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 2cnq_1_A DATA FIRST_RESID 2 DATA SEQUENCE SITKTELDGI LPLVARGKVR DIYEVDAGTL LFVATDRISA YDVIMENSIP DATA SEQUENCE EKGILLTKLS EFWFKFLSND VRNHLVDIAP GKTIFDYLPA KLSEPKYKTQ DATA SEQUENCE LEDRSLLVHK HKLIPLEVIV RGYITGSAWK EYVKTGTVHG LKQPQGLKES DATA SEQUENCE QEFPEPIFTP STKAXXXEHD ENISPAQAAE LVGEDLSRRV AELAVKLYSK DATA SEQUENCE CKDYAKEKGI IIADTKFEFG IDEKTNEIIL VDEVLTPDSS RFWNGASYKV DATA SEQUENCE GESQDSYDKQ FLRDWLTANK LNGVNGVKMP QDIVDRTRAK YIEAYETLTG DATA SEQUENCE SKWS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.618 174.600 0.029 0.000 1.055 2 S CA 0.000 58.215 58.200 0.024 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 I N 3.315 123.909 120.570 0.040 0.000 2.306 3 I HA 0.389 4.531 4.170 -0.048 0.000 0.288 3 I C 1.378 177.521 176.117 0.044 0.000 1.036 3 I CA -0.127 61.201 61.300 0.047 0.000 1.221 3 I CB 0.330 38.368 38.000 0.063 0.000 1.385 3 I HN 1.049 nan 8.210 nan 0.000 0.472 4 T N 4.994 119.572 114.554 0.040 0.000 3.042 4 T HA 0.117 4.438 4.350 -0.048 0.000 0.245 4 T C 0.708 175.433 174.700 0.042 0.000 1.029 4 T CA 0.685 62.805 62.100 0.034 0.000 1.120 4 T CB 0.396 69.279 68.868 0.025 0.000 0.917 4 T HN 0.499 nan 8.240 nan 0.000 0.467 5 K N 2.472 122.904 120.400 0.054 0.000 2.637 5 K HA 0.341 4.632 4.320 -0.048 0.000 0.248 5 K C -0.761 175.897 176.600 0.096 0.000 0.971 5 K CA -0.516 55.812 56.287 0.067 0.000 0.858 5 K CB 1.510 34.043 32.500 0.056 0.000 1.170 5 K HN 0.293 nan 8.250 nan 0.000 0.443 6 T N 1.038 115.674 114.554 0.137 0.000 2.919 6 T HA 0.239 4.561 4.350 -0.048 0.000 0.302 6 T C -0.149 174.669 174.700 0.197 0.000 1.031 6 T CA -0.401 61.806 62.100 0.178 0.000 1.127 6 T CB 0.963 69.978 68.868 0.245 0.000 0.952 6 T HN 0.435 nan 8.240 nan 0.000 0.540 7 E N 3.011 123.316 120.200 0.174 0.000 2.402 7 E HA 0.264 4.585 4.350 -0.048 0.000 0.244 7 E C 0.039 176.775 176.600 0.227 0.000 0.945 7 E CA -0.348 56.157 56.400 0.176 0.000 0.774 7 E CB 1.382 31.163 29.700 0.134 0.000 1.296 7 E HN 0.680 nan 8.360 nan 0.000 0.414 8 L N 1.028 122.331 121.223 0.134 0.000 2.728 8 L HA 0.120 4.431 4.340 -0.048 0.000 0.238 8 L C -0.198 176.623 176.870 -0.083 0.000 1.143 8 L CA -0.137 54.675 54.840 -0.048 0.000 0.937 8 L CB 0.074 41.898 42.059 -0.391 0.000 1.225 8 L HN 0.317 nan 8.230 nan 0.000 0.507 9 D N 1.211 121.660 120.400 0.081 0.000 2.751 9 D HA -0.204 4.407 4.640 -0.048 0.000 0.233 9 D C 1.322 177.624 176.300 0.005 0.000 1.149 9 D CA 1.185 55.227 54.000 0.070 0.000 0.682 9 D CB -1.153 39.733 40.800 0.143 0.000 1.068 9 D HN 0.633 nan 8.370 nan 0.000 0.429 10 G N -0.637 108.172 108.800 0.015 0.000 2.155 10 G HA2 -0.396 3.535 3.960 -0.048 0.000 0.257 10 G HA3 -0.396 3.535 3.960 -0.048 0.000 0.257 10 G C 1.254 176.135 174.900 -0.032 0.000 0.983 10 G CA 0.485 45.596 45.100 0.017 0.000 0.676 10 G HN 0.542 nan 8.290 nan 0.000 0.528 11 I N -0.479 120.018 120.570 -0.121 0.000 2.286 11 I HA 0.072 4.213 4.170 -0.048 0.000 0.248 11 I C 1.372 177.429 176.117 -0.100 0.000 1.115 11 I CA 1.168 62.373 61.300 -0.159 0.000 1.392 11 I CB -0.093 37.717 38.000 -0.317 0.000 1.065 11 I HN 0.181 nan 8.210 nan 0.000 0.418 12 L N -0.083 121.094 121.223 -0.077 0.000 2.370 12 L HA 0.448 4.760 4.340 -0.048 0.000 0.266 12 L C -2.527 174.436 176.870 0.156 0.000 1.002 12 L CA -2.119 52.736 54.840 0.026 0.000 0.818 12 L CB 1.572 43.643 42.059 0.019 0.000 1.325 12 L HN -0.289 nan 8.230 nan 0.000 0.418 13 P HA 0.093 nan 4.420 nan 0.000 0.271 13 P C -0.831 176.577 177.300 0.179 0.000 1.216 13 P CA -0.390 62.789 63.100 0.132 0.000 0.776 13 P CB 0.613 32.353 31.700 0.068 0.000 0.881 14 L N 4.512 125.778 121.223 0.071 0.000 2.281 14 L HA 0.077 4.388 4.340 -0.048 0.000 0.285 14 L C 0.834 177.628 176.870 -0.126 0.000 1.074 14 L CA 0.290 55.026 54.840 -0.173 0.000 0.817 14 L CB 0.678 42.626 42.059 -0.185 0.000 1.168 14 L HN 0.169 nan 8.230 nan 0.000 0.434 15 V N 4.654 124.475 119.914 -0.155 0.000 2.379 15 V HA 0.395 4.486 4.120 -0.048 0.000 0.243 15 V C 0.838 176.882 176.094 -0.083 0.000 1.035 15 V CA 1.125 63.380 62.300 -0.076 0.000 1.035 15 V CB -0.493 31.311 31.823 -0.033 0.000 0.673 15 V HN 0.930 nan 8.190 nan 0.000 0.457 16 A N -0.623 122.117 122.820 -0.133 0.000 2.608 16 A HA 0.723 5.014 4.320 -0.048 0.000 0.292 16 A C -0.960 176.541 177.584 -0.139 0.000 1.066 16 A CA -0.739 51.241 52.037 -0.095 0.000 0.676 16 A CB 1.230 20.209 19.000 -0.036 0.000 1.277 16 A HN 0.196 nan 8.150 nan 0.000 0.413 17 R N 0.671 121.114 120.500 -0.094 0.000 2.393 17 R HA 0.548 4.859 4.340 -0.048 0.000 0.315 17 R C 0.527 176.801 176.300 -0.043 0.000 0.952 17 R CA -0.146 55.906 56.100 -0.081 0.000 0.842 17 R CB 2.099 32.362 30.300 -0.062 0.000 1.163 17 R HN 0.968 nan 8.270 nan 0.000 0.450 18 G N 1.134 109.908 108.800 -0.043 0.000 2.510 18 G HA2 0.073 4.005 3.960 -0.048 0.000 0.280 18 G HA3 0.073 4.005 3.960 -0.048 0.000 0.280 18 G C 0.386 175.280 174.900 -0.010 0.000 1.386 18 G CA -0.455 44.636 45.100 -0.015 0.000 1.047 18 G HN 0.479 nan 8.290 nan 0.000 0.527 19 K N -1.669 118.735 120.400 0.006 0.000 2.148 19 K HA 0.003 4.295 4.320 -0.048 0.000 0.204 19 K C 2.033 178.637 176.600 0.006 0.000 1.050 19 K CA 0.857 57.153 56.287 0.014 0.000 0.942 19 K CB -0.014 32.503 32.500 0.029 0.000 0.724 19 K HN 0.174 nan 8.250 nan 0.000 0.446 20 V N -0.141 119.768 119.914 -0.008 0.000 3.219 20 V HA 0.079 4.170 4.120 -0.048 0.000 0.240 20 V C 0.432 176.494 176.094 -0.053 0.000 1.222 20 V CA 0.121 62.413 62.300 -0.014 0.000 1.181 20 V CB 0.313 32.140 31.823 0.007 0.000 0.941 20 V HN 0.089 nan 8.190 nan 0.000 0.471 21 R N 0.897 121.331 120.500 -0.111 0.000 2.540 21 R HA 0.510 4.821 4.340 -0.048 0.000 0.287 21 R C -1.369 174.843 176.300 -0.146 0.000 0.980 21 R CA -0.557 55.423 56.100 -0.200 0.000 0.966 21 R CB 1.156 31.173 30.300 -0.471 0.000 1.106 21 R HN 0.162 nan 8.270 nan 0.000 0.480 22 D N 2.033 122.364 120.400 -0.114 0.000 2.256 22 D HA 0.348 4.959 4.640 -0.048 0.000 0.240 22 D C -0.729 175.488 176.300 -0.139 0.000 1.062 22 D CA -0.274 53.656 54.000 -0.116 0.000 0.832 22 D CB 1.475 42.291 40.800 0.027 0.000 1.135 22 D HN 0.213 nan 8.370 nan 0.000 0.484 23 I N 2.746 123.153 120.570 -0.273 0.000 2.418 23 I HA 0.291 4.432 4.170 -0.048 0.000 0.287 23 I C -0.862 175.089 176.117 -0.276 0.000 1.008 23 I CA -0.625 60.608 61.300 -0.111 0.000 1.104 23 I CB 0.935 38.941 38.000 0.011 0.000 1.264 23 I HN 0.212 nan 8.210 nan 0.000 0.438 24 Y N 3.021 123.351 120.300 0.050 0.000 2.549 24 Y HA 0.480 5.001 4.550 -0.047 0.000 0.339 24 Y C 0.250 176.164 175.900 0.024 0.000 1.053 24 Y CA -0.878 57.239 58.100 0.029 0.000 1.105 24 Y CB 1.486 39.955 38.460 0.016 0.000 1.258 24 Y HN 0.440 nan 8.280 nan 0.000 0.478 25 E N 0.881 121.183 120.200 0.170 0.000 2.130 25 E HA 0.280 4.602 4.350 -0.048 0.000 0.284 25 E C -0.284 176.364 176.600 0.079 0.000 1.018 25 E CA -0.149 56.303 56.400 0.087 0.000 0.817 25 E CB 0.959 30.689 29.700 0.051 0.000 1.078 25 E HN 0.624 nan 8.360 nan 0.000 0.396 26 V N 4.014 123.959 119.914 0.052 0.000 2.379 26 V HA -0.049 4.043 4.120 -0.048 0.000 0.243 26 V C 0.400 176.506 176.094 0.021 0.000 1.035 26 V CA 1.790 64.110 62.300 0.033 0.000 1.035 26 V CB -0.462 31.378 31.823 0.029 0.000 0.673 26 V HN 0.855 nan 8.190 nan 0.000 0.457 27 D N -3.265 117.141 120.400 0.010 0.000 2.851 27 D HA 0.411 5.022 4.640 -0.048 0.000 0.339 27 D C 0.711 177.002 176.300 -0.014 0.000 1.347 27 D CA 0.068 54.070 54.000 0.004 0.000 0.888 27 D CB 0.839 41.646 40.800 0.011 0.000 1.431 27 D HN -0.011 nan 8.370 nan 0.000 0.509 28 A N -0.649 122.163 122.820 -0.014 0.000 1.978 28 A HA 0.177 4.468 4.320 -0.048 0.000 0.220 28 A C 1.789 179.332 177.584 -0.068 0.000 1.170 28 A CA 2.136 54.156 52.037 -0.027 0.000 0.636 28 A CB -1.214 17.778 19.000 -0.014 0.000 0.810 28 A HN 0.722 nan 8.150 nan 0.000 0.448 29 G N -1.756 106.996 108.800 -0.080 0.000 3.192 29 G HA2 0.385 4.316 3.960 -0.048 0.000 0.239 29 G HA3 0.385 4.316 3.960 -0.048 0.000 0.239 29 G C 0.410 175.122 174.900 -0.313 0.000 1.084 29 G CA 0.879 45.856 45.100 -0.205 0.000 0.784 29 G HN 0.808 nan 8.290 nan 0.000 0.540 30 T N -1.270 113.195 114.554 -0.148 0.000 2.912 30 T HA 0.728 5.049 4.350 -0.048 0.000 0.299 30 T C -0.936 173.730 174.700 -0.058 0.000 1.052 30 T CA -0.725 61.311 62.100 -0.106 0.000 0.996 30 T CB 2.252 71.104 68.868 -0.026 0.000 1.070 30 T HN -0.049 nan 8.240 nan 0.000 0.465 31 L N 2.384 123.578 121.223 -0.048 0.000 2.342 31 L HA 0.661 4.972 4.340 -0.048 0.000 0.271 31 L C -0.857 176.051 176.870 0.064 0.000 1.008 31 L CA -1.437 53.422 54.840 0.032 0.000 0.818 31 L CB 2.029 44.127 42.059 0.064 0.000 1.296 31 L HN 0.588 nan 8.230 nan 0.000 0.427 32 L N 2.403 123.708 121.223 0.137 0.000 2.255 32 L HA 0.393 4.704 4.340 -0.048 0.000 0.289 32 L C -1.152 175.882 176.870 0.273 0.000 1.046 32 L CA 0.337 55.272 54.840 0.157 0.000 0.816 32 L CB 0.464 42.603 42.059 0.133 0.000 1.197 32 L HN 0.394 nan 8.230 nan 0.000 0.427 33 F N 6.188 126.168 119.950 0.049 0.000 2.311 33 F HA 0.535 5.033 4.527 -0.048 0.000 0.371 33 F C -0.760 175.098 175.800 0.097 0.000 1.083 33 F CA -0.701 57.342 58.000 0.071 0.000 1.113 33 F CB 0.921 39.942 39.000 0.035 0.000 1.349 33 F HN 0.213 nan 8.300 nan 0.000 0.470 34 V N 5.634 125.544 119.914 -0.007 0.000 2.350 34 V HA 0.538 4.629 4.120 -0.048 0.000 0.276 34 V C 0.266 176.320 176.094 -0.068 0.000 1.028 34 V CA -0.820 61.500 62.300 0.033 0.000 0.860 34 V CB 1.070 32.972 31.823 0.131 0.000 0.990 34 V HN 0.805 nan 8.190 nan 0.000 0.453 35 A N 4.175 126.984 122.820 -0.018 0.000 2.310 35 A HA 0.594 4.885 4.320 -0.048 0.000 0.300 35 A C 0.828 178.434 177.584 0.036 0.000 1.269 35 A CA -0.029 52.000 52.037 -0.012 0.000 0.909 35 A CB 0.080 19.113 19.000 0.056 0.000 1.144 35 A HN 0.969 nan 8.150 nan 0.000 0.540 36 T N -0.369 114.197 114.554 0.020 0.000 2.753 36 T HA 0.212 4.533 4.350 -0.048 0.000 0.309 36 T C 0.140 174.862 174.700 0.037 0.000 1.043 36 T CA 0.133 62.256 62.100 0.038 0.000 0.964 36 T CB 0.408 69.295 68.868 0.032 0.000 1.206 36 T HN 0.422 nan 8.240 nan 0.000 0.528 37 D N -0.389 120.030 120.400 0.031 0.000 2.340 37 D HA 0.176 4.787 4.640 -0.048 0.000 0.217 37 D C 0.677 176.974 176.300 -0.005 0.000 1.081 37 D CA -0.062 53.946 54.000 0.014 0.000 0.842 37 D CB -0.008 40.801 40.800 0.015 0.000 0.934 37 D HN 0.412 nan 8.370 nan 0.000 0.511 38 R N 0.604 121.107 120.500 0.005 0.000 2.734 38 R HA 0.400 4.711 4.340 -0.048 0.000 0.266 38 R C 0.184 176.481 176.300 -0.005 0.000 1.044 38 R CA 0.165 56.266 56.100 0.002 0.000 1.128 38 R CB 1.281 31.587 30.300 0.010 0.000 1.010 38 R HN 0.090 nan 8.270 nan 0.000 0.461 39 I N 0.269 120.835 120.570 -0.007 0.000 2.686 39 I HA 0.292 4.434 4.170 -0.048 0.000 0.295 39 I C -0.938 175.189 176.117 0.016 0.000 1.114 39 I CA -0.325 60.972 61.300 -0.005 0.000 1.038 39 I CB 2.110 40.082 38.000 -0.047 0.000 1.238 39 I HN 0.826 nan 8.210 nan 0.000 0.420 40 S N 5.399 121.114 115.700 0.026 0.000 2.599 40 S HA 0.990 5.431 4.470 -0.048 0.000 0.287 40 S C -0.954 173.654 174.600 0.013 0.000 1.105 40 S CA -0.575 57.646 58.200 0.034 0.000 0.899 40 S CB 2.103 65.327 63.200 0.039 0.000 1.100 40 S HN 1.022 nan 8.310 nan 0.000 0.482 41 A N 0.627 123.457 122.820 0.017 0.000 2.547 41 A HA 0.695 4.987 4.320 -0.048 0.000 0.297 41 A C -1.101 176.482 177.584 -0.002 0.000 1.056 41 A CA -0.817 51.155 52.037 -0.108 0.000 0.688 41 A CB 0.051 18.982 19.000 -0.116 0.000 1.282 41 A HN 1.605 nan 8.150 nan 0.000 0.400 42 Y N 0.979 121.300 120.300 0.034 0.000 3.491 42 Y HA -0.260 4.262 4.550 -0.047 0.000 0.215 42 Y C 0.588 176.552 175.900 0.106 0.000 1.219 42 Y CA 1.307 59.412 58.100 0.008 0.000 1.485 42 Y CB -2.030 36.418 38.460 -0.021 0.000 1.450 42 Y HN 0.904 nan 8.280 nan 0.000 0.603 43 D N -2.737 117.777 120.400 0.189 0.000 3.076 43 D HA -0.151 4.460 4.640 -0.048 0.000 0.218 43 D C -0.111 176.281 176.300 0.154 0.000 1.156 43 D CA 1.224 55.340 54.000 0.193 0.000 0.921 43 D CB -1.382 39.597 40.800 0.298 0.000 1.113 43 D HN 0.513 nan 8.370 nan 0.000 0.418 44 V N -1.816 118.184 119.914 0.144 0.000 2.656 44 V HA 0.639 4.730 4.120 -0.048 0.000 0.307 44 V C 0.533 176.678 176.094 0.086 0.000 1.051 44 V CA -1.080 61.287 62.300 0.111 0.000 0.893 44 V CB 2.388 34.282 31.823 0.117 0.000 0.999 44 V HN 0.031 nan 8.190 nan 0.000 0.426 45 I N 5.373 125.982 120.570 0.064 0.000 2.474 45 I HA 0.271 4.412 4.170 -0.048 0.000 0.287 45 I C 0.666 176.815 176.117 0.053 0.000 1.048 45 I CA -0.223 61.106 61.300 0.050 0.000 1.383 45 I CB 1.219 39.242 38.000 0.037 0.000 1.412 45 I HN 0.526 nan 8.210 nan 0.000 0.531 46 M N 4.303 123.932 119.600 0.048 0.000 2.232 46 M HA 0.030 4.481 4.480 -0.048 0.000 0.321 46 M C 1.430 177.751 176.300 0.036 0.000 1.101 46 M CA 0.507 55.836 55.300 0.049 0.000 1.181 46 M CB 0.213 32.834 32.600 0.035 0.000 1.432 46 M HN 0.640 nan 8.290 nan 0.000 0.457 47 E N 1.311 121.534 120.200 0.038 0.000 2.072 47 E HA -0.162 4.159 4.350 -0.048 0.000 0.191 47 E C 0.081 176.692 176.600 0.018 0.000 0.985 47 E CA 0.948 57.365 56.400 0.029 0.000 0.801 47 E CB 0.301 30.020 29.700 0.032 0.000 0.750 47 E HN 0.746 nan 8.360 nan 0.000 0.452 48 N N 0.129 118.835 118.700 0.009 0.000 2.459 48 N HA 0.089 4.800 4.740 -0.048 0.000 0.288 48 N C -0.576 174.926 175.510 -0.014 0.000 1.186 48 N CA -0.439 52.609 53.050 -0.003 0.000 0.917 48 N CB 1.450 39.931 38.487 -0.011 0.000 1.219 48 N HN -0.025 nan 8.380 nan 0.000 0.525 49 S N -0.585 115.103 115.700 -0.019 0.000 2.722 49 S HA 0.596 5.037 4.470 -0.048 0.000 0.292 49 S C -0.192 174.377 174.600 -0.052 0.000 1.135 49 S CA -0.925 57.258 58.200 -0.027 0.000 1.003 49 S CB 0.587 63.781 63.200 -0.010 0.000 1.067 49 S HN 0.466 nan 8.310 nan 0.000 0.546 50 I N 2.079 122.606 120.570 -0.072 0.000 2.330 50 I HA 0.397 4.538 4.170 -0.048 0.000 0.286 50 I C -2.603 173.474 176.117 -0.066 0.000 1.025 50 I CA -2.602 58.634 61.300 -0.107 0.000 1.197 50 I CB 0.473 38.352 38.000 -0.202 0.000 1.358 50 I HN 0.423 nan 8.210 nan 0.000 0.467 51 P HA 0.052 nan 4.420 nan 0.000 0.264 51 P C 0.281 177.608 177.300 0.044 0.000 1.193 51 P CA 0.488 63.595 63.100 0.011 0.000 0.763 51 P CB 0.307 32.020 31.700 0.021 0.000 0.810 52 E N 0.388 120.640 120.200 0.086 0.000 3.673 52 E HA -0.348 3.973 4.350 -0.048 0.000 0.309 52 E C 1.141 177.831 176.600 0.151 0.000 0.819 52 E CA 0.984 57.490 56.400 0.176 0.000 1.111 52 E CB -1.287 28.614 29.700 0.335 0.000 1.561 52 E HN 0.543 nan 8.360 nan 0.000 0.450 53 K N 1.006 121.422 120.400 0.027 0.000 2.074 53 K HA -0.179 4.112 4.320 -0.048 0.000 0.209 53 K C 2.191 178.845 176.600 0.089 0.000 1.048 53 K CA 1.964 58.242 56.287 -0.014 0.000 0.926 53 K CB -0.389 32.047 32.500 -0.107 0.000 0.713 53 K HN 0.272 nan 8.250 nan 0.000 0.444 54 G N 1.082 109.940 108.800 0.096 0.000 2.422 54 G HA2 -0.185 3.746 3.960 -0.048 0.000 0.218 54 G HA3 -0.185 3.746 3.960 -0.048 0.000 0.218 54 G C 1.470 176.469 174.900 0.165 0.000 1.140 54 G CA 0.759 45.930 45.100 0.120 0.000 0.775 54 G HN 0.283 nan 8.290 nan 0.000 0.545 55 I N 0.130 120.815 120.570 0.192 0.000 2.226 55 I HA -0.130 4.011 4.170 -0.048 0.000 0.245 55 I C 2.612 178.899 176.117 0.284 0.000 1.100 55 I CA 0.696 62.130 61.300 0.223 0.000 1.374 55 I CB -0.196 37.935 38.000 0.219 0.000 1.057 55 I HN 0.173 nan 8.210 nan 0.000 0.413 56 L N 0.661 122.078 121.223 0.322 0.000 2.046 56 L HA -0.222 4.090 4.340 -0.048 0.000 0.208 56 L C 2.485 179.511 176.870 0.260 0.000 1.077 56 L CA 1.558 56.532 54.840 0.223 0.000 0.747 56 L CB -0.138 41.883 42.059 -0.063 0.000 0.896 56 L HN 0.179 nan 8.230 nan 0.000 0.432 57 L N -1.028 120.347 121.223 0.253 0.000 2.083 57 L HA -0.202 4.109 4.340 -0.048 0.000 0.209 57 L C 2.454 179.507 176.870 0.305 0.000 1.083 57 L CA 1.648 56.655 54.840 0.278 0.000 0.752 57 L CB -1.088 41.114 42.059 0.238 0.000 0.899 57 L HN 0.292 nan 8.230 nan 0.000 0.433 58 T N -0.542 114.181 114.554 0.283 0.000 2.701 58 T HA -0.218 4.103 4.350 -0.048 0.000 0.263 58 T C 1.972 176.867 174.700 0.325 0.000 1.040 58 T CA 1.397 63.678 62.100 0.302 0.000 1.147 58 T CB -0.086 68.928 68.868 0.244 0.000 0.865 58 T HN 0.195 nan 8.240 nan 0.000 0.426 59 K N 0.261 120.846 120.400 0.308 0.000 2.057 59 K HA -0.054 4.238 4.320 -0.048 0.000 0.207 59 K C 2.198 179.063 176.600 0.441 0.000 1.049 59 K CA 0.908 57.403 56.287 0.346 0.000 0.931 59 K CB -0.277 32.414 32.500 0.318 0.000 0.714 59 K HN 0.100 nan 8.250 nan 0.000 0.440 60 L N 0.686 122.198 121.223 0.482 0.000 2.056 60 L HA -0.095 4.216 4.340 -0.048 0.000 0.207 60 L C 1.949 179.086 176.870 0.446 0.000 1.078 60 L CA 1.684 56.793 54.840 0.449 0.000 0.749 60 L CB -0.620 41.733 42.059 0.490 0.000 0.901 60 L HN 0.062 nan 8.230 nan 0.000 0.433 61 S N -0.302 115.644 115.700 0.410 0.000 2.359 61 S HA -0.228 4.213 4.470 -0.048 0.000 0.224 61 S C 1.768 176.554 174.600 0.310 0.000 1.035 61 S CA 1.655 60.031 58.200 0.293 0.000 1.018 61 S CB -0.330 63.066 63.200 0.326 0.000 0.876 61 S HN 0.554 nan 8.310 nan 0.000 0.448 62 E N 0.060 120.521 120.200 0.436 0.000 2.118 62 E HA -0.174 4.147 4.350 -0.048 0.000 0.195 62 E C 1.796 178.580 176.600 0.307 0.000 0.992 62 E CA 1.164 57.828 56.400 0.439 0.000 0.804 62 E CB -0.267 29.628 29.700 0.326 0.000 0.741 62 E HN 0.589 nan 8.360 nan 0.000 0.458 63 F N 0.062 120.065 119.950 0.089 0.000 2.095 63 F HA -0.229 4.269 4.527 -0.048 0.000 0.298 63 F C 1.660 177.401 175.800 -0.097 0.000 1.104 63 F CA 1.678 59.610 58.000 -0.114 0.000 1.232 63 F CB -0.315 38.459 39.000 -0.377 0.000 0.987 63 F HN 0.024 nan 8.300 nan 0.000 0.475 64 W N -0.881 120.424 121.300 0.008 0.000 2.418 64 W HA -0.098 4.534 4.660 -0.046 0.000 0.292 64 W C 2.196 178.675 176.519 -0.066 0.000 1.213 64 W CA 0.382 57.663 57.345 -0.106 0.000 1.283 64 W CB -0.744 28.703 29.460 -0.021 0.000 1.119 64 W HN -0.031 nan 8.180 nan 0.000 0.542 65 F N 1.107 121.209 119.950 0.253 0.000 2.126 65 F HA -0.212 4.287 4.527 -0.047 0.000 0.299 65 F C 2.202 178.027 175.800 0.043 0.000 1.096 65 F CA 1.509 59.590 58.000 0.136 0.000 1.255 65 F CB -1.053 38.025 39.000 0.131 0.000 0.997 65 F HN -0.195 nan 8.300 nan 0.000 0.479 66 K N -0.832 119.668 120.400 0.167 0.000 2.026 66 K HA -0.203 4.089 4.320 -0.048 0.000 0.208 66 K C 2.081 178.646 176.600 -0.059 0.000 1.048 66 K CA 1.633 57.928 56.287 0.012 0.000 0.929 66 K CB -0.678 31.785 32.500 -0.062 0.000 0.713 66 K HN 0.163 nan 8.250 nan 0.000 0.439 67 F N 1.499 121.240 119.950 -0.348 0.000 2.154 67 F HA -0.157 4.341 4.527 -0.048 0.000 0.301 67 F C 1.352 177.069 175.800 -0.138 0.000 1.087 67 F CA 1.387 59.167 58.000 -0.368 0.000 1.274 67 F CB 0.074 38.731 39.000 -0.572 0.000 1.009 67 F HN -0.073 nan 8.300 nan 0.000 0.485 68 L N -0.026 121.202 121.223 0.009 0.000 2.700 68 L HA 0.082 4.393 4.340 -0.048 0.000 0.234 68 L C 2.115 178.965 176.870 -0.032 0.000 1.156 68 L CA 0.519 55.337 54.840 -0.037 0.000 0.946 68 L CB -0.559 41.557 42.059 0.094 0.000 1.216 68 L HN 0.178 nan 8.230 nan 0.000 0.493 69 S N -0.823 114.854 115.700 -0.039 0.000 2.423 69 S HA -0.113 4.329 4.470 -0.048 0.000 0.231 69 S C 1.495 176.067 174.600 -0.047 0.000 1.014 69 S CA 0.916 59.107 58.200 -0.014 0.000 0.965 69 S CB -0.204 62.985 63.200 -0.019 0.000 0.785 69 S HN 0.464 nan 8.310 nan 0.000 0.495 70 N N 1.563 120.211 118.700 -0.087 0.000 2.412 70 N HA 0.109 4.820 4.740 -0.048 0.000 0.184 70 N C 0.458 175.920 175.510 -0.080 0.000 1.101 70 N CA 0.642 53.642 53.050 -0.083 0.000 0.881 70 N CB -0.016 38.410 38.487 -0.101 0.000 0.969 70 N HN 0.560 nan 8.380 nan 0.000 0.459 71 D N -0.229 120.122 120.400 -0.081 0.000 2.380 71 D HA 0.074 4.686 4.640 -0.048 0.000 0.212 71 D C 0.155 176.426 176.300 -0.049 0.000 1.021 71 D CA 0.381 54.338 54.000 -0.072 0.000 0.884 71 D CB 1.503 42.253 40.800 -0.084 0.000 1.001 71 D HN -0.103 nan 8.370 nan 0.000 0.506 72 V N 0.553 120.451 119.914 -0.027 0.000 2.950 72 V HA 0.198 4.289 4.120 -0.048 0.000 0.295 72 V C -1.137 174.961 176.094 0.007 0.000 1.297 72 V CA -0.966 61.331 62.300 -0.006 0.000 0.962 72 V CB 2.825 34.663 31.823 0.025 0.000 1.081 72 V HN -0.098 nan 8.190 nan 0.000 0.432 73 R N 3.814 124.307 120.500 -0.011 0.000 2.679 73 R HA 0.350 4.661 4.340 -0.048 0.000 0.268 73 R C -0.118 176.173 176.300 -0.014 0.000 1.044 73 R CA 0.601 56.688 56.100 -0.023 0.000 1.105 73 R CB 0.550 30.822 30.300 -0.047 0.000 0.989 73 R HN 0.974 nan 8.270 nan 0.000 0.447 74 N N -0.413 118.264 118.700 -0.038 0.000 2.629 74 N HA 0.078 4.789 4.740 -0.048 0.000 0.279 74 N C -0.107 175.367 175.510 -0.060 0.000 1.344 74 N CA -0.666 52.337 53.050 -0.077 0.000 0.789 74 N CB 0.668 39.063 38.487 -0.154 0.000 1.508 74 N HN 0.724 nan 8.380 nan 0.000 0.516 75 H N -1.280 117.634 119.070 -0.260 0.000 2.547 75 H HA 0.328 4.855 4.556 -0.047 0.000 0.266 75 H C -0.127 175.089 175.328 -0.188 0.000 0.988 75 H CA -0.665 55.328 56.048 -0.091 0.000 1.147 75 H CB 0.009 29.752 29.762 -0.033 0.000 1.365 75 H HN 0.122 nan 8.280 nan 0.000 0.589 76 L N 2.375 123.428 121.223 -0.284 0.000 2.453 76 L HA 0.048 4.360 4.340 -0.048 0.000 0.272 76 L C 0.012 176.755 176.870 -0.210 0.000 1.182 76 L CA -0.545 54.082 54.840 -0.356 0.000 0.858 76 L CB 1.322 43.170 42.059 -0.352 0.000 1.120 76 L HN 0.124 nan 8.230 nan 0.000 0.474 77 V N 2.250 122.036 119.914 -0.213 0.000 2.470 77 V HA -0.026 4.065 4.120 -0.048 0.000 0.276 77 V C -0.056 175.912 176.094 -0.210 0.000 1.040 77 V CA -0.589 61.602 62.300 -0.181 0.000 1.008 77 V CB 0.889 32.594 31.823 -0.197 0.000 0.990 77 V HN 0.756 nan 8.190 nan 0.000 0.477 78 D N 5.199 125.507 120.400 -0.153 0.000 2.498 78 D HA 0.191 4.803 4.640 -0.048 0.000 0.229 78 D C 0.106 176.323 176.300 -0.139 0.000 1.188 78 D CA -0.075 53.850 54.000 -0.125 0.000 1.028 78 D CB -0.071 40.683 40.800 -0.076 0.000 1.087 78 D HN 0.385 nan 8.370 nan 0.000 0.510 79 I N 0.691 121.122 120.570 -0.231 0.000 3.004 79 I HA 0.245 4.386 4.170 -0.048 0.000 0.287 79 I C 1.127 177.230 176.117 -0.022 0.000 1.144 79 I CA -0.755 60.367 61.300 -0.297 0.000 1.353 79 I CB 0.751 38.438 38.000 -0.522 0.000 1.417 79 I HN 0.397 nan 8.210 nan 0.000 0.602 80 A N 5.202 128.114 122.820 0.154 0.000 2.286 80 A HA 0.518 4.810 4.320 -0.048 0.000 0.286 80 A C -2.408 175.232 177.584 0.093 0.000 1.097 80 A CA -1.527 50.589 52.037 0.131 0.000 0.821 80 A CB -0.191 18.911 19.000 0.169 0.000 1.076 80 A HN 0.379 nan 8.150 nan 0.000 0.490 81 P HA 0.216 nan 4.420 nan 0.000 0.262 81 P C 0.987 178.322 177.300 0.057 0.000 1.182 81 P CA 2.074 65.202 63.100 0.047 0.000 0.761 81 P CB 0.566 32.286 31.700 0.033 0.000 0.795 82 G N 1.392 110.225 108.800 0.055 0.000 2.179 82 G HA2 -0.217 3.715 3.960 -0.048 0.000 0.260 82 G HA3 -0.217 3.715 3.960 -0.048 0.000 0.260 82 G C 0.246 175.194 174.900 0.079 0.000 0.977 82 G CA -0.002 45.132 45.100 0.057 0.000 0.641 82 G HN 0.471 nan 8.290 nan 0.000 0.533 83 K N 0.870 121.335 120.400 0.109 0.000 2.106 83 K HA 0.738 5.030 4.320 -0.048 0.000 0.246 83 K C 0.735 177.430 176.600 0.158 0.000 0.987 83 K CA 0.342 56.727 56.287 0.162 0.000 0.904 83 K CB 1.301 33.971 32.500 0.284 0.000 1.071 83 K HN 0.542 nan 8.250 nan 0.000 0.453 84 T N -3.412 111.262 114.554 0.199 0.000 2.910 84 T HA 0.377 4.698 4.350 -0.048 0.000 0.287 84 T C 1.705 176.503 174.700 0.162 0.000 1.050 84 T CA -0.872 61.331 62.100 0.172 0.000 1.011 84 T CB 0.532 69.554 68.868 0.257 0.000 1.195 84 T HN 0.540 nan 8.240 nan 0.000 0.540 85 I N -1.566 118.994 120.570 -0.017 0.000 2.335 85 I HA -0.008 4.133 4.170 -0.048 0.000 0.251 85 I C 1.929 177.947 176.117 -0.165 0.000 1.129 85 I CA 1.369 62.568 61.300 -0.168 0.000 1.402 85 I CB -0.861 36.925 38.000 -0.356 0.000 1.069 85 I HN 0.498 nan 8.210 nan 0.000 0.424 86 F N 2.010 122.032 119.950 0.120 0.000 2.293 86 F HA -0.140 4.359 4.527 -0.048 0.000 0.300 86 F C 2.174 178.029 175.800 0.092 0.000 1.086 86 F CA 1.316 59.371 58.000 0.091 0.000 1.375 86 F CB -0.578 38.459 39.000 0.062 0.000 1.045 86 F HN 0.121 nan 8.300 nan 0.000 0.516 87 D N -1.022 119.530 120.400 0.253 0.000 2.264 87 D HA -0.174 4.437 4.640 -0.048 0.000 0.208 87 D C 1.205 177.474 176.300 -0.052 0.000 0.966 87 D CA 1.280 55.339 54.000 0.099 0.000 0.864 87 D CB -0.236 40.608 40.800 0.073 0.000 0.933 87 D HN 0.357 nan 8.370 nan 0.000 0.499 88 Y N 0.007 120.304 120.300 -0.005 0.000 2.485 88 Y HA 0.295 4.816 4.550 -0.048 0.000 0.260 88 Y C 0.744 176.623 175.900 -0.034 0.000 1.173 88 Y CA -0.043 58.042 58.100 -0.025 0.000 1.252 88 Y CB 0.376 38.809 38.460 -0.046 0.000 1.123 88 Y HN -0.208 nan 8.280 nan 0.000 0.524 89 L N 0.139 121.413 121.223 0.084 0.000 2.319 89 L HA 0.511 4.823 4.340 -0.048 0.000 0.267 89 L C -2.322 174.571 176.870 0.038 0.000 1.011 89 L CA -2.474 52.391 54.840 0.042 0.000 0.818 89 L CB 1.514 43.583 42.059 0.017 0.000 1.316 89 L HN -0.192 nan 8.230 nan 0.000 0.432 90 P HA -0.054 nan 4.420 nan 0.000 0.264 90 P C 0.157 177.474 177.300 0.029 0.000 1.179 90 P CA 0.157 63.258 63.100 0.001 0.000 0.763 90 P CB 0.687 32.367 31.700 -0.033 0.000 0.806 91 A N 4.215 127.051 122.820 0.026 0.000 1.948 91 A HA -0.263 4.028 4.320 -0.048 0.000 0.220 91 A C 1.882 179.499 177.584 0.054 0.000 1.177 91 A CA 1.663 53.726 52.037 0.043 0.000 0.636 91 A CB -0.894 18.121 19.000 0.025 0.000 0.815 91 A HN 0.555 nan 8.150 nan 0.000 0.449 92 K N -0.497 119.920 120.400 0.027 0.000 2.152 92 K HA -0.049 4.242 4.320 -0.048 0.000 0.206 92 K C 1.492 178.150 176.600 0.096 0.000 1.048 92 K CA 1.218 57.532 56.287 0.044 0.000 0.933 92 K CB -0.349 32.129 32.500 -0.037 0.000 0.721 92 K HN 0.515 nan 8.250 nan 0.000 0.447 93 L N 0.521 121.775 121.223 0.052 0.000 2.551 93 L HA -0.068 4.243 4.340 -0.048 0.000 0.228 93 L C 1.666 178.700 176.870 0.274 0.000 1.153 93 L CA 0.480 55.410 54.840 0.150 0.000 0.851 93 L CB -0.054 42.069 42.059 0.107 0.000 0.959 93 L HN 0.054 nan 8.230 nan 0.000 0.451 94 S N -1.067 114.733 115.700 0.167 0.000 2.528 94 S HA 0.016 4.457 4.470 -0.048 0.000 0.219 94 S C 0.583 175.160 174.600 -0.039 0.000 0.985 94 S CA 0.031 58.215 58.200 -0.026 0.000 0.914 94 S CB -0.092 63.104 63.200 -0.007 0.000 0.776 94 S HN 0.425 nan 8.310 nan 0.000 0.526 95 E N 2.260 122.508 120.200 0.080 0.000 2.392 95 E HA 0.022 4.343 4.350 -0.048 0.000 0.264 95 E C -1.634 174.948 176.600 -0.030 0.000 1.024 95 E CA -1.620 54.805 56.400 0.043 0.000 0.903 95 E CB 0.379 30.151 29.700 0.119 0.000 0.963 95 E HN 0.066 nan 8.360 nan 0.000 0.432 96 P HA -0.243 nan 4.420 nan 0.000 0.218 96 P C 1.160 178.360 177.300 -0.167 0.000 1.148 96 P CA 1.389 64.417 63.100 -0.121 0.000 0.822 96 P CB 0.187 31.824 31.700 -0.104 0.000 0.784 97 K N -0.838 119.390 120.400 -0.288 0.000 2.152 97 K HA -0.189 4.102 4.320 -0.048 0.000 0.206 97 K C 1.786 178.095 176.600 -0.485 0.000 1.048 97 K CA 1.523 57.540 56.287 -0.451 0.000 0.933 97 K CB -0.285 31.785 32.500 -0.716 0.000 0.721 97 K HN 0.111 nan 8.250 nan 0.000 0.447 98 Y N 0.034 120.327 120.300 -0.011 0.000 2.396 98 Y HA 0.107 4.628 4.550 -0.048 0.000 0.292 98 Y C 2.197 178.117 175.900 0.035 0.000 1.128 98 Y CA 0.489 58.596 58.100 0.011 0.000 1.194 98 Y CB -0.286 38.183 38.460 0.015 0.000 1.124 98 Y HN -0.077 nan 8.280 nan 0.000 0.543 99 K N -0.110 120.342 120.400 0.087 0.000 2.103 99 K HA -0.173 4.118 4.320 -0.048 0.000 0.207 99 K C 2.016 178.614 176.600 -0.003 0.000 1.048 99 K CA 1.743 57.989 56.287 -0.068 0.000 0.930 99 K CB -0.251 32.013 32.500 -0.394 0.000 0.716 99 K HN 0.178 nan 8.250 nan 0.000 0.444 100 T N 0.811 115.352 114.554 -0.022 0.000 2.915 100 T HA -0.077 4.244 4.350 -0.048 0.000 0.269 100 T C 1.404 176.136 174.700 0.052 0.000 1.071 100 T CA 1.109 63.208 62.100 -0.002 0.000 1.132 100 T CB 0.011 68.861 68.868 -0.031 0.000 0.878 100 T HN 0.376 nan 8.240 nan 0.000 0.479 101 Q N -0.409 119.440 119.800 0.083 0.000 2.432 101 Q HA 0.226 4.537 4.340 -0.048 0.000 0.205 101 Q C 1.699 177.788 176.000 0.148 0.000 0.945 101 Q CA 0.585 56.453 55.803 0.107 0.000 0.924 101 Q CB 0.263 29.071 28.738 0.118 0.000 1.016 101 Q HN 0.459 nan 8.270 nan 0.000 0.503 102 L N -0.694 120.658 121.223 0.214 0.000 2.653 102 L HA 0.191 4.503 4.340 -0.048 0.000 0.230 102 L C 0.841 177.896 176.870 0.309 0.000 1.055 102 L CA -0.136 54.860 54.840 0.260 0.000 0.880 102 L CB 0.452 42.717 42.059 0.344 0.000 1.195 102 L HN 0.097 nan 8.230 nan 0.000 0.492 103 E N 1.192 121.624 120.200 0.387 0.000 2.413 103 E HA -0.111 4.210 4.350 -0.048 0.000 0.263 103 E C -0.168 176.554 176.600 0.204 0.000 1.015 103 E CA 0.309 56.942 56.400 0.388 0.000 0.916 103 E CB 0.371 30.213 29.700 0.236 0.000 0.947 103 E HN 0.174 nan 8.360 nan 0.000 0.440 104 D N 1.837 122.345 120.400 0.180 0.000 2.978 104 D HA -0.245 4.367 4.640 -0.048 0.000 0.205 104 D C 0.555 176.930 176.300 0.126 0.000 1.093 104 D CA 1.698 55.770 54.000 0.119 0.000 1.006 104 D CB -0.686 40.152 40.800 0.063 0.000 1.116 104 D HN 0.774 nan 8.370 nan 0.000 0.419 105 R N -0.592 119.989 120.500 0.135 0.000 2.600 105 R HA 0.437 4.748 4.340 -0.048 0.000 0.392 105 R C -0.252 176.128 176.300 0.132 0.000 1.032 105 R CA -0.357 55.825 56.100 0.138 0.000 1.139 105 R CB 0.811 31.186 30.300 0.125 0.000 1.400 105 R HN -0.081 nan 8.270 nan 0.000 0.566 106 S N 1.215 116.984 115.700 0.114 0.000 2.521 106 S HA 0.559 5.000 4.470 -0.048 0.000 0.295 106 S C -0.842 173.808 174.600 0.084 0.000 1.098 106 S CA -0.694 57.562 58.200 0.093 0.000 0.999 106 S CB 1.939 65.148 63.200 0.015 0.000 1.034 106 S HN 0.162 nan 8.310 nan 0.000 0.483 107 L N 2.621 123.929 121.223 0.141 0.000 2.346 107 L HA 0.578 4.889 4.340 -0.048 0.000 0.276 107 L C -0.984 175.878 176.870 -0.014 0.000 1.006 107 L CA -0.988 53.888 54.840 0.060 0.000 0.817 107 L CB 1.528 43.648 42.059 0.101 0.000 1.272 107 L HN 0.434 nan 8.230 nan 0.000 0.421 108 L N 4.792 125.942 121.223 -0.120 0.000 2.260 108 L HA 0.571 4.882 4.340 -0.048 0.000 0.289 108 L C -0.330 176.402 176.870 -0.230 0.000 1.057 108 L CA -0.103 54.648 54.840 -0.148 0.000 0.811 108 L CB 1.252 43.195 42.059 -0.192 0.000 1.184 108 L HN 0.400 nan 8.230 nan 0.000 0.429 109 V N 1.701 121.470 119.914 -0.241 0.000 2.962 109 V HA 0.514 4.606 4.120 -0.048 0.000 0.313 109 V C -0.335 175.652 176.094 -0.178 0.000 1.099 109 V CA -0.836 61.242 62.300 -0.370 0.000 0.971 109 V CB 1.583 32.906 31.823 -0.835 0.000 1.028 109 V HN 0.784 nan 8.190 nan 0.000 0.430 110 H N 2.230 121.178 119.070 -0.203 0.000 2.722 110 H HA 0.316 4.843 4.556 -0.048 0.000 0.328 110 H C -0.019 175.179 175.328 -0.218 0.000 1.067 110 H CA -0.114 55.810 56.048 -0.207 0.000 1.447 110 H CB 1.019 30.634 29.762 -0.244 0.000 1.469 110 H HN 0.713 nan 8.280 nan 0.000 0.544 111 K N 4.343 124.340 120.400 -0.672 0.000 2.416 111 K HA 0.068 4.360 4.320 -0.048 0.000 0.283 111 K C -0.304 175.997 176.600 -0.500 0.000 1.037 111 K CA 0.163 56.195 56.287 -0.426 0.000 0.995 111 K CB 0.376 32.644 32.500 -0.387 0.000 0.938 111 K HN 0.498 nan 8.250 nan 0.000 0.475 112 H N 1.838 120.894 119.070 -0.023 0.000 2.747 112 H HA 0.222 4.749 4.556 -0.048 0.000 0.371 112 H C -0.481 174.872 175.328 0.040 0.000 1.161 112 H CA -0.843 55.237 56.048 0.054 0.000 1.167 112 H CB 1.620 31.440 29.762 0.097 0.000 1.732 112 H HN 0.337 nan 8.280 nan 0.000 0.544 113 K N 2.491 123.017 120.400 0.210 0.000 2.412 113 K HA 0.186 4.477 4.320 -0.048 0.000 0.284 113 K C -0.043 176.641 176.600 0.140 0.000 1.046 113 K CA -0.069 56.301 56.287 0.138 0.000 0.999 113 K CB 0.502 33.071 32.500 0.115 0.000 0.941 113 K HN 0.223 nan 8.250 nan 0.000 0.474 114 L N 4.524 125.815 121.223 0.114 0.000 2.357 114 L HA 0.372 4.683 4.340 -0.048 0.000 0.273 114 L C 0.405 177.336 176.870 0.102 0.000 1.080 114 L CA -0.819 54.088 54.840 0.110 0.000 0.803 114 L CB 0.809 42.930 42.059 0.105 0.000 1.174 114 L HN 0.449 nan 8.230 nan 0.000 0.443 115 I N 4.428 125.069 120.570 0.117 0.000 2.416 115 I HA 0.141 4.282 4.170 -0.048 0.000 0.288 115 I C -1.646 174.545 176.117 0.123 0.000 1.051 115 I CA -1.457 59.911 61.300 0.114 0.000 1.375 115 I CB 1.097 39.176 38.000 0.130 0.000 1.407 115 I HN 0.381 nan 8.210 nan 0.000 0.516 116 P HA 0.276 nan 4.420 nan 0.000 0.218 116 P C -0.868 176.498 177.300 0.109 0.000 1.793 116 P CA 0.229 63.388 63.100 0.097 0.000 0.941 116 P CB -0.076 31.670 31.700 0.076 0.000 1.919 117 L N 0.365 121.672 121.223 0.139 0.000 2.434 117 L HA 0.406 4.717 4.340 -0.048 0.000 0.260 117 L C 0.226 177.196 176.870 0.167 0.000 0.983 117 L CA -1.016 53.919 54.840 0.158 0.000 0.820 117 L CB 2.609 44.801 42.059 0.222 0.000 1.361 117 L HN -0.140 nan 8.230 nan 0.000 0.410 118 E N 2.357 122.640 120.200 0.139 0.000 2.129 118 E HA 0.161 4.482 4.350 -0.048 0.000 0.283 118 E C -0.593 176.114 176.600 0.178 0.000 1.080 118 E CA -0.258 56.220 56.400 0.130 0.000 0.867 118 E CB 1.678 31.427 29.700 0.082 0.000 1.056 118 E HN 0.189 nan 8.360 nan 0.000 0.404 119 V N 6.181 126.256 119.914 0.268 0.000 2.222 119 V HA 0.156 4.247 4.120 -0.048 0.000 0.253 119 V C 0.575 176.851 176.094 0.304 0.000 1.210 119 V CA -0.171 62.400 62.300 0.452 0.000 1.079 119 V CB -0.791 31.441 31.823 0.681 0.000 1.265 119 V HN 0.494 nan 8.190 nan 0.000 0.494 120 I N 3.564 124.207 120.570 0.121 0.000 2.395 120 I HA 0.340 4.481 4.170 -0.048 0.000 0.289 120 I C -0.146 175.933 176.117 -0.063 0.000 1.023 120 I CA -0.204 61.062 61.300 -0.056 0.000 1.350 120 I CB 1.582 39.513 38.000 -0.115 0.000 1.409 120 I HN 0.180 nan 8.210 nan 0.000 0.507 121 V N 6.930 126.736 119.914 -0.179 0.000 2.540 121 V HA 0.478 4.569 4.120 -0.048 0.000 0.302 121 V C -0.173 175.632 176.094 -0.482 0.000 1.035 121 V CA -0.789 61.343 62.300 -0.281 0.000 0.873 121 V CB 1.820 33.495 31.823 -0.246 0.000 0.992 121 V HN 0.657 nan 8.190 nan 0.000 0.428 122 R N 2.737 122.981 120.500 -0.427 0.000 2.393 122 R HA 0.508 4.819 4.340 -0.048 0.000 0.315 122 R C 1.021 177.196 176.300 -0.209 0.000 0.952 122 R CA -0.345 55.596 56.100 -0.264 0.000 0.842 122 R CB 1.796 32.074 30.300 -0.036 0.000 1.163 122 R HN 0.899 nan 8.270 nan 0.000 0.450 123 G N 1.901 110.622 108.800 -0.132 0.000 2.603 123 G HA2 -0.014 3.918 3.960 -0.048 0.000 0.214 123 G HA3 -0.014 3.918 3.960 -0.048 0.000 0.214 123 G C -0.289 174.653 174.900 0.070 0.000 1.140 123 G CA 0.642 45.823 45.100 0.135 0.000 0.800 123 G HN 0.398 nan 8.290 nan 0.000 0.533 124 Y N -1.398 119.008 120.300 0.177 0.000 2.524 124 Y HA 0.498 5.018 4.550 -0.050 0.000 0.347 124 Y C -0.522 175.358 175.900 -0.033 0.000 1.005 124 Y CA -1.515 56.588 58.100 0.006 0.000 1.025 124 Y CB 1.950 40.467 38.460 0.096 0.000 1.275 124 Y HN -0.091 nan 8.280 nan 0.000 0.460 125 I N 2.438 122.898 120.570 -0.184 0.000 2.312 125 I HA 0.482 4.623 4.170 -0.048 0.000 0.291 125 I C -0.296 175.919 176.117 0.163 0.000 1.031 125 I CA 0.708 61.960 61.300 -0.080 0.000 1.293 125 I CB 0.248 38.013 38.000 -0.392 0.000 1.403 125 I HN 0.772 nan 8.210 nan 0.000 0.484 126 T N 3.596 118.329 114.554 0.298 0.000 2.711 126 T HA 0.629 4.950 4.350 -0.048 0.000 0.302 126 T C 0.112 175.011 174.700 0.331 0.000 1.373 126 T CA 0.413 62.697 62.100 0.306 0.000 1.000 126 T CB 0.764 69.878 68.868 0.410 0.000 1.483 126 T HN 1.075 nan 8.240 nan 0.000 0.499 127 G N 1.624 110.603 108.800 0.298 0.000 2.574 127 G HA2 -0.321 3.610 3.960 -0.048 0.000 0.286 127 G HA3 -0.321 3.610 3.960 -0.048 0.000 0.286 127 G C 1.326 176.378 174.900 0.253 0.000 1.212 127 G CA 1.506 46.749 45.100 0.238 0.000 0.979 127 G HN 1.983 nan 8.290 nan 0.000 0.557 128 S N 0.235 116.051 115.700 0.192 0.000 2.423 128 S HA 0.265 4.707 4.470 -0.048 0.000 0.231 128 S C 2.628 177.349 174.600 0.201 0.000 1.014 128 S CA 1.929 60.225 58.200 0.159 0.000 0.965 128 S CB -0.422 62.839 63.200 0.101 0.000 0.785 128 S HN 2.047 nan 8.310 nan 0.000 0.495 129 A N 1.721 124.707 122.820 0.276 0.000 1.898 129 A HA -0.009 4.283 4.320 -0.048 0.000 0.216 129 A C 1.951 179.765 177.584 0.383 0.000 1.181 129 A CA 1.100 53.339 52.037 0.337 0.000 0.620 129 A CB -1.419 17.813 19.000 0.386 0.000 0.819 129 A HN 0.838 nan 8.150 nan 0.000 0.442 130 W N 0.985 122.401 121.300 0.194 0.000 2.358 130 W HA -0.169 4.481 4.660 -0.018 0.000 0.303 130 W C 2.039 178.681 176.519 0.205 0.000 1.208 130 W CA 1.942 59.401 57.345 0.190 0.000 1.274 130 W CB -0.132 29.410 29.460 0.138 0.000 1.138 130 W HN 0.385 nan 8.180 nan 0.000 0.515 131 K N 0.784 121.244 120.400 0.099 0.000 2.032 131 K HA -0.284 4.008 4.320 -0.048 0.000 0.209 131 K C 2.114 178.660 176.600 -0.090 0.000 1.048 131 K CA 2.030 58.284 56.287 -0.055 0.000 0.927 131 K CB -0.581 31.946 32.500 0.045 0.000 0.712 131 K HN 0.145 nan 8.250 nan 0.000 0.441 132 E N -0.574 119.633 120.200 0.012 0.000 2.106 132 E HA -0.229 4.093 4.350 -0.048 0.000 0.192 132 E C 1.930 178.519 176.600 -0.019 0.000 0.984 132 E CA 0.951 57.351 56.400 0.001 0.000 0.806 132 E CB -0.206 29.527 29.700 0.056 0.000 0.750 132 E HN 0.370 nan 8.360 nan 0.000 0.458 133 Y N 0.954 121.192 120.300 -0.103 0.000 2.114 133 Y HA -0.276 4.252 4.550 -0.036 0.000 0.282 133 Y C 2.113 177.832 175.900 -0.303 0.000 1.165 133 Y CA 1.776 59.784 58.100 -0.153 0.000 1.148 133 Y CB -0.448 37.940 38.460 -0.120 0.000 0.972 133 Y HN -0.089 nan 8.280 nan 0.000 0.504 134 V N 0.401 120.019 119.914 -0.493 0.000 2.407 134 V HA -0.288 3.803 4.120 -0.048 0.000 0.248 134 V C 2.261 178.144 176.094 -0.352 0.000 1.055 134 V CA 2.232 64.208 62.300 -0.541 0.000 1.049 134 V CB -0.513 30.973 31.823 -0.561 0.000 0.662 134 V HN 0.342 nan 8.190 nan 0.000 0.455 135 K N 0.231 120.479 120.400 -0.253 0.000 2.021 135 K HA -0.067 4.224 4.320 -0.048 0.000 0.205 135 K C 1.818 178.315 176.600 -0.172 0.000 1.047 135 K CA 1.901 58.084 56.287 -0.174 0.000 0.943 135 K CB -0.182 32.247 32.500 -0.118 0.000 0.725 135 K HN 0.647 nan 8.250 nan 0.000 0.439 136 T N -3.914 110.537 114.554 -0.172 0.000 3.058 136 T HA 0.263 4.584 4.350 -0.048 0.000 0.278 136 T C 0.930 175.533 174.700 -0.162 0.000 0.974 136 T CA 0.147 62.163 62.100 -0.139 0.000 0.893 136 T CB 1.158 69.978 68.868 -0.079 0.000 1.138 136 T HN 0.317 nan 8.240 nan 0.000 0.529 137 G N 1.906 110.531 108.800 -0.291 0.000 2.160 137 G HA2 -0.194 3.737 3.960 -0.048 0.000 0.251 137 G HA3 -0.194 3.737 3.960 -0.048 0.000 0.251 137 G C 0.139 175.048 174.900 0.014 0.000 1.008 137 G CA 0.499 45.402 45.100 -0.328 0.000 0.724 137 G HN 1.281 nan 8.290 nan 0.000 0.514 138 T N -3.540 111.054 114.554 0.068 0.000 2.901 138 T HA 0.758 5.079 4.350 -0.048 0.000 0.293 138 T C -0.832 173.986 174.700 0.196 0.000 1.084 138 T CA -0.550 61.633 62.100 0.139 0.000 1.008 138 T CB 3.165 72.070 68.868 0.062 0.000 1.170 138 T HN 0.947 nan 8.240 nan 0.000 0.509 139 V N 2.560 122.588 119.914 0.189 0.000 2.509 139 V HA 0.412 4.503 4.120 -0.048 0.000 0.289 139 V C 0.052 176.276 176.094 0.216 0.000 1.026 139 V CA -0.662 61.774 62.300 0.227 0.000 0.872 139 V CB 0.366 32.323 31.823 0.224 0.000 1.017 139 V HN 1.171 nan 8.190 nan 0.000 0.436 140 H N 3.461 122.522 119.070 -0.015 0.000 2.713 140 H HA -0.244 4.285 4.556 -0.044 0.000 0.311 140 H C 1.519 176.821 175.328 -0.044 0.000 1.175 140 H CA 0.800 56.816 56.048 -0.053 0.000 1.143 140 H CB -0.703 28.989 29.762 -0.117 0.000 1.434 140 H HN 1.375 nan 8.280 nan 0.000 0.418 141 G N -0.129 108.713 108.800 0.071 0.000 2.184 141 G HA2 -0.342 3.589 3.960 -0.048 0.000 0.264 141 G HA3 -0.342 3.589 3.960 -0.048 0.000 0.264 141 G C 0.373 175.297 174.900 0.041 0.000 0.975 141 G CA 0.432 45.556 45.100 0.039 0.000 0.642 141 G HN 0.421 nan 8.290 nan 0.000 0.536 142 L N 1.465 122.716 121.223 0.047 0.000 2.295 142 L HA 0.307 4.619 4.340 -0.048 0.000 0.288 142 L C 1.175 178.079 176.870 0.057 0.000 1.079 142 L CA -0.603 54.254 54.840 0.029 0.000 0.830 142 L CB 0.995 43.045 42.059 -0.015 0.000 1.200 142 L HN 0.074 nan 8.230 nan 0.000 0.438 143 K N 3.188 123.621 120.400 0.056 0.000 2.527 143 K HA -0.001 4.290 4.320 -0.048 0.000 0.278 143 K C -0.401 176.271 176.600 0.119 0.000 0.981 143 K CA 0.124 56.459 56.287 0.081 0.000 1.009 143 K CB 0.580 33.115 32.500 0.059 0.000 0.895 143 K HN 0.469 nan 8.250 nan 0.000 0.493 144 Q N 3.253 123.170 119.800 0.195 0.000 2.297 144 Q HA 0.456 4.767 4.340 -0.048 0.000 0.268 144 Q C -2.238 173.914 176.000 0.253 0.000 1.045 144 Q CA -2.223 53.737 55.803 0.261 0.000 0.861 144 Q CB 1.441 30.434 28.738 0.424 0.000 1.344 144 Q HN 0.514 nan 8.270 nan 0.000 0.452 145 P HA -0.018 nan 4.420 nan 0.000 0.271 145 P C -0.654 176.782 177.300 0.227 0.000 1.233 145 P CA -0.112 63.091 63.100 0.171 0.000 0.789 145 P CB 0.722 32.500 31.700 0.131 0.000 0.951 146 Q N -0.216 119.689 119.800 0.174 0.000 2.227 146 Q HA 0.432 4.744 4.340 -0.048 0.000 0.245 146 Q C 0.825 176.938 176.000 0.189 0.000 0.926 146 Q CA 0.163 56.086 55.803 0.199 0.000 0.895 146 Q CB 0.241 29.051 28.738 0.120 0.000 1.230 146 Q HN 0.806 nan 8.270 nan 0.000 0.450 147 G N 2.364 111.308 108.800 0.241 0.000 2.157 147 G HA2 -0.239 3.692 3.960 -0.048 0.000 0.248 147 G HA3 -0.239 3.692 3.960 -0.048 0.000 0.248 147 G C -0.095 174.906 174.900 0.168 0.000 0.979 147 G CA 0.080 45.291 45.100 0.185 0.000 0.650 147 G HN 0.531 nan 8.290 nan 0.000 0.529 148 L N 0.707 122.024 121.223 0.156 0.000 2.490 148 L HA 0.290 4.601 4.340 -0.048 0.000 0.274 148 L C 1.073 178.050 176.870 0.178 0.000 1.201 148 L CA 0.277 55.136 54.840 0.031 0.000 0.869 148 L CB 0.419 42.346 42.059 -0.220 0.000 1.123 148 L HN 0.120 nan 8.230 nan 0.000 0.484 149 K N 2.494 122.919 120.400 0.041 0.000 2.139 149 K HA 0.286 4.577 4.320 -0.048 0.000 0.243 149 K C -0.370 175.957 176.600 -0.454 0.000 0.983 149 K CA -0.923 55.346 56.287 -0.030 0.000 0.890 149 K CB 1.319 33.778 32.500 -0.070 0.000 1.090 149 K HN 0.484 nan 8.250 nan 0.000 0.445 150 E N 0.649 120.282 120.200 -0.945 0.000 2.465 150 E HA -0.092 4.230 4.350 -0.048 0.000 0.260 150 E C -0.561 175.620 176.600 -0.698 0.000 0.980 150 E CA 0.622 56.121 56.400 -1.501 0.000 0.927 150 E CB 0.190 29.066 29.700 -1.374 0.000 0.934 150 E HN 0.672 nan 8.360 nan 0.000 0.459 151 S N 1.010 116.426 115.700 -0.472 0.000 2.857 151 S HA -0.277 4.164 4.470 -0.048 0.000 0.268 151 S C 0.330 175.080 174.600 0.248 0.000 1.297 151 S CA 1.204 59.398 58.200 -0.010 0.000 1.280 151 S CB -1.275 61.760 63.200 -0.275 0.000 1.562 151 S HN 0.818 nan 8.310 nan 0.000 0.661 152 Q N 1.583 121.374 119.800 -0.014 0.000 2.392 152 Q HA 0.228 4.539 4.340 -0.048 0.000 0.262 152 Q C 0.205 176.187 176.000 -0.030 0.000 1.003 152 Q CA 0.047 55.881 55.803 0.052 0.000 0.888 152 Q CB 0.458 29.136 28.738 -0.100 0.000 1.260 152 Q HN 0.488 nan 8.270 nan 0.000 0.435 153 E N 2.379 122.542 120.200 -0.061 0.000 2.376 153 E HA 0.033 4.355 4.350 -0.048 0.000 0.266 153 E C -0.933 175.460 176.600 -0.345 0.000 1.009 153 E CA -0.299 55.792 56.400 -0.514 0.000 0.902 153 E CB 0.466 29.881 29.700 -0.475 0.000 0.972 153 E HN 0.381 nan 8.360 nan 0.000 0.439 154 F N 4.806 124.619 119.950 -0.229 0.000 2.490 154 F HA 0.093 4.588 4.527 -0.052 0.000 0.336 154 F C -1.173 174.564 175.800 -0.105 0.000 1.178 154 F CA -1.757 56.169 58.000 -0.123 0.000 1.301 154 F CB 0.008 38.944 39.000 -0.106 0.000 1.175 154 F HN 0.525 nan 8.300 nan 0.000 0.593 155 P HA -0.132 nan 4.420 nan 0.000 0.216 155 P C -0.387 176.954 177.300 0.069 0.000 1.150 155 P CA 1.694 64.845 63.100 0.084 0.000 0.837 155 P CB 0.265 32.014 31.700 0.082 0.000 0.786 156 E N -2.089 118.159 120.200 0.081 0.000 2.340 156 E HA 0.382 4.704 4.350 -0.048 0.000 0.273 156 E C -2.740 173.881 176.600 0.035 0.000 0.891 156 E CA -2.691 53.741 56.400 0.054 0.000 0.757 156 E CB 1.043 30.761 29.700 0.029 0.000 1.231 156 E HN -0.121 nan 8.360 nan 0.000 0.439 157 P HA 0.192 nan 4.420 nan 0.000 0.269 157 P C -0.374 176.843 177.300 -0.138 0.000 1.209 157 P CA 0.022 63.100 63.100 -0.035 0.000 0.776 157 P CB 0.323 32.073 31.700 0.083 0.000 0.876 158 I N -1.165 119.230 120.570 -0.292 0.000 2.545 158 I HA 0.509 4.650 4.170 -0.048 0.000 0.292 158 I C -0.650 175.351 176.117 -0.194 0.000 1.040 158 I CA -1.344 59.788 61.300 -0.280 0.000 1.068 158 I CB 1.789 39.490 38.000 -0.497 0.000 1.251 158 I HN 0.150 nan 8.210 nan 0.000 0.424 159 F N 5.840 125.655 119.950 -0.226 0.000 2.506 159 F HA 0.431 4.932 4.527 -0.043 0.000 0.371 159 F C 0.337 175.981 175.800 -0.259 0.000 1.078 159 F CA 0.122 58.010 58.000 -0.187 0.000 1.195 159 F CB 0.812 39.749 39.000 -0.105 0.000 1.099 159 F HN 0.695 nan 8.300 nan 0.000 0.548 160 T N 5.972 120.048 114.554 -0.796 0.000 3.133 160 T HA 0.402 4.723 4.350 -0.048 0.000 0.368 160 T C -3.027 171.116 174.700 -0.929 0.000 1.190 160 T CA -1.991 59.438 62.100 -1.119 0.000 1.282 160 T CB 0.831 68.861 68.868 -1.397 0.000 1.042 160 T HN 0.334 nan 8.240 nan 0.000 0.536 161 P HA 0.437 nan 4.420 nan 0.000 0.274 161 P C -0.489 176.826 177.300 0.025 0.000 1.237 161 P CA -0.168 62.707 63.100 -0.375 0.000 0.793 161 P CB 1.065 32.532 31.700 -0.388 0.000 0.977 162 S N -0.372 115.366 115.700 0.063 0.000 2.634 162 S HA 0.539 4.981 4.470 -0.048 0.000 0.296 162 S C 0.034 174.672 174.600 0.063 0.000 1.104 162 S CA -0.514 57.730 58.200 0.072 0.000 0.920 162 S CB 1.221 64.469 63.200 0.080 0.000 1.111 162 S HN 0.643 nan 8.310 nan 0.000 0.493 163 T N -0.190 114.393 114.554 0.049 0.000 2.766 163 T HA 0.362 4.683 4.350 -0.048 0.000 0.295 163 T C -0.456 174.282 174.700 0.063 0.000 1.024 163 T CA -0.474 61.659 62.100 0.055 0.000 1.018 163 T CB -0.061 68.832 68.868 0.041 0.000 1.002 163 T HN 0.453 nan 8.240 nan 0.000 0.532 164 K N 1.573 122.012 120.400 0.065 0.000 2.266 164 K HA 0.565 4.856 4.320 -0.048 0.000 0.274 164 K C 0.457 177.089 176.600 0.052 0.000 1.090 164 K CA -0.632 55.694 56.287 0.064 0.000 0.925 164 K CB 0.990 33.532 32.500 0.071 0.000 1.225 164 K HN 0.777 nan 8.250 nan 0.000 0.458 170 H N 1.504 120.590 119.070 0.027 0.000 2.502 170 H HA 0.448 4.975 4.556 -0.048 0.000 0.338 170 H C -0.497 174.847 175.328 0.025 0.000 1.155 170 H CA -0.637 55.431 56.048 0.034 0.000 1.237 170 H CB 0.678 30.465 29.762 0.041 0.000 1.534 170 H HN 0.133 nan 8.280 nan 0.000 0.523 171 D N 1.454 121.955 120.400 0.168 0.000 2.449 171 D HA 0.028 4.639 4.640 -0.048 0.000 0.236 171 D C 0.131 176.475 176.300 0.073 0.000 1.149 171 D CA 0.514 54.571 54.000 0.095 0.000 0.878 171 D CB 0.858 41.705 40.800 0.079 0.000 1.198 171 D HN 0.455 nan 8.370 nan 0.000 0.446 172 E N 0.847 121.070 120.200 0.037 0.000 2.158 172 E HA 0.214 4.535 4.350 -0.048 0.000 0.271 172 E C -0.491 176.079 176.600 -0.049 0.000 0.911 172 E CA -0.591 55.807 56.400 -0.003 0.000 0.767 172 E CB 1.234 30.934 29.700 -0.000 0.000 1.120 172 E HN 0.292 nan 8.360 nan 0.000 0.405 173 N N 3.399 122.010 118.700 -0.147 0.000 2.483 173 N HA 0.175 4.886 4.740 -0.048 0.000 0.264 173 N C -0.305 175.055 175.510 -0.250 0.000 1.197 173 N CA 0.141 52.980 53.050 -0.352 0.000 0.927 173 N CB 0.519 38.510 38.487 -0.827 0.000 1.065 173 N HN 0.378 nan 8.380 nan 0.000 0.461 174 I N -1.743 118.772 120.570 -0.092 0.000 2.934 174 I HA 0.514 4.655 4.170 -0.048 0.000 0.306 174 I C 0.225 176.372 176.117 0.049 0.000 1.110 174 I CA -1.164 60.121 61.300 -0.024 0.000 1.019 174 I CB 1.894 39.894 38.000 -0.001 0.000 1.227 174 I HN 0.349 nan 8.210 nan 0.000 0.434 175 S N 1.896 117.607 115.700 0.019 0.000 2.600 175 S HA 0.385 4.826 4.470 -0.048 0.000 0.265 175 S C -1.930 172.662 174.600 -0.014 0.000 1.325 175 S CA -0.790 57.419 58.200 0.016 0.000 1.002 175 S CB 0.693 63.903 63.200 0.017 0.000 0.921 175 S HN 0.610 nan 8.310 nan 0.000 0.554 176 P HA -0.060 nan 4.420 nan 0.000 0.216 176 P C 1.531 178.886 177.300 0.091 0.000 1.150 176 P CA 1.866 65.005 63.100 0.066 0.000 0.837 176 P CB -0.247 31.533 31.700 0.132 0.000 0.786 177 A N -0.314 122.538 122.820 0.053 0.000 1.902 177 A HA -0.261 4.030 4.320 -0.048 0.000 0.217 177 A C 2.415 180.024 177.584 0.043 0.000 1.181 177 A CA 1.969 54.033 52.037 0.045 0.000 0.623 177 A CB -1.422 17.596 19.000 0.030 0.000 0.818 177 A HN 0.138 nan 8.150 nan 0.000 0.443 178 Q N -0.090 119.732 119.800 0.035 0.000 2.119 178 Q HA 0.024 4.336 4.340 -0.048 0.000 0.201 178 Q C 1.970 177.999 176.000 0.048 0.000 0.972 178 Q CA 1.960 57.783 55.803 0.033 0.000 0.847 178 Q CB -0.612 28.138 28.738 0.020 0.000 0.903 178 Q HN 0.539 nan 8.270 nan 0.000 0.433 179 A N 0.339 123.199 122.820 0.067 0.000 1.940 179 A HA -0.082 4.210 4.320 -0.048 0.000 0.219 179 A C 2.282 179.926 177.584 0.100 0.000 1.176 179 A CA 1.864 53.964 52.037 0.105 0.000 0.631 179 A CB -1.137 17.970 19.000 0.178 0.000 0.814 179 A HN 0.533 nan 8.150 nan 0.000 0.446 180 A N -0.590 122.284 122.820 0.090 0.000 1.969 180 A HA -0.091 4.200 4.320 -0.048 0.000 0.218 180 A C 1.877 179.487 177.584 0.044 0.000 1.169 180 A CA 1.502 53.576 52.037 0.062 0.000 0.635 180 A CB -0.346 18.685 19.000 0.052 0.000 0.810 180 A HN 0.456 nan 8.150 nan 0.000 0.445 181 E N 0.284 120.509 120.200 0.041 0.000 2.110 181 E HA -0.159 4.163 4.350 -0.048 0.000 0.193 181 E C 1.992 178.612 176.600 0.034 0.000 0.988 181 E CA 1.055 57.474 56.400 0.032 0.000 0.804 181 E CB -0.408 29.309 29.700 0.027 0.000 0.745 181 E HN 0.703 nan 8.360 nan 0.000 0.458 182 L N 0.198 121.447 121.223 0.043 0.000 2.095 182 L HA -0.073 4.238 4.340 -0.048 0.000 0.204 182 L C 2.342 179.238 176.870 0.045 0.000 1.080 182 L CA 1.063 55.930 54.840 0.045 0.000 0.759 182 L CB -0.164 41.928 42.059 0.055 0.000 0.914 182 L HN 0.056 nan 8.230 nan 0.000 0.439 183 V N -3.998 115.945 119.914 0.049 0.000 3.477 183 V HA 0.600 4.692 4.120 -0.048 0.000 0.297 183 V C 0.579 176.688 176.094 0.025 0.000 1.433 183 V CA 0.126 62.451 62.300 0.042 0.000 1.052 183 V CB -0.086 31.769 31.823 0.053 0.000 0.895 183 V HN 0.376 nan 8.190 nan 0.000 0.438 184 G N 0.724 109.538 108.800 0.024 0.000 2.784 184 G HA2 -0.113 3.818 3.960 -0.048 0.000 0.686 184 G HA3 -0.113 3.818 3.960 -0.048 0.000 0.686 184 G C -0.210 174.694 174.900 0.008 0.000 1.156 184 G CA 0.048 45.155 45.100 0.012 0.000 0.757 184 G HN 0.351 nan 8.290 nan 0.000 0.642 185 E N 0.202 120.405 120.200 0.004 0.000 2.072 185 E HA -0.074 4.247 4.350 -0.048 0.000 0.191 185 E C 1.984 178.574 176.600 -0.017 0.000 0.985 185 E CA 1.554 57.954 56.400 0.001 0.000 0.801 185 E CB 0.052 29.753 29.700 0.002 0.000 0.750 185 E HN 0.667 nan 8.360 nan 0.000 0.452 186 D N 0.333 120.719 120.400 -0.023 0.000 2.097 186 D HA -0.168 4.444 4.640 -0.048 0.000 0.197 186 D C 1.925 178.189 176.300 -0.060 0.000 0.984 186 D CA 0.646 54.622 54.000 -0.039 0.000 0.826 186 D CB -0.007 40.772 40.800 -0.034 0.000 0.973 186 D HN 0.065 nan 8.370 nan 0.000 0.460 187 L N 0.591 121.782 121.223 -0.052 0.000 2.046 187 L HA -0.093 4.218 4.340 -0.048 0.000 0.208 187 L C 2.351 179.159 176.870 -0.104 0.000 1.077 187 L CA 2.309 57.104 54.840 -0.075 0.000 0.747 187 L CB -1.066 40.965 42.059 -0.047 0.000 0.896 187 L HN 0.261 nan 8.230 nan 0.000 0.432 188 S N -0.709 114.954 115.700 -0.061 0.000 2.368 188 S HA -0.283 4.158 4.470 -0.048 0.000 0.225 188 S C 2.241 176.744 174.600 -0.161 0.000 1.030 188 S CA 1.270 59.433 58.200 -0.061 0.000 0.999 188 S CB -0.741 62.488 63.200 0.048 0.000 0.844 188 S HN 0.578 nan 8.310 nan 0.000 0.459 189 R N 1.268 121.697 120.500 -0.120 0.000 2.075 189 R HA 0.036 4.348 4.340 -0.048 0.000 0.232 189 R C 2.681 178.850 176.300 -0.219 0.000 1.126 189 R CA 1.132 57.145 56.100 -0.145 0.000 0.963 189 R CB -0.176 30.073 30.300 -0.085 0.000 0.858 189 R HN 0.429 nan 8.270 nan 0.000 0.435 190 R N -0.242 120.135 120.500 -0.204 0.000 2.081 190 R HA -0.094 4.218 4.340 -0.048 0.000 0.235 190 R C 2.305 178.387 176.300 -0.363 0.000 1.131 190 R CA 1.552 57.510 56.100 -0.236 0.000 0.960 190 R CB -0.354 29.829 30.300 -0.195 0.000 0.856 190 R HN 0.089 nan 8.270 nan 0.000 0.436 191 V N 1.052 120.706 119.914 -0.434 0.000 2.287 191 V HA -0.284 3.807 4.120 -0.048 0.000 0.248 191 V C 2.451 178.080 176.094 -0.775 0.000 1.053 191 V CA 2.074 63.995 62.300 -0.631 0.000 1.027 191 V CB -0.757 30.767 31.823 -0.497 0.000 0.646 191 V HN 0.443 nan 8.190 nan 0.000 0.447 192 A N -0.601 121.661 122.820 -0.931 0.000 1.877 192 A HA -0.214 4.077 4.320 -0.048 0.000 0.216 192 A C 2.212 179.532 177.584 -0.440 0.000 1.186 192 A CA 1.755 53.172 52.037 -1.033 0.000 0.620 192 A CB -0.445 18.124 19.000 -0.718 0.000 0.822 192 A HN 0.541 nan 8.150 nan 0.000 0.443 193 E N -0.557 119.450 120.200 -0.322 0.000 2.051 193 E HA -0.174 4.147 4.350 -0.048 0.000 0.192 193 E C 2.035 178.530 176.600 -0.175 0.000 0.991 193 E CA 1.322 57.610 56.400 -0.188 0.000 0.799 193 E CB -0.547 29.057 29.700 -0.160 0.000 0.748 193 E HN 0.519 nan 8.360 nan 0.000 0.449 194 L N 0.959 122.024 121.223 -0.262 0.000 2.056 194 L HA -0.036 4.275 4.340 -0.048 0.000 0.207 194 L C 2.222 178.989 176.870 -0.170 0.000 1.078 194 L CA 2.038 56.730 54.840 -0.246 0.000 0.749 194 L CB -0.790 41.032 42.059 -0.394 0.000 0.901 194 L HN 0.030 nan 8.230 nan 0.000 0.433 195 A N -1.027 121.680 122.820 -0.189 0.000 1.908 195 A HA -0.162 4.129 4.320 -0.048 0.000 0.218 195 A C 2.272 180.000 177.584 0.241 0.000 1.181 195 A CA 2.113 54.222 52.037 0.120 0.000 0.627 195 A CB -1.154 17.995 19.000 0.248 0.000 0.818 195 A HN 0.311 nan 8.150 nan 0.000 0.445 196 V N 0.292 120.278 119.914 0.119 0.000 2.427 196 V HA -0.257 3.834 4.120 -0.048 0.000 0.248 196 V C 2.545 178.753 176.094 0.190 0.000 1.051 196 V CA 2.348 64.753 62.300 0.175 0.000 1.048 196 V CB -0.631 31.241 31.823 0.082 0.000 0.666 196 V HN 0.726 nan 8.190 nan 0.000 0.456 197 K N 0.096 120.546 120.400 0.084 0.000 2.026 197 K HA -0.169 4.123 4.320 -0.048 0.000 0.208 197 K C 2.142 178.794 176.600 0.087 0.000 1.048 197 K CA 1.660 57.983 56.287 0.060 0.000 0.929 197 K CB -0.224 32.272 32.500 -0.007 0.000 0.713 197 K HN 0.399 nan 8.250 nan 0.000 0.439 198 L N 0.004 121.273 121.223 0.076 0.000 2.017 198 L HA -0.200 4.112 4.340 -0.048 0.000 0.208 198 L C 2.630 179.629 176.870 0.215 0.000 1.073 198 L CA 1.548 56.428 54.840 0.067 0.000 0.745 198 L CB -0.783 41.186 42.059 -0.151 0.000 0.894 198 L HN 0.285 nan 8.230 nan 0.000 0.432 199 Y N 0.712 121.175 120.300 0.271 0.000 2.128 199 Y HA -0.299 4.224 4.550 -0.046 0.000 0.284 199 Y C 2.800 178.800 175.900 0.167 0.000 1.154 199 Y CA 1.946 60.207 58.100 0.269 0.000 1.149 199 Y CB -0.291 38.312 38.460 0.238 0.000 0.976 199 Y HN 0.040 nan 8.280 nan 0.000 0.505 200 S N 0.269 116.021 115.700 0.087 0.000 2.368 200 S HA -0.222 4.219 4.470 -0.048 0.000 0.225 200 S C 2.002 176.594 174.600 -0.012 0.000 1.030 200 S CA 1.548 59.740 58.200 -0.013 0.000 0.999 200 S CB -0.386 62.885 63.200 0.118 0.000 0.844 200 S HN 0.494 nan 8.310 nan 0.000 0.459 201 K N 0.448 120.892 120.400 0.074 0.000 2.026 201 K HA -0.124 4.167 4.320 -0.048 0.000 0.208 201 K C 2.147 178.924 176.600 0.296 0.000 1.048 201 K CA 1.663 58.050 56.287 0.168 0.000 0.929 201 K CB -0.329 32.260 32.500 0.148 0.000 0.713 201 K HN 0.376 nan 8.250 nan 0.000 0.439 202 C N 1.121 120.553 119.300 0.221 0.000 2.440 202 C HA -0.020 4.412 4.460 -0.048 0.000 0.278 202 C C 2.603 177.639 174.990 0.076 0.000 1.295 202 C CA 0.723 59.863 59.018 0.203 0.000 1.738 202 C CB -0.606 27.041 27.740 -0.154 0.000 1.987 202 C HN 0.592 nan 8.230 nan 0.000 0.492 203 K N 1.117 121.389 120.400 -0.214 0.000 2.032 203 K HA -0.205 4.086 4.320 -0.048 0.000 0.209 203 K C 1.387 177.971 176.600 -0.027 0.000 1.048 203 K CA 2.106 58.246 56.287 -0.244 0.000 0.927 203 K CB -0.294 31.881 32.500 -0.543 0.000 0.712 203 K HN 0.359 nan 8.250 nan 0.000 0.441 204 D N -0.278 120.145 120.400 0.038 0.000 2.117 204 D HA -0.164 4.447 4.640 -0.048 0.000 0.198 204 D C 1.732 178.102 176.300 0.117 0.000 0.982 204 D CA 0.980 55.029 54.000 0.081 0.000 0.828 204 D CB -0.416 40.447 40.800 0.104 0.000 0.967 204 D HN 0.330 nan 8.370 nan 0.000 0.464 205 Y N 1.625 121.986 120.300 0.101 0.000 2.145 205 Y HA -0.189 4.332 4.550 -0.048 0.000 0.286 205 Y C 2.226 178.137 175.900 0.018 0.000 1.145 205 Y CA 1.980 60.139 58.100 0.098 0.000 1.148 205 Y CB -0.419 38.123 38.460 0.137 0.000 0.981 205 Y HN -0.056 nan 8.280 nan 0.000 0.507 206 A N 0.531 123.325 122.820 -0.043 0.000 1.933 206 A HA -0.213 4.078 4.320 -0.048 0.000 0.218 206 A C 2.281 179.740 177.584 -0.208 0.000 1.175 206 A CA 1.894 53.828 52.037 -0.172 0.000 0.628 206 A CB -0.826 18.199 19.000 0.041 0.000 0.814 206 A HN 0.579 nan 8.150 nan 0.000 0.444 207 K N -0.206 120.125 120.400 -0.115 0.000 2.097 207 K HA -0.198 4.093 4.320 -0.048 0.000 0.206 207 K C 2.013 178.538 176.600 -0.126 0.000 1.049 207 K CA 1.658 57.888 56.287 -0.095 0.000 0.933 207 K CB -0.131 32.349 32.500 -0.033 0.000 0.717 207 K HN 0.414 nan 8.250 nan 0.000 0.442 208 E N 0.816 120.924 120.200 -0.153 0.000 2.204 208 E HA -0.164 4.157 4.350 -0.048 0.000 0.194 208 E C 1.169 177.644 176.600 -0.209 0.000 0.989 208 E CA 0.970 57.280 56.400 -0.150 0.000 0.824 208 E CB 0.194 29.818 29.700 -0.127 0.000 0.756 208 E HN 0.206 nan 8.360 nan 0.000 0.477 209 K N -0.658 119.549 120.400 -0.323 0.000 2.432 209 K HA 0.011 4.302 4.320 -0.048 0.000 0.196 209 K C 1.279 177.736 176.600 -0.238 0.000 1.038 209 K CA 0.841 56.935 56.287 -0.321 0.000 0.986 209 K CB 0.224 32.449 32.500 -0.458 0.000 0.782 209 K HN 0.304 nan 8.250 nan 0.000 0.485 210 G N 0.874 109.556 108.800 -0.197 0.000 2.163 210 G HA2 -0.152 3.779 3.960 -0.048 0.000 0.213 210 G HA3 -0.152 3.779 3.960 -0.048 0.000 0.213 210 G C -0.099 174.701 174.900 -0.166 0.000 0.991 210 G CA -0.465 44.539 45.100 -0.159 0.000 0.653 210 G HN 0.122 nan 8.290 nan 0.000 0.518 211 I N 1.275 121.737 120.570 -0.179 0.000 2.433 211 I HA 0.491 4.633 4.170 -0.048 0.000 0.292 211 I C 0.437 176.493 176.117 -0.102 0.000 1.001 211 I CA -1.382 59.828 61.300 -0.150 0.000 1.119 211 I CB 1.615 39.484 38.000 -0.218 0.000 1.289 211 I HN -0.010 nan 8.210 nan 0.000 0.438 212 I N 6.400 126.918 120.570 -0.087 0.000 2.312 212 I HA 0.262 4.403 4.170 -0.048 0.000 0.291 212 I C 0.282 176.290 176.117 -0.182 0.000 1.031 212 I CA -0.368 60.816 61.300 -0.194 0.000 1.293 212 I CB 0.804 38.570 38.000 -0.391 0.000 1.403 212 I HN 0.307 nan 8.210 nan 0.000 0.484 213 I N 6.720 127.238 120.570 -0.088 0.000 2.294 213 I HA 0.130 4.272 4.170 -0.048 0.000 0.295 213 I C 1.379 177.397 176.117 -0.165 0.000 1.098 213 I CA 0.007 61.294 61.300 -0.022 0.000 1.277 213 I CB 1.140 39.200 38.000 0.099 0.000 1.434 213 I HN 0.740 nan 8.210 nan 0.000 0.498 214 A N 5.493 127.924 122.820 -0.650 0.000 1.898 214 A HA -0.091 4.201 4.320 -0.048 0.000 0.216 214 A C 0.516 177.967 177.584 -0.223 0.000 1.181 214 A CA 1.569 53.142 52.037 -0.773 0.000 0.620 214 A CB -0.242 17.691 19.000 -1.779 0.000 0.819 214 A HN 0.831 nan 8.150 nan 0.000 0.442 215 D N -5.234 114.987 120.400 -0.299 0.000 2.671 215 D HA 0.555 5.166 4.640 -0.048 0.000 0.273 215 D C -0.650 175.451 176.300 -0.333 0.000 1.264 215 D CA 0.040 53.878 54.000 -0.269 0.000 0.788 215 D CB 0.761 41.435 40.800 -0.210 0.000 1.324 215 D HN 0.002 nan 8.370 nan 0.000 0.424 216 T N -1.129 113.200 114.554 -0.376 0.000 2.830 216 T HA 0.469 4.790 4.350 -0.048 0.000 0.322 216 T C -2.082 172.324 174.700 -0.489 0.000 1.501 216 T CA -0.861 60.953 62.100 -0.476 0.000 1.036 216 T CB 1.391 69.901 68.868 -0.597 0.000 1.379 216 T HN 0.533 nan 8.240 nan 0.000 0.493 217 K N 3.484 123.621 120.400 -0.437 0.000 2.339 217 K HA 0.485 4.776 4.320 -0.048 0.000 0.264 217 K C -1.389 175.028 176.600 -0.305 0.000 0.986 217 K CA -0.426 55.689 56.287 -0.288 0.000 0.866 217 K CB 0.309 32.727 32.500 -0.136 0.000 1.103 217 K HN 0.434 nan 8.250 nan 0.000 0.441 218 F N 1.580 121.493 119.950 -0.062 0.000 2.408 218 F HA 0.406 4.905 4.527 -0.047 0.000 0.325 218 F C 0.742 176.426 175.800 -0.195 0.000 1.082 218 F CA -0.578 57.298 58.000 -0.206 0.000 1.032 218 F CB 1.043 39.863 39.000 -0.301 0.000 1.259 218 F HN 0.378 nan 8.300 nan 0.000 0.503 219 E N 0.925 121.044 120.200 -0.135 0.000 2.222 219 E HA 0.484 4.805 4.350 -0.048 0.000 0.267 219 E C -1.650 174.680 176.600 -0.450 0.000 0.884 219 E CA -0.631 55.689 56.400 -0.133 0.000 0.764 219 E CB 2.182 31.868 29.700 -0.023 0.000 1.169 219 E HN 0.300 nan 8.360 nan 0.000 0.413 220 F N 0.367 120.340 119.950 0.038 0.000 2.546 220 F HA 0.569 5.067 4.527 -0.049 0.000 0.320 220 F C 0.824 176.609 175.800 -0.025 0.000 1.076 220 F CA -0.586 57.399 58.000 -0.026 0.000 0.928 220 F CB 2.082 41.056 39.000 -0.042 0.000 1.189 220 F HN 0.481 nan 8.300 nan 0.000 0.465 221 G N 0.968 109.838 108.800 0.117 0.000 2.601 221 G HA2 0.682 4.613 3.960 -0.048 0.000 0.317 221 G HA3 0.682 4.613 3.960 -0.048 0.000 0.317 221 G C -2.013 172.904 174.900 0.028 0.000 1.246 221 G CA -0.687 44.447 45.100 0.058 0.000 1.012 221 G HN 0.539 nan 8.290 nan 0.000 0.494 222 I N -0.338 120.253 120.570 0.034 0.000 2.534 222 I HA 0.388 4.529 4.170 -0.048 0.000 0.288 222 I C -1.644 174.511 176.117 0.064 0.000 1.077 222 I CA -0.988 60.324 61.300 0.020 0.000 1.051 222 I CB 2.302 40.318 38.000 0.027 0.000 1.234 222 I HN 0.335 nan 8.210 nan 0.000 0.425 223 D N 6.536 126.960 120.400 0.040 0.000 2.428 223 D HA 0.212 4.824 4.640 -0.048 0.000 0.221 223 D C 0.527 176.860 176.300 0.055 0.000 1.123 223 D CA 0.012 54.072 54.000 0.100 0.000 0.869 223 D CB 0.949 41.803 40.800 0.091 0.000 1.032 223 D HN 0.629 nan 8.370 nan 0.000 0.506 224 E N 2.240 122.477 120.200 0.062 0.000 2.418 224 E HA -0.073 4.248 4.350 -0.048 0.000 0.197 224 E C 0.965 177.582 176.600 0.028 0.000 1.026 224 E CA 0.445 56.867 56.400 0.036 0.000 0.862 224 E CB 0.414 30.137 29.700 0.037 0.000 0.799 224 E HN 0.459 nan 8.360 nan 0.000 0.518 225 K N 0.524 120.946 120.400 0.036 0.000 2.525 225 K HA -0.014 4.277 4.320 -0.048 0.000 0.192 225 K C 1.482 178.088 176.600 0.012 0.000 1.029 225 K CA 1.194 57.495 56.287 0.023 0.000 1.029 225 K CB 0.334 32.850 32.500 0.027 0.000 0.814 225 K HN 0.150 nan 8.250 nan 0.000 0.503 226 T N -4.215 110.345 114.554 0.009 0.000 3.131 226 T HA 0.056 4.378 4.350 -0.048 0.000 0.283 226 T C 0.463 175.156 174.700 -0.011 0.000 0.906 226 T CA -0.171 61.927 62.100 -0.004 0.000 0.882 226 T CB 0.107 68.969 68.868 -0.009 0.000 1.208 226 T HN 0.063 nan 8.240 nan 0.000 0.561 227 N N 1.141 119.837 118.700 -0.006 0.000 2.925 227 N HA -0.160 4.552 4.740 -0.048 0.000 0.244 227 N C -0.615 174.876 175.510 -0.031 0.000 1.000 227 N CA 0.899 53.940 53.050 -0.016 0.000 0.895 227 N CB -1.485 36.989 38.487 -0.022 0.000 1.119 227 N HN 0.807 nan 8.380 nan 0.000 0.569 228 E N 0.438 120.621 120.200 -0.029 0.000 2.338 228 E HA 0.254 4.576 4.350 -0.048 0.000 0.272 228 E C 0.406 176.969 176.600 -0.061 0.000 1.029 228 E CA -0.321 56.051 56.400 -0.048 0.000 0.872 228 E CB 0.797 30.471 29.700 -0.043 0.000 1.015 228 E HN 0.265 nan 8.360 nan 0.000 0.417 229 I N 4.218 124.739 120.570 -0.081 0.000 2.472 229 I HA 0.138 4.279 4.170 -0.048 0.000 0.290 229 I C -0.099 176.002 176.117 -0.027 0.000 1.016 229 I CA -0.368 60.888 61.300 -0.074 0.000 1.348 229 I CB 0.628 38.519 38.000 -0.183 0.000 1.417 229 I HN 0.268 nan 8.210 nan 0.000 0.521 230 I N 6.483 127.052 120.570 -0.000 0.000 2.465 230 I HA 0.267 4.408 4.170 -0.048 0.000 0.291 230 I C -0.356 175.787 176.117 0.043 0.000 1.014 230 I CA -0.850 60.401 61.300 -0.082 0.000 1.093 230 I CB 1.571 39.311 38.000 -0.434 0.000 1.267 230 I HN 0.331 nan 8.210 nan 0.000 0.431 231 L N 8.171 129.400 121.223 0.011 0.000 2.313 231 L HA 0.444 4.755 4.340 -0.048 0.000 0.282 231 L C 0.120 176.883 176.870 -0.178 0.000 1.092 231 L CA 0.279 55.039 54.840 -0.133 0.000 0.831 231 L CB 0.736 42.794 42.059 -0.001 0.000 1.159 231 L HN 0.505 nan 8.230 nan 0.000 0.442 232 V N 1.787 121.485 119.914 -0.360 0.000 3.184 232 V HA 0.758 4.849 4.120 -0.048 0.000 0.308 232 V C 0.257 176.057 176.094 -0.489 0.000 1.243 232 V CA 0.012 61.866 62.300 -0.744 0.000 1.058 232 V CB 1.035 32.612 31.823 -0.410 0.000 1.183 232 V HN 0.910 nan 8.190 nan 0.000 0.471 233 D N 0.097 120.227 120.400 -0.449 0.000 3.396 233 D HA -0.219 4.392 4.640 -0.048 0.000 0.196 233 D C 0.003 176.521 176.300 0.363 0.000 1.347 233 D CA 1.986 56.076 54.000 0.150 0.000 1.106 233 D CB -0.760 40.134 40.800 0.157 0.000 0.619 233 D HN 1.263 nan 8.370 nan 0.000 0.728 234 E N -0.520 119.865 120.200 0.308 0.000 2.222 234 E HA 0.607 4.928 4.350 -0.048 0.000 0.267 234 E C -0.993 175.638 176.600 0.052 0.000 0.963 234 E CA -1.045 55.503 56.400 0.247 0.000 0.837 234 E CB 2.048 31.904 29.700 0.260 0.000 1.183 234 E HN 0.249 nan 8.360 nan 0.000 0.403 235 V N 3.024 122.920 119.914 -0.030 0.000 2.525 235 V HA 0.193 4.284 4.120 -0.048 0.000 0.299 235 V C 0.103 176.176 176.094 -0.035 0.000 1.034 235 V CA -0.929 61.313 62.300 -0.097 0.000 0.863 235 V CB 1.057 32.664 31.823 -0.361 0.000 0.999 235 V HN 0.827 nan 8.190 nan 0.000 0.423 236 L N 3.339 124.463 121.223 -0.164 0.000 3.762 236 L HA -0.179 4.132 4.340 -0.048 0.000 0.460 236 L C 0.760 177.802 176.870 0.287 0.000 1.255 236 L CA 1.005 55.721 54.840 -0.208 0.000 0.783 236 L CB -1.210 40.226 42.059 -1.038 0.000 1.600 236 L HN 1.000 nan 8.230 nan 0.000 0.862 237 T N -4.230 110.445 114.554 0.202 0.000 2.923 237 T HA 0.619 4.940 4.350 -0.048 0.000 0.281 237 T C -1.874 172.905 174.700 0.133 0.000 0.995 237 T CA -1.609 60.664 62.100 0.288 0.000 0.985 237 T CB 1.972 70.977 68.868 0.227 0.000 1.114 237 T HN -0.093 nan 8.240 nan 0.000 0.548 238 P HA 0.179 nan 4.420 nan 0.000 0.241 238 P C 0.422 177.496 177.300 -0.376 0.000 1.191 238 P CA 0.344 63.219 63.100 -0.374 0.000 0.771 238 P CB 0.087 31.227 31.700 -0.934 0.000 0.929 239 D N -0.786 119.572 120.400 -0.070 0.000 2.162 239 D HA -0.074 4.537 4.640 -0.048 0.000 0.203 239 D C 1.865 178.125 176.300 -0.066 0.000 0.967 239 D CA 1.396 55.422 54.000 0.043 0.000 0.840 239 D CB -0.371 40.513 40.800 0.140 0.000 0.972 239 D HN 0.166 nan 8.370 nan 0.000 0.482 240 S N -1.308 114.328 115.700 -0.107 0.000 2.575 240 S HA 0.222 4.663 4.470 -0.048 0.000 0.215 240 S C 0.616 175.034 174.600 -0.304 0.000 0.966 240 S CA -0.327 57.778 58.200 -0.159 0.000 0.911 240 S CB 0.408 63.536 63.200 -0.120 0.000 0.780 240 S HN -0.082 nan 8.310 nan 0.000 0.514 241 S N 0.213 115.646 115.700 -0.445 0.000 2.638 241 S HA 0.587 5.028 4.470 -0.048 0.000 0.274 241 S C -1.074 173.066 174.600 -0.767 0.000 1.157 241 S CA -1.073 56.708 58.200 -0.698 0.000 0.826 241 S CB 1.595 64.111 63.200 -1.140 0.000 1.139 241 S HN 0.316 nan 8.310 nan 0.000 0.474 242 R N 0.467 120.510 120.500 -0.760 0.000 2.387 242 R HA 0.564 4.875 4.340 -0.048 0.000 0.314 242 R C -1.563 174.268 176.300 -0.781 0.000 0.958 242 R CA -0.233 55.481 56.100 -0.644 0.000 0.846 242 R CB 1.025 31.042 30.300 -0.472 0.000 1.147 242 R HN 0.522 nan 8.270 nan 0.000 0.447 243 F N 2.560 122.375 119.950 -0.226 0.000 2.449 243 F HA 0.447 4.946 4.527 -0.046 0.000 0.342 243 F C -0.362 175.540 175.800 0.170 0.000 1.127 243 F CA -0.923 56.997 58.000 -0.135 0.000 0.975 243 F CB 1.449 40.436 39.000 -0.021 0.000 1.146 243 F HN 0.224 nan 8.300 nan 0.000 0.444 244 W N 1.517 122.933 121.300 0.194 0.000 2.689 244 W HA 0.287 4.916 4.660 -0.051 0.000 0.340 244 W C -0.374 176.155 176.519 0.016 0.000 1.060 244 W CA -1.914 55.526 57.345 0.159 0.000 1.218 244 W CB 1.129 30.608 29.460 0.030 0.000 1.410 244 W HN 0.361 nan 8.180 nan 0.000 0.528 245 N N 0.290 119.154 118.700 0.273 0.000 2.442 245 N HA 0.241 4.952 4.740 -0.048 0.000 0.265 245 N C 1.341 176.899 175.510 0.079 0.000 1.138 245 N CA 0.635 53.691 53.050 0.010 0.000 0.956 245 N CB 1.060 39.541 38.487 -0.010 0.000 1.067 245 N HN 0.577 nan 8.380 nan 0.000 0.474 246 G N 2.658 111.459 108.800 0.001 0.000 2.422 246 G HA2 -0.254 3.677 3.960 -0.048 0.000 0.218 246 G HA3 -0.254 3.677 3.960 -0.048 0.000 0.218 246 G C 1.289 176.234 174.900 0.074 0.000 1.146 246 G CA 0.814 45.922 45.100 0.015 0.000 0.769 246 G HN 0.696 nan 8.290 nan 0.000 0.547 247 A N 0.581 123.421 122.820 0.034 0.000 2.015 247 A HA 0.130 4.422 4.320 -0.048 0.000 0.219 247 A C 2.478 180.097 177.584 0.057 0.000 1.163 247 A CA 1.974 54.033 52.037 0.038 0.000 0.646 247 A CB -0.190 18.813 19.000 0.005 0.000 0.806 247 A HN 0.305 nan 8.150 nan 0.000 0.448 248 S N -1.679 114.063 115.700 0.070 0.000 2.575 248 S HA 0.130 4.571 4.470 -0.048 0.000 0.215 248 S C 0.341 174.971 174.600 0.051 0.000 0.966 248 S CA -0.499 57.732 58.200 0.052 0.000 0.911 248 S CB -0.365 62.870 63.200 0.059 0.000 0.780 248 S HN 0.565 nan 8.310 nan 0.000 0.514 249 Y N 3.661 123.934 120.300 -0.046 0.000 2.620 249 Y HA 0.271 4.792 4.550 -0.049 0.000 0.330 249 Y C 0.135 175.981 175.900 -0.089 0.000 1.186 249 Y CA -0.031 58.016 58.100 -0.088 0.000 1.467 249 Y CB 0.260 38.709 38.460 -0.019 0.000 1.262 249 Y HN -0.043 nan 8.280 nan 0.000 0.550 250 K N 5.949 125.918 120.400 -0.719 0.000 2.581 250 K HA 0.472 4.763 4.320 -0.048 0.000 0.249 250 K C -1.776 174.372 176.600 -0.753 0.000 0.966 250 K CA -0.732 55.188 56.287 -0.611 0.000 0.811 250 K CB 1.207 33.516 32.500 -0.318 0.000 1.223 250 K HN 0.546 nan 8.250 nan 0.000 0.438 251 V N 2.288 121.787 119.914 -0.693 0.000 2.924 251 V HA 0.339 4.430 4.120 -0.048 0.000 0.305 251 V C 1.389 177.280 176.094 -0.338 0.000 1.073 251 V CA 1.080 63.081 62.300 -0.497 0.000 1.098 251 V CB 1.078 32.731 31.823 -0.283 0.000 1.000 251 V HN 1.117 nan 8.190 nan 0.000 0.484 252 G N 1.836 110.442 108.800 -0.323 0.000 2.157 252 G HA2 -0.149 3.782 3.960 -0.048 0.000 0.239 252 G HA3 -0.149 3.782 3.960 -0.048 0.000 0.239 252 G C -0.068 174.685 174.900 -0.244 0.000 0.982 252 G CA 0.319 45.274 45.100 -0.242 0.000 0.650 252 G HN 1.078 nan 8.290 nan 0.000 0.527 253 E N -0.902 119.104 120.200 -0.324 0.000 2.449 253 E HA 0.648 4.969 4.350 -0.048 0.000 0.278 253 E C -0.036 176.352 176.600 -0.353 0.000 1.059 253 E CA -0.383 55.854 56.400 -0.273 0.000 0.854 253 E CB 0.452 30.024 29.700 -0.212 0.000 1.465 253 E HN 0.737 nan 8.360 nan 0.000 0.462 254 S N 0.418 115.954 115.700 -0.273 0.000 2.617 254 S HA 0.323 4.764 4.470 -0.048 0.000 0.269 254 S C -0.044 174.331 174.600 -0.374 0.000 1.292 254 S CA -0.811 57.209 58.200 -0.301 0.000 1.010 254 S CB 1.057 64.166 63.200 -0.151 0.000 0.944 254 S HN 0.457 nan 8.310 nan 0.000 0.536 255 Q N 0.926 120.406 119.800 -0.534 0.000 2.248 255 Q HA 0.435 4.746 4.340 -0.048 0.000 0.263 255 Q C -0.909 174.916 176.000 -0.291 0.000 1.007 255 Q CA -0.724 54.722 55.803 -0.595 0.000 0.877 255 Q CB 0.686 28.577 28.738 -1.413 0.000 1.315 255 Q HN 0.679 nan 8.270 nan 0.000 0.454 256 D N 0.693 121.000 120.400 -0.155 0.000 2.443 256 D HA 0.089 4.700 4.640 -0.048 0.000 0.239 256 D C -0.377 175.912 176.300 -0.018 0.000 1.136 256 D CA 0.451 54.408 54.000 -0.072 0.000 0.879 256 D CB 0.602 41.388 40.800 -0.024 0.000 1.195 256 D HN 0.197 nan 8.370 nan 0.000 0.443 257 S N 1.223 116.861 115.700 -0.103 0.000 2.525 257 S HA 0.281 4.722 4.470 -0.048 0.000 0.278 257 S C -0.240 174.118 174.600 -0.403 0.000 1.234 257 S CA -0.549 57.657 58.200 0.009 0.000 1.058 257 S CB 0.468 63.766 63.200 0.163 0.000 0.983 257 S HN 0.311 nan 8.310 nan 0.000 0.495 258 Y N 2.012 122.435 120.300 0.206 0.000 2.557 258 Y HA 0.326 4.847 4.550 -0.048 0.000 0.352 258 Y C -0.058 175.906 175.900 0.107 0.000 0.918 258 Y CA -0.715 57.470 58.100 0.141 0.000 1.232 258 Y CB -0.030 38.508 38.460 0.131 0.000 1.235 258 Y HN 0.775 nan 8.280 nan 0.000 0.596 259 D N -3.228 117.232 120.400 0.100 0.000 2.879 259 D HA 0.104 4.716 4.640 -0.048 0.000 0.346 259 D C 0.233 176.623 176.300 0.150 0.000 1.390 259 D CA -0.969 52.977 54.000 -0.091 0.000 0.838 259 D CB 0.596 41.325 40.800 -0.118 0.000 1.416 259 D HN -0.147 nan 8.370 nan 0.000 0.493 260 K N -1.168 119.304 120.400 0.121 0.000 2.362 260 K HA -0.135 4.156 4.320 -0.048 0.000 0.200 260 K C 1.639 178.335 176.600 0.159 0.000 1.046 260 K CA 1.014 57.452 56.287 0.252 0.000 0.952 260 K CB -0.007 32.594 32.500 0.168 0.000 0.753 260 K HN 0.320 nan 8.250 nan 0.000 0.466 261 Q N 0.030 119.902 119.800 0.121 0.000 2.181 261 Q HA -0.186 4.125 4.340 -0.048 0.000 0.205 261 Q C 1.496 177.596 176.000 0.167 0.000 0.980 261 Q CA 1.530 57.402 55.803 0.115 0.000 0.862 261 Q CB -0.314 28.509 28.738 0.142 0.000 0.905 261 Q HN 0.436 nan 8.270 nan 0.000 0.429 262 F N -0.489 119.509 119.950 0.081 0.000 2.095 262 F HA -0.255 4.244 4.527 -0.047 0.000 0.298 262 F C 1.670 177.552 175.800 0.137 0.000 1.104 262 F CA 1.423 59.472 58.000 0.082 0.000 1.232 262 F CB -0.250 38.775 39.000 0.041 0.000 0.987 262 F HN 0.291 nan 8.300 nan 0.000 0.475 263 L N 1.047 122.267 121.223 -0.006 0.000 2.044 263 L HA -0.084 4.227 4.340 -0.048 0.000 0.205 263 L C 2.451 179.348 176.870 0.044 0.000 1.075 263 L CA 1.601 56.406 54.840 -0.058 0.000 0.747 263 L CB -0.874 41.219 42.059 0.057 0.000 0.903 263 L HN 0.039 nan 8.230 nan 0.000 0.435 264 R N -0.191 120.320 120.500 0.019 0.000 2.096 264 R HA -0.189 4.123 4.340 -0.048 0.000 0.240 264 R C 1.921 178.331 176.300 0.184 0.000 1.139 264 R CA 1.818 57.931 56.100 0.021 0.000 0.952 264 R CB -0.693 29.504 30.300 -0.170 0.000 0.854 264 R HN 0.436 nan 8.270 nan 0.000 0.436 265 D N -0.585 119.871 120.400 0.093 0.000 2.144 265 D HA -0.176 4.435 4.640 -0.048 0.000 0.200 265 D C 1.448 177.757 176.300 0.014 0.000 0.978 265 D CA 0.778 54.819 54.000 0.070 0.000 0.833 265 D CB -0.326 40.507 40.800 0.055 0.000 0.961 265 D HN 0.300 nan 8.370 nan 0.000 0.470 266 W N 1.475 122.635 121.300 -0.234 0.000 2.355 266 W HA -0.111 4.521 4.660 -0.046 0.000 0.309 266 W C 1.946 178.399 176.519 -0.111 0.000 1.206 266 W CA 1.142 58.338 57.345 -0.249 0.000 1.284 266 W CB -0.397 28.789 29.460 -0.456 0.000 1.145 266 W HN -0.090 nan 8.180 nan 0.000 0.502 267 L N -0.286 120.971 121.223 0.056 0.000 2.017 267 L HA -0.261 4.050 4.340 -0.048 0.000 0.208 267 L C 2.491 179.244 176.870 -0.194 0.000 1.073 267 L CA 1.964 56.754 54.840 -0.083 0.000 0.745 267 L CB -1.414 40.772 42.059 0.211 0.000 0.894 267 L HN -0.092 nan 8.230 nan 0.000 0.432 268 T N -0.142 114.369 114.554 -0.073 0.000 2.746 268 T HA -0.186 4.136 4.350 -0.048 0.000 0.267 268 T C 1.974 176.562 174.700 -0.187 0.000 1.039 268 T CA 1.358 63.380 62.100 -0.131 0.000 1.142 268 T CB -0.281 68.556 68.868 -0.052 0.000 0.866 268 T HN 0.451 nan 8.240 nan 0.000 0.444 269 A N 1.953 124.642 122.820 -0.218 0.000 2.019 269 A HA -0.076 4.215 4.320 -0.048 0.000 0.219 269 A C 2.012 179.406 177.584 -0.317 0.000 1.164 269 A CA 1.164 53.061 52.037 -0.233 0.000 0.644 269 A CB -0.332 18.536 19.000 -0.221 0.000 0.805 269 A HN 0.445 nan 8.150 nan 0.000 0.449 270 N N -0.397 118.008 118.700 -0.491 0.000 2.235 270 N HA 0.058 4.770 4.740 -0.048 0.000 0.209 270 N C -0.665 174.645 175.510 -0.334 0.000 1.122 270 N CA 0.119 52.866 53.050 -0.505 0.000 0.845 270 N CB 0.213 38.138 38.487 -0.938 0.000 1.004 270 N HN 0.402 nan 8.380 nan 0.000 0.499 271 K N 0.552 120.797 120.400 -0.258 0.000 3.077 271 K HA -0.159 4.133 4.320 -0.048 0.000 0.264 271 K C 0.281 176.784 176.600 -0.163 0.000 1.008 271 K CA 0.313 56.491 56.287 -0.181 0.000 0.740 271 K CB -1.472 30.945 32.500 -0.137 0.000 1.273 271 K HN 0.286 nan 8.250 nan 0.000 0.477 272 L N 0.152 121.264 121.223 -0.185 0.000 2.966 272 L HA 0.051 4.363 4.340 -0.048 0.000 0.262 272 L C 0.753 177.596 176.870 -0.045 0.000 1.165 272 L CA -0.488 54.289 54.840 -0.106 0.000 0.978 272 L CB 0.064 42.055 42.059 -0.114 0.000 1.337 272 L HN 0.316 nan 8.230 nan 0.000 0.563 273 N N 1.192 119.837 118.700 -0.092 0.000 2.458 273 N HA -0.011 4.700 4.740 -0.048 0.000 0.258 273 N C 1.056 176.519 175.510 -0.079 0.000 1.219 273 N CA 1.102 54.092 53.050 -0.101 0.000 0.902 273 N CB 1.202 39.395 38.487 -0.490 0.000 1.076 273 N HN 0.200 nan 8.380 nan 0.000 0.455 274 G N 0.294 109.115 108.800 0.035 0.000 2.234 274 G HA2 -0.283 3.648 3.960 -0.048 0.000 0.260 274 G HA3 -0.283 3.648 3.960 -0.048 0.000 0.260 274 G C -0.119 174.816 174.900 0.059 0.000 0.987 274 G CA 0.374 45.510 45.100 0.059 0.000 0.625 274 G HN 0.633 nan 8.290 nan 0.000 0.532 275 V N 1.437 121.379 119.914 0.047 0.000 2.530 275 V HA 0.390 4.482 4.120 -0.048 0.000 0.282 275 V C 0.725 176.854 176.094 0.059 0.000 1.048 275 V CA -0.458 61.866 62.300 0.040 0.000 0.997 275 V CB 1.228 33.066 31.823 0.025 0.000 0.987 275 V HN 0.411 nan 8.190 nan 0.000 0.477 276 N N 2.443 121.172 118.700 0.049 0.000 2.483 276 N HA 0.503 5.214 4.740 -0.048 0.000 0.269 276 N C 1.060 176.599 175.510 0.047 0.000 1.209 276 N CA 0.696 53.776 53.050 0.050 0.000 0.969 276 N CB 0.773 39.283 38.487 0.039 0.000 1.173 276 N HN 1.057 nan 8.380 nan 0.000 0.475 277 G N -0.725 108.104 108.800 0.048 0.000 2.198 277 G HA2 -0.247 3.685 3.960 -0.048 0.000 0.260 277 G HA3 -0.247 3.685 3.960 -0.048 0.000 0.260 277 G C -0.249 174.684 174.900 0.055 0.000 1.025 277 G CA -0.004 45.123 45.100 0.044 0.000 0.769 277 G HN 0.406 nan 8.290 nan 0.000 0.507 278 V N 0.174 120.132 119.914 0.073 0.000 2.508 278 V HA 0.321 4.413 4.120 -0.048 0.000 0.281 278 V C 0.890 177.039 176.094 0.091 0.000 1.041 278 V CA 0.206 62.566 62.300 0.100 0.000 1.016 278 V CB 1.508 33.417 31.823 0.143 0.000 0.984 278 V HN 0.426 nan 8.190 nan 0.000 0.478 279 K N 5.932 126.386 120.400 0.089 0.000 2.263 279 K HA 0.414 4.705 4.320 -0.048 0.000 0.282 279 K C -0.091 176.544 176.600 0.058 0.000 1.089 279 K CA -0.211 56.111 56.287 0.058 0.000 0.907 279 K CB 0.422 32.950 32.500 0.047 0.000 1.148 279 K HN 0.631 nan 8.250 nan 0.000 0.470 280 M N 6.389 125.983 119.600 -0.011 0.000 2.238 280 M HA 0.127 4.578 4.480 -0.048 0.000 0.350 280 M C -1.927 174.280 176.300 -0.154 0.000 1.321 280 M CA -1.575 53.630 55.300 -0.160 0.000 1.097 280 M CB 0.402 32.876 32.600 -0.210 0.000 1.713 280 M HN 0.403 nan 8.290 nan 0.000 0.455 281 P HA -0.044 nan 4.420 nan 0.000 0.269 281 P C 0.056 177.271 177.300 -0.142 0.000 1.217 281 P CA -0.033 62.995 63.100 -0.120 0.000 0.783 281 P CB 0.522 32.165 31.700 -0.095 0.000 0.898 282 Q N 1.799 121.551 119.800 -0.080 0.000 2.135 282 Q HA -0.244 4.067 4.340 -0.048 0.000 0.204 282 Q C 1.537 177.486 176.000 -0.085 0.000 0.981 282 Q CA 2.122 57.882 55.803 -0.072 0.000 0.856 282 Q CB -1.075 27.638 28.738 -0.041 0.000 0.902 282 Q HN 0.483 nan 8.270 nan 0.000 0.425 283 D N -1.121 119.229 120.400 -0.083 0.000 2.149 283 D HA -0.153 4.458 4.640 -0.048 0.000 0.198 283 D C 1.436 177.678 176.300 -0.097 0.000 0.990 283 D CA 1.229 55.186 54.000 -0.071 0.000 0.839 283 D CB -0.015 40.758 40.800 -0.044 0.000 0.948 283 D HN 0.293 nan 8.370 nan 0.000 0.460 284 I N 0.144 120.590 120.570 -0.207 0.000 2.286 284 I HA -0.134 4.007 4.170 -0.048 0.000 0.245 284 I C 2.471 178.514 176.117 -0.123 0.000 1.104 284 I CA 0.467 61.620 61.300 -0.245 0.000 1.397 284 I CB -1.102 36.416 38.000 -0.804 0.000 1.072 284 I HN 0.042 nan 8.210 nan 0.000 0.417 285 V N 1.451 121.271 119.914 -0.156 0.000 2.255 285 V HA -0.300 3.791 4.120 -0.048 0.000 0.247 285 V C 2.224 178.256 176.094 -0.104 0.000 1.051 285 V CA 2.125 64.354 62.300 -0.119 0.000 1.018 285 V CB -0.690 31.071 31.823 -0.103 0.000 0.641 285 V HN 0.319 nan 8.190 nan 0.000 0.445 286 D N -0.631 119.714 120.400 -0.092 0.000 2.117 286 D HA -0.144 4.467 4.640 -0.048 0.000 0.198 286 D C 2.309 178.540 176.300 -0.116 0.000 0.982 286 D CA 1.249 55.195 54.000 -0.090 0.000 0.828 286 D CB -0.277 40.481 40.800 -0.069 0.000 0.967 286 D HN 0.333 nan 8.370 nan 0.000 0.464 287 R N 0.163 120.587 120.500 -0.126 0.000 2.115 287 R HA -0.052 4.259 4.340 -0.048 0.000 0.226 287 R C 1.922 178.029 176.300 -0.323 0.000 1.100 287 R CA 1.234 57.178 56.100 -0.260 0.000 0.980 287 R CB -0.051 30.029 30.300 -0.367 0.000 0.875 287 R HN 0.034 nan 8.270 nan 0.000 0.445 288 T N 0.383 114.862 114.554 -0.126 0.000 2.708 288 T HA -0.152 4.170 4.350 -0.048 0.000 0.266 288 T C 1.713 176.333 174.700 -0.132 0.000 1.037 288 T CA 1.428 63.505 62.100 -0.039 0.000 1.146 288 T CB -0.224 68.650 68.868 0.011 0.000 0.865 288 T HN 0.301 nan 8.240 nan 0.000 0.435 289 R N 0.828 121.213 120.500 -0.192 0.000 2.083 289 R HA -0.095 4.217 4.340 -0.048 0.000 0.237 289 R C 2.570 178.775 176.300 -0.159 0.000 1.137 289 R CA 1.566 57.532 56.100 -0.223 0.000 0.951 289 R CB -0.448 29.738 30.300 -0.189 0.000 0.851 289 R HN 0.384 nan 8.270 nan 0.000 0.434 290 A N 0.841 123.581 122.820 -0.133 0.000 1.930 290 A HA -0.145 4.146 4.320 -0.048 0.000 0.217 290 A C 1.967 179.528 177.584 -0.039 0.000 1.175 290 A CA 1.434 53.408 52.037 -0.105 0.000 0.627 290 A CB -0.266 18.674 19.000 -0.101 0.000 0.815 290 A HN 0.321 nan 8.150 nan 0.000 0.443 291 K N -1.411 118.972 120.400 -0.028 0.000 2.057 291 K HA -0.144 4.147 4.320 -0.048 0.000 0.207 291 K C 1.833 178.562 176.600 0.215 0.000 1.049 291 K CA 1.797 58.129 56.287 0.074 0.000 0.931 291 K CB -0.372 32.093 32.500 -0.057 0.000 0.714 291 K HN 0.678 nan 8.250 nan 0.000 0.440 292 Y N 0.767 121.048 120.300 -0.031 0.000 2.181 292 Y HA -0.202 4.319 4.550 -0.048 0.000 0.288 292 Y C 2.193 178.047 175.900 -0.078 0.000 1.146 292 Y CA 0.793 58.886 58.100 -0.012 0.000 1.164 292 Y CB -0.062 38.355 38.460 -0.072 0.000 0.982 292 Y HN -0.004 nan 8.280 nan 0.000 0.515 293 I N -0.294 120.242 120.570 -0.057 0.000 2.315 293 I HA -0.254 3.888 4.170 -0.048 0.000 0.248 293 I C 2.370 178.482 176.117 -0.008 0.000 1.117 293 I CA 1.344 62.513 61.300 -0.217 0.000 1.404 293 I CB -0.193 37.512 38.000 -0.491 0.000 1.071 293 I HN 0.194 nan 8.210 nan 0.000 0.419 294 E N 1.476 121.690 120.200 0.024 0.000 2.077 294 E HA -0.207 4.114 4.350 -0.048 0.000 0.193 294 E C 2.130 178.701 176.600 -0.048 0.000 0.989 294 E CA 1.691 58.102 56.400 0.020 0.000 0.800 294 E CB -0.167 29.589 29.700 0.094 0.000 0.746 294 E HN 0.406 nan 8.360 nan 0.000 0.452 295 A N -0.125 122.689 122.820 -0.010 0.000 1.883 295 A HA -0.215 4.076 4.320 -0.048 0.000 0.217 295 A C 2.278 179.729 177.584 -0.222 0.000 1.186 295 A CA 1.750 53.684 52.037 -0.173 0.000 0.624 295 A CB -1.247 17.687 19.000 -0.110 0.000 0.822 295 A HN 0.568 nan 8.150 nan 0.000 0.444 296 Y N 0.794 120.984 120.300 -0.183 0.000 2.097 296 Y HA -0.250 4.271 4.550 -0.048 0.000 0.282 296 Y C 2.320 178.098 175.900 -0.203 0.000 1.152 296 Y CA 2.430 60.429 58.100 -0.168 0.000 1.136 296 Y CB -0.290 38.132 38.460 -0.063 0.000 0.975 296 Y HN 0.475 nan 8.280 nan 0.000 0.498 297 E N -0.890 119.273 120.200 -0.061 0.000 2.077 297 E HA -0.169 4.153 4.350 -0.048 0.000 0.193 297 E C 2.084 178.511 176.600 -0.288 0.000 0.989 297 E CA 1.773 58.091 56.400 -0.136 0.000 0.800 297 E CB -0.209 29.513 29.700 0.036 0.000 0.746 297 E HN 0.483 nan 8.360 nan 0.000 0.452 298 T N 1.557 115.942 114.554 -0.282 0.000 2.777 298 T HA -0.075 4.246 4.350 -0.048 0.000 0.266 298 T C 2.013 176.470 174.700 -0.404 0.000 1.040 298 T CA 0.704 62.617 62.100 -0.311 0.000 1.141 298 T CB -0.135 68.550 68.868 -0.304 0.000 0.868 298 T HN 0.058 nan 8.240 nan 0.000 0.444 299 L N 1.215 122.142 121.223 -0.493 0.000 2.056 299 L HA -0.079 4.232 4.340 -0.048 0.000 0.207 299 L C 3.009 179.406 176.870 -0.788 0.000 1.078 299 L CA 1.599 56.113 54.840 -0.543 0.000 0.749 299 L CB -0.881 40.865 42.059 -0.523 0.000 0.901 299 L HN 0.435 nan 8.230 nan 0.000 0.433 300 T N -4.085 109.835 114.554 -1.056 0.000 3.054 300 T HA 0.134 4.455 4.350 -0.048 0.000 0.259 300 T C 1.559 175.883 174.700 -0.627 0.000 1.092 300 T CA 0.524 61.815 62.100 -1.348 0.000 1.121 300 T CB 0.250 68.259 68.868 -1.433 0.000 0.912 300 T HN 0.451 nan 8.240 nan 0.000 0.489 301 G N 1.486 110.025 108.800 -0.436 0.000 2.155 301 G HA2 -0.259 3.673 3.960 -0.048 0.000 0.257 301 G HA3 -0.259 3.673 3.960 -0.048 0.000 0.257 301 G C 0.212 175.007 174.900 -0.176 0.000 0.983 301 G CA 0.582 45.540 45.100 -0.237 0.000 0.676 301 G HN 1.374 nan 8.290 nan 0.000 0.528 302 S N -1.230 114.336 115.700 -0.223 0.000 2.621 302 S HA 0.780 5.221 4.470 -0.048 0.000 0.302 302 S C -0.160 174.457 174.600 0.028 0.000 1.093 302 S CA -0.774 57.377 58.200 -0.080 0.000 1.017 302 S CB 2.221 65.387 63.200 -0.057 0.000 1.077 302 S HN 0.346 nan 8.310 nan 0.000 0.517 303 K N 1.150 121.610 120.400 0.099 0.000 2.174 303 K HA 0.126 4.417 4.320 -0.048 0.000 0.275 303 K C 0.523 177.299 176.600 0.293 0.000 1.015 303 K CA -0.707 55.681 56.287 0.170 0.000 0.933 303 K CB 0.765 33.322 32.500 0.096 0.000 1.025 303 K HN 0.845 nan 8.250 nan 0.000 0.463 304 W N 2.688 124.077 121.300 0.148 0.000 2.407 304 W HA -0.063 4.569 4.660 -0.047 0.000 0.305 304 W C -0.273 176.252 176.519 0.010 0.000 1.196 304 W CA 1.128 58.506 57.345 0.055 0.000 1.311 304 W CB 0.442 29.899 29.460 -0.005 0.000 1.135 304 W HN 0.406 nan 8.180 nan 0.000 0.514 305 S N 0.000 115.764 115.700 0.106 0.000 2.498 305 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 305 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 305 S CB 0.000 63.226 63.200 0.044 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517