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 1i4s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMLEQLEKK LGYTFKDKSL LEKALTHVSY SKKEHYETLE FLGDALVNFF DATA SEQUENCE IVDLLVQYSP NKREGFLSPL KAYLISEEFF NLLAQKLELH KFIRIKRGKI DATA SEQUENCE NETIIGDVFE ALWAAVYIDS GRDANFTREL FYKLFKEDIL SAIKEGR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 K N 0.467 120.820 120.400 -0.079 0.000 2.097 2 K HA -0.142 4.183 4.320 0.009 0.000 0.206 2 K C 1.569 178.040 176.600 -0.215 0.000 1.049 2 K CA 2.629 58.830 56.287 -0.144 0.000 0.933 2 K CB -0.041 32.363 32.500 -0.160 0.000 0.717 2 K HN 0.483 nan 8.250 nan 0.000 0.442 3 M N -0.200 119.308 119.600 -0.153 0.000 2.218 3 M HA -0.054 4.431 4.480 0.009 0.000 0.262 3 M C 1.460 177.794 176.300 0.058 0.000 1.081 3 M CA 1.281 56.527 55.300 -0.091 0.000 1.100 3 M CB -0.938 31.666 32.600 0.007 0.000 1.258 3 M HN 0.080 nan 8.290 nan 0.000 0.438 4 L N -0.149 121.108 121.223 0.057 0.000 5.075 4 L HA -0.339 4.006 4.340 0.009 0.000 0.446 4 L C -0.028 176.902 176.870 0.100 0.000 1.069 4 L CA 2.140 57.020 54.840 0.065 0.000 0.993 4 L CB -1.599 40.493 42.059 0.055 0.000 1.846 4 L HN 0.811 nan 8.230 nan 0.000 0.798 5 E N -1.285 119.020 120.200 0.175 0.000 2.694 5 E HA -0.301 4.054 4.350 0.009 0.000 0.272 5 E C 0.846 177.478 176.600 0.053 0.000 1.040 5 E CA 1.049 57.490 56.400 0.069 0.000 0.809 5 E CB -2.172 27.521 29.700 -0.012 0.000 1.389 5 E HN 0.975 nan 8.360 nan 0.000 0.413 6 Q N -0.099 119.813 119.800 0.187 0.000 2.322 6 Q HA 0.159 4.504 4.340 0.009 0.000 0.203 6 Q C 1.800 177.819 176.000 0.031 0.000 0.923 6 Q CA 0.206 56.089 55.803 0.133 0.000 0.949 6 Q CB -0.027 28.820 28.738 0.182 0.000 1.039 6 Q HN 0.309 nan 8.270 nan 0.000 0.496 7 L N 0.968 122.028 121.223 -0.271 0.000 2.141 7 L HA -0.060 4.285 4.340 0.009 0.000 0.209 7 L C 1.649 178.369 176.870 -0.250 0.000 1.094 7 L CA 1.733 56.204 54.840 -0.616 0.000 0.763 7 L CB -0.057 41.305 42.059 -1.161 0.000 0.908 7 L HN 0.146 nan 8.230 nan 0.000 0.437 8 E N -0.394 119.726 120.200 -0.133 0.000 2.268 8 E HA -0.255 4.100 4.350 0.009 0.000 0.195 8 E C 1.896 178.500 176.600 0.007 0.000 0.995 8 E CA 1.113 57.508 56.400 -0.009 0.000 0.836 8 E CB -0.050 29.668 29.700 0.031 0.000 0.763 8 E HN 0.493 nan 8.360 nan 0.000 0.491 9 K N 1.664 122.060 120.400 -0.007 0.000 2.186 9 K HA -0.033 4.292 4.320 0.009 0.000 0.202 9 K C 1.706 178.313 176.600 0.011 0.000 1.052 9 K CA 0.910 57.205 56.287 0.012 0.000 0.965 9 K CB 0.255 32.768 32.500 0.022 0.000 0.746 9 K HN -0.132 nan 8.250 nan 0.000 0.457 10 K N 0.182 120.580 120.400 -0.002 0.000 2.155 10 K HA -0.071 4.254 4.320 0.009 0.000 0.203 10 K C 1.842 178.442 176.600 -0.000 0.000 1.052 10 K CA 1.029 57.321 56.287 0.009 0.000 0.948 10 K CB -0.087 32.422 32.500 0.015 0.000 0.728 10 K HN 0.114 nan 8.250 nan 0.000 0.448 11 L N 0.174 121.385 121.223 -0.020 0.000 2.240 11 L HA 0.094 4.439 4.340 0.009 0.000 0.211 11 L C 1.012 177.895 176.870 0.021 0.000 1.106 11 L CA 1.565 56.395 54.840 -0.017 0.000 0.793 11 L CB -0.164 41.871 42.059 -0.039 0.000 0.927 11 L HN 0.430 nan 8.230 nan 0.000 0.446 12 G N -1.634 107.192 108.800 0.043 0.000 2.143 12 G HA2 -0.356 3.609 3.960 0.009 0.000 0.248 12 G HA3 -0.356 3.609 3.960 0.009 0.000 0.248 12 G C 0.029 175.022 174.900 0.155 0.000 0.991 12 G CA 0.437 45.575 45.100 0.063 0.000 0.689 12 G HN 0.468 nan 8.290 nan 0.000 0.522 13 Y N 0.195 120.507 120.300 0.020 0.000 2.479 13 Y HA 0.604 5.160 4.550 0.010 0.000 0.338 13 Y C -0.482 175.471 175.900 0.088 0.000 1.055 13 Y CA -0.516 57.620 58.100 0.060 0.000 1.023 13 Y CB 1.773 40.262 38.460 0.047 0.000 1.287 13 Y HN 0.098 nan 8.280 nan 0.000 0.447 14 T N 7.151 121.371 114.554 -0.558 0.000 2.756 14 T HA 0.374 4.729 4.350 0.009 0.000 0.290 14 T C -0.850 173.498 174.700 -0.587 0.000 0.985 14 T CA -0.257 61.623 62.100 -0.366 0.000 0.955 14 T CB -0.110 68.625 68.868 -0.222 0.000 0.930 14 T HN 0.373 nan 8.240 nan 0.000 0.451 15 F N 2.801 122.550 119.950 -0.336 0.000 2.484 15 F HA 0.251 4.782 4.527 0.008 0.000 0.360 15 F C 1.542 177.266 175.800 -0.126 0.000 1.101 15 F CA -0.332 57.583 58.000 -0.141 0.000 1.251 15 F CB 0.867 39.872 39.000 0.009 0.000 1.132 15 F HN 0.452 nan 8.300 nan 0.000 0.570 16 K N 1.009 121.411 120.400 0.002 0.000 1.967 16 K HA -0.124 4.201 4.320 0.009 0.000 0.212 16 K C 0.091 176.734 176.600 0.071 0.000 1.044 16 K CA 1.314 57.605 56.287 0.006 0.000 0.942 16 K CB -0.235 32.248 32.500 -0.028 0.000 0.726 16 K HN 0.520 nan 8.250 nan 0.000 0.440 17 D N 0.282 120.752 120.400 0.117 0.000 2.339 17 D HA 0.062 4.707 4.640 0.009 0.000 0.241 17 D C 0.059 176.473 176.300 0.191 0.000 1.183 17 D CA 0.047 54.121 54.000 0.123 0.000 0.859 17 D CB 1.087 41.946 40.800 0.098 0.000 1.067 17 D HN -0.160 nan 8.370 nan 0.000 0.484 18 K N 1.481 121.946 120.400 0.109 0.000 2.504 18 K HA -0.049 4.276 4.320 0.009 0.000 0.195 18 K C 1.784 178.384 176.600 0.000 0.000 1.036 18 K CA 0.676 56.990 56.287 0.045 0.000 0.984 18 K CB 0.076 32.583 32.500 0.011 0.000 0.788 18 K HN 0.431 nan 8.250 nan 0.000 0.488 19 S N -0.274 115.448 115.700 0.037 0.000 2.395 19 S HA -0.064 4.411 4.470 0.009 0.000 0.225 19 S C 1.827 176.441 174.600 0.023 0.000 1.027 19 S CA 0.425 58.638 58.200 0.023 0.000 0.965 19 S CB -0.330 62.891 63.200 0.033 0.000 0.812 19 S HN 0.232 nan 8.310 nan 0.000 0.482 20 L N 0.945 122.214 121.223 0.078 0.000 1.951 20 L HA -0.146 4.199 4.340 0.009 0.000 0.222 20 L C 2.786 179.654 176.870 -0.004 0.000 1.078 20 L CA 2.048 56.961 54.840 0.123 0.000 0.778 20 L CB -0.828 41.434 42.059 0.337 0.000 0.893 20 L HN 0.371 nan 8.230 nan 0.000 0.436 21 L N -0.211 120.844 121.223 -0.280 0.000 2.064 21 L HA -0.325 4.020 4.340 0.009 0.000 0.216 21 L C 2.565 179.269 176.870 -0.278 0.000 1.077 21 L CA 1.912 56.370 54.840 -0.638 0.000 0.766 21 L CB -0.404 40.962 42.059 -1.157 0.000 0.890 21 L HN 0.454 nan 8.230 nan 0.000 0.435 22 E N -0.621 119.479 120.200 -0.166 0.000 2.107 22 E HA -0.271 4.084 4.350 0.009 0.000 0.191 22 E C 2.108 178.694 176.600 -0.023 0.000 0.982 22 E CA 1.030 57.380 56.400 -0.084 0.000 0.809 22 E CB 0.038 29.706 29.700 -0.053 0.000 0.756 22 E HN 0.399 nan 8.360 nan 0.000 0.459 23 K N 0.699 121.101 120.400 0.003 0.000 2.148 23 K HA -0.081 4.244 4.320 0.009 0.000 0.204 23 K C 1.976 178.641 176.600 0.108 0.000 1.050 23 K CA 0.978 57.296 56.287 0.052 0.000 0.942 23 K CB 0.008 32.534 32.500 0.044 0.000 0.724 23 K HN 0.039 nan 8.250 nan 0.000 0.446 24 A N 0.702 123.565 122.820 0.073 0.000 1.968 24 A HA -0.026 4.299 4.320 0.009 0.000 0.217 24 A C 1.829 179.489 177.584 0.127 0.000 1.169 24 A CA 0.925 53.023 52.037 0.102 0.000 0.638 24 A CB -0.252 18.753 19.000 0.010 0.000 0.812 24 A HN 0.309 nan 8.150 nan 0.000 0.446 25 L N -0.259 121.010 121.223 0.076 0.000 2.567 25 L HA 0.073 4.419 4.340 0.009 0.000 0.225 25 L C -0.015 176.953 176.870 0.163 0.000 1.119 25 L CA 0.098 54.988 54.840 0.085 0.000 0.871 25 L CB 0.032 42.098 42.059 0.012 0.000 1.036 25 L HN 0.123 nan 8.230 nan 0.000 0.459 26 T N -0.489 114.189 114.554 0.206 0.000 2.749 26 T HA 0.205 4.560 4.350 0.009 0.000 0.287 26 T C -0.175 174.691 174.700 0.276 0.000 0.970 26 T CA -0.355 61.838 62.100 0.155 0.000 0.980 26 T CB 1.039 69.943 68.868 0.060 0.000 0.924 26 T HN 0.084 nan 8.240 nan 0.000 0.456 27 H N 2.233 121.396 119.070 0.155 0.000 2.607 27 H HA 0.192 4.753 4.556 0.008 0.000 0.367 27 H C 1.236 176.511 175.328 -0.088 0.000 1.181 27 H CA -0.358 55.689 56.048 -0.001 0.000 1.402 27 H CB 1.430 31.266 29.762 0.123 0.000 1.474 27 H HN 0.455 nan 8.280 nan 0.000 0.596 28 V N 3.338 122.670 119.914 -0.969 0.000 2.720 28 V HA -0.222 3.903 4.120 0.009 0.000 0.256 28 V C 2.048 177.915 176.094 -0.377 0.000 1.082 28 V CA 2.436 64.181 62.300 -0.925 0.000 1.101 28 V CB -0.627 30.361 31.823 -1.391 0.000 0.693 28 V HN 0.836 nan 8.190 nan 0.000 0.479 29 S N -1.442 114.184 115.700 -0.123 0.000 2.436 29 S HA -0.180 4.295 4.470 0.009 0.000 0.228 29 S C 1.924 176.585 174.600 0.101 0.000 1.014 29 S CA 1.338 59.583 58.200 0.075 0.000 0.950 29 S CB -0.697 62.651 63.200 0.245 0.000 0.784 29 S HN 0.751 nan 8.310 nan 0.000 0.504 30 Y N 2.343 122.668 120.300 0.042 0.000 2.176 30 Y HA 0.292 4.847 4.550 0.008 0.000 0.291 30 Y C 1.125 177.030 175.900 0.008 0.000 1.122 30 Y CA 1.197 59.320 58.100 0.039 0.000 1.128 30 Y CB -0.122 38.382 38.460 0.074 0.000 1.005 30 Y HN 0.381 nan 8.280 nan 0.000 0.509 31 S N -0.218 115.611 115.700 0.216 0.000 2.733 31 S HA 0.260 4.735 4.470 0.009 0.000 0.294 31 S C 0.211 174.853 174.600 0.071 0.000 1.149 31 S CA -0.765 57.517 58.200 0.137 0.000 1.034 31 S CB 0.845 64.195 63.200 0.251 0.000 1.015 31 S HN 0.438 nan 8.310 nan 0.000 0.486 32 K N 3.606 124.019 120.400 0.021 0.000 2.366 32 K HA 0.189 4.514 4.320 0.009 0.000 0.198 32 K C 1.207 177.902 176.600 0.158 0.000 1.044 32 K CA 0.687 56.982 56.287 0.013 0.000 0.973 32 K CB 0.081 32.563 32.500 -0.030 0.000 0.767 32 K HN 0.389 nan 8.250 nan 0.000 0.475 33 K N 0.227 120.700 120.400 0.122 0.000 2.308 33 K HA 0.127 4.452 4.320 0.009 0.000 0.197 33 K C -0.066 176.573 176.600 0.065 0.000 1.049 33 K CA 0.389 56.726 56.287 0.082 0.000 0.991 33 K CB 0.651 33.178 32.500 0.044 0.000 0.836 33 K HN 0.013 nan 8.250 nan 0.000 0.500 34 E N 1.080 121.343 120.200 0.104 0.000 2.914 34 E HA 0.127 4.482 4.350 0.009 0.000 0.246 34 E C -1.288 175.360 176.600 0.081 0.000 1.146 34 E CA -0.233 56.191 56.400 0.040 0.000 0.803 34 E CB 0.871 30.601 29.700 0.050 0.000 1.409 34 E HN 0.378 nan 8.360 nan 0.000 0.392 35 H N -1.806 117.244 119.070 -0.034 0.000 2.869 35 H HA 0.333 4.893 4.556 0.008 0.000 0.342 35 H C 0.800 176.108 175.328 -0.034 0.000 1.250 35 H CA -0.958 55.042 56.048 -0.081 0.000 1.217 35 H CB 0.241 29.850 29.762 -0.255 0.000 1.917 35 H HN 0.154 nan 8.280 nan 0.000 0.586 36 Y N -1.373 119.003 120.300 0.127 0.000 2.616 36 Y HA 0.045 4.599 4.550 0.007 0.000 0.296 36 Y C 1.863 177.808 175.900 0.075 0.000 1.154 36 Y CA 0.767 58.920 58.100 0.087 0.000 1.325 36 Y CB -0.581 37.962 38.460 0.138 0.000 1.007 36 Y HN 0.829 nan 8.280 nan 0.000 0.542 37 E N 0.882 121.131 120.200 0.082 0.000 2.097 37 E HA -0.204 4.151 4.350 0.009 0.000 0.196 37 E C 1.293 177.985 176.600 0.154 0.000 1.000 37 E CA 2.216 58.712 56.400 0.160 0.000 0.804 37 E CB -0.018 29.719 29.700 0.062 0.000 0.740 37 E HN 0.606 nan 8.360 nan 0.000 0.454 38 T N 0.811 115.394 114.554 0.049 0.000 2.978 38 T HA 0.029 4.384 4.350 0.009 0.000 0.262 38 T C 1.887 176.692 174.700 0.176 0.000 1.063 38 T CA 0.322 62.476 62.100 0.090 0.000 1.140 38 T CB -0.015 68.859 68.868 0.009 0.000 0.886 38 T HN 0.114 nan 8.240 nan 0.000 0.470 39 L N 1.065 122.383 121.223 0.159 0.000 2.017 39 L HA -0.109 4.237 4.340 0.009 0.000 0.208 39 L C 2.838 179.824 176.870 0.193 0.000 1.073 39 L CA 1.497 56.440 54.840 0.172 0.000 0.745 39 L CB -0.503 41.650 42.059 0.157 0.000 0.894 39 L HN 0.325 nan 8.230 nan 0.000 0.432 40 E N 0.054 120.401 120.200 0.245 0.000 2.097 40 E HA -0.310 4.045 4.350 0.009 0.000 0.196 40 E C 2.166 178.905 176.600 0.231 0.000 1.000 40 E CA 1.761 58.301 56.400 0.234 0.000 0.804 40 E CB -0.158 29.744 29.700 0.337 0.000 0.740 40 E HN 0.378 nan 8.360 nan 0.000 0.454 41 F N 1.132 121.148 119.950 0.110 0.000 2.102 41 F HA -0.155 4.375 4.527 0.004 0.000 0.298 41 F C 2.161 177.992 175.800 0.053 0.000 1.105 41 F CA 1.212 59.260 58.000 0.080 0.000 1.239 41 F CB -0.267 38.774 39.000 0.069 0.000 0.991 41 F HN 0.047 nan 8.300 nan 0.000 0.474 42 L N -0.365 120.954 121.223 0.160 0.000 2.017 42 L HA -0.139 4.206 4.340 0.009 0.000 0.208 42 L C 2.516 179.358 176.870 -0.047 0.000 1.073 42 L CA 1.835 56.703 54.840 0.047 0.000 0.745 42 L CB -1.364 40.778 42.059 0.139 0.000 0.894 42 L HN 0.336 nan 8.230 nan 0.000 0.432 43 G N -0.845 107.961 108.800 0.010 0.000 2.448 43 G HA2 -0.344 3.621 3.960 0.009 0.000 0.219 43 G HA3 -0.344 3.621 3.960 0.009 0.000 0.219 43 G C 1.224 176.080 174.900 -0.073 0.000 1.127 43 G CA 0.924 46.006 45.100 -0.030 0.000 0.766 43 G HN 0.440 nan 8.290 nan 0.000 0.552 44 D N 1.010 121.383 120.400 -0.045 0.000 2.117 44 D HA 0.037 4.683 4.640 0.009 0.000 0.198 44 D C 2.673 178.908 176.300 -0.108 0.000 0.982 44 D CA 1.361 55.347 54.000 -0.022 0.000 0.828 44 D CB -0.413 40.365 40.800 -0.038 0.000 0.967 44 D HN 0.219 nan 8.370 nan 0.000 0.464 45 A N 0.856 123.557 122.820 -0.199 0.000 1.897 45 A HA -0.010 4.315 4.320 0.009 0.000 0.215 45 A C 2.413 179.840 177.584 -0.261 0.000 1.181 45 A CA 0.732 52.641 52.037 -0.213 0.000 0.620 45 A CB -0.809 18.044 19.000 -0.246 0.000 0.821 45 A HN 0.373 nan 8.150 nan 0.000 0.443 46 L N 0.081 121.081 121.223 -0.372 0.000 1.971 46 L HA -0.182 4.163 4.340 0.009 0.000 0.215 46 L C 2.526 178.800 176.870 -0.993 0.000 1.072 46 L CA 2.225 56.660 54.840 -0.675 0.000 0.758 46 L CB -0.595 41.067 42.059 -0.662 0.000 0.889 46 L HN 0.277 nan 8.230 nan 0.000 0.433 47 V N 0.397 119.869 119.914 -0.737 0.000 2.343 47 V HA -0.296 3.829 4.120 0.009 0.000 0.247 47 V C 2.324 178.197 176.094 -0.367 0.000 1.051 47 V CA 1.980 63.845 62.300 -0.726 0.000 1.036 47 V CB -0.878 30.708 31.823 -0.396 0.000 0.654 47 V HN 0.583 nan 8.190 nan 0.000 0.451 48 N N 0.351 118.955 118.700 -0.160 0.000 2.061 48 N HA -0.270 4.475 4.740 0.009 0.000 0.193 48 N C 1.713 177.209 175.510 -0.022 0.000 1.030 48 N CA 2.149 55.179 53.050 -0.033 0.000 0.856 48 N CB -0.412 38.059 38.487 -0.027 0.000 1.023 48 N HN 0.455 nan 8.380 nan 0.000 0.424 49 F N 0.347 120.150 119.950 -0.244 0.000 2.075 49 F HA -0.087 4.444 4.527 0.006 0.000 0.297 49 F C 1.732 177.540 175.800 0.014 0.000 1.113 49 F CA 1.250 59.160 58.000 -0.149 0.000 1.218 49 F CB -0.824 38.038 39.000 -0.230 0.000 0.984 49 F HN -0.029 nan 8.300 nan 0.000 0.472 50 F N 0.694 120.279 119.950 -0.608 0.000 2.120 50 F HA -0.206 4.328 4.527 0.011 0.000 0.300 50 F C 2.434 178.112 175.800 -0.204 0.000 1.095 50 F CA 1.265 58.852 58.000 -0.687 0.000 1.249 50 F CB -1.606 36.783 39.000 -1.019 0.000 0.995 50 F HN 0.059 nan 8.300 nan 0.000 0.480 51 I N -1.010 119.608 120.570 0.080 0.000 2.333 51 I HA -0.188 3.987 4.170 0.009 0.000 0.246 51 I C 2.303 178.485 176.117 0.108 0.000 1.106 51 I CA 0.572 61.985 61.300 0.188 0.000 1.411 51 I CB -0.451 37.682 38.000 0.222 0.000 1.082 51 I HN -0.169 nan 8.210 nan 0.000 0.420 52 V N 0.526 120.479 119.914 0.065 0.000 2.490 52 V HA -0.307 3.819 4.120 0.009 0.000 0.250 52 V C 2.141 178.277 176.094 0.070 0.000 1.061 52 V CA 2.107 64.450 62.300 0.071 0.000 1.064 52 V CB -0.600 31.277 31.823 0.090 0.000 0.670 52 V HN 0.456 nan 8.190 nan 0.000 0.461 53 D N -0.281 120.134 120.400 0.025 0.000 2.117 53 D HA -0.146 4.499 4.640 0.009 0.000 0.198 53 D C 1.942 178.284 176.300 0.071 0.000 0.982 53 D CA 1.113 55.128 54.000 0.026 0.000 0.828 53 D CB -0.081 40.627 40.800 -0.153 0.000 0.967 53 D HN 0.289 nan 8.370 nan 0.000 0.464 54 L N 0.481 121.763 121.223 0.097 0.000 2.027 54 L HA -0.038 4.307 4.340 0.009 0.000 0.206 54 L C 2.319 179.273 176.870 0.141 0.000 1.074 54 L CA 1.189 56.070 54.840 0.069 0.000 0.745 54 L CB -0.655 41.380 42.059 -0.040 0.000 0.898 54 L HN 0.173 nan 8.230 nan 0.000 0.433 55 L N -1.111 120.178 121.223 0.110 0.000 2.042 55 L HA -0.212 4.133 4.340 0.009 0.000 0.210 55 L C 2.328 179.258 176.870 0.100 0.000 1.076 55 L CA 1.715 56.621 54.840 0.109 0.000 0.749 55 L CB -0.316 41.791 42.059 0.081 0.000 0.893 55 L HN 0.148 nan 8.230 nan 0.000 0.432 56 V N -0.451 119.506 119.914 0.071 0.000 2.970 56 V HA -0.209 3.916 4.120 0.009 0.000 0.260 56 V C 2.328 178.416 176.094 -0.009 0.000 1.100 56 V CA 1.194 63.520 62.300 0.044 0.000 1.122 56 V CB -0.114 31.736 31.823 0.046 0.000 0.721 56 V HN 0.545 nan 8.190 nan 0.000 0.483 57 Q N -1.861 117.913 119.800 -0.042 0.000 2.339 57 Q HA 0.023 4.369 4.340 0.009 0.000 0.205 57 Q C 1.295 177.047 176.000 -0.412 0.000 0.925 57 Q CA 1.006 56.668 55.803 -0.235 0.000 0.898 57 Q CB 0.277 28.826 28.738 -0.315 0.000 1.013 57 Q HN 0.710 nan 8.270 nan 0.000 0.504 58 Y N -0.729 119.559 120.300 -0.020 0.000 2.500 58 Y HA 0.230 4.785 4.550 0.008 0.000 0.246 58 Y C 0.565 176.468 175.900 0.005 0.000 1.146 58 Y CA -0.373 57.715 58.100 -0.019 0.000 1.230 58 Y CB 1.174 39.613 38.460 -0.036 0.000 1.214 58 Y HN -0.157 nan 8.280 nan 0.000 0.526 59 S N 2.587 118.363 115.700 0.127 0.000 2.531 59 S HA 0.085 4.560 4.470 0.009 0.000 0.279 59 S C -1.292 173.311 174.600 0.005 0.000 1.305 59 S CA -1.341 56.937 58.200 0.130 0.000 1.058 59 S CB 0.828 64.143 63.200 0.191 0.000 0.899 59 S HN 0.063 nan 8.310 nan 0.000 0.493 60 P HA -0.082 nan 4.420 nan 0.000 0.218 60 P C -0.094 177.044 177.300 -0.269 0.000 1.148 60 P CA 1.161 64.164 63.100 -0.162 0.000 0.822 60 P CB -0.311 31.267 31.700 -0.202 0.000 0.784 61 N N -1.262 117.177 118.700 -0.435 0.000 2.260 61 N HA 0.225 4.970 4.740 0.009 0.000 0.293 61 N C -0.393 175.018 175.510 -0.165 0.000 1.058 61 N CA -0.671 52.150 53.050 -0.381 0.000 0.824 61 N CB 1.389 39.510 38.487 -0.610 0.000 1.551 61 N HN -0.434 nan 8.380 nan 0.000 0.475 62 K N 1.064 121.420 120.400 -0.073 0.000 2.570 62 K HA 0.327 4.652 4.320 0.009 0.000 0.210 62 K C -0.367 176.250 176.600 0.027 0.000 1.048 62 K CA -0.095 56.192 56.287 -0.001 0.000 1.167 62 K CB 0.050 32.539 32.500 -0.019 0.000 0.892 62 K HN 0.467 nan 8.250 nan 0.000 0.480 63 R N 0.161 120.690 120.500 0.048 0.000 2.404 63 R HA 0.060 4.405 4.340 0.009 0.000 0.291 63 R C 1.185 177.545 176.300 0.100 0.000 1.025 63 R CA -0.290 55.848 56.100 0.064 0.000 0.991 63 R CB 0.932 31.266 30.300 0.056 0.000 1.053 63 R HN 0.168 nan 8.270 nan 0.000 0.479 64 E N 2.143 122.383 120.200 0.066 0.000 2.130 64 E HA -0.181 4.174 4.350 0.009 0.000 0.196 64 E C 1.513 178.152 176.600 0.064 0.000 0.998 64 E CA 2.038 58.473 56.400 0.059 0.000 0.806 64 E CB -0.258 29.464 29.700 0.036 0.000 0.738 64 E HN 0.797 nan 8.360 nan 0.000 0.459 65 G N -0.757 108.087 108.800 0.073 0.000 2.432 65 G HA2 -0.255 3.710 3.960 0.009 0.000 0.219 65 G HA3 -0.255 3.710 3.960 0.009 0.000 0.219 65 G C 1.372 176.330 174.900 0.097 0.000 1.135 65 G CA 0.746 45.887 45.100 0.068 0.000 0.767 65 G HN 0.399 nan 8.290 nan 0.000 0.550 66 F N 0.518 120.464 119.950 -0.007 0.000 2.387 66 F HA 0.311 4.844 4.527 0.009 0.000 0.294 66 F C 2.299 178.094 175.800 -0.008 0.000 1.093 66 F CA 0.363 58.357 58.000 -0.010 0.000 1.420 66 F CB 0.113 39.107 39.000 -0.010 0.000 1.086 66 F HN 0.010 nan 8.300 nan 0.000 0.531 67 L N -0.915 120.392 121.223 0.139 0.000 2.023 67 L HA -0.157 4.188 4.340 0.009 0.000 0.205 67 L C 2.556 179.409 176.870 -0.030 0.000 1.073 67 L CA 1.286 56.166 54.840 0.067 0.000 0.745 67 L CB -1.154 40.966 42.059 0.101 0.000 0.900 67 L HN -0.017 nan 8.230 nan 0.000 0.435 68 S N 0.073 115.762 115.700 -0.019 0.000 2.359 68 S HA -0.098 4.377 4.470 0.009 0.000 0.224 68 S C -0.414 174.148 174.600 -0.062 0.000 1.035 68 S CA 1.861 60.043 58.200 -0.030 0.000 1.018 68 S CB -1.143 62.048 63.200 -0.015 0.000 0.876 68 S HN 0.334 nan 8.310 nan 0.000 0.448 69 P HA -0.044 nan 4.420 nan 0.000 0.217 69 P C 1.610 178.836 177.300 -0.123 0.000 1.150 69 P CA 0.843 63.877 63.100 -0.109 0.000 0.832 69 P CB -0.115 31.500 31.700 -0.141 0.000 0.787 70 L N -0.180 120.927 121.223 -0.194 0.000 2.017 70 L HA -0.158 4.187 4.340 0.009 0.000 0.208 70 L C 2.862 179.681 176.870 -0.084 0.000 1.073 70 L CA 1.741 56.477 54.840 -0.172 0.000 0.745 70 L CB -0.535 41.364 42.059 -0.267 0.000 0.894 70 L HN -0.087 nan 8.230 nan 0.000 0.432 71 K N -0.169 120.187 120.400 -0.073 0.000 2.044 71 K HA -0.271 4.055 4.320 0.009 0.000 0.210 71 K C 1.993 178.547 176.600 -0.078 0.000 1.049 71 K CA 1.638 57.892 56.287 -0.055 0.000 0.927 71 K CB -0.214 32.269 32.500 -0.028 0.000 0.713 71 K HN 0.383 nan 8.250 nan 0.000 0.443 72 A N 0.495 123.276 122.820 -0.065 0.000 1.927 72 A HA -0.245 4.081 4.320 0.009 0.000 0.220 72 A C 2.108 179.646 177.584 -0.077 0.000 1.185 72 A CA 1.881 53.878 52.037 -0.066 0.000 0.639 72 A CB -0.995 17.978 19.000 -0.045 0.000 0.820 72 A HN 0.667 nan 8.150 nan 0.000 0.451 73 Y N 0.099 120.293 120.300 -0.176 0.000 2.220 73 Y HA 0.025 4.579 4.550 0.007 0.000 0.291 73 Y C 1.754 177.492 175.900 -0.270 0.000 1.129 73 Y CA 1.527 59.506 58.100 -0.202 0.000 1.161 73 Y CB -0.272 38.059 38.460 -0.215 0.000 0.997 73 Y HN 0.172 nan 8.280 nan 0.000 0.522 74 L N 1.018 121.953 121.223 -0.480 0.000 2.551 74 L HA -0.060 4.285 4.340 0.009 0.000 0.228 74 L C 1.531 178.220 176.870 -0.302 0.000 1.153 74 L CA 0.936 55.385 54.840 -0.653 0.000 0.851 74 L CB -0.367 41.471 42.059 -0.368 0.000 0.959 74 L HN 0.481 nan 8.230 nan 0.000 0.451 75 I N -4.529 115.821 120.570 -0.366 0.000 4.081 75 I HA 0.231 4.406 4.170 0.009 0.000 0.333 75 I C 1.070 176.667 176.117 -0.867 0.000 1.413 75 I CA -0.475 60.506 61.300 -0.531 0.000 1.110 75 I CB 0.169 38.043 38.000 -0.209 0.000 1.082 75 I HN 0.047 nan 8.210 nan 0.000 0.402 76 S N 0.455 115.766 115.700 -0.648 0.000 2.608 76 S HA 0.128 4.603 4.470 0.009 0.000 0.261 76 S C 1.095 175.376 174.600 -0.531 0.000 1.314 76 S CA 0.059 57.972 58.200 -0.479 0.000 0.992 76 S CB 1.569 64.590 63.200 -0.298 0.000 0.935 76 S HN 0.485 nan 8.310 nan 0.000 0.564 77 E N 0.505 120.544 120.200 -0.269 0.000 2.110 77 E HA -0.208 4.147 4.350 0.009 0.000 0.193 77 E C 1.489 178.027 176.600 -0.104 0.000 0.988 77 E CA 1.550 57.872 56.400 -0.129 0.000 0.804 77 E CB -0.169 29.502 29.700 -0.048 0.000 0.745 77 E HN 0.802 nan 8.360 nan 0.000 0.458 78 E N 0.011 120.154 120.200 -0.095 0.000 2.072 78 E HA -0.144 4.211 4.350 0.009 0.000 0.191 78 E C 1.583 178.146 176.600 -0.061 0.000 0.985 78 E CA 1.032 57.409 56.400 -0.039 0.000 0.801 78 E CB -0.377 29.353 29.700 0.050 0.000 0.750 78 E HN 0.278 nan 8.360 nan 0.000 0.452 79 F N 0.180 119.922 119.950 -0.347 0.000 2.113 79 F HA -0.125 4.407 4.527 0.008 0.000 0.297 79 F C 1.761 177.427 175.800 -0.224 0.000 1.103 79 F CA 0.979 58.747 58.000 -0.388 0.000 1.248 79 F CB -0.185 38.373 39.000 -0.736 0.000 0.999 79 F HN -0.042 nan 8.300 nan 0.000 0.475 80 F N 1.005 120.696 119.950 -0.432 0.000 2.202 80 F HA -0.229 4.303 4.527 0.010 0.000 0.301 80 F C 2.419 177.734 175.800 -0.808 0.000 1.082 80 F CA 1.067 58.625 58.000 -0.737 0.000 1.313 80 F CB -1.525 37.221 39.000 -0.424 0.000 1.024 80 F HN 0.136 nan 8.300 nan 0.000 0.495 81 N N 0.084 118.620 118.700 -0.273 0.000 2.216 81 N HA -0.132 4.614 4.740 0.009 0.000 0.183 81 N C 2.190 177.521 175.510 -0.299 0.000 1.017 81 N CA 0.425 53.327 53.050 -0.247 0.000 0.861 81 N CB -0.302 38.105 38.487 -0.133 0.000 0.986 81 N HN 0.207 nan 8.380 nan 0.000 0.428 82 L N 1.456 122.476 121.223 -0.337 0.000 2.046 82 L HA -0.080 4.265 4.340 0.009 0.000 0.208 82 L C 2.003 178.613 176.870 -0.433 0.000 1.077 82 L CA 1.234 55.880 54.840 -0.322 0.000 0.747 82 L CB -0.605 41.285 42.059 -0.282 0.000 0.896 82 L HN 0.162 nan 8.230 nan 0.000 0.432 83 L N -0.610 120.168 121.223 -0.742 0.000 2.131 83 L HA -0.085 4.260 4.340 0.009 0.000 0.206 83 L C 2.767 179.309 176.870 -0.548 0.000 1.087 83 L CA 0.868 55.214 54.840 -0.824 0.000 0.767 83 L CB -0.702 40.501 42.059 -1.427 0.000 0.917 83 L HN 0.229 nan 8.230 nan 0.000 0.441 84 A N -0.367 122.091 122.820 -0.603 0.000 1.972 84 A HA -0.233 4.092 4.320 0.009 0.000 0.219 84 A C 2.199 179.775 177.584 -0.014 0.000 1.169 84 A CA 1.283 53.213 52.037 -0.178 0.000 0.635 84 A CB -0.394 18.503 19.000 -0.172 0.000 0.810 84 A HN 0.449 nan 8.150 nan 0.000 0.446 85 Q N -0.015 119.736 119.800 -0.081 0.000 2.062 85 Q HA -0.264 4.082 4.340 0.009 0.000 0.209 85 Q C 1.869 177.912 176.000 0.071 0.000 0.996 85 Q CA 1.914 57.706 55.803 -0.019 0.000 0.859 85 Q CB -0.268 28.435 28.738 -0.059 0.000 0.920 85 Q HN 0.538 nan 8.270 nan 0.000 0.415 86 K N 0.438 120.886 120.400 0.079 0.000 2.160 86 K HA -0.165 4.160 4.320 0.009 0.000 0.206 86 K C 1.950 178.648 176.600 0.164 0.000 1.047 86 K CA 1.253 57.620 56.287 0.133 0.000 0.930 86 K CB -0.374 32.243 32.500 0.196 0.000 0.720 86 K HN 0.324 nan 8.250 nan 0.000 0.450 87 L N 0.813 122.154 121.223 0.196 0.000 2.354 87 L HA 0.039 4.384 4.340 0.009 0.000 0.212 87 L C 0.533 177.534 176.870 0.219 0.000 1.091 87 L CA 0.237 55.181 54.840 0.173 0.000 0.828 87 L CB -0.597 41.573 42.059 0.185 0.000 0.973 87 L HN 0.324 nan 8.230 nan 0.000 0.461 88 E N 0.340 120.694 120.200 0.257 0.000 2.320 88 E HA -0.263 4.092 4.350 0.009 0.000 0.234 88 E C 0.647 177.568 176.600 0.536 0.000 1.183 88 E CA 0.206 56.850 56.400 0.407 0.000 0.713 88 E CB -2.022 27.929 29.700 0.418 0.000 1.226 88 E HN 0.483 nan 8.360 nan 0.000 0.382 89 L N 0.513 121.971 121.223 0.391 0.000 2.211 89 L HA -0.276 4.069 4.340 0.009 0.000 0.216 89 L C 2.763 179.863 176.870 0.385 0.000 1.092 89 L CA 2.115 57.167 54.840 0.353 0.000 0.767 89 L CB -0.941 41.249 42.059 0.218 0.000 0.894 89 L HN 0.590 nan 8.230 nan 0.000 0.437 90 H N -0.706 118.450 119.070 0.144 0.000 2.543 90 H HA -0.141 4.421 4.556 0.009 0.000 0.286 90 H C 1.794 177.140 175.328 0.031 0.000 1.037 90 H CA 0.976 57.069 56.048 0.075 0.000 1.250 90 H CB -0.284 29.501 29.762 0.039 0.000 1.373 90 H HN 0.237 nan 8.280 nan 0.000 0.580 91 K N -0.295 119.934 120.400 -0.285 0.000 2.361 91 K HA 0.143 4.468 4.320 0.009 0.000 0.196 91 K C 0.440 176.713 176.600 -0.545 0.000 1.039 91 K CA 0.358 56.315 56.287 -0.549 0.000 1.001 91 K CB 0.268 32.294 32.500 -0.789 0.000 0.795 91 K HN 0.200 nan 8.250 nan 0.000 0.495 92 F N -0.578 119.327 119.950 -0.075 0.000 2.728 92 F HA 0.335 4.867 4.527 0.008 0.000 0.314 92 F C 0.298 176.060 175.800 -0.063 0.000 1.094 92 F CA -0.741 57.219 58.000 -0.068 0.000 1.217 92 F CB 0.205 39.166 39.000 -0.064 0.000 1.056 92 F HN -0.230 nan 8.300 nan 0.000 0.577 93 I N 1.865 122.510 120.570 0.125 0.000 2.575 93 I HA 0.146 4.321 4.170 0.009 0.000 0.285 93 I C 0.276 176.396 176.117 0.005 0.000 1.085 93 I CA 0.038 61.388 61.300 0.083 0.000 1.403 93 I CB 0.633 38.703 38.000 0.116 0.000 1.409 93 I HN -0.025 nan 8.210 nan 0.000 0.557 94 R N 7.388 127.851 120.500 -0.062 0.000 2.246 94 R HA 0.680 5.025 4.340 0.009 0.000 0.332 94 R C -0.762 175.546 176.300 0.013 0.000 0.974 94 R CA -0.581 55.386 56.100 -0.222 0.000 0.837 94 R CB 1.516 31.311 30.300 -0.842 0.000 1.145 94 R HN 0.583 nan 8.270 nan 0.000 0.467 95 I N 0.793 121.463 120.570 0.165 0.000 3.074 95 I HA 0.312 4.488 4.170 0.009 0.000 0.310 95 I C -0.182 176.090 176.117 0.257 0.000 1.153 95 I CA -0.781 60.671 61.300 0.253 0.000 0.993 95 I CB 2.493 40.562 38.000 0.115 0.000 1.237 95 I HN 0.553 nan 8.210 nan 0.000 0.443 96 K N 2.646 123.173 120.400 0.212 0.000 2.786 96 K HA 0.344 4.669 4.320 0.009 0.000 0.224 96 K C -0.037 176.609 176.600 0.077 0.000 1.089 96 K CA -0.314 56.049 56.287 0.126 0.000 1.162 96 K CB 0.208 32.754 32.500 0.076 0.000 1.585 96 K HN 0.530 nan 8.250 nan 0.000 0.466 97 R N 1.185 121.722 120.500 0.063 0.000 2.446 97 R HA 0.072 4.417 4.340 0.009 0.000 0.314 97 R C 0.217 176.536 176.300 0.031 0.000 1.003 97 R CA 0.410 56.533 56.100 0.039 0.000 1.018 97 R CB 0.165 30.488 30.300 0.038 0.000 0.945 97 R HN 0.547 nan 8.270 nan 0.000 0.419 98 G N 3.249 112.063 108.800 0.024 0.000 2.379 98 G HA2 -0.206 3.759 3.960 0.009 0.000 0.289 98 G HA3 -0.206 3.759 3.960 0.009 0.000 0.289 98 G C 0.151 175.056 174.900 0.009 0.000 0.604 98 G CA 0.370 45.480 45.100 0.017 0.000 2.090 98 G HN 0.575 nan 8.290 nan 0.000 0.522 99 K N 2.526 122.925 120.400 -0.003 0.000 3.306 99 K HA 0.203 4.528 4.320 0.009 0.000 0.169 99 K C 0.884 177.453 176.600 -0.052 0.000 1.110 99 K CA -0.750 55.528 56.287 -0.016 0.000 0.783 99 K CB -0.080 32.416 32.500 -0.008 0.000 0.958 99 K HN 0.162 nan 8.250 nan 0.000 0.581 100 I N 1.095 121.648 120.570 -0.028 0.000 2.286 100 I HA -0.053 4.122 4.170 0.009 0.000 0.245 100 I C 0.125 176.231 176.117 -0.019 0.000 1.104 100 I CA 1.612 62.895 61.300 -0.029 0.000 1.397 100 I CB -0.731 37.277 38.000 0.014 0.000 1.072 100 I HN 0.783 nan 8.210 nan 0.000 0.417 101 N N 0.663 119.361 118.700 -0.004 0.000 6.033 101 N HA -0.261 4.484 4.740 0.009 0.000 0.390 101 N C 0.300 175.815 175.510 0.008 0.000 0.990 101 N CA 1.032 54.085 53.050 0.005 0.000 2.241 101 N CB -0.345 38.148 38.487 0.009 0.000 0.663 101 N HN 0.313 nan 8.380 nan 0.000 0.622 102 E N -0.355 119.849 120.200 0.007 0.000 2.276 102 E HA -0.075 4.280 4.350 0.009 0.000 0.193 102 E C 1.874 178.485 176.600 0.019 0.000 0.983 102 E CA 1.274 57.674 56.400 0.000 0.000 0.861 102 E CB 0.017 29.709 29.700 -0.013 0.000 0.817 102 E HN 0.690 nan 8.360 nan 0.000 0.485 103 T N 0.399 114.974 114.554 0.035 0.000 2.867 103 T HA -0.082 4.273 4.350 0.009 0.000 0.268 103 T C 1.927 176.678 174.700 0.084 0.000 1.057 103 T CA 0.711 62.848 62.100 0.062 0.000 1.136 103 T CB -0.157 68.752 68.868 0.070 0.000 0.874 103 T HN 0.036 nan 8.240 nan 0.000 0.466 104 I N 0.452 121.066 120.570 0.072 0.000 2.202 104 I HA -0.023 4.152 4.170 0.009 0.000 0.242 104 I C 2.430 178.563 176.117 0.026 0.000 1.091 104 I CA 1.241 62.593 61.300 0.086 0.000 1.368 104 I CB -0.243 37.788 38.000 0.052 0.000 1.058 104 I HN 0.263 nan 8.210 nan 0.000 0.410 105 I N 0.531 121.122 120.570 0.035 0.000 2.236 105 I HA -0.304 3.871 4.170 0.009 0.000 0.249 105 I C 2.545 178.702 176.117 0.067 0.000 1.102 105 I CA 1.736 63.061 61.300 0.041 0.000 1.365 105 I CB -0.916 37.098 38.000 0.024 0.000 1.051 105 I HN 0.330 nan 8.210 nan 0.000 0.420 106 G N 0.142 108.994 108.800 0.086 0.000 2.408 106 G HA2 -0.217 3.748 3.960 0.009 0.000 0.217 106 G HA3 -0.217 3.748 3.960 0.009 0.000 0.217 106 G C 1.262 176.276 174.900 0.190 0.000 1.150 106 G CA 0.738 45.957 45.100 0.197 0.000 0.776 106 G HN 0.284 nan 8.290 nan 0.000 0.542 107 D N 0.422 120.854 120.400 0.053 0.000 2.092 107 D HA -0.107 4.538 4.640 0.009 0.000 0.193 107 D C 2.785 178.918 176.300 -0.278 0.000 0.994 107 D CA 0.932 54.883 54.000 -0.082 0.000 0.828 107 D CB -0.582 40.116 40.800 -0.170 0.000 0.963 107 D HN 0.174 nan 8.370 nan 0.000 0.450 108 V N 0.866 120.542 119.914 -0.397 0.000 2.343 108 V HA -0.226 3.899 4.120 0.009 0.000 0.247 108 V C 2.191 178.246 176.094 -0.066 0.000 1.051 108 V CA 1.246 63.359 62.300 -0.312 0.000 1.036 108 V CB -0.560 31.163 31.823 -0.167 0.000 0.654 108 V HN 0.089 nan 8.190 nan 0.000 0.451 109 F N 1.308 121.194 119.950 -0.106 0.000 2.134 109 F HA -0.199 4.332 4.527 0.007 0.000 0.299 109 F C 2.343 178.150 175.800 0.013 0.000 1.097 109 F CA 2.172 60.139 58.000 -0.054 0.000 1.264 109 F CB -0.143 38.792 39.000 -0.107 0.000 1.001 109 F HN 0.226 nan 8.300 nan 0.000 0.479 110 E N 0.149 120.391 120.200 0.071 0.000 2.072 110 E HA -0.155 4.200 4.350 0.009 0.000 0.191 110 E C 2.376 178.984 176.600 0.013 0.000 0.985 110 E CA 0.996 57.407 56.400 0.017 0.000 0.801 110 E CB -0.440 29.330 29.700 0.117 0.000 0.750 110 E HN 0.486 nan 8.360 nan 0.000 0.452 111 A N 1.294 124.112 122.820 -0.003 0.000 1.902 111 A HA -0.173 4.152 4.320 0.009 0.000 0.217 111 A C 2.177 179.764 177.584 0.004 0.000 1.181 111 A CA 1.033 53.091 52.037 0.035 0.000 0.623 111 A CB -0.592 18.436 19.000 0.047 0.000 0.818 111 A HN 0.232 nan 8.150 nan 0.000 0.443 112 L N -1.388 119.773 121.223 -0.104 0.000 2.043 112 L HA -0.172 4.173 4.340 0.009 0.000 0.212 112 L C 2.163 178.873 176.870 -0.268 0.000 1.075 112 L CA 2.004 56.709 54.840 -0.224 0.000 0.752 112 L CB -0.772 41.043 42.059 -0.406 0.000 0.891 112 L HN 0.608 nan 8.230 nan 0.000 0.432 113 W N -1.038 120.185 121.300 -0.129 0.000 2.436 113 W HA 0.013 4.678 4.660 0.009 0.000 0.284 113 W C 2.512 179.038 176.519 0.012 0.000 1.225 113 W CA 1.079 58.380 57.345 -0.074 0.000 1.271 113 W CB -0.485 28.875 29.460 -0.167 0.000 1.114 113 W HN 0.238 nan 8.180 nan 0.000 0.559 114 A N 0.437 123.372 122.820 0.191 0.000 1.972 114 A HA -0.089 4.236 4.320 0.009 0.000 0.219 114 A C 2.045 179.764 177.584 0.226 0.000 1.169 114 A CA 2.147 54.308 52.037 0.207 0.000 0.635 114 A CB -1.079 18.014 19.000 0.154 0.000 0.810 114 A HN 0.197 nan 8.150 nan 0.000 0.446 115 A N -0.664 122.265 122.820 0.182 0.000 1.897 115 A HA 0.090 4.415 4.320 0.009 0.000 0.215 115 A C 2.185 179.882 177.584 0.188 0.000 1.181 115 A CA 1.516 53.705 52.037 0.254 0.000 0.620 115 A CB -0.771 18.421 19.000 0.320 0.000 0.821 115 A HN 0.354 nan 8.150 nan 0.000 0.443 116 V N -1.043 118.910 119.914 0.065 0.000 2.343 116 V HA -0.272 3.853 4.120 0.009 0.000 0.247 116 V C 2.345 178.380 176.094 -0.099 0.000 1.051 116 V CA 2.078 64.199 62.300 -0.298 0.000 1.036 116 V CB -1.096 30.492 31.823 -0.390 0.000 0.654 116 V HN 0.695 nan 8.190 nan 0.000 0.451 117 Y N 1.011 121.316 120.300 0.008 0.000 2.081 117 Y HA -0.269 4.287 4.550 0.010 0.000 0.280 117 Y C 2.254 178.171 175.900 0.028 0.000 1.163 117 Y CA 1.823 59.968 58.100 0.075 0.000 1.135 117 Y CB -0.438 38.090 38.460 0.114 0.000 0.970 117 Y HN 0.204 nan 8.280 nan 0.000 0.498 118 I N -0.155 120.356 120.570 -0.098 0.000 2.202 118 I HA -0.249 3.926 4.170 0.009 0.000 0.242 118 I C 2.284 178.320 176.117 -0.135 0.000 1.091 118 I CA 1.795 62.971 61.300 -0.206 0.000 1.368 118 I CB -0.637 37.329 38.000 -0.057 0.000 1.058 118 I HN 0.235 nan 8.210 nan 0.000 0.410 119 D N 1.012 121.360 120.400 -0.087 0.000 2.351 119 D HA -0.157 4.488 4.640 0.009 0.000 0.216 119 D C 2.041 178.286 176.300 -0.091 0.000 0.968 119 D CA 1.400 55.342 54.000 -0.097 0.000 0.899 119 D CB 0.225 40.880 40.800 -0.242 0.000 0.907 119 D HN 0.369 nan 8.370 nan 0.000 0.514 120 S N -1.158 114.475 115.700 -0.111 0.000 2.558 120 S HA 0.255 4.730 4.470 0.009 0.000 0.217 120 S C 1.464 175.979 174.600 -0.142 0.000 0.975 120 S CA 0.753 58.886 58.200 -0.112 0.000 0.912 120 S CB 0.306 63.487 63.200 -0.033 0.000 0.776 120 S HN 0.326 nan 8.310 nan 0.000 0.526 121 G N 1.953 110.663 108.800 -0.151 0.000 2.164 121 G HA2 -0.233 3.732 3.960 0.009 0.000 0.212 121 G HA3 -0.233 3.732 3.960 0.009 0.000 0.212 121 G C 0.201 174.980 174.900 -0.202 0.000 1.031 121 G CA -0.261 44.749 45.100 -0.149 0.000 0.730 121 G HN 0.522 nan 8.290 nan 0.000 0.501 122 R N -1.010 119.258 120.500 -0.386 0.000 3.416 122 R HA -0.198 4.147 4.340 0.009 0.000 0.263 122 R C -0.172 176.033 176.300 -0.158 0.000 1.053 122 R CA 1.194 56.849 56.100 -0.743 0.000 0.705 122 R CB -1.227 28.731 30.300 -0.570 0.000 1.124 122 R HN 0.540 nan 8.270 nan 0.000 0.444 123 D N -0.230 120.203 120.400 0.055 0.000 2.428 123 D HA 0.353 4.998 4.640 0.009 0.000 0.221 123 D C 0.932 177.484 176.300 0.419 0.000 1.123 123 D CA 0.383 54.511 54.000 0.213 0.000 0.869 123 D CB 1.134 42.001 40.800 0.112 0.000 1.032 123 D HN 0.270 nan 8.370 nan 0.000 0.506 124 A N 4.694 127.774 122.820 0.434 0.000 1.970 124 A HA -0.134 4.191 4.320 0.009 0.000 0.216 124 A C 1.888 179.605 177.584 0.221 0.000 1.170 124 A CA 0.595 52.867 52.037 0.392 0.000 0.645 124 A CB -0.169 19.023 19.000 0.320 0.000 0.816 124 A HN 0.555 nan 8.150 nan 0.000 0.447 125 N N -0.317 118.489 118.700 0.177 0.000 2.058 125 N HA -0.179 4.567 4.740 0.009 0.000 0.191 125 N C 1.526 177.046 175.510 0.016 0.000 1.037 125 N CA 1.744 54.837 53.050 0.072 0.000 0.848 125 N CB -0.767 37.779 38.487 0.100 0.000 1.021 125 N HN 0.544 nan 8.380 nan 0.000 0.422 126 F N 2.170 122.108 119.950 -0.020 0.000 2.065 126 F HA -0.211 4.321 4.527 0.008 0.000 0.298 126 F C 2.270 178.019 175.800 -0.085 0.000 1.112 126 F CA 1.636 59.616 58.000 -0.033 0.000 1.212 126 F CB -0.798 38.207 39.000 0.008 0.000 0.975 126 F HN -0.052 nan 8.300 nan 0.000 0.476 127 T N 0.958 115.517 114.554 0.007 0.000 2.788 127 T HA -0.194 4.161 4.350 0.009 0.000 0.268 127 T C 2.059 176.432 174.700 -0.544 0.000 1.044 127 T CA 1.490 63.540 62.100 -0.083 0.000 1.139 127 T CB -0.388 68.689 68.868 0.347 0.000 0.867 127 T HN 0.304 nan 8.240 nan 0.000 0.454 128 R N 1.046 121.022 120.500 -0.874 0.000 2.080 128 R HA -0.128 4.217 4.340 0.009 0.000 0.236 128 R C 2.187 177.718 176.300 -1.282 0.000 1.137 128 R CA 1.492 56.536 56.100 -1.760 0.000 0.943 128 R CB -0.107 29.456 30.300 -1.229 0.000 0.846 128 R HN 0.214 nan 8.270 nan 0.000 0.431 129 E N 0.884 120.651 120.200 -0.722 0.000 2.204 129 E HA -0.185 4.170 4.350 0.009 0.000 0.195 129 E C 1.977 178.348 176.600 -0.380 0.000 0.990 129 E CA 0.633 56.775 56.400 -0.430 0.000 0.821 129 E CB -0.218 29.349 29.700 -0.222 0.000 0.750 129 E HN 0.428 nan 8.360 nan 0.000 0.477 130 L N -0.306 120.624 121.223 -0.489 0.000 2.072 130 L HA -0.105 4.240 4.340 0.009 0.000 0.205 130 L C 2.276 179.020 176.870 -0.211 0.000 1.079 130 L CA 0.871 55.508 54.840 -0.339 0.000 0.752 130 L CB -0.272 41.542 42.059 -0.408 0.000 0.906 130 L HN 0.074 nan 8.230 nan 0.000 0.436 131 F N -0.423 119.171 119.950 -0.592 0.000 2.161 131 F HA -0.310 4.222 4.527 0.010 0.000 0.300 131 F C 2.234 177.838 175.800 -0.326 0.000 1.089 131 F CA 1.600 59.146 58.000 -0.756 0.000 1.282 131 F CB -0.192 38.162 39.000 -1.077 0.000 1.010 131 F HN 0.089 nan 8.300 nan 0.000 0.485 132 Y N 0.753 120.922 120.300 -0.219 0.000 2.263 132 Y HA -0.134 4.420 4.550 0.007 0.000 0.292 132 Y C 2.466 178.229 175.900 -0.227 0.000 1.130 132 Y CA 1.287 59.283 58.100 -0.173 0.000 1.179 132 Y CB -1.258 37.120 38.460 -0.135 0.000 0.998 132 Y HN 0.156 nan 8.280 nan 0.000 0.532 133 K N 0.302 120.652 120.400 -0.083 0.000 2.148 133 K HA -0.121 4.204 4.320 0.009 0.000 0.204 133 K C 1.633 178.094 176.600 -0.232 0.000 1.050 133 K CA 1.202 57.411 56.287 -0.129 0.000 0.942 133 K CB -0.266 32.162 32.500 -0.120 0.000 0.724 133 K HN 0.282 nan 8.250 nan 0.000 0.446 134 L N -0.725 120.221 121.223 -0.462 0.000 2.249 134 L HA 0.077 4.422 4.340 0.009 0.000 0.207 134 L C 1.083 177.563 176.870 -0.651 0.000 1.090 134 L CA 0.400 54.806 54.840 -0.723 0.000 0.802 134 L CB 0.144 41.419 42.059 -1.308 0.000 0.947 134 L HN 0.115 nan 8.230 nan 0.000 0.453 135 F N -1.744 118.085 119.950 -0.201 0.000 2.817 135 F HA 0.209 4.742 4.527 0.009 0.000 0.333 135 F C 1.968 177.699 175.800 -0.115 0.000 1.085 135 F CA -0.719 57.150 58.000 -0.219 0.000 1.170 135 F CB -0.274 38.435 39.000 -0.484 0.000 1.066 135 F HN -0.194 nan 8.300 nan 0.000 0.564 136 K N 1.330 121.737 120.400 0.011 0.000 2.074 136 K HA -0.213 4.112 4.320 0.009 0.000 0.209 136 K C 1.916 178.469 176.600 -0.078 0.000 1.048 136 K CA 1.883 58.121 56.287 -0.080 0.000 0.926 136 K CB -0.053 32.322 32.500 -0.208 0.000 0.713 136 K HN 0.241 nan 8.250 nan 0.000 0.444 137 E N 0.619 120.788 120.200 -0.052 0.000 2.033 137 E HA -0.234 4.122 4.350 0.009 0.000 0.199 137 E C 1.734 178.349 176.600 0.026 0.000 1.011 137 E CA 1.888 58.268 56.400 -0.033 0.000 0.815 137 E CB -0.126 29.564 29.700 -0.018 0.000 0.755 137 E HN 0.435 nan 8.360 nan 0.000 0.451 138 D N 0.088 120.544 120.400 0.093 0.000 2.178 138 D HA -0.144 4.501 4.640 0.009 0.000 0.201 138 D C 2.063 178.530 176.300 0.278 0.000 0.980 138 D CA 0.849 54.952 54.000 0.172 0.000 0.842 138 D CB -0.082 40.813 40.800 0.158 0.000 0.948 138 D HN 0.287 nan 8.370 nan 0.000 0.472 139 I N 0.703 121.423 120.570 0.251 0.000 2.333 139 I HA -0.176 3.999 4.170 0.009 0.000 0.246 139 I C 2.493 178.637 176.117 0.044 0.000 1.106 139 I CA 0.472 61.892 61.300 0.200 0.000 1.411 139 I CB -0.097 38.016 38.000 0.187 0.000 1.082 139 I HN -0.057 nan 8.210 nan 0.000 0.420 140 L N -0.056 121.152 121.223 -0.025 0.000 2.093 140 L HA -0.197 4.148 4.340 0.009 0.000 0.208 140 L C 2.767 179.630 176.870 -0.011 0.000 1.085 140 L CA 1.283 56.078 54.840 -0.075 0.000 0.755 140 L CB -0.552 41.391 42.059 -0.194 0.000 0.904 140 L HN 0.276 nan 8.230 nan 0.000 0.435 141 S N 0.004 115.714 115.700 0.017 0.000 2.356 141 S HA -0.194 4.281 4.470 0.009 0.000 0.223 141 S C 2.149 176.774 174.600 0.042 0.000 1.032 141 S CA 1.341 59.563 58.200 0.036 0.000 1.005 141 S CB -0.074 63.160 63.200 0.058 0.000 0.867 141 S HN 0.429 nan 8.310 nan 0.000 0.449 142 A N 1.353 124.211 122.820 0.064 0.000 1.933 142 A HA 0.045 4.370 4.320 0.009 0.000 0.218 142 A C 2.149 179.722 177.584 -0.018 0.000 1.175 142 A CA 1.444 53.498 52.037 0.028 0.000 0.628 142 A CB -0.769 18.249 19.000 0.029 0.000 0.814 142 A HN 0.646 nan 8.150 nan 0.000 0.444 143 I N -0.744 119.827 120.570 0.002 0.000 2.226 143 I HA -0.257 3.918 4.170 0.009 0.000 0.245 143 I C 2.562 178.717 176.117 0.063 0.000 1.100 143 I CA 1.267 62.589 61.300 0.038 0.000 1.374 143 I CB -0.321 37.717 38.000 0.063 0.000 1.057 143 I HN 0.263 nan 8.210 nan 0.000 0.413 144 K N 1.170 121.595 120.400 0.041 0.000 2.001 144 K HA -0.230 4.095 4.320 0.009 0.000 0.214 144 K C 1.888 178.506 176.600 0.029 0.000 1.050 144 K CA 1.895 58.205 56.287 0.038 0.000 0.934 144 K CB -0.297 32.217 32.500 0.022 0.000 0.718 144 K HN 0.443 nan 8.250 nan 0.000 0.443 145 E N -0.191 120.010 120.200 0.001 0.000 2.265 145 E HA -0.056 4.299 4.350 0.009 0.000 0.196 145 E C 1.126 177.701 176.600 -0.042 0.000 0.996 145 E CA 0.382 56.766 56.400 -0.028 0.000 0.832 145 E CB -0.128 29.535 29.700 -0.060 0.000 0.756 145 E HN 0.470 nan 8.360 nan 0.000 0.491 146 G N 2.037 110.818 108.800 -0.032 0.000 2.569 146 G HA2 -0.416 3.549 3.960 0.009 0.000 0.259 146 G HA3 -0.416 3.549 3.960 0.009 0.000 0.259 146 G C -0.056 174.720 174.900 -0.207 0.000 1.263 146 G CA 0.019 45.069 45.100 -0.084 0.000 0.928 146 G HN 0.439 nan 8.290 nan 0.000 0.572 147 R N 0.000 120.354 120.500 -0.244 0.000 2.786 147 R HA 0.000 4.345 4.340 0.009 0.000 0.208 147 R CA 0.000 55.930 56.100 -0.283 0.000 0.921 147 R CB 0.000 30.165 30.300 -0.225 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535