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 1z8f_1_A DATA FIRST_RESID 19 DATA SEQUENCE AVGRVVVLSG PSAVGKSTVV RcLRERIPNL HFSVSATTRC PRPGEVDGVD DATA SEQUENCE YHFIDPTRFQ QLIDQGELLE WAEIHGGLHR SGTLAQPVRA AAATGVPVLI DATA SEQUENCE EVDLAGARAI KKTMPEAVTV FLAPPSWQDL QARLIGRGCE TADVIQRRLD DATA SEQUENCE TARIELAAQG DFDKVVVNRR LESAcAELVS LLVG 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.588 177.584 0.006 0.000 1.274 19 A CA 0.000 52.040 52.037 0.006 0.000 0.836 19 A CB 0.000 19.004 19.000 0.007 0.000 0.831 20 V N 2.344 122.261 119.914 0.006 0.000 2.540 20 V HA 0.374 4.495 4.120 0.003 0.000 0.297 20 V C 1.573 177.674 176.094 0.011 0.000 1.024 20 V CA 0.947 63.251 62.300 0.006 0.000 1.105 20 V CB 0.764 32.590 31.823 0.005 0.000 0.938 20 V HN 1.358 nan 8.190 nan 0.000 0.482 21 G N 4.194 113.002 108.800 0.013 0.000 2.484 21 G HA2 0.249 4.211 3.960 0.003 0.000 0.235 21 G HA3 0.249 4.211 3.960 0.003 0.000 0.235 21 G C 0.035 174.950 174.900 0.026 0.000 1.282 21 G CA -0.304 44.810 45.100 0.022 0.000 0.857 21 G HN 0.741 nan 8.290 nan 0.000 0.571 22 R N 0.489 121.008 120.500 0.031 0.000 2.438 22 R HA 0.368 4.710 4.340 0.003 0.000 0.287 22 R C -0.387 175.938 176.300 0.042 0.000 1.077 22 R CA -0.207 55.913 56.100 0.033 0.000 1.034 22 R CB 0.917 31.237 30.300 0.034 0.000 0.993 22 R HN 0.223 nan 8.270 nan 0.000 0.459 23 V N 5.805 125.741 119.914 0.038 0.000 2.328 23 V HA 0.337 4.458 4.120 0.003 0.000 0.278 23 V C -0.507 175.612 176.094 0.042 0.000 1.021 23 V CA -0.712 61.612 62.300 0.041 0.000 0.838 23 V CB 1.493 33.336 31.823 0.032 0.000 0.999 23 V HN 0.496 nan 8.190 nan 0.000 0.447 24 V N 5.811 125.756 119.914 0.052 0.000 2.459 24 V HA 0.471 4.592 4.120 0.003 0.000 0.295 24 V C -0.141 175.991 176.094 0.063 0.000 1.029 24 V CA -0.598 61.738 62.300 0.060 0.000 0.874 24 V CB 2.165 34.028 31.823 0.067 0.000 0.985 24 V HN 0.578 nan 8.190 nan 0.000 0.438 25 V N 6.168 126.127 119.914 0.074 0.000 2.334 25 V HA 0.398 4.520 4.120 0.003 0.000 0.281 25 V C -0.198 175.969 176.094 0.123 0.000 1.016 25 V CA -0.429 61.919 62.300 0.079 0.000 0.832 25 V CB 1.571 33.431 31.823 0.062 0.000 0.999 25 V HN 0.630 nan 8.190 nan 0.000 0.439 26 L N 4.510 125.795 121.223 0.102 0.000 2.272 26 L HA 0.703 5.044 4.340 0.003 0.000 0.289 26 L C -0.005 176.902 176.870 0.062 0.000 1.032 26 L CA 0.509 55.402 54.840 0.087 0.000 0.810 26 L CB 1.629 43.731 42.059 0.071 0.000 1.205 26 L HN 0.793 nan 8.230 nan 0.000 0.422 27 S N 2.514 118.226 115.700 0.020 0.000 2.840 27 S HA 1.011 5.482 4.470 0.003 0.000 0.307 27 S C -0.490 173.852 174.600 -0.430 0.000 1.180 27 S CA 0.154 58.300 58.200 -0.090 0.000 0.846 27 S CB 2.017 65.271 63.200 0.090 0.000 1.233 27 S HN 1.034 nan 8.310 nan 0.000 0.548 28 G N 0.771 109.201 108.800 -0.617 0.000 2.343 28 G HA2 0.356 4.318 3.960 0.003 0.000 0.289 28 G HA3 0.356 4.318 3.960 0.003 0.000 0.289 28 G C -3.549 170.999 174.900 -0.586 0.000 1.295 28 G CA -0.736 43.704 45.100 -1.100 0.000 0.869 28 G HN 0.576 nan 8.290 nan 0.000 0.522 29 P HA 0.291 nan 4.420 nan 0.000 0.268 29 P C 0.234 177.462 177.300 -0.119 0.000 1.204 29 P CA 0.032 63.040 63.100 -0.153 0.000 0.768 29 P CB 0.660 32.324 31.700 -0.060 0.000 0.842 30 S N 2.549 118.212 115.700 -0.061 0.000 2.575 30 S HA 0.290 4.762 4.470 0.003 0.000 0.295 30 S C 0.897 175.468 174.600 -0.047 0.000 1.267 30 S CA 0.293 58.466 58.200 -0.045 0.000 1.074 30 S CB -0.598 62.590 63.200 -0.019 0.000 0.829 30 S HN 0.765 nan 8.310 nan 0.000 0.497 31 A N 1.520 124.309 122.820 -0.051 0.000 3.009 31 A HA -0.136 4.185 4.320 0.003 0.000 0.264 31 A C 0.923 178.466 177.584 -0.070 0.000 1.408 31 A CA 0.468 52.473 52.037 -0.053 0.000 0.789 31 A CB -2.079 16.895 19.000 -0.043 0.000 1.040 31 A HN 1.206 nan 8.150 nan 0.000 0.576 32 V N -0.399 119.465 119.914 -0.084 0.000 3.541 32 V HA 0.451 4.572 4.120 0.003 0.000 0.267 32 V C 1.547 177.595 176.094 -0.076 0.000 1.213 32 V CA 1.920 64.166 62.300 -0.090 0.000 1.149 32 V CB -0.159 31.591 31.823 -0.123 0.000 0.822 32 V HN 2.557 nan 8.190 nan 0.000 0.462 33 G N 0.954 109.713 108.800 -0.068 0.000 2.638 33 G HA2 -0.241 3.721 3.960 0.003 0.000 0.269 33 G HA3 -0.241 3.721 3.960 0.003 0.000 0.269 33 G C 0.410 175.275 174.900 -0.058 0.000 1.141 33 G CA 0.510 45.576 45.100 -0.056 0.000 1.081 33 G HN 0.473 nan 8.290 nan 0.000 0.527 34 K N -0.063 120.302 120.400 -0.059 0.000 2.128 34 K HA 0.152 4.473 4.320 0.003 0.000 0.202 34 K C 2.753 179.326 176.600 -0.044 0.000 1.050 34 K CA 1.123 57.376 56.287 -0.056 0.000 0.966 34 K CB -0.141 32.324 32.500 -0.059 0.000 0.759 34 K HN 0.428 nan 8.250 nan 0.000 0.454 35 S N 0.173 115.849 115.700 -0.040 0.000 2.387 35 S HA -0.163 4.309 4.470 0.003 0.000 0.230 35 S C 1.585 176.144 174.600 -0.068 0.000 1.035 35 S CA 2.249 60.419 58.200 -0.049 0.000 1.014 35 S CB -0.461 62.718 63.200 -0.036 0.000 0.836 35 S HN 0.464 nan 8.310 nan 0.000 0.466 36 T N 0.887 115.407 114.554 -0.056 0.000 2.857 36 T HA 0.031 4.383 4.350 0.003 0.000 0.266 36 T C 1.844 176.509 174.700 -0.059 0.000 1.048 36 T CA 1.192 63.259 62.100 -0.056 0.000 1.139 36 T CB -0.507 68.334 68.868 -0.045 0.000 0.874 36 T HN 0.284 nan 8.240 nan 0.000 0.455 37 V N 1.375 121.256 119.914 -0.054 0.000 2.358 37 V HA -0.123 3.998 4.120 0.003 0.000 0.246 37 V C 2.744 178.798 176.094 -0.066 0.000 1.047 37 V CA 1.084 63.355 62.300 -0.049 0.000 1.035 37 V CB -0.676 31.125 31.823 -0.037 0.000 0.658 37 V HN 0.313 nan 8.190 nan 0.000 0.452 38 V N 1.542 121.404 119.914 -0.088 0.000 2.343 38 V HA -0.276 3.846 4.120 0.003 0.000 0.247 38 V C 2.674 178.648 176.094 -0.200 0.000 1.051 38 V CA 2.518 64.727 62.300 -0.151 0.000 1.036 38 V CB -0.909 30.794 31.823 -0.199 0.000 0.654 38 V HN 0.703 nan 8.190 nan 0.000 0.451 39 R N -0.142 120.260 120.500 -0.164 0.000 2.148 39 R HA -0.137 4.204 4.340 0.003 0.000 0.223 39 R C 2.326 178.561 176.300 -0.108 0.000 1.088 39 R CA 1.601 57.609 56.100 -0.153 0.000 0.985 39 R CB -1.429 28.799 30.300 -0.119 0.000 0.880 39 R HN 0.519 nan 8.270 nan 0.000 0.451 40 c N 1.206 119.757 118.600 -0.083 0.000 2.446 40 c HA 0.088 4.659 4.570 0.003 0.000 0.277 40 c C 2.554 176.612 174.090 -0.054 0.000 1.275 40 c CA 0.408 56.703 56.329 -0.058 0.000 1.727 40 c CB -0.973 41.511 42.510 -0.043 0.000 2.010 40 c HN 0.608 nan 8.230 nan 0.000 0.486 41 L N 0.375 121.561 121.223 -0.060 0.000 2.083 41 L HA -0.104 4.237 4.340 0.003 0.000 0.209 41 L C 3.031 179.870 176.870 -0.051 0.000 1.083 41 L CA 1.584 56.398 54.840 -0.043 0.000 0.752 41 L CB -0.611 41.428 42.059 -0.034 0.000 0.899 41 L HN 0.362 nan 8.230 nan 0.000 0.433 42 R N -0.209 120.235 120.500 -0.094 0.000 2.115 42 R HA -0.136 4.205 4.340 0.003 0.000 0.226 42 R C 2.027 178.291 176.300 -0.060 0.000 1.100 42 R CA 1.062 57.105 56.100 -0.095 0.000 0.980 42 R CB -0.117 30.078 30.300 -0.176 0.000 0.875 42 R HN 0.431 nan 8.270 nan 0.000 0.445 43 E N 0.009 120.175 120.200 -0.057 0.000 2.158 43 E HA -0.083 4.269 4.350 0.003 0.000 0.191 43 E C 1.807 178.393 176.600 -0.024 0.000 0.982 43 E CA 0.724 57.101 56.400 -0.038 0.000 0.823 43 E CB 0.208 29.885 29.700 -0.038 0.000 0.766 43 E HN 0.140 nan 8.360 nan 0.000 0.468 44 R N -0.159 120.328 120.500 -0.022 0.000 2.246 44 R HA 0.213 4.554 4.340 0.003 0.000 0.199 44 R C 0.114 176.411 176.300 -0.003 0.000 0.984 44 R CA 0.375 56.468 56.100 -0.012 0.000 1.015 44 R CB 0.575 30.868 30.300 -0.012 0.000 0.930 44 R HN 0.032 nan 8.270 nan 0.000 0.475 45 I N 1.180 121.749 120.570 -0.002 0.000 2.495 45 I HA 0.223 4.395 4.170 0.003 0.000 0.277 45 I C -1.919 174.206 176.117 0.013 0.000 1.045 45 I CA -2.260 59.046 61.300 0.010 0.000 1.135 45 I CB 2.180 40.191 38.000 0.019 0.000 1.241 45 I HN -0.187 nan 8.210 nan 0.000 0.469 46 P HA -0.167 nan 4.420 nan 0.000 0.216 46 P C 0.746 178.062 177.300 0.027 0.000 1.153 46 P CA 1.444 64.553 63.100 0.015 0.000 0.858 46 P CB 0.012 31.721 31.700 0.014 0.000 0.789 47 N N -0.795 117.926 118.700 0.036 0.000 2.251 47 N HA 0.031 4.773 4.740 0.003 0.000 0.217 47 N C 0.080 175.636 175.510 0.078 0.000 1.124 47 N CA -0.318 52.763 53.050 0.052 0.000 0.843 47 N CB -0.722 37.791 38.487 0.043 0.000 1.024 47 N HN 0.064 nan 8.380 nan 0.000 0.501 48 L N 2.003 123.269 121.223 0.072 0.000 2.513 48 L HA 0.116 4.457 4.340 0.003 0.000 0.272 48 L C -0.142 176.816 176.870 0.147 0.000 1.187 48 L CA 0.007 54.904 54.840 0.096 0.000 0.895 48 L CB -0.004 42.097 42.059 0.069 0.000 1.147 48 L HN 0.231 nan 8.230 nan 0.000 0.483 49 H N 5.166 124.282 119.070 0.077 0.000 2.846 49 H HA 0.215 4.772 4.556 0.002 0.000 0.278 49 H C -1.133 174.275 175.328 0.134 0.000 1.117 49 H CA -0.330 55.769 56.048 0.086 0.000 1.406 49 H CB 0.059 29.850 29.762 0.048 0.000 1.445 49 H HN 0.556 nan 8.280 nan 0.000 0.469 50 F N 4.660 124.354 119.950 -0.428 0.000 2.438 50 F HA 0.188 4.717 4.527 0.003 0.000 0.360 50 F C 0.437 175.904 175.800 -0.556 0.000 1.118 50 F CA -0.307 57.477 58.000 -0.360 0.000 1.164 50 F CB 0.227 39.099 39.000 -0.214 0.000 1.131 50 F HN 0.494 nan 8.300 nan 0.000 0.527 51 S N 4.769 119.976 115.700 -0.822 0.000 2.626 51 S HA 0.129 4.601 4.470 0.003 0.000 0.303 51 S C -0.383 173.839 174.600 -0.631 0.000 1.256 51 S CA -0.491 57.345 58.200 -0.607 0.000 1.069 51 S CB -0.104 62.864 63.200 -0.385 0.000 0.807 51 S HN 0.442 nan 8.310 nan 0.000 0.500 52 V N 6.530 126.263 119.914 -0.302 0.000 2.318 52 V HA 0.253 4.375 4.120 0.003 0.000 0.271 52 V C 0.507 176.542 176.094 -0.099 0.000 1.030 52 V CA -0.617 61.530 62.300 -0.256 0.000 0.844 52 V CB 0.939 32.643 31.823 -0.197 0.000 1.015 52 V HN 0.928 nan 8.190 nan 0.000 0.460 53 S N 3.718 119.315 115.700 -0.172 0.000 2.568 53 S HA 0.462 4.933 4.470 0.003 0.000 0.282 53 S C 0.647 175.371 174.600 0.207 0.000 1.338 53 S CA -0.141 58.088 58.200 0.048 0.000 1.045 53 S CB 0.938 64.210 63.200 0.120 0.000 0.873 53 S HN 1.008 nan 8.310 nan 0.000 0.516 54 A N 2.551 125.529 122.820 0.264 0.000 2.388 54 A HA 0.590 4.911 4.320 0.003 0.000 0.257 54 A C 0.404 178.158 177.584 0.283 0.000 1.095 54 A CA -0.208 52.014 52.037 0.308 0.000 0.791 54 A CB 0.491 19.705 19.000 0.357 0.000 1.029 54 A HN 0.662 nan 8.150 nan 0.000 0.489 55 T N -0.546 114.081 114.554 0.121 0.000 2.900 55 T HA 0.505 4.856 4.350 0.003 0.000 0.303 55 T C 0.898 175.580 174.700 -0.030 0.000 1.142 55 T CA 0.295 62.379 62.100 -0.026 0.000 1.007 55 T CB 1.395 70.114 68.868 -0.248 0.000 1.156 55 T HN 1.028 nan 8.240 nan 0.000 0.490 56 T N 0.142 114.635 114.554 -0.102 0.000 3.040 56 T HA 0.229 4.581 4.350 0.003 0.000 0.250 56 T C 0.855 175.515 174.700 -0.065 0.000 1.058 56 T CA -0.349 61.713 62.100 -0.064 0.000 0.988 56 T CB -0.144 68.632 68.868 -0.152 0.000 0.993 56 T HN 0.737 nan 8.240 nan 0.000 0.519 57 R N 0.223 120.574 120.500 -0.248 0.000 2.726 57 R HA 0.506 4.847 4.340 0.003 0.000 0.272 57 R C -0.514 175.741 176.300 -0.075 0.000 1.097 57 R CA -0.615 55.265 56.100 -0.366 0.000 1.198 57 R CB -0.261 29.506 30.300 -0.889 0.000 1.114 57 R HN 0.113 nan 8.270 nan 0.000 0.550 58 C N 1.929 121.156 119.300 -0.122 0.000 2.539 58 C HA 0.369 4.831 4.460 0.003 0.000 0.392 58 C C -1.920 172.899 174.990 -0.286 0.000 1.269 58 C CA -1.100 57.819 59.018 -0.165 0.000 2.250 58 C CB 0.335 27.984 27.740 -0.151 0.000 2.584 58 C HN 0.687 nan 8.230 nan 0.000 0.589 59 P HA 0.092 nan 4.420 nan 0.000 0.263 59 P C -0.420 176.708 177.300 -0.286 0.000 1.195 59 P CA 0.448 63.082 63.100 -0.776 0.000 0.762 59 P CB 0.293 31.386 31.700 -1.012 0.000 0.799 60 R N 4.283 124.710 120.500 -0.121 0.000 2.641 60 R HA 0.261 4.603 4.340 0.003 0.000 0.269 60 R C -2.000 174.269 176.300 -0.052 0.000 1.074 60 R CA -1.607 54.460 56.100 -0.055 0.000 1.133 60 R CB -0.854 29.452 30.300 0.010 0.000 1.029 60 R HN 0.367 nan 8.270 nan 0.000 0.488 61 P HA -0.070 nan 4.420 nan 0.000 0.262 61 P C 0.537 177.837 177.300 -0.001 0.000 1.182 61 P CA 1.211 64.294 63.100 -0.028 0.000 0.761 61 P CB 0.544 32.231 31.700 -0.021 0.000 0.795 62 G N 1.673 110.475 108.800 0.003 0.000 2.199 62 G HA2 -0.248 3.714 3.960 0.003 0.000 0.254 62 G HA3 -0.248 3.714 3.960 0.003 0.000 0.254 62 G C 0.073 175.005 174.900 0.053 0.000 0.982 62 G CA -0.254 44.860 45.100 0.024 0.000 0.632 62 G HN 0.563 nan 8.290 nan 0.000 0.529 63 E N -0.043 120.199 120.200 0.070 0.000 2.331 63 E HA 0.486 4.837 4.350 0.003 0.000 0.272 63 E C -0.175 176.513 176.600 0.147 0.000 1.036 63 E CA -0.375 56.120 56.400 0.158 0.000 0.864 63 E CB 1.967 31.829 29.700 0.271 0.000 1.035 63 E HN 0.137 nan 8.360 nan 0.000 0.408 64 V N 2.812 122.842 119.914 0.193 0.000 2.448 64 V HA 0.070 4.191 4.120 0.003 0.000 0.295 64 V C -0.191 176.051 176.094 0.248 0.000 1.025 64 V CA -0.925 61.471 62.300 0.160 0.000 0.859 64 V CB 1.739 33.615 31.823 0.088 0.000 0.988 64 V HN 0.639 nan 8.190 nan 0.000 0.431 65 D N 3.360 123.926 120.400 0.278 0.000 2.425 65 D HA 0.409 5.051 4.640 0.003 0.000 0.247 65 D C 1.175 177.522 176.300 0.079 0.000 1.147 65 D CA 1.895 56.082 54.000 0.312 0.000 0.879 65 D CB 1.078 42.082 40.800 0.341 0.000 1.179 65 D HN 0.975 nan 8.370 nan 0.000 0.456 66 G N 1.694 110.395 108.800 -0.166 0.000 2.175 66 G HA2 -0.242 3.719 3.960 0.003 0.000 0.244 66 G HA3 -0.242 3.719 3.960 0.003 0.000 0.244 66 G C 0.773 175.537 174.900 -0.227 0.000 0.982 66 G CA 0.338 45.249 45.100 -0.315 0.000 0.641 66 G HN 0.517 nan 8.290 nan 0.000 0.527 67 V N -0.541 119.284 119.914 -0.148 0.000 3.102 67 V HA 0.169 4.290 4.120 0.003 0.000 0.225 67 V C 1.974 177.994 176.094 -0.123 0.000 1.301 67 V CA 1.453 63.704 62.300 -0.081 0.000 1.308 67 V CB 0.069 31.891 31.823 -0.001 0.000 1.129 67 V HN 0.218 nan 8.190 nan 0.000 0.502 68 D N -1.311 119.044 120.400 -0.075 0.000 2.201 68 D HA 0.084 4.726 4.640 0.003 0.000 0.209 68 D C -0.243 175.713 176.300 -0.574 0.000 0.961 68 D CA 1.391 55.302 54.000 -0.147 0.000 0.861 68 D CB 0.635 41.528 40.800 0.155 0.000 0.997 68 D HN 0.361 nan 8.370 nan 0.000 0.486 69 Y N -1.309 118.799 120.300 -0.320 0.000 2.638 69 Y HA 0.216 4.767 4.550 0.002 0.000 0.335 69 Y C -0.324 175.147 175.900 -0.716 0.000 1.155 69 Y CA -0.986 56.743 58.100 -0.619 0.000 1.046 69 Y CB 1.368 39.159 38.460 -1.115 0.000 1.303 69 Y HN -0.113 nan 8.280 nan 0.000 0.460 70 H N 2.181 121.126 119.070 -0.209 0.000 2.641 70 H HA 0.283 4.840 4.556 0.003 0.000 0.295 70 H C -1.311 173.920 175.328 -0.161 0.000 1.070 70 H CA -0.479 55.509 56.048 -0.100 0.000 1.257 70 H CB 0.176 29.941 29.762 0.004 0.000 1.393 70 H HN 0.360 nan 8.280 nan 0.000 0.464 71 F N 5.024 125.101 119.950 0.210 0.000 2.404 71 F HA 0.198 4.726 4.527 0.002 0.000 0.359 71 F C 1.063 176.937 175.800 0.124 0.000 1.134 71 F CA -0.570 57.506 58.000 0.128 0.000 1.160 71 F CB 0.082 39.122 39.000 0.065 0.000 1.186 71 F HN 0.385 nan 8.300 nan 0.000 0.526 72 I N -0.442 120.280 120.570 0.253 0.000 2.740 72 I HA 0.640 4.811 4.170 0.003 0.000 0.303 72 I C -0.649 175.569 176.117 0.169 0.000 1.044 72 I CA -1.276 60.146 61.300 0.204 0.000 1.064 72 I CB 2.063 40.184 38.000 0.200 0.000 1.249 72 I HN 0.447 nan 8.210 nan 0.000 0.433 73 D N 3.970 124.446 120.400 0.127 0.000 2.344 73 D HA 0.318 4.959 4.640 0.003 0.000 0.244 73 D C -2.020 174.339 176.300 0.099 0.000 1.134 73 D CA -1.424 52.629 54.000 0.089 0.000 0.930 73 D CB 0.943 41.780 40.800 0.062 0.000 1.175 73 D HN 0.315 nan 8.370 nan 0.000 0.437 74 P HA -0.203 nan 4.420 nan 0.000 0.216 74 P C 1.096 178.443 177.300 0.079 0.000 1.154 74 P CA 1.638 64.767 63.100 0.048 0.000 0.865 74 P CB -0.027 31.684 31.700 0.018 0.000 0.789 75 T N -0.794 113.793 114.554 0.055 0.000 2.737 75 T HA -0.146 4.206 4.350 0.003 0.000 0.265 75 T C 1.914 176.637 174.700 0.039 0.000 1.038 75 T CA 1.412 63.534 62.100 0.037 0.000 1.144 75 T CB -0.507 68.374 68.868 0.022 0.000 0.866 75 T HN 0.010 nan 8.240 nan 0.000 0.434 76 R N 0.940 121.472 120.500 0.054 0.000 2.096 76 R HA 0.038 4.379 4.340 0.003 0.000 0.235 76 R C 1.924 178.237 176.300 0.023 0.000 1.127 76 R CA 1.238 57.358 56.100 0.032 0.000 0.968 76 R CB -1.310 29.017 30.300 0.046 0.000 0.861 76 R HN 0.429 nan 8.270 nan 0.000 0.440 77 F N 0.857 120.769 119.950 -0.062 0.000 2.161 77 F HA -0.221 4.307 4.527 0.002 0.000 0.300 77 F C 2.274 177.967 175.800 -0.178 0.000 1.089 77 F CA 2.060 59.997 58.000 -0.104 0.000 1.282 77 F CB -0.250 38.698 39.000 -0.087 0.000 1.010 77 F HN 0.177 nan 8.300 nan 0.000 0.485 78 Q N 0.555 120.367 119.800 0.019 0.000 2.084 78 Q HA -0.219 4.122 4.340 0.003 0.000 0.202 78 Q C 2.120 178.030 176.000 -0.150 0.000 0.978 78 Q CA 1.904 57.651 55.803 -0.093 0.000 0.844 78 Q CB -0.393 28.321 28.738 -0.041 0.000 0.898 78 Q HN 0.548 nan 8.270 nan 0.000 0.426 79 Q N -0.443 119.289 119.800 -0.112 0.000 2.030 79 Q HA -0.152 4.190 4.340 0.003 0.000 0.204 79 Q C 2.151 178.051 176.000 -0.167 0.000 0.986 79 Q CA 1.758 57.494 55.803 -0.112 0.000 0.843 79 Q CB -0.221 28.470 28.738 -0.078 0.000 0.904 79 Q HN 0.388 nan 8.270 nan 0.000 0.420 80 L N 0.154 121.233 121.223 -0.240 0.000 2.042 80 L HA -0.235 4.106 4.340 0.003 0.000 0.210 80 L C 2.317 178.987 176.870 -0.334 0.000 1.076 80 L CA 1.027 55.687 54.840 -0.300 0.000 0.749 80 L CB -0.482 41.327 42.059 -0.415 0.000 0.893 80 L HN 0.280 nan 8.230 nan 0.000 0.432 81 I N -0.080 120.215 120.570 -0.457 0.000 2.118 81 I HA -0.347 3.824 4.170 0.003 0.000 0.241 81 I C 2.168 178.169 176.117 -0.193 0.000 1.070 81 I CA 1.505 62.562 61.300 -0.405 0.000 1.327 81 I CB -0.467 37.186 38.000 -0.578 0.000 1.034 81 I HN 0.278 nan 8.210 nan 0.000 0.405 82 D N 0.360 120.663 120.400 -0.161 0.000 2.178 82 D HA -0.195 4.446 4.640 0.003 0.000 0.201 82 D C 1.988 178.247 176.300 -0.069 0.000 0.980 82 D CA 1.205 55.153 54.000 -0.087 0.000 0.842 82 D CB -0.257 40.499 40.800 -0.073 0.000 0.948 82 D HN 0.488 nan 8.370 nan 0.000 0.472 83 Q N -0.548 119.199 119.800 -0.090 0.000 2.365 83 Q HA 0.253 4.594 4.340 0.003 0.000 0.203 83 Q C 0.845 176.807 176.000 -0.063 0.000 0.929 83 Q CA 0.277 56.038 55.803 -0.071 0.000 0.948 83 Q CB 0.587 29.278 28.738 -0.078 0.000 1.043 83 Q HN 0.239 nan 8.270 nan 0.000 0.505 84 G N 1.343 110.107 108.800 -0.061 0.000 2.221 84 G HA2 -0.266 3.695 3.960 0.003 0.000 0.265 84 G HA3 -0.266 3.695 3.960 0.003 0.000 0.265 84 G C 0.389 175.258 174.900 -0.052 0.000 1.041 84 G CA 0.168 45.245 45.100 -0.037 0.000 0.807 84 G HN 0.340 nan 8.290 nan 0.000 0.502 85 E N -0.983 119.161 120.200 -0.093 0.000 2.474 85 E HA 0.182 4.534 4.350 0.003 0.000 0.195 85 E C 0.658 177.197 176.600 -0.102 0.000 1.039 85 E CA 0.101 56.439 56.400 -0.103 0.000 0.881 85 E CB 0.394 30.013 29.700 -0.134 0.000 0.970 85 E HN 0.383 nan 8.360 nan 0.000 0.486 86 L N 1.331 122.510 121.223 -0.073 0.000 2.333 86 L HA 0.302 4.644 4.340 0.003 0.000 0.280 86 L C 1.429 178.333 176.870 0.056 0.000 1.004 86 L CA -0.209 54.623 54.840 -0.013 0.000 0.820 86 L CB 1.694 43.761 42.059 0.012 0.000 1.247 86 L HN -0.018 nan 8.230 nan 0.000 0.416 87 L N 1.701 122.953 121.223 0.048 0.000 2.109 87 L HA -0.092 4.249 4.340 0.003 0.000 0.207 87 L C 0.218 177.125 176.870 0.063 0.000 1.086 87 L CA 0.938 55.803 54.840 0.042 0.000 0.760 87 L CB 0.053 42.123 42.059 0.019 0.000 0.910 87 L HN 0.696 nan 8.230 nan 0.000 0.437 88 E N -1.065 119.199 120.200 0.107 0.000 2.390 88 E HA 0.378 4.729 4.350 0.003 0.000 0.280 88 E C -1.376 175.378 176.600 0.257 0.000 0.992 88 E CA -0.936 55.523 56.400 0.099 0.000 0.790 88 E CB 0.879 30.593 29.700 0.023 0.000 1.248 88 E HN 0.138 nan 8.360 nan 0.000 0.447 89 W N 0.713 122.061 121.300 0.081 0.000 3.146 89 W HA 0.880 5.540 4.660 0.000 0.000 0.319 89 W C -1.897 174.680 176.519 0.096 0.000 1.258 89 W CA -0.834 56.606 57.345 0.158 0.000 1.189 89 W CB 0.734 30.370 29.460 0.293 0.000 1.412 89 W HN 1.020 nan 8.180 nan 0.000 0.567 90 A N 1.287 124.251 122.820 0.241 0.000 2.594 90 A HA 0.583 4.904 4.320 0.003 0.000 0.291 90 A C -0.880 176.780 177.584 0.126 0.000 1.105 90 A CA -0.757 51.253 52.037 -0.046 0.000 0.694 90 A CB 1.899 20.839 19.000 -0.100 0.000 1.291 90 A HN 0.488 nan 8.150 nan 0.000 0.410 91 E N 1.191 121.408 120.200 0.027 0.000 2.338 91 E HA 0.331 4.683 4.350 0.003 0.000 0.272 91 E C -0.486 176.032 176.600 -0.137 0.000 1.029 91 E CA -0.068 56.334 56.400 0.004 0.000 0.872 91 E CB 0.891 30.607 29.700 0.026 0.000 1.015 91 E HN 0.426 nan 8.360 nan 0.000 0.417 92 I N 2.760 123.160 120.570 -0.283 0.000 2.412 92 I HA 0.121 4.292 4.170 0.003 0.000 0.296 92 I C 0.547 176.487 176.117 -0.295 0.000 0.987 92 I CA -0.567 60.464 61.300 -0.449 0.000 1.180 92 I CB 0.639 38.142 38.000 -0.828 0.000 1.340 92 I HN 0.570 nan 8.210 nan 0.000 0.455 93 H N 4.224 123.223 119.070 -0.119 0.000 2.692 93 H HA -0.181 4.376 4.556 0.003 0.000 0.316 93 H C 1.362 176.666 175.328 -0.039 0.000 1.176 93 H CA 0.866 56.882 56.048 -0.052 0.000 1.142 93 H CB -1.390 28.361 29.762 -0.017 0.000 1.475 93 H HN 1.114 nan 8.280 nan 0.000 0.423 94 G N -1.298 107.518 108.800 0.027 0.000 2.168 94 G HA2 -0.093 3.869 3.960 0.003 0.000 0.257 94 G HA3 -0.093 3.869 3.960 0.003 0.000 0.257 94 G C 1.253 176.167 174.900 0.023 0.000 0.997 94 G CA 1.335 46.450 45.100 0.024 0.000 0.708 94 G HN 1.787 nan 8.290 nan 0.000 0.520 95 G N -1.808 106.995 108.800 0.005 0.000 2.192 95 G HA2 -0.029 3.933 3.960 0.003 0.000 0.193 95 G HA3 -0.029 3.933 3.960 0.003 0.000 0.193 95 G C 1.113 176.028 174.900 0.026 0.000 0.999 95 G CA 0.896 46.006 45.100 0.016 0.000 0.659 95 G HN 1.513 nan 8.290 nan 0.000 0.503 96 L N 1.265 122.517 121.223 0.049 0.000 2.034 96 L HA 0.124 4.465 4.340 0.003 0.000 0.217 96 L C 1.167 178.129 176.870 0.152 0.000 1.077 96 L CA 3.461 58.366 54.840 0.109 0.000 0.769 96 L CB -0.366 41.810 42.059 0.195 0.000 0.890 96 L HN 0.988 nan 8.230 nan 0.000 0.435 97 H N -4.365 114.711 119.070 0.009 0.000 2.905 97 H HA 0.717 5.275 4.556 0.003 0.000 0.280 97 H C -0.738 174.533 175.328 -0.096 0.000 1.445 97 H CA -1.355 54.658 56.048 -0.059 0.000 1.165 97 H CB 0.614 30.338 29.762 -0.063 0.000 1.857 97 H HN -0.029 nan 8.280 nan 0.000 0.567 98 R N 0.247 120.638 120.500 -0.181 0.000 2.854 98 R HA 0.809 5.151 4.340 0.003 0.000 0.271 98 R C -1.161 174.991 176.300 -0.247 0.000 0.996 98 R CA -1.092 54.829 56.100 -0.298 0.000 0.961 98 R CB 2.454 32.435 30.300 -0.532 0.000 1.182 98 R HN 0.682 nan 8.270 nan 0.000 0.479 99 S N -0.735 114.925 115.700 -0.066 0.000 2.588 99 S HA 0.894 5.365 4.470 0.003 0.000 0.275 99 S C -0.915 173.886 174.600 0.335 0.000 1.130 99 S CA -0.708 57.560 58.200 0.113 0.000 0.855 99 S CB 2.433 65.710 63.200 0.129 0.000 1.116 99 S HN 0.847 nan 8.310 nan 0.000 0.472 100 G N 0.187 109.227 108.800 0.399 0.000 2.430 100 G HA2 0.527 4.489 3.960 0.003 0.000 0.300 100 G HA3 0.527 4.489 3.960 0.003 0.000 0.300 100 G C -1.772 173.268 174.900 0.234 0.000 1.330 100 G CA -0.520 44.799 45.100 0.365 0.000 0.813 100 G HN 0.598 nan 8.290 nan 0.000 0.487 101 T N 1.333 115.979 114.554 0.154 0.000 2.758 101 T HA 0.535 4.886 4.350 0.003 0.000 0.285 101 T C 0.281 175.011 174.700 0.049 0.000 0.981 101 T CA -0.210 61.934 62.100 0.073 0.000 0.965 101 T CB 0.974 69.859 68.868 0.029 0.000 0.927 101 T HN 0.407 nan 8.240 nan 0.000 0.448 102 L N 2.586 123.823 121.223 0.022 0.000 2.380 102 L HA 0.337 4.678 4.340 0.003 0.000 0.273 102 L C 1.676 178.529 176.870 -0.027 0.000 1.138 102 L CA -0.479 54.340 54.840 -0.034 0.000 0.832 102 L CB 0.653 42.664 42.059 -0.081 0.000 1.124 102 L HN 0.820 nan 8.230 nan 0.000 0.454 103 A N 2.267 125.064 122.820 -0.039 0.000 1.898 103 A HA -0.139 4.182 4.320 0.003 0.000 0.216 103 A C 2.022 179.587 177.584 -0.033 0.000 1.181 103 A CA 0.924 52.944 52.037 -0.028 0.000 0.620 103 A CB -0.235 18.747 19.000 -0.030 0.000 0.819 103 A HN 0.825 nan 8.150 nan 0.000 0.442 104 Q N -0.386 119.382 119.800 -0.053 0.000 1.993 104 Q HA -0.102 4.240 4.340 0.003 0.000 0.202 104 Q C -0.344 175.625 176.000 -0.051 0.000 0.984 104 Q CA 2.190 57.960 55.803 -0.055 0.000 0.837 104 Q CB -1.442 27.253 28.738 -0.071 0.000 0.902 104 Q HN 0.506 nan 8.270 nan 0.000 0.423 105 P HA -0.093 nan 4.420 nan 0.000 0.218 105 P C 1.605 178.882 177.300 -0.038 0.000 1.148 105 P CA 0.997 64.068 63.100 -0.049 0.000 0.822 105 P CB -0.069 31.639 31.700 0.013 0.000 0.784 106 V N 0.637 120.560 119.914 0.016 0.000 2.295 106 V HA -0.203 3.919 4.120 0.003 0.000 0.246 106 V C 2.796 178.891 176.094 0.000 0.000 1.049 106 V CA 1.840 64.163 62.300 0.039 0.000 1.024 106 V CB -1.010 30.834 31.823 0.035 0.000 0.648 106 V HN 0.071 nan 8.190 nan 0.000 0.447 107 R N -0.038 120.453 120.500 -0.015 0.000 2.075 107 R HA -0.062 4.280 4.340 0.003 0.000 0.232 107 R C 2.432 178.714 176.300 -0.031 0.000 1.126 107 R CA 1.380 57.468 56.100 -0.019 0.000 0.963 107 R CB -0.553 29.734 30.300 -0.021 0.000 0.858 107 R HN 0.529 nan 8.270 nan 0.000 0.435 108 A N 1.329 124.120 122.820 -0.048 0.000 1.898 108 A HA -0.091 4.230 4.320 0.003 0.000 0.216 108 A C 2.368 179.908 177.584 -0.073 0.000 1.181 108 A CA 1.601 53.603 52.037 -0.059 0.000 0.620 108 A CB -0.624 18.333 19.000 -0.071 0.000 0.819 108 A HN 0.384 nan 8.150 nan 0.000 0.442 109 A N 0.073 122.827 122.820 -0.109 0.000 1.851 109 A HA 0.101 4.423 4.320 0.003 0.000 0.216 109 A C 2.560 180.121 177.584 -0.038 0.000 1.195 109 A CA 2.443 54.411 52.037 -0.116 0.000 0.622 109 A CB -1.252 17.636 19.000 -0.188 0.000 0.831 109 A HN 1.147 nan 8.150 nan 0.000 0.444 110 A N -0.293 122.519 122.820 -0.013 0.000 1.908 110 A HA 0.098 4.420 4.320 0.003 0.000 0.218 110 A C 2.488 180.069 177.584 -0.005 0.000 1.181 110 A CA 2.345 54.384 52.037 0.002 0.000 0.627 110 A CB -1.036 17.970 19.000 0.009 0.000 0.818 110 A HN 1.179 nan 8.150 nan 0.000 0.445 111 A N -1.170 121.641 122.820 -0.014 0.000 1.969 111 A HA -0.036 4.285 4.320 0.003 0.000 0.218 111 A C 2.096 179.672 177.584 -0.014 0.000 1.169 111 A CA 1.994 54.023 52.037 -0.013 0.000 0.635 111 A CB -1.010 17.980 19.000 -0.017 0.000 0.810 111 A HN 0.427 nan 8.150 nan 0.000 0.445 112 T N -0.793 113.749 114.554 -0.020 0.000 3.160 112 T HA 0.326 4.677 4.350 0.003 0.000 0.257 112 T C 1.416 176.111 174.700 -0.007 0.000 1.147 112 T CA 1.052 63.142 62.100 -0.017 0.000 1.064 112 T CB -0.123 68.728 68.868 -0.028 0.000 0.949 112 T HN 1.410 nan 8.240 nan 0.000 0.526 113 G N 1.459 110.258 108.800 -0.002 0.000 2.159 113 G HA2 -0.238 3.723 3.960 0.003 0.000 0.256 113 G HA3 -0.238 3.723 3.960 0.003 0.000 0.256 113 G C 0.310 175.219 174.900 0.014 0.000 0.977 113 G CA 0.145 45.248 45.100 0.006 0.000 0.652 113 G HN 0.945 nan 8.290 nan 0.000 0.531 114 V N -0.793 119.130 119.914 0.014 0.000 2.546 114 V HA 0.793 4.915 4.120 0.003 0.000 0.284 114 V C -1.591 174.535 176.094 0.054 0.000 1.050 114 V CA -1.973 60.347 62.300 0.034 0.000 0.981 114 V CB 1.442 33.287 31.823 0.037 0.000 0.990 114 V HN 0.143 nan 8.190 nan 0.000 0.474 115 P HA 0.277 nan 4.420 nan 0.000 0.271 115 P C -0.802 176.563 177.300 0.108 0.000 1.218 115 P CA -0.060 63.084 63.100 0.072 0.000 0.780 115 P CB 1.280 33.018 31.700 0.063 0.000 0.901 116 V N 3.680 123.655 119.914 0.101 0.000 2.588 116 V HA 0.353 4.475 4.120 0.003 0.000 0.304 116 V C -0.069 176.078 176.094 0.088 0.000 1.042 116 V CA -0.705 61.669 62.300 0.124 0.000 0.877 116 V CB 1.767 33.668 31.823 0.131 0.000 0.996 116 V HN 0.395 nan 8.190 nan 0.000 0.425 117 L N 6.370 127.645 121.223 0.087 0.000 2.333 117 L HA 0.706 5.048 4.340 0.003 0.000 0.280 117 L C -0.803 176.056 176.870 -0.018 0.000 1.004 117 L CA 0.060 54.962 54.840 0.102 0.000 0.820 117 L CB 1.420 43.613 42.059 0.223 0.000 1.247 117 L HN 0.574 nan 8.230 nan 0.000 0.416 118 I N 4.371 124.924 120.570 -0.029 0.000 2.382 118 I HA 0.379 4.550 4.170 0.003 0.000 0.286 118 I C -0.374 175.725 176.117 -0.030 0.000 1.002 118 I CA -0.489 60.732 61.300 -0.130 0.000 1.135 118 I CB 1.749 39.704 38.000 -0.076 0.000 1.288 118 I HN 0.603 nan 8.210 nan 0.000 0.448 119 E N 7.382 127.554 120.200 -0.046 0.000 2.115 119 E HA 0.552 4.904 4.350 0.003 0.000 0.282 119 E C -1.154 175.460 176.600 0.025 0.000 0.987 119 E CA -0.555 55.892 56.400 0.078 0.000 0.797 119 E CB 1.284 31.136 29.700 0.254 0.000 1.086 119 E HN 0.521 nan 8.360 nan 0.000 0.397 120 V N 0.953 120.887 119.914 0.034 0.000 3.160 120 V HA 0.490 4.611 4.120 0.003 0.000 0.310 120 V C -0.487 175.626 176.094 0.032 0.000 1.181 120 V CA -1.158 61.159 62.300 0.029 0.000 1.047 120 V CB 1.624 33.462 31.823 0.026 0.000 1.068 120 V HN 0.740 nan 8.190 nan 0.000 0.441 121 D N 0.429 120.843 120.400 0.024 0.000 2.398 121 D HA 0.239 4.881 4.640 0.003 0.000 0.247 121 D C 1.161 177.500 176.300 0.065 0.000 1.227 121 D CA -0.357 53.656 54.000 0.021 0.000 0.980 121 D CB 0.584 41.387 40.800 0.005 0.000 1.106 121 D HN 0.504 nan 8.370 nan 0.000 0.493 122 L N -0.131 121.145 121.223 0.090 0.000 2.079 122 L HA -0.183 4.158 4.340 0.003 0.000 0.210 122 L C 2.537 179.488 176.870 0.135 0.000 1.081 122 L CA 1.818 56.779 54.840 0.201 0.000 0.752 122 L CB -0.721 41.466 42.059 0.212 0.000 0.896 122 L HN 0.605 nan 8.230 nan 0.000 0.433 123 A N 0.347 123.201 122.820 0.057 0.000 1.898 123 A HA -0.097 4.225 4.320 0.003 0.000 0.216 123 A C 2.437 180.009 177.584 -0.020 0.000 1.181 123 A CA 1.663 53.702 52.037 0.003 0.000 0.620 123 A CB -1.212 17.766 19.000 -0.036 0.000 0.819 123 A HN 0.433 nan 8.150 nan 0.000 0.442 124 G N -0.496 108.300 108.800 -0.007 0.000 2.418 124 G HA2 0.016 3.977 3.960 0.003 0.000 0.217 124 G HA3 0.016 3.977 3.960 0.003 0.000 0.217 124 G C 1.749 176.648 174.900 -0.002 0.000 1.158 124 G CA 1.426 46.520 45.100 -0.011 0.000 0.771 124 G HN 0.777 nan 8.290 nan 0.000 0.545 125 A N 0.504 123.345 122.820 0.035 0.000 1.902 125 A HA 0.013 4.335 4.320 0.003 0.000 0.217 125 A C 2.346 179.867 177.584 -0.105 0.000 1.181 125 A CA 1.770 53.812 52.037 0.008 0.000 0.623 125 A CB -0.456 18.628 19.000 0.140 0.000 0.818 125 A HN 0.338 nan 8.150 nan 0.000 0.443 126 R N -0.614 119.827 120.500 -0.098 0.000 2.082 126 R HA -0.162 4.180 4.340 0.003 0.000 0.234 126 R C 2.497 178.741 176.300 -0.093 0.000 1.136 126 R CA 1.546 57.570 56.100 -0.127 0.000 0.935 126 R CB -0.487 29.774 30.300 -0.065 0.000 0.842 126 R HN 0.495 nan 8.270 nan 0.000 0.430 127 A N 1.052 123.830 122.820 -0.070 0.000 1.873 127 A HA -0.216 4.106 4.320 0.003 0.000 0.218 127 A C 2.156 179.713 177.584 -0.045 0.000 1.193 127 A CA 1.799 53.799 52.037 -0.061 0.000 0.629 127 A CB -0.742 18.212 19.000 -0.075 0.000 0.826 127 A HN 0.362 nan 8.150 nan 0.000 0.447 128 I N -0.959 119.587 120.570 -0.040 0.000 2.423 128 I HA -0.244 3.928 4.170 0.003 0.000 0.254 128 I C 2.457 178.548 176.117 -0.043 0.000 1.151 128 I CA 1.679 62.962 61.300 -0.029 0.000 1.421 128 I CB -0.211 37.777 38.000 -0.020 0.000 1.079 128 I HN 0.245 nan 8.210 nan 0.000 0.431 129 K N 1.645 122.002 120.400 -0.072 0.000 2.097 129 K HA -0.155 4.167 4.320 0.003 0.000 0.205 129 K C 1.906 178.474 176.600 -0.054 0.000 1.050 129 K CA 1.582 57.822 56.287 -0.079 0.000 0.938 129 K CB -0.042 32.381 32.500 -0.127 0.000 0.718 129 K HN 0.152 nan 8.250 nan 0.000 0.442 130 K N -0.797 119.574 120.400 -0.048 0.000 2.062 130 K HA -0.056 4.265 4.320 0.003 0.000 0.205 130 K C 1.970 178.558 176.600 -0.020 0.000 1.051 130 K CA 1.763 58.030 56.287 -0.033 0.000 0.941 130 K CB -0.210 32.273 32.500 -0.030 0.000 0.719 130 K HN 0.417 nan 8.250 nan 0.000 0.440 131 T N -1.751 112.794 114.554 -0.015 0.000 3.043 131 T HA 0.059 4.411 4.350 0.003 0.000 0.263 131 T C 0.890 175.585 174.700 -0.009 0.000 1.094 131 T CA 0.319 62.416 62.100 -0.006 0.000 1.127 131 T CB 0.133 69.004 68.868 0.006 0.000 0.905 131 T HN 0.033 nan 8.240 nan 0.000 0.490 132 M N 1.533 121.124 119.600 -0.014 0.000 1.962 132 M HA 0.354 4.836 4.480 0.003 0.000 0.227 132 M C -2.672 173.618 176.300 -0.017 0.000 0.890 132 M CA -1.979 53.313 55.300 -0.012 0.000 0.843 132 M CB 1.827 34.423 32.600 -0.008 0.000 1.894 132 M HN -0.153 nan 8.290 nan 0.000 0.359 133 P HA -0.121 nan 4.420 nan 0.000 0.226 133 P C 0.830 178.121 177.300 -0.015 0.000 1.153 133 P CA 0.949 64.036 63.100 -0.022 0.000 0.777 133 P CB -0.015 31.673 31.700 -0.020 0.000 0.794 134 E N -0.139 120.057 120.200 -0.008 0.000 2.502 134 E HA 0.062 4.414 4.350 0.003 0.000 0.194 134 E C 0.558 177.160 176.600 0.003 0.000 1.062 134 E CA -0.046 56.353 56.400 -0.002 0.000 0.867 134 E CB -0.636 29.065 29.700 0.000 0.000 0.888 134 E HN 0.030 nan 8.360 nan 0.000 0.510 135 A N 1.168 123.988 122.820 0.001 0.000 2.445 135 A HA 0.338 4.659 4.320 0.003 0.000 0.242 135 A C 0.060 177.651 177.584 0.011 0.000 1.075 135 A CA -0.439 51.603 52.037 0.008 0.000 0.777 135 A CB 0.752 19.754 19.000 0.003 0.000 1.013 135 A HN 0.084 nan 8.150 nan 0.000 0.493 136 V N 2.994 122.925 119.914 0.028 0.000 2.333 136 V HA 0.352 4.474 4.120 0.003 0.000 0.274 136 V C 0.672 176.806 176.094 0.067 0.000 1.028 136 V CA -0.047 62.279 62.300 0.042 0.000 0.851 136 V CB 0.955 32.808 31.823 0.050 0.000 1.000 136 V HN 1.025 nan 8.190 nan 0.000 0.456 137 T N 2.899 117.496 114.554 0.072 0.000 2.780 137 T HA 0.681 5.032 4.350 0.003 0.000 0.294 137 T C -0.503 174.390 174.700 0.322 0.000 0.949 137 T CA -0.573 61.613 62.100 0.144 0.000 1.074 137 T CB 1.326 70.157 68.868 -0.062 0.000 0.910 137 T HN 0.285 nan 8.240 nan 0.000 0.501 138 V N 4.210 124.350 119.914 0.377 0.000 2.588 138 V HA 0.488 4.610 4.120 0.003 0.000 0.304 138 V C -0.805 175.436 176.094 0.245 0.000 1.042 138 V CA -1.111 61.369 62.300 0.300 0.000 0.877 138 V CB 1.633 33.550 31.823 0.156 0.000 0.996 138 V HN 0.962 nan 8.190 nan 0.000 0.425 139 F N 5.352 125.257 119.950 -0.075 0.000 2.385 139 F HA 0.609 5.137 4.527 0.002 0.000 0.360 139 F C -0.255 175.439 175.800 -0.177 0.000 1.122 139 F CA -0.719 57.048 58.000 -0.388 0.000 1.090 139 F CB 1.336 39.922 39.000 -0.689 0.000 1.150 139 F HN 0.437 nan 8.300 nan 0.000 0.472 140 L N 7.046 128.100 121.223 -0.283 0.000 2.363 140 L HA 0.530 4.872 4.340 0.003 0.000 0.286 140 L C -0.252 176.551 176.870 -0.112 0.000 1.106 140 L CA 0.002 54.758 54.840 -0.142 0.000 0.859 140 L CB -0.226 41.738 42.059 -0.159 0.000 1.223 140 L HN 0.648 nan 8.230 nan 0.000 0.446 141 A N 7.885 130.789 122.820 0.141 0.000 2.303 141 A HA 0.824 5.145 4.320 0.003 0.000 0.317 141 A C -2.510 175.129 177.584 0.091 0.000 1.149 141 A CA -1.496 50.680 52.037 0.231 0.000 0.822 141 A CB 0.185 19.336 19.000 0.252 0.000 1.131 141 A HN 0.598 nan 8.150 nan 0.000 0.493 142 P HA 0.166 nan 4.420 nan 0.000 0.272 142 P C -2.179 175.142 177.300 0.035 0.000 1.223 142 P CA -1.202 61.913 63.100 0.025 0.000 0.784 142 P CB 0.399 32.103 31.700 0.007 0.000 0.923 143 P HA -0.044 nan 4.420 nan 0.000 0.237 143 P C 0.100 177.419 177.300 0.031 0.000 1.178 143 P CA 0.932 64.044 63.100 0.019 0.000 0.766 143 P CB 0.181 31.884 31.700 0.005 0.000 0.876 144 S N -3.194 112.527 115.700 0.035 0.000 2.611 144 S HA 0.093 4.565 4.470 0.003 0.000 0.270 144 S C 0.223 174.874 174.600 0.086 0.000 1.131 144 S CA -0.975 57.267 58.200 0.071 0.000 0.826 144 S CB -0.185 63.049 63.200 0.056 0.000 1.095 144 S HN 0.105 nan 8.310 nan 0.000 0.461 145 W N 1.406 122.711 121.300 0.008 0.000 2.338 145 W HA -0.188 4.474 4.660 0.002 0.000 0.304 145 W C 1.484 178.007 176.519 0.007 0.000 1.212 145 W CA 2.383 59.733 57.345 0.009 0.000 1.264 145 W CB -0.435 29.028 29.460 0.006 0.000 1.142 145 W HN 0.948 nan 8.180 nan 0.000 0.512 146 Q N 0.217 119.951 119.800 -0.109 0.000 2.119 146 Q HA -0.220 4.121 4.340 0.003 0.000 0.201 146 Q C 2.168 178.029 176.000 -0.232 0.000 0.972 146 Q CA 2.025 57.714 55.803 -0.190 0.000 0.847 146 Q CB -0.622 28.113 28.738 -0.005 0.000 0.903 146 Q HN 0.254 nan 8.270 nan 0.000 0.433 147 D N 0.109 120.415 120.400 -0.157 0.000 2.103 147 D HA -0.208 4.433 4.640 0.003 0.000 0.190 147 D C 1.892 178.061 176.300 -0.217 0.000 0.997 147 D CA 1.215 55.130 54.000 -0.141 0.000 0.833 147 D CB 0.081 40.831 40.800 -0.084 0.000 0.961 147 D HN 0.148 nan 8.370 nan 0.000 0.447 148 L N 1.413 122.462 121.223 -0.289 0.000 2.012 148 L HA -0.206 4.136 4.340 0.003 0.000 0.210 148 L C 2.569 179.153 176.870 -0.477 0.000 1.073 148 L CA 1.877 56.505 54.840 -0.353 0.000 0.748 148 L CB -1.142 40.698 42.059 -0.365 0.000 0.891 148 L HN 0.151 nan 8.230 nan 0.000 0.431 149 Q N -0.993 118.348 119.800 -0.766 0.000 2.096 149 Q HA -0.227 4.115 4.340 0.003 0.000 0.204 149 Q C 2.101 177.927 176.000 -0.290 0.000 0.982 149 Q CA 1.894 57.325 55.803 -0.620 0.000 0.850 149 Q CB -0.193 28.122 28.738 -0.705 0.000 0.901 149 Q HN 0.648 nan 8.270 nan 0.000 0.422 150 A N 1.070 123.747 122.820 -0.238 0.000 1.908 150 A HA -0.211 4.110 4.320 0.003 0.000 0.218 150 A C 2.065 179.578 177.584 -0.118 0.000 1.181 150 A CA 1.580 53.534 52.037 -0.137 0.000 0.627 150 A CB -0.510 18.424 19.000 -0.109 0.000 0.818 150 A HN 0.389 nan 8.150 nan 0.000 0.445 151 R N -0.719 119.699 120.500 -0.138 0.000 2.096 151 R HA -0.015 4.326 4.340 0.003 0.000 0.235 151 R C 2.017 178.260 176.300 -0.095 0.000 1.127 151 R CA 1.394 57.431 56.100 -0.105 0.000 0.968 151 R CB -0.459 29.776 30.300 -0.108 0.000 0.861 151 R HN 0.509 nan 8.270 nan 0.000 0.440 152 L N 0.220 121.369 121.223 -0.123 0.000 2.156 152 L HA -0.110 4.231 4.340 0.003 0.000 0.208 152 L C 2.236 179.072 176.870 -0.058 0.000 1.095 152 L CA 1.012 55.799 54.840 -0.089 0.000 0.770 152 L CB -0.193 41.801 42.059 -0.107 0.000 0.914 152 L HN 0.185 nan 8.230 nan 0.000 0.439 153 I N -0.973 119.559 120.570 -0.063 0.000 2.406 153 I HA -0.061 4.110 4.170 0.003 0.000 0.249 153 I C 1.984 178.082 176.117 -0.032 0.000 1.122 153 I CA 0.692 61.971 61.300 -0.036 0.000 1.431 153 I CB -0.792 37.189 38.000 -0.033 0.000 1.087 153 I HN 0.392 nan 8.210 nan 0.000 0.424 154 G N 1.758 110.533 108.800 -0.042 0.000 2.685 154 G HA2 -0.367 3.595 3.960 0.003 0.000 0.329 154 G HA3 -0.367 3.595 3.960 0.003 0.000 0.329 154 G C 0.989 175.874 174.900 -0.024 0.000 1.271 154 G CA 0.520 45.599 45.100 -0.035 0.000 1.003 154 G HN 0.257 nan 8.290 nan 0.000 0.549 155 R N 2.339 122.827 120.500 -0.018 0.000 2.313 155 R HA 0.234 4.576 4.340 0.003 0.000 0.199 155 R C 1.900 178.194 176.300 -0.010 0.000 0.958 155 R CA 1.221 57.313 56.100 -0.013 0.000 1.047 155 R CB -0.649 29.644 30.300 -0.011 0.000 0.955 155 R HN 2.066 nan 8.270 nan 0.000 0.481 156 G N 0.894 109.688 108.800 -0.010 0.000 2.298 156 G HA2 -0.287 3.675 3.960 0.003 0.000 0.287 156 G HA3 -0.287 3.675 3.960 0.003 0.000 0.287 156 G C 0.712 175.611 174.900 -0.002 0.000 1.075 156 G CA 0.303 45.400 45.100 -0.005 0.000 0.960 156 G HN 0.408 nan 8.290 nan 0.000 0.502 157 C N -0.245 119.053 119.300 -0.003 0.000 2.594 157 C HA 0.240 4.702 4.460 0.003 0.000 0.265 157 C C 1.418 176.409 174.990 0.002 0.000 1.351 157 C CA 0.365 59.383 59.018 -0.001 0.000 1.744 157 C CB -0.528 27.211 27.740 -0.002 0.000 1.890 157 C HN 0.674 nan 8.230 nan 0.000 0.551 158 E N 0.917 121.118 120.200 0.002 0.000 2.250 158 E HA 0.334 4.685 4.350 0.003 0.000 0.265 158 E C 0.112 176.717 176.600 0.007 0.000 1.033 158 E CA -0.136 56.267 56.400 0.005 0.000 0.888 158 E CB 0.729 30.432 29.700 0.006 0.000 1.151 158 E HN 0.349 nan 8.360 nan 0.000 0.412 159 T N -1.966 112.593 114.554 0.009 0.000 2.860 159 T HA 0.233 4.585 4.350 0.003 0.000 0.299 159 T C 1.226 175.934 174.700 0.013 0.000 1.045 159 T CA -0.134 61.973 62.100 0.010 0.000 1.071 159 T CB 1.290 70.165 68.868 0.011 0.000 0.985 159 T HN 0.542 nan 8.240 nan 0.000 0.537 160 A N 1.919 124.747 122.820 0.014 0.000 1.903 160 A HA -0.193 4.128 4.320 0.003 0.000 0.219 160 A C 2.090 179.687 177.584 0.021 0.000 1.191 160 A CA 2.121 54.169 52.037 0.018 0.000 0.638 160 A CB -1.092 17.918 19.000 0.017 0.000 0.823 160 A HN 0.988 nan 8.150 nan 0.000 0.451 161 D N -0.313 120.098 120.400 0.018 0.000 2.097 161 D HA -0.119 4.523 4.640 0.003 0.000 0.195 161 D C 2.094 178.407 176.300 0.022 0.000 0.989 161 D CA 1.694 55.706 54.000 0.020 0.000 0.827 161 D CB -0.451 40.358 40.800 0.016 0.000 0.966 161 D HN 0.278 nan 8.370 nan 0.000 0.456 162 V N 1.939 121.865 119.914 0.020 0.000 2.255 162 V HA -0.245 3.876 4.120 0.003 0.000 0.247 162 V C 2.612 178.721 176.094 0.025 0.000 1.051 162 V CA 1.319 63.632 62.300 0.021 0.000 1.018 162 V CB -0.458 31.375 31.823 0.016 0.000 0.641 162 V HN 0.174 nan 8.190 nan 0.000 0.445 163 I N -0.336 120.248 120.570 0.024 0.000 2.179 163 I HA -0.303 3.868 4.170 0.003 0.000 0.242 163 I C 2.658 178.803 176.117 0.047 0.000 1.088 163 I CA 1.812 63.130 61.300 0.029 0.000 1.357 163 I CB -0.454 37.560 38.000 0.025 0.000 1.051 163 I HN 0.344 nan 8.210 nan 0.000 0.409 164 Q N 1.468 121.296 119.800 0.046 0.000 2.061 164 Q HA -0.263 4.079 4.340 0.003 0.000 0.204 164 Q C 2.246 178.281 176.000 0.059 0.000 0.984 164 Q CA 1.899 57.736 55.803 0.056 0.000 0.846 164 Q CB -0.330 28.433 28.738 0.041 0.000 0.902 164 Q HN 0.315 nan 8.270 nan 0.000 0.421 165 R N -0.421 120.106 120.500 0.045 0.000 2.083 165 R HA -0.143 4.199 4.340 0.003 0.000 0.237 165 R C 2.253 178.586 176.300 0.055 0.000 1.137 165 R CA 1.703 57.829 56.100 0.043 0.000 0.951 165 R CB -0.135 30.184 30.300 0.032 0.000 0.851 165 R HN 0.233 nan 8.270 nan 0.000 0.434 166 R N 0.271 120.803 120.500 0.053 0.000 2.091 166 R HA -0.123 4.219 4.340 0.003 0.000 0.238 166 R C 2.432 178.792 176.300 0.100 0.000 1.136 166 R CA 1.645 57.779 56.100 0.057 0.000 0.959 166 R CB -0.430 29.890 30.300 0.034 0.000 0.856 166 R HN 0.312 nan 8.270 nan 0.000 0.437 167 L N 0.596 121.900 121.223 0.136 0.000 2.056 167 L HA -0.181 4.160 4.340 0.003 0.000 0.207 167 L C 1.808 178.840 176.870 0.270 0.000 1.078 167 L CA 1.102 56.107 54.840 0.275 0.000 0.749 167 L CB -0.493 41.744 42.059 0.296 0.000 0.901 167 L HN 0.108 nan 8.230 nan 0.000 0.433 168 D N -0.452 120.034 120.400 0.143 0.000 2.144 168 D HA -0.142 4.500 4.640 0.003 0.000 0.199 168 D C 2.198 178.553 176.300 0.092 0.000 0.984 168 D CA 1.565 55.617 54.000 0.088 0.000 0.834 168 D CB -0.192 40.640 40.800 0.053 0.000 0.955 168 D HN 0.235 nan 8.370 nan 0.000 0.465 169 T N 0.527 115.138 114.554 0.096 0.000 2.821 169 T HA -0.076 4.276 4.350 0.003 0.000 0.267 169 T C 2.003 176.775 174.700 0.120 0.000 1.046 169 T CA 1.326 63.477 62.100 0.086 0.000 1.139 169 T CB -0.216 68.691 68.868 0.065 0.000 0.871 169 T HN 0.182 nan 8.240 nan 0.000 0.454 170 A N 1.877 124.800 122.820 0.172 0.000 1.877 170 A HA -0.109 4.213 4.320 0.003 0.000 0.216 170 A C 2.394 180.149 177.584 0.285 0.000 1.186 170 A CA 1.323 53.501 52.037 0.236 0.000 0.620 170 A CB -0.486 18.686 19.000 0.287 0.000 0.822 170 A HN 0.370 nan 8.150 nan 0.000 0.443 171 R N -0.706 119.947 120.500 0.254 0.000 2.081 171 R HA -0.088 4.253 4.340 0.003 0.000 0.235 171 R C 2.031 178.374 176.300 0.070 0.000 1.131 171 R CA 1.630 57.790 56.100 0.099 0.000 0.960 171 R CB -0.545 29.707 30.300 -0.081 0.000 0.856 171 R HN 0.590 nan 8.270 nan 0.000 0.436 172 I N 0.935 121.548 120.570 0.072 0.000 2.127 172 I HA -0.288 3.884 4.170 0.003 0.000 0.241 172 I C 2.196 178.370 176.117 0.095 0.000 1.075 172 I CA 1.581 62.918 61.300 0.062 0.000 1.334 172 I CB -0.312 37.720 38.000 0.054 0.000 1.040 172 I HN 0.193 nan 8.210 nan 0.000 0.405 173 E N 0.758 121.037 120.200 0.132 0.000 2.049 173 E HA -0.251 4.100 4.350 0.003 0.000 0.198 173 E C 2.324 179.078 176.600 0.257 0.000 1.007 173 E CA 1.385 57.901 56.400 0.193 0.000 0.809 173 E CB -0.315 29.488 29.700 0.171 0.000 0.749 173 E HN 0.431 nan 8.360 nan 0.000 0.450 174 L N 0.611 121.974 121.223 0.234 0.000 2.089 174 L HA -0.268 4.074 4.340 0.003 0.000 0.213 174 L C 2.543 179.382 176.870 -0.052 0.000 1.079 174 L CA 1.152 56.076 54.840 0.140 0.000 0.758 174 L CB -0.514 41.645 42.059 0.168 0.000 0.891 174 L HN 0.189 nan 8.230 nan 0.000 0.433 175 A N -0.388 122.429 122.820 -0.005 0.000 2.070 175 A HA -0.075 4.247 4.320 0.003 0.000 0.220 175 A C 2.419 179.973 177.584 -0.051 0.000 1.159 175 A CA 1.427 53.441 52.037 -0.039 0.000 0.656 175 A CB -0.519 18.473 19.000 -0.012 0.000 0.800 175 A HN 0.421 nan 8.150 nan 0.000 0.453 176 A N 0.279 123.092 122.820 -0.013 0.000 2.119 176 A HA -0.094 4.228 4.320 0.003 0.000 0.217 176 A C 2.060 179.615 177.584 -0.048 0.000 1.153 176 A CA 1.214 53.287 52.037 0.061 0.000 0.692 176 A CB -0.558 18.581 19.000 0.232 0.000 0.799 176 A HN 0.802 nan 8.150 nan 0.000 0.458 177 Q N -0.568 118.928 119.800 -0.507 0.000 2.291 177 Q HA -0.075 4.266 4.340 0.003 0.000 0.206 177 Q C 1.663 177.478 176.000 -0.308 0.000 0.976 177 Q CA 1.471 56.671 55.803 -1.006 0.000 0.875 177 Q CB -0.778 26.929 28.738 -1.720 0.000 0.927 177 Q HN 0.398 nan 8.270 nan 0.000 0.450 178 G N 1.379 110.097 108.800 -0.137 0.000 2.471 178 G HA2 -0.209 3.753 3.960 0.003 0.000 0.219 178 G HA3 -0.209 3.753 3.960 0.003 0.000 0.219 178 G C 0.818 175.764 174.900 0.076 0.000 1.125 178 G CA 0.780 45.865 45.100 -0.023 0.000 0.775 178 G HN 0.385 nan 8.290 nan 0.000 0.548 179 D N -0.155 120.346 120.400 0.168 0.000 2.371 179 D HA 0.034 4.675 4.640 0.003 0.000 0.221 179 D C 0.188 176.537 176.300 0.082 0.000 0.986 179 D CA 0.272 54.345 54.000 0.123 0.000 0.899 179 D CB 0.032 40.887 40.800 0.092 0.000 0.902 179 D HN 0.215 nan 8.370 nan 0.000 0.530 180 F N 1.115 121.072 119.950 0.011 0.000 2.377 180 F HA 0.151 4.680 4.527 0.003 0.000 0.328 180 F C 1.675 177.495 175.800 0.034 0.000 1.094 180 F CA -1.040 56.992 58.000 0.053 0.000 1.093 180 F CB 0.984 40.061 39.000 0.127 0.000 1.214 180 F HN -0.325 nan 8.300 nan 0.000 0.518 181 D N 0.520 121.023 120.400 0.171 0.000 2.097 181 D HA -0.089 4.553 4.640 0.003 0.000 0.195 181 D C 0.463 176.842 176.300 0.133 0.000 0.989 181 D CA 1.666 55.733 54.000 0.111 0.000 0.827 181 D CB 0.229 41.072 40.800 0.072 0.000 0.966 181 D HN 0.228 nan 8.370 nan 0.000 0.456 182 K N 0.049 120.561 120.400 0.187 0.000 2.435 182 K HA 0.509 4.830 4.320 0.003 0.000 0.251 182 K C -0.951 175.747 176.600 0.163 0.000 0.954 182 K CA -0.785 55.587 56.287 0.142 0.000 0.820 182 K CB 3.351 35.919 32.500 0.113 0.000 1.292 182 K HN -0.256 nan 8.250 nan 0.000 0.436 183 V N 1.900 121.878 119.914 0.107 0.000 2.448 183 V HA 0.358 4.479 4.120 0.003 0.000 0.295 183 V C -0.485 175.662 176.094 0.088 0.000 1.025 183 V CA -0.947 61.416 62.300 0.104 0.000 0.859 183 V CB 1.898 33.745 31.823 0.040 0.000 0.988 183 V HN 0.406 nan 8.190 nan 0.000 0.431 184 V N 5.816 125.789 119.914 0.098 0.000 2.357 184 V HA 0.352 4.473 4.120 0.003 0.000 0.284 184 V C -0.005 176.126 176.094 0.062 0.000 1.018 184 V CA -0.616 61.722 62.300 0.064 0.000 0.841 184 V CB 1.980 33.832 31.823 0.048 0.000 0.991 184 V HN 0.630 nan 8.190 nan 0.000 0.437 185 V N 4.670 124.613 119.914 0.048 0.000 2.455 185 V HA 0.154 4.276 4.120 0.003 0.000 0.273 185 V C 0.907 177.016 176.094 0.024 0.000 1.045 185 V CA -0.331 61.994 62.300 0.043 0.000 0.976 185 V CB 1.009 32.853 31.823 0.035 0.000 0.993 185 V HN 0.864 nan 8.190 nan 0.000 0.475 186 N N 4.568 123.279 118.700 0.017 0.000 3.254 186 N HA 0.110 4.852 4.740 0.003 0.000 0.308 186 N C 1.335 176.843 175.510 -0.003 0.000 1.281 186 N CA 0.168 53.218 53.050 -0.000 0.000 1.212 186 N CB -0.226 38.252 38.487 -0.014 0.000 1.478 186 N HN 0.509 nan 8.380 nan 0.000 0.548 187 R N 0.162 120.663 120.500 0.002 0.000 2.115 187 R HA 0.037 4.378 4.340 0.003 0.000 0.226 187 R C 0.131 176.427 176.300 -0.006 0.000 1.100 187 R CA 0.859 56.959 56.100 -0.001 0.000 0.980 187 R CB 0.199 30.502 30.300 0.004 0.000 0.875 187 R HN 0.174 nan 8.270 nan 0.000 0.445 188 R N -0.512 119.983 120.500 -0.007 0.000 2.563 188 R HA 0.042 4.383 4.340 0.003 0.000 0.262 188 R C 0.011 176.304 176.300 -0.011 0.000 1.128 188 R CA -0.374 55.720 56.100 -0.009 0.000 0.969 188 R CB 0.561 30.858 30.300 -0.006 0.000 1.251 188 R HN -0.052 nan 8.270 nan 0.000 0.442 189 L N 3.011 124.225 121.223 -0.015 0.000 1.990 189 L HA -0.077 4.264 4.340 0.003 0.000 0.213 189 L C 1.033 177.894 176.870 -0.015 0.000 1.072 189 L CA 2.272 57.101 54.840 -0.018 0.000 0.755 189 L CB -0.273 41.773 42.059 -0.022 0.000 0.889 189 L HN 0.883 nan 8.230 nan 0.000 0.432 190 E N -0.233 119.960 120.200 -0.012 0.000 2.110 190 E HA -0.179 4.173 4.350 0.003 0.000 0.193 190 E C 2.291 178.887 176.600 -0.006 0.000 0.988 190 E CA 1.578 57.972 56.400 -0.010 0.000 0.804 190 E CB -0.399 29.296 29.700 -0.009 0.000 0.745 190 E HN 0.772 nan 8.360 nan 0.000 0.458 191 S N 0.461 116.159 115.700 -0.004 0.000 2.387 191 S HA 0.015 4.487 4.470 0.003 0.000 0.226 191 S C 2.211 176.812 174.600 0.002 0.000 1.026 191 S CA 0.643 58.843 58.200 0.000 0.000 0.972 191 S CB -0.243 62.958 63.200 0.002 0.000 0.814 191 S HN 0.271 nan 8.310 nan 0.000 0.477 192 A N 1.257 124.077 122.820 -0.000 0.000 1.845 192 A HA -0.096 4.226 4.320 0.003 0.000 0.215 192 A C 2.593 180.177 177.584 0.001 0.000 1.195 192 A CA 1.420 53.458 52.037 0.001 0.000 0.616 192 A CB -1.689 17.308 19.000 -0.005 0.000 0.832 192 A HN 0.720 nan 8.150 nan 0.000 0.443 193 c N -0.542 118.054 118.600 -0.006 0.000 2.385 193 c HA -0.140 4.432 4.570 0.003 0.000 0.275 193 c C 3.174 177.264 174.090 -0.000 0.000 1.207 193 c CA 1.674 57.999 56.329 -0.007 0.000 1.760 193 c CB -1.415 41.087 42.510 -0.014 0.000 2.051 193 c HN 0.681 nan 8.230 nan 0.000 0.467 194 A N -0.351 122.469 122.820 0.001 0.000 1.902 194 A HA -0.187 4.135 4.320 0.003 0.000 0.217 194 A C 2.064 179.655 177.584 0.010 0.000 1.181 194 A CA 1.904 53.944 52.037 0.005 0.000 0.623 194 A CB -0.711 18.292 19.000 0.004 0.000 0.818 194 A HN 0.803 nan 8.150 nan 0.000 0.443 195 E N -0.346 119.861 120.200 0.013 0.000 2.072 195 E HA -0.137 4.214 4.350 0.003 0.000 0.191 195 E C 1.979 178.593 176.600 0.023 0.000 0.985 195 E CA 1.059 57.471 56.400 0.019 0.000 0.801 195 E CB -0.272 29.441 29.700 0.022 0.000 0.750 195 E HN 0.616 nan 8.360 nan 0.000 0.452 196 L N 0.516 121.752 121.223 0.022 0.000 2.046 196 L HA -0.202 4.140 4.340 0.003 0.000 0.208 196 L C 2.499 179.385 176.870 0.026 0.000 1.077 196 L CA 0.767 55.623 54.840 0.027 0.000 0.747 196 L CB -0.377 41.696 42.059 0.024 0.000 0.896 196 L HN 0.038 nan 8.230 nan 0.000 0.432 197 V N -0.950 118.975 119.914 0.019 0.000 2.282 197 V HA -0.343 3.779 4.120 0.003 0.000 0.249 197 V C 2.592 178.698 176.094 0.021 0.000 1.057 197 V CA 2.179 64.490 62.300 0.018 0.000 1.032 197 V CB -0.492 31.338 31.823 0.011 0.000 0.645 197 V HN 0.399 nan 8.190 nan 0.000 0.447 198 S N -0.285 115.427 115.700 0.020 0.000 2.383 198 S HA -0.162 4.310 4.470 0.003 0.000 0.229 198 S C 1.859 176.473 174.600 0.025 0.000 1.030 198 S CA 1.602 59.815 58.200 0.020 0.000 1.002 198 S CB -0.379 62.832 63.200 0.018 0.000 0.829 198 S HN 0.465 nan 8.310 nan 0.000 0.467 199 L N 0.499 121.740 121.223 0.030 0.000 2.056 199 L HA -0.086 4.256 4.340 0.003 0.000 0.207 199 L C 2.213 179.104 176.870 0.036 0.000 1.078 199 L CA 1.077 55.938 54.840 0.035 0.000 0.749 199 L CB -0.419 41.666 42.059 0.043 0.000 0.901 199 L HN 0.284 nan 8.230 nan 0.000 0.433 200 L N -0.493 120.752 121.223 0.036 0.000 2.131 200 L HA -0.064 4.278 4.340 0.003 0.000 0.206 200 L C 1.236 178.127 176.870 0.034 0.000 1.087 200 L CA 0.395 55.259 54.840 0.040 0.000 0.767 200 L CB -0.018 42.067 42.059 0.044 0.000 0.917 200 L HN 0.173 nan 8.230 nan 0.000 0.441 201 V N -1.639 118.292 119.914 0.029 0.000 2.306 201 V HA 0.645 4.767 4.120 0.003 0.000 0.286 201 V C 0.636 176.743 176.094 0.021 0.000 1.404 201 V CA -0.444 61.871 62.300 0.025 0.000 1.467 201 V CB -1.072 30.764 31.823 0.022 0.000 1.459 201 V HN 0.360 nan 8.190 nan 0.000 0.518 202 G N 0.000 108.813 108.800 0.022 0.000 5.446 202 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 202 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 202 G CA 0.000 45.111 45.100 0.019 0.000 0.502 202 G HN 0.000 nan 8.290 nan 0.000 0.925