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 3p2r_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFATGF 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 0.000 176.097 176.300 -0.338 0.000 1.140 5 M CA 0.000 54.819 55.300 -0.801 0.000 0.988 5 M CB 0.000 32.022 32.600 -0.963 0.000 1.302 6 R N 0.875 121.189 120.500 -0.311 0.000 2.572 6 R HA 0.569 4.906 4.340 -0.005 0.000 0.273 6 R C -2.255 173.960 176.300 -0.142 0.000 1.168 6 R CA -0.598 55.414 56.100 -0.148 0.000 1.021 6 R CB 1.390 31.662 30.300 -0.047 0.000 1.249 6 R HN 0.345 nan 8.270 nan 0.000 0.423 7 V N 4.112 123.947 119.914 -0.131 0.000 2.715 7 V HA 0.415 4.532 4.120 -0.005 0.000 0.299 7 V C 1.525 177.586 176.094 -0.056 0.000 1.054 7 V CA 1.679 63.908 62.300 -0.120 0.000 1.077 7 V CB 1.132 32.886 31.823 -0.114 0.000 0.972 7 V HN 1.125 nan 8.190 nan 0.000 0.484 8 G N 3.336 112.116 108.800 -0.033 0.000 2.254 8 G HA2 -0.213 3.745 3.960 -0.005 0.000 0.225 8 G HA3 -0.213 3.745 3.960 -0.005 0.000 0.225 8 G C 0.274 175.201 174.900 0.044 0.000 1.003 8 G CA 0.190 45.294 45.100 0.007 0.000 0.622 8 G HN 0.680 nan 8.290 nan 0.000 0.507 9 E N 1.666 121.901 120.200 0.058 0.000 2.257 9 E HA 0.357 4.705 4.350 -0.005 0.000 0.278 9 E C 0.665 177.365 176.600 0.167 0.000 1.049 9 E CA -0.513 55.949 56.400 0.104 0.000 0.876 9 E CB 0.299 30.067 29.700 0.114 0.000 1.035 9 E HN 0.419 nan 8.360 nan 0.000 0.419 10 R N 2.787 123.374 120.500 0.145 0.000 2.594 10 R HA 0.201 4.538 4.340 -0.005 0.000 0.272 10 R C -0.392 176.048 176.300 0.233 0.000 1.074 10 R CA 0.015 56.213 56.100 0.164 0.000 1.105 10 R CB 0.539 30.891 30.300 0.087 0.000 1.008 10 R HN 0.357 nan 8.270 nan 0.000 0.472 11 F N 0.382 120.382 119.950 0.084 0.000 2.551 11 F HA 0.383 4.908 4.527 -0.005 0.000 0.316 11 F C -0.727 175.081 175.800 0.014 0.000 1.089 11 F CA -0.387 57.641 58.000 0.046 0.000 0.915 11 F CB 2.337 41.357 39.000 0.033 0.000 1.186 11 F HN 0.277 nan 8.300 nan 0.000 0.456 12 T N 3.675 117.680 114.554 -0.916 0.000 2.863 12 T HA 0.347 4.694 4.350 -0.005 0.000 0.285 12 T C -1.986 172.295 174.700 -0.699 0.000 1.009 12 T CA -0.355 61.403 62.100 -0.571 0.000 0.989 12 T CB 0.779 69.445 68.868 -0.337 0.000 1.004 12 T HN 0.615 nan 8.240 nan 0.000 0.455 13 H N 2.023 120.844 119.070 -0.415 0.000 3.018 13 H HA 0.411 4.964 4.556 -0.005 0.000 0.334 13 H C -1.330 173.875 175.328 -0.205 0.000 0.983 13 H CA -0.650 55.210 56.048 -0.313 0.000 1.363 13 H CB 0.733 30.379 29.762 -0.194 0.000 1.668 13 H HN 0.433 nan 8.280 nan 0.000 0.513 14 D N 4.234 124.353 120.400 -0.467 0.000 2.185 14 D HA 0.305 4.942 4.640 -0.005 0.000 0.247 14 D C -0.936 175.151 176.300 -0.356 0.000 1.027 14 D CA -0.148 53.653 54.000 -0.332 0.000 0.861 14 D CB 1.974 42.640 40.800 -0.223 0.000 1.202 14 D HN 0.345 nan 8.370 nan 0.000 0.453 15 F N 1.491 121.203 119.950 -0.397 0.000 2.651 15 F HA 0.223 4.748 4.527 -0.004 0.000 0.329 15 F C -1.565 174.081 175.800 -0.257 0.000 1.186 15 F CA -0.722 57.076 58.000 -0.336 0.000 1.046 15 F CB 1.104 39.899 39.000 -0.341 0.000 1.296 15 F HN 0.040 nan 8.300 nan 0.000 0.497 16 V N 6.477 125.884 119.914 -0.845 0.000 2.432 16 V HA 0.224 4.341 4.120 -0.005 0.000 0.271 16 V C -0.100 175.373 176.094 -1.034 0.000 1.046 16 V CA -0.671 61.204 62.300 -0.708 0.000 0.945 16 V CB 1.061 32.611 31.823 -0.455 0.000 0.992 16 V HN 0.564 nan 8.190 nan 0.000 0.471 17 V N 9.523 129.042 119.914 -0.658 0.000 2.421 17 V HA 0.146 4.263 4.120 -0.005 0.000 0.271 17 V C -1.645 174.225 176.094 -0.374 0.000 1.031 17 V CA -0.944 61.056 62.300 -0.500 0.000 1.032 17 V CB 0.462 32.030 31.823 -0.425 0.000 1.009 17 V HN 0.766 nan 8.190 nan 0.000 0.477 18 P HA 0.328 nan 4.420 nan 0.000 0.278 18 P C -2.327 174.823 177.300 -0.250 0.000 1.266 18 P CA -2.185 60.731 63.100 -0.307 0.000 0.807 18 P CB 0.496 31.937 31.700 -0.433 0.000 1.094 19 P HA -0.139 nan 4.420 nan 0.000 0.221 19 P C 0.916 178.132 177.300 -0.140 0.000 1.145 19 P CA 1.546 64.638 63.100 -0.013 0.000 0.795 19 P CB -0.533 31.209 31.700 0.070 0.000 0.775 20 H N -2.117 116.690 119.070 -0.438 0.000 2.537 20 H HA 0.305 4.858 4.556 -0.006 0.000 0.295 20 H C 0.468 175.420 175.328 -0.625 0.000 1.054 20 H CA 0.045 55.466 56.048 -1.046 0.000 1.156 20 H CB -0.073 29.284 29.762 -0.676 0.000 1.468 20 H HN 0.022 nan 8.280 nan 0.000 0.551 21 K N 1.500 121.572 120.400 -0.545 0.000 2.469 21 K HA 0.103 4.421 4.320 -0.005 0.000 0.204 21 K C 0.647 177.200 176.600 -0.079 0.000 1.047 21 K CA 0.169 56.014 56.287 -0.737 0.000 1.072 21 K CB 1.331 33.561 32.500 -0.451 0.000 0.863 21 K HN 0.454 nan 8.250 nan 0.000 0.530 22 T N -2.686 111.997 114.554 0.216 0.000 2.771 22 T HA 0.180 4.527 4.350 -0.005 0.000 0.290 22 T C 1.763 176.665 174.700 0.336 0.000 1.005 22 T CA -0.615 61.672 62.100 0.311 0.000 0.944 22 T CB 0.882 69.925 68.868 0.293 0.000 1.147 22 T HN -0.210 nan 8.240 nan 0.000 0.534 23 V N 1.986 121.977 119.914 0.127 0.000 2.255 23 V HA -0.197 3.921 4.120 -0.005 0.000 0.247 23 V C 3.038 179.146 176.094 0.023 0.000 1.051 23 V CA 2.422 64.645 62.300 -0.129 0.000 1.018 23 V CB -1.171 30.360 31.823 -0.486 0.000 0.641 23 V HN 0.954 nan 8.190 nan 0.000 0.445 24 R N -0.494 120.059 120.500 0.088 0.000 2.241 24 R HA -0.175 4.162 4.340 -0.005 0.000 0.224 24 R C 1.942 178.295 176.300 0.088 0.000 1.101 24 R CA 1.749 57.921 56.100 0.118 0.000 0.995 24 R CB -0.695 29.614 30.300 0.016 0.000 0.870 24 R HN 0.575 nan 8.270 nan 0.000 0.463 25 H N 0.575 119.804 119.070 0.266 0.000 2.482 25 H HA 0.089 4.642 4.556 -0.005 0.000 0.286 25 H C 2.137 177.676 175.328 0.352 0.000 1.017 25 H CA 0.655 56.884 56.048 0.302 0.000 1.322 25 H CB 0.199 30.140 29.762 0.298 0.000 1.426 25 H HN 0.160 nan 8.280 nan 0.000 0.546 26 L N 0.112 121.604 121.223 0.449 0.000 2.017 26 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 26 L C 0.042 176.870 176.870 -0.069 0.000 1.073 26 L CA 1.655 56.506 54.840 0.019 0.000 0.745 26 L CB -0.051 41.980 42.059 -0.047 0.000 0.894 26 L HN 0.213 nan 8.230 nan 0.000 0.432 27 Y N -0.684 119.742 120.300 0.210 0.000 2.705 27 Y HA 0.250 4.793 4.550 -0.011 0.000 0.355 27 Y C -1.594 174.354 175.900 0.080 0.000 1.039 27 Y CA -1.691 56.462 58.100 0.088 0.000 1.233 27 Y CB 0.644 39.051 38.460 -0.088 0.000 1.103 27 Y HN 0.037 nan 8.280 nan 0.000 0.624 28 P HA -0.198 nan 4.420 nan 0.000 0.223 28 P C 0.804 178.155 177.300 0.085 0.000 1.144 28 P CA 1.401 64.563 63.100 0.104 0.000 0.783 28 P CB 0.450 32.198 31.700 0.080 0.000 0.771 29 E N -0.377 119.882 120.200 0.097 0.000 2.481 29 E HA 0.001 4.348 4.350 -0.005 0.000 0.195 29 E C 0.538 177.146 176.600 0.013 0.000 1.047 29 E CA 0.165 56.602 56.400 0.062 0.000 0.867 29 E CB -0.366 29.380 29.700 0.076 0.000 0.858 29 E HN 0.041 nan 8.360 nan 0.000 0.513 30 S N 2.239 117.930 115.700 -0.015 0.000 2.430 30 S HA 0.252 4.719 4.470 -0.005 0.000 0.289 30 S C -1.847 172.735 174.600 -0.030 0.000 1.143 30 S CA -1.655 56.450 58.200 -0.159 0.000 1.067 30 S CB 1.364 64.220 63.200 -0.572 0.000 0.964 30 S HN -0.201 nan 8.310 nan 0.000 0.485 31 P HA -0.060 nan 4.420 nan 0.000 0.216 31 P C 0.903 178.265 177.300 0.103 0.000 1.150 31 P CA 1.000 64.125 63.100 0.040 0.000 0.837 31 P CB 0.180 31.890 31.700 0.017 0.000 0.786 32 E N -1.469 118.793 120.200 0.102 0.000 2.110 32 E HA -0.143 4.204 4.350 -0.005 0.000 0.193 32 E C 1.647 178.593 176.600 0.577 0.000 0.988 32 E CA 1.084 57.640 56.400 0.261 0.000 0.804 32 E CB -0.789 29.051 29.700 0.233 0.000 0.745 32 E HN 0.202 nan 8.360 nan 0.000 0.458 33 F N 0.292 120.356 119.950 0.190 0.000 2.325 33 F HA 0.127 4.654 4.527 0.001 0.000 0.299 33 F C 2.196 178.118 175.800 0.204 0.000 1.090 33 F CA 0.481 58.584 58.000 0.171 0.000 1.392 33 F CB -1.084 37.902 39.000 -0.023 0.000 1.053 33 F HN 0.012 nan 8.300 nan 0.000 0.521 34 A N 0.425 123.439 122.820 0.323 0.000 2.076 34 A HA -0.199 4.118 4.320 -0.005 0.000 0.220 34 A C 1.772 179.459 177.584 0.170 0.000 1.160 34 A CA 1.807 53.956 52.037 0.186 0.000 0.653 34 A CB -0.873 18.199 19.000 0.120 0.000 0.801 34 A HN 0.565 nan 8.150 nan 0.000 0.455 35 E N -2.159 118.168 120.200 0.212 0.000 2.558 35 E HA 0.299 4.646 4.350 -0.005 0.000 0.205 35 E C -0.442 176.222 176.600 0.106 0.000 1.006 35 E CA -0.735 55.741 56.400 0.126 0.000 0.961 35 E CB -0.173 29.569 29.700 0.070 0.000 1.044 35 E HN 0.408 nan 8.360 nan 0.000 0.465 36 F N 2.595 122.568 119.950 0.038 0.000 2.410 36 F HA 0.264 4.789 4.527 -0.004 0.000 0.334 36 F C -1.636 174.163 175.800 -0.003 0.000 1.134 36 F CA -2.236 55.761 58.000 -0.006 0.000 1.227 36 F CB 0.511 39.467 39.000 -0.073 0.000 1.194 36 F HN -0.059 nan 8.300 nan 0.000 0.571 37 P HA -0.064 nan 4.420 nan 0.000 0.267 37 P C -0.800 176.582 177.300 0.137 0.000 1.201 37 P CA 0.071 63.227 63.100 0.094 0.000 0.775 37 P CB 0.418 32.152 31.700 0.057 0.000 0.854 38 E N 1.284 121.548 120.200 0.108 0.000 1.999 38 E HA 0.139 4.486 4.350 -0.005 0.000 0.296 38 E C -0.032 176.642 176.600 0.124 0.000 1.187 38 E CA 0.108 56.582 56.400 0.123 0.000 1.229 38 E CB -0.557 29.207 29.700 0.107 0.000 1.131 38 E HN 0.209 nan 8.360 nan 0.000 0.478 39 V N -1.220 118.779 119.914 0.143 0.000 3.040 39 V HA 0.470 4.588 4.120 -0.005 0.000 0.312 39 V C -0.111 176.119 176.094 0.227 0.000 1.115 39 V CA -1.371 61.025 62.300 0.160 0.000 0.998 39 V CB 1.683 33.577 31.823 0.119 0.000 1.042 39 V HN 0.168 nan 8.190 nan 0.000 0.433 40 F N 3.609 123.618 119.950 0.097 0.000 2.546 40 F HA 0.554 5.079 4.527 -0.003 0.000 0.388 40 F C 0.965 176.896 175.800 0.220 0.000 1.051 40 F CA 0.131 58.223 58.000 0.152 0.000 1.130 40 F CB -0.355 38.742 39.000 0.161 0.000 1.044 40 F HN 1.012 nan 8.300 nan 0.000 0.553 41 A N 5.167 127.975 122.820 -0.019 0.000 2.483 41 A HA 0.185 4.502 4.320 -0.005 0.000 0.238 41 A C 1.403 178.868 177.584 -0.200 0.000 1.070 41 A CA 0.341 52.321 52.037 -0.097 0.000 0.770 41 A CB 0.006 19.008 19.000 0.003 0.000 1.008 41 A HN 0.895 nan 8.150 nan 0.000 0.497 42 T N 2.516 117.043 114.554 -0.045 0.000 2.720 42 T HA -0.123 4.224 4.350 -0.005 0.000 0.268 42 T C 2.065 176.690 174.700 -0.125 0.000 1.037 42 T CA 2.069 64.216 62.100 0.079 0.000 1.144 42 T CB -0.460 68.510 68.868 0.170 0.000 0.864 42 T HN 0.937 nan 8.240 nan 0.000 0.444 43 G N 0.190 108.887 108.800 -0.171 0.000 2.432 43 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.219 43 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.219 43 G C 1.206 175.941 174.900 -0.275 0.000 1.135 43 G CA 0.328 45.298 45.100 -0.215 0.000 0.767 43 G HN 0.407 nan 8.290 nan 0.000 0.550 44 F N -0.051 119.726 119.950 -0.289 0.000 2.234 44 F HA 0.225 4.751 4.527 -0.001 0.000 0.296 44 F C 2.670 178.252 175.800 -0.363 0.000 1.089 44 F CA 0.942 58.743 58.000 -0.331 0.000 1.343 44 F CB -0.305 38.441 39.000 -0.423 0.000 1.040 44 F HN 0.089 nan 8.300 nan 0.000 0.498 45 M N -0.547 118.788 119.600 -0.441 0.000 2.117 45 M HA -0.170 4.308 4.480 -0.005 0.000 0.262 45 M C 1.958 178.227 176.300 -0.052 0.000 1.065 45 M CA 1.472 56.689 55.300 -0.138 0.000 1.114 45 M CB -0.216 32.228 32.600 -0.260 0.000 1.361 45 M HN -0.015 nan 8.290 nan 0.000 0.408 46 V N 0.535 120.379 119.914 -0.116 0.000 2.287 46 V HA -0.221 3.896 4.120 -0.005 0.000 0.248 46 V C 2.622 178.656 176.094 -0.101 0.000 1.053 46 V CA 2.156 64.384 62.300 -0.120 0.000 1.027 46 V CB -1.735 30.022 31.823 -0.110 0.000 0.646 46 V HN 0.734 nan 8.190 nan 0.000 0.447 47 G N -0.741 108.032 108.800 -0.045 0.000 2.440 47 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.218 47 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.218 47 G C 1.627 176.573 174.900 0.077 0.000 1.154 47 G CA 0.925 46.026 45.100 0.001 0.000 0.767 47 G HN 0.416 nan 8.290 nan 0.000 0.552 48 L N -0.317 120.983 121.223 0.129 0.000 2.017 48 L HA -0.043 4.295 4.340 -0.005 0.000 0.208 48 L C 3.036 179.992 176.870 0.144 0.000 1.073 48 L CA 1.462 56.428 54.840 0.210 0.000 0.745 48 L CB -0.242 41.937 42.059 0.199 0.000 0.894 48 L HN 0.303 nan 8.230 nan 0.000 0.432 49 M N -0.737 118.871 119.600 0.014 0.000 2.117 49 M HA -0.257 4.220 4.480 -0.005 0.000 0.262 49 M C 1.980 178.162 176.300 -0.197 0.000 1.065 49 M CA 1.803 57.044 55.300 -0.100 0.000 1.114 49 M CB -0.343 32.152 32.600 -0.174 0.000 1.361 49 M HN 0.204 nan 8.290 nan 0.000 0.408 50 E N -0.744 119.322 120.200 -0.222 0.000 2.110 50 E HA -0.237 4.110 4.350 -0.005 0.000 0.193 50 E C 1.739 178.329 176.600 -0.016 0.000 0.988 50 E CA 1.070 57.384 56.400 -0.144 0.000 0.804 50 E CB -0.226 29.434 29.700 -0.067 0.000 0.745 50 E HN 0.582 nan 8.360 nan 0.000 0.458 51 W N 1.695 122.873 121.300 -0.204 0.000 2.358 51 W HA -0.104 4.555 4.660 -0.002 0.000 0.303 51 W C 2.303 178.572 176.519 -0.418 0.000 1.208 51 W CA 1.604 58.808 57.345 -0.235 0.000 1.274 51 W CB -0.760 28.611 29.460 -0.148 0.000 1.138 51 W HN 0.015 nan 8.180 nan 0.000 0.515 52 A N -0.271 122.325 122.820 -0.373 0.000 1.883 52 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 52 A C 2.192 179.495 177.584 -0.468 0.000 1.186 52 A CA 2.192 53.954 52.037 -0.458 0.000 0.624 52 A CB -1.473 17.444 19.000 -0.139 0.000 0.822 52 A HN 0.327 nan 8.150 nan 0.000 0.444 53 C N -1.337 117.652 119.300 -0.518 0.000 2.435 53 C HA -0.016 4.441 4.460 -0.005 0.000 0.279 53 C C 2.739 177.418 174.990 -0.519 0.000 1.321 53 C CA 0.876 59.354 59.018 -0.900 0.000 1.752 53 C CB -1.202 25.897 27.740 -1.068 0.000 1.959 53 C HN 0.458 nan 8.230 nan 0.000 0.500 54 V N 0.812 120.576 119.914 -0.249 0.000 2.343 54 V HA -0.210 3.907 4.120 -0.005 0.000 0.247 54 V C 2.594 178.607 176.094 -0.136 0.000 1.051 54 V CA 1.843 64.083 62.300 -0.099 0.000 1.036 54 V CB -0.594 31.237 31.823 0.013 0.000 0.654 54 V HN 0.509 nan 8.190 nan 0.000 0.451 55 R N -0.054 120.302 120.500 -0.239 0.000 2.075 55 R HA -0.070 4.267 4.340 -0.005 0.000 0.232 55 R C 2.465 178.449 176.300 -0.526 0.000 1.126 55 R CA 1.352 57.268 56.100 -0.307 0.000 0.963 55 R CB -0.615 29.500 30.300 -0.308 0.000 0.858 55 R HN 0.522 nan 8.270 nan 0.000 0.435 56 A N 1.043 123.331 122.820 -0.887 0.000 1.917 56 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 56 A C 2.134 179.692 177.584 -0.044 0.000 1.182 56 A CA 1.598 53.229 52.037 -0.676 0.000 0.633 56 A CB -0.416 18.224 19.000 -0.599 0.000 0.819 56 A HN 0.217 nan 8.150 nan 0.000 0.448 57 M N -0.987 118.626 119.600 0.022 0.000 2.288 57 M HA -0.005 4.473 4.480 -0.005 0.000 0.266 57 M C 2.496 178.904 176.300 0.181 0.000 1.072 57 M CA 0.860 56.294 55.300 0.224 0.000 1.132 57 M CB -0.352 32.360 32.600 0.187 0.000 1.386 57 M HN 0.475 nan 8.290 nan 0.000 0.432 58 A N 1.447 124.288 122.820 0.035 0.000 1.884 58 A HA -0.166 4.152 4.320 -0.005 0.000 0.219 58 A C -0.280 177.288 177.584 -0.028 0.000 1.197 58 A CA 1.900 53.939 52.037 0.003 0.000 0.637 58 A CB -2.146 16.841 19.000 -0.022 0.000 0.827 58 A HN 0.320 nan 8.150 nan 0.000 0.450 59 P HA -0.134 nan 4.420 nan 0.000 0.219 59 P C 0.502 177.607 177.300 -0.325 0.000 1.146 59 P CA 1.101 64.035 63.100 -0.277 0.000 0.808 59 P CB -0.179 31.228 31.700 -0.489 0.000 0.779 60 Y N -2.207 118.092 120.300 -0.001 0.000 2.490 60 Y HA 0.147 4.694 4.550 -0.005 0.000 0.281 60 Y C 0.889 176.787 175.900 -0.004 0.000 1.174 60 Y CA -0.443 57.657 58.100 0.001 0.000 1.295 60 Y CB -0.368 38.096 38.460 0.006 0.000 1.062 60 Y HN -0.119 nan 8.280 nan 0.000 0.522 61 L N 0.776 122.058 121.223 0.099 0.000 2.334 61 L HA 0.250 4.587 4.340 -0.005 0.000 0.277 61 L C 0.210 177.088 176.870 0.015 0.000 1.075 61 L CA -0.792 54.080 54.840 0.052 0.000 0.804 61 L CB 0.669 42.748 42.059 0.033 0.000 1.174 61 L HN -0.046 nan 8.230 nan 0.000 0.438 62 E N 4.371 124.575 120.200 0.008 0.000 2.390 62 E HA 0.226 4.573 4.350 -0.005 0.000 0.261 62 E C -2.306 174.277 176.600 -0.028 0.000 1.076 62 E CA -1.618 54.779 56.400 -0.005 0.000 0.905 62 E CB 0.432 30.133 29.700 0.001 0.000 0.984 62 E HN 0.248 nan 8.360 nan 0.000 0.427 63 P HA 0.118 nan 4.420 nan 0.000 0.264 63 P C 0.186 177.439 177.300 -0.077 0.000 1.193 63 P CA 1.029 64.106 63.100 -0.039 0.000 0.763 63 P CB 0.652 32.338 31.700 -0.023 0.000 0.810 64 G N 1.600 110.339 108.800 -0.101 0.000 2.175 64 G HA2 -0.204 3.754 3.960 -0.005 0.000 0.244 64 G HA3 -0.204 3.754 3.960 -0.005 0.000 0.244 64 G C 0.032 174.771 174.900 -0.268 0.000 0.982 64 G CA -0.337 44.647 45.100 -0.193 0.000 0.641 64 G HN 0.543 nan 8.290 nan 0.000 0.527 65 E N -0.049 120.056 120.200 -0.158 0.000 2.250 65 E HA 0.613 4.960 4.350 -0.005 0.000 0.269 65 E C 0.648 177.205 176.600 -0.071 0.000 1.018 65 E CA 0.010 56.339 56.400 -0.118 0.000 0.873 65 E CB 1.665 31.328 29.700 -0.061 0.000 1.134 65 E HN 0.503 nan 8.360 nan 0.000 0.403 66 G N 0.124 108.887 108.800 -0.061 0.000 2.815 66 G HA2 0.553 4.510 3.960 -0.005 0.000 0.305 66 G HA3 0.553 4.510 3.960 -0.005 0.000 0.305 66 G C -1.267 173.595 174.900 -0.064 0.000 1.277 66 G CA -0.397 44.671 45.100 -0.053 0.000 0.795 66 G HN 0.526 nan 8.290 nan 0.000 0.528 67 S N -1.479 114.174 115.700 -0.078 0.000 2.570 67 S HA 0.745 5.212 4.470 -0.005 0.000 0.270 67 S C -1.974 172.553 174.600 -0.121 0.000 1.149 67 S CA -0.710 57.438 58.200 -0.085 0.000 0.837 67 S CB 1.915 65.106 63.200 -0.015 0.000 1.124 67 S HN 0.691 nan 8.310 nan 0.000 0.465 68 L N 1.808 122.949 121.223 -0.137 0.000 2.381 68 L HA 0.699 5.037 4.340 -0.005 0.000 0.274 68 L C 0.818 177.657 176.870 -0.052 0.000 0.988 68 L CA -0.224 54.542 54.840 -0.123 0.000 0.824 68 L CB 1.312 43.236 42.059 -0.225 0.000 1.263 68 L HN 1.110 nan 8.230 nan 0.000 0.410 69 G N 0.537 109.350 108.800 0.022 0.000 2.272 69 G HA2 0.310 4.267 3.960 -0.005 0.000 0.247 69 G HA3 0.310 4.267 3.960 -0.005 0.000 0.247 69 G C 0.773 175.687 174.900 0.023 0.000 1.272 69 G CA 0.497 45.636 45.100 0.066 0.000 0.921 69 G HN 0.792 nan 8.290 nan 0.000 0.495 70 T N -1.208 113.325 114.554 -0.035 0.000 3.001 70 T HA 0.604 4.951 4.350 -0.005 0.000 0.251 70 T C 0.674 175.383 174.700 0.014 0.000 1.040 70 T CA 0.697 62.791 62.100 -0.011 0.000 0.985 70 T CB 0.460 69.308 68.868 -0.032 0.000 1.011 70 T HN 1.465 nan 8.240 nan 0.000 0.509 71 A N 0.438 123.275 122.820 0.027 0.000 2.594 71 A HA 0.745 5.063 4.320 -0.005 0.000 0.296 71 A C -2.122 175.579 177.584 0.196 0.000 1.061 71 A CA -0.831 51.252 52.037 0.076 0.000 0.689 71 A CB 1.390 20.414 19.000 0.040 0.000 1.280 71 A HN 0.441 nan 8.150 nan 0.000 0.406 72 I N 0.725 121.402 120.570 0.177 0.000 2.571 72 I HA 0.657 4.824 4.170 -0.005 0.000 0.289 72 I C -1.334 174.847 176.117 0.107 0.000 1.115 72 I CA -0.341 61.078 61.300 0.198 0.000 1.045 72 I CB 1.750 39.828 38.000 0.130 0.000 1.238 72 I HN 0.903 nan 8.210 nan 0.000 0.424 73 C N 8.869 128.230 119.300 0.101 0.000 2.801 73 C HA 0.837 5.294 4.460 -0.005 0.000 0.296 73 C C -0.824 174.203 174.990 0.062 0.000 1.054 73 C CA -0.171 58.889 59.018 0.071 0.000 1.442 73 C CB -0.627 27.153 27.740 0.067 0.000 1.860 73 C HN 0.702 nan 8.230 nan 0.000 0.459 74 V N 2.938 122.880 119.914 0.047 0.000 3.102 74 V HA 0.907 5.024 4.120 -0.005 0.000 0.312 74 V C 0.065 176.185 176.094 0.044 0.000 1.135 74 V CA -0.349 61.973 62.300 0.038 0.000 1.022 74 V CB 1.548 33.376 31.823 0.008 0.000 1.056 74 V HN 0.699 nan 8.190 nan 0.000 0.436 75 T N -1.367 113.217 114.554 0.049 0.000 2.912 75 T HA 0.601 4.948 4.350 -0.005 0.000 0.280 75 T C -0.482 174.281 174.700 0.105 0.000 0.989 75 T CA -0.242 61.902 62.100 0.073 0.000 0.995 75 T CB 1.141 70.050 68.868 0.068 0.000 1.077 75 T HN 1.140 nan 8.240 nan 0.000 0.531 76 H N 0.366 119.451 119.070 0.025 0.000 2.761 76 H HA 0.364 4.917 4.556 -0.005 0.000 0.263 76 H C 0.615 175.960 175.328 0.028 0.000 1.292 76 H CA -0.563 55.501 56.048 0.027 0.000 1.540 76 H CB 0.650 30.420 29.762 0.013 0.000 1.569 76 H HN 0.902 nan 8.280 nan 0.000 0.510 77 T N 0.636 115.324 114.554 0.224 0.000 3.054 77 T HA 0.503 4.851 4.350 -0.005 0.000 0.255 77 T C 0.523 175.275 174.700 0.085 0.000 1.035 77 T CA 0.145 62.312 62.100 0.112 0.000 0.941 77 T CB 0.662 69.576 68.868 0.077 0.000 1.026 77 T HN 0.390 nan 8.240 nan 0.000 0.533 78 A N 0.616 123.515 122.820 0.132 0.000 2.488 78 A HA 0.873 5.190 4.320 -0.005 0.000 0.298 78 A C -0.353 177.296 177.584 0.108 0.000 1.044 78 A CA -0.729 51.355 52.037 0.077 0.000 0.693 78 A CB 1.258 20.281 19.000 0.037 0.000 1.272 78 A HN 0.625 nan 8.150 nan 0.000 0.402 79 A N 0.892 123.743 122.820 0.052 0.000 2.302 79 A HA 0.772 5.089 4.320 -0.005 0.000 0.285 79 A C 0.109 177.752 177.584 0.098 0.000 1.105 79 A CA -0.199 51.877 52.037 0.065 0.000 0.816 79 A CB 0.378 19.392 19.000 0.023 0.000 1.067 79 A HN 0.917 nan 8.150 nan 0.000 0.489 80 T N 4.367 119.013 114.554 0.154 0.000 2.930 80 T HA 0.513 4.860 4.350 -0.005 0.000 0.313 80 T C -2.803 171.960 174.700 0.104 0.000 1.019 80 T CA -0.764 61.407 62.100 0.119 0.000 1.004 80 T CB 1.365 70.319 68.868 0.144 0.000 0.987 80 T HN 0.559 nan 8.240 nan 0.000 0.456 81 P HA 0.323 nan 4.420 nan 0.000 0.274 81 P C -2.793 174.506 177.300 -0.002 0.000 1.237 81 P CA -1.790 61.333 63.100 0.039 0.000 0.793 81 P CB -0.386 31.326 31.700 0.021 0.000 0.977 82 P HA 0.099 nan 4.420 nan 0.000 0.267 82 P C 1.070 178.322 177.300 -0.079 0.000 1.200 82 P CA 1.177 64.241 63.100 -0.060 0.000 0.772 82 P CB -0.068 31.613 31.700 -0.032 0.000 0.855 83 G N 0.512 109.236 108.800 -0.128 0.000 2.424 83 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.207 83 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.207 83 G C -0.256 174.566 174.900 -0.130 0.000 1.061 83 G CA -0.495 44.536 45.100 -0.115 0.000 0.657 83 G HN 0.483 nan 8.290 nan 0.000 0.508 84 L N 2.279 123.430 121.223 -0.121 0.000 2.482 84 L HA 0.512 4.849 4.340 -0.005 0.000 0.273 84 L C 0.915 177.680 176.870 -0.174 0.000 1.228 84 L CA 0.758 55.527 54.840 -0.119 0.000 0.827 84 L CB 0.683 42.688 42.059 -0.090 0.000 1.099 84 L HN 0.254 nan 8.230 nan 0.000 0.494 85 T N 2.199 116.668 114.554 -0.140 0.000 2.749 85 T HA 0.436 4.784 4.350 -0.005 0.000 0.287 85 T C -0.286 174.346 174.700 -0.114 0.000 0.970 85 T CA -0.439 61.565 62.100 -0.161 0.000 0.980 85 T CB 0.860 69.647 68.868 -0.134 0.000 0.924 85 T HN 0.242 nan 8.240 nan 0.000 0.456 86 V N 4.565 124.401 119.914 -0.131 0.000 2.406 86 V HA 0.298 4.415 4.120 -0.005 0.000 0.272 86 V C 0.645 176.716 176.094 -0.039 0.000 1.043 86 V CA -0.451 61.807 62.300 -0.070 0.000 0.915 86 V CB 1.174 32.923 31.823 -0.124 0.000 0.988 86 V HN 0.892 nan 8.190 nan 0.000 0.466 87 T N 5.177 119.727 114.554 -0.006 0.000 2.756 87 T HA 0.407 4.754 4.350 -0.005 0.000 0.290 87 T C -0.162 174.547 174.700 0.015 0.000 0.985 87 T CA -0.219 61.864 62.100 -0.029 0.000 0.955 87 T CB 1.154 69.999 68.868 -0.038 0.000 0.930 87 T HN 0.350 nan 8.240 nan 0.000 0.451 88 V N 4.703 124.627 119.914 0.017 0.000 2.383 88 V HA 0.313 4.430 4.120 -0.005 0.000 0.275 88 V C 0.612 176.727 176.094 0.035 0.000 1.036 88 V CA -0.498 61.834 62.300 0.053 0.000 0.889 88 V CB 1.343 33.222 31.823 0.093 0.000 0.985 88 V HN 0.872 nan 8.190 nan 0.000 0.459 89 T N 5.348 119.926 114.554 0.039 0.000 2.743 89 T HA 0.636 4.983 4.350 -0.005 0.000 0.292 89 T C 0.145 174.901 174.700 0.092 0.000 0.972 89 T CA -0.158 61.969 62.100 0.045 0.000 0.967 89 T CB 1.137 70.026 68.868 0.034 0.000 0.926 89 T HN 0.860 nan 8.240 nan 0.000 0.459 90 A N 3.501 126.404 122.820 0.139 0.000 2.324 90 A HA 0.749 5.066 4.320 -0.005 0.000 0.330 90 A C -0.228 177.545 177.584 0.315 0.000 1.165 90 A CA -0.728 51.414 52.037 0.176 0.000 0.813 90 A CB 0.975 19.970 19.000 -0.008 0.000 1.197 90 A HN 0.787 nan 8.150 nan 0.000 0.484 91 E N 1.912 122.357 120.200 0.409 0.000 2.275 91 E HA 0.430 4.777 4.350 -0.005 0.000 0.270 91 E C -1.679 175.144 176.600 0.371 0.000 0.882 91 E CA -0.783 55.830 56.400 0.355 0.000 0.758 91 E CB 1.481 31.295 29.700 0.191 0.000 1.195 91 E HN 0.583 nan 8.360 nan 0.000 0.419 92 L N 4.782 126.096 121.223 0.151 0.000 2.410 92 L HA 0.238 4.575 4.340 -0.005 0.000 0.273 92 L C 1.036 177.781 176.870 -0.208 0.000 1.144 92 L CA 0.864 55.502 54.840 -0.335 0.000 0.863 92 L CB 0.693 42.457 42.059 -0.491 0.000 1.140 92 L HN 0.726 nan 8.230 nan 0.000 0.463 93 R N 2.301 122.644 120.500 -0.262 0.000 2.221 93 R HA 0.282 4.619 4.340 -0.005 0.000 0.195 93 R C -0.428 175.767 176.300 -0.175 0.000 0.956 93 R CA 0.704 56.717 56.100 -0.145 0.000 1.064 93 R CB 0.417 30.669 30.300 -0.081 0.000 1.049 93 R HN 0.791 nan 8.270 nan 0.000 0.534 94 S N -0.970 114.570 115.700 -0.267 0.000 2.580 94 S HA 0.380 4.848 4.470 -0.005 0.000 0.281 94 S C -1.266 173.160 174.600 -0.289 0.000 1.129 94 S CA -1.008 57.056 58.200 -0.227 0.000 0.862 94 S CB 1.791 64.900 63.200 -0.153 0.000 1.090 94 S HN -0.098 nan 8.310 nan 0.000 0.451 95 V N 2.091 121.865 119.914 -0.234 0.000 2.628 95 V HA 0.741 4.858 4.120 -0.005 0.000 0.306 95 V C -0.533 175.475 176.094 -0.142 0.000 1.045 95 V CA -0.477 61.695 62.300 -0.214 0.000 0.905 95 V CB 1.782 33.476 31.823 -0.215 0.000 0.997 95 V HN 0.970 nan 8.190 nan 0.000 0.436 96 E N 3.023 123.152 120.200 -0.118 0.000 3.011 96 E HA 0.404 4.751 4.350 -0.005 0.000 0.315 96 E C 0.564 177.125 176.600 -0.065 0.000 1.176 96 E CA 0.457 56.807 56.400 -0.083 0.000 0.819 96 E CB 1.343 30.996 29.700 -0.078 0.000 1.508 96 E HN 1.005 nan 8.360 nan 0.000 0.381 97 G N 2.818 111.583 108.800 -0.058 0.000 2.557 97 G HA2 -0.419 3.539 3.960 -0.005 0.000 0.292 97 G HA3 -0.419 3.539 3.960 -0.005 0.000 0.292 97 G C 0.785 175.659 174.900 -0.044 0.000 1.162 97 G CA 0.399 45.474 45.100 -0.042 0.000 0.964 97 G HN 0.459 nan 8.290 nan 0.000 0.541 98 R N 0.731 121.210 120.500 -0.035 0.000 2.310 98 R HA 0.191 4.529 4.340 -0.005 0.000 0.202 98 R C 0.681 176.953 176.300 -0.047 0.000 0.933 98 R CA -0.051 56.029 56.100 -0.033 0.000 1.054 98 R CB 0.128 30.416 30.300 -0.020 0.000 0.985 98 R HN 0.118 nan 8.270 nan 0.000 0.489 99 R N 1.241 121.702 120.500 -0.064 0.000 2.229 99 R HA 0.292 4.630 4.340 -0.005 0.000 0.328 99 R C -0.959 175.264 176.300 -0.127 0.000 1.009 99 R CA -0.702 55.350 56.100 -0.080 0.000 0.864 99 R CB 1.185 31.441 30.300 -0.072 0.000 1.085 99 R HN -0.085 nan 8.270 nan 0.000 0.453 100 L N 1.153 122.292 121.223 -0.141 0.000 2.333 100 L HA 0.361 4.698 4.340 -0.005 0.000 0.280 100 L C 0.275 176.963 176.870 -0.304 0.000 1.004 100 L CA -0.126 54.543 54.840 -0.285 0.000 0.820 100 L CB 1.935 43.829 42.059 -0.274 0.000 1.247 100 L HN 0.434 nan 8.230 nan 0.000 0.416 101 S N 2.449 117.909 115.700 -0.399 0.000 2.456 101 S HA 0.704 5.171 4.470 -0.005 0.000 0.316 101 S C -1.414 172.978 174.600 -0.346 0.000 1.089 101 S CA -0.465 57.587 58.200 -0.246 0.000 1.101 101 S CB 0.380 63.498 63.200 -0.138 0.000 0.995 101 S HN 0.389 nan 8.310 nan 0.000 0.468 102 W N 2.802 124.096 121.300 -0.010 0.000 2.639 102 W HA 0.653 5.310 4.660 -0.005 0.000 0.347 102 W C 0.183 176.732 176.519 0.051 0.000 1.067 102 W CA -1.036 56.328 57.345 0.031 0.000 1.218 102 W CB 0.823 30.329 29.460 0.076 0.000 1.393 102 W HN 0.559 nan 8.180 nan 0.000 0.557 103 R N 1.751 122.426 120.500 0.292 0.000 2.294 103 R HA 0.659 4.996 4.340 -0.005 0.000 0.319 103 R C -1.155 175.277 176.300 0.221 0.000 0.984 103 R CA -0.455 55.767 56.100 0.202 0.000 0.861 103 R CB 0.643 31.023 30.300 0.132 0.000 1.104 103 R HN 0.427 nan 8.270 nan 0.000 0.451 104 V N 1.149 121.163 119.914 0.167 0.000 2.914 104 V HA 0.918 5.035 4.120 -0.005 0.000 0.314 104 V C -0.858 175.285 176.094 0.082 0.000 1.084 104 V CA -0.568 61.803 62.300 0.120 0.000 0.963 104 V CB 1.980 33.854 31.823 0.085 0.000 1.025 104 V HN 0.938 nan 8.190 nan 0.000 0.432 105 S N 1.003 116.744 115.700 0.068 0.000 2.565 105 S HA 0.984 5.451 4.470 -0.005 0.000 0.269 105 S C -0.647 173.990 174.600 0.061 0.000 1.153 105 S CA -0.224 58.013 58.200 0.062 0.000 0.835 105 S CB 1.562 64.805 63.200 0.071 0.000 1.122 105 S HN 2.447 nan 8.310 nan 0.000 0.462 106 A N 1.228 124.087 122.820 0.065 0.000 2.556 106 A HA 0.884 5.201 4.320 -0.005 0.000 0.294 106 A C -1.412 176.243 177.584 0.118 0.000 1.091 106 A CA -0.539 51.547 52.037 0.081 0.000 0.704 106 A CB 1.588 20.625 19.000 0.061 0.000 1.300 106 A HN 1.025 nan 8.150 nan 0.000 0.406 107 H N 0.705 119.781 119.070 0.010 0.000 2.974 107 H HA 0.317 4.870 4.556 -0.005 0.000 0.366 107 H C -1.240 174.081 175.328 -0.012 0.000 1.155 107 H CA -0.131 55.920 56.048 0.006 0.000 1.186 107 H CB 2.292 32.051 29.762 -0.005 0.000 1.799 107 H HN 0.790 nan 8.280 nan 0.000 0.541 108 D N 1.941 122.306 120.400 -0.058 0.000 2.402 108 D HA 0.178 4.815 4.640 -0.005 0.000 0.216 108 D C 1.386 177.729 176.300 0.071 0.000 1.128 108 D CA 0.523 54.520 54.000 -0.005 0.000 0.833 108 D CB 0.513 41.279 40.800 -0.057 0.000 0.971 108 D HN 0.911 nan 8.370 nan 0.000 0.503 109 G N -0.374 108.636 108.800 0.350 0.000 2.279 109 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.223 109 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.223 109 G C 0.947 176.019 174.900 0.286 0.000 1.015 109 G CA 0.241 45.514 45.100 0.289 0.000 0.621 109 G HN 0.311 nan 8.290 nan 0.000 0.506 110 V N 0.475 120.428 119.914 0.064 0.000 2.627 110 V HA 0.297 4.415 4.120 -0.005 0.000 0.239 110 V C 0.759 176.784 176.094 -0.115 0.000 1.077 110 V CA 1.676 63.981 62.300 0.010 0.000 1.103 110 V CB 0.132 31.939 31.823 -0.026 0.000 0.802 110 V HN 0.430 nan 8.190 nan 0.000 0.482 111 D N -0.282 119.871 120.400 -0.411 0.000 2.547 111 D HA 0.294 4.932 4.640 -0.005 0.000 0.231 111 D C -0.733 175.073 176.300 -0.823 0.000 1.099 111 D CA -0.470 53.273 54.000 -0.428 0.000 0.901 111 D CB 2.402 43.103 40.800 -0.166 0.000 1.478 111 D HN 0.191 nan 8.370 nan 0.000 0.471 112 E N 1.195 121.185 120.200 -0.351 0.000 2.366 112 E HA 0.084 4.432 4.350 -0.005 0.000 0.266 112 E C 0.942 177.498 176.600 -0.072 0.000 1.015 112 E CA -0.065 56.275 56.400 -0.101 0.000 0.906 112 E CB 0.497 30.242 29.700 0.076 0.000 0.979 112 E HN 0.458 nan 8.360 nan 0.000 0.443 113 I N 1.287 121.837 120.570 -0.033 0.000 3.956 113 I HA 0.459 4.626 4.170 -0.005 0.000 0.333 113 I C 0.540 176.702 176.117 0.075 0.000 1.302 113 I CA -0.111 61.222 61.300 0.055 0.000 1.122 113 I CB 0.615 38.676 38.000 0.102 0.000 1.013 113 I HN 0.443 nan 8.210 nan 0.000 0.405 114 G N 0.759 109.577 108.800 0.030 0.000 2.361 114 G HA2 0.434 4.392 3.960 -0.005 0.000 0.299 114 G HA3 0.434 4.392 3.960 -0.005 0.000 0.299 114 G C -1.320 173.593 174.900 0.022 0.000 1.544 114 G CA 0.026 45.134 45.100 0.014 0.000 0.860 114 G HN 0.495 nan 8.290 nan 0.000 0.610 115 S N -0.785 114.933 115.700 0.031 0.000 2.567 115 S HA 1.025 5.492 4.470 -0.005 0.000 0.270 115 S C 0.089 174.718 174.600 0.048 0.000 1.152 115 S CA 0.506 58.733 58.200 0.044 0.000 0.835 115 S CB 1.677 64.910 63.200 0.054 0.000 1.115 115 S HN 2.786 nan 8.310 nan 0.000 0.459 116 G N 0.884 109.721 108.800 0.062 0.000 2.512 116 G HA2 0.551 4.509 3.960 -0.005 0.000 0.181 116 G HA3 0.551 4.509 3.960 -0.005 0.000 0.181 116 G C -0.589 174.371 174.900 0.100 0.000 1.173 116 G CA 0.264 45.407 45.100 0.071 0.000 0.988 116 G HN 1.875 nan 8.290 nan 0.000 0.485 117 T N -2.902 111.722 114.554 0.116 0.000 2.907 117 T HA 0.735 5.082 4.350 -0.005 0.000 0.290 117 T C -1.116 173.729 174.700 0.241 0.000 1.066 117 T CA -0.457 61.739 62.100 0.161 0.000 1.012 117 T CB 2.364 71.301 68.868 0.115 0.000 1.184 117 T HN 1.548 nan 8.240 nan 0.000 0.522 118 H N -0.244 118.919 119.070 0.155 0.000 3.235 118 H HA 0.495 5.048 4.556 -0.006 0.000 0.324 118 H C -1.577 173.907 175.328 0.260 0.000 1.059 118 H CA -0.319 55.828 56.048 0.164 0.000 1.497 118 H CB 1.162 30.997 29.762 0.121 0.000 1.986 118 H HN 0.697 nan 8.280 nan 0.000 0.444 119 E N 3.414 123.513 120.200 -0.169 0.000 2.231 119 E HA 0.566 4.913 4.350 -0.005 0.000 0.277 119 E C -0.192 176.215 176.600 -0.321 0.000 0.999 119 E CA -0.639 55.663 56.400 -0.163 0.000 0.827 119 E CB 1.293 30.945 29.700 -0.081 0.000 1.101 119 E HN 0.503 nan 8.360 nan 0.000 0.393 120 R N 0.858 121.275 120.500 -0.138 0.000 2.912 120 R HA 0.884 5.221 4.340 -0.005 0.000 0.262 120 R C -1.260 175.010 176.300 -0.050 0.000 1.057 120 R CA -1.389 54.657 56.100 -0.091 0.000 0.981 120 R CB 2.003 32.329 30.300 0.044 0.000 1.201 120 R HN 0.474 nan 8.270 nan 0.000 0.484 121 A N 1.038 123.828 122.820 -0.051 0.000 2.381 121 A HA 0.452 4.769 4.320 -0.005 0.000 0.299 121 A C -0.679 176.870 177.584 -0.058 0.000 1.049 121 A CA -0.667 51.338 52.037 -0.054 0.000 0.715 121 A CB 1.430 20.393 19.000 -0.062 0.000 1.222 121 A HN 0.351 nan 8.150 nan 0.000 0.428 122 V N 3.517 123.408 119.914 -0.037 0.000 2.572 122 V HA 0.349 4.466 4.120 -0.005 0.000 0.291 122 V C 0.284 176.354 176.094 -0.041 0.000 1.039 122 V CA 0.542 62.823 62.300 -0.031 0.000 1.055 122 V CB 0.146 31.964 31.823 -0.009 0.000 0.969 122 V HN 0.779 nan 8.190 nan 0.000 0.482 123 I N 0.879 121.414 120.570 -0.058 0.000 2.828 123 I HA 0.553 4.721 4.170 -0.005 0.000 0.302 123 I C -0.183 175.949 176.117 0.025 0.000 1.101 123 I CA -0.898 60.379 61.300 -0.039 0.000 1.031 123 I CB 1.935 39.825 38.000 -0.183 0.000 1.231 123 I HN 0.534 nan 8.210 nan 0.000 0.427 124 H N 4.083 123.162 119.070 0.015 0.000 2.819 124 H HA 0.220 4.773 4.556 -0.005 0.000 0.303 124 H C 0.223 175.604 175.328 0.088 0.000 1.058 124 H CA 0.046 56.121 56.048 0.045 0.000 1.471 124 H CB 1.691 31.485 29.762 0.053 0.000 1.480 124 H HN 0.696 nan 8.280 nan 0.000 0.517 125 L N 4.483 125.725 121.223 0.031 0.000 2.056 125 L HA -0.124 4.214 4.340 -0.005 0.000 0.207 125 L C 2.390 179.420 176.870 0.267 0.000 1.078 125 L CA 1.445 56.367 54.840 0.136 0.000 0.749 125 L CB -0.466 41.603 42.059 0.017 0.000 0.901 125 L HN 0.632 nan 8.230 nan 0.000 0.433 126 E N -0.250 120.157 120.200 0.344 0.000 2.033 126 E HA -0.207 4.140 4.350 -0.005 0.000 0.189 126 E C 2.213 178.946 176.600 0.222 0.000 0.979 126 E CA 0.885 57.447 56.400 0.270 0.000 0.802 126 E CB -0.021 29.836 29.700 0.262 0.000 0.763 126 E HN 0.357 nan 8.360 nan 0.000 0.449 127 K N -0.377 120.166 120.400 0.240 0.000 2.127 127 K HA -0.200 4.118 4.320 -0.005 0.000 0.208 127 K C 2.162 178.842 176.600 0.132 0.000 1.047 127 K CA 1.610 57.928 56.287 0.053 0.000 0.927 127 K CB -0.416 32.033 32.500 -0.086 0.000 0.716 127 K HN 0.084 nan 8.250 nan 0.000 0.450 128 F N 1.411 121.411 119.950 0.082 0.000 2.206 128 F HA -0.054 4.471 4.527 -0.003 0.000 0.298 128 F C 1.817 177.639 175.800 0.038 0.000 1.090 128 F CA 1.483 59.516 58.000 0.053 0.000 1.323 128 F CB -0.434 38.602 39.000 0.060 0.000 1.028 128 F HN 0.114 nan 8.300 nan 0.000 0.492 129 N N 0.509 119.214 118.700 0.008 0.000 2.120 129 N HA -0.148 4.589 4.740 -0.005 0.000 0.188 129 N C 1.969 177.395 175.510 -0.140 0.000 1.024 129 N CA 1.604 54.595 53.050 -0.099 0.000 0.852 129 N CB -0.494 38.012 38.487 0.032 0.000 1.003 129 N HN 0.357 nan 8.380 nan 0.000 0.424 130 A N 0.819 123.597 122.820 -0.070 0.000 1.883 130 A HA -0.184 4.134 4.320 -0.005 0.000 0.217 130 A C 2.036 179.554 177.584 -0.110 0.000 1.186 130 A CA 1.517 53.513 52.037 -0.068 0.000 0.624 130 A CB -0.485 18.494 19.000 -0.034 0.000 0.822 130 A HN 0.296 nan 8.150 nan 0.000 0.444 131 K N -0.567 119.747 120.400 -0.143 0.000 2.103 131 K HA -0.071 4.246 4.320 -0.005 0.000 0.207 131 K C 1.673 178.140 176.600 -0.221 0.000 1.048 131 K CA 1.402 57.595 56.287 -0.156 0.000 0.930 131 K CB -0.327 32.099 32.500 -0.125 0.000 0.716 131 K HN 0.315 nan 8.250 nan 0.000 0.444 132 V N 1.061 120.755 119.914 -0.367 0.000 3.141 132 V HA -0.149 3.968 4.120 -0.005 0.000 0.265 132 V C 1.980 177.969 176.094 -0.176 0.000 1.126 132 V CA 1.310 63.414 62.300 -0.328 0.000 1.141 132 V CB -0.480 31.055 31.823 -0.479 0.000 0.743 132 V HN 0.237 nan 8.190 nan 0.000 0.492 133 R N -0.385 120.031 120.500 -0.141 0.000 2.066 133 R HA -0.052 4.285 4.340 -0.005 0.000 0.224 133 R C 2.237 178.497 176.300 -0.066 0.000 1.122 133 R CA 0.775 56.823 56.100 -0.087 0.000 0.974 133 R CB -0.254 30.004 30.300 -0.069 0.000 0.871 133 R HN 0.380 nan 8.270 nan 0.000 0.435 134 Q N 0.357 120.118 119.800 -0.065 0.000 2.522 134 Q HA -0.164 4.173 4.340 -0.005 0.000 0.216 134 Q C 1.372 177.346 176.000 -0.045 0.000 0.986 134 Q CA 1.299 57.073 55.803 -0.048 0.000 0.901 134 Q CB 0.062 28.774 28.738 -0.044 0.000 0.954 134 Q HN 0.129 nan 8.270 nan 0.000 0.502 135 K N -1.067 119.299 120.400 -0.056 0.000 2.391 135 K HA 0.111 4.428 4.320 -0.005 0.000 0.197 135 K C -0.339 176.236 176.600 -0.041 0.000 1.087 135 K CA 0.129 56.388 56.287 -0.048 0.000 1.012 135 K CB 0.852 33.316 32.500 -0.060 0.000 0.925 135 K HN -0.013 nan 8.250 nan 0.000 0.547 136 T N 3.896 118.423 114.554 -0.045 0.000 2.884 136 T HA 0.203 4.551 4.350 -0.005 0.000 0.298 136 T C -1.978 172.707 174.700 -0.026 0.000 0.998 136 T CA -1.162 60.916 62.100 -0.035 0.000 1.124 136 T CB 1.178 70.023 68.868 -0.038 0.000 0.931 136 T HN 0.243 nan 8.240 nan 0.000 0.531 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 137 P CB 0.000 31.693 31.700 -0.012 0.000 0.726