526 78 I N -2.765 117.790 120.570 -0.026 0.000 3.042 78 I HA 0.604 4.774 4.170 -0.000 0.000 0.310 78 I C -0.640 175.371 176.117 -0.177 0.000 1.117 78 I CA -1.022 60.245 61.300 -0.054 0.000 1.003 78 I CB 1.741 39.757 38.000 0.028 0.000 1.228 78 I HN -0.285 nan 8.210 nan 0.000 0.443 79 D N 1.484 121.715 120.400 -0.281 0.000 2.454 79 D HA 0.280 4.920 4.640 -0.000 0.000 0.219 79 D C -0.245 175.794 176.300 -0.435 0.000 1.081 79 D CA 0.774 54.435 54.000 -0.565 0.000 0.867 79 D CB 1.702 41.840 40.800 -1.103 0.000 1.054 79 D HN 0.320 nan 8.370 nan 0.000 0.500 80 L N 0.239 121.335 121.223 -0.212 0.000 2.482 80 L HA 0.656 4.996 4.340 -0.000 0.000 0.263 80 L C -1.101 175.782 176.870 0.022 0.000 0.957 80 L CA -0.330 54.473 54.840 -0.062 0.000 0.836 80 L CB 2.322 44.393 42.059 0.019 0.000 1.324 80 L HN -0.050 nan 8.230 nan 0.000 0.406 81 G N 1.021 109.853 108.800 0.054 0.000 2.696 81 G HA2 0.566 4.526 3.960 -0.000 0.000 0.295 81 G HA3 0.566 4.526 3.960 -0.000 0.000 0.295 81 G C -1.878 173.036 174.900 0.023 0.000 1.398 81 G CA -0.383 44.737 45.100 0.033 0.000 0.920 81 G HN 0.690 nan 8.290 nan 0.000 0.492 82 S N -0.323 115.348 115.700 -0.050 0.000 2.454 82 S HA 0.815 5.285 4.470 -0.000 0.000 0.306 82 S C -0.284 174.219 174.600 -0.162 0.000 1.100 82 S CA -0.186 57.860 58.200 -0.256 0.000 1.087 82 S CB 1.780 64.827 63.200 -0.254 0.000 1.019 82 S HN 1.059 nan 8.310 nan 0.000 0.480 83 T N 2.662 117.124 114.554 -0.153 0.000 2.792 83 T HA 0.673 5.023 4.350 -0.000 0.000 0.303 83 T C 0.439 175.118 174.700 -0.036 0.000 1.310 83 T CA 0.005 62.055 62.100 -0.083 0.000 1.007 83 T CB 0.896 69.724 68.868 -0.066 0.000 1.335 83 T HN 0.927 nan 8.240 nan 0.000 0.504 84 G N 0.463 109.240 108.800 -0.038 0.000 2.570 84 G HA2 0.281 4.240 3.960 -0.000 0.000 0.276 84 G HA3 0.281 4.240 3.960 -0.000 0.000 0.276 84 G C 0.769 175.756 174.900 0.144 0.000 1.346 84 G CA 0.347 45.437 45.100 -0.016 0.000 1.034 84 G HN 0.848 nan 8.290 nan 0.000 0.512 85 D N -1.176 119.306 120.400 0.138 0.000 2.317 85 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 85 D C 2.005 178.378 176.300 0.122 0.000 0.966 85 D CA 0.385 54.572 54.000 0.313 0.000 0.876 85 D CB 0.076 41.021 40.800 0.241 0.000 0.927 85 D HN 0.168 nan 8.370 nan 0.000 0.519 86 I N 1.186 121.765 120.570 0.014 0.000 2.296 86 I HA -0.010 4.160 4.170 -0.000 0.000 0.242 86 I C -0.556 175.605 176.117 0.073 0.000 1.087 86 I CA -0.161 61.103 61.300 -0.060 0.000 1.393 86 I CB -2.229 35.739 38.000 -0.054 0.000 1.093 86 I HN -0.049 nan 8.210 nan 0.000 0.421 87 P HA -0.115 nan 4.420 nan 0.000 0.216 87 P C -1.314 176.032 177.300 0.078 0.000 1.153 87 P CA 2.034 65.163 63.100 0.050 0.000 0.858 87 P CB -1.206 30.463 31.700 -0.052 0.000 0.789 88 P HA -0.092 nan 4.420 nan 0.000 0.220 88 P C 1.484 178.769 177.300 -0.025 0.000 1.148 88 P CA 1.122 64.183 63.100 -0.065 0.000 0.803 88 P CB -0.483 31.132 31.700 -0.142 0.000 0.782 89 I N -2.153 118.421 120.570 0.007 0.000 2.179 89 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 89 I C 2.065 178.137 176.117 -0.075 0.000 1.088 89 I CA 1.476 62.731 61.300 -0.075 0.000 1.357 89 I CB -0.687 37.179 38.000 -0.223 0.000 1.051 89 I HN -0.138 nan 8.210 nan 0.000 0.409 90 F N 0.999 120.916 119.950 -0.055 0.000 2.095 90 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 90 F C 2.648 178.428 175.800 -0.034 0.000 1.104 90 F CA 1.591 59.582 58.000 -0.015 0.000 1.232 90 F CB -0.676 38.324 39.000 -0.001 0.000 0.987 90 F HN 0.019 nan 8.300 nan 0.000 0.475 91 A N -0.475 122.422 122.820 0.127 0.000 1.898 91 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 91 A C 2.072 179.644 177.584 -0.020 0.000 1.181 91 A CA 1.615 53.667 52.037 0.024 0.000 0.620 91 A CB -0.730 18.245 19.000 -0.042 0.000 0.819 91 A HN 0.469 nan 8.150 nan 0.000 0.442 92 Q N -0.698 119.074 119.800 -0.046 0.000 2.172 92 Q HA 0.062 4.402 4.340 -0.000 0.000 0.200 92 Q C 2.287 178.259 176.000 -0.047 0.000 0.964 92 Q CA 1.031 56.796 55.803 -0.063 0.000 0.855 92 Q CB -0.329 28.361 28.738 -0.079 0.000 0.918 92 Q HN 0.659 nan 8.270 nan 0.000 0.444 93 A N 1.048 123.840 122.820 -0.047 0.000 2.019 93 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 93 A C 2.065 179.635 177.584 -0.024 0.000 1.164 93 A CA 1.373 53.379 52.037 -0.052 0.000 0.644 93 A CB -0.419 18.536 19.000 -0.076 0.000 0.805 93 A HN 0.342 nan 8.150 nan 0.000 0.449 94 A N -1.800 121.018 122.820 -0.004 0.000 2.278 94 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 94 A C 1.658 179.237 177.584 -0.008 0.000 1.213 94 A CA 1.074 53.115 52.037 0.006 0.000 0.840 94 A CB -0.932 18.084 19.000 0.027 0.000 0.866 94 A HN 1.799 nan 8.150 nan 0.000 0.489 95 G N -1.937 106.850 108.800 -0.022 0.000 2.175 95 G HA2 0.080 4.040 3.960 -0.000 0.000 0.244 95 G HA3 0.080 4.040 3.960 -0.000 0.000 0.244 95 G C 0.475 175.355 174.900 -0.033 0.000 0.982 95 G CA 0.149 45.234 45.100 -0.026 0.000 0.641 95 G HN 1.619 nan 8.290 nan 0.000 0.527 96 A N 0.215 123.010 122.820 -0.041 0.000 2.477 96 A HA 0.505 4.825 4.320 -0.000 0.000 0.246 96 A C 0.808 178.352 177.584 -0.067 0.000 1.078 96 A CA 0.961 52.964 52.037 -0.055 0.000 0.770 96 A CB 0.339 19.298 19.000 -0.068 0.000 1.011 96 A HN 0.364 nan 8.150 nan 0.000 0.494 97 D N 1.924 122.287 120.400 -0.062 0.000 2.538 97 D HA 0.191 4.831 4.640 -0.000 0.000 0.234 97 D C -0.061 176.189 176.300 -0.083 0.000 1.191 97 D CA 0.008 53.974 54.000 -0.058 0.000 0.828 97 D CB -0.564 40.216 40.800 -0.034 0.000 0.981 97 D HN 0.496 nan 8.370 nan 0.000 0.490 98 L N 0.786 121.932 121.223 -0.129 0.000 2.410 98 L HA 0.228 4.568 4.340 -0.000 0.000 0.273 98 L C 0.469 177.196 176.870 -0.240 0.000 1.152 98 L CA -0.704 54.029 54.840 -0.178 0.000 0.855 98 L CB 1.106 43.033 42.059 -0.220 0.000 1.129 98 L HN -0.071 nan 8.230 nan 0.000 0.463 99 V N 0.301 120.102 119.914 -0.189 0.000 2.630 99 V HA 0.393 4.513 4.120 -0.000 0.000 0.305 99 V C -0.671 175.330 176.094 -0.155 0.000 1.046 99 V CA -0.922 61.305 62.300 -0.121 0.000 0.934 99 V CB 1.196 33.044 31.823 0.041 0.000 1.003 99 V HN 0.419 nan 8.190 nan 0.000 0.451 100 Y N 3.055 123.360 120.300 0.009 0.000 2.486 100 Y HA 0.405 4.955 4.550 -0.000 0.000 0.348 100 Y C 1.337 177.372 175.900 0.226 0.000 1.000 100 Y CA 0.192 58.315 58.100 0.038 0.000 1.253 100 Y CB 1.303 39.696 38.460 -0.112 0.000 1.140 100 Y HN 0.638 nan 8.280 nan 0.000 0.526 101 V N 0.460 120.604 119.914 0.384 0.000 3.307 101 V HA 0.558 4.678 4.120 -0.000 0.000 0.253 101 V C 0.792 177.180 176.094 0.489 0.000 1.149 101 V CA 0.804 63.381 62.300 0.461 0.000 1.112 101 V CB -0.075 31.839 31.823 0.152 0.000 0.777 101 V HN 0.748 nan 8.190 nan 0.000 0.464 102 G N -1.140 107.961 108.800 0.501 0.000 2.673 102 G HA2 0.562 4.522 3.960 -0.000 0.000 0.292 102 G HA3 0.562 4.522 3.960 -0.000 0.000 0.292 102 G C -2.036 173.197 174.900 0.554 0.000 1.450 102 G CA 0.029 45.398 45.100 0.448 0.000 0.837 102 G HN 0.589 nan 8.290 nan 0.000 0.505 103 V N 0.007 120.135 119.914 0.358 0.000 2.841 103 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 103 V C -0.794 175.349 176.094 0.083 0.000 1.090 103 V CA -0.717 61.669 62.300 0.143 0.000 0.930 103 V CB 2.063 33.890 31.823 0.006 0.000 1.014 103 V HN 0.876 nan 8.190 nan 0.000 0.425 104 E N 5.732 125.923 120.200 -0.016 0.000 2.222 104 E HA 0.531 4.880 4.350 -0.000 0.000 0.267 104 E C -2.644 173.908 176.600 -0.080 0.000 0.963 104 E CA -2.056 54.351 56.400 0.013 0.000 0.837 104 E CB 1.856 31.589 29.700 0.056 0.000 1.183 104 E HN 0.530 nan 8.360 nan 0.000 0.403 105 P HA 0.071 nan 4.420 nan 0.000 0.272 105 P C -2.470 174.785 177.300 -0.075 0.000 1.223 105 P CA -1.024 62.042 63.100 -0.055 0.000 0.784 105 P CB -0.227 31.459 31.700 -0.024 0.000 0.923 106 P HA 0.127 nan 4.420 nan 0.000 0.272 106 P C -0.689 176.587 177.300 -0.041 0.000 1.240 106 P CA 0.064 63.123 63.100 -0.069 0.000 0.791 106 P CB 0.590 32.257 31.700 -0.056 0.000 0.978 107 K N 2.030 122.411 120.400 -0.033 0.000 2.606 107 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 107 K C -1.750 174.846 176.600 -0.008 0.000 1.048 107 K CA -1.432 54.845 56.287 -0.016 0.000 1.017 107 K CB 1.170 33.659 32.500 -0.018 0.000 1.413 107 K HN 0.345 nan 8.250 nan 0.000 0.568 108 P HA -0.147 nan 4.420 nan 0.000 0.220 108 P C 0.425 177.706 177.300 -0.032 0.000 1.148 108 P CA 1.028 64.116 63.100 -0.020 0.000 0.803 108 P CB 0.310 31.999 31.700 -0.019 0.000 0.782 109 K N -0.432 119.960 120.400 -0.013 0.000 2.486 109 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 109 K C 1.788 178.365 176.600 -0.039 0.000 1.033 109 K CA 0.633 56.904 56.287 -0.027 0.000 1.004 109 K CB -0.037 32.486 32.500 0.038 0.000 0.798 109 K HN 0.055 nan 8.250 nan 0.000 0.495 110 A N 0.882 123.715 122.820 0.022 0.000 2.303 110 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 110 A C 0.115 177.755 177.584 0.095 0.000 1.205 110 A CA 0.007 52.116 52.037 0.120 0.000 0.875 110 A CB 0.320 19.374 19.000 0.090 0.000 0.910 110 A HN 0.123 nan 8.150 nan 0.000 0.501 111 E N 0.229 120.414 120.200 -0.026 0.000 2.185 111 E HA 0.497 4.847 4.350 -0.000 0.000 0.261 111 E C -0.779 175.718 176.600 -0.173 0.000 0.879 111 E CA -0.343 56.045 56.400 -0.021 0.000 0.756 111 E CB 1.610 31.331 29.700 0.035 0.000 1.152 111 E HN 0.371 nan 8.360 nan 0.000 0.416 112 V N 1.530 121.274 119.914 -0.283 0.000 3.078 112 V HA 0.653 4.773 4.120 -0.000 0.000 0.311 112 V C -0.546 175.358 176.094 -0.316 0.000 1.138 112 V CA -0.989 61.075 62.300 -0.395 0.000 1.007 112 V CB 1.801 33.156 31.823 -0.780 0.000 1.045 112 V HN 0.625 nan 8.190 nan 0.000 0.432 113 I N 2.980 123.396 120.570 -0.258 0.000 2.339 113 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 113 I C -0.552 175.440 176.117 -0.207 0.000 0.994 113 I CA -0.398 60.772 61.300 -0.217 0.000 1.191 113 I CB 1.502 39.419 38.000 -0.139 0.000 1.343 113 I HN 0.451 nan 8.210 nan 0.000 0.458 114 L N 7.231 128.315 121.223 -0.231 0.000 2.322 114 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 114 L C -0.127 176.738 176.870 -0.009 0.000 1.036 114 L CA -0.847 53.925 54.840 -0.113 0.000 0.807 114 L CB 1.804 43.800 42.059 -0.105 0.000 1.226 114 L HN 0.411 nan 8.230 nan 0.000 0.433 115 V N -0.508 119.513 119.914 0.177 0.000 3.141 115 V HA 0.855 4.975 4.120 -0.000 0.000 0.312 115 V C 0.018 176.322 176.094 0.351 0.000 1.157 115 V CA -1.088 61.396 62.300 0.306 0.000 1.041 115 V CB 1.598 33.493 31.823 0.121 0.000 1.071 115 V HN 0.806 nan 8.190 nan 0.000 0.441 116 A N 0.231 123.186 122.820 0.224 0.000 2.462 116 A HA 0.321 4.640 4.320 -0.000 0.000 0.243 116 A C 1.203 178.823 177.584 0.059 0.000 1.076 116 A CA 0.628 52.704 52.037 0.064 0.000 0.773 116 A CB -0.005 18.961 19.000 -0.056 0.000 1.010 116 A HN 1.185 nan 8.150 nan 0.000 0.493 117 E N 1.735 121.963 120.200 0.046 0.000 2.065 117 E HA -0.281 4.069 4.350 -0.000 0.000 0.201 117 E C 0.744 177.358 176.600 0.023 0.000 1.016 117 E CA 2.237 58.661 56.400 0.040 0.000 0.818 117 E CB -0.189 29.531 29.700 0.034 0.000 0.749 117 E HN 0.857 nan 8.360 nan 0.000 0.453 118 N N 0.329 119.034 118.700 0.009 0.000 2.313 118 N HA 0.028 4.768 4.740 -0.000 0.000 0.207 118 N C -0.415 175.094 175.510 -0.003 0.000 1.141 118 N CA -0.080 52.972 53.050 0.003 0.000 0.830 118 N CB 0.780 39.266 38.487 -0.002 0.000 1.008 118 N HN -0.052 nan 8.380 nan 0.000 0.481 119 S N 1.974 117.674 115.700 -0.001 0.000 2.552 119 S HA 0.036 4.506 4.470 -0.000 0.000 0.289 119 S C -1.003 173.590 174.600 -0.013 0.000 1.304 119 S CA -1.217 56.975 58.200 -0.012 0.000 1.063 119 S CB 0.601 63.798 63.200 -0.005 0.000 0.848 119 S HN 0.185 nan 8.310 nan 0.000 0.499 120 P HA 0.030 nan 4.420 nan 0.000 0.230 120 P C 0.067 177.362 177.300 -0.009 0.000 1.158 120 P CA 0.557 63.653 63.100 -0.008 0.000 0.769 120 P CB -0.208 31.491 31.700 -0.000 0.000 0.807 121 I N 0.738 121.287 120.570 -0.034 0.000 2.494 121 I HA 0.021 4.191 4.170 -0.000 0.000 0.289 121 I C 1.522 177.636 176.117 -0.006 0.000 1.106 121 I CA 0.388 61.671 61.300 -0.027 0.000 1.369 121 I CB 0.249 38.206 38.000 -0.072 0.000 1.410 121 I HN -0.155 nan 8.210 nan 0.000 0.523 122 K N 3.317 123.720 120.400 0.005 0.000 2.399 122 K HA 0.136 4.456 4.320 -0.000 0.000 0.196 122 K C 0.478 177.081 176.600 0.005 0.000 1.103 122 K CA 0.323 56.613 56.287 0.006 0.000 0.986 122 K CB 0.677 33.182 32.500 0.009 0.000 0.952 122 K HN 0.780 nan 8.250 nan 0.000 0.541 123 T N -3.420 111.138 114.554 0.007 0.000 2.865 123 T HA 0.243 4.593 4.350 -0.000 0.000 0.294 123 T C 1.098 175.802 174.700 0.006 0.000 1.119 123 T CA -0.878 61.225 62.100 0.005 0.000 1.007 123 T CB 1.684 70.558 68.868 0.009 0.000 1.225 123 T HN -0.259 nan 8.240 nan 0.000 0.515 124 V N 1.258 121.173 119.914 0.002 0.000 2.407 124 V HA -0.081 4.039 4.120 -0.000 0.000 0.248 124 V C 3.132 179.236 176.094 0.017 0.000 1.055 124 V CA 2.391 64.692 62.300 0.002 0.000 1.049 124 V CB -1.511 30.310 31.823 -0.004 0.000 0.662 124 V HN 1.077 nan 8.190 nan 0.000 0.455 125 A N -0.051 122.781 122.820 0.019 0.000 1.986 125 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 125 A C 1.886 179.495 177.584 0.041 0.000 1.171 125 A CA 2.089 54.141 52.037 0.026 0.000 0.640 125 A CB -0.583 18.430 19.000 0.020 0.000 0.811 125 A HN 0.552 nan 8.150 nan 0.000 0.451 126 D N -0.223 120.205 120.400 0.048 0.000 2.350 126 D HA -0.028 4.612 4.640 -0.000 0.000 0.216 126 D C 1.589 177.981 176.300 0.153 0.000 0.968 126 D CA 0.501 54.550 54.000 0.081 0.000 0.894 126 D CB -0.212 40.622 40.800 0.058 0.000 0.909 126 D HN 0.507 nan 8.370 nan 0.000 0.520 127 L N 0.260 121.552 121.223 0.116 0.000 2.376 127 L HA -0.050 4.290 4.340 -0.000 0.000 0.219 127 L C 1.248 178.213 176.870 0.158 0.000 1.133 127 L CA 0.208 55.148 54.840 0.167 0.000 0.816 127 L CB -0.335 41.762 42.059 0.064 0.000 0.933 127 L HN -0.143 nan 8.230 nan 0.000 0.449 128 K N 0.865 121.311 120.400 0.076 0.000 2.511 128 K HA -0.011 4.309 4.320 -0.000 0.000 0.277 128 K C 1.196 177.731 176.600 -0.107 0.000 1.025 128 K CA 0.959 57.245 56.287 -0.001 0.000 1.112 128 K CB 0.060 32.557 32.500 -0.005 0.000 0.859 128 K HN 0.269 nan 8.250 nan 0.000 0.485 129 G N 2.682 111.407 108.800 -0.125 0.000 2.205 129 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.261 129 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.261 129 G C -0.221 174.506 174.900 -0.289 0.000 0.980 129 G CA 0.499 45.467 45.100 -0.221 0.000 0.632 129 G HN 0.810 nan 8.290 nan 0.000 0.533 130 H N 0.163 119.219 119.070 -0.024 0.000 2.517 130 H HA 0.643 5.199 4.556 -0.000 0.000 0.346 130 H C 0.293 175.596 175.328 -0.042 0.000 1.222 130 H CA -0.495 55.539 56.048 -0.023 0.000 1.314 130 H CB 0.832 30.589 29.762 -0.009 0.000 1.609 130 H HN 0.150 nan 8.280 nan 0.000 0.571 131 K N 1.242 121.715 120.400 0.122 0.000 2.227 131 K HA 0.380 4.699 4.320 -0.000 0.000 0.280 131 K C -1.162 175.449 176.600 0.019 0.000 1.041 131 K CA -0.447 55.853 56.287 0.022 0.000 0.905 131 K CB 1.292 33.795 32.500 0.006 0.000 1.068 131 K HN 0.147 nan 8.250 nan 0.000 0.470 132 V N 2.447 122.348 119.914 -0.021 0.000 2.444 132 V HA 0.433 4.553 4.120 -0.000 0.000 0.294 132 V C -0.244 175.887 176.094 0.062 0.000 1.022 132 V CA -1.029 61.283 62.300 0.020 0.000 0.850 132 V CB 1.502 33.319 31.823 -0.009 0.000 0.992 132 V HN 0.901 nan 8.190 nan 0.000 0.426 133 A N 5.732 128.593 122.820 0.067 0.000 2.310 133 A HA 1.011 5.331 4.320 -0.000 0.000 0.299 133 A C -0.678 177.097 177.584 0.319 0.000 1.147 133 A CA -0.231 51.817 52.037 0.019 0.000 0.818 133 A CB 0.451 19.380 19.000 -0.119 0.000 1.096 133 A HN 1.310 nan 8.150 nan 0.000 0.495 134 F N -1.294 118.679 119.950 0.039 0.000 2.842 134 F HA 0.486 5.013 4.527 -0.000 0.000 0.319 134 F C -0.922 174.999 175.800 0.201 0.000 1.159 134 F CA -1.006 57.084 58.000 0.149 0.000 0.902 134 F CB 1.182 40.248 39.000 0.111 0.000 1.311 134 F HN 0.569 nan 8.300 nan 0.000 0.453 135 Q N 2.700 122.739 119.800 0.399 0.000 2.279 135 Q HA 0.243 4.583 4.340 -0.000 0.000 0.256 135 Q C -0.428 175.867 176.000 0.491 0.000 0.937 135 Q CA -0.720 55.291 55.803 0.347 0.000 0.933 135 Q CB 1.235 30.247 28.738 0.457 0.000 1.189 135 Q HN 0.668 nan 8.270 nan 0.000 0.417 136 K N 2.560 123.173 120.400 0.354 0.000 2.489 136 K HA 0.059 4.378 4.320 -0.000 0.000 0.278 136 K C 0.587 177.492 176.600 0.507 0.000 1.000 136 K CA 1.240 57.834 56.287 0.511 0.000 1.012 136 K CB 0.024 32.553 32.500 0.049 0.000 0.903 136 K HN 0.918 nan 8.250 nan 0.000 0.485 137 G N 2.124 111.340 108.800 0.693 0.000 2.179 137 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.260 137 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.260 137 G C 0.082 175.268 174.900 0.475 0.000 0.977 137 G CA 0.563 45.934 45.100 0.452 0.000 0.641 137 G HN 0.856 nan 8.290 nan 0.000 0.533 138 S N -0.239 115.760 115.700 0.498 0.000 2.686 138 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 138 S C 1.919 176.727 174.600 0.348 0.000 1.194 138 S CA 0.849 59.251 58.200 0.337 0.000 0.990 138 S CB 1.400 64.851 63.200 0.419 0.000 1.029 138 S HN 1.471 nan 8.310 nan 0.000 0.560 139 S N 0.749 116.522 115.700 0.122 0.000 2.400 139 S HA -0.130 4.340 4.470 -0.000 0.000 0.232 139 S C 1.800 176.560 174.600 0.268 0.000 1.025 139 S CA 1.399 59.678 58.200 0.133 0.000 0.993 139 S CB -1.236 61.944 63.200 -0.035 0.000 0.808 139 S HN 0.647 nan 8.310 nan 0.000 0.478 140 S N 0.797 116.743 115.700 0.411 0.000 2.402 140 S HA -0.072 4.398 4.470 -0.000 0.000 0.229 140 S C 1.652 176.407 174.600 0.258 0.000 1.021 140 S CA 1.117 59.530 58.200 0.355 0.000 0.974 140 S CB -0.584 62.879 63.200 0.438 0.000 0.800 140 S HN 0.836 nan 8.310 nan 0.000 0.484 141 H N 1.300 120.561 119.070 0.319 0.000 2.353 141 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 141 H C 2.339 177.768 175.328 0.169 0.000 1.090 141 H CA 1.543 57.736 56.048 0.242 0.000 1.327 141 H CB -0.034 30.052 29.762 0.541 0.000 1.383 141 H HN 0.337 nan 8.280 nan 0.000 0.508 142 N N 0.257 119.221 118.700 0.441 0.000 2.106 142 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 142 N C 2.029 177.659 175.510 0.200 0.000 1.029 142 N CA 1.155 54.425 53.050 0.366 0.000 0.848 142 N CB -0.269 38.458 38.487 0.399 0.000 1.007 142 N HN 0.391 nan 8.380 nan 0.000 0.423 143 L N -0.238 121.077 121.223 0.153 0.000 2.046 143 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 143 L C 2.078 178.971 176.870 0.039 0.000 1.077 143 L CA 1.292 56.176 54.840 0.073 0.000 0.747 143 L CB -0.649 41.437 42.059 0.046 0.000 0.896 143 L HN 0.306 nan 8.230 nan 0.000 0.432 144 L N -0.850 120.379 121.223 0.010 0.000 2.027 144 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 144 L C 2.285 179.217 176.870 0.104 0.000 1.074 144 L CA 1.703 56.521 54.840 -0.037 0.000 0.745 144 L CB -0.563 41.310 42.059 -0.309 0.000 0.898 144 L HN 0.272 nan 8.230 nan 0.000 0.433 145 L N -0.778 120.539 121.223 0.156 0.000 2.013 145 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 145 L C 2.782 179.674 176.870 0.038 0.000 1.073 145 L CA 1.659 56.528 54.840 0.048 0.000 0.753 145 L CB -0.454 41.545 42.059 -0.099 0.000 0.890 145 L HN 0.257 nan 8.230 nan 0.000 0.432 146 R N -0.579 119.950 120.500 0.047 0.000 2.073 146 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 146 R C 2.433 178.749 176.300 0.026 0.000 1.120 146 R CA 1.169 57.290 56.100 0.035 0.000 0.967 146 R CB -0.457 29.868 30.300 0.042 0.000 0.862 146 R HN 0.351 nan 8.270 nan 0.000 0.436 147 A N 1.310 124.144 122.820 0.023 0.000 1.877 147 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 147 A C 2.167 179.762 177.584 0.018 0.000 1.186 147 A CA 1.179 53.222 52.037 0.010 0.000 0.620 147 A CB -0.586 18.409 19.000 -0.009 0.000 0.822 147 A HN 0.169 nan 8.150 nan 0.000 0.443 148 L N -1.209 120.035 121.223 0.037 0.000 2.046 148 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 148 L C 2.798 179.692 176.870 0.040 0.000 1.077 148 L CA 1.768 56.637 54.840 0.049 0.000 0.747 148 L CB -0.472 41.647 42.059 0.101 0.000 0.896 148 L HN 0.468 nan 8.230 nan 0.000 0.432 149 R N 0.065 120.585 120.500 0.034 0.000 2.096 149 R HA -0.196 4.143 4.340 -0.000 0.000 0.235 149 R C 2.324 178.634 176.300 0.016 0.000 1.127 149 R CA 1.455 57.568 56.100 0.021 0.000 0.968 149 R CB -0.094 30.213 30.300 0.011 0.000 0.861 149 R HN 0.423 nan 8.270 nan 0.000 0.440 150 Q N -0.631 119.178 119.800 0.015 0.000 2.096 150 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 150 Q C 1.637 177.644 176.000 0.011 0.000 0.982 150 Q CA 1.626 57.436 55.803 0.011 0.000 0.850 150 Q CB -0.037 28.706 28.738 0.008 0.000 0.901 150 Q HN 0.430 nan 8.270 nan 0.000 0.422 151 A N -0.158 122.670 122.820 0.014 0.000 2.302 151 A HA 0.341 4.661 4.320 -0.000 0.000 0.219 151 A C 1.159 178.753 177.584 0.017 0.000 1.243 151 A CA 0.596 52.642 52.037 0.014 0.000 0.856 151 A CB -0.238 18.771 19.000 0.015 0.000 0.893 151 A HN 0.430 nan 8.150 nan 0.000 0.491 152 G N -0.788 108.022 108.800 0.017 0.000 2.225 152 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.264 152 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.264 152 G C -0.174 174.739 174.900 0.022 0.000 1.060 152 G CA 0.540 45.650 45.100 0.017 0.000 0.833 152 G HN 0.513 nan 8.290 nan 0.000 0.498 153 L N -1.515 119.726 121.223 0.031 0.000 2.333 153 L HA 0.768 5.108 4.340 -0.000 0.000 0.263 153 L C 0.419 177.327 176.870 0.064 0.000 1.014 153 L CA -1.188 53.678 54.840 0.044 0.000 0.820 153 L CB 2.071 44.157 42.059 0.045 0.000 1.352 153 L HN 0.049 nan 8.230 nan 0.000 0.421 154 K N -0.198 120.253 120.400 0.085 0.000 2.346 154 K HA 0.430 4.749 4.320 -0.000 0.000 0.238 154 K C 0.149 176.902 176.600 0.256 0.000 1.039 154 K CA -0.909 55.454 56.287 0.126 0.000 0.861 154 K CB 1.492 34.036 32.500 0.074 0.000 1.278 154 K HN 0.219 nan 8.250 nan 0.000 0.460 155 F N 1.381 121.336 119.950 0.009 0.000 2.333 155 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 155 F C 2.247 178.058 175.800 0.018 0.000 1.083 155 F CA 1.384 59.394 58.000 0.017 0.000 1.395 155 F CB -0.852 38.182 39.000 0.057 0.000 1.056 155 F HN 0.598 nan 8.300 nan 0.000 0.529 156 T N -4.134 110.539 114.554 0.199 0.000 3.160 156 T HA -0.045 4.305 4.350 -0.000 0.000 0.257 156 T C 1.197 175.932 174.700 0.058 0.000 1.147 156 T CA 0.793 62.956 62.100 0.106 0.000 1.064 156 T CB -0.123 68.793 68.868 0.080 0.000 0.949 156 T HN 0.120 nan 8.240 nan 0.000 0.526 157 D N 1.088 121.525 120.400 0.061 0.000 2.360 157 D HA 0.297 4.936 4.640 -0.000 0.000 0.210 157 D C 0.995 177.292 176.300 -0.004 0.000 1.047 157 D CA 0.123 54.138 54.000 0.025 0.000 0.854 157 D CB 0.627 41.447 40.800 0.033 0.000 0.936 157 D HN 0.636 nan 8.370 nan 0.000 0.514 158 I N -2.097 118.462 120.570 -0.018 0.000 3.516 158 I HA 0.495 4.665 4.170 -0.000 0.000 0.297 158 I C -0.714 175.353 176.117 -0.082 0.000 1.139 158 I CA -1.146 60.119 61.300 -0.059 0.000 1.020 158 I CB 1.710 39.657 38.000 -0.089 0.000 1.341 158 I HN -0.444 nan 8.210 nan 0.000 0.490 159 Q N 2.195 121.936 119.800 -0.098 0.000 2.506 159 Q HA 0.553 4.893 4.340 -0.000 0.000 0.242 159 Q C -2.682 173.194 176.000 -0.207 0.000 1.060 159 Q CA -2.080 53.652 55.803 -0.120 0.000 0.826 159 Q CB 1.007 29.697 28.738 -0.080 0.000 1.169 159 Q HN 0.346 nan 8.270 nan 0.000 0.521 160 P HA 0.157 nan 4.420 nan 0.000 0.271 160 P C -1.024 175.840 177.300 -0.726 0.000 1.220 160 P CA -0.090 62.684 63.100 -0.543 0.000 0.768 160 P CB 1.115 32.352 31.700 -0.770 0.000 0.848 161 T N 3.504 117.617 114.554 -0.735 0.000 2.991 161 T HA 0.294 4.644 4.350 -0.000 0.000 0.347 161 T C -0.731 173.557 174.700 -0.687 0.000 1.122 161 T CA -0.290 61.478 62.100 -0.552 0.000 1.062 161 T CB -0.352 68.346 68.868 -0.283 0.000 1.043 161 T HN 0.116 nan 8.240 nan 0.000 0.491 162 Y N 3.799 123.849 120.300 -0.417 0.000 2.539 162 Y HA 0.546 5.096 4.550 -0.000 0.000 0.352 162 Y C 0.321 176.060 175.900 -0.268 0.000 1.004 162 Y CA -0.927 56.893 58.100 -0.466 0.000 1.278 162 Y CB 0.112 38.395 38.460 -0.296 0.000 1.136 162 Y HN 0.421 nan 8.280 nan 0.000 0.528 163 L N 2.499 123.651 121.223 -0.119 0.000 2.466 163 L HA 0.473 4.812 4.340 -0.000 0.000 0.258 163 L C 0.033 176.894 176.870 -0.016 0.000 0.973 163 L CA -1.152 53.644 54.840 -0.072 0.000 0.826 163 L CB 2.700 44.676 42.059 -0.139 0.000 1.372 163 L HN 0.522 nan 8.230 nan 0.000 0.409 164 T N -2.097 112.456 114.554 -0.001 0.000 2.788 164 T HA 0.269 4.619 4.350 -0.000 0.000 0.287 164 T C -2.053 172.617 174.700 -0.051 0.000 1.007 164 T CA -1.421 60.699 62.100 0.033 0.000 1.005 164 T CB 1.151 70.052 68.868 0.056 0.000 1.012 164 T HN 0.322 nan 8.240 nan 0.000 0.530 165 P HA -0.028 nan 4.420 nan 0.000 0.215 165 P C 1.698 178.862 177.300 -0.228 0.000 1.153 165 P CA 1.538 64.463 63.100 -0.292 0.000 0.853 165 P CB -0.347 30.735 31.700 -1.030 0.000 0.788 166 A N -0.056 122.696 122.820 -0.114 0.000 1.902 166 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 166 A C 1.991 179.491 177.584 -0.140 0.000 1.181 166 A CA 2.091 54.088 52.037 -0.067 0.000 0.623 166 A CB -1.404 17.602 19.000 0.010 0.000 0.818 166 A HN 0.100 nan 8.150 nan 0.000 0.443 167 D N -0.021 120.298 120.400 -0.135 0.000 2.144 167 D HA -0.006 4.634 4.640 -0.000 0.000 0.200 167 D C 2.202 178.347 176.300 -0.259 0.000 0.978 167 D CA 1.412 55.321 54.000 -0.152 0.000 0.833 167 D CB -0.386 40.352 40.800 -0.103 0.000 0.961 167 D HN 0.431 nan 8.370 nan 0.000 0.470 168 A N 1.008 123.603 122.820 -0.375 0.000 1.898 168 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 168 A C 2.180 179.152 177.584 -1.020 0.000 1.181 168 A CA 1.374 53.020 52.037 -0.651 0.000 0.620 168 A CB -0.467 18.124 19.000 -0.682 0.000 0.819 168 A HN 0.115 nan 8.150 nan 0.000 0.442 169 R N -0.218 119.624 120.500 -1.098 0.000 2.091 169 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 169 R C 2.259 178.321 176.300 -0.396 0.000 1.136 169 R CA 1.640 57.172 56.100 -0.946 0.000 0.959 169 R CB -0.427 29.616 30.300 -0.429 0.000 0.856 169 R HN 0.431 nan 8.270 nan 0.000 0.437 170 A N 0.683 123.333 122.820 -0.284 0.000 1.877 170 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 170 A C 2.396 179.888 177.584 -0.152 0.000 1.186 170 A CA 1.678 53.615 52.037 -0.166 0.000 0.620 170 A CB -0.891 18.034 19.000 -0.125 0.000 0.822 170 A HN 0.555 nan 8.150 nan 0.000 0.443 171 A N -1.255 121.457 122.820 -0.181 0.000 1.908 171 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 171 A C 2.050 179.597 177.584 -0.060 0.000 1.181 171 A CA 1.759 53.721 52.037 -0.126 0.000 0.627 171 A CB -0.720 18.192 19.000 -0.147 0.000 0.818 171 A HN 0.651 nan 8.150 nan 0.000 0.445 172 F N 0.543 120.321 119.950 -0.286 0.000 2.102 172 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 172 F C 2.442 178.172 175.800 -0.118 0.000 1.105 172 F CA 2.026 59.909 58.000 -0.196 0.000 1.239 172 F CB -0.649 38.198 39.000 -0.255 0.000 0.991 172 F HN 0.415 nan 8.300 nan 0.000 0.474 173 Q N -0.088 119.603 119.800 -0.182 0.000 2.170 173 Q HA -0.240 4.100 4.340 -0.000 0.000 0.203 173 Q C 1.708 177.603 176.000 -0.174 0.000 0.976 173 Q CA 1.805 57.479 55.803 -0.216 0.000 0.858 173 Q CB -0.169 28.498 28.738 -0.119 0.000 0.907 173 Q HN 0.581 nan 8.270 nan 0.000 0.433 174 Q N -1.241 118.482 119.800 -0.128 0.000 2.365 174 Q HA 0.137 4.477 4.340 -0.000 0.000 0.203 174 Q C 0.592 176.539 176.000 -0.088 0.000 0.929 174 Q CA 0.336 56.082 55.803 -0.096 0.000 0.948 174 Q CB 0.670 29.363 28.738 -0.076 0.000 1.043 174 Q HN 0.583 nan 8.270 nan 0.000 0.505 175 G N 1.519 110.252 108.800 -0.110 0.000 2.198 175 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.260 175 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.260 175 G C 0.525 175.404 174.900 -0.035 0.000 1.025 175 G CA 0.483 45.533 45.100 -0.082 0.000 0.769 175 G HN 0.311 nan 8.290 nan 0.000 0.507 176 N N -0.869 117.813 118.700 -0.029 0.000 2.446 176 N HA 0.165 4.905 4.740 -0.000 0.000 0.179 176 N C 1.132 176.642 175.510 -0.001 0.000 1.054 176 N CA 1.382 54.419 53.050 -0.021 0.000 0.905 176 N CB 0.423 38.885 38.487 -0.041 0.000 0.973 176 N HN 1.007 nan 8.380 nan 0.000 0.448 177 V N -2.835 117.103 119.914 0.040 0.000 3.074 177 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 177 V C 0.149 176.332 176.094 0.147 0.000 1.117 177 V CA -0.808 61.534 62.300 0.069 0.000 1.014 177 V CB 2.309 34.156 31.823 0.039 0.000 1.057 177 V HN -0.233 nan 8.190 nan 0.000 0.438 178 D N 1.091 121.559 120.400 0.114 0.000 2.346 178 D HA 0.468 5.108 4.640 -0.000 0.000 0.206 178 D C 0.596 177.010 176.300 0.191 0.000 1.001 178 D CA 1.457 55.520 54.000 0.105 0.000 0.871 178 D CB 1.301 42.058 40.800 -0.072 0.000 0.943 178 D HN 0.972 nan 8.370 nan 0.000 0.518 179 A N 0.137 123.030 122.820 0.121 0.000 2.594 179 A HA 0.511 4.831 4.320 -0.000 0.000 0.295 179 A C -2.182 175.318 177.584 -0.139 0.000 1.071 179 A CA -0.654 51.373 52.037 -0.016 0.000 0.685 179 A CB 1.873 20.860 19.000 -0.022 0.000 1.285 179 A HN 0.060 nan 8.150 nan 0.000 0.405 180 W N 1.689 122.620 121.300 -0.615 0.000 2.647 180 W HA 0.677 5.337 4.660 -0.000 0.000 0.328 180 W C -0.637 175.675 176.519 -0.344 0.000 1.018 180 W CA -0.937 56.075 57.345 -0.556 0.000 1.245 180 W CB 1.406 30.297 29.460 -0.948 0.000 1.356 180 W HN 1.116 nan 8.180 nan 0.000 0.443 181 A N 6.690 129.472 122.820 -0.064 0.000 2.260 181 A HA 0.767 5.087 4.320 -0.000 0.000 0.308 181 A C -1.433 175.951 177.584 -0.333 0.000 1.254 181 A CA -0.256 51.667 52.037 -0.190 0.000 0.874 181 A CB 0.540 19.499 19.000 -0.068 0.000 1.153 181 A HN 0.664 nan 8.150 nan 0.000 0.527 182 I N 1.276 121.538 120.570 -0.513 0.000 2.984 182 I HA 0.715 4.885 4.170 -0.000 0.000 0.303 182 I C -1.422 174.544 176.117 -0.252 0.000 1.381 182 I CA -0.815 60.080 61.300 -0.675 0.000 0.988 182 I CB 1.634 38.624 38.000 -1.682 0.000 1.307 182 I HN 0.854 nan 8.210 nan 0.000 0.460 183 W N 3.040 124.313 121.300 -0.045 0.000 2.485 183 W HA 0.718 5.378 4.660 -0.000 0.000 0.364 183 W C -0.568 176.087 176.519 0.227 0.000 1.171 183 W CA -0.654 56.745 57.345 0.089 0.000 1.304 183 W CB -0.059 29.484 29.460 0.138 0.000 1.335 183 W HN 0.347 nan 8.180 nan 0.000 0.643 184 D N 1.928 122.634 120.400 0.510 0.000 2.341 184 D HA 0.127 4.766 4.640 -0.000 0.000 0.245 184 D C -1.124 175.487 176.300 0.519 0.000 1.106 184 D CA -1.807 52.479 54.000 0.478 0.000 0.905 184 D CB 1.491 42.572 40.800 0.469 0.000 1.202 184 D HN 0.242 nan 8.370 nan 0.000 0.426 185 P HA 0.011 nan 4.420 nan 0.000 0.261 185 P C 0.820 178.115 177.300 -0.008 0.000 1.268 185 P CA 0.248 63.422 63.100 0.124 0.000 0.833 185 P CB 0.186 31.804 31.700 -0.137 0.000 1.231 186 Y N -0.609 119.703 120.300 0.020 0.000 2.165 186 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 186 Y C 2.810 178.696 175.900 -0.023 0.000 1.155 186 Y CA 1.462 59.536 58.100 -0.044 0.000 1.164 186 Y CB -1.246 37.055 38.460 -0.265 0.000 0.978 186 Y HN -0.042 nan 8.280 nan 0.000 0.513 187 Y N 0.600 120.886 120.300 -0.023 0.000 2.097 187 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 187 Y C 2.408 178.348 175.900 0.067 0.000 1.152 187 Y CA 1.568 59.629 58.100 -0.066 0.000 1.136 187 Y CB -1.022 37.389 38.460 -0.081 0.000 0.975 187 Y HN -0.023 nan 8.280 nan 0.000 0.498 188 S N 0.685 116.271 115.700 -0.191 0.000 2.383 188 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 188 S C 2.309 176.879 174.600 -0.050 0.000 1.026 188 S CA 1.028 59.084 58.200 -0.240 0.000 0.981 188 S CB -0.823 62.327 63.200 -0.084 0.000 0.818 188 S HN 0.675 nan 8.310 nan 0.000 0.472 189 A N 1.583 124.422 122.820 0.032 0.000 1.902 189 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 189 A C 2.347 180.005 177.584 0.124 0.000 1.181 189 A CA 1.699 53.780 52.037 0.072 0.000 0.623 189 A CB -1.048 18.008 19.000 0.094 0.000 0.818 189 A HN 0.512 nan 8.150 nan 0.000 0.443 190 A N -0.613 122.325 122.820 0.197 0.000 1.898 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 190 A C 2.118 179.823 177.584 0.202 0.000 1.181 190 A CA 1.647 53.844 52.037 0.266 0.000 0.620 190 A CB -0.628 18.618 19.000 0.409 0.000 0.819 190 A HN 0.634 nan 8.150 nan 0.000 0.442 191 L N -0.138 121.181 121.223 0.160 0.000 2.042 191 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 191 L C 2.191 179.110 176.870 0.081 0.000 1.076 191 L CA 1.765 56.680 54.840 0.126 0.000 0.749 191 L CB -0.392 41.690 42.059 0.039 0.000 0.893 191 L HN 0.410 nan 8.230 nan 0.000 0.432 192 L N -1.458 119.796 121.223 0.052 0.000 2.313 192 L HA -0.117 4.222 4.340 -0.000 0.000 0.214 192 L C 2.326 179.223 176.870 0.045 0.000 1.119 192 L CA 0.595 55.457 54.840 0.037 0.000 0.809 192 L CB -0.388 41.681 42.059 0.016 0.000 0.933 192 L HN 0.373 nan 8.230 nan 0.000 0.449 193 Q N 0.006 119.844 119.800 0.064 0.000 2.435 193 Q HA 0.135 4.475 4.340 -0.000 0.000 0.207 193 Q C 0.847 176.878 176.000 0.051 0.000 0.956 193 Q CA 0.476 56.313 55.803 0.057 0.000 0.917 193 Q CB 0.317 29.097 28.738 0.070 0.000 0.997 193 Q HN 0.498 nan 8.270 nan 0.000 0.497 194 G N -1.692 107.146 108.800 0.063 0.000 2.746 194 G HA2 0.017 3.976 3.960 -0.000 0.000 0.685 194 G HA3 0.017 3.976 3.960 -0.000 0.000 0.685 194 G C 0.439 175.370 174.900 0.052 0.000 1.350 194 G CA -0.528 44.604 45.100 0.054 0.000 0.837 194 G HN 0.639 nan 8.290 nan 0.000 0.564 195 G N -2.742 106.084 108.800 0.043 0.000 2.199 195 G HA2 0.203 4.163 3.960 -0.000 0.000 0.254 195 G HA3 0.203 4.163 3.960 -0.000 0.000 0.254 195 G C 1.193 176.121 174.900 0.046 0.000 0.982 195 G CA 1.667 46.780 45.100 0.023 0.000 0.632 195 G HN 2.567 nan 8.290 nan 0.000 0.529 196 V N -2.217 117.759 119.914 0.104 0.000 3.019 196 V HA 0.985 5.105 4.120 -0.000 0.000 0.317 196 V C -0.222 175.965 176.094 0.155 0.000 1.094 196 V CA -0.606 61.799 62.300 0.174 0.000 1.000 196 V CB 1.903 33.914 31.823 0.314 0.000 1.060 196 V HN 0.961 nan 8.190 nan 0.000 0.443 197 R N 1.630 122.223 120.500 0.155 0.000 2.604 197 R HA 0.704 5.044 4.340 -0.000 0.000 0.281 197 R C -1.927 174.414 176.300 0.069 0.000 1.020 197 R CA -0.677 55.486 56.100 0.104 0.000 0.899 197 R CB 2.381 32.725 30.300 0.074 0.000 1.205 197 R HN 0.694 nan 8.270 nan 0.000 0.450 198 V N 6.057 125.989 119.914 0.030 0.000 2.421 198 V HA 0.008 4.128 4.120 -0.000 0.000 0.271 198 V C 1.250 177.315 176.094 -0.049 0.000 1.031 198 V CA 0.025 62.284 62.300 -0.068 0.000 1.032 198 V CB 0.843 32.593 31.823 -0.122 0.000 1.009 198 V HN 0.772 nan 8.190 nan 0.000 0.477 199 L N 4.634 125.823 121.223 -0.058 0.000 2.131 199 L HA 0.222 4.562 4.340 -0.000 0.000 0.206 199 L C 0.872 177.708 176.870 -0.055 0.000 1.087 199 L CA 1.618 56.433 54.840 -0.042 0.000 0.767 199 L CB 0.018 42.055 42.059 -0.037 0.000 0.917 199 L HN 0.638 nan 8.230 nan 0.000 0.441 200 K N -0.374 119.973 120.400 -0.090 0.000 2.561 200 K HA 0.343 4.663 4.320 -0.000 0.000 0.254 200 K C -1.548 174.975 176.600 -0.127 0.000 0.942 200 K CA -0.315 55.921 56.287 -0.085 0.000 0.818 200 K CB 1.093 33.553 32.500 -0.067 0.000 1.306 200 K HN 0.152 nan 8.250 nan 0.000 0.435 201 D N 1.157 121.489 120.400 -0.112 0.000 2.650 201 D HA 0.387 5.027 4.640 -0.000 0.000 0.255 201 D C 0.716 176.969 176.300 -0.079 0.000 1.135 201 D CA -0.563 53.357 54.000 -0.133 0.000 1.099 201 D CB 0.522 41.230 40.800 -0.155 0.000 1.273 201 D HN 0.468 nan 8.370 nan 0.000 0.628 202 G N -1.548 107.213 108.800 -0.066 0.000 3.088 202 G HA2 0.001 3.960 3.960 -0.000 0.000 0.212 202 G HA3 0.001 3.960 3.960 -0.000 0.000 0.212 202 G C 0.965 175.850 174.900 -0.025 0.000 1.173 202 G CA 0.398 45.477 45.100 -0.035 0.000 0.779 202 G HN 0.476 nan 8.290 nan 0.000 0.540 203 T N 1.344 115.881 114.554 -0.029 0.000 2.684 203 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 203 T C 1.821 176.513 174.700 -0.013 0.000 1.036 203 T CA 1.857 63.945 62.100 -0.019 0.000 1.148 203 T CB -0.161 68.696 68.868 -0.018 0.000 0.863 203 T HN 0.658 nan 8.240 nan 0.000 0.436 204 D N 0.301 120.694 120.400 -0.012 0.000 2.388 204 D HA 0.105 4.745 4.640 -0.000 0.000 0.221 204 D C 1.010 177.307 176.300 -0.004 0.000 1.133 204 D CA -0.014 53.982 54.000 -0.007 0.000 0.831 204 D CB -0.649 40.148 40.800 -0.006 0.000 0.962 204 D HN 0.330 nan 8.370 nan 0.000 0.502 205 L N -0.520 120.700 121.223 -0.005 0.000 2.653 205 L HA 0.200 4.540 4.340 -0.000 0.000 0.231 205 L C 0.271 177.143 176.870 0.004 0.000 1.153 205 L CA -0.495 54.346 54.840 0.001 0.000 0.933 205 L CB -0.685 41.375 42.059 0.003 0.000 1.175 205 L HN -0.024 nan 8.230 nan 0.000 0.473 206 N N 2.395 121.094 118.700 -0.001 0.000 2.669 206 N HA -0.217 4.523 4.740 -0.000 0.000 0.266 206 N C 0.056 175.565 175.510 -0.002 0.000 1.024 206 N CA 0.637 53.685 53.050 -0.002 0.000 0.766 206 N CB -0.434 38.053 38.487 0.001 0.000 0.898 206 N HN 0.466 nan 8.380 nan 0.000 0.548 207 Q N -0.488 119.307 119.800 -0.008 0.000 2.443 207 Q HA 0.161 4.501 4.340 -0.000 0.000 0.232 207 Q C 1.227 177.210 176.000 -0.029 0.000 1.026 207 Q CA 0.404 56.199 55.803 -0.013 0.000 0.924 207 Q CB 0.494 29.221 28.738 -0.017 0.000 1.256 207 Q HN 0.387 nan 8.270 nan 0.000 0.519 208 T N -0.588 113.943 114.554 -0.038 0.000 2.983 208 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 208 T C 0.454 175.051 174.700 -0.171 0.000 1.037 208 T CA 0.552 62.617 62.100 -0.059 0.000 1.142 208 T CB 0.205 69.076 68.868 0.005 0.000 0.876 208 T HN 0.884 nan 8.240 nan 0.000 0.455 209 G N 0.436 109.101 108.800 -0.225 0.000 2.371 209 G HA2 0.180 4.139 3.960 -0.000 0.000 0.663 209 G HA3 0.180 4.139 3.960 -0.000 0.000 0.663 209 G C -0.925 173.667 174.900 -0.514 0.000 1.311 209 G CA -0.684 44.215 45.100 -0.336 0.000 0.985 209 G HN 0.262 nan 8.290 nan 0.000 0.566 210 S N -0.829 114.588 115.700 -0.473 0.000 2.681 210 S HA 0.919 5.389 4.470 -0.000 0.000 0.299 210 S C -0.966 173.302 174.600 -0.555 0.000 1.113 210 S CA -0.385 57.565 58.200 -0.416 0.000 1.013 210 S CB 1.286 64.359 63.200 -0.212 0.000 1.076 210 S HN 0.554 nan 8.310 nan 0.000 0.534 211 F N 0.335 120.241 119.950 -0.074 0.000 2.593 211 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 211 F C -0.892 174.770 175.800 -0.231 0.000 1.060 211 F CA -0.856 57.151 58.000 0.013 0.000 0.940 211 F CB 1.117 40.241 39.000 0.207 0.000 1.268 211 F HN 0.432 nan 8.300 nan 0.000 0.475 212 Y N 1.915 122.443 120.300 0.380 0.000 2.352 212 Y HA 0.689 5.239 4.550 -0.000 0.000 0.339 212 Y C -0.771 175.237 175.900 0.179 0.000 0.992 212 Y CA -0.786 57.455 58.100 0.234 0.000 1.100 212 Y CB 1.460 40.060 38.460 0.234 0.000 1.192 212 Y HN 0.259 nan 8.280 nan 0.000 0.458 213 L N 2.705 124.023 121.223 0.159 0.000 2.341 213 L HA 0.977 5.317 4.340 -0.000 0.000 0.267 213 L C -0.441 176.408 176.870 -0.034 0.000 1.009 213 L CA -0.638 54.199 54.840 -0.004 0.000 0.819 213 L CB 2.140 44.104 42.059 -0.158 0.000 1.323 213 L HN 0.737 nan 8.230 nan 0.000 0.425 214 A N 0.764 123.527 122.820 -0.095 0.000 2.593 214 A HA 0.930 5.250 4.320 -0.000 0.000 0.290 214 A C -1.055 176.452 177.584 -0.129 0.000 1.126 214 A CA -0.374 51.589 52.037 -0.122 0.000 0.695 214 A CB 1.242 20.174 19.000 -0.114 0.000 1.290 214 A HN 0.796 nan 8.150 nan 0.000 0.414 215 A N 0.182 122.934 122.820 -0.113 0.000 2.462 215 A HA 0.442 4.762 4.320 -0.000 0.000 0.243 215 A C 1.294 178.847 177.584 -0.052 0.000 1.076 215 A CA 0.287 52.279 52.037 -0.075 0.000 0.773 215 A CB -0.009 18.959 19.000 -0.054 0.000 1.010 215 A HN 0.990 nan 8.150 nan 0.000 0.493 216 R N 1.676 122.150 120.500 -0.043 0.000 2.091 216 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 216 R C -1.030 175.263 176.300 -0.013 0.000 1.136 216 R CA 2.098 58.182 56.100 -0.028 0.000 0.959 216 R CB -1.001 29.309 30.300 0.017 0.000 0.856 216 R HN 0.580 nan 8.270 nan 0.000 0.437 217 P HA -0.129 nan 4.420 nan 0.000 0.219 217 P C 0.538 177.847 177.300 0.015 0.000 1.150 217 P CA 1.009 64.120 63.100 0.018 0.000 0.814 217 P CB -0.171 31.544 31.700 0.024 0.000 0.787 218 Y N 0.560 120.799 120.300 -0.102 0.000 2.263 218 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 218 Y C 2.353 178.147 175.900 -0.177 0.000 1.130 218 Y CA 1.520 59.550 58.100 -0.116 0.000 1.179 218 Y CB -0.753 37.640 38.460 -0.113 0.000 0.998 218 Y HN -0.134 nan 8.280 nan 0.000 0.532 219 A N 0.136 122.871 122.820 -0.142 0.000 1.898 219 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 219 A C 2.049 179.445 177.584 -0.312 0.000 1.181 219 A CA 1.829 53.543 52.037 -0.538 0.000 0.620 219 A CB -0.655 17.719 19.000 -1.042 0.000 0.819 219 A HN 0.597 nan 8.150 nan 0.000 0.442 220 E N -0.568 119.588 120.200 -0.074 0.000 2.077 220 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 220 E C 2.085 178.711 176.600 0.045 0.000 0.989 220 E CA 1.537 58.009 56.400 0.119 0.000 0.800 220 E CB -0.114 29.643 29.700 0.094 0.000 0.746 220 E HN 0.656 nan 8.360 nan 0.000 0.452 221 K N 0.362 120.723 120.400 -0.065 0.000 2.155 221 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 221 K C 0.612 177.119 176.600 -0.156 0.000 1.052 221 K CA 0.878 57.098 56.287 -0.111 0.000 0.948 221 K CB 0.367 32.765 32.500 -0.169 0.000 0.728 221 K HN -0.016 nan 8.250 nan 0.000 0.448 222 N N 0.101 118.666 118.700 -0.225 0.000 2.541 222 N HA 0.076 4.816 4.740 -0.000 0.000 0.297 222 N C 0.507 176.003 175.510 -0.024 0.000 1.503 222 N CA 0.111 53.035 53.050 -0.208 0.000 0.919 222 N CB 1.474 39.666 38.487 -0.491 0.000 1.305 222 N HN 0.240 nan 8.380 nan 0.000 0.501 223 G N 1.280 110.140 108.800 0.100 0.000 2.459 223 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 223 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 223 G C 1.537 176.607 174.900 0.283 0.000 1.183 223 G CA 1.177 46.482 45.100 0.342 0.000 0.776 223 G HN 0.394 nan 8.290 nan 0.000 0.552 224 A N 0.273 123.201 122.820 0.181 0.000 1.908 224 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 224 A C 2.208 179.874 177.584 0.136 0.000 1.181 224 A CA 1.755 53.879 52.037 0.145 0.000 0.627 224 A CB -0.607 18.462 19.000 0.115 0.000 0.818 224 A HN 0.436 nan 8.150 nan 0.000 0.445 225 F N 0.809 120.736 119.950 -0.039 0.000 2.095 225 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 225 F C 1.967 177.666 175.800 -0.167 0.000 1.104 225 F CA 1.592 59.506 58.000 -0.143 0.000 1.232 225 F CB -0.150 38.706 39.000 -0.240 0.000 0.987 225 F HN 0.148 nan 8.300 nan 0.000 0.475 226 I N 0.540 121.004 120.570 -0.177 0.000 2.286 226 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 226 I C 2.306 178.303 176.117 -0.200 0.000 1.115 226 I CA 1.401 62.536 61.300 -0.274 0.000 1.392 226 I CB -1.501 36.379 38.000 -0.200 0.000 1.065 226 I HN 0.371 nan 8.210 nan 0.000 0.418 227 Q N 0.157 119.949 119.800 -0.013 0.000 2.124 227 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 227 Q C 2.278 178.228 176.000 -0.084 0.000 0.977 227 Q CA 1.592 57.409 55.803 0.023 0.000 0.850 227 Q CB -0.377 28.423 28.738 0.104 0.000 0.901 227 Q HN 0.602 nan 8.270 nan 0.000 0.429 228 G N 0.060 108.794 108.800 -0.110 0.000 2.403 228 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 228 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 228 G C 1.508 176.287 174.900 -0.202 0.000 1.154 228 G CA 0.465 45.527 45.100 -0.062 0.000 0.784 228 G HN 0.167 nan 8.290 nan 0.000 0.538 229 V N 1.093 120.707 119.914 -0.499 0.000 2.295 229 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 229 V C 2.920 178.487 176.094 -0.878 0.000 1.049 229 V CA 1.488 63.334 62.300 -0.756 0.000 1.024 229 V CB -0.455 30.770 31.823 -0.997 0.000 0.648 229 V HN 0.339 nan 8.190 nan 0.000 0.447 230 L N 0.081 120.941 121.223 -0.606 0.000 2.083 230 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 230 L C 2.712 179.415 176.870 -0.278 0.000 1.083 230 L CA 1.553 56.114 54.840 -0.466 0.000 0.752 230 L CB -0.846 41.053 42.059 -0.267 0.000 0.899 230 L HN 0.371 nan 8.230 nan 0.000 0.433 231 A N -0.370 122.330 122.820 -0.201 0.000 1.933 231 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 231 A C 2.366 179.898 177.584 -0.087 0.000 1.175 231 A CA 2.224 54.201 52.037 -0.099 0.000 0.628 231 A CB -0.828 18.133 19.000 -0.065 0.000 0.814 231 A HN 0.383 nan 8.150 nan 0.000 0.444 232 T N -0.155 114.304 114.554 -0.158 0.000 2.746 232 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 232 T C 1.485 176.203 174.700 0.030 0.000 1.039 232 T CA 1.588 63.632 62.100 -0.093 0.000 1.142 232 T CB -0.429 68.363 68.868 -0.125 0.000 0.866 232 T HN 0.409 nan 8.240 nan 0.000 0.444 233 F N 1.431 121.380 119.950 -0.001 0.000 2.171 233 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 233 F C 2.867 178.680 175.800 0.022 0.000 1.090 233 F CA 0.369 58.385 58.000 0.027 0.000 1.293 233 F CB -1.366 37.629 39.000 -0.009 0.000 1.013 233 F HN 0.133 nan 8.300 nan 0.000 0.486 234 S N -0.360 115.442 115.700 0.169 0.000 2.368 234 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 234 S C 1.971 176.614 174.600 0.073 0.000 1.029 234 S CA 1.334 59.597 58.200 0.106 0.000 0.988 234 S CB -0.249 62.984 63.200 0.056 0.000 0.838 234 S HN 0.462 nan 8.310 nan 0.000 0.462 235 E N 0.757 120.987 120.200 0.049 0.000 2.077 235 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 235 E C 2.364 178.975 176.600 0.018 0.000 0.989 235 E CA 1.100 57.513 56.400 0.021 0.000 0.800 235 E CB -0.300 29.401 29.700 0.002 0.000 0.746 235 E HN 0.634 nan 8.360 nan 0.000 0.452 236 A N 1.552 124.408 122.820 0.060 0.000 1.930 236 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 236 A C 2.019 179.629 177.584 0.043 0.000 1.175 236 A CA 1.534 53.597 52.037 0.043 0.000 0.627 236 A CB -0.363 18.720 19.000 0.138 0.000 0.815 236 A HN 0.180 nan 8.150 nan 0.000 0.443 237 D N 0.266 120.716 120.400 0.084 0.000 2.144 237 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 237 D C 2.037 178.363 176.300 0.043 0.000 0.984 237 D CA 1.334 55.379 54.000 0.076 0.000 0.834 237 D CB -0.119 40.741 40.800 0.100 0.000 0.955 237 D HN 0.338 nan 8.370 nan 0.000 0.465 238 A N 0.583 123.419 122.820 0.028 0.000 2.070 238 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 238 A C 2.499 180.079 177.584 -0.007 0.000 1.159 238 A CA 0.535 52.578 52.037 0.010 0.000 0.656 238 A CB -0.628 18.375 19.000 0.005 0.000 0.800 238 A HN 0.345 nan 8.150 nan 0.000 0.453 239 L N 0.103 121.310 121.223 -0.027 0.000 2.187 239 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 239 L C 2.876 179.742 176.870 -0.007 0.000 1.100 239 L CA 1.678 56.489 54.840 -0.048 0.000 0.765 239 L CB -1.029 40.948 42.059 -0.136 0.000 0.904 239 L HN 0.656 nan 8.230 nan 0.000 0.437 240 T N -2.848 111.715 114.554 0.015 0.000 2.929 240 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 240 T C 1.882 176.594 174.700 0.019 0.000 1.085 240 T CA 0.812 62.930 62.100 0.030 0.000 1.125 240 T CB -0.110 68.788 68.868 0.049 0.000 0.874 240 T HN 0.384 nan 8.240 nan 0.000 0.494 241 R N 1.012 121.519 120.500 0.011 0.000 2.123 241 R HA 0.156 4.496 4.340 -0.000 0.000 0.209 241 R C 3.027 179.328 176.300 0.002 0.000 1.078 241 R CA 1.150 57.253 56.100 0.006 0.000 1.028 241 R CB -0.262 30.041 30.300 0.005 0.000 0.939 241 R HN 0.597 nan 8.270 nan 0.000 0.463 242 S N 0.618 116.316 115.700 -0.003 0.000 2.461 242 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 242 S C 1.031 175.630 174.600 -0.002 0.000 1.005 242 S CA 0.494 58.691 58.200 -0.005 0.000 0.942 242 S CB 0.287 63.479 63.200 -0.013 0.000 0.776 242 S HN 0.104 nan 8.310 nan 0.000 0.514 243 Q N 0.582 120.382 119.800 0.001 0.000 2.719 243 Q HA 0.366 4.706 4.340 -0.000 0.000 0.376 243 Q C 0.549 176.562 176.000 0.021 0.000 0.856 243 Q CA -0.129 55.681 55.803 0.013 0.000 1.038 243 Q CB 0.816 29.565 28.738 0.019 0.000 1.418 243 Q HN 0.555 nan 8.270 nan 0.000 0.395 244 R N 1.137 121.646 120.500 0.015 0.000 2.081 244 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 244 R C 1.746 178.056 176.300 0.017 0.000 1.131 244 R CA 1.784 57.894 56.100 0.016 0.000 0.960 244 R CB 0.361 30.666 30.300 0.009 0.000 0.856 244 R HN 0.428 nan 8.270 nan 0.000 0.436 245 E N 0.268 120.477 120.200 0.014 0.000 2.058 245 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 245 E C 2.020 178.629 176.600 0.015 0.000 0.997 245 E CA 1.718 58.124 56.400 0.011 0.000 0.801 245 E CB -0.069 29.636 29.700 0.008 0.000 0.746 245 E HN 0.467 nan 8.360 nan 0.000 0.450 246 Q N -0.017 119.798 119.800 0.025 0.000 2.079 246 Q HA -0.125 4.214 4.340 -0.000 0.000 0.200 246 Q C 2.135 178.159 176.000 0.040 0.000 0.974 246 Q CA 1.818 57.641 55.803 0.033 0.000 0.840 246 Q CB 0.022 28.795 28.738 0.059 0.000 0.898 246 Q HN 0.151 nan 8.270 nan 0.000 0.430 247 S N 0.561 116.292 115.700 0.052 0.000 2.406 247 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 247 S C 1.837 176.455 174.600 0.029 0.000 1.020 247 S CA 0.874 59.109 58.200 0.057 0.000 0.965 247 S CB -0.120 63.116 63.200 0.060 0.000 0.798 247 S HN 0.372 nan 8.310 nan 0.000 0.488 248 I N 1.633 122.215 120.570 0.020 0.000 2.252 248 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 248 I C 2.668 178.780 176.117 -0.008 0.000 1.102 248 I CA 1.033 62.337 61.300 0.006 0.000 1.385 248 I CB -0.419 37.584 38.000 0.004 0.000 1.064 248 I HN 0.268 nan 8.210 nan 0.000 0.414 249 A N 0.701 123.517 122.820 -0.007 0.000 1.902 249 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 249 A C 2.251 179.819 177.584 -0.026 0.000 1.181 249 A CA 1.591 53.618 52.037 -0.017 0.000 0.623 249 A CB -0.821 18.171 19.000 -0.014 0.000 0.818 249 A HN 0.395 nan 8.150 nan 0.000 0.443 250 L N -0.270 120.939 121.223 -0.023 0.000 1.989 250 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 250 L C 2.241 179.086 176.870 -0.042 0.000 1.071 250 L CA 1.937 56.754 54.840 -0.038 0.000 0.749 250 L CB -0.423 41.616 42.059 -0.032 0.000 0.890 250 L HN 0.385 nan 8.230 nan 0.000 0.431 251 L N -0.741 120.461 121.223 -0.036 0.000 2.217 251 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 251 L C 2.640 179.464 176.870 -0.077 0.000 1.107 251 L CA 0.751 55.556 54.840 -0.058 0.000 0.783 251 L CB -0.826 41.200 42.059 -0.055 0.000 0.919 251 L HN 0.392 nan 8.230 nan 0.000 0.442 252 A N 0.404 123.188 122.820 -0.060 0.000 1.902 252 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 252 A C 2.399 179.950 177.584 -0.054 0.000 1.181 252 A CA 1.964 53.965 52.037 -0.060 0.000 0.623 252 A CB -0.358 18.617 19.000 -0.042 0.000 0.818 252 A HN 0.325 nan 8.150 nan 0.000 0.443 253 K N -0.477 119.895 120.400 -0.047 0.000 2.001 253 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 253 K C 2.224 178.798 176.600 -0.042 0.000 1.048 253 K CA 2.057 58.318 56.287 -0.042 0.000 0.932 253 K CB -0.351 32.123 32.500 -0.042 0.000 0.715 253 K HN 0.611 nan 8.250 nan 0.000 0.437 254 T N -0.887 113.639 114.554 -0.046 0.000 2.857 254 T HA -0.078 4.271 4.350 -0.000 0.000 0.266 254 T C 1.911 176.588 174.700 -0.039 0.000 1.048 254 T CA 1.132 63.212 62.100 -0.035 0.000 1.139 254 T CB -0.122 68.728 68.868 -0.030 0.000 0.874 254 T HN 0.166 nan 8.240 nan 0.000 0.455 255 M N 0.669 120.228 119.600 -0.068 0.000 2.506 255 M HA 0.272 4.752 4.480 -0.000 0.000 0.260 255 M C 1.684 177.940 176.300 -0.074 0.000 1.104 255 M CA 0.724 55.971 55.300 -0.089 0.000 1.112 255 M CB -0.105 32.398 32.600 -0.161 0.000 1.401 255 M HN 0.579 nan 8.290 nan 0.000 0.473 256 G N 2.441 111.206 108.800 -0.059 0.000 2.272 256 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.280 256 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.280 256 G C -0.358 174.513 174.900 -0.049 0.000 1.067 256 G CA -0.033 45.040 45.100 -0.045 0.000 0.902 256 G HN 0.399 nan 8.290 nan 0.000 0.500 257 L N -0.752 120.434 121.223 -0.063 0.000 2.333 257 L HA 0.569 4.909 4.340 -0.000 0.000 0.263 257 L C -2.062 174.779 176.870 -0.047 0.000 1.014 257 L CA -2.705 52.099 54.840 -0.061 0.000 0.820 257 L CB 2.189 44.190 42.059 -0.097 0.000 1.352 257 L HN -0.127 nan 8.230 nan 0.000 0.421 258 P HA 0.049 nan 4.420 nan 0.000 0.268 258 P C 0.179 177.461 177.300 -0.030 0.000 1.205 258 P CA -0.055 63.030 63.100 -0.026 0.000 0.771 258 P CB 0.865 32.556 31.700 -0.016 0.000 0.858 259 A N 5.907 128.712 122.820 -0.025 0.000 1.915 259 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 259 A C -0.428 177.143 177.584 -0.022 0.000 1.198 259 A CA 2.093 54.116 52.037 -0.023 0.000 0.647 259 A CB -2.519 16.471 19.000 -0.017 0.000 0.825 259 A HN 0.498 nan 8.150 nan 0.000 0.456 260 P HA -0.072 nan 4.420 nan 0.000 0.220 260 P C 1.519 178.803 177.300 -0.027 0.000 1.148 260 P CA 1.112 64.200 63.100 -0.021 0.000 0.803 260 P CB -0.115 31.576 31.700 -0.014 0.000 0.782 261 V N -0.173 119.726 119.914 -0.025 0.000 2.343 261 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 261 V C 2.281 178.365 176.094 -0.016 0.000 1.051 261 V CA 1.501 63.785 62.300 -0.027 0.000 1.036 261 V CB -1.015 30.790 31.823 -0.030 0.000 0.654 261 V HN 0.049 nan 8.190 nan 0.000 0.451 262 I N 0.689 121.243 120.570 -0.027 0.000 2.226 262 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 262 I C 2.719 178.861 176.117 0.040 0.000 1.100 262 I CA 1.820 63.117 61.300 -0.005 0.000 1.374 262 I CB -1.741 36.237 38.000 -0.036 0.000 1.057 262 I HN 0.299 nan 8.210 nan 0.000 0.413 263 A N 0.193 123.009 122.820 -0.007 0.000 1.883 263 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 263 A C 2.653 180.184 177.584 -0.089 0.000 1.186 263 A CA 2.411 54.431 52.037 -0.029 0.000 0.624 263 A CB -1.026 17.953 19.000 -0.034 0.000 0.822 263 A HN 0.416 nan 8.150 nan 0.000 0.444 264 S N -2.004 113.618 115.700 -0.129 0.000 2.359 264 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 264 S C 1.888 176.178 174.600 -0.517 0.000 1.035 264 S CA 1.767 59.777 58.200 -0.317 0.000 1.018 264 S CB -0.590 62.484 63.200 -0.211 0.000 0.876 264 S HN 0.656 nan 8.310 nan 0.000 0.448 265 Y N 1.832 121.949 120.300 -0.303 0.000 2.114 265 Y HA -0.127 4.423 4.550 -0.000 0.000 0.282 265 Y C 1.961 177.775 175.900 -0.142 0.000 1.165 265 Y CA 1.984 59.983 58.100 -0.168 0.000 1.148 265 Y CB -0.399 38.023 38.460 -0.064 0.000 0.972 265 Y HN 0.260 nan 8.280 nan 0.000 0.504 266 L N -0.299 120.916 121.223 -0.013 0.000 2.093 266 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 266 L C 1.818 178.603 176.870 -0.143 0.000 1.085 266 L CA 1.331 56.135 54.840 -0.060 0.000 0.755 266 L CB -0.581 41.499 42.059 0.035 0.000 0.904 266 L HN 0.188 nan 8.230 nan 0.000 0.435 267 D N -0.746 119.526 120.400 -0.213 0.000 2.310 267 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 267 D C 1.602 177.823 176.300 -0.131 0.000 0.965 267 D CA 1.150 55.038 54.000 -0.187 0.000 0.879 267 D CB -0.140 40.532 40.800 -0.214 0.000 0.921 267 D HN 0.521 nan 8.370 nan 0.000 0.510 268 H N -0.808 118.213 119.070 -0.082 0.000 2.539 268 H HA 0.247 4.803 4.556 -0.000 0.000 0.269 268 H C 0.266 175.540 175.328 -0.089 0.000 0.980 268 H CA -0.165 55.848 56.048 -0.058 0.000 1.152 268 H CB 0.563 30.309 29.762 -0.027 0.000 1.407 268 H HN -0.176 nan 8.280 nan 0.000 0.564 269 R N 2.151 122.629 120.500 -0.036 0.000 2.532 269 R HA 0.250 4.590 4.340 -0.000 0.000 0.295 269 R C -2.316 173.973 176.300 -0.018 0.000 0.968 269 R CA -1.938 54.130 56.100 -0.054 0.000 0.916 269 R CB 0.994 31.232 30.300 -0.103 0.000 1.124 269 R HN 0.115 nan 8.270 nan 0.000 0.463 270 P HA 0.248 nan 4.420 nan 0.000 0.276 270 P C -2.598 174.702 177.300 0.001 0.000 1.261 270 P CA -1.687 61.412 63.100 -0.001 0.000 0.800 270 P CB -0.113 31.586 31.700 -0.002 0.000 1.066 271 P HA 0.111 nan 4.420 nan 0.000 0.265 271 P C -0.248 177.062 177.300 0.016 0.000 1.193 271 P CA 0.585 63.691 63.100 0.010 0.000 0.765 271 P CB -0.084 31.622 31.700 0.009 0.000 0.823 272 T N 2.587 117.158 114.554 0.027 0.000 2.856 272 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 272 T C 0.190 174.917 174.700 0.045 0.000 0.980 272 T CA -0.211 61.914 62.100 0.042 0.000 1.091 272 T CB 0.296 69.203 68.868 0.065 0.000 0.936 272 T HN 0.477 nan 8.240 nan 0.000 0.503 273 T N 0.363 114.946 114.554 0.048 0.000 2.907 273 T HA 0.759 5.109 4.350 -0.000 0.000 0.292 273 T C -0.610 174.134 174.700 0.074 0.000 1.043 273 T CA -0.880 61.249 62.100 0.049 0.000 1.003 273 T CB 0.947 69.834 68.868 0.032 0.000 1.084 273 T HN 0.420 nan 8.240 nan 0.000 0.483 274 I N 1.840 122.452 120.570 0.071 0.000 2.389 274 I HA 0.486 4.655 4.170 -0.000 0.000 0.288 274 I C -0.107 176.051 176.117 0.068 0.000 0.999 274 I CA -0.755 60.598 61.300 0.089 0.000 1.129 274 I CB 1.650 39.677 38.000 0.046 0.000 1.288 274 I HN 0.520 nan 8.210 nan 0.000 0.444 275 K N 6.208 126.663 120.400 0.092 0.000 2.395 275 K HA 0.585 4.905 4.320 -0.000 0.000 0.247 275 K C -2.699 173.971 176.600 0.117 0.000 0.973 275 K CA -1.937 54.398 56.287 0.079 0.000 0.828 275 K CB 1.818 34.351 32.500 0.055 0.000 1.272 275 K HN 0.152 nan 8.250 nan 0.000 0.439 276 P HA -0.047 nan 4.420 nan 0.000 0.266 276 P C -0.609 176.757 177.300 0.110 0.000 1.193 276 P CA -0.327 62.835 63.100 0.103 0.000 0.770 276 P CB 0.335 32.045 31.700 0.018 0.000 0.836 277 V N 3.377 123.382 119.914 0.151 0.000 2.446 277 V HA 0.049 4.169 4.120 -0.000 0.000 0.276 277 V C 0.994 177.127 176.094 0.065 0.000 1.030 277 V CA -0.162 62.222 62.300 0.141 0.000 1.033 277 V CB -0.737 31.194 31.823 0.180 0.000 0.993 277 V HN 0.666 nan 8.190 nan 0.000 0.477 278 N N 5.164 123.891 118.700 0.045 0.000 2.405 278 N HA 0.429 5.168 4.740 -0.000 0.000 0.269 278 N C 1.061 176.575 175.510 0.006 0.000 1.249 278 N CA -0.119 52.941 53.050 0.016 0.000 0.974 278 N CB 0.987 39.480 38.487 0.010 0.000 1.204 278 N HN 0.415 nan 8.380 nan 0.000 0.565 279 A N -0.173 122.645 122.820 -0.003 0.000 1.933 279 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 279 A C 1.782 179.361 177.584 -0.008 0.000 1.175 279 A CA 1.615 53.647 52.037 -0.009 0.000 0.628 279 A CB -0.919 18.075 19.000 -0.010 0.000 0.814 279 A HN 0.781 nan 8.150 nan 0.000 0.444 280 E N -0.335 119.862 120.200 -0.004 0.000 2.051 280 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 280 E C 2.001 178.600 176.600 -0.001 0.000 0.991 280 E CA 1.316 57.714 56.400 -0.003 0.000 0.799 280 E CB -0.550 29.149 29.700 -0.002 0.000 0.748 280 E HN 0.325 nan 8.360 nan 0.000 0.449 281 V N 0.945 120.863 119.914 0.007 0.000 2.358 281 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 281 V C 2.195 178.295 176.094 0.011 0.000 1.047 281 V CA 1.688 64.001 62.300 0.022 0.000 1.035 281 V CB -0.868 30.984 31.823 0.050 0.000 0.658 281 V HN 0.340 nan 8.190 nan 0.000 0.452 282 A N 0.208 123.017 122.820 -0.018 0.000 1.883 282 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 282 A C 2.439 179.990 177.584 -0.055 0.000 1.186 282 A CA 2.313 54.309 52.037 -0.069 0.000 0.624 282 A CB -0.852 18.113 19.000 -0.058 0.000 0.822 282 A HN 0.582 nan 8.150 nan 0.000 0.444 283 A N -0.419 122.384 122.820 -0.029 0.000 1.933 283 A HA -0.029 4.290 4.320 -0.000 0.000 0.218 283 A C 2.167 179.741 177.584 -0.016 0.000 1.175 283 A CA 1.527 53.551 52.037 -0.022 0.000 0.628 283 A CB -0.596 18.396 19.000 -0.013 0.000 0.814 283 A HN 0.485 nan 8.150 nan 0.000 0.444 284 L N -1.196 120.022 121.223 -0.008 0.000 2.056 284 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 284 L C 2.805 179.674 176.870 -0.001 0.000 1.078 284 L CA 1.653 56.494 54.840 0.001 0.000 0.749 284 L CB -0.451 41.612 42.059 0.007 0.000 0.901 284 L HN 0.460 nan 8.230 nan 0.000 0.433 285 Q N 0.045 119.839 119.800 -0.010 0.000 2.119 285 Q HA -0.247 4.093 4.340 -0.000 0.000 0.201 285 Q C 2.134 178.097 176.000 -0.062 0.000 0.972 285 Q CA 1.506 57.285 55.803 -0.039 0.000 0.847 285 Q CB -0.085 28.569 28.738 -0.140 0.000 0.903 285 Q HN 0.308 nan 8.270 nan 0.000 0.433 286 Q N 0.177 119.943 119.800 -0.057 0.000 2.084 286 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 286 Q C 1.962 177.951 176.000 -0.018 0.000 0.978 286 Q CA 2.114 57.891 55.803 -0.044 0.000 0.844 286 Q CB -0.283 28.431 28.738 -0.039 0.000 0.898 286 Q HN 0.608 nan 8.270 nan 0.000 0.426 287 Q N -1.044 118.753 119.800 -0.006 0.000 2.096 287 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 287 Q C 1.597 177.617 176.000 0.033 0.000 0.982 287 Q CA 2.062 57.874 55.803 0.015 0.000 0.850 287 Q CB -0.113 28.635 28.738 0.016 0.000 0.901 287 Q HN 0.459 nan 8.270 nan 0.000 0.422 288 T N 0.596 115.160 114.554 0.017 0.000 2.777 288 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 288 T C 1.792 176.502 174.700 0.016 0.000 1.040 288 T CA 1.151 63.266 62.100 0.025 0.000 1.141 288 T CB -0.361 68.476 68.868 -0.052 0.000 0.868 288 T HN 0.473 nan 8.240 nan 0.000 0.444 289 A N 2.179 124.977 122.820 -0.036 0.000 1.902 289 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 289 A C 2.092 179.716 177.584 0.067 0.000 1.181 289 A CA 1.793 53.811 52.037 -0.031 0.000 0.623 289 A CB -0.652 18.313 19.000 -0.059 0.000 0.818 289 A HN 0.364 nan 8.150 nan 0.000 0.443 290 D N -0.345 120.094 120.400 0.067 0.000 2.097 290 D HA -0.139 4.500 4.640 -0.000 0.000 0.195 290 D C 1.842 178.232 176.300 0.150 0.000 0.989 290 D CA 1.301 55.370 54.000 0.116 0.000 0.827 290 D CB -0.578 40.267 40.800 0.075 0.000 0.966 290 D HN 0.334 nan 8.370 nan 0.000 0.456 291 L N 0.051 121.356 121.223 0.136 0.000 2.012 291 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 291 L C 2.095 179.035 176.870 0.118 0.000 1.073 291 L CA 1.541 56.453 54.840 0.120 0.000 0.748 291 L CB -0.696 41.458 42.059 0.159 0.000 0.891 291 L HN -0.120 nan 8.230 nan 0.000 0.431 292 F N -1.575 118.334 119.950 -0.068 0.000 2.134 292 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 292 F C 2.458 178.207 175.800 -0.086 0.000 1.097 292 F CA 1.766 59.691 58.000 -0.124 0.000 1.264 292 F CB -1.139 37.740 39.000 -0.202 0.000 1.001 292 F HN 0.221 nan 8.300 nan 0.000 0.479 293 Y N 1.163 121.474 120.300 0.020 0.000 2.181 293 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 293 Y C 2.161 178.034 175.900 -0.045 0.000 1.146 293 Y CA 1.823 59.902 58.100 -0.034 0.000 1.164 293 Y CB -0.701 37.742 38.460 -0.030 0.000 0.982 293 Y HN 0.155 nan 8.280 nan 0.000 0.515 294 E N -0.186 119.940 120.200 -0.122 0.000 2.204 294 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 294 E C 1.092 177.550 176.600 -0.236 0.000 0.990 294 E CA 1.081 57.346 56.400 -0.225 0.000 0.821 294 E CB -0.143 29.512 29.700 -0.076 0.000 0.750 294 E HN 0.541 nan 8.360 nan 0.000 0.477 295 N N 0.587 119.160 118.700 -0.212 0.000 2.276 295 N HA 0.088 4.827 4.740 -0.000 0.000 0.212 295 N C -0.561 174.834 175.510 -0.192 0.000 1.127 295 N CA 0.029 52.951 53.050 -0.213 0.000 0.834 295 N CB 0.483 38.803 38.487 -0.279 0.000 1.014 295 N HN 0.063 nan 8.380 nan 0.000 0.491 296 R N -0.096 120.275 120.500 -0.215 0.000 3.741 296 R HA -0.182 4.158 4.340 -0.000 0.000 0.292 296 R C 0.885 177.130 176.300 -0.092 0.000 1.176 296 R CA 0.319 56.324 56.100 -0.159 0.000 0.794 296 R CB -2.234 27.989 30.300 -0.128 0.000 1.213 296 R HN 0.287 nan 8.270 nan 0.000 0.494 297 L N -0.057 121.089 121.223 -0.128 0.000 2.156 297 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 297 L C 1.239 178.062 176.870 -0.079 0.000 1.095 297 L CA 1.006 55.793 54.840 -0.088 0.000 0.770 297 L CB 0.023 41.918 42.059 -0.274 0.000 0.914 297 L HN 0.217 nan 8.230 nan 0.000 0.439 298 V N -5.272 114.577 119.914 -0.108 0.000 2.960 298 V HA 0.417 4.537 4.120 -0.000 0.000 0.315 298 V C -2.122 174.009 176.094 0.061 0.000 1.087 298 V CA -1.519 60.720 62.300 -0.102 0.000 0.982 298 V CB 1.396 33.086 31.823 -0.221 0.000 1.039 298 V HN -0.171 nan 8.190 nan 0.000 0.437 299 P HA 0.211 nan 4.420 nan 0.000 0.240 299 P C 0.031 177.459 177.300 0.214 0.000 1.190 299 P CA 0.592 63.767 63.100 0.125 0.000 0.781 299 P CB 0.473 32.217 31.700 0.072 0.000 0.931 300 K N -0.118 120.360 120.400 0.129 0.000 2.469 300 K HA 0.357 4.677 4.320 -0.000 0.000 0.254 300 K C -0.306 176.080 176.600 -0.356 0.000 0.939 300 K CA -0.856 55.376 56.287 -0.092 0.000 0.812 300 K CB 2.629 35.077 32.500 -0.086 0.000 1.301 300 K HN -0.251 nan 8.250 nan 0.000 0.433 301 K N 1.578 121.500 120.400 -0.796 0.000 2.326 301 K HA 0.231 4.551 4.320 -0.000 0.000 0.275 301 K C -0.646 175.782 176.600 -0.286 0.000 1.018 301 K CA -0.275 55.633 56.287 -0.632 0.000 0.962 301 K CB 0.817 32.906 32.500 -0.684 0.000 0.953 301 K HN 0.249 nan 8.250 nan 0.000 0.475 302 V N 2.319 122.124 119.914 -0.181 0.000 2.769 302 V HA 0.100 4.220 4.120 -0.000 0.000 0.312 302 V C -0.445 175.598 176.094 -0.085 0.000 1.058 302 V CA -0.809 61.425 62.300 -0.111 0.000 0.952 302 V CB 1.778 33.554 31.823 -0.078 0.000 1.019 302 V HN 0.767 nan 8.190 nan 0.000 0.445 303 D N 2.589 122.953 120.400 -0.060 0.000 2.500 303 D HA 0.249 4.888 4.640 -0.000 0.000 0.219 303 D C 1.058 177.348 176.300 -0.017 0.000 1.137 303 D CA -0.314 53.661 54.000 -0.041 0.000 0.946 303 D CB 0.543 41.323 40.800 -0.034 0.000 1.022 303 D HN 0.286 nan 8.370 nan 0.000 0.518 304 I N 2.753 123.310 120.570 -0.022 0.000 2.264 304 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 304 I C 2.117 178.239 176.117 0.009 0.000 1.111 304 I CA 0.944 62.243 61.300 -0.003 0.000 1.382 304 I CB -0.447 37.503 38.000 -0.083 0.000 1.060 304 I HN 0.390 nan 8.210 nan 0.000 0.418 305 R N 0.169 120.661 120.500 -0.013 0.000 2.152 305 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 305 R C 2.186 178.503 176.300 0.028 0.000 1.117 305 R CA 0.763 56.862 56.100 -0.002 0.000 0.981 305 R CB -0.304 29.988 30.300 -0.012 0.000 0.870 305 R HN 0.391 nan 8.270 nan 0.000 0.451 306 Q N 0.679 120.495 119.800 0.026 0.000 2.291 306 Q HA -0.118 4.222 4.340 -0.000 0.000 0.205 306 Q C 1.055 177.092 176.000 0.062 0.000 0.970 306 Q CA 1.264 57.087 55.803 0.033 0.000 0.876 306 Q CB 0.270 29.016 28.738 0.014 0.000 0.935 306 Q HN 0.167 nan 8.270 nan 0.000 0.455 307 R N -0.127 120.430 120.500 0.095 0.000 2.334 307 R HA 0.291 4.631 4.340 -0.000 0.000 0.216 307 R C 0.265 176.713 176.300 0.247 0.000 0.905 307 R CA -0.127 56.051 56.100 0.129 0.000 1.064 307 R CB 0.171 30.538 30.300 0.112 0.000 1.046 307 R HN 0.209 nan 8.270 nan 0.000 0.508 308 I N 1.101 121.798 120.570 0.211 0.000 2.352 308 I HA 0.050 4.220 4.170 -0.000 0.000 0.290 308 I C -0.036 176.226 176.117 0.241 0.000 1.036 308 I CA -0.695 60.742 61.300 0.228 0.000 1.336 308 I CB 0.585 38.647 38.000 0.104 0.000 1.407 308 I HN 0.002 nan 8.210 nan 0.000 0.497 309 W N 8.181 129.542 121.300 0.102 0.000 2.345 309 W HA 0.151 4.811 4.660 -0.000 0.000 0.308 309 W C 0.222 176.778 176.519 0.063 0.000 1.273 309 W CA -0.391 56.997 57.345 0.072 0.000 1.243 309 W CB 0.470 29.976 29.460 0.078 0.000 1.260 309 W HN 0.435 nan 8.180 nan 0.000 0.509 310 Q N 8.321 127.882 119.800 -0.399 0.000 2.296 310 Q HA 0.194 4.534 4.340 -0.000 0.000 0.263 310 Q C -2.060 173.226 176.000 -1.190 0.000 1.026 310 Q CA -1.748 53.726 55.803 -0.548 0.000 0.912 310 Q CB 0.829 29.384 28.738 -0.305 0.000 1.198 310 Q HN 0.207 nan 8.270 nan 0.000 0.407 311 P HA 0.015 nan 4.420 nan 0.000 0.268 311 P C -1.025 175.835 177.300 -0.735 0.000 1.204 311 P CA 0.303 62.516 63.100 -1.479 0.000 0.768 311 P CB 0.823 32.116 31.700 -0.678 0.000 0.842 312 T N -0.444 113.837 114.554 -0.456 0.000 2.865 312 T HA 0.500 4.850 4.350 -0.000 0.000 0.294 312 T C -0.352 174.395 174.700 0.080 0.000 1.119 312 T CA -0.781 61.266 62.100 -0.088 0.000 1.007 312 T CB 1.561 70.446 68.868 0.027 0.000 1.225 312 T HN 0.290 nan 8.240 nan 0.000 0.515 313 Q N 0.847 120.682 119.800 0.058 0.000 2.333 313 Q HA 0.349 4.689 4.340 -0.000 0.000 0.365 313 Q C -0.603 175.431 176.000 0.056 0.000 0.882 313 Q CA -0.311 55.538 55.803 0.078 0.000 1.124 313 Q CB 0.544 29.312 28.738 0.050 0.000 1.345 313 Q HN 0.549 nan 8.270 nan 0.000 0.409 314 L N 1.919 123.181 121.223 0.065 0.000 2.660 314 L HA -0.031 4.309 4.340 -0.000 0.000 0.272 314 L C 0.377 177.261 176.870 0.023 0.000 1.194 314 L CA 0.600 55.464 54.840 0.040 0.000 0.945 314 L CB 0.040 42.127 42.059 0.047 0.000 1.212 314 L HN 0.267 nan 8.230 nan 0.000 0.490 315 E N 2.269 122.475 120.200 0.011 0.000 2.324 315 E HA 0.167 4.517 4.350 -0.000 0.000 0.271 315 E C 0.576 177.169 176.600 -0.011 0.000 1.028 315 E CA -0.082 56.318 56.400 -0.001 0.000 0.890 315 E CB 0.872 30.570 29.700 -0.003 0.000 1.004 315 E HN 0.666 nan 8.360 nan 0.000 0.431 316 G N 3.405 112.192 108.800 -0.021 0.000 2.491 316 G HA2 0.006 3.966 3.960 -0.000 0.000 0.238 316 G HA3 0.006 3.966 3.960 -0.000 0.000 0.238 316 G C -0.259 174.624 174.900 -0.028 0.000 1.277 316 G CA -0.545 44.537 45.100 -0.029 0.000 0.851 316 G HN 0.282 nan 8.290 nan 0.000 0.573 317 K N 0.855 121.238 120.400 -0.028 0.000 2.143 317 K HA 0.287 4.607 4.320 -0.000 0.000 0.272 317 K C -0.143 176.433 176.600 -0.041 0.000 1.001 317 K CA -0.271 55.997 56.287 -0.032 0.000 0.915 317 K CB 2.044 34.530 32.500 -0.025 0.000 1.047 317 K HN 0.678 nan 8.250 nan 0.000 0.458 318 Q N 2.330 122.095 119.800 -0.058 0.000 2.372 318 Q HA 0.395 4.735 4.340 -0.000 0.000 0.273 318 Q C -1.361 174.566 176.000 -0.121 0.000 1.078 318 Q CA -0.676 55.083 55.803 -0.073 0.000 0.806 318 Q CB 1.513 30.208 28.738 -0.071 0.000 1.332 318 Q HN 0.475 nan 8.270 nan 0.000 0.435 319 L N 4.346 125.494 121.223 -0.124 0.000 2.259 319 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 319 L C -0.441 176.207 176.870 -0.369 0.000 1.051 319 L CA -0.209 54.497 54.840 -0.223 0.000 0.824 319 L CB 0.591 42.632 42.059 -0.030 0.000 1.206 319 L HN 0.630 nan 8.230 nan 0.000 0.429 320 E N 3.287 123.066 120.200 -0.701 0.000 2.292 320 E HA 0.703 5.053 4.350 -0.000 0.000 0.272 320 E C -1.512 174.532 176.600 -0.926 0.000 0.881 320 E CA -0.712 55.350 56.400 -0.563 0.000 0.754 320 E CB 2.083 31.624 29.700 -0.264 0.000 1.201 320 E HN 0.239 nan 8.360 nan 0.000 0.425 321 F N 0.517 120.467 119.950 0.001 0.000 2.664 321 F HA 0.624 5.151 4.527 -0.000 0.000 0.317 321 F C -0.175 175.623 175.800 -0.002 0.000 1.108 321 F CA -1.110 56.889 58.000 -0.002 0.000 0.957 321 F CB 2.637 41.636 39.000 -0.002 0.000 1.365 321 F HN 0.441 nan 8.300 nan 0.000 0.475 322 R N 0.476 121.098 120.500 0.203 0.000 2.651 322 R HA 0.774 5.114 4.340 -0.000 0.000 0.278 322 R C -2.342 174.006 176.300 0.079 0.000 1.010 322 R CA -0.621 55.540 56.100 0.103 0.000 0.896 322 R CB 2.198 32.532 30.300 0.056 0.000 1.211 322 R HN 0.530 nan 8.270 nan 0.000 0.456 323 V N 6.041 125.982 119.914 0.045 0.000 2.275 323 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 323 V C -1.760 174.336 176.094 0.004 0.000 1.028 323 V CA -1.265 61.046 62.300 0.019 0.000 0.810 323 V CB 0.769 32.596 31.823 0.006 0.000 1.043 323 V HN 0.772 nan 8.190 nan 0.000 0.453 324 P HA 0.744 nan 4.420 nan 0.000 0.279 324 P C 0.198 177.489 177.300 -0.015 0.000 1.252 324 P CA 0.052 63.146 63.100 -0.010 0.000 0.811 324 P CB 2.300 33.996 31.700 -0.006 0.000 1.035 325 G N 0.916 109.702 108.800 -0.023 0.000 3.218 325 G HA2 0.112 4.072 3.960 -0.000 0.000 0.143 325 G HA3 0.112 4.072 3.960 -0.000 0.000 0.143 325 G C -0.716 174.169 174.900 -0.026 0.000 1.220 325 G CA -0.630 44.457 45.100 -0.022 0.000 1.382 325 G HN 0.560 nan 8.290 nan 0.000 0.682 326 N N 1.379 120.062 118.700 -0.028 0.000 2.297 326 N HA 0.341 5.081 4.740 -0.000 0.000 0.232 326 N C 0.221 175.707 175.510 -0.040 0.000 1.311 326 N CA 0.057 53.089 53.050 -0.030 0.000 0.897 326 N CB 0.597 39.067 38.487 -0.028 0.000 1.137 326 N HN 0.648 nan 8.380 nan 0.000 0.449 327 E N 0.607 120.783 120.200 -0.040 0.000 2.975 327 E HA -0.275 4.075 4.350 -0.000 0.000 0.269 327 E C -0.495 176.055 176.600 -0.082 0.000 0.905 327 E CA 0.236 56.604 56.400 -0.054 0.000 0.967 327 E CB 0.261 29.939 29.700 -0.036 0.000 0.925 327 E HN 0.360 nan 8.360 nan 0.000 0.507 328 N N 4.655 123.275 118.700 -0.133 0.000 2.458 328 N HA 0.033 4.772 4.740 -0.000 0.000 0.270 328 N C 0.157 175.511 175.510 -0.260 0.000 1.102 328 N CA 0.000 52.932 53.050 -0.196 0.000 0.967 328 N CB 0.677 39.008 38.487 -0.259 0.000 1.078 328 N HN 0.552 nan 8.380 nan 0.000 0.471 329 L N 4.279 125.407 121.223 -0.159 0.000 2.728 329 L HA 0.102 4.442 4.340 -0.000 0.000 0.238 329 L C 0.273 177.226 176.870 0.139 0.000 1.143 329 L CA -0.239 54.586 54.840 -0.025 0.000 0.937 329 L CB -0.344 41.717 42.059 0.002 0.000 1.225 329 L HN 0.648 nan 8.230 nan 0.000 0.507 330 Y N -1.530 118.805 120.300 0.060 0.000 2.777 330 Y HA -0.412 4.138 4.550 -0.000 0.000 0.489 330 Y C 0.468 176.489 175.900 0.202 0.000 1.088 330 Y CA 1.938 60.102 58.100 0.106 0.000 2.968 330 Y CB -1.155 37.365 38.460 0.099 0.000 0.892 330 Y HN 0.196 nan 8.280 nan 0.000 0.556 331 F N 0.947 121.003 119.950 0.178 0.000 2.749 331 F HA 0.539 5.065 4.527 -0.000 0.000 0.339 331 F C -0.884 174.957 175.800 0.068 0.000 1.211 331 F CA -0.840 57.218 58.000 0.096 0.000 1.099 331 F CB 1.039 40.089 39.000 0.083 0.000 1.359 331 F HN -0.075 nan 8.300 nan 0.000 0.549 332 Q N 0.000 119.505 119.800 -0.492 0.000 2.315 332 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 332 Q CA 0.000 55.573 55.803 -0.383 0.000 1.022 332 Q CB 0.000 28.641 28.738 -0.162 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481