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 3kx7_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 0.000 176.093 176.300 -0.345 0.000 1.140 5 M CA 0.000 54.888 55.300 -0.686 0.000 0.988 5 M CB 0.000 32.051 32.600 -0.915 0.000 1.302 6 R N 2.812 123.153 120.500 -0.264 0.000 2.387 6 R HA 0.765 5.005 4.340 -0.167 0.000 0.314 6 R C -0.745 175.445 176.300 -0.183 0.000 0.958 6 R CA -0.532 55.465 56.100 -0.170 0.000 0.846 6 R CB 1.156 31.400 30.300 -0.093 0.000 1.147 6 R HN 0.571 nan 8.270 nan 0.000 0.447 7 V N 2.389 122.196 119.914 -0.179 0.000 2.625 7 V HA 0.291 4.310 4.120 -0.167 0.000 0.305 7 V C 1.891 177.915 176.094 -0.118 0.000 1.055 7 V CA 2.412 64.607 62.300 -0.174 0.000 1.209 7 V CB 0.635 32.375 31.823 -0.139 0.000 0.877 7 V HN 1.587 nan 8.190 nan 0.000 0.489 8 G N 3.211 111.945 108.800 -0.111 0.000 2.254 8 G HA2 -0.213 3.647 3.960 -0.167 0.000 0.225 8 G HA3 -0.213 3.647 3.960 -0.167 0.000 0.225 8 G C 0.299 175.189 174.900 -0.016 0.000 1.003 8 G CA 0.202 45.272 45.100 -0.051 0.000 0.622 8 G HN 0.810 nan 8.290 nan 0.000 0.507 9 E N 1.172 121.356 120.200 -0.028 0.000 2.384 9 E HA 0.429 4.678 4.350 -0.167 0.000 0.266 9 E C 0.203 176.876 176.600 0.120 0.000 1.012 9 E CA -0.123 56.299 56.400 0.037 0.000 0.901 9 E CB 0.306 30.018 29.700 0.020 0.000 0.967 9 E HN 0.456 nan 8.360 nan 0.000 0.435 10 R N 3.041 123.639 120.500 0.163 0.000 2.637 10 R HA 0.431 4.671 4.340 -0.167 0.000 0.291 10 R C -1.112 175.363 176.300 0.292 0.000 0.963 10 R CA -0.705 55.526 56.100 0.218 0.000 0.901 10 R CB 1.321 31.696 30.300 0.125 0.000 1.160 10 R HN 0.413 nan 8.270 nan 0.000 0.457 11 F N 1.260 121.302 119.950 0.152 0.000 2.551 11 F HA 0.484 4.884 4.527 -0.213 0.000 0.316 11 F C -0.620 175.209 175.800 0.047 0.000 1.089 11 F CA -0.426 57.627 58.000 0.089 0.000 0.915 11 F CB 2.046 41.090 39.000 0.073 0.000 1.186 11 F HN 0.531 nan 8.300 nan 0.000 0.456 12 T N 1.738 115.734 114.554 -0.930 0.000 2.856 12 T HA 0.512 4.761 4.350 -0.167 0.000 0.283 12 T C -1.572 172.521 174.700 -1.012 0.000 1.008 12 T CA -0.519 61.159 62.100 -0.703 0.000 0.997 12 T CB 1.372 70.021 68.868 -0.366 0.000 0.992 12 T HN 0.859 nan 8.240 nan 0.000 0.454 13 H N 1.026 119.732 119.070 -0.607 0.000 2.840 13 H HA 0.492 4.955 4.556 -0.155 0.000 0.340 13 H C -1.511 173.660 175.328 -0.263 0.000 1.004 13 H CA -0.602 55.180 56.048 -0.444 0.000 1.288 13 H CB 1.291 30.876 29.762 -0.294 0.000 1.607 13 H HN 0.646 nan 8.280 nan 0.000 0.522 14 D N 4.396 124.452 120.400 -0.573 0.000 2.185 14 D HA 0.282 4.822 4.640 -0.167 0.000 0.247 14 D C -1.047 175.008 176.300 -0.409 0.000 1.027 14 D CA -0.236 53.533 54.000 -0.386 0.000 0.861 14 D CB 2.133 42.785 40.800 -0.246 0.000 1.202 14 D HN 0.366 nan 8.370 nan 0.000 0.453 15 F N 1.527 121.222 119.950 -0.425 0.000 2.689 15 F HA 0.202 4.580 4.527 -0.248 0.000 0.332 15 F C -1.349 174.290 175.800 -0.269 0.000 1.209 15 F CA -0.728 57.065 58.000 -0.344 0.000 1.028 15 F CB 1.087 39.901 39.000 -0.310 0.000 1.291 15 F HN 0.033 nan 8.300 nan 0.000 0.500 16 V N 6.556 126.046 119.914 -0.706 0.000 2.470 16 V HA 0.151 4.171 4.120 -0.167 0.000 0.276 16 V C 0.033 175.532 176.094 -0.992 0.000 1.040 16 V CA -0.458 61.460 62.300 -0.637 0.000 1.008 16 V CB 0.968 32.535 31.823 -0.427 0.000 0.990 16 V HN 0.528 nan 8.190 nan 0.000 0.477 17 V N 9.715 129.210 119.914 -0.698 0.000 2.446 17 V HA 0.164 4.183 4.120 -0.167 0.000 0.276 17 V C -1.515 174.297 176.094 -0.470 0.000 1.030 17 V CA -0.893 61.030 62.300 -0.628 0.000 1.033 17 V CB 0.646 32.160 31.823 -0.515 0.000 0.993 17 V HN 0.777 nan 8.190 nan 0.000 0.477 18 P HA 0.355 nan 4.420 nan 0.000 0.281 18 P C -2.416 174.673 177.300 -0.352 0.000 1.264 18 P CA -2.186 60.676 63.100 -0.397 0.000 0.824 18 P CB 1.073 32.475 31.700 -0.495 0.000 1.092 19 P HA -0.147 nan 4.420 nan 0.000 0.219 19 P C 0.866 178.009 177.300 -0.262 0.000 1.146 19 P CA 1.713 64.747 63.100 -0.111 0.000 0.808 19 P CB -0.684 31.013 31.700 -0.004 0.000 0.779 20 H N -3.019 115.789 119.070 -0.437 0.000 2.538 20 H HA 0.285 4.740 4.556 -0.169 0.000 0.286 20 H C 0.784 175.781 175.328 -0.551 0.000 1.035 20 H CA -0.038 55.465 56.048 -0.908 0.000 1.169 20 H CB -0.231 29.189 29.762 -0.571 0.000 1.417 20 H HN -0.142 nan 8.280 nan 0.000 0.567 21 K N 1.382 121.473 120.400 -0.514 0.000 2.498 21 K HA 0.104 4.324 4.320 -0.167 0.000 0.207 21 K C 0.262 176.975 176.600 0.188 0.000 1.033 21 K CA 0.197 56.205 56.287 -0.465 0.000 1.138 21 K CB 0.544 32.852 32.500 -0.320 0.000 0.860 21 K HN 0.567 nan 8.250 nan 0.000 0.490 22 T N -3.063 111.655 114.554 0.273 0.000 2.847 22 T HA 0.194 4.444 4.350 -0.167 0.000 0.279 22 T C 1.796 176.720 174.700 0.374 0.000 0.984 22 T CA -0.716 61.605 62.100 0.368 0.000 0.988 22 T CB 1.261 70.324 68.868 0.324 0.000 1.040 22 T HN -0.186 nan 8.240 nan 0.000 0.528 23 V N 2.009 122.032 119.914 0.180 0.000 2.250 23 V HA -0.317 3.703 4.120 -0.167 0.000 0.253 23 V C 2.998 178.997 176.094 -0.158 0.000 1.065 23 V CA 2.707 64.947 62.300 -0.100 0.000 1.039 23 V CB -1.303 30.432 31.823 -0.146 0.000 0.647 23 V HN 1.013 nan 8.190 nan 0.000 0.446 24 R N -0.351 120.148 120.500 -0.002 0.000 2.193 24 R HA -0.162 4.077 4.340 -0.167 0.000 0.229 24 R C 1.984 178.253 176.300 -0.051 0.000 1.110 24 R CA 1.948 58.037 56.100 -0.017 0.000 0.988 24 R CB -0.706 29.573 30.300 -0.036 0.000 0.871 24 R HN 0.631 nan 8.270 nan 0.000 0.458 25 H N -0.097 119.066 119.070 0.154 0.000 2.544 25 H HA 0.041 4.499 4.556 -0.163 0.000 0.269 25 H C 1.830 177.290 175.328 0.219 0.000 0.970 25 H CA 0.637 56.810 56.048 0.208 0.000 1.219 25 H CB 0.329 30.250 29.762 0.264 0.000 1.421 25 H HN 0.163 nan 8.280 nan 0.000 0.555 26 L N 0.154 121.493 121.223 0.192 0.000 2.056 26 L HA -0.124 4.115 4.340 -0.167 0.000 0.207 26 L C 0.040 176.679 176.870 -0.385 0.000 1.078 26 L CA 1.650 56.318 54.840 -0.286 0.000 0.749 26 L CB -0.063 41.663 42.059 -0.556 0.000 0.901 26 L HN 0.043 nan 8.230 nan 0.000 0.433 27 Y N -1.024 119.248 120.300 -0.046 0.000 2.787 27 Y HA 0.329 4.780 4.550 -0.165 0.000 0.352 27 Y C -1.811 174.136 175.900 0.078 0.000 1.027 27 Y CA -2.032 56.097 58.100 0.049 0.000 1.219 27 Y CB 0.633 39.183 38.460 0.150 0.000 1.110 27 Y HN 0.066 nan 8.280 nan 0.000 0.614 28 P HA -0.129 nan 4.420 nan 0.000 0.225 28 P C 0.742 178.106 177.300 0.107 0.000 1.148 28 P CA 1.271 64.421 63.100 0.084 0.000 0.779 28 P CB 0.438 32.169 31.700 0.051 0.000 0.780 29 E N -1.172 119.121 120.200 0.155 0.000 2.478 29 E HA -0.010 4.240 4.350 -0.167 0.000 0.198 29 E C 0.561 177.222 176.600 0.101 0.000 1.046 29 E CA 0.495 56.974 56.400 0.131 0.000 0.870 29 E CB -0.361 29.447 29.700 0.180 0.000 0.818 29 E HN 0.012 nan 8.360 nan 0.000 0.527 30 S N 0.709 116.487 115.700 0.129 0.000 2.532 30 S HA 0.216 4.586 4.470 -0.167 0.000 0.318 30 S C -1.980 172.616 174.600 -0.008 0.000 1.083 30 S CA -1.942 56.276 58.200 0.029 0.000 1.131 30 S CB 0.605 63.857 63.200 0.086 0.000 0.973 30 S HN -0.140 nan 8.310 nan 0.000 0.468 31 P HA -0.062 nan 4.420 nan 0.000 0.220 31 P C 0.713 177.989 177.300 -0.040 0.000 1.148 31 P CA 0.945 64.034 63.100 -0.018 0.000 0.803 31 P CB 0.189 31.877 31.700 -0.022 0.000 0.782 32 E N -1.504 118.596 120.200 -0.166 0.000 2.268 32 E HA -0.094 4.155 4.350 -0.167 0.000 0.195 32 E C 1.142 177.639 176.600 -0.173 0.000 0.995 32 E CA 0.918 57.189 56.400 -0.215 0.000 0.836 32 E CB -0.689 28.774 29.700 -0.394 0.000 0.763 32 E HN 0.304 nan 8.360 nan 0.000 0.491 33 F N -0.652 119.243 119.950 -0.092 0.000 2.746 33 F HA 0.362 4.791 4.527 -0.163 0.000 0.297 33 F C 1.978 177.799 175.800 0.035 0.000 1.113 33 F CA -0.057 57.804 58.000 -0.231 0.000 1.367 33 F CB -0.444 38.338 39.000 -0.363 0.000 1.111 33 F HN -0.021 nan 8.300 nan 0.000 0.590 34 A N -0.119 122.826 122.820 0.207 0.000 2.032 34 A HA -0.156 4.063 4.320 -0.167 0.000 0.221 34 A C 1.682 179.369 177.584 0.171 0.000 1.165 34 A CA 1.693 53.818 52.037 0.147 0.000 0.645 34 A CB -0.371 18.682 19.000 0.088 0.000 0.807 34 A HN 0.282 nan 8.150 nan 0.000 0.453 35 E N -1.470 118.875 120.200 0.240 0.000 2.651 35 E HA 0.224 4.473 4.350 -0.167 0.000 0.208 35 E C -0.923 175.840 176.600 0.272 0.000 0.997 35 E CA -0.493 56.030 56.400 0.206 0.000 1.020 35 E CB 0.043 29.822 29.700 0.131 0.000 1.052 35 E HN 0.469 nan 8.360 nan 0.000 0.465 36 F N 2.226 122.247 119.950 0.119 0.000 2.444 36 F HA 0.197 4.623 4.527 -0.168 0.000 0.331 36 F C -1.519 174.332 175.800 0.084 0.000 1.167 36 F CA -2.030 56.041 58.000 0.118 0.000 1.262 36 F CB -0.170 38.927 39.000 0.162 0.000 1.196 36 F HN -0.127 nan 8.300 nan 0.000 0.583 37 P HA -0.054 nan 4.420 nan 0.000 0.266 37 P C -0.641 176.761 177.300 0.171 0.000 1.193 37 P CA 0.202 63.373 63.100 0.117 0.000 0.770 37 P CB 0.358 32.093 31.700 0.058 0.000 0.836 38 E N 1.888 122.170 120.200 0.136 0.000 1.972 38 E HA 0.153 4.402 4.350 -0.167 0.000 0.292 38 E C -0.092 176.594 176.600 0.144 0.000 1.193 38 E CA 0.033 56.523 56.400 0.151 0.000 1.228 38 E CB -0.235 29.541 29.700 0.125 0.000 1.167 38 E HN 0.217 nan 8.360 nan 0.000 0.479 39 V N -1.248 118.772 119.914 0.175 0.000 2.962 39 V HA 0.449 4.469 4.120 -0.167 0.000 0.313 39 V C -0.030 176.236 176.094 0.287 0.000 1.099 39 V CA -1.376 61.038 62.300 0.190 0.000 0.971 39 V CB 1.566 33.472 31.823 0.138 0.000 1.028 39 V HN 0.163 nan 8.190 nan 0.000 0.430 40 F N 3.391 123.423 119.950 0.135 0.000 2.593 40 F HA 0.482 4.909 4.527 -0.166 0.000 0.393 40 F C 0.943 176.910 175.800 0.279 0.000 1.037 40 F CA 0.265 58.384 58.000 0.199 0.000 1.195 40 F CB -0.225 38.892 39.000 0.196 0.000 1.034 40 F HN 1.019 nan 8.300 nan 0.000 0.552 41 A N 5.170 128.057 122.820 0.112 0.000 2.407 41 A HA 0.257 4.476 4.320 -0.167 0.000 0.248 41 A C 1.337 178.811 177.584 -0.183 0.000 1.082 41 A CA 0.232 52.256 52.037 -0.023 0.000 0.785 41 A CB 0.073 19.031 19.000 -0.070 0.000 1.020 41 A HN 0.898 nan 8.150 nan 0.000 0.489 42 T N 2.356 116.893 114.554 -0.028 0.000 2.720 42 T HA -0.127 4.122 4.350 -0.167 0.000 0.268 42 T C 2.057 176.617 174.700 -0.232 0.000 1.037 42 T CA 2.052 64.116 62.100 -0.060 0.000 1.144 42 T CB -0.448 68.487 68.868 0.111 0.000 0.864 42 T HN 0.924 nan 8.240 nan 0.000 0.444 43 G N 0.515 109.158 108.800 -0.262 0.000 2.422 43 G HA2 -0.145 3.715 3.960 -0.167 0.000 0.218 43 G HA3 -0.145 3.715 3.960 -0.167 0.000 0.218 43 G C 1.205 175.893 174.900 -0.354 0.000 1.146 43 G CA 0.375 45.289 45.100 -0.311 0.000 0.769 43 G HN 0.417 nan 8.290 nan 0.000 0.547 44 F N 0.100 119.857 119.950 -0.322 0.000 2.186 44 F HA 0.161 4.590 4.527 -0.164 0.000 0.299 44 F C 2.684 178.192 175.800 -0.487 0.000 1.090 44 F CA 0.990 58.771 58.000 -0.364 0.000 1.307 44 F CB -0.459 38.337 39.000 -0.340 0.000 1.019 44 F HN 0.091 nan 8.300 nan 0.000 0.489 45 M N -0.350 118.869 119.600 -0.634 0.000 2.086 45 M HA -0.198 4.182 4.480 -0.167 0.000 0.261 45 M C 2.100 178.304 176.300 -0.159 0.000 1.067 45 M CA 1.625 56.686 55.300 -0.397 0.000 1.116 45 M CB -0.300 31.994 32.600 -0.511 0.000 1.348 45 M HN -0.014 nan 8.290 nan 0.000 0.407 46 V N 0.547 120.341 119.914 -0.201 0.000 2.282 46 V HA -0.256 3.764 4.120 -0.167 0.000 0.249 46 V C 2.593 178.598 176.094 -0.148 0.000 1.057 46 V CA 2.222 64.418 62.300 -0.174 0.000 1.032 46 V CB -1.789 29.933 31.823 -0.168 0.000 0.645 46 V HN 0.758 nan 8.190 nan 0.000 0.447 47 G N -0.511 108.235 108.800 -0.091 0.000 2.422 47 G HA2 -0.261 3.599 3.960 -0.167 0.000 0.218 47 G HA3 -0.261 3.599 3.960 -0.167 0.000 0.218 47 G C 1.575 176.507 174.900 0.052 0.000 1.146 47 G CA 1.127 46.207 45.100 -0.033 0.000 0.769 47 G HN 0.440 nan 8.290 nan 0.000 0.547 48 L N 0.347 121.640 121.223 0.116 0.000 2.046 48 L HA 0.085 4.325 4.340 -0.167 0.000 0.208 48 L C 2.897 179.838 176.870 0.118 0.000 1.077 48 L CA 1.627 56.597 54.840 0.216 0.000 0.747 48 L CB -0.350 41.865 42.059 0.260 0.000 0.896 48 L HN 0.247 nan 8.230 nan 0.000 0.432 49 M N -1.069 118.541 119.600 0.017 0.000 2.086 49 M HA -0.227 4.152 4.480 -0.167 0.000 0.261 49 M C 2.145 178.357 176.300 -0.146 0.000 1.067 49 M CA 1.844 57.103 55.300 -0.067 0.000 1.116 49 M CB -0.508 32.022 32.600 -0.116 0.000 1.348 49 M HN 0.273 nan 8.290 nan 0.000 0.407 50 E N -0.531 119.548 120.200 -0.202 0.000 2.058 50 E HA -0.258 3.991 4.350 -0.167 0.000 0.194 50 E C 1.749 178.335 176.600 -0.023 0.000 0.997 50 E CA 1.440 57.751 56.400 -0.149 0.000 0.801 50 E CB -0.311 29.314 29.700 -0.126 0.000 0.746 50 E HN 0.584 nan 8.360 nan 0.000 0.450 51 W N 1.596 122.761 121.300 -0.224 0.000 2.321 51 W HA -0.203 4.508 4.660 0.086 0.000 0.306 51 W C 2.319 178.608 176.519 -0.384 0.000 1.217 51 W CA 1.824 59.000 57.345 -0.281 0.000 1.257 51 W CB -0.840 28.445 29.460 -0.292 0.000 1.145 51 W HN 0.040 nan 8.180 nan 0.000 0.509 52 A N -0.198 122.447 122.820 -0.292 0.000 1.865 52 A HA -0.270 3.950 4.320 -0.167 0.000 0.217 52 A C 2.221 179.623 177.584 -0.304 0.000 1.191 52 A CA 2.369 54.260 52.037 -0.242 0.000 0.623 52 A CB -1.500 17.471 19.000 -0.049 0.000 0.826 52 A HN 0.346 nan 8.150 nan 0.000 0.444 53 C N -1.316 117.719 119.300 -0.442 0.000 2.429 53 C HA -0.057 4.303 4.460 -0.167 0.000 0.277 53 C C 2.737 177.437 174.990 -0.484 0.000 1.262 53 C CA 0.951 59.451 59.018 -0.863 0.000 1.733 53 C CB -1.359 25.808 27.740 -0.955 0.000 2.010 53 C HN 0.458 nan 8.230 nan 0.000 0.483 54 V N 0.958 120.732 119.914 -0.232 0.000 2.287 54 V HA -0.251 3.769 4.120 -0.167 0.000 0.248 54 V C 2.620 178.632 176.094 -0.137 0.000 1.053 54 V CA 1.969 64.206 62.300 -0.105 0.000 1.027 54 V CB -0.661 31.155 31.823 -0.012 0.000 0.646 54 V HN 0.513 nan 8.190 nan 0.000 0.447 55 R N 0.016 120.384 120.500 -0.221 0.000 2.073 55 R HA -0.142 4.097 4.340 -0.167 0.000 0.234 55 R C 2.455 178.445 176.300 -0.517 0.000 1.134 55 R CA 1.540 57.435 56.100 -0.341 0.000 0.952 55 R CB -0.669 29.364 30.300 -0.445 0.000 0.850 55 R HN 0.539 nan 8.270 nan 0.000 0.433 56 A N 1.872 124.268 122.820 -0.706 0.000 1.933 56 A HA -0.179 4.040 4.320 -0.167 0.000 0.218 56 A C 2.189 179.794 177.584 0.036 0.000 1.175 56 A CA 1.812 53.572 52.037 -0.461 0.000 0.628 56 A CB -0.508 18.315 19.000 -0.295 0.000 0.814 56 A HN 0.444 nan 8.150 nan 0.000 0.444 57 M N -2.227 117.422 119.600 0.083 0.000 2.541 57 M HA 0.388 4.768 4.480 -0.167 0.000 0.252 57 M C 1.910 178.333 176.300 0.206 0.000 1.125 57 M CA 0.978 56.437 55.300 0.264 0.000 1.091 57 M CB -0.310 32.444 32.600 0.256 0.000 1.420 57 M HN 0.193 nan 8.290 nan 0.000 0.486 58 A N 2.328 125.183 122.820 0.057 0.000 1.917 58 A HA -0.059 4.160 4.320 -0.167 0.000 0.219 58 A C -0.290 177.278 177.584 -0.027 0.000 1.182 58 A CA 1.482 53.524 52.037 0.007 0.000 0.633 58 A CB -1.997 16.983 19.000 -0.033 0.000 0.819 58 A HN 0.486 nan 8.150 nan 0.000 0.448 59 P HA -0.061 nan 4.420 nan 0.000 0.234 59 P C -0.028 177.023 177.300 -0.414 0.000 1.167 59 P CA 0.855 63.774 63.100 -0.302 0.000 0.763 59 P CB -0.151 31.263 31.700 -0.477 0.000 0.835 60 Y N -1.558 118.742 120.300 -0.000 0.000 2.555 60 Y HA 0.274 4.720 4.550 -0.172 0.000 0.259 60 Y C 0.863 176.766 175.900 0.004 0.000 1.179 60 Y CA -0.408 57.695 58.100 0.006 0.000 1.230 60 Y CB -0.044 38.425 38.460 0.015 0.000 1.146 60 Y HN -0.162 nan 8.280 nan 0.000 0.526 61 L N 1.068 122.344 121.223 0.089 0.000 2.307 61 L HA 0.315 4.555 4.340 -0.167 0.000 0.282 61 L C 0.138 177.024 176.870 0.026 0.000 1.051 61 L CA -0.931 53.943 54.840 0.057 0.000 0.804 61 L CB 1.041 43.123 42.059 0.038 0.000 1.197 61 L HN 0.036 nan 8.230 nan 0.000 0.431 62 E N 2.981 123.197 120.200 0.027 0.000 2.398 62 E HA 0.167 4.417 4.350 -0.167 0.000 0.263 62 E C -2.206 174.400 176.600 0.010 0.000 1.046 62 E CA -1.818 54.591 56.400 0.016 0.000 0.908 62 E CB 0.149 29.859 29.700 0.018 0.000 0.963 62 E HN 0.258 nan 8.360 nan 0.000 0.431 63 P HA -0.007 nan 4.420 nan 0.000 0.262 63 P C 0.670 177.976 177.300 0.009 0.000 1.182 63 P CA 1.061 64.164 63.100 0.004 0.000 0.761 63 P CB 0.350 32.052 31.700 0.003 0.000 0.795 64 G N 1.406 110.212 108.800 0.009 0.000 2.176 64 G HA2 -0.228 3.631 3.960 -0.167 0.000 0.253 64 G HA3 -0.228 3.631 3.960 -0.167 0.000 0.253 64 G C 0.025 174.934 174.900 0.015 0.000 0.979 64 G CA -0.234 44.874 45.100 0.014 0.000 0.641 64 G HN 0.555 nan 8.290 nan 0.000 0.530 65 E N -0.306 119.900 120.200 0.010 0.000 2.227 65 E HA 0.631 4.881 4.350 -0.167 0.000 0.268 65 E C 0.710 177.308 176.600 -0.004 0.000 0.990 65 E CA -0.096 56.308 56.400 0.006 0.000 0.856 65 E CB 1.677 31.384 29.700 0.010 0.000 1.159 65 E HN 0.414 nan 8.360 nan 0.000 0.401 66 G N 0.165 108.952 108.800 -0.022 0.000 3.058 66 G HA2 0.583 4.442 3.960 -0.167 0.000 0.282 66 G HA3 0.583 4.442 3.960 -0.167 0.000 0.282 66 G C -1.115 173.752 174.900 -0.056 0.000 1.248 66 G CA -0.364 44.713 45.100 -0.039 0.000 0.822 66 G HN 0.524 nan 8.290 nan 0.000 0.579 67 S N -1.548 114.104 115.700 -0.081 0.000 2.607 67 S HA 0.801 5.170 4.470 -0.167 0.000 0.273 67 S C -1.446 173.073 174.600 -0.136 0.000 1.148 67 S CA -0.746 57.399 58.200 -0.091 0.000 0.833 67 S CB 1.698 64.879 63.200 -0.032 0.000 1.130 67 S HN 0.681 nan 8.310 nan 0.000 0.470 68 L N 1.026 122.164 121.223 -0.142 0.000 2.401 68 L HA 0.723 4.963 4.340 -0.167 0.000 0.266 68 L C 0.659 177.499 176.870 -0.050 0.000 0.991 68 L CA -0.977 53.788 54.840 -0.125 0.000 0.818 68 L CB 2.186 44.113 42.059 -0.220 0.000 1.321 68 L HN 1.037 nan 8.230 nan 0.000 0.413 69 G N -0.390 108.426 108.800 0.027 0.000 2.406 69 G HA2 0.374 4.234 3.960 -0.167 0.000 0.251 69 G HA3 0.374 4.234 3.960 -0.167 0.000 0.251 69 G C 0.659 175.592 174.900 0.055 0.000 1.271 69 G CA 0.349 45.518 45.100 0.114 0.000 0.859 69 G HN 0.761 nan 8.290 nan 0.000 0.540 70 T N -1.805 112.761 114.554 0.020 0.000 2.975 70 T HA 0.614 4.863 4.350 -0.167 0.000 0.261 70 T C 0.544 175.271 174.700 0.045 0.000 0.984 70 T CA 0.666 62.780 62.100 0.022 0.000 0.911 70 T CB 0.477 69.342 68.868 -0.004 0.000 1.127 70 T HN 1.494 nan 8.240 nan 0.000 0.514 71 A N 0.498 123.366 122.820 0.080 0.000 2.594 71 A HA 0.761 4.980 4.320 -0.167 0.000 0.296 71 A C -2.152 175.557 177.584 0.209 0.000 1.061 71 A CA -0.801 51.298 52.037 0.104 0.000 0.689 71 A CB 1.398 20.438 19.000 0.065 0.000 1.280 71 A HN 0.418 nan 8.150 nan 0.000 0.406 72 I N 0.778 121.436 120.570 0.147 0.000 2.571 72 I HA 0.683 4.753 4.170 -0.167 0.000 0.289 72 I C -1.238 174.926 176.117 0.078 0.000 1.115 72 I CA -0.305 61.076 61.300 0.135 0.000 1.045 72 I CB 1.804 39.833 38.000 0.047 0.000 1.238 72 I HN 0.957 nan 8.210 nan 0.000 0.424 73 C N 8.922 128.270 119.300 0.079 0.000 2.789 73 C HA 0.849 5.209 4.460 -0.167 0.000 0.324 73 C C -1.018 174.004 174.990 0.054 0.000 1.042 73 C CA -0.173 58.880 59.018 0.059 0.000 1.396 73 C CB -0.498 27.278 27.740 0.060 0.000 1.870 73 C HN 0.735 nan 8.230 nan 0.000 0.470 74 V N 3.329 123.267 119.914 0.039 0.000 3.078 74 V HA 0.920 4.939 4.120 -0.167 0.000 0.311 74 V C -0.050 176.070 176.094 0.044 0.000 1.138 74 V CA -0.298 62.023 62.300 0.034 0.000 1.007 74 V CB 1.613 33.438 31.823 0.002 0.000 1.045 74 V HN 0.766 nan 8.190 nan 0.000 0.432 75 T N -1.046 113.541 114.554 0.055 0.000 2.944 75 T HA 0.636 4.886 4.350 -0.167 0.000 0.284 75 T C -0.568 174.208 174.700 0.125 0.000 1.010 75 T CA -0.311 61.839 62.100 0.083 0.000 1.025 75 T CB 1.287 70.201 68.868 0.078 0.000 1.079 75 T HN 1.146 nan 8.240 nan 0.000 0.516 76 H N 0.474 119.565 119.070 0.034 0.000 3.036 76 H HA 0.371 4.828 4.556 -0.165 0.000 0.295 76 H C 0.504 175.856 175.328 0.040 0.000 1.124 76 H CA -0.626 55.444 56.048 0.038 0.000 1.507 76 H CB 0.955 30.734 29.762 0.027 0.000 1.591 76 H HN 0.916 nan 8.280 nan 0.000 0.510 77 T N 0.986 115.665 114.554 0.209 0.000 3.023 77 T HA 0.533 4.782 4.350 -0.167 0.000 0.253 77 T C 0.505 175.237 174.700 0.053 0.000 1.038 77 T CA 0.195 62.352 62.100 0.094 0.000 0.962 77 T CB 0.706 69.624 68.868 0.084 0.000 1.018 77 T HN 0.413 nan 8.240 nan 0.000 0.521 78 A N 0.453 123.316 122.820 0.072 0.000 2.606 78 A HA 0.890 5.109 4.320 -0.167 0.000 0.293 78 A C -0.934 176.666 177.584 0.026 0.000 1.082 78 A CA -0.721 51.334 52.037 0.029 0.000 0.685 78 A CB 1.141 20.154 19.000 0.022 0.000 1.284 78 A HN 0.683 nan 8.150 nan 0.000 0.408 79 A N 0.381 123.204 122.820 0.005 0.000 2.312 79 A HA 0.804 5.024 4.320 -0.167 0.000 0.326 79 A C -0.154 177.473 177.584 0.072 0.000 1.172 79 A CA -0.365 51.684 52.037 0.021 0.000 0.821 79 A CB 0.651 19.649 19.000 -0.004 0.000 1.166 79 A HN 0.930 nan 8.150 nan 0.000 0.493 80 T N 4.827 119.464 114.554 0.138 0.000 2.864 80 T HA 0.550 4.800 4.350 -0.167 0.000 0.299 80 T C -2.779 171.974 174.700 0.089 0.000 1.011 80 T CA -0.866 61.296 62.100 0.103 0.000 0.975 80 T CB 1.420 70.368 68.868 0.133 0.000 0.962 80 T HN 0.572 nan 8.240 nan 0.000 0.448 81 P HA 0.356 nan 4.420 nan 0.000 0.276 81 P C -2.824 174.460 177.300 -0.027 0.000 1.244 81 P CA -1.947 61.167 63.100 0.023 0.000 0.801 81 P CB -0.326 31.379 31.700 0.009 0.000 1.006 82 P HA 0.083 nan 4.420 nan 0.000 0.265 82 P C 1.036 178.271 177.300 -0.108 0.000 1.187 82 P CA 1.410 64.453 63.100 -0.095 0.000 0.766 82 P CB -0.161 31.497 31.700 -0.070 0.000 0.820 83 G N 1.300 110.003 108.800 -0.162 0.000 2.339 83 G HA2 -0.180 3.680 3.960 -0.167 0.000 0.209 83 G HA3 -0.180 3.680 3.960 -0.167 0.000 0.209 83 G C -0.034 174.774 174.900 -0.152 0.000 1.015 83 G CA -0.479 44.535 45.100 -0.143 0.000 0.635 83 G HN 0.452 nan 8.290 nan 0.000 0.499 84 L N 1.895 123.028 121.223 -0.149 0.000 2.453 84 L HA 0.482 4.722 4.340 -0.167 0.000 0.261 84 L C 0.514 177.269 176.870 -0.191 0.000 1.179 84 L CA -0.000 54.757 54.840 -0.139 0.000 0.813 84 L CB 0.958 42.954 42.059 -0.105 0.000 1.110 84 L HN 0.142 nan 8.230 nan 0.000 0.466 85 T N 1.766 116.229 114.554 -0.151 0.000 2.733 85 T HA 0.286 4.536 4.350 -0.167 0.000 0.294 85 T C -0.071 174.558 174.700 -0.119 0.000 0.956 85 T CA -0.433 61.567 62.100 -0.165 0.000 0.987 85 T CB 1.093 69.884 68.868 -0.130 0.000 0.920 85 T HN 0.187 nan 8.240 nan 0.000 0.470 86 V N 4.848 124.677 119.914 -0.142 0.000 2.408 86 V HA 0.242 4.262 4.120 -0.167 0.000 0.267 86 V C 0.703 176.775 176.094 -0.037 0.000 1.047 86 V CA -0.370 61.893 62.300 -0.062 0.000 0.937 86 V CB 0.880 32.656 31.823 -0.077 0.000 0.999 86 V HN 0.902 nan 8.190 nan 0.000 0.472 87 T N 5.316 119.867 114.554 -0.004 0.000 2.743 87 T HA 0.424 4.674 4.350 -0.167 0.000 0.292 87 T C -0.135 174.571 174.700 0.010 0.000 0.972 87 T CA -0.237 61.839 62.100 -0.039 0.000 0.967 87 T CB 1.226 70.064 68.868 -0.050 0.000 0.926 87 T HN 0.344 nan 8.240 nan 0.000 0.459 88 V N 4.632 124.547 119.914 0.000 0.000 2.407 88 V HA 0.354 4.373 4.120 -0.167 0.000 0.278 88 V C 0.538 176.630 176.094 -0.003 0.000 1.037 88 V CA -0.555 61.767 62.300 0.038 0.000 0.900 88 V CB 1.468 33.343 31.823 0.087 0.000 0.983 88 V HN 0.901 nan 8.190 nan 0.000 0.459 89 T N 4.837 119.404 114.554 0.021 0.000 2.749 89 T HA 0.659 4.909 4.350 -0.167 0.000 0.287 89 T C 0.037 174.795 174.700 0.097 0.000 0.970 89 T CA -0.248 61.867 62.100 0.026 0.000 0.980 89 T CB 1.344 70.228 68.868 0.026 0.000 0.924 89 T HN 0.862 nan 8.240 nan 0.000 0.456 90 A N 3.272 126.184 122.820 0.153 0.000 2.287 90 A HA 0.647 4.867 4.320 -0.167 0.000 0.317 90 A C -0.212 177.655 177.584 0.473 0.000 1.220 90 A CA -0.732 51.463 52.037 0.262 0.000 0.835 90 A CB 0.770 19.796 19.000 0.044 0.000 1.180 90 A HN 0.803 nan 8.150 nan 0.000 0.500 91 E N 2.966 123.457 120.200 0.484 0.000 2.165 91 E HA 0.414 4.663 4.350 -0.167 0.000 0.266 91 E C -1.423 175.289 176.600 0.188 0.000 0.889 91 E CA -0.757 55.835 56.400 0.320 0.000 0.756 91 E CB 1.184 30.981 29.700 0.161 0.000 1.131 91 E HN 0.634 nan 8.360 nan 0.000 0.411 92 L N 5.396 126.511 121.223 -0.180 0.000 2.410 92 L HA 0.142 4.382 4.340 -0.167 0.000 0.273 92 L C 1.023 177.672 176.870 -0.368 0.000 1.144 92 L CA 0.491 54.892 54.840 -0.733 0.000 0.863 92 L CB 0.390 41.881 42.059 -0.947 0.000 1.140 92 L HN 0.628 nan 8.230 nan 0.000 0.463 93 R N 1.987 122.279 120.500 -0.347 0.000 2.167 93 R HA 0.265 4.505 4.340 -0.167 0.000 0.201 93 R C -0.081 176.105 176.300 -0.190 0.000 1.024 93 R CA 0.841 56.829 56.100 -0.187 0.000 1.053 93 R CB 0.238 30.477 30.300 -0.102 0.000 0.987 93 R HN 0.814 nan 8.270 nan 0.000 0.493 94 S N -1.189 114.361 115.700 -0.249 0.000 2.567 94 S HA 0.428 4.798 4.470 -0.167 0.000 0.270 94 S C -0.922 173.540 174.600 -0.231 0.000 1.152 94 S CA -0.893 57.189 58.200 -0.197 0.000 0.835 94 S CB 2.431 65.554 63.200 -0.128 0.000 1.115 94 S HN -0.156 nan 8.310 nan 0.000 0.459 95 V N 0.852 120.660 119.914 -0.177 0.000 2.443 95 V HA 0.728 4.748 4.120 -0.167 0.000 0.272 95 V C 0.307 176.341 176.094 -0.101 0.000 1.002 95 V CA 0.118 62.324 62.300 -0.156 0.000 0.840 95 V CB 0.608 32.328 31.823 -0.172 0.000 1.042 95 V HN 1.160 nan 8.190 nan 0.000 0.446 96 E N 2.409 122.561 120.200 -0.081 0.000 2.341 96 E HA 0.592 4.842 4.350 -0.167 0.000 0.279 96 E C 1.238 177.812 176.600 -0.043 0.000 1.395 96 E CA 0.662 57.028 56.400 -0.056 0.000 1.648 96 E CB 0.494 30.166 29.700 -0.048 0.000 1.524 96 E HN 1.618 nan 8.360 nan 0.000 0.462 97 G N 0.103 108.878 108.800 -0.043 0.000 3.127 97 G HA2 -0.261 3.599 3.960 -0.167 0.000 0.280 97 G HA3 -0.261 3.599 3.960 -0.167 0.000 0.280 97 G C 1.632 176.517 174.900 -0.026 0.000 1.491 97 G CA 1.421 46.504 45.100 -0.029 0.000 1.029 97 G HN 1.594 nan 8.290 nan 0.000 0.582 98 R N 0.723 121.211 120.500 -0.020 0.000 2.276 98 R HA 0.720 4.960 4.340 -0.167 0.000 0.196 98 R C 1.589 177.875 176.300 -0.022 0.000 0.961 98 R CA 2.416 58.506 56.100 -0.016 0.000 1.024 98 R CB -0.796 29.498 30.300 -0.009 0.000 0.940 98 R HN 1.979 nan 8.270 nan 0.000 0.480 99 R N 0.520 121.000 120.500 -0.033 0.000 2.387 99 R HA 0.755 4.994 4.340 -0.167 0.000 0.314 99 R C -1.012 175.250 176.300 -0.064 0.000 0.958 99 R CA -0.590 55.486 56.100 -0.040 0.000 0.846 99 R CB 0.381 30.659 30.300 -0.037 0.000 1.147 99 R HN 0.256 nan 8.270 nan 0.000 0.447 100 L N 0.957 122.145 121.223 -0.057 0.000 2.346 100 L HA 0.711 4.950 4.340 -0.167 0.000 0.276 100 L C 0.380 177.186 176.870 -0.107 0.000 1.006 100 L CA -0.646 54.125 54.840 -0.116 0.000 0.817 100 L CB 2.494 44.529 42.059 -0.039 0.000 1.272 100 L HN 0.682 nan 8.230 nan 0.000 0.421 101 S N 1.695 117.259 115.700 -0.227 0.000 2.502 101 S HA 0.740 5.110 4.470 -0.167 0.000 0.304 101 S C -1.790 172.671 174.600 -0.230 0.000 1.097 101 S CA -0.422 57.705 58.200 -0.121 0.000 1.045 101 S CB 0.561 63.712 63.200 -0.081 0.000 1.019 101 S HN 0.408 nan 8.310 nan 0.000 0.481 102 W N 3.070 124.360 121.300 -0.017 0.000 2.736 102 W HA 0.553 5.124 4.660 -0.148 0.000 0.335 102 W C 0.144 176.693 176.519 0.050 0.000 1.059 102 W CA -0.932 56.429 57.345 0.026 0.000 1.226 102 W CB 1.130 30.629 29.460 0.065 0.000 1.416 102 W HN 0.611 nan 8.180 nan 0.000 0.505 103 R N 2.672 123.333 120.500 0.268 0.000 2.234 103 R HA 0.511 4.750 4.340 -0.167 0.000 0.324 103 R C -0.801 175.641 176.300 0.238 0.000 1.054 103 R CA -0.330 55.891 56.100 0.203 0.000 0.912 103 R CB 0.466 30.842 30.300 0.127 0.000 1.030 103 R HN 0.453 nan 8.270 nan 0.000 0.455 104 V N 1.640 121.666 119.914 0.187 0.000 2.581 104 V HA 0.777 4.796 4.120 -0.167 0.000 0.303 104 V C -0.520 175.635 176.094 0.100 0.000 1.041 104 V CA -0.692 61.693 62.300 0.142 0.000 0.907 104 V CB 1.620 33.507 31.823 0.107 0.000 0.994 104 V HN 0.903 nan 8.190 nan 0.000 0.442 105 S N 2.070 117.823 115.700 0.088 0.000 2.556 105 S HA 0.988 5.357 4.470 -0.167 0.000 0.271 105 S C -0.558 174.091 174.600 0.081 0.000 1.135 105 S CA -0.270 57.978 58.200 0.080 0.000 0.858 105 S CB 1.830 65.079 63.200 0.082 0.000 1.114 105 S HN 2.244 nan 8.310 nan 0.000 0.468 106 A N 1.433 124.310 122.820 0.096 0.000 2.486 106 A HA 0.837 5.057 4.320 -0.167 0.000 0.300 106 A C -1.311 176.370 177.584 0.163 0.000 1.048 106 A CA -0.522 51.584 52.037 0.116 0.000 0.696 106 A CB 1.492 20.557 19.000 0.109 0.000 1.278 106 A HN 1.016 nan 8.150 nan 0.000 0.405 107 H N 1.224 120.316 119.070 0.037 0.000 2.894 107 H HA 0.384 4.837 4.556 -0.172 0.000 0.367 107 H C -1.342 173.993 175.328 0.012 0.000 1.144 107 H CA -0.104 55.962 56.048 0.029 0.000 1.180 107 H CB 2.384 32.153 29.762 0.011 0.000 1.758 107 H HN 0.760 nan 8.280 nan 0.000 0.541 108 D N 1.814 122.134 120.400 -0.133 0.000 2.462 108 D HA 0.190 4.729 4.640 -0.167 0.000 0.221 108 D C 1.382 177.678 176.300 -0.007 0.000 1.173 108 D CA 0.401 54.374 54.000 -0.045 0.000 0.831 108 D CB 0.300 41.060 40.800 -0.065 0.000 1.001 108 D HN 0.925 nan 8.370 nan 0.000 0.499 109 G N -0.621 108.281 108.800 0.170 0.000 2.253 109 G HA2 -0.349 3.511 3.960 -0.167 0.000 0.251 109 G HA3 -0.349 3.511 3.960 -0.167 0.000 0.251 109 G C 0.923 175.899 174.900 0.127 0.000 0.998 109 G CA 0.420 45.640 45.100 0.201 0.000 0.621 109 G HN 0.361 nan 8.290 nan 0.000 0.524 110 V N -0.046 119.829 119.914 -0.066 0.000 2.911 110 V HA 0.314 4.334 4.120 -0.167 0.000 0.237 110 V C 0.615 176.612 176.094 -0.162 0.000 1.156 110 V CA 1.513 63.775 62.300 -0.064 0.000 1.180 110 V CB 0.347 32.136 31.823 -0.055 0.000 0.932 110 V HN 0.365 nan 8.190 nan 0.000 0.483 111 D N -0.007 120.170 120.400 -0.371 0.000 2.601 111 D HA 0.337 4.877 4.640 -0.167 0.000 0.230 111 D C -0.763 175.167 176.300 -0.618 0.000 1.106 111 D CA -0.528 53.268 54.000 -0.340 0.000 0.873 111 D CB 1.744 42.461 40.800 -0.139 0.000 1.515 111 D HN 0.063 nan 8.370 nan 0.000 0.468 112 E N 1.158 121.201 120.200 -0.263 0.000 2.415 112 E HA 0.072 4.322 4.350 -0.167 0.000 0.263 112 E C 1.027 177.619 176.600 -0.014 0.000 0.995 112 E CA 0.145 56.525 56.400 -0.034 0.000 0.915 112 E CB 1.069 30.834 29.700 0.109 0.000 0.951 112 E HN 0.489 nan 8.360 nan 0.000 0.449 113 I N -0.693 119.904 120.570 0.045 0.000 4.181 113 I HA 0.404 4.474 4.170 -0.167 0.000 0.331 113 I C 0.762 176.986 176.117 0.179 0.000 1.312 113 I CA -0.111 61.270 61.300 0.136 0.000 1.146 113 I CB 0.839 38.955 38.000 0.193 0.000 1.074 113 I HN 0.383 nan 8.210 nan 0.000 0.402 114 G N 0.776 109.641 108.800 0.108 0.000 2.361 114 G HA2 0.460 4.320 3.960 -0.167 0.000 0.299 114 G HA3 0.460 4.320 3.960 -0.167 0.000 0.299 114 G C -1.256 173.681 174.900 0.061 0.000 1.544 114 G CA 0.039 45.186 45.100 0.079 0.000 0.860 114 G HN 0.514 nan 8.290 nan 0.000 0.610 115 S N -1.017 114.717 115.700 0.056 0.000 2.611 115 S HA 1.036 5.405 4.470 -0.167 0.000 0.268 115 S C 0.118 174.753 174.600 0.058 0.000 1.156 115 S CA 0.413 58.649 58.200 0.060 0.000 0.817 115 S CB 1.622 64.864 63.200 0.070 0.000 1.122 115 S HN 2.806 nan 8.310 nan 0.000 0.466 116 G N 0.408 109.250 108.800 0.070 0.000 2.513 116 G HA2 0.505 4.365 3.960 -0.167 0.000 0.182 116 G HA3 0.505 4.365 3.960 -0.167 0.000 0.182 116 G C -0.737 174.224 174.900 0.102 0.000 1.190 116 G CA 0.249 45.394 45.100 0.074 0.000 0.987 116 G HN 1.935 nan 8.290 nan 0.000 0.479 117 T N -2.469 112.153 114.554 0.113 0.000 2.907 117 T HA 0.760 5.009 4.350 -0.167 0.000 0.292 117 T C -1.024 173.807 174.700 0.218 0.000 1.043 117 T CA -0.449 61.743 62.100 0.153 0.000 1.003 117 T CB 2.197 71.131 68.868 0.110 0.000 1.084 117 T HN 1.052 nan 8.240 nan 0.000 0.483 118 H N 0.945 120.094 119.070 0.132 0.000 2.877 118 H HA 0.464 4.920 4.556 -0.168 0.000 0.347 118 H C -1.487 173.951 175.328 0.183 0.000 1.042 118 H CA -0.572 55.550 56.048 0.122 0.000 1.276 118 H CB 1.809 31.623 29.762 0.087 0.000 1.681 118 H HN 0.635 nan 8.280 nan 0.000 0.521 119 E N 3.558 123.646 120.200 -0.187 0.000 2.191 119 E HA 0.432 4.682 4.350 -0.167 0.000 0.274 119 E C -0.558 175.832 176.600 -0.352 0.000 0.948 119 E CA -0.618 55.674 56.400 -0.179 0.000 0.802 119 E CB 1.772 31.439 29.700 -0.055 0.000 1.137 119 E HN 0.483 nan 8.360 nan 0.000 0.397 120 R N 0.969 121.354 120.500 -0.191 0.000 2.854 120 R HA 0.873 5.112 4.340 -0.167 0.000 0.271 120 R C -1.224 175.044 176.300 -0.053 0.000 0.994 120 R CA -1.310 54.710 56.100 -0.133 0.000 0.945 120 R CB 2.162 32.416 30.300 -0.076 0.000 1.194 120 R HN 0.483 nan 8.270 nan 0.000 0.476 121 A N 1.641 124.430 122.820 -0.051 0.000 2.343 121 A HA 0.466 4.686 4.320 -0.167 0.000 0.308 121 A C -0.392 177.163 177.584 -0.049 0.000 1.092 121 A CA -0.674 51.339 52.037 -0.042 0.000 0.751 121 A CB 1.352 20.328 19.000 -0.040 0.000 1.203 121 A HN 0.398 nan 8.150 nan 0.000 0.452 122 V N 3.592 123.490 119.914 -0.028 0.000 2.655 122 V HA 0.266 4.286 4.120 -0.167 0.000 0.300 122 V C 0.347 176.416 176.094 -0.042 0.000 1.044 122 V CA 0.704 62.989 62.300 -0.026 0.000 1.095 122 V CB 0.180 32.002 31.823 -0.002 0.000 0.952 122 V HN 0.751 nan 8.190 nan 0.000 0.485 123 I N 0.194 120.727 120.570 -0.062 0.000 2.934 123 I HA 0.781 4.851 4.170 -0.167 0.000 0.306 123 I C 0.078 176.184 176.117 -0.017 0.000 1.110 123 I CA -0.973 60.290 61.300 -0.062 0.000 1.019 123 I CB 1.858 39.740 38.000 -0.197 0.000 1.227 123 I HN 0.640 nan 8.210 nan 0.000 0.434 124 H N 3.799 122.887 119.070 0.029 0.000 2.705 124 H HA 0.552 5.008 4.556 -0.167 0.000 0.291 124 H C 0.529 175.907 175.328 0.084 0.000 1.085 124 H CA -0.551 55.526 56.048 0.048 0.000 1.357 124 H CB 0.942 nan 29.762 nan 0.000 1.419 124 H HN 0.818 nan 8.280 nan 0.000 0.462 125 L N 1.607 122.867 121.223 0.061 0.000 2.042 125 L HA -0.185 4.055 4.340 -0.167 0.000 0.210 125 L C 2.058 179.005 176.870 0.128 0.000 1.076 125 L CA 1.756 56.650 54.840 0.089 0.000 0.749 125 L CB -0.146 41.941 42.059 0.047 0.000 0.893 125 L HN 0.712 nan 8.230 nan 0.000 0.432 126 E N -0.434 119.817 120.200 0.085 0.000 2.170 126 E HA -0.154 4.095 4.350 -0.167 0.000 0.191 126 E C 1.953 178.594 176.600 0.067 0.000 0.981 126 E CA 0.573 57.013 56.400 0.066 0.000 0.830 126 E CB -0.069 29.656 29.700 0.041 0.000 0.775 126 E HN 0.270 nan 8.360 nan 0.000 0.470 127 K N 0.154 120.602 120.400 0.081 0.000 2.026 127 K HA -0.143 4.077 4.320 -0.167 0.000 0.208 127 K C 1.851 178.505 176.600 0.091 0.000 1.048 127 K CA 1.144 57.474 56.287 0.073 0.000 0.929 127 K CB -0.284 32.263 32.500 0.079 0.000 0.713 127 K HN 0.117 nan 8.250 nan 0.000 0.439 128 F N 1.997 121.949 119.950 0.003 0.000 2.102 128 F HA -0.186 4.242 4.527 -0.165 0.000 0.298 128 F C 1.721 177.522 175.800 0.001 0.000 1.105 128 F CA 1.610 59.612 58.000 0.003 0.000 1.239 128 F CB -0.317 38.685 39.000 0.004 0.000 0.991 128 F HN 0.147 nan 8.300 nan 0.000 0.474 129 N N 0.811 119.567 118.700 0.093 0.000 2.205 129 N HA -0.187 4.452 4.740 -0.167 0.000 0.186 129 N C 1.938 177.397 175.510 -0.085 0.000 1.015 129 N CA 1.379 54.427 53.050 -0.003 0.000 0.862 129 N CB -0.778 37.747 38.487 0.064 0.000 0.986 129 N HN 0.452 nan 8.380 nan 0.000 0.429 130 A N 0.894 123.674 122.820 -0.066 0.000 1.873 130 A HA -0.076 4.143 4.320 -0.167 0.000 0.215 130 A C 2.101 179.615 177.584 -0.116 0.000 1.186 130 A CA 1.162 53.158 52.037 -0.068 0.000 0.616 130 A CB -0.339 18.639 19.000 -0.035 0.000 0.823 130 A HN 0.177 nan 8.150 nan 0.000 0.442 131 K N -0.365 119.933 120.400 -0.170 0.000 2.486 131 K HA 0.092 4.311 4.320 -0.167 0.000 0.194 131 K C 1.432 177.855 176.600 -0.295 0.000 1.033 131 K CA 0.763 56.931 56.287 -0.199 0.000 1.004 131 K CB 0.033 32.432 32.500 -0.169 0.000 0.798 131 K HN 0.295 nan 8.250 nan 0.000 0.495 132 V N 0.104 119.782 119.914 -0.394 0.000 2.992 132 V HA -0.012 4.008 4.120 -0.167 0.000 0.250 132 V C 1.608 177.599 176.094 -0.171 0.000 1.090 132 V CA 0.757 62.853 62.300 -0.341 0.000 1.101 132 V CB -0.167 31.376 31.823 -0.466 0.000 0.743 132 V HN 0.225 nan 8.190 nan 0.000 0.468 133 R N 0.492 120.911 120.500 -0.135 0.000 2.241 133 R HA -0.168 4.071 4.340 -0.167 0.000 0.224 133 R C 2.225 178.485 176.300 -0.066 0.000 1.101 133 R CA 1.759 57.812 56.100 -0.078 0.000 0.995 133 R CB -0.149 30.117 30.300 -0.057 0.000 0.870 133 R HN 0.845 nan 8.270 nan 0.000 0.463 134 Q N 1.172 120.925 119.800 -0.079 0.000 2.204 134 Q HA -0.086 4.153 4.340 -0.167 0.000 0.198 134 Q C 1.506 177.475 176.000 -0.051 0.000 0.946 134 Q CA 0.973 56.740 55.803 -0.059 0.000 0.859 134 Q CB -0.071 28.633 28.738 -0.058 0.000 0.946 134 Q HN 0.248 nan 8.270 nan 0.000 0.474 135 K N 0.850 121.213 120.400 -0.063 0.000 2.487 135 K HA 0.124 4.343 4.320 -0.167 0.000 0.192 135 K C -0.332 176.246 176.600 -0.037 0.000 1.027 135 K CA 0.253 56.512 56.287 -0.046 0.000 1.054 135 K CB 0.111 32.582 32.500 -0.048 0.000 0.824 135 K HN -0.100 nan 8.250 nan 0.000 0.510 136 T N 4.798 119.327 114.554 -0.041 0.000 2.817 136 T HA 0.136 4.386 4.350 -0.167 0.000 0.295 136 T C -1.787 172.901 174.700 -0.021 0.000 0.958 136 T CA -1.144 60.939 62.100 -0.029 0.000 1.157 136 T CB 0.852 69.702 68.868 -0.030 0.000 0.898 136 T HN 0.340 nan 8.240 nan 0.000 0.536 137 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 31.695 31.700 -0.008 0.000 0.726