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 3kvz_1_A 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 0.000 176.136 176.300 -0.273 0.000 1.140 5 M CA 0.000 54.978 55.300 -0.537 0.000 0.988 5 M CB 0.000 32.133 32.600 -0.778 0.000 1.302 6 R N 2.287 122.662 120.500 -0.207 0.000 2.349 6 R HA 0.780 5.119 4.340 -0.002 0.000 0.299 6 R C -0.883 175.333 176.300 -0.140 0.000 1.027 6 R CA -0.467 55.564 56.100 -0.115 0.000 0.958 6 R CB 1.021 31.297 30.300 -0.039 0.000 1.047 6 R HN 0.541 nan 8.270 nan 0.000 0.468 7 V N 2.114 121.953 119.914 -0.126 0.000 2.585 7 V HA 0.448 4.567 4.120 -0.002 0.000 0.296 7 V C 1.786 177.834 176.094 -0.077 0.000 1.035 7 V CA 2.022 64.243 62.300 -0.131 0.000 1.084 7 V CB 1.052 32.807 31.823 -0.113 0.000 0.953 7 V HN 1.540 nan 8.190 nan 0.000 0.483 8 G N 3.743 112.503 108.800 -0.067 0.000 2.175 8 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.244 8 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.244 8 G C 0.166 175.078 174.900 0.019 0.000 0.982 8 G CA 0.177 45.268 45.100 -0.016 0.000 0.641 8 G HN 0.664 nan 8.290 nan 0.000 0.527 9 E N 0.744 120.954 120.200 0.016 0.000 2.316 9 E HA 0.477 4.826 4.350 -0.002 0.000 0.275 9 E C 0.530 177.225 176.600 0.158 0.000 1.029 9 E CA -0.269 56.176 56.400 0.074 0.000 0.871 9 E CB 0.385 30.119 29.700 0.056 0.000 1.022 9 E HN 0.438 nan 8.360 nan 0.000 0.418 10 R N 2.628 123.229 120.500 0.169 0.000 2.637 10 R HA 0.477 4.816 4.340 -0.002 0.000 0.291 10 R C -1.116 175.337 176.300 0.256 0.000 0.963 10 R CA -0.762 55.455 56.100 0.195 0.000 0.901 10 R CB 1.419 31.791 30.300 0.121 0.000 1.160 10 R HN 0.346 nan 8.270 nan 0.000 0.457 11 F N 1.388 121.367 119.950 0.047 0.000 2.547 11 F HA 0.442 4.968 4.527 -0.002 0.000 0.316 11 F C -0.585 175.185 175.800 -0.049 0.000 1.121 11 F CA -0.504 57.487 58.000 -0.015 0.000 0.911 11 F CB 2.056 41.013 39.000 -0.071 0.000 1.179 11 F HN 0.567 nan 8.300 nan 0.000 0.443 12 T N 2.335 116.407 114.554 -0.802 0.000 2.912 12 T HA 0.555 4.904 4.350 -0.002 0.000 0.288 12 T C -1.692 172.356 174.700 -1.087 0.000 1.030 12 T CA -0.407 61.250 62.100 -0.738 0.000 1.020 12 T CB 1.478 70.155 68.868 -0.319 0.000 1.056 12 T HN 0.696 nan 8.240 nan 0.000 0.480 13 H N 1.000 119.630 119.070 -0.734 0.000 2.689 13 H HA 0.524 5.080 4.556 -0.001 0.000 0.346 13 H C -1.297 173.819 175.328 -0.353 0.000 1.037 13 H CA -0.834 54.876 56.048 -0.564 0.000 1.234 13 H CB 1.499 30.994 29.762 -0.445 0.000 1.572 13 H HN 0.693 nan 8.280 nan 0.000 0.524 14 D N 3.485 123.739 120.400 -0.244 0.000 2.248 14 D HA 0.261 4.901 4.640 -0.002 0.000 0.246 14 D C -0.855 175.328 176.300 -0.196 0.000 1.027 14 D CA -0.276 53.602 54.000 -0.205 0.000 0.853 14 D CB 2.216 42.914 40.800 -0.169 0.000 1.243 14 D HN 0.284 nan 8.370 nan 0.000 0.462 15 F N 1.611 121.355 119.950 -0.344 0.000 2.653 15 F HA 0.230 4.756 4.527 -0.001 0.000 0.327 15 F C -1.212 174.404 175.800 -0.307 0.000 1.195 15 F CA -0.730 57.065 58.000 -0.342 0.000 0.993 15 F CB 1.192 39.968 39.000 -0.373 0.000 1.259 15 F HN 0.036 nan 8.300 nan 0.000 0.478 16 V N 6.512 125.965 119.914 -0.767 0.000 2.479 16 V HA 0.143 4.262 4.120 -0.002 0.000 0.281 16 V C 0.007 175.535 176.094 -0.942 0.000 1.031 16 V CA -0.480 61.424 62.300 -0.660 0.000 1.038 16 V CB 0.891 32.436 31.823 -0.464 0.000 0.981 16 V HN 0.521 nan 8.190 nan 0.000 0.478 17 V N 9.316 128.863 119.914 -0.612 0.000 2.439 17 V HA 0.202 4.321 4.120 -0.002 0.000 0.271 17 V C -1.587 174.273 176.094 -0.389 0.000 1.040 17 V CA -1.025 60.966 62.300 -0.516 0.000 1.002 17 V CB 0.709 32.256 31.823 -0.459 0.000 1.000 17 V HN 0.778 nan 8.190 nan 0.000 0.477 18 P HA 0.373 nan 4.420 nan 0.000 0.280 18 P C -2.375 174.753 177.300 -0.288 0.000 1.272 18 P CA -2.158 60.742 63.100 -0.334 0.000 0.819 18 P CB 0.901 32.338 31.700 -0.439 0.000 1.122 19 P HA -0.156 nan 4.420 nan 0.000 0.218 19 P C 1.017 178.107 177.300 -0.350 0.000 1.148 19 P CA 1.795 64.821 63.100 -0.123 0.000 0.822 19 P CB -0.744 30.949 31.700 -0.011 0.000 0.784 20 H N -2.887 115.903 119.070 -0.468 0.000 2.536 20 H HA 0.263 4.818 4.556 -0.001 0.000 0.276 20 H C 0.811 175.823 175.328 -0.527 0.000 1.019 20 H CA 0.109 55.660 56.048 -0.827 0.000 1.159 20 H CB -0.262 29.284 29.762 -0.359 0.000 1.373 20 H HN -0.144 nan 8.280 nan 0.000 0.584 21 K N 1.480 121.544 120.400 -0.561 0.000 2.498 21 K HA 0.116 4.435 4.320 -0.002 0.000 0.207 21 K C 0.326 177.016 176.600 0.149 0.000 1.033 21 K CA 0.240 56.225 56.287 -0.505 0.000 1.138 21 K CB 0.514 32.787 32.500 -0.377 0.000 0.860 21 K HN 0.589 nan 8.250 nan 0.000 0.490 22 T N -3.544 111.137 114.554 0.212 0.000 2.852 22 T HA 0.234 4.583 4.350 -0.002 0.000 0.281 22 T C 1.699 176.623 174.700 0.374 0.000 0.993 22 T CA -0.680 61.619 62.100 0.332 0.000 0.933 22 T CB 0.940 69.978 68.868 0.283 0.000 1.187 22 T HN -0.190 nan 8.240 nan 0.000 0.559 23 V N 0.970 121.007 119.914 0.204 0.000 2.295 23 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 23 V C 3.007 179.055 176.094 -0.077 0.000 1.049 23 V CA 1.859 64.122 62.300 -0.062 0.000 1.024 23 V CB -1.153 30.573 31.823 -0.161 0.000 0.648 23 V HN 0.780 nan 8.190 nan 0.000 0.447 24 R N -0.547 119.997 120.500 0.073 0.000 2.154 24 R HA -0.175 4.164 4.340 -0.002 0.000 0.248 24 R C 2.237 178.529 176.300 -0.015 0.000 1.155 24 R CA 1.774 57.890 56.100 0.026 0.000 0.979 24 R CB -0.447 29.836 30.300 -0.028 0.000 0.869 24 R HN 0.679 nan 8.270 nan 0.000 0.452 25 H N -1.098 118.073 119.070 0.168 0.000 2.544 25 H HA 0.004 4.559 4.556 -0.002 0.000 0.269 25 H C 1.762 177.219 175.328 0.216 0.000 0.970 25 H CA 0.522 56.704 56.048 0.222 0.000 1.219 25 H CB 0.242 30.169 29.762 0.276 0.000 1.421 25 H HN 0.099 nan 8.280 nan 0.000 0.555 26 L N 0.293 121.627 121.223 0.184 0.000 2.027 26 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 26 L C 0.076 176.782 176.870 -0.273 0.000 1.074 26 L CA 1.695 56.412 54.840 -0.206 0.000 0.745 26 L CB -0.181 41.622 42.059 -0.427 0.000 0.898 26 L HN 0.060 nan 8.230 nan 0.000 0.433 27 Y N -0.792 119.525 120.300 0.028 0.000 2.863 27 Y HA 0.333 4.882 4.550 -0.002 0.000 0.348 27 Y C -1.753 174.200 175.900 0.087 0.000 1.028 27 Y CA -2.009 56.147 58.100 0.092 0.000 1.213 27 Y CB 0.590 39.161 38.460 0.184 0.000 1.120 27 Y HN 0.092 nan 8.280 nan 0.000 0.598 28 P HA -0.156 nan 4.420 nan 0.000 0.231 28 P C 0.884 178.238 177.300 0.090 0.000 1.158 28 P CA 1.161 64.302 63.100 0.069 0.000 0.763 28 P CB 0.361 32.077 31.700 0.027 0.000 0.805 29 E N -0.992 119.291 120.200 0.140 0.000 2.489 29 E HA 0.033 4.382 4.350 -0.002 0.000 0.193 29 E C 0.197 176.840 176.600 0.072 0.000 1.057 29 E CA 0.177 56.640 56.400 0.105 0.000 0.866 29 E CB -0.214 29.557 29.700 0.118 0.000 0.916 29 E HN 0.059 nan 8.360 nan 0.000 0.500 30 S N 1.846 117.599 115.700 0.089 0.000 2.448 30 S HA 0.325 4.794 4.470 -0.002 0.000 0.320 30 S C -1.967 172.625 174.600 -0.014 0.000 1.071 30 S CA -1.658 56.526 58.200 -0.026 0.000 1.113 30 S CB 1.575 64.700 63.200 -0.125 0.000 0.972 30 S HN -0.241 nan 8.310 nan 0.000 0.465 31 P HA -0.049 nan 4.420 nan 0.000 0.218 31 P C 0.887 178.186 177.300 -0.003 0.000 1.149 31 P CA 0.976 64.072 63.100 -0.007 0.000 0.817 31 P CB 0.177 31.865 31.700 -0.019 0.000 0.785 32 E N -1.511 118.634 120.200 -0.092 0.000 2.118 32 E HA -0.151 4.199 4.350 -0.002 0.000 0.195 32 E C 1.488 178.083 176.600 -0.010 0.000 0.992 32 E CA 1.133 57.465 56.400 -0.114 0.000 0.804 32 E CB -0.717 28.799 29.700 -0.306 0.000 0.741 32 E HN 0.240 nan 8.360 nan 0.000 0.458 33 F N -0.109 119.768 119.950 -0.121 0.000 2.512 33 F HA 0.254 4.780 4.527 -0.002 0.000 0.296 33 F C 2.093 177.891 175.800 -0.004 0.000 1.110 33 F CA 0.208 58.036 58.000 -0.287 0.000 1.446 33 F CB -0.763 38.036 39.000 -0.334 0.000 1.092 33 F HN -0.007 nan 8.300 nan 0.000 0.554 34 A N -0.144 122.808 122.820 0.220 0.000 2.076 34 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 34 A C 1.481 179.175 177.584 0.182 0.000 1.160 34 A CA 1.329 53.462 52.037 0.160 0.000 0.653 34 A CB -0.592 18.465 19.000 0.095 0.000 0.801 34 A HN 0.403 nan 8.150 nan 0.000 0.455 35 E N -1.055 119.292 120.200 0.245 0.000 2.651 35 E HA 0.232 4.581 4.350 -0.002 0.000 0.213 35 E C -1.104 175.669 176.600 0.289 0.000 1.028 35 E CA -0.526 56.004 56.400 0.216 0.000 1.183 35 E CB 0.065 29.851 29.700 0.143 0.000 1.188 35 E HN 0.457 nan 8.360 nan 0.000 0.444 36 F N 2.234 122.245 119.950 0.101 0.000 2.380 36 F HA 0.248 4.774 4.527 -0.002 0.000 0.325 36 F C -1.643 174.198 175.800 0.068 0.000 1.136 36 F CA -2.423 55.629 58.000 0.087 0.000 1.171 36 F CB 0.089 39.138 39.000 0.082 0.000 1.230 36 F HN -0.051 nan 8.300 nan 0.000 0.554 37 P HA -0.009 nan 4.420 nan 0.000 0.267 37 P C -0.575 176.815 177.300 0.150 0.000 1.200 37 P CA 0.016 63.164 63.100 0.080 0.000 0.772 37 P CB 0.395 32.101 31.700 0.010 0.000 0.855 38 E N 1.551 121.827 120.200 0.127 0.000 2.467 38 E HA 0.115 4.464 4.350 -0.002 0.000 0.321 38 E C 0.073 176.757 176.600 0.139 0.000 1.388 38 E CA 0.044 56.531 56.400 0.146 0.000 1.508 38 E CB -0.475 29.297 29.700 0.120 0.000 1.250 38 E HN 0.252 nan 8.360 nan 0.000 0.500 39 V N -1.617 118.398 119.914 0.167 0.000 2.960 39 V HA 0.470 4.589 4.120 -0.002 0.000 0.315 39 V C -0.039 176.221 176.094 0.277 0.000 1.087 39 V CA -1.310 61.101 62.300 0.185 0.000 0.982 39 V CB 1.609 33.510 31.823 0.129 0.000 1.039 39 V HN 0.102 nan 8.190 nan 0.000 0.437 40 F N 3.683 123.717 119.950 0.139 0.000 2.590 40 F HA 0.566 5.092 4.527 -0.001 0.000 0.389 40 F C 0.858 176.829 175.800 0.285 0.000 1.049 40 F CA 0.046 58.162 58.000 0.194 0.000 1.199 40 F CB -0.169 38.940 39.000 0.180 0.000 1.058 40 F HN 1.004 nan 8.300 nan 0.000 0.556 41 A N 5.106 127.941 122.820 0.025 0.000 2.407 41 A HA 0.275 4.594 4.320 -0.002 0.000 0.248 41 A C 1.302 178.754 177.584 -0.221 0.000 1.082 41 A CA 0.210 52.217 52.037 -0.049 0.000 0.785 41 A CB 0.081 19.043 19.000 -0.064 0.000 1.020 41 A HN 0.905 nan 8.150 nan 0.000 0.489 42 T N 2.434 116.951 114.554 -0.062 0.000 2.684 42 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 42 T C 2.065 176.616 174.700 -0.249 0.000 1.036 42 T CA 2.051 64.091 62.100 -0.100 0.000 1.148 42 T CB -0.497 68.426 68.868 0.091 0.000 0.863 42 T HN 0.935 nan 8.240 nan 0.000 0.436 43 G N 0.334 108.973 108.800 -0.267 0.000 2.450 43 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.220 43 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.220 43 G C 1.185 175.861 174.900 -0.373 0.000 1.130 43 G CA 0.388 45.300 45.100 -0.314 0.000 0.760 43 G HN 0.408 nan 8.290 nan 0.000 0.557 44 F N -0.134 119.611 119.950 -0.341 0.000 2.293 44 F HA 0.269 4.795 4.527 -0.001 0.000 0.297 44 F C 2.613 178.124 175.800 -0.481 0.000 1.089 44 F CA 0.640 58.406 58.000 -0.390 0.000 1.377 44 F CB -0.301 38.433 39.000 -0.443 0.000 1.051 44 F HN 0.096 nan 8.300 nan 0.000 0.511 45 M N -0.641 118.620 119.600 -0.566 0.000 2.175 45 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 45 M C 1.954 178.157 176.300 -0.161 0.000 1.063 45 M CA 1.367 56.450 55.300 -0.362 0.000 1.119 45 M CB -0.211 32.086 32.600 -0.505 0.000 1.377 45 M HN -0.019 nan 8.290 nan 0.000 0.415 46 V N 0.743 120.540 119.914 -0.195 0.000 2.255 46 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 46 V C 2.645 178.665 176.094 -0.123 0.000 1.051 46 V CA 2.270 64.478 62.300 -0.153 0.000 1.018 46 V CB -1.733 30.005 31.823 -0.142 0.000 0.641 46 V HN 0.730 nan 8.190 nan 0.000 0.445 47 G N -0.435 108.323 108.800 -0.069 0.000 2.440 47 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.218 47 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.218 47 G C 1.583 176.539 174.900 0.093 0.000 1.154 47 G CA 1.248 46.346 45.100 -0.002 0.000 0.767 47 G HN 0.444 nan 8.290 nan 0.000 0.552 48 L N 0.180 121.478 121.223 0.125 0.000 2.093 48 L HA 0.135 4.475 4.340 -0.002 0.000 0.208 48 L C 2.842 179.805 176.870 0.155 0.000 1.085 48 L CA 1.570 56.529 54.840 0.198 0.000 0.755 48 L CB -0.304 41.832 42.059 0.128 0.000 0.904 48 L HN 0.254 nan 8.230 nan 0.000 0.435 49 M N -1.160 118.449 119.600 0.015 0.000 2.099 49 M HA -0.166 4.313 4.480 -0.002 0.000 0.262 49 M C 2.102 178.293 176.300 -0.182 0.000 1.067 49 M CA 1.616 56.867 55.300 -0.081 0.000 1.124 49 M CB -0.419 32.115 32.600 -0.109 0.000 1.353 49 M HN 0.238 nan 8.290 nan 0.000 0.410 50 E N -0.323 119.718 120.200 -0.265 0.000 2.049 50 E HA -0.268 4.081 4.350 -0.002 0.000 0.198 50 E C 1.740 178.304 176.600 -0.060 0.000 1.007 50 E CA 1.531 57.731 56.400 -0.334 0.000 0.809 50 E CB -0.393 29.139 29.700 -0.281 0.000 0.749 50 E HN 0.572 nan 8.360 nan 0.000 0.450 51 W N 1.671 122.882 121.300 -0.148 0.000 2.305 51 W HA -0.264 4.395 4.660 -0.002 0.000 0.308 51 W C 2.364 178.778 176.519 -0.175 0.000 1.226 51 W CA 1.981 59.292 57.345 -0.058 0.000 1.253 51 W CB -0.869 28.654 29.460 0.105 0.000 1.146 51 W HN 0.064 nan 8.180 nan 0.000 0.507 52 A N -0.622 122.027 122.820 -0.285 0.000 1.940 52 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 52 A C 2.192 179.561 177.584 -0.358 0.000 1.176 52 A CA 2.160 53.816 52.037 -0.636 0.000 0.631 52 A CB -1.374 17.264 19.000 -0.604 0.000 0.814 52 A HN 0.361 nan 8.150 nan 0.000 0.446 53 C N -1.865 117.159 119.300 -0.460 0.000 2.505 53 C HA 0.043 4.502 4.460 -0.002 0.000 0.279 53 C C 2.681 177.370 174.990 -0.502 0.000 1.316 53 C CA 0.593 59.065 59.018 -0.910 0.000 1.720 53 C CB -1.058 26.020 27.740 -1.103 0.000 2.050 53 C HN 0.446 nan 8.230 nan 0.000 0.493 54 V N 1.321 121.120 119.914 -0.191 0.000 2.282 54 V HA -0.277 3.842 4.120 -0.002 0.000 0.249 54 V C 2.619 178.683 176.094 -0.050 0.000 1.057 54 V CA 2.023 64.299 62.300 -0.041 0.000 1.032 54 V CB -0.631 31.225 31.823 0.055 0.000 0.645 54 V HN 0.521 nan 8.190 nan 0.000 0.447 55 R N -0.243 120.204 120.500 -0.088 0.000 2.075 55 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 55 R C 2.443 178.513 176.300 -0.383 0.000 1.126 55 R CA 1.413 57.387 56.100 -0.210 0.000 0.963 55 R CB -0.609 29.522 30.300 -0.281 0.000 0.858 55 R HN 0.538 nan 8.270 nan 0.000 0.435 56 A N 1.920 124.464 122.820 -0.461 0.000 1.933 56 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 56 A C 2.240 179.857 177.584 0.055 0.000 1.175 56 A CA 1.774 53.643 52.037 -0.279 0.000 0.628 56 A CB -0.531 18.374 19.000 -0.159 0.000 0.814 56 A HN 0.414 nan 8.150 nan 0.000 0.444 57 M N -1.728 117.921 119.600 0.083 0.000 2.419 57 M HA 0.237 4.716 4.480 -0.002 0.000 0.264 57 M C 2.097 178.546 176.300 0.248 0.000 1.082 57 M CA 1.176 56.628 55.300 0.253 0.000 1.119 57 M CB -0.614 32.155 32.600 0.283 0.000 1.398 57 M HN 0.203 nan 8.290 nan 0.000 0.453 58 A N 2.324 125.205 122.820 0.101 0.000 1.896 58 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 58 A C -0.306 177.304 177.584 0.044 0.000 1.206 58 A CA 2.030 54.100 52.037 0.055 0.000 0.647 58 A CB -2.229 16.772 19.000 0.001 0.000 0.828 58 A HN 0.547 nan 8.150 nan 0.000 0.455 59 P HA 0.053 nan 4.420 nan 0.000 0.249 59 P C -0.054 177.061 177.300 -0.308 0.000 1.241 59 P CA 0.611 63.612 63.100 -0.165 0.000 0.781 59 P CB -0.301 31.245 31.700 -0.257 0.000 1.088 60 Y N -0.957 119.349 120.300 0.009 0.000 2.458 60 Y HA 0.246 4.796 4.550 -0.000 0.000 0.256 60 Y C 1.212 177.121 175.900 0.015 0.000 1.159 60 Y CA -0.303 57.807 58.100 0.016 0.000 1.261 60 Y CB 0.205 38.683 38.460 0.030 0.000 1.119 60 Y HN -0.159 nan 8.280 nan 0.000 0.524 61 L N 1.443 122.736 121.223 0.115 0.000 2.312 61 L HA 0.240 4.579 4.340 -0.002 0.000 0.281 61 L C 0.088 176.980 176.870 0.038 0.000 1.070 61 L CA -0.741 54.145 54.840 0.076 0.000 0.805 61 L CB 0.908 43.004 42.059 0.061 0.000 1.174 61 L HN 0.069 nan 8.230 nan 0.000 0.434 62 E N 3.857 124.078 120.200 0.035 0.000 2.366 62 E HA 0.203 4.552 4.350 -0.002 0.000 0.266 62 E C -2.214 174.396 176.600 0.017 0.000 1.051 62 E CA -1.910 54.503 56.400 0.021 0.000 0.884 62 E CB 0.131 29.844 29.700 0.023 0.000 1.006 62 E HN 0.279 nan 8.360 nan 0.000 0.417 63 P HA -0.094 nan 4.420 nan 0.000 0.261 63 P C 0.762 178.072 177.300 0.015 0.000 1.173 63 P CA 0.974 64.081 63.100 0.011 0.000 0.760 63 P CB 0.202 31.907 31.700 0.008 0.000 0.783 64 G N 1.811 110.621 108.800 0.016 0.000 2.168 64 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.263 64 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.263 64 G C 0.004 174.918 174.900 0.024 0.000 0.977 64 G CA -0.018 45.095 45.100 0.021 0.000 0.659 64 G HN 0.601 nan 8.290 nan 0.000 0.533 65 E N 0.031 120.243 120.200 0.020 0.000 2.266 65 E HA 0.564 4.913 4.350 -0.002 0.000 0.277 65 E C 0.843 177.449 176.600 0.009 0.000 1.018 65 E CA 0.127 56.538 56.400 0.018 0.000 0.840 65 E CB 1.345 31.059 29.700 0.023 0.000 1.082 65 E HN 0.363 nan 8.360 nan 0.000 0.395 66 G N 0.760 109.555 108.800 -0.009 0.000 3.262 66 G HA2 0.609 4.568 3.960 -0.002 0.000 0.229 66 G HA3 0.609 4.568 3.960 -0.002 0.000 0.229 66 G C -0.964 173.909 174.900 -0.046 0.000 1.280 66 G CA -0.392 44.690 45.100 -0.029 0.000 0.951 66 G HN 0.497 nan 8.290 nan 0.000 0.589 67 S N -1.490 114.164 115.700 -0.077 0.000 2.543 67 S HA 0.675 5.144 4.470 -0.002 0.000 0.274 67 S C -1.564 172.968 174.600 -0.113 0.000 1.149 67 S CA -0.736 57.420 58.200 -0.073 0.000 0.866 67 S CB 1.305 64.507 63.200 0.003 0.000 1.111 67 S HN 0.632 nan 8.310 nan 0.000 0.457 68 L N 1.861 123.011 121.223 -0.122 0.000 2.354 68 L HA 0.739 5.078 4.340 -0.002 0.000 0.269 68 L C 0.839 177.699 176.870 -0.017 0.000 1.005 68 L CA -0.999 53.780 54.840 -0.101 0.000 0.819 68 L CB 2.095 44.035 42.059 -0.199 0.000 1.311 68 L HN 1.027 nan 8.230 nan 0.000 0.423 69 G N -0.415 108.420 108.800 0.059 0.000 2.361 69 G HA2 0.325 4.284 3.960 -0.002 0.000 0.260 69 G HA3 0.325 4.284 3.960 -0.002 0.000 0.260 69 G C 0.715 175.649 174.900 0.057 0.000 1.261 69 G CA 0.172 45.355 45.100 0.137 0.000 0.897 69 G HN 0.765 nan 8.290 nan 0.000 0.499 70 T N -1.308 113.240 114.554 -0.011 0.000 3.023 70 T HA 0.604 4.953 4.350 -0.002 0.000 0.253 70 T C 0.641 175.353 174.700 0.020 0.000 1.038 70 T CA 0.580 62.682 62.100 0.004 0.000 0.962 70 T CB 0.451 69.309 68.868 -0.016 0.000 1.018 70 T HN 1.370 nan 8.240 nan 0.000 0.521 71 A N 0.410 123.249 122.820 0.031 0.000 2.605 71 A HA 0.752 5.071 4.320 -0.002 0.000 0.294 71 A C -2.148 175.543 177.584 0.178 0.000 1.062 71 A CA -0.856 51.224 52.037 0.072 0.000 0.682 71 A CB 1.301 20.322 19.000 0.034 0.000 1.278 71 A HN 0.398 nan 8.150 nan 0.000 0.410 72 I N 0.559 121.219 120.570 0.151 0.000 2.571 72 I HA 0.672 4.841 4.170 -0.002 0.000 0.289 72 I C -1.304 174.869 176.117 0.092 0.000 1.115 72 I CA -0.167 61.232 61.300 0.165 0.000 1.045 72 I CB 1.827 39.902 38.000 0.124 0.000 1.238 72 I HN 0.977 nan 8.210 nan 0.000 0.424 73 C N 8.802 128.156 119.300 0.089 0.000 2.660 73 C HA 0.861 5.320 4.460 -0.002 0.000 0.336 73 C C -1.082 173.944 174.990 0.060 0.000 1.058 73 C CA -0.155 58.901 59.018 0.064 0.000 1.368 73 C CB -0.374 27.401 27.740 0.058 0.000 1.884 73 C HN 0.756 nan 8.230 nan 0.000 0.454 74 V N 3.285 123.227 119.914 0.047 0.000 3.147 74 V HA 0.896 5.015 4.120 -0.002 0.000 0.306 74 V C -0.074 176.051 176.094 0.052 0.000 1.209 74 V CA -0.301 62.025 62.300 0.044 0.000 1.023 74 V CB 1.551 33.385 31.823 0.020 0.000 1.059 74 V HN 0.785 nan 8.190 nan 0.000 0.435 75 T N -0.874 113.718 114.554 0.063 0.000 2.918 75 T HA 0.595 4.944 4.350 -0.002 0.000 0.283 75 T C -0.449 174.334 174.700 0.138 0.000 1.001 75 T CA -0.234 61.920 62.100 0.090 0.000 1.041 75 T CB 1.066 69.984 68.868 0.083 0.000 1.028 75 T HN 1.156 nan 8.240 nan 0.000 0.511 76 H N 0.768 119.862 119.070 0.040 0.000 2.953 76 H HA 0.376 4.931 4.556 -0.002 0.000 0.290 76 H C 0.320 175.679 175.328 0.051 0.000 1.113 76 H CA -0.722 55.354 56.048 0.046 0.000 1.454 76 H CB 0.826 30.607 29.762 0.033 0.000 1.525 76 H HN 0.912 nan 8.280 nan 0.000 0.505 77 T N 1.064 115.739 114.554 0.202 0.000 3.040 77 T HA 0.544 4.893 4.350 -0.002 0.000 0.266 77 T C 0.394 175.131 174.700 0.062 0.000 1.005 77 T CA 0.064 62.220 62.100 0.093 0.000 0.906 77 T CB 0.702 69.622 68.868 0.087 0.000 1.082 77 T HN 0.424 nan 8.240 nan 0.000 0.531 78 A N 0.548 123.414 122.820 0.076 0.000 2.587 78 A HA 0.928 5.247 4.320 -0.002 0.000 0.293 78 A C -0.895 176.699 177.584 0.018 0.000 1.087 78 A CA -0.750 51.314 52.037 0.045 0.000 0.692 78 A CB 1.094 20.141 19.000 0.078 0.000 1.291 78 A HN 0.644 nan 8.150 nan 0.000 0.407 79 A N 0.063 122.889 122.820 0.010 0.000 2.306 79 A HA 0.840 5.159 4.320 -0.002 0.000 0.330 79 A C -0.186 177.454 177.584 0.093 0.000 1.146 79 A CA -0.393 51.660 52.037 0.026 0.000 0.827 79 A CB 0.786 19.785 19.000 -0.003 0.000 1.178 79 A HN 0.993 nan 8.150 nan 0.000 0.490 80 T N 3.970 118.613 114.554 0.149 0.000 2.906 80 T HA 0.532 4.882 4.350 -0.002 0.000 0.302 80 T C -2.822 171.943 174.700 0.109 0.000 1.002 80 T CA -0.788 61.388 62.100 0.126 0.000 0.988 80 T CB 1.470 70.433 68.868 0.159 0.000 0.972 80 T HN 0.582 nan 8.240 nan 0.000 0.447 81 P HA 0.339 nan 4.420 nan 0.000 0.274 81 P C -2.818 174.477 177.300 -0.009 0.000 1.246 81 P CA -1.748 61.375 63.100 0.039 0.000 0.795 81 P CB -0.312 31.401 31.700 0.022 0.000 1.006 82 P HA 0.094 nan 4.420 nan 0.000 0.267 82 P C 1.059 178.300 177.300 -0.099 0.000 1.200 82 P CA 1.214 64.262 63.100 -0.085 0.000 0.772 82 P CB -0.124 31.536 31.700 -0.067 0.000 0.855 83 G N 0.762 109.471 108.800 -0.151 0.000 2.313 83 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 83 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 83 G C -0.050 174.768 174.900 -0.136 0.000 1.023 83 G CA -0.384 44.636 45.100 -0.133 0.000 0.626 83 G HN 0.455 nan 8.290 nan 0.000 0.503 84 L N 1.985 123.131 121.223 -0.128 0.000 2.436 84 L HA 0.477 4.816 4.340 -0.002 0.000 0.265 84 L C 0.601 177.363 176.870 -0.181 0.000 1.168 84 L CA -0.102 54.667 54.840 -0.118 0.000 0.815 84 L CB 0.904 42.918 42.059 -0.074 0.000 1.109 84 L HN 0.127 nan 8.230 nan 0.000 0.462 85 T N 1.848 116.309 114.554 -0.154 0.000 2.743 85 T HA 0.294 4.643 4.350 -0.002 0.000 0.293 85 T C -0.020 174.568 174.700 -0.186 0.000 0.945 85 T CA -0.441 61.544 62.100 -0.192 0.000 1.030 85 T CB 1.214 69.990 68.868 -0.153 0.000 0.912 85 T HN 0.193 nan 8.240 nan 0.000 0.483 86 V N 4.549 124.334 119.914 -0.216 0.000 2.406 86 V HA 0.282 4.401 4.120 -0.002 0.000 0.272 86 V C 0.661 176.620 176.094 -0.225 0.000 1.043 86 V CA -0.382 61.794 62.300 -0.206 0.000 0.915 86 V CB 1.238 32.949 31.823 -0.186 0.000 0.988 86 V HN 0.919 nan 8.190 nan 0.000 0.466 87 T N 5.180 119.498 114.554 -0.393 0.000 2.758 87 T HA 0.488 4.837 4.350 -0.002 0.000 0.285 87 T C -0.292 174.241 174.700 -0.279 0.000 0.981 87 T CA -0.226 61.654 62.100 -0.367 0.000 0.965 87 T CB 1.346 69.928 68.868 -0.478 0.000 0.927 87 T HN 0.342 nan 8.240 nan 0.000 0.448 88 V N 4.344 124.167 119.914 -0.152 0.000 2.398 88 V HA 0.434 4.554 4.120 -0.002 0.000 0.286 88 V C 0.297 176.314 176.094 -0.128 0.000 1.026 88 V CA -0.615 61.627 62.300 -0.096 0.000 0.868 88 V CB 1.894 33.697 31.823 -0.032 0.000 0.982 88 V HN 0.928 nan 8.190 nan 0.000 0.443 89 T N 4.714 119.224 114.554 -0.074 0.000 2.758 89 T HA 0.669 5.018 4.350 -0.002 0.000 0.285 89 T C 0.000 174.699 174.700 -0.003 0.000 0.981 89 T CA -0.265 61.802 62.100 -0.054 0.000 0.965 89 T CB 1.411 70.277 68.868 -0.002 0.000 0.927 89 T HN 0.850 nan 8.240 nan 0.000 0.448 90 A N 3.226 126.053 122.820 0.012 0.000 2.288 90 A HA 0.660 4.980 4.320 -0.002 0.000 0.320 90 A C -0.158 177.580 177.584 0.257 0.000 1.217 90 A CA -0.720 51.389 52.037 0.120 0.000 0.840 90 A CB 0.662 19.648 19.000 -0.023 0.000 1.179 90 A HN 0.829 nan 8.150 nan 0.000 0.504 91 E N 2.749 123.132 120.200 0.304 0.000 2.191 91 E HA 0.436 4.785 4.350 -0.002 0.000 0.263 91 E C -1.371 175.379 176.600 0.250 0.000 0.881 91 E CA -0.762 55.797 56.400 0.264 0.000 0.757 91 E CB 1.180 30.962 29.700 0.136 0.000 1.147 91 E HN 0.631 nan 8.360 nan 0.000 0.414 92 L N 5.317 126.602 121.223 0.103 0.000 2.477 92 L HA 0.166 4.505 4.340 -0.002 0.000 0.272 92 L C 0.762 177.479 176.870 -0.255 0.000 1.157 92 L CA 0.505 55.105 54.840 -0.401 0.000 0.889 92 L CB 0.354 42.008 42.059 -0.676 0.000 1.158 92 L HN 0.641 nan 8.230 nan 0.000 0.473 93 R N 2.175 122.510 120.500 -0.275 0.000 2.250 93 R HA 0.276 4.616 4.340 -0.002 0.000 0.194 93 R C -0.154 176.036 176.300 -0.183 0.000 0.927 93 R CA 0.746 56.748 56.100 -0.163 0.000 1.052 93 R CB 0.237 30.481 30.300 -0.093 0.000 1.055 93 R HN 0.792 nan 8.270 nan 0.000 0.537 94 S N -0.880 114.662 115.700 -0.263 0.000 2.565 94 S HA 0.476 4.945 4.470 -0.002 0.000 0.274 94 S C -0.968 173.471 174.600 -0.268 0.000 1.144 94 S CA -0.860 57.210 58.200 -0.217 0.000 0.849 94 S CB 2.118 65.229 63.200 -0.149 0.000 1.103 94 S HN -0.160 nan 8.310 nan 0.000 0.455 95 V N 0.768 120.558 119.914 -0.206 0.000 2.709 95 V HA 0.908 5.028 4.120 -0.002 0.000 0.308 95 V C 0.547 176.568 176.094 -0.122 0.000 1.062 95 V CA -0.021 62.167 62.300 -0.187 0.000 0.901 95 V CB 1.256 32.967 31.823 -0.187 0.000 1.003 95 V HN 1.244 nan 8.190 nan 0.000 0.425 96 E N 1.696 121.837 120.200 -0.099 0.000 2.736 96 E HA 0.560 4.909 4.350 -0.002 0.000 0.208 96 E C 1.204 177.774 176.600 -0.050 0.000 0.996 96 E CA 0.837 57.196 56.400 -0.068 0.000 1.104 96 E CB 0.517 30.181 29.700 -0.060 0.000 1.111 96 E HN 1.888 nan 8.360 nan 0.000 0.455 97 G N 0.200 108.970 108.800 -0.050 0.000 3.879 97 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.318 97 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.318 97 G C 1.812 176.693 174.900 -0.032 0.000 1.344 97 G CA 2.032 47.112 45.100 -0.034 0.000 1.024 97 G HN 1.592 nan 8.290 nan 0.000 0.681 98 R N 0.648 121.132 120.500 -0.026 0.000 2.236 98 R HA 0.649 4.988 4.340 -0.002 0.000 0.208 98 R C 1.728 178.010 176.300 -0.030 0.000 1.036 98 R CA 2.666 58.754 56.100 -0.020 0.000 1.001 98 R CB -0.874 29.420 30.300 -0.010 0.000 0.896 98 R HN 2.051 nan 8.270 nan 0.000 0.464 99 R N 0.463 120.933 120.500 -0.050 0.000 2.409 99 R HA 0.718 5.057 4.340 -0.002 0.000 0.313 99 R C -1.152 175.083 176.300 -0.109 0.000 0.953 99 R CA -0.651 55.411 56.100 -0.063 0.000 0.849 99 R CB 0.446 30.712 30.300 -0.056 0.000 1.171 99 R HN 0.236 nan 8.270 nan 0.000 0.458 100 L N 0.796 121.945 121.223 -0.124 0.000 2.331 100 L HA 0.785 5.124 4.340 -0.002 0.000 0.275 100 L C 0.584 177.269 176.870 -0.308 0.000 1.022 100 L CA -0.789 53.888 54.840 -0.272 0.000 0.812 100 L CB 2.450 44.325 42.059 -0.306 0.000 1.257 100 L HN 0.642 nan 8.230 nan 0.000 0.435 101 S N 1.223 116.648 115.700 -0.458 0.000 2.647 101 S HA 0.659 5.128 4.470 -0.002 0.000 0.300 101 S C -1.780 172.583 174.600 -0.394 0.000 1.129 101 S CA -0.516 57.506 58.200 -0.297 0.000 1.029 101 S CB 0.403 63.509 63.200 -0.157 0.000 1.007 101 S HN 0.392 nan 8.310 nan 0.000 0.484 102 W N 3.361 124.648 121.300 -0.023 0.000 2.520 102 W HA 0.572 5.233 4.660 0.001 0.000 0.323 102 W C 0.538 177.077 176.519 0.033 0.000 1.062 102 W CA -0.933 56.422 57.345 0.017 0.000 1.215 102 W CB 0.781 30.277 29.460 0.060 0.000 1.340 102 W HN 0.447 nan 8.180 nan 0.000 0.516 103 R N 2.671 123.313 120.500 0.237 0.000 2.234 103 R HA 0.451 4.790 4.340 -0.002 0.000 0.324 103 R C -0.688 175.726 176.300 0.191 0.000 1.054 103 R CA -0.385 55.819 56.100 0.173 0.000 0.912 103 R CB 0.511 30.874 30.300 0.105 0.000 1.030 103 R HN 0.514 nan 8.270 nan 0.000 0.455 104 V N 1.200 121.207 119.914 0.154 0.000 2.581 104 V HA 0.758 4.877 4.120 -0.002 0.000 0.303 104 V C -0.383 175.753 176.094 0.071 0.000 1.041 104 V CA -0.705 61.657 62.300 0.103 0.000 0.907 104 V CB 1.703 33.574 31.823 0.080 0.000 0.994 104 V HN 0.849 nan 8.190 nan 0.000 0.442 105 S N 2.430 118.162 115.700 0.053 0.000 2.588 105 S HA 0.991 5.460 4.470 -0.002 0.000 0.275 105 S C -0.538 174.082 174.600 0.034 0.000 1.130 105 S CA -0.272 57.960 58.200 0.053 0.000 0.855 105 S CB 1.911 65.152 63.200 0.068 0.000 1.116 105 S HN 2.318 nan 8.310 nan 0.000 0.472 106 A N 1.809 124.656 122.820 0.045 0.000 2.486 106 A HA 0.843 5.162 4.320 -0.002 0.000 0.300 106 A C -0.678 176.950 177.584 0.073 0.000 1.048 106 A CA -0.787 51.257 52.037 0.012 0.000 0.696 106 A CB 1.133 20.146 19.000 0.022 0.000 1.278 106 A HN 1.249 nan 8.150 nan 0.000 0.405 107 H N 0.001 119.092 119.070 0.035 0.000 2.908 107 H HA 0.675 5.230 4.556 -0.002 0.000 0.350 107 H C -1.438 173.904 175.328 0.024 0.000 1.217 107 H CA -0.213 55.857 56.048 0.036 0.000 1.168 107 H CB 2.116 31.889 29.762 0.019 0.000 1.891 107 H HN 0.525 nan 8.280 nan 0.000 0.566 108 D N -1.267 119.241 120.400 0.179 0.000 2.571 108 D HA 0.192 4.831 4.640 -0.002 0.000 0.239 108 D C 1.349 177.747 176.300 0.163 0.000 1.267 108 D CA 0.127 54.171 54.000 0.074 0.000 0.823 108 D CB 0.072 40.900 40.800 0.047 0.000 1.056 108 D HN 1.027 nan 8.370 nan 0.000 0.494 109 G N -0.603 108.483 108.800 0.476 0.000 2.253 109 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.251 109 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.251 109 G C 0.884 175.829 174.900 0.076 0.000 0.998 109 G CA 0.504 45.745 45.100 0.235 0.000 0.621 109 G HN 0.398 nan 8.290 nan 0.000 0.524 110 V N -0.262 119.701 119.914 0.081 0.000 2.948 110 V HA 0.318 4.437 4.120 -0.002 0.000 0.234 110 V C 0.597 176.710 176.094 0.030 0.000 1.205 110 V CA 1.328 63.648 62.300 0.033 0.000 1.234 110 V CB 0.367 32.208 31.823 0.030 0.000 1.020 110 V HN 0.347 nan 8.190 nan 0.000 0.491 111 D N 0.134 120.574 120.400 0.067 0.000 2.527 111 D HA 0.328 4.967 4.640 -0.002 0.000 0.233 111 D C -0.679 175.694 176.300 0.122 0.000 1.063 111 D CA -0.542 53.499 54.000 0.068 0.000 0.880 111 D CB 1.887 42.729 40.800 0.070 0.000 1.457 111 D HN 0.018 nan 8.370 nan 0.000 0.475 112 E N 1.248 121.508 120.200 0.100 0.000 2.480 112 E HA 0.038 4.387 4.350 -0.002 0.000 0.258 112 E C 0.885 177.569 176.600 0.139 0.000 0.984 112 E CA 0.231 56.711 56.400 0.134 0.000 0.930 112 E CB 0.806 30.557 29.700 0.085 0.000 0.936 112 E HN 0.477 nan 8.360 nan 0.000 0.466 113 I N 0.202 120.872 120.570 0.167 0.000 4.187 113 I HA 0.423 4.592 4.170 -0.002 0.000 0.326 113 I C 0.774 177.022 176.117 0.219 0.000 1.302 113 I CA -0.127 61.298 61.300 0.208 0.000 1.196 113 I CB 0.950 39.105 38.000 0.259 0.000 1.095 113 I HN 0.365 nan 8.210 nan 0.000 0.411 114 G N 0.230 109.114 108.800 0.141 0.000 2.442 114 G HA2 0.463 4.422 3.960 -0.002 0.000 0.296 114 G HA3 0.463 4.422 3.960 -0.002 0.000 0.296 114 G C -1.804 173.138 174.900 0.070 0.000 1.564 114 G CA -0.271 44.890 45.100 0.102 0.000 0.828 114 G HN 0.032 nan 8.290 nan 0.000 0.571 115 S N -1.063 114.675 115.700 0.063 0.000 2.546 115 S HA 0.978 5.447 4.470 -0.002 0.000 0.274 115 S C 0.367 175.001 174.600 0.057 0.000 1.121 115 S CA 0.774 59.010 58.200 0.060 0.000 0.887 115 S CB 1.661 64.898 63.200 0.062 0.000 1.094 115 S HN 2.424 nan 8.310 nan 0.000 0.474 116 G N 1.322 110.161 108.800 0.065 0.000 2.491 116 G HA2 0.352 4.311 3.960 -0.002 0.000 0.183 116 G HA3 0.352 4.311 3.960 -0.002 0.000 0.183 116 G C -1.034 173.922 174.900 0.094 0.000 1.221 116 G CA 0.152 45.295 45.100 0.071 0.000 0.996 116 G HN 1.286 nan 8.290 nan 0.000 0.474 117 T N -2.364 112.254 114.554 0.107 0.000 2.886 117 T HA 0.725 5.074 4.350 -0.002 0.000 0.292 117 T C -1.030 173.789 174.700 0.200 0.000 1.012 117 T CA -0.475 61.710 62.100 0.142 0.000 0.982 117 T CB 2.090 71.013 68.868 0.093 0.000 1.018 117 T HN 0.955 nan 8.240 nan 0.000 0.451 118 H N 1.389 120.546 119.070 0.144 0.000 2.572 118 H HA 0.516 5.071 4.556 -0.001 0.000 0.359 118 H C -1.131 174.340 175.328 0.240 0.000 1.134 118 H CA -0.682 55.456 56.048 0.149 0.000 1.187 118 H CB 1.794 31.623 29.762 0.111 0.000 1.597 118 H HN 0.777 nan 8.280 nan 0.000 0.524 119 E N 3.990 123.960 120.200 -0.384 0.000 2.266 119 E HA 0.440 4.789 4.350 -0.002 0.000 0.268 119 E C -0.733 175.615 176.600 -0.419 0.000 0.879 119 E CA -0.968 55.270 56.400 -0.270 0.000 0.762 119 E CB 2.922 32.557 29.700 -0.108 0.000 1.199 119 E HN 0.549 nan 8.360 nan 0.000 0.422 120 R N 0.572 120.976 120.500 -0.160 0.000 2.808 120 R HA 0.794 5.133 4.340 -0.002 0.000 0.272 120 R C -1.341 174.945 176.300 -0.022 0.000 0.995 120 R CA -1.144 54.912 56.100 -0.075 0.000 0.917 120 R CB 2.036 32.358 30.300 0.037 0.000 1.217 120 R HN 0.480 nan 8.270 nan 0.000 0.471 121 A N 1.390 124.196 122.820 -0.024 0.000 2.335 121 A HA 0.470 4.789 4.320 -0.002 0.000 0.304 121 A C -0.403 177.164 177.584 -0.028 0.000 1.118 121 A CA -0.711 51.311 52.037 -0.024 0.000 0.757 121 A CB 1.352 20.335 19.000 -0.028 0.000 1.188 121 A HN 0.386 nan 8.150 nan 0.000 0.460 122 V N 4.188 124.096 119.914 -0.010 0.000 2.599 122 V HA 0.170 4.289 4.120 -0.002 0.000 0.300 122 V C 0.527 176.609 176.094 -0.020 0.000 1.034 122 V CA 0.777 63.073 62.300 -0.007 0.000 1.115 122 V CB -0.127 31.703 31.823 0.011 0.000 0.934 122 V HN 0.740 nan 8.190 nan 0.000 0.485 123 I N 0.698 121.246 120.570 -0.037 0.000 2.846 123 I HA 0.789 4.958 4.170 -0.002 0.000 0.307 123 I C 0.109 176.230 176.117 0.007 0.000 1.053 123 I CA -0.990 60.291 61.300 -0.031 0.000 1.050 123 I CB 1.931 39.852 38.000 -0.133 0.000 1.239 123 I HN 0.645 nan 8.210 nan 0.000 0.439 124 H N 4.009 123.108 119.070 0.047 0.000 2.705 124 H HA 0.530 5.085 4.556 -0.002 0.000 0.291 124 H C 0.465 175.855 175.328 0.103 0.000 1.085 124 H CA -0.491 55.594 56.048 0.062 0.000 1.357 124 H CB 0.986 nan 29.762 nan 0.000 1.419 124 H HN 0.799 nan 8.280 nan 0.000 0.462 125 L N 1.562 122.834 121.223 0.082 0.000 2.046 125 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 125 L C 2.300 179.257 176.870 0.145 0.000 1.077 125 L CA 1.456 56.366 54.840 0.117 0.000 0.747 125 L CB -0.174 41.926 42.059 0.068 0.000 0.896 125 L HN 0.664 nan 8.230 nan 0.000 0.432 126 E N -0.092 120.163 120.200 0.091 0.000 2.051 126 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 126 E C 1.985 178.625 176.600 0.067 0.000 0.991 126 E CA 1.083 57.523 56.400 0.067 0.000 0.799 126 E CB -0.130 29.596 29.700 0.043 0.000 0.748 126 E HN 0.049 nan 8.360 nan 0.000 0.449 127 K N -0.410 120.036 120.400 0.076 0.000 2.426 127 K HA 0.074 4.393 4.320 -0.002 0.000 0.193 127 K C 1.386 178.035 176.600 0.081 0.000 1.028 127 K CA 0.070 56.392 56.287 0.057 0.000 1.047 127 K CB -0.311 32.216 32.500 0.046 0.000 0.821 127 K HN 0.116 nan 8.250 nan 0.000 0.513 128 F N 0.642 120.596 119.950 0.007 0.000 2.163 128 F HA -0.007 4.519 4.527 -0.002 0.000 0.297 128 F C 1.420 177.223 175.800 0.005 0.000 1.094 128 F CA 1.265 59.269 58.000 0.007 0.000 1.290 128 F CB -0.067 38.938 39.000 0.009 0.000 1.017 128 F HN 0.074 nan 8.300 nan 0.000 0.483 129 N N 0.691 119.412 118.700 0.035 0.000 2.512 129 N HA -0.046 4.693 4.740 -0.002 0.000 0.183 129 N C 1.829 177.274 175.510 -0.108 0.000 1.073 129 N CA 0.909 53.928 53.050 -0.052 0.000 0.911 129 N CB -0.214 38.319 38.487 0.078 0.000 0.964 129 N HN 0.445 nan 8.380 nan 0.000 0.447 130 A N 1.360 124.126 122.820 -0.090 0.000 1.854 130 A HA -0.073 4.246 4.320 -0.002 0.000 0.214 130 A C 2.194 179.700 177.584 -0.131 0.000 1.192 130 A CA 1.151 53.139 52.037 -0.081 0.000 0.611 130 A CB -0.248 18.726 19.000 -0.044 0.000 0.832 130 A HN 0.125 nan 8.150 nan 0.000 0.442 131 K N -0.440 119.848 120.400 -0.187 0.000 2.097 131 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 131 K C 1.860 178.302 176.600 -0.263 0.000 1.049 131 K CA 1.257 57.421 56.287 -0.205 0.000 0.933 131 K CB -0.356 32.028 32.500 -0.195 0.000 0.717 131 K HN 0.342 nan 8.250 nan 0.000 0.442 132 V N 0.960 120.623 119.914 -0.417 0.000 2.515 132 V HA -0.212 3.908 4.120 -0.002 0.000 0.250 132 V C 2.190 178.182 176.094 -0.169 0.000 1.058 132 V CA 1.727 63.830 62.300 -0.328 0.000 1.064 132 V CB -0.256 31.314 31.823 -0.421 0.000 0.675 132 V HN 0.224 nan 8.190 nan 0.000 0.461 133 R N 0.765 121.179 120.500 -0.144 0.000 2.115 133 R HA -0.169 4.170 4.340 -0.002 0.000 0.230 133 R C 2.377 178.636 176.300 -0.068 0.000 1.111 133 R CA 1.960 58.010 56.100 -0.083 0.000 0.976 133 R CB -0.461 29.800 30.300 -0.064 0.000 0.870 133 R HN 0.845 nan 8.270 nan 0.000 0.445 134 Q N 0.859 120.612 119.800 -0.079 0.000 2.482 134 Q HA -0.100 4.239 4.340 -0.002 0.000 0.209 134 Q C 0.441 176.409 176.000 -0.053 0.000 0.961 134 Q CA 1.154 56.921 55.803 -0.059 0.000 0.945 134 Q CB 0.148 28.852 28.738 -0.057 0.000 1.012 134 Q HN 0.412 nan 8.270 nan 0.000 0.515 135 K N -0.349 120.014 120.400 -0.062 0.000 2.506 135 K HA 0.239 4.558 4.320 -0.002 0.000 0.204 135 K C -0.703 175.875 176.600 -0.037 0.000 1.045 135 K CA -0.352 55.908 56.287 -0.045 0.000 1.074 135 K CB 0.850 33.323 32.500 -0.046 0.000 0.842 135 K HN -0.142 nan 8.250 nan 0.000 0.514 136 T N 4.253 118.784 114.554 -0.038 0.000 2.749 136 T HA 0.266 4.615 4.350 -0.002 0.000 0.295 136 T C -1.739 172.950 174.700 -0.020 0.000 0.936 136 T CA -1.064 61.020 62.100 -0.027 0.000 1.060 136 T CB 1.135 69.986 68.868 -0.029 0.000 0.904 136 T HN 0.266 nan 8.240 nan 0.000 0.500 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726