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 3kvu_1_D DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EFPEVFASGF 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 0.000 176.113 176.300 -0.312 0.000 1.140 5 M CA 0.000 54.943 55.300 -0.595 0.000 0.988 5 M CB 0.000 32.233 32.600 -0.612 0.000 1.302 6 R N 0.392 120.750 120.500 -0.236 0.000 2.670 6 R HA 0.785 5.125 4.340 -0.001 0.000 0.289 6 R C -1.048 175.149 176.300 -0.172 0.000 0.965 6 R CA -0.854 55.147 56.100 -0.165 0.000 0.899 6 R CB 0.599 30.841 30.300 -0.096 0.000 1.173 6 R HN 0.354 nan 8.270 nan 0.000 0.456 7 V N 2.753 122.569 119.914 -0.163 0.000 2.681 7 V HA 0.196 4.316 4.120 -0.001 0.000 0.306 7 V C 1.590 177.627 176.094 -0.096 0.000 1.077 7 V CA 2.154 64.364 62.300 -0.150 0.000 1.224 7 V CB 0.343 32.092 31.823 -0.122 0.000 0.879 7 V HN 1.072 nan 8.190 nan 0.000 0.494 8 G N 3.353 112.105 108.800 -0.081 0.000 2.232 8 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.226 8 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.226 8 G C 0.147 175.051 174.900 0.007 0.000 0.996 8 G CA 0.131 45.215 45.100 -0.027 0.000 0.626 8 G HN 0.976 nan 8.290 nan 0.000 0.509 9 E N 1.106 121.303 120.200 -0.005 0.000 2.360 9 E HA 0.623 4.972 4.350 -0.001 0.000 0.269 9 E C 0.213 176.908 176.600 0.159 0.000 1.022 9 E CA -0.417 56.023 56.400 0.068 0.000 0.887 9 E CB 0.756 30.487 29.700 0.052 0.000 0.990 9 E HN 0.518 nan 8.360 nan 0.000 0.426 10 R N 2.278 122.896 120.500 0.197 0.000 2.832 10 R HA 0.600 4.940 4.340 -0.001 0.000 0.271 10 R C -1.234 175.260 176.300 0.325 0.000 0.996 10 R CA -0.817 55.431 56.100 0.247 0.000 0.977 10 R CB 1.497 31.888 30.300 0.151 0.000 1.168 10 R HN 0.604 nan 8.270 nan 0.000 0.482 11 F N -0.285 119.746 119.950 0.135 0.000 2.601 11 F HA 0.451 4.978 4.527 -0.000 0.000 0.309 11 F C -1.097 174.725 175.800 0.037 0.000 1.089 11 F CA -0.327 57.720 58.000 0.078 0.000 0.940 11 F CB 2.658 41.686 39.000 0.048 0.000 1.273 11 F HN 0.323 nan 8.300 nan 0.000 0.450 12 T N 3.762 118.022 114.554 -0.490 0.000 2.861 12 T HA 0.319 4.668 4.350 -0.001 0.000 0.287 12 T C -1.739 172.754 174.700 -0.346 0.000 1.003 12 T CA -0.511 61.427 62.100 -0.270 0.000 0.977 12 T CB 1.209 69.950 68.868 -0.211 0.000 0.996 12 T HN 0.623 nan 8.240 nan 0.000 0.448 13 H N 2.153 121.090 119.070 -0.221 0.000 2.840 13 H HA 0.306 4.861 4.556 -0.001 0.000 0.340 13 H C -1.501 173.697 175.328 -0.217 0.000 1.004 13 H CA -0.649 55.265 56.048 -0.224 0.000 1.288 13 H CB 1.333 30.979 29.762 -0.192 0.000 1.607 13 H HN 0.515 nan 8.280 nan 0.000 0.522 14 D N 3.791 123.838 120.400 -0.589 0.000 2.193 14 D HA 0.254 4.894 4.640 -0.001 0.000 0.249 14 D C -0.947 175.039 176.300 -0.524 0.000 1.034 14 D CA -0.000 53.726 54.000 -0.457 0.000 0.902 14 D CB 1.921 42.542 40.800 -0.300 0.000 1.182 14 D HN 0.333 nan 8.370 nan 0.000 0.436 15 F N 1.346 121.006 119.950 -0.483 0.000 2.651 15 F HA 0.185 4.711 4.527 -0.001 0.000 0.329 15 F C -1.290 174.335 175.800 -0.290 0.000 1.186 15 F CA -0.759 57.016 58.000 -0.376 0.000 1.046 15 F CB 0.999 39.801 39.000 -0.330 0.000 1.296 15 F HN 0.009 nan 8.300 nan 0.000 0.497 16 V N 6.500 125.925 119.914 -0.814 0.000 2.439 16 V HA 0.142 4.262 4.120 -0.001 0.000 0.271 16 V C 0.128 175.641 176.094 -0.970 0.000 1.040 16 V CA -0.570 61.318 62.300 -0.687 0.000 1.002 16 V CB 0.756 32.289 31.823 -0.483 0.000 1.000 16 V HN 0.536 nan 8.190 nan 0.000 0.477 17 V N 9.830 129.357 119.914 -0.645 0.000 2.458 17 V HA 0.098 4.218 4.120 -0.001 0.000 0.287 17 V C -1.319 174.510 176.094 -0.442 0.000 1.009 17 V CA -0.591 61.383 62.300 -0.544 0.000 1.091 17 V CB 0.351 31.843 31.823 -0.552 0.000 0.960 17 V HN 0.783 nan 8.190 nan 0.000 0.476 18 P HA 0.373 nan 4.420 nan 0.000 0.281 18 P C -2.429 174.640 177.300 -0.385 0.000 1.281 18 P CA -2.177 60.664 63.100 -0.431 0.000 0.811 18 P CB 0.953 32.311 31.700 -0.569 0.000 1.154 19 P HA -0.125 nan 4.420 nan 0.000 0.222 19 P C 0.950 178.094 177.300 -0.261 0.000 1.147 19 P CA 1.489 64.510 63.100 -0.132 0.000 0.790 19 P CB -0.512 31.175 31.700 -0.022 0.000 0.780 20 H N -2.415 116.425 119.070 -0.384 0.000 2.567 20 H HA 0.305 4.861 4.556 -0.000 0.000 0.294 20 H C 0.377 175.380 175.328 -0.541 0.000 1.050 20 H CA 0.075 55.633 56.048 -0.817 0.000 1.168 20 H CB -0.048 29.350 29.762 -0.606 0.000 1.422 20 H HN -0.022 nan 8.280 nan 0.000 0.562 21 K N 1.809 121.929 120.400 -0.467 0.000 2.514 21 K HA 0.107 4.426 4.320 -0.001 0.000 0.207 21 K C 0.638 177.292 176.600 0.089 0.000 1.035 21 K CA 0.011 55.935 56.287 -0.604 0.000 1.113 21 K CB 0.821 33.094 32.500 -0.378 0.000 0.846 21 K HN 0.491 nan 8.250 nan 0.000 0.491 22 T N -3.075 111.618 114.554 0.233 0.000 2.816 22 T HA 0.186 4.535 4.350 -0.001 0.000 0.282 22 T C 1.747 176.667 174.700 0.367 0.000 0.993 22 T CA -0.658 61.642 62.100 0.334 0.000 0.994 22 T CB 1.173 70.228 68.868 0.312 0.000 1.025 22 T HN -0.184 nan 8.240 nan 0.000 0.529 23 V N 2.031 122.065 119.914 0.200 0.000 2.324 23 V HA -0.263 3.857 4.120 -0.001 0.000 0.250 23 V C 2.939 179.028 176.094 -0.007 0.000 1.060 23 V CA 2.583 64.857 62.300 -0.044 0.000 1.042 23 V CB -1.277 30.443 31.823 -0.172 0.000 0.650 23 V HN 0.996 nan 8.190 nan 0.000 0.450 24 R N -0.510 120.058 120.500 0.113 0.000 2.189 24 R HA -0.105 4.234 4.340 -0.001 0.000 0.223 24 R C 2.008 178.350 176.300 0.070 0.000 1.092 24 R CA 1.678 57.838 56.100 0.100 0.000 0.989 24 R CB -0.689 29.629 30.300 0.029 0.000 0.876 24 R HN 0.580 nan 8.270 nan 0.000 0.457 25 H N -0.191 119.014 119.070 0.224 0.000 2.535 25 H HA 0.050 4.605 4.556 -0.001 0.000 0.273 25 H C 1.666 177.170 175.328 0.293 0.000 0.983 25 H CA 0.767 56.970 56.048 0.259 0.000 1.238 25 H CB 0.333 30.266 29.762 0.285 0.000 1.412 25 H HN 0.173 nan 8.280 nan 0.000 0.562 26 L N -0.057 121.377 121.223 0.352 0.000 2.056 26 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 26 L C 0.017 176.812 176.870 -0.124 0.000 1.078 26 L CA 1.610 56.447 54.840 -0.006 0.000 0.749 26 L CB 0.033 41.977 42.059 -0.191 0.000 0.901 26 L HN 0.048 nan 8.230 nan 0.000 0.433 27 Y N -0.986 119.408 120.300 0.156 0.000 2.628 27 Y HA 0.311 4.861 4.550 -0.001 0.000 0.354 27 Y C -1.793 174.196 175.900 0.149 0.000 1.061 27 Y CA -1.852 56.351 58.100 0.171 0.000 1.251 27 Y CB 0.620 39.239 38.460 0.264 0.000 1.098 27 Y HN 0.055 nan 8.280 nan 0.000 0.626 28 P HA -0.177 nan 4.420 nan 0.000 0.222 28 P C 1.135 178.486 177.300 0.086 0.000 1.147 28 P CA 1.298 64.449 63.100 0.084 0.000 0.790 28 P CB 0.409 32.130 31.700 0.035 0.000 0.780 29 E N -0.186 120.078 120.200 0.108 0.000 2.338 29 E HA -0.065 4.285 4.350 -0.001 0.000 0.197 29 E C 0.654 177.279 176.600 0.042 0.000 1.007 29 E CA 0.516 56.966 56.400 0.083 0.000 0.849 29 E CB -0.980 28.773 29.700 0.087 0.000 0.774 29 E HN 0.129 nan 8.360 nan 0.000 0.506 30 S N 2.814 118.537 115.700 0.037 0.000 2.439 30 S HA 0.195 4.665 4.470 -0.001 0.000 0.282 30 S C -1.541 173.000 174.600 -0.098 0.000 1.170 30 S CA -1.581 56.527 58.200 -0.155 0.000 1.054 30 S CB 1.233 64.090 63.200 -0.573 0.000 0.956 30 S HN -0.121 nan 8.310 nan 0.000 0.490 31 P HA -0.052 nan 4.420 nan 0.000 0.219 31 P C 0.746 178.045 177.300 -0.002 0.000 1.150 31 P CA 0.954 64.039 63.100 -0.025 0.000 0.814 31 P CB 0.204 31.889 31.700 -0.025 0.000 0.787 32 E N -0.331 119.823 120.200 -0.078 0.000 2.077 32 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 32 E C 1.934 178.668 176.600 0.223 0.000 0.989 32 E CA 1.195 57.615 56.400 0.034 0.000 0.800 32 E CB -0.948 28.711 29.700 -0.068 0.000 0.746 32 E HN 0.374 nan 8.360 nan 0.000 0.452 33 F N 0.086 119.994 119.950 -0.071 0.000 2.367 33 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 33 F C 2.296 178.125 175.800 0.048 0.000 1.094 33 F CA -0.042 57.826 58.000 -0.221 0.000 1.409 33 F CB -0.046 38.793 39.000 -0.268 0.000 1.064 33 F HN 0.064 nan 8.300 nan 0.000 0.528 34 A N -0.131 122.830 122.820 0.234 0.000 2.042 34 A HA -0.212 4.107 4.320 -0.001 0.000 0.222 34 A C 1.779 179.478 177.584 0.192 0.000 1.167 34 A CA 1.688 53.822 52.037 0.162 0.000 0.649 34 A CB -0.372 18.686 19.000 0.097 0.000 0.809 34 A HN 0.238 nan 8.150 nan 0.000 0.457 35 E N -1.628 118.735 120.200 0.272 0.000 2.501 35 E HA 0.249 4.599 4.350 -0.001 0.000 0.201 35 E C -0.598 176.164 176.600 0.270 0.000 1.016 35 E CA -0.388 56.148 56.400 0.225 0.000 0.920 35 E CB -0.013 29.779 29.700 0.155 0.000 1.023 35 E HN 0.642 nan 8.360 nan 0.000 0.474 36 F N 1.975 121.991 119.950 0.109 0.000 2.450 36 F HA 0.145 4.672 4.527 -0.001 0.000 0.339 36 F C -1.347 174.492 175.800 0.064 0.000 1.146 36 F CA -1.914 56.139 58.000 0.088 0.000 1.267 36 F CB 0.264 39.318 39.000 0.089 0.000 1.178 36 F HN -0.127 nan 8.300 nan 0.000 0.585 37 P HA -0.065 nan 4.420 nan 0.000 0.267 37 P C -0.714 176.670 177.300 0.140 0.000 1.201 37 P CA 0.085 63.236 63.100 0.085 0.000 0.775 37 P CB 0.447 32.164 31.700 0.028 0.000 0.854 38 E N 1.386 121.655 120.200 0.114 0.000 2.122 38 E HA 0.188 4.538 4.350 -0.001 0.000 0.288 38 E C -0.326 176.354 176.600 0.132 0.000 1.260 38 E CA -0.090 56.390 56.400 0.134 0.000 1.344 38 E CB -0.155 29.611 29.700 0.110 0.000 1.337 38 E HN 0.223 nan 8.360 nan 0.000 0.484 39 V N -1.439 118.573 119.914 0.163 0.000 3.001 39 V HA 0.490 4.609 4.120 -0.001 0.000 0.314 39 V C 0.109 176.373 176.094 0.283 0.000 1.099 39 V CA -1.342 61.071 62.300 0.188 0.000 0.989 39 V CB 1.651 33.560 31.823 0.143 0.000 1.040 39 V HN 0.291 nan 8.190 nan 0.000 0.434 40 F N 2.626 122.659 119.950 0.138 0.000 2.569 40 F HA 0.452 4.978 4.527 -0.001 0.000 0.395 40 F C 1.061 177.033 175.800 0.287 0.000 1.028 40 F CA 0.180 58.295 58.000 0.192 0.000 1.158 40 F CB 0.127 39.233 39.000 0.176 0.000 1.023 40 F HN 0.983 nan 8.300 nan 0.000 0.547 41 A N 4.971 127.860 122.820 0.115 0.000 2.425 41 A HA 0.191 4.510 4.320 -0.001 0.000 0.249 41 A C 1.176 178.681 177.584 -0.133 0.000 1.084 41 A CA 0.047 52.096 52.037 0.019 0.000 0.781 41 A CB 0.567 19.604 19.000 0.061 0.000 1.019 41 A HN 0.949 nan 8.150 nan 0.000 0.490 42 S N 2.350 118.053 115.700 0.005 0.000 2.380 42 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 42 S C 2.169 176.651 174.600 -0.198 0.000 1.043 42 S CA 1.999 60.179 58.200 -0.033 0.000 1.038 42 S CB -0.551 62.709 63.200 0.101 0.000 0.872 42 S HN 1.099 nan 8.310 nan 0.000 0.456 43 G N 0.641 109.307 108.800 -0.224 0.000 2.476 43 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 43 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 43 G C 1.087 175.787 174.900 -0.334 0.000 1.164 43 G CA 0.970 45.894 45.100 -0.292 0.000 0.768 43 G HN 0.494 nan 8.290 nan 0.000 0.560 44 F N -0.084 119.697 119.950 -0.282 0.000 2.259 44 F HA 0.222 4.749 4.527 -0.001 0.000 0.298 44 F C 2.695 178.226 175.800 -0.449 0.000 1.088 44 F CA 0.868 58.683 58.000 -0.308 0.000 1.358 44 F CB -0.357 38.476 39.000 -0.279 0.000 1.040 44 F HN 0.069 nan 8.300 nan 0.000 0.505 45 M N -0.317 118.920 119.600 -0.605 0.000 2.065 45 M HA -0.210 4.269 4.480 -0.001 0.000 0.259 45 M C 2.140 178.337 176.300 -0.172 0.000 1.069 45 M CA 1.646 56.688 55.300 -0.430 0.000 1.110 45 M CB -0.285 31.988 32.600 -0.546 0.000 1.328 45 M HN -0.016 nan 8.290 nan 0.000 0.405 46 V N 0.218 120.018 119.914 -0.190 0.000 2.332 46 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 46 V C 2.498 178.512 176.094 -0.134 0.000 1.055 46 V CA 2.132 64.337 62.300 -0.158 0.000 1.038 46 V CB -1.715 30.023 31.823 -0.142 0.000 0.651 46 V HN 0.749 nan 8.190 nan 0.000 0.450 47 G N -0.721 108.034 108.800 -0.075 0.000 2.448 47 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 47 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 47 G C 1.532 176.469 174.900 0.062 0.000 1.135 47 G CA 0.779 45.867 45.100 -0.020 0.000 0.784 47 G HN 0.443 nan 8.290 nan 0.000 0.543 48 L N 0.347 121.636 121.223 0.109 0.000 2.056 48 L HA 0.172 4.512 4.340 -0.001 0.000 0.207 48 L C 2.839 179.760 176.870 0.085 0.000 1.078 48 L CA 1.450 56.400 54.840 0.183 0.000 0.749 48 L CB -0.313 41.877 42.059 0.219 0.000 0.901 48 L HN 0.205 nan 8.230 nan 0.000 0.433 49 M N -1.069 118.517 119.600 -0.024 0.000 2.117 49 M HA -0.218 4.262 4.480 -0.001 0.000 0.262 49 M C 2.131 178.297 176.300 -0.224 0.000 1.065 49 M CA 1.762 56.992 55.300 -0.115 0.000 1.114 49 M CB -0.503 32.004 32.600 -0.156 0.000 1.361 49 M HN 0.265 nan 8.290 nan 0.000 0.408 50 E N -0.496 119.526 120.200 -0.296 0.000 2.058 50 E HA -0.258 4.092 4.350 -0.001 0.000 0.194 50 E C 1.755 178.304 176.600 -0.085 0.000 0.997 50 E CA 1.480 57.702 56.400 -0.298 0.000 0.801 50 E CB -0.336 29.242 29.700 -0.202 0.000 0.746 50 E HN 0.611 nan 8.360 nan 0.000 0.450 51 W N 1.734 122.895 121.300 -0.232 0.000 2.338 51 W HA -0.177 4.483 4.660 -0.000 0.000 0.304 51 W C 2.302 178.600 176.519 -0.368 0.000 1.212 51 W CA 1.799 58.988 57.345 -0.259 0.000 1.264 51 W CB -0.847 28.479 29.460 -0.224 0.000 1.142 51 W HN 0.023 nan 8.180 nan 0.000 0.512 52 A N -0.094 122.567 122.820 -0.265 0.000 1.883 52 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 52 A C 2.210 179.505 177.584 -0.482 0.000 1.186 52 A CA 2.371 54.205 52.037 -0.339 0.000 0.624 52 A CB -1.481 17.454 19.000 -0.108 0.000 0.822 52 A HN 0.359 nan 8.150 nan 0.000 0.444 53 C N -1.442 117.528 119.300 -0.551 0.000 2.457 53 C HA 0.018 4.478 4.460 -0.001 0.000 0.278 53 C C 2.734 177.340 174.990 -0.639 0.000 1.309 53 C CA 0.714 59.131 59.018 -1.003 0.000 1.735 53 C CB -1.186 25.938 27.740 -1.027 0.000 1.992 53 C HN 0.457 nan 8.230 nan 0.000 0.493 54 V N 1.196 120.914 119.914 -0.326 0.000 2.255 54 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 54 V C 2.645 178.616 176.094 -0.206 0.000 1.051 54 V CA 1.892 64.096 62.300 -0.161 0.000 1.018 54 V CB -0.653 31.146 31.823 -0.039 0.000 0.641 54 V HN 0.500 nan 8.190 nan 0.000 0.445 55 R N 0.009 120.331 120.500 -0.297 0.000 2.081 55 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 55 R C 2.455 178.320 176.300 -0.726 0.000 1.131 55 R CA 1.492 57.352 56.100 -0.399 0.000 0.960 55 R CB -0.704 29.334 30.300 -0.437 0.000 0.856 55 R HN 0.544 nan 8.270 nan 0.000 0.436 56 A N 2.030 124.162 122.820 -1.146 0.000 1.908 56 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 56 A C 2.187 179.709 177.584 -0.103 0.000 1.181 56 A CA 1.920 53.429 52.037 -0.880 0.000 0.627 56 A CB -0.501 18.098 19.000 -0.669 0.000 0.818 56 A HN 0.455 nan 8.150 nan 0.000 0.445 57 M N -2.347 117.245 119.600 -0.013 0.000 2.502 57 M HA 0.434 4.913 4.480 -0.001 0.000 0.243 57 M C 1.872 178.292 176.300 0.200 0.000 1.130 57 M CA 0.914 56.372 55.300 0.264 0.000 1.055 57 M CB -0.287 32.482 32.600 0.281 0.000 1.457 57 M HN 0.196 nan 8.290 nan 0.000 0.488 58 A N 2.522 125.360 122.820 0.030 0.000 1.903 58 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 58 A C -0.256 177.299 177.584 -0.049 0.000 1.191 58 A CA 1.825 53.855 52.037 -0.011 0.000 0.638 58 A CB -2.123 16.851 19.000 -0.043 0.000 0.823 58 A HN 0.498 nan 8.150 nan 0.000 0.451 59 P HA -0.081 nan 4.420 nan 0.000 0.228 59 P C 0.164 177.166 177.300 -0.497 0.000 1.151 59 P CA 0.927 63.803 63.100 -0.373 0.000 0.770 59 P CB -0.149 31.189 31.700 -0.603 0.000 0.786 60 Y N -1.684 118.625 120.300 0.015 0.000 2.458 60 Y HA 0.238 4.788 4.550 -0.001 0.000 0.256 60 Y C 1.065 176.971 175.900 0.010 0.000 1.159 60 Y CA -0.415 57.694 58.100 0.016 0.000 1.261 60 Y CB -0.187 38.286 38.460 0.021 0.000 1.119 60 Y HN -0.159 nan 8.280 nan 0.000 0.524 61 L N 1.353 122.634 121.223 0.096 0.000 2.326 61 L HA 0.218 4.558 4.340 -0.001 0.000 0.278 61 L C 0.286 177.180 176.870 0.040 0.000 1.092 61 L CA -0.557 54.319 54.840 0.061 0.000 0.810 61 L CB 0.784 42.862 42.059 0.032 0.000 1.153 61 L HN 0.077 nan 8.230 nan 0.000 0.439 62 E N 3.094 123.323 120.200 0.049 0.000 2.345 62 E HA 0.291 4.641 4.350 -0.001 0.000 0.259 62 E C -2.208 174.418 176.600 0.043 0.000 1.117 62 E CA -2.019 54.409 56.400 0.046 0.000 0.913 62 E CB 0.239 29.977 29.700 0.063 0.000 1.057 62 E HN 0.283 nan 8.360 nan 0.000 0.432 63 P HA 0.037 nan 4.420 nan 0.000 0.262 63 P C 0.639 177.972 177.300 0.055 0.000 1.182 63 P CA 1.102 64.223 63.100 0.035 0.000 0.761 63 P CB 0.349 32.067 31.700 0.029 0.000 0.795 64 G N 1.759 110.591 108.800 0.054 0.000 2.213 64 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 64 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 64 G C -0.013 174.943 174.900 0.093 0.000 0.991 64 G CA -0.335 44.812 45.100 0.078 0.000 0.629 64 G HN 0.554 nan 8.290 nan 0.000 0.517 65 E N 0.394 120.631 120.200 0.062 0.000 2.231 65 E HA 0.565 4.914 4.350 -0.001 0.000 0.277 65 E C 0.721 177.303 176.600 -0.030 0.000 0.999 65 E CA 0.040 56.440 56.400 0.000 0.000 0.827 65 E CB 1.544 31.238 29.700 -0.010 0.000 1.101 65 E HN 0.415 nan 8.360 nan 0.000 0.393 66 G N 0.694 109.446 108.800 -0.081 0.000 3.262 66 G HA2 0.611 4.570 3.960 -0.001 0.000 0.229 66 G HA3 0.611 4.570 3.960 -0.001 0.000 0.229 66 G C -0.968 173.855 174.900 -0.128 0.000 1.280 66 G CA -0.463 44.581 45.100 -0.093 0.000 0.951 66 G HN 0.504 nan 8.290 nan 0.000 0.589 67 S N -1.516 114.101 115.700 -0.139 0.000 2.570 67 S HA 0.738 5.208 4.470 -0.001 0.000 0.270 67 S C -1.485 173.014 174.600 -0.168 0.000 1.149 67 S CA -0.742 57.375 58.200 -0.138 0.000 0.837 67 S CB 1.683 64.847 63.200 -0.061 0.000 1.124 67 S HN 0.608 nan 8.310 nan 0.000 0.465 68 L N 1.750 122.874 121.223 -0.165 0.000 2.385 68 L HA 0.654 4.994 4.340 -0.001 0.000 0.273 68 L C 0.756 177.589 176.870 -0.062 0.000 0.990 68 L CA -0.949 53.804 54.840 -0.145 0.000 0.821 68 L CB 2.034 43.951 42.059 -0.237 0.000 1.279 68 L HN 1.081 nan 8.230 nan 0.000 0.412 69 G N 0.263 109.075 108.800 0.019 0.000 2.313 69 G HA2 0.281 4.240 3.960 -0.001 0.000 0.250 69 G HA3 0.281 4.240 3.960 -0.001 0.000 0.250 69 G C 0.752 175.675 174.900 0.039 0.000 1.281 69 G CA 0.262 45.420 45.100 0.097 0.000 0.917 69 G HN 0.767 nan 8.290 nan 0.000 0.501 70 T N -1.418 113.128 114.554 -0.014 0.000 3.040 70 T HA 0.626 4.976 4.350 -0.001 0.000 0.266 70 T C 0.535 175.249 174.700 0.022 0.000 1.005 70 T CA 0.544 62.645 62.100 0.002 0.000 0.906 70 T CB 0.506 69.362 68.868 -0.021 0.000 1.082 70 T HN 1.425 nan 8.240 nan 0.000 0.531 71 A N 0.537 123.384 122.820 0.046 0.000 2.605 71 A HA 0.761 5.080 4.320 -0.001 0.000 0.294 71 A C -2.180 175.532 177.584 0.214 0.000 1.062 71 A CA -0.844 51.248 52.037 0.092 0.000 0.682 71 A CB 1.331 20.361 19.000 0.051 0.000 1.278 71 A HN 0.390 nan 8.150 nan 0.000 0.410 72 I N 0.516 121.184 120.570 0.164 0.000 2.569 72 I HA 0.681 4.851 4.170 -0.001 0.000 0.290 72 I C -1.180 174.989 176.117 0.087 0.000 1.088 72 I CA -0.303 61.093 61.300 0.159 0.000 1.047 72 I CB 1.836 39.881 38.000 0.075 0.000 1.237 72 I HN 0.907 nan 8.210 nan 0.000 0.421 73 C N 8.833 128.183 119.300 0.084 0.000 2.801 73 C HA 0.824 5.284 4.460 -0.001 0.000 0.296 73 C C -1.100 173.923 174.990 0.055 0.000 1.054 73 C CA -0.217 58.838 59.018 0.061 0.000 1.442 73 C CB -0.638 27.139 27.740 0.062 0.000 1.860 73 C HN 0.706 nan 8.230 nan 0.000 0.459 74 V N 3.225 123.164 119.914 0.042 0.000 2.971 74 V HA 0.871 4.991 4.120 -0.001 0.000 0.309 74 V C 0.024 176.146 176.094 0.047 0.000 1.130 74 V CA -0.260 62.062 62.300 0.038 0.000 0.964 74 V CB 1.512 33.342 31.823 0.013 0.000 1.029 74 V HN 0.726 nan 8.190 nan 0.000 0.427 75 T N -0.048 114.541 114.554 0.059 0.000 2.882 75 T HA 0.516 4.865 4.350 -0.001 0.000 0.287 75 T C -0.296 174.481 174.700 0.129 0.000 1.014 75 T CA -0.142 62.009 62.100 0.085 0.000 1.049 75 T CB 0.806 69.722 68.868 0.079 0.000 1.001 75 T HN 1.141 nan 8.240 nan 0.000 0.525 76 H N 0.793 119.884 119.070 0.035 0.000 2.953 76 H HA 0.356 4.911 4.556 -0.001 0.000 0.290 76 H C 0.753 176.109 175.328 0.048 0.000 1.113 76 H CA -0.628 55.445 56.048 0.042 0.000 1.454 76 H CB 0.799 30.576 29.762 0.025 0.000 1.525 76 H HN 0.922 nan 8.280 nan 0.000 0.505 77 T N 0.935 115.631 114.554 0.237 0.000 3.014 77 T HA 0.472 4.821 4.350 -0.001 0.000 0.250 77 T C 0.623 175.379 174.700 0.094 0.000 1.060 77 T CA 0.221 62.395 62.100 0.122 0.000 1.040 77 T CB 0.670 69.601 68.868 0.104 0.000 0.971 77 T HN 0.406 nan 8.240 nan 0.000 0.497 78 A N 0.405 123.306 122.820 0.135 0.000 2.572 78 A HA 0.895 5.215 4.320 -0.001 0.000 0.295 78 A C -0.728 176.914 177.584 0.097 0.000 1.072 78 A CA -0.715 51.375 52.037 0.089 0.000 0.691 78 A CB 1.249 20.309 19.000 0.101 0.000 1.291 78 A HN 0.654 nan 8.150 nan 0.000 0.404 79 A N 0.212 123.063 122.820 0.052 0.000 2.294 79 A HA 0.837 5.156 4.320 -0.001 0.000 0.330 79 A C -0.130 177.533 177.584 0.131 0.000 1.133 79 A CA -0.411 51.665 52.037 0.064 0.000 0.836 79 A CB 0.777 19.782 19.000 0.009 0.000 1.190 79 A HN 0.942 nan 8.150 nan 0.000 0.492 80 T N 3.900 118.573 114.554 0.199 0.000 2.930 80 T HA 0.531 4.880 4.350 -0.001 0.000 0.313 80 T C -2.797 171.970 174.700 0.112 0.000 1.019 80 T CA -0.821 61.369 62.100 0.150 0.000 1.004 80 T CB 1.307 70.273 68.868 0.163 0.000 0.987 80 T HN 0.535 nan 8.240 nan 0.000 0.456 81 P HA 0.333 nan 4.420 nan 0.000 0.274 81 P C -2.750 174.535 177.300 -0.025 0.000 1.246 81 P CA -1.819 61.301 63.100 0.033 0.000 0.795 81 P CB -0.451 31.261 31.700 0.020 0.000 1.006 82 P HA 0.101 nan 4.420 nan 0.000 0.267 82 P C 1.034 178.269 177.300 -0.109 0.000 1.200 82 P CA 1.271 64.311 63.100 -0.099 0.000 0.772 82 P CB -0.098 31.554 31.700 -0.081 0.000 0.855 83 G N 0.715 109.418 108.800 -0.161 0.000 2.313 83 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 83 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 83 G C -0.042 174.771 174.900 -0.146 0.000 1.023 83 G CA -0.435 44.582 45.100 -0.138 0.000 0.626 83 G HN 0.457 nan 8.290 nan 0.000 0.503 84 L N 1.835 122.972 121.223 -0.143 0.000 2.436 84 L HA 0.483 4.823 4.340 -0.001 0.000 0.265 84 L C 0.579 177.323 176.870 -0.211 0.000 1.168 84 L CA -0.030 54.726 54.840 -0.140 0.000 0.815 84 L CB 0.980 42.978 42.059 -0.101 0.000 1.109 84 L HN 0.141 nan 8.230 nan 0.000 0.462 85 T N 1.865 116.308 114.554 -0.185 0.000 2.743 85 T HA 0.292 4.642 4.350 -0.001 0.000 0.293 85 T C -0.103 174.459 174.700 -0.230 0.000 0.945 85 T CA -0.395 61.568 62.100 -0.227 0.000 1.030 85 T CB 1.081 69.836 68.868 -0.189 0.000 0.912 85 T HN 0.184 nan 8.240 nan 0.000 0.483 86 V N 4.911 124.668 119.914 -0.262 0.000 2.406 86 V HA 0.289 4.409 4.120 -0.001 0.000 0.272 86 V C 0.620 176.548 176.094 -0.277 0.000 1.043 86 V CA -0.447 61.702 62.300 -0.250 0.000 0.915 86 V CB 1.159 32.857 31.823 -0.209 0.000 0.988 86 V HN 0.904 nan 8.190 nan 0.000 0.466 87 T N 5.203 119.498 114.554 -0.431 0.000 2.758 87 T HA 0.485 4.834 4.350 -0.001 0.000 0.285 87 T C -0.176 174.373 174.700 -0.250 0.000 0.981 87 T CA -0.256 61.611 62.100 -0.388 0.000 0.965 87 T CB 1.356 69.914 68.868 -0.516 0.000 0.927 87 T HN 0.335 nan 8.240 nan 0.000 0.448 88 V N 3.487 123.326 119.914 -0.125 0.000 2.472 88 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 88 V C 0.537 176.638 176.094 0.011 0.000 1.037 88 V CA -0.457 61.826 62.300 -0.029 0.000 0.908 88 V CB 1.922 33.753 31.823 0.013 0.000 0.985 88 V HN 0.868 nan 8.190 nan 0.000 0.454 89 T N 3.460 118.043 114.554 0.048 0.000 2.863 89 T HA 0.784 5.133 4.350 -0.001 0.000 0.285 89 T C -0.678 174.092 174.700 0.117 0.000 1.009 89 T CA -0.215 61.933 62.100 0.080 0.000 0.989 89 T CB 1.495 70.410 68.868 0.079 0.000 1.004 89 T HN 0.986 nan 8.240 nan 0.000 0.455 90 A N 3.125 126.050 122.820 0.175 0.000 2.398 90 A HA 0.740 5.060 4.320 -0.001 0.000 0.301 90 A C -0.865 176.942 177.584 0.372 0.000 1.041 90 A CA -0.671 51.513 52.037 0.244 0.000 0.711 90 A CB 1.381 20.446 19.000 0.109 0.000 1.240 90 A HN 0.770 nan 8.150 nan 0.000 0.420 91 E N 2.084 122.509 120.200 0.374 0.000 2.210 91 E HA 0.512 4.862 4.350 -0.001 0.000 0.266 91 E C -1.619 175.104 176.600 0.206 0.000 0.883 91 E CA -0.747 55.816 56.400 0.271 0.000 0.761 91 E CB 1.488 31.276 29.700 0.147 0.000 1.156 91 E HN 0.620 nan 8.360 nan 0.000 0.412 92 L N 4.878 126.088 121.223 -0.022 0.000 2.290 92 L HA 0.357 4.697 4.340 -0.001 0.000 0.284 92 L C 0.466 177.172 176.870 -0.274 0.000 1.078 92 L CA 0.499 55.055 54.840 -0.473 0.000 0.815 92 L CB 0.715 42.331 42.059 -0.739 0.000 1.162 92 L HN 0.698 nan 8.230 nan 0.000 0.435 93 R N 1.811 122.159 120.500 -0.254 0.000 2.344 93 R HA 0.296 4.636 4.340 -0.001 0.000 0.209 93 R C -0.443 175.762 176.300 -0.157 0.000 0.886 93 R CA 0.625 56.641 56.100 -0.140 0.000 1.040 93 R CB 0.479 30.742 30.300 -0.062 0.000 1.114 93 R HN 0.817 nan 8.270 nan 0.000 0.547 94 S N -1.187 114.376 115.700 -0.228 0.000 2.565 94 S HA 0.424 4.894 4.470 -0.001 0.000 0.274 94 S C -1.160 173.294 174.600 -0.245 0.000 1.144 94 S CA -0.941 57.142 58.200 -0.196 0.000 0.849 94 S CB 2.086 65.208 63.200 -0.129 0.000 1.103 94 S HN -0.157 nan 8.310 nan 0.000 0.455 95 V N 1.506 121.302 119.914 -0.197 0.000 2.483 95 V HA 0.780 4.899 4.120 -0.001 0.000 0.297 95 V C -0.811 175.208 176.094 -0.124 0.000 1.027 95 V CA -0.365 61.824 62.300 -0.184 0.000 0.855 95 V CB 1.396 33.103 31.823 -0.193 0.000 0.995 95 V HN 1.006 nan 8.190 nan 0.000 0.424 96 E N 3.313 123.451 120.200 -0.103 0.000 2.731 96 E HA 0.579 4.929 4.350 -0.001 0.000 0.248 96 E C 0.499 177.065 176.600 -0.058 0.000 1.084 96 E CA 0.767 57.123 56.400 -0.072 0.000 0.776 96 E CB 0.917 30.578 29.700 -0.064 0.000 1.404 96 E HN 1.016 nan 8.360 nan 0.000 0.395 97 G N 3.874 112.644 108.800 -0.050 0.000 2.574 97 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.301 97 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.301 97 G C 0.911 175.784 174.900 -0.045 0.000 1.166 97 G CA 0.402 45.481 45.100 -0.035 0.000 0.971 97 G HN 0.519 nan 8.290 nan 0.000 0.542 98 R N 0.828 121.304 120.500 -0.041 0.000 2.297 98 R HA 0.233 4.572 4.340 -0.001 0.000 0.197 98 R C 1.497 177.758 176.300 -0.065 0.000 0.943 98 R CA 0.496 56.564 56.100 -0.054 0.000 1.038 98 R CB 0.197 30.465 30.300 -0.054 0.000 0.957 98 R HN 0.408 nan 8.270 nan 0.000 0.484 99 R N 1.112 121.571 120.500 -0.068 0.000 2.393 99 R HA 0.333 4.672 4.340 -0.001 0.000 0.310 99 R C -1.355 174.879 176.300 -0.109 0.000 0.968 99 R CA -0.524 55.531 56.100 -0.075 0.000 0.867 99 R CB 0.700 30.962 30.300 -0.063 0.000 1.124 99 R HN -0.098 nan 8.270 nan 0.000 0.450 100 L N 2.380 123.531 121.223 -0.119 0.000 2.386 100 L HA 0.464 4.803 4.340 -0.001 0.000 0.271 100 L C -0.820 175.912 176.870 -0.231 0.000 0.993 100 L CA -0.300 54.402 54.840 -0.230 0.000 0.819 100 L CB 2.452 44.371 42.059 -0.234 0.000 1.294 100 L HN 0.658 nan 8.230 nan 0.000 0.414 101 S N 0.430 115.933 115.700 -0.329 0.000 2.526 101 S HA 0.767 5.237 4.470 -0.001 0.000 0.293 101 S C -1.552 172.897 174.600 -0.250 0.000 1.092 101 S CA -0.796 57.302 58.200 -0.170 0.000 0.980 101 S CB 1.153 64.309 63.200 -0.074 0.000 1.048 101 S HN 0.419 nan 8.310 nan 0.000 0.483 102 W N 1.027 122.316 121.300 -0.017 0.000 2.844 102 W HA 0.620 5.280 4.660 -0.001 0.000 0.340 102 W C 0.135 176.679 176.519 0.042 0.000 1.093 102 W CA -0.798 56.559 57.345 0.019 0.000 1.212 102 W CB 1.098 30.589 29.460 0.052 0.000 1.422 102 W HN 0.352 nan 8.180 nan 0.000 0.515 103 R N 2.426 123.089 120.500 0.272 0.000 2.312 103 R HA 0.613 4.953 4.340 -0.001 0.000 0.311 103 R C -0.942 175.483 176.300 0.209 0.000 1.004 103 R CA -0.420 55.795 56.100 0.192 0.000 0.902 103 R CB 0.954 31.331 30.300 0.127 0.000 1.073 103 R HN 0.548 nan 8.270 nan 0.000 0.457 104 V N -0.172 119.839 119.914 0.162 0.000 2.960 104 V HA 0.825 4.945 4.120 -0.001 0.000 0.315 104 V C -0.451 175.697 176.094 0.090 0.000 1.087 104 V CA -0.776 61.598 62.300 0.123 0.000 0.982 104 V CB 2.008 33.883 31.823 0.086 0.000 1.039 104 V HN 0.734 nan 8.190 nan 0.000 0.437 105 S N 0.909 116.656 115.700 0.078 0.000 2.537 105 S HA 0.885 5.355 4.470 -0.001 0.000 0.270 105 S C -0.881 173.758 174.600 0.065 0.000 1.142 105 S CA 0.138 58.383 58.200 0.075 0.000 0.870 105 S CB 1.650 64.903 63.200 0.088 0.000 1.112 105 S HN 2.243 nan 8.310 nan 0.000 0.466 106 A N 3.539 126.399 122.820 0.067 0.000 2.486 106 A HA 0.846 5.166 4.320 -0.001 0.000 0.300 106 A C -0.966 176.670 177.584 0.087 0.000 1.048 106 A CA -0.656 51.402 52.037 0.035 0.000 0.696 106 A CB 1.174 20.193 19.000 0.031 0.000 1.278 106 A HN 1.078 nan 8.150 nan 0.000 0.405 107 H N 0.242 119.330 119.070 0.029 0.000 2.946 107 H HA 0.622 5.178 4.556 0.000 0.000 0.365 107 H C -1.427 173.906 175.328 0.008 0.000 1.197 107 H CA -0.237 55.827 56.048 0.026 0.000 1.131 107 H CB 2.202 31.972 29.762 0.013 0.000 1.849 107 H HN 0.539 nan 8.280 nan 0.000 0.555 108 D N -0.383 120.086 120.400 0.115 0.000 2.479 108 D HA 0.183 4.823 4.640 -0.001 0.000 0.218 108 D C 1.398 177.763 176.300 0.108 0.000 1.177 108 D CA 0.240 54.248 54.000 0.013 0.000 0.830 108 D CB 0.209 41.019 40.800 0.016 0.000 1.014 108 D HN 1.017 nan 8.370 nan 0.000 0.503 109 G N -0.603 108.443 108.800 0.410 0.000 2.268 109 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.240 109 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.240 109 G C 0.855 175.811 174.900 0.094 0.000 1.010 109 G CA 0.344 45.592 45.100 0.247 0.000 0.618 109 G HN 0.338 nan 8.290 nan 0.000 0.516 110 V N 0.121 120.088 119.914 0.088 0.000 2.840 110 V HA 0.311 4.431 4.120 -0.001 0.000 0.234 110 V C 0.573 176.691 176.094 0.040 0.000 1.159 110 V CA 1.473 63.796 62.300 0.039 0.000 1.194 110 V CB 0.432 32.274 31.823 0.032 0.000 0.971 110 V HN 0.339 nan 8.190 nan 0.000 0.494 111 D N 0.446 120.890 120.400 0.072 0.000 2.342 111 D HA 0.377 5.017 4.640 -0.001 0.000 0.243 111 D C -0.566 175.803 176.300 0.117 0.000 1.019 111 D CA -0.340 53.704 54.000 0.073 0.000 0.864 111 D CB 2.363 43.208 40.800 0.075 0.000 1.315 111 D HN 0.317 nan 8.370 nan 0.000 0.468 112 E N 1.030 121.288 120.200 0.097 0.000 2.414 112 E HA 0.055 4.405 4.350 -0.001 0.000 0.263 112 E C 0.623 177.303 176.600 0.133 0.000 1.000 112 E CA 0.180 56.655 56.400 0.125 0.000 0.914 112 E CB 0.413 30.163 29.700 0.083 0.000 0.948 112 E HN 0.561 nan 8.360 nan 0.000 0.444 113 I N 0.877 121.538 120.570 0.151 0.000 4.403 113 I HA 0.576 4.746 4.170 -0.001 0.000 0.331 113 I C 0.651 176.873 176.117 0.174 0.000 1.327 113 I CA -0.005 61.408 61.300 0.188 0.000 1.175 113 I CB 0.613 38.749 38.000 0.226 0.000 1.165 113 I HN 0.534 nan 8.210 nan 0.000 0.413 114 G N 1.103 109.970 108.800 0.112 0.000 2.328 114 G HA2 0.452 4.412 3.960 -0.001 0.000 0.299 114 G HA3 0.452 4.412 3.960 -0.001 0.000 0.299 114 G C -1.322 173.616 174.900 0.063 0.000 1.435 114 G CA 0.049 45.200 45.100 0.084 0.000 0.865 114 G HN 0.571 nan 8.290 nan 0.000 0.601 115 S N -1.329 114.405 115.700 0.057 0.000 2.578 115 S HA 1.016 5.486 4.470 -0.001 0.000 0.272 115 S C 0.054 174.689 174.600 0.059 0.000 1.145 115 S CA 0.425 58.661 58.200 0.060 0.000 0.835 115 S CB 1.568 64.807 63.200 0.066 0.000 1.104 115 S HN 2.788 nan 8.310 nan 0.000 0.458 116 G N 0.671 109.512 108.800 0.069 0.000 2.512 116 G HA2 0.597 4.557 3.960 -0.001 0.000 0.181 116 G HA3 0.597 4.557 3.960 -0.001 0.000 0.181 116 G C -0.663 174.294 174.900 0.095 0.000 1.173 116 G CA 0.312 45.455 45.100 0.072 0.000 0.988 116 G HN 1.903 nan 8.290 nan 0.000 0.485 117 T N -2.667 111.952 114.554 0.107 0.000 2.901 117 T HA 0.765 5.114 4.350 -0.001 0.000 0.293 117 T C -1.106 173.719 174.700 0.208 0.000 1.084 117 T CA -0.469 61.721 62.100 0.151 0.000 1.008 117 T CB 2.276 71.212 68.868 0.114 0.000 1.170 117 T HN 1.046 nan 8.240 nan 0.000 0.509 118 H N 0.195 119.344 119.070 0.132 0.000 2.877 118 H HA 0.508 5.064 4.556 -0.001 0.000 0.347 118 H C -1.492 173.953 175.328 0.194 0.000 1.042 118 H CA -0.483 55.636 56.048 0.118 0.000 1.276 118 H CB 2.044 31.850 29.762 0.072 0.000 1.681 118 H HN 0.712 nan 8.280 nan 0.000 0.521 119 E N 3.229 123.289 120.200 -0.233 0.000 2.207 119 E HA 0.448 4.798 4.350 -0.001 0.000 0.270 119 E C -0.719 175.625 176.600 -0.426 0.000 0.927 119 E CA -0.626 55.646 56.400 -0.213 0.000 0.799 119 E CB 1.697 31.345 29.700 -0.087 0.000 1.172 119 E HN 0.526 nan 8.360 nan 0.000 0.404 120 R N 0.895 121.272 120.500 -0.204 0.000 2.867 120 R HA 0.866 5.205 4.340 -0.001 0.000 0.268 120 R C -1.438 174.820 176.300 -0.069 0.000 1.014 120 R CA -1.273 54.744 56.100 -0.138 0.000 0.946 120 R CB 2.108 32.379 30.300 -0.049 0.000 1.208 120 R HN 0.452 nan 8.270 nan 0.000 0.477 121 A N 1.153 123.929 122.820 -0.072 0.000 2.398 121 A HA 0.485 4.805 4.320 -0.001 0.000 0.301 121 A C -0.748 176.777 177.584 -0.099 0.000 1.041 121 A CA -0.643 51.348 52.037 -0.076 0.000 0.711 121 A CB 1.580 20.538 19.000 -0.071 0.000 1.240 121 A HN 0.357 nan 8.150 nan 0.000 0.420 122 V N 3.972 123.826 119.914 -0.101 0.000 2.572 122 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 122 V C 0.396 176.358 176.094 -0.220 0.000 1.039 122 V CA 0.456 62.672 62.300 -0.140 0.000 1.055 122 V CB 0.277 32.027 31.823 -0.121 0.000 0.969 122 V HN 0.743 nan 8.190 nan 0.000 0.482 123 I N 1.621 122.033 120.570 -0.264 0.000 2.957 123 I HA 0.641 4.811 4.170 -0.001 0.000 0.310 123 I C -0.747 175.156 176.117 -0.357 0.000 1.063 123 I CA -1.118 60.005 61.300 -0.294 0.000 1.033 123 I CB 2.223 40.072 38.000 -0.252 0.000 1.230 123 I HN 0.489 nan 8.210 nan 0.000 0.447 124 H N 3.045 122.128 119.070 0.022 0.000 2.640 124 H HA 0.402 4.958 4.556 -0.001 0.000 0.297 124 H C 0.668 176.045 175.328 0.081 0.000 1.073 124 H CA -0.562 55.511 56.048 0.041 0.000 1.305 124 H CB 1.707 31.495 29.762 0.043 0.000 1.404 124 H HN 0.522 nan 8.280 nan 0.000 0.459 125 L N 1.636 122.950 121.223 0.151 0.000 2.079 125 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 125 L C 2.315 179.303 176.870 0.197 0.000 1.081 125 L CA 1.521 56.457 54.840 0.161 0.000 0.752 125 L CB -0.111 42.008 42.059 0.101 0.000 0.896 125 L HN 0.713 nan 8.230 nan 0.000 0.433 126 E N 0.293 120.582 120.200 0.149 0.000 2.072 126 E HA -0.251 4.099 4.350 -0.001 0.000 0.191 126 E C 2.228 178.891 176.600 0.105 0.000 0.985 126 E CA 0.982 57.445 56.400 0.106 0.000 0.801 126 E CB 0.150 29.893 29.700 0.071 0.000 0.750 126 E HN 0.255 nan 8.360 nan 0.000 0.452 127 K N -0.196 120.286 120.400 0.137 0.000 2.032 127 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 127 K C 2.001 178.682 176.600 0.136 0.000 1.048 127 K CA 1.571 57.932 56.287 0.124 0.000 0.927 127 K CB -0.282 32.312 32.500 0.157 0.000 0.712 127 K HN 0.111 nan 8.250 nan 0.000 0.441 128 F N 2.289 122.264 119.950 0.042 0.000 2.113 128 F HA -0.179 4.347 4.527 -0.000 0.000 0.297 128 F C 1.822 177.632 175.800 0.018 0.000 1.103 128 F CA 1.499 59.514 58.000 0.026 0.000 1.248 128 F CB -0.498 38.514 39.000 0.019 0.000 0.999 128 F HN 0.121 nan 8.300 nan 0.000 0.475 129 N N 1.056 119.784 118.700 0.048 0.000 2.091 129 N HA -0.246 4.493 4.740 -0.001 0.000 0.193 129 N C 2.036 177.466 175.510 -0.134 0.000 1.021 129 N CA 1.747 54.756 53.050 -0.069 0.000 0.862 129 N CB -1.010 37.508 38.487 0.051 0.000 1.018 129 N HN 0.455 nan 8.380 nan 0.000 0.429 130 A N 1.866 124.641 122.820 -0.075 0.000 1.883 130 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 130 A C 2.094 179.607 177.584 -0.118 0.000 1.186 130 A CA 1.498 53.490 52.037 -0.075 0.000 0.624 130 A CB -0.262 18.720 19.000 -0.030 0.000 0.822 130 A HN 0.139 nan 8.150 nan 0.000 0.444 131 K N -0.146 120.159 120.400 -0.158 0.000 2.147 131 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 131 K C 1.941 178.406 176.600 -0.225 0.000 1.049 131 K CA 1.211 57.399 56.287 -0.165 0.000 0.936 131 K CB -1.213 31.200 32.500 -0.145 0.000 0.722 131 K HN 0.356 nan 8.250 nan 0.000 0.446 132 V N 1.730 121.421 119.914 -0.371 0.000 2.295 132 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 132 V C 3.023 179.012 176.094 -0.175 0.000 1.049 132 V CA 2.576 64.677 62.300 -0.333 0.000 1.024 132 V CB -0.826 30.721 31.823 -0.461 0.000 0.648 132 V HN 0.424 nan 8.190 nan 0.000 0.447 133 R N -0.266 120.148 120.500 -0.144 0.000 2.105 133 R HA -0.244 4.096 4.340 -0.001 0.000 0.239 133 R C 1.985 178.243 176.300 -0.070 0.000 1.135 133 R CA 2.056 58.105 56.100 -0.085 0.000 0.967 133 R CB -1.298 28.963 30.300 -0.065 0.000 0.861 133 R HN 0.733 nan 8.270 nan 0.000 0.442 134 Q N -0.302 119.452 119.800 -0.078 0.000 2.439 134 Q HA -0.078 4.262 4.340 -0.001 0.000 0.211 134 Q C 1.648 177.617 176.000 -0.052 0.000 0.978 134 Q CA 1.503 57.272 55.803 -0.057 0.000 0.897 134 Q CB 0.092 28.797 28.738 -0.055 0.000 0.956 134 Q HN 0.613 nan 8.270 nan 0.000 0.483 135 K N -0.011 120.351 120.400 -0.062 0.000 2.334 135 K HA 0.049 4.369 4.320 -0.001 0.000 0.195 135 K C 0.381 176.959 176.600 -0.038 0.000 1.045 135 K CA 0.282 56.540 56.287 -0.049 0.000 1.004 135 K CB 0.623 33.089 32.500 -0.056 0.000 0.837 135 K HN 0.143 nan 8.250 nan 0.000 0.510 136 T N 3.108 117.638 114.554 -0.040 0.000 2.928 136 T HA 0.127 4.477 4.350 -0.001 0.000 0.305 136 T C -1.778 172.909 174.700 -0.022 0.000 1.035 136 T CA -1.250 60.833 62.100 -0.029 0.000 1.145 136 T CB 0.292 69.143 68.868 -0.028 0.000 0.963 136 T HN 0.036 nan 8.240 nan 0.000 0.545 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.011 0.000 0.726