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 3p3i_1_F DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.081 176.300 -0.366 0.000 1.140 5 M CA 0.000 54.837 55.300 -0.772 0.000 0.988 5 M CB 0.000 32.068 32.600 -0.887 0.000 1.302 6 R N 2.833 123.174 120.500 -0.265 0.000 2.343 6 R HA 0.576 4.916 4.340 0.000 0.000 0.320 6 R C -0.923 175.285 176.300 -0.153 0.000 0.956 6 R CA -0.720 55.285 56.100 -0.158 0.000 0.836 6 R CB 2.070 32.322 30.300 -0.080 0.000 1.151 6 R HN 0.640 nan 8.270 nan 0.000 0.450 7 V N 2.943 122.764 119.914 -0.155 0.000 2.790 7 V HA -0.131 3.989 4.120 0.000 0.000 0.304 7 V C 1.482 177.527 176.094 -0.083 0.000 1.142 7 V CA 2.421 64.638 62.300 -0.139 0.000 1.282 7 V CB 0.884 32.639 31.823 -0.113 0.000 0.877 7 V HN 1.188 nan 8.190 nan 0.000 0.504 8 G N 3.311 112.072 108.800 -0.064 0.000 2.234 8 G HA2 -0.219 3.741 3.960 0.000 0.000 0.235 8 G HA3 -0.219 3.741 3.960 0.000 0.000 0.235 8 G C 0.174 175.083 174.900 0.015 0.000 0.997 8 G CA 0.246 45.335 45.100 -0.018 0.000 0.623 8 G HN 1.022 nan 8.290 nan 0.000 0.514 9 E N 0.954 121.161 120.200 0.012 0.000 2.354 9 E HA 0.626 4.976 4.350 0.000 0.000 0.269 9 E C 0.167 176.854 176.600 0.145 0.000 1.036 9 E CA -0.469 55.972 56.400 0.068 0.000 0.876 9 E CB 0.716 30.453 29.700 0.062 0.000 1.009 9 E HN 0.537 nan 8.360 nan 0.000 0.416 10 R N 1.929 122.529 120.500 0.167 0.000 2.803 10 R HA 0.585 4.925 4.340 0.000 0.000 0.276 10 R C -1.327 175.135 176.300 0.269 0.000 0.978 10 R CA -0.856 55.365 56.100 0.202 0.000 0.939 10 R CB 1.504 31.874 30.300 0.117 0.000 1.179 10 R HN 0.588 nan 8.270 nan 0.000 0.472 11 F N 0.188 120.182 119.950 0.073 0.000 2.569 11 F HA 0.478 5.005 4.527 0.000 0.000 0.312 11 F C -1.251 174.518 175.800 -0.051 0.000 1.109 11 F CA -0.225 57.774 58.000 -0.001 0.000 0.919 11 F CB 2.439 41.412 39.000 -0.044 0.000 1.211 11 F HN 0.354 nan 8.300 nan 0.000 0.446 12 T N 5.194 119.219 114.554 -0.882 0.000 2.876 12 T HA 0.521 4.871 4.350 0.000 0.000 0.289 12 T C -1.378 172.785 174.700 -0.894 0.000 1.014 12 T CA -0.608 61.104 62.100 -0.646 0.000 0.986 12 T CB 1.342 70.028 68.868 -0.303 0.000 1.021 12 T HN 0.796 nan 8.240 nan 0.000 0.458 13 H N -0.272 118.440 119.070 -0.597 0.000 3.016 13 H HA 0.708 5.264 4.556 0.000 0.000 0.362 13 H C -1.734 173.449 175.328 -0.241 0.000 1.233 13 H CA -1.227 54.558 56.048 -0.439 0.000 1.124 13 H CB 1.849 31.361 29.762 -0.418 0.000 1.850 13 H HN 0.340 nan 8.280 nan 0.000 0.549 14 D N 1.348 121.631 120.400 -0.195 0.000 2.340 14 D HA 0.311 4.951 4.640 0.000 0.000 0.240 14 D C -1.379 174.823 176.300 -0.163 0.000 1.001 14 D CA -0.389 53.517 54.000 -0.156 0.000 0.888 14 D CB 3.008 43.739 40.800 -0.114 0.000 1.310 14 D HN 0.391 nan 8.370 nan 0.000 0.474 15 F N 1.285 121.051 119.950 -0.306 0.000 2.787 15 F HA 0.194 4.721 4.527 -0.000 0.000 0.340 15 F C -1.248 174.383 175.800 -0.282 0.000 1.232 15 F CA -0.707 57.105 58.000 -0.312 0.000 1.051 15 F CB 1.087 39.879 39.000 -0.346 0.000 1.330 15 F HN 0.027 nan 8.300 nan 0.000 0.522 16 V N 6.572 126.065 119.914 -0.702 0.000 2.446 16 V HA 0.099 4.219 4.120 0.000 0.000 0.276 16 V C 0.185 175.685 176.094 -0.989 0.000 1.030 16 V CA -0.375 61.538 62.300 -0.644 0.000 1.033 16 V CB 0.697 32.252 31.823 -0.447 0.000 0.993 16 V HN 0.517 nan 8.190 nan 0.000 0.477 17 V N 9.627 129.119 119.914 -0.703 0.000 2.485 17 V HA 0.140 4.261 4.120 0.000 0.000 0.287 17 V C -1.747 174.054 176.094 -0.489 0.000 1.022 17 V CA -0.885 61.033 62.300 -0.636 0.000 1.067 17 V CB 0.669 32.191 31.823 -0.501 0.000 0.967 17 V HN 0.785 nan 8.190 nan 0.000 0.479 18 P HA 0.360 nan 4.420 nan 0.000 0.281 18 P C -2.300 174.771 177.300 -0.381 0.000 1.264 18 P CA -2.207 60.626 63.100 -0.445 0.000 0.824 18 P CB 0.533 31.839 31.700 -0.658 0.000 1.092 19 P HA -0.169 nan 4.420 nan 0.000 0.219 19 P C 1.032 178.133 177.300 -0.332 0.000 1.146 19 P CA 1.595 64.603 63.100 -0.154 0.000 0.808 19 P CB -0.542 31.134 31.700 -0.040 0.000 0.779 20 H N -2.200 116.588 119.070 -0.470 0.000 2.536 20 H HA 0.252 4.808 4.556 0.000 0.000 0.276 20 H C 0.421 175.395 175.328 -0.590 0.000 1.019 20 H CA 0.247 55.730 56.048 -0.942 0.000 1.159 20 H CB -0.105 29.331 29.762 -0.543 0.000 1.373 20 H HN -0.013 nan 8.280 nan 0.000 0.584 21 K N 1.988 122.050 120.400 -0.564 0.000 2.498 21 K HA 0.109 4.429 4.320 0.000 0.000 0.207 21 K C 0.596 177.253 176.600 0.095 0.000 1.033 21 K CA 0.059 56.041 56.287 -0.508 0.000 1.138 21 K CB 0.733 33.043 32.500 -0.317 0.000 0.860 21 K HN 0.498 nan 8.250 nan 0.000 0.490 22 T N -3.415 111.260 114.554 0.202 0.000 2.824 22 T HA 0.227 4.578 4.350 0.000 0.000 0.277 22 T C 1.740 176.646 174.700 0.343 0.000 0.975 22 T CA -0.724 61.559 62.100 0.305 0.000 0.966 22 T CB 1.240 70.267 68.868 0.265 0.000 1.054 22 T HN -0.197 nan 8.240 nan 0.000 0.533 23 V N 2.120 122.125 119.914 0.152 0.000 2.231 23 V HA -0.282 3.838 4.120 0.000 0.000 0.250 23 V C 3.057 179.122 176.094 -0.049 0.000 1.058 23 V CA 2.699 64.963 62.300 -0.059 0.000 1.022 23 V CB -1.146 30.547 31.823 -0.217 0.000 0.640 23 V HN 0.999 nan 8.190 nan 0.000 0.445 24 R N -0.298 120.223 120.500 0.036 0.000 2.193 24 R HA -0.199 4.141 4.340 0.000 0.000 0.229 24 R C 1.926 178.269 176.300 0.071 0.000 1.110 24 R CA 2.206 58.348 56.100 0.071 0.000 0.988 24 R CB -0.780 29.533 30.300 0.021 0.000 0.871 24 R HN 0.593 nan 8.270 nan 0.000 0.458 25 H N -0.039 119.150 119.070 0.197 0.000 2.529 25 H HA 0.024 4.580 4.556 0.000 0.000 0.277 25 H C 1.630 177.132 175.328 0.290 0.000 0.999 25 H CA 0.838 57.036 56.048 0.251 0.000 1.256 25 H CB 0.257 30.180 29.762 0.269 0.000 1.402 25 H HN 0.064 nan 8.280 nan 0.000 0.566 26 L N -0.394 121.014 121.223 0.310 0.000 2.027 26 L HA -0.092 4.248 4.340 0.000 0.000 0.206 26 L C -0.241 176.506 176.870 -0.205 0.000 1.074 26 L CA 1.783 56.565 54.840 -0.096 0.000 0.745 26 L CB -0.238 41.651 42.059 -0.283 0.000 0.898 26 L HN 0.176 nan 8.230 nan 0.000 0.433 27 Y N -0.670 119.720 120.300 0.151 0.000 2.681 27 Y HA 0.335 4.885 4.550 -0.000 0.000 0.347 27 Y C -1.754 174.248 175.900 0.169 0.000 1.029 27 Y CA -1.955 56.252 58.100 0.178 0.000 1.279 27 Y CB 0.751 39.366 38.460 0.259 0.000 1.096 27 Y HN 0.085 nan 8.280 nan 0.000 0.580 28 P HA -0.115 nan 4.420 nan 0.000 0.225 28 P C 0.773 178.151 177.300 0.130 0.000 1.148 28 P CA 1.208 64.382 63.100 0.122 0.000 0.779 28 P CB 0.463 32.205 31.700 0.070 0.000 0.780 29 E N -0.893 119.413 120.200 0.176 0.000 2.409 29 E HA -0.035 4.316 4.350 0.000 0.000 0.198 29 E C 0.686 177.328 176.600 0.071 0.000 1.024 29 E CA 0.511 56.987 56.400 0.128 0.000 0.861 29 E CB -0.399 29.403 29.700 0.170 0.000 0.788 29 E HN 0.062 nan 8.360 nan 0.000 0.521 30 S N 0.418 116.172 115.700 0.091 0.000 2.422 30 S HA 0.232 4.702 4.470 0.000 0.000 0.308 30 S C -2.006 172.588 174.600 -0.011 0.000 1.097 30 S CA -1.881 56.292 58.200 -0.046 0.000 1.099 30 S CB 0.865 63.930 63.200 -0.226 0.000 0.976 30 S HN -0.190 nan 8.310 nan 0.000 0.471 31 P HA 0.031 nan 4.420 nan 0.000 0.218 31 P C 0.771 178.060 177.300 -0.019 0.000 1.152 31 P CA 0.762 63.853 63.100 -0.016 0.000 0.826 31 P CB 0.148 31.830 31.700 -0.030 0.000 0.790 32 E N -1.524 118.610 120.200 -0.110 0.000 2.267 32 E HA -0.126 4.224 4.350 0.000 0.000 0.197 32 E C 1.234 177.854 176.600 0.034 0.000 0.998 32 E CA 0.959 57.291 56.400 -0.113 0.000 0.830 32 E CB -0.685 28.862 29.700 -0.255 0.000 0.751 32 E HN 0.253 nan 8.360 nan 0.000 0.491 33 F N -0.474 119.481 119.950 0.008 0.000 2.656 33 F HA 0.345 4.872 4.527 0.000 0.000 0.291 33 F C 2.080 177.895 175.800 0.025 0.000 1.122 33 F CA -0.086 57.928 58.000 0.024 0.000 1.427 33 F CB -0.798 38.230 39.000 0.046 0.000 1.125 33 F HN -0.013 nan 8.300 nan 0.000 0.583 34 A N 0.021 122.960 122.820 0.197 0.000 2.042 34 A HA -0.220 4.100 4.320 0.000 0.000 0.222 34 A C 1.555 179.193 177.584 0.091 0.000 1.167 34 A CA 1.760 53.864 52.037 0.112 0.000 0.649 34 A CB -0.723 18.318 19.000 0.068 0.000 0.809 34 A HN 0.439 nan 8.150 nan 0.000 0.457 35 E N -0.612 119.648 120.200 0.100 0.000 2.651 35 E HA 0.466 4.816 4.350 0.000 0.000 0.213 35 E C -0.076 176.572 176.600 0.080 0.000 1.028 35 E CA -0.164 56.281 56.400 0.074 0.000 1.183 35 E CB 0.448 30.183 29.700 0.058 0.000 1.188 35 E HN 0.558 nan 8.360 nan 0.000 0.444 36 A N 1.828 124.702 122.820 0.090 0.000 2.293 36 A HA 0.524 4.844 4.320 0.000 0.000 0.302 36 A C -2.299 175.309 177.584 0.040 0.000 1.119 36 A CA -1.460 50.613 52.037 0.061 0.000 0.823 36 A CB 0.173 19.187 19.000 0.023 0.000 1.097 36 A HN -0.020 nan 8.150 nan 0.000 0.491 37 P HA 0.039 nan 4.420 nan 0.000 0.265 37 P C -0.423 176.901 177.300 0.039 0.000 1.187 37 P CA 0.206 63.322 63.100 0.026 0.000 0.766 37 P CB 0.385 32.092 31.700 0.012 0.000 0.820 38 E N 1.991 122.220 120.200 0.049 0.000 1.972 38 E HA 0.153 4.503 4.350 0.000 0.000 0.292 38 E C -0.036 176.608 176.600 0.073 0.000 1.193 38 E CA 0.032 56.475 56.400 0.072 0.000 1.228 38 E CB -0.261 29.480 29.700 0.067 0.000 1.167 38 E HN 0.224 nan 8.360 nan 0.000 0.479 39 V N -1.346 118.622 119.914 0.091 0.000 3.040 39 V HA 0.469 4.589 4.120 0.000 0.000 0.312 39 V C -0.053 176.175 176.094 0.223 0.000 1.115 39 V CA -1.361 61.011 62.300 0.121 0.000 0.998 39 V CB 1.613 33.478 31.823 0.070 0.000 1.042 39 V HN 0.149 nan 8.190 nan 0.000 0.433 40 F N 3.188 123.190 119.950 0.088 0.000 2.571 40 F HA 0.549 5.076 4.527 0.000 0.000 0.390 40 F C 0.889 176.831 175.800 0.237 0.000 1.043 40 F CA 0.050 58.145 58.000 0.158 0.000 1.164 40 F CB -0.225 38.872 39.000 0.161 0.000 1.049 40 F HN 1.001 nan 8.300 nan 0.000 0.552 41 A N 5.091 127.950 122.820 0.065 0.000 2.407 41 A HA 0.268 4.588 4.320 0.000 0.000 0.248 41 A C 1.336 178.773 177.584 -0.245 0.000 1.082 41 A CA 0.211 52.221 52.037 -0.045 0.000 0.785 41 A CB 0.085 19.065 19.000 -0.034 0.000 1.020 41 A HN 0.891 nan 8.150 nan 0.000 0.489 42 T N 2.379 116.871 114.554 -0.104 0.000 2.720 42 T HA -0.135 4.215 4.350 0.000 0.000 0.268 42 T C 2.048 176.573 174.700 -0.293 0.000 1.037 42 T CA 2.077 64.062 62.100 -0.192 0.000 1.144 42 T CB -0.445 68.427 68.868 0.007 0.000 0.864 42 T HN 0.929 nan 8.240 nan 0.000 0.444 43 G N 0.361 108.993 108.800 -0.280 0.000 2.432 43 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 43 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 43 G C 1.187 175.861 174.900 -0.377 0.000 1.135 43 G CA 0.372 45.279 45.100 -0.322 0.000 0.767 43 G HN 0.421 nan 8.290 nan 0.000 0.550 44 F N -0.031 119.720 119.950 -0.331 0.000 2.234 44 F HA 0.224 4.751 4.527 -0.000 0.000 0.296 44 F C 2.662 178.191 175.800 -0.453 0.000 1.089 44 F CA 0.881 58.666 58.000 -0.358 0.000 1.343 44 F CB -0.400 38.398 39.000 -0.336 0.000 1.040 44 F HN 0.092 nan 8.300 nan 0.000 0.498 45 M N -0.517 118.711 119.600 -0.620 0.000 2.159 45 M HA -0.167 4.313 4.480 0.000 0.000 0.263 45 M C 1.929 178.138 176.300 -0.150 0.000 1.063 45 M CA 1.471 56.557 55.300 -0.355 0.000 1.110 45 M CB -0.216 32.086 32.600 -0.497 0.000 1.374 45 M HN -0.004 nan 8.290 nan 0.000 0.411 46 V N 0.440 120.232 119.914 -0.204 0.000 2.295 46 V HA -0.194 3.926 4.120 0.000 0.000 0.246 46 V C 2.590 178.600 176.094 -0.140 0.000 1.049 46 V CA 2.146 64.344 62.300 -0.170 0.000 1.024 46 V CB -1.491 30.235 31.823 -0.162 0.000 0.648 46 V HN 0.731 nan 8.190 nan 0.000 0.447 47 G N -0.518 108.233 108.800 -0.082 0.000 2.432 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 47 G C 1.555 176.499 174.900 0.072 0.000 1.135 47 G CA 1.007 46.091 45.100 -0.026 0.000 0.767 47 G HN 0.454 nan 8.290 nan 0.000 0.550 48 L N 0.108 121.399 121.223 0.115 0.000 2.109 48 L HA 0.222 4.562 4.340 0.000 0.000 0.207 48 L C 2.753 179.758 176.870 0.225 0.000 1.086 48 L CA 1.427 56.400 54.840 0.221 0.000 0.760 48 L CB -0.287 41.874 42.059 0.170 0.000 0.910 48 L HN 0.218 nan 8.230 nan 0.000 0.437 49 M N -0.972 118.663 119.600 0.058 0.000 2.132 49 M HA -0.168 4.312 4.480 0.000 0.000 0.263 49 M C 2.053 178.264 176.300 -0.149 0.000 1.065 49 M CA 1.647 56.920 55.300 -0.045 0.000 1.122 49 M CB -0.379 32.148 32.600 -0.121 0.000 1.365 49 M HN 0.246 nan 8.290 nan 0.000 0.411 50 E N -0.457 119.620 120.200 -0.205 0.000 2.077 50 E HA -0.239 4.111 4.350 0.000 0.000 0.193 50 E C 1.790 178.397 176.600 0.013 0.000 0.989 50 E CA 1.147 57.433 56.400 -0.190 0.000 0.800 50 E CB -0.275 29.335 29.700 -0.150 0.000 0.746 50 E HN 0.574 nan 8.360 nan 0.000 0.452 51 W N 1.749 122.990 121.300 -0.098 0.000 2.335 51 W HA -0.160 4.500 4.660 0.000 0.000 0.311 51 W C 2.384 178.842 176.519 -0.101 0.000 1.213 51 W CA 1.724 59.055 57.345 -0.023 0.000 1.274 51 W CB -0.811 28.712 29.460 0.104 0.000 1.148 51 W HN 0.040 nan 8.180 nan 0.000 0.498 52 A N -0.174 122.619 122.820 -0.045 0.000 1.883 52 A HA -0.274 4.046 4.320 0.000 0.000 0.217 52 A C 2.225 179.611 177.584 -0.331 0.000 1.186 52 A CA 2.393 54.184 52.037 -0.409 0.000 0.624 52 A CB -1.453 17.326 19.000 -0.368 0.000 0.822 52 A HN 0.337 nan 8.150 nan 0.000 0.444 53 C N -1.464 117.577 119.300 -0.431 0.000 2.446 53 C HA -0.027 4.433 4.460 0.000 0.000 0.277 53 C C 2.696 177.404 174.990 -0.471 0.000 1.275 53 C CA 0.817 59.326 59.018 -0.849 0.000 1.727 53 C CB -1.315 25.779 27.740 -1.077 0.000 2.010 53 C HN 0.447 nan 8.230 nan 0.000 0.486 54 V N 1.032 120.829 119.914 -0.195 0.000 2.392 54 V HA -0.229 3.891 4.120 0.000 0.000 0.249 54 V C 2.630 178.670 176.094 -0.091 0.000 1.059 54 V CA 1.849 64.110 62.300 -0.065 0.000 1.051 54 V CB -0.642 31.191 31.823 0.017 0.000 0.658 54 V HN 0.525 nan 8.190 nan 0.000 0.455 55 R N -0.095 120.301 120.500 -0.173 0.000 2.075 55 R HA -0.073 4.268 4.340 0.000 0.000 0.232 55 R C 2.436 178.441 176.300 -0.492 0.000 1.126 55 R CA 1.421 57.329 56.100 -0.321 0.000 0.963 55 R CB -0.546 29.473 30.300 -0.469 0.000 0.858 55 R HN 0.527 nan 8.270 nan 0.000 0.435 56 A N 1.001 123.460 122.820 -0.602 0.000 1.930 56 A HA -0.134 4.186 4.320 0.000 0.000 0.217 56 A C 2.123 179.762 177.584 0.092 0.000 1.175 56 A CA 1.266 53.101 52.037 -0.336 0.000 0.627 56 A CB -0.353 18.550 19.000 -0.162 0.000 0.815 56 A HN 0.185 nan 8.150 nan 0.000 0.443 57 M N -0.465 119.218 119.600 0.138 0.000 2.319 57 M HA -0.021 4.459 4.480 0.000 0.000 0.265 57 M C 2.412 178.833 176.300 0.201 0.000 1.068 57 M CA 0.938 56.412 55.300 0.289 0.000 1.118 57 M CB -0.406 32.342 32.600 0.247 0.000 1.395 57 M HN 0.436 nan 8.290 nan 0.000 0.435 58 A N 1.385 124.234 122.820 0.047 0.000 1.903 58 A HA -0.148 4.172 4.320 0.000 0.000 0.219 58 A C -0.212 177.349 177.584 -0.039 0.000 1.191 58 A CA 1.795 53.830 52.037 -0.003 0.000 0.638 58 A CB -2.062 16.911 19.000 -0.045 0.000 0.823 58 A HN 0.338 nan 8.150 nan 0.000 0.451 59 P HA -0.096 nan 4.420 nan 0.000 0.222 59 P C 0.396 177.489 177.300 -0.345 0.000 1.147 59 P CA 0.980 63.896 63.100 -0.307 0.000 0.790 59 P CB -0.142 31.239 31.700 -0.532 0.000 0.780 60 Y N -1.722 118.581 120.300 0.005 0.000 2.457 60 Y HA 0.204 4.754 4.550 0.000 0.000 0.263 60 Y C 1.160 177.066 175.900 0.009 0.000 1.164 60 Y CA -0.302 57.804 58.100 0.010 0.000 1.274 60 Y CB -0.270 38.201 38.460 0.018 0.000 1.097 60 Y HN -0.147 nan 8.280 nan 0.000 0.523 61 L N 1.164 122.454 121.223 0.113 0.000 2.334 61 L HA 0.226 4.566 4.340 0.000 0.000 0.277 61 L C 0.315 177.205 176.870 0.033 0.000 1.075 61 L CA -0.791 54.091 54.840 0.070 0.000 0.804 61 L CB 0.861 42.949 42.059 0.049 0.000 1.174 61 L HN 0.086 nan 8.230 nan 0.000 0.438 62 E N 2.383 122.601 120.200 0.031 0.000 2.392 62 E HA 0.225 4.576 4.350 0.000 0.000 0.256 62 E C -2.234 174.363 176.600 -0.005 0.000 1.145 62 E CA -1.822 54.589 56.400 0.017 0.000 0.929 62 E CB -0.035 29.683 29.700 0.029 0.000 0.998 62 E HN 0.289 nan 8.360 nan 0.000 0.442 63 P HA 0.105 nan 4.420 nan 0.000 0.271 63 P C 0.656 177.921 177.300 -0.058 0.000 1.216 63 P CA 0.586 63.670 63.100 -0.027 0.000 0.776 63 P CB 0.485 32.175 31.700 -0.017 0.000 0.881 64 G N 0.919 109.665 108.800 -0.089 0.000 2.179 64 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 64 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 64 G C 0.072 174.833 174.900 -0.233 0.000 0.977 64 G CA -0.154 44.838 45.100 -0.181 0.000 0.641 64 G HN 0.567 nan 8.290 nan 0.000 0.533 65 E N -0.061 120.068 120.200 -0.119 0.000 2.283 65 E HA 0.605 4.955 4.350 0.000 0.000 0.267 65 E C 0.730 177.297 176.600 -0.055 0.000 1.045 65 E CA 0.054 56.410 56.400 -0.073 0.000 0.884 65 E CB 1.549 31.242 29.700 -0.011 0.000 1.106 65 E HN 0.519 nan 8.360 nan 0.000 0.408 66 G N 0.109 108.882 108.800 -0.046 0.000 2.772 66 G HA2 0.542 4.502 3.960 0.000 0.000 0.284 66 G HA3 0.542 4.502 3.960 0.000 0.000 0.284 66 G C -1.276 173.597 174.900 -0.046 0.000 1.217 66 G CA -0.272 44.799 45.100 -0.048 0.000 0.831 66 G HN 0.565 nan 8.290 nan 0.000 0.523 67 S N -1.500 114.159 115.700 -0.069 0.000 2.565 67 S HA 0.760 5.230 4.470 0.000 0.000 0.269 67 S C -2.026 172.510 174.600 -0.108 0.000 1.153 67 S CA -0.729 57.430 58.200 -0.067 0.000 0.835 67 S CB 1.891 65.095 63.200 0.006 0.000 1.122 67 S HN 0.862 nan 8.310 nan 0.000 0.462 68 L N 1.237 122.394 121.223 -0.111 0.000 2.431 68 L HA 0.748 5.088 4.340 0.000 0.000 0.266 68 L C 0.700 177.556 176.870 -0.023 0.000 0.978 68 L CA -0.250 54.529 54.840 -0.102 0.000 0.822 68 L CB 1.513 43.439 42.059 -0.222 0.000 1.310 68 L HN 1.141 nan 8.230 nan 0.000 0.409 69 G N 0.024 108.853 108.800 0.047 0.000 2.380 69 G HA2 0.394 4.354 3.960 0.000 0.000 0.242 69 G HA3 0.394 4.354 3.960 0.000 0.000 0.242 69 G C 0.589 175.520 174.900 0.052 0.000 1.298 69 G CA 0.538 45.709 45.100 0.118 0.000 0.878 69 G HN 0.803 nan 8.290 nan 0.000 0.542 70 T N -1.962 112.597 114.554 0.008 0.000 3.016 70 T HA 0.620 4.970 4.350 0.000 0.000 0.271 70 T C 0.441 175.155 174.700 0.022 0.000 0.968 70 T CA 0.676 62.784 62.100 0.014 0.000 0.891 70 T CB 0.486 69.352 68.868 -0.003 0.000 1.149 70 T HN 1.605 nan 8.240 nan 0.000 0.524 71 A N 0.571 123.406 122.820 0.024 0.000 2.577 71 A HA 0.765 5.085 4.320 0.000 0.000 0.297 71 A C -2.132 175.546 177.584 0.157 0.000 1.060 71 A CA -0.759 51.313 52.037 0.059 0.000 0.697 71 A CB 1.425 20.441 19.000 0.026 0.000 1.281 71 A HN 0.429 nan 8.150 nan 0.000 0.402 72 I N 0.955 121.617 120.570 0.153 0.000 2.607 72 I HA 0.688 4.858 4.170 0.000 0.000 0.290 72 I C -1.224 174.953 176.117 0.100 0.000 1.129 72 I CA -0.300 61.108 61.300 0.180 0.000 1.042 72 I CB 1.873 39.955 38.000 0.137 0.000 1.242 72 I HN 0.964 nan 8.210 nan 0.000 0.421 73 C N 8.841 128.199 119.300 0.097 0.000 2.949 73 C HA 0.822 5.282 4.460 0.000 0.000 0.306 73 C C -1.197 173.831 174.990 0.063 0.000 1.045 73 C CA -0.212 58.846 59.018 0.068 0.000 1.414 73 C CB -0.552 27.226 27.740 0.062 0.000 1.854 73 C HN 0.722 nan 8.230 nan 0.000 0.487 74 V N 3.288 123.231 119.914 0.048 0.000 2.925 74 V HA 0.882 5.003 4.120 0.000 0.000 0.311 74 V C 0.123 176.245 176.094 0.048 0.000 1.104 74 V CA -0.204 62.122 62.300 0.043 0.000 0.954 74 V CB 1.444 33.278 31.823 0.019 0.000 1.022 74 V HN 0.771 nan 8.190 nan 0.000 0.427 75 T N -0.247 114.345 114.554 0.064 0.000 2.816 75 T HA 0.505 4.855 4.350 0.000 0.000 0.282 75 T C -0.218 174.569 174.700 0.145 0.000 0.993 75 T CA -0.111 62.043 62.100 0.089 0.000 0.994 75 T CB 0.802 69.719 68.868 0.082 0.000 1.025 75 T HN 1.165 nan 8.240 nan 0.000 0.529 76 H N 0.337 119.421 119.070 0.024 0.000 3.021 76 H HA 0.308 4.864 4.556 0.000 0.000 0.293 76 H C 0.154 175.496 175.328 0.023 0.000 1.244 76 H CA -0.605 55.457 56.048 0.023 0.000 1.596 76 H CB 0.671 30.437 29.762 0.006 0.000 1.720 76 H HN 0.896 nan 8.280 nan 0.000 0.537 77 T N 0.550 115.164 114.554 0.099 0.000 3.044 77 T HA 0.470 4.821 4.350 0.000 0.000 0.260 77 T C 0.571 175.257 174.700 -0.022 0.000 1.019 77 T CA 0.078 62.190 62.100 0.019 0.000 0.921 77 T CB 0.835 69.729 68.868 0.044 0.000 1.053 77 T HN 0.401 nan 8.240 nan 0.000 0.533 78 A N 0.779 123.578 122.820 -0.035 0.000 2.449 78 A HA 0.905 5.225 4.320 0.000 0.000 0.302 78 A C -0.509 177.018 177.584 -0.096 0.000 1.048 78 A CA -0.844 51.162 52.037 -0.051 0.000 0.708 78 A CB 1.384 20.372 19.000 -0.021 0.000 1.274 78 A HN 0.556 nan 8.150 nan 0.000 0.410 79 A N 0.870 123.639 122.820 -0.085 0.000 2.303 79 A HA 0.790 5.110 4.320 0.000 0.000 0.317 79 A C -0.008 177.585 177.584 0.014 0.000 1.149 79 A CA -0.335 51.663 52.037 -0.066 0.000 0.822 79 A CB 0.547 19.506 19.000 -0.067 0.000 1.131 79 A HN 0.849 nan 8.150 nan 0.000 0.493 80 T N 4.367 118.974 114.554 0.088 0.000 2.815 80 T HA 0.580 4.930 4.350 0.000 0.000 0.289 80 T C -2.777 171.959 174.700 0.060 0.000 1.000 80 T CA -0.863 61.280 62.100 0.072 0.000 0.958 80 T CB 1.452 70.386 68.868 0.110 0.000 0.944 80 T HN 0.504 nan 8.240 nan 0.000 0.442 81 P HA 0.411 nan 4.420 nan 0.000 0.276 81 P C -2.765 174.506 177.300 -0.048 0.000 1.252 81 P CA -2.110 60.989 63.100 -0.003 0.000 0.802 81 P CB -0.450 31.240 31.700 -0.016 0.000 1.035 82 P HA 0.141 nan 4.420 nan 0.000 0.266 82 P C 0.962 178.187 177.300 -0.125 0.000 1.195 82 P CA 1.179 64.208 63.100 -0.118 0.000 0.768 82 P CB -0.028 31.613 31.700 -0.097 0.000 0.838 83 G N 1.201 109.897 108.800 -0.174 0.000 2.307 83 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 83 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 83 G C -0.198 174.608 174.900 -0.157 0.000 1.005 83 G CA -0.532 44.477 45.100 -0.152 0.000 0.634 83 G HN 0.430 nan 8.290 nan 0.000 0.496 84 L N 1.996 123.124 121.223 -0.158 0.000 2.436 84 L HA 0.507 4.847 4.340 0.000 0.000 0.265 84 L C 0.654 177.412 176.870 -0.186 0.000 1.168 84 L CA 0.532 55.286 54.840 -0.143 0.000 0.815 84 L CB 0.831 42.819 42.059 -0.117 0.000 1.109 84 L HN 0.156 nan 8.230 nan 0.000 0.462 85 T N 2.314 116.781 114.554 -0.145 0.000 2.728 85 T HA 0.344 4.694 4.350 0.000 0.000 0.296 85 T C 0.136 174.770 174.700 -0.111 0.000 0.940 85 T CA -0.346 61.662 62.100 -0.153 0.000 1.013 85 T CB 1.016 69.817 68.868 -0.113 0.000 0.912 85 T HN 0.234 nan 8.240 nan 0.000 0.484 86 V N 4.899 124.735 119.914 -0.130 0.000 2.406 86 V HA 0.288 4.408 4.120 0.000 0.000 0.272 86 V C 0.599 176.690 176.094 -0.004 0.000 1.043 86 V CA -0.404 61.863 62.300 -0.054 0.000 0.915 86 V CB 1.218 32.987 31.823 -0.090 0.000 0.988 86 V HN 0.916 nan 8.190 nan 0.000 0.466 87 T N 5.193 119.771 114.554 0.039 0.000 2.758 87 T HA 0.498 4.848 4.350 0.000 0.000 0.285 87 T C -0.277 174.463 174.700 0.067 0.000 0.981 87 T CA -0.292 61.828 62.100 0.033 0.000 0.965 87 T CB 1.351 70.236 68.868 0.027 0.000 0.927 87 T HN 0.325 nan 8.240 nan 0.000 0.448 88 V N 4.153 124.112 119.914 0.075 0.000 2.398 88 V HA 0.461 4.581 4.120 0.000 0.000 0.286 88 V C 0.305 176.409 176.094 0.017 0.000 1.026 88 V CA -0.618 61.732 62.300 0.083 0.000 0.868 88 V CB 1.871 33.779 31.823 0.141 0.000 0.982 88 V HN 0.932 nan 8.190 nan 0.000 0.443 89 T N 4.425 118.988 114.554 0.015 0.000 2.794 89 T HA 0.702 5.052 4.350 0.000 0.000 0.280 89 T C -0.090 174.639 174.700 0.048 0.000 0.987 89 T CA -0.311 61.788 62.100 -0.002 0.000 0.993 89 T CB 1.524 70.398 68.868 0.010 0.000 0.939 89 T HN 0.865 nan 8.240 nan 0.000 0.449 90 A N 3.083 125.948 122.820 0.075 0.000 2.304 90 A HA 0.663 4.983 4.320 0.000 0.000 0.314 90 A C -0.299 177.481 177.584 0.325 0.000 1.187 90 A CA -0.732 51.406 52.037 0.168 0.000 0.810 90 A CB 0.734 19.735 19.000 0.002 0.000 1.183 90 A HN 0.829 nan 8.150 nan 0.000 0.487 91 E N 2.677 123.084 120.200 0.346 0.000 2.158 91 E HA 0.431 4.781 4.350 0.000 0.000 0.271 91 E C -1.173 175.586 176.600 0.265 0.000 0.911 91 E CA -0.817 55.752 56.400 0.283 0.000 0.767 91 E CB 1.131 30.919 29.700 0.146 0.000 1.120 91 E HN 0.606 nan 8.360 nan 0.000 0.405 92 L N 5.667 126.937 121.223 0.079 0.000 2.530 92 L HA 0.127 4.467 4.340 0.000 0.000 0.273 92 L C 0.790 177.516 176.870 -0.240 0.000 1.141 92 L CA 0.475 55.080 54.840 -0.392 0.000 0.905 92 L CB 0.264 41.963 42.059 -0.600 0.000 1.202 92 L HN 0.643 nan 8.230 nan 0.000 0.473 93 R N 2.199 122.561 120.500 -0.231 0.000 2.112 93 R HA 0.240 4.580 4.340 0.000 0.000 0.216 93 R C 0.130 176.328 176.300 -0.169 0.000 1.080 93 R CA 0.935 56.953 56.100 -0.136 0.000 0.996 93 R CB -0.195 30.064 30.300 -0.069 0.000 0.902 93 R HN 0.817 nan 8.270 nan 0.000 0.449 94 S N -1.258 114.294 115.700 -0.246 0.000 2.543 94 S HA 0.485 4.955 4.470 0.000 0.000 0.274 94 S C -0.702 173.736 174.600 -0.270 0.000 1.149 94 S CA -0.988 57.084 58.200 -0.212 0.000 0.866 94 S CB 1.990 65.107 63.200 -0.138 0.000 1.111 94 S HN -0.167 nan 8.310 nan 0.000 0.457 95 V N 1.213 120.996 119.914 -0.218 0.000 2.769 95 V HA 0.739 4.859 4.120 0.000 0.000 0.312 95 V C -0.326 175.692 176.094 -0.126 0.000 1.058 95 V CA -0.624 61.560 62.300 -0.193 0.000 0.952 95 V CB 1.637 33.347 31.823 -0.189 0.000 1.019 95 V HN 1.045 nan 8.190 nan 0.000 0.445 96 E N 1.598 121.739 120.200 -0.098 0.000 2.712 96 E HA 0.463 4.813 4.350 0.000 0.000 0.372 96 E C 0.360 176.930 176.600 -0.049 0.000 1.058 96 E CA 0.319 56.679 56.400 -0.067 0.000 0.747 96 E CB 1.165 30.829 29.700 -0.061 0.000 1.596 96 E HN 1.110 nan 8.360 nan 0.000 0.380 97 G N 2.531 111.305 108.800 -0.043 0.000 2.543 97 G HA2 -0.405 3.555 3.960 0.000 0.000 0.286 97 G HA3 -0.405 3.555 3.960 0.000 0.000 0.286 97 G C 0.539 175.422 174.900 -0.028 0.000 1.153 97 G CA 0.340 45.423 45.100 -0.028 0.000 0.968 97 G HN 0.483 nan 8.290 nan 0.000 0.544 98 R N 0.548 121.038 120.500 -0.017 0.000 2.359 98 R HA 0.269 4.609 4.340 0.000 0.000 0.231 98 R C 0.622 176.911 176.300 -0.019 0.000 0.913 98 R CA -0.293 55.800 56.100 -0.011 0.000 1.075 98 R CB 0.352 30.656 30.300 0.006 0.000 1.087 98 R HN 0.109 nan 8.270 nan 0.000 0.515 99 R N 1.573 122.052 120.500 -0.034 0.000 2.204 99 R HA 0.234 4.574 4.340 0.000 0.000 0.341 99 R C -0.858 175.393 176.300 -0.081 0.000 1.035 99 R CA -0.595 55.478 56.100 -0.044 0.000 0.887 99 R CB 0.785 31.061 30.300 -0.042 0.000 1.114 99 R HN -0.043 nan 8.270 nan 0.000 0.473 100 L N 1.329 122.506 121.223 -0.076 0.000 2.289 100 L HA 0.301 4.641 4.340 0.000 0.000 0.285 100 L C 0.556 177.310 176.870 -0.193 0.000 1.049 100 L CA 0.162 54.892 54.840 -0.183 0.000 0.804 100 L CB 1.749 43.730 42.059 -0.131 0.000 1.195 100 L HN 0.390 nan 8.230 nan 0.000 0.428 101 S N 2.571 118.074 115.700 -0.328 0.000 2.478 101 S HA 0.698 5.168 4.470 0.000 0.000 0.312 101 S C -1.543 172.872 174.600 -0.307 0.000 1.094 101 S CA -0.513 57.574 58.200 -0.190 0.000 1.081 101 S CB 0.402 63.534 63.200 -0.113 0.000 1.007 101 S HN 0.377 nan 8.310 nan 0.000 0.475 102 W N 2.884 124.179 121.300 -0.008 0.000 2.689 102 W HA 0.632 5.293 4.660 0.000 0.000 0.340 102 W C 0.016 176.565 176.519 0.050 0.000 1.060 102 W CA -1.009 56.356 57.345 0.033 0.000 1.218 102 W CB 0.851 30.357 29.460 0.077 0.000 1.410 102 W HN 0.586 nan 8.180 nan 0.000 0.528 103 R N 2.103 122.762 120.500 0.265 0.000 2.297 103 R HA 0.643 4.984 4.340 0.000 0.000 0.308 103 R C -1.112 175.311 176.300 0.205 0.000 1.029 103 R CA -0.438 55.774 56.100 0.187 0.000 0.929 103 R CB 0.566 30.936 30.300 0.118 0.000 1.046 103 R HN 0.449 nan 8.270 nan 0.000 0.461 104 V N 1.467 121.478 119.914 0.162 0.000 2.823 104 V HA 0.914 5.034 4.120 0.000 0.000 0.312 104 V C -0.836 175.313 176.094 0.092 0.000 1.072 104 V CA -0.378 61.997 62.300 0.124 0.000 0.937 104 V CB 1.870 33.756 31.823 0.105 0.000 1.013 104 V HN 0.954 nan 8.190 nan 0.000 0.430 105 S N 1.824 117.572 115.700 0.079 0.000 2.550 105 S HA 0.978 5.448 4.470 0.000 0.000 0.270 105 S C -0.654 173.998 174.600 0.087 0.000 1.145 105 S CA -0.177 58.071 58.200 0.080 0.000 0.852 105 S CB 1.643 64.888 63.200 0.076 0.000 1.119 105 S HN 2.460 nan 8.310 nan 0.000 0.465 106 A N 1.625 124.511 122.820 0.110 0.000 2.539 106 A HA 0.870 5.190 4.320 0.000 0.000 0.296 106 A C -1.334 176.364 177.584 0.190 0.000 1.073 106 A CA -0.554 51.565 52.037 0.136 0.000 0.700 106 A CB 1.552 20.630 19.000 0.130 0.000 1.296 106 A HN 1.023 nan 8.150 nan 0.000 0.405 107 H N 0.730 119.833 119.070 0.055 0.000 2.974 107 H HA 0.330 4.886 4.556 0.000 0.000 0.366 107 H C -1.287 174.057 175.328 0.027 0.000 1.155 107 H CA -0.116 55.956 56.048 0.041 0.000 1.186 107 H CB 2.286 32.060 29.762 0.020 0.000 1.799 107 H HN 0.805 nan 8.280 nan 0.000 0.541 108 D N 1.924 122.204 120.400 -0.199 0.000 2.463 108 D HA 0.184 4.824 4.640 0.000 0.000 0.224 108 D C 1.398 177.641 176.300 -0.095 0.000 1.174 108 D CA 0.418 54.355 54.000 -0.105 0.000 0.829 108 D CB 0.417 41.162 40.800 -0.091 0.000 0.993 108 D HN 0.929 nan 8.370 nan 0.000 0.497 109 G N -0.725 108.063 108.800 -0.020 0.000 2.284 109 G HA2 -0.352 3.608 3.960 0.000 0.000 0.247 109 G HA3 -0.352 3.608 3.960 0.000 0.000 0.247 109 G C 0.900 175.808 174.900 0.013 0.000 1.012 109 G CA 0.385 45.538 45.100 0.089 0.000 0.618 109 G HN 0.349 nan 8.290 nan 0.000 0.521 110 V N 0.324 120.137 119.914 -0.168 0.000 2.743 110 V HA 0.301 4.421 4.120 0.000 0.000 0.237 110 V C 0.716 176.697 176.094 -0.188 0.000 1.113 110 V CA 1.597 63.829 62.300 -0.114 0.000 1.141 110 V CB 0.282 32.054 31.823 -0.085 0.000 0.873 110 V HN 0.408 nan 8.190 nan 0.000 0.486 111 D N -0.046 120.153 120.400 -0.335 0.000 2.490 111 D HA 0.312 4.952 4.640 0.000 0.000 0.232 111 D C -0.632 175.383 176.300 -0.475 0.000 1.053 111 D CA -0.412 53.428 54.000 -0.266 0.000 0.914 111 D CB 2.370 43.102 40.800 -0.113 0.000 1.431 111 D HN 0.237 nan 8.370 nan 0.000 0.483 112 E N 0.925 121.056 120.200 -0.116 0.000 2.360 112 E HA 0.134 4.484 4.350 0.000 0.000 0.269 112 E C 0.695 177.318 176.600 0.039 0.000 1.022 112 E CA -0.082 56.366 56.400 0.079 0.000 0.887 112 E CB 0.620 30.442 29.700 0.203 0.000 0.990 112 E HN 0.521 nan 8.360 nan 0.000 0.426 113 I N 0.633 121.257 120.570 0.090 0.000 4.288 113 I HA 0.504 4.674 4.170 0.000 0.000 0.331 113 I C 0.513 176.774 176.117 0.240 0.000 1.322 113 I CA -0.218 61.178 61.300 0.161 0.000 1.149 113 I CB 1.011 39.141 38.000 0.217 0.000 1.112 113 I HN 0.431 nan 8.210 nan 0.000 0.403 114 G N 0.860 109.756 108.800 0.160 0.000 2.556 114 G HA2 0.538 4.498 3.960 0.000 0.000 0.294 114 G HA3 0.538 4.498 3.960 0.000 0.000 0.294 114 G C -1.336 173.619 174.900 0.092 0.000 1.516 114 G CA 0.099 45.274 45.100 0.124 0.000 0.824 114 G HN 0.419 nan 8.290 nan 0.000 0.535 115 S N -0.929 114.818 115.700 0.078 0.000 2.567 115 S HA 0.999 5.470 4.470 0.000 0.000 0.270 115 S C 0.068 174.709 174.600 0.068 0.000 1.152 115 S CA 0.339 58.583 58.200 0.073 0.000 0.835 115 S CB 1.685 64.930 63.200 0.075 0.000 1.115 115 S HN 2.723 nan 8.310 nan 0.000 0.459 116 G N 0.577 109.421 108.800 0.075 0.000 2.441 116 G HA2 0.502 4.462 3.960 0.000 0.000 0.222 116 G HA3 0.502 4.462 3.960 0.000 0.000 0.222 116 G C -0.637 174.323 174.900 0.101 0.000 1.254 116 G CA 0.284 45.431 45.100 0.077 0.000 0.959 116 G HN 1.925 nan 8.290 nan 0.000 0.474 117 T N -2.780 111.842 114.554 0.112 0.000 2.916 117 T HA 0.738 5.088 4.350 0.000 0.000 0.292 117 T C -0.973 173.856 174.700 0.215 0.000 1.064 117 T CA -0.359 61.832 62.100 0.152 0.000 1.011 117 T CB 2.325 71.259 68.868 0.110 0.000 1.152 117 T HN 1.550 nan 8.240 nan 0.000 0.510 118 H N -0.498 118.658 119.070 0.144 0.000 2.856 118 H HA 0.619 5.175 4.556 0.000 0.000 0.355 118 H C -1.330 174.131 175.328 0.222 0.000 1.079 118 H CA -0.500 55.631 56.048 0.138 0.000 1.240 118 H CB 1.989 31.804 29.762 0.089 0.000 1.701 118 H HN 0.877 nan 8.280 nan 0.000 0.527 119 E N 4.109 124.083 120.200 -0.377 0.000 2.212 119 E HA 0.522 4.872 4.350 0.000 0.000 0.268 119 E C -0.769 175.586 176.600 -0.409 0.000 0.902 119 E CA -0.893 55.355 56.400 -0.254 0.000 0.779 119 E CB 1.135 30.778 29.700 -0.095 0.000 1.172 119 E HN 0.635 nan 8.360 nan 0.000 0.409 120 R N 1.377 121.789 120.500 -0.146 0.000 2.837 120 R HA 0.729 5.069 4.340 0.000 0.000 0.271 120 R C -1.379 174.915 176.300 -0.010 0.000 0.993 120 R CA -1.070 54.993 56.100 -0.062 0.000 0.931 120 R CB 2.146 32.487 30.300 0.068 0.000 1.206 120 R HN 0.452 nan 8.270 nan 0.000 0.474 121 A N 1.557 124.368 122.820 -0.014 0.000 2.330 121 A HA 0.479 4.800 4.320 0.000 0.000 0.313 121 A C -0.346 177.227 177.584 -0.017 0.000 1.124 121 A CA -0.695 51.334 52.037 -0.013 0.000 0.774 121 A CB 1.239 20.229 19.000 -0.018 0.000 1.198 121 A HN 0.394 nan 8.150 nan 0.000 0.465 122 V N 3.964 123.879 119.914 0.003 0.000 2.585 122 V HA 0.297 4.417 4.120 0.000 0.000 0.296 122 V C 0.423 176.516 176.094 -0.001 0.000 1.035 122 V CA 0.459 62.763 62.300 0.006 0.000 1.084 122 V CB -0.100 31.738 31.823 0.025 0.000 0.953 122 V HN 0.757 nan 8.190 nan 0.000 0.483 123 I N 1.013 121.570 120.570 -0.021 0.000 2.892 123 I HA 0.569 4.739 4.170 0.000 0.000 0.306 123 I C -0.357 175.794 176.117 0.058 0.000 1.078 123 I CA -0.923 60.379 61.300 0.002 0.000 1.032 123 I CB 2.269 40.187 38.000 -0.137 0.000 1.229 123 I HN 0.595 nan 8.210 nan 0.000 0.435 124 H N 5.333 124.425 119.070 0.037 0.000 2.652 124 H HA 0.254 4.810 4.556 0.000 0.000 0.298 124 H C 0.159 175.534 175.328 0.080 0.000 1.076 124 H CA -0.421 55.657 56.048 0.051 0.000 1.360 124 H CB 1.572 31.369 29.762 0.059 0.000 1.421 124 H HN 0.657 nan 8.280 nan 0.000 0.464 125 L N 4.160 125.298 121.223 -0.141 0.000 1.970 125 L HA -0.185 4.155 4.340 0.000 0.000 0.212 125 L C 2.394 179.343 176.870 0.132 0.000 1.071 125 L CA 1.598 56.434 54.840 -0.006 0.000 0.751 125 L CB -1.092 40.923 42.059 -0.074 0.000 0.889 125 L HN 0.619 nan 8.230 nan 0.000 0.432 126 E N 0.406 120.654 120.200 0.081 0.000 2.051 126 E HA -0.205 4.145 4.350 0.000 0.000 0.192 126 E C 2.204 178.972 176.600 0.279 0.000 0.991 126 E CA 1.498 58.017 56.400 0.198 0.000 0.799 126 E CB -0.015 29.814 29.700 0.214 0.000 0.748 126 E HN 0.301 nan 8.360 nan 0.000 0.449 127 K N -0.800 119.884 120.400 0.473 0.000 2.009 127 K HA -0.158 4.162 4.320 0.000 0.000 0.210 127 K C 2.196 178.908 176.600 0.187 0.000 1.049 127 K CA 1.569 57.982 56.287 0.210 0.000 0.929 127 K CB -0.467 32.062 32.500 0.048 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.440 128 F N 2.283 122.306 119.950 0.120 0.000 2.134 128 F HA -0.202 4.325 4.527 0.000 0.000 0.299 128 F C 1.614 177.443 175.800 0.049 0.000 1.097 128 F CA 1.573 59.614 58.000 0.068 0.000 1.264 128 F CB -0.230 38.809 39.000 0.065 0.000 1.001 128 F HN 0.103 nan 8.300 nan 0.000 0.479 129 N N 0.201 119.030 118.700 0.214 0.000 2.069 129 N HA -0.235 4.506 4.740 0.000 0.000 0.191 129 N C 2.059 177.550 175.510 -0.031 0.000 1.031 129 N CA 1.013 54.117 53.050 0.089 0.000 0.852 129 N CB -0.408 38.152 38.487 0.120 0.000 1.018 129 N HN 0.399 nan 8.380 nan 0.000 0.423 130 A N 1.663 124.480 122.820 -0.005 0.000 1.917 130 A HA -0.236 4.084 4.320 0.000 0.000 0.219 130 A C 2.080 179.608 177.584 -0.094 0.000 1.182 130 A CA 1.458 53.476 52.037 -0.031 0.000 0.633 130 A CB -0.524 18.473 19.000 -0.005 0.000 0.819 130 A HN 0.219 nan 8.150 nan 0.000 0.448 131 K N -0.416 119.887 120.400 -0.161 0.000 2.032 131 K HA -0.120 4.201 4.320 0.000 0.000 0.209 131 K C 1.865 178.301 176.600 -0.273 0.000 1.048 131 K CA 1.715 57.863 56.287 -0.232 0.000 0.927 131 K CB -0.316 31.983 32.500 -0.334 0.000 0.712 131 K HN 0.276 nan 8.250 nan 0.000 0.441 132 V N 1.396 121.082 119.914 -0.380 0.000 2.392 132 V HA -0.252 3.868 4.120 0.000 0.000 0.249 132 V C 2.297 178.312 176.094 -0.131 0.000 1.059 132 V CA 1.802 63.937 62.300 -0.274 0.000 1.051 132 V CB -0.547 31.141 31.823 -0.225 0.000 0.658 132 V HN 0.342 nan 8.190 nan 0.000 0.455 133 R N -0.270 120.171 120.500 -0.098 0.000 2.120 133 R HA -0.182 4.158 4.340 0.000 0.000 0.234 133 R C 2.366 178.635 176.300 -0.053 0.000 1.123 133 R CA 1.395 57.462 56.100 -0.055 0.000 0.975 133 R CB -0.324 29.954 30.300 -0.036 0.000 0.866 133 R HN 0.612 nan 8.270 nan 0.000 0.446 134 Q N 0.265 120.025 119.800 -0.067 0.000 2.291 134 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 134 Q C 1.737 177.707 176.000 -0.050 0.000 0.976 134 Q CA 1.200 56.970 55.803 -0.055 0.000 0.875 134 Q CB 0.057 28.758 28.738 -0.061 0.000 0.927 134 Q HN 0.190 nan 8.270 nan 0.000 0.450 135 K N 0.191 120.554 120.400 -0.061 0.000 2.353 135 K HA 0.069 4.389 4.320 0.000 0.000 0.195 135 K C -0.406 176.175 176.600 -0.033 0.000 1.031 135 K CA 0.151 56.410 56.287 -0.048 0.000 1.079 135 K CB 0.719 33.183 32.500 -0.061 0.000 0.857 135 K HN -0.014 nan 8.250 nan 0.000 0.535 136 T N 3.411 117.947 114.554 -0.031 0.000 2.832 136 T HA 0.251 4.601 4.350 0.000 0.000 0.296 136 T C -2.043 172.649 174.700 -0.013 0.000 0.968 136 T CA -1.258 60.831 62.100 -0.019 0.000 1.107 136 T CB 1.248 70.106 68.868 -0.016 0.000 0.916 136 T HN 0.168 nan 8.240 nan 0.000 0.517 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 137 P CB 0.000 31.699 31.700 -0.002 0.000 0.726