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 3fvw_1_B DATA FIRST_RESID 3 DATA SEQUENCE KRILFIVGSF SEGSFNRQLA KKAETIIGDR AQVSYLSYDR VPFFNQDLET DATA SEQUENCE SVHPEVAHAR EEVQEADAIW IFSPVYNYAI PGPVKNLLDW LSRSLDLSDP DATA SEQUENCE TGPSVLQDKI VTVSSVANGA SPEEVFEDYR SLLPFIRXHL VDQLTGVPIN DATA SEQUENCE SEAWSTGILK VSAEKLAELS AQADALLSAI EN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.506 32.500 0.009 0.000 1.064 4 R N 2.685 123.189 120.500 0.006 0.000 2.476 4 R HA 0.547 4.888 4.340 0.002 0.000 0.305 4 R C -0.664 175.648 176.300 0.021 0.000 0.965 4 R CA -0.575 55.527 56.100 0.003 0.000 0.867 4 R CB 1.325 31.626 30.300 0.001 0.000 1.176 4 R HN 0.435 nan 8.270 nan 0.000 0.447 5 I N 4.244 124.829 120.570 0.025 0.000 2.389 5 I HA 0.258 4.429 4.170 0.002 0.000 0.288 5 I C -0.847 175.320 176.117 0.082 0.000 0.999 5 I CA -1.103 60.259 61.300 0.104 0.000 1.129 5 I CB 1.842 39.974 38.000 0.221 0.000 1.288 5 I HN 0.308 nan 8.210 nan 0.000 0.444 6 L N 7.231 128.541 121.223 0.144 0.000 2.264 6 L HA 0.512 4.853 4.340 0.002 0.000 0.289 6 L C -1.044 176.024 176.870 0.330 0.000 1.044 6 L CA 0.175 55.095 54.840 0.132 0.000 0.807 6 L CB 0.385 42.492 42.059 0.080 0.000 1.192 6 L HN 0.209 nan 8.230 nan 0.000 0.425 7 F N 6.040 125.920 119.950 -0.116 0.000 2.394 7 F HA 0.481 5.009 4.527 0.002 0.000 0.340 7 F C 0.275 176.090 175.800 0.025 0.000 1.105 7 F CA -0.873 57.066 58.000 -0.101 0.000 1.124 7 F CB 1.024 39.657 39.000 -0.613 0.000 1.145 7 F HN 0.274 nan 8.300 nan 0.000 0.505 8 I N 4.223 124.952 120.570 0.265 0.000 2.439 8 I HA 0.263 4.434 4.170 0.002 0.000 0.283 8 I C -0.989 175.290 176.117 0.270 0.000 1.023 8 I CA -0.737 60.699 61.300 0.226 0.000 1.100 8 I CB 1.688 39.716 38.000 0.048 0.000 1.238 8 I HN 0.082 nan 8.210 nan 0.000 0.445 9 V N 5.015 125.146 119.914 0.362 0.000 2.432 9 V HA 0.236 4.357 4.120 0.002 0.000 0.275 9 V C 1.300 177.527 176.094 0.221 0.000 1.043 9 V CA -0.277 62.200 62.300 0.295 0.000 0.925 9 V CB 1.395 33.382 31.823 0.274 0.000 0.985 9 V HN 0.951 nan 8.190 nan 0.000 0.466 10 G N 3.047 111.934 108.800 0.144 0.000 3.295 10 G HA2 0.221 4.182 3.960 0.002 0.000 0.231 10 G HA3 0.221 4.182 3.960 0.002 0.000 0.231 10 G C 0.402 175.255 174.900 -0.078 0.000 1.277 10 G CA 0.564 45.698 45.100 0.058 0.000 1.013 10 G HN 0.664 nan 8.290 nan 0.000 0.509 11 S N -1.532 114.081 115.700 -0.145 0.000 2.556 11 S HA 0.603 5.074 4.470 0.002 0.000 0.271 11 S C -0.359 174.057 174.600 -0.308 0.000 1.135 11 S CA -0.639 57.433 58.200 -0.213 0.000 0.858 11 S CB 0.958 64.139 63.200 -0.031 0.000 1.114 11 S HN -0.013 nan 8.310 nan 0.000 0.468 12 F N 1.877 121.841 119.950 0.024 0.000 2.721 12 F HA 0.300 4.829 4.527 0.002 0.000 0.301 12 F C 1.493 177.278 175.800 -0.025 0.000 1.096 12 F CA -0.144 57.839 58.000 -0.029 0.000 1.308 12 F CB 0.035 39.009 39.000 -0.044 0.000 1.086 12 F HN 0.538 nan 8.300 nan 0.000 0.587 13 S N -0.357 115.414 115.700 0.118 0.000 2.584 13 S HA 0.175 4.646 4.470 0.002 0.000 0.273 13 S C 1.169 175.769 174.600 -0.001 0.000 1.311 13 S CA -0.447 57.779 58.200 0.043 0.000 1.034 13 S CB 1.877 65.073 63.200 -0.005 0.000 0.939 13 S HN 0.204 nan 8.310 nan 0.000 0.513 14 E N 2.831 123.020 120.200 -0.018 0.000 2.106 14 E HA 0.026 4.377 4.350 0.002 0.000 0.192 14 E C 1.726 178.284 176.600 -0.071 0.000 0.984 14 E CA 1.581 57.956 56.400 -0.041 0.000 0.806 14 E CB -0.922 28.755 29.700 -0.038 0.000 0.750 14 E HN 0.884 nan 8.360 nan 0.000 0.458 15 G N 0.142 108.884 108.800 -0.096 0.000 3.181 15 G HA2 -0.017 3.944 3.960 0.002 0.000 0.219 15 G HA3 -0.017 3.944 3.960 0.002 0.000 0.219 15 G C 0.298 175.045 174.900 -0.256 0.000 1.182 15 G CA 0.257 45.270 45.100 -0.144 0.000 0.791 15 G HN 0.254 nan 8.290 nan 0.000 0.537 16 S N -0.349 115.228 115.700 -0.206 0.000 2.573 16 S HA 0.033 4.504 4.470 0.002 0.000 0.297 16 S C 1.206 175.698 174.600 -0.181 0.000 1.280 16 S CA -0.413 57.645 58.200 -0.238 0.000 1.061 16 S CB 0.094 63.243 63.200 -0.085 0.000 0.812 16 S HN 0.170 nan 8.310 nan 0.000 0.500 17 F N 3.375 123.283 119.950 -0.070 0.000 2.325 17 F HA 0.030 4.558 4.527 0.003 0.000 0.299 17 F C 2.339 178.108 175.800 -0.051 0.000 1.090 17 F CA 0.612 58.555 58.000 -0.094 0.000 1.392 17 F CB -0.726 38.191 39.000 -0.139 0.000 1.053 17 F HN 0.600 nan 8.300 nan 0.000 0.521 18 N N 0.133 118.926 118.700 0.154 0.000 2.216 18 N HA -0.137 4.604 4.740 0.002 0.000 0.183 18 N C 2.129 177.661 175.510 0.037 0.000 1.017 18 N CA 0.572 53.697 53.050 0.126 0.000 0.861 18 N CB -0.220 38.358 38.487 0.151 0.000 0.986 18 N HN 0.278 nan 8.380 nan 0.000 0.428 19 R N 1.500 122.011 120.500 0.017 0.000 2.115 19 R HA -0.066 4.275 4.340 0.002 0.000 0.230 19 R C 1.938 178.193 176.300 -0.074 0.000 1.111 19 R CA 1.188 57.275 56.100 -0.021 0.000 0.976 19 R CB 0.108 30.393 30.300 -0.026 0.000 0.870 19 R HN 0.310 nan 8.270 nan 0.000 0.445 20 Q N 0.014 119.793 119.800 -0.035 0.000 2.119 20 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 20 Q C 2.047 177.992 176.000 -0.092 0.000 0.972 20 Q CA 1.101 56.882 55.803 -0.036 0.000 0.847 20 Q CB -0.053 28.708 28.738 0.039 0.000 0.903 20 Q HN 0.239 nan 8.270 nan 0.000 0.433 21 L N 0.514 121.675 121.223 -0.102 0.000 2.141 21 L HA -0.052 4.289 4.340 0.002 0.000 0.209 21 L C 2.050 178.632 176.870 -0.479 0.000 1.094 21 L CA 1.751 56.501 54.840 -0.149 0.000 0.763 21 L CB -0.616 41.444 42.059 0.003 0.000 0.908 21 L HN 0.091 nan 8.230 nan 0.000 0.437 22 A N -0.839 121.501 122.820 -0.801 0.000 1.898 22 A HA -0.134 4.187 4.320 0.002 0.000 0.216 22 A C 2.206 179.524 177.584 -0.444 0.000 1.181 22 A CA 1.262 52.428 52.037 -1.451 0.000 0.620 22 A CB -0.451 17.905 19.000 -1.074 0.000 0.819 22 A HN 0.309 nan 8.150 nan 0.000 0.442 23 K N 0.450 120.749 120.400 -0.168 0.000 2.152 23 K HA -0.121 4.200 4.320 0.002 0.000 0.206 23 K C 1.774 178.343 176.600 -0.052 0.000 1.048 23 K CA 1.419 57.688 56.287 -0.029 0.000 0.933 23 K CB -0.253 32.217 32.500 -0.050 0.000 0.721 23 K HN 0.542 nan 8.250 nan 0.000 0.447 24 K N -0.089 120.243 120.400 -0.114 0.000 2.116 24 K HA 0.030 4.351 4.320 0.002 0.000 0.203 24 K C 2.144 178.708 176.600 -0.062 0.000 1.052 24 K CA 0.884 57.128 56.287 -0.071 0.000 0.952 24 K CB -0.011 32.451 32.500 -0.063 0.000 0.729 24 K HN 0.051 nan 8.250 nan 0.000 0.446 25 A N 1.882 124.602 122.820 -0.166 0.000 1.930 25 A HA -0.204 4.117 4.320 0.002 0.000 0.217 25 A C 2.086 179.725 177.584 0.092 0.000 1.175 25 A CA 1.534 53.486 52.037 -0.143 0.000 0.627 25 A CB -0.398 18.231 19.000 -0.618 0.000 0.815 25 A HN 0.427 nan 8.150 nan 0.000 0.443 26 E N 0.042 120.336 120.200 0.157 0.000 2.085 26 E HA -0.216 4.135 4.350 0.002 0.000 0.194 26 E C 1.945 178.566 176.600 0.034 0.000 0.994 26 E CA 2.031 58.480 56.400 0.082 0.000 0.801 26 E CB -0.198 29.516 29.700 0.023 0.000 0.743 26 E HN 0.710 nan 8.360 nan 0.000 0.453 27 T N -1.508 113.066 114.554 0.033 0.000 3.043 27 T HA 0.064 4.415 4.350 0.002 0.000 0.263 27 T C 1.978 176.703 174.700 0.043 0.000 1.094 27 T CA 0.387 62.502 62.100 0.025 0.000 1.127 27 T CB -0.183 68.692 68.868 0.013 0.000 0.905 27 T HN 0.146 nan 8.240 nan 0.000 0.490 28 I N 0.581 121.188 120.570 0.062 0.000 2.394 28 I HA -0.027 4.144 4.170 0.002 0.000 0.251 28 I C 2.312 178.492 176.117 0.104 0.000 1.136 28 I CA 1.220 62.569 61.300 0.082 0.000 1.425 28 I CB -0.246 37.818 38.000 0.108 0.000 1.079 28 I HN 0.254 nan 8.210 nan 0.000 0.425 29 I N 0.012 120.659 120.570 0.128 0.000 2.286 29 I HA -0.074 4.097 4.170 0.002 0.000 0.245 29 I C 1.798 177.959 176.117 0.072 0.000 1.104 29 I CA 0.930 62.309 61.300 0.133 0.000 1.397 29 I CB -0.726 37.378 38.000 0.175 0.000 1.072 29 I HN 0.415 nan 8.210 nan 0.000 0.417 30 G N 1.351 110.180 108.800 0.047 0.000 2.574 30 G HA2 -0.337 3.624 3.960 0.002 0.000 0.286 30 G HA3 -0.337 3.624 3.960 0.002 0.000 0.286 30 G C 0.336 175.244 174.900 0.015 0.000 1.212 30 G CA 0.450 45.565 45.100 0.025 0.000 0.979 30 G HN 0.331 nan 8.290 nan 0.000 0.557 31 D N 1.122 121.530 120.400 0.014 0.000 2.336 31 D HA 0.063 4.704 4.640 0.002 0.000 0.229 31 D C 2.361 178.669 176.300 0.013 0.000 1.061 31 D CA 0.257 54.262 54.000 0.008 0.000 0.875 31 D CB -0.037 40.767 40.800 0.007 0.000 0.904 31 D HN 0.466 nan 8.370 nan 0.000 0.525 32 R N 0.355 120.869 120.500 0.023 0.000 2.280 32 R HA 0.184 4.525 4.340 0.002 0.000 0.207 32 R C 0.679 176.994 176.300 0.026 0.000 1.043 32 R CA 0.405 56.522 56.100 0.027 0.000 1.006 32 R CB 0.355 30.680 30.300 0.042 0.000 0.885 32 R HN -0.005 nan 8.270 nan 0.000 0.467 33 A N -0.549 122.283 122.820 0.020 0.000 2.594 33 A HA 0.510 4.831 4.320 0.002 0.000 0.296 33 A C -1.284 176.289 177.584 -0.018 0.000 1.061 33 A CA -0.754 51.290 52.037 0.011 0.000 0.689 33 A CB 0.942 19.965 19.000 0.037 0.000 1.280 33 A HN 0.120 nan 8.150 nan 0.000 0.406 34 Q N 0.621 120.406 119.800 -0.025 0.000 2.344 34 Q HA 0.558 4.899 4.340 0.002 0.000 0.253 34 Q C -0.422 175.521 176.000 -0.094 0.000 1.050 34 Q CA -0.338 55.438 55.803 -0.046 0.000 0.912 34 Q CB 0.463 29.186 28.738 -0.025 0.000 1.258 34 Q HN 1.458 nan 8.270 nan 0.000 0.443 35 V N 2.371 122.180 119.914 -0.175 0.000 2.465 35 V HA 0.667 4.788 4.120 0.002 0.000 0.279 35 V C 0.484 176.395 176.094 -0.305 0.000 1.045 35 V CA -0.177 61.892 62.300 -0.384 0.000 0.938 35 V CB 1.468 32.850 31.823 -0.735 0.000 0.986 35 V HN 0.901 nan 8.190 nan 0.000 0.467 36 S N 3.643 119.158 115.700 -0.309 0.000 2.634 36 S HA 0.774 5.245 4.470 0.002 0.000 0.296 36 S C -1.601 172.918 174.600 -0.135 0.000 1.104 36 S CA -0.474 57.669 58.200 -0.095 0.000 0.920 36 S CB 1.347 64.542 63.200 -0.008 0.000 1.111 36 S HN 0.465 nan 8.310 nan 0.000 0.493 37 Y N 1.474 121.801 120.300 0.044 0.000 2.364 37 Y HA 0.555 5.106 4.550 0.002 0.000 0.340 37 Y C -0.244 175.763 175.900 0.177 0.000 0.975 37 Y CA -0.785 57.399 58.100 0.139 0.000 1.089 37 Y CB 1.540 40.074 38.460 0.122 0.000 1.192 37 Y HN 0.555 nan 8.280 nan 0.000 0.454 38 L N 3.038 124.468 121.223 0.345 0.000 2.319 38 L HA 0.447 4.789 4.340 0.002 0.000 0.280 38 L C 0.117 177.270 176.870 0.473 0.000 1.099 38 L CA 0.252 55.285 54.840 0.322 0.000 0.828 38 L CB 0.919 43.103 42.059 0.207 0.000 1.150 38 L HN 0.574 nan 8.230 nan 0.000 0.442 39 S N 4.556 120.523 115.700 0.445 0.000 2.457 39 S HA 0.506 4.977 4.470 0.002 0.000 0.289 39 S C -0.459 174.448 174.600 0.512 0.000 1.163 39 S CA -0.347 58.101 58.200 0.414 0.000 1.078 39 S CB 0.246 63.618 63.200 0.287 0.000 0.987 39 S HN 0.636 nan 8.310 nan 0.000 0.482 40 Y N 2.791 123.265 120.300 0.291 0.000 2.892 40 Y HA 0.360 4.911 4.550 0.002 0.000 0.242 40 Y C 0.559 176.622 175.900 0.272 0.000 1.080 40 Y CA -0.834 57.430 58.100 0.273 0.000 1.147 40 Y CB -0.777 37.843 38.460 0.268 0.000 1.229 40 Y HN 0.561 nan 8.280 nan 0.000 0.633 41 D N 0.149 120.517 120.400 -0.053 0.000 2.347 41 D HA -0.050 4.591 4.640 0.002 0.000 0.215 41 D C 1.076 177.264 176.300 -0.187 0.000 0.976 41 D CA 0.400 54.179 54.000 -0.369 0.000 0.884 41 D CB 0.151 40.598 40.800 -0.589 0.000 0.915 41 D HN 0.294 nan 8.370 nan 0.000 0.526 42 R N 0.633 121.123 120.500 -0.016 0.000 2.507 42 R HA 0.237 4.578 4.340 0.002 0.000 0.298 42 R C -0.158 176.163 176.300 0.036 0.000 0.999 42 R CA -0.308 55.806 56.100 0.023 0.000 1.082 42 R CB 0.761 31.103 30.300 0.069 0.000 1.246 42 R HN 0.067 nan 8.270 nan 0.000 0.553 43 V N 5.532 125.488 119.914 0.071 0.000 2.446 43 V HA 0.089 4.210 4.120 0.002 0.000 0.276 43 V C -1.540 174.569 176.094 0.025 0.000 1.030 43 V CA -1.098 61.208 62.300 0.009 0.000 1.033 43 V CB 0.916 32.857 31.823 0.197 0.000 0.993 43 V HN 0.114 nan 8.190 nan 0.000 0.477 44 P HA 0.020 nan 4.420 nan 0.000 0.270 44 P C -0.377 177.172 177.300 0.415 0.000 1.223 44 P CA -0.400 62.746 63.100 0.077 0.000 0.785 44 P CB 0.534 32.181 31.700 -0.089 0.000 0.923 45 F N 2.126 122.224 119.950 0.247 0.000 2.578 45 F HA 0.119 4.647 4.527 0.002 0.000 0.376 45 F C 0.416 176.419 175.800 0.340 0.000 1.085 45 F CA -0.313 57.850 58.000 0.273 0.000 1.260 45 F CB -0.174 38.922 39.000 0.160 0.000 1.095 45 F HN 0.151 nan 8.300 nan 0.000 0.573 46 F N 7.460 127.173 119.950 -0.395 0.000 2.590 46 F HA 0.054 4.582 4.527 0.002 0.000 0.389 46 F C 0.908 176.497 175.800 -0.351 0.000 1.049 46 F CA 0.018 57.654 58.000 -0.607 0.000 1.199 46 F CB 0.254 38.695 39.000 -0.933 0.000 1.058 46 F HN 0.581 nan 8.300 nan 0.000 0.556 47 N N 3.024 121.290 118.700 -0.724 0.000 2.170 47 N HA 0.054 4.795 4.740 0.002 0.000 0.222 47 N C -0.076 175.197 175.510 -0.394 0.000 1.218 47 N CA -0.032 52.837 53.050 -0.303 0.000 0.889 47 N CB 0.141 38.632 38.487 0.006 0.000 1.083 47 N HN 0.661 nan 8.380 nan 0.000 0.520 48 Q N -0.394 118.893 119.800 -0.856 0.000 2.481 48 Q HA -0.219 4.122 4.340 0.002 0.000 0.258 48 Q C -1.348 174.524 176.000 -0.212 0.000 0.961 48 Q CA 1.485 57.043 55.803 -0.409 0.000 1.121 48 Q CB -1.986 26.690 28.738 -0.105 0.000 1.503 48 Q HN 0.693 nan 8.270 nan 0.000 0.544 49 D N -0.627 119.653 120.400 -0.199 0.000 2.308 49 D HA 0.355 4.996 4.640 0.002 0.000 0.242 49 D C 1.098 177.447 176.300 0.082 0.000 1.059 49 D CA -0.408 53.583 54.000 -0.015 0.000 0.830 49 D CB 0.830 41.647 40.800 0.028 0.000 1.161 49 D HN 0.221 nan 8.370 nan 0.000 0.494 50 L N 1.295 122.566 121.223 0.080 0.000 2.395 50 L HA 0.211 4.552 4.340 0.002 0.000 0.218 50 L C 1.624 178.555 176.870 0.102 0.000 1.130 50 L CA 1.026 55.936 54.840 0.116 0.000 0.826 50 L CB -0.771 41.339 42.059 0.085 0.000 0.941 50 L HN 0.408 nan 8.230 nan 0.000 0.451 51 E N 1.520 121.768 120.200 0.079 0.000 2.046 51 E HA -0.124 4.227 4.350 0.002 0.000 0.190 51 E C 2.267 178.899 176.600 0.054 0.000 0.982 51 E CA 1.812 58.247 56.400 0.058 0.000 0.800 51 E CB -1.712 28.016 29.700 0.048 0.000 0.756 51 E HN 0.660 nan 8.360 nan 0.000 0.449 52 T N -0.194 114.403 114.554 0.072 0.000 2.996 52 T HA -0.081 4.270 4.350 0.002 0.000 0.271 52 T C 2.300 176.885 174.700 -0.190 0.000 1.126 52 T CA 1.806 63.912 62.100 0.010 0.000 1.103 52 T CB -0.646 68.289 68.868 0.113 0.000 0.870 52 T HN 0.308 nan 8.240 nan 0.000 0.528 53 S N 0.460 116.142 115.700 -0.030 0.000 2.368 53 S HA -0.064 4.407 4.470 0.002 0.000 0.225 53 S C 2.122 176.682 174.600 -0.067 0.000 1.030 53 S CA 1.643 59.828 58.200 -0.025 0.000 0.999 53 S CB -0.284 63.012 63.200 0.160 0.000 0.844 53 S HN 0.691 nan 8.310 nan 0.000 0.459 54 V N 0.152 120.058 119.914 -0.013 0.000 3.646 54 V HA 0.225 4.346 4.120 0.002 0.000 0.277 54 V C 0.690 176.776 176.094 -0.013 0.000 1.274 54 V CA 0.015 62.311 62.300 -0.006 0.000 1.164 54 V CB -1.793 30.033 31.823 0.005 0.000 0.926 54 V HN 0.496 nan 8.190 nan 0.000 0.442 55 H N 3.094 122.078 119.070 -0.143 0.000 3.064 55 H HA 0.091 4.648 4.556 0.002 0.000 0.329 55 H C -0.792 174.475 175.328 -0.102 0.000 1.020 55 H CA -0.313 55.655 56.048 -0.133 0.000 1.402 55 H CB 1.033 30.670 29.762 -0.209 0.000 1.379 55 H HN 0.096 nan 8.280 nan 0.000 0.594 56 P HA -0.271 nan 4.420 nan 0.000 0.216 56 P C 1.076 178.401 177.300 0.040 0.000 1.157 56 P CA 1.970 64.960 63.100 -0.183 0.000 0.880 56 P CB 0.257 31.782 31.700 -0.291 0.000 0.791 57 E N -0.473 119.861 120.200 0.222 0.000 2.204 57 E HA -0.088 4.263 4.350 0.002 0.000 0.194 57 E C 1.917 178.655 176.600 0.230 0.000 0.989 57 E CA 0.645 57.221 56.400 0.294 0.000 0.824 57 E CB -0.362 29.535 29.700 0.329 0.000 0.756 57 E HN -0.018 nan 8.360 nan 0.000 0.477 58 V N 0.372 120.374 119.914 0.147 0.000 2.407 58 V HA -0.108 4.013 4.120 0.002 0.000 0.245 58 V C 2.268 178.371 176.094 0.015 0.000 1.041 58 V CA 1.488 63.750 62.300 -0.063 0.000 1.040 58 V CB -0.477 31.113 31.823 -0.389 0.000 0.671 58 V HN 0.416 nan 8.190 nan 0.000 0.455 59 A N -0.076 122.769 122.820 0.043 0.000 1.933 59 A HA -0.286 4.035 4.320 0.002 0.000 0.218 59 A C 2.109 179.745 177.584 0.088 0.000 1.175 59 A CA 2.262 54.330 52.037 0.052 0.000 0.628 59 A CB -0.810 18.213 19.000 0.039 0.000 0.814 59 A HN 0.755 nan 8.150 nan 0.000 0.444 60 H N 0.312 119.400 119.070 0.030 0.000 2.290 60 H HA -0.015 4.542 4.556 0.002 0.000 0.298 60 H C 2.121 177.484 175.328 0.058 0.000 1.087 60 H CA 2.252 58.325 56.048 0.043 0.000 1.291 60 H CB -0.459 29.335 29.762 0.053 0.000 1.369 60 H HN 0.347 nan 8.280 nan 0.000 0.492 61 A N 0.728 123.469 122.820 -0.132 0.000 1.940 61 A HA -0.187 4.134 4.320 0.002 0.000 0.219 61 A C 2.522 180.048 177.584 -0.096 0.000 1.176 61 A CA 1.726 53.664 52.037 -0.165 0.000 0.631 61 A CB -0.749 18.255 19.000 0.006 0.000 0.814 61 A HN 0.529 nan 8.150 nan 0.000 0.446 62 R N -0.527 119.957 120.500 -0.027 0.000 2.081 62 R HA -0.153 4.188 4.340 0.002 0.000 0.235 62 R C 2.064 178.356 176.300 -0.014 0.000 1.131 62 R CA 1.793 57.895 56.100 0.002 0.000 0.960 62 R CB -0.223 30.098 30.300 0.035 0.000 0.856 62 R HN 0.626 nan 8.270 nan 0.000 0.436 63 E N -0.132 120.054 120.200 -0.022 0.000 2.106 63 E HA -0.156 4.195 4.350 0.002 0.000 0.192 63 E C 1.897 178.475 176.600 -0.036 0.000 0.984 63 E CA 1.089 57.481 56.400 -0.012 0.000 0.806 63 E CB 0.169 29.880 29.700 0.017 0.000 0.750 63 E HN 0.275 nan 8.360 nan 0.000 0.458 64 E N 0.026 120.165 120.200 -0.102 0.000 2.077 64 E HA -0.142 4.209 4.350 0.002 0.000 0.193 64 E C 2.214 178.787 176.600 -0.045 0.000 0.989 64 E CA 0.812 57.154 56.400 -0.096 0.000 0.800 64 E CB -0.105 29.474 29.700 -0.201 0.000 0.746 64 E HN 0.160 nan 8.360 nan 0.000 0.452 65 V N 1.212 121.101 119.914 -0.041 0.000 2.427 65 V HA -0.240 3.881 4.120 0.002 0.000 0.248 65 V C 2.571 178.661 176.094 -0.007 0.000 1.051 65 V CA 1.757 64.047 62.300 -0.016 0.000 1.048 65 V CB -0.431 31.386 31.823 -0.011 0.000 0.666 65 V HN 0.256 nan 8.190 nan 0.000 0.456 66 Q N -0.533 119.263 119.800 -0.007 0.000 2.167 66 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 66 Q C 2.224 178.224 176.000 -0.001 0.000 0.970 66 Q CA 1.380 57.183 55.803 -0.001 0.000 0.855 66 Q CB 0.080 28.820 28.738 0.004 0.000 0.911 66 Q HN 0.579 nan 8.270 nan 0.000 0.438 67 E N 0.446 120.645 120.200 -0.002 0.000 2.107 67 E HA 0.006 4.357 4.350 0.002 0.000 0.191 67 E C 0.485 177.086 176.600 0.002 0.000 0.982 67 E CA 0.695 57.096 56.400 0.002 0.000 0.809 67 E CB -0.343 29.359 29.700 0.004 0.000 0.756 67 E HN 0.382 nan 8.360 nan 0.000 0.459 68 A N 1.710 124.532 122.820 0.003 0.000 2.448 68 A HA -0.004 4.317 4.320 0.002 0.000 0.239 68 A C 0.743 178.329 177.584 0.005 0.000 1.080 68 A CA 0.148 52.190 52.037 0.009 0.000 0.779 68 A CB 0.288 19.300 19.000 0.020 0.000 1.026 68 A HN -0.034 nan 8.150 nan 0.000 0.499 69 D N -0.242 120.162 120.400 0.007 0.000 2.324 69 D HA 0.354 4.995 4.640 0.002 0.000 0.212 69 D C 0.586 176.878 176.300 -0.013 0.000 0.984 69 D CA 1.549 55.545 54.000 -0.007 0.000 0.885 69 D CB 0.483 41.279 40.800 -0.007 0.000 0.996 69 D HN 0.709 nan 8.370 nan 0.000 0.505 70 A N 0.173 122.998 122.820 0.009 0.000 2.602 70 A HA 0.686 5.008 4.320 0.002 0.000 0.290 70 A C -1.452 176.161 177.584 0.047 0.000 1.114 70 A CA -0.567 51.471 52.037 0.001 0.000 0.683 70 A CB 1.524 20.514 19.000 -0.017 0.000 1.281 70 A HN -0.012 nan 8.150 nan 0.000 0.416 71 I N 0.298 120.882 120.570 0.024 0.000 2.545 71 I HA 0.404 4.575 4.170 0.002 0.000 0.292 71 I C -1.467 174.678 176.117 0.047 0.000 1.040 71 I CA -0.370 60.971 61.300 0.067 0.000 1.068 71 I CB 2.108 40.119 38.000 0.018 0.000 1.251 71 I HN 0.726 nan 8.210 nan 0.000 0.424 72 W N 7.709 128.943 121.300 -0.110 0.000 2.499 72 W HA 0.560 5.221 4.660 0.001 0.000 0.320 72 W C -1.373 174.833 176.519 -0.523 0.000 1.010 72 W CA -1.154 55.954 57.345 -0.394 0.000 1.267 72 W CB 1.207 30.339 29.460 -0.546 0.000 1.316 72 W HN 0.255 nan 8.180 nan 0.000 0.431 73 I N 6.457 126.961 120.570 -0.110 0.000 2.353 73 I HA 0.269 4.440 4.170 0.002 0.000 0.293 73 I C -0.723 175.103 176.117 -0.485 0.000 0.992 73 I CA -0.635 60.522 61.300 -0.237 0.000 1.268 73 I CB 0.754 38.565 38.000 -0.315 0.000 1.387 73 I HN 0.087 nan 8.210 nan 0.000 0.478 74 F N 4.865 124.760 119.950 -0.091 0.000 2.382 74 F HA 0.435 4.963 4.527 0.001 0.000 0.361 74 F C 0.343 176.137 175.800 -0.009 0.000 1.109 74 F CA -0.410 57.538 58.000 -0.087 0.000 1.031 74 F CB 1.640 40.530 39.000 -0.183 0.000 1.234 74 F HN 0.391 nan 8.300 nan 0.000 0.445 75 S N 5.240 121.016 115.700 0.126 0.000 2.564 75 S HA 0.735 5.206 4.470 0.002 0.000 0.274 75 S C -3.106 171.579 174.600 0.142 0.000 1.124 75 S CA -1.595 56.685 58.200 0.134 0.000 0.869 75 S CB 2.633 65.922 63.200 0.148 0.000 1.105 75 S HN 0.210 nan 8.310 nan 0.000 0.472 76 P HA 0.472 nan 4.420 nan 0.000 0.302 76 P C -1.070 176.267 177.300 0.061 0.000 1.307 76 P CA -0.580 62.589 63.100 0.114 0.000 0.754 76 P CB 0.643 32.450 31.700 0.179 0.000 1.298 77 V N 0.400 120.359 119.914 0.074 0.000 2.567 77 V HA 0.225 4.346 4.120 0.002 0.000 0.298 77 V C -1.052 175.134 176.094 0.153 0.000 1.047 77 V CA -0.577 61.732 62.300 0.015 0.000 0.880 77 V CB 1.128 32.916 31.823 -0.058 0.000 1.009 77 V HN 0.295 nan 8.190 nan 0.000 0.429 78 Y N 5.429 125.699 120.300 -0.051 0.000 2.504 78 Y HA 0.370 4.921 4.550 0.002 0.000 0.351 78 Y C 1.223 177.082 175.900 -0.068 0.000 0.988 78 Y CA -1.318 56.754 58.100 -0.047 0.000 1.239 78 Y CB -0.123 38.334 38.460 -0.005 0.000 1.128 78 Y HN 0.773 nan 8.280 nan 0.000 0.525 79 N N 3.434 122.141 118.700 0.013 0.000 2.705 79 N HA -0.286 4.455 4.740 0.002 0.000 0.255 79 N C -0.588 174.965 175.510 0.071 0.000 1.008 79 N CA 1.101 54.138 53.050 -0.022 0.000 0.742 79 N CB -1.676 36.859 38.487 0.080 0.000 0.906 79 N HN 0.824 nan 8.380 nan 0.000 0.541 80 Y N -4.764 115.557 120.300 0.036 0.000 4.177 80 Y HA -0.296 4.255 4.550 0.002 0.000 0.227 80 Y C 0.857 176.736 175.900 -0.035 0.000 1.154 80 Y CA 1.008 59.103 58.100 -0.008 0.000 1.887 80 Y CB -1.782 36.669 38.460 -0.015 0.000 1.594 80 Y HN 0.577 nan 8.280 nan 0.000 0.668 81 A N -0.566 122.280 122.820 0.043 0.000 2.515 81 A HA 0.791 5.112 4.320 0.002 0.000 0.296 81 A C -0.082 177.411 177.584 -0.151 0.000 1.094 81 A CA -0.920 51.092 52.037 -0.042 0.000 0.718 81 A CB 1.060 20.057 19.000 -0.005 0.000 1.307 81 A HN 0.229 nan 8.150 nan 0.000 0.408 82 I N 2.005 122.407 120.570 -0.280 0.000 2.752 82 I HA 0.055 4.227 4.170 0.002 0.000 0.289 82 I C -1.899 174.027 176.117 -0.317 0.000 1.197 82 I CA -0.814 60.245 61.300 -0.403 0.000 1.432 82 I CB 0.441 38.132 38.000 -0.516 0.000 1.359 82 I HN 0.383 nan 8.210 nan 0.000 0.571 83 P HA -0.046 nan 4.420 nan 0.000 0.264 83 P C 0.953 178.113 177.300 -0.234 0.000 1.183 83 P CA 0.223 62.894 63.100 -0.715 0.000 0.763 83 P CB 0.686 31.934 31.700 -0.753 0.000 0.807 84 G N 4.795 113.568 108.800 -0.045 0.000 2.529 84 G HA2 -0.227 3.734 3.960 0.002 0.000 0.219 84 G HA3 -0.227 3.734 3.960 0.002 0.000 0.219 84 G C -0.959 174.030 174.900 0.148 0.000 1.177 84 G CA 0.945 46.113 45.100 0.113 0.000 0.773 84 G HN 0.458 nan 8.290 nan 0.000 0.573 85 P HA -0.023 nan 4.420 nan 0.000 0.216 85 P C 2.041 179.544 177.300 0.338 0.000 1.150 85 P CA 0.796 64.104 63.100 0.347 0.000 0.837 85 P CB -0.036 31.904 31.700 0.401 0.000 0.786 86 V N -0.038 119.985 119.914 0.182 0.000 2.379 86 V HA -0.182 3.939 4.120 0.002 0.000 0.245 86 V C 2.446 178.569 176.094 0.047 0.000 1.044 86 V CA 1.701 64.060 62.300 0.099 0.000 1.036 86 V CB -0.918 30.954 31.823 0.081 0.000 0.664 86 V HN 0.060 nan 8.190 nan 0.000 0.453 87 K N 1.535 121.942 120.400 0.012 0.000 2.097 87 K HA -0.177 4.144 4.320 0.002 0.000 0.205 87 K C 1.848 178.424 176.600 -0.041 0.000 1.050 87 K CA 1.973 58.236 56.287 -0.040 0.000 0.938 87 K CB -0.685 31.768 32.500 -0.077 0.000 0.718 87 K HN 0.467 nan 8.250 nan 0.000 0.442 88 N N 0.072 118.787 118.700 0.025 0.000 2.120 88 N HA -0.132 4.610 4.740 0.002 0.000 0.188 88 N C 1.703 177.294 175.510 0.135 0.000 1.024 88 N CA 1.253 54.320 53.050 0.027 0.000 0.852 88 N CB -0.194 38.379 38.487 0.143 0.000 1.003 88 N HN 0.250 nan 8.380 nan 0.000 0.424 89 L N 0.203 121.540 121.223 0.190 0.000 2.042 89 L HA -0.138 4.203 4.340 0.002 0.000 0.210 89 L C 1.841 178.787 176.870 0.127 0.000 1.076 89 L CA 1.331 56.290 54.840 0.198 0.000 0.749 89 L CB -0.340 41.718 42.059 -0.002 0.000 0.893 89 L HN 0.352 nan 8.230 nan 0.000 0.432 90 L N -0.683 120.556 121.223 0.026 0.000 2.201 90 L HA -0.204 4.137 4.340 0.002 0.000 0.212 90 L C 2.127 178.948 176.870 -0.080 0.000 1.105 90 L CA 0.662 55.496 54.840 -0.010 0.000 0.775 90 L CB -0.561 41.486 42.059 -0.019 0.000 0.913 90 L HN 0.267 nan 8.230 nan 0.000 0.440 91 D N -0.476 119.799 120.400 -0.208 0.000 2.117 91 D HA -0.196 4.445 4.640 0.002 0.000 0.197 91 D C 1.937 177.969 176.300 -0.446 0.000 0.987 91 D CA 1.367 55.031 54.000 -0.560 0.000 0.829 91 D CB -0.149 40.047 40.800 -1.007 0.000 0.961 91 D HN 0.348 nan 8.370 nan 0.000 0.460 92 W N 0.882 122.162 121.300 -0.033 0.000 2.407 92 W HA 0.045 4.706 4.660 0.002 0.000 0.305 92 W C 2.341 178.905 176.519 0.076 0.000 1.196 92 W CA 0.158 57.598 57.345 0.158 0.000 1.311 92 W CB -0.413 29.157 29.460 0.184 0.000 1.135 92 W HN -0.088 nan 8.180 nan 0.000 0.514 93 L N 0.583 121.969 121.223 0.272 0.000 2.275 93 L HA -0.156 4.185 4.340 0.002 0.000 0.215 93 L C 2.343 179.265 176.870 0.086 0.000 1.119 93 L CA 1.353 56.284 54.840 0.151 0.000 0.790 93 L CB -0.884 41.228 42.059 0.088 0.000 0.919 93 L HN 0.023 nan 8.230 nan 0.000 0.443 94 S N -1.632 114.093 115.700 0.042 0.000 2.562 94 S HA 0.068 4.540 4.470 0.002 0.000 0.221 94 S C 1.024 175.629 174.600 0.009 0.000 0.975 94 S CA -0.313 57.885 58.200 -0.004 0.000 0.918 94 S CB -0.111 63.056 63.200 -0.056 0.000 0.772 94 S HN 0.168 nan 8.310 nan 0.000 0.531 95 R N 3.380 123.921 120.500 0.069 0.000 2.643 95 R HA 0.249 4.590 4.340 0.002 0.000 0.270 95 R C 0.689 177.038 176.300 0.081 0.000 1.061 95 R CA 0.088 56.248 56.100 0.100 0.000 1.107 95 R CB 0.302 30.732 30.300 0.218 0.000 0.999 95 R HN 0.553 nan 8.270 nan 0.000 0.460 96 S N 1.477 117.213 115.700 0.060 0.000 2.562 96 S HA 0.023 4.494 4.470 0.002 0.000 0.281 96 S C 1.420 176.056 174.600 0.060 0.000 1.333 96 S CA -0.560 57.666 58.200 0.044 0.000 1.052 96 S CB 0.624 63.841 63.200 0.029 0.000 0.884 96 S HN 0.504 nan 8.310 nan 0.000 0.506 97 L N 1.413 122.663 121.223 0.046 0.000 2.131 97 L HA 0.089 4.430 4.340 0.002 0.000 0.210 97 L C 1.161 178.058 176.870 0.045 0.000 1.092 97 L CA 1.454 56.323 54.840 0.048 0.000 0.759 97 L CB -0.364 41.715 42.059 0.034 0.000 0.903 97 L HN 0.779 nan 8.230 nan 0.000 0.435 98 D N -0.686 119.736 120.400 0.037 0.000 2.479 98 D HA 0.085 4.726 4.640 0.002 0.000 0.218 98 D C 1.345 177.668 176.300 0.038 0.000 1.131 98 D CA 0.019 54.039 54.000 0.033 0.000 0.916 98 D CB 0.563 41.376 40.800 0.023 0.000 1.022 98 D HN 0.021 nan 8.370 nan 0.000 0.515 99 L N 2.350 123.600 121.223 0.046 0.000 2.030 99 L HA -0.304 4.037 4.340 0.002 0.000 0.222 99 L C 2.122 179.016 176.870 0.040 0.000 1.082 99 L CA 1.931 56.801 54.840 0.051 0.000 0.785 99 L CB -0.537 41.552 42.059 0.049 0.000 0.895 99 L HN 0.436 nan 8.230 nan 0.000 0.439 100 S N -1.855 113.864 115.700 0.031 0.000 2.851 100 S HA -0.019 4.452 4.470 0.002 0.000 0.227 100 S C 0.214 174.827 174.600 0.021 0.000 0.958 100 S CA 0.283 58.498 58.200 0.025 0.000 0.990 100 S CB -0.249 62.964 63.200 0.021 0.000 0.790 100 S HN 0.479 nan 8.310 nan 0.000 0.509 101 D N 0.772 121.186 120.400 0.023 0.000 2.826 101 D HA 0.230 4.871 4.640 0.002 0.000 0.239 101 D C -2.098 174.213 176.300 0.018 0.000 1.329 101 D CA -1.385 52.625 54.000 0.017 0.000 0.854 101 D CB 1.224 42.032 40.800 0.013 0.000 1.494 101 D HN 0.020 nan 8.370 nan 0.000 0.540 102 P HA -0.099 nan 4.420 nan 0.000 0.226 102 P C 1.148 178.454 177.300 0.009 0.000 1.146 102 P CA 0.770 63.883 63.100 0.023 0.000 0.773 102 P CB 0.402 32.117 31.700 0.026 0.000 0.772 103 T N -1.179 113.376 114.554 0.003 0.000 3.067 103 T HA 0.177 4.528 4.350 0.002 0.000 0.257 103 T C 1.164 175.856 174.700 -0.013 0.000 1.105 103 T CA 0.366 62.461 62.100 -0.009 0.000 1.104 103 T CB -0.451 68.412 68.868 -0.008 0.000 0.925 103 T HN 0.124 nan 8.240 nan 0.000 0.498 104 G N 2.783 111.581 108.800 -0.004 0.000 2.684 104 G HA2 0.400 4.361 3.960 0.002 0.000 0.255 104 G HA3 0.400 4.361 3.960 0.002 0.000 0.255 104 G C -2.441 172.454 174.900 -0.009 0.000 1.219 104 G CA -0.900 44.197 45.100 -0.004 0.000 0.901 104 G HN 0.173 nan 8.290 nan 0.000 0.548 105 P HA 0.211 nan 4.420 nan 0.000 0.277 105 P C -0.068 177.232 177.300 0.001 0.000 1.240 105 P CA -0.274 62.819 63.100 -0.013 0.000 0.798 105 P CB 1.529 33.221 31.700 -0.014 0.000 0.979 106 S N -0.013 115.687 115.700 -0.001 0.000 2.758 106 S HA 0.251 4.722 4.470 0.002 0.000 0.292 106 S C 1.484 176.092 174.600 0.014 0.000 1.131 106 S CA -0.281 57.928 58.200 0.016 0.000 0.997 106 S CB 0.324 63.534 63.200 0.016 0.000 1.111 106 S HN 0.349 nan 8.310 nan 0.000 0.552 107 V N -0.908 119.020 119.914 0.024 0.000 2.720 107 V HA -0.039 4.082 4.120 0.002 0.000 0.256 107 V C 1.702 177.801 176.094 0.009 0.000 1.082 107 V CA 1.346 63.657 62.300 0.017 0.000 1.101 107 V CB -1.423 30.414 31.823 0.022 0.000 0.693 107 V HN 0.754 nan 8.190 nan 0.000 0.479 108 L N -0.224 121.004 121.223 0.007 0.000 2.610 108 L HA 0.140 4.481 4.340 0.002 0.000 0.232 108 L C 1.354 178.221 176.870 -0.006 0.000 1.149 108 L CA 0.110 54.950 54.840 0.001 0.000 0.872 108 L CB -0.520 41.538 42.059 -0.001 0.000 0.992 108 L HN 0.361 nan 8.230 nan 0.000 0.447 109 Q N 1.748 121.543 119.800 -0.008 0.000 2.256 109 Q HA -0.092 4.249 4.340 0.002 0.000 0.281 109 Q C 0.062 176.060 176.000 -0.004 0.000 1.162 109 Q CA 0.674 56.469 55.803 -0.013 0.000 0.943 109 Q CB -0.371 28.359 28.738 -0.014 0.000 1.195 109 Q HN 0.184 nan 8.270 nan 0.000 0.403 110 D N 2.122 122.525 120.400 0.004 0.000 3.041 110 D HA -0.165 4.476 4.640 0.002 0.000 0.220 110 D C -0.828 175.489 176.300 0.028 0.000 1.157 110 D CA 0.641 54.658 54.000 0.028 0.000 0.876 110 D CB -0.321 40.491 40.800 0.019 0.000 1.107 110 D HN 0.480 nan 8.370 nan 0.000 0.422 111 K N 0.561 120.971 120.400 0.017 0.000 2.379 111 K HA 0.309 4.630 4.320 0.002 0.000 0.284 111 K C 0.998 177.606 176.600 0.014 0.000 1.044 111 K CA -0.335 55.954 56.287 0.003 0.000 0.974 111 K CB 0.626 33.125 32.500 -0.002 0.000 0.962 111 K HN 0.279 nan 8.250 nan 0.000 0.474 112 I N 2.382 122.939 120.570 -0.021 0.000 2.648 112 I HA 0.016 4.187 4.170 0.002 0.000 0.284 112 I C 0.480 176.566 176.117 -0.052 0.000 1.153 112 I CA 0.074 61.350 61.300 -0.039 0.000 1.426 112 I CB 0.637 38.560 38.000 -0.129 0.000 1.381 112 I HN 0.145 nan 8.210 nan 0.000 0.571 113 V N 5.389 125.262 119.914 -0.068 0.000 3.120 113 V HA 0.658 4.779 4.120 0.002 0.000 0.303 113 V C -0.767 175.172 176.094 -0.258 0.000 1.238 113 V CA -0.048 62.164 62.300 -0.146 0.000 1.008 113 V CB 2.651 34.413 31.823 -0.103 0.000 1.064 113 V HN 0.851 nan 8.190 nan 0.000 0.434 114 T N 3.206 117.501 114.554 -0.431 0.000 2.816 114 T HA 0.808 5.159 4.350 0.002 0.000 0.299 114 T C -1.819 172.492 174.700 -0.647 0.000 1.230 114 T CA -0.235 61.506 62.100 -0.598 0.000 1.007 114 T CB 1.789 70.142 68.868 -0.858 0.000 1.289 114 T HN 0.876 nan 8.240 nan 0.000 0.508 115 V N 1.739 121.304 119.914 -0.582 0.000 2.925 115 V HA 0.794 4.915 4.120 0.002 0.000 0.311 115 V C -0.569 175.358 176.094 -0.279 0.000 1.104 115 V CA -0.762 61.272 62.300 -0.443 0.000 0.954 115 V CB 2.263 33.794 31.823 -0.487 0.000 1.022 115 V HN 0.953 nan 8.190 nan 0.000 0.427 116 S N 1.306 116.937 115.700 -0.116 0.000 2.570 116 S HA 0.824 5.296 4.470 0.002 0.000 0.286 116 S C -0.787 173.960 174.600 0.244 0.000 1.099 116 S CA -0.626 57.635 58.200 0.102 0.000 0.913 116 S CB 2.055 65.334 63.200 0.133 0.000 1.085 116 S HN 0.730 nan 8.310 nan 0.000 0.480 117 S N 1.128 117.061 115.700 0.389 0.000 2.572 117 S HA 0.465 4.936 4.470 0.002 0.000 0.274 117 S C -1.134 173.573 174.600 0.178 0.000 1.150 117 S CA -0.554 57.801 58.200 0.258 0.000 0.944 117 S CB 1.552 64.844 63.200 0.153 0.000 1.071 117 S HN 0.462 nan 8.310 nan 0.000 0.479 118 V N 2.982 122.985 119.914 0.149 0.000 2.318 118 V HA 0.832 4.953 4.120 0.002 0.000 0.271 118 V C 0.087 176.237 176.094 0.093 0.000 1.030 118 V CA 0.053 62.422 62.300 0.114 0.000 0.844 118 V CB 0.207 32.111 31.823 0.135 0.000 1.015 118 V HN 1.019 nan 8.190 nan 0.000 0.460 119 A N 4.601 127.452 122.820 0.053 0.000 2.583 119 A HA 0.655 4.977 4.320 0.002 0.000 0.298 119 A C -1.078 176.516 177.584 0.017 0.000 1.055 119 A CA -0.844 51.214 52.037 0.035 0.000 0.714 119 A CB 1.178 20.175 19.000 -0.005 0.000 1.277 119 A HN 0.610 nan 8.150 nan 0.000 0.406 120 N N 1.220 119.938 118.700 0.031 0.000 2.817 120 N HA 0.518 5.259 4.740 0.002 0.000 0.234 120 N C 0.280 175.811 175.510 0.036 0.000 1.066 120 N CA 0.533 53.605 53.050 0.037 0.000 0.926 120 N CB 1.587 40.109 38.487 0.059 0.000 1.176 120 N HN 0.941 nan 8.380 nan 0.000 0.506 121 G N -0.607 108.220 108.800 0.046 0.000 2.820 121 G HA2 0.605 4.566 3.960 0.002 0.000 0.291 121 G HA3 0.605 4.566 3.960 0.002 0.000 0.291 121 G C 0.748 175.742 174.900 0.156 0.000 1.323 121 G CA -0.394 44.788 45.100 0.137 0.000 1.055 121 G HN 0.399 nan 8.290 nan 0.000 0.520 122 A N -0.299 122.652 122.820 0.220 0.000 1.841 122 A HA 0.252 4.573 4.320 0.002 0.000 0.216 122 A C 1.528 179.150 177.584 0.063 0.000 1.199 122 A CA 2.344 54.440 52.037 0.098 0.000 0.621 122 A CB -0.904 18.109 19.000 0.022 0.000 0.835 122 A HN 1.771 nan 8.150 nan 0.000 0.445 123 S N -3.163 112.570 115.700 0.055 0.000 2.564 123 S HA 0.561 5.032 4.470 0.002 0.000 0.274 123 S C -2.337 172.289 174.600 0.044 0.000 1.124 123 S CA -0.943 57.284 58.200 0.044 0.000 0.869 123 S CB 1.873 65.091 63.200 0.029 0.000 1.105 123 S HN 0.052 nan 8.310 nan 0.000 0.472 124 P HA -0.147 nan 4.420 nan 0.000 0.216 124 P C 1.711 179.116 177.300 0.174 0.000 1.154 124 P CA 2.553 65.739 63.100 0.143 0.000 0.865 124 P CB -0.476 31.368 31.700 0.240 0.000 0.789 125 E N 0.455 120.735 120.200 0.132 0.000 2.021 125 E HA -0.286 4.065 4.350 0.002 0.000 0.200 125 E C 2.226 178.873 176.600 0.077 0.000 1.015 125 E CA 2.422 58.889 56.400 0.112 0.000 0.824 125 E CB -2.002 27.733 29.700 0.059 0.000 0.762 125 E HN 0.451 nan 8.360 nan 0.000 0.454 126 E N 0.078 120.295 120.200 0.029 0.000 2.265 126 E HA 0.057 4.408 4.350 0.002 0.000 0.196 126 E C 2.329 178.965 176.600 0.060 0.000 0.996 126 E CA 1.200 57.603 56.400 0.006 0.000 0.832 126 E CB -0.842 28.811 29.700 -0.079 0.000 0.756 126 E HN 0.429 nan 8.360 nan 0.000 0.491 127 V N -0.560 119.341 119.914 -0.023 0.000 2.239 127 V HA -0.069 4.052 4.120 0.002 0.000 0.242 127 V C 1.916 177.881 176.094 -0.215 0.000 1.038 127 V CA 1.539 63.716 62.300 -0.204 0.000 1.002 127 V CB -0.510 30.970 31.823 -0.572 0.000 0.641 127 V HN 0.650 nan 8.190 nan 0.000 0.449 128 F N 0.385 120.410 119.950 0.125 0.000 2.693 128 F HA 0.168 4.695 4.527 0.001 0.000 0.303 128 F C 2.000 177.864 175.800 0.106 0.000 1.143 128 F CA 0.074 58.160 58.000 0.144 0.000 1.389 128 F CB -0.753 38.300 39.000 0.090 0.000 1.060 128 F HN 0.231 nan 8.300 nan 0.000 0.535 129 E N 1.012 121.318 120.200 0.175 0.000 2.031 129 E HA -0.241 4.111 4.350 0.002 0.000 0.193 129 E C 1.350 177.986 176.600 0.061 0.000 0.994 129 E CA 1.888 58.346 56.400 0.098 0.000 0.800 129 E CB -0.001 29.724 29.700 0.040 0.000 0.752 129 E HN 0.297 nan 8.360 nan 0.000 0.447 130 D N -0.776 119.630 120.400 0.009 0.000 2.104 130 D HA -0.177 4.464 4.640 0.002 0.000 0.194 130 D C 1.742 177.999 176.300 -0.073 0.000 0.994 130 D CA 1.236 55.183 54.000 -0.088 0.000 0.830 130 D CB -0.235 40.443 40.800 -0.204 0.000 0.959 130 D HN 0.265 nan 8.370 nan 0.000 0.452 131 Y N 0.615 120.941 120.300 0.043 0.000 2.181 131 Y HA -0.032 4.519 4.550 0.002 0.000 0.288 131 Y C 2.353 178.264 175.900 0.018 0.000 1.146 131 Y CA 0.984 59.105 58.100 0.034 0.000 1.164 131 Y CB -0.145 38.358 38.460 0.070 0.000 0.982 131 Y HN -0.090 nan 8.280 nan 0.000 0.515 132 R N -1.118 119.498 120.500 0.192 0.000 2.193 132 R HA -0.131 4.210 4.340 0.002 0.000 0.229 132 R C 2.470 178.802 176.300 0.053 0.000 1.110 132 R CA 1.282 57.438 56.100 0.093 0.000 0.988 132 R CB -0.314 30.035 30.300 0.083 0.000 0.871 132 R HN 0.205 nan 8.270 nan 0.000 0.458 133 S N 0.348 116.072 115.700 0.040 0.000 2.387 133 S HA -0.014 4.457 4.470 0.002 0.000 0.221 133 S C 1.732 176.345 174.600 0.022 0.000 1.041 133 S CA 0.176 58.376 58.200 0.001 0.000 0.959 133 S CB 0.019 63.189 63.200 -0.050 0.000 0.843 133 S HN 0.170 nan 8.310 nan 0.000 0.488 134 L N 2.288 123.524 121.223 0.022 0.000 1.993 134 L HA 0.177 4.518 4.340 0.002 0.000 0.206 134 L C 2.176 179.120 176.870 0.123 0.000 1.074 134 L CA 1.704 56.579 54.840 0.059 0.000 0.746 134 L CB -0.879 41.180 42.059 0.001 0.000 0.896 134 L HN 0.370 nan 8.230 nan 0.000 0.435 135 L N -0.290 121.000 121.223 0.112 0.000 2.034 135 L HA -0.240 4.102 4.340 0.002 0.000 0.217 135 L C -0.075 176.827 176.870 0.053 0.000 1.077 135 L CA 1.887 56.777 54.840 0.083 0.000 0.769 135 L CB -2.288 39.812 42.059 0.068 0.000 0.890 135 L HN 0.317 nan 8.230 nan 0.000 0.435 136 P HA -0.173 nan 4.420 nan 0.000 0.216 136 P C 1.662 178.996 177.300 0.056 0.000 1.153 136 P CA 1.145 64.258 63.100 0.021 0.000 0.844 136 P CB -0.063 31.642 31.700 0.008 0.000 0.787 137 F N 1.402 121.329 119.950 -0.038 0.000 2.161 137 F HA -0.155 4.373 4.527 0.002 0.000 0.300 137 F C 1.563 177.340 175.800 -0.038 0.000 1.089 137 F CA 1.167 59.144 58.000 -0.038 0.000 1.282 137 F CB -0.371 38.605 39.000 -0.040 0.000 1.010 137 F HN -0.199 nan 8.300 nan 0.000 0.485 138 I N -0.945 119.643 120.570 0.030 0.000 3.764 138 I HA 0.202 4.373 4.170 0.002 0.000 0.312 138 I C 0.007 176.076 176.117 -0.081 0.000 1.340 138 I CA -0.436 60.825 61.300 -0.065 0.000 1.195 138 I CB -0.624 37.383 38.000 0.011 0.000 1.068 138 I HN 0.078 nan 8.210 nan 0.000 0.421 142 L N 5.228 126.370 121.223 -0.136 0.000 2.433 142 L HA 0.227 4.568 4.340 0.002 0.000 0.275 142 L C -0.553 176.260 176.870 -0.095 0.000 1.128 142 L CA 0.019 54.796 54.840 -0.105 0.000 0.875 142 L CB 0.564 42.552 42.059 -0.118 0.000 1.171 142 L HN 0.331 nan 8.230 nan 0.000 0.463 143 V N 5.612 125.481 119.914 -0.075 0.000 2.313 143 V HA 0.073 4.194 4.120 0.002 0.000 0.252 143 V C 0.441 176.420 176.094 -0.191 0.000 1.112 143 V CA -0.294 61.946 62.300 -0.100 0.000 0.984 143 V CB 0.212 31.929 31.823 -0.178 0.000 1.157 143 V HN 0.699 nan 8.190 nan 0.000 0.493 144 D N 4.800 125.107 120.400 -0.156 0.000 2.671 144 D HA 0.038 4.679 4.640 0.002 0.000 0.228 144 D C 0.496 176.689 176.300 -0.179 0.000 1.102 144 D CA 0.451 54.348 54.000 -0.172 0.000 1.044 144 D CB 0.060 40.786 40.800 -0.124 0.000 1.113 144 D HN 0.685 nan 8.370 nan 0.000 0.480 145 Q N 2.822 122.482 119.800 -0.234 0.000 3.230 145 Q HA 0.219 4.560 4.340 0.002 0.000 0.303 145 Q C -0.923 174.905 176.000 -0.287 0.000 0.884 145 Q CA -0.483 55.195 55.803 -0.209 0.000 0.859 145 Q CB 0.224 28.865 28.738 -0.162 0.000 1.432 145 Q HN 0.273 nan 8.270 nan 0.000 0.403 146 L N 1.230 122.209 121.223 -0.407 0.000 2.349 146 L HA 0.484 4.825 4.340 0.002 0.000 0.275 146 L C 0.069 176.664 176.870 -0.458 0.000 1.115 146 L CA -0.304 54.140 54.840 -0.659 0.000 0.820 146 L CB 1.192 42.440 42.059 -1.352 0.000 1.135 146 L HN 0.275 nan 8.230 nan 0.000 0.445 147 T N 1.582 115.994 114.554 -0.237 0.000 2.779 147 T HA 0.525 4.876 4.350 0.002 0.000 0.280 147 T C 0.279 175.178 174.700 0.331 0.000 0.987 147 T CA -0.554 61.583 62.100 0.062 0.000 0.966 147 T CB 1.625 70.566 68.868 0.120 0.000 0.933 147 T HN 0.783 nan 8.240 nan 0.000 0.442 148 G N 1.581 110.640 108.800 0.431 0.000 2.416 148 G HA2 0.590 4.551 3.960 0.002 0.000 0.324 148 G HA3 0.590 4.551 3.960 0.002 0.000 0.324 148 G C -0.993 174.027 174.900 0.200 0.000 1.194 148 G CA -0.469 44.881 45.100 0.416 0.000 0.922 148 G HN 0.661 nan 8.290 nan 0.000 0.467 149 V N 5.044 125.047 119.914 0.148 0.000 2.448 149 V HA 0.484 4.605 4.120 0.002 0.000 0.295 149 V C -1.861 174.257 176.094 0.040 0.000 1.025 149 V CA -1.502 60.848 62.300 0.083 0.000 0.859 149 V CB 2.242 34.109 31.823 0.073 0.000 0.988 149 V HN 0.692 nan 8.190 nan 0.000 0.431 150 P HA 0.420 nan 4.420 nan 0.000 0.276 150 P C -0.785 176.478 177.300 -0.062 0.000 1.261 150 P CA -0.432 62.668 63.100 0.000 0.000 0.800 150 P CB 1.473 33.181 31.700 0.014 0.000 1.066 151 I N 1.279 121.805 120.570 -0.073 0.000 2.331 151 I HA 0.205 4.376 4.170 0.002 0.000 0.292 151 I C 0.877 176.911 176.117 -0.139 0.000 0.998 151 I CA -0.733 60.439 61.300 -0.214 0.000 1.267 151 I CB 0.518 38.381 38.000 -0.229 0.000 1.386 151 I HN 0.374 nan 8.210 nan 0.000 0.476 152 N N 3.211 121.781 118.700 -0.217 0.000 2.524 152 N HA 0.198 4.939 4.740 0.002 0.000 0.283 152 N C 0.653 176.120 175.510 -0.073 0.000 1.142 152 N CA -0.698 52.286 53.050 -0.109 0.000 0.984 152 N CB 1.115 39.534 38.487 -0.113 0.000 1.155 152 N HN 0.516 nan 8.380 nan 0.000 0.467 153 S N 1.304 117.039 115.700 0.058 0.000 2.359 153 S HA -0.259 4.212 4.470 0.002 0.000 0.223 153 S C 1.270 175.962 174.600 0.153 0.000 1.039 153 S CA 1.604 59.915 58.200 0.185 0.000 1.042 153 S CB -0.620 62.656 63.200 0.127 0.000 0.915 153 S HN 0.726 nan 8.310 nan 0.000 0.439 154 E N 2.146 122.373 120.200 0.045 0.000 2.171 154 E HA -0.088 4.263 4.350 0.002 0.000 0.197 154 E C 2.148 178.741 176.600 -0.013 0.000 0.997 154 E CA 1.039 57.455 56.400 0.027 0.000 0.810 154 E CB -0.645 29.053 29.700 -0.003 0.000 0.738 154 E HN 0.599 nan 8.360 nan 0.000 0.467 155 A N -0.053 122.670 122.820 -0.162 0.000 2.024 155 A HA -0.181 4.140 4.320 0.002 0.000 0.220 155 A C 1.696 179.180 177.584 -0.167 0.000 1.164 155 A CA 1.339 53.188 52.037 -0.313 0.000 0.643 155 A CB -0.926 17.568 19.000 -0.842 0.000 0.806 155 A HN 0.437 nan 8.150 nan 0.000 0.451 156 W N 0.348 121.701 121.300 0.089 0.000 2.453 156 W HA -0.059 4.602 4.660 0.001 0.000 0.289 156 W C 2.720 179.298 176.519 0.097 0.000 1.215 156 W CA 1.199 58.630 57.345 0.143 0.000 1.297 156 W CB -0.115 29.402 29.460 0.095 0.000 1.113 156 W HN 0.436 nan 8.180 nan 0.000 0.551 157 S N -1.479 114.376 115.700 0.258 0.000 2.486 157 S HA -0.048 4.423 4.470 0.002 0.000 0.220 157 S C 1.573 176.236 174.600 0.106 0.000 1.011 157 S CA 1.042 59.339 58.200 0.161 0.000 0.921 157 S CB -0.759 62.515 63.200 0.123 0.000 0.785 157 S HN 0.238 nan 8.310 nan 0.000 0.517 158 T N -2.987 111.618 114.554 0.084 0.000 3.015 158 T HA 0.493 4.844 4.350 0.002 0.000 0.250 158 T C 1.736 176.471 174.700 0.059 0.000 1.057 158 T CA 0.824 62.956 62.100 0.053 0.000 1.066 158 T CB -0.206 68.678 68.868 0.026 0.000 0.959 158 T HN 1.097 nan 8.240 nan 0.000 0.488 159 G N 1.657 110.509 108.800 0.087 0.000 2.184 159 G HA2 -0.205 3.756 3.960 0.002 0.000 0.264 159 G HA3 -0.205 3.756 3.960 0.002 0.000 0.264 159 G C 0.022 175.012 174.900 0.150 0.000 0.975 159 G CA 0.255 45.430 45.100 0.125 0.000 0.642 159 G HN 0.672 nan 8.290 nan 0.000 0.536 160 I N 1.194 121.799 120.570 0.057 0.000 2.312 160 I HA 0.421 4.592 4.170 0.002 0.000 0.290 160 I C 0.524 176.588 176.117 -0.088 0.000 1.008 160 I CA -1.072 60.239 61.300 0.017 0.000 1.226 160 I CB 1.408 39.405 38.000 -0.005 0.000 1.371 160 I HN 0.116 nan 8.210 nan 0.000 0.468 161 L N 7.981 129.147 121.223 -0.094 0.000 2.455 161 L HA 0.179 4.520 4.340 0.002 0.000 0.272 161 L C 0.016 176.796 176.870 -0.150 0.000 1.174 161 L CA 0.588 55.273 54.840 -0.258 0.000 0.869 161 L CB 0.208 42.164 42.059 -0.172 0.000 1.130 161 L HN 0.523 nan 8.230 nan 0.000 0.474 162 K N 4.377 124.676 120.400 -0.167 0.000 2.307 162 K HA 0.541 4.862 4.320 0.002 0.000 0.263 162 K C -1.619 174.933 176.600 -0.079 0.000 0.973 162 K CA -0.743 55.486 56.287 -0.097 0.000 0.846 162 K CB 1.282 33.732 32.500 -0.085 0.000 1.100 162 K HN 0.537 nan 8.250 nan 0.000 0.438 163 V N 4.268 124.154 119.914 -0.047 0.000 2.347 163 V HA 0.133 4.255 4.120 0.002 0.000 0.280 163 V C 0.167 176.255 176.094 -0.010 0.000 1.021 163 V CA -0.809 61.477 62.300 -0.024 0.000 0.847 163 V CB 1.056 32.874 31.823 -0.009 0.000 0.990 163 V HN 0.993 nan 8.190 nan 0.000 0.444 164 S N 4.486 120.183 115.700 -0.005 0.000 2.560 164 S HA 0.210 4.681 4.470 0.002 0.000 0.276 164 S C 1.505 176.111 174.600 0.011 0.000 1.350 164 S CA 0.237 58.439 58.200 0.003 0.000 1.024 164 S CB 1.067 64.273 63.200 0.008 0.000 0.864 164 S HN 1.151 nan 8.310 nan 0.000 0.536 165 A N 1.477 124.303 122.820 0.011 0.000 1.972 165 A HA -0.118 4.203 4.320 0.002 0.000 0.219 165 A C 2.224 179.820 177.584 0.021 0.000 1.169 165 A CA 1.551 53.597 52.037 0.015 0.000 0.635 165 A CB -1.070 17.937 19.000 0.013 0.000 0.810 165 A HN 1.059 nan 8.150 nan 0.000 0.446 166 E N -0.558 119.655 120.200 0.022 0.000 2.072 166 E HA -0.207 4.144 4.350 0.002 0.000 0.191 166 E C 1.636 178.257 176.600 0.035 0.000 0.985 166 E CA 1.156 57.572 56.400 0.026 0.000 0.801 166 E CB -0.242 29.473 29.700 0.025 0.000 0.750 166 E HN 0.272 nan 8.360 nan 0.000 0.452 167 K N 0.462 120.884 120.400 0.037 0.000 2.148 167 K HA -0.065 4.256 4.320 0.002 0.000 0.204 167 K C 2.157 178.791 176.600 0.056 0.000 1.050 167 K CA 0.528 56.845 56.287 0.051 0.000 0.942 167 K CB -0.395 32.135 32.500 0.049 0.000 0.724 167 K HN 0.210 nan 8.250 nan 0.000 0.446 168 L N 1.017 122.267 121.223 0.044 0.000 2.141 168 L HA -0.066 4.275 4.340 0.002 0.000 0.209 168 L C 2.087 178.989 176.870 0.054 0.000 1.094 168 L CA 1.600 56.468 54.840 0.047 0.000 0.763 168 L CB -0.639 41.439 42.059 0.031 0.000 0.908 168 L HN 0.110 nan 8.230 nan 0.000 0.437 169 A N -1.191 121.656 122.820 0.046 0.000 1.898 169 A HA -0.195 4.127 4.320 0.002 0.000 0.216 169 A C 2.256 179.871 177.584 0.051 0.000 1.181 169 A CA 1.516 53.579 52.037 0.044 0.000 0.620 169 A CB -0.579 18.441 19.000 0.033 0.000 0.819 169 A HN 0.511 nan 8.150 nan 0.000 0.442 170 E N -0.757 119.475 120.200 0.053 0.000 2.038 170 E HA -0.230 4.121 4.350 0.002 0.000 0.195 170 E C 1.954 178.601 176.600 0.079 0.000 1.000 170 E CA 1.443 57.875 56.400 0.054 0.000 0.803 170 E CB -0.241 29.494 29.700 0.058 0.000 0.750 170 E HN 0.443 nan 8.360 nan 0.000 0.448 171 L N 0.675 121.965 121.223 0.112 0.000 2.012 171 L HA -0.214 4.127 4.340 0.002 0.000 0.210 171 L C 2.468 179.458 176.870 0.199 0.000 1.073 171 L CA 1.932 56.882 54.840 0.183 0.000 0.748 171 L CB -0.749 41.409 42.059 0.165 0.000 0.891 171 L HN 0.005 nan 8.230 nan 0.000 0.431 172 S N -1.206 114.574 115.700 0.133 0.000 2.383 172 S HA -0.190 4.281 4.470 0.002 0.000 0.229 172 S C 2.103 176.762 174.600 0.098 0.000 1.030 172 S CA 1.223 59.494 58.200 0.119 0.000 1.002 172 S CB -0.372 62.875 63.200 0.078 0.000 0.829 172 S HN 0.613 nan 8.310 nan 0.000 0.467 173 A N 0.488 123.348 122.820 0.068 0.000 1.969 173 A HA -0.079 4.243 4.320 0.002 0.000 0.218 173 A C 2.104 179.692 177.584 0.005 0.000 1.169 173 A CA 1.605 53.660 52.037 0.030 0.000 0.635 173 A CB -0.727 18.282 19.000 0.016 0.000 0.810 173 A HN 0.719 nan 8.150 nan 0.000 0.445 174 Q N -0.609 119.204 119.800 0.022 0.000 2.123 174 Q HA -0.023 4.318 4.340 0.002 0.000 0.199 174 Q C 2.128 178.052 176.000 -0.127 0.000 0.966 174 Q CA 1.223 56.978 55.803 -0.080 0.000 0.845 174 Q CB -0.298 28.411 28.738 -0.049 0.000 0.907 174 Q HN 0.590 nan 8.270 nan 0.000 0.439 175 A N 1.064 123.960 122.820 0.125 0.000 1.898 175 A HA -0.200 4.121 4.320 0.002 0.000 0.216 175 A C 1.684 179.309 177.584 0.067 0.000 1.181 175 A CA 1.714 53.883 52.037 0.219 0.000 0.620 175 A CB -0.538 18.693 19.000 0.385 0.000 0.819 175 A HN 0.446 nan 8.150 nan 0.000 0.442 176 D N 0.091 120.519 120.400 0.047 0.000 2.178 176 D HA -0.038 4.603 4.640 0.002 0.000 0.202 176 D C 2.200 178.481 176.300 -0.031 0.000 0.974 176 D CA 1.347 55.356 54.000 0.015 0.000 0.841 176 D CB -0.294 40.517 40.800 0.018 0.000 0.953 176 D HN 0.439 nan 8.370 nan 0.000 0.478 177 A N 0.909 123.687 122.820 -0.069 0.000 1.898 177 A HA -0.126 4.195 4.320 0.002 0.000 0.216 177 A C 2.197 179.701 177.584 -0.134 0.000 1.181 177 A CA 0.842 52.819 52.037 -0.101 0.000 0.620 177 A CB -0.637 18.285 19.000 -0.129 0.000 0.819 177 A HN 0.219 nan 8.150 nan 0.000 0.442 178 L N -0.448 120.659 121.223 -0.193 0.000 2.056 178 L HA -0.032 4.309 4.340 0.002 0.000 0.207 178 L C 2.233 179.038 176.870 -0.109 0.000 1.078 178 L CA 1.509 56.222 54.840 -0.212 0.000 0.749 178 L CB -0.318 41.531 42.059 -0.352 0.000 0.901 178 L HN 0.379 nan 8.230 nan 0.000 0.433 179 L N -1.513 119.679 121.223 -0.051 0.000 2.141 179 L HA -0.147 4.194 4.340 0.002 0.000 0.209 179 L C 2.628 179.476 176.870 -0.036 0.000 1.094 179 L CA 1.196 56.026 54.840 -0.016 0.000 0.763 179 L CB -0.513 41.558 42.059 0.021 0.000 0.908 179 L HN 0.294 nan 8.230 nan 0.000 0.437 180 S N -0.449 115.222 115.700 -0.048 0.000 2.371 180 S HA -0.093 4.378 4.470 0.002 0.000 0.224 180 S C 2.149 176.706 174.600 -0.072 0.000 1.029 180 S CA 1.081 59.252 58.200 -0.049 0.000 0.978 180 S CB -0.014 63.159 63.200 -0.045 0.000 0.833 180 S HN 0.439 nan 8.310 nan 0.000 0.466 181 A N 1.311 124.070 122.820 -0.102 0.000 1.933 181 A HA 0.015 4.336 4.320 0.002 0.000 0.218 181 A C 2.019 179.509 177.584 -0.157 0.000 1.175 181 A CA 1.287 53.230 52.037 -0.156 0.000 0.628 181 A CB -0.680 18.196 19.000 -0.207 0.000 0.814 181 A HN 0.619 nan 8.150 nan 0.000 0.444 182 I N -0.523 119.978 120.570 -0.115 0.000 2.394 182 I HA -0.218 3.953 4.170 0.002 0.000 0.251 182 I C 2.193 178.269 176.117 -0.068 0.000 1.136 182 I CA 1.318 62.565 61.300 -0.088 0.000 1.425 182 I CB -0.401 37.567 38.000 -0.053 0.000 1.079 182 I HN 0.412 nan 8.210 nan 0.000 0.425 183 E N 1.089 121.255 120.200 -0.058 0.000 2.338 183 E HA -0.076 4.275 4.350 0.002 0.000 0.197 183 E C 0.316 176.887 176.600 -0.049 0.000 1.007 183 E CA 0.402 56.776 56.400 -0.043 0.000 0.849 183 E CB -0.022 29.659 29.700 -0.033 0.000 0.774 183 E HN 0.641 nan 8.360 nan 0.000 0.506 184 N N 0.000 118.660 118.700 -0.067 0.000 1.763 184 N HA 0.000 4.741 4.740 0.002 0.000 0.220 184 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 184 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667