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 3kln_1_D DATA FIRST_RESID 4 DATA SEQUENCE ENKLNVRMLS DVCMQSRLLK EALESKLPLA LEITPFSELW LEENKPESRS DATA SEQUENCE IQMLVIDYSR ISDDVLTDYS SFKHISCPDA KEVIINCPQD IEHKLLFKWN DATA SEQUENCE NLAGVFYIDD DMDTLIKGMS KILQDEMWLT RKLAQEYILH YRAGNSVVTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH LHNVFKKINA DATA SEQUENCE KNRLQALIWA KNN 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.597 176.600 -0.006 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 4 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 5 N N -0.505 118.192 118.700 -0.005 0.000 2.900 5 N HA -0.248 4.492 4.740 -0.000 0.000 0.240 5 N C -1.089 174.418 175.510 -0.006 0.000 0.953 5 N CA 1.244 54.291 53.050 -0.005 0.000 0.950 5 N CB -0.470 38.013 38.487 -0.005 0.000 1.102 5 N HN 0.195 nan 8.380 nan 0.000 0.593 6 K N 0.722 121.118 120.400 -0.006 0.000 2.468 6 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 6 K C -0.821 175.775 176.600 -0.006 0.000 0.932 6 K CA -0.711 55.572 56.287 -0.007 0.000 0.794 6 K CB 1.596 34.091 32.500 -0.009 0.000 1.241 6 K HN 0.127 nan 8.250 nan 0.000 0.428 7 L N 2.775 123.995 121.223 -0.005 0.000 2.506 7 L HA 0.090 4.430 4.340 -0.000 0.000 0.281 7 L C -0.222 176.647 176.870 -0.001 0.000 1.228 7 L CA 0.552 55.391 54.840 -0.002 0.000 0.850 7 L CB 0.256 42.315 42.059 0.000 0.000 1.110 7 L HN 0.587 nan 8.230 nan 0.000 0.496 8 N N 3.462 122.164 118.700 0.003 0.000 2.558 8 N HA 0.294 5.034 4.740 -0.000 0.000 0.233 8 N C -1.216 174.301 175.510 0.012 0.000 1.038 8 N CA -0.344 52.709 53.050 0.005 0.000 0.934 8 N CB 0.298 38.789 38.487 0.007 0.000 1.175 8 N HN 0.359 nan 8.380 nan 0.000 0.512 9 V N 2.636 122.555 119.914 0.007 0.000 2.834 9 V HA 0.596 4.716 4.120 -0.000 0.000 0.313 9 V C 0.283 176.385 176.094 0.013 0.000 1.060 9 V CA -0.881 61.425 62.300 0.010 0.000 0.989 9 V CB 1.650 33.471 31.823 -0.004 0.000 1.041 9 V HN 0.506 nan 8.190 nan 0.000 0.459 10 R N 2.255 122.767 120.500 0.021 0.000 2.510 10 R HA 0.530 4.870 4.340 -0.000 0.000 0.294 10 R C -1.081 175.211 176.300 -0.014 0.000 1.056 10 R CA -0.353 55.755 56.100 0.012 0.000 0.918 10 R CB 1.522 31.855 30.300 0.055 0.000 1.187 10 R HN 0.835 nan 8.270 nan 0.000 0.437 11 M N 5.226 124.797 119.600 -0.049 0.000 2.080 11 M HA 0.341 4.821 4.480 -0.000 0.000 0.350 11 M C -0.927 175.286 176.300 -0.146 0.000 1.173 11 M CA -0.834 54.421 55.300 -0.075 0.000 1.052 11 M CB 0.641 33.203 32.600 -0.062 0.000 1.577 11 M HN 0.493 nan 8.290 nan 0.000 0.455 12 L N 4.626 125.714 121.223 -0.225 0.000 2.399 12 L HA 0.341 4.681 4.340 -0.000 0.000 0.257 12 L C 0.014 176.653 176.870 -0.385 0.000 1.236 12 L CA 0.440 54.964 54.840 -0.526 0.000 1.144 12 L CB -0.545 40.976 42.059 -0.895 0.000 1.379 12 L HN 0.675 nan 8.230 nan 0.000 0.414 13 S N 0.275 115.869 115.700 -0.175 0.000 2.740 13 S HA 0.675 5.145 4.470 -0.000 0.000 0.300 13 S C -1.190 173.409 174.600 -0.002 0.000 1.147 13 S CA -0.838 57.362 58.200 -0.000 0.000 0.871 13 S CB 1.206 64.414 63.200 0.014 0.000 1.173 13 S HN 0.542 nan 8.310 nan 0.000 0.510 14 D N 0.790 121.220 120.400 0.051 0.000 2.329 14 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 14 D C 0.369 176.673 176.300 0.007 0.000 1.111 14 D CA -0.563 53.455 54.000 0.031 0.000 0.941 14 D CB 0.473 41.304 40.800 0.052 0.000 1.169 14 D HN 0.447 nan 8.370 nan 0.000 0.441 15 V N -1.038 118.875 119.914 -0.002 0.000 2.488 15 V HA 0.593 4.713 4.120 -0.000 0.000 0.277 15 V C 0.520 176.614 176.094 -0.001 0.000 1.046 15 V CA -0.791 61.504 62.300 -0.008 0.000 0.986 15 V CB -0.579 31.236 31.823 -0.014 0.000 0.989 15 V HN 1.045 nan 8.190 nan 0.000 0.475 16 C N 3.798 123.096 119.300 -0.003 0.000 3.284 16 C HA 0.505 4.965 4.460 -0.000 0.000 0.348 16 C C 1.113 176.101 174.990 -0.005 0.000 1.448 16 C CA -0.742 58.275 59.018 -0.001 0.000 1.223 16 C CB 1.203 28.946 27.740 0.004 0.000 1.588 16 C HN 0.714 nan 8.230 nan 0.000 0.451 17 M N 0.579 120.177 119.600 -0.003 0.000 2.117 17 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 17 M C 2.041 178.337 176.300 -0.007 0.000 1.065 17 M CA 2.115 57.412 55.300 -0.005 0.000 1.114 17 M CB -1.111 31.487 32.600 -0.004 0.000 1.361 17 M HN 0.914 nan 8.290 nan 0.000 0.408 18 Q N -0.281 119.516 119.800 -0.005 0.000 1.990 18 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 18 Q C 2.189 178.182 176.000 -0.012 0.000 0.980 18 Q CA 2.046 57.845 55.803 -0.007 0.000 0.832 18 Q CB -0.689 28.049 28.738 -0.001 0.000 0.897 18 Q HN 0.367 nan 8.270 nan 0.000 0.427 19 S N 0.633 116.327 115.700 -0.010 0.000 2.369 19 S HA -0.245 4.225 4.470 -0.000 0.000 0.225 19 S C 1.844 176.430 174.600 -0.024 0.000 1.043 19 S CA 1.658 59.847 58.200 -0.017 0.000 1.074 19 S CB -0.328 62.864 63.200 -0.014 0.000 0.962 19 S HN 0.302 nan 8.310 nan 0.000 0.433 20 R N 0.182 120.670 120.500 -0.021 0.000 2.105 20 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 20 R C 2.311 178.596 176.300 -0.024 0.000 1.135 20 R CA 1.088 57.175 56.100 -0.023 0.000 0.967 20 R CB -0.547 29.742 30.300 -0.018 0.000 0.861 20 R HN 0.288 nan 8.270 nan 0.000 0.442 21 L N 0.860 122.070 121.223 -0.022 0.000 2.056 21 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 21 L C 2.082 178.933 176.870 -0.032 0.000 1.078 21 L CA 1.339 56.165 54.840 -0.024 0.000 0.749 21 L CB -0.459 41.589 42.059 -0.019 0.000 0.901 21 L HN 0.100 nan 8.230 nan 0.000 0.433 22 L N -0.136 121.066 121.223 -0.035 0.000 2.093 22 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 22 L C 2.531 179.368 176.870 -0.055 0.000 1.085 22 L CA 2.042 56.852 54.840 -0.050 0.000 0.755 22 L CB -0.924 41.104 42.059 -0.052 0.000 0.904 22 L HN 0.405 nan 8.230 nan 0.000 0.435 23 K N 0.001 120.374 120.400 -0.046 0.000 2.032 23 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 23 K C 1.980 178.554 176.600 -0.043 0.000 1.048 23 K CA 2.032 58.292 56.287 -0.045 0.000 0.927 23 K CB -0.320 32.158 32.500 -0.037 0.000 0.712 23 K HN 0.736 nan 8.250 nan 0.000 0.441 24 E N 0.094 120.271 120.200 -0.037 0.000 2.107 24 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 24 E C 1.936 178.513 176.600 -0.039 0.000 0.982 24 E CA 0.944 57.323 56.400 -0.034 0.000 0.809 24 E CB -0.338 29.345 29.700 -0.028 0.000 0.756 24 E HN 0.348 nan 8.360 nan 0.000 0.459 25 A N 1.842 124.635 122.820 -0.044 0.000 1.986 25 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 25 A C 2.307 179.854 177.584 -0.062 0.000 1.171 25 A CA 1.340 53.347 52.037 -0.051 0.000 0.640 25 A CB -0.639 18.328 19.000 -0.056 0.000 0.811 25 A HN 0.315 nan 8.150 nan 0.000 0.451 26 L N -1.232 119.950 121.223 -0.069 0.000 2.095 26 L HA -0.115 4.225 4.340 -0.000 0.000 0.204 26 L C 2.476 179.311 176.870 -0.059 0.000 1.080 26 L CA 1.291 56.084 54.840 -0.078 0.000 0.759 26 L CB -0.593 41.413 42.059 -0.088 0.000 0.914 26 L HN 0.442 nan 8.230 nan 0.000 0.439 27 E N -0.313 119.858 120.200 -0.047 0.000 2.333 27 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 27 E C 2.113 178.693 176.600 -0.034 0.000 1.007 27 E CA 1.039 57.417 56.400 -0.037 0.000 0.845 27 E CB 0.105 29.786 29.700 -0.031 0.000 0.766 27 E HN 0.364 nan 8.360 nan 0.000 0.507 28 S N 0.255 115.933 115.700 -0.037 0.000 2.458 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 28 S C 1.552 176.132 174.600 -0.034 0.000 1.019 28 S CA 0.596 58.777 58.200 -0.032 0.000 0.937 28 S CB 0.220 63.401 63.200 -0.031 0.000 0.788 28 S HN 0.014 nan 8.310 nan 0.000 0.511 29 K N 0.285 120.659 120.400 -0.043 0.000 2.360 29 K HA 0.405 4.725 4.320 -0.000 0.000 0.196 29 K C -0.181 176.393 176.600 -0.043 0.000 1.049 29 K CA 0.289 56.550 56.287 -0.044 0.000 1.049 29 K CB 0.459 32.925 32.500 -0.056 0.000 0.881 29 K HN 0.209 nan 8.250 nan 0.000 0.542 30 L N 0.096 121.293 121.223 -0.044 0.000 2.393 30 L HA 0.414 4.754 4.340 -0.000 0.000 0.260 30 L C -2.403 174.448 176.870 -0.031 0.000 1.002 30 L CA -2.310 52.506 54.840 -0.040 0.000 0.818 30 L CB 2.119 44.147 42.059 -0.052 0.000 1.369 30 L HN -0.295 nan 8.230 nan 0.000 0.412 31 P HA 0.099 nan 4.420 nan 0.000 0.238 31 P C -1.230 176.060 177.300 -0.017 0.000 1.714 31 P CA 0.071 63.160 63.100 -0.017 0.000 0.908 31 P CB -0.471 31.222 31.700 -0.013 0.000 1.893 32 L N -2.972 118.239 121.223 -0.021 0.000 2.301 32 L HA 0.958 5.298 4.340 -0.000 0.000 0.264 32 L C -0.390 176.469 176.870 -0.019 0.000 1.016 32 L CA -1.573 53.256 54.840 -0.019 0.000 0.821 32 L CB 1.015 43.060 42.059 -0.022 0.000 1.346 32 L HN -0.237 nan 8.230 nan 0.000 0.429 33 A N 2.159 124.970 122.820 -0.015 0.000 2.323 33 A HA 0.736 5.056 4.320 -0.000 0.000 0.305 33 A C -0.895 176.680 177.584 -0.015 0.000 1.275 33 A CA -0.306 51.722 52.037 -0.015 0.000 0.804 33 A CB 0.426 19.419 19.000 -0.012 0.000 1.152 33 A HN 0.826 nan 8.150 nan 0.000 0.487 34 L N 1.550 122.760 121.223 -0.021 0.000 2.344 34 L HA 0.802 5.142 4.340 -0.000 0.000 0.272 34 L C -0.333 176.523 176.870 -0.023 0.000 1.035 34 L CA -0.407 54.419 54.840 -0.023 0.000 0.807 34 L CB 1.748 43.788 42.059 -0.032 0.000 1.237 34 L HN 0.764 nan 8.230 nan 0.000 0.442 35 E N 2.518 122.703 120.200 -0.025 0.000 2.343 35 E HA 0.479 4.829 4.350 -0.000 0.000 0.278 35 E C -1.481 175.094 176.600 -0.042 0.000 0.910 35 E CA -0.352 56.030 56.400 -0.030 0.000 0.757 35 E CB 2.169 31.854 29.700 -0.024 0.000 1.218 35 E HN 0.387 nan 8.360 nan 0.000 0.435 36 I N 2.003 122.544 120.570 -0.050 0.000 2.330 36 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 36 I C -0.420 175.646 176.117 -0.085 0.000 1.001 36 I CA -0.506 60.754 61.300 -0.067 0.000 1.193 36 I CB 1.670 39.637 38.000 -0.056 0.000 1.345 36 I HN 0.236 nan 8.210 nan 0.000 0.461 37 T N 7.080 121.559 114.554 -0.125 0.000 2.779 37 T HA 0.408 4.758 4.350 -0.000 0.000 0.280 37 T C -2.518 172.055 174.700 -0.212 0.000 0.987 37 T CA -1.515 60.489 62.100 -0.160 0.000 0.966 37 T CB 1.544 70.289 68.868 -0.205 0.000 0.933 37 T HN 0.243 nan 8.240 nan 0.000 0.442 38 P HA 0.277 nan 4.420 nan 0.000 0.274 38 P C 0.391 177.619 177.300 -0.120 0.000 1.231 38 P CA -0.585 62.453 63.100 -0.102 0.000 0.790 38 P CB 0.518 32.217 31.700 -0.003 0.000 0.951 39 F N 0.753 120.705 119.950 0.003 0.000 2.046 39 F HA -0.266 4.261 4.527 0.000 0.000 0.297 39 F C 2.693 178.528 175.800 0.059 0.000 1.123 39 F CA 2.663 60.681 58.000 0.029 0.000 1.199 39 F CB -1.618 37.410 39.000 0.045 0.000 0.972 39 F HN 0.304 nan 8.300 nan 0.000 0.474 40 S N -0.508 115.358 115.700 0.276 0.000 2.428 40 S HA -0.326 4.144 4.470 -0.000 0.000 0.240 40 S C 1.574 176.336 174.600 0.270 0.000 1.036 40 S CA 1.821 60.161 58.200 0.233 0.000 1.009 40 S CB -0.753 62.549 63.200 0.169 0.000 0.803 40 S HN 0.659 nan 8.310 nan 0.000 0.486 41 E N -0.366 119.910 120.200 0.126 0.000 2.451 41 E HA 0.207 4.557 4.350 -0.000 0.000 0.194 41 E C 1.180 177.693 176.600 -0.145 0.000 1.027 41 E CA -0.242 56.151 56.400 -0.013 0.000 0.914 41 E CB 0.033 29.698 29.700 -0.059 0.000 1.054 41 E HN 0.425 nan 8.360 nan 0.000 0.461 42 L N 1.432 122.633 121.223 -0.037 0.000 2.095 42 L HA -0.057 4.283 4.340 -0.000 0.000 0.204 42 L C 2.158 178.972 176.870 -0.094 0.000 1.080 42 L CA 1.262 55.980 54.840 -0.204 0.000 0.759 42 L CB -0.637 41.337 42.059 -0.142 0.000 0.914 42 L HN 0.455 nan 8.230 nan 0.000 0.439 43 W N -0.446 120.847 121.300 -0.011 0.000 2.338 43 W HA -0.216 4.443 4.660 -0.000 0.000 0.304 43 W C 1.620 178.172 176.519 0.054 0.000 1.212 43 W CA 0.814 58.190 57.345 0.051 0.000 1.264 43 W CB -1.432 28.059 29.460 0.051 0.000 1.142 43 W HN 0.126 nan 8.180 nan 0.000 0.512 44 L N 1.213 121.901 121.223 -0.892 0.000 2.549 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.229 44 L C 2.520 179.195 176.870 -0.325 0.000 1.158 44 L CA 1.127 55.465 54.840 -0.836 0.000 0.842 44 L CB -0.504 40.946 42.059 -1.015 0.000 0.952 44 L HN -0.108 nan 8.230 nan 0.000 0.452 45 E N -0.524 119.570 120.200 -0.176 0.000 2.364 45 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 45 E C 1.702 178.440 176.600 0.230 0.000 0.990 45 E CA 0.152 56.549 56.400 -0.006 0.000 0.886 45 E CB 0.299 29.936 29.700 -0.105 0.000 0.866 45 E HN 0.459 nan 8.360 nan 0.000 0.493 46 E N 1.507 121.883 120.200 0.294 0.000 2.055 46 E HA -0.156 4.194 4.350 -0.000 0.000 0.209 46 E C 0.438 177.112 176.600 0.124 0.000 1.036 46 E CA 1.137 57.728 56.400 0.318 0.000 0.849 46 E CB 0.099 29.955 29.700 0.260 0.000 0.767 46 E HN 0.057 nan 8.360 nan 0.000 0.461 47 N N 1.281 120.031 118.700 0.082 0.000 3.324 47 N HA 0.102 4.842 4.740 -0.000 0.000 0.302 47 N C -1.035 174.486 175.510 0.018 0.000 1.360 47 N CA 0.186 53.259 53.050 0.038 0.000 1.190 47 N CB 0.795 39.308 38.487 0.044 0.000 1.462 47 N HN 0.080 nan 8.380 nan 0.000 0.532 48 K N 0.207 120.620 120.400 0.021 0.000 2.340 48 K HA 0.387 4.707 4.320 -0.000 0.000 0.244 48 K C -1.682 174.919 176.600 0.000 0.000 0.973 48 K CA -1.787 54.504 56.287 0.007 0.000 0.828 48 K CB 2.212 34.718 32.500 0.009 0.000 1.226 48 K HN -0.152 nan 8.250 nan 0.000 0.437 49 P HA -0.176 nan 4.420 nan 0.000 0.215 49 P C 0.854 178.148 177.300 -0.010 0.000 1.157 49 P CA 1.104 64.197 63.100 -0.012 0.000 0.859 49 P CB 0.237 31.931 31.700 -0.011 0.000 0.786 50 E N 0.129 120.328 120.200 -0.003 0.000 2.118 50 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 50 E C 1.775 178.382 176.600 0.012 0.000 0.992 50 E CA 1.383 57.784 56.400 0.002 0.000 0.804 50 E CB -1.561 28.141 29.700 0.002 0.000 0.741 50 E HN 0.140 nan 8.360 nan 0.000 0.458 51 S N 0.821 116.538 115.700 0.029 0.000 2.440 51 S HA -0.089 4.381 4.470 -0.000 0.000 0.238 51 S C 1.834 176.418 174.600 -0.027 0.000 1.010 51 S CA 0.958 59.189 58.200 0.052 0.000 0.972 51 S CB -0.223 63.047 63.200 0.118 0.000 0.774 51 S HN 0.277 nan 8.310 nan 0.000 0.501 52 R N 0.497 120.972 120.500 -0.042 0.000 2.193 52 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 52 R C 2.045 178.319 176.300 -0.044 0.000 1.055 52 R CA 0.733 56.793 56.100 -0.066 0.000 0.995 52 R CB -0.118 30.144 30.300 -0.063 0.000 0.893 52 R HN 0.219 nan 8.270 nan 0.000 0.459 53 S N 0.733 116.420 115.700 -0.022 0.000 2.481 53 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 53 S C 0.742 175.340 174.600 -0.004 0.000 0.996 53 S CA 0.249 58.442 58.200 -0.013 0.000 0.942 53 S CB -0.006 63.190 63.200 -0.006 0.000 0.768 53 S HN 0.184 nan 8.310 nan 0.000 0.520 54 I N 2.728 123.300 120.570 0.003 0.000 2.752 54 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 54 I C 1.349 177.477 176.117 0.017 0.000 1.180 54 I CA 0.301 61.616 61.300 0.025 0.000 1.404 54 I CB 0.372 38.411 38.000 0.064 0.000 1.389 54 I HN 0.285 nan 8.210 nan 0.000 0.549 55 Q N 5.290 125.103 119.800 0.022 0.000 2.349 55 Q HA 0.206 4.546 4.340 -0.000 0.000 0.209 55 Q C 0.544 176.568 176.000 0.040 0.000 0.920 55 Q CA 0.648 56.465 55.803 0.023 0.000 0.901 55 Q CB 0.706 29.454 28.738 0.016 0.000 1.021 55 Q HN 0.694 nan 8.270 nan 0.000 0.519 56 M N 1.266 120.894 119.600 0.048 0.000 2.326 56 M HA 0.401 4.881 4.480 -0.000 0.000 0.306 56 M C -1.942 174.405 176.300 0.079 0.000 1.054 56 M CA -0.522 54.814 55.300 0.061 0.000 0.922 56 M CB 1.673 34.299 32.600 0.044 0.000 1.632 56 M HN 0.017 nan 8.290 nan 0.000 0.436 57 L N 5.108 126.397 121.223 0.111 0.000 2.307 57 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 57 L C -1.004 175.906 176.870 0.066 0.000 1.023 57 L CA -0.947 53.969 54.840 0.127 0.000 0.810 57 L CB 1.965 44.175 42.059 0.252 0.000 1.231 57 L HN 0.450 nan 8.230 nan 0.000 0.423 58 V N 5.150 125.077 119.914 0.022 0.000 2.334 58 V HA 0.345 4.465 4.120 -0.000 0.000 0.281 58 V C -0.002 176.068 176.094 -0.040 0.000 1.016 58 V CA -0.334 61.957 62.300 -0.014 0.000 0.832 58 V CB 1.587 33.396 31.823 -0.024 0.000 0.999 58 V HN 0.473 nan 8.190 nan 0.000 0.439 59 I N 4.291 124.815 120.570 -0.076 0.000 2.291 59 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 59 I C 0.296 176.439 176.117 0.043 0.000 1.050 59 I CA -0.098 61.173 61.300 -0.048 0.000 1.245 59 I CB 0.907 38.718 38.000 -0.316 0.000 1.405 59 I HN 0.457 nan 8.210 nan 0.000 0.478 60 D N 5.206 125.681 120.400 0.126 0.000 2.344 60 D HA -0.073 4.567 4.640 -0.000 0.000 0.253 60 D C 0.588 176.999 176.300 0.185 0.000 1.255 60 D CA 0.174 54.256 54.000 0.138 0.000 0.894 60 D CB 0.450 41.319 40.800 0.114 0.000 1.067 60 D HN 0.445 nan 8.370 nan 0.000 0.492 61 Y N 2.490 122.799 120.300 0.014 0.000 2.571 61 Y HA -0.141 4.409 4.550 -0.000 0.000 0.294 61 Y C 2.328 178.230 175.900 0.003 0.000 1.141 61 Y CA 1.250 59.349 58.100 -0.003 0.000 1.308 61 Y CB 0.220 38.657 38.460 -0.037 0.000 1.002 61 Y HN 0.461 nan 8.280 nan 0.000 0.551 62 S N -0.644 115.117 115.700 0.102 0.000 2.414 62 S HA -0.045 4.425 4.470 -0.000 0.000 0.227 62 S C 1.446 176.040 174.600 -0.011 0.000 1.022 62 S CA 0.488 58.717 58.200 0.048 0.000 0.958 62 S CB -0.094 63.145 63.200 0.065 0.000 0.797 62 S HN 0.254 nan 8.310 nan 0.000 0.493 63 R N 0.822 121.329 120.500 0.012 0.000 2.702 63 R HA 0.489 4.829 4.340 -0.000 0.000 0.314 63 R C -0.405 175.793 176.300 -0.170 0.000 1.152 63 R CA -0.136 55.969 56.100 0.008 0.000 1.097 63 R CB -0.541 29.846 30.300 0.144 0.000 1.343 63 R HN 0.479 nan 8.270 nan 0.000 0.575 64 I N 1.220 121.591 120.570 -0.333 0.000 2.460 64 I HA 0.213 4.383 4.170 -0.000 0.000 0.298 64 I C -0.280 175.573 176.117 -0.441 0.000 0.989 64 I CA -0.329 60.597 61.300 -0.623 0.000 1.173 64 I CB 1.475 39.055 38.000 -0.700 0.000 1.338 64 I HN 0.121 nan 8.210 nan 0.000 0.456 65 S N 3.074 118.519 115.700 -0.424 0.000 2.595 65 S HA 0.405 4.875 4.470 -0.000 0.000 0.281 65 S C -0.299 174.179 174.600 -0.202 0.000 1.117 65 S CA -0.826 57.225 58.200 -0.248 0.000 0.873 65 S CB 1.732 64.828 63.200 -0.174 0.000 1.108 65 S HN 0.579 nan 8.310 nan 0.000 0.477 66 D N 0.812 121.137 120.400 -0.125 0.000 2.312 66 D HA 0.021 4.661 4.640 -0.000 0.000 0.211 66 D C 0.757 177.031 176.300 -0.043 0.000 0.964 66 D CA 0.823 54.779 54.000 -0.073 0.000 0.877 66 D CB -0.147 40.628 40.800 -0.042 0.000 0.924 66 D HN 0.525 nan 8.370 nan 0.000 0.515 67 D N -0.206 120.160 120.400 -0.057 0.000 2.117 67 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 67 D C 1.849 178.144 176.300 -0.007 0.000 0.982 67 D CA 0.786 54.764 54.000 -0.036 0.000 0.828 67 D CB 0.055 40.831 40.800 -0.039 0.000 0.967 67 D HN 0.233 nan 8.370 nan 0.000 0.464 68 V N -1.175 118.728 119.914 -0.019 0.000 3.421 68 V HA 0.230 4.350 4.120 -0.000 0.000 0.316 68 V C 1.730 177.897 176.094 0.123 0.000 1.347 68 V CA 0.099 62.437 62.300 0.063 0.000 1.183 68 V CB -0.593 31.267 31.823 0.062 0.000 1.092 68 V HN 0.035 nan 8.190 nan 0.000 0.433 69 L N 0.085 121.353 121.223 0.075 0.000 2.145 69 L HA -0.001 4.339 4.340 -0.000 0.000 0.201 69 L C 2.785 179.789 176.870 0.223 0.000 1.075 69 L CA 1.804 56.712 54.840 0.112 0.000 0.773 69 L CB -0.482 41.588 42.059 0.019 0.000 0.936 69 L HN 0.441 nan 8.230 nan 0.000 0.451 70 T N -0.962 113.713 114.554 0.202 0.000 2.821 70 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 70 T C 1.327 176.151 174.700 0.205 0.000 1.046 70 T CA 1.788 64.029 62.100 0.234 0.000 1.139 70 T CB -0.166 68.800 68.868 0.163 0.000 0.871 70 T HN 0.233 nan 8.240 nan 0.000 0.454 71 D N -0.718 119.804 120.400 0.203 0.000 2.221 71 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 71 D C 1.384 177.881 176.300 0.330 0.000 0.982 71 D CA 0.910 55.052 54.000 0.237 0.000 0.857 71 D CB -0.178 40.767 40.800 0.241 0.000 0.934 71 D HN 0.585 nan 8.370 nan 0.000 0.475 72 Y N 1.032 121.489 120.300 0.261 0.000 2.177 72 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 72 Y C 2.435 178.527 175.900 0.320 0.000 1.117 72 Y CA 1.780 60.088 58.100 0.347 0.000 1.114 72 Y CB -0.555 38.129 38.460 0.372 0.000 1.017 72 Y HN -0.006 nan 8.280 nan 0.000 0.505 73 S N -0.132 115.709 115.700 0.235 0.000 2.387 73 S HA -0.286 4.184 4.470 -0.000 0.000 0.230 73 S C 2.167 176.787 174.600 0.032 0.000 1.035 73 S CA 1.714 59.961 58.200 0.079 0.000 1.014 73 S CB -1.426 61.837 63.200 0.104 0.000 0.836 73 S HN 0.655 nan 8.310 nan 0.000 0.466 74 S N 1.669 117.427 115.700 0.098 0.000 2.371 74 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 74 S C 1.646 176.307 174.600 0.103 0.000 1.029 74 S CA 0.852 59.121 58.200 0.115 0.000 0.978 74 S CB -1.069 62.209 63.200 0.131 0.000 0.833 74 S HN 0.542 nan 8.310 nan 0.000 0.466 75 F N 2.615 122.554 119.950 -0.019 0.000 2.126 75 F HA 0.007 4.533 4.527 -0.000 0.000 0.299 75 F C 2.355 178.085 175.800 -0.116 0.000 1.096 75 F CA 1.929 59.901 58.000 -0.047 0.000 1.255 75 F CB -0.328 38.658 39.000 -0.024 0.000 0.997 75 F HN 0.181 nan 8.300 nan 0.000 0.479 76 K N -0.911 119.216 120.400 -0.454 0.000 2.021 76 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 76 K C 2.277 178.705 176.600 -0.287 0.000 1.047 76 K CA 1.429 57.413 56.287 -0.504 0.000 0.943 76 K CB -0.630 31.630 32.500 -0.400 0.000 0.725 76 K HN 0.471 nan 8.250 nan 0.000 0.439 77 H N 1.057 120.004 119.070 -0.206 0.000 2.319 77 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 77 H C 1.860 177.107 175.328 -0.135 0.000 1.097 77 H CA 2.251 58.226 56.048 -0.123 0.000 1.285 77 H CB -0.027 29.695 29.762 -0.066 0.000 1.368 77 H HN 0.136 nan 8.280 nan 0.000 0.495 78 I N 0.180 120.593 120.570 -0.262 0.000 2.142 78 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 78 I C 2.447 178.383 176.117 -0.302 0.000 1.078 78 I CA 1.837 62.975 61.300 -0.269 0.000 1.343 78 I CB -1.202 36.741 38.000 -0.095 0.000 1.046 78 I HN 0.546 nan 8.210 nan 0.000 0.405 79 S N -0.145 115.320 115.700 -0.392 0.000 2.502 79 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 79 S C 1.084 175.500 174.600 -0.305 0.000 1.061 79 S CA 0.137 58.125 58.200 -0.354 0.000 0.935 79 S CB -0.216 62.732 63.200 -0.421 0.000 0.809 79 S HN 0.542 nan 8.310 nan 0.000 0.510 80 C N 0.379 119.468 119.300 -0.353 0.000 3.482 80 C HA 0.594 5.054 4.460 -0.000 0.000 0.208 80 C C -1.910 172.991 174.990 -0.149 0.000 1.306 80 C CA -1.578 57.316 59.018 -0.207 0.000 1.254 80 C CB 0.362 28.005 27.740 -0.162 0.000 1.832 80 C HN 0.221 nan 8.230 nan 0.000 0.554 81 P HA -0.064 nan 4.420 nan 0.000 0.217 81 P C 0.791 178.086 177.300 -0.009 0.000 1.150 81 P CA 1.697 64.754 63.100 -0.071 0.000 0.832 81 P CB 0.277 31.923 31.700 -0.090 0.000 0.787 82 D N -0.531 119.857 120.400 -0.019 0.000 2.340 82 D HA 0.156 4.796 4.640 -0.000 0.000 0.220 82 D C 0.933 177.245 176.300 0.020 0.000 1.039 82 D CA 0.112 54.114 54.000 0.004 0.000 0.866 82 D CB -0.094 40.700 40.800 -0.009 0.000 0.913 82 D HN 0.116 nan 8.370 nan 0.000 0.523 83 A N 1.023 123.857 122.820 0.023 0.000 2.386 83 A HA 0.177 4.497 4.320 -0.000 0.000 0.248 83 A C 0.640 178.275 177.584 0.084 0.000 1.082 83 A CA -0.204 51.861 52.037 0.047 0.000 0.789 83 A CB 0.539 19.567 19.000 0.048 0.000 1.025 83 A HN -0.048 nan 8.150 nan 0.000 0.490 84 K N 0.952 121.402 120.400 0.084 0.000 2.180 84 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 84 K C -0.522 176.160 176.600 0.136 0.000 1.014 84 K CA 0.113 56.462 56.287 0.103 0.000 0.913 84 K CB 0.552 33.101 32.500 0.082 0.000 1.008 84 K HN 0.742 nan 8.250 nan 0.000 0.490 85 E N 0.693 120.982 120.200 0.149 0.000 2.248 85 E HA 0.360 4.710 4.350 -0.000 0.000 0.267 85 E C -1.358 175.275 176.600 0.055 0.000 0.877 85 E CA -0.886 55.594 56.400 0.133 0.000 0.759 85 E CB 2.261 32.104 29.700 0.238 0.000 1.182 85 E HN 0.099 nan 8.360 nan 0.000 0.418 86 V N 4.038 123.954 119.914 0.003 0.000 2.447 86 V HA 0.250 4.370 4.120 -0.000 0.000 0.292 86 V C -0.336 175.729 176.094 -0.049 0.000 1.021 86 V CA -0.912 61.403 62.300 0.024 0.000 0.850 86 V CB 1.103 32.995 31.823 0.115 0.000 1.005 86 V HN 0.630 nan 8.190 nan 0.000 0.426 87 I N 6.232 126.731 120.570 -0.118 0.000 2.529 87 I HA 0.430 4.600 4.170 -0.000 0.000 0.284 87 I C 0.226 176.351 176.117 0.013 0.000 1.082 87 I CA 0.261 61.461 61.300 -0.167 0.000 1.406 87 I CB 0.892 38.700 38.000 -0.321 0.000 1.405 87 I HN 0.679 nan 8.210 nan 0.000 0.548 88 I N 1.955 122.543 120.570 0.029 0.000 3.042 88 I HA 0.521 4.691 4.170 -0.000 0.000 0.310 88 I C 0.184 176.341 176.117 0.067 0.000 1.117 88 I CA -0.876 60.472 61.300 0.080 0.000 1.003 88 I CB 1.890 39.910 38.000 0.033 0.000 1.228 88 I HN 0.649 nan 8.210 nan 0.000 0.443 89 N N 0.384 119.131 118.700 0.078 0.000 2.714 89 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 89 N C -0.144 175.422 175.510 0.093 0.000 1.117 89 N CA 0.854 53.960 53.050 0.092 0.000 0.719 89 N CB -1.191 37.353 38.487 0.095 0.000 1.081 89 N HN 0.761 nan 8.380 nan 0.000 0.557 90 C N 0.982 120.266 119.300 -0.028 0.000 2.585 90 C HA 0.342 4.802 4.460 -0.000 0.000 0.406 90 C C -1.839 173.135 174.990 -0.027 0.000 1.312 90 C CA -1.695 57.214 59.018 -0.181 0.000 1.924 90 C CB -0.061 27.346 27.740 -0.556 0.000 2.578 90 C HN 0.205 nan 8.230 nan 0.000 0.580 91 P HA 0.092 nan 4.420 nan 0.000 0.267 91 P C 0.057 177.457 177.300 0.167 0.000 1.200 91 P CA 0.440 63.601 63.100 0.101 0.000 0.772 91 P CB 0.472 32.224 31.700 0.087 0.000 0.855 92 Q N 1.802 121.705 119.800 0.171 0.000 2.230 92 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 92 Q C 0.895 176.935 176.000 0.067 0.000 0.963 92 Q CA 1.663 57.561 55.803 0.159 0.000 0.866 92 Q CB -0.292 28.477 28.738 0.051 0.000 0.931 92 Q HN 0.502 nan 8.270 nan 0.000 0.452 93 D N -1.394 119.019 120.400 0.022 0.000 2.363 93 D HA 0.006 4.646 4.640 -0.000 0.000 0.214 93 D C 0.432 176.669 176.300 -0.105 0.000 1.093 93 D CA -0.330 53.646 54.000 -0.040 0.000 0.837 93 D CB -0.369 40.418 40.800 -0.022 0.000 0.948 93 D HN 0.260 nan 8.370 nan 0.000 0.507 94 I N 1.103 121.607 120.570 -0.109 0.000 2.993 94 I HA -0.137 4.033 4.170 -0.000 0.000 0.301 94 I C 0.430 176.345 176.117 -0.337 0.000 1.229 94 I CA 0.373 61.568 61.300 -0.174 0.000 1.435 94 I CB 0.629 38.512 38.000 -0.194 0.000 1.328 94 I HN 0.033 nan 8.210 nan 0.000 0.584 95 E N 6.599 126.650 120.200 -0.249 0.000 2.070 95 E HA 0.022 4.372 4.350 -0.000 0.000 0.282 95 E C 0.752 177.167 176.600 -0.308 0.000 1.104 95 E CA -0.492 55.744 56.400 -0.274 0.000 0.876 95 E CB 0.478 30.080 29.700 -0.164 0.000 1.055 95 E HN 0.601 nan 8.360 nan 0.000 0.401 96 H N 4.405 123.359 119.070 -0.193 0.000 2.390 96 H HA -0.155 4.401 4.556 -0.000 0.000 0.298 96 H C 1.355 176.308 175.328 -0.626 0.000 1.106 96 H CA 1.370 57.245 56.048 -0.288 0.000 1.297 96 H CB 0.218 29.859 29.762 -0.201 0.000 1.375 96 H HN 0.509 nan 8.280 nan 0.000 0.509 97 K N 0.790 120.844 120.400 -0.577 0.000 2.089 97 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 97 K C 2.253 178.379 176.600 -0.789 0.000 1.048 97 K CA 1.155 56.840 56.287 -1.003 0.000 0.926 97 K CB -0.314 31.893 32.500 -0.489 0.000 0.714 97 K HN 0.242 nan 8.250 nan 0.000 0.448 98 L N 1.038 122.027 121.223 -0.390 0.000 2.447 98 L HA -0.159 4.181 4.340 -0.000 0.000 0.225 98 L C 2.079 178.892 176.870 -0.096 0.000 1.148 98 L CA 0.678 55.403 54.840 -0.191 0.000 0.808 98 L CB -0.498 41.520 42.059 -0.068 0.000 0.928 98 L HN 0.226 nan 8.230 nan 0.000 0.448 99 L N -1.789 119.334 121.223 -0.166 0.000 2.416 99 L HA -0.015 4.325 4.340 -0.000 0.000 0.216 99 L C 2.240 179.335 176.870 0.374 0.000 1.098 99 L CA 0.116 55.066 54.840 0.184 0.000 0.840 99 L CB -0.181 41.941 42.059 0.105 0.000 0.981 99 L HN 0.156 nan 8.230 nan 0.000 0.462 100 F N 1.212 121.205 119.950 0.072 0.000 2.250 100 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 100 F C 2.412 178.282 175.800 0.118 0.000 1.077 100 F CA 0.937 59.015 58.000 0.129 0.000 1.348 100 F CB -1.073 37.961 39.000 0.055 0.000 1.040 100 F HN 0.198 nan 8.300 nan 0.000 0.509 101 K N -0.193 120.262 120.400 0.091 0.000 2.442 101 K HA -0.206 4.114 4.320 -0.000 0.000 0.200 101 K C -0.292 176.167 176.600 -0.235 0.000 1.045 101 K CA 1.042 57.226 56.287 -0.172 0.000 0.937 101 K CB -0.708 31.548 32.500 -0.407 0.000 0.757 101 K HN 0.241 nan 8.250 nan 0.000 0.474 102 W N 1.853 123.299 121.300 0.244 0.000 2.317 102 W HA 0.357 5.017 4.660 -0.000 0.000 0.327 102 W C -0.068 176.612 176.519 0.268 0.000 1.036 102 W CA -1.048 56.453 57.345 0.259 0.000 1.419 102 W CB 0.494 30.092 29.460 0.230 0.000 1.253 102 W HN 0.017 nan 8.180 nan 0.000 0.392 103 N N 1.423 120.358 118.700 0.392 0.000 2.494 103 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 103 N C 0.789 176.443 175.510 0.239 0.000 1.076 103 N CA 0.460 53.678 53.050 0.280 0.000 0.908 103 N CB 0.095 38.699 38.487 0.195 0.000 0.967 103 N HN 0.415 nan 8.380 nan 0.000 0.449 104 N N 0.781 119.649 118.700 0.280 0.000 2.351 104 N HA 0.066 4.806 4.740 -0.000 0.000 0.254 104 N C -0.874 174.761 175.510 0.207 0.000 1.241 104 N CA -0.273 52.897 53.050 0.200 0.000 0.883 104 N CB 0.679 39.266 38.487 0.166 0.000 1.202 104 N HN 0.093 nan 8.380 nan 0.000 0.512 105 L N 1.600 122.987 121.223 0.274 0.000 2.559 105 L HA 0.018 4.357 4.340 -0.000 0.000 0.274 105 L C 1.113 178.072 176.870 0.148 0.000 1.205 105 L CA 0.488 55.469 54.840 0.235 0.000 0.907 105 L CB 0.730 42.996 42.059 0.346 0.000 1.153 105 L HN 0.129 nan 8.230 nan 0.000 0.490 106 A N 3.493 126.383 122.820 0.117 0.000 2.055 106 A HA 0.686 5.006 4.320 -0.000 0.000 0.205 106 A C 0.793 178.443 177.584 0.110 0.000 1.235 106 A CA 0.704 52.800 52.037 0.098 0.000 0.822 106 A CB -0.107 18.952 19.000 0.098 0.000 0.903 106 A HN 0.910 nan 8.150 nan 0.000 0.473 107 G N -2.031 106.830 108.800 0.102 0.000 2.506 107 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 107 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 107 G C -1.986 172.902 174.900 -0.020 0.000 1.425 107 G CA -0.086 45.056 45.100 0.070 0.000 0.788 107 G HN 0.565 nan 8.290 nan 0.000 0.490 108 V N 0.129 119.946 119.914 -0.162 0.000 2.711 108 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 108 V C -1.356 174.495 176.094 -0.405 0.000 1.097 108 V CA -0.615 61.538 62.300 -0.245 0.000 0.906 108 V CB 1.513 33.183 31.823 -0.255 0.000 1.015 108 V HN 0.637 nan 8.190 nan 0.000 0.427 109 F N 3.205 123.085 119.950 -0.117 0.000 2.522 109 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 109 F C -0.245 175.471 175.800 -0.140 0.000 1.077 109 F CA -0.696 57.318 58.000 0.024 0.000 0.944 109 F CB 1.703 40.724 39.000 0.036 0.000 1.175 109 F HN 0.352 nan 8.300 nan 0.000 0.468 110 Y N 1.608 122.052 120.300 0.240 0.000 2.488 110 Y HA 0.341 4.891 4.550 0.000 0.000 0.325 110 Y C 1.330 177.302 175.900 0.120 0.000 1.204 110 Y CA -0.744 57.435 58.100 0.132 0.000 1.229 110 Y CB 1.119 39.635 38.460 0.093 0.000 1.274 110 Y HN 0.588 nan 8.280 nan 0.000 0.493 111 I N 1.034 121.750 120.570 0.242 0.000 2.399 111 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 111 I C 0.275 176.474 176.117 0.136 0.000 1.146 111 I CA 1.772 63.164 61.300 0.153 0.000 1.412 111 I CB 0.007 38.083 38.000 0.125 0.000 1.076 111 I HN 0.724 nan 8.210 nan 0.000 0.432 112 D N -1.203 119.292 120.400 0.158 0.000 2.980 112 D HA 0.214 4.854 4.640 -0.000 0.000 0.333 112 D C -0.588 175.795 176.300 0.138 0.000 1.356 112 D CA -0.499 53.572 54.000 0.118 0.000 0.847 112 D CB -0.262 40.589 40.800 0.084 0.000 1.122 112 D HN 0.003 nan 8.370 nan 0.000 0.475 113 D N 0.892 121.402 120.400 0.183 0.000 2.210 113 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 113 D C 0.100 176.470 176.300 0.118 0.000 1.062 113 D CA -0.297 53.820 54.000 0.196 0.000 0.891 113 D CB 1.291 42.288 40.800 0.329 0.000 1.186 113 D HN 0.301 nan 8.370 nan 0.000 0.432 114 D N 0.323 120.778 120.400 0.091 0.000 2.387 114 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 114 D C 1.147 177.452 176.300 0.008 0.000 1.141 114 D CA -0.517 53.509 54.000 0.043 0.000 0.987 114 D CB 0.701 41.523 40.800 0.037 0.000 1.116 114 D HN 0.049 nan 8.370 nan 0.000 0.491 115 M N 0.262 119.848 119.600 -0.024 0.000 2.446 115 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 115 M C 0.537 176.795 176.300 -0.070 0.000 1.066 115 M CA 1.001 56.260 55.300 -0.069 0.000 1.087 115 M CB -0.611 31.951 32.600 -0.064 0.000 1.406 115 M HN 0.476 nan 8.290 nan 0.000 0.459 116 D N -0.155 120.227 120.400 -0.029 0.000 2.117 116 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 116 D C 1.862 178.148 176.300 -0.022 0.000 0.982 116 D CA 1.420 55.407 54.000 -0.021 0.000 0.828 116 D CB -0.109 40.695 40.800 0.007 0.000 0.967 116 D HN 0.276 nan 8.370 nan 0.000 0.464 117 T N 1.235 115.802 114.554 0.022 0.000 2.737 117 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 117 T C 1.943 176.611 174.700 -0.055 0.000 1.038 117 T CA 0.505 62.647 62.100 0.069 0.000 1.144 117 T CB -0.335 68.672 68.868 0.233 0.000 0.866 117 T HN 0.035 nan 8.240 nan 0.000 0.434 118 L N 1.074 122.205 121.223 -0.152 0.000 2.079 118 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 118 L C 1.997 178.598 176.870 -0.449 0.000 1.081 118 L CA 1.531 56.021 54.840 -0.583 0.000 0.752 118 L CB -0.602 41.081 42.059 -0.626 0.000 0.896 118 L HN 0.166 nan 8.230 nan 0.000 0.433 119 I N -0.315 120.099 120.570 -0.260 0.000 2.286 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 119 I C 2.442 178.445 176.117 -0.190 0.000 1.104 119 I CA 1.269 62.450 61.300 -0.198 0.000 1.397 119 I CB -1.186 36.737 38.000 -0.127 0.000 1.072 119 I HN 0.417 nan 8.210 nan 0.000 0.417 120 K N 1.135 121.415 120.400 -0.200 0.000 1.978 120 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 120 K C 2.194 178.559 176.600 -0.392 0.000 1.049 120 K CA 1.965 58.121 56.287 -0.219 0.000 0.939 120 K CB -0.625 31.776 32.500 -0.165 0.000 0.721 120 K HN 0.280 nan 8.250 nan 0.000 0.441 121 G N 1.601 109.886 108.800 -0.858 0.000 2.649 121 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 121 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 121 G C 1.457 176.241 174.900 -0.193 0.000 1.189 121 G CA 1.431 45.945 45.100 -0.978 0.000 0.777 121 G HN 0.257 nan 8.290 nan 0.000 0.602 122 M N 0.650 120.182 119.600 -0.113 0.000 2.149 122 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 122 M C 2.785 179.065 176.300 -0.034 0.000 1.064 122 M CA 1.145 56.415 55.300 -0.050 0.000 1.102 122 M CB -1.112 31.408 32.600 -0.134 0.000 1.369 122 M HN 0.246 nan 8.290 nan 0.000 0.408 123 S N 0.179 115.842 115.700 -0.061 0.000 2.383 123 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 123 S C 1.856 176.464 174.600 0.012 0.000 1.026 123 S CA 1.073 59.257 58.200 -0.026 0.000 0.981 123 S CB 0.036 63.215 63.200 -0.034 0.000 0.818 123 S HN 0.446 nan 8.310 nan 0.000 0.472 124 K N 0.692 121.112 120.400 0.033 0.000 2.097 124 K HA 0.042 4.362 4.320 -0.000 0.000 0.205 124 K C 1.847 178.503 176.600 0.093 0.000 1.050 124 K CA 1.147 57.490 56.287 0.094 0.000 0.938 124 K CB -0.244 32.373 32.500 0.195 0.000 0.718 124 K HN 0.391 nan 8.250 nan 0.000 0.442 125 I N 0.616 121.242 120.570 0.092 0.000 2.439 125 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 125 I C 1.717 177.868 176.117 0.057 0.000 1.139 125 I CA 0.629 61.984 61.300 0.091 0.000 1.438 125 I CB -0.120 37.951 38.000 0.118 0.000 1.085 125 I HN 0.035 nan 8.210 nan 0.000 0.427 126 L N 0.360 121.606 121.223 0.038 0.000 2.376 126 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 126 L C 2.264 179.149 176.870 0.024 0.000 1.133 126 L CA 1.473 56.327 54.840 0.024 0.000 0.816 126 L CB -0.637 41.427 42.059 0.008 0.000 0.933 126 L HN 0.251 nan 8.230 nan 0.000 0.449 127 Q N -0.893 118.926 119.800 0.032 0.000 2.403 127 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 127 Q C 0.017 176.035 176.000 0.031 0.000 0.932 127 Q CA 0.355 56.176 55.803 0.030 0.000 0.945 127 Q CB 0.289 29.049 28.738 0.036 0.000 1.045 127 Q HN 0.367 nan 8.270 nan 0.000 0.511 128 D N -0.350 120.072 120.400 0.037 0.000 3.044 128 D HA -0.114 4.526 4.640 -0.000 0.000 0.206 128 D C -0.356 175.967 176.300 0.038 0.000 1.053 128 D CA 0.886 54.906 54.000 0.033 0.000 0.990 128 D CB -0.810 40.003 40.800 0.021 0.000 1.078 128 D HN 0.465 nan 8.370 nan 0.000 0.433 129 E N -0.287 119.947 120.200 0.057 0.000 2.849 129 E HA 0.664 5.014 4.350 -0.000 0.000 0.257 129 E C 0.406 177.058 176.600 0.085 0.000 1.306 129 E CA -0.579 55.860 56.400 0.066 0.000 1.058 129 E CB 0.946 30.698 29.700 0.087 0.000 1.249 129 E HN 0.088 nan 8.360 nan 0.000 0.638 130 M N 0.419 120.074 119.600 0.091 0.000 2.591 130 M HA 0.263 4.743 4.480 -0.000 0.000 0.306 130 M C -1.170 175.231 176.300 0.169 0.000 1.190 130 M CA -0.573 54.792 55.300 0.110 0.000 0.889 130 M CB 2.711 35.339 32.600 0.046 0.000 1.728 130 M HN 0.537 nan 8.290 nan 0.000 0.458 131 W N 4.943 126.212 121.300 -0.052 0.000 1.844 131 W HA 0.489 5.149 4.660 0.000 0.000 0.310 131 W C -2.090 174.356 176.519 -0.121 0.000 0.760 131 W CA -0.351 56.928 57.345 -0.111 0.000 2.103 131 W CB 0.316 29.646 29.460 -0.218 0.000 2.217 131 W HN 0.533 nan 8.180 nan 0.000 0.408 132 L N 2.142 123.253 121.223 -0.187 0.000 2.325 132 L HA 0.337 4.677 4.340 -0.000 0.000 0.279 132 L C 1.266 177.985 176.870 -0.252 0.000 1.054 132 L CA -0.409 54.347 54.840 -0.140 0.000 0.804 132 L CB 1.355 43.417 42.059 0.004 0.000 1.200 132 L HN -0.171 nan 8.230 nan 0.000 0.436 133 T N 1.143 115.596 114.554 -0.169 0.000 2.791 133 T HA 0.005 4.355 4.350 -0.000 0.000 0.323 133 T C 1.427 176.036 174.700 -0.151 0.000 1.082 133 T CA 0.081 62.073 62.100 -0.179 0.000 1.084 133 T CB 0.575 69.385 68.868 -0.097 0.000 0.992 133 T HN 0.576 nan 8.240 nan 0.000 0.547 134 R N 0.770 121.180 120.500 -0.149 0.000 2.092 134 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 134 R C 2.344 178.580 176.300 -0.107 0.000 1.119 134 R CA 1.007 57.040 56.100 -0.111 0.000 0.970 134 R CB 0.005 30.247 30.300 -0.097 0.000 0.864 134 R HN 0.413 nan 8.270 nan 0.000 0.440 135 K N 0.637 120.951 120.400 -0.143 0.000 2.057 135 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 135 K C 2.024 178.418 176.600 -0.343 0.000 1.049 135 K CA 0.851 57.011 56.287 -0.210 0.000 0.931 135 K CB -0.440 31.934 32.500 -0.210 0.000 0.714 135 K HN 0.111 nan 8.250 nan 0.000 0.440 136 L N 1.157 122.172 121.223 -0.346 0.000 2.005 136 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 136 L C 2.199 179.086 176.870 0.027 0.000 1.072 136 L CA 2.035 56.723 54.840 -0.254 0.000 0.744 136 L CB -0.972 41.050 42.059 -0.061 0.000 0.895 136 L HN 0.136 nan 8.230 nan 0.000 0.433 137 A N -0.885 121.978 122.820 0.072 0.000 1.978 137 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 137 A C 2.325 179.976 177.584 0.111 0.000 1.170 137 A CA 1.961 54.084 52.037 0.142 0.000 0.636 137 A CB -0.788 18.237 19.000 0.041 0.000 0.810 137 A HN 0.734 nan 8.150 nan 0.000 0.448 138 Q N -1.037 118.780 119.800 0.029 0.000 2.172 138 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 138 Q C 1.601 177.638 176.000 0.061 0.000 0.964 138 Q CA 1.349 57.169 55.803 0.028 0.000 0.855 138 Q CB -0.063 28.668 28.738 -0.012 0.000 0.918 138 Q HN 0.545 nan 8.270 nan 0.000 0.444 139 E N -0.302 119.930 120.200 0.053 0.000 2.112 139 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 139 E C 1.595 178.347 176.600 0.254 0.000 0.979 139 E CA 0.692 57.172 56.400 0.134 0.000 0.814 139 E CB -0.240 29.505 29.700 0.075 0.000 0.762 139 E HN 0.429 nan 8.360 nan 0.000 0.460 140 Y N 1.278 121.684 120.300 0.176 0.000 2.049 140 Y HA -0.180 4.370 4.550 0.000 0.000 0.277 140 Y C 2.423 178.273 175.900 -0.083 0.000 1.143 140 Y CA 1.290 59.335 58.100 -0.091 0.000 1.115 140 Y CB -0.689 37.760 38.460 -0.019 0.000 0.975 140 Y HN -0.022 nan 8.280 nan 0.000 0.487 141 I N -1.078 119.610 120.570 0.196 0.000 2.151 141 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 141 I C 2.184 178.360 176.117 0.098 0.000 1.080 141 I CA 1.161 62.532 61.300 0.118 0.000 1.339 141 I CB -0.604 37.442 38.000 0.078 0.000 1.039 141 I HN 0.187 nan 8.210 nan 0.000 0.409 142 L N 0.348 121.632 121.223 0.102 0.000 2.046 142 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 142 L C 2.715 179.668 176.870 0.139 0.000 1.077 142 L CA 2.007 56.908 54.840 0.102 0.000 0.747 142 L CB -1.111 41.004 42.059 0.094 0.000 0.896 142 L HN 0.366 nan 8.230 nan 0.000 0.432 143 H N -1.789 117.288 119.070 0.011 0.000 2.326 143 H HA -0.203 4.353 4.556 -0.000 0.000 0.301 143 H C 2.087 177.361 175.328 -0.089 0.000 1.081 143 H CA 1.912 57.925 56.048 -0.058 0.000 1.334 143 H CB -0.539 29.154 29.762 -0.114 0.000 1.385 143 H HN 0.297 nan 8.280 nan 0.000 0.504 144 Y N 1.421 121.544 120.300 -0.295 0.000 2.200 144 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 144 Y C 2.967 178.817 175.900 -0.084 0.000 1.137 144 Y CA 1.652 59.550 58.100 -0.337 0.000 1.163 144 Y CB -0.504 37.739 38.460 -0.361 0.000 0.988 144 Y HN 0.357 nan 8.280 nan 0.000 0.518 145 R N 0.563 121.140 120.500 0.127 0.000 2.241 145 R HA -0.063 4.277 4.340 -0.000 0.000 0.224 145 R C 1.549 177.899 176.300 0.083 0.000 1.101 145 R CA 1.258 57.408 56.100 0.083 0.000 0.995 145 R CB -0.376 29.962 30.300 0.063 0.000 0.870 145 R HN 0.189 nan 8.270 nan 0.000 0.463 146 A N -0.117 122.771 122.820 0.114 0.000 2.308 146 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 146 A C 1.385 179.033 177.584 0.107 0.000 1.216 146 A CA 0.322 52.419 52.037 0.099 0.000 0.864 146 A CB 0.085 19.144 19.000 0.099 0.000 0.902 146 A HN 0.601 nan 8.150 nan 0.000 0.499 147 G N -0.365 108.512 108.800 0.129 0.000 2.175 147 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 147 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 147 G C -0.011 174.989 174.900 0.167 0.000 0.982 147 G CA 0.032 45.204 45.100 0.119 0.000 0.641 147 G HN 0.615 nan 8.290 nan 0.000 0.527 148 N N 0.495 119.348 118.700 0.255 0.000 2.444 148 N HA 0.482 5.222 4.740 -0.000 0.000 0.255 148 N C 1.131 176.929 175.510 0.481 0.000 1.255 148 N CA 0.526 53.772 53.050 0.326 0.000 0.933 148 N CB 1.013 39.649 38.487 0.249 0.000 1.143 148 N HN 0.514 nan 8.380 nan 0.000 0.453 149 S N 0.157 116.066 115.700 0.348 0.000 3.252 149 S HA 0.197 4.667 4.470 -0.000 0.000 0.175 149 S C 0.479 175.251 174.600 0.286 0.000 0.799 149 S CA -0.379 58.021 58.200 0.334 0.000 0.985 149 S CB -0.117 63.199 63.200 0.194 0.000 1.036 149 S HN 0.225 nan 8.310 nan 0.000 0.821 150 V N 2.480 122.479 119.914 0.142 0.000 3.133 150 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 150 V C -0.391 175.710 176.094 0.011 0.000 1.084 150 V CA -0.477 61.869 62.300 0.077 0.000 1.089 150 V CB 1.417 33.242 31.823 0.002 0.000 1.073 150 V HN 0.577 nan 8.190 nan 0.000 0.477 151 V N 1.610 121.511 119.914 -0.021 0.000 2.448 151 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 151 V C 0.206 176.236 176.094 -0.106 0.000 1.025 151 V CA -0.475 61.781 62.300 -0.073 0.000 0.859 151 V CB 1.197 32.977 31.823 -0.071 0.000 0.988 151 V HN 0.954 nan 8.190 nan 0.000 0.431 194 L N 0.514 121.634 121.223 -0.172 0.000 2.291 194 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 194 L C 2.129 178.591 176.870 -0.680 0.000 1.120 194 L CA 1.500 56.118 54.840 -0.369 0.000 0.799 194 L CB -0.294 41.584 42.059 -0.303 0.000 0.925 194 L HN 0.339 nan 8.230 nan 0.000 0.446 195 H N -0.055 118.665 119.070 -0.584 0.000 2.529 195 H HA -0.040 4.516 4.556 -0.000 0.000 0.277 195 H C 1.885 177.035 175.328 -0.296 0.000 0.999 195 H CA 1.103 56.798 56.048 -0.588 0.000 1.256 195 H CB 0.260 29.826 29.762 -0.327 0.000 1.402 195 H HN 0.224 nan 8.280 nan 0.000 0.566 196 N N -0.469 118.127 118.700 -0.173 0.000 2.354 196 N HA -0.075 4.665 4.740 -0.000 0.000 0.179 196 N C 1.480 176.908 175.510 -0.136 0.000 1.021 196 N CA 1.140 54.124 53.050 -0.110 0.000 0.887 196 N CB 0.310 38.798 38.487 0.003 0.000 0.974 196 N HN 0.337 nan 8.380 nan 0.000 0.437 197 V N -2.377 117.441 119.914 -0.160 0.000 3.623 197 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 197 V C 0.583 176.707 176.094 0.049 0.000 1.248 197 V CA 0.538 62.778 62.300 -0.099 0.000 1.156 197 V CB -0.894 30.855 31.823 -0.124 0.000 0.870 197 V HN -0.009 nan 8.190 nan 0.000 0.453 198 F N 2.485 122.258 119.950 -0.295 0.000 2.731 198 F HA 0.411 4.938 4.527 -0.000 0.000 0.304 198 F C 0.534 176.161 175.800 -0.288 0.000 1.133 198 F CA -0.842 56.976 58.000 -0.304 0.000 1.380 198 F CB -0.768 38.049 39.000 -0.305 0.000 1.079 198 F HN 0.424 nan 8.300 nan 0.000 0.550 199 K N -1.506 118.841 120.400 -0.088 0.000 2.570 199 K HA 0.294 4.614 4.320 -0.000 0.000 0.256 199 K C -0.741 175.789 176.600 -0.117 0.000 0.939 199 K CA -0.657 55.559 56.287 -0.119 0.000 0.833 199 K CB 0.910 33.348 32.500 -0.103 0.000 1.318 199 K HN -0.149 nan 8.250 nan 0.000 0.433 200 K N 2.398 122.726 120.400 -0.121 0.000 3.129 200 K HA 0.335 4.655 4.320 -0.000 0.000 0.241 200 K C 0.246 176.730 176.600 -0.194 0.000 1.239 200 K CA -0.040 56.172 56.287 -0.126 0.000 1.239 200 K CB -0.219 32.233 32.500 -0.081 0.000 1.347 200 K HN 0.574 nan 8.250 nan 0.000 0.435 201 I N 0.524 120.907 120.570 -0.311 0.000 2.716 201 I HA -0.156 4.014 4.170 -0.000 0.000 0.259 201 I C -0.193 175.718 176.117 -0.343 0.000 1.172 201 I CA 0.548 61.525 61.300 -0.538 0.000 1.478 201 I CB -0.122 37.362 38.000 -0.860 0.000 1.104 201 I HN 0.542 nan 8.210 nan 0.000 0.439 202 N N 0.476 119.032 118.700 -0.240 0.000 2.780 202 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 202 N C -0.109 175.273 175.510 -0.215 0.000 1.102 202 N CA 0.472 53.417 53.050 -0.175 0.000 0.697 202 N CB -0.805 37.615 38.487 -0.112 0.000 1.028 202 N HN 0.388 nan 8.380 nan 0.000 0.554 203 A N 0.324 122.937 122.820 -0.345 0.000 2.354 203 A HA 0.223 4.543 4.320 -0.000 0.000 0.281 203 A C 1.208 178.585 177.584 -0.345 0.000 1.174 203 A CA -0.149 51.589 52.037 -0.498 0.000 0.828 203 A CB 0.498 18.820 19.000 -1.130 0.000 1.099 203 A HN 0.307 nan 8.150 nan 0.000 0.516 204 K N 1.168 121.437 120.400 -0.218 0.000 2.366 204 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 204 K C 0.286 176.858 176.600 -0.047 0.000 1.044 204 K CA 1.172 57.388 56.287 -0.119 0.000 0.973 204 K CB -0.049 32.380 32.500 -0.119 0.000 0.767 204 K HN 0.951 nan 8.250 nan 0.000 0.475 205 N N -1.759 116.871 118.700 -0.115 0.000 3.449 205 N HA 0.016 4.756 4.740 -0.000 0.000 0.312 205 N C 0.204 175.667 175.510 -0.078 0.000 1.582 205 N CA -0.811 52.252 53.050 0.021 0.000 0.850 205 N CB 0.430 38.946 38.487 0.048 0.000 1.822 205 N HN -0.275 nan 8.380 nan 0.000 0.577 206 R N -0.885 119.696 120.500 0.135 0.000 2.073 206 R HA 0.089 4.429 4.340 -0.000 0.000 0.229 206 R C 1.580 177.884 176.300 0.007 0.000 1.120 206 R CA 0.928 57.122 56.100 0.156 0.000 0.967 206 R CB -0.507 29.917 30.300 0.206 0.000 0.862 206 R HN 0.471 nan 8.270 nan 0.000 0.436 207 L N 1.589 122.820 121.223 0.015 0.000 2.129 207 L HA -0.184 4.156 4.340 -0.000 0.000 0.212 207 L C 1.864 178.723 176.870 -0.017 0.000 1.087 207 L CA 1.819 56.668 54.840 0.015 0.000 0.757 207 L CB -0.302 41.781 42.059 0.040 0.000 0.896 207 L HN 0.295 nan 8.230 nan 0.000 0.434 208 Q N -1.527 118.222 119.800 -0.084 0.000 2.435 208 Q HA 0.023 4.363 4.340 -0.000 0.000 0.207 208 Q C 2.041 177.959 176.000 -0.137 0.000 0.956 208 Q CA 0.761 56.506 55.803 -0.096 0.000 0.917 208 Q CB 0.060 28.715 28.738 -0.137 0.000 0.997 208 Q HN 0.700 nan 8.270 nan 0.000 0.497 209 A N 1.052 123.731 122.820 -0.234 0.000 1.878 209 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 209 A C 2.062 179.701 177.584 0.093 0.000 1.192 209 A CA 0.647 52.583 52.037 -0.169 0.000 0.619 209 A CB -0.506 18.351 19.000 -0.238 0.000 0.837 209 A HN 0.400 nan 8.150 nan 0.000 0.446 210 L N -1.956 119.306 121.223 0.066 0.000 2.109 210 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 210 L C 2.110 179.012 176.870 0.054 0.000 1.086 210 L CA 1.333 56.221 54.840 0.081 0.000 0.760 210 L CB -0.699 41.390 42.059 0.050 0.000 0.910 210 L HN 0.239 nan 8.230 nan 0.000 0.437 211 I N -1.060 119.525 120.570 0.026 0.000 2.493 211 I HA -0.192 3.977 4.170 -0.000 0.000 0.254 211 I C 2.328 178.465 176.117 0.033 0.000 1.160 211 I CA 1.374 62.657 61.300 -0.028 0.000 1.445 211 I CB -0.338 37.631 38.000 -0.052 0.000 1.086 211 I HN 0.453 nan 8.210 nan 0.000 0.433 212 W N 1.908 123.165 121.300 -0.072 0.000 2.518 212 W HA -0.020 4.640 4.660 -0.000 0.000 0.273 212 W C 2.458 178.949 176.519 -0.046 0.000 1.247 212 W CA 1.208 58.517 57.345 -0.059 0.000 1.288 212 W CB 0.130 29.543 29.460 -0.078 0.000 1.107 212 W HN 0.061 nan 8.180 nan 0.000 0.586 213 A N 1.207 124.169 122.820 0.238 0.000 1.858 213 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 213 A C 1.968 179.479 177.584 -0.122 0.000 1.190 213 A CA 2.142 54.249 52.037 0.117 0.000 0.617 213 A CB -0.697 18.395 19.000 0.153 0.000 0.827 213 A HN 0.390 nan 8.150 nan 0.000 0.443 214 K N -0.679 119.662 120.400 -0.098 0.000 2.103 214 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 214 K C 0.840 177.345 176.600 -0.160 0.000 1.052 214 K CA 1.233 57.455 56.287 -0.108 0.000 0.945 214 K CB -0.254 32.196 32.500 -0.083 0.000 0.722 214 K HN 0.307 nan 8.250 nan 0.000 0.443 215 N N 1.239 119.801 118.700 -0.230 0.000 2.410 215 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 215 N C -1.132 174.093 175.510 -0.475 0.000 1.172 215 N CA 0.037 52.927 53.050 -0.267 0.000 0.849 215 N CB -0.077 38.282 38.487 -0.214 0.000 1.116 215 N HN 0.130 nan 8.380 nan 0.000 0.485 216 N N 0.000 118.394 118.700 -0.509 0.000 1.763 216 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 216 N CA 0.000 52.657 53.050 -0.656 0.000 0.885 216 N CB 0.000 37.576 38.487 -1.519 0.000 1.341 216 N HN 0.000 nan 8.380 nan 0.000 0.667