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_G 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 0.000 176.094 176.300 -0.344 0.000 1.140 5 M CA 0.000 54.877 55.300 -0.704 0.000 0.988 5 M CB 0.000 32.024 32.600 -0.959 0.000 1.302 6 R N 3.119 123.474 120.500 -0.242 0.000 2.368 6 R HA 0.814 5.153 4.340 -0.001 0.000 0.302 6 R C -0.703 175.499 176.300 -0.163 0.000 1.002 6 R CA -0.413 55.599 56.100 -0.146 0.000 0.929 6 R CB 1.005 31.266 30.300 -0.065 0.000 1.073 6 R HN 0.623 nan 8.270 nan 0.000 0.464 7 V N 2.036 121.857 119.914 -0.156 0.000 2.788 7 V HA 0.360 4.479 4.120 -0.001 0.000 0.307 7 V C 1.966 178.002 176.094 -0.097 0.000 1.069 7 V CA 2.207 64.414 62.300 -0.154 0.000 1.173 7 V CB 1.006 32.751 31.823 -0.130 0.000 0.925 7 V HN 1.558 nan 8.190 nan 0.000 0.492 8 G N 3.052 111.802 108.800 -0.084 0.000 2.241 8 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.244 8 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.244 8 G C 0.190 175.093 174.900 0.004 0.000 0.998 8 G CA 0.166 45.248 45.100 -0.031 0.000 0.621 8 G HN 0.667 nan 8.290 nan 0.000 0.519 9 E N 1.705 121.902 120.200 -0.005 0.000 2.452 9 E HA 0.306 4.655 4.350 -0.001 0.000 0.261 9 E C 0.879 177.567 176.600 0.146 0.000 0.987 9 E CA 0.416 56.854 56.400 0.064 0.000 0.926 9 E CB 0.293 30.025 29.700 0.053 0.000 0.934 9 E HN 0.688 nan 8.360 nan 0.000 0.452 10 R N 2.483 123.087 120.500 0.173 0.000 2.837 10 R HA 0.601 4.940 4.340 -0.001 0.000 0.271 10 R C -1.202 175.253 176.300 0.259 0.000 0.993 10 R CA -0.808 55.428 56.100 0.227 0.000 0.931 10 R CB 1.231 31.620 30.300 0.149 0.000 1.206 10 R HN 0.404 nan 8.270 nan 0.000 0.474 11 F N 0.044 120.039 119.950 0.075 0.000 2.578 11 F HA 0.563 5.090 4.527 -0.001 0.000 0.311 11 F C -1.472 174.298 175.800 -0.050 0.000 1.094 11 F CA -0.300 57.697 58.000 -0.005 0.000 0.923 11 F CB 2.882 41.848 39.000 -0.058 0.000 1.230 11 F HN 0.599 nan 8.300 nan 0.000 0.450 12 T N 3.537 117.437 114.554 -1.089 0.000 2.893 12 T HA 0.407 4.757 4.350 -0.001 0.000 0.291 12 T C -2.016 172.098 174.700 -0.978 0.000 1.028 12 T CA -0.470 61.182 62.100 -0.747 0.000 0.995 12 T CB 1.165 69.823 68.868 -0.350 0.000 1.051 12 T HN 0.553 nan 8.240 nan 0.000 0.470 13 H N 1.650 120.369 119.070 -0.585 0.000 2.782 13 H HA 0.440 4.996 4.556 -0.001 0.000 0.347 13 H C -1.261 173.900 175.328 -0.278 0.000 1.038 13 H CA -0.800 54.995 56.048 -0.422 0.000 1.255 13 H CB 1.121 30.707 29.762 -0.294 0.000 1.623 13 H HN 0.533 nan 8.280 nan 0.000 0.525 14 D N 3.372 123.663 120.400 -0.183 0.000 2.342 14 D HA 0.290 4.930 4.640 -0.001 0.000 0.243 14 D C -0.855 175.354 176.300 -0.152 0.000 1.019 14 D CA -0.340 53.558 54.000 -0.169 0.000 0.864 14 D CB 2.425 43.141 40.800 -0.141 0.000 1.315 14 D HN 0.268 nan 8.370 nan 0.000 0.468 15 F N 1.367 121.123 119.950 -0.324 0.000 2.787 15 F HA 0.181 4.708 4.527 -0.001 0.000 0.340 15 F C -1.093 174.537 175.800 -0.284 0.000 1.232 15 F CA -0.731 57.078 58.000 -0.318 0.000 1.051 15 F CB 1.144 39.935 39.000 -0.349 0.000 1.330 15 F HN 0.044 nan 8.300 nan 0.000 0.522 16 V N 6.374 125.922 119.914 -0.610 0.000 2.493 16 V HA 0.050 4.169 4.120 -0.001 0.000 0.292 16 V C 0.148 175.727 176.094 -0.858 0.000 1.016 16 V CA -0.190 61.760 62.300 -0.583 0.000 1.097 16 V CB 0.663 32.239 31.823 -0.411 0.000 0.947 16 V HN 0.498 nan 8.190 nan 0.000 0.479 17 V N 9.634 129.214 119.914 -0.557 0.000 2.439 17 V HA 0.202 4.322 4.120 -0.001 0.000 0.271 17 V C -1.525 174.340 176.094 -0.383 0.000 1.040 17 V CA -0.949 61.051 62.300 -0.500 0.000 1.002 17 V CB 0.835 32.384 31.823 -0.458 0.000 1.000 17 V HN 0.792 nan 8.190 nan 0.000 0.477 18 P HA 0.387 nan 4.420 nan 0.000 0.283 18 P C -2.400 174.743 177.300 -0.263 0.000 1.278 18 P CA -2.157 60.756 63.100 -0.312 0.000 0.834 18 P CB 1.052 32.538 31.700 -0.357 0.000 1.150 19 P HA -0.162 nan 4.420 nan 0.000 0.216 19 P C 1.028 178.186 177.300 -0.237 0.000 1.150 19 P CA 1.850 64.909 63.100 -0.068 0.000 0.843 19 P CB -0.749 30.961 31.700 0.017 0.000 0.787 20 H N -3.305 115.501 119.070 -0.440 0.000 2.536 20 H HA 0.289 4.844 4.556 -0.001 0.000 0.276 20 H C 0.909 175.910 175.328 -0.544 0.000 1.019 20 H CA 0.097 55.614 56.048 -0.884 0.000 1.159 20 H CB -0.176 29.279 29.762 -0.511 0.000 1.373 20 H HN -0.181 nan 8.280 nan 0.000 0.584 21 K N 1.327 121.418 120.400 -0.515 0.000 2.440 21 K HA 0.112 4.432 4.320 -0.001 0.000 0.206 21 K C 0.227 176.921 176.600 0.156 0.000 1.025 21 K CA 0.169 56.181 56.287 -0.458 0.000 1.135 21 K CB 0.370 32.759 32.500 -0.185 0.000 0.856 21 K HN 0.603 nan 8.250 nan 0.000 0.502 22 T N -3.517 111.199 114.554 0.269 0.000 2.881 22 T HA 0.220 4.569 4.350 -0.001 0.000 0.278 22 T C 1.670 176.581 174.700 0.353 0.000 0.982 22 T CA -0.696 61.615 62.100 0.351 0.000 0.989 22 T CB 1.221 70.277 68.868 0.314 0.000 1.058 22 T HN -0.198 nan 8.240 nan 0.000 0.529 23 V N 1.896 121.906 119.914 0.160 0.000 2.278 23 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 23 V C 3.004 179.024 176.094 -0.123 0.000 1.062 23 V CA 2.546 64.779 62.300 -0.113 0.000 1.038 23 V CB -1.253 30.423 31.823 -0.244 0.000 0.646 23 V HN 0.980 nan 8.190 nan 0.000 0.447 24 R N -0.557 119.952 120.500 0.016 0.000 2.237 24 R HA -0.141 4.198 4.340 -0.001 0.000 0.219 24 R C 1.917 178.177 176.300 -0.067 0.000 1.080 24 R CA 1.667 57.761 56.100 -0.010 0.000 0.995 24 R CB -0.667 29.614 30.300 -0.031 0.000 0.875 24 R HN 0.590 nan 8.270 nan 0.000 0.462 25 H N 0.198 119.363 119.070 0.158 0.000 2.525 25 H HA 0.037 4.592 4.556 -0.001 0.000 0.275 25 H C 1.904 177.364 175.328 0.221 0.000 0.984 25 H CA 0.635 56.809 56.048 0.210 0.000 1.264 25 H CB 0.313 30.225 29.762 0.250 0.000 1.432 25 H HN 0.134 nan 8.280 nan 0.000 0.549 26 L N 0.289 121.633 121.223 0.202 0.000 1.994 26 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 26 L C 0.094 176.803 176.870 -0.269 0.000 1.071 26 L CA 1.756 56.477 54.840 -0.197 0.000 0.745 26 L CB -0.273 41.495 42.059 -0.486 0.000 0.892 26 L HN 0.050 nan 8.230 nan 0.000 0.431 27 Y N -0.654 119.649 120.300 0.006 0.000 2.863 27 Y HA 0.333 4.882 4.550 -0.001 0.000 0.348 27 Y C -1.736 174.211 175.900 0.078 0.000 1.028 27 Y CA -2.191 55.951 58.100 0.071 0.000 1.213 27 Y CB 0.512 39.060 38.460 0.148 0.000 1.120 27 Y HN 0.126 nan 8.280 nan 0.000 0.598 28 P HA -0.177 nan 4.420 nan 0.000 0.226 28 P C 0.903 178.261 177.300 0.097 0.000 1.146 28 P CA 1.249 64.395 63.100 0.077 0.000 0.773 28 P CB 0.367 32.100 31.700 0.054 0.000 0.772 29 E N -0.850 119.435 120.200 0.142 0.000 2.445 29 E HA 0.047 4.396 4.350 -0.001 0.000 0.189 29 E C 0.037 176.689 176.600 0.086 0.000 1.069 29 E CA 0.066 56.531 56.400 0.108 0.000 0.871 29 E CB -0.269 29.499 29.700 0.114 0.000 0.991 29 E HN 0.020 nan 8.360 nan 0.000 0.481 30 S N 2.331 118.098 115.700 0.111 0.000 2.423 30 S HA 0.304 4.774 4.470 -0.001 0.000 0.317 30 S C -1.823 172.773 174.600 -0.007 0.000 1.065 30 S CA -1.656 56.547 58.200 0.005 0.000 1.111 30 S CB 1.355 64.541 63.200 -0.023 0.000 0.968 30 S HN -0.148 nan 8.310 nan 0.000 0.474 31 P HA -0.016 nan 4.420 nan 0.000 0.221 31 P C 0.731 178.020 177.300 -0.018 0.000 1.150 31 P CA 0.884 63.978 63.100 -0.010 0.000 0.800 31 P CB 0.162 31.852 31.700 -0.018 0.000 0.787 32 E N -1.317 118.810 120.200 -0.121 0.000 2.204 32 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 32 E C 1.265 177.839 176.600 -0.043 0.000 0.989 32 E CA 1.019 57.331 56.400 -0.146 0.000 0.824 32 E CB -0.738 28.775 29.700 -0.312 0.000 0.756 32 E HN 0.275 nan 8.360 nan 0.000 0.477 33 F N -0.333 119.600 119.950 -0.029 0.000 2.714 33 F HA 0.358 4.884 4.527 -0.001 0.000 0.294 33 F C 2.040 177.880 175.800 0.068 0.000 1.120 33 F CA -0.068 57.851 58.000 -0.135 0.000 1.398 33 F CB -0.697 38.120 39.000 -0.304 0.000 1.120 33 F HN -0.021 nan 8.300 nan 0.000 0.589 34 A N 0.135 123.093 122.820 0.230 0.000 1.997 34 A HA -0.229 4.091 4.320 -0.001 0.000 0.221 34 A C 1.765 179.457 177.584 0.179 0.000 1.172 34 A CA 1.940 54.070 52.037 0.155 0.000 0.645 34 A CB -0.661 18.395 19.000 0.094 0.000 0.813 34 A HN 0.458 nan 8.150 nan 0.000 0.454 35 E N -1.755 118.592 120.200 0.245 0.000 2.496 35 E HA 0.221 4.571 4.350 -0.001 0.000 0.200 35 E C -0.889 175.875 176.600 0.272 0.000 1.016 35 E CA -0.667 55.859 56.400 0.210 0.000 0.962 35 E CB 0.157 29.937 29.700 0.133 0.000 1.071 35 E HN 0.520 nan 8.360 nan 0.000 0.457 36 F N 2.003 122.021 119.950 0.113 0.000 2.444 36 F HA 0.155 4.682 4.527 -0.000 0.000 0.331 36 F C -1.543 174.301 175.800 0.072 0.000 1.167 36 F CA -2.345 55.714 58.000 0.099 0.000 1.262 36 F CB -0.128 38.936 39.000 0.106 0.000 1.196 36 F HN -0.076 nan 8.300 nan 0.000 0.583 37 P HA -0.084 nan 4.420 nan 0.000 0.264 37 P C -0.472 176.931 177.300 0.172 0.000 1.173 37 P CA 0.277 63.448 63.100 0.118 0.000 0.761 37 P CB 0.345 32.085 31.700 0.067 0.000 0.794 38 E N 1.865 122.149 120.200 0.139 0.000 2.467 38 E HA 0.091 4.440 4.350 -0.001 0.000 0.321 38 E C 0.155 176.847 176.600 0.153 0.000 1.388 38 E CA 0.085 56.577 56.400 0.154 0.000 1.508 38 E CB -0.439 29.337 29.700 0.126 0.000 1.250 38 E HN 0.242 nan 8.360 nan 0.000 0.500 39 V N -1.695 118.326 119.914 0.178 0.000 2.919 39 V HA 0.444 4.564 4.120 -0.001 0.000 0.316 39 V C 0.109 176.374 176.094 0.285 0.000 1.077 39 V CA -1.317 61.103 62.300 0.200 0.000 0.977 39 V CB 1.403 33.321 31.823 0.157 0.000 1.039 39 V HN 0.107 nan 8.190 nan 0.000 0.441 40 F N 3.349 123.384 119.950 0.142 0.000 2.593 40 F HA 0.497 5.024 4.527 -0.001 0.000 0.393 40 F C 0.889 176.847 175.800 0.263 0.000 1.037 40 F CA 0.164 58.279 58.000 0.192 0.000 1.195 40 F CB -0.274 38.833 39.000 0.179 0.000 1.034 40 F HN 0.992 nan 8.300 nan 0.000 0.552 41 A N 5.156 127.982 122.820 0.011 0.000 2.407 41 A HA 0.256 4.575 4.320 -0.001 0.000 0.248 41 A C 1.347 178.805 177.584 -0.211 0.000 1.082 41 A CA 0.201 52.191 52.037 -0.077 0.000 0.785 41 A CB 0.119 19.040 19.000 -0.131 0.000 1.020 41 A HN 0.907 nan 8.150 nan 0.000 0.489 42 T N 2.426 116.961 114.554 -0.032 0.000 2.720 42 T HA -0.148 4.201 4.350 -0.001 0.000 0.268 42 T C 2.049 176.604 174.700 -0.242 0.000 1.037 42 T CA 2.200 64.276 62.100 -0.040 0.000 1.144 42 T CB -0.440 68.501 68.868 0.121 0.000 0.864 42 T HN 0.932 nan 8.240 nan 0.000 0.444 43 G N 0.272 108.892 108.800 -0.301 0.000 2.432 43 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.219 43 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.219 43 G C 1.175 175.831 174.900 -0.406 0.000 1.135 43 G CA 0.382 45.265 45.100 -0.361 0.000 0.767 43 G HN 0.442 nan 8.290 nan 0.000 0.550 44 F N -0.059 119.673 119.950 -0.364 0.000 2.293 44 F HA 0.243 4.770 4.527 -0.001 0.000 0.297 44 F C 2.631 178.163 175.800 -0.447 0.000 1.089 44 F CA 0.792 58.557 58.000 -0.392 0.000 1.377 44 F CB -0.330 38.411 39.000 -0.432 0.000 1.051 44 F HN 0.089 nan 8.300 nan 0.000 0.511 45 M N -0.489 118.799 119.600 -0.521 0.000 2.159 45 M HA -0.156 4.324 4.480 -0.001 0.000 0.263 45 M C 1.896 178.110 176.300 -0.144 0.000 1.063 45 M CA 1.390 56.523 55.300 -0.279 0.000 1.110 45 M CB -0.179 32.186 32.600 -0.391 0.000 1.374 45 M HN 0.006 nan 8.290 nan 0.000 0.411 46 V N 0.561 120.366 119.914 -0.182 0.000 2.261 46 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 46 V C 2.642 178.658 176.094 -0.130 0.000 1.047 46 V CA 2.196 64.405 62.300 -0.151 0.000 1.015 46 V CB -1.655 30.081 31.823 -0.145 0.000 0.642 46 V HN 0.720 nan 8.190 nan 0.000 0.446 47 G N -0.337 108.409 108.800 -0.090 0.000 2.469 47 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 47 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 47 G C 1.582 176.528 174.900 0.077 0.000 1.150 47 G CA 1.284 46.367 45.100 -0.028 0.000 0.763 47 G HN 0.426 nan 8.290 nan 0.000 0.561 48 L N 0.250 121.536 121.223 0.104 0.000 2.056 48 L HA 0.124 4.464 4.340 -0.001 0.000 0.207 48 L C 2.907 179.876 176.870 0.164 0.000 1.078 48 L CA 1.570 56.514 54.840 0.172 0.000 0.749 48 L CB -0.389 41.708 42.059 0.064 0.000 0.901 48 L HN 0.256 nan 8.230 nan 0.000 0.433 49 M N -0.991 118.629 119.600 0.033 0.000 2.080 49 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 49 M C 2.143 178.364 176.300 -0.132 0.000 1.068 49 M CA 1.956 57.228 55.300 -0.046 0.000 1.109 49 M CB -0.465 32.081 32.600 -0.090 0.000 1.342 49 M HN 0.260 nan 8.290 nan 0.000 0.405 50 E N -0.723 119.346 120.200 -0.218 0.000 2.077 50 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 50 E C 1.746 178.315 176.600 -0.052 0.000 0.989 50 E CA 1.183 57.397 56.400 -0.310 0.000 0.800 50 E CB -0.276 29.236 29.700 -0.313 0.000 0.746 50 E HN 0.587 nan 8.360 nan 0.000 0.452 51 W N 1.704 122.917 121.300 -0.144 0.000 2.338 51 W HA -0.165 4.494 4.660 -0.000 0.000 0.304 51 W C 2.251 178.666 176.519 -0.173 0.000 1.212 51 W CA 1.739 59.047 57.345 -0.061 0.000 1.264 51 W CB -0.713 28.800 29.460 0.089 0.000 1.142 51 W HN 0.018 nan 8.180 nan 0.000 0.512 52 A N -0.588 122.132 122.820 -0.168 0.000 1.933 52 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 52 A C 2.178 179.496 177.584 -0.444 0.000 1.175 52 A CA 1.997 53.731 52.037 -0.506 0.000 0.628 52 A CB -1.363 17.404 19.000 -0.388 0.000 0.814 52 A HN 0.321 nan 8.150 nan 0.000 0.444 53 C N -1.460 117.537 119.300 -0.505 0.000 2.466 53 C HA 0.004 4.463 4.460 -0.001 0.000 0.278 53 C C 2.709 177.372 174.990 -0.545 0.000 1.288 53 C CA 0.755 59.205 59.018 -0.947 0.000 1.722 53 C CB -1.109 26.005 27.740 -1.043 0.000 2.017 53 C HN 0.451 nan 8.230 nan 0.000 0.488 54 V N 1.135 120.899 119.914 -0.250 0.000 2.332 54 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 54 V C 2.591 178.602 176.094 -0.138 0.000 1.055 54 V CA 1.946 64.185 62.300 -0.101 0.000 1.038 54 V CB -0.673 31.151 31.823 0.001 0.000 0.651 54 V HN 0.513 nan 8.190 nan 0.000 0.450 55 R N -0.187 120.163 120.500 -0.249 0.000 2.073 55 R HA -0.037 4.302 4.340 -0.001 0.000 0.229 55 R C 2.454 178.450 176.300 -0.506 0.000 1.120 55 R CA 1.314 57.179 56.100 -0.392 0.000 0.967 55 R CB -0.554 29.372 30.300 -0.624 0.000 0.862 55 R HN 0.532 nan 8.270 nan 0.000 0.436 56 A N 1.805 124.266 122.820 -0.599 0.000 1.933 56 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 56 A C 2.193 179.831 177.584 0.089 0.000 1.175 56 A CA 1.739 53.615 52.037 -0.268 0.000 0.628 56 A CB -0.474 18.452 19.000 -0.122 0.000 0.814 56 A HN 0.428 nan 8.150 nan 0.000 0.444 57 M N -2.124 117.530 119.600 0.092 0.000 2.476 57 M HA 0.329 4.808 4.480 -0.001 0.000 0.262 57 M C 2.033 178.472 176.300 0.232 0.000 1.111 57 M CA 1.082 56.552 55.300 0.282 0.000 1.127 57 M CB -0.470 32.307 32.600 0.295 0.000 1.376 57 M HN 0.192 nan 8.290 nan 0.000 0.465 58 A N 2.322 125.184 122.820 0.070 0.000 1.909 58 A HA -0.173 4.147 4.320 -0.001 0.000 0.221 58 A C -0.145 177.437 177.584 -0.005 0.000 1.223 58 A CA 2.284 54.332 52.037 0.018 0.000 0.658 58 A CB -2.346 16.631 19.000 -0.038 0.000 0.831 58 A HN 0.497 nan 8.150 nan 0.000 0.462 59 P HA -0.116 nan 4.420 nan 0.000 0.223 59 P C 0.366 177.434 177.300 -0.387 0.000 1.144 59 P CA 1.086 64.018 63.100 -0.281 0.000 0.783 59 P CB -0.165 31.255 31.700 -0.467 0.000 0.771 60 Y N -1.994 118.315 120.300 0.015 0.000 2.458 60 Y HA 0.202 4.752 4.550 -0.001 0.000 0.256 60 Y C 1.131 177.040 175.900 0.015 0.000 1.159 60 Y CA -0.384 57.727 58.100 0.019 0.000 1.261 60 Y CB -0.272 38.206 38.460 0.031 0.000 1.119 60 Y HN -0.157 nan 8.280 nan 0.000 0.524 61 L N 0.992 122.281 121.223 0.109 0.000 2.350 61 L HA 0.205 4.544 4.340 -0.001 0.000 0.275 61 L C 0.380 177.272 176.870 0.037 0.000 1.099 61 L CA -0.655 54.228 54.840 0.071 0.000 0.808 61 L CB 0.669 42.760 42.059 0.052 0.000 1.149 61 L HN 0.058 nan 8.230 nan 0.000 0.442 62 E N 2.456 122.676 120.200 0.034 0.000 2.374 62 E HA 0.214 4.564 4.350 -0.001 0.000 0.260 62 E C -2.203 174.406 176.600 0.015 0.000 1.101 62 E CA -1.893 54.519 56.400 0.020 0.000 0.907 62 E CB 0.057 29.770 29.700 0.022 0.000 1.014 62 E HN 0.260 nan 8.360 nan 0.000 0.427 63 P HA -0.124 nan 4.420 nan 0.000 0.257 63 P C 0.728 178.037 177.300 0.015 0.000 1.153 63 P CA 1.618 64.724 63.100 0.010 0.000 0.762 63 P CB 0.007 31.711 31.700 0.008 0.000 0.743 64 G N 2.254 111.065 108.800 0.017 0.000 2.199 64 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.254 64 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.254 64 G C 0.089 175.003 174.900 0.024 0.000 0.982 64 G CA -0.222 44.891 45.100 0.022 0.000 0.632 64 G HN 0.548 nan 8.290 nan 0.000 0.529 65 E N 0.221 120.433 120.200 0.021 0.000 2.277 65 E HA 0.572 4.922 4.350 -0.001 0.000 0.274 65 E C 0.761 177.369 176.600 0.012 0.000 1.022 65 E CA 0.207 56.617 56.400 0.018 0.000 0.853 65 E CB 1.378 31.091 29.700 0.022 0.000 1.086 65 E HN 0.469 nan 8.360 nan 0.000 0.397 66 G N 0.451 109.250 108.800 -0.002 0.000 3.058 66 G HA2 0.603 4.562 3.960 -0.001 0.000 0.282 66 G HA3 0.603 4.562 3.960 -0.001 0.000 0.282 66 G C -1.142 173.735 174.900 -0.038 0.000 1.248 66 G CA -0.344 44.747 45.100 -0.015 0.000 0.822 66 G HN 0.544 nan 8.290 nan 0.000 0.579 67 S N -1.461 114.201 115.700 -0.063 0.000 2.565 67 S HA 0.747 5.217 4.470 -0.001 0.000 0.269 67 S C -1.490 173.039 174.600 -0.118 0.000 1.153 67 S CA -0.779 57.373 58.200 -0.080 0.000 0.835 67 S CB 1.498 64.689 63.200 -0.014 0.000 1.122 67 S HN 0.705 nan 8.310 nan 0.000 0.462 68 L N 1.199 122.339 121.223 -0.138 0.000 2.370 68 L HA 0.721 5.061 4.340 -0.001 0.000 0.266 68 L C 0.721 177.566 176.870 -0.042 0.000 1.002 68 L CA -1.060 53.708 54.840 -0.119 0.000 0.818 68 L CB 2.060 43.982 42.059 -0.228 0.000 1.325 68 L HN 1.049 nan 8.230 nan 0.000 0.418 69 G N -0.269 108.557 108.800 0.043 0.000 2.334 69 G HA2 0.309 4.268 3.960 -0.001 0.000 0.261 69 G HA3 0.309 4.268 3.960 -0.001 0.000 0.261 69 G C 0.775 175.700 174.900 0.041 0.000 1.257 69 G CA 0.149 45.321 45.100 0.121 0.000 0.935 69 G HN 0.791 nan 8.290 nan 0.000 0.480 70 T N -1.226 113.314 114.554 -0.024 0.000 3.022 70 T HA 0.591 4.941 4.350 -0.001 0.000 0.250 70 T C 0.661 175.371 174.700 0.015 0.000 1.060 70 T CA 0.587 62.682 62.100 -0.009 0.000 1.013 70 T CB 0.433 69.281 68.868 -0.033 0.000 0.982 70 T HN 1.474 nan 8.240 nan 0.000 0.508 71 A N 0.376 123.217 122.820 0.035 0.000 2.583 71 A HA 0.694 5.013 4.320 -0.001 0.000 0.298 71 A C -2.114 175.573 177.584 0.170 0.000 1.055 71 A CA -0.868 51.214 52.037 0.074 0.000 0.714 71 A CB 1.050 20.071 19.000 0.035 0.000 1.277 71 A HN 0.370 nan 8.150 nan 0.000 0.406 72 I N 0.832 121.492 120.570 0.150 0.000 2.569 72 I HA 0.748 4.917 4.170 -0.001 0.000 0.290 72 I C -1.118 175.052 176.117 0.089 0.000 1.088 72 I CA -0.325 61.069 61.300 0.157 0.000 1.047 72 I CB 1.884 39.947 38.000 0.105 0.000 1.237 72 I HN 1.037 nan 8.210 nan 0.000 0.421 73 C N 8.738 128.089 119.300 0.085 0.000 2.919 73 C HA 0.802 5.261 4.460 -0.001 0.000 0.337 73 C C -1.158 173.868 174.990 0.060 0.000 1.039 73 C CA -0.237 58.819 59.018 0.064 0.000 1.373 73 C CB -0.421 27.356 27.740 0.061 0.000 1.843 73 C HN 0.728 nan 8.230 nan 0.000 0.493 74 V N 3.387 123.331 119.914 0.049 0.000 2.962 74 V HA 0.906 5.026 4.120 -0.001 0.000 0.313 74 V C 0.050 176.180 176.094 0.060 0.000 1.099 74 V CA -0.288 62.039 62.300 0.046 0.000 0.971 74 V CB 1.647 33.481 31.823 0.017 0.000 1.028 74 V HN 0.768 nan 8.190 nan 0.000 0.430 75 T N -0.292 114.305 114.554 0.071 0.000 2.918 75 T HA 0.571 4.921 4.350 -0.001 0.000 0.283 75 T C -0.429 174.364 174.700 0.155 0.000 1.001 75 T CA -0.252 61.908 62.100 0.099 0.000 1.041 75 T CB 0.980 69.900 68.868 0.087 0.000 1.028 75 T HN 1.117 nan 8.240 nan 0.000 0.511 76 H N 0.717 119.814 119.070 0.045 0.000 3.036 76 H HA 0.367 4.922 4.556 -0.001 0.000 0.295 76 H C 0.288 175.650 175.328 0.057 0.000 1.124 76 H CA -0.659 55.420 56.048 0.053 0.000 1.507 76 H CB 0.881 30.666 29.762 0.038 0.000 1.591 76 H HN 0.914 nan 8.280 nan 0.000 0.510 77 T N 1.048 115.724 114.554 0.203 0.000 3.040 77 T HA 0.539 4.889 4.350 -0.001 0.000 0.266 77 T C 0.340 175.086 174.700 0.076 0.000 1.005 77 T CA 0.119 62.279 62.100 0.100 0.000 0.906 77 T CB 0.711 69.638 68.868 0.097 0.000 1.082 77 T HN 0.422 nan 8.240 nan 0.000 0.531 78 A N 0.594 123.475 122.820 0.102 0.000 2.549 78 A HA 0.897 5.217 4.320 -0.001 0.000 0.297 78 A C -0.594 177.036 177.584 0.076 0.000 1.061 78 A CA -0.700 51.381 52.037 0.075 0.000 0.690 78 A CB 1.166 20.222 19.000 0.094 0.000 1.287 78 A HN 0.675 nan 8.150 nan 0.000 0.402 79 A N 0.567 123.416 122.820 0.049 0.000 2.293 79 A HA 0.787 5.107 4.320 -0.001 0.000 0.302 79 A C 0.025 177.683 177.584 0.124 0.000 1.119 79 A CA -0.236 51.843 52.037 0.069 0.000 0.823 79 A CB 0.390 19.412 19.000 0.036 0.000 1.097 79 A HN 0.977 nan 8.150 nan 0.000 0.491 80 T N 4.306 118.971 114.554 0.186 0.000 2.864 80 T HA 0.542 4.891 4.350 -0.001 0.000 0.299 80 T C -2.810 171.967 174.700 0.128 0.000 1.011 80 T CA -0.874 61.314 62.100 0.146 0.000 0.975 80 T CB 1.441 70.397 68.868 0.146 0.000 0.962 80 T HN 0.573 nan 8.240 nan 0.000 0.448 81 P HA 0.336 nan 4.420 nan 0.000 0.274 81 P C -2.829 174.471 177.300 -0.000 0.000 1.237 81 P CA -1.844 61.286 63.100 0.050 0.000 0.793 81 P CB -0.319 31.400 31.700 0.032 0.000 0.977 82 P HA 0.108 nan 4.420 nan 0.000 0.266 82 P C 1.060 178.308 177.300 -0.086 0.000 1.195 82 P CA 1.165 64.223 63.100 -0.069 0.000 0.768 82 P CB -0.085 31.586 31.700 -0.047 0.000 0.838 83 G N 1.147 109.863 108.800 -0.139 0.000 2.254 83 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.225 83 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.225 83 G C -0.010 174.814 174.900 -0.126 0.000 1.003 83 G CA -0.392 44.633 45.100 -0.126 0.000 0.622 83 G HN 0.455 nan 8.290 nan 0.000 0.507 84 L N 1.934 123.085 121.223 -0.120 0.000 2.452 84 L HA 0.456 4.795 4.340 -0.001 0.000 0.267 84 L C 0.690 177.460 176.870 -0.167 0.000 1.188 84 L CA -0.004 54.769 54.840 -0.112 0.000 0.821 84 L CB 0.814 42.828 42.059 -0.075 0.000 1.102 84 L HN 0.132 nan 8.230 nan 0.000 0.470 85 T N 1.850 116.322 114.554 -0.137 0.000 2.743 85 T HA 0.297 4.647 4.350 -0.001 0.000 0.293 85 T C -0.050 174.555 174.700 -0.159 0.000 0.945 85 T CA -0.476 61.526 62.100 -0.164 0.000 1.030 85 T CB 1.117 69.907 68.868 -0.130 0.000 0.912 85 T HN 0.190 nan 8.240 nan 0.000 0.483 86 V N 4.629 124.433 119.914 -0.184 0.000 2.406 86 V HA 0.272 4.391 4.120 -0.001 0.000 0.272 86 V C 0.656 176.636 176.094 -0.189 0.000 1.043 86 V CA -0.447 61.745 62.300 -0.180 0.000 0.915 86 V CB 1.110 32.824 31.823 -0.181 0.000 0.988 86 V HN 0.927 nan 8.190 nan 0.000 0.466 87 T N 5.312 119.666 114.554 -0.332 0.000 2.749 87 T HA 0.514 4.863 4.350 -0.001 0.000 0.287 87 T C -0.192 174.354 174.700 -0.257 0.000 0.970 87 T CA -0.239 61.659 62.100 -0.335 0.000 0.980 87 T CB 1.277 69.858 68.868 -0.478 0.000 0.924 87 T HN 0.356 nan 8.240 nan 0.000 0.456 88 V N 3.827 123.674 119.914 -0.113 0.000 2.547 88 V HA 0.585 4.704 4.120 -0.001 0.000 0.299 88 V C 0.263 176.313 176.094 -0.073 0.000 1.040 88 V CA -0.674 61.596 62.300 -0.051 0.000 0.913 88 V CB 2.046 33.885 31.823 0.026 0.000 0.992 88 V HN 0.911 nan 8.190 nan 0.000 0.449 89 T N 3.621 118.155 114.554 -0.032 0.000 2.841 89 T HA 0.702 5.051 4.350 -0.001 0.000 0.285 89 T C -0.295 174.432 174.700 0.045 0.000 0.991 89 T CA -0.319 61.770 62.100 -0.019 0.000 0.966 89 T CB 1.574 70.450 68.868 0.014 0.000 0.962 89 T HN 0.923 nan 8.240 nan 0.000 0.438 90 A N 2.995 125.862 122.820 0.078 0.000 2.303 90 A HA 0.730 5.049 4.320 -0.001 0.000 0.320 90 A C -0.307 177.499 177.584 0.370 0.000 1.192 90 A CA -0.707 51.444 52.037 0.189 0.000 0.821 90 A CB 0.771 19.760 19.000 -0.017 0.000 1.188 90 A HN 0.827 nan 8.150 nan 0.000 0.492 91 E N 2.685 123.131 120.200 0.411 0.000 2.191 91 E HA 0.462 4.812 4.350 -0.001 0.000 0.263 91 E C -1.283 175.433 176.600 0.192 0.000 0.881 91 E CA -0.753 55.824 56.400 0.295 0.000 0.757 91 E CB 1.162 30.947 29.700 0.142 0.000 1.147 91 E HN 0.599 nan 8.360 nan 0.000 0.414 92 L N 4.937 126.100 121.223 -0.101 0.000 2.455 92 L HA 0.181 4.520 4.340 -0.001 0.000 0.272 92 L C 0.712 177.383 176.870 -0.333 0.000 1.174 92 L CA 0.524 54.970 54.840 -0.657 0.000 0.869 92 L CB 0.537 42.108 42.059 -0.814 0.000 1.130 92 L HN 0.663 nan 8.230 nan 0.000 0.474 93 R N 1.701 122.005 120.500 -0.328 0.000 2.191 93 R HA 0.320 4.659 4.340 -0.001 0.000 0.196 93 R C -0.159 176.026 176.300 -0.191 0.000 0.991 93 R CA 0.802 56.793 56.100 -0.182 0.000 1.075 93 R CB -0.050 30.188 30.300 -0.103 0.000 1.040 93 R HN 0.799 nan 8.270 nan 0.000 0.526 94 S N -0.840 114.709 115.700 -0.253 0.000 2.550 94 S HA 0.628 5.098 4.470 -0.001 0.000 0.270 94 S C -0.810 173.640 174.600 -0.249 0.000 1.145 94 S CA -0.863 57.214 58.200 -0.205 0.000 0.852 94 S CB 2.580 65.697 63.200 -0.139 0.000 1.119 94 S HN -0.155 nan 8.310 nan 0.000 0.465 95 V N -0.485 119.312 119.914 -0.194 0.000 2.569 95 V HA 0.927 5.047 4.120 -0.001 0.000 0.301 95 V C -0.229 175.794 176.094 -0.119 0.000 1.044 95 V CA -0.243 61.949 62.300 -0.180 0.000 0.874 95 V CB 0.723 32.431 31.823 -0.191 0.000 1.002 95 V HN 1.293 nan 8.190 nan 0.000 0.424 96 E N 2.419 122.560 120.200 -0.098 0.000 2.460 96 E HA 0.670 5.019 4.350 -0.001 0.000 0.249 96 E C 0.673 177.240 176.600 -0.054 0.000 0.962 96 E CA 0.352 56.710 56.400 -0.069 0.000 0.787 96 E CB 1.094 30.756 29.700 -0.063 0.000 1.341 96 E HN 2.137 nan 8.360 nan 0.000 0.407 97 G N 1.016 109.789 108.800 -0.046 0.000 2.574 97 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.301 97 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.301 97 G C 1.479 176.358 174.900 -0.035 0.000 1.166 97 G CA 1.984 47.064 45.100 -0.034 0.000 0.971 97 G HN 1.871 nan 8.290 nan 0.000 0.542 98 R N 0.677 121.159 120.500 -0.030 0.000 2.359 98 R HA 0.738 5.077 4.340 -0.001 0.000 0.231 98 R C 1.341 177.619 176.300 -0.036 0.000 0.913 98 R CA 2.055 58.139 56.100 -0.027 0.000 1.075 98 R CB -0.769 29.520 30.300 -0.019 0.000 1.087 98 R HN 1.899 nan 8.270 nan 0.000 0.515 99 R N 0.581 121.051 120.500 -0.049 0.000 2.295 99 R HA 0.752 5.091 4.340 -0.001 0.000 0.324 99 R C -0.831 175.414 176.300 -0.091 0.000 0.968 99 R CA -0.544 55.520 56.100 -0.060 0.000 0.837 99 R CB 0.265 30.531 30.300 -0.056 0.000 1.133 99 R HN 0.275 nan 8.270 nan 0.000 0.450 100 L N 0.968 122.137 121.223 -0.091 0.000 2.334 100 L HA 0.695 5.035 4.340 -0.001 0.000 0.276 100 L C 0.477 177.227 176.870 -0.201 0.000 1.014 100 L CA -0.539 54.191 54.840 -0.183 0.000 0.815 100 L CB 2.502 44.484 42.059 -0.129 0.000 1.268 100 L HN 0.680 nan 8.230 nan 0.000 0.428 101 S N 1.773 117.269 115.700 -0.341 0.000 2.605 101 S HA 0.661 5.131 4.470 -0.001 0.000 0.308 101 S C -1.751 172.644 174.600 -0.343 0.000 1.113 101 S CA -0.490 57.580 58.200 -0.218 0.000 1.049 101 S CB 0.450 63.572 63.200 -0.130 0.000 1.001 101 S HN 0.394 nan 8.310 nan 0.000 0.480 102 W N 3.411 124.702 121.300 -0.016 0.000 2.573 102 W HA 0.556 5.216 4.660 -0.001 0.000 0.326 102 W C 0.453 176.997 176.519 0.041 0.000 1.049 102 W CA -0.915 56.444 57.345 0.024 0.000 1.220 102 W CB 0.925 30.426 29.460 0.068 0.000 1.373 102 W HN 0.456 nan 8.180 nan 0.000 0.507 103 R N 2.808 123.454 120.500 0.244 0.000 2.234 103 R HA 0.441 4.781 4.340 -0.001 0.000 0.324 103 R C -0.622 175.809 176.300 0.217 0.000 1.054 103 R CA -0.319 55.891 56.100 0.183 0.000 0.912 103 R CB 0.493 30.861 30.300 0.114 0.000 1.030 103 R HN 0.508 nan 8.270 nan 0.000 0.455 104 V N 1.075 121.093 119.914 0.172 0.000 2.581 104 V HA 0.752 4.872 4.120 -0.001 0.000 0.303 104 V C -0.367 175.779 176.094 0.088 0.000 1.041 104 V CA -0.741 61.632 62.300 0.123 0.000 0.907 104 V CB 1.780 33.659 31.823 0.094 0.000 0.994 104 V HN 0.867 nan 8.190 nan 0.000 0.442 105 S N 1.801 117.545 115.700 0.072 0.000 2.618 105 S HA 1.010 5.480 4.470 -0.001 0.000 0.277 105 S C -0.480 174.154 174.600 0.056 0.000 1.138 105 S CA -0.338 57.905 58.200 0.071 0.000 0.844 105 S CB 1.865 65.117 63.200 0.087 0.000 1.127 105 S HN 2.277 nan 8.310 nan 0.000 0.474 106 A N 1.371 124.233 122.820 0.070 0.000 2.574 106 A HA 0.843 5.163 4.320 -0.001 0.000 0.297 106 A C -1.019 176.621 177.584 0.093 0.000 1.062 106 A CA -0.801 51.254 52.037 0.030 0.000 0.686 106 A CB 1.250 20.266 19.000 0.026 0.000 1.285 106 A HN 1.334 nan 8.150 nan 0.000 0.403 107 H N 0.251 119.343 119.070 0.037 0.000 2.961 107 H HA 0.537 5.093 4.556 -0.001 0.000 0.371 107 H C -1.482 173.856 175.328 0.017 0.000 1.190 107 H CA -0.276 55.793 56.048 0.035 0.000 1.138 107 H CB 1.907 31.683 29.762 0.023 0.000 1.816 107 H HN 0.543 nan 8.280 nan 0.000 0.551 108 D N 0.230 120.703 120.400 0.121 0.000 2.388 108 D HA 0.175 4.814 4.640 -0.001 0.000 0.221 108 D C 1.487 177.842 176.300 0.091 0.000 1.133 108 D CA 0.236 54.257 54.000 0.035 0.000 0.831 108 D CB 0.005 40.821 40.800 0.027 0.000 0.962 108 D HN 1.028 nan 8.370 nan 0.000 0.502 109 G N -0.697 108.273 108.800 0.283 0.000 2.205 109 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.261 109 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.261 109 G C 0.895 175.850 174.900 0.091 0.000 0.980 109 G CA 0.466 45.693 45.100 0.211 0.000 0.632 109 G HN 0.363 nan 8.290 nan 0.000 0.533 110 V N -0.231 119.733 119.914 0.083 0.000 2.854 110 V HA 0.298 4.418 4.120 -0.001 0.000 0.236 110 V C 0.774 176.893 176.094 0.041 0.000 1.157 110 V CA 1.494 63.820 62.300 0.043 0.000 1.187 110 V CB 0.253 32.097 31.823 0.035 0.000 0.949 110 V HN 0.342 nan 8.190 nan 0.000 0.488 111 D N 0.194 120.638 120.400 0.074 0.000 2.433 111 D HA 0.332 4.971 4.640 -0.001 0.000 0.236 111 D C -0.742 175.635 176.300 0.128 0.000 1.026 111 D CA -0.520 53.524 54.000 0.074 0.000 0.884 111 D CB 1.520 42.367 40.800 0.079 0.000 1.384 111 D HN 0.137 nan 8.370 nan 0.000 0.477 112 E N 1.219 121.484 120.200 0.107 0.000 2.417 112 E HA 0.066 4.415 4.350 -0.001 0.000 0.261 112 E C 1.032 177.721 176.600 0.148 0.000 1.000 112 E CA 0.140 56.627 56.400 0.145 0.000 0.919 112 E CB 0.936 30.693 29.700 0.095 0.000 0.955 112 E HN 0.475 nan 8.360 nan 0.000 0.455 113 I N -0.626 120.048 120.570 0.174 0.000 4.035 113 I HA 0.375 4.544 4.170 -0.001 0.000 0.321 113 I C 0.811 177.067 176.117 0.232 0.000 1.289 113 I CA -0.075 61.355 61.300 0.217 0.000 1.236 113 I CB 0.787 38.942 38.000 0.259 0.000 1.076 113 I HN 0.371 nan 8.210 nan 0.000 0.418 114 G N 0.421 109.308 108.800 0.144 0.000 2.387 114 G HA2 0.521 4.480 3.960 -0.001 0.000 0.294 114 G HA3 0.521 4.480 3.960 -0.001 0.000 0.294 114 G C -1.322 173.622 174.900 0.074 0.000 1.509 114 G CA 0.069 45.230 45.100 0.101 0.000 0.806 114 G HN 0.535 nan 8.290 nan 0.000 0.546 115 S N -1.249 114.490 115.700 0.065 0.000 2.627 115 S HA 1.002 5.472 4.470 -0.001 0.000 0.268 115 S C 0.001 174.639 174.600 0.063 0.000 1.130 115 S CA 0.510 58.748 58.200 0.064 0.000 0.819 115 S CB 1.367 64.609 63.200 0.071 0.000 1.100 115 S HN 2.855 nan 8.310 nan 0.000 0.465 116 G N 0.526 109.368 108.800 0.071 0.000 2.441 116 G HA2 0.518 4.477 3.960 -0.001 0.000 0.222 116 G HA3 0.518 4.477 3.960 -0.001 0.000 0.222 116 G C -0.708 174.250 174.900 0.097 0.000 1.254 116 G CA 0.322 45.467 45.100 0.074 0.000 0.959 116 G HN 2.021 nan 8.290 nan 0.000 0.474 117 T N -2.359 112.261 114.554 0.110 0.000 2.906 117 T HA 0.763 5.112 4.350 -0.001 0.000 0.295 117 T C -0.995 173.835 174.700 0.217 0.000 1.075 117 T CA -0.543 61.648 62.100 0.152 0.000 1.005 117 T CB 2.331 71.263 68.868 0.108 0.000 1.136 117 T HN 0.991 nan 8.240 nan 0.000 0.498 118 H N 0.332 119.492 119.070 0.151 0.000 2.679 118 H HA 0.453 5.008 4.556 -0.001 0.000 0.360 118 H C -1.259 174.199 175.328 0.217 0.000 1.105 118 H CA -0.660 55.475 56.048 0.144 0.000 1.196 118 H CB 1.843 31.665 29.762 0.099 0.000 1.636 118 H HN 0.764 nan 8.280 nan 0.000 0.531 119 E N 4.272 124.269 120.200 -0.338 0.000 2.238 119 E HA 0.433 4.782 4.350 -0.001 0.000 0.267 119 E C -0.632 175.718 176.600 -0.416 0.000 0.887 119 E CA -1.015 55.232 56.400 -0.256 0.000 0.769 119 E CB 2.852 32.493 29.700 -0.098 0.000 1.187 119 E HN 0.484 nan 8.360 nan 0.000 0.416 120 R N 0.668 121.057 120.500 -0.185 0.000 2.807 120 R HA 0.709 5.048 4.340 -0.001 0.000 0.276 120 R C -1.073 175.197 176.300 -0.050 0.000 0.979 120 R CA -0.963 55.073 56.100 -0.107 0.000 0.928 120 R CB 2.131 32.428 30.300 -0.006 0.000 1.191 120 R HN 0.521 nan 8.270 nan 0.000 0.471 121 A N 1.873 124.659 122.820 -0.056 0.000 2.330 121 A HA 0.506 4.826 4.320 -0.001 0.000 0.327 121 A C -0.298 177.254 177.584 -0.054 0.000 1.155 121 A CA -0.678 51.327 52.037 -0.052 0.000 0.803 121 A CB 1.248 20.211 19.000 -0.062 0.000 1.208 121 A HN 0.413 nan 8.150 nan 0.000 0.477 122 V N 4.064 123.957 119.914 -0.034 0.000 2.508 122 V HA 0.291 4.411 4.120 -0.001 0.000 0.281 122 V C 0.366 176.433 176.094 -0.045 0.000 1.041 122 V CA 0.221 62.504 62.300 -0.028 0.000 1.016 122 V CB 0.118 31.938 31.823 -0.004 0.000 0.984 122 V HN 0.716 nan 8.190 nan 0.000 0.478 123 I N 0.403 120.934 120.570 -0.066 0.000 2.910 123 I HA 0.744 4.913 4.170 -0.001 0.000 0.310 123 I C 0.409 176.522 176.117 -0.006 0.000 1.043 123 I CA -0.991 60.273 61.300 -0.059 0.000 1.053 123 I CB 1.438 39.337 38.000 -0.168 0.000 1.242 123 I HN 0.667 nan 8.210 nan 0.000 0.452 124 H N 3.524 122.613 119.070 0.031 0.000 2.944 124 H HA 0.373 4.929 4.556 -0.001 0.000 0.278 124 H C 0.579 175.961 175.328 0.090 0.000 1.083 124 H CA -0.253 55.826 56.048 0.052 0.000 1.479 124 H CB 0.883 nan 29.762 nan 0.000 1.486 124 H HN 0.829 nan 8.280 nan 0.000 0.493 125 L N 1.219 122.487 121.223 0.075 0.000 1.994 125 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 125 L C 2.152 179.116 176.870 0.157 0.000 1.071 125 L CA 1.494 56.403 54.840 0.115 0.000 0.745 125 L CB -0.086 42.016 42.059 0.071 0.000 0.892 125 L HN 0.763 nan 8.230 nan 0.000 0.431 126 E N -0.293 119.965 120.200 0.096 0.000 2.152 126 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 126 E C 1.962 178.601 176.600 0.065 0.000 0.983 126 E CA 0.855 57.297 56.400 0.070 0.000 0.818 126 E CB -0.038 29.687 29.700 0.042 0.000 0.758 126 E HN 0.437 nan 8.360 nan 0.000 0.467 127 K N 0.449 120.896 120.400 0.079 0.000 2.026 127 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 127 K C 2.122 178.777 176.600 0.091 0.000 1.048 127 K CA 1.154 57.483 56.287 0.071 0.000 0.929 127 K CB -0.317 32.228 32.500 0.075 0.000 0.713 127 K HN 0.011 nan 8.250 nan 0.000 0.439 128 F N 2.367 122.319 119.950 0.004 0.000 2.095 128 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 128 F C 1.834 177.636 175.800 0.003 0.000 1.104 128 F CA 1.792 59.794 58.000 0.004 0.000 1.232 128 F CB -0.481 38.522 39.000 0.006 0.000 0.987 128 F HN 0.158 nan 8.300 nan 0.000 0.475 129 N N 0.876 119.564 118.700 -0.019 0.000 2.104 129 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 129 N C 2.039 177.458 175.510 -0.151 0.000 1.024 129 N CA 1.523 54.502 53.050 -0.117 0.000 0.853 129 N CB -0.932 37.563 38.487 0.013 0.000 1.008 129 N HN 0.453 nan 8.380 nan 0.000 0.424 130 A N 1.373 124.140 122.820 -0.088 0.000 1.917 130 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 130 A C 2.155 179.666 177.584 -0.122 0.000 1.182 130 A CA 1.591 53.581 52.037 -0.078 0.000 0.633 130 A CB -0.406 18.572 19.000 -0.037 0.000 0.819 130 A HN 0.293 nan 8.150 nan 0.000 0.448 131 K N -0.675 119.615 120.400 -0.183 0.000 2.097 131 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 131 K C 1.991 178.443 176.600 -0.248 0.000 1.050 131 K CA 1.362 57.530 56.287 -0.198 0.000 0.938 131 K CB -0.381 31.998 32.500 -0.200 0.000 0.718 131 K HN 0.480 nan 8.250 nan 0.000 0.442 132 V N 0.312 119.993 119.914 -0.389 0.000 2.591 132 V HA -0.118 4.001 4.120 -0.001 0.000 0.249 132 V C 1.987 177.980 176.094 -0.169 0.000 1.053 132 V CA 1.141 63.260 62.300 -0.302 0.000 1.068 132 V CB -0.343 31.245 31.823 -0.391 0.000 0.689 132 V HN 0.192 nan 8.190 nan 0.000 0.462 133 R N 0.452 120.863 120.500 -0.149 0.000 2.117 133 R HA -0.258 4.081 4.340 -0.001 0.000 0.243 133 R C 2.473 178.729 176.300 -0.073 0.000 1.143 133 R CA 2.297 58.343 56.100 -0.090 0.000 0.968 133 R CB -0.375 29.882 30.300 -0.071 0.000 0.863 133 R HN 0.895 nan 8.270 nan 0.000 0.444 134 Q N 1.433 121.184 119.800 -0.081 0.000 2.167 134 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 134 Q C 1.306 177.275 176.000 -0.052 0.000 0.970 134 Q CA 1.935 57.702 55.803 -0.059 0.000 0.855 134 Q CB -0.032 28.672 28.738 -0.057 0.000 0.911 134 Q HN 0.314 nan 8.270 nan 0.000 0.438 135 K N -0.501 119.861 120.400 -0.063 0.000 2.372 135 K HA 0.213 4.533 4.320 -0.001 0.000 0.200 135 K C -0.479 176.097 176.600 -0.041 0.000 1.022 135 K CA -0.098 56.161 56.287 -0.046 0.000 1.125 135 K CB 0.421 32.894 32.500 -0.046 0.000 0.855 135 K HN -0.109 nan 8.250 nan 0.000 0.524 136 T N 4.933 119.459 114.554 -0.046 0.000 2.817 136 T HA 0.115 4.465 4.350 -0.001 0.000 0.295 136 T C -1.720 172.966 174.700 -0.025 0.000 0.958 136 T CA -1.011 61.068 62.100 -0.035 0.000 1.157 136 T CB 0.615 69.461 68.868 -0.037 0.000 0.898 136 T HN 0.320 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 63.092 63.100 -0.014 0.000 0.800 137 P CB 0.000 31.694 31.700 -0.010 0.000 0.726