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 3ota_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXIVGLGTDI AEIERVEKAL ARSGENFARR ILTDSELEQF HASKQQGRFL DATA SEQUENCE AKRFAAKEAA SKALGTGIAQ GVTFHDFTIS HDKLGKPLLI LSGQAAELAS DATA SEQUENCE QLQVENIHLS ISDERHYAXA TVILER 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.592 177.584 0.013 0.000 1.274 0 A CA 0.000 52.045 52.037 0.014 0.000 0.836 0 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 V N 3.680 123.605 119.914 0.017 0.000 2.725 3 V HA 0.355 4.476 4.120 0.002 0.000 0.247 3 V C 0.952 177.051 176.094 0.009 0.000 1.058 3 V CA 1.514 63.821 62.300 0.011 0.000 1.080 3 V CB 0.484 32.314 31.823 0.013 0.000 0.713 3 V HN 0.887 nan 8.190 nan 0.000 0.465 4 G N -0.615 108.192 108.800 0.011 0.000 2.601 4 G HA2 0.557 4.518 3.960 0.002 0.000 0.291 4 G HA3 0.557 4.518 3.960 0.002 0.000 0.291 4 G C -2.387 172.516 174.900 0.004 0.000 1.456 4 G CA -0.430 44.672 45.100 0.005 0.000 0.804 4 G HN 0.040 nan 8.290 nan 0.000 0.499 5 L N 0.352 121.571 121.223 -0.006 0.000 2.431 5 L HA 0.938 5.279 4.340 0.002 0.000 0.266 5 L C -0.042 176.813 176.870 -0.025 0.000 0.978 5 L CA -0.139 54.694 54.840 -0.011 0.000 0.822 5 L CB 2.109 44.162 42.059 -0.010 0.000 1.310 5 L HN 1.189 nan 8.230 nan 0.000 0.409 6 G N 1.251 110.030 108.800 -0.034 0.000 2.620 6 G HA2 0.632 4.593 3.960 0.002 0.000 0.301 6 G HA3 0.632 4.593 3.960 0.002 0.000 0.301 6 G C -1.572 173.297 174.900 -0.051 0.000 1.347 6 G CA -0.403 44.664 45.100 -0.054 0.000 0.971 6 G HN 0.679 nan 8.290 nan 0.000 0.488 7 T N -0.423 114.101 114.554 -0.050 0.000 2.883 7 T HA 0.655 5.006 4.350 0.002 0.000 0.301 7 T C -2.004 172.674 174.700 -0.037 0.000 1.158 7 T CA -0.456 61.621 62.100 -0.038 0.000 1.007 7 T CB 2.301 71.154 68.868 -0.025 0.000 1.186 7 T HN 0.655 nan 8.240 nan 0.000 0.499 8 D N 1.387 121.775 120.400 -0.020 0.000 2.717 8 D HA 0.537 5.178 4.640 0.002 0.000 0.223 8 D C -1.592 174.733 176.300 0.040 0.000 1.240 8 D CA -0.476 53.526 54.000 0.003 0.000 0.801 8 D CB 1.608 42.397 40.800 -0.018 0.000 1.556 8 D HN 0.583 nan 8.370 nan 0.000 0.462 9 I N 1.969 122.579 120.570 0.067 0.000 2.545 9 I HA 0.832 5.003 4.170 0.002 0.000 0.292 9 I C -1.554 174.669 176.117 0.177 0.000 1.040 9 I CA -0.609 60.748 61.300 0.096 0.000 1.068 9 I CB 1.451 39.462 38.000 0.018 0.000 1.251 9 I HN 0.541 nan 8.210 nan 0.000 0.424 10 A N 6.084 129.047 122.820 0.239 0.000 2.393 10 A HA 0.453 4.774 4.320 0.002 0.000 0.306 10 A C -0.905 176.844 177.584 0.274 0.000 1.050 10 A CA -0.597 51.597 52.037 0.263 0.000 0.724 10 A CB 1.355 20.537 19.000 0.304 0.000 1.248 10 A HN 0.778 nan 8.150 nan 0.000 0.424 11 E N 2.633 122.963 120.200 0.216 0.000 2.180 11 E HA 0.297 4.648 4.350 0.002 0.000 0.283 11 E C 0.283 176.884 176.600 0.002 0.000 1.061 11 E CA -0.354 56.114 56.400 0.113 0.000 0.861 11 E CB 0.406 30.167 29.700 0.101 0.000 1.056 11 E HN 0.623 nan 8.360 nan 0.000 0.407 12 I N 3.974 124.517 120.570 -0.044 0.000 2.315 12 I HA -0.234 3.937 4.170 0.002 0.000 0.248 12 I C 2.278 178.379 176.117 -0.027 0.000 1.117 12 I CA 1.009 62.298 61.300 -0.019 0.000 1.404 12 I CB -0.197 37.787 38.000 -0.028 0.000 1.071 12 I HN 0.698 nan 8.210 nan 0.000 0.419 13 E N 1.387 121.562 120.200 -0.043 0.000 2.110 13 E HA -0.239 4.112 4.350 0.002 0.000 0.193 13 E C 2.331 178.902 176.600 -0.048 0.000 0.988 13 E CA 1.159 57.539 56.400 -0.032 0.000 0.804 13 E CB 0.086 29.772 29.700 -0.022 0.000 0.745 13 E HN 0.379 nan 8.360 nan 0.000 0.458 14 R N -0.162 120.301 120.500 -0.060 0.000 2.096 14 R HA -0.104 4.237 4.340 0.002 0.000 0.235 14 R C 2.435 178.653 176.300 -0.136 0.000 1.127 14 R CA 1.356 57.400 56.100 -0.094 0.000 0.968 14 R CB -0.189 30.059 30.300 -0.086 0.000 0.861 14 R HN 0.126 nan 8.270 nan 0.000 0.440 15 V N 1.291 121.148 119.914 -0.096 0.000 2.358 15 V HA -0.222 3.899 4.120 0.002 0.000 0.246 15 V C 1.984 178.070 176.094 -0.014 0.000 1.047 15 V CA 1.802 64.075 62.300 -0.045 0.000 1.035 15 V CB -0.442 31.398 31.823 0.028 0.000 0.658 15 V HN 0.340 nan 8.190 nan 0.000 0.452 16 E N 0.103 120.301 120.200 -0.004 0.000 2.085 16 E HA -0.248 4.103 4.350 0.002 0.000 0.194 16 E C 2.305 178.884 176.600 -0.036 0.000 0.994 16 E CA 1.334 57.739 56.400 0.008 0.000 0.801 16 E CB -0.175 29.529 29.700 0.007 0.000 0.743 16 E HN 0.572 nan 8.360 nan 0.000 0.453 17 K N 0.417 120.771 120.400 -0.076 0.000 2.057 17 K HA -0.119 4.202 4.320 0.002 0.000 0.207 17 K C 2.198 178.701 176.600 -0.161 0.000 1.049 17 K CA 1.075 57.303 56.287 -0.098 0.000 0.931 17 K CB -0.132 32.308 32.500 -0.100 0.000 0.714 17 K HN 0.057 nan 8.250 nan 0.000 0.440 18 A N 1.414 124.062 122.820 -0.286 0.000 1.902 18 A HA -0.128 4.193 4.320 0.002 0.000 0.217 18 A C 2.118 179.496 177.584 -0.343 0.000 1.181 18 A CA 1.224 52.937 52.037 -0.540 0.000 0.623 18 A CB -0.599 17.636 19.000 -1.275 0.000 0.818 18 A HN 0.153 nan 8.150 nan 0.000 0.443 19 L N -0.835 120.321 121.223 -0.111 0.000 2.046 19 L HA -0.178 4.163 4.340 0.002 0.000 0.208 19 L C 3.033 179.932 176.870 0.048 0.000 1.077 19 L CA 1.008 55.905 54.840 0.095 0.000 0.747 19 L CB -0.481 41.700 42.059 0.203 0.000 0.896 19 L HN 0.434 nan 8.230 nan 0.000 0.432 20 A N -0.121 122.699 122.820 0.000 0.000 2.070 20 A HA -0.156 4.165 4.320 0.002 0.000 0.220 20 A C 2.354 179.930 177.584 -0.013 0.000 1.159 20 A CA 1.294 53.330 52.037 -0.003 0.000 0.656 20 A CB -0.313 18.678 19.000 -0.016 0.000 0.800 20 A HN 0.372 nan 8.150 nan 0.000 0.453 21 R N -1.485 118.990 120.500 -0.041 0.000 2.087 21 R HA 0.138 4.479 4.340 0.002 0.000 0.216 21 R C 1.525 177.817 176.300 -0.013 0.000 1.114 21 R CA 1.324 57.401 56.100 -0.039 0.000 1.002 21 R CB -0.079 30.177 30.300 -0.073 0.000 0.903 21 R HN 0.392 nan 8.270 nan 0.000 0.445 22 S N -0.505 115.190 115.700 -0.009 0.000 2.578 22 S HA 0.222 4.693 4.470 0.002 0.000 0.228 22 S C 0.855 175.527 174.600 0.119 0.000 1.022 22 S CA 0.226 58.456 58.200 0.049 0.000 0.967 22 S CB 1.225 64.455 63.200 0.051 0.000 0.914 22 S HN 0.612 nan 8.310 nan 0.000 0.515 23 G N 2.778 111.661 108.800 0.138 0.000 2.685 23 G HA2 -0.464 3.497 3.960 0.002 0.000 0.329 23 G HA3 -0.464 3.497 3.960 0.002 0.000 0.329 23 G C 0.797 175.836 174.900 0.233 0.000 1.271 23 G CA 1.143 46.357 45.100 0.189 0.000 1.003 23 G HN 0.454 nan 8.290 nan 0.000 0.549 24 E N 0.669 120.990 120.200 0.202 0.000 2.153 24 E HA -0.095 4.257 4.350 0.002 0.000 0.194 24 E C 2.352 179.028 176.600 0.126 0.000 0.988 24 E CA 1.905 58.422 56.400 0.195 0.000 0.811 24 E CB -0.316 29.497 29.700 0.190 0.000 0.746 24 E HN 0.445 nan 8.360 nan 0.000 0.466 25 N N -0.389 118.388 118.700 0.129 0.000 2.166 25 N HA -0.160 4.581 4.740 0.002 0.000 0.186 25 N C 1.469 177.058 175.510 0.132 0.000 1.019 25 N CA 1.093 54.211 53.050 0.113 0.000 0.856 25 N CB -0.431 38.120 38.487 0.106 0.000 0.993 25 N HN 0.252 nan 8.380 nan 0.000 0.426 26 F N 1.535 121.487 119.950 0.004 0.000 2.128 26 F HA 0.076 4.603 4.527 0.001 0.000 0.295 26 F C 2.190 177.944 175.800 -0.077 0.000 1.100 26 F CA 1.129 59.111 58.000 -0.030 0.000 1.260 26 F CB -0.644 38.337 39.000 -0.032 0.000 1.009 26 F HN 0.010 nan 8.300 nan 0.000 0.476 27 A N 0.828 123.513 122.820 -0.224 0.000 1.908 27 A HA -0.202 4.119 4.320 0.002 0.000 0.218 27 A C 2.331 179.682 177.584 -0.389 0.000 1.181 27 A CA 1.734 53.468 52.037 -0.505 0.000 0.627 27 A CB -0.783 17.831 19.000 -0.644 0.000 0.818 27 A HN 0.463 nan 8.150 nan 0.000 0.445 28 R N -0.791 119.605 120.500 -0.172 0.000 2.237 28 R HA -0.035 4.306 4.340 0.002 0.000 0.219 28 R C 2.196 178.536 176.300 0.067 0.000 1.080 28 R CA 0.986 57.063 56.100 -0.040 0.000 0.995 28 R CB -0.207 30.108 30.300 0.026 0.000 0.875 28 R HN 0.519 nan 8.270 nan 0.000 0.462 29 R N 0.037 120.484 120.500 -0.089 0.000 2.148 29 R HA -0.011 4.330 4.340 0.002 0.000 0.223 29 R C 1.879 178.027 176.300 -0.253 0.000 1.088 29 R CA 1.050 57.072 56.100 -0.130 0.000 0.985 29 R CB 0.008 30.217 30.300 -0.152 0.000 0.880 29 R HN 0.236 nan 8.270 nan 0.000 0.451 30 I N 0.055 120.423 120.570 -0.337 0.000 2.927 30 I HA 0.019 4.190 4.170 0.002 0.000 0.268 30 I C 0.577 176.667 176.117 -0.045 0.000 1.153 30 I CA 0.248 61.301 61.300 -0.412 0.000 1.459 30 I CB 0.364 38.002 38.000 -0.604 0.000 1.149 30 I HN -0.062 nan 8.210 nan 0.000 0.443 31 L N 0.944 122.159 121.223 -0.013 0.000 2.334 31 L HA 0.343 4.684 4.340 0.002 0.000 0.275 31 L C 0.484 177.381 176.870 0.045 0.000 1.036 31 L CA -0.714 54.141 54.840 0.026 0.000 0.807 31 L CB 1.555 43.536 42.059 -0.130 0.000 1.231 31 L HN 0.151 nan 8.230 nan 0.000 0.438 32 T N -3.102 111.452 114.554 -0.000 0.000 2.813 32 T HA 0.054 4.405 4.350 0.002 0.000 0.297 32 T C 0.690 175.309 174.700 -0.134 0.000 1.036 32 T CA -0.643 61.351 62.100 -0.177 0.000 1.044 32 T CB 0.960 69.775 68.868 -0.089 0.000 0.993 32 T HN 0.507 nan 8.240 nan 0.000 0.535 33 D N 0.460 120.767 120.400 -0.154 0.000 2.182 33 D HA -0.096 4.545 4.640 0.002 0.000 0.201 33 D C 2.192 178.472 176.300 -0.033 0.000 0.986 33 D CA 1.382 55.336 54.000 -0.077 0.000 0.847 33 D CB -0.458 40.305 40.800 -0.062 0.000 0.942 33 D HN 0.595 nan 8.370 nan 0.000 0.467 34 S N -0.149 115.534 115.700 -0.028 0.000 2.368 34 S HA -0.134 4.337 4.470 0.002 0.000 0.224 34 S C 1.674 176.293 174.600 0.032 0.000 1.029 34 S CA 0.977 59.181 58.200 0.006 0.000 0.988 34 S CB -0.032 63.172 63.200 0.008 0.000 0.838 34 S HN 0.237 nan 8.310 nan 0.000 0.462 35 E N 0.512 120.735 120.200 0.039 0.000 2.274 35 E HA -0.008 4.343 4.350 0.002 0.000 0.194 35 E C 1.928 178.569 176.600 0.067 0.000 0.996 35 E CA 0.593 57.055 56.400 0.103 0.000 0.840 35 E CB -0.164 29.613 29.700 0.129 0.000 0.772 35 E HN 0.473 nan 8.360 nan 0.000 0.491 36 L N 0.983 122.181 121.223 -0.043 0.000 2.191 36 L HA -0.211 4.130 4.340 0.002 0.000 0.212 36 L C 2.082 178.801 176.870 -0.251 0.000 1.103 36 L CA 1.147 55.865 54.840 -0.203 0.000 0.769 36 L CB -0.274 41.658 42.059 -0.211 0.000 0.908 36 L HN 0.150 nan 8.230 nan 0.000 0.438 37 E N -0.377 119.797 120.200 -0.043 0.000 2.051 37 E HA -0.260 4.091 4.350 0.002 0.000 0.192 37 E C 2.222 178.820 176.600 -0.004 0.000 0.991 37 E CA 1.131 57.550 56.400 0.032 0.000 0.799 37 E CB -0.109 29.625 29.700 0.056 0.000 0.748 37 E HN 0.528 nan 8.360 nan 0.000 0.449 38 Q N -0.110 119.698 119.800 0.014 0.000 2.084 38 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 38 Q C 2.074 177.869 176.000 -0.342 0.000 0.978 38 Q CA 1.222 57.024 55.803 -0.002 0.000 0.844 38 Q CB -0.211 28.678 28.738 0.251 0.000 0.898 38 Q HN 0.252 nan 8.270 nan 0.000 0.426 39 F N 0.874 120.396 119.950 -0.713 0.000 2.095 39 F HA -0.258 4.270 4.527 0.002 0.000 0.298 39 F C 1.838 177.304 175.800 -0.556 0.000 1.104 39 F CA 2.038 59.366 58.000 -1.119 0.000 1.232 39 F CB -0.379 38.197 39.000 -0.707 0.000 0.987 39 F HN 0.142 nan 8.300 nan 0.000 0.475 40 H N -0.754 118.115 119.070 -0.335 0.000 2.421 40 H HA -0.015 4.543 4.556 0.002 0.000 0.298 40 H C 2.247 177.389 175.328 -0.310 0.000 1.087 40 H CA 0.637 56.482 56.048 -0.337 0.000 1.330 40 H CB -0.215 29.483 29.762 -0.106 0.000 1.388 40 H HN 0.383 nan 8.280 nan 0.000 0.526 41 A N 0.528 123.267 122.820 -0.135 0.000 2.119 41 A HA -0.032 4.289 4.320 0.002 0.000 0.217 41 A C 1.429 178.916 177.584 -0.162 0.000 1.153 41 A CA 0.264 52.233 52.037 -0.114 0.000 0.692 41 A CB -0.050 18.914 19.000 -0.060 0.000 0.799 41 A HN 0.259 nan 8.150 nan 0.000 0.458 42 S N -0.400 115.127 115.700 -0.288 0.000 2.576 42 S HA 0.249 4.720 4.470 0.002 0.000 0.276 42 S C 0.694 175.178 174.600 -0.192 0.000 1.339 42 S CA -0.323 57.740 58.200 -0.229 0.000 1.039 42 S CB 0.515 63.518 63.200 -0.328 0.000 0.902 42 S HN 0.430 nan 8.310 nan 0.000 0.516 43 K N 2.241 122.581 120.400 -0.100 0.000 2.372 43 K HA 0.188 4.509 4.320 0.002 0.000 0.200 43 K C -0.083 176.485 176.600 -0.052 0.000 1.022 43 K CA 0.085 56.324 56.287 -0.080 0.000 1.125 43 K CB 0.411 32.881 32.500 -0.051 0.000 0.855 43 K HN 0.590 nan 8.250 nan 0.000 0.524 44 Q N 0.730 120.511 119.800 -0.033 0.000 3.048 44 Q HA 0.154 4.495 4.340 0.002 0.000 0.337 44 Q C 0.097 176.133 176.000 0.060 0.000 0.845 44 Q CA -0.069 55.744 55.803 0.016 0.000 0.942 44 Q CB 1.187 29.953 28.738 0.046 0.000 1.454 44 Q HN 0.207 nan 8.270 nan 0.000 0.392 45 Q N 0.063 119.848 119.800 -0.025 0.000 2.124 45 Q HA -0.126 4.215 4.340 0.002 0.000 0.202 45 Q C 1.954 178.129 176.000 0.291 0.000 0.977 45 Q CA 1.588 57.378 55.803 -0.023 0.000 0.850 45 Q CB 0.090 28.582 28.738 -0.408 0.000 0.901 45 Q HN 0.644 nan 8.270 nan 0.000 0.429 46 G N 1.193 110.112 108.800 0.197 0.000 2.440 46 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 46 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 46 G C 1.367 176.385 174.900 0.197 0.000 1.154 46 G CA 0.592 45.813 45.100 0.202 0.000 0.767 46 G HN 0.214 nan 8.290 nan 0.000 0.552 47 R N -0.752 119.847 120.500 0.165 0.000 2.075 47 R HA 0.033 4.374 4.340 0.002 0.000 0.232 47 R C 2.337 178.758 176.300 0.201 0.000 1.126 47 R CA 1.093 57.278 56.100 0.141 0.000 0.963 47 R CB -0.661 29.695 30.300 0.094 0.000 0.858 47 R HN 0.423 nan 8.270 nan 0.000 0.435 48 F N 1.677 121.697 119.950 0.116 0.000 2.065 48 F HA -0.270 4.258 4.527 0.002 0.000 0.298 48 F C 2.107 178.012 175.800 0.175 0.000 1.112 48 F CA 1.423 59.514 58.000 0.151 0.000 1.212 48 F CB -0.180 38.932 39.000 0.188 0.000 0.975 48 F HN -0.041 nan 8.300 nan 0.000 0.476 49 L N 0.697 122.254 121.223 0.555 0.000 2.093 49 L HA 0.020 4.361 4.340 0.002 0.000 0.208 49 L C 2.446 179.427 176.870 0.184 0.000 1.085 49 L CA 1.901 56.948 54.840 0.345 0.000 0.755 49 L CB -1.381 40.845 42.059 0.278 0.000 0.904 49 L HN 0.185 nan 8.230 nan 0.000 0.435 50 A N -0.539 122.383 122.820 0.169 0.000 1.908 50 A HA -0.251 4.070 4.320 0.002 0.000 0.218 50 A C 2.349 180.027 177.584 0.157 0.000 1.181 50 A CA 2.026 54.148 52.037 0.143 0.000 0.627 50 A CB -0.507 18.556 19.000 0.105 0.000 0.818 50 A HN 0.500 nan 8.150 nan 0.000 0.445 51 K N -0.947 119.505 120.400 0.086 0.000 2.057 51 K HA -0.104 4.217 4.320 0.002 0.000 0.207 51 K C 2.294 178.903 176.600 0.015 0.000 1.049 51 K CA 1.157 57.465 56.287 0.035 0.000 0.931 51 K CB -0.150 32.331 32.500 -0.031 0.000 0.714 51 K HN 0.247 nan 8.250 nan 0.000 0.440 52 R N 0.205 120.695 120.500 -0.016 0.000 2.075 52 R HA -0.098 4.243 4.340 0.002 0.000 0.232 52 R C 2.153 178.485 176.300 0.054 0.000 1.126 52 R CA 1.105 57.195 56.100 -0.017 0.000 0.963 52 R CB -0.805 29.478 30.300 -0.028 0.000 0.858 52 R HN 0.232 nan 8.270 nan 0.000 0.435 53 F N 1.608 121.529 119.950 -0.049 0.000 2.095 53 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 53 F C 2.312 178.140 175.800 0.046 0.000 1.104 53 F CA 1.636 59.614 58.000 -0.037 0.000 1.232 53 F CB -0.318 38.647 39.000 -0.059 0.000 0.987 53 F HN 0.054 nan 8.300 nan 0.000 0.475 54 A N 0.317 123.244 122.820 0.179 0.000 1.877 54 A HA -0.084 4.237 4.320 0.002 0.000 0.216 54 A C 2.408 179.961 177.584 -0.051 0.000 1.186 54 A CA 1.850 53.931 52.037 0.073 0.000 0.620 54 A CB -1.611 17.459 19.000 0.117 0.000 0.822 54 A HN 0.511 nan 8.150 nan 0.000 0.443 55 A N -0.162 122.630 122.820 -0.046 0.000 1.883 55 A HA -0.202 4.119 4.320 0.002 0.000 0.217 55 A C 2.137 179.606 177.584 -0.191 0.000 1.186 55 A CA 1.948 53.930 52.037 -0.092 0.000 0.624 55 A CB -0.443 18.517 19.000 -0.066 0.000 0.822 55 A HN 0.562 nan 8.150 nan 0.000 0.444 56 K N -0.551 119.731 120.400 -0.196 0.000 2.103 56 K HA -0.075 4.246 4.320 0.002 0.000 0.204 56 K C 1.985 178.237 176.600 -0.580 0.000 1.052 56 K CA 1.237 57.296 56.287 -0.379 0.000 0.945 56 K CB -0.144 32.351 32.500 -0.008 0.000 0.722 56 K HN 0.581 nan 8.250 nan 0.000 0.443 57 E N 0.869 120.834 120.200 -0.393 0.000 2.051 57 E HA -0.182 4.169 4.350 0.002 0.000 0.192 57 E C 2.141 178.543 176.600 -0.331 0.000 0.991 57 E CA 1.061 57.222 56.400 -0.398 0.000 0.799 57 E CB -0.126 29.369 29.700 -0.341 0.000 0.748 57 E HN 0.298 nan 8.360 nan 0.000 0.449 58 A N 1.704 124.373 122.820 -0.252 0.000 1.908 58 A HA -0.180 4.141 4.320 0.002 0.000 0.218 58 A C 2.421 179.856 177.584 -0.247 0.000 1.181 58 A CA 1.932 53.854 52.037 -0.191 0.000 0.627 58 A CB -0.632 18.293 19.000 -0.124 0.000 0.818 58 A HN 0.300 nan 8.150 nan 0.000 0.445 59 A N 0.220 122.804 122.820 -0.392 0.000 1.902 59 A HA -0.089 4.232 4.320 0.002 0.000 0.217 59 A C 2.514 179.838 177.584 -0.433 0.000 1.181 59 A CA 2.343 54.119 52.037 -0.434 0.000 0.623 59 A CB -0.977 17.629 19.000 -0.657 0.000 0.818 59 A HN 1.067 nan 8.150 nan 0.000 0.443 60 S N -0.147 115.161 115.700 -0.653 0.000 2.402 60 S HA -0.142 4.329 4.470 0.002 0.000 0.229 60 S C 1.791 176.307 174.600 -0.139 0.000 1.021 60 S CA 1.436 59.459 58.200 -0.294 0.000 0.974 60 S CB -0.305 62.689 63.200 -0.344 0.000 0.800 60 S HN 0.614 nan 8.310 nan 0.000 0.484 61 K N 1.397 121.698 120.400 -0.166 0.000 2.116 61 K HA 0.230 4.551 4.320 0.002 0.000 0.203 61 K C 2.512 179.075 176.600 -0.062 0.000 1.052 61 K CA 0.929 57.157 56.287 -0.097 0.000 0.952 61 K CB -0.441 32.002 32.500 -0.094 0.000 0.729 61 K HN 0.473 nan 8.250 nan 0.000 0.446 62 A N 1.221 124.001 122.820 -0.067 0.000 2.019 62 A HA -0.129 4.192 4.320 0.002 0.000 0.219 62 A C 2.017 179.599 177.584 -0.004 0.000 1.164 62 A CA 1.048 53.067 52.037 -0.030 0.000 0.644 62 A CB -0.336 18.647 19.000 -0.027 0.000 0.805 62 A HN 0.204 nan 8.150 nan 0.000 0.449 63 L N -1.312 119.918 121.223 0.012 0.000 2.217 63 L HA 0.206 4.547 4.340 0.002 0.000 0.211 63 L C 1.645 178.524 176.870 0.014 0.000 1.107 63 L CA 1.835 56.699 54.840 0.039 0.000 0.783 63 L CB -0.153 41.968 42.059 0.102 0.000 0.919 63 L HN 0.699 nan 8.230 nan 0.000 0.442 64 G N -2.298 106.501 108.800 -0.003 0.000 2.159 64 G HA2 -0.308 3.653 3.960 0.002 0.000 0.227 64 G HA3 -0.308 3.653 3.960 0.002 0.000 0.227 64 G C 0.881 175.773 174.900 -0.013 0.000 0.986 64 G CA 0.787 45.881 45.100 -0.010 0.000 0.651 64 G HN 0.469 nan 8.290 nan 0.000 0.523 65 T N -2.263 112.284 114.554 -0.012 0.000 2.969 65 T HA 0.534 4.885 4.350 0.002 0.000 0.250 65 T C 2.138 176.817 174.700 -0.036 0.000 1.021 65 T CA 1.491 63.581 62.100 -0.017 0.000 1.003 65 T CB 0.858 69.721 68.868 -0.007 0.000 1.040 65 T HN 2.267 nan 8.240 nan 0.000 0.492 66 G N 2.296 111.064 108.800 -0.054 0.000 2.645 66 G HA2 -0.147 3.814 3.960 0.002 0.000 0.246 66 G HA3 -0.147 3.814 3.960 0.002 0.000 0.246 66 G C -0.372 174.458 174.900 -0.116 0.000 1.322 66 G CA -0.274 44.767 45.100 -0.098 0.000 0.898 66 G HN 0.503 nan 8.290 nan 0.000 0.573 67 I N 2.375 122.836 120.570 -0.182 0.000 2.241 67 I HA 0.583 4.754 4.170 0.002 0.000 0.294 67 I C 1.013 177.054 176.117 -0.126 0.000 1.145 67 I CA 1.029 62.190 61.300 -0.232 0.000 1.261 67 I CB -0.996 36.730 38.000 -0.457 0.000 1.475 67 I HN 1.479 nan 8.210 nan 0.000 0.533 68 A N 4.988 127.759 122.820 -0.082 0.000 2.456 68 A HA 0.502 4.823 4.320 0.002 0.000 0.294 68 A C -0.365 177.196 177.584 -0.039 0.000 1.057 68 A CA -0.490 51.518 52.037 -0.049 0.000 0.623 68 A CB 0.785 19.762 19.000 -0.039 0.000 1.338 68 A HN 0.343 nan 8.150 nan 0.000 0.464 69 Q N -1.188 118.595 119.800 -0.028 0.000 2.475 69 Q HA -0.229 4.112 4.340 0.002 0.000 0.280 69 Q C 1.169 177.152 176.000 -0.030 0.000 1.234 69 Q CA 2.433 58.221 55.803 -0.025 0.000 0.873 69 Q CB -2.305 26.420 28.738 -0.022 0.000 1.256 69 Q HN 2.875 nan 8.270 nan 0.000 0.475 70 G N -2.369 106.412 108.800 -0.032 0.000 2.205 70 G HA2 -0.342 3.619 3.960 0.002 0.000 0.261 70 G HA3 -0.342 3.619 3.960 0.002 0.000 0.261 70 G C 0.222 175.090 174.900 -0.054 0.000 0.980 70 G CA 0.139 45.217 45.100 -0.037 0.000 0.632 70 G HN 0.447 nan 8.290 nan 0.000 0.533 71 V N 2.481 122.359 119.914 -0.060 0.000 2.432 71 V HA 0.618 4.739 4.120 0.002 0.000 0.271 71 V C 0.950 176.993 176.094 -0.087 0.000 1.046 71 V CA 0.549 62.801 62.300 -0.080 0.000 0.945 71 V CB 1.031 32.834 31.823 -0.034 0.000 0.992 71 V HN 0.796 nan 8.190 nan 0.000 0.471 72 T N 1.074 115.565 114.554 -0.106 0.000 2.926 72 T HA 0.517 4.868 4.350 0.002 0.000 0.289 72 T C 0.722 175.394 174.700 -0.047 0.000 1.054 72 T CA -0.531 61.505 62.100 -0.107 0.000 1.015 72 T CB 1.121 69.945 68.868 -0.074 0.000 1.167 72 T HN 0.181 nan 8.240 nan 0.000 0.526 73 F N 0.168 120.108 119.950 -0.016 0.000 2.202 73 F HA -0.078 4.449 4.527 0.000 0.000 0.301 73 F C 2.466 178.343 175.800 0.128 0.000 1.082 73 F CA 1.229 59.264 58.000 0.059 0.000 1.313 73 F CB -0.330 38.608 39.000 -0.103 0.000 1.024 73 F HN 0.631 nan 8.300 nan 0.000 0.495 74 H N -0.698 118.485 119.070 0.187 0.000 2.559 74 H HA -0.045 4.512 4.556 0.003 0.000 0.273 74 H C 1.096 176.397 175.328 -0.044 0.000 1.000 74 H CA 0.727 56.817 56.048 0.070 0.000 1.195 74 H CB -0.560 29.222 29.762 0.032 0.000 1.368 74 H HN 0.254 nan 8.280 nan 0.000 0.592 75 D N -0.257 120.092 120.400 -0.086 0.000 2.340 75 D HA 0.021 4.662 4.640 0.002 0.000 0.220 75 D C -0.353 175.551 176.300 -0.661 0.000 1.039 75 D CA 0.282 54.028 54.000 -0.423 0.000 0.866 75 D CB -0.017 40.393 40.800 -0.650 0.000 0.913 75 D HN 0.175 nan 8.370 nan 0.000 0.523 76 F N -0.051 119.917 119.950 0.031 0.000 2.493 76 F HA 0.362 4.890 4.527 0.002 0.000 0.329 76 F C 0.398 176.215 175.800 0.028 0.000 1.126 76 F CA -0.750 57.257 58.000 0.011 0.000 0.937 76 F CB 2.073 41.071 39.000 -0.002 0.000 1.146 76 F HN -0.477 nan 8.300 nan 0.000 0.442 77 T N 4.560 119.202 114.554 0.146 0.000 2.812 77 T HA 0.616 4.967 4.350 0.002 0.000 0.282 77 T C -0.597 174.134 174.700 0.051 0.000 0.990 77 T CA -0.415 61.738 62.100 0.088 0.000 0.960 77 T CB 1.193 70.086 68.868 0.042 0.000 0.948 77 T HN 0.198 nan 8.240 nan 0.000 0.438 78 I N 3.527 124.113 120.570 0.027 0.000 2.336 78 I HA 0.489 4.660 4.170 0.002 0.000 0.292 78 I C 0.671 176.739 176.117 -0.081 0.000 0.991 78 I CA 0.099 61.362 61.300 -0.061 0.000 1.227 78 I CB 1.513 39.456 38.000 -0.094 0.000 1.366 78 I HN 0.750 nan 8.210 nan 0.000 0.466 79 S N 4.131 119.729 115.700 -0.171 0.000 2.851 79 S HA 0.766 5.237 4.470 0.002 0.000 0.317 79 S C -0.899 173.468 174.600 -0.389 0.000 1.144 79 S CA -0.805 57.328 58.200 -0.113 0.000 0.862 79 S CB 1.617 64.812 63.200 -0.008 0.000 1.259 79 S HN 0.560 nan 8.310 nan 0.000 0.564 80 H N 0.041 119.125 119.070 0.024 0.000 2.930 80 H HA 0.555 5.112 4.556 0.002 0.000 0.371 80 H C -1.184 174.156 175.328 0.020 0.000 1.169 80 H CA -0.550 55.509 56.048 0.019 0.000 1.157 80 H CB 1.218 30.993 29.762 0.022 0.000 1.789 80 H HN 0.817 nan 8.280 nan 0.000 0.547 81 D N 0.377 120.853 120.400 0.127 0.000 2.433 81 D HA 0.057 4.698 4.640 0.002 0.000 0.255 81 D C 1.231 177.581 176.300 0.085 0.000 1.226 81 D CA -0.761 53.289 54.000 0.082 0.000 1.015 81 D CB 0.872 41.704 40.800 0.052 0.000 1.091 81 D HN 0.549 nan 8.370 nan 0.000 0.527 82 K N -0.690 119.743 120.400 0.056 0.000 2.211 82 K HA -0.084 4.237 4.320 0.002 0.000 0.204 82 K C 1.564 178.187 176.600 0.040 0.000 1.047 82 K CA 1.012 57.325 56.287 0.044 0.000 0.935 82 K CB -0.164 32.355 32.500 0.032 0.000 0.728 82 K HN 0.487 nan 8.250 nan 0.000 0.452 83 L N -0.996 120.254 121.223 0.044 0.000 2.567 83 L HA 0.158 4.499 4.340 0.002 0.000 0.225 83 L C 1.174 178.071 176.870 0.044 0.000 1.119 83 L CA 0.529 55.392 54.840 0.038 0.000 0.871 83 L CB 0.403 42.482 42.059 0.035 0.000 1.036 83 L HN 0.573 nan 8.230 nan 0.000 0.459 84 G N 0.539 109.379 108.800 0.067 0.000 2.179 84 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 84 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 84 G C 0.316 175.318 174.900 0.170 0.000 0.990 84 G CA -0.219 44.930 45.100 0.081 0.000 0.646 84 G HN 0.281 nan 8.290 nan 0.000 0.517 85 K N 2.075 122.554 120.400 0.131 0.000 2.412 85 K HA 0.354 4.675 4.320 0.002 0.000 0.281 85 K C -1.973 174.687 176.600 0.100 0.000 1.027 85 K CA -1.188 55.164 56.287 0.108 0.000 0.989 85 K CB 0.852 33.390 32.500 0.064 0.000 0.935 85 K HN 0.151 nan 8.250 nan 0.000 0.475 86 P HA 0.136 nan 4.420 nan 0.000 0.279 86 P C -0.972 176.232 177.300 -0.160 0.000 1.239 86 P CA -0.100 62.871 63.100 -0.216 0.000 0.789 86 P CB 0.813 32.427 31.700 -0.144 0.000 0.933 87 L N 2.572 123.661 121.223 -0.225 0.000 2.381 87 L HA 0.570 4.911 4.340 0.002 0.000 0.268 87 L C -0.254 176.550 176.870 -0.109 0.000 0.997 87 L CA -1.179 53.589 54.840 -0.121 0.000 0.818 87 L CB 2.058 44.065 42.059 -0.087 0.000 1.310 87 L HN 0.229 nan 8.230 nan 0.000 0.416 88 L N 3.807 124.990 121.223 -0.066 0.000 2.356 88 L HA 0.656 4.997 4.340 0.002 0.000 0.277 88 L C -1.059 175.807 176.870 -0.008 0.000 0.996 88 L CA 0.016 54.842 54.840 -0.024 0.000 0.822 88 L CB 1.452 43.508 42.059 -0.005 0.000 1.256 88 L HN 0.399 nan 8.230 nan 0.000 0.413 89 I N 5.918 126.497 120.570 0.014 0.000 2.498 89 I HA 0.382 4.553 4.170 0.002 0.000 0.290 89 I C -0.683 175.436 176.117 0.003 0.000 1.032 89 I CA -0.666 60.634 61.300 -0.001 0.000 1.073 89 I CB 1.872 39.864 38.000 -0.013 0.000 1.251 89 I HN 0.501 nan 8.210 nan 0.000 0.426 90 L N 5.257 126.462 121.223 -0.030 0.000 2.360 90 L HA 0.648 4.989 4.340 0.002 0.000 0.271 90 L C 0.302 177.095 176.870 -0.128 0.000 1.057 90 L CA -0.232 54.543 54.840 -0.108 0.000 0.803 90 L CB 1.643 43.640 42.059 -0.103 0.000 1.207 90 L HN 0.743 nan 8.230 nan 0.000 0.445 91 S N -0.417 115.163 115.700 -0.199 0.000 2.752 91 S HA 0.849 5.320 4.470 0.002 0.000 0.284 91 S C 0.035 174.530 174.600 -0.176 0.000 1.189 91 S CA -0.264 57.850 58.200 -0.144 0.000 0.835 91 S CB 1.183 64.323 63.200 -0.100 0.000 1.192 91 S HN 1.170 nan 8.310 nan 0.000 0.506 92 G N 1.317 110.047 108.800 -0.118 0.000 2.594 92 G HA2 -0.382 3.579 3.960 0.002 0.000 0.297 92 G HA3 -0.382 3.579 3.960 0.002 0.000 0.297 92 G C 0.689 175.519 174.900 -0.117 0.000 1.273 92 G CA 1.274 46.310 45.100 -0.106 0.000 0.974 92 G HN 1.189 nan 8.290 nan 0.000 0.552 93 Q N 0.270 119.999 119.800 -0.118 0.000 2.167 93 Q HA 0.256 4.597 4.340 0.002 0.000 0.202 93 Q C 2.951 178.875 176.000 -0.126 0.000 0.970 93 Q CA 2.946 58.688 55.803 -0.101 0.000 0.855 93 Q CB -0.763 27.927 28.738 -0.080 0.000 0.911 93 Q HN 1.346 nan 8.270 nan 0.000 0.438 94 A N 0.416 123.108 122.820 -0.213 0.000 1.883 94 A HA -0.137 4.185 4.320 0.002 0.000 0.217 94 A C 2.314 179.807 177.584 -0.151 0.000 1.186 94 A CA 2.059 53.954 52.037 -0.237 0.000 0.624 94 A CB -1.298 17.354 19.000 -0.580 0.000 0.822 94 A HN 0.541 nan 8.150 nan 0.000 0.444 95 A N -0.629 122.097 122.820 -0.155 0.000 1.933 95 A HA -0.134 4.187 4.320 0.002 0.000 0.218 95 A C 1.940 179.484 177.584 -0.067 0.000 1.175 95 A CA 1.694 53.672 52.037 -0.097 0.000 0.628 95 A CB -0.404 18.541 19.000 -0.092 0.000 0.814 95 A HN 0.485 nan 8.150 nan 0.000 0.444 96 E N -0.262 119.897 120.200 -0.067 0.000 2.072 96 E HA -0.144 4.207 4.350 0.002 0.000 0.191 96 E C 1.946 178.523 176.600 -0.038 0.000 0.985 96 E CA 0.812 57.183 56.400 -0.047 0.000 0.801 96 E CB -0.493 29.179 29.700 -0.045 0.000 0.750 96 E HN 0.437 nan 8.360 nan 0.000 0.452 97 L N 0.975 122.173 121.223 -0.042 0.000 2.017 97 L HA -0.100 4.241 4.340 0.002 0.000 0.208 97 L C 2.384 179.242 176.870 -0.021 0.000 1.073 97 L CA 1.768 56.591 54.840 -0.028 0.000 0.745 97 L CB -1.370 40.674 42.059 -0.026 0.000 0.894 97 L HN 0.042 nan 8.230 nan 0.000 0.432 98 A N -1.635 121.171 122.820 -0.024 0.000 1.940 98 A HA -0.211 4.110 4.320 0.002 0.000 0.219 98 A C 2.517 180.091 177.584 -0.017 0.000 1.176 98 A CA 2.049 54.077 52.037 -0.015 0.000 0.631 98 A CB -0.752 18.239 19.000 -0.016 0.000 0.814 98 A HN 0.444 nan 8.150 nan 0.000 0.446 99 S N -0.304 115.383 115.700 -0.023 0.000 2.368 99 S HA -0.211 4.260 4.470 0.002 0.000 0.225 99 S C 2.082 176.673 174.600 -0.015 0.000 1.030 99 S CA 1.584 59.772 58.200 -0.020 0.000 0.999 99 S CB -0.351 62.835 63.200 -0.023 0.000 0.844 99 S HN 0.723 nan 8.310 nan 0.000 0.459 100 Q N 0.385 120.176 119.800 -0.016 0.000 2.170 100 Q HA 0.016 4.357 4.340 0.002 0.000 0.203 100 Q C 1.726 177.720 176.000 -0.009 0.000 0.976 100 Q CA 0.903 56.699 55.803 -0.013 0.000 0.858 100 Q CB -0.304 28.425 28.738 -0.013 0.000 0.907 100 Q HN 0.483 nan 8.270 nan 0.000 0.433 101 L N 0.265 121.483 121.223 -0.008 0.000 2.599 101 L HA -0.013 4.328 4.340 0.002 0.000 0.230 101 L C 0.237 177.105 176.870 -0.004 0.000 1.141 101 L CA 0.192 55.029 54.840 -0.005 0.000 0.877 101 L CB -0.026 42.032 42.059 -0.002 0.000 1.009 101 L HN 0.259 nan 8.230 nan 0.000 0.447 102 Q N -0.895 118.901 119.800 -0.006 0.000 2.494 102 Q HA -0.167 4.174 4.340 0.002 0.000 0.272 102 Q C -0.128 175.869 176.000 -0.004 0.000 1.145 102 Q CA -0.022 55.778 55.803 -0.005 0.000 0.943 102 Q CB -2.094 26.642 28.738 -0.003 0.000 1.338 102 Q HN 0.241 nan 8.270 nan 0.000 0.492 103 V N 1.578 121.488 119.914 -0.005 0.000 2.540 103 V HA -0.100 4.022 4.120 0.002 0.000 0.297 103 V C 1.590 177.677 176.094 -0.012 0.000 1.024 103 V CA 1.757 64.054 62.300 -0.005 0.000 1.105 103 V CB 0.814 32.634 31.823 -0.005 0.000 0.938 103 V HN 0.478 nan 8.190 nan 0.000 0.482 104 E N 3.215 123.408 120.200 -0.011 0.000 2.508 104 E HA 0.174 4.525 4.350 0.002 0.000 0.217 104 E C 0.101 176.680 176.600 -0.035 0.000 0.896 104 E CA -0.296 56.093 56.400 -0.017 0.000 1.118 104 E CB 0.541 30.237 29.700 -0.006 0.000 1.133 104 E HN 0.727 nan 8.360 nan 0.000 0.526 105 N N 0.563 119.236 118.700 -0.044 0.000 2.287 105 N HA 0.468 5.209 4.740 0.002 0.000 0.289 105 N C -1.679 173.711 175.510 -0.200 0.000 1.066 105 N CA -0.471 52.506 53.050 -0.121 0.000 0.841 105 N CB 2.586 41.042 38.487 -0.051 0.000 1.599 105 N HN 0.003 nan 8.380 nan 0.000 0.476 106 I N 1.941 122.291 120.570 -0.366 0.000 2.498 106 I HA 0.364 4.535 4.170 0.002 0.000 0.290 106 I C -0.885 174.931 176.117 -0.502 0.000 1.032 106 I CA -0.710 60.419 61.300 -0.285 0.000 1.073 106 I CB 1.390 39.311 38.000 -0.130 0.000 1.251 106 I HN 0.407 nan 8.210 nan 0.000 0.426 107 H N 6.096 125.161 119.070 -0.008 0.000 2.600 107 H HA 0.619 5.176 4.556 0.001 0.000 0.357 107 H C -1.344 173.972 175.328 -0.020 0.000 1.106 107 H CA -0.810 55.230 56.048 -0.013 0.000 1.193 107 H CB 3.124 32.880 29.762 -0.010 0.000 1.594 107 H HN 0.329 nan 8.280 nan 0.000 0.526 108 L N 1.521 122.793 121.223 0.082 0.000 2.431 108 L HA 0.548 4.889 4.340 0.002 0.000 0.266 108 L C -0.877 176.008 176.870 0.025 0.000 0.978 108 L CA -0.242 54.613 54.840 0.025 0.000 0.822 108 L CB 2.288 44.335 42.059 -0.020 0.000 1.310 108 L HN 0.533 nan 8.230 nan 0.000 0.409 109 S N 4.536 120.245 115.700 0.015 0.000 2.548 109 S HA 0.861 5.332 4.470 0.002 0.000 0.286 109 S C -1.122 173.484 174.600 0.010 0.000 1.098 109 S CA -0.565 57.644 58.200 0.016 0.000 0.930 109 S CB 1.042 64.253 63.200 0.018 0.000 1.070 109 S HN 0.588 nan 8.310 nan 0.000 0.480 110 I N 2.225 122.806 120.570 0.018 0.000 2.647 110 I HA 0.573 4.744 4.170 0.002 0.000 0.295 110 I C -0.472 175.663 176.117 0.030 0.000 1.078 110 I CA -0.561 60.751 61.300 0.021 0.000 1.048 110 I CB 2.332 40.344 38.000 0.020 0.000 1.239 110 I HN 0.565 nan 8.210 nan 0.000 0.421 111 S N 3.527 119.249 115.700 0.036 0.000 2.546 111 S HA 0.664 5.136 4.470 0.002 0.000 0.274 111 S C -2.062 172.571 174.600 0.055 0.000 1.121 111 S CA -0.610 57.615 58.200 0.041 0.000 0.887 111 S CB 1.632 64.855 63.200 0.038 0.000 1.094 111 S HN 0.754 nan 8.310 nan 0.000 0.474 112 D N 1.688 122.120 120.400 0.053 0.000 2.596 112 D HA 0.604 5.245 4.640 0.002 0.000 0.234 112 D C -0.450 175.886 176.300 0.060 0.000 1.181 112 D CA -0.524 53.517 54.000 0.068 0.000 0.856 112 D CB 1.183 42.019 40.800 0.060 0.000 1.498 112 D HN 0.369 nan 8.370 nan 0.000 0.446 113 E N -0.016 120.230 120.200 0.076 0.000 2.573 113 E HA 0.364 4.715 4.350 0.002 0.000 0.218 113 E C 1.195 177.789 176.600 -0.010 0.000 0.777 113 E CA -0.811 55.618 56.400 0.049 0.000 0.970 113 E CB 1.113 30.867 29.700 0.090 0.000 1.666 113 E HN 0.371 nan 8.360 nan 0.000 0.384 114 R N 0.077 120.535 120.500 -0.071 0.000 2.083 114 R HA -0.130 4.211 4.340 0.002 0.000 0.237 114 R C 1.798 177.850 176.300 -0.413 0.000 1.137 114 R CA 1.507 57.449 56.100 -0.264 0.000 0.951 114 R CB -0.076 29.996 30.300 -0.380 0.000 0.851 114 R HN 0.408 nan 8.270 nan 0.000 0.434 115 H N -2.898 116.086 119.070 -0.143 0.000 2.750 115 H HA 0.161 4.719 4.556 0.003 0.000 0.263 115 H C -0.228 174.737 175.328 -0.605 0.000 0.964 115 H CA 0.330 56.130 56.048 -0.414 0.000 1.205 115 H CB 0.644 30.032 29.762 -0.623 0.000 1.454 115 H HN 0.080 nan 8.280 nan 0.000 0.503 116 Y N -0.016 120.356 120.300 0.120 0.000 2.477 116 Y HA 0.574 5.125 4.550 0.002 0.000 0.347 116 Y C 0.052 175.991 175.900 0.066 0.000 0.981 116 Y CA -1.027 57.127 58.100 0.090 0.000 1.033 116 Y CB 1.853 40.364 38.460 0.084 0.000 1.245 116 Y HN -0.006 nan 8.280 nan 0.000 0.455 120 T N 0.808 115.353 114.554 -0.015 0.000 2.893 120 T HA 0.670 5.021 4.350 0.002 0.000 0.293 120 T C -1.008 173.683 174.700 -0.016 0.000 1.027 120 T CA -0.442 61.647 62.100 -0.018 0.000 0.988 120 T CB 1.640 70.502 68.868 -0.010 0.000 1.043 120 T HN 1.028 nan 8.240 nan 0.000 0.461 121 V N 3.786 123.687 119.914 -0.022 0.000 2.656 121 V HA 0.618 4.739 4.120 0.002 0.000 0.307 121 V C -0.754 175.348 176.094 0.012 0.000 1.051 121 V CA -0.803 61.492 62.300 -0.008 0.000 0.893 121 V CB 1.945 33.740 31.823 -0.046 0.000 0.999 121 V HN 0.780 nan 8.190 nan 0.000 0.426 122 I N 4.941 125.546 120.570 0.057 0.000 2.498 122 I HA 0.488 4.659 4.170 0.002 0.000 0.290 122 I C -0.880 175.295 176.117 0.097 0.000 1.032 122 I CA -0.499 60.844 61.300 0.071 0.000 1.073 122 I CB 1.977 40.025 38.000 0.080 0.000 1.251 122 I HN 0.313 nan 8.210 nan 0.000 0.426 123 L N 5.822 127.081 121.223 0.060 0.000 2.317 123 L HA 0.573 4.914 4.340 0.002 0.000 0.281 123 L C -0.248 176.656 176.870 0.057 0.000 1.024 123 L CA -0.485 54.384 54.840 0.049 0.000 0.810 123 L CB 1.586 43.661 42.059 0.028 0.000 1.240 123 L HN 0.584 nan 8.230 nan 0.000 0.427 124 E N 2.311 122.546 120.200 0.059 0.000 2.266 124 E HA 0.434 4.785 4.350 0.002 0.000 0.268 124 E C -0.906 175.713 176.600 0.031 0.000 0.879 124 E CA -0.832 55.603 56.400 0.058 0.000 0.762 124 E CB 2.824 32.587 29.700 0.106 0.000 1.199 124 E HN 0.476 nan 8.360 nan 0.000 0.422 125 R N 0.000 120.514 120.500 0.024 0.000 2.786 125 R HA 0.000 4.341 4.340 0.002 0.000 0.208 125 R CA 0.000 56.108 56.100 0.014 0.000 0.921 125 R CB 0.000 30.306 30.300 0.010 0.000 0.687 125 R HN 0.000 nan 8.270 nan 0.000 0.535