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 3kw0_1_C DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXGTDK FNNIKIDKYE NLINVLKTGD IFLCSGNYLV SKLIKKVSES DATA SEQUENCE XFSHTGIIVK WGEHTLIXES VEDDGVRIVP LEHYIKNYEN SNNRYNGSLF DATA SEQUENCE IARHELLQNV NDDSEXIRNL IKVGFSLLNS GYDKNEIAQI VARIGLGIGR DATA SEQUENCE HEDNNEYICS EFVNECFKKI GVEFLTDXXX FIFPEHIAAD HHVLPIAQIE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.834 176.870 -0.060 0.000 1.165 -4 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 -4 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 -3 Y N -1.685 118.597 120.300 -0.030 0.000 2.475 -3 Y HA 0.501 4.942 4.550 -0.182 0.000 0.289 -3 Y C 2.237 178.117 175.900 -0.032 0.000 1.121 -3 Y CA 0.591 58.675 58.100 -0.027 0.000 1.257 -3 Y CB -1.299 37.148 38.460 -0.021 0.000 1.026 -3 Y HN 0.889 nan 8.280 nan 0.000 0.555 -2 F N 1.288 121.149 119.950 -0.148 0.000 2.802 -2 F HA 0.394 4.813 4.527 -0.180 0.000 0.302 -2 F C 0.533 176.303 175.800 -0.051 0.000 1.211 -2 F CA 0.334 58.295 58.000 -0.064 0.000 1.431 -2 F CB -0.987 37.899 39.000 -0.190 0.000 1.114 -2 F HN 0.363 nan 8.300 nan 0.000 0.567 -1 Q N -1.083 118.697 119.800 -0.033 0.000 2.416 -1 Q HA 0.580 4.812 4.340 -0.180 0.000 0.281 -1 Q C 0.322 176.310 176.000 -0.020 0.000 1.067 -1 Q CA -0.402 55.371 55.803 -0.049 0.000 0.809 -1 Q CB 2.209 30.894 28.738 -0.088 0.000 1.418 -1 Q HN 0.425 nan 8.270 nan 0.000 0.411 3 T N 2.321 116.982 114.554 0.177 0.000 2.643 3 T HA -0.053 4.189 4.350 -0.180 0.000 0.264 3 T C 2.097 176.852 174.700 0.092 0.000 1.045 3 T CA 1.919 64.060 62.100 0.068 0.000 1.155 3 T CB -0.422 68.408 68.868 -0.062 0.000 0.863 3 T HN 0.522 nan 8.240 nan 0.000 0.420 4 D N 1.365 121.803 120.400 0.064 0.000 2.149 4 D HA -0.161 4.371 4.640 -0.180 0.000 0.198 4 D C 2.001 178.327 176.300 0.043 0.000 0.990 4 D CA 0.842 54.868 54.000 0.043 0.000 0.839 4 D CB -0.308 40.507 40.800 0.026 0.000 0.948 4 D HN 0.322 nan 8.370 nan 0.000 0.460 5 K N 0.070 120.505 120.400 0.058 0.000 2.160 5 K HA -0.136 4.076 4.320 -0.180 0.000 0.206 5 K C 1.135 177.613 176.600 -0.203 0.000 1.047 5 K CA 0.934 57.185 56.287 -0.061 0.000 0.930 5 K CB -0.088 32.380 32.500 -0.054 0.000 0.720 5 K HN 0.126 nan 8.250 nan 0.000 0.450 6 F N 0.036 119.977 119.950 -0.014 0.000 2.653 6 F HA 0.149 4.681 4.527 0.007 0.000 0.304 6 F C 1.367 177.164 175.800 -0.005 0.000 1.092 6 F CA -0.332 57.644 58.000 -0.040 0.000 1.279 6 F CB 0.253 39.137 39.000 -0.193 0.000 1.044 6 F HN -0.035 nan 8.300 nan 0.000 0.564 7 N N 0.594 119.365 118.700 0.120 0.000 2.216 7 N HA -0.099 4.533 4.740 -0.180 0.000 0.183 7 N C 0.220 175.789 175.510 0.099 0.000 1.017 7 N CA 1.155 54.262 53.050 0.095 0.000 0.861 7 N CB -0.319 38.196 38.487 0.047 0.000 0.986 7 N HN 0.345 nan 8.380 nan 0.000 0.428 8 N N -0.271 118.472 118.700 0.072 0.000 2.541 8 N HA 0.177 4.809 4.740 -0.180 0.000 0.297 8 N C -0.893 174.655 175.510 0.064 0.000 1.503 8 N CA -0.300 52.787 53.050 0.062 0.000 0.919 8 N CB 0.994 39.501 38.487 0.033 0.000 1.305 8 N HN 0.044 nan 8.380 nan 0.000 0.501 9 I N 1.936 122.571 120.570 0.108 0.000 2.662 9 I HA 0.062 4.124 4.170 -0.180 0.000 0.291 9 I C 0.466 176.652 176.117 0.115 0.000 1.046 9 I CA -1.084 60.278 61.300 0.103 0.000 1.361 9 I CB 0.629 38.723 38.000 0.156 0.000 1.429 9 I HN 0.145 nan 8.210 nan 0.000 0.558 10 K N 6.917 127.367 120.400 0.084 0.000 2.436 10 K HA 0.183 4.395 4.320 -0.180 0.000 0.275 10 K C -1.037 175.615 176.600 0.086 0.000 0.999 10 K CA -0.134 56.196 56.287 0.071 0.000 0.980 10 K CB 0.346 32.876 32.500 0.051 0.000 0.919 10 K HN 0.383 nan 8.250 nan 0.000 0.484 11 I N 3.441 124.051 120.570 0.067 0.000 2.297 11 I HA 0.176 4.238 4.170 -0.180 0.000 0.291 11 I C -0.292 175.854 176.117 0.049 0.000 1.033 11 I CA -0.347 60.986 61.300 0.056 0.000 1.253 11 I CB 0.420 38.446 38.000 0.043 0.000 1.396 11 I HN 0.671 nan 8.210 nan 0.000 0.476 12 D N 6.271 126.703 120.400 0.053 0.000 2.198 12 D HA 0.335 4.867 4.640 -0.180 0.000 0.247 12 D C 0.175 176.511 176.300 0.060 0.000 1.010 12 D CA -0.531 53.499 54.000 0.050 0.000 0.880 12 D CB 1.976 42.806 40.800 0.048 0.000 1.209 12 D HN 0.286 nan 8.370 nan 0.000 0.451 13 K N 1.200 121.634 120.400 0.057 0.000 2.295 13 K HA 0.006 4.218 4.320 -0.180 0.000 0.270 13 K C 0.735 177.396 176.600 0.102 0.000 1.011 13 K CA -0.359 55.977 56.287 0.082 0.000 0.953 13 K CB 0.977 33.516 32.500 0.065 0.000 0.956 13 K HN 0.423 nan 8.250 nan 0.000 0.477 14 Y N 2.790 123.106 120.300 0.027 0.000 2.114 14 Y HA -0.297 4.143 4.550 -0.183 0.000 0.282 14 Y C 1.493 177.406 175.900 0.021 0.000 1.165 14 Y CA 2.069 60.185 58.100 0.028 0.000 1.148 14 Y CB 0.023 38.504 38.460 0.035 0.000 0.972 14 Y HN 0.688 nan 8.280 nan 0.000 0.504 15 E N 0.186 120.359 120.200 -0.044 0.000 2.097 15 E HA -0.236 4.006 4.350 -0.180 0.000 0.196 15 E C 1.787 178.305 176.600 -0.136 0.000 1.000 15 E CA 1.986 58.318 56.400 -0.113 0.000 0.804 15 E CB -0.423 29.281 29.700 0.007 0.000 0.740 15 E HN 0.688 nan 8.360 nan 0.000 0.454 16 N N -0.159 118.495 118.700 -0.077 0.000 2.270 16 N HA -0.034 4.598 4.740 -0.180 0.000 0.181 16 N C 1.558 177.019 175.510 -0.082 0.000 1.016 16 N CA 0.493 53.508 53.050 -0.058 0.000 0.870 16 N CB 0.009 38.486 38.487 -0.016 0.000 0.979 16 N HN 0.051 nan 8.380 nan 0.000 0.431 17 L N 0.854 122.009 121.223 -0.114 0.000 2.156 17 L HA -0.068 4.164 4.340 -0.180 0.000 0.208 17 L C 1.870 178.649 176.870 -0.152 0.000 1.095 17 L CA 0.319 55.100 54.840 -0.098 0.000 0.770 17 L CB -0.297 41.732 42.059 -0.050 0.000 0.914 17 L HN 0.247 nan 8.230 nan 0.000 0.439 18 I N 0.839 121.238 120.570 -0.285 0.000 2.143 18 I HA -0.374 3.688 4.170 -0.180 0.000 0.245 18 I C 2.065 178.109 176.117 -0.122 0.000 1.068 18 I CA 1.752 62.898 61.300 -0.256 0.000 1.326 18 I CB -1.157 36.663 38.000 -0.300 0.000 1.028 18 I HN 0.455 nan 8.210 nan 0.000 0.412 19 N N 0.366 119.012 118.700 -0.091 0.000 2.396 19 N HA -0.071 4.561 4.740 -0.180 0.000 0.180 19 N C 1.815 177.308 175.510 -0.029 0.000 1.028 19 N CA 0.804 53.826 53.050 -0.048 0.000 0.893 19 N CB -0.259 38.207 38.487 -0.036 0.000 0.967 19 N HN 0.283 nan 8.380 nan 0.000 0.440 20 V N 1.031 120.929 119.914 -0.028 0.000 2.878 20 V HA 0.069 4.081 4.120 -0.180 0.000 0.250 20 V C 1.225 177.322 176.094 0.006 0.000 1.075 20 V CA 0.278 62.575 62.300 -0.004 0.000 1.096 20 V CB -0.194 31.632 31.823 0.005 0.000 0.724 20 V HN 0.145 nan 8.190 nan 0.000 0.467 21 L N 1.148 122.368 121.223 -0.006 0.000 2.456 21 L HA 0.240 4.472 4.340 -0.180 0.000 0.272 21 L C 0.147 177.025 176.870 0.013 0.000 1.189 21 L CA 0.647 55.494 54.840 0.011 0.000 0.846 21 L CB 0.242 42.298 42.059 -0.005 0.000 1.111 21 L HN 0.194 nan 8.230 nan 0.000 0.475 22 K N 1.006 121.424 120.400 0.031 0.000 2.426 22 K HA 0.365 4.577 4.320 -0.180 0.000 0.251 22 K C -0.736 175.883 176.600 0.031 0.000 0.941 22 K CA -0.838 55.466 56.287 0.028 0.000 0.808 22 K CB 2.131 34.652 32.500 0.034 0.000 1.265 22 K HN 0.441 nan 8.250 nan 0.000 0.432 23 T N 0.898 115.462 114.554 0.016 0.000 2.908 23 T HA 0.157 4.399 4.350 -0.180 0.000 0.301 23 T C 1.187 175.892 174.700 0.008 0.000 1.019 23 T CA 1.743 63.845 62.100 0.004 0.000 1.152 23 T CB 0.389 69.246 68.868 -0.018 0.000 0.966 23 T HN 0.928 nan 8.240 nan 0.000 0.540 24 G N 3.353 112.163 108.800 0.017 0.000 2.259 24 G HA2 -0.192 3.660 3.960 -0.180 0.000 0.217 24 G HA3 -0.192 3.660 3.960 -0.180 0.000 0.217 24 G C -0.086 174.929 174.900 0.191 0.000 1.001 24 G CA -0.308 44.822 45.100 0.051 0.000 0.627 24 G HN 0.671 nan 8.290 nan 0.000 0.501 25 D N 0.589 121.079 120.400 0.150 0.000 2.419 25 D HA 0.425 4.957 4.640 -0.180 0.000 0.236 25 D C 0.819 177.243 176.300 0.208 0.000 1.165 25 D CA 0.373 54.480 54.000 0.178 0.000 0.882 25 D CB 0.765 41.645 40.800 0.134 0.000 1.201 25 D HN 0.371 nan 8.370 nan 0.000 0.443 26 I N 1.933 122.628 120.570 0.210 0.000 2.336 26 I HA 0.182 4.244 4.170 -0.180 0.000 0.292 26 I C -0.220 176.011 176.117 0.191 0.000 0.991 26 I CA -0.817 60.592 61.300 0.182 0.000 1.227 26 I CB 0.865 38.928 38.000 0.104 0.000 1.366 26 I HN 0.130 nan 8.210 nan 0.000 0.466 27 F N 7.703 127.642 119.950 -0.018 0.000 2.399 27 F HA 0.691 5.112 4.527 -0.177 0.000 0.334 27 F C -0.945 174.782 175.800 -0.122 0.000 1.097 27 F CA -0.702 57.258 58.000 -0.066 0.000 1.076 27 F CB 0.822 39.754 39.000 -0.113 0.000 1.162 27 F HN 0.185 nan 8.300 nan 0.000 0.495 28 L N 5.270 126.144 121.223 -0.581 0.000 2.422 28 L HA 0.578 4.810 4.340 -0.180 0.000 0.264 28 L C -1.447 175.155 176.870 -0.447 0.000 0.984 28 L CA -0.491 54.062 54.840 -0.479 0.000 0.819 28 L CB 2.187 43.911 42.059 -0.559 0.000 1.330 28 L HN 0.642 nan 8.230 nan 0.000 0.410 29 C N 0.322 119.508 119.300 -0.191 0.000 2.898 29 C HA 0.616 4.968 4.460 -0.180 0.000 0.304 29 C C 0.101 175.213 174.990 0.204 0.000 1.237 29 C CA -0.952 58.016 59.018 -0.083 0.000 1.529 29 C CB 1.892 29.411 27.740 -0.367 0.000 2.021 29 C HN 0.741 nan 8.230 nan 0.000 0.474 30 S N 0.816 116.654 115.700 0.229 0.000 2.516 30 S HA 0.638 5.000 4.470 -0.180 0.000 0.268 30 S C 0.085 174.825 174.600 0.233 0.000 1.251 30 S CA -0.047 58.242 58.200 0.148 0.000 1.153 30 S CB -0.149 63.058 63.200 0.012 0.000 1.009 30 S HN 1.126 nan 8.310 nan 0.000 0.479 31 G N 2.469 111.443 108.800 0.290 0.000 2.477 31 G HA2 0.317 4.169 3.960 -0.180 0.000 0.304 31 G HA3 0.317 4.169 3.960 -0.180 0.000 0.304 31 G C 0.342 175.219 174.900 -0.039 0.000 1.175 31 G CA -0.715 44.494 45.100 0.182 0.000 0.907 31 G HN 0.692 nan 8.290 nan 0.000 0.509 32 N N -0.741 117.773 118.700 -0.310 0.000 2.214 32 N HA 0.093 4.725 4.740 -0.180 0.000 0.214 32 N C -0.522 174.778 175.510 -0.350 0.000 1.132 32 N CA -0.062 52.801 53.050 -0.311 0.000 0.856 32 N CB 0.400 38.680 38.487 -0.344 0.000 1.020 32 N HN 0.475 nan 8.380 nan 0.000 0.509 33 Y N 0.694 120.931 120.300 -0.105 0.000 2.357 33 Y HA 0.102 4.543 4.550 -0.182 0.000 0.340 33 Y C 2.055 177.943 175.900 -0.020 0.000 1.260 33 Y CA -0.343 57.722 58.100 -0.060 0.000 1.425 33 Y CB 0.896 39.329 38.460 -0.044 0.000 1.326 33 Y HN -0.186 nan 8.280 nan 0.000 0.580 34 L N 0.718 122.028 121.223 0.145 0.000 1.989 34 L HA -0.256 3.976 4.340 -0.180 0.000 0.211 34 L C 2.088 179.017 176.870 0.098 0.000 1.071 34 L CA 1.260 56.151 54.840 0.085 0.000 0.749 34 L CB -0.724 41.376 42.059 0.068 0.000 0.890 34 L HN 0.594 nan 8.230 nan 0.000 0.431 35 V N -0.770 119.220 119.914 0.126 0.000 2.380 35 V HA -0.319 3.693 4.120 -0.180 0.000 0.251 35 V C 2.568 178.748 176.094 0.144 0.000 1.063 35 V CA 2.085 64.461 62.300 0.126 0.000 1.055 35 V CB -0.537 31.361 31.823 0.125 0.000 0.657 35 V HN 0.410 nan 8.190 nan 0.000 0.455 36 S N -0.485 115.322 115.700 0.179 0.000 2.368 36 S HA -0.224 4.138 4.470 -0.180 0.000 0.225 36 S C 1.964 176.619 174.600 0.091 0.000 1.030 36 S CA 1.577 59.883 58.200 0.176 0.000 0.999 36 S CB -0.287 63.049 63.200 0.227 0.000 0.844 36 S HN 0.622 nan 8.310 nan 0.000 0.459 37 K N 0.641 121.075 120.400 0.056 0.000 2.097 37 K HA -0.045 4.167 4.320 -0.180 0.000 0.206 37 K C 2.072 178.670 176.600 -0.004 0.000 1.049 37 K CA 0.906 57.197 56.287 0.007 0.000 0.933 37 K CB -0.319 32.177 32.500 -0.007 0.000 0.717 37 K HN 0.175 nan 8.250 nan 0.000 0.442 38 L N 1.527 122.764 121.223 0.023 0.000 2.056 38 L HA -0.111 4.121 4.340 -0.180 0.000 0.207 38 L C 1.890 178.748 176.870 -0.020 0.000 1.078 38 L CA 1.462 56.309 54.840 0.012 0.000 0.749 38 L CB -0.217 41.871 42.059 0.048 0.000 0.901 38 L HN 0.117 nan 8.230 nan 0.000 0.433 39 I N -0.481 120.103 120.570 0.023 0.000 2.163 39 I HA -0.348 3.714 4.170 -0.180 0.000 0.243 39 I C 2.431 178.439 176.117 -0.182 0.000 1.085 39 I CA 1.538 62.819 61.300 -0.031 0.000 1.347 39 I CB -0.444 37.639 38.000 0.138 0.000 1.044 39 I HN 0.256 nan 8.210 nan 0.000 0.408 40 K N 0.617 120.961 120.400 -0.093 0.000 2.097 40 K HA -0.230 3.982 4.320 -0.180 0.000 0.206 40 K C 2.159 178.662 176.600 -0.162 0.000 1.049 40 K CA 1.306 57.519 56.287 -0.123 0.000 0.933 40 K CB -0.161 32.288 32.500 -0.085 0.000 0.717 40 K HN 0.287 nan 8.250 nan 0.000 0.442 41 K N 1.165 121.482 120.400 -0.139 0.000 1.991 41 K HA -0.096 4.116 4.320 -0.180 0.000 0.207 41 K C 2.003 178.497 176.600 -0.177 0.000 1.045 41 K CA 1.100 57.309 56.287 -0.129 0.000 0.937 41 K CB -0.051 32.397 32.500 -0.087 0.000 0.720 41 K HN -0.129 nan 8.250 nan 0.000 0.438 42 V N 1.604 121.383 119.914 -0.225 0.000 2.469 42 V HA -0.203 3.809 4.120 -0.180 0.000 0.251 42 V C 2.118 177.961 176.094 -0.418 0.000 1.064 42 V CA 2.160 64.295 62.300 -0.274 0.000 1.066 42 V CB -0.231 31.440 31.823 -0.253 0.000 0.667 42 V HN 0.624 nan 8.190 nan 0.000 0.461 43 S N -1.571 113.782 115.700 -0.579 0.000 2.540 43 S HA 0.106 4.468 4.470 -0.180 0.000 0.218 43 S C 0.502 174.945 174.600 -0.261 0.000 0.977 43 S CA -0.090 57.785 58.200 -0.541 0.000 0.918 43 S CB -0.167 62.554 63.200 -0.799 0.000 0.806 43 S HN 0.670 nan 8.310 nan 0.000 0.496 44 E N 0.883 120.961 120.200 -0.204 0.000 2.222 44 E HA -0.168 4.074 4.350 -0.180 0.000 0.189 44 E C -0.300 176.227 176.600 -0.123 0.000 1.415 44 E CA 0.695 57.015 56.400 -0.134 0.000 0.689 44 E CB -1.807 27.839 29.700 -0.089 0.000 1.107 44 E HN 0.532 nan 8.360 nan 0.000 0.350 48 S N -0.084 115.745 115.700 0.215 0.000 2.512 48 S HA 0.307 4.669 4.470 -0.180 0.000 0.216 48 S C -0.084 174.719 174.600 0.338 0.000 1.006 48 S CA 0.287 58.630 58.200 0.238 0.000 0.915 48 S CB 0.160 63.504 63.200 0.239 0.000 0.824 48 S HN 0.726 nan 8.310 nan 0.000 0.497 49 H N 0.048 119.212 119.070 0.157 0.000 3.012 49 H HA 0.704 5.152 4.556 -0.180 0.000 0.367 49 H C -1.244 174.088 175.328 0.006 0.000 1.211 49 H CA 0.015 56.134 56.048 0.119 0.000 1.139 49 H CB 2.080 31.922 29.762 0.133 0.000 1.838 49 H HN 0.117 nan 8.280 nan 0.000 0.550 50 T N 1.841 115.998 114.554 -0.660 0.000 2.889 50 T HA 0.697 4.939 4.350 -0.180 0.000 0.315 50 T C -1.012 173.435 174.700 -0.420 0.000 1.291 50 T CA 0.115 61.950 62.100 -0.442 0.000 1.028 50 T CB 1.179 69.899 68.868 -0.245 0.000 1.235 50 T HN 0.991 nan 8.240 nan 0.000 0.491 51 G N 1.609 110.372 108.800 -0.063 0.000 2.600 51 G HA2 0.651 4.503 3.960 -0.180 0.000 0.293 51 G HA3 0.651 4.503 3.960 -0.180 0.000 0.293 51 G C -1.882 173.148 174.900 0.215 0.000 1.408 51 G CA -0.690 44.499 45.100 0.148 0.000 0.782 51 G HN 0.838 nan 8.290 nan 0.000 0.482 52 I N 1.024 121.737 120.570 0.238 0.000 2.433 52 I HA 0.361 4.423 4.170 -0.180 0.000 0.292 52 I C -0.301 175.887 176.117 0.117 0.000 1.001 52 I CA -0.922 60.493 61.300 0.192 0.000 1.119 52 I CB 1.886 39.979 38.000 0.155 0.000 1.289 52 I HN 0.151 nan 8.210 nan 0.000 0.438 53 I N 6.452 127.075 120.570 0.088 0.000 2.474 53 I HA 0.274 4.336 4.170 -0.180 0.000 0.287 53 I C -0.005 176.126 176.117 0.024 0.000 1.048 53 I CA -0.305 61.012 61.300 0.028 0.000 1.383 53 I CB 1.362 39.377 38.000 0.024 0.000 1.412 53 I HN 0.179 nan 8.210 nan 0.000 0.531 54 V N 6.720 126.645 119.914 0.019 0.000 2.525 54 V HA 0.324 4.336 4.120 -0.180 0.000 0.299 54 V C -0.031 176.084 176.094 0.035 0.000 1.034 54 V CA -1.041 61.275 62.300 0.027 0.000 0.863 54 V CB 2.107 33.966 31.823 0.059 0.000 0.999 54 V HN 0.553 nan 8.190 nan 0.000 0.423 55 K N 3.378 123.796 120.400 0.030 0.000 2.234 55 K HA 0.389 4.601 4.320 -0.180 0.000 0.277 55 K C -0.171 176.464 176.600 0.058 0.000 1.038 55 K CA 0.075 56.383 56.287 0.034 0.000 0.888 55 K CB 1.457 33.968 32.500 0.019 0.000 1.091 55 K HN 0.865 nan 8.250 nan 0.000 0.467 56 W N 2.749 124.099 121.300 0.083 0.000 2.288 56 W HA 0.474 5.026 4.660 -0.180 0.000 0.325 56 W C 0.940 177.509 176.519 0.083 0.000 1.019 56 W CA -0.595 56.802 57.345 0.087 0.000 1.403 56 W CB -0.421 29.096 29.460 0.096 0.000 1.226 56 W HN 0.971 nan 8.180 nan 0.000 0.391 57 G N 0.765 109.600 108.800 0.057 0.000 2.634 57 G HA2 -0.115 3.737 3.960 -0.180 0.000 0.318 57 G HA3 -0.115 3.737 3.960 -0.180 0.000 0.318 57 G C 0.979 175.910 174.900 0.051 0.000 1.207 57 G CA 2.643 47.771 45.100 0.048 0.000 0.987 57 G HN 2.024 nan 8.290 nan 0.000 0.547 58 E N 0.069 120.307 120.200 0.063 0.000 2.442 58 E HA 0.172 4.414 4.350 -0.180 0.000 0.195 58 E C 1.191 177.846 176.600 0.091 0.000 1.030 58 E CA 1.077 57.513 56.400 0.058 0.000 0.869 58 E CB -0.147 29.585 29.700 0.053 0.000 0.857 58 E HN 0.834 nan 8.360 nan 0.000 0.505 59 H N 0.241 119.318 119.070 0.013 0.000 2.525 59 H HA 0.339 4.788 4.556 -0.178 0.000 0.339 59 H C -0.712 174.630 175.328 0.023 0.000 1.109 59 H CA 0.126 56.187 56.048 0.022 0.000 1.352 59 H CB 1.231 31.008 29.762 0.025 0.000 1.461 59 H HN 0.203 nan 8.280 nan 0.000 0.533 60 T N 6.594 120.981 114.554 -0.278 0.000 2.756 60 T HA 0.365 4.607 4.350 -0.180 0.000 0.290 60 T C 0.229 174.850 174.700 -0.131 0.000 0.985 60 T CA -0.658 61.354 62.100 -0.146 0.000 0.955 60 T CB 0.617 69.409 68.868 -0.126 0.000 0.930 60 T HN 0.341 nan 8.240 nan 0.000 0.451 61 L N 3.135 124.336 121.223 -0.037 0.000 2.313 61 L HA 0.749 4.981 4.340 -0.180 0.000 0.268 61 L C -0.415 176.436 176.870 -0.032 0.000 1.010 61 L CA -1.258 53.573 54.840 -0.015 0.000 0.814 61 L CB 1.559 43.648 42.059 0.051 0.000 1.304 61 L HN 0.469 nan 8.230 nan 0.000 0.441 65 S N 1.168 116.701 115.700 -0.278 0.000 2.420 65 S HA 0.415 4.777 4.470 -0.180 0.000 0.313 65 S C -0.776 173.991 174.600 0.277 0.000 1.079 65 S CA -0.506 57.680 58.200 -0.023 0.000 1.104 65 S CB 0.648 63.934 63.200 0.144 0.000 0.969 65 S HN 0.383 nan 8.310 nan 0.000 0.471 66 V N 6.010 126.083 119.914 0.264 0.000 2.370 66 V HA 0.279 4.292 4.120 -0.180 0.000 0.279 66 V C 0.701 176.971 176.094 0.293 0.000 1.029 66 V CA -0.471 61.996 62.300 0.279 0.000 0.870 66 V CB 1.288 33.214 31.823 0.171 0.000 0.984 66 V HN 0.890 nan 8.190 nan 0.000 0.451 67 E N 2.243 122.596 120.200 0.254 0.000 2.268 67 E HA -0.148 4.094 4.350 -0.180 0.000 0.195 67 E C 1.112 177.797 176.600 0.142 0.000 0.995 67 E CA 1.098 57.612 56.400 0.190 0.000 0.836 67 E CB -0.027 29.760 29.700 0.146 0.000 0.763 67 E HN 0.904 nan 8.360 nan 0.000 0.491 68 D N -0.708 119.769 120.400 0.128 0.000 2.427 68 D HA 0.015 4.548 4.640 -0.180 0.000 0.224 68 D C 0.336 176.694 176.300 0.096 0.000 1.157 68 D CA 0.112 54.164 54.000 0.087 0.000 0.828 68 D CB 0.420 41.240 40.800 0.032 0.000 0.974 68 D HN 0.005 nan 8.370 nan 0.000 0.498 69 D N -0.560 119.947 120.400 0.178 0.000 2.714 69 D HA 0.272 4.804 4.640 -0.180 0.000 0.136 69 D C 0.279 176.625 176.300 0.077 0.000 1.483 69 D CA 1.233 55.288 54.000 0.093 0.000 1.530 69 D CB 0.917 41.722 40.800 0.010 0.000 1.795 69 D HN 0.233 nan 8.370 nan 0.000 0.226 70 G N -0.050 108.743 108.800 -0.012 0.000 2.322 70 G HA2 0.349 4.201 3.960 -0.180 0.000 0.295 70 G HA3 0.349 4.201 3.960 -0.180 0.000 0.295 70 G C -1.675 172.978 174.900 -0.412 0.000 1.369 70 G CA -0.140 44.656 45.100 -0.508 0.000 0.821 70 G HN 0.174 nan 8.290 nan 0.000 0.536 71 V N 1.588 121.168 119.914 -0.555 0.000 2.372 71 V HA 0.524 4.536 4.120 -0.180 0.000 0.261 71 V C 0.718 176.645 176.094 -0.280 0.000 1.055 71 V CA -0.047 62.015 62.300 -0.395 0.000 0.930 71 V CB -0.232 31.377 31.823 -0.358 0.000 1.031 71 V HN 0.900 nan 8.190 nan 0.000 0.479 72 R N 4.524 124.890 120.500 -0.223 0.000 2.905 72 R HA 0.868 5.100 4.340 -0.180 0.000 0.260 72 R C -1.240 175.023 176.300 -0.061 0.000 1.086 72 R CA -1.031 54.999 56.100 -0.116 0.000 0.978 72 R CB 2.523 32.776 30.300 -0.078 0.000 1.215 72 R HN 0.500 nan 8.270 nan 0.000 0.480 73 I N 1.876 122.436 120.570 -0.015 0.000 2.478 73 I HA 0.520 4.583 4.170 -0.180 0.000 0.287 73 I C -1.264 174.847 176.117 -0.009 0.000 1.042 73 I CA -0.844 60.474 61.300 0.030 0.000 1.067 73 I CB 1.924 39.979 38.000 0.093 0.000 1.233 73 I HN 0.675 nan 8.210 nan 0.000 0.431 74 V N 3.884 123.784 119.914 -0.023 0.000 3.159 74 V HA 0.752 4.764 4.120 -0.180 0.000 0.308 74 V C -2.916 173.086 176.094 -0.152 0.000 1.190 74 V CA -2.346 59.874 62.300 -0.134 0.000 1.037 74 V CB 1.555 33.250 31.823 -0.214 0.000 1.060 74 V HN 0.533 nan 8.190 nan 0.000 0.437 75 P HA 0.212 nan 4.420 nan 0.000 0.268 75 P C 0.629 177.867 177.300 -0.104 0.000 1.204 75 P CA -0.073 62.939 63.100 -0.147 0.000 0.768 75 P CB 0.705 32.373 31.700 -0.053 0.000 0.842 76 L N 4.040 125.226 121.223 -0.062 0.000 2.081 76 L HA -0.230 4.002 4.340 -0.180 0.000 0.212 76 L C 1.776 178.647 176.870 0.002 0.000 1.080 76 L CA 2.000 56.815 54.840 -0.041 0.000 0.754 76 L CB -1.163 40.853 42.059 -0.072 0.000 0.893 76 L HN 0.328 nan 8.230 nan 0.000 0.433 77 E N -1.221 118.977 120.200 -0.003 0.000 2.187 77 E HA -0.278 3.964 4.350 -0.180 0.000 0.199 77 E C 2.039 178.704 176.600 0.109 0.000 1.004 77 E CA 1.768 58.148 56.400 -0.032 0.000 0.813 77 E CB -0.392 29.372 29.700 0.107 0.000 0.736 77 E HN 0.665 nan 8.360 nan 0.000 0.468 78 H N -1.498 117.591 119.070 0.031 0.000 2.352 78 H HA -0.160 4.288 4.556 -0.180 0.000 0.299 78 H C 1.621 176.996 175.328 0.079 0.000 1.097 78 H CA 1.217 57.284 56.048 0.031 0.000 1.311 78 H CB -0.110 29.647 29.762 -0.008 0.000 1.377 78 H HN 0.266 nan 8.280 nan 0.000 0.504 79 Y N 0.313 120.748 120.300 0.225 0.000 2.274 79 Y HA -0.204 4.241 4.550 -0.175 0.000 0.290 79 Y C 2.471 178.434 175.900 0.105 0.000 1.145 79 Y CA 0.608 58.835 58.100 0.211 0.000 1.203 79 Y CB 0.061 38.603 38.460 0.138 0.000 0.984 79 Y HN 0.231 nan 8.280 nan 0.000 0.533 80 I N -1.015 119.605 120.570 0.084 0.000 2.480 80 I HA -0.158 3.904 4.170 -0.180 0.000 0.251 80 I C 1.870 177.994 176.117 0.011 0.000 1.124 80 I CA 1.142 62.416 61.300 -0.043 0.000 1.444 80 I CB -0.837 36.954 38.000 -0.348 0.000 1.098 80 I HN -0.010 nan 8.210 nan 0.000 0.428 81 K N -0.442 119.971 120.400 0.023 0.000 2.474 81 K HA 0.207 4.419 4.320 -0.180 0.000 0.204 81 K C 0.440 177.047 176.600 0.011 0.000 1.220 81 K CA 0.071 56.370 56.287 0.020 0.000 0.966 81 K CB 0.338 32.845 32.500 0.013 0.000 1.049 81 K HN 0.301 nan 8.250 nan 0.000 0.554 82 N N 0.695 119.394 118.700 -0.002 0.000 2.824 82 N HA 0.088 4.720 4.740 -0.180 0.000 0.224 82 N C -1.863 173.588 175.510 -0.099 0.000 1.418 82 N CA -0.494 52.505 53.050 -0.085 0.000 0.743 82 N CB 0.014 38.378 38.487 -0.206 0.000 1.395 82 N HN 0.230 nan 8.380 nan 0.000 0.548 83 Y N 2.169 122.412 120.300 -0.096 0.000 2.436 83 Y HA 0.251 4.694 4.550 -0.177 0.000 0.336 83 Y C 0.800 176.620 175.900 -0.133 0.000 1.049 83 Y CA 0.176 58.202 58.100 -0.123 0.000 1.294 83 Y CB 0.419 38.863 38.460 -0.025 0.000 1.179 83 Y HN 0.596 nan 8.280 nan 0.000 0.520 84 E N 5.342 125.079 120.200 -0.771 0.000 2.199 84 E HA -0.395 3.847 4.350 -0.180 0.000 0.208 84 E C -0.055 176.348 176.600 -0.328 0.000 1.310 84 E CA 1.063 57.088 56.400 -0.625 0.000 0.709 84 E CB -1.129 28.018 29.700 -0.921 0.000 1.127 84 E HN 0.913 nan 8.360 nan 0.000 0.354 85 N N -1.958 116.588 118.700 -0.257 0.000 2.753 85 N HA -0.270 4.362 4.740 -0.180 0.000 0.251 85 N C 0.717 176.158 175.510 -0.114 0.000 1.097 85 N CA 1.323 54.270 53.050 -0.171 0.000 0.786 85 N CB -1.766 36.640 38.487 -0.136 0.000 1.137 85 N HN 0.550 nan 8.380 nan 0.000 0.566 86 S N -0.234 115.410 115.700 -0.094 0.000 2.558 86 S HA 0.016 4.378 4.470 -0.180 0.000 0.217 86 S C 0.904 175.490 174.600 -0.023 0.000 0.975 86 S CA 0.426 58.607 58.200 -0.032 0.000 0.912 86 S CB 0.192 63.408 63.200 0.027 0.000 0.776 86 S HN 0.313 nan 8.310 nan 0.000 0.526 87 N N 1.841 120.514 118.700 -0.046 0.000 2.708 87 N HA -0.125 4.507 4.740 -0.180 0.000 0.251 87 N C -1.026 174.482 175.510 -0.003 0.000 1.123 87 N CA 1.120 54.149 53.050 -0.035 0.000 0.739 87 N CB -1.658 36.811 38.487 -0.030 0.000 1.113 87 N HN 0.572 nan 8.380 nan 0.000 0.561 88 N N 0.071 118.786 118.700 0.025 0.000 2.571 88 N HA 0.266 4.898 4.740 -0.180 0.000 0.273 88 N C -0.021 175.546 175.510 0.095 0.000 1.340 88 N CA -0.623 52.456 53.050 0.049 0.000 0.789 88 N CB 1.728 40.243 38.487 0.046 0.000 1.514 88 N HN 0.094 nan 8.380 nan 0.000 0.499 89 R N 0.313 120.868 120.500 0.092 0.000 2.734 89 R HA 0.013 4.245 4.340 -0.180 0.000 0.266 89 R C -0.401 176.013 176.300 0.191 0.000 1.044 89 R CA -0.163 56.018 56.100 0.134 0.000 1.128 89 R CB 0.236 30.593 30.300 0.096 0.000 1.010 89 R HN 0.567 nan 8.270 nan 0.000 0.461 90 Y N 3.229 123.577 120.300 0.081 0.000 2.805 90 Y HA -0.158 4.284 4.550 -0.179 0.000 0.331 90 Y C 0.143 176.047 175.900 0.007 0.000 1.241 90 Y CA 0.450 58.529 58.100 -0.034 0.000 1.546 90 Y CB 0.222 38.660 38.460 -0.038 0.000 1.248 90 Y HN 0.570 nan 8.280 nan 0.000 0.559 91 N N 4.600 123.072 118.700 -0.380 0.000 2.549 91 N HA 0.359 4.991 4.740 -0.180 0.000 0.267 91 N C -0.267 174.928 175.510 -0.525 0.000 1.182 91 N CA 0.907 53.677 53.050 -0.466 0.000 1.019 91 N CB -0.359 37.699 38.487 -0.715 0.000 1.380 91 N HN 0.973 nan 8.380 nan 0.000 0.505 92 G N 0.069 108.824 108.800 -0.076 0.000 2.333 92 G HA2 0.238 4.090 3.960 -0.180 0.000 0.288 92 G HA3 0.238 4.090 3.960 -0.180 0.000 0.288 92 G C -1.606 173.411 174.900 0.195 0.000 1.286 92 G CA -0.293 44.874 45.100 0.113 0.000 0.865 92 G HN 0.514 nan 8.290 nan 0.000 0.506 93 S N -1.064 114.724 115.700 0.148 0.000 2.621 93 S HA 0.886 5.248 4.470 -0.180 0.000 0.302 93 S C -0.595 173.897 174.600 -0.179 0.000 1.093 93 S CA -0.765 57.412 58.200 -0.039 0.000 1.017 93 S CB 1.825 64.984 63.200 -0.068 0.000 1.077 93 S HN 0.871 nan 8.310 nan 0.000 0.517 94 L N 1.199 122.128 121.223 -0.490 0.000 2.381 94 L HA 0.735 4.967 4.340 -0.180 0.000 0.268 94 L C -1.412 175.017 176.870 -0.735 0.000 0.997 94 L CA -0.684 53.867 54.840 -0.481 0.000 0.818 94 L CB 1.536 43.484 42.059 -0.185 0.000 1.310 94 L HN 0.684 nan 8.230 nan 0.000 0.416 95 F N 2.015 121.869 119.950 -0.160 0.000 2.626 95 F HA 0.630 5.062 4.527 -0.159 0.000 0.311 95 F C -0.462 175.372 175.800 0.057 0.000 1.088 95 F CA -0.809 57.197 58.000 0.010 0.000 0.949 95 F CB 2.073 41.061 39.000 -0.020 0.000 1.322 95 F HN 0.057 nan 8.300 nan 0.000 0.461 96 I N 1.741 122.534 120.570 0.372 0.000 2.509 96 I HA 0.767 4.829 4.170 -0.180 0.000 0.293 96 I C -0.306 176.004 176.117 0.323 0.000 1.020 96 I CA -0.755 60.731 61.300 0.310 0.000 1.088 96 I CB 1.223 39.372 38.000 0.248 0.000 1.267 96 I HN 0.719 nan 8.210 nan 0.000 0.430 97 A N 6.225 129.198 122.820 0.255 0.000 2.486 97 A HA 0.938 5.150 4.320 -0.180 0.000 0.289 97 A C -0.737 176.947 177.584 0.166 0.000 1.176 97 A CA -0.768 51.400 52.037 0.219 0.000 0.757 97 A CB 2.405 21.558 19.000 0.256 0.000 1.337 97 A HN 0.720 nan 8.150 nan 0.000 0.423 98 R N 0.351 120.932 120.500 0.136 0.000 2.564 98 R HA 0.332 4.564 4.340 -0.180 0.000 0.284 98 R C -1.289 175.106 176.300 0.157 0.000 1.031 98 R CA -0.570 55.622 56.100 0.153 0.000 0.904 98 R CB 1.108 31.480 30.300 0.120 0.000 1.199 98 R HN 0.973 nan 8.270 nan 0.000 0.443 99 H N 2.609 121.757 119.070 0.130 0.000 2.732 99 H HA -0.017 4.438 4.556 -0.168 0.000 0.351 99 H C 0.379 175.770 175.328 0.106 0.000 1.090 99 H CA 0.974 57.093 56.048 0.119 0.000 1.431 99 H CB 1.617 31.458 29.762 0.133 0.000 1.447 99 H HN 0.830 nan 8.280 nan 0.000 0.582 100 E N 3.566 123.841 120.200 0.126 0.000 2.058 100 E HA -0.139 4.103 4.350 -0.180 0.000 0.194 100 E C 2.124 178.868 176.600 0.241 0.000 0.997 100 E CA 0.962 57.462 56.400 0.167 0.000 0.801 100 E CB 0.147 29.929 29.700 0.137 0.000 0.746 100 E HN 0.687 nan 8.360 nan 0.000 0.450 101 L N 0.392 121.855 121.223 0.399 0.000 2.131 101 L HA -0.164 4.068 4.340 -0.180 0.000 0.210 101 L C 2.037 178.966 176.870 0.098 0.000 1.092 101 L CA 0.777 55.714 54.840 0.162 0.000 0.759 101 L CB -0.271 41.803 42.059 0.024 0.000 0.903 101 L HN 0.276 nan 8.230 nan 0.000 0.435 102 L N -0.177 121.129 121.223 0.138 0.000 2.611 102 L HA -0.013 4.219 4.340 -0.180 0.000 0.229 102 L C 2.388 179.309 176.870 0.084 0.000 1.137 102 L CA -0.033 54.859 54.840 0.086 0.000 0.901 102 L CB -0.345 41.773 42.059 0.099 0.000 1.098 102 L HN 0.399 nan 8.230 nan 0.000 0.456 103 Q N 0.370 120.226 119.800 0.094 0.000 2.230 103 Q HA -0.136 4.097 4.340 -0.180 0.000 0.202 103 Q C 0.400 176.428 176.000 0.046 0.000 0.963 103 Q CA 1.321 57.166 55.803 0.071 0.000 0.866 103 Q CB -0.247 28.532 28.738 0.070 0.000 0.931 103 Q HN 0.487 nan 8.270 nan 0.000 0.452 104 N N 0.378 119.101 118.700 0.039 0.000 2.538 104 N HA 0.291 4.923 4.740 -0.180 0.000 0.291 104 N C -1.754 173.765 175.510 0.015 0.000 1.323 104 N CA -0.221 52.843 53.050 0.024 0.000 0.934 104 N CB 1.808 40.307 38.487 0.021 0.000 1.255 104 N HN -0.070 nan 8.380 nan 0.000 0.509 105 V N 1.722 121.644 119.914 0.014 0.000 2.577 105 V HA 0.269 4.281 4.120 -0.180 0.000 0.303 105 V C -0.676 175.418 176.094 0.001 0.000 1.042 105 V CA -1.182 61.119 62.300 0.002 0.000 0.872 105 V CB 1.556 33.375 31.823 -0.006 0.000 0.998 105 V HN 0.433 nan 8.190 nan 0.000 0.423 106 N N 2.575 121.273 118.700 -0.004 0.000 2.503 106 N HA 0.119 4.751 4.740 -0.180 0.000 0.267 106 N C 0.307 175.811 175.510 -0.010 0.000 1.214 106 N CA -0.422 52.626 53.050 -0.004 0.000 0.959 106 N CB 1.083 39.568 38.487 -0.003 0.000 1.142 106 N HN 0.483 nan 8.380 nan 0.000 0.455 107 D N -0.777 119.620 120.400 -0.006 0.000 2.311 107 D HA -0.144 4.388 4.640 -0.180 0.000 0.212 107 D C 0.225 176.516 176.300 -0.016 0.000 0.972 107 D CA 1.185 55.179 54.000 -0.010 0.000 0.887 107 D CB -0.112 40.687 40.800 -0.001 0.000 0.915 107 D HN 0.711 nan 8.370 nan 0.000 0.497 108 D N -1.077 119.314 120.400 -0.014 0.000 2.559 108 D HA 0.035 4.567 4.640 -0.180 0.000 0.234 108 D C 0.318 176.605 176.300 -0.023 0.000 1.226 108 D CA -0.302 53.689 54.000 -0.016 0.000 0.830 108 D CB -0.401 40.395 40.800 -0.007 0.000 1.028 108 D HN -0.145 nan 8.370 nan 0.000 0.492 109 S N -0.113 115.570 115.700 -0.029 0.000 2.580 109 S HA -0.001 4.361 4.470 -0.180 0.000 0.261 109 S C 0.530 175.104 174.600 -0.044 0.000 1.366 109 S CA -0.336 57.844 58.200 -0.034 0.000 0.996 109 S CB 1.064 64.242 63.200 -0.038 0.000 0.902 109 S HN 0.375 nan 8.310 nan 0.000 0.566 113 R N 1.885 122.313 120.500 -0.120 0.000 2.083 113 R HA -0.100 4.132 4.340 -0.180 0.000 0.237 113 R C 1.527 177.738 176.300 -0.148 0.000 1.137 113 R CA 2.379 58.411 56.100 -0.112 0.000 0.951 113 R CB -1.588 28.672 30.300 -0.067 0.000 0.851 113 R HN 0.552 nan 8.270 nan 0.000 0.434 114 N N 0.205 118.816 118.700 -0.148 0.000 2.216 114 N HA -0.067 4.565 4.740 -0.180 0.000 0.183 114 N C 1.844 177.221 175.510 -0.223 0.000 1.017 114 N CA 1.344 54.300 53.050 -0.157 0.000 0.861 114 N CB -0.230 38.177 38.487 -0.133 0.000 0.986 114 N HN 0.354 nan 8.380 nan 0.000 0.428 115 L N 1.034 122.090 121.223 -0.278 0.000 1.989 115 L HA -0.110 4.122 4.340 -0.180 0.000 0.211 115 L C 1.922 178.557 176.870 -0.391 0.000 1.071 115 L CA 1.317 55.930 54.840 -0.377 0.000 0.749 115 L CB -0.475 41.309 42.059 -0.457 0.000 0.890 115 L HN -0.060 nan 8.230 nan 0.000 0.431 116 I N -0.167 120.156 120.570 -0.412 0.000 2.226 116 I HA -0.288 3.774 4.170 -0.180 0.000 0.245 116 I C 2.526 178.197 176.117 -0.743 0.000 1.100 116 I CA 1.426 62.334 61.300 -0.653 0.000 1.374 116 I CB -0.700 36.934 38.000 -0.610 0.000 1.057 116 I HN 0.329 nan 8.210 nan 0.000 0.413 117 K N 0.392 120.563 120.400 -0.382 0.000 2.020 117 K HA -0.213 3.999 4.320 -0.180 0.000 0.212 117 K C 2.096 178.630 176.600 -0.111 0.000 1.050 117 K CA 2.161 58.353 56.287 -0.159 0.000 0.929 117 K CB -0.223 32.227 32.500 -0.084 0.000 0.714 117 K HN 0.173 nan 8.250 nan 0.000 0.443 118 V N 0.729 120.546 119.914 -0.162 0.000 2.343 118 V HA -0.193 3.819 4.120 -0.180 0.000 0.247 118 V C 2.475 178.518 176.094 -0.086 0.000 1.051 118 V CA 2.137 64.365 62.300 -0.120 0.000 1.036 118 V CB -1.001 30.717 31.823 -0.176 0.000 0.654 118 V HN 0.654 nan 8.190 nan 0.000 0.451 119 G N -0.476 108.230 108.800 -0.156 0.000 2.446 119 G HA2 -0.237 3.615 3.960 -0.180 0.000 0.217 119 G HA3 -0.237 3.615 3.960 -0.180 0.000 0.217 119 G C 1.416 176.469 174.900 0.256 0.000 1.168 119 G CA 0.845 45.977 45.100 0.055 0.000 0.771 119 G HN 0.407 nan 8.290 nan 0.000 0.551 120 F N 2.334 122.318 119.950 0.055 0.000 2.134 120 F HA -0.104 4.316 4.527 -0.179 0.000 0.299 120 F C 3.161 178.980 175.800 0.032 0.000 1.097 120 F CA 0.978 58.998 58.000 0.035 0.000 1.264 120 F CB -1.058 37.949 39.000 0.010 0.000 1.001 120 F HN 0.313 nan 8.300 nan 0.000 0.479 121 S N 0.027 115.857 115.700 0.217 0.000 2.419 121 S HA -0.143 4.219 4.470 -0.180 0.000 0.233 121 S C 1.794 176.468 174.600 0.124 0.000 1.016 121 S CA 1.038 59.317 58.200 0.132 0.000 0.974 121 S CB -0.851 62.400 63.200 0.085 0.000 0.786 121 S HN 0.445 nan 8.310 nan 0.000 0.492 122 L N 0.543 121.857 121.223 0.152 0.000 2.567 122 L HA 0.381 4.613 4.340 -0.180 0.000 0.225 122 L C 0.433 177.363 176.870 0.100 0.000 1.119 122 L CA -0.229 54.703 54.840 0.152 0.000 0.871 122 L CB -0.297 41.866 42.059 0.174 0.000 1.036 122 L HN 0.225 nan 8.230 nan 0.000 0.459 123 L N 2.122 123.400 121.223 0.091 0.000 2.525 123 L HA -0.032 4.200 4.340 -0.180 0.000 0.278 123 L C 0.229 177.084 176.870 -0.026 0.000 1.218 123 L CA 0.140 54.982 54.840 0.004 0.000 0.878 123 L CB 0.008 42.081 42.059 0.024 0.000 1.127 123 L HN 0.376 nan 8.230 nan 0.000 0.492 124 N N -0.049 118.596 118.700 -0.093 0.000 2.966 124 N HA 0.291 4.923 4.740 -0.180 0.000 0.314 124 N C -0.682 174.762 175.510 -0.111 0.000 1.397 124 N CA -0.968 52.028 53.050 -0.091 0.000 0.776 124 N CB 1.343 39.759 38.487 -0.119 0.000 1.576 124 N HN 0.268 nan 8.380 nan 0.000 0.592 125 S N -1.203 114.443 115.700 -0.091 0.000 2.506 125 S HA 0.604 4.966 4.470 -0.180 0.000 0.245 125 S C 0.211 174.761 174.600 -0.084 0.000 1.088 125 S CA -0.073 58.082 58.200 -0.075 0.000 1.099 125 S CB -1.069 62.105 63.200 -0.043 0.000 0.805 125 S HN 1.096 nan 8.310 nan 0.000 0.461 126 G N 1.092 109.803 108.800 -0.147 0.000 2.675 126 G HA2 -0.148 3.704 3.960 -0.180 0.000 0.686 126 G HA3 -0.148 3.704 3.960 -0.180 0.000 0.686 126 G C -1.115 173.714 174.900 -0.118 0.000 1.215 126 G CA -1.142 43.874 45.100 -0.139 0.000 0.777 126 G HN 0.214 nan 8.290 nan 0.000 0.638 127 Y N 1.329 121.639 120.300 0.016 0.000 2.299 127 Y HA 0.456 4.897 4.550 -0.181 0.000 0.326 127 Y C 1.194 177.104 175.900 0.016 0.000 1.164 127 Y CA 0.005 58.120 58.100 0.025 0.000 1.234 127 Y CB 1.032 39.512 38.460 0.034 0.000 1.219 127 Y HN 0.869 nan 8.280 nan 0.000 0.497 128 D N 0.759 121.274 120.400 0.191 0.000 2.371 128 D HA 0.086 4.619 4.640 -0.180 0.000 0.242 128 D C 0.562 176.914 176.300 0.087 0.000 1.218 128 D CA -0.352 53.711 54.000 0.105 0.000 0.945 128 D CB 0.810 41.654 40.800 0.074 0.000 1.137 128 D HN 0.475 nan 8.370 nan 0.000 0.464 129 K N 0.100 120.532 120.400 0.054 0.000 2.063 129 K HA -0.248 3.964 4.320 -0.180 0.000 0.208 129 K C 1.739 178.355 176.600 0.027 0.000 1.048 129 K CA 1.706 58.016 56.287 0.038 0.000 0.928 129 K CB -0.402 32.114 32.500 0.027 0.000 0.713 129 K HN 0.505 nan 8.250 nan 0.000 0.442 130 N N 1.336 120.051 118.700 0.026 0.000 2.069 130 N HA -0.201 4.431 4.740 -0.180 0.000 0.191 130 N C 1.496 177.005 175.510 -0.001 0.000 1.031 130 N CA 1.709 54.767 53.050 0.014 0.000 0.852 130 N CB 0.087 38.584 38.487 0.018 0.000 1.018 130 N HN 0.228 nan 8.380 nan 0.000 0.423 131 E N -0.371 119.830 120.200 0.003 0.000 2.106 131 E HA -0.102 4.140 4.350 -0.180 0.000 0.192 131 E C 2.037 178.558 176.600 -0.132 0.000 0.984 131 E CA 0.932 57.300 56.400 -0.054 0.000 0.806 131 E CB -0.049 29.650 29.700 -0.002 0.000 0.750 131 E HN 0.479 nan 8.360 nan 0.000 0.458 132 I N 1.298 121.825 120.570 -0.071 0.000 2.142 132 I HA -0.294 3.768 4.170 -0.180 0.000 0.240 132 I C 2.593 178.683 176.117 -0.044 0.000 1.078 132 I CA 1.031 62.290 61.300 -0.068 0.000 1.343 132 I CB -0.368 37.641 38.000 0.015 0.000 1.046 132 I HN 0.087 nan 8.210 nan 0.000 0.405 133 A N 0.197 123.007 122.820 -0.017 0.000 1.873 133 A HA -0.319 3.893 4.320 -0.180 0.000 0.218 133 A C 2.263 179.841 177.584 -0.011 0.000 1.193 133 A CA 2.003 54.037 52.037 -0.005 0.000 0.629 133 A CB -0.828 18.173 19.000 0.003 0.000 0.826 133 A HN 0.497 nan 8.150 nan 0.000 0.447 134 Q N -0.775 119.008 119.800 -0.028 0.000 2.096 134 Q HA -0.147 4.085 4.340 -0.180 0.000 0.204 134 Q C 2.119 178.099 176.000 -0.033 0.000 0.982 134 Q CA 1.663 57.448 55.803 -0.029 0.000 0.850 134 Q CB -0.331 28.381 28.738 -0.043 0.000 0.901 134 Q HN 0.773 nan 8.270 nan 0.000 0.422 135 I N -0.233 120.290 120.570 -0.079 0.000 2.142 135 I HA -0.264 3.798 4.170 -0.180 0.000 0.240 135 I C 2.214 178.345 176.117 0.022 0.000 1.078 135 I CA 0.905 62.165 61.300 -0.068 0.000 1.343 135 I CB -0.296 37.599 38.000 -0.174 0.000 1.046 135 I HN 0.035 nan 8.210 nan 0.000 0.405 136 V N 1.104 121.032 119.914 0.025 0.000 2.392 136 V HA -0.307 3.705 4.120 -0.180 0.000 0.249 136 V C 2.693 178.832 176.094 0.074 0.000 1.059 136 V CA 1.917 64.257 62.300 0.067 0.000 1.051 136 V CB -1.117 30.739 31.823 0.055 0.000 0.658 136 V HN 0.503 nan 8.190 nan 0.000 0.455 137 A N 0.008 122.858 122.820 0.050 0.000 1.877 137 A HA -0.239 3.973 4.320 -0.180 0.000 0.216 137 A C 2.401 180.029 177.584 0.075 0.000 1.186 137 A CA 1.875 53.943 52.037 0.051 0.000 0.620 137 A CB -0.538 18.481 19.000 0.031 0.000 0.822 137 A HN 0.476 nan 8.150 nan 0.000 0.443 138 R N -0.630 119.921 120.500 0.086 0.000 2.091 138 R HA -0.126 4.106 4.340 -0.180 0.000 0.238 138 R C 2.047 178.474 176.300 0.212 0.000 1.136 138 R CA 1.634 57.816 56.100 0.136 0.000 0.959 138 R CB -0.604 29.776 30.300 0.134 0.000 0.856 138 R HN 0.614 nan 8.270 nan 0.000 0.437 139 I N -0.145 120.575 120.570 0.249 0.000 2.127 139 I HA -0.236 3.826 4.170 -0.180 0.000 0.241 139 I C 2.588 178.838 176.117 0.222 0.000 1.075 139 I CA 1.696 63.210 61.300 0.358 0.000 1.334 139 I CB -0.804 37.401 38.000 0.342 0.000 1.040 139 I HN 0.322 nan 8.210 nan 0.000 0.405 140 G N 0.791 109.670 108.800 0.131 0.000 2.442 140 G HA2 -0.191 3.661 3.960 -0.180 0.000 0.219 140 G HA3 -0.191 3.661 3.960 -0.180 0.000 0.219 140 G C 1.627 176.554 174.900 0.045 0.000 1.141 140 G CA 0.529 45.670 45.100 0.069 0.000 0.763 140 G HN 0.312 nan 8.290 nan 0.000 0.554 141 L N 0.429 121.682 121.223 0.051 0.000 2.554 141 L HA 0.233 4.465 4.340 -0.180 0.000 0.226 141 L C 2.139 179.004 176.870 -0.009 0.000 1.137 141 L CA 0.347 55.202 54.840 0.025 0.000 0.863 141 L CB -0.086 41.994 42.059 0.036 0.000 0.985 141 L HN 0.347 nan 8.230 nan 0.000 0.451 142 G N 1.146 109.915 108.800 -0.050 0.000 2.212 142 G HA2 -0.313 3.539 3.960 -0.180 0.000 0.267 142 G HA3 -0.313 3.539 3.960 -0.180 0.000 0.267 142 G C 0.303 175.046 174.900 -0.261 0.000 1.002 142 G CA 0.169 45.097 45.100 -0.286 0.000 0.729 142 G HN 0.349 nan 8.290 nan 0.000 0.517 143 I N 1.171 121.757 120.570 0.026 0.000 2.395 143 I HA 0.471 4.533 4.170 -0.180 0.000 0.289 143 I C 1.451 177.822 176.117 0.423 0.000 1.023 143 I CA -0.063 61.339 61.300 0.170 0.000 1.350 143 I CB 1.165 39.231 38.000 0.110 0.000 1.409 143 I HN 0.137 nan 8.210 nan 0.000 0.507 144 G N 5.143 114.172 108.800 0.382 0.000 2.588 144 G HA2 0.349 4.201 3.960 -0.180 0.000 0.281 144 G HA3 0.349 4.201 3.960 -0.180 0.000 0.281 144 G C -0.268 174.636 174.900 0.007 0.000 1.236 144 G CA -0.802 44.376 45.100 0.130 0.000 0.969 144 G HN 0.759 nan 8.290 nan 0.000 0.504 145 R N -1.547 118.895 120.500 -0.096 0.000 2.210 145 R HA 0.496 4.728 4.340 -0.180 0.000 0.338 145 R C 1.039 177.300 176.300 -0.065 0.000 1.062 145 R CA 0.159 56.202 56.100 -0.096 0.000 0.902 145 R CB -0.260 29.932 30.300 -0.179 0.000 1.050 145 R HN 0.755 nan 8.270 nan 0.000 0.461 146 H N 2.637 121.685 119.070 -0.036 0.000 2.268 146 H HA -0.008 4.440 4.556 -0.180 0.000 0.304 146 H C 1.205 176.518 175.328 -0.024 0.000 1.064 146 H CA 1.280 57.316 56.048 -0.020 0.000 1.316 146 H CB -0.460 29.299 29.762 -0.006 0.000 1.386 146 H HN 0.895 nan 8.280 nan 0.000 0.496 147 E N 0.757 120.940 120.200 -0.028 0.000 2.435 147 E HA 0.392 4.634 4.350 -0.180 0.000 0.254 147 E C 0.604 177.183 176.600 -0.034 0.000 1.289 147 E CA 0.227 56.613 56.400 -0.024 0.000 0.983 147 E CB -0.996 28.692 29.700 -0.020 0.000 1.010 147 E HN 1.083 nan 8.360 nan 0.000 0.509 148 D N 1.279 121.667 120.400 -0.021 0.000 2.671 148 D HA 0.184 4.716 4.640 -0.180 0.000 0.228 148 D C 0.101 176.384 176.300 -0.029 0.000 1.102 148 D CA 0.024 54.014 54.000 -0.017 0.000 1.044 148 D CB -0.711 40.092 40.800 0.005 0.000 1.113 148 D HN 0.470 nan 8.370 nan 0.000 0.480 149 N N 0.819 119.472 118.700 -0.077 0.000 2.479 149 N HA 0.079 4.711 4.740 -0.180 0.000 0.285 149 N C -0.316 175.080 175.510 -0.191 0.000 1.075 149 N CA -0.475 52.515 53.050 -0.101 0.000 0.967 149 N CB 0.914 39.333 38.487 -0.113 0.000 1.137 149 N HN 0.228 nan 8.380 nan 0.000 0.472 150 N N 2.001 120.643 118.700 -0.096 0.000 2.327 150 N HA 0.071 4.703 4.740 -0.180 0.000 0.231 150 N C -1.027 174.478 175.510 -0.008 0.000 1.130 150 N CA 0.232 53.255 53.050 -0.046 0.000 0.845 150 N CB 0.422 39.014 38.487 0.176 0.000 1.073 150 N HN 0.590 nan 8.380 nan 0.000 0.496 151 E N 0.392 120.468 120.200 -0.206 0.000 2.113 151 E HA 0.257 4.499 4.350 -0.180 0.000 0.273 151 E C -1.032 175.424 176.600 -0.239 0.000 0.924 151 E CA -0.399 55.940 56.400 -0.103 0.000 0.764 151 E CB 0.958 30.551 29.700 -0.179 0.000 1.104 151 E HN 0.128 nan 8.360 nan 0.000 0.406 152 Y N 1.919 122.287 120.300 0.113 0.000 2.376 152 Y HA 0.368 4.810 4.550 -0.180 0.000 0.340 152 Y C 0.339 176.294 175.900 0.091 0.000 0.965 152 Y CA -0.922 57.251 58.100 0.120 0.000 1.078 152 Y CB 1.081 39.695 38.460 0.258 0.000 1.193 152 Y HN 0.384 nan 8.280 nan 0.000 0.452 153 I N 2.850 123.516 120.570 0.159 0.000 2.779 153 I HA -0.105 3.957 4.170 -0.180 0.000 0.285 153 I C 1.530 177.785 176.117 0.230 0.000 1.134 153 I CA -0.194 61.198 61.300 0.153 0.000 1.398 153 I CB 0.726 38.747 38.000 0.035 0.000 1.404 153 I HN 0.970 nan 8.210 nan 0.000 0.587 154 C N 1.213 120.670 119.300 0.261 0.000 2.376 154 C HA -0.195 4.157 4.460 -0.180 0.000 0.275 154 C C 2.836 177.935 174.990 0.182 0.000 1.200 154 C CA 1.116 60.282 59.018 0.247 0.000 1.756 154 C CB -1.870 26.006 27.740 0.227 0.000 2.050 154 C HN 0.939 nan 8.230 nan 0.000 0.460 155 S N 1.577 117.342 115.700 0.109 0.000 2.402 155 S HA -0.168 4.194 4.470 -0.180 0.000 0.229 155 S C 1.605 176.223 174.600 0.030 0.000 1.021 155 S CA 1.573 59.790 58.200 0.028 0.000 0.974 155 S CB -0.806 62.401 63.200 0.013 0.000 0.800 155 S HN 0.802 nan 8.310 nan 0.000 0.484 156 E N 0.552 120.779 120.200 0.045 0.000 2.110 156 E HA -0.095 4.147 4.350 -0.180 0.000 0.193 156 E C 1.675 178.409 176.600 0.223 0.000 0.988 156 E CA 1.277 57.736 56.400 0.097 0.000 0.804 156 E CB -0.293 29.461 29.700 0.091 0.000 0.745 156 E HN 0.670 nan 8.360 nan 0.000 0.458 157 F N 1.212 121.208 119.950 0.077 0.000 2.084 157 F HA -0.192 4.226 4.527 -0.182 0.000 0.296 157 F C 2.124 177.906 175.800 -0.029 0.000 1.111 157 F CA 1.053 58.972 58.000 -0.136 0.000 1.224 157 F CB -0.386 38.522 39.000 -0.153 0.000 0.991 157 F HN -0.231 nan 8.300 nan 0.000 0.471 158 V N 1.099 121.011 119.914 -0.003 0.000 2.324 158 V HA -0.371 3.641 4.120 -0.180 0.000 0.250 158 V C 2.220 178.397 176.094 0.138 0.000 1.060 158 V CA 2.308 64.614 62.300 0.009 0.000 1.042 158 V CB -1.160 30.723 31.823 0.099 0.000 0.650 158 V HN 0.477 nan 8.190 nan 0.000 0.450 159 N N 0.031 118.804 118.700 0.122 0.000 2.120 159 N HA -0.189 4.443 4.740 -0.180 0.000 0.188 159 N C 1.850 177.431 175.510 0.119 0.000 1.024 159 N CA 1.409 54.601 53.050 0.236 0.000 0.852 159 N CB -0.154 38.431 38.487 0.163 0.000 1.003 159 N HN 0.369 nan 8.380 nan 0.000 0.424 160 E N -0.005 120.186 120.200 -0.015 0.000 2.085 160 E HA -0.137 4.105 4.350 -0.180 0.000 0.194 160 E C 2.191 178.699 176.600 -0.154 0.000 0.994 160 E CA 0.835 57.196 56.400 -0.065 0.000 0.801 160 E CB -0.687 28.972 29.700 -0.068 0.000 0.743 160 E HN 0.476 nan 8.360 nan 0.000 0.453 161 C N -0.042 119.075 119.300 -0.305 0.000 2.429 161 C HA -0.108 4.244 4.460 -0.180 0.000 0.277 161 C C 2.531 177.344 174.990 -0.294 0.000 1.262 161 C CA 0.363 59.161 59.018 -0.366 0.000 1.733 161 C CB -1.345 26.067 27.740 -0.547 0.000 2.010 161 C HN 0.299 nan 8.230 nan 0.000 0.483 162 F N 1.180 121.033 119.950 -0.162 0.000 2.206 162 F HA -0.055 4.369 4.527 -0.172 0.000 0.298 162 F C 2.430 178.114 175.800 -0.193 0.000 1.090 162 F CA 1.618 59.512 58.000 -0.175 0.000 1.323 162 F CB -0.463 38.444 39.000 -0.155 0.000 1.028 162 F HN 0.151 nan 8.300 nan 0.000 0.492 163 K N 0.629 121.049 120.400 0.033 0.000 2.044 163 K HA -0.206 4.006 4.320 -0.180 0.000 0.210 163 K C 1.646 178.209 176.600 -0.061 0.000 1.049 163 K CA 1.395 57.667 56.287 -0.025 0.000 0.927 163 K CB -0.020 32.479 32.500 -0.002 0.000 0.713 163 K HN -0.010 nan 8.250 nan 0.000 0.443 164 K N 0.951 121.301 120.400 -0.082 0.000 2.525 164 K HA -0.038 4.174 4.320 -0.180 0.000 0.192 164 K C 1.441 177.969 176.600 -0.119 0.000 1.029 164 K CA 0.611 56.842 56.287 -0.093 0.000 1.029 164 K CB 0.053 32.497 32.500 -0.094 0.000 0.814 164 K HN 0.522 nan 8.250 nan 0.000 0.503 165 I N -4.888 115.597 120.570 -0.142 0.000 3.947 165 I HA 0.360 4.422 4.170 -0.180 0.000 0.327 165 I C 0.729 176.770 176.117 -0.128 0.000 1.519 165 I CA -0.049 61.163 61.300 -0.148 0.000 1.122 165 I CB 0.732 38.609 38.000 -0.205 0.000 1.146 165 I HN 0.072 nan 8.210 nan 0.000 0.442 166 G N 1.294 110.028 108.800 -0.109 0.000 2.217 166 G HA2 -0.229 3.623 3.960 -0.180 0.000 0.246 166 G HA3 -0.229 3.623 3.960 -0.180 0.000 0.246 166 G C 0.176 174.996 174.900 -0.134 0.000 0.990 166 G CA 0.060 45.097 45.100 -0.105 0.000 0.627 166 G HN 0.293 nan 8.290 nan 0.000 0.522 167 V N 2.156 121.972 119.914 -0.163 0.000 2.387 167 V HA 0.613 4.625 4.120 -0.180 0.000 0.260 167 V C 0.772 176.668 176.094 -0.330 0.000 1.054 167 V CA 0.625 62.765 62.300 -0.268 0.000 0.967 167 V CB 0.259 31.879 31.823 -0.340 0.000 1.036 167 V HN 0.796 nan 8.190 nan 0.000 0.481 168 E N 4.737 124.769 120.200 -0.280 0.000 2.277 168 E HA 0.661 4.903 4.350 -0.180 0.000 0.274 168 E C -1.061 175.346 176.600 -0.322 0.000 1.022 168 E CA -0.528 55.737 56.400 -0.225 0.000 0.853 168 E CB 1.130 30.775 29.700 -0.092 0.000 1.086 168 E HN 0.471 nan 8.360 nan 0.000 0.397 169 F N -0.181 119.765 119.950 -0.007 0.000 2.444 169 F HA 0.490 4.906 4.527 -0.185 0.000 0.342 169 F C 1.183 176.968 175.800 -0.026 0.000 1.121 169 F CA -1.114 56.880 58.000 -0.010 0.000 0.997 169 F CB 1.593 40.571 39.000 -0.037 0.000 1.130 169 F HN 0.677 nan 8.300 nan 0.000 0.454 170 L N 2.831 124.166 121.223 0.187 0.000 2.921 170 L HA 0.318 4.550 4.340 -0.180 0.000 0.299 170 L C 0.889 177.730 176.870 -0.048 0.000 1.120 170 L CA 1.233 56.118 54.840 0.074 0.000 1.158 170 L CB -2.049 40.060 42.059 0.083 0.000 1.518 170 L HN 0.993 nan 8.230 nan 0.000 0.433 171 T N 0.174 114.685 114.554 -0.071 0.000 3.240 171 T HA 0.523 4.765 4.350 -0.180 0.000 0.248 171 T C 0.487 175.111 174.700 -0.128 0.000 0.929 171 T CA 0.520 62.517 62.100 -0.173 0.000 0.939 171 T CB -0.817 68.009 68.868 -0.070 0.000 1.114 171 T HN 1.211 nan 8.240 nan 0.000 0.558 177 I N 3.878 124.239 120.570 -0.349 0.000 2.667 177 I HA 0.464 4.526 4.170 -0.180 0.000 0.288 177 I C -1.892 174.197 176.117 -0.047 0.000 1.267 177 I CA -0.203 61.057 61.300 -0.066 0.000 1.055 177 I CB 0.975 38.907 38.000 -0.113 0.000 1.294 177 I HN 0.457 nan 8.210 nan 0.000 0.429 178 F N 7.526 127.757 119.950 0.467 0.000 2.509 178 F HA 0.581 4.998 4.527 -0.183 0.000 0.334 178 F C -1.639 174.224 175.800 0.106 0.000 1.060 178 F CA -1.757 56.416 58.000 0.288 0.000 0.997 178 F CB 0.513 39.673 39.000 0.267 0.000 1.271 178 F HN 0.289 nan 8.300 nan 0.000 0.488 179 P HA -0.218 nan 4.420 nan 0.000 0.216 179 P C 1.453 178.706 177.300 -0.078 0.000 1.150 179 P CA 1.571 64.686 63.100 0.024 0.000 0.843 179 P CB 0.238 31.979 31.700 0.070 0.000 0.787 180 E N -0.420 119.788 120.200 0.014 0.000 2.065 180 E HA -0.261 3.981 4.350 -0.180 0.000 0.201 180 E C 1.758 178.270 176.600 -0.146 0.000 1.016 180 E CA 1.850 58.210 56.400 -0.067 0.000 0.818 180 E CB -1.031 28.599 29.700 -0.116 0.000 0.749 180 E HN 0.414 nan 8.360 nan 0.000 0.453 181 H N -0.714 118.356 119.070 0.001 0.000 2.456 181 H HA -0.021 4.428 4.556 -0.179 0.000 0.296 181 H C 2.024 177.238 175.328 -0.190 0.000 1.079 181 H CA 1.451 57.472 56.048 -0.044 0.000 1.322 181 H CB -0.086 29.684 29.762 0.015 0.000 1.388 181 H HN 0.229 nan 8.280 nan 0.000 0.538 182 I N 0.110 120.527 120.570 -0.256 0.000 2.233 182 I HA -0.183 3.879 4.170 -0.180 0.000 0.243 182 I C 2.656 178.575 176.117 -0.329 0.000 1.093 182 I CA 0.810 61.778 61.300 -0.554 0.000 1.380 182 I CB -0.318 37.232 38.000 -0.750 0.000 1.067 182 I HN 0.304 nan 8.210 nan 0.000 0.413 183 A N 0.824 123.424 122.820 -0.367 0.000 1.940 183 A HA -0.165 4.047 4.320 -0.180 0.000 0.219 183 A C 2.420 179.975 177.584 -0.048 0.000 1.176 183 A CA 1.996 53.843 52.037 -0.318 0.000 0.631 183 A CB -0.763 17.747 19.000 -0.816 0.000 0.814 183 A HN 0.446 nan 8.150 nan 0.000 0.446 184 A N -0.795 121.984 122.820 -0.069 0.000 2.123 184 A HA 0.058 4.270 4.320 -0.180 0.000 0.214 184 A C 1.009 178.532 177.584 -0.101 0.000 1.152 184 A CA 0.464 52.475 52.037 -0.044 0.000 0.728 184 A CB -0.339 18.632 19.000 -0.049 0.000 0.814 184 A HN 0.514 nan 8.150 nan 0.000 0.464 185 D N -0.449 119.915 120.400 -0.060 0.000 2.450 185 D HA -0.025 4.507 4.640 -0.180 0.000 0.247 185 D C 0.514 176.764 176.300 -0.084 0.000 1.162 185 D CA 0.275 54.253 54.000 -0.037 0.000 0.879 185 D CB 0.263 41.171 40.800 0.180 0.000 1.163 185 D HN 0.550 nan 8.370 nan 0.000 0.472 186 H N 2.274 121.282 119.070 -0.103 0.000 2.489 186 H HA -0.131 4.305 4.556 -0.200 0.000 0.295 186 H C 0.818 175.921 175.328 -0.374 0.000 1.082 186 H CA 1.124 57.021 56.048 -0.253 0.000 1.295 186 H CB 0.207 29.765 29.762 -0.339 0.000 1.380 186 H HN 0.583 nan 8.280 nan 0.000 0.548 187 H N -0.950 118.094 119.070 -0.043 0.000 2.539 187 H HA 0.166 4.619 4.556 -0.172 0.000 0.269 187 H C -0.207 174.872 175.328 -0.416 0.000 0.980 187 H CA -0.216 55.669 56.048 -0.272 0.000 1.152 187 H CB 0.692 30.180 29.762 -0.455 0.000 1.407 187 H HN 0.010 nan 8.280 nan 0.000 0.564 188 V N 2.625 122.460 119.914 -0.133 0.000 2.347 188 V HA 0.190 4.202 4.120 -0.180 0.000 0.280 188 V C -0.342 175.721 176.094 -0.051 0.000 1.021 188 V CA -0.526 61.728 62.300 -0.076 0.000 0.847 188 V CB 1.104 32.923 31.823 -0.006 0.000 0.990 188 V HN 0.248 nan 8.190 nan 0.000 0.444 189 L N 7.764 128.964 121.223 -0.038 0.000 2.296 189 L HA 0.514 4.746 4.340 -0.180 0.000 0.286 189 L C -2.454 174.369 176.870 -0.078 0.000 1.023 189 L CA -1.912 52.885 54.840 -0.072 0.000 0.812 189 L CB 1.764 43.800 42.059 -0.038 0.000 1.223 189 L HN 0.384 nan 8.230 nan 0.000 0.421 190 P HA 0.208 nan 4.420 nan 0.000 0.271 190 P C 0.207 177.478 177.300 -0.048 0.000 1.216 190 P CA 0.056 62.997 63.100 -0.266 0.000 0.771 190 P CB 1.286 32.563 31.700 -0.704 0.000 0.864 191 I N 1.206 121.829 120.570 0.090 0.000 3.132 191 I HA 0.319 4.381 4.170 -0.180 0.000 0.255 191 I C 0.788 176.978 176.117 0.122 0.000 1.118 191 I CA 0.464 61.820 61.300 0.093 0.000 1.463 191 I CB 0.167 38.234 38.000 0.112 0.000 1.356 191 I HN 0.337 nan 8.210 nan 0.000 0.463 192 A N 0.181 123.123 122.820 0.204 0.000 2.608 192 A HA 0.470 4.682 4.320 -0.180 0.000 0.292 192 A C -1.259 176.500 177.584 0.290 0.000 1.066 192 A CA -0.398 51.762 52.037 0.205 0.000 0.676 192 A CB 1.238 20.316 19.000 0.130 0.000 1.277 192 A HN 0.169 nan 8.150 nan 0.000 0.413 193 Q N 0.834 120.767 119.800 0.221 0.000 2.235 193 Q HA 0.619 4.851 4.340 -0.180 0.000 0.250 193 Q C -1.033 174.939 176.000 -0.047 0.000 0.909 193 Q CA -0.451 55.331 55.803 -0.035 0.000 0.910 193 Q CB 0.687 29.383 28.738 -0.069 0.000 1.223 193 Q HN 0.633 nan 8.270 nan 0.000 0.432 194 I N 3.430 123.934 120.570 -0.111 0.000 2.371 194 I HA 0.121 4.183 4.170 -0.180 0.000 0.290 194 I C 0.758 176.865 176.117 -0.017 0.000 1.028 194 I CA -0.226 61.079 61.300 0.009 0.000 1.345 194 I CB 0.964 39.016 38.000 0.087 0.000 1.407 194 I HN 0.767 nan 8.210 nan 0.000 0.501 195 E N 0.000 120.218 120.200 0.031 0.000 2.725 195 E HA 0.000 4.242 4.350 -0.180 0.000 0.291 195 E CA 0.000 56.413 56.400 0.022 0.000 0.976 195 E CB 0.000 29.725 29.700 0.041 0.000 0.812 195 E HN 0.000 nan 8.360 nan 0.000 0.440