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 1uw6_1_S DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.233 176.600 -0.612 0.000 1.382 0 E CA 0.000 56.144 56.400 -0.427 0.000 0.976 0 E CB 0.000 29.597 29.700 -0.171 0.000 0.812 1 F N 2.163 122.155 119.950 0.070 0.000 2.563 1 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 1 F C 0.074 175.871 175.800 -0.005 0.000 1.076 1 F CA -0.695 57.311 58.000 0.010 0.000 0.921 1 F CB 1.529 40.504 39.000 -0.042 0.000 1.209 1 F HN 0.513 nan 8.300 nan 0.000 0.462 2 D N 0.126 120.619 120.400 0.154 0.000 2.437 2 D HA 0.375 5.015 4.640 -0.000 0.000 0.259 2 D C 0.935 177.245 176.300 0.016 0.000 1.118 2 D CA -0.716 53.328 54.000 0.072 0.000 1.017 2 D CB 0.744 41.566 40.800 0.036 0.000 1.120 2 D HN 0.449 nan 8.370 nan 0.000 0.541 3 R N -0.311 120.181 120.500 -0.014 0.000 2.103 3 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 3 R C 2.146 178.396 176.300 -0.082 0.000 1.142 3 R CA 1.962 58.022 56.100 -0.067 0.000 0.960 3 R CB -0.661 29.618 30.300 -0.036 0.000 0.858 3 R HN 0.612 nan 8.270 nan 0.000 0.439 4 A N 1.429 124.224 122.820 -0.042 0.000 1.892 4 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 4 A C 1.585 179.156 177.584 -0.021 0.000 1.188 4 A CA 2.118 54.135 52.037 -0.033 0.000 0.631 4 A CB -0.528 18.453 19.000 -0.033 0.000 0.822 4 A HN 0.250 nan 8.150 nan 0.000 0.447 5 D N -0.083 120.308 120.400 -0.016 0.000 2.097 5 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 5 D C 1.905 178.131 176.300 -0.124 0.000 0.984 5 D CA 1.293 55.303 54.000 0.017 0.000 0.826 5 D CB -0.448 40.432 40.800 0.134 0.000 0.973 5 D HN 0.538 nan 8.370 nan 0.000 0.460 6 I N 0.633 121.024 120.570 -0.299 0.000 2.163 6 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 6 I C 2.428 178.307 176.117 -0.396 0.000 1.085 6 I CA 0.933 61.869 61.300 -0.607 0.000 1.347 6 I CB -0.196 37.224 38.000 -0.966 0.000 1.044 6 I HN -0.045 nan 8.210 nan 0.000 0.408 7 L N -1.032 120.053 121.223 -0.231 0.000 2.109 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 7 L C 2.606 179.441 176.870 -0.058 0.000 1.086 7 L CA 1.075 55.833 54.840 -0.138 0.000 0.760 7 L CB -0.657 41.350 42.059 -0.086 0.000 0.910 7 L HN 0.229 nan 8.230 nan 0.000 0.437 8 Y N 1.335 121.554 120.300 -0.135 0.000 2.145 8 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 8 Y C 2.456 178.293 175.900 -0.105 0.000 1.145 8 Y CA 1.713 59.755 58.100 -0.096 0.000 1.148 8 Y CB -0.216 38.199 38.460 -0.075 0.000 0.981 8 Y HN 0.215 nan 8.280 nan 0.000 0.507 9 N N 0.594 119.207 118.700 -0.146 0.000 2.120 9 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 9 N C 2.008 177.388 175.510 -0.216 0.000 1.024 9 N CA 1.963 54.876 53.050 -0.229 0.000 0.852 9 N CB -0.542 37.820 38.487 -0.209 0.000 1.003 9 N HN 0.455 nan 8.380 nan 0.000 0.424 10 I N 0.872 121.331 120.570 -0.184 0.000 2.179 10 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 10 I C 2.625 178.674 176.117 -0.114 0.000 1.088 10 I CA 0.952 62.182 61.300 -0.117 0.000 1.357 10 I CB -0.179 37.764 38.000 -0.095 0.000 1.051 10 I HN 0.107 nan 8.210 nan 0.000 0.409 11 R N 0.580 120.995 120.500 -0.141 0.000 2.091 11 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 11 R C 2.271 178.467 176.300 -0.173 0.000 1.136 11 R CA 1.425 57.446 56.100 -0.131 0.000 0.959 11 R CB -0.018 30.216 30.300 -0.110 0.000 0.856 11 R HN 0.342 nan 8.270 nan 0.000 0.437 12 Q N -0.696 118.930 119.800 -0.290 0.000 2.311 12 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 12 Q C 1.446 177.348 176.000 -0.164 0.000 0.954 12 Q CA 1.777 57.408 55.803 -0.287 0.000 0.885 12 Q CB 0.631 29.081 28.738 -0.480 0.000 0.963 12 Q HN 0.543 nan 8.270 nan 0.000 0.471 13 T N -3.185 111.290 114.554 -0.131 0.000 3.043 13 T HA 0.113 4.463 4.350 -0.000 0.000 0.272 13 T C 0.592 175.270 174.700 -0.037 0.000 0.990 13 T CA -0.003 62.053 62.100 -0.074 0.000 0.897 13 T CB 0.051 68.879 68.868 -0.067 0.000 1.111 13 T HN 0.104 nan 8.240 nan 0.000 0.529 14 S N 2.386 118.064 115.700 -0.036 0.000 2.546 14 S HA 0.245 4.715 4.470 -0.000 0.000 0.290 14 S C 0.180 174.789 174.600 0.014 0.000 1.262 14 S CA -0.585 57.617 58.200 0.003 0.000 1.083 14 S CB 0.184 63.381 63.200 -0.004 0.000 0.859 14 S HN 0.223 nan 8.310 nan 0.000 0.495 15 R N 4.027 124.551 120.500 0.041 0.000 3.057 15 R HA 0.301 4.641 4.340 -0.000 0.000 0.291 15 R C -1.879 174.483 176.300 0.104 0.000 1.394 15 R CA -2.552 53.576 56.100 0.047 0.000 1.630 15 R CB 0.312 30.626 30.300 0.023 0.000 1.268 15 R HN 0.581 nan 8.270 nan 0.000 0.621 16 P HA -0.136 nan 4.420 nan 0.000 0.220 16 P C 0.003 177.446 177.300 0.238 0.000 1.144 16 P CA 1.099 64.298 63.100 0.166 0.000 0.800 16 P CB 0.502 32.249 31.700 0.078 0.000 0.772 17 D N -0.883 119.625 120.400 0.179 0.000 2.339 17 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 17 D C 0.294 176.718 176.300 0.207 0.000 1.050 17 D CA 0.271 54.391 54.000 0.200 0.000 0.856 17 D CB 0.301 41.166 40.800 0.108 0.000 0.922 17 D HN 0.076 nan 8.370 nan 0.000 0.518 18 V N 2.243 122.235 119.914 0.130 0.000 2.357 18 V HA 0.228 4.348 4.120 -0.000 0.000 0.284 18 V C 0.459 176.282 176.094 -0.451 0.000 1.018 18 V CA -1.044 61.215 62.300 -0.069 0.000 0.841 18 V CB 2.121 33.907 31.823 -0.062 0.000 0.991 18 V HN 0.036 nan 8.190 nan 0.000 0.437 19 I N 8.193 128.347 120.570 -0.695 0.000 2.668 19 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 19 I C -1.384 174.201 176.117 -0.887 0.000 1.168 19 I CA -1.244 59.205 61.300 -1.419 0.000 1.424 19 I CB 1.473 38.873 38.000 -1.001 0.000 1.377 19 I HN 0.494 nan 8.210 nan 0.000 0.560 20 P HA 0.070 nan 4.420 nan 0.000 0.220 20 P C -0.164 176.956 177.300 -0.300 0.000 1.778 20 P CA -0.204 62.652 63.100 -0.407 0.000 0.912 20 P CB -0.497 31.069 31.700 -0.223 0.000 1.861 21 T N 2.361 116.730 114.554 -0.309 0.000 2.867 21 T HA 0.047 4.396 4.350 -0.000 0.000 0.297 21 T C 0.486 175.116 174.700 -0.118 0.000 0.989 21 T CA 0.259 62.241 62.100 -0.197 0.000 1.159 21 T CB 0.063 68.819 68.868 -0.186 0.000 0.928 21 T HN 0.202 nan 8.240 nan 0.000 0.538 22 Q N 4.247 124.000 119.800 -0.078 0.000 2.274 22 Q HA 0.285 4.625 4.340 -0.000 0.000 0.256 22 Q C 1.141 177.118 176.000 -0.038 0.000 0.927 22 Q CA -0.451 55.323 55.803 -0.048 0.000 0.939 22 Q CB 1.449 30.169 28.738 -0.029 0.000 1.201 22 Q HN 0.716 nan 8.270 nan 0.000 0.426 23 R N 1.991 122.472 120.500 -0.032 0.000 3.338 23 R HA -0.303 4.037 4.340 -0.000 0.000 0.618 23 R C 0.344 176.632 176.300 -0.019 0.000 0.284 23 R CA 2.420 58.506 56.100 -0.023 0.000 0.902 23 R CB -0.356 29.935 30.300 -0.015 0.000 0.624 23 R HN 0.710 nan 8.270 nan 0.000 0.363 24 D N 0.988 121.381 120.400 -0.012 0.000 2.434 24 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 24 D C -0.421 175.877 176.300 -0.003 0.000 1.166 24 D CA 0.239 54.236 54.000 -0.005 0.000 0.830 24 D CB 0.170 40.968 40.800 -0.002 0.000 0.960 24 D HN 0.149 nan 8.370 nan 0.000 0.497 25 R N 1.202 121.695 120.500 -0.011 0.000 2.561 25 R HA 0.344 4.684 4.340 -0.000 0.000 0.297 25 R C -2.555 173.735 176.300 -0.016 0.000 0.969 25 R CA -1.645 54.451 56.100 -0.007 0.000 0.879 25 R CB 2.397 32.693 30.300 -0.005 0.000 1.178 25 R HN -0.028 nan 8.270 nan 0.000 0.445 26 P HA -0.002 nan 4.420 nan 0.000 0.268 26 P C -0.042 177.253 177.300 -0.009 0.000 1.205 26 P CA -0.202 62.896 63.100 -0.004 0.000 0.771 26 P CB 0.655 32.373 31.700 0.031 0.000 0.858 27 V N 2.735 122.624 119.914 -0.042 0.000 2.493 27 V HA 0.109 4.229 4.120 -0.000 0.000 0.292 27 V C 1.154 177.300 176.094 0.087 0.000 1.016 27 V CA 0.127 62.428 62.300 0.002 0.000 1.097 27 V CB -0.333 31.448 31.823 -0.070 0.000 0.947 27 V HN 0.686 nan 8.190 nan 0.000 0.479 28 A N 6.283 129.174 122.820 0.118 0.000 2.347 28 A HA 0.591 4.911 4.320 -0.000 0.000 0.287 28 A C -0.317 177.391 177.584 0.206 0.000 1.199 28 A CA -0.288 51.829 52.037 0.134 0.000 0.851 28 A CB 0.273 19.335 19.000 0.104 0.000 1.118 28 A HN 0.663 nan 8.150 nan 0.000 0.525 29 V N 3.155 123.189 119.914 0.200 0.000 2.417 29 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 29 V C 0.282 176.495 176.094 0.198 0.000 1.024 29 V CA -0.376 62.074 62.300 0.251 0.000 0.861 29 V CB 1.688 33.631 31.823 0.201 0.000 0.985 29 V HN 0.871 nan 8.190 nan 0.000 0.436 30 S N 3.743 119.572 115.700 0.214 0.000 2.489 30 S HA 0.784 5.254 4.470 -0.000 0.000 0.291 30 S C -0.400 174.297 174.600 0.161 0.000 1.151 30 S CA -0.577 57.718 58.200 0.158 0.000 1.082 30 S CB 1.698 64.977 63.200 0.132 0.000 1.019 30 S HN 0.517 nan 8.310 nan 0.000 0.492 31 V N 1.645 121.631 119.914 0.120 0.000 2.841 31 V HA 0.873 4.993 4.120 -0.000 0.000 0.310 31 V C -0.367 175.767 176.094 0.067 0.000 1.090 31 V CA -0.686 61.677 62.300 0.105 0.000 0.930 31 V CB 1.892 33.773 31.823 0.096 0.000 1.014 31 V HN 0.822 nan 8.190 nan 0.000 0.425 32 S N 3.824 119.557 115.700 0.054 0.000 2.543 32 S HA 0.712 5.182 4.470 -0.000 0.000 0.273 32 S C -1.627 172.962 174.600 -0.018 0.000 1.152 32 S CA -0.578 57.634 58.200 0.020 0.000 0.910 32 S CB 1.262 64.493 63.200 0.052 0.000 1.105 32 S HN 0.665 nan 8.310 nan 0.000 0.465 33 L N 4.637 125.774 121.223 -0.143 0.000 2.287 33 L HA 0.593 4.933 4.340 -0.000 0.000 0.287 33 L C -0.252 176.397 176.870 -0.369 0.000 1.022 33 L CA -0.873 53.754 54.840 -0.355 0.000 0.814 33 L CB 1.455 42.997 42.059 -0.862 0.000 1.217 33 L HN 0.497 nan 8.230 nan 0.000 0.420 34 K N 4.377 124.670 120.400 -0.178 0.000 2.281 34 K HA 0.414 4.734 4.320 -0.000 0.000 0.272 34 K C -0.789 175.694 176.600 -0.195 0.000 1.048 34 K CA -0.400 55.833 56.287 -0.090 0.000 0.898 34 K CB 1.165 33.726 32.500 0.101 0.000 1.128 34 K HN 0.219 nan 8.250 nan 0.000 0.460 35 F N 2.941 122.910 119.950 0.032 0.000 2.427 35 F HA 0.111 4.638 4.527 -0.000 0.000 0.352 35 F C 1.702 177.592 175.800 0.150 0.000 1.100 35 F CA -0.386 57.682 58.000 0.114 0.000 1.191 35 F CB 0.559 39.599 39.000 0.066 0.000 1.128 35 F HN 0.342 nan 8.300 nan 0.000 0.533 36 I N 1.023 121.712 120.570 0.197 0.000 3.300 36 I HA 0.126 4.296 4.170 -0.000 0.000 0.279 36 I C 0.393 176.364 176.117 -0.242 0.000 1.172 36 I CA 0.674 61.924 61.300 -0.082 0.000 1.431 36 I CB -0.450 37.396 38.000 -0.257 0.000 1.240 36 I HN 0.471 nan 8.210 nan 0.000 0.453 37 N N 0.217 118.907 118.700 -0.017 0.000 2.598 37 N HA 0.459 5.199 4.740 -0.000 0.000 0.263 37 N C -1.508 174.117 175.510 0.191 0.000 1.254 37 N CA -0.340 52.635 53.050 -0.126 0.000 0.863 37 N CB 3.056 41.476 38.487 -0.111 0.000 1.586 37 N HN -0.145 nan 8.380 nan 0.000 0.491 38 I N 2.951 123.647 120.570 0.209 0.000 2.382 38 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 38 I C 1.109 177.301 176.117 0.124 0.000 1.002 38 I CA -0.320 61.014 61.300 0.056 0.000 1.135 38 I CB 1.681 39.527 38.000 -0.256 0.000 1.288 38 I HN 0.435 nan 8.210 nan 0.000 0.448 39 L N 4.425 125.703 121.223 0.091 0.000 2.408 39 L HA 0.366 4.706 4.340 -0.000 0.000 0.215 39 L C 0.627 177.597 176.870 0.167 0.000 1.081 39 L CA 0.485 55.409 54.840 0.140 0.000 0.840 39 L CB 0.268 42.382 42.059 0.092 0.000 1.002 39 L HN 0.585 nan 8.230 nan 0.000 0.468 40 E N -0.096 120.167 120.200 0.105 0.000 2.354 40 E HA 0.452 4.801 4.350 -0.000 0.000 0.283 40 E C -1.845 174.789 176.600 0.057 0.000 0.938 40 E CA -0.318 56.155 56.400 0.121 0.000 0.777 40 E CB 2.899 32.657 29.700 0.096 0.000 1.222 40 E HN -0.260 nan 8.360 nan 0.000 0.423 41 V N 3.793 123.774 119.914 0.113 0.000 2.709 41 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 41 V C -0.844 175.327 176.094 0.129 0.000 1.062 41 V CA -0.851 61.505 62.300 0.095 0.000 0.901 41 V CB 2.125 33.995 31.823 0.078 0.000 1.003 41 V HN 0.620 nan 8.190 nan 0.000 0.425 42 N N 2.857 121.618 118.700 0.102 0.000 2.540 42 N HA 0.278 5.018 4.740 -0.000 0.000 0.275 42 N C 0.420 175.975 175.510 0.075 0.000 1.053 42 N CA -0.305 52.797 53.050 0.086 0.000 0.876 42 N CB 2.279 40.808 38.487 0.070 0.000 1.284 42 N HN 0.807 nan 8.380 nan 0.000 0.518 43 E N 3.201 123.442 120.200 0.069 0.000 2.285 43 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 43 E C 1.319 177.942 176.600 0.039 0.000 0.997 43 E CA 0.503 56.933 56.400 0.050 0.000 0.845 43 E CB 0.369 30.093 29.700 0.041 0.000 0.782 43 E HN 0.572 nan 8.360 nan 0.000 0.491 44 I N 0.753 121.347 120.570 0.041 0.000 2.233 44 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 44 I C 2.613 178.751 176.117 0.035 0.000 1.093 44 I CA 1.584 62.904 61.300 0.034 0.000 1.380 44 I CB -1.542 36.477 38.000 0.032 0.000 1.067 44 I HN 0.184 nan 8.210 nan 0.000 0.413 45 T N -2.459 112.119 114.554 0.040 0.000 3.100 45 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 45 T C 0.762 175.491 174.700 0.048 0.000 1.118 45 T CA -0.089 62.035 62.100 0.041 0.000 1.058 45 T CB -0.300 68.591 68.868 0.039 0.000 0.953 45 T HN 0.227 nan 8.240 nan 0.000 0.515 46 N N 2.130 120.862 118.700 0.053 0.000 2.727 46 N HA -0.124 4.616 4.740 -0.000 0.000 0.251 46 N C -1.047 174.510 175.510 0.078 0.000 1.040 46 N CA 0.799 53.886 53.050 0.062 0.000 0.712 46 N CB -1.165 37.355 38.487 0.054 0.000 0.912 46 N HN 0.768 nan 8.380 nan 0.000 0.545 47 E N -0.671 119.577 120.200 0.081 0.000 2.293 47 E HA 0.656 5.006 4.350 -0.000 0.000 0.270 47 E C -0.269 176.388 176.600 0.095 0.000 0.879 47 E CA -1.027 55.426 56.400 0.089 0.000 0.756 47 E CB 2.437 32.175 29.700 0.064 0.000 1.208 47 E HN 0.133 nan 8.360 nan 0.000 0.428 48 V N -0.847 119.137 119.914 0.117 0.000 2.789 48 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 48 V C -1.128 175.042 176.094 0.128 0.000 1.073 48 V CA -0.857 61.498 62.300 0.091 0.000 0.921 48 V CB 2.115 33.961 31.823 0.039 0.000 1.009 48 V HN 0.602 nan 8.190 nan 0.000 0.426 49 D N 2.346 122.794 120.400 0.080 0.000 2.308 49 D HA 0.742 5.382 4.640 -0.000 0.000 0.242 49 D C -0.962 175.412 176.300 0.125 0.000 1.059 49 D CA -0.067 53.992 54.000 0.099 0.000 0.830 49 D CB 1.931 42.767 40.800 0.060 0.000 1.161 49 D HN 0.636 nan 8.370 nan 0.000 0.494 50 V N 2.953 123.009 119.914 0.237 0.000 2.971 50 V HA 0.488 4.608 4.120 -0.000 0.000 0.309 50 V C -0.427 175.855 176.094 0.313 0.000 1.130 50 V CA -0.879 61.610 62.300 0.315 0.000 0.964 50 V CB 2.364 34.480 31.823 0.488 0.000 1.029 50 V HN 0.367 nan 8.190 nan 0.000 0.427 51 V N 4.461 124.533 119.914 0.264 0.000 2.487 51 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 51 V C -0.763 175.449 176.094 0.197 0.000 1.028 51 V CA -0.474 61.892 62.300 0.111 0.000 0.860 51 V CB 1.238 33.093 31.823 0.052 0.000 0.991 51 V HN 0.812 nan 8.190 nan 0.000 0.427 52 F N 1.775 121.766 119.950 0.068 0.000 2.631 52 F HA 0.814 5.341 4.527 -0.000 0.000 0.308 52 F C -1.622 174.242 175.800 0.107 0.000 1.097 52 F CA -1.367 56.586 58.000 -0.078 0.000 0.952 52 F CB 1.318 40.113 39.000 -0.342 0.000 1.307 52 F HN 0.318 nan 8.300 nan 0.000 0.450 53 W N 2.494 123.831 121.300 0.061 0.000 2.338 53 W HA 0.431 5.091 4.660 -0.000 0.000 0.307 53 W C -0.279 176.285 176.519 0.074 0.000 1.167 53 W CA -0.969 56.369 57.345 -0.011 0.000 1.208 53 W CB 1.221 30.660 29.460 -0.035 0.000 1.228 53 W HN 0.706 nan 8.180 nan 0.000 0.499 54 Q N 3.057 123.008 119.800 0.251 0.000 2.569 54 Q HA 0.099 4.439 4.340 -0.000 0.000 0.226 54 Q C 0.019 176.071 176.000 0.087 0.000 1.136 54 Q CA -0.248 55.679 55.803 0.208 0.000 0.947 54 Q CB 0.559 29.442 28.738 0.241 0.000 1.218 54 Q HN 0.490 nan 8.270 nan 0.000 0.547 55 Q N 2.693 122.561 119.800 0.113 0.000 2.286 55 Q HA 0.121 4.461 4.340 -0.000 0.000 0.265 55 Q C -1.162 174.909 176.000 0.118 0.000 1.080 55 Q CA 0.447 56.306 55.803 0.093 0.000 0.906 55 Q CB 0.596 29.403 28.738 0.116 0.000 1.227 55 Q HN 0.468 nan 8.270 nan 0.000 0.409 56 T N 3.130 117.775 114.554 0.153 0.000 2.848 56 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 56 T C -0.754 174.152 174.700 0.344 0.000 0.995 56 T CA -0.574 61.698 62.100 0.286 0.000 0.970 56 T CB 1.917 71.013 68.868 0.380 0.000 0.976 56 T HN 0.421 nan 8.240 nan 0.000 0.441 57 T N 3.102 117.886 114.554 0.384 0.000 2.952 57 T HA 0.738 5.088 4.350 -0.000 0.000 0.305 57 T C -1.741 173.223 174.700 0.440 0.000 1.064 57 T CA -0.729 61.503 62.100 0.219 0.000 1.008 57 T CB 0.932 69.869 68.868 0.115 0.000 1.078 57 T HN 0.784 nan 8.240 nan 0.000 0.459 58 W N 1.421 122.789 121.300 0.115 0.000 2.926 58 W HA 0.725 5.385 4.660 -0.000 0.000 0.361 58 W C -1.467 175.118 176.519 0.109 0.000 1.195 58 W CA -0.967 56.456 57.345 0.130 0.000 1.177 58 W CB 0.463 30.050 29.460 0.213 0.000 1.453 58 W HN 0.604 nan 8.180 nan 0.000 0.571 59 S N 1.356 117.207 115.700 0.251 0.000 2.473 59 S HA 0.507 4.977 4.470 -0.000 0.000 0.307 59 S C -1.674 173.064 174.600 0.230 0.000 1.094 59 S CA -0.370 57.888 58.200 0.096 0.000 1.070 59 S CB 1.313 64.553 63.200 0.067 0.000 1.019 59 S HN 0.569 nan 8.310 nan 0.000 0.480 60 D N 2.777 123.258 120.400 0.136 0.000 2.402 60 D HA 0.347 4.987 4.640 -0.000 0.000 0.252 60 D C 0.909 177.250 176.300 0.069 0.000 1.294 60 D CA -0.532 53.563 54.000 0.159 0.000 0.948 60 D CB 0.922 41.898 40.800 0.294 0.000 1.202 60 D HN 0.577 nan 8.370 nan 0.000 0.561 61 R N 1.083 121.604 120.500 0.035 0.000 2.189 61 R HA -0.040 4.300 4.340 -0.000 0.000 0.218 61 R C 1.710 178.023 176.300 0.022 0.000 1.074 61 R CA 1.124 57.231 56.100 0.011 0.000 0.991 61 R CB -0.686 29.613 30.300 -0.003 0.000 0.883 61 R HN 0.501 nan 8.270 nan 0.000 0.457 62 T N -0.725 113.846 114.554 0.029 0.000 2.946 62 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 62 T C 1.895 176.631 174.700 0.060 0.000 1.104 62 T CA 0.853 62.973 62.100 0.033 0.000 1.114 62 T CB -0.222 68.659 68.868 0.021 0.000 0.867 62 T HN 0.170 nan 8.240 nan 0.000 0.513 63 L N 0.383 121.657 121.223 0.085 0.000 2.446 63 L HA 0.396 4.736 4.340 -0.000 0.000 0.219 63 L C 1.870 178.875 176.870 0.225 0.000 1.116 63 L CA -0.162 54.763 54.840 0.141 0.000 0.844 63 L CB -0.693 41.457 42.059 0.151 0.000 0.970 63 L HN 0.296 nan 8.230 nan 0.000 0.457 64 A N 0.811 123.693 122.820 0.104 0.000 2.520 64 A HA 0.165 4.485 4.320 -0.000 0.000 0.235 64 A C -0.695 176.992 177.584 0.171 0.000 1.065 64 A CA 0.170 52.217 52.037 0.016 0.000 0.764 64 A CB -0.261 18.705 19.000 -0.057 0.000 1.002 64 A HN 0.430 nan 8.150 nan 0.000 0.502 65 W N 1.376 122.651 121.300 -0.043 0.000 3.083 65 W HA 0.564 5.224 4.660 -0.000 0.000 0.333 65 W C -0.674 175.880 176.519 0.059 0.000 1.217 65 W CA -1.166 56.152 57.345 -0.045 0.000 1.170 65 W CB 0.925 30.270 29.460 -0.192 0.000 1.437 65 W HN 0.532 nan 8.180 nan 0.000 0.557 66 N N 1.503 120.409 118.700 0.343 0.000 2.416 66 N HA 0.097 4.837 4.740 -0.000 0.000 0.265 66 N C 0.160 175.906 175.510 0.393 0.000 1.195 66 N CA 0.565 53.777 53.050 0.270 0.000 0.943 66 N CB 1.031 39.703 38.487 0.307 0.000 1.115 66 N HN 0.571 nan 8.380 nan 0.000 0.481 67 S N 1.059 116.833 115.700 0.125 0.000 2.562 67 S HA 0.129 4.599 4.470 -0.000 0.000 0.246 67 S C 1.120 175.744 174.600 0.041 0.000 1.056 67 S CA -0.577 57.734 58.200 0.185 0.000 1.042 67 S CB -0.018 63.212 63.200 0.051 0.000 0.822 67 S HN 0.348 nan 8.310 nan 0.000 0.465 68 S N 2.130 117.807 115.700 -0.038 0.000 2.383 68 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 68 S C 0.706 174.979 174.600 -0.544 0.000 1.030 68 S CA 0.942 58.964 58.200 -0.297 0.000 1.002 68 S CB -0.374 62.618 63.200 -0.347 0.000 0.829 68 S HN 0.804 nan 8.310 nan 0.000 0.467 69 H N 0.068 119.173 119.070 0.059 0.000 2.651 69 H HA 0.536 5.092 4.556 -0.000 0.000 0.241 69 H C -0.635 174.736 175.328 0.073 0.000 1.225 69 H CA -0.155 55.916 56.048 0.038 0.000 0.942 69 H CB 0.328 30.084 29.762 -0.011 0.000 1.996 69 H HN 0.117 nan 8.280 nan 0.000 0.600 70 S N 1.009 116.831 115.700 0.203 0.000 2.607 70 S HA 0.395 4.865 4.470 -0.000 0.000 0.273 70 S C -2.675 172.084 174.600 0.264 0.000 1.148 70 S CA -1.200 57.161 58.200 0.269 0.000 0.833 70 S CB 2.554 66.032 63.200 0.463 0.000 1.130 70 S HN 0.019 nan 8.310 nan 0.000 0.470 71 P HA 0.068 nan 4.420 nan 0.000 0.264 71 P C -0.048 177.490 177.300 0.398 0.000 1.183 71 P CA 0.261 63.505 63.100 0.239 0.000 0.763 71 P CB 0.292 32.099 31.700 0.178 0.000 0.807 72 D N 1.842 122.402 120.400 0.266 0.000 2.369 72 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 72 D C -0.074 176.359 176.300 0.222 0.000 1.077 72 D CA 0.424 54.544 54.000 0.201 0.000 0.842 72 D CB 0.436 41.245 40.800 0.013 0.000 0.947 72 D HN 0.405 nan 8.370 nan 0.000 0.509 73 Q N -0.035 119.961 119.800 0.327 0.000 2.340 73 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 73 Q C -1.227 174.920 176.000 0.245 0.000 1.048 73 Q CA -1.017 54.948 55.803 0.271 0.000 0.832 73 Q CB 3.307 32.113 28.738 0.114 0.000 1.373 73 Q HN 0.097 nan 8.270 nan 0.000 0.409 74 V N -1.883 118.158 119.914 0.212 0.000 3.114 74 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 74 V C -0.641 175.481 176.094 0.047 0.000 1.168 74 V CA -0.805 61.540 62.300 0.075 0.000 1.015 74 V CB 2.179 33.983 31.823 -0.032 0.000 1.050 74 V HN 0.669 nan 8.190 nan 0.000 0.433 75 S N 1.384 117.092 115.700 0.013 0.000 2.499 75 S HA 0.778 5.248 4.470 -0.000 0.000 0.279 75 S C -0.382 174.213 174.600 -0.009 0.000 1.219 75 S CA -0.476 57.727 58.200 0.004 0.000 1.062 75 S CB 1.253 64.452 63.200 -0.002 0.000 0.978 75 S HN 0.829 nan 8.310 nan 0.000 0.489 76 V N 5.304 125.213 119.914 -0.008 0.000 2.588 76 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 76 V C -2.495 173.581 176.094 -0.030 0.000 1.042 76 V CA -2.381 59.907 62.300 -0.020 0.000 0.877 76 V CB 1.733 33.550 31.823 -0.011 0.000 0.996 76 V HN 0.588 nan 8.190 nan 0.000 0.425 77 P HA 0.153 nan 4.420 nan 0.000 0.265 77 P C 1.174 178.428 177.300 -0.077 0.000 1.193 77 P CA 0.021 63.092 63.100 -0.048 0.000 0.765 77 P CB 0.453 32.130 31.700 -0.037 0.000 0.823 78 I N 0.910 121.396 120.570 -0.140 0.000 2.567 78 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 78 I C 1.646 177.689 176.117 -0.123 0.000 1.184 78 I CA 1.708 62.886 61.300 -0.203 0.000 1.451 78 I CB -0.850 36.881 38.000 -0.448 0.000 1.089 78 I HN 0.235 nan 8.210 nan 0.000 0.441 79 S N 0.462 116.110 115.700 -0.087 0.000 2.442 79 S HA -0.078 4.392 4.470 -0.000 0.000 0.236 79 S C 1.761 176.342 174.600 -0.031 0.000 1.007 79 S CA 1.255 59.422 58.200 -0.056 0.000 0.965 79 S CB -0.643 62.531 63.200 -0.044 0.000 0.773 79 S HN 0.538 nan 8.310 nan 0.000 0.504 80 S N 0.782 116.467 115.700 -0.026 0.000 2.556 80 S HA 0.463 4.933 4.470 -0.000 0.000 0.216 80 S C 0.105 174.722 174.600 0.028 0.000 0.970 80 S CA -0.299 57.896 58.200 -0.007 0.000 0.912 80 S CB -0.179 63.009 63.200 -0.019 0.000 0.790 80 S HN 0.433 nan 8.310 nan 0.000 0.504 81 L N 0.197 121.446 121.223 0.043 0.000 2.370 81 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 81 L C -0.748 176.223 176.870 0.168 0.000 1.002 81 L CA -0.964 53.955 54.840 0.131 0.000 0.818 81 L CB 1.537 43.682 42.059 0.143 0.000 1.325 81 L HN 0.333 nan 8.230 nan 0.000 0.418 82 W N 3.391 124.733 121.300 0.071 0.000 2.210 82 W HA 0.441 5.101 4.660 -0.000 0.000 0.330 82 W C -1.037 175.484 176.519 0.002 0.000 1.334 82 W CA 0.163 57.518 57.345 0.016 0.000 1.227 82 W CB 0.695 30.153 29.460 -0.003 0.000 1.178 82 W HN 0.098 nan 8.180 nan 0.000 0.560 83 V N 8.368 127.653 119.914 -1.048 0.000 2.709 83 V HA 0.351 4.471 4.120 -0.000 0.000 0.308 83 V C -1.865 173.065 176.094 -1.939 0.000 1.062 83 V CA -2.181 59.365 62.300 -1.257 0.000 0.901 83 V CB 2.001 33.476 31.823 -0.579 0.000 1.003 83 V HN 0.457 nan 8.190 nan 0.000 0.425 84 P HA 0.114 nan 4.420 nan 0.000 0.268 84 P C -0.509 176.471 177.300 -0.534 0.000 1.204 84 P CA -0.089 62.311 63.100 -1.166 0.000 0.768 84 P CB 0.325 31.620 31.700 -0.674 0.000 0.842 85 D N 3.725 123.992 120.400 -0.222 0.000 2.801 85 D HA 0.034 4.674 4.640 -0.000 0.000 0.232 85 D C -0.086 176.243 176.300 0.049 0.000 1.128 85 D CA 0.007 53.977 54.000 -0.051 0.000 1.003 85 D CB -0.665 40.190 40.800 0.091 0.000 1.110 85 D HN 0.263 nan 8.370 nan 0.000 0.477 86 L N 0.493 121.721 121.223 0.009 0.000 2.397 86 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 86 L C 0.586 177.505 176.870 0.082 0.000 1.148 86 L CA -0.451 54.446 54.840 0.094 0.000 0.825 86 L CB 1.002 43.113 42.059 0.086 0.000 1.117 86 L HN 0.300 nan 8.230 nan 0.000 0.456 87 A N 2.411 125.316 122.820 0.142 0.000 2.475 87 A HA 0.810 5.130 4.320 -0.000 0.000 0.301 87 A C -0.716 176.986 177.584 0.197 0.000 1.059 87 A CA -0.579 51.486 52.037 0.048 0.000 0.710 87 A CB 1.649 20.514 19.000 -0.226 0.000 1.288 87 A HN 0.722 nan 8.150 nan 0.000 0.408 88 A N 0.808 123.743 122.820 0.192 0.000 2.302 88 A HA 0.545 4.865 4.320 -0.000 0.000 0.295 88 A C 0.046 177.815 177.584 0.309 0.000 1.235 88 A CA -0.298 51.946 52.037 0.345 0.000 0.876 88 A CB -0.378 18.947 19.000 0.540 0.000 1.133 88 A HN 0.826 nan 8.150 nan 0.000 0.533 89 Y N 2.035 122.461 120.300 0.209 0.000 2.352 89 Y HA -0.155 4.395 4.550 -0.000 0.000 0.292 89 Y C 1.995 178.006 175.900 0.184 0.000 1.136 89 Y CA 2.002 60.232 58.100 0.216 0.000 1.227 89 Y CB 0.019 38.620 38.460 0.235 0.000 0.991 89 Y HN 0.822 nan 8.280 nan 0.000 0.545 90 N N 0.043 118.967 118.700 0.374 0.000 2.251 90 N HA 0.204 4.944 4.740 -0.000 0.000 0.217 90 N C 0.079 175.767 175.510 0.297 0.000 1.124 90 N CA 0.342 53.572 53.050 0.301 0.000 0.843 90 N CB -0.244 38.407 38.487 0.275 0.000 1.024 90 N HN 0.050 nan 8.380 nan 0.000 0.501 91 A N 1.208 124.155 122.820 0.211 0.000 2.425 91 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 91 A C 1.154 178.668 177.584 -0.117 0.000 1.084 91 A CA -0.542 51.422 52.037 -0.122 0.000 0.781 91 A CB -0.070 18.807 19.000 -0.204 0.000 1.019 91 A HN 0.498 nan 8.150 nan 0.000 0.490 92 I N 0.002 120.462 120.570 -0.183 0.000 4.081 92 I HA 0.286 4.456 4.170 -0.000 0.000 0.333 92 I C 0.394 176.431 176.117 -0.135 0.000 1.413 92 I CA 0.228 61.462 61.300 -0.109 0.000 1.110 92 I CB -0.047 37.923 38.000 -0.050 0.000 1.082 92 I HN 0.451 nan 8.210 nan 0.000 0.402 93 S N 1.174 116.754 115.700 -0.200 0.000 2.595 93 S HA 0.502 4.972 4.470 -0.000 0.000 0.281 93 S C -0.468 174.024 174.600 -0.181 0.000 1.117 93 S CA -0.908 57.191 58.200 -0.168 0.000 0.873 93 S CB 1.900 65.006 63.200 -0.156 0.000 1.108 93 S HN 0.337 nan 8.310 nan 0.000 0.477 94 K N 0.284 120.599 120.400 -0.142 0.000 2.355 94 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 94 K C -2.765 173.759 176.600 -0.126 0.000 1.003 94 K CA -1.215 54.991 56.287 -0.135 0.000 0.957 94 K CB -0.775 31.657 32.500 -0.114 0.000 0.939 94 K HN 0.309 nan 8.250 nan 0.000 0.482 95 P HA -0.010 nan 4.420 nan 0.000 0.267 95 P C -0.985 176.261 177.300 -0.090 0.000 1.205 95 P CA 0.171 63.218 63.100 -0.089 0.000 0.765 95 P CB 0.487 32.161 31.700 -0.043 0.000 0.828 96 E N 2.816 122.956 120.200 -0.101 0.000 2.081 96 E HA 0.239 4.589 4.350 -0.000 0.000 0.281 96 E C -0.812 175.734 176.600 -0.090 0.000 0.986 96 E CA -0.716 55.635 56.400 -0.082 0.000 0.796 96 E CB 0.506 30.161 29.700 -0.074 0.000 1.085 96 E HN 0.126 nan 8.360 nan 0.000 0.398 97 V N 7.133 127.008 119.914 -0.066 0.000 2.455 97 V HA 0.025 4.145 4.120 -0.000 0.000 0.273 97 V C 1.162 177.225 176.094 -0.052 0.000 1.045 97 V CA 0.097 62.360 62.300 -0.062 0.000 0.976 97 V CB 0.888 32.699 31.823 -0.020 0.000 0.993 97 V HN 0.803 nan 8.190 nan 0.000 0.475 98 L N 3.842 125.027 121.223 -0.062 0.000 2.529 98 L HA 0.147 4.487 4.340 -0.000 0.000 0.223 98 L C 1.081 177.925 176.870 -0.044 0.000 1.113 98 L CA 0.313 55.127 54.840 -0.043 0.000 0.861 98 L CB -0.126 41.915 42.059 -0.030 0.000 1.012 98 L HN 0.812 nan 8.230 nan 0.000 0.461 99 T N -3.222 111.297 114.554 -0.059 0.000 2.942 99 T HA 0.547 4.897 4.350 -0.000 0.000 0.289 99 T C -2.608 172.072 174.700 -0.033 0.000 1.044 99 T CA -2.104 59.955 62.100 -0.068 0.000 1.023 99 T CB 1.265 70.052 68.868 -0.135 0.000 1.123 99 T HN -0.270 nan 8.240 nan 0.000 0.512 100 P HA 0.136 nan 4.420 nan 0.000 0.264 100 P C -0.397 176.932 177.300 0.048 0.000 1.183 100 P CA -0.056 63.043 63.100 -0.002 0.000 0.763 100 P CB 0.157 31.848 31.700 -0.015 0.000 0.807 101 Q N 2.119 121.956 119.800 0.061 0.000 3.247 101 Q HA 0.239 4.579 4.340 -0.000 0.000 0.326 101 Q C -0.441 175.596 176.000 0.062 0.000 1.402 101 Q CA -0.022 55.854 55.803 0.121 0.000 0.994 101 Q CB -0.316 28.461 28.738 0.064 0.000 1.647 101 Q HN 0.410 nan 8.270 nan 0.000 0.523 102 L N 0.321 121.614 121.223 0.118 0.000 2.346 102 L HA 0.787 5.127 4.340 -0.000 0.000 0.274 102 L C -0.314 176.630 176.870 0.124 0.000 1.007 102 L CA -1.012 53.859 54.840 0.052 0.000 0.818 102 L CB 1.710 43.785 42.059 0.027 0.000 1.284 102 L HN 0.206 nan 8.230 nan 0.000 0.424 103 A N 2.292 125.137 122.820 0.041 0.000 2.320 103 A HA 0.806 5.126 4.320 -0.000 0.000 0.334 103 A C -0.725 176.874 177.584 0.024 0.000 1.147 103 A CA -0.612 51.472 52.037 0.079 0.000 0.820 103 A CB 1.464 20.464 19.000 -0.000 0.000 1.218 103 A HN 0.669 nan 8.150 nan 0.000 0.482 104 R N 0.670 121.174 120.500 0.008 0.000 2.265 104 R HA 0.564 4.904 4.340 -0.000 0.000 0.319 104 R C -1.414 174.868 176.300 -0.030 0.000 1.006 104 R CA -0.053 56.045 56.100 -0.005 0.000 0.880 104 R CB 0.904 31.195 30.300 -0.014 0.000 1.077 104 R HN 0.430 nan 8.270 nan 0.000 0.454 105 V N 5.555 125.486 119.914 0.029 0.000 2.444 105 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 105 V C -0.281 175.883 176.094 0.117 0.000 1.022 105 V CA -0.884 61.448 62.300 0.055 0.000 0.850 105 V CB 1.798 33.706 31.823 0.143 0.000 0.992 105 V HN 0.516 nan 8.190 nan 0.000 0.426 106 V N 3.706 123.601 119.914 -0.032 0.000 2.863 106 V HA 0.240 4.360 4.120 -0.000 0.000 0.307 106 V C 1.550 177.359 176.094 -0.475 0.000 1.061 106 V CA 0.403 62.616 62.300 -0.144 0.000 1.024 106 V CB 1.825 33.560 31.823 -0.148 0.000 1.049 106 V HN 1.047 nan 8.190 nan 0.000 0.471 107 S N 1.061 116.223 115.700 -0.897 0.000 2.474 107 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 107 S C 1.130 175.215 174.600 -0.858 0.000 0.997 107 S CA 1.145 58.291 58.200 -1.756 0.000 0.949 107 S CB -0.481 61.717 63.200 -1.669 0.000 0.766 107 S HN 0.962 nan 8.310 nan 0.000 0.517 108 D N 0.292 120.409 120.400 -0.472 0.000 2.349 108 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 108 D C 1.408 177.596 176.300 -0.188 0.000 1.029 108 D CA 0.607 54.443 54.000 -0.273 0.000 0.879 108 D CB -0.638 40.051 40.800 -0.186 0.000 0.906 108 D HN 0.594 nan 8.370 nan 0.000 0.528 109 G N -0.325 108.357 108.800 -0.198 0.000 2.176 109 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 109 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 109 G C -0.088 174.744 174.900 -0.113 0.000 0.986 109 G CA -0.231 44.812 45.100 -0.096 0.000 0.643 109 G HN 0.305 nan 8.290 nan 0.000 0.522 110 E N 0.383 120.494 120.200 -0.147 0.000 2.360 110 E HA 0.467 4.817 4.350 -0.000 0.000 0.269 110 E C 0.261 176.705 176.600 -0.261 0.000 1.022 110 E CA -0.035 56.256 56.400 -0.182 0.000 0.887 110 E CB 1.852 31.469 29.700 -0.138 0.000 0.990 110 E HN 0.294 nan 8.360 nan 0.000 0.426 111 V N 3.961 123.587 119.914 -0.481 0.000 2.604 111 V HA 0.322 4.442 4.120 -0.000 0.000 0.305 111 V C -0.454 175.286 176.094 -0.591 0.000 1.043 111 V CA -0.991 60.926 62.300 -0.638 0.000 0.888 111 V CB 1.769 32.893 31.823 -1.165 0.000 0.995 111 V HN 0.429 nan 8.190 nan 0.000 0.429 112 L N 5.330 126.362 121.223 -0.319 0.000 2.342 112 L HA 0.606 4.946 4.340 -0.000 0.000 0.276 112 L C -1.467 175.400 176.870 -0.005 0.000 0.997 112 L CA -0.335 54.417 54.840 -0.147 0.000 0.838 112 L CB 1.216 43.231 42.059 -0.072 0.000 1.224 112 L HN 0.647 nan 8.230 nan 0.000 0.416 113 Y N 6.083 126.348 120.300 -0.057 0.000 2.328 113 Y HA 0.635 5.184 4.550 -0.000 0.000 0.336 113 Y C -0.777 175.163 175.900 0.067 0.000 0.960 113 Y CA -1.283 56.849 58.100 0.054 0.000 1.134 113 Y CB 1.753 40.352 38.460 0.231 0.000 1.166 113 Y HN 0.744 nan 8.280 nan 0.000 0.464 114 M N 10.396 129.799 119.600 -0.328 0.000 2.353 114 M HA 0.389 4.869 4.480 -0.000 0.000 0.218 114 M C -2.902 173.121 176.300 -0.462 0.000 1.044 114 M CA -1.711 53.391 55.300 -0.330 0.000 0.615 114 M CB 0.703 33.195 32.600 -0.180 0.000 1.531 114 M HN 0.337 nan 8.290 nan 0.000 0.378 115 P HA 0.143 nan 4.420 nan 0.000 0.275 115 P C -0.627 176.525 177.300 -0.247 0.000 1.228 115 P CA -0.068 62.773 63.100 -0.432 0.000 0.786 115 P CB 1.366 32.798 31.700 -0.446 0.000 0.927 116 S N 2.086 117.671 115.700 -0.192 0.000 2.499 116 S HA 0.420 4.890 4.470 -0.000 0.000 0.275 116 S C -0.136 174.383 174.600 -0.136 0.000 1.257 116 S CA -0.582 57.608 58.200 -0.018 0.000 1.050 116 S CB -0.689 62.557 63.200 0.078 0.000 0.937 116 S HN 0.254 nan 8.310 nan 0.000 0.490 117 I N 4.706 125.092 120.570 -0.306 0.000 2.465 117 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 117 I C 0.124 175.954 176.117 -0.478 0.000 1.014 117 I CA -0.733 60.295 61.300 -0.453 0.000 1.093 117 I CB 1.962 39.570 38.000 -0.655 0.000 1.267 117 I HN 0.523 nan 8.210 nan 0.000 0.431 118 R N 5.815 126.166 120.500 -0.250 0.000 2.338 118 R HA 0.568 4.908 4.340 -0.000 0.000 0.317 118 R C -1.133 175.097 176.300 -0.116 0.000 0.968 118 R CA -0.332 55.682 56.100 -0.143 0.000 0.849 118 R CB 1.535 31.795 30.300 -0.066 0.000 1.128 118 R HN 0.714 nan 8.270 nan 0.000 0.448 119 Q N 3.049 122.830 119.800 -0.032 0.000 2.426 119 Q HA 0.321 4.661 4.340 -0.000 0.000 0.278 119 Q C -1.433 174.420 176.000 -0.245 0.000 1.007 119 Q CA -0.822 54.883 55.803 -0.163 0.000 0.850 119 Q CB 2.070 30.692 28.738 -0.193 0.000 1.427 119 Q HN 0.571 nan 8.270 nan 0.000 0.391 120 R N 1.811 122.075 120.500 -0.394 0.000 2.428 120 R HA 0.574 4.914 4.340 -0.000 0.000 0.294 120 R C -1.055 174.909 176.300 -0.560 0.000 1.000 120 R CA -0.152 55.781 56.100 -0.279 0.000 0.960 120 R CB 0.916 31.137 30.300 -0.131 0.000 1.076 120 R HN 0.347 nan 8.270 nan 0.000 0.475 121 F N -0.545 119.444 119.950 0.064 0.000 2.577 121 F HA 0.305 4.832 4.527 -0.000 0.000 0.318 121 F C 0.447 176.277 175.800 0.050 0.000 1.065 121 F CA -0.905 57.133 58.000 0.063 0.000 0.929 121 F CB 2.115 41.157 39.000 0.070 0.000 1.237 121 F HN 0.289 nan 8.300 nan 0.000 0.468 122 S N 2.044 117.886 115.700 0.237 0.000 2.422 122 S HA 0.758 5.228 4.470 -0.000 0.000 0.298 122 S C -0.658 174.040 174.600 0.163 0.000 1.118 122 S CA -0.297 57.998 58.200 0.158 0.000 1.083 122 S CB -0.231 63.040 63.200 0.118 0.000 0.971 122 S HN 0.910 nan 8.310 nan 0.000 0.478 123 c N 2.494 121.171 118.600 0.128 0.000 3.284 123 c HA 0.569 5.139 4.570 -0.000 0.000 0.348 123 c C -0.817 173.318 174.090 0.075 0.000 1.448 123 c CA -1.014 55.373 56.329 0.096 0.000 1.223 123 c CB 0.421 42.983 42.510 0.087 0.000 1.588 123 c HN 0.649 nan 8.230 nan 0.000 0.451 124 D N 0.794 121.225 120.400 0.053 0.000 2.349 124 D HA 0.315 4.955 4.640 -0.000 0.000 0.266 124 D C 0.864 177.183 176.300 0.030 0.000 1.293 124 D CA 0.292 54.311 54.000 0.032 0.000 0.926 124 D CB 0.965 41.771 40.800 0.010 0.000 1.090 124 D HN 0.467 nan 8.370 nan 0.000 0.502 125 V N 2.693 122.626 119.914 0.031 0.000 3.650 125 V HA -0.026 4.094 4.120 -0.000 0.000 0.271 125 V C 1.041 177.107 176.094 -0.047 0.000 1.281 125 V CA 0.283 62.594 62.300 0.017 0.000 1.120 125 V CB -0.519 31.346 31.823 0.070 0.000 0.856 125 V HN 0.614 nan 8.190 nan 0.000 0.443 126 S N 1.140 116.819 115.700 -0.036 0.000 2.558 126 S HA 0.375 4.845 4.470 -0.000 0.000 0.288 126 S C 1.375 175.924 174.600 -0.086 0.000 1.318 126 S CA 0.481 58.654 58.200 -0.045 0.000 1.056 126 S CB 0.757 63.940 63.200 -0.028 0.000 0.853 126 S HN 1.314 nan 8.310 nan 0.000 0.505 127 G N 1.059 109.812 108.800 -0.079 0.000 2.184 127 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 127 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 127 G C 0.641 175.451 174.900 -0.149 0.000 0.975 127 G CA 0.227 45.267 45.100 -0.099 0.000 0.642 127 G HN 1.441 nan 8.290 nan 0.000 0.536 128 V N 0.472 120.277 119.914 -0.182 0.000 2.546 128 V HA -0.045 4.075 4.120 -0.000 0.000 0.254 128 V C 1.803 177.837 176.094 -0.101 0.000 1.076 128 V CA 3.134 65.283 62.300 -0.252 0.000 1.087 128 V CB 0.039 31.740 31.823 -0.203 0.000 0.674 128 V HN 0.553 nan 8.190 nan 0.000 0.470 129 D N -0.745 119.625 120.400 -0.050 0.000 2.501 129 D HA 0.131 4.771 4.640 -0.000 0.000 0.226 129 D C 0.676 176.957 176.300 -0.032 0.000 1.198 129 D CA 0.568 54.558 54.000 -0.018 0.000 0.830 129 D CB 0.083 40.887 40.800 0.007 0.000 1.014 129 D HN 0.655 nan 8.370 nan 0.000 0.496 130 T N -3.616 110.907 114.554 -0.053 0.000 2.880 130 T HA 0.283 4.633 4.350 -0.000 0.000 0.279 130 T C 1.178 175.848 174.700 -0.051 0.000 0.990 130 T CA -0.638 61.434 62.100 -0.048 0.000 0.938 130 T CB 1.462 70.299 68.868 -0.052 0.000 1.206 130 T HN -0.025 nan 8.240 nan 0.000 0.573 131 E N -0.207 119.967 120.200 -0.043 0.000 2.158 131 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 131 E C 1.971 178.541 176.600 -0.051 0.000 0.982 131 E CA 0.720 57.096 56.400 -0.040 0.000 0.823 131 E CB -0.134 29.548 29.700 -0.031 0.000 0.766 131 E HN 0.635 nan 8.360 nan 0.000 0.468 132 S N -0.030 115.634 115.700 -0.059 0.000 2.461 132 S HA 0.183 4.653 4.470 -0.000 0.000 0.228 132 S C 0.878 175.419 174.600 -0.098 0.000 1.005 132 S CA 0.384 58.544 58.200 -0.067 0.000 0.942 132 S CB 0.143 63.307 63.200 -0.059 0.000 0.776 132 S HN 0.587 nan 8.310 nan 0.000 0.514 133 G N 1.170 109.895 108.800 -0.124 0.000 2.828 133 G HA2 0.131 4.091 3.960 -0.000 0.000 0.463 133 G HA3 0.131 4.091 3.960 -0.000 0.000 0.463 133 G C -0.284 174.459 174.900 -0.261 0.000 1.394 133 G CA -0.731 44.243 45.100 -0.210 0.000 0.862 133 G HN 0.845 nan 8.290 nan 0.000 0.540 134 A N -0.791 121.751 122.820 -0.462 0.000 2.279 134 A HA 0.894 5.214 4.320 -0.000 0.000 0.303 134 A C 0.453 177.862 177.584 -0.291 0.000 1.108 134 A CA 0.641 52.432 52.037 -0.408 0.000 0.830 134 A CB 1.166 19.824 19.000 -0.570 0.000 1.106 134 A HN 1.656 nan 8.150 nan 0.000 0.493 135 T N 1.020 115.499 114.554 -0.125 0.000 2.864 135 T HA 0.342 4.692 4.350 -0.000 0.000 0.299 135 T C -0.748 173.958 174.700 0.011 0.000 1.011 135 T CA -0.228 61.849 62.100 -0.038 0.000 0.975 135 T CB 0.522 69.361 68.868 -0.047 0.000 0.962 135 T HN 0.762 nan 8.240 nan 0.000 0.448 136 c N 4.852 123.495 118.600 0.071 0.000 2.285 136 c HA 0.612 5.182 4.570 -0.000 0.000 0.335 136 c C 0.479 174.535 174.090 -0.057 0.000 1.267 136 c CA -0.671 55.678 56.329 0.032 0.000 1.762 136 c CB -0.702 41.842 42.510 0.056 0.000 2.365 136 c HN 0.880 nan 8.230 nan 0.000 0.527 137 R N 4.899 125.372 120.500 -0.044 0.000 2.294 137 R HA 0.674 5.014 4.340 -0.000 0.000 0.319 137 R C -0.858 175.390 176.300 -0.087 0.000 0.984 137 R CA -0.211 55.854 56.100 -0.057 0.000 0.861 137 R CB 0.791 31.078 30.300 -0.022 0.000 1.104 137 R HN 0.762 nan 8.270 nan 0.000 0.451 138 I N 3.529 124.014 120.570 -0.142 0.000 2.378 138 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 138 I C -0.356 175.716 176.117 -0.074 0.000 0.992 138 I CA -0.707 60.471 61.300 -0.202 0.000 1.154 138 I CB 1.860 39.557 38.000 -0.504 0.000 1.315 138 I HN 0.393 nan 8.210 nan 0.000 0.448 139 K N 7.929 128.348 120.400 0.032 0.000 2.293 139 K HA 0.649 4.969 4.320 -0.000 0.000 0.267 139 K C -1.411 175.296 176.600 0.177 0.000 1.010 139 K CA -0.285 56.039 56.287 0.061 0.000 0.875 139 K CB 0.913 33.434 32.500 0.034 0.000 1.106 139 K HN 0.560 nan 8.250 nan 0.000 0.450 140 I N 3.447 124.100 120.570 0.138 0.000 2.465 140 I HA 0.582 4.752 4.170 -0.000 0.000 0.291 140 I C 0.043 176.304 176.117 0.240 0.000 1.014 140 I CA -0.780 60.658 61.300 0.231 0.000 1.093 140 I CB 2.290 40.378 38.000 0.147 0.000 1.267 140 I HN 0.861 nan 8.210 nan 0.000 0.431 141 G N 2.534 111.565 108.800 0.386 0.000 2.660 141 G HA2 0.376 4.336 3.960 -0.000 0.000 0.290 141 G HA3 0.376 4.336 3.960 -0.000 0.000 0.290 141 G C -1.390 173.749 174.900 0.399 0.000 1.432 141 G CA -0.547 44.775 45.100 0.370 0.000 0.807 141 G HN 0.476 nan 8.290 nan 0.000 0.485 142 S N -0.253 115.656 115.700 0.348 0.000 2.549 142 S HA 0.067 4.537 4.470 -0.000 0.000 0.283 142 S C 1.032 175.859 174.600 0.378 0.000 1.320 142 S CA -0.191 58.215 58.200 0.344 0.000 1.058 142 S CB 0.246 63.659 63.200 0.356 0.000 0.882 142 S HN 0.591 nan 8.310 nan 0.000 0.498 143 W N 3.717 125.052 121.300 0.057 0.000 2.409 143 W HA -0.097 4.563 4.660 -0.000 0.000 0.299 143 W C 1.708 178.151 176.519 -0.127 0.000 1.203 143 W CA 1.537 58.820 57.345 -0.104 0.000 1.298 143 W CB -0.257 29.111 29.460 -0.152 0.000 1.127 143 W HN 0.920 nan 8.180 nan 0.000 0.528 144 T N -4.032 110.553 114.554 0.051 0.000 3.003 144 T HA 0.147 4.497 4.350 -0.000 0.000 0.261 144 T C -0.484 174.201 174.700 -0.025 0.000 1.003 144 T CA -0.124 61.921 62.100 -0.092 0.000 0.917 144 T CB -0.296 68.484 68.868 -0.148 0.000 1.084 144 T HN -0.060 nan 8.240 nan 0.000 0.522 145 H N 3.070 122.291 119.070 0.251 0.000 2.541 145 H HA 0.391 4.947 4.556 -0.000 0.000 0.316 145 H C 0.697 176.066 175.328 0.068 0.000 1.043 145 H CA -0.860 55.242 56.048 0.091 0.000 1.232 145 H CB 0.584 30.389 29.762 0.072 0.000 1.406 145 H HN 0.469 nan 8.280 nan 0.000 0.469 146 H N 0.422 119.461 119.070 -0.051 0.000 2.598 146 H HA 0.018 4.574 4.556 -0.000 0.000 0.371 146 H C 1.094 176.324 175.328 -0.164 0.000 1.468 146 H CA 0.161 55.889 56.048 -0.533 0.000 1.454 146 H CB 0.849 30.175 29.762 -0.727 0.000 1.579 146 H HN 0.662 nan 8.280 nan 0.000 0.611 147 S N 0.470 116.222 115.700 0.087 0.000 2.419 147 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 147 S C 1.731 176.421 174.600 0.149 0.000 1.019 147 S CA 0.941 59.199 58.200 0.096 0.000 0.982 147 S CB -0.372 62.842 63.200 0.023 0.000 0.789 147 S HN 0.672 nan 8.310 nan 0.000 0.490 148 R N 0.738 121.431 120.500 0.321 0.000 2.276 148 R HA 0.158 4.498 4.340 -0.000 0.000 0.203 148 R C 1.856 178.231 176.300 0.125 0.000 1.017 148 R CA 1.167 57.397 56.100 0.216 0.000 1.010 148 R CB -0.058 30.378 30.300 0.226 0.000 0.900 148 R HN 0.661 nan 8.270 nan 0.000 0.469 149 E N -0.359 119.875 120.200 0.056 0.000 2.306 149 E HA 0.214 4.564 4.350 -0.000 0.000 0.201 149 E C 0.176 176.742 176.600 -0.056 0.000 0.874 149 E CA 0.286 56.646 56.400 -0.066 0.000 0.972 149 E CB 0.817 30.438 29.700 -0.131 0.000 0.957 149 E HN 0.059 nan 8.360 nan 0.000 0.492 150 I N 1.658 122.250 120.570 0.035 0.000 2.498 150 I HA 0.178 4.348 4.170 -0.000 0.000 0.290 150 I C -0.598 175.583 176.117 0.106 0.000 1.032 150 I CA -0.773 60.574 61.300 0.078 0.000 1.073 150 I CB 2.076 40.163 38.000 0.144 0.000 1.251 150 I HN -0.028 nan 8.210 nan 0.000 0.426 151 S N 5.883 121.641 115.700 0.097 0.000 2.509 151 S HA 0.786 5.256 4.470 -0.000 0.000 0.297 151 S C -0.557 174.112 174.600 0.115 0.000 1.118 151 S CA -0.660 57.599 58.200 0.099 0.000 1.074 151 S CB 1.802 65.048 63.200 0.077 0.000 1.038 151 S HN 0.382 nan 8.310 nan 0.000 0.498 152 V N 0.321 120.303 119.914 0.114 0.000 2.459 152 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 152 V C -0.760 175.390 176.094 0.092 0.000 1.029 152 V CA -0.662 61.707 62.300 0.115 0.000 0.874 152 V CB 1.347 33.244 31.823 0.123 0.000 0.985 152 V HN 0.932 nan 8.190 nan 0.000 0.438 153 D N 4.029 124.485 120.400 0.092 0.000 2.732 153 D HA 0.472 5.112 4.640 -0.000 0.000 0.229 153 D C -3.007 173.335 176.300 0.070 0.000 1.152 153 D CA -1.295 52.749 54.000 0.073 0.000 0.854 153 D CB 3.367 44.209 40.800 0.070 0.000 1.590 153 D HN 0.366 nan 8.370 nan 0.000 0.468 154 P HA 0.217 nan 4.420 nan 0.000 0.241 154 P C -0.372 176.957 177.300 0.048 0.000 1.780 154 P CA -0.171 62.958 63.100 0.048 0.000 1.111 154 P CB 0.275 31.995 31.700 0.033 0.000 1.852 155 T N 0.680 115.269 114.554 0.058 0.000 2.788 155 T HA 0.153 4.503 4.350 -0.000 0.000 0.280 155 T C 0.460 175.188 174.700 0.047 0.000 0.984 155 T CA -0.198 61.934 62.100 0.053 0.000 0.972 155 T CB 0.210 69.115 68.868 0.062 0.000 1.039 155 T HN 0.195 nan 8.240 nan 0.000 0.530 156 T N 1.785 116.363 114.554 0.041 0.000 2.709 156 T HA 0.013 4.363 4.350 -0.000 0.000 0.269 156 T C -0.327 174.395 174.700 0.037 0.000 1.008 156 T CA 0.810 62.931 62.100 0.034 0.000 1.194 156 T CB -0.732 68.153 68.868 0.029 0.000 0.986 156 T HN 0.607 nan 8.240 nan 0.000 0.508 157 E N 3.484 123.704 120.200 0.034 0.000 2.378 157 E HA 0.207 4.557 4.350 -0.000 0.000 0.283 157 E C -0.476 176.140 176.600 0.028 0.000 0.979 157 E CA -0.721 55.701 56.400 0.037 0.000 0.795 157 E CB 1.026 30.756 29.700 0.049 0.000 1.221 157 E HN 0.530 nan 8.360 nan 0.000 0.428 158 N N 0.579 119.294 118.700 0.025 0.000 2.416 158 N HA 0.045 4.785 4.740 -0.000 0.000 0.215 158 N C -0.596 174.921 175.510 0.012 0.000 1.208 158 N CA 0.160 53.220 53.050 0.016 0.000 0.834 158 N CB 0.368 38.863 38.487 0.014 0.000 1.072 158 N HN 0.143 nan 8.380 nan 0.000 0.472 159 S N 0.930 116.642 115.700 0.020 0.000 3.106 159 S HA -0.154 4.316 4.470 -0.000 0.000 0.363 159 S C 0.072 174.664 174.600 -0.013 0.000 1.191 159 S CA -0.019 58.191 58.200 0.017 0.000 1.191 159 S CB -0.385 62.836 63.200 0.035 0.000 0.884 159 S HN 0.347 nan 8.310 nan 0.000 0.526 160 D N 3.503 123.875 120.400 -0.047 0.000 2.443 160 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 160 D C 1.066 177.313 176.300 -0.088 0.000 1.136 160 D CA 0.053 54.005 54.000 -0.080 0.000 0.879 160 D CB 0.652 41.377 40.800 -0.125 0.000 1.195 160 D HN 0.420 nan 8.370 nan 0.000 0.443 161 D N 0.571 120.929 120.400 -0.070 0.000 2.049 161 D HA -0.143 4.497 4.640 -0.000 0.000 0.233 161 D C 0.991 177.262 176.300 -0.048 0.000 0.994 161 D CA 1.213 55.183 54.000 -0.051 0.000 0.925 161 D CB -0.479 40.285 40.800 -0.059 0.000 1.146 161 D HN 0.460 nan 8.370 nan 0.000 0.472 162 S N 0.399 116.056 115.700 -0.071 0.000 2.930 162 S HA 0.049 4.519 4.470 -0.000 0.000 0.257 162 S C 1.108 175.693 174.600 -0.024 0.000 1.208 162 S CA -0.150 58.030 58.200 -0.034 0.000 1.233 162 S CB 0.195 63.329 63.200 -0.109 0.000 0.900 162 S HN 0.236 nan 8.310 nan 0.000 0.472 163 E N 0.655 120.755 120.200 -0.166 0.000 2.085 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 163 E C 0.269 176.618 176.600 -0.419 0.000 0.994 163 E CA 1.258 57.435 56.400 -0.372 0.000 0.801 163 E CB -0.054 29.259 29.700 -0.645 0.000 0.743 163 E HN 0.816 nan 8.360 nan 0.000 0.453 164 Y N -1.152 119.133 120.300 -0.026 0.000 2.485 164 Y HA 0.202 4.752 4.550 -0.000 0.000 0.260 164 Y C -0.099 175.739 175.900 -0.103 0.000 1.173 164 Y CA -0.665 57.351 58.100 -0.139 0.000 1.252 164 Y CB -0.116 38.086 38.460 -0.429 0.000 1.123 164 Y HN -0.014 nan 8.280 nan 0.000 0.524 165 F N 0.838 120.759 119.950 -0.049 0.000 2.443 165 F HA 0.285 4.812 4.527 -0.000 0.000 0.353 165 F C 0.996 176.781 175.800 -0.026 0.000 1.101 165 F CA -0.703 57.279 58.000 -0.030 0.000 1.226 165 F CB 0.714 39.708 39.000 -0.011 0.000 1.140 165 F HN -0.189 nan 8.300 nan 0.000 0.557 166 S N 4.658 119.963 115.700 -0.659 0.000 2.546 166 S HA -0.023 4.447 4.470 -0.000 0.000 0.290 166 S C 1.126 175.527 174.600 -0.331 0.000 1.290 166 S CA -0.082 57.865 58.200 -0.421 0.000 1.069 166 S CB 0.394 63.371 63.200 -0.372 0.000 0.846 166 S HN 0.838 nan 8.310 nan 0.000 0.495 167 Q N 3.855 123.453 119.800 -0.338 0.000 2.437 167 Q HA -0.107 4.233 4.340 -0.000 0.000 0.210 167 Q C 0.243 176.010 176.000 -0.389 0.000 0.972 167 Q CA 1.415 56.996 55.803 -0.370 0.000 0.903 167 Q CB -0.260 28.174 28.738 -0.506 0.000 0.967 167 Q HN 0.907 nan 8.270 nan 0.000 0.486 168 Y N 0.627 120.901 120.300 -0.043 0.000 2.478 168 Y HA 0.267 4.817 4.550 -0.000 0.000 0.261 168 Y C 1.189 177.069 175.900 -0.032 0.000 1.127 168 Y CA -0.492 57.590 58.100 -0.032 0.000 1.288 168 Y CB 0.292 38.732 38.460 -0.033 0.000 1.084 168 Y HN 0.032 nan 8.280 nan 0.000 0.530 169 S N 0.741 116.466 115.700 0.041 0.000 2.559 169 S HA -0.057 4.413 4.470 -0.000 0.000 0.282 169 S C 1.573 176.223 174.600 0.084 0.000 1.336 169 S CA -0.229 58.018 58.200 0.079 0.000 1.037 169 S CB 0.636 63.871 63.200 0.057 0.000 0.853 169 S HN 0.449 nan 8.310 nan 0.000 0.523 170 R N 1.257 121.750 120.500 -0.012 0.000 2.276 170 R HA 0.108 4.448 4.340 -0.000 0.000 0.203 170 R C -0.387 175.599 176.300 -0.523 0.000 1.017 170 R CA 0.628 56.525 56.100 -0.338 0.000 1.010 170 R CB 0.039 29.958 30.300 -0.636 0.000 0.900 170 R HN 0.545 nan 8.270 nan 0.000 0.469 171 F N -0.050 120.039 119.950 0.232 0.000 2.557 171 F HA 0.297 4.824 4.527 -0.000 0.000 0.336 171 F C 0.113 176.094 175.800 0.302 0.000 1.058 171 F CA -1.119 57.045 58.000 0.273 0.000 0.988 171 F CB 1.219 40.437 39.000 0.362 0.000 1.275 171 F HN -0.099 nan 8.300 nan 0.000 0.488 172 E N 0.279 120.692 120.200 0.355 0.000 2.367 172 E HA 0.609 4.959 4.350 -0.000 0.000 0.273 172 E C -1.631 174.936 176.600 -0.054 0.000 0.903 172 E CA -0.804 55.679 56.400 0.139 0.000 0.764 172 E CB 2.570 32.328 29.700 0.097 0.000 1.252 172 E HN 0.493 nan 8.360 nan 0.000 0.446 173 I N 3.141 123.532 120.570 -0.298 0.000 2.331 173 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 173 I C 0.872 176.897 176.117 -0.154 0.000 0.998 173 I CA -0.502 60.609 61.300 -0.315 0.000 1.267 173 I CB 1.024 38.691 38.000 -0.555 0.000 1.386 173 I HN 0.584 nan 8.210 nan 0.000 0.476 174 L N 4.074 125.237 121.223 -0.100 0.000 2.168 174 L HA 0.220 4.560 4.340 -0.000 0.000 0.203 174 L C 0.234 177.059 176.870 -0.076 0.000 1.078 174 L CA 0.879 55.675 54.840 -0.074 0.000 0.780 174 L CB -0.030 41.993 42.059 -0.061 0.000 0.939 174 L HN 0.602 nan 8.230 nan 0.000 0.451 175 D N -1.618 118.730 120.400 -0.087 0.000 2.706 175 D HA 0.371 5.011 4.640 -0.000 0.000 0.225 175 D C -1.527 174.724 176.300 -0.082 0.000 1.241 175 D CA -0.137 53.819 54.000 -0.072 0.000 0.784 175 D CB 2.942 43.709 40.800 -0.054 0.000 1.521 175 D HN -0.346 nan 8.370 nan 0.000 0.461 176 V N 1.999 121.882 119.914 -0.052 0.000 2.483 176 V HA 0.655 4.775 4.120 -0.000 0.000 0.297 176 V C 0.095 176.185 176.094 -0.007 0.000 1.027 176 V CA -0.613 61.673 62.300 -0.024 0.000 0.855 176 V CB 1.596 33.445 31.823 0.044 0.000 0.995 176 V HN 0.710 nan 8.190 nan 0.000 0.424 177 T N 1.971 116.520 114.554 -0.010 0.000 2.908 177 T HA 0.802 5.152 4.350 -0.000 0.000 0.290 177 T C -0.805 173.895 174.700 0.000 0.000 1.034 177 T CA -0.823 61.274 62.100 -0.005 0.000 1.010 177 T CB 2.319 71.178 68.868 -0.014 0.000 1.068 177 T HN 0.543 nan 8.240 nan 0.000 0.481 178 Q N 0.594 120.396 119.800 0.003 0.000 2.375 178 Q HA 0.644 4.984 4.340 -0.000 0.000 0.271 178 Q C -1.201 174.801 176.000 0.003 0.000 1.074 178 Q CA -0.943 54.863 55.803 0.005 0.000 0.808 178 Q CB 2.448 31.194 28.738 0.012 0.000 1.327 178 Q HN 0.811 nan 8.270 nan 0.000 0.441 179 K N 1.439 121.840 120.400 0.002 0.000 2.550 179 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 179 K C -1.819 174.783 176.600 0.004 0.000 0.943 179 K CA -0.864 55.424 56.287 0.001 0.000 0.806 179 K CB 1.233 33.730 32.500 -0.006 0.000 1.289 179 K HN 0.394 nan 8.250 nan 0.000 0.435 180 K N 2.437 122.843 120.400 0.009 0.000 2.098 180 K HA 0.542 4.862 4.320 -0.000 0.000 0.258 180 K C -0.718 175.887 176.600 0.008 0.000 0.973 180 K CA -0.417 55.880 56.287 0.016 0.000 0.898 180 K CB 1.266 33.782 32.500 0.028 0.000 1.057 180 K HN 0.598 nan 8.250 nan 0.000 0.447 181 N N 0.332 119.039 118.700 0.011 0.000 2.494 181 N HA 0.215 4.955 4.740 -0.000 0.000 0.270 181 N C -1.686 173.835 175.510 0.017 0.000 1.285 181 N CA -0.877 52.172 53.050 -0.000 0.000 0.812 181 N CB 2.223 40.697 38.487 -0.022 0.000 1.557 181 N HN 0.592 nan 8.380 nan 0.000 0.487 182 S N 0.893 116.597 115.700 0.006 0.000 2.745 182 S HA 0.523 4.993 4.470 -0.000 0.000 0.283 182 S C -1.041 173.554 174.600 -0.008 0.000 1.170 182 S CA -0.492 57.721 58.200 0.022 0.000 1.119 182 S CB 0.125 63.331 63.200 0.011 0.000 1.035 182 S HN 0.266 nan 8.310 nan 0.000 0.483 183 V N 3.946 123.866 119.914 0.010 0.000 2.555 183 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 183 V C 0.228 176.233 176.094 -0.149 0.000 1.038 183 V CA -0.738 61.471 62.300 -0.151 0.000 0.887 183 V CB 2.003 33.621 31.823 -0.342 0.000 0.991 183 V HN 0.719 nan 8.190 nan 0.000 0.434 184 T N 4.391 118.806 114.554 -0.232 0.000 2.743 184 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 184 T C -0.689 173.866 174.700 -0.243 0.000 0.972 184 T CA -0.007 62.038 62.100 -0.092 0.000 0.967 184 T CB 0.051 68.895 68.868 -0.041 0.000 0.926 184 T HN 0.418 nan 8.240 nan 0.000 0.459 185 Y N 0.937 121.298 120.300 0.102 0.000 2.354 185 Y HA 0.284 4.834 4.550 -0.000 0.000 0.322 185 Y C 2.001 177.917 175.900 0.026 0.000 1.253 185 Y CA -0.630 57.492 58.100 0.036 0.000 1.272 185 Y CB 0.825 39.264 38.460 -0.035 0.000 1.255 185 Y HN 0.535 nan 8.280 nan 0.000 0.500 186 S N 0.249 116.048 115.700 0.165 0.000 2.399 186 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 186 S C 2.073 176.720 174.600 0.079 0.000 1.022 186 S CA 1.546 59.801 58.200 0.092 0.000 0.983 186 S CB -0.566 62.676 63.200 0.069 0.000 0.803 186 S HN 0.960 nan 8.310 nan 0.000 0.480 187 C N 0.688 120.035 119.300 0.078 0.000 2.413 187 C HA 0.067 4.527 4.460 -0.000 0.000 0.276 187 C C 1.237 176.262 174.990 0.058 0.000 1.248 187 C CA -0.788 58.250 59.018 0.034 0.000 1.742 187 C CB -1.763 25.952 27.740 -0.042 0.000 2.017 187 C HN 0.567 nan 8.230 nan 0.000 0.481 188 C N 0.146 119.515 119.300 0.115 0.000 2.802 188 C HA 0.566 5.026 4.460 -0.000 0.000 0.307 188 C C -1.135 173.943 174.990 0.147 0.000 1.222 188 C CA -0.660 58.448 59.018 0.149 0.000 1.580 188 C CB 1.361 29.250 27.740 0.249 0.000 2.119 188 C HN 0.346 nan 8.230 nan 0.000 0.479 189 P HA 0.031 nan 4.420 nan 0.000 0.224 189 P C 0.222 177.527 177.300 0.009 0.000 1.157 189 P CA 1.277 64.400 63.100 0.040 0.000 0.799 189 P CB 0.334 32.039 31.700 0.008 0.000 0.809 190 E N 0.265 120.456 120.200 -0.014 0.000 2.314 190 E HA 0.477 4.827 4.350 -0.000 0.000 0.262 190 E C 0.045 176.580 176.600 -0.108 0.000 1.093 190 E CA -0.663 55.634 56.400 -0.173 0.000 0.908 190 E CB 0.863 30.283 29.700 -0.467 0.000 1.091 190 E HN 0.025 nan 8.360 nan 0.000 0.425 191 A N 1.917 124.640 122.820 -0.162 0.000 2.327 191 A HA 0.478 4.798 4.320 -0.000 0.000 0.283 191 A C -1.115 176.383 177.584 -0.144 0.000 1.127 191 A CA -0.247 51.764 52.037 -0.042 0.000 0.810 191 A CB 0.165 19.144 19.000 -0.035 0.000 1.066 191 A HN 0.489 nan 8.150 nan 0.000 0.492 192 Y N 0.583 121.004 120.300 0.201 0.000 2.393 192 Y HA 0.389 4.939 4.550 -0.000 0.000 0.341 192 Y C 0.490 176.498 175.900 0.180 0.000 0.988 192 Y CA -0.385 57.855 58.100 0.234 0.000 1.078 192 Y CB 1.726 40.370 38.460 0.308 0.000 1.203 192 Y HN 0.708 nan 8.280 nan 0.000 0.453 193 E N 2.160 122.521 120.200 0.268 0.000 2.277 193 E HA 0.350 4.700 4.350 -0.000 0.000 0.274 193 E C -1.283 175.422 176.600 0.176 0.000 1.022 193 E CA -0.689 55.815 56.400 0.174 0.000 0.853 193 E CB 1.269 31.046 29.700 0.128 0.000 1.086 193 E HN 0.681 nan 8.360 nan 0.000 0.397 194 D N -0.897 119.562 120.400 0.099 0.000 2.596 194 D HA 0.409 5.049 4.640 -0.000 0.000 0.234 194 D C -1.319 175.009 176.300 0.045 0.000 1.181 194 D CA -0.761 53.279 54.000 0.065 0.000 0.856 194 D CB 1.205 41.973 40.800 -0.053 0.000 1.498 194 D HN 0.106 nan 8.370 nan 0.000 0.446 195 V N 0.573 120.516 119.914 0.049 0.000 2.435 195 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 195 V C -0.245 175.852 176.094 0.005 0.000 1.030 195 V CA -0.689 61.628 62.300 0.028 0.000 0.881 195 V CB 1.409 33.254 31.823 0.037 0.000 0.983 195 V HN 0.556 nan 8.190 nan 0.000 0.445 196 E N 2.994 123.189 120.200 -0.008 0.000 2.109 196 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 196 E C -1.203 175.383 176.600 -0.024 0.000 0.954 196 E CA -0.402 55.985 56.400 -0.021 0.000 0.779 196 E CB 1.986 31.672 29.700 -0.023 0.000 1.093 196 E HN 0.470 nan 8.360 nan 0.000 0.401 197 V N 3.201 123.091 119.914 -0.040 0.000 2.350 197 V HA 0.173 4.293 4.120 -0.000 0.000 0.276 197 V C -0.114 175.957 176.094 -0.038 0.000 1.028 197 V CA -0.510 61.774 62.300 -0.027 0.000 0.860 197 V CB 1.424 33.227 31.823 -0.033 0.000 0.990 197 V HN 0.577 nan 8.190 nan 0.000 0.453 198 S N 5.760 121.441 115.700 -0.031 0.000 2.410 198 S HA 0.501 4.971 4.470 -0.000 0.000 0.304 198 S C -0.416 174.133 174.600 -0.086 0.000 1.095 198 S CA -0.339 57.828 58.200 -0.054 0.000 1.089 198 S CB 0.888 64.064 63.200 -0.040 0.000 0.968 198 S HN 0.576 nan 8.310 nan 0.000 0.480 199 L N 5.284 126.412 121.223 -0.157 0.000 2.259 199 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 199 L C -0.028 176.803 176.870 -0.065 0.000 1.051 199 L CA -0.034 54.640 54.840 -0.277 0.000 0.824 199 L CB 0.354 41.999 42.059 -0.690 0.000 1.206 199 L HN 0.606 nan 8.230 nan 0.000 0.429 200 N N 5.477 124.140 118.700 -0.062 0.000 2.426 200 N HA 0.440 5.180 4.740 -0.000 0.000 0.257 200 N C -1.397 174.123 175.510 0.016 0.000 1.002 200 N CA -0.396 52.638 53.050 -0.027 0.000 0.942 200 N CB 0.596 39.044 38.487 -0.064 0.000 1.112 200 N HN 0.504 nan 8.380 nan 0.000 0.499 201 F N 1.891 121.729 119.950 -0.187 0.000 2.662 201 F HA 0.638 5.165 4.527 -0.000 0.000 0.312 201 F C -1.205 174.560 175.800 -0.058 0.000 1.113 201 F CA -1.190 56.708 58.000 -0.170 0.000 0.951 201 F CB 1.128 39.970 39.000 -0.264 0.000 1.344 201 F HN 0.414 nan 8.300 nan 0.000 0.462 202 R N 1.239 121.743 120.500 0.007 0.000 2.734 202 R HA 0.553 4.893 4.340 -0.000 0.000 0.271 202 R C -1.835 174.622 176.300 0.262 0.000 1.021 202 R CA -1.227 54.865 56.100 -0.013 0.000 0.893 202 R CB 1.618 31.878 30.300 -0.066 0.000 1.244 202 R HN 0.697 nan 8.270 nan 0.000 0.464 203 K N 1.790 122.315 120.400 0.208 0.000 2.416 203 K HA 0.089 4.409 4.320 -0.000 0.000 0.283 203 K C -0.477 176.126 176.600 0.004 0.000 1.037 203 K CA 0.204 56.528 56.287 0.062 0.000 0.995 203 K CB 0.675 33.178 32.500 0.004 0.000 0.938 203 K HN 0.335 nan 8.250 nan 0.000 0.475 204 K N 1.720 122.099 120.400 -0.035 0.000 2.472 204 K HA 0.011 4.331 4.320 -0.000 0.000 0.280 204 K C 0.435 177.016 176.600 -0.032 0.000 1.028 204 K CA 0.064 56.340 56.287 -0.019 0.000 1.045 204 K CB 0.590 33.077 32.500 -0.021 0.000 0.902 204 K HN 0.742 nan 8.250 nan 0.000 0.478 205 G N 0.000 108.790 108.800 -0.017 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925