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 3io8_1_A DATA FIRST_RESID -3 DATA SEQUENCE PLGSMSQSNR ELVVDFLSYK LSQKGYSWSQ XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXMAAV KQALREAGDE DATA SEQUENCE FELRYRRAFS DLXXXLHITP GTAYQSFEQV VNELFRDGVN WGRIVAFFSF DATA SEQUENCE GGALCVESVD KEMQVLVSRI AAWMATYLND HLEPWIQENG GWDTFVELYG DATA SEQUENCE N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.293 177.300 -0.011 0.000 1.155 -3 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 -3 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 -2 L N 0.931 122.148 121.223 -0.011 0.000 2.292 -2 L HA 0.735 5.074 4.340 -0.001 0.000 0.284 -2 L C 1.189 178.054 176.870 -0.010 0.000 1.065 -2 L CA -0.195 54.639 54.840 -0.011 0.000 0.806 -2 L CB 1.268 43.321 42.059 -0.012 0.000 1.175 -2 L HN 0.687 nan 8.230 nan 0.000 0.431 -1 G N 0.950 109.744 108.800 -0.010 0.000 2.583 -1 G HA2 0.250 4.209 3.960 -0.001 0.000 0.280 -1 G HA3 0.250 4.209 3.960 -0.001 0.000 0.280 -1 G C -0.382 174.514 174.900 -0.008 0.000 1.376 -1 G CA -0.476 44.620 45.100 -0.008 0.000 1.043 -1 G HN 0.498 nan 8.290 nan 0.000 0.538 0 S N -0.833 114.863 115.700 -0.006 0.000 2.537 0 S HA 0.016 4.486 4.470 -0.001 0.000 0.286 0 S C 1.755 176.350 174.600 -0.009 0.000 1.299 0 S CA -0.233 57.963 58.200 -0.006 0.000 1.067 0 S CB 0.121 63.319 63.200 -0.003 0.000 0.864 0 S HN 0.383 nan 8.310 nan 0.000 0.494 1 M N 3.971 123.565 119.600 -0.010 0.000 2.374 1 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 1 M C 2.260 178.552 176.300 -0.013 0.000 1.067 1 M CA 1.349 56.642 55.300 -0.012 0.000 1.103 1 M CB -0.394 32.199 32.600 -0.012 0.000 1.402 1 M HN 0.879 nan 8.290 nan 0.000 0.444 2 S N -0.633 115.061 115.700 -0.009 0.000 2.406 2 S HA -0.047 4.422 4.470 -0.001 0.000 0.224 2 S C 1.839 176.434 174.600 -0.008 0.000 1.030 2 S CA 0.314 58.509 58.200 -0.008 0.000 0.958 2 S CB -0.198 63.000 63.200 -0.003 0.000 0.811 2 S HN 0.363 nan 8.310 nan 0.000 0.489 3 Q N 1.695 121.491 119.800 -0.007 0.000 2.167 3 Q HA -0.006 4.333 4.340 -0.001 0.000 0.202 3 Q C 2.457 178.447 176.000 -0.017 0.000 0.970 3 Q CA 1.484 57.283 55.803 -0.008 0.000 0.855 3 Q CB -0.959 27.776 28.738 -0.004 0.000 0.911 3 Q HN 0.682 nan 8.270 nan 0.000 0.438 4 S N 1.251 116.940 115.700 -0.019 0.000 2.343 4 S HA -0.149 4.320 4.470 -0.001 0.000 0.219 4 S C 1.601 176.183 174.600 -0.030 0.000 1.033 4 S CA 1.385 59.571 58.200 -0.025 0.000 1.014 4 S CB -0.041 63.145 63.200 -0.023 0.000 0.915 4 S HN 0.313 nan 8.310 nan 0.000 0.435 5 N N 1.255 119.939 118.700 -0.027 0.000 2.223 5 N HA -0.055 4.684 4.740 -0.001 0.000 0.185 5 N C 1.833 177.322 175.510 -0.035 0.000 1.016 5 N CA 1.082 54.113 53.050 -0.031 0.000 0.863 5 N CB -0.546 37.925 38.487 -0.026 0.000 0.983 5 N HN 0.579 nan 8.380 nan 0.000 0.429 6 R N 1.011 121.493 120.500 -0.030 0.000 2.115 6 R HA 0.009 4.348 4.340 -0.001 0.000 0.226 6 R C 1.781 178.043 176.300 -0.064 0.000 1.100 6 R CA 0.966 57.045 56.100 -0.034 0.000 0.980 6 R CB 0.015 30.307 30.300 -0.013 0.000 0.875 6 R HN 0.251 nan 8.270 nan 0.000 0.445 7 E N 0.190 120.355 120.200 -0.059 0.000 2.150 7 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 7 E C 1.839 178.385 176.600 -0.089 0.000 0.985 7 E CA 0.841 57.195 56.400 -0.077 0.000 0.814 7 E CB 0.066 29.734 29.700 -0.054 0.000 0.752 7 E HN 0.261 nan 8.360 nan 0.000 0.466 8 L N -0.041 121.142 121.223 -0.066 0.000 2.095 8 L HA -0.077 4.262 4.340 -0.001 0.000 0.204 8 L C 2.129 178.975 176.870 -0.039 0.000 1.080 8 L CA 1.158 55.967 54.840 -0.050 0.000 0.759 8 L CB -0.374 41.657 42.059 -0.046 0.000 0.914 8 L HN -0.017 nan 8.230 nan 0.000 0.439 9 V N -0.782 119.098 119.914 -0.055 0.000 2.332 9 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 9 V C 2.523 178.560 176.094 -0.094 0.000 1.055 9 V CA 1.809 64.085 62.300 -0.040 0.000 1.038 9 V CB -0.560 31.237 31.823 -0.043 0.000 0.651 9 V HN 0.359 nan 8.190 nan 0.000 0.450 10 V N 0.197 119.976 119.914 -0.225 0.000 2.515 10 V HA -0.243 3.877 4.120 -0.001 0.000 0.250 10 V C 2.341 178.171 176.094 -0.439 0.000 1.058 10 V CA 2.192 64.177 62.300 -0.525 0.000 1.064 10 V CB -0.581 30.884 31.823 -0.596 0.000 0.675 10 V HN 0.677 nan 8.190 nan 0.000 0.461 11 D N -0.201 120.073 120.400 -0.210 0.000 2.091 11 D HA -0.203 4.436 4.640 -0.001 0.000 0.199 11 D C 2.033 178.320 176.300 -0.021 0.000 0.980 11 D CA 1.221 55.148 54.000 -0.122 0.000 0.831 11 D CB -0.004 40.752 40.800 -0.072 0.000 0.987 11 D HN 0.421 nan 8.370 nan 0.000 0.460 12 F N 1.177 121.074 119.950 -0.087 0.000 2.365 12 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 12 F C 2.064 177.887 175.800 0.038 0.000 1.090 12 F CA 0.697 58.695 58.000 -0.003 0.000 1.408 12 F CB -0.018 38.976 39.000 -0.011 0.000 1.060 12 F HN -0.052 nan 8.300 nan 0.000 0.534 13 L N -1.138 120.110 121.223 0.042 0.000 2.162 13 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 13 L C 2.469 179.347 176.870 0.014 0.000 1.086 13 L CA 0.970 55.821 54.840 0.018 0.000 0.778 13 L CB -0.718 41.371 42.059 0.049 0.000 0.928 13 L HN 0.006 nan 8.230 nan 0.000 0.446 14 S N -0.561 115.134 115.700 -0.010 0.000 2.368 14 S HA -0.245 4.224 4.470 -0.001 0.000 0.225 14 S C 1.877 176.529 174.600 0.088 0.000 1.030 14 S CA 1.254 59.512 58.200 0.097 0.000 0.999 14 S CB -0.511 62.718 63.200 0.048 0.000 0.844 14 S HN 0.365 nan 8.310 nan 0.000 0.459 15 Y N 2.823 123.054 120.300 -0.115 0.000 2.165 15 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 15 Y C 1.958 177.767 175.900 -0.153 0.000 1.155 15 Y CA 1.337 59.353 58.100 -0.140 0.000 1.164 15 Y CB -0.206 38.129 38.460 -0.209 0.000 0.978 15 Y HN 0.009 nan 8.280 nan 0.000 0.513 16 K N 0.051 120.296 120.400 -0.258 0.000 2.155 16 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 16 K C 2.204 178.738 176.600 -0.109 0.000 1.052 16 K CA 0.994 57.112 56.287 -0.283 0.000 0.948 16 K CB -0.592 31.750 32.500 -0.263 0.000 0.728 16 K HN 0.407 nan 8.250 nan 0.000 0.448 17 L N 1.355 122.584 121.223 0.010 0.000 2.131 17 L HA -0.112 4.227 4.340 -0.001 0.000 0.206 17 L C 2.552 179.475 176.870 0.089 0.000 1.087 17 L CA 1.191 56.125 54.840 0.157 0.000 0.767 17 L CB -0.513 41.691 42.059 0.240 0.000 0.917 17 L HN 0.196 nan 8.230 nan 0.000 0.441 18 S N -0.650 115.058 115.700 0.014 0.000 2.399 18 S HA -0.243 4.226 4.470 -0.001 0.000 0.231 18 S C 1.843 176.375 174.600 -0.113 0.000 1.022 18 S CA 1.027 59.213 58.200 -0.023 0.000 0.983 18 S CB -0.287 62.918 63.200 0.008 0.000 0.803 18 S HN 0.468 nan 8.310 nan 0.000 0.480 19 Q N 0.399 120.076 119.800 -0.206 0.000 2.119 19 Q HA 0.123 4.463 4.340 -0.001 0.000 0.201 19 Q C 1.481 177.380 176.000 -0.169 0.000 0.972 19 Q CA 0.834 56.499 55.803 -0.230 0.000 0.847 19 Q CB -0.043 28.488 28.738 -0.344 0.000 0.903 19 Q HN 0.332 nan 8.270 nan 0.000 0.433 20 K N -0.207 120.107 120.400 -0.144 0.000 2.520 20 K HA 0.094 4.414 4.320 -0.001 0.000 0.205 20 K C 0.117 176.466 176.600 -0.419 0.000 1.035 20 K CA 0.328 56.514 56.287 -0.169 0.000 1.188 20 K CB 0.627 33.114 32.500 -0.022 0.000 0.894 20 K HN 0.371 nan 8.250 nan 0.000 0.497 21 G N 1.321 109.912 108.800 -0.350 0.000 2.212 21 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.255 21 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.255 21 G C -0.517 174.026 174.900 -0.595 0.000 1.062 21 G CA 0.214 45.055 45.100 -0.432 0.000 0.815 21 G HN 0.245 nan 8.290 nan 0.000 0.497 22 Y N -0.665 119.630 120.300 -0.008 0.000 2.698 22 Y HA 0.819 5.368 4.550 -0.001 0.000 0.332 22 Y C 0.466 176.384 175.900 0.030 0.000 1.119 22 Y CA -1.135 56.970 58.100 0.008 0.000 1.109 22 Y CB 1.919 40.387 38.460 0.012 0.000 1.308 22 Y HN 0.775 nan 8.280 nan 0.000 0.499 23 S N -0.209 115.639 115.700 0.247 0.000 2.543 23 S HA 0.167 4.636 4.470 -0.001 0.000 0.271 23 S C -0.373 174.345 174.600 0.197 0.000 1.148 23 S CA -0.997 57.318 58.200 0.191 0.000 0.914 23 S CB 0.849 64.130 63.200 0.135 0.000 1.096 23 S HN 0.956 nan 8.310 nan 0.000 0.471 24 W N 3.837 125.165 121.300 0.046 0.000 2.355 24 W HA 0.030 4.690 4.660 0.000 0.000 0.309 24 W C 0.365 176.899 176.519 0.024 0.000 1.206 24 W CA 1.873 59.235 57.345 0.029 0.000 1.284 24 W CB -0.450 29.026 29.460 0.027 0.000 1.145 24 W HN 0.948 nan 8.180 nan 0.000 0.502 25 S N -1.174 114.663 115.700 0.228 0.000 2.794 25 S HA 0.287 4.756 4.470 -0.001 0.000 0.299 25 S C -0.404 174.253 174.600 0.096 0.000 1.179 25 S CA -0.889 57.379 58.200 0.113 0.000 0.838 25 S CB 2.372 65.684 63.200 0.187 0.000 1.206 25 S HN 0.230 nan 8.310 nan 0.000 0.523 84 A N 0.577 123.441 122.820 0.074 0.000 1.930 84 A HA 0.416 4.736 4.320 -0.001 0.000 0.217 84 A C 2.063 179.686 177.584 0.065 0.000 1.175 84 A CA 2.160 54.248 52.037 0.085 0.000 0.627 84 A CB -1.058 18.049 19.000 0.178 0.000 0.815 84 A HN 0.786 nan 8.150 nan 0.000 0.443 85 A N -0.753 122.110 122.820 0.072 0.000 2.014 85 A HA 0.148 4.468 4.320 -0.001 0.000 0.218 85 A C 2.128 179.743 177.584 0.052 0.000 1.163 85 A CA 1.453 53.531 52.037 0.068 0.000 0.652 85 A CB -0.552 18.495 19.000 0.078 0.000 0.808 85 A HN 0.321 nan 8.150 nan 0.000 0.449 86 V N 0.064 119.984 119.914 0.010 0.000 2.379 86 V HA -0.215 3.905 4.120 -0.001 0.000 0.245 86 V C 2.362 178.399 176.094 -0.096 0.000 1.044 86 V CA 2.112 64.388 62.300 -0.040 0.000 1.036 86 V CB -0.619 31.082 31.823 -0.202 0.000 0.664 86 V HN 0.515 nan 8.190 nan 0.000 0.453 87 K N -0.252 120.084 120.400 -0.107 0.000 2.020 87 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 87 K C 2.342 178.917 176.600 -0.042 0.000 1.050 87 K CA 1.660 57.884 56.287 -0.105 0.000 0.929 87 K CB -0.258 32.201 32.500 -0.068 0.000 0.714 87 K HN 0.346 nan 8.250 nan 0.000 0.443 88 Q N -0.081 119.726 119.800 0.013 0.000 2.119 88 Q HA -0.069 4.271 4.340 -0.001 0.000 0.201 88 Q C 2.130 178.171 176.000 0.069 0.000 0.972 88 Q CA 1.529 57.362 55.803 0.050 0.000 0.847 88 Q CB -0.356 28.428 28.738 0.077 0.000 0.903 88 Q HN 0.355 nan 8.270 nan 0.000 0.433 89 A N 0.514 123.388 122.820 0.090 0.000 1.933 89 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 89 A C 2.115 179.829 177.584 0.216 0.000 1.175 89 A CA 1.249 53.384 52.037 0.164 0.000 0.628 89 A CB -0.531 18.610 19.000 0.235 0.000 0.814 89 A HN 0.328 nan 8.150 nan 0.000 0.444 90 L N -0.493 120.795 121.223 0.107 0.000 2.131 90 L HA -0.011 4.329 4.340 -0.001 0.000 0.206 90 L C 2.437 179.312 176.870 0.009 0.000 1.087 90 L CA 1.425 56.264 54.840 -0.000 0.000 0.767 90 L CB -0.408 41.461 42.059 -0.317 0.000 0.917 90 L HN 0.290 nan 8.230 nan 0.000 0.441 91 R N -0.057 120.447 120.500 0.006 0.000 2.091 91 R HA -0.213 4.126 4.340 -0.001 0.000 0.238 91 R C 2.043 178.390 176.300 0.078 0.000 1.136 91 R CA 1.934 58.051 56.100 0.028 0.000 0.959 91 R CB -0.353 29.961 30.300 0.023 0.000 0.856 91 R HN 0.691 nan 8.270 nan 0.000 0.437 92 E N 0.061 120.324 120.200 0.104 0.000 2.190 92 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 92 E C 1.888 178.593 176.600 0.174 0.000 0.978 92 E CA 0.718 57.192 56.400 0.123 0.000 0.839 92 E CB -0.085 29.677 29.700 0.104 0.000 0.787 92 E HN 0.217 nan 8.360 nan 0.000 0.473 93 A N 1.819 124.774 122.820 0.225 0.000 1.972 93 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 93 A C 2.429 180.209 177.584 0.326 0.000 1.169 93 A CA 1.561 53.794 52.037 0.326 0.000 0.635 93 A CB -1.202 18.060 19.000 0.436 0.000 0.810 93 A HN 0.408 nan 8.150 nan 0.000 0.446 94 G N 0.149 109.089 108.800 0.233 0.000 2.433 94 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 94 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 94 G C 1.075 176.135 174.900 0.267 0.000 1.186 94 G CA 1.192 46.430 45.100 0.229 0.000 0.779 94 G HN 0.472 nan 8.290 nan 0.000 0.543 95 D N 0.435 120.948 120.400 0.189 0.000 2.144 95 D HA -0.078 4.561 4.640 -0.001 0.000 0.199 95 D C 2.257 178.673 176.300 0.194 0.000 0.984 95 D CA 1.264 55.362 54.000 0.163 0.000 0.834 95 D CB -0.279 40.587 40.800 0.111 0.000 0.955 95 D HN 0.353 nan 8.370 nan 0.000 0.465 96 E N -0.067 120.260 120.200 0.212 0.000 2.077 96 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 96 E C 1.805 178.552 176.600 0.246 0.000 0.989 96 E CA 0.667 57.182 56.400 0.193 0.000 0.800 96 E CB -0.489 29.332 29.700 0.201 0.000 0.746 96 E HN 0.297 nan 8.360 nan 0.000 0.452 97 F N 1.158 121.248 119.950 0.234 0.000 2.113 97 F HA -0.091 4.434 4.527 -0.003 0.000 0.297 97 F C 2.097 178.143 175.800 0.410 0.000 1.103 97 F CA 1.699 59.908 58.000 0.349 0.000 1.248 97 F CB -0.002 39.233 39.000 0.393 0.000 0.999 97 F HN 0.060 nan 8.300 nan 0.000 0.475 98 E N 0.330 120.856 120.200 0.544 0.000 2.049 98 E HA -0.270 4.079 4.350 -0.001 0.000 0.198 98 E C 2.267 179.075 176.600 0.347 0.000 1.007 98 E CA 1.855 58.572 56.400 0.528 0.000 0.809 98 E CB -0.448 29.408 29.700 0.260 0.000 0.749 98 E HN 0.439 nan 8.360 nan 0.000 0.450 99 L N 0.463 121.788 121.223 0.170 0.000 1.989 99 L HA -0.212 4.127 4.340 -0.001 0.000 0.211 99 L C 2.602 179.425 176.870 -0.079 0.000 1.071 99 L CA 1.392 56.264 54.840 0.053 0.000 0.749 99 L CB -0.390 41.687 42.059 0.030 0.000 0.890 99 L HN 0.053 nan 8.230 nan 0.000 0.431 100 R N -1.088 119.273 120.500 -0.232 0.000 2.193 100 R HA -0.122 4.217 4.340 -0.001 0.000 0.229 100 R C 0.285 176.068 176.300 -0.862 0.000 1.110 100 R CA 1.051 56.774 56.100 -0.628 0.000 0.988 100 R CB -0.021 29.722 30.300 -0.928 0.000 0.871 100 R HN 0.355 nan 8.270 nan 0.000 0.458 101 Y N -1.164 119.013 120.300 -0.205 0.000 2.685 101 Y HA 0.325 4.873 4.550 -0.002 0.000 0.257 101 Y C 1.066 176.698 175.900 -0.447 0.000 1.053 101 Y CA -0.822 57.063 58.100 -0.358 0.000 1.106 101 Y CB 0.139 38.253 38.460 -0.578 0.000 1.193 101 Y HN -0.206 nan 8.280 nan 0.000 0.602 102 R N 0.903 121.380 120.500 -0.039 0.000 2.127 102 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 102 R C 2.348 178.627 176.300 -0.035 0.000 1.134 102 R CA 1.765 57.930 56.100 0.107 0.000 0.975 102 R CB 0.025 30.424 30.300 0.166 0.000 0.865 102 R HN 0.517 nan 8.270 nan 0.000 0.447 103 R N 0.103 120.551 120.500 -0.086 0.000 2.096 103 R HA -0.116 4.223 4.340 -0.001 0.000 0.240 103 R C 1.509 177.741 176.300 -0.114 0.000 1.139 103 R CA 1.814 57.875 56.100 -0.065 0.000 0.952 103 R CB -0.549 29.720 30.300 -0.051 0.000 0.854 103 R HN 0.083 nan 8.270 nan 0.000 0.436 104 A N 0.198 122.846 122.820 -0.286 0.000 2.412 104 A HA 0.228 4.548 4.320 -0.001 0.000 0.253 104 A C 0.326 177.773 177.584 -0.230 0.000 1.334 104 A CA -0.207 51.669 52.037 -0.269 0.000 0.929 104 A CB -0.300 18.517 19.000 -0.304 0.000 0.983 104 A HN 0.350 nan 8.150 nan 0.000 0.508 105 F N -0.093 119.915 119.950 0.097 0.000 2.682 105 F HA 0.126 4.651 4.527 -0.002 0.000 0.308 105 F C 1.292 177.145 175.800 0.090 0.000 1.093 105 F CA -0.553 57.516 58.000 0.114 0.000 1.244 105 F CB -0.159 38.914 39.000 0.123 0.000 1.052 105 F HN 0.190 nan 8.300 nan 0.000 0.573 106 S N 0.052 115.875 115.700 0.204 0.000 2.510 106 S HA 0.093 4.562 4.470 -0.001 0.000 0.279 106 S C 0.094 174.766 174.600 0.119 0.000 1.284 106 S CA -0.579 57.706 58.200 0.141 0.000 1.059 106 S CB 0.398 63.652 63.200 0.090 0.000 0.901 106 S HN 0.247 nan 8.310 nan 0.000 0.491 107 D N 0.737 121.200 120.400 0.105 0.000 2.755 107 D HA -0.134 4.505 4.640 -0.001 0.000 0.227 107 D C -0.146 176.213 176.300 0.097 0.000 1.211 107 D CA 1.174 55.225 54.000 0.085 0.000 0.663 107 D CB -1.493 39.347 40.800 0.066 0.000 0.983 107 D HN 0.648 nan 8.370 nan 0.000 0.407 113 H N 1.050 120.147 119.070 0.045 0.000 2.631 113 H HA -0.172 4.386 4.556 0.003 0.000 0.322 113 H C 0.224 175.583 175.328 0.052 0.000 1.035 113 H CA 1.239 57.312 56.048 0.042 0.000 1.070 113 H CB -0.114 29.670 29.762 0.037 0.000 1.622 113 H HN 0.474 nan 8.280 nan 0.000 0.373 114 I N 3.344 123.951 120.570 0.062 0.000 2.269 114 I HA 0.150 4.319 4.170 -0.001 0.000 0.293 114 I C 0.479 176.612 176.117 0.027 0.000 1.106 114 I CA 0.052 61.389 61.300 0.061 0.000 1.248 114 I CB 0.314 38.343 38.000 0.048 0.000 1.444 114 I HN 0.369 nan 8.210 nan 0.000 0.497 115 T N 3.309 117.896 114.554 0.056 0.000 2.907 115 T HA 0.543 4.892 4.350 -0.001 0.000 0.292 115 T C -2.176 172.570 174.700 0.077 0.000 1.043 115 T CA -1.766 60.359 62.100 0.043 0.000 1.003 115 T CB 1.854 70.744 68.868 0.037 0.000 1.084 115 T HN 0.225 nan 8.240 nan 0.000 0.483 116 P HA 0.082 nan 4.420 nan 0.000 0.225 116 P C 1.608 178.975 177.300 0.111 0.000 1.148 116 P CA 0.850 64.006 63.100 0.093 0.000 0.779 116 P CB -0.280 31.455 31.700 0.059 0.000 0.780 117 G N 0.448 109.302 108.800 0.090 0.000 2.575 117 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 117 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 117 G C 1.007 175.967 174.900 0.099 0.000 1.262 117 G CA 1.579 46.731 45.100 0.086 0.000 0.807 117 G HN 0.340 nan 8.290 nan 0.000 0.567 118 T N -0.762 113.853 114.554 0.102 0.000 3.287 118 T HA 0.642 4.992 4.350 -0.001 0.000 0.253 118 T C 1.803 176.570 174.700 0.112 0.000 0.975 118 T CA 0.729 62.886 62.100 0.095 0.000 0.912 118 T CB 0.861 69.778 68.868 0.081 0.000 1.071 118 T HN 0.364 nan 8.240 nan 0.000 0.578 119 A N 1.329 124.242 122.820 0.155 0.000 1.845 119 A HA -0.040 4.279 4.320 -0.001 0.000 0.215 119 A C 1.916 179.604 177.584 0.172 0.000 1.195 119 A CA 1.207 53.376 52.037 0.220 0.000 0.616 119 A CB -1.084 18.106 19.000 0.318 0.000 0.832 119 A HN 0.613 nan 8.150 nan 0.000 0.443 120 Y N 0.294 120.488 120.300 -0.176 0.000 2.242 120 Y HA -0.209 4.340 4.550 -0.002 0.000 0.291 120 Y C 2.589 178.346 175.900 -0.238 0.000 1.137 120 Y CA 2.219 59.862 58.100 -0.761 0.000 1.181 120 Y CB -0.410 37.289 38.460 -1.268 0.000 0.989 120 Y HN 0.507 nan 8.280 nan 0.000 0.527 121 Q N -0.220 119.511 119.800 -0.114 0.000 2.030 121 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 121 Q C 2.239 178.165 176.000 -0.124 0.000 0.986 121 Q CA 2.492 58.228 55.803 -0.113 0.000 0.843 121 Q CB -0.348 28.394 28.738 0.006 0.000 0.904 121 Q HN 0.485 nan 8.270 nan 0.000 0.420 122 S N 0.053 115.741 115.700 -0.021 0.000 2.442 122 S HA -0.106 4.363 4.470 -0.001 0.000 0.236 122 S C 1.255 175.883 174.600 0.047 0.000 1.007 122 S CA 1.010 59.224 58.200 0.024 0.000 0.965 122 S CB -0.299 62.954 63.200 0.088 0.000 0.773 122 S HN 0.487 nan 8.310 nan 0.000 0.504 123 F N 2.433 122.293 119.950 -0.149 0.000 2.147 123 F HA 0.120 4.646 4.527 -0.002 0.000 0.291 123 F C 2.311 177.988 175.800 -0.205 0.000 1.093 123 F CA 1.155 59.103 58.000 -0.087 0.000 1.263 123 F CB -0.359 38.607 39.000 -0.056 0.000 1.036 123 F HN 0.088 nan 8.300 nan 0.000 0.481 124 E N 0.306 120.259 120.200 -0.411 0.000 2.396 124 E HA -0.252 4.098 4.350 -0.001 0.000 0.200 124 E C 1.576 177.973 176.600 -0.338 0.000 1.023 124 E CA 1.382 57.492 56.400 -0.483 0.000 0.857 124 E CB -0.116 29.178 29.700 -0.676 0.000 0.775 124 E HN 0.691 nan 8.360 nan 0.000 0.525 125 Q N -0.615 119.016 119.800 -0.281 0.000 2.324 125 Q HA 0.025 4.364 4.340 -0.001 0.000 0.207 125 Q C 2.297 178.172 176.000 -0.207 0.000 0.928 125 Q CA 0.607 56.296 55.803 -0.191 0.000 0.890 125 Q CB 0.436 29.096 28.738 -0.131 0.000 1.001 125 Q HN 0.107 nan 8.270 nan 0.000 0.517 126 V N 0.708 120.478 119.914 -0.240 0.000 2.407 126 V HA -0.212 3.908 4.120 -0.001 0.000 0.248 126 V C 2.139 178.013 176.094 -0.367 0.000 1.055 126 V CA 1.449 63.574 62.300 -0.292 0.000 1.049 126 V CB -0.264 31.377 31.823 -0.303 0.000 0.662 126 V HN 0.176 nan 8.190 nan 0.000 0.455 127 V N 0.069 119.735 119.914 -0.413 0.000 2.323 127 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 127 V C 2.300 178.286 176.094 -0.180 0.000 1.041 127 V CA 1.869 63.958 62.300 -0.352 0.000 1.025 127 V CB -0.972 30.516 31.823 -0.558 0.000 0.656 127 V HN 0.488 nan 8.190 nan 0.000 0.451 128 N N 0.443 119.042 118.700 -0.169 0.000 2.060 128 N HA -0.230 4.510 4.740 -0.001 0.000 0.195 128 N C 1.916 177.384 175.510 -0.069 0.000 1.028 128 N CA 1.913 54.923 53.050 -0.066 0.000 0.861 128 N CB -0.365 38.070 38.487 -0.087 0.000 1.029 128 N HN 0.588 nan 8.380 nan 0.000 0.428 129 E N 0.463 120.583 120.200 -0.133 0.000 2.106 129 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 129 E C 1.840 178.329 176.600 -0.185 0.000 0.984 129 E CA 0.361 56.676 56.400 -0.142 0.000 0.806 129 E CB -0.507 29.098 29.700 -0.159 0.000 0.750 129 E HN 0.229 nan 8.360 nan 0.000 0.458 130 L N -0.276 120.784 121.223 -0.272 0.000 1.990 130 L HA -0.124 4.216 4.340 -0.001 0.000 0.213 130 L C 1.522 178.095 176.870 -0.495 0.000 1.072 130 L CA 1.870 56.444 54.840 -0.444 0.000 0.755 130 L CB -0.594 41.098 42.059 -0.613 0.000 0.889 130 L HN 0.189 nan 8.230 nan 0.000 0.432 131 F N -0.816 119.036 119.950 -0.163 0.000 2.645 131 F HA 0.238 4.765 4.527 -0.001 0.000 0.300 131 F C 2.133 177.860 175.800 -0.121 0.000 1.115 131 F CA 0.092 58.001 58.000 -0.153 0.000 1.355 131 F CB -0.551 38.365 39.000 -0.139 0.000 1.026 131 F HN 0.049 nan 8.300 nan 0.000 0.536 132 R N 1.559 122.056 120.500 -0.005 0.000 2.140 132 R HA -0.236 4.104 4.340 -0.001 0.000 0.250 132 R C 0.794 177.088 176.300 -0.010 0.000 1.150 132 R CA 2.386 58.475 56.100 -0.019 0.000 0.966 132 R CB -0.308 29.958 30.300 -0.056 0.000 0.869 132 R HN 0.336 nan 8.270 nan 0.000 0.445 133 D N -1.762 118.626 120.400 -0.020 0.000 2.623 133 D HA 0.266 4.905 4.640 -0.001 0.000 0.252 133 D C 0.011 176.307 176.300 -0.007 0.000 1.294 133 D CA 0.352 54.344 54.000 -0.013 0.000 0.824 133 D CB 0.639 41.425 40.800 -0.023 0.000 1.070 133 D HN 0.400 nan 8.370 nan 0.000 0.487 134 G N -0.982 107.819 108.800 0.003 0.000 2.334 134 G HA2 0.263 4.222 3.960 -0.001 0.000 0.566 134 G HA3 0.263 4.222 3.960 -0.001 0.000 0.566 134 G C -1.388 173.471 174.900 -0.069 0.000 1.413 134 G CA -0.566 44.522 45.100 -0.021 0.000 0.993 134 G HN 0.205 nan 8.290 nan 0.000 0.642 135 V N 0.808 120.521 119.914 -0.335 0.000 2.850 135 V HA 0.914 5.034 4.120 -0.001 0.000 0.315 135 V C 0.263 175.694 176.094 -1.105 0.000 1.064 135 V CA -0.165 61.710 62.300 -0.708 0.000 0.979 135 V CB 1.815 32.821 31.823 -1.361 0.000 1.039 135 V HN 1.492 nan 8.190 nan 0.000 0.452 136 N N -0.364 117.720 118.700 -1.027 0.000 3.106 136 N HA 0.291 5.030 4.740 -0.001 0.000 0.253 136 N C -0.299 174.881 175.510 -0.549 0.000 1.506 136 N CA -0.949 51.597 53.050 -0.841 0.000 0.876 136 N CB 0.620 39.025 38.487 -0.138 0.000 1.452 136 N HN 0.468 nan 8.380 nan 0.000 0.542 137 W N -0.865 120.511 121.300 0.127 0.000 2.425 137 W HA 0.158 4.817 4.660 -0.002 0.000 0.277 137 W C 2.089 178.687 176.519 0.131 0.000 1.231 137 W CA 0.723 58.200 57.345 0.219 0.000 1.248 137 W CB -0.044 29.682 29.460 0.443 0.000 1.117 137 W HN 0.806 nan 8.180 nan 0.000 0.568 138 G N 0.183 109.228 108.800 0.410 0.000 2.430 138 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.216 138 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.216 138 G C 1.487 176.480 174.900 0.155 0.000 1.146 138 G CA 0.325 45.638 45.100 0.354 0.000 0.793 138 G HN 0.172 nan 8.290 nan 0.000 0.537 139 R N -0.249 120.275 120.500 0.040 0.000 2.119 139 R HA 0.201 4.540 4.340 -0.001 0.000 0.222 139 R C 2.429 178.746 176.300 0.027 0.000 1.088 139 R CA 0.484 56.503 56.100 -0.135 0.000 0.984 139 R CB -0.239 29.843 30.300 -0.365 0.000 0.884 139 R HN 0.356 nan 8.270 nan 0.000 0.447 140 I N 0.281 120.994 120.570 0.237 0.000 2.286 140 I HA -0.246 3.923 4.170 -0.001 0.000 0.248 140 I C 2.057 178.501 176.117 0.545 0.000 1.115 140 I CA 1.098 62.673 61.300 0.458 0.000 1.392 140 I CB -0.203 38.014 38.000 0.361 0.000 1.065 140 I HN -0.043 nan 8.210 nan 0.000 0.418 141 V N 1.053 121.130 119.914 0.273 0.000 2.358 141 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 141 V C 2.752 178.737 176.094 -0.182 0.000 1.047 141 V CA 1.851 64.207 62.300 0.092 0.000 1.035 141 V CB -1.081 30.737 31.823 -0.009 0.000 0.658 141 V HN 0.482 nan 8.190 nan 0.000 0.452 142 A N -0.190 122.434 122.820 -0.326 0.000 1.940 142 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 142 A C 2.099 179.672 177.584 -0.019 0.000 1.176 142 A CA 2.042 53.868 52.037 -0.353 0.000 0.631 142 A CB -0.695 18.205 19.000 -0.167 0.000 0.814 142 A HN 0.555 nan 8.150 nan 0.000 0.446 143 F N -0.433 119.493 119.950 -0.040 0.000 2.075 143 F HA -0.127 4.401 4.527 0.002 0.000 0.297 143 F C 1.911 177.780 175.800 0.114 0.000 1.113 143 F CA 1.761 59.793 58.000 0.054 0.000 1.218 143 F CB -0.499 38.614 39.000 0.189 0.000 0.984 143 F HN 0.203 nan 8.300 nan 0.000 0.472 144 F N 0.575 120.541 119.950 0.028 0.000 2.075 144 F HA -0.185 4.341 4.527 -0.002 0.000 0.297 144 F C 2.791 178.535 175.800 -0.093 0.000 1.113 144 F CA 1.950 59.898 58.000 -0.087 0.000 1.218 144 F CB -1.185 37.853 39.000 0.064 0.000 0.984 144 F HN -0.126 nan 8.300 nan 0.000 0.472 145 S N -0.248 115.546 115.700 0.157 0.000 2.419 145 S HA -0.213 4.256 4.470 -0.001 0.000 0.235 145 S C 1.800 176.453 174.600 0.087 0.000 1.019 145 S CA 1.011 59.268 58.200 0.095 0.000 0.982 145 S CB -0.671 62.617 63.200 0.146 0.000 0.789 145 S HN 0.361 nan 8.310 nan 0.000 0.490 146 F N 2.436 122.359 119.950 -0.045 0.000 2.146 146 F HA 0.079 4.606 4.527 0.000 0.000 0.298 146 F C 2.217 177.978 175.800 -0.065 0.000 1.096 146 F CA 1.119 59.098 58.000 -0.035 0.000 1.275 146 F CB -1.048 37.909 39.000 -0.073 0.000 1.008 146 F HN 0.189 nan 8.300 nan 0.000 0.480 147 G N -0.403 108.220 108.800 -0.295 0.000 2.422 147 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 147 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 147 G C 1.941 176.694 174.900 -0.245 0.000 1.140 147 G CA 0.615 45.510 45.100 -0.340 0.000 0.775 147 G HN 0.618 nan 8.290 nan 0.000 0.545 148 G N 1.135 109.839 108.800 -0.160 0.000 2.418 148 G HA2 0.034 3.993 3.960 -0.001 0.000 0.217 148 G HA3 0.034 3.993 3.960 -0.001 0.000 0.217 148 G C 2.025 176.833 174.900 -0.153 0.000 1.158 148 G CA 1.526 46.550 45.100 -0.127 0.000 0.771 148 G HN 0.604 nan 8.290 nan 0.000 0.545 149 A N 0.504 123.216 122.820 -0.180 0.000 1.898 149 A HA 0.160 4.479 4.320 -0.001 0.000 0.216 149 A C 2.432 179.933 177.584 -0.138 0.000 1.181 149 A CA 1.094 53.039 52.037 -0.153 0.000 0.620 149 A CB -0.425 18.497 19.000 -0.128 0.000 0.819 149 A HN 0.336 nan 8.150 nan 0.000 0.442 150 L N -0.554 120.539 121.223 -0.216 0.000 2.013 150 L HA -0.325 4.014 4.340 -0.001 0.000 0.212 150 L C 2.731 179.512 176.870 -0.147 0.000 1.073 150 L CA 1.741 56.461 54.840 -0.199 0.000 0.753 150 L CB -0.717 41.160 42.059 -0.302 0.000 0.890 150 L HN 0.518 nan 8.230 nan 0.000 0.432 151 C N -1.533 117.670 119.300 -0.162 0.000 2.440 151 C HA -0.081 4.378 4.460 -0.001 0.000 0.278 151 C C 2.777 177.706 174.990 -0.101 0.000 1.295 151 C CA 0.161 59.097 59.018 -0.137 0.000 1.738 151 C CB -0.436 27.219 27.740 -0.142 0.000 1.987 151 C HN 0.345 nan 8.230 nan 0.000 0.492 152 V N 0.924 120.782 119.914 -0.093 0.000 2.283 152 V HA -0.180 3.939 4.120 -0.001 0.000 0.243 152 V C 2.335 178.397 176.094 -0.052 0.000 1.039 152 V CA 1.876 64.135 62.300 -0.069 0.000 1.016 152 V CB -0.695 31.087 31.823 -0.068 0.000 0.650 152 V HN 0.575 nan 8.190 nan 0.000 0.449 153 E N -0.100 120.070 120.200 -0.049 0.000 2.268 153 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 153 E C 2.332 178.914 176.600 -0.030 0.000 0.995 153 E CA 1.190 57.574 56.400 -0.027 0.000 0.836 153 E CB -0.078 29.616 29.700 -0.009 0.000 0.763 153 E HN 0.494 nan 8.360 nan 0.000 0.491 154 S N 0.333 116.004 115.700 -0.048 0.000 2.362 154 S HA -0.075 4.395 4.470 -0.001 0.000 0.221 154 S C 2.057 176.631 174.600 -0.044 0.000 1.032 154 S CA 0.565 58.737 58.200 -0.047 0.000 0.973 154 S CB 0.103 63.261 63.200 -0.069 0.000 0.849 154 S HN 0.061 nan 8.310 nan 0.000 0.465 155 V N 2.567 122.450 119.914 -0.051 0.000 3.078 155 V HA -0.099 4.021 4.120 -0.001 0.000 0.265 155 V C 1.170 177.244 176.094 -0.033 0.000 1.122 155 V CA 1.271 63.544 62.300 -0.044 0.000 1.141 155 V CB -0.782 31.012 31.823 -0.049 0.000 0.735 155 V HN 0.331 nan 8.190 nan 0.000 0.498 156 D N 0.437 120.820 120.400 -0.029 0.000 2.371 156 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 156 D C 1.462 177.751 176.300 -0.018 0.000 0.986 156 D CA 0.666 54.654 54.000 -0.020 0.000 0.899 156 D CB 0.070 40.862 40.800 -0.014 0.000 0.902 156 D HN 0.406 nan 8.370 nan 0.000 0.530 157 K N 0.088 120.475 120.400 -0.022 0.000 2.592 157 K HA 0.181 4.500 4.320 -0.001 0.000 0.203 157 K C 0.131 176.717 176.600 -0.022 0.000 1.070 157 K CA -0.195 56.080 56.287 -0.020 0.000 1.062 157 K CB 1.194 33.682 32.500 -0.021 0.000 0.814 157 K HN -0.179 nan 8.250 nan 0.000 0.502 158 E N -0.180 120.005 120.200 -0.024 0.000 3.680 158 E HA -0.234 4.115 4.350 -0.001 0.000 0.309 158 E C 0.422 177.005 176.600 -0.029 0.000 0.793 158 E CA 1.428 57.813 56.400 -0.026 0.000 1.083 158 E CB -1.908 27.779 29.700 -0.021 0.000 1.548 158 E HN 0.352 nan 8.360 nan 0.000 0.456 159 M N 1.071 120.654 119.600 -0.030 0.000 2.793 159 M HA -0.106 4.374 4.480 -0.001 0.000 0.215 159 M C 1.927 178.198 176.300 -0.048 0.000 1.087 159 M CA 1.359 56.640 55.300 -0.032 0.000 1.033 159 M CB -0.570 32.015 32.600 -0.025 0.000 1.760 159 M HN 0.306 nan 8.290 nan 0.000 0.514 160 Q N 0.727 120.496 119.800 -0.050 0.000 2.207 160 Q HA -0.238 4.101 4.340 -0.001 0.000 0.215 160 Q C 1.750 177.703 176.000 -0.078 0.000 1.006 160 Q CA 2.466 58.231 55.803 -0.063 0.000 0.903 160 Q CB -1.354 27.352 28.738 -0.053 0.000 0.947 160 Q HN 0.621 nan 8.270 nan 0.000 0.414 161 V N -0.996 118.878 119.914 -0.065 0.000 2.688 161 V HA -0.183 3.936 4.120 -0.001 0.000 0.256 161 V C 2.040 178.072 176.094 -0.104 0.000 1.084 161 V CA 1.688 63.945 62.300 -0.072 0.000 1.103 161 V CB -0.639 31.156 31.823 -0.047 0.000 0.688 161 V HN 0.387 nan 8.190 nan 0.000 0.480 162 L N -0.537 120.622 121.223 -0.108 0.000 2.395 162 L HA 0.005 4.344 4.340 -0.001 0.000 0.218 162 L C 2.489 179.201 176.870 -0.264 0.000 1.130 162 L CA 0.689 55.435 54.840 -0.157 0.000 0.826 162 L CB -0.164 41.839 42.059 -0.094 0.000 0.941 162 L HN 0.280 nan 8.230 nan 0.000 0.451 163 V N -0.562 119.227 119.914 -0.209 0.000 2.307 163 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 163 V C 2.577 178.504 176.094 -0.278 0.000 1.045 163 V CA 1.959 64.122 62.300 -0.229 0.000 1.024 163 V CB -0.631 31.098 31.823 -0.157 0.000 0.651 163 V HN 0.593 nan 8.190 nan 0.000 0.449 164 S N 1.140 116.699 115.700 -0.235 0.000 2.370 164 S HA -0.263 4.207 4.470 -0.001 0.000 0.226 164 S C 2.017 176.410 174.600 -0.345 0.000 1.033 164 S CA 1.569 59.632 58.200 -0.229 0.000 1.011 164 S CB -0.523 62.581 63.200 -0.160 0.000 0.852 164 S HN 0.605 nan 8.310 nan 0.000 0.457 165 R N 0.949 121.170 120.500 -0.463 0.000 2.075 165 R HA 0.192 4.532 4.340 -0.001 0.000 0.232 165 R C 2.348 177.775 176.300 -1.454 0.000 1.126 165 R CA 1.418 57.052 56.100 -0.776 0.000 0.963 165 R CB -0.657 29.250 30.300 -0.654 0.000 0.858 165 R HN 0.395 nan 8.270 nan 0.000 0.435 166 I N 1.051 120.882 120.570 -1.231 0.000 2.163 166 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 166 I C 2.622 178.356 176.117 -0.638 0.000 1.085 166 I CA 1.405 62.046 61.300 -1.098 0.000 1.347 166 I CB -0.462 37.169 38.000 -0.617 0.000 1.044 166 I HN 0.235 nan 8.210 nan 0.000 0.408 167 A N 0.552 123.117 122.820 -0.426 0.000 1.948 167 A HA -0.243 4.076 4.320 -0.001 0.000 0.220 167 A C 2.433 179.930 177.584 -0.144 0.000 1.177 167 A CA 2.183 54.090 52.037 -0.218 0.000 0.636 167 A CB -0.769 18.131 19.000 -0.167 0.000 0.815 167 A HN 0.495 nan 8.150 nan 0.000 0.449 168 A N -1.747 120.930 122.820 -0.238 0.000 2.021 168 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 168 A C 1.869 179.528 177.584 0.125 0.000 1.163 168 A CA 0.958 52.951 52.037 -0.072 0.000 0.676 168 A CB -0.607 18.330 19.000 -0.104 0.000 0.818 168 A HN 0.728 nan 8.150 nan 0.000 0.453 169 W N -0.013 121.280 121.300 -0.011 0.000 2.388 169 W HA -0.052 4.608 4.660 -0.001 0.000 0.294 169 W C 2.169 178.881 176.519 0.322 0.000 1.212 169 W CA 0.780 58.185 57.345 0.101 0.000 1.271 169 W CB -1.177 28.160 29.460 -0.206 0.000 1.126 169 W HN 0.307 nan 8.180 nan 0.000 0.535 170 M N 0.126 119.985 119.600 0.431 0.000 2.123 170 M HA -0.056 4.423 4.480 -0.001 0.000 0.263 170 M C 2.455 179.023 176.300 0.446 0.000 1.069 170 M CA 1.947 57.558 55.300 0.519 0.000 1.133 170 M CB -0.904 31.806 32.600 0.185 0.000 1.356 170 M HN -0.090 nan 8.290 nan 0.000 0.415 171 A N -0.157 122.829 122.820 0.276 0.000 1.902 171 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 171 A C 2.209 179.929 177.584 0.226 0.000 1.181 171 A CA 2.241 54.411 52.037 0.221 0.000 0.623 171 A CB -1.091 17.992 19.000 0.139 0.000 0.818 171 A HN 0.445 nan 8.150 nan 0.000 0.443 172 T N -2.130 112.576 114.554 0.252 0.000 2.985 172 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 172 T C 1.710 176.559 174.700 0.248 0.000 1.076 172 T CA 1.274 63.503 62.100 0.215 0.000 1.135 172 T CB -0.286 68.708 68.868 0.211 0.000 0.890 172 T HN 0.566 nan 8.240 nan 0.000 0.480 173 Y N 1.646 122.112 120.300 0.277 0.000 2.184 173 Y HA 0.084 4.635 4.550 0.000 0.000 0.290 173 Y C 2.023 177.977 175.900 0.090 0.000 1.129 173 Y CA 0.842 59.102 58.100 0.267 0.000 1.144 173 Y CB -0.461 38.211 38.460 0.354 0.000 0.995 173 Y HN 0.125 nan 8.280 nan 0.000 0.513 174 L N 0.515 121.941 121.223 0.338 0.000 2.191 174 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 174 L C 1.928 178.836 176.870 0.063 0.000 1.103 174 L CA 2.128 57.051 54.840 0.139 0.000 0.769 174 L CB -0.525 41.678 42.059 0.240 0.000 0.908 174 L HN 0.356 nan 8.230 nan 0.000 0.438 175 N N -0.861 117.879 118.700 0.067 0.000 2.251 175 N HA -0.156 4.583 4.740 -0.001 0.000 0.181 175 N C 1.341 176.788 175.510 -0.104 0.000 1.019 175 N CA 1.440 54.503 53.050 0.023 0.000 0.862 175 N CB 0.141 38.659 38.487 0.053 0.000 0.992 175 N HN 0.296 nan 8.380 nan 0.000 0.429 176 D N -1.614 118.654 120.400 -0.219 0.000 2.346 176 D HA 0.030 4.669 4.640 -0.001 0.000 0.206 176 D C 0.849 176.669 176.300 -0.800 0.000 1.001 176 D CA 0.775 54.499 54.000 -0.460 0.000 0.871 176 D CB 0.200 40.709 40.800 -0.484 0.000 0.943 176 D HN 0.480 nan 8.370 nan 0.000 0.518 177 H N -0.989 117.784 119.070 -0.494 0.000 2.916 177 H HA 0.247 4.802 4.556 -0.001 0.000 0.229 177 H C 2.026 177.040 175.328 -0.524 0.000 0.917 177 H CA -0.121 55.543 56.048 -0.642 0.000 1.048 177 H CB 1.051 30.080 29.762 -1.221 0.000 1.417 177 H HN -0.027 nan 8.280 nan 0.000 0.445 178 L N 0.983 121.977 121.223 -0.383 0.000 2.209 178 L HA -0.053 4.286 4.340 -0.001 0.000 0.207 178 L C 2.495 179.292 176.870 -0.121 0.000 1.094 178 L CA 0.877 55.534 54.840 -0.306 0.000 0.790 178 L CB -0.006 41.854 42.059 -0.332 0.000 0.932 178 L HN 0.145 nan 8.230 nan 0.000 0.447 179 E N 0.930 121.090 120.200 -0.067 0.000 2.070 179 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 179 E C -0.687 175.893 176.600 -0.034 0.000 1.004 179 E CA 1.742 58.145 56.400 0.005 0.000 0.805 179 E CB -0.998 28.715 29.700 0.022 0.000 0.744 179 E HN 0.248 nan 8.360 nan 0.000 0.451 180 P HA -0.144 nan 4.420 nan 0.000 0.210 180 P C 0.894 178.163 177.300 -0.051 0.000 1.189 180 P CA 1.624 64.689 63.100 -0.059 0.000 0.920 180 P CB -0.481 31.180 31.700 -0.066 0.000 0.782 181 W N 0.645 121.816 121.300 -0.217 0.000 2.285 181 W HA -0.277 4.383 4.660 -0.000 0.000 0.333 181 W C 2.167 178.501 176.519 -0.308 0.000 1.290 181 W CA 1.794 58.986 57.345 -0.254 0.000 1.234 181 W CB -1.194 28.084 29.460 -0.305 0.000 1.154 181 W HN -0.210 nan 8.180 nan 0.000 0.463 182 I N 0.179 120.743 120.570 -0.010 0.000 2.227 182 I HA -0.422 3.747 4.170 -0.001 0.000 0.250 182 I C 2.416 178.342 176.117 -0.319 0.000 1.087 182 I CA 1.960 63.089 61.300 -0.284 0.000 1.352 182 I CB -0.704 37.072 38.000 -0.373 0.000 1.043 182 I HN 0.219 nan 8.210 nan 0.000 0.425 183 Q N 0.337 120.003 119.800 -0.223 0.000 2.137 183 Q HA -0.120 4.219 4.340 -0.001 0.000 0.198 183 Q C 2.008 177.901 176.000 -0.177 0.000 0.960 183 Q CA 1.326 57.041 55.803 -0.147 0.000 0.847 183 Q CB 0.009 28.702 28.738 -0.075 0.000 0.915 183 Q HN 0.396 nan 8.270 nan 0.000 0.448 184 E N 0.006 120.050 120.200 -0.261 0.000 2.285 184 E HA -0.003 4.347 4.350 -0.001 0.000 0.194 184 E C 0.248 176.652 176.600 -0.327 0.000 0.997 184 E CA 0.330 56.577 56.400 -0.255 0.000 0.845 184 E CB -0.018 29.530 29.700 -0.254 0.000 0.782 184 E HN 0.363 nan 8.360 nan 0.000 0.491 185 N N 0.409 118.792 118.700 -0.528 0.000 2.466 185 N HA 0.076 4.815 4.740 -0.001 0.000 0.251 185 N C 0.857 176.263 175.510 -0.173 0.000 1.164 185 N CA 0.658 53.368 53.050 -0.567 0.000 0.888 185 N CB 1.057 38.704 38.487 -1.401 0.000 1.177 185 N HN 0.263 nan 8.380 nan 0.000 0.498 186 G N -0.391 108.359 108.800 -0.082 0.000 2.279 186 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.223 186 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.223 186 G C 0.477 175.420 174.900 0.071 0.000 1.015 186 G CA 0.044 45.165 45.100 0.036 0.000 0.621 186 G HN 0.840 nan 8.290 nan 0.000 0.506 187 G N -1.749 107.094 108.800 0.072 0.000 2.526 187 G HA2 0.023 3.982 3.960 -0.001 0.000 0.250 187 G HA3 0.023 3.982 3.960 -0.001 0.000 0.250 187 G C 0.354 175.348 174.900 0.155 0.000 1.289 187 G CA 0.419 45.570 45.100 0.084 0.000 0.947 187 G HN 0.914 nan 8.290 nan 0.000 0.517 188 W N 0.146 121.579 121.300 0.222 0.000 2.476 188 W HA 0.129 4.788 4.660 -0.001 0.000 0.281 188 W C 2.385 178.966 176.519 0.102 0.000 1.230 188 W CA 1.086 58.532 57.345 0.169 0.000 1.287 188 W CB 0.013 29.545 29.460 0.120 0.000 1.108 188 W HN 0.586 nan 8.180 nan 0.000 0.567 189 D N -0.347 120.236 120.400 0.305 0.000 2.149 189 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 189 D C 1.911 178.284 176.300 0.123 0.000 1.001 189 D CA 2.126 56.237 54.000 0.185 0.000 0.849 189 D CB -1.099 39.783 40.800 0.138 0.000 0.939 189 D HN 0.095 nan 8.370 nan 0.000 0.449 190 T N 0.363 114.987 114.554 0.116 0.000 2.746 190 T HA -0.129 4.221 4.350 -0.001 0.000 0.267 190 T C 1.633 176.275 174.700 -0.097 0.000 1.039 190 T CA 0.649 62.788 62.100 0.064 0.000 1.142 190 T CB -0.426 68.542 68.868 0.166 0.000 0.866 190 T HN 0.151 nan 8.240 nan 0.000 0.444 191 F N 1.899 121.563 119.950 -0.476 0.000 2.069 191 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 191 F C 2.251 177.907 175.800 -0.240 0.000 1.113 191 F CA 0.948 58.438 58.000 -0.850 0.000 1.214 191 F CB -0.704 37.585 39.000 -1.186 0.000 0.978 191 F HN -0.111 nan 8.300 nan 0.000 0.474 192 V N 0.798 120.744 119.914 0.055 0.000 2.317 192 V HA -0.383 3.736 4.120 -0.001 0.000 0.251 192 V C 2.257 178.300 176.094 -0.085 0.000 1.065 192 V CA 2.513 64.837 62.300 0.040 0.000 1.049 192 V CB -0.815 31.081 31.823 0.121 0.000 0.651 192 V HN 0.436 nan 8.190 nan 0.000 0.450 193 E N -0.359 119.793 120.200 -0.080 0.000 2.047 193 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 193 E C 2.260 178.778 176.600 -0.136 0.000 0.987 193 E CA 1.159 57.512 56.400 -0.078 0.000 0.799 193 E CB -0.196 29.481 29.700 -0.038 0.000 0.752 193 E HN 0.488 nan 8.360 nan 0.000 0.449 194 L N -0.414 120.694 121.223 -0.192 0.000 2.093 194 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 194 L C 1.287 177.899 176.870 -0.430 0.000 1.085 194 L CA 1.159 55.847 54.840 -0.253 0.000 0.755 194 L CB 0.009 41.972 42.059 -0.161 0.000 0.904 194 L HN 0.228 nan 8.230 nan 0.000 0.435 195 Y N -1.276 118.691 120.300 -0.555 0.000 2.612 195 Y HA 0.305 4.855 4.550 -0.001 0.000 0.250 195 Y C 1.038 176.770 175.900 -0.280 0.000 1.175 195 Y CA -0.568 57.224 58.100 -0.514 0.000 1.205 195 Y CB 0.682 38.506 38.460 -1.060 0.000 1.201 195 Y HN -0.089 nan 8.280 nan 0.000 0.532 196 G N 0.988 109.729 108.800 -0.098 0.000 2.504 196 G HA2 0.510 4.469 3.960 -0.001 0.000 0.326 196 G HA3 0.510 4.469 3.960 -0.001 0.000 0.326 196 G C -0.520 174.363 174.900 -0.029 0.000 1.073 196 G CA -0.012 45.071 45.100 -0.029 0.000 1.030 196 G HN 0.463 nan 8.290 nan 0.000 0.448 197 N N 0.000 118.696 118.700 -0.006 0.000 1.763 197 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 197 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 197 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 197 N HN 0.000 nan 8.380 nan 0.000 0.667