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 3bcv_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIPKVSVIVP IYNVEKYLDQ CVQALLAQTL SDIEIILIDD ESPDNCPKIC DATA SEQUENCE DDYAAQYPNI KVIHKKNAGL GXACNSGLDV ATGEYVAFCD SDDYVDSDXY DATA SEQUENCE XTXYNVAQKY TCDAVFTXXX XXXXXXXXXX XXXXXXXFKL YKNKNEIHTL DATA SEQUENCE LKDLIASDPY AREERAIQVS AKVVLYRRNL IEKKHLRFVS ERILPSEDLI DATA SEQUENCE FNVDVLANSN IVCVLP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.875 176.870 0.008 0.000 1.165 3 L CA 0.000 54.846 54.840 0.009 0.000 0.813 3 L CB 0.000 42.066 42.059 0.012 0.000 0.961 4 I N 2.291 122.869 120.570 0.013 0.000 2.365 4 I HA 0.348 4.518 4.170 0.000 0.000 0.291 4 I C -2.180 173.946 176.117 0.015 0.000 1.004 4 I CA -1.505 59.803 61.300 0.013 0.000 1.311 4 I CB 0.432 38.443 38.000 0.017 0.000 1.401 4 I HN -0.048 nan 8.210 nan 0.000 0.491 5 P HA 0.124 nan 4.420 nan 0.000 0.267 5 P C 0.221 177.533 177.300 0.020 0.000 1.200 5 P CA -0.230 62.865 63.100 -0.008 0.000 0.772 5 P CB 0.697 32.383 31.700 -0.023 0.000 0.855 6 K N 0.389 120.779 120.400 -0.016 0.000 2.031 6 K HA 0.070 4.390 4.320 0.000 0.000 0.205 6 K C 0.128 176.814 176.600 0.143 0.000 1.049 6 K CA 1.010 57.315 56.287 0.030 0.000 0.939 6 K CB 0.100 32.395 32.500 -0.341 0.000 0.717 6 K HN 0.210 nan 8.250 nan 0.000 0.438 7 V N 0.771 120.679 119.914 -0.010 0.000 2.733 7 V HA 0.167 4.287 4.120 0.000 0.000 0.306 7 V C -1.024 174.999 176.094 -0.118 0.000 1.084 7 V CA -0.884 61.405 62.300 -0.018 0.000 0.905 7 V CB 2.059 33.796 31.823 -0.144 0.000 1.010 7 V HN -0.020 nan 8.190 nan 0.000 0.424 8 S N 2.966 118.606 115.700 -0.101 0.000 2.429 8 S HA 0.598 5.068 4.470 0.000 0.000 0.302 8 S C -0.348 174.119 174.600 -0.222 0.000 1.115 8 S CA -0.459 57.657 58.200 -0.141 0.000 1.095 8 S CB 1.485 64.625 63.200 -0.100 0.000 0.987 8 S HN 0.479 nan 8.310 nan 0.000 0.474 9 V N 5.658 125.423 119.914 -0.249 0.000 2.328 9 V HA 0.396 4.516 4.120 0.000 0.000 0.278 9 V C -0.193 175.789 176.094 -0.187 0.000 1.021 9 V CA -0.509 61.632 62.300 -0.266 0.000 0.838 9 V CB 0.794 32.430 31.823 -0.311 0.000 0.999 9 V HN 0.768 nan 8.190 nan 0.000 0.447 10 I N 5.396 125.841 120.570 -0.207 0.000 2.342 10 I HA 0.396 4.566 4.170 0.000 0.000 0.291 10 I C -0.388 175.736 176.117 0.012 0.000 1.010 10 I CA -0.516 60.725 61.300 -0.100 0.000 1.308 10 I CB 1.676 39.619 38.000 -0.095 0.000 1.400 10 I HN 0.259 nan 8.210 nan 0.000 0.488 11 V N 8.369 128.287 119.914 0.005 0.000 2.326 11 V HA 0.315 4.435 4.120 0.000 0.000 0.281 11 V C -2.210 173.897 176.094 0.021 0.000 1.015 11 V CA -1.640 60.673 62.300 0.022 0.000 0.823 11 V CB 1.392 33.207 31.823 -0.013 0.000 1.009 11 V HN 0.585 nan 8.190 nan 0.000 0.436 12 P HA 0.422 nan 4.420 nan 0.000 0.287 12 P C -0.768 176.554 177.300 0.035 0.000 1.294 12 P CA -0.047 63.055 63.100 0.004 0.000 0.776 12 P CB 1.272 32.938 31.700 -0.056 0.000 0.889 13 I N 4.940 125.545 120.570 0.058 0.000 2.406 13 I HA 0.385 4.555 4.170 0.000 0.000 0.290 13 I C -0.716 175.504 176.117 0.171 0.000 0.999 13 I CA -0.834 60.521 61.300 0.092 0.000 1.124 13 I CB 1.471 39.509 38.000 0.063 0.000 1.289 13 I HN 0.332 nan 8.210 nan 0.000 0.441 14 Y N 6.545 126.862 120.300 0.029 0.000 2.274 14 Y HA 0.257 4.807 4.550 0.000 0.000 0.323 14 Y C 0.005 175.931 175.900 0.044 0.000 1.171 14 Y CA -0.850 57.268 58.100 0.030 0.000 1.163 14 Y CB 0.863 39.331 38.460 0.013 0.000 1.183 14 Y HN 0.642 nan 8.280 nan 0.000 0.424 15 N N 4.094 122.513 118.700 -0.468 0.000 2.642 15 N HA -0.142 4.598 4.740 0.000 0.000 0.269 15 N C -0.381 175.098 175.510 -0.052 0.000 1.073 15 N CA 1.558 54.426 53.050 -0.304 0.000 0.748 15 N CB -0.632 37.620 38.487 -0.391 0.000 0.894 15 N HN 0.902 nan 8.380 nan 0.000 0.548 16 V N -2.078 117.835 119.914 -0.002 0.000 3.293 16 V HA 0.170 4.290 4.120 0.000 0.000 0.381 16 V C 1.426 177.538 176.094 0.031 0.000 1.465 16 V CA 0.409 62.779 62.300 0.117 0.000 1.331 16 V CB 0.664 32.621 31.823 0.224 0.000 1.160 16 V HN 0.380 nan 8.190 nan 0.000 0.565 17 E N 2.115 122.288 120.200 -0.045 0.000 2.273 17 E HA -0.270 4.080 4.350 0.000 0.000 0.198 17 E C 1.618 178.158 176.600 -0.100 0.000 1.002 17 E CA 1.975 58.345 56.400 -0.050 0.000 0.828 17 E CB -0.027 29.636 29.700 -0.062 0.000 0.747 17 E HN 0.767 nan 8.360 nan 0.000 0.491 18 K N -1.029 119.219 120.400 -0.254 0.000 2.426 18 K HA 0.005 4.325 4.320 0.000 0.000 0.193 18 K C 0.715 177.079 176.600 -0.392 0.000 1.028 18 K CA 0.619 56.676 56.287 -0.383 0.000 1.047 18 K CB 0.235 32.390 32.500 -0.575 0.000 0.821 18 K HN 0.337 nan 8.250 nan 0.000 0.513 19 Y N -1.389 118.913 120.300 0.004 0.000 2.526 19 Y HA 0.065 4.615 4.550 0.000 0.000 0.265 19 Y C 1.701 177.608 175.900 0.013 0.000 1.092 19 Y CA -0.661 57.441 58.100 0.004 0.000 1.277 19 Y CB 0.179 38.651 38.460 0.020 0.000 1.228 19 Y HN -0.133 nan 8.280 nan 0.000 0.507 20 L N 1.188 122.508 121.223 0.162 0.000 1.997 20 L HA -0.291 4.049 4.340 0.000 0.000 0.216 20 L C 1.745 178.663 176.870 0.080 0.000 1.074 20 L CA 2.049 56.951 54.840 0.104 0.000 0.763 20 L CB -0.712 41.404 42.059 0.096 0.000 0.890 20 L HN 0.194 nan 8.230 nan 0.000 0.434 21 D N -1.123 119.359 120.400 0.136 0.000 2.106 21 D HA -0.268 4.372 4.640 0.000 0.000 0.191 21 D C 2.120 178.485 176.300 0.107 0.000 0.997 21 D CA 1.652 55.773 54.000 0.202 0.000 0.834 21 D CB -0.099 40.811 40.800 0.183 0.000 0.956 21 D HN 0.391 nan 8.370 nan 0.000 0.448 22 Q N 0.305 120.144 119.800 0.065 0.000 2.181 22 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 22 Q C 2.237 178.271 176.000 0.056 0.000 0.980 22 Q CA 0.885 56.701 55.803 0.021 0.000 0.862 22 Q CB -0.631 28.061 28.738 -0.076 0.000 0.905 22 Q HN 0.368 nan 8.270 nan 0.000 0.429 23 C N -1.607 117.732 119.300 0.065 0.000 2.473 23 C HA -0.058 4.402 4.460 0.000 0.000 0.279 23 C C 2.439 177.413 174.990 -0.027 0.000 1.250 23 C CA 0.944 60.001 59.018 0.065 0.000 1.713 23 C CB -0.964 26.812 27.740 0.060 0.000 2.066 23 C HN 0.385 nan 8.230 nan 0.000 0.474 24 V N 0.859 120.681 119.914 -0.154 0.000 2.490 24 V HA -0.242 3.878 4.120 0.000 0.000 0.250 24 V C 2.540 178.474 176.094 -0.268 0.000 1.061 24 V CA 2.333 64.427 62.300 -0.343 0.000 1.064 24 V CB -1.091 30.220 31.823 -0.853 0.000 0.670 24 V HN 0.703 nan 8.190 nan 0.000 0.461 25 Q N -0.220 119.503 119.800 -0.127 0.000 2.224 25 Q HA -0.115 4.225 4.340 0.000 0.000 0.203 25 Q C 2.166 178.164 176.000 -0.004 0.000 0.970 25 Q CA 1.410 57.194 55.803 -0.031 0.000 0.865 25 Q CB -0.161 28.617 28.738 0.067 0.000 0.922 25 Q HN 0.664 nan 8.270 nan 0.000 0.445 26 A N 0.096 122.933 122.820 0.027 0.000 1.970 26 A HA -0.024 4.296 4.320 0.000 0.000 0.216 26 A C 1.834 179.445 177.584 0.044 0.000 1.170 26 A CA 0.556 52.635 52.037 0.070 0.000 0.645 26 A CB -0.255 18.828 19.000 0.139 0.000 0.816 26 A HN 0.406 nan 8.150 nan 0.000 0.447 27 L N -0.878 120.346 121.223 0.003 0.000 2.313 27 L HA 0.018 4.358 4.340 0.000 0.000 0.214 27 L C 2.115 178.951 176.870 -0.056 0.000 1.119 27 L CA 0.443 55.281 54.840 -0.003 0.000 0.809 27 L CB -0.263 41.761 42.059 -0.058 0.000 0.933 27 L HN 0.325 nan 8.230 nan 0.000 0.449 28 L N -0.504 120.661 121.223 -0.098 0.000 2.341 28 L HA 0.019 4.359 4.340 0.000 0.000 0.214 28 L C 2.346 179.195 176.870 -0.034 0.000 1.115 28 L CA 0.459 55.228 54.840 -0.118 0.000 0.820 28 L CB -0.259 41.663 42.059 -0.227 0.000 0.944 28 L HN 0.169 nan 8.230 nan 0.000 0.452 29 A N -1.651 121.168 122.820 -0.002 0.000 2.275 29 A HA 0.083 4.403 4.320 0.000 0.000 0.212 29 A C 0.860 178.461 177.584 0.029 0.000 1.201 29 A CA -0.197 51.855 52.037 0.024 0.000 0.843 29 A CB -0.051 18.973 19.000 0.039 0.000 0.873 29 A HN 0.186 nan 8.150 nan 0.000 0.492 30 Q N 0.216 120.036 119.800 0.033 0.000 2.414 30 Q HA 0.022 4.362 4.340 0.000 0.000 0.288 30 Q C 1.486 177.502 176.000 0.027 0.000 1.086 30 Q CA 1.132 56.966 55.803 0.052 0.000 0.943 30 Q CB 0.502 29.296 28.738 0.092 0.000 1.282 30 Q HN 0.565 nan 8.270 nan 0.000 0.438 31 T N -1.336 113.233 114.554 0.026 0.000 3.014 31 T HA 0.014 4.364 4.350 0.000 0.000 0.263 31 T C 0.935 175.631 174.700 -0.007 0.000 1.078 31 T CA -0.130 61.976 62.100 0.010 0.000 1.135 31 T CB 0.091 68.965 68.868 0.010 0.000 0.895 31 T HN 0.296 nan 8.240 nan 0.000 0.480 32 L N 3.862 125.077 121.223 -0.012 0.000 2.416 32 L HA 0.435 4.775 4.340 0.000 0.000 0.272 32 L C 0.517 177.331 176.870 -0.093 0.000 1.161 32 L CA -0.422 54.374 54.840 -0.074 0.000 0.845 32 L CB 0.759 42.757 42.059 -0.102 0.000 1.119 32 L HN 0.421 nan 8.230 nan 0.000 0.464 33 S N 2.596 118.227 115.700 -0.115 0.000 2.661 33 S HA 0.308 4.778 4.470 0.000 0.000 0.265 33 S C -0.183 174.342 174.600 -0.125 0.000 1.225 33 S CA -0.190 57.954 58.200 -0.092 0.000 0.986 33 S CB 0.624 63.784 63.200 -0.068 0.000 1.008 33 S HN 0.782 nan 8.310 nan 0.000 0.565 34 D N -0.063 120.286 120.400 -0.085 0.000 2.697 34 D HA -0.137 4.503 4.640 0.000 0.000 0.235 34 D C -0.832 175.405 176.300 -0.104 0.000 1.167 34 D CA 0.745 54.697 54.000 -0.081 0.000 0.656 34 D CB -1.304 39.451 40.800 -0.075 0.000 1.025 34 D HN 0.562 nan 8.370 nan 0.000 0.419 35 I N 0.827 121.333 120.570 -0.107 0.000 2.336 35 I HA 0.133 4.303 4.170 0.000 0.000 0.292 35 I C 0.807 176.857 176.117 -0.112 0.000 0.991 35 I CA -0.468 60.748 61.300 -0.139 0.000 1.227 35 I CB 1.659 39.557 38.000 -0.169 0.000 1.366 35 I HN -0.056 nan 8.210 nan 0.000 0.466 36 E N 7.657 127.788 120.200 -0.114 0.000 2.134 36 E HA 0.448 4.798 4.350 0.000 0.000 0.278 36 E C -1.137 175.391 176.600 -0.119 0.000 0.959 36 E CA -0.588 55.758 56.400 -0.090 0.000 0.783 36 E CB 1.118 30.777 29.700 -0.068 0.000 1.095 36 E HN 0.485 nan 8.360 nan 0.000 0.399 37 I N 6.161 126.667 120.570 -0.107 0.000 2.336 37 I HA 0.329 4.499 4.170 0.000 0.000 0.292 37 I C -0.230 175.830 176.117 -0.095 0.000 0.991 37 I CA -0.676 60.550 61.300 -0.124 0.000 1.227 37 I CB 1.237 39.148 38.000 -0.147 0.000 1.366 37 I HN 0.470 nan 8.210 nan 0.000 0.466 38 I N 7.262 127.775 120.570 -0.096 0.000 2.389 38 I HA 0.387 4.557 4.170 0.000 0.000 0.288 38 I C -0.666 175.411 176.117 -0.067 0.000 0.999 38 I CA -0.525 60.731 61.300 -0.072 0.000 1.129 38 I CB 1.617 39.578 38.000 -0.065 0.000 1.288 38 I HN 0.317 nan 8.210 nan 0.000 0.444 39 L N 6.825 128.008 121.223 -0.065 0.000 2.305 39 L HA 0.528 4.868 4.340 0.000 0.000 0.284 39 L C -0.610 176.221 176.870 -0.066 0.000 1.013 39 L CA -0.705 54.099 54.840 -0.061 0.000 0.819 39 L CB 1.625 43.648 42.059 -0.060 0.000 1.227 39 L HN 0.411 nan 8.230 nan 0.000 0.417 40 I N 2.500 123.047 120.570 -0.039 0.000 2.359 40 I HA 0.135 4.305 4.170 0.000 0.000 0.284 40 I C -0.175 175.938 176.117 -0.007 0.000 1.018 40 I CA -0.302 60.977 61.300 -0.035 0.000 1.173 40 I CB 1.264 39.256 38.000 -0.014 0.000 1.326 40 I HN 0.560 nan 8.210 nan 0.000 0.462 41 D N 4.819 125.206 120.400 -0.020 0.000 2.402 41 D HA 0.007 4.647 4.640 0.000 0.000 0.235 41 D C 0.331 176.698 176.300 0.112 0.000 1.226 41 D CA -0.027 54.014 54.000 0.068 0.000 0.918 41 D CB 0.464 41.345 40.800 0.135 0.000 1.043 41 D HN 0.314 nan 8.370 nan 0.000 0.506 42 D N 3.632 124.112 120.400 0.132 0.000 2.982 42 D HA 0.011 4.651 4.640 0.000 0.000 0.238 42 D C -0.113 176.321 176.300 0.224 0.000 1.168 42 D CA 0.101 54.189 54.000 0.147 0.000 0.947 42 D CB -0.717 40.157 40.800 0.122 0.000 1.147 42 D HN 0.642 nan 8.370 nan 0.000 0.450 43 E N -0.051 120.256 120.200 0.179 0.000 2.230 43 E HA -0.252 4.098 4.350 0.000 0.000 0.206 43 E C -0.982 175.715 176.600 0.161 0.000 1.309 43 E CA 0.149 56.645 56.400 0.160 0.000 0.697 43 E CB -1.227 28.558 29.700 0.141 0.000 1.146 43 E HN 0.211 nan 8.360 nan 0.000 0.363 44 S N 1.455 117.205 115.700 0.084 0.000 2.498 44 S HA 0.164 4.634 4.470 0.000 0.000 0.281 44 S C -1.381 173.142 174.600 -0.128 0.000 1.265 44 S CA -0.944 57.188 58.200 -0.115 0.000 1.071 44 S CB 0.928 64.080 63.200 -0.079 0.000 0.894 44 S HN 0.246 nan 8.310 nan 0.000 0.491 45 P HA -0.052 nan 4.420 nan 0.000 0.222 45 P C 0.111 177.349 177.300 -0.104 0.000 1.147 45 P CA 0.835 63.857 63.100 -0.130 0.000 0.790 45 P CB 0.068 31.681 31.700 -0.145 0.000 0.780 46 D N -1.200 119.124 120.400 -0.126 0.000 2.312 46 D HA 0.012 4.652 4.640 0.000 0.000 0.290 46 D C 0.546 176.814 176.300 -0.053 0.000 1.170 46 D CA -0.039 53.910 54.000 -0.085 0.000 1.085 46 D CB -0.906 39.836 40.800 -0.096 0.000 1.154 46 D HN -0.217 nan 8.370 nan 0.000 0.535 47 N N -1.783 116.894 118.700 -0.039 0.000 2.270 47 N HA 0.111 4.851 4.740 0.000 0.000 0.198 47 N C 0.874 176.391 175.510 0.012 0.000 1.117 47 N CA -0.103 52.937 53.050 -0.016 0.000 0.845 47 N CB -0.038 38.439 38.487 -0.017 0.000 0.980 47 N HN 0.298 nan 8.380 nan 0.000 0.486 48 C N 0.925 120.233 119.300 0.013 0.000 2.411 48 C HA -0.065 4.395 4.460 0.000 0.000 0.279 48 C C -0.267 174.786 174.990 0.104 0.000 1.288 48 C CA 0.579 59.630 59.018 0.055 0.000 1.764 48 C CB -1.126 26.636 27.740 0.035 0.000 1.974 48 C HN 0.415 nan 8.230 nan 0.000 0.498 49 P HA -0.127 nan 4.420 nan 0.000 0.215 49 P C 1.543 178.948 177.300 0.175 0.000 1.157 49 P CA 1.550 64.758 63.100 0.181 0.000 0.868 49 P CB -0.125 31.593 31.700 0.030 0.000 0.788 50 K N -0.832 119.613 120.400 0.075 0.000 2.103 50 K HA -0.012 4.309 4.320 0.000 0.000 0.204 50 K C 2.071 178.719 176.600 0.079 0.000 1.052 50 K CA 0.959 57.281 56.287 0.058 0.000 0.945 50 K CB -0.517 31.992 32.500 0.013 0.000 0.722 50 K HN 0.125 nan 8.250 nan 0.000 0.443 51 I N 0.776 121.400 120.570 0.090 0.000 2.264 51 I HA -0.383 3.787 4.170 0.000 0.000 0.248 51 I C 2.340 178.598 176.117 0.234 0.000 1.111 51 I CA 0.976 62.347 61.300 0.119 0.000 1.382 51 I CB -0.378 37.713 38.000 0.151 0.000 1.060 51 I HN 0.259 nan 8.210 nan 0.000 0.418 52 C N 0.461 119.897 119.300 0.227 0.000 2.446 52 C HA -0.153 4.307 4.460 0.000 0.000 0.277 52 C C 2.464 177.580 174.990 0.210 0.000 1.275 52 C CA 0.651 59.806 59.018 0.228 0.000 1.727 52 C CB -0.960 26.860 27.740 0.133 0.000 2.010 52 C HN 0.523 nan 8.230 nan 0.000 0.486 53 D N 0.908 121.421 120.400 0.190 0.000 2.144 53 D HA -0.109 4.531 4.640 0.000 0.000 0.199 53 D C 1.560 177.923 176.300 0.105 0.000 0.984 53 D CA 1.370 55.462 54.000 0.153 0.000 0.834 53 D CB -0.528 40.355 40.800 0.138 0.000 0.955 53 D HN 0.470 nan 8.370 nan 0.000 0.465 54 D N -0.200 120.236 120.400 0.061 0.000 2.123 54 D HA -0.154 4.486 4.640 0.000 0.000 0.196 54 D C 1.980 178.277 176.300 -0.006 0.000 0.992 54 D CA 0.889 54.873 54.000 -0.027 0.000 0.833 54 D CB -0.451 40.270 40.800 -0.131 0.000 0.954 54 D HN 0.358 nan 8.370 nan 0.000 0.455 55 Y N 0.738 121.114 120.300 0.126 0.000 2.200 55 Y HA -0.085 4.465 4.550 0.000 0.000 0.290 55 Y C 2.455 178.475 175.900 0.200 0.000 1.137 55 Y CA 1.059 59.278 58.100 0.198 0.000 1.163 55 Y CB -0.227 38.287 38.460 0.091 0.000 0.988 55 Y HN -0.069 nan 8.280 nan 0.000 0.518 56 A N -0.226 122.753 122.820 0.265 0.000 2.019 56 A HA -0.103 4.217 4.320 0.000 0.000 0.219 56 A C 2.270 179.935 177.584 0.135 0.000 1.164 56 A CA 1.636 53.777 52.037 0.173 0.000 0.644 56 A CB -0.925 18.145 19.000 0.116 0.000 0.805 56 A HN 0.424 nan 8.150 nan 0.000 0.449 57 A N -0.766 122.120 122.820 0.109 0.000 1.878 57 A HA -0.042 4.279 4.320 0.000 0.000 0.213 57 A C 2.016 179.608 177.584 0.014 0.000 1.192 57 A CA 1.141 53.208 52.037 0.050 0.000 0.619 57 A CB -0.393 18.620 19.000 0.022 0.000 0.837 57 A HN 0.563 nan 8.150 nan 0.000 0.446 58 Q N -1.764 118.038 119.800 0.003 0.000 2.369 58 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 58 Q C -0.706 175.065 176.000 -0.381 0.000 0.963 58 Q CA 0.595 56.281 55.803 -0.195 0.000 0.894 58 Q CB 0.028 28.602 28.738 -0.274 0.000 0.965 58 Q HN 0.743 nan 8.270 nan 0.000 0.475 59 Y N -0.987 119.348 120.300 0.059 0.000 2.545 59 Y HA 0.248 4.798 4.550 0.000 0.000 0.348 59 Y C -1.801 174.124 175.900 0.041 0.000 1.002 59 Y CA -2.433 55.703 58.100 0.059 0.000 1.039 59 Y CB 1.361 39.877 38.460 0.092 0.000 1.271 59 Y HN -0.187 nan 8.280 nan 0.000 0.467 60 P HA 0.003 nan 4.420 nan 0.000 0.252 60 P C -0.133 177.216 177.300 0.082 0.000 1.218 60 P CA 0.805 63.966 63.100 0.102 0.000 0.807 60 P CB 0.534 32.276 31.700 0.069 0.000 1.072 61 N N 0.587 119.341 118.700 0.091 0.000 2.328 61 N HA 0.135 4.875 4.740 0.000 0.000 0.247 61 N C -0.288 175.228 175.510 0.010 0.000 1.165 61 N CA -0.371 52.699 53.050 0.033 0.000 0.873 61 N CB -0.188 38.305 38.487 0.009 0.000 1.125 61 N HN 0.183 nan 8.380 nan 0.000 0.513 62 I N 0.597 121.192 120.570 0.041 0.000 2.410 62 I HA 0.278 4.448 4.170 0.000 0.000 0.286 62 I C -0.283 175.847 176.117 0.022 0.000 1.009 62 I CA -0.657 60.655 61.300 0.019 0.000 1.111 62 I CB 1.548 39.584 38.000 0.059 0.000 1.262 62 I HN -0.210 nan 8.210 nan 0.000 0.443 63 K N 5.224 125.618 120.400 -0.010 0.000 2.138 63 K HA 0.776 5.096 4.320 0.000 0.000 0.263 63 K C -1.041 175.538 176.600 -0.035 0.000 0.965 63 K CA -0.730 55.549 56.287 -0.014 0.000 0.868 63 K CB 2.759 35.246 32.500 -0.021 0.000 1.083 63 K HN 0.266 nan 8.250 nan 0.000 0.443 64 V N 3.814 123.699 119.914 -0.049 0.000 2.789 64 V HA 0.523 4.643 4.120 0.000 0.000 0.311 64 V C -0.629 175.363 176.094 -0.170 0.000 1.073 64 V CA -0.871 61.356 62.300 -0.121 0.000 0.921 64 V CB 1.941 33.679 31.823 -0.142 0.000 1.009 64 V HN 0.653 nan 8.190 nan 0.000 0.426 65 I N 3.344 123.774 120.570 -0.234 0.000 2.534 65 I HA 0.443 4.613 4.170 0.000 0.000 0.288 65 I C -1.113 174.849 176.117 -0.259 0.000 1.077 65 I CA -0.596 60.594 61.300 -0.183 0.000 1.051 65 I CB 2.142 40.102 38.000 -0.067 0.000 1.234 65 I HN 0.591 nan 8.210 nan 0.000 0.425 66 H N 6.070 125.158 119.070 0.030 0.000 2.556 66 H HA 0.467 5.023 4.556 0.000 0.000 0.310 66 H C -0.771 174.575 175.328 0.030 0.000 1.057 66 H CA -0.485 55.582 56.048 0.032 0.000 1.264 66 H CB 1.359 31.138 29.762 0.029 0.000 1.404 66 H HN 0.408 nan 8.280 nan 0.000 0.462 67 K N 1.832 122.309 120.400 0.129 0.000 2.238 67 K HA 0.323 4.643 4.320 0.000 0.000 0.239 67 K C 0.020 176.670 176.600 0.084 0.000 0.987 67 K CA -0.983 55.356 56.287 0.085 0.000 0.857 67 K CB 2.402 34.933 32.500 0.052 0.000 1.154 67 K HN 0.303 nan 8.250 nan 0.000 0.439 68 K N 2.065 122.501 120.400 0.059 0.000 2.322 68 K HA 0.011 4.331 4.320 0.000 0.000 0.283 68 K C 0.003 176.629 176.600 0.044 0.000 1.042 68 K CA -0.290 56.027 56.287 0.051 0.000 0.958 68 K CB 0.518 33.039 32.500 0.035 0.000 0.984 68 K HN 0.533 nan 8.250 nan 0.000 0.473 69 N N 3.041 121.774 118.700 0.054 0.000 2.217 69 N HA -0.177 4.563 4.740 0.000 0.000 0.268 69 N C -0.535 174.966 175.510 -0.015 0.000 1.290 69 N CA 0.996 54.064 53.050 0.030 0.000 0.831 69 N CB 0.649 39.160 38.487 0.040 0.000 1.057 69 N HN 0.716 nan 8.380 nan 0.000 0.481 70 A N 2.305 125.099 122.820 -0.044 0.000 2.736 70 A HA 0.444 4.764 4.320 0.000 0.000 0.222 70 A C 0.504 178.037 177.584 -0.085 0.000 1.267 70 A CA 0.641 52.646 52.037 -0.052 0.000 1.026 70 A CB -0.172 18.812 19.000 -0.026 0.000 1.281 70 A HN 1.142 nan 8.150 nan 0.000 0.577 71 G N -0.882 107.841 108.800 -0.128 0.000 2.629 71 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 71 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 71 G C 0.072 174.882 174.900 -0.149 0.000 1.232 71 G CA -0.423 44.582 45.100 -0.158 0.000 0.803 71 G HN 0.478 nan 8.290 nan 0.000 0.638 72 L N 1.418 122.536 121.223 -0.175 0.000 2.093 72 L HA 0.162 4.502 4.340 0.000 0.000 0.208 72 L C 2.629 179.302 176.870 -0.327 0.000 1.085 72 L CA 2.349 57.064 54.840 -0.207 0.000 0.755 72 L CB -2.019 39.918 42.059 -0.203 0.000 0.904 72 L HN 1.075 nan 8.230 nan 0.000 0.435 76 C N 1.444 120.638 119.300 -0.176 0.000 2.413 76 C HA -0.088 4.372 4.460 0.000 0.000 0.277 76 C C 2.476 177.520 174.990 0.090 0.000 1.265 76 C CA 1.607 60.565 59.018 -0.100 0.000 1.752 76 C CB -1.882 25.405 27.740 -0.755 0.000 1.998 76 C HN 0.743 nan 8.230 nan 0.000 0.489 77 N N 0.667 119.391 118.700 0.040 0.000 2.120 77 N HA -0.125 4.615 4.740 0.000 0.000 0.188 77 N C 1.837 177.396 175.510 0.082 0.000 1.024 77 N CA 1.465 54.580 53.050 0.108 0.000 0.852 77 N CB -0.173 38.367 38.487 0.089 0.000 1.003 77 N HN 0.416 nan 8.380 nan 0.000 0.424 78 S N 0.227 115.954 115.700 0.045 0.000 2.383 78 S HA -0.103 4.367 4.470 0.000 0.000 0.229 78 S C 2.109 176.731 174.600 0.037 0.000 1.030 78 S CA 1.183 59.404 58.200 0.034 0.000 1.002 78 S CB -0.663 62.546 63.200 0.016 0.000 0.829 78 S HN 0.544 nan 8.310 nan 0.000 0.467 79 G N 1.689 110.518 108.800 0.049 0.000 2.440 79 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 79 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 79 G C 1.319 176.245 174.900 0.043 0.000 1.154 79 G CA 0.623 45.747 45.100 0.041 0.000 0.767 79 G HN 0.446 nan 8.290 nan 0.000 0.552 80 L N 0.564 121.845 121.223 0.096 0.000 2.131 80 L HA -0.053 4.287 4.340 0.000 0.000 0.210 80 L C 2.354 179.259 176.870 0.059 0.000 1.092 80 L CA 0.966 55.859 54.840 0.088 0.000 0.759 80 L CB -0.287 41.868 42.059 0.160 0.000 0.903 80 L HN 0.119 nan 8.230 nan 0.000 0.435 81 D N -0.375 120.059 120.400 0.057 0.000 2.178 81 D HA -0.129 4.511 4.640 0.000 0.000 0.202 81 D C 2.039 178.355 176.300 0.027 0.000 0.974 81 D CA 1.653 55.679 54.000 0.043 0.000 0.841 81 D CB 0.074 40.898 40.800 0.041 0.000 0.953 81 D HN 0.390 nan 8.370 nan 0.000 0.478 82 V N -2.175 117.749 119.914 0.017 0.000 3.644 82 V HA 0.444 4.564 4.120 0.000 0.000 0.267 82 V C 0.999 177.091 176.094 -0.004 0.000 1.277 82 V CA -0.148 62.155 62.300 0.005 0.000 1.096 82 V CB -0.484 31.338 31.823 -0.001 0.000 0.828 82 V HN 0.021 nan 8.190 nan 0.000 0.446 83 A N 1.777 124.592 122.820 -0.008 0.000 2.511 83 A HA 0.456 4.776 4.320 0.000 0.000 0.242 83 A C 1.206 178.782 177.584 -0.014 0.000 1.069 83 A CA 0.864 52.887 52.037 -0.023 0.000 0.763 83 A CB 0.094 19.071 19.000 -0.038 0.000 1.001 83 A HN 0.910 nan 8.150 nan 0.000 0.498 84 T N 0.030 114.574 114.554 -0.018 0.000 3.016 84 T HA 0.377 4.727 4.350 0.000 0.000 0.271 84 T C 0.898 175.593 174.700 -0.009 0.000 0.968 84 T CA 0.523 62.617 62.100 -0.010 0.000 0.891 84 T CB -0.319 68.544 68.868 -0.008 0.000 1.149 84 T HN 1.149 nan 8.240 nan 0.000 0.524 85 G N 1.034 109.828 108.800 -0.010 0.000 2.664 85 G HA2 0.272 4.232 3.960 0.000 0.000 0.242 85 G HA3 0.272 4.232 3.960 0.000 0.000 0.242 85 G C 0.539 175.446 174.900 0.012 0.000 1.225 85 G CA -0.148 44.959 45.100 0.012 0.000 0.849 85 G HN 0.412 nan 8.290 nan 0.000 0.581 86 E N -0.527 119.694 120.200 0.034 0.000 2.150 86 E HA -0.049 4.301 4.350 0.000 0.000 0.193 86 E C -0.336 176.115 176.600 -0.248 0.000 0.985 86 E CA 0.676 57.018 56.400 -0.097 0.000 0.814 86 E CB 0.028 29.691 29.700 -0.063 0.000 0.752 86 E HN 0.519 nan 8.360 nan 0.000 0.466 87 Y N -1.297 119.057 120.300 0.090 0.000 2.598 87 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 87 Y C -0.427 175.497 175.900 0.040 0.000 1.038 87 Y CA -1.013 57.144 58.100 0.096 0.000 1.100 87 Y CB 1.992 40.539 38.460 0.144 0.000 1.281 87 Y HN -0.248 nan 8.280 nan 0.000 0.488 88 V N 0.768 120.821 119.914 0.232 0.000 3.007 88 V HA 0.964 5.084 4.120 0.000 0.000 0.311 88 V C -1.436 174.697 176.094 0.065 0.000 1.120 88 V CA -0.548 61.776 62.300 0.040 0.000 0.980 88 V CB 1.858 33.657 31.823 -0.042 0.000 1.033 88 V HN 0.984 nan 8.190 nan 0.000 0.429 89 A N 3.862 126.561 122.820 -0.201 0.000 2.610 89 A HA 0.913 5.233 4.320 0.000 0.000 0.291 89 A C -1.896 175.422 177.584 -0.444 0.000 1.086 89 A CA -0.485 51.488 52.037 -0.107 0.000 0.677 89 A CB 1.573 20.653 19.000 0.134 0.000 1.278 89 A HN 0.736 nan 8.150 nan 0.000 0.414 90 F N -0.116 119.965 119.950 0.218 0.000 2.508 90 F HA 0.663 5.190 4.527 0.000 0.000 0.325 90 F C 0.224 176.090 175.800 0.111 0.000 1.090 90 F CA -0.587 57.480 58.000 0.112 0.000 0.945 90 F CB 2.138 41.182 39.000 0.073 0.000 1.156 90 F HN 0.671 nan 8.300 nan 0.000 0.463 91 C N 3.418 122.850 119.300 0.219 0.000 2.431 91 C HA 0.487 4.947 4.460 0.000 0.000 0.321 91 C C -0.779 174.271 174.990 0.100 0.000 1.202 91 C CA -0.780 58.329 59.018 0.152 0.000 1.398 91 C CB 0.282 28.103 27.740 0.136 0.000 2.047 91 C HN 0.801 nan 8.230 nan 0.000 0.465 92 D N 3.694 124.136 120.400 0.070 0.000 2.382 92 D HA 0.116 4.756 4.640 0.000 0.000 0.245 92 D C 1.183 177.504 176.300 0.035 0.000 1.120 92 D CA 0.240 54.261 54.000 0.036 0.000 0.890 92 D CB 1.676 42.481 40.800 0.009 0.000 1.201 92 D HN 0.703 nan 8.370 nan 0.000 0.433 93 S N 1.176 116.899 115.700 0.039 0.000 2.365 93 S HA -0.230 4.240 4.470 0.000 0.000 0.225 93 S C 0.973 175.607 174.600 0.057 0.000 1.039 93 S CA 1.617 59.855 58.200 0.063 0.000 1.033 93 S CB -0.263 62.996 63.200 0.098 0.000 0.887 93 S HN 0.640 nan 8.310 nan 0.000 0.447 94 D N 0.839 121.212 120.400 -0.044 0.000 2.504 94 D HA 0.163 4.804 4.640 0.000 0.000 0.243 94 D C -0.920 175.324 176.300 -0.092 0.000 1.203 94 D CA -0.013 53.838 54.000 -0.248 0.000 0.847 94 D CB -0.308 40.157 40.800 -0.558 0.000 0.973 94 D HN 0.107 nan 8.370 nan 0.000 0.490 95 D N 0.346 120.765 120.400 0.032 0.000 2.575 95 D HA 0.137 4.777 4.640 0.000 0.000 0.250 95 D C -1.156 175.230 176.300 0.145 0.000 1.279 95 D CA -0.800 53.241 54.000 0.068 0.000 0.925 95 D CB 0.709 41.512 40.800 0.005 0.000 1.261 95 D HN 0.232 nan 8.370 nan 0.000 0.567 96 Y N 1.320 121.613 120.300 -0.012 0.000 2.385 96 Y HA 0.560 5.110 4.550 0.000 0.000 0.341 96 Y C -0.120 175.775 175.900 -0.009 0.000 0.965 96 Y CA -1.640 56.461 58.100 0.000 0.000 1.180 96 Y CB 0.043 38.511 38.460 0.013 0.000 1.139 96 Y HN 0.109 nan 8.280 nan 0.000 0.502 97 V N 0.785 120.674 119.914 -0.042 0.000 2.785 97 V HA 0.273 4.393 4.120 0.000 0.000 0.300 97 V C 0.341 176.369 176.094 -0.110 0.000 1.062 97 V CA -0.881 61.338 62.300 -0.135 0.000 1.029 97 V CB 1.686 33.440 31.823 -0.115 0.000 1.024 97 V HN 0.899 nan 8.190 nan 0.000 0.477 98 D N 2.729 123.038 120.400 -0.153 0.000 2.417 98 D HA 0.005 4.645 4.640 0.000 0.000 0.250 98 D C 1.403 177.661 176.300 -0.070 0.000 1.166 98 D CA 0.619 54.557 54.000 -0.103 0.000 0.881 98 D CB 1.674 42.404 40.800 -0.116 0.000 1.164 98 D HN 0.932 nan 8.370 nan 0.000 0.467 99 S N 2.897 118.584 115.700 -0.020 0.000 2.488 99 S HA -0.141 4.329 4.470 0.000 0.000 0.246 99 S C 0.593 175.193 174.600 -0.001 0.000 0.992 99 S CA 0.532 58.735 58.200 0.006 0.000 0.963 99 S CB 0.120 63.332 63.200 0.020 0.000 0.754 99 S HN 0.510 nan 8.310 nan 0.000 0.519 107 N N 1.078 119.793 118.700 0.025 0.000 2.104 107 N HA -0.144 4.596 4.740 0.000 0.000 0.190 107 N C 1.679 177.136 175.510 -0.088 0.000 1.024 107 N CA 2.103 55.130 53.050 -0.038 0.000 0.853 107 N CB -0.346 38.165 38.487 0.038 0.000 1.008 107 N HN 0.344 nan 8.380 nan 0.000 0.424 108 V N 1.696 121.600 119.914 -0.018 0.000 2.261 108 V HA -0.197 3.923 4.120 0.000 0.000 0.246 108 V C 2.494 178.659 176.094 0.118 0.000 1.047 108 V CA 1.861 64.225 62.300 0.107 0.000 1.015 108 V CB -1.083 30.843 31.823 0.171 0.000 0.642 108 V HN 0.296 nan 8.190 nan 0.000 0.446 109 A N -0.976 121.828 122.820 -0.027 0.000 1.940 109 A HA -0.252 4.068 4.320 0.000 0.000 0.219 109 A C 2.195 179.774 177.584 -0.009 0.000 1.176 109 A CA 1.686 53.711 52.037 -0.021 0.000 0.631 109 A CB -0.412 18.426 19.000 -0.268 0.000 0.814 109 A HN 0.563 nan 8.150 nan 0.000 0.446 110 Q N -0.571 119.114 119.800 -0.192 0.000 2.137 110 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 110 Q C 2.087 178.019 176.000 -0.113 0.000 0.960 110 Q CA 1.542 57.246 55.803 -0.165 0.000 0.847 110 Q CB -0.251 28.278 28.738 -0.347 0.000 0.915 110 Q HN 0.816 nan 8.270 nan 0.000 0.448 111 K N 0.074 120.375 120.400 -0.165 0.000 2.001 111 K HA -0.142 4.178 4.320 0.000 0.000 0.208 111 K C 1.062 177.443 176.600 -0.365 0.000 1.048 111 K CA 1.262 57.352 56.287 -0.328 0.000 0.932 111 K CB 0.015 32.188 32.500 -0.545 0.000 0.715 111 K HN 0.152 nan 8.250 nan 0.000 0.437 112 Y N 0.680 121.001 120.300 0.035 0.000 2.468 112 Y HA 0.157 4.707 4.550 0.000 0.000 0.268 112 Y C -0.036 175.896 175.900 0.054 0.000 1.177 112 Y CA 0.109 58.242 58.100 0.055 0.000 1.265 112 Y CB 0.451 38.964 38.460 0.088 0.000 1.103 112 Y HN 0.002 nan 8.280 nan 0.000 0.522 113 T N -0.314 114.331 114.554 0.150 0.000 3.882 113 T HA -0.243 4.107 4.350 0.000 0.000 0.366 113 T C 0.207 175.003 174.700 0.160 0.000 0.760 113 T CA 0.223 62.401 62.100 0.128 0.000 1.931 113 T CB -2.488 66.432 68.868 0.086 0.000 1.807 113 T HN 0.433 nan 8.240 nan 0.000 0.790 114 C N 1.375 120.797 119.300 0.202 0.000 2.700 114 C HA 0.177 4.637 4.460 0.000 0.000 0.397 114 C C 1.954 177.063 174.990 0.199 0.000 1.301 114 C CA -0.522 58.613 59.018 0.194 0.000 2.219 114 C CB 0.497 28.354 27.740 0.196 0.000 2.699 114 C HN 0.597 nan 8.230 nan 0.000 0.669 115 D N 0.047 120.547 120.400 0.167 0.000 2.366 115 D HA 0.287 4.927 4.640 0.000 0.000 0.205 115 D C 0.358 176.776 176.300 0.196 0.000 1.022 115 D CA 0.752 54.846 54.000 0.156 0.000 0.868 115 D CB 0.459 41.327 40.800 0.113 0.000 0.953 115 D HN 0.721 nan 8.370 nan 0.000 0.514 116 A N 0.044 122.974 122.820 0.184 0.000 2.594 116 A HA 0.512 4.832 4.320 0.000 0.000 0.296 116 A C -1.597 176.058 177.584 0.120 0.000 1.056 116 A CA -0.542 51.559 52.037 0.107 0.000 0.693 116 A CB 1.458 20.560 19.000 0.170 0.000 1.278 116 A HN -0.126 nan 8.150 nan 0.000 0.408 117 V N 1.816 121.703 119.914 -0.045 0.000 2.443 117 V HA 0.529 4.649 4.120 0.000 0.000 0.293 117 V C -1.225 174.809 176.094 -0.099 0.000 1.021 117 V CA -0.284 62.036 62.300 0.034 0.000 0.848 117 V CB 1.083 32.909 31.823 0.005 0.000 0.998 117 V HN 0.697 nan 8.190 nan 0.000 0.424 118 F N 2.790 122.718 119.950 -0.037 0.000 2.404 118 F HA 0.609 5.136 4.527 0.000 0.000 0.339 118 F C 1.090 176.884 175.800 -0.010 0.000 1.105 118 F CA 0.468 58.447 58.000 -0.035 0.000 1.087 118 F CB 1.612 40.594 39.000 -0.029 0.000 1.143 118 F HN 0.718 nan 8.300 nan 0.000 0.491 141 K N 5.237 125.093 120.400 -0.907 0.000 2.468 141 K HA 0.767 5.087 4.320 0.000 0.000 0.252 141 K C -1.988 173.940 176.600 -1.120 0.000 0.932 141 K CA -0.679 55.063 56.287 -0.908 0.000 0.794 141 K CB 2.366 34.555 32.500 -0.519 0.000 1.241 141 K HN 0.596 nan 8.250 nan 0.000 0.428 142 L N 2.759 123.339 121.223 -1.071 0.000 2.362 142 L HA 0.556 4.896 4.340 0.000 0.000 0.275 142 L C -1.795 174.645 176.870 -0.717 0.000 0.998 142 L CA -0.288 54.089 54.840 -0.771 0.000 0.820 142 L CB 0.881 42.537 42.059 -0.673 0.000 1.270 142 L HN 0.575 nan 8.230 nan 0.000 0.415 143 Y N 4.426 124.602 120.300 -0.206 0.000 2.388 143 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 143 Y C 0.905 176.758 175.900 -0.077 0.000 0.963 143 Y CA -0.649 57.374 58.100 -0.128 0.000 1.240 143 Y CB 1.379 39.769 38.460 -0.116 0.000 1.118 143 Y HN 0.602 nan 8.280 nan 0.000 0.484 144 K N 1.522 121.936 120.400 0.024 0.000 2.288 144 K HA -0.063 4.257 4.320 0.000 0.000 0.201 144 K C -0.190 176.440 176.600 0.049 0.000 1.048 144 K CA 0.965 57.270 56.287 0.030 0.000 0.956 144 K CB -0.079 32.425 32.500 0.007 0.000 0.746 144 K HN 0.699 nan 8.250 nan 0.000 0.461 145 N N -0.977 117.758 118.700 0.060 0.000 2.525 145 N HA 0.092 4.832 4.740 0.000 0.000 0.270 145 N C -0.260 175.279 175.510 0.048 0.000 1.321 145 N CA -1.122 51.955 53.050 0.046 0.000 0.797 145 N CB 1.021 39.527 38.487 0.032 0.000 1.529 145 N HN -0.199 nan 8.380 nan 0.000 0.491 146 K N -0.613 119.804 120.400 0.027 0.000 2.360 146 K HA -0.196 4.124 4.320 0.000 0.000 0.201 146 K C 0.964 177.587 176.600 0.038 0.000 1.046 146 K CA 0.949 57.247 56.287 0.019 0.000 0.945 146 K CB -0.183 32.314 32.500 -0.005 0.000 0.750 146 K HN 0.554 nan 8.250 nan 0.000 0.464 147 N N 1.875 120.597 118.700 0.038 0.000 2.106 147 N HA -0.173 4.567 4.740 0.000 0.000 0.188 147 N C 1.447 177.011 175.510 0.090 0.000 1.029 147 N CA 1.343 54.428 53.050 0.059 0.000 0.848 147 N CB 0.092 38.600 38.487 0.034 0.000 1.007 147 N HN 0.391 nan 8.380 nan 0.000 0.423 148 E N 0.363 120.615 120.200 0.087 0.000 2.150 148 E HA -0.098 4.252 4.350 0.000 0.000 0.193 148 E C 2.152 178.805 176.600 0.087 0.000 0.985 148 E CA 0.672 57.150 56.400 0.131 0.000 0.814 148 E CB 0.058 29.879 29.700 0.202 0.000 0.752 148 E HN 0.479 nan 8.360 nan 0.000 0.466 149 I N 0.495 121.075 120.570 0.016 0.000 2.252 149 I HA -0.246 3.924 4.170 0.000 0.000 0.245 149 I C 2.556 178.612 176.117 -0.102 0.000 1.102 149 I CA 1.094 62.303 61.300 -0.153 0.000 1.385 149 I CB -0.314 37.619 38.000 -0.111 0.000 1.064 149 I HN 0.126 nan 8.210 nan 0.000 0.414 150 H N 1.142 120.155 119.070 -0.094 0.000 2.353 150 H HA -0.174 4.382 4.556 0.000 0.000 0.298 150 H C 2.194 177.476 175.328 -0.077 0.000 1.103 150 H CA 2.278 58.279 56.048 -0.079 0.000 1.293 150 H CB -0.268 29.465 29.762 -0.048 0.000 1.372 150 H HN 0.145 nan 8.280 nan 0.000 0.501 151 T N 0.465 114.964 114.554 -0.092 0.000 2.833 151 T HA -0.118 4.232 4.350 0.000 0.000 0.269 151 T C 2.058 176.663 174.700 -0.158 0.000 1.054 151 T CA 1.092 63.117 62.100 -0.125 0.000 1.135 151 T CB -0.364 68.492 68.868 -0.019 0.000 0.869 151 T HN 0.176 nan 8.240 nan 0.000 0.466 152 L N 0.787 121.901 121.223 -0.181 0.000 2.046 152 L HA 0.074 4.414 4.340 0.000 0.000 0.208 152 L C 2.072 178.804 176.870 -0.229 0.000 1.077 152 L CA 1.509 56.209 54.840 -0.233 0.000 0.747 152 L CB -0.452 41.342 42.059 -0.441 0.000 0.896 152 L HN 0.251 nan 8.230 nan 0.000 0.432 153 L N -1.169 119.905 121.223 -0.248 0.000 2.217 153 L HA -0.164 4.176 4.340 0.000 0.000 0.211 153 L C 2.393 179.135 176.870 -0.213 0.000 1.107 153 L CA 0.834 55.541 54.840 -0.221 0.000 0.783 153 L CB -0.590 41.350 42.059 -0.198 0.000 0.919 153 L HN 0.186 nan 8.230 nan 0.000 0.442 154 K N 0.163 120.401 120.400 -0.270 0.000 2.211 154 K HA -0.192 4.128 4.320 0.000 0.000 0.204 154 K C 1.411 177.932 176.600 -0.132 0.000 1.047 154 K CA 1.280 57.436 56.287 -0.219 0.000 0.935 154 K CB -0.183 32.183 32.500 -0.224 0.000 0.728 154 K HN 0.292 nan 8.250 nan 0.000 0.452 155 D N 0.927 121.256 120.400 -0.118 0.000 2.218 155 D HA -0.119 4.521 4.640 0.000 0.000 0.204 155 D C 1.687 177.944 176.300 -0.072 0.000 0.976 155 D CA 0.850 54.801 54.000 -0.081 0.000 0.853 155 D CB -0.045 40.711 40.800 -0.073 0.000 0.939 155 D HN 0.198 nan 8.370 nan 0.000 0.481 156 L N 0.429 121.601 121.223 -0.085 0.000 2.291 156 L HA -0.003 4.337 4.340 0.000 0.000 0.214 156 L C 2.052 178.887 176.870 -0.059 0.000 1.120 156 L CA 0.716 55.515 54.840 -0.069 0.000 0.799 156 L CB -0.217 41.800 42.059 -0.071 0.000 0.925 156 L HN 0.120 nan 8.230 nan 0.000 0.446 157 I N -4.420 116.113 120.570 -0.062 0.000 4.147 157 I HA 0.422 4.592 4.170 0.000 0.000 0.329 157 I C 0.934 177.025 176.117 -0.044 0.000 1.424 157 I CA -0.500 60.771 61.300 -0.049 0.000 1.127 157 I CB 0.038 38.011 38.000 -0.045 0.000 1.128 157 I HN -0.073 nan 8.210 nan 0.000 0.417 158 A N 1.646 124.438 122.820 -0.047 0.000 2.259 158 A HA 0.497 4.817 4.320 0.000 0.000 0.278 158 A C 1.618 179.184 177.584 -0.031 0.000 1.107 158 A CA 0.329 52.344 52.037 -0.037 0.000 0.828 158 A CB 0.480 19.458 19.000 -0.037 0.000 1.111 158 A HN 0.446 nan 8.150 nan 0.000 0.498 159 S N -0.251 115.436 115.700 -0.022 0.000 2.356 159 S HA -0.133 4.337 4.470 0.000 0.000 0.223 159 S C 0.709 175.297 174.600 -0.020 0.000 1.032 159 S CA 1.158 59.347 58.200 -0.019 0.000 1.005 159 S CB -0.650 62.545 63.200 -0.009 0.000 0.867 159 S HN 0.794 nan 8.310 nan 0.000 0.449 160 D N 3.786 124.183 120.400 -0.005 0.000 2.451 160 D HA 0.166 4.806 4.640 0.000 0.000 0.254 160 D C -1.640 174.639 176.300 -0.034 0.000 1.204 160 D CA -1.725 52.284 54.000 0.015 0.000 0.896 160 D CB 1.019 41.850 40.800 0.052 0.000 1.136 160 D HN 0.062 nan 8.370 nan 0.000 0.499 161 P HA -0.133 nan 4.420 nan 0.000 0.214 161 P C 0.943 178.080 177.300 -0.273 0.000 1.162 161 P CA 1.166 64.109 63.100 -0.263 0.000 0.879 161 P CB -0.050 31.375 31.700 -0.460 0.000 0.786 162 Y N 0.105 120.397 120.300 -0.013 0.000 2.151 162 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 162 Y C 2.584 178.473 175.900 -0.018 0.000 1.166 162 Y CA 1.287 59.380 58.100 -0.013 0.000 1.163 162 Y CB -1.487 36.966 38.460 -0.011 0.000 0.974 162 Y HN -0.087 nan 8.280 nan 0.000 0.511 163 A N 0.104 122.989 122.820 0.107 0.000 1.969 163 A HA -0.179 4.141 4.320 0.000 0.000 0.218 163 A C 2.289 179.873 177.584 -0.000 0.000 1.169 163 A CA 1.541 53.605 52.037 0.045 0.000 0.635 163 A CB -0.623 18.393 19.000 0.027 0.000 0.810 163 A HN 0.439 nan 8.150 nan 0.000 0.445 164 R N -0.319 120.166 120.500 -0.025 0.000 2.073 164 R HA -0.119 4.221 4.340 0.000 0.000 0.229 164 R C 2.166 178.443 176.300 -0.038 0.000 1.120 164 R CA 1.526 57.600 56.100 -0.044 0.000 0.967 164 R CB -0.277 29.987 30.300 -0.060 0.000 0.862 164 R HN 0.695 nan 8.270 nan 0.000 0.436 165 E N 0.540 120.716 120.200 -0.040 0.000 2.051 165 E HA -0.258 4.092 4.350 0.000 0.000 0.192 165 E C 1.788 178.389 176.600 0.002 0.000 0.991 165 E CA 1.486 57.871 56.400 -0.024 0.000 0.799 165 E CB -0.013 29.671 29.700 -0.027 0.000 0.748 165 E HN 0.401 nan 8.360 nan 0.000 0.449 166 E N 0.026 120.236 120.200 0.018 0.000 2.023 166 E HA -0.243 4.107 4.350 0.000 0.000 0.196 166 E C 2.318 178.914 176.600 -0.007 0.000 1.003 166 E CA 0.964 57.374 56.400 0.018 0.000 0.809 166 E CB 0.067 29.784 29.700 0.028 0.000 0.755 166 E HN 0.038 nan 8.360 nan 0.000 0.449 167 R N 0.058 120.542 120.500 -0.027 0.000 2.083 167 R HA -0.107 4.233 4.340 0.000 0.000 0.237 167 R C 2.244 178.517 176.300 -0.046 0.000 1.137 167 R CA 1.280 57.346 56.100 -0.057 0.000 0.951 167 R CB -1.062 29.191 30.300 -0.078 0.000 0.851 167 R HN 0.301 nan 8.270 nan 0.000 0.434 168 A N 0.995 123.799 122.820 -0.027 0.000 1.908 168 A HA -0.155 4.165 4.320 0.000 0.000 0.218 168 A C 2.372 179.965 177.584 0.016 0.000 1.181 168 A CA 1.451 53.483 52.037 -0.008 0.000 0.627 168 A CB -0.566 18.430 19.000 -0.007 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.445 169 I N -1.020 119.559 120.570 0.016 0.000 2.142 169 I HA -0.318 3.852 4.170 0.000 0.000 0.240 169 I C 2.854 179.000 176.117 0.048 0.000 1.078 169 I CA 1.954 63.274 61.300 0.033 0.000 1.343 169 I CB -0.428 37.589 38.000 0.028 0.000 1.046 169 I HN 0.516 nan 8.210 nan 0.000 0.405 170 Q N 0.666 120.482 119.800 0.026 0.000 2.030 170 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 170 Q C 2.245 178.284 176.000 0.065 0.000 0.986 170 Q CA 2.048 57.869 55.803 0.029 0.000 0.843 170 Q CB 0.030 28.749 28.738 -0.032 0.000 0.904 170 Q HN 0.332 nan 8.270 nan 0.000 0.420 171 V N 0.356 120.268 119.914 -0.005 0.000 2.867 171 V HA -0.148 3.972 4.120 0.000 0.000 0.260 171 V C 1.511 177.751 176.094 0.243 0.000 1.099 171 V CA 1.672 63.987 62.300 0.026 0.000 1.122 171 V CB -0.027 31.760 31.823 -0.059 0.000 0.708 171 V HN 0.231 nan 8.190 nan 0.000 0.490 172 S N -0.090 115.714 115.700 0.173 0.000 2.582 172 S HA 0.451 4.921 4.470 0.000 0.000 0.234 172 S C 0.935 175.638 174.600 0.172 0.000 0.961 172 S CA 0.141 58.447 58.200 0.175 0.000 0.953 172 S CB -0.023 63.242 63.200 0.109 0.000 0.800 172 S HN 0.547 nan 8.310 nan 0.000 0.471 173 A N 1.863 124.810 122.820 0.211 0.000 2.561 173 A HA 0.119 4.439 4.320 0.000 0.000 0.234 173 A C 1.190 178.847 177.584 0.121 0.000 1.055 173 A CA 0.204 52.335 52.037 0.156 0.000 0.756 173 A CB 0.262 19.379 19.000 0.196 0.000 0.986 173 A HN 0.447 nan 8.150 nan 0.000 0.505 174 K N 1.145 121.593 120.400 0.080 0.000 2.155 174 K HA 0.009 4.329 4.320 0.000 0.000 0.203 174 K C -0.051 176.593 176.600 0.072 0.000 1.052 174 K CA 0.945 57.279 56.287 0.078 0.000 0.948 174 K CB -0.071 32.457 32.500 0.047 0.000 0.728 174 K HN 0.485 nan 8.250 nan 0.000 0.448 175 V N 2.886 122.812 119.914 0.019 0.000 2.320 175 V HA 0.177 4.297 4.120 0.000 0.000 0.265 175 V C -0.455 175.576 176.094 -0.104 0.000 1.048 175 V CA -0.451 61.835 62.300 -0.023 0.000 0.865 175 V CB 0.994 32.772 31.823 -0.075 0.000 1.043 175 V HN -0.116 nan 8.190 nan 0.000 0.474 176 V N 5.964 125.797 119.914 -0.136 0.000 2.841 176 V HA 0.514 4.634 4.120 0.000 0.000 0.310 176 V C -0.815 175.041 176.094 -0.397 0.000 1.090 176 V CA -0.727 61.287 62.300 -0.476 0.000 0.930 176 V CB 2.354 33.649 31.823 -0.881 0.000 1.014 176 V HN 0.617 nan 8.190 nan 0.000 0.425 177 L N 5.155 126.118 121.223 -0.432 0.000 2.319 177 L HA 0.692 5.032 4.340 0.000 0.000 0.281 177 L C -1.328 175.426 176.870 -0.193 0.000 1.005 177 L CA -0.047 54.699 54.840 -0.156 0.000 0.828 177 L CB 1.005 43.044 42.059 -0.032 0.000 1.227 177 L HN 0.560 nan 8.230 nan 0.000 0.415 178 Y N 3.314 123.719 120.300 0.176 0.000 2.387 178 Y HA 0.521 5.071 4.550 0.000 0.000 0.336 178 Y C 0.359 176.417 175.900 0.262 0.000 1.067 178 Y CA -0.873 57.349 58.100 0.203 0.000 1.114 178 Y CB 0.943 39.522 38.460 0.198 0.000 1.208 178 Y HN 0.481 nan 8.280 nan 0.000 0.458 179 R N 3.132 123.836 120.500 0.340 0.000 2.343 179 R HA 0.107 4.447 4.340 0.000 0.000 0.326 179 R C 1.466 177.794 176.300 0.048 0.000 1.055 179 R CA -0.022 56.111 56.100 0.055 0.000 0.961 179 R CB 0.338 30.636 30.300 -0.003 0.000 0.978 179 R HN 0.937 nan 8.270 nan 0.000 0.443 180 R N 3.557 124.051 120.500 -0.010 0.000 2.103 180 R HA -0.249 4.091 4.340 0.000 0.000 0.242 180 R C 1.610 177.904 176.300 -0.011 0.000 1.142 180 R CA 2.106 58.214 56.100 0.013 0.000 0.960 180 R CB -0.165 30.130 30.300 -0.009 0.000 0.858 180 R HN 0.720 nan 8.270 nan 0.000 0.439 181 N N 0.349 119.018 118.700 -0.051 0.000 2.381 181 N HA -0.163 4.577 4.740 0.000 0.000 0.182 181 N C 1.895 177.377 175.510 -0.047 0.000 1.025 181 N CA 0.603 53.623 53.050 -0.049 0.000 0.888 181 N CB 0.074 38.523 38.487 -0.062 0.000 0.965 181 N HN 0.276 nan 8.380 nan 0.000 0.438 182 L N 0.765 121.970 121.223 -0.029 0.000 2.056 182 L HA -0.056 4.284 4.340 0.000 0.000 0.207 182 L C 2.119 178.959 176.870 -0.049 0.000 1.078 182 L CA 0.895 55.717 54.840 -0.030 0.000 0.749 182 L CB -0.128 41.936 42.059 0.008 0.000 0.901 182 L HN 0.129 nan 8.230 nan 0.000 0.433 183 I N -0.425 120.136 120.570 -0.015 0.000 2.202 183 I HA -0.230 3.941 4.170 0.000 0.000 0.242 183 I C 2.490 178.586 176.117 -0.035 0.000 1.091 183 I CA 0.949 62.239 61.300 -0.017 0.000 1.368 183 I CB -0.340 37.699 38.000 0.065 0.000 1.058 183 I HN 0.300 nan 8.210 nan 0.000 0.410 184 E N 1.058 121.238 120.200 -0.032 0.000 2.047 184 E HA -0.206 4.144 4.350 0.000 0.000 0.191 184 E C 2.132 178.626 176.600 -0.176 0.000 0.987 184 E CA 1.164 57.534 56.400 -0.049 0.000 0.799 184 E CB -0.278 29.410 29.700 -0.019 0.000 0.752 184 E HN 0.425 nan 8.360 nan 0.000 0.449 185 K N 0.552 120.842 120.400 -0.183 0.000 2.103 185 K HA -0.113 4.207 4.320 0.000 0.000 0.207 185 K C 1.746 178.038 176.600 -0.514 0.000 1.048 185 K CA 1.011 57.137 56.287 -0.268 0.000 0.930 185 K CB 0.113 32.524 32.500 -0.148 0.000 0.716 185 K HN -0.103 nan 8.250 nan 0.000 0.444 186 K N 0.136 120.314 120.400 -0.369 0.000 2.444 186 K HA 0.012 4.332 4.320 0.000 0.000 0.193 186 K C -0.461 175.984 176.600 -0.257 0.000 1.024 186 K CA 0.402 56.504 56.287 -0.310 0.000 1.077 186 K CB -0.100 32.314 32.500 -0.144 0.000 0.833 186 K HN 0.344 nan 8.250 nan 0.000 0.517 187 H N -0.134 118.934 119.070 -0.003 0.000 2.770 187 H HA -0.153 4.403 4.556 0.000 0.000 0.309 187 H C -0.531 174.805 175.328 0.013 0.000 1.206 187 H CA 0.110 56.165 56.048 0.011 0.000 1.147 187 H CB -2.359 27.408 29.762 0.008 0.000 1.422 187 H HN 0.084 nan 8.280 nan 0.000 0.420 188 L N 1.080 122.334 121.223 0.052 0.000 2.319 188 L HA 0.453 4.793 4.340 0.000 0.000 0.280 188 L C 0.798 177.789 176.870 0.203 0.000 1.099 188 L CA -0.041 54.817 54.840 0.029 0.000 0.828 188 L CB 0.714 42.658 42.059 -0.192 0.000 1.150 188 L HN 0.214 nan 8.230 nan 0.000 0.442 189 R N 2.417 123.046 120.500 0.215 0.000 2.774 189 R HA 0.476 4.816 4.340 0.000 0.000 0.272 189 R C -0.991 175.411 176.300 0.170 0.000 1.000 189 R CA -0.972 55.260 56.100 0.219 0.000 0.906 189 R CB 1.730 32.121 30.300 0.151 0.000 1.227 189 R HN 0.213 nan 8.270 nan 0.000 0.468 190 F N 0.278 120.228 119.950 0.001 0.000 2.459 190 F HA 0.179 4.706 4.527 0.000 0.000 0.346 190 F C 0.984 176.778 175.800 -0.009 0.000 1.128 190 F CA -0.048 57.913 58.000 -0.063 0.000 1.268 190 F CB 0.626 39.443 39.000 -0.305 0.000 1.161 190 F HN -0.047 nan 8.300 nan 0.000 0.583 191 V N 2.060 122.092 119.914 0.197 0.000 2.567 191 V HA 0.166 4.286 4.120 0.000 0.000 0.289 191 V C 0.227 176.376 176.094 0.091 0.000 1.049 191 V CA -0.897 61.470 62.300 0.111 0.000 0.969 191 V CB 1.526 33.399 31.823 0.083 0.000 0.995 191 V HN 0.817 nan 8.190 nan 0.000 0.471 192 S N 2.415 118.141 115.700 0.044 0.000 2.558 192 S HA 0.001 4.471 4.470 0.000 0.000 0.288 192 S C 1.143 175.742 174.600 -0.002 0.000 1.318 192 S CA -0.217 57.985 58.200 0.004 0.000 1.056 192 S CB 0.525 63.720 63.200 -0.009 0.000 0.853 192 S HN 0.807 nan 8.310 nan 0.000 0.505 193 E N 3.827 124.008 120.200 -0.031 0.000 2.268 193 E HA -0.078 4.272 4.350 0.000 0.000 0.195 193 E C 1.763 178.347 176.600 -0.026 0.000 0.995 193 E CA 0.975 57.358 56.400 -0.028 0.000 0.836 193 E CB -0.120 29.546 29.700 -0.057 0.000 0.763 193 E HN 0.649 nan 8.360 nan 0.000 0.491 194 R N -0.165 120.316 120.500 -0.032 0.000 2.316 194 R HA 0.052 4.392 4.340 0.000 0.000 0.202 194 R C 0.955 177.247 176.300 -0.014 0.000 1.029 194 R CA 0.593 56.675 56.100 -0.029 0.000 1.018 194 R CB 0.002 30.280 30.300 -0.037 0.000 0.888 194 R HN 0.196 nan 8.270 nan 0.000 0.471 195 I N -0.974 119.593 120.570 -0.006 0.000 3.443 195 I HA 0.054 4.224 4.170 0.000 0.000 0.277 195 I C 0.321 176.442 176.117 0.006 0.000 1.169 195 I CA 0.564 61.865 61.300 0.002 0.000 1.419 195 I CB 0.572 38.576 38.000 0.008 0.000 1.331 195 I HN -0.086 nan 8.210 nan 0.000 0.458 196 L N 1.722 122.953 121.223 0.013 0.000 2.388 196 L HA 0.315 4.655 4.340 0.000 0.000 0.267 196 L C -1.848 175.033 176.870 0.019 0.000 0.995 196 L CA -1.346 53.505 54.840 0.020 0.000 0.864 196 L CB 2.012 44.091 42.059 0.034 0.000 1.216 196 L HN -0.077 nan 8.230 nan 0.000 0.430 197 P HA -0.129 nan 4.420 nan 0.000 0.221 197 P C 1.031 178.343 177.300 0.019 0.000 1.145 197 P CA 0.838 63.942 63.100 0.007 0.000 0.795 197 P CB 0.269 31.970 31.700 0.002 0.000 0.775 198 S N -0.990 114.728 115.700 0.030 0.000 2.679 198 S HA 0.032 4.502 4.470 0.000 0.000 0.233 198 S C 1.637 176.280 174.600 0.073 0.000 0.951 198 S CA -0.387 57.839 58.200 0.044 0.000 0.973 198 S CB -0.769 62.452 63.200 0.034 0.000 0.778 198 S HN 0.129 nan 8.310 nan 0.000 0.477 199 E N 2.709 122.958 120.200 0.081 0.000 2.130 199 E HA -0.306 4.044 4.350 0.000 0.000 0.196 199 E C 1.225 177.965 176.600 0.235 0.000 0.998 199 E CA 2.062 58.546 56.400 0.140 0.000 0.806 199 E CB -0.659 29.116 29.700 0.125 0.000 0.738 199 E HN 0.617 nan 8.360 nan 0.000 0.459 200 D N -0.134 120.392 120.400 0.211 0.000 2.144 200 D HA -0.139 4.501 4.640 0.000 0.000 0.200 200 D C 2.193 178.647 176.300 0.257 0.000 0.978 200 D CA 1.122 55.300 54.000 0.295 0.000 0.833 200 D CB -0.198 40.712 40.800 0.183 0.000 0.961 200 D HN 0.255 nan 8.370 nan 0.000 0.470 201 L N 0.312 121.636 121.223 0.169 0.000 2.017 201 L HA -0.092 4.248 4.340 0.000 0.000 0.208 201 L C 1.947 178.888 176.870 0.118 0.000 1.073 201 L CA 1.457 56.380 54.840 0.138 0.000 0.745 201 L CB -0.593 41.517 42.059 0.085 0.000 0.894 201 L HN 0.098 nan 8.230 nan 0.000 0.432 202 I N -0.659 119.972 120.570 0.102 0.000 2.208 202 I HA -0.307 3.863 4.170 0.000 0.000 0.245 202 I C 2.538 178.678 176.117 0.038 0.000 1.097 202 I CA 1.600 62.936 61.300 0.061 0.000 1.363 202 I CB -1.417 36.619 38.000 0.060 0.000 1.051 202 I HN 0.336 nan 8.210 nan 0.000 0.413 203 F N 2.540 122.424 119.950 -0.111 0.000 2.102 203 F HA -0.244 4.283 4.527 0.000 0.000 0.298 203 F C 2.324 178.052 175.800 -0.120 0.000 1.105 203 F CA 1.714 59.538 58.000 -0.293 0.000 1.239 203 F CB -0.378 38.135 39.000 -0.812 0.000 0.991 203 F HN 0.120 nan 8.300 nan 0.000 0.474 204 N N 0.307 119.086 118.700 0.133 0.000 2.166 204 N HA -0.147 4.593 4.740 0.000 0.000 0.186 204 N C 2.003 177.565 175.510 0.087 0.000 1.019 204 N CA 1.633 54.819 53.050 0.226 0.000 0.856 204 N CB -0.681 38.057 38.487 0.418 0.000 0.993 204 N HN 0.247 nan 8.380 nan 0.000 0.426 205 V N 1.331 121.255 119.914 0.017 0.000 2.427 205 V HA -0.163 3.957 4.120 0.000 0.000 0.248 205 V C 1.701 177.746 176.094 -0.083 0.000 1.051 205 V CA 1.407 63.688 62.300 -0.032 0.000 1.048 205 V CB -0.450 31.355 31.823 -0.029 0.000 0.666 205 V HN 0.167 nan 8.190 nan 0.000 0.456 206 D N 0.161 120.467 120.400 -0.157 0.000 2.123 206 D HA -0.140 4.500 4.640 0.000 0.000 0.196 206 D C 2.139 178.308 176.300 -0.218 0.000 0.992 206 D CA 1.299 55.172 54.000 -0.212 0.000 0.833 206 D CB -0.168 40.427 40.800 -0.341 0.000 0.954 206 D HN 0.313 nan 8.370 nan 0.000 0.455 207 V N 0.686 120.446 119.914 -0.256 0.000 2.270 207 V HA -0.190 3.930 4.120 0.000 0.000 0.245 207 V C 2.679 178.765 176.094 -0.013 0.000 1.043 207 V CA 1.057 63.282 62.300 -0.125 0.000 1.014 207 V CB -0.439 31.396 31.823 0.020 0.000 0.645 207 V HN 0.185 nan 8.190 nan 0.000 0.447 208 L N 0.381 121.610 121.223 0.010 0.000 2.017 208 L HA -0.148 4.193 4.340 0.000 0.000 0.208 208 L C 2.547 179.391 176.870 -0.043 0.000 1.073 208 L CA 1.723 56.547 54.840 -0.027 0.000 0.745 208 L CB -0.762 41.234 42.059 -0.104 0.000 0.894 208 L HN 0.361 nan 8.230 nan 0.000 0.432 209 A N -0.917 121.877 122.820 -0.044 0.000 2.248 209 A HA -0.091 4.229 4.320 0.000 0.000 0.210 209 A C 1.408 178.976 177.584 -0.028 0.000 1.174 209 A CA 1.038 53.061 52.037 -0.023 0.000 0.750 209 A CB -0.382 18.607 19.000 -0.018 0.000 0.780 209 A HN 0.490 nan 8.150 nan 0.000 0.478 210 N N -0.521 118.157 118.700 -0.037 0.000 2.241 210 N HA 0.146 4.886 4.740 0.000 0.000 0.238 210 N C -0.631 174.866 175.510 -0.022 0.000 1.244 210 N CA 0.103 53.130 53.050 -0.037 0.000 0.880 210 N CB 0.862 39.314 38.487 -0.059 0.000 1.179 210 N HN 0.224 nan 8.380 nan 0.000 0.513 211 S N -0.403 115.293 115.700 -0.007 0.000 2.739 211 S HA 0.448 4.918 4.470 0.000 0.000 0.306 211 S C 0.903 175.512 174.600 0.016 0.000 1.115 211 S CA -0.541 57.668 58.200 0.015 0.000 0.985 211 S CB 2.030 65.255 63.200 0.041 0.000 1.133 211 S HN 0.168 nan 8.310 nan 0.000 0.541 212 N N -0.190 118.529 118.700 0.032 0.000 2.557 212 N HA 0.354 5.094 4.740 0.000 0.000 0.217 212 N C -0.543 175.000 175.510 0.056 0.000 1.062 212 N CA 0.560 53.631 53.050 0.035 0.000 0.863 212 N CB 0.587 39.092 38.487 0.031 0.000 1.390 212 N HN 0.443 nan 8.380 nan 0.000 0.445 213 I N 1.358 121.972 120.570 0.073 0.000 2.498 213 I HA 0.425 4.595 4.170 0.000 0.000 0.290 213 I C -0.988 175.198 176.117 0.115 0.000 1.032 213 I CA -0.754 60.603 61.300 0.095 0.000 1.073 213 I CB 2.844 40.905 38.000 0.103 0.000 1.251 213 I HN -0.373 nan 8.210 nan 0.000 0.426 214 V N 4.542 124.536 119.914 0.133 0.000 2.888 214 V HA 0.437 4.557 4.120 0.000 0.000 0.309 214 V C -0.898 175.297 176.094 0.169 0.000 1.114 214 V CA -0.495 61.899 62.300 0.156 0.000 0.940 214 V CB 2.404 34.277 31.823 0.083 0.000 1.021 214 V HN 0.855 nan 8.190 nan 0.000 0.426 215 C N 3.360 122.749 119.300 0.147 0.000 2.561 215 C HA 0.836 5.296 4.460 0.000 0.000 0.319 215 C C -0.272 174.796 174.990 0.129 0.000 1.198 215 C CA -0.618 58.427 59.018 0.045 0.000 1.665 215 C CB 1.793 29.577 27.740 0.074 0.000 2.258 215 C HN 0.640 nan 8.230 nan 0.000 0.493 216 V N 4.133 124.065 119.914 0.030 0.000 2.409 216 V HA 0.381 4.501 4.120 0.000 0.000 0.290 216 V C -0.511 175.660 176.094 0.128 0.000 1.017 216 V CA -0.359 62.009 62.300 0.113 0.000 0.841 216 V CB 1.152 33.027 31.823 0.086 0.000 1.003 216 V HN 0.608 nan 8.190 nan 0.000 0.426 217 L N 7.142 128.472 121.223 0.179 0.000 2.418 217 L HA 0.553 4.893 4.340 0.000 0.000 0.265 217 L C -1.717 175.231 176.870 0.130 0.000 1.143 217 L CA -1.079 53.878 54.840 0.195 0.000 0.809 217 L CB 0.230 42.369 42.059 0.134 0.000 1.124 217 L HN 0.428 nan 8.230 nan 0.000 0.456 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P CA 0.000 63.145 63.100 0.075 0.000 0.800 218 P CB 0.000 31.738 31.700 0.063 0.000 0.726