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 2hyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.205 63.200 0.008 0.000 0.593 2 L N 3.197 124.436 121.223 0.027 0.000 2.500 2 L HA 0.597 4.935 4.340 -0.004 0.000 0.272 2 L C 0.376 177.251 176.870 0.009 0.000 1.149 2 L CA 1.451 56.308 54.840 0.028 0.000 0.897 2 L CB 0.800 42.898 42.059 0.065 0.000 1.178 2 L HN 0.577 nan 8.230 nan 0.000 0.473 3 T N 3.460 118.029 114.554 0.025 0.000 2.838 3 T HA 0.717 5.064 4.350 -0.004 0.000 0.292 3 T C -1.162 173.611 174.700 0.121 0.000 1.113 3 T CA -0.261 61.872 62.100 0.054 0.000 1.008 3 T CB 0.891 69.766 68.868 0.012 0.000 1.259 3 T HN 0.859 nan 8.240 nan 0.000 0.520 4 H N -0.251 118.787 119.070 -0.053 0.000 3.008 4 H HA 0.835 5.389 4.556 -0.004 0.000 0.354 4 H C -0.865 174.423 175.328 -0.066 0.000 1.252 4 H CA -1.169 54.850 56.048 -0.048 0.000 1.117 4 H CB 1.561 31.287 29.762 -0.059 0.000 1.857 4 H HN 0.680 nan 8.280 nan 0.000 0.547 5 R N 1.276 121.639 120.500 -0.230 0.000 2.651 5 R HA 0.358 4.695 4.340 -0.004 0.000 0.278 5 R C -1.643 174.449 176.300 -0.348 0.000 1.010 5 R CA -1.103 54.740 56.100 -0.429 0.000 0.896 5 R CB 1.986 32.071 30.300 -0.357 0.000 1.211 5 R HN 0.782 nan 8.270 nan 0.000 0.456 6 K N 3.333 123.448 120.400 -0.474 0.000 2.185 6 K HA 0.412 4.730 4.320 -0.004 0.000 0.269 6 K C -1.596 174.717 176.600 -0.477 0.000 0.987 6 K CA -0.261 55.865 56.287 -0.267 0.000 0.865 6 K CB 0.754 33.156 32.500 -0.164 0.000 1.090 6 K HN 0.291 nan 8.250 nan 0.000 0.450 7 F N 2.351 122.283 119.950 -0.030 0.000 2.546 7 F HA 0.668 5.192 4.527 -0.004 0.000 0.320 7 F C 0.841 176.636 175.800 -0.008 0.000 1.076 7 F CA 0.198 58.187 58.000 -0.020 0.000 0.928 7 F CB 2.242 41.234 39.000 -0.012 0.000 1.189 7 F HN 0.837 nan 8.300 nan 0.000 0.465 8 G N 0.663 109.559 108.800 0.160 0.000 2.587 8 G HA2 0.310 4.268 3.960 -0.004 0.000 0.212 8 G HA3 0.310 4.268 3.960 -0.004 0.000 0.212 8 G C -0.226 174.704 174.900 0.050 0.000 1.327 8 G CA -0.541 44.618 45.100 0.098 0.000 0.898 8 G HN 1.212 nan 8.290 nan 0.000 0.551 9 G N -1.933 106.894 108.800 0.044 0.000 2.828 9 G HA2 0.708 4.665 3.960 -0.004 0.000 0.244 9 G HA3 0.708 4.665 3.960 -0.004 0.000 0.244 9 G C 1.303 176.216 174.900 0.022 0.000 1.365 9 G CA 1.077 46.194 45.100 0.027 0.000 1.041 9 G HN 1.920 nan 8.290 nan 0.000 0.560 10 S N -1.295 114.416 115.700 0.018 0.000 2.517 10 S HA 0.277 4.745 4.470 -0.004 0.000 0.214 10 S C 1.330 175.944 174.600 0.022 0.000 0.991 10 S CA 0.358 58.567 58.200 0.015 0.000 0.906 10 S CB 0.108 63.314 63.200 0.010 0.000 0.789 10 S HN 0.843 nan 8.310 nan 0.000 0.513 11 G N 0.661 109.478 108.800 0.029 0.000 2.588 11 G HA2 0.523 4.481 3.960 -0.004 0.000 0.278 11 G HA3 0.523 4.481 3.960 -0.004 0.000 0.278 11 G C 0.558 175.485 174.900 0.046 0.000 1.307 11 G CA -0.103 45.017 45.100 0.034 0.000 1.016 11 G HN 1.210 nan 8.290 nan 0.000 0.503 12 G N -1.514 107.317 108.800 0.051 0.000 2.828 12 G HA2 0.264 4.221 3.960 -0.004 0.000 0.463 12 G HA3 0.264 4.221 3.960 -0.004 0.000 0.463 12 G C 0.045 174.986 174.900 0.069 0.000 1.394 12 G CA 0.211 45.352 45.100 0.068 0.000 0.862 12 G HN 1.944 nan 8.290 nan 0.000 0.540 13 S N 0.349 116.105 115.700 0.092 0.000 2.537 13 S HA 0.789 5.256 4.470 -0.004 0.000 0.301 13 S C -2.147 172.526 174.600 0.122 0.000 1.092 13 S CA -0.947 57.308 58.200 0.092 0.000 1.048 13 S CB 1.762 65.016 63.200 0.090 0.000 1.053 13 S HN 0.808 nan 8.310 nan 0.000 0.501 14 P HA 0.476 nan 4.420 nan 0.000 0.269 14 P C -0.859 176.517 177.300 0.127 0.000 1.215 14 P CA -0.396 62.715 63.100 0.019 0.000 0.780 14 P CB 0.085 31.778 31.700 -0.011 0.000 0.898 15 F N -1.953 118.018 119.950 0.035 0.000 2.613 15 F HA 0.739 5.264 4.527 -0.005 0.000 0.314 15 F C -0.566 175.245 175.800 0.019 0.000 1.075 15 F CA -1.193 56.828 58.000 0.035 0.000 0.945 15 F CB 1.290 40.310 39.000 0.033 0.000 1.310 15 F HN 0.244 nan 8.300 nan 0.000 0.467 16 S N 0.336 116.176 115.700 0.233 0.000 2.532 16 S HA 0.562 5.029 4.470 -0.004 0.000 0.301 16 S C 0.918 175.647 174.600 0.215 0.000 1.083 16 S CA -0.054 58.210 58.200 0.108 0.000 1.025 16 S CB 1.270 64.466 63.200 -0.006 0.000 1.056 16 S HN 1.253 nan 8.310 nan 0.000 0.494 17 G N 2.274 111.161 108.800 0.145 0.000 2.448 17 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.219 17 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.219 17 G C 0.458 175.393 174.900 0.059 0.000 1.127 17 G CA 0.454 45.627 45.100 0.121 0.000 0.766 17 G HN 0.606 nan 8.290 nan 0.000 0.552 18 L N 2.129 123.346 121.223 -0.011 0.000 2.282 18 L HA 0.446 4.783 4.340 -0.004 0.000 0.287 18 L C 1.254 178.110 176.870 -0.024 0.000 1.075 18 L CA 0.010 54.818 54.840 -0.053 0.000 0.839 18 L CB 1.105 43.051 42.059 -0.188 0.000 1.219 18 L HN 0.063 nan 8.230 nan 0.000 0.434 19 S N 0.989 116.772 115.700 0.138 0.000 2.506 19 S HA 0.310 4.778 4.470 -0.004 0.000 0.219 19 S C 0.541 175.423 174.600 0.470 0.000 1.031 19 S CA 0.231 58.595 58.200 0.274 0.000 0.911 19 S CB -0.075 63.233 63.200 0.179 0.000 0.812 19 S HN 0.707 nan 8.310 nan 0.000 0.497 20 S N 0.116 116.048 115.700 0.387 0.000 2.565 20 S HA 0.771 5.238 4.470 -0.004 0.000 0.269 20 S C -1.606 173.166 174.600 0.287 0.000 1.153 20 S CA -0.976 57.434 58.200 0.350 0.000 0.835 20 S CB 1.054 64.369 63.200 0.193 0.000 1.122 20 S HN 0.285 nan 8.310 nan 0.000 0.462 21 I N 0.879 121.585 120.570 0.226 0.000 2.692 21 I HA 0.758 4.925 4.170 -0.004 0.000 0.293 21 I C -0.408 175.770 176.117 0.102 0.000 1.200 21 I CA -0.665 60.706 61.300 0.119 0.000 1.036 21 I CB 2.112 40.110 38.000 -0.003 0.000 1.258 21 I HN 1.102 nan 8.210 nan 0.000 0.421 22 A N 4.782 127.696 122.820 0.157 0.000 2.566 22 A HA 0.964 5.281 4.320 -0.004 0.000 0.292 22 A C -1.206 176.528 177.584 0.250 0.000 1.112 22 A CA -0.669 51.531 52.037 0.271 0.000 0.707 22 A CB 2.120 21.230 19.000 0.183 0.000 1.302 22 A HN 0.723 nan 8.150 nan 0.000 0.409 23 V N -1.766 118.289 119.914 0.234 0.000 3.040 23 V HA 0.817 4.935 4.120 -0.004 0.000 0.312 23 V C -0.658 175.449 176.094 0.022 0.000 1.115 23 V CA -1.127 61.256 62.300 0.139 0.000 0.998 23 V CB 1.806 33.759 31.823 0.218 0.000 1.042 23 V HN 0.931 nan 8.190 nan 0.000 0.433 24 R N 1.846 122.368 120.500 0.036 0.000 2.532 24 R HA 0.840 5.178 4.340 -0.004 0.000 0.295 24 R C -0.517 175.808 176.300 0.043 0.000 0.968 24 R CA -0.183 55.934 56.100 0.028 0.000 0.916 24 R CB 1.910 32.261 30.300 0.085 0.000 1.124 24 R HN 1.123 nan 8.270 nan 0.000 0.463 25 S N 0.007 115.718 115.700 0.019 0.000 2.537 25 S HA 0.735 5.203 4.470 -0.004 0.000 0.270 25 S C -0.416 174.199 174.600 0.025 0.000 1.142 25 S CA -0.427 57.800 58.200 0.043 0.000 0.870 25 S CB 2.295 65.526 63.200 0.053 0.000 1.112 25 S HN 0.722 nan 8.310 nan 0.000 0.466 26 G N 1.011 109.819 108.800 0.013 0.000 3.341 26 G HA2 0.397 4.354 3.960 -0.004 0.000 0.186 26 G HA3 0.397 4.354 3.960 -0.004 0.000 0.186 26 G C 0.623 175.469 174.900 -0.090 0.000 1.430 26 G CA 0.168 45.247 45.100 -0.034 0.000 0.961 26 G HN 0.769 nan 8.290 nan 0.000 0.767 27 S N -0.100 115.465 115.700 -0.225 0.000 2.453 27 S HA 0.247 4.714 4.470 -0.004 0.000 0.231 27 S C 0.001 174.372 174.600 -0.382 0.000 1.005 27 S CA 1.001 58.982 58.200 -0.366 0.000 0.949 27 S CB -0.254 62.599 63.200 -0.579 0.000 0.774 27 S HN 0.364 nan 8.310 nan 0.000 0.510 28 Y N -0.807 119.450 120.300 -0.073 0.000 2.705 28 Y HA 0.584 5.133 4.550 -0.002 0.000 0.332 28 Y C -0.553 175.331 175.900 -0.027 0.000 1.157 28 Y CA -1.900 56.160 58.100 -0.067 0.000 1.091 28 Y CB -0.059 38.282 38.460 -0.197 0.000 1.301 28 Y HN -0.213 nan 8.280 nan 0.000 0.488 29 L N 1.860 123.216 121.223 0.222 0.000 2.433 29 L HA 0.166 4.504 4.340 -0.004 0.000 0.275 29 L C 0.292 177.261 176.870 0.165 0.000 1.128 29 L CA 0.502 55.440 54.840 0.163 0.000 0.875 29 L CB -0.011 42.140 42.059 0.154 0.000 1.171 29 L HN 0.632 nan 8.230 nan 0.000 0.463 30 D N 1.803 122.309 120.400 0.176 0.000 2.183 30 D HA 0.249 4.886 4.640 -0.004 0.000 0.205 30 D C 0.343 176.715 176.300 0.121 0.000 0.962 30 D CA 1.063 55.204 54.000 0.234 0.000 0.849 30 D CB 0.333 41.260 40.800 0.212 0.000 0.978 30 D HN 0.613 nan 8.370 nan 0.000 0.488 31 A N -0.300 122.555 122.820 0.058 0.000 2.606 31 A HA 0.655 4.972 4.320 -0.004 0.000 0.293 31 A C -1.773 175.797 177.584 -0.023 0.000 1.082 31 A CA -0.615 51.381 52.037 -0.068 0.000 0.685 31 A CB 1.129 19.941 19.000 -0.312 0.000 1.284 31 A HN 0.097 nan 8.150 nan 0.000 0.408 32 I N 0.575 121.125 120.570 -0.034 0.000 2.569 32 I HA 0.702 4.870 4.170 -0.004 0.000 0.296 32 I C -1.737 174.391 176.117 0.018 0.000 1.028 32 I CA -1.173 60.158 61.300 0.053 0.000 1.082 32 I CB 1.639 39.709 38.000 0.117 0.000 1.264 32 I HN 0.498 nan 8.210 nan 0.000 0.429 33 I N 8.080 128.686 120.570 0.062 0.000 2.410 33 I HA 0.418 4.586 4.170 -0.004 0.000 0.286 33 I C -0.691 175.493 176.117 0.110 0.000 1.009 33 I CA 0.003 61.338 61.300 0.057 0.000 1.111 33 I CB 1.463 39.511 38.000 0.080 0.000 1.262 33 I HN 0.308 nan 8.210 nan 0.000 0.443 34 I N 5.514 126.164 120.570 0.133 0.000 2.389 34 I HA 0.322 4.490 4.170 -0.004 0.000 0.288 34 I C -0.308 175.886 176.117 0.128 0.000 0.999 34 I CA -0.579 60.810 61.300 0.148 0.000 1.129 34 I CB 1.355 39.459 38.000 0.174 0.000 1.288 34 I HN 0.558 nan 8.210 nan 0.000 0.444 35 D N 5.284 125.760 120.400 0.128 0.000 2.733 35 D HA -0.229 4.409 4.640 -0.004 0.000 0.232 35 D C 1.166 177.516 176.300 0.084 0.000 1.161 35 D CA 1.632 55.697 54.000 0.109 0.000 0.653 35 D CB -1.077 39.780 40.800 0.095 0.000 1.052 35 D HN 1.152 nan 8.370 nan 0.000 0.424 36 G N -2.451 106.398 108.800 0.082 0.000 2.176 36 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.253 36 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.253 36 G C 0.337 175.260 174.900 0.039 0.000 0.979 36 G CA 0.180 45.316 45.100 0.060 0.000 0.641 36 G HN 0.627 nan 8.290 nan 0.000 0.530 37 V N 2.320 122.249 119.914 0.024 0.000 2.432 37 V HA 0.407 4.525 4.120 -0.004 0.000 0.275 37 V C 0.739 176.703 176.094 -0.217 0.000 1.043 37 V CA -1.038 61.224 62.300 -0.064 0.000 0.925 37 V CB 1.505 33.303 31.823 -0.042 0.000 0.985 37 V HN 0.382 nan 8.190 nan 0.000 0.466 38 H N 5.785 124.663 119.070 -0.320 0.000 2.819 38 H HA 0.285 4.838 4.556 -0.005 0.000 0.303 38 H C -0.922 174.088 175.328 -0.530 0.000 1.058 38 H CA -0.153 55.715 56.048 -0.300 0.000 1.471 38 H CB 0.391 30.070 29.762 -0.139 0.000 1.480 38 H HN 0.681 nan 8.280 nan 0.000 0.517 39 H N 3.561 122.469 119.070 -0.269 0.000 2.727 39 H HA 0.395 4.949 4.556 -0.004 0.000 0.330 39 H C 0.616 175.804 175.328 -0.233 0.000 0.986 39 H CA 0.025 55.986 56.048 -0.144 0.000 1.251 39 H CB 1.616 31.348 29.762 -0.050 0.000 1.493 39 H HN 1.034 nan 8.280 nan 0.000 0.515 40 G N 1.505 110.294 108.800 -0.018 0.000 2.293 40 G HA2 0.138 4.095 3.960 -0.004 0.000 0.282 40 G HA3 0.138 4.095 3.960 -0.004 0.000 0.282 40 G C -0.199 174.759 174.900 0.098 0.000 1.299 40 G CA -0.432 44.666 45.100 -0.003 0.000 1.018 40 G HN 0.775 nan 8.290 nan 0.000 0.478 41 G N -1.502 107.346 108.800 0.080 0.000 2.531 41 G HA2 0.544 4.502 3.960 -0.004 0.000 0.281 41 G HA3 0.544 4.502 3.960 -0.004 0.000 0.281 41 G C 0.919 175.930 174.900 0.184 0.000 1.382 41 G CA 0.933 46.084 45.100 0.084 0.000 1.045 41 G HN 1.415 nan 8.290 nan 0.000 0.533 42 S N -0.749 115.008 115.700 0.096 0.000 2.554 42 S HA 0.300 4.768 4.470 -0.004 0.000 0.226 42 S C 1.097 175.744 174.600 0.078 0.000 0.980 42 S CA 0.030 58.278 58.200 0.080 0.000 0.939 42 S CB 0.529 63.740 63.200 0.019 0.000 0.832 42 S HN 0.842 nan 8.310 nan 0.000 0.486 43 G N 0.793 109.652 108.800 0.099 0.000 2.588 43 G HA2 0.545 4.502 3.960 -0.004 0.000 0.281 43 G HA3 0.545 4.502 3.960 -0.004 0.000 0.281 43 G C 0.611 175.574 174.900 0.105 0.000 1.236 43 G CA 0.044 45.209 45.100 0.109 0.000 0.969 43 G HN 0.649 nan 8.290 nan 0.000 0.504 44 G N -0.225 108.624 108.800 0.082 0.000 2.641 44 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.254 44 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.254 44 G C -0.360 174.558 174.900 0.030 0.000 1.315 44 G CA 0.068 45.198 45.100 0.050 0.000 0.907 44 G HN 0.962 nan 8.290 nan 0.000 0.572 45 N N -0.636 118.067 118.700 0.005 0.000 2.321 45 N HA 0.529 5.267 4.740 -0.004 0.000 0.299 45 N C -0.422 175.062 175.510 -0.043 0.000 1.048 45 N CA -0.718 52.323 53.050 -0.015 0.000 0.836 45 N CB 1.880 40.351 38.487 -0.026 0.000 1.269 45 N HN 0.671 nan 8.380 nan 0.000 0.486 46 L N 1.807 123.012 121.223 -0.030 0.000 2.360 46 L HA 0.222 4.560 4.340 -0.004 0.000 0.276 46 L C 0.686 177.494 176.870 -0.104 0.000 1.121 46 L CA 0.081 54.898 54.840 -0.038 0.000 0.845 46 L CB 0.097 42.160 42.059 0.006 0.000 1.143 46 L HN 0.674 nan 8.230 nan 0.000 0.452 47 S N 5.935 121.520 115.700 -0.192 0.000 2.632 47 S HA 0.619 5.087 4.470 -0.004 0.000 0.267 47 S C -2.354 172.204 174.600 -0.070 0.000 1.276 47 S CA -1.145 56.869 58.200 -0.310 0.000 0.998 47 S CB 0.372 63.114 63.200 -0.764 0.000 0.953 47 S HN 0.605 nan 8.310 nan 0.000 0.547 48 P HA 0.131 nan 4.420 nan 0.000 0.267 48 P C -0.444 176.980 177.300 0.206 0.000 1.201 48 P CA -0.010 63.145 63.100 0.092 0.000 0.775 48 P CB -0.116 31.653 31.700 0.114 0.000 0.854 49 T N 2.842 117.494 114.554 0.164 0.000 2.780 49 T HA 0.259 4.606 4.350 -0.004 0.000 0.294 49 T C -0.280 174.532 174.700 0.186 0.000 0.949 49 T CA 0.101 62.313 62.100 0.187 0.000 1.074 49 T CB -0.337 68.596 68.868 0.108 0.000 0.910 49 T HN 0.162 nan 8.240 nan 0.000 0.501 50 F N 3.617 123.618 119.950 0.085 0.000 2.411 50 F HA 0.394 4.918 4.527 -0.006 0.000 0.355 50 F C 0.316 176.019 175.800 -0.162 0.000 1.117 50 F CA -0.446 57.535 58.000 -0.032 0.000 1.139 50 F CB 0.731 39.682 39.000 -0.082 0.000 1.120 50 F HN 0.371 nan 8.300 nan 0.000 0.493 51 T N 7.248 121.513 114.554 -0.482 0.000 2.779 51 T HA 0.384 4.731 4.350 -0.004 0.000 0.280 51 T C -0.617 173.891 174.700 -0.321 0.000 0.987 51 T CA -0.252 61.724 62.100 -0.207 0.000 0.966 51 T CB 0.296 69.099 68.868 -0.108 0.000 0.933 51 T HN 0.232 nan 8.240 nan 0.000 0.442 52 F N 1.999 122.023 119.950 0.123 0.000 2.484 52 F HA 0.474 4.999 4.527 -0.003 0.000 0.360 52 F C 1.497 177.345 175.800 0.080 0.000 1.101 52 F CA -0.154 57.954 58.000 0.181 0.000 1.251 52 F CB 0.443 39.575 39.000 0.219 0.000 1.132 52 F HN 0.654 nan 8.300 nan 0.000 0.570 53 G N 1.116 110.038 108.800 0.203 0.000 2.621 53 G HA2 0.315 4.273 3.960 -0.004 0.000 0.271 53 G HA3 0.315 4.273 3.960 -0.004 0.000 0.271 53 G C -0.649 174.356 174.900 0.174 0.000 1.236 53 G CA -0.856 44.319 45.100 0.126 0.000 0.958 53 G HN 0.617 nan 8.290 nan 0.000 0.512 54 S N -0.802 114.975 115.700 0.127 0.000 2.549 54 S HA 0.393 4.861 4.470 -0.004 0.000 0.286 54 S C 1.430 176.112 174.600 0.138 0.000 1.314 54 S CA 0.546 58.826 58.200 0.133 0.000 1.062 54 S CB 0.943 64.205 63.200 0.104 0.000 0.865 54 S HN 1.967 nan 8.310 nan 0.000 0.498 55 G N 1.521 110.415 108.800 0.157 0.000 2.180 55 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.263 55 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.263 55 G C -0.133 174.893 174.900 0.210 0.000 0.989 55 G CA 0.622 45.828 45.100 0.177 0.000 0.692 55 G HN 0.777 nan 8.290 nan 0.000 0.526 56 E N -0.100 120.234 120.200 0.223 0.000 2.175 56 E HA 0.650 4.998 4.350 -0.004 0.000 0.278 56 E C -0.038 176.752 176.600 0.316 0.000 0.969 56 E CA -1.185 55.339 56.400 0.205 0.000 0.796 56 E CB 0.612 30.488 29.700 0.295 0.000 1.104 56 E HN 0.567 nan 8.360 nan 0.000 0.395 57 Y N 1.227 121.662 120.300 0.226 0.000 2.615 57 Y HA 0.495 5.043 4.550 -0.004 0.000 0.341 57 Y C -0.834 175.142 175.900 0.127 0.000 1.089 57 Y CA -1.409 56.727 58.100 0.061 0.000 1.049 57 Y CB 0.493 38.931 38.460 -0.036 0.000 1.296 57 Y HN 0.282 nan 8.280 nan 0.000 0.470 58 I N 2.670 123.337 120.570 0.162 0.000 2.452 58 I HA 0.102 4.270 4.170 -0.004 0.000 0.287 58 I C 0.711 176.944 176.117 0.193 0.000 1.079 58 I CA 0.368 61.696 61.300 0.048 0.000 1.387 58 I CB 1.251 39.096 38.000 -0.257 0.000 1.404 58 I HN 0.878 nan 8.210 nan 0.000 0.522 59 S N 4.241 120.036 115.700 0.158 0.000 2.505 59 S HA 0.239 4.706 4.470 -0.004 0.000 0.216 59 S C 0.418 175.093 174.600 0.125 0.000 1.018 59 S CA -0.314 58.009 58.200 0.206 0.000 0.911 59 S CB 0.242 63.534 63.200 0.153 0.000 0.818 59 S HN 0.666 nan 8.310 nan 0.000 0.497 60 N N 0.818 119.575 118.700 0.095 0.000 2.324 60 N HA 0.524 5.262 4.740 -0.004 0.000 0.285 60 N C -1.737 173.826 175.510 0.089 0.000 1.076 60 N CA -0.192 52.900 53.050 0.070 0.000 0.864 60 N CB 1.993 40.523 38.487 0.072 0.000 1.632 60 N HN 0.373 nan 8.380 nan 0.000 0.478 61 M N 0.783 120.410 119.600 0.045 0.000 2.365 61 M HA 0.372 4.849 4.480 -0.004 0.000 0.287 61 M C -1.784 174.542 176.300 0.043 0.000 1.154 61 M CA -0.176 55.172 55.300 0.080 0.000 0.941 61 M CB 2.112 34.726 32.600 0.023 0.000 1.704 61 M HN 0.356 nan 8.290 nan 0.000 0.479 62 T N 5.645 120.241 114.554 0.069 0.000 2.812 62 T HA 0.649 4.997 4.350 -0.004 0.000 0.282 62 T C -0.811 173.920 174.700 0.053 0.000 0.990 62 T CA -0.443 61.679 62.100 0.037 0.000 0.960 62 T CB 0.911 69.791 68.868 0.020 0.000 0.948 62 T HN 0.529 nan 8.240 nan 0.000 0.438 63 I N 3.285 123.877 120.570 0.038 0.000 2.436 63 I HA 0.459 4.626 4.170 -0.004 0.000 0.289 63 I C 0.241 176.380 176.117 0.038 0.000 1.010 63 I CA -0.984 60.346 61.300 0.050 0.000 1.098 63 I CB 1.878 39.905 38.000 0.045 0.000 1.266 63 I HN 0.325 nan 8.210 nan 0.000 0.434 64 R N 4.116 124.646 120.500 0.049 0.000 2.349 64 R HA 0.632 4.970 4.340 -0.004 0.000 0.299 64 R C -0.546 175.786 176.300 0.054 0.000 1.027 64 R CA -0.455 55.672 56.100 0.045 0.000 0.958 64 R CB 1.702 32.031 30.300 0.048 0.000 1.047 64 R HN 0.792 nan 8.270 nan 0.000 0.468 65 S N -0.013 115.709 115.700 0.037 0.000 2.543 65 S HA 0.598 5.065 4.470 -0.004 0.000 0.273 65 S C -0.339 174.259 174.600 -0.004 0.000 1.152 65 S CA -0.680 57.536 58.200 0.026 0.000 0.910 65 S CB 2.112 65.325 63.200 0.021 0.000 1.105 65 S HN 0.707 nan 8.310 nan 0.000 0.465 66 G N 1.067 109.845 108.800 -0.037 0.000 3.054 66 G HA2 0.383 4.341 3.960 -0.004 0.000 0.201 66 G HA3 0.383 4.341 3.960 -0.004 0.000 0.201 66 G C -0.136 174.674 174.900 -0.149 0.000 1.694 66 G CA -0.166 44.882 45.100 -0.087 0.000 0.742 66 G HN 0.584 nan 8.290 nan 0.000 0.790 67 D N -0.558 119.662 120.400 -0.301 0.000 2.269 67 D HA 0.138 4.775 4.640 -0.004 0.000 0.208 67 D C -0.041 176.005 176.300 -0.424 0.000 0.963 67 D CA 0.941 54.683 54.000 -0.431 0.000 0.864 67 D CB 0.125 40.486 40.800 -0.733 0.000 0.936 67 D HN 0.173 nan 8.370 nan 0.000 0.505 68 Y N -0.587 119.618 120.300 -0.158 0.000 2.693 68 Y HA 0.383 4.930 4.550 -0.005 0.000 0.331 68 Y C 0.415 176.259 175.900 -0.094 0.000 1.092 68 Y CA -1.662 56.335 58.100 -0.171 0.000 1.131 68 Y CB 0.647 38.859 38.460 -0.413 0.000 1.318 68 Y HN -0.321 nan 8.280 nan 0.000 0.510 69 I N 1.854 122.514 120.570 0.150 0.000 2.379 69 I HA 0.081 4.248 4.170 -0.004 0.000 0.290 69 I C -0.047 176.162 176.117 0.154 0.000 1.063 69 I CA 0.051 61.423 61.300 0.120 0.000 1.351 69 I CB 0.514 38.584 38.000 0.116 0.000 1.410 69 I HN 0.721 nan 8.210 nan 0.000 0.505 70 D N 3.925 124.420 120.400 0.158 0.000 2.277 70 D HA 0.013 4.650 4.640 -0.004 0.000 0.209 70 D C 0.629 177.029 176.300 0.167 0.000 0.970 70 D CA 0.946 55.080 54.000 0.224 0.000 0.874 70 D CB 0.401 41.315 40.800 0.190 0.000 0.982 70 D HN 0.455 nan 8.370 nan 0.000 0.504 71 N N -0.142 118.634 118.700 0.127 0.000 2.598 71 N HA 0.360 5.097 4.740 -0.004 0.000 0.263 71 N C -2.056 173.522 175.510 0.114 0.000 1.254 71 N CA -0.549 52.566 53.050 0.107 0.000 0.863 71 N CB 1.817 40.342 38.487 0.064 0.000 1.586 71 N HN 0.003 nan 8.380 nan 0.000 0.491 72 I N 1.163 121.815 120.570 0.136 0.000 2.722 72 I HA 0.547 4.715 4.170 -0.004 0.000 0.295 72 I C -1.034 175.155 176.117 0.121 0.000 1.161 72 I CA -0.273 61.128 61.300 0.167 0.000 1.032 72 I CB 1.781 39.941 38.000 0.267 0.000 1.244 72 I HN 0.701 nan 8.210 nan 0.000 0.421 73 S N 5.697 121.457 115.700 0.100 0.000 2.588 73 S HA 0.839 5.306 4.470 -0.004 0.000 0.275 73 S C -0.951 173.731 174.600 0.137 0.000 1.130 73 S CA -0.637 57.568 58.200 0.007 0.000 0.855 73 S CB 2.112 65.243 63.200 -0.116 0.000 1.116 73 S HN 0.673 nan 8.310 nan 0.000 0.472 74 F N -1.151 118.848 119.950 0.082 0.000 2.685 74 F HA 0.885 5.411 4.527 -0.002 0.000 0.315 74 F C -0.860 174.924 175.800 -0.026 0.000 1.126 74 F CA -0.934 57.074 58.000 0.014 0.000 0.950 74 F CB 1.144 40.139 39.000 -0.007 0.000 1.360 74 F HN 0.835 nan 8.300 nan 0.000 0.469 75 E N 0.200 120.588 120.200 0.313 0.000 2.369 75 E HA 0.595 4.943 4.350 -0.004 0.000 0.270 75 E C -1.405 175.341 176.600 0.244 0.000 0.909 75 E CA -0.907 55.607 56.400 0.190 0.000 0.775 75 E CB 2.524 32.276 29.700 0.087 0.000 1.270 75 E HN 0.947 nan 8.360 nan 0.000 0.445 76 T N -0.408 114.251 114.554 0.176 0.000 2.950 76 T HA 0.211 4.559 4.350 -0.004 0.000 0.288 76 T C 1.041 175.727 174.700 -0.023 0.000 1.035 76 T CA -0.664 61.505 62.100 0.115 0.000 1.028 76 T CB 0.990 69.995 68.868 0.228 0.000 1.109 76 T HN 0.582 nan 8.240 nan 0.000 0.514 77 N N 0.858 119.411 118.700 -0.244 0.000 2.585 77 N HA -0.091 4.646 4.740 -0.004 0.000 0.188 77 N C 0.929 176.371 175.510 -0.113 0.000 1.102 77 N CA 0.804 53.690 53.050 -0.274 0.000 0.920 77 N CB -0.537 37.554 38.487 -0.661 0.000 0.963 77 N HN 0.703 nan 8.380 nan 0.000 0.447 78 M N -0.633 118.942 119.600 -0.041 0.000 2.560 78 M HA 0.277 4.754 4.480 -0.004 0.000 0.297 78 M C 0.749 177.073 176.300 0.041 0.000 1.201 78 M CA 0.088 55.395 55.300 0.011 0.000 0.973 78 M CB 0.622 33.242 32.600 0.035 0.000 1.401 78 M HN 0.238 nan 8.290 nan 0.000 0.497 79 G N 1.444 110.269 108.800 0.042 0.000 2.153 79 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.252 79 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.252 79 G C -0.045 174.899 174.900 0.073 0.000 0.994 79 G CA -0.026 45.102 45.100 0.047 0.000 0.698 79 G HN 0.467 nan 8.290 nan 0.000 0.521 80 R N 0.004 120.581 120.500 0.128 0.000 2.349 80 R HA 0.651 4.989 4.340 -0.004 0.000 0.299 80 R C 0.544 176.942 176.300 0.164 0.000 1.027 80 R CA -0.445 55.775 56.100 0.200 0.000 0.958 80 R CB 0.930 31.439 30.300 0.348 0.000 1.047 80 R HN 0.213 nan 8.270 nan 0.000 0.468 81 R N 2.026 122.588 120.500 0.104 0.000 2.637 81 R HA 0.377 4.715 4.340 -0.004 0.000 0.291 81 R C -1.285 174.930 176.300 -0.141 0.000 0.963 81 R CA -0.775 55.287 56.100 -0.063 0.000 0.901 81 R CB 1.681 31.936 30.300 -0.075 0.000 1.160 81 R HN 0.428 nan 8.270 nan 0.000 0.457 82 F N 1.387 120.919 119.950 -0.697 0.000 2.518 82 F HA 0.506 5.032 4.527 -0.001 0.000 0.323 82 F C 0.345 175.755 175.800 -0.649 0.000 1.129 82 F CA 0.459 58.022 58.000 -0.730 0.000 0.920 82 F CB 1.480 39.539 39.000 -1.569 0.000 1.160 82 F HN 0.812 nan 8.300 nan 0.000 0.440 83 G N 5.554 113.673 108.800 -1.134 0.000 2.584 83 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.229 83 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.229 83 G C -2.840 171.614 174.900 -0.743 0.000 1.320 83 G CA -0.654 43.627 45.100 -1.366 0.000 0.891 83 G HN 0.651 nan 8.290 nan 0.000 0.573 84 P HA 0.450 nan 4.420 nan 0.000 0.268 84 P C -1.261 175.693 177.300 -0.577 0.000 1.205 84 P CA 0.366 63.206 63.100 -0.432 0.000 0.771 84 P CB 0.319 31.891 31.700 -0.213 0.000 0.858 85 Y N 0.735 120.945 120.300 -0.149 0.000 2.409 85 Y HA 0.607 5.152 4.550 -0.007 0.000 0.343 85 Y C 1.149 177.027 175.900 -0.037 0.000 0.973 85 Y CA 0.429 58.456 58.100 -0.121 0.000 1.064 85 Y CB 2.145 40.506 38.460 -0.166 0.000 1.207 85 Y HN 0.901 nan 8.280 nan 0.000 0.452 86 G N 0.685 109.564 108.800 0.131 0.000 2.297 86 G HA2 0.332 4.289 3.960 -0.004 0.000 0.209 86 G HA3 0.332 4.289 3.960 -0.004 0.000 0.209 86 G C -0.340 174.577 174.900 0.028 0.000 1.267 86 G CA -0.405 44.746 45.100 0.086 0.000 1.127 86 G HN 1.029 nan 8.290 nan 0.000 0.498 87 G N -1.541 107.270 108.800 0.019 0.000 2.795 87 G HA2 0.682 4.639 3.960 -0.004 0.000 0.267 87 G HA3 0.682 4.639 3.960 -0.004 0.000 0.267 87 G C 1.132 176.036 174.900 0.008 0.000 1.362 87 G CA 1.161 46.248 45.100 -0.020 0.000 1.048 87 G HN 1.876 nan 8.290 nan 0.000 0.547 88 S N -1.312 114.387 115.700 -0.002 0.000 2.524 88 S HA 0.317 4.785 4.470 -0.004 0.000 0.215 88 S C 1.351 175.966 174.600 0.025 0.000 0.986 88 S CA 0.388 58.592 58.200 0.008 0.000 0.911 88 S CB 0.112 63.308 63.200 -0.006 0.000 0.805 88 S HN 0.909 nan 8.310 nan 0.000 0.501 89 G N 1.104 109.933 108.800 0.048 0.000 2.593 89 G HA2 0.444 4.402 3.960 -0.004 0.000 0.279 89 G HA3 0.444 4.402 3.960 -0.004 0.000 0.279 89 G C 0.741 175.679 174.900 0.064 0.000 1.329 89 G CA 0.056 45.199 45.100 0.071 0.000 1.036 89 G HN 1.342 nan 8.290 nan 0.000 0.555 90 G N -1.791 107.039 108.800 0.050 0.000 2.752 90 G HA2 0.137 4.095 3.960 -0.004 0.000 0.234 90 G HA3 0.137 4.095 3.960 -0.004 0.000 0.234 90 G C -0.084 174.826 174.900 0.017 0.000 1.367 90 G CA 0.157 45.274 45.100 0.027 0.000 0.879 90 G HN 1.551 nan 8.290 nan 0.000 0.563 91 S N -0.371 115.335 115.700 0.011 0.000 2.513 91 S HA 0.796 5.264 4.470 -0.004 0.000 0.299 91 S C 0.513 175.119 174.600 0.009 0.000 1.087 91 S CA 0.184 58.388 58.200 0.007 0.000 1.012 91 S CB 1.830 65.030 63.200 0.000 0.000 1.044 91 S HN 1.957 nan 8.310 nan 0.000 0.485 92 A N 2.808 125.632 122.820 0.008 0.000 2.450 92 A HA 0.509 4.826 4.320 -0.004 0.000 0.255 92 A C -0.064 177.522 177.584 0.003 0.000 1.096 92 A CA -0.323 51.719 52.037 0.008 0.000 0.778 92 A CB -0.301 18.702 19.000 0.005 0.000 1.031 92 A HN 0.848 nan 8.150 nan 0.000 0.494 93 N N 0.151 118.853 118.700 0.003 0.000 2.269 93 N HA 0.622 5.360 4.740 -0.004 0.000 0.304 93 N C -1.107 174.397 175.510 -0.010 0.000 1.072 93 N CA -0.361 52.686 53.050 -0.005 0.000 0.802 93 N CB 2.191 40.674 38.487 -0.008 0.000 1.348 93 N HN 0.562 nan 8.380 nan 0.000 0.484 94 T N 1.530 116.073 114.554 -0.017 0.000 2.861 94 T HA 0.446 4.794 4.350 -0.004 0.000 0.287 94 T C -0.619 174.050 174.700 -0.052 0.000 1.003 94 T CA -0.559 61.527 62.100 -0.024 0.000 0.977 94 T CB 0.752 69.614 68.868 -0.009 0.000 0.996 94 T HN 0.148 nan 8.240 nan 0.000 0.448 95 L N 3.158 124.328 121.223 -0.088 0.000 2.282 95 L HA 0.579 4.916 4.340 -0.004 0.000 0.288 95 L C 0.162 176.988 176.870 -0.074 0.000 1.033 95 L CA -0.634 54.115 54.840 -0.151 0.000 0.807 95 L CB 1.290 43.132 42.059 -0.362 0.000 1.209 95 L HN 0.670 nan 8.230 nan 0.000 0.423 96 S N 2.425 118.107 115.700 -0.030 0.000 2.482 96 S HA 0.458 4.926 4.470 -0.004 0.000 0.303 96 S C -0.200 174.438 174.600 0.063 0.000 1.091 96 S CA -0.918 57.295 58.200 0.022 0.000 1.057 96 S CB 1.576 64.793 63.200 0.028 0.000 1.031 96 S HN 0.679 nan 8.310 nan 0.000 0.485 97 N N 0.192 118.956 118.700 0.108 0.000 2.699 97 N HA -0.120 4.618 4.740 -0.004 0.000 0.257 97 N C -0.451 175.209 175.510 0.249 0.000 1.077 97 N CA 0.978 54.145 53.050 0.196 0.000 0.702 97 N CB -1.388 37.211 38.487 0.186 0.000 0.886 97 N HN 0.950 nan 8.380 nan 0.000 0.549 98 V N -2.430 117.618 119.914 0.224 0.000 3.158 98 V HA 0.732 4.850 4.120 -0.004 0.000 0.311 98 V C 0.106 176.353 176.094 0.256 0.000 1.181 98 V CA -0.981 61.414 62.300 0.158 0.000 1.054 98 V CB 2.810 34.638 31.823 0.009 0.000 1.085 98 V HN 0.248 nan 8.190 nan 0.000 0.446 99 K N 1.517 121.981 120.400 0.106 0.000 2.507 99 K HA 0.637 4.955 4.320 -0.004 0.000 0.253 99 K C -1.317 175.284 176.600 0.003 0.000 0.969 99 K CA -0.586 55.704 56.287 0.006 0.000 0.908 99 K CB 1.805 34.096 32.500 -0.349 0.000 1.127 99 K HN 0.713 nan 8.250 nan 0.000 0.437 100 V N 6.451 126.383 119.914 0.030 0.000 2.529 100 V HA -0.030 4.087 4.120 -0.004 0.000 0.292 100 V C 1.423 177.479 176.094 -0.064 0.000 1.028 100 V CA -0.078 62.219 62.300 -0.005 0.000 1.074 100 V CB 0.673 32.441 31.823 -0.093 0.000 0.958 100 V HN 0.819 nan 8.190 nan 0.000 0.481 101 I N 2.603 123.162 120.570 -0.019 0.000 2.628 101 I HA 0.149 4.316 4.170 -0.004 0.000 0.255 101 I C 0.738 176.825 176.117 -0.050 0.000 1.119 101 I CA 0.935 62.198 61.300 -0.061 0.000 1.448 101 I CB -0.152 37.815 38.000 -0.054 0.000 1.133 101 I HN 0.741 nan 8.210 nan 0.000 0.438 102 Q N 0.018 119.836 119.800 0.031 0.000 2.472 102 Q HA 0.557 4.894 4.340 -0.004 0.000 0.281 102 Q C -1.766 174.309 176.000 0.125 0.000 0.997 102 Q CA -0.280 55.544 55.803 0.036 0.000 0.828 102 Q CB 2.411 31.133 28.738 -0.027 0.000 1.443 102 Q HN 0.165 nan 8.270 nan 0.000 0.390 103 I N 3.344 123.963 120.570 0.082 0.000 2.439 103 I HA 0.489 4.657 4.170 -0.004 0.000 0.283 103 I C -0.527 175.645 176.117 0.091 0.000 1.023 103 I CA -0.800 60.554 61.300 0.090 0.000 1.100 103 I CB 1.472 39.492 38.000 0.033 0.000 1.238 103 I HN 0.527 nan 8.210 nan 0.000 0.445 104 N N 3.458 122.242 118.700 0.140 0.000 2.776 104 N HA 0.869 5.607 4.740 -0.004 0.000 0.319 104 N C 0.078 175.606 175.510 0.030 0.000 1.316 104 N CA -0.497 52.601 53.050 0.079 0.000 0.890 104 N CB 1.718 40.308 38.487 0.172 0.000 1.165 104 N HN 0.758 nan 8.380 nan 0.000 0.596 105 G N -1.494 107.301 108.800 -0.008 0.000 2.323 105 G HA2 0.415 4.372 3.960 -0.004 0.000 0.291 105 G HA3 0.415 4.372 3.960 -0.004 0.000 0.291 105 G C -1.885 172.999 174.900 -0.027 0.000 1.278 105 G CA -0.449 44.645 45.100 -0.010 0.000 0.860 105 G HN 0.460 nan 8.290 nan 0.000 0.504 106 S N -1.021 114.675 115.700 -0.005 0.000 2.540 106 S HA 0.897 5.365 4.470 -0.004 0.000 0.275 106 S C -0.449 174.166 174.600 0.024 0.000 1.123 106 S CA 0.043 58.244 58.200 0.003 0.000 0.907 106 S CB 1.748 64.960 63.200 0.020 0.000 1.081 106 S HN 2.017 nan 8.310 nan 0.000 0.476 107 A N 1.262 124.098 122.820 0.028 0.000 2.459 107 A HA 0.860 5.177 4.320 -0.004 0.000 0.296 107 A C 0.254 177.855 177.584 0.027 0.000 1.039 107 A CA -0.369 51.692 52.037 0.039 0.000 0.698 107 A CB 1.193 20.230 19.000 0.061 0.000 1.261 107 A HN 0.914 nan 8.150 nan 0.000 0.405 108 G N 0.123 108.921 108.800 -0.003 0.000 3.374 108 G HA2 0.393 4.350 3.960 -0.004 0.000 0.200 108 G HA3 0.393 4.350 3.960 -0.004 0.000 0.200 108 G C 0.106 174.945 174.900 -0.101 0.000 1.801 108 G CA 0.541 45.616 45.100 -0.042 0.000 0.842 108 G HN 0.502 nan 8.290 nan 0.000 0.688 109 D N -0.775 119.478 120.400 -0.245 0.000 2.277 109 D HA 0.166 4.804 4.640 -0.004 0.000 0.208 109 D C -0.140 175.873 176.300 -0.478 0.000 0.962 109 D CA 0.793 54.548 54.000 -0.407 0.000 0.865 109 D CB 0.145 40.546 40.800 -0.664 0.000 0.939 109 D HN 0.204 nan 8.370 nan 0.000 0.510 110 Y N -0.789 119.406 120.300 -0.175 0.000 2.662 110 Y HA 0.417 4.964 4.550 -0.004 0.000 0.335 110 Y C -0.327 175.473 175.900 -0.167 0.000 1.066 110 Y CA -1.652 56.304 58.100 -0.240 0.000 1.116 110 Y CB 0.542 38.641 38.460 -0.601 0.000 1.308 110 Y HN -0.334 nan 8.280 nan 0.000 0.502 111 L N 2.130 123.400 121.223 0.079 0.000 2.385 111 L HA 0.288 4.625 4.340 -0.004 0.000 0.285 111 L C 0.046 176.962 176.870 0.076 0.000 1.125 111 L CA 0.138 55.019 54.840 0.068 0.000 0.890 111 L CB -0.564 41.547 42.059 0.087 0.000 1.251 111 L HN 0.627 nan 8.230 nan 0.000 0.445 112 D N 1.070 121.527 120.400 0.096 0.000 2.097 112 D HA -0.040 4.598 4.640 -0.004 0.000 0.197 112 D C 0.476 176.854 176.300 0.130 0.000 0.984 112 D CA 1.692 55.801 54.000 0.182 0.000 0.826 112 D CB 0.222 41.114 40.800 0.153 0.000 0.973 112 D HN 0.641 nan 8.370 nan 0.000 0.460 113 S N -1.280 114.468 115.700 0.079 0.000 2.625 113 S HA 0.621 5.088 4.470 -0.004 0.000 0.271 113 S C -1.613 173.010 174.600 0.039 0.000 1.161 113 S CA -1.091 57.142 58.200 0.054 0.000 0.820 113 S CB 1.268 64.490 63.200 0.037 0.000 1.137 113 S HN 0.041 nan 8.310 nan 0.000 0.470 114 L N 0.987 122.227 121.223 0.028 0.000 2.436 114 L HA 0.566 4.903 4.340 -0.004 0.000 0.268 114 L C -1.659 175.207 176.870 -0.007 0.000 0.974 114 L CA -0.543 54.310 54.840 0.021 0.000 0.826 114 L CB 2.217 44.298 42.059 0.037 0.000 1.291 114 L HN 0.768 nan 8.230 nan 0.000 0.406 115 D N 3.265 123.655 120.400 -0.017 0.000 2.440 115 D HA 0.457 5.094 4.640 -0.004 0.000 0.239 115 D C -0.674 175.558 176.300 -0.113 0.000 1.084 115 D CA -0.273 53.663 54.000 -0.107 0.000 0.843 115 D CB 1.375 42.116 40.800 -0.097 0.000 1.097 115 D HN 0.113 nan 8.370 nan 0.000 0.531 116 I N 3.558 124.052 120.570 -0.126 0.000 2.336 116 I HA 0.256 4.423 4.170 -0.004 0.000 0.292 116 I C -0.505 175.619 176.117 0.011 0.000 0.991 116 I CA -0.650 60.651 61.300 0.002 0.000 1.227 116 I CB 0.337 38.338 38.000 0.000 0.000 1.366 116 I HN 0.321 nan 8.210 nan 0.000 0.466 117 Y N 7.062 127.435 120.300 0.122 0.000 2.342 117 Y HA 0.561 5.108 4.550 -0.004 0.000 0.334 117 Y C -0.011 175.967 175.900 0.130 0.000 1.067 117 Y CA -0.372 57.765 58.100 0.061 0.000 1.128 117 Y CB 1.453 39.898 38.460 -0.026 0.000 1.200 117 Y HN 0.530 nan 8.280 nan 0.000 0.464 118 Y N -1.786 118.515 120.300 0.001 0.000 2.713 118 Y HA 0.588 5.136 4.550 -0.004 0.000 0.335 118 Y C -1.621 174.190 175.900 -0.148 0.000 1.222 118 Y CA -1.876 56.172 58.100 -0.086 0.000 1.061 118 Y CB 0.992 39.397 38.460 -0.092 0.000 1.314 118 Y HN 0.480 nan 8.280 nan 0.000 0.453 119 E N 1.100 121.238 120.200 -0.103 0.000 2.191 119 E HA 0.341 4.689 4.350 -0.004 0.000 0.278 119 E C -1.397 175.010 176.600 -0.322 0.000 0.972 119 E CA -1.248 54.952 56.400 -0.334 0.000 0.804 119 E CB 1.942 31.364 29.700 -0.463 0.000 1.110 119 E HN 0.463 nan 8.360 nan 0.000 0.394 120 Q N 2.551 122.145 119.800 -0.344 0.000 2.303 120 Q HA 0.228 4.566 4.340 -0.004 0.000 0.257 120 Q C -1.756 174.024 176.000 -0.367 0.000 0.941 120 Q CA -0.125 55.558 55.803 -0.201 0.000 0.931 120 Q CB 0.367 29.074 28.738 -0.052 0.000 1.215 120 Q HN 0.387 nan 8.270 nan 0.000 0.437 121 Y N 0.000 120.337 120.300 0.061 0.000 2.660 121 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 121 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 121 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758