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 1ijx_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAcEPVRIPL cKSLPWEMTK MPNHLHHSTQ ANAILAMEQF EGLLGTHcSP DATA SEQUENCE DLLFFLcAMY APIcTIDFQH EPIKPcKSVc ERARQGcEPI LIKYRHSWPE DATA SEQUENCE SLAcDELPVY DRGVcISPEA IVTAD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 A N 0.902 123.720 122.820 -0.002 0.000 2.288 2 A HA 0.775 5.094 4.320 -0.001 0.000 0.328 2 A C 0.570 178.153 177.584 -0.001 0.000 1.123 2 A CA -0.324 51.709 52.037 -0.006 0.000 0.861 2 A CB 0.241 19.239 19.000 -0.003 0.000 1.272 2 A HN 1.578 nan 8.150 nan 0.000 0.490 3 c N 0.641 119.241 118.600 -0.000 0.000 2.775 3 c HA 0.472 5.042 4.570 -0.001 0.000 0.391 3 c C 0.545 174.644 174.090 0.016 0.000 1.295 3 c CA 0.056 56.391 56.329 0.010 0.000 2.119 3 c CB -0.820 41.699 42.510 0.014 0.000 2.705 3 c HN 0.890 nan 8.230 nan 0.000 0.710 4 E N 1.161 121.376 120.200 0.025 0.000 2.352 4 E HA 0.444 4.794 4.350 -0.001 0.000 0.280 4 E C -3.123 173.497 176.600 0.034 0.000 0.930 4 E CA -1.654 54.761 56.400 0.024 0.000 0.765 4 E CB 1.698 31.410 29.700 0.020 0.000 1.219 4 E HN 0.368 nan 8.360 nan 0.000 0.434 5 P HA -0.022 nan 4.420 nan 0.000 0.268 5 P C 0.178 177.491 177.300 0.021 0.000 1.205 5 P CA -0.307 62.809 63.100 0.026 0.000 0.771 5 P CB 0.796 32.504 31.700 0.012 0.000 0.858 6 V N 5.170 125.094 119.914 0.017 0.000 2.585 6 V HA 0.035 4.154 4.120 -0.001 0.000 0.296 6 V C 1.739 177.818 176.094 -0.026 0.000 1.035 6 V CA 0.613 62.910 62.300 -0.004 0.000 1.084 6 V CB -0.198 31.590 31.823 -0.059 0.000 0.953 6 V HN 0.576 nan 8.190 nan 0.000 0.483 7 R N 3.595 124.081 120.500 -0.023 0.000 2.572 7 R HA 0.392 4.732 4.340 -0.001 0.000 0.370 7 R C -0.308 175.968 176.300 -0.039 0.000 1.005 7 R CA -0.271 55.811 56.100 -0.030 0.000 1.146 7 R CB 0.559 30.847 30.300 -0.019 0.000 1.390 7 R HN 0.554 nan 8.270 nan 0.000 0.553 8 I N 3.250 123.792 120.570 -0.047 0.000 2.347 8 I HA 0.104 4.273 4.170 -0.001 0.000 0.294 8 I C -1.517 174.557 176.117 -0.071 0.000 1.090 8 I CA -2.053 59.213 61.300 -0.057 0.000 1.314 8 I CB 1.088 39.055 38.000 -0.055 0.000 1.423 8 I HN -0.237 nan 8.210 nan 0.000 0.503 9 P HA -0.252 nan 4.420 nan 0.000 0.216 9 P C 1.734 178.994 177.300 -0.067 0.000 1.167 9 P CA 1.614 64.678 63.100 -0.059 0.000 0.933 9 P CB 0.172 31.842 31.700 -0.049 0.000 0.793 10 L N -1.707 119.477 121.223 -0.066 0.000 2.187 10 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 10 L C 2.138 178.954 176.870 -0.090 0.000 1.100 10 L CA 1.272 56.075 54.840 -0.063 0.000 0.765 10 L CB -0.788 41.239 42.059 -0.053 0.000 0.904 10 L HN 0.112 nan 8.230 nan 0.000 0.437 11 c N -0.968 117.560 118.600 -0.121 0.000 2.594 11 c HA -0.007 4.563 4.570 -0.001 0.000 0.265 11 c C 2.432 176.373 174.090 -0.249 0.000 1.351 11 c CA -0.242 55.968 56.329 -0.197 0.000 1.744 11 c CB -0.686 41.699 42.510 -0.209 0.000 1.890 11 c HN 0.408 nan 8.230 nan 0.000 0.551 12 K N 2.007 122.304 120.400 -0.171 0.000 2.280 12 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 12 K C 2.067 178.576 176.600 -0.153 0.000 1.047 12 K CA 1.682 57.873 56.287 -0.160 0.000 0.942 12 K CB -0.146 32.294 32.500 -0.100 0.000 0.739 12 K HN 0.652 nan 8.250 nan 0.000 0.457 13 S N 0.557 116.178 115.700 -0.132 0.000 2.481 13 S HA -0.011 4.459 4.470 -0.001 0.000 0.231 13 S C 0.915 175.441 174.600 -0.123 0.000 0.996 13 S CA 0.130 58.273 58.200 -0.096 0.000 0.942 13 S CB -0.319 62.847 63.200 -0.056 0.000 0.768 13 S HN 0.088 nan 8.310 nan 0.000 0.520 14 L N 1.428 122.507 121.223 -0.239 0.000 2.466 14 L HA 0.272 4.611 4.340 -0.001 0.000 0.257 14 L C -1.108 175.597 176.870 -0.275 0.000 1.189 14 L CA -1.984 52.669 54.840 -0.312 0.000 0.813 14 L CB 0.085 41.727 42.059 -0.695 0.000 1.118 14 L HN -0.011 nan 8.230 nan 0.000 0.471 15 P HA -0.174 nan 4.420 nan 0.000 0.216 15 P C -0.619 176.774 177.300 0.155 0.000 1.157 15 P CA 1.166 64.331 63.100 0.108 0.000 0.880 15 P CB -0.040 31.846 31.700 0.309 0.000 0.791 16 W N -0.321 120.993 121.300 0.024 0.000 2.381 16 W HA 0.448 5.108 4.660 -0.001 0.000 0.329 16 W C 0.545 177.063 176.519 -0.002 0.000 1.157 16 W CA -0.683 56.667 57.345 0.010 0.000 1.240 16 W CB 0.655 30.117 29.460 0.003 0.000 1.199 16 W HN -0.134 nan 8.180 nan 0.000 0.579 17 E N 2.043 122.337 120.200 0.157 0.000 2.539 17 E HA 0.091 4.441 4.350 -0.001 0.000 0.215 17 E C 0.120 176.786 176.600 0.110 0.000 0.965 17 E CA -0.102 56.326 56.400 0.047 0.000 1.019 17 E CB 0.340 30.057 29.700 0.028 0.000 1.059 17 E HN 0.305 nan 8.360 nan 0.000 0.496 18 M N 0.974 120.699 119.600 0.209 0.000 2.294 18 M HA 0.376 4.856 4.480 -0.001 0.000 0.335 18 M C -0.035 176.393 176.300 0.212 0.000 1.079 18 M CA -0.168 55.228 55.300 0.160 0.000 0.982 18 M CB 1.468 34.129 32.600 0.102 0.000 1.651 18 M HN -0.171 nan 8.290 nan 0.000 0.437 19 T N 1.917 116.554 114.554 0.138 0.000 2.831 19 T HA 0.703 5.052 4.350 -0.001 0.000 0.287 19 T C -1.506 173.220 174.700 0.044 0.000 1.070 19 T CA -0.634 61.533 62.100 0.112 0.000 1.010 19 T CB 2.359 71.313 68.868 0.144 0.000 1.264 19 T HN 0.706 nan 8.240 nan 0.000 0.532 20 K N 1.941 122.348 120.400 0.011 0.000 2.550 20 K HA 0.449 4.769 4.320 -0.001 0.000 0.252 20 K C -1.067 175.518 176.600 -0.026 0.000 0.943 20 K CA -0.786 55.498 56.287 -0.006 0.000 0.806 20 K CB 1.517 34.008 32.500 -0.015 0.000 1.289 20 K HN 0.502 nan 8.250 nan 0.000 0.435 21 M N 3.677 123.274 119.600 -0.006 0.000 2.444 21 M HA 0.395 4.875 4.480 -0.001 0.000 0.319 21 M C -2.151 174.154 176.300 0.008 0.000 1.183 21 M CA -2.339 52.959 55.300 -0.003 0.000 1.032 21 M CB 0.597 33.213 32.600 0.026 0.000 1.569 21 M HN 0.473 nan 8.290 nan 0.000 0.468 22 P HA 0.139 nan 4.420 nan 0.000 0.275 22 P C -0.987 176.252 177.300 -0.102 0.000 1.228 22 P CA -0.354 62.749 63.100 0.005 0.000 0.786 22 P CB 0.362 32.097 31.700 0.059 0.000 0.927 23 N N 1.210 119.821 118.700 -0.149 0.000 2.374 23 N HA 0.011 4.750 4.740 -0.001 0.000 0.284 23 N C 0.943 176.150 175.510 -0.505 0.000 1.280 23 N CA -0.107 52.730 53.050 -0.356 0.000 0.963 23 N CB -0.691 37.663 38.487 -0.222 0.000 1.141 23 N HN 0.349 nan 8.380 nan 0.000 0.565 24 H N -0.978 117.881 119.070 -0.351 0.000 2.556 24 H HA 0.182 4.738 4.556 -0.000 0.000 0.268 24 H C 0.390 175.270 175.328 -0.747 0.000 0.996 24 H CA 0.187 55.948 56.048 -0.478 0.000 1.157 24 H CB 0.139 29.680 29.762 -0.368 0.000 1.355 24 H HN 0.258 nan 8.280 nan 0.000 0.597 25 L N -0.028 120.759 121.223 -0.726 0.000 2.693 25 L HA 0.073 4.413 4.340 -0.001 0.000 0.235 25 L C 0.305 176.742 176.870 -0.721 0.000 1.127 25 L CA 0.391 54.747 54.840 -0.807 0.000 0.914 25 L CB -0.375 41.097 42.059 -0.979 0.000 1.193 25 L HN 0.364 nan 8.230 nan 0.000 0.502 26 H N -1.248 117.637 119.070 -0.308 0.000 3.022 26 H HA -0.153 4.402 4.556 -0.000 0.000 0.258 26 H C 0.295 175.570 175.328 -0.088 0.000 1.212 26 H CA 0.332 56.285 56.048 -0.157 0.000 1.126 26 H CB -1.873 27.832 29.762 -0.094 0.000 1.267 26 H HN 0.362 nan 8.280 nan 0.000 0.345 27 H N 0.871 119.959 119.070 0.029 0.000 2.803 27 H HA 0.165 4.720 4.556 -0.001 0.000 0.330 27 H C 1.543 176.890 175.328 0.033 0.000 1.057 27 H CA 0.730 56.803 56.048 0.040 0.000 1.458 27 H CB 1.119 30.905 29.762 0.040 0.000 1.470 27 H HN 0.407 nan 8.280 nan 0.000 0.560 28 S N 1.455 117.253 115.700 0.164 0.000 2.436 28 S HA -0.036 4.434 4.470 -0.001 0.000 0.228 28 S C 0.925 175.568 174.600 0.073 0.000 1.014 28 S CA 0.500 58.758 58.200 0.096 0.000 0.950 28 S CB -0.014 63.230 63.200 0.073 0.000 0.784 28 S HN 0.709 nan 8.310 nan 0.000 0.504 29 T N -2.024 112.572 114.554 0.071 0.000 2.907 29 T HA 0.458 4.808 4.350 -0.001 0.000 0.292 29 T C 0.258 174.978 174.700 0.033 0.000 1.043 29 T CA -0.815 61.308 62.100 0.038 0.000 1.003 29 T CB 1.879 70.756 68.868 0.015 0.000 1.084 29 T HN 0.050 nan 8.240 nan 0.000 0.483 30 Q N 0.375 120.189 119.800 0.023 0.000 2.297 30 Q HA 0.030 4.369 4.340 -0.001 0.000 0.204 30 Q C 2.262 178.252 176.000 -0.016 0.000 0.962 30 Q CA 1.013 56.828 55.803 0.021 0.000 0.879 30 Q CB -0.416 28.334 28.738 0.020 0.000 0.947 30 Q HN 0.917 nan 8.270 nan 0.000 0.462 31 A N 0.912 123.715 122.820 -0.028 0.000 1.940 31 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 31 A C 1.543 179.072 177.584 -0.092 0.000 1.176 31 A CA 1.755 53.763 52.037 -0.048 0.000 0.631 31 A CB -0.587 18.392 19.000 -0.036 0.000 0.814 31 A HN 0.514 nan 8.150 nan 0.000 0.446 32 N N -0.289 118.328 118.700 -0.138 0.000 2.270 32 N HA 0.047 4.787 4.740 -0.001 0.000 0.181 32 N C 1.872 177.115 175.510 -0.444 0.000 1.016 32 N CA 0.740 53.611 53.050 -0.298 0.000 0.870 32 N CB -0.172 38.099 38.487 -0.359 0.000 0.979 32 N HN 0.500 nan 8.380 nan 0.000 0.431 33 A N 1.157 123.833 122.820 -0.239 0.000 1.929 33 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 33 A C 2.080 179.637 177.584 -0.044 0.000 1.176 33 A CA 0.816 52.871 52.037 0.030 0.000 0.628 33 A CB -0.486 18.645 19.000 0.220 0.000 0.816 33 A HN 0.155 nan 8.150 nan 0.000 0.444 34 I N -0.247 120.282 120.570 -0.068 0.000 2.179 34 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 34 I C 2.382 178.437 176.117 -0.104 0.000 1.088 34 I CA 1.232 62.485 61.300 -0.080 0.000 1.357 34 I CB -0.336 37.628 38.000 -0.061 0.000 1.051 34 I HN 0.293 nan 8.210 nan 0.000 0.409 35 L N 0.358 121.515 121.223 -0.109 0.000 2.046 35 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 35 L C 2.850 179.651 176.870 -0.115 0.000 1.077 35 L CA 1.342 56.120 54.840 -0.104 0.000 0.747 35 L CB -0.766 41.233 42.059 -0.099 0.000 0.896 35 L HN 0.247 nan 8.230 nan 0.000 0.432 36 A N -0.421 122.326 122.820 -0.122 0.000 1.902 36 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 36 A C 2.336 179.796 177.584 -0.207 0.000 1.181 36 A CA 1.569 53.557 52.037 -0.083 0.000 0.623 36 A CB -0.422 18.676 19.000 0.164 0.000 0.818 36 A HN 0.282 nan 8.150 nan 0.000 0.443 37 M N -0.521 118.890 119.600 -0.316 0.000 2.213 37 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 37 M C 1.875 178.118 176.300 -0.095 0.000 1.062 37 M CA 1.376 56.513 55.300 -0.271 0.000 1.105 37 M CB -1.140 31.292 32.600 -0.279 0.000 1.385 37 M HN 0.547 nan 8.290 nan 0.000 0.417 38 E N -0.059 120.071 120.200 -0.118 0.000 2.171 38 E HA -0.278 4.072 4.350 -0.001 0.000 0.197 38 E C 1.925 178.445 176.600 -0.132 0.000 0.997 38 E CA 1.174 57.513 56.400 -0.100 0.000 0.810 38 E CB -0.227 29.415 29.700 -0.097 0.000 0.738 38 E HN 0.568 nan 8.360 nan 0.000 0.467 39 Q N -0.228 119.443 119.800 -0.214 0.000 2.291 39 Q HA -0.156 4.183 4.340 -0.001 0.000 0.206 39 Q C 1.164 176.890 176.000 -0.457 0.000 0.976 39 Q CA 1.055 56.642 55.803 -0.359 0.000 0.875 39 Q CB 0.026 28.470 28.738 -0.491 0.000 0.927 39 Q HN 0.294 nan 8.270 nan 0.000 0.450 40 F N 0.115 119.980 119.950 -0.142 0.000 2.765 40 F HA 0.123 4.649 4.527 -0.001 0.000 0.302 40 F C 1.708 177.452 175.800 -0.094 0.000 1.111 40 F CA 0.066 57.998 58.000 -0.113 0.000 1.359 40 F CB 0.310 39.242 39.000 -0.113 0.000 1.097 40 F HN 0.100 nan 8.300 nan 0.000 0.577 41 E N 0.560 120.774 120.200 0.023 0.000 2.070 41 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 41 E C 2.580 179.163 176.600 -0.030 0.000 1.004 41 E CA 1.355 57.749 56.400 -0.009 0.000 0.805 41 E CB -0.464 29.212 29.700 -0.041 0.000 0.744 41 E HN 0.485 nan 8.360 nan 0.000 0.451 42 G N 0.856 109.620 108.800 -0.060 0.000 2.404 42 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.215 42 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.215 42 G C 1.515 176.380 174.900 -0.059 0.000 1.174 42 G CA 0.590 45.640 45.100 -0.083 0.000 0.780 42 G HN 0.155 nan 8.290 nan 0.000 0.537 43 L N 0.444 121.668 121.223 0.001 0.000 2.046 43 L HA 0.126 4.466 4.340 -0.001 0.000 0.208 43 L C 2.686 179.587 176.870 0.052 0.000 1.077 43 L CA 1.266 56.148 54.840 0.071 0.000 0.747 43 L CB -0.388 41.793 42.059 0.202 0.000 0.896 43 L HN 0.192 nan 8.230 nan 0.000 0.432 44 L N -0.814 120.441 121.223 0.053 0.000 2.131 44 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 44 L C 2.352 179.134 176.870 -0.146 0.000 1.092 44 L CA 1.160 56.004 54.840 0.007 0.000 0.759 44 L CB -1.087 40.991 42.059 0.031 0.000 0.903 44 L HN 0.477 nan 8.230 nan 0.000 0.435 45 G N -1.051 107.646 108.800 -0.172 0.000 2.534 45 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 45 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 45 G C 1.566 176.171 174.900 -0.492 0.000 1.128 45 G CA 1.002 45.914 45.100 -0.314 0.000 0.784 45 G HN 0.459 nan 8.290 nan 0.000 0.542 46 T N -2.625 111.762 114.554 -0.279 0.000 3.113 46 T HA 0.015 4.365 4.350 -0.001 0.000 0.256 46 T C 1.118 175.770 174.700 -0.079 0.000 1.131 46 T CA 0.529 62.546 62.100 -0.139 0.000 1.074 46 T CB -0.399 68.477 68.868 0.013 0.000 0.944 46 T HN 0.506 nan 8.240 nan 0.000 0.516 47 H N -0.397 118.714 119.070 0.069 0.000 2.741 47 H HA -0.166 4.389 4.556 -0.001 0.000 0.305 47 H C 1.753 177.122 175.328 0.069 0.000 1.169 47 H CA 0.712 56.799 56.048 0.064 0.000 1.144 47 H CB -2.547 27.244 29.762 0.048 0.000 1.397 47 H HN 0.802 nan 8.280 nan 0.000 0.409 48 c N -2.069 116.612 118.600 0.136 0.000 2.456 48 c HA 0.336 4.906 4.570 -0.001 0.000 0.279 48 c C 1.447 175.599 174.090 0.103 0.000 1.427 48 c CA 0.381 56.782 56.329 0.120 0.000 1.778 48 c CB -0.018 42.568 42.510 0.126 0.000 1.842 48 c HN 0.652 nan 8.230 nan 0.000 0.531 49 S N 0.672 116.443 115.700 0.119 0.000 2.592 49 S HA 0.473 4.942 4.470 -0.001 0.000 0.275 49 S C -2.320 172.349 174.600 0.115 0.000 1.169 49 S CA -0.510 57.747 58.200 0.095 0.000 0.958 49 S CB 1.649 64.897 63.200 0.079 0.000 1.095 49 S HN 0.143 nan 8.310 nan 0.000 0.471 50 P HA 0.124 nan 4.420 nan 0.000 0.237 50 P C 0.025 177.391 177.300 0.110 0.000 1.178 50 P CA 0.625 63.783 63.100 0.096 0.000 0.766 50 P CB 0.120 31.854 31.700 0.057 0.000 0.876 51 D N -0.942 119.527 120.400 0.115 0.000 2.398 51 D HA 0.038 4.677 4.640 -0.001 0.000 0.210 51 D C 1.724 178.184 176.300 0.267 0.000 1.094 51 D CA -0.165 53.932 54.000 0.162 0.000 0.839 51 D CB 0.074 40.926 40.800 0.088 0.000 0.963 51 D HN 0.075 nan 8.370 nan 0.000 0.506 52 L N 0.960 122.322 121.223 0.231 0.000 2.017 52 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 52 L C 2.050 179.081 176.870 0.269 0.000 1.073 52 L CA 1.371 56.381 54.840 0.284 0.000 0.745 52 L CB -0.563 41.632 42.059 0.227 0.000 0.894 52 L HN -0.007 nan 8.230 nan 0.000 0.432 53 L N -1.095 120.251 121.223 0.205 0.000 1.989 53 L HA -0.241 4.099 4.340 -0.001 0.000 0.211 53 L C 2.362 179.346 176.870 0.190 0.000 1.071 53 L CA 2.102 57.028 54.840 0.144 0.000 0.749 53 L CB -0.991 41.134 42.059 0.110 0.000 0.890 53 L HN 0.375 nan 8.230 nan 0.000 0.431 54 F N -0.741 119.296 119.950 0.145 0.000 2.091 54 F HA -0.340 4.187 4.527 -0.000 0.000 0.299 54 F C 2.262 178.226 175.800 0.274 0.000 1.103 54 F CA 2.149 60.276 58.000 0.212 0.000 1.228 54 F CB -0.534 38.600 39.000 0.224 0.000 0.984 54 F HN 0.260 nan 8.300 nan 0.000 0.477 55 F N 0.768 120.949 119.950 0.385 0.000 2.102 55 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 55 F C 1.902 177.768 175.800 0.110 0.000 1.105 55 F CA 1.814 59.973 58.000 0.264 0.000 1.239 55 F CB -0.802 38.353 39.000 0.259 0.000 0.991 55 F HN -0.036 nan 8.300 nan 0.000 0.474 56 L N -0.561 120.594 121.223 -0.113 0.000 2.012 56 L HA -0.303 4.037 4.340 -0.001 0.000 0.210 56 L C 2.645 179.483 176.870 -0.053 0.000 1.073 56 L CA 1.581 56.284 54.840 -0.229 0.000 0.748 56 L CB -1.218 40.707 42.059 -0.224 0.000 0.891 56 L HN 0.269 nan 8.230 nan 0.000 0.431 57 c N -0.232 118.346 118.600 -0.037 0.000 2.435 57 c HA -0.067 4.503 4.570 -0.001 0.000 0.279 57 c C 3.075 177.232 174.090 0.111 0.000 1.321 57 c CA 0.526 56.862 56.329 0.012 0.000 1.752 57 c CB -1.110 41.333 42.510 -0.112 0.000 1.959 57 c HN 0.598 nan 8.230 nan 0.000 0.500 58 A N -0.228 122.587 122.820 -0.007 0.000 2.067 58 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 58 A C 2.158 179.716 177.584 -0.043 0.000 1.158 58 A CA 1.392 53.399 52.037 -0.051 0.000 0.661 58 A CB -0.287 18.576 19.000 -0.228 0.000 0.801 58 A HN 0.486 nan 8.150 nan 0.000 0.452 59 M N -2.241 117.251 119.600 -0.180 0.000 2.276 59 M HA 0.091 4.570 4.480 -0.001 0.000 0.262 59 M C 1.909 178.031 176.300 -0.297 0.000 1.098 59 M CA 1.230 56.376 55.300 -0.257 0.000 1.167 59 M CB -1.335 30.885 32.600 -0.633 0.000 1.337 59 M HN 0.517 nan 8.290 nan 0.000 0.446 60 Y N 0.409 120.628 120.300 -0.135 0.000 2.395 60 Y HA 0.152 4.702 4.550 -0.001 0.000 0.293 60 Y C 1.191 177.077 175.900 -0.025 0.000 1.123 60 Y CA 0.822 58.887 58.100 -0.059 0.000 1.227 60 Y CB 0.057 38.499 38.460 -0.030 0.000 1.012 60 Y HN 0.248 nan 8.280 nan 0.000 0.552 61 A N 0.001 122.899 122.820 0.130 0.000 3.266 61 A HA 0.425 4.745 4.320 -0.001 0.000 0.310 61 A C -2.863 174.863 177.584 0.238 0.000 1.066 61 A CA -1.360 50.762 52.037 0.142 0.000 0.839 61 A CB -0.165 18.920 19.000 0.142 0.000 1.192 61 A HN -0.130 nan 8.150 nan 0.000 0.496 62 P HA 0.059 nan 4.420 nan 0.000 0.266 62 P C 0.361 177.579 177.300 -0.136 0.000 1.195 62 P CA 0.065 63.120 63.100 -0.075 0.000 0.768 62 P CB 0.559 32.150 31.700 -0.181 0.000 0.838 63 I N 3.061 123.282 120.570 -0.582 0.000 2.710 63 I HA -0.047 4.123 4.170 -0.001 0.000 0.286 63 I C 0.163 176.151 176.117 -0.216 0.000 1.181 63 I CA -0.088 60.831 61.300 -0.636 0.000 1.430 63 I CB 0.259 37.628 38.000 -1.052 0.000 1.367 63 I HN 0.363 nan 8.210 nan 0.000 0.577 64 c N 7.326 125.879 118.600 -0.078 0.000 2.585 64 c HA 0.554 5.124 4.570 -0.001 0.000 0.406 64 c C 0.509 174.577 174.090 -0.037 0.000 1.312 64 c CA 0.134 56.443 56.329 -0.032 0.000 1.924 64 c CB -0.584 41.930 42.510 0.005 0.000 2.578 64 c HN 0.879 nan 8.230 nan 0.000 0.580 65 T N 3.499 118.036 114.554 -0.029 0.000 2.903 65 T HA 0.409 4.758 4.350 -0.001 0.000 0.299 65 T C 0.816 175.471 174.700 -0.074 0.000 1.093 65 T CA -0.600 61.471 62.100 -0.048 0.000 1.002 65 T CB 1.110 69.961 68.868 -0.029 0.000 1.127 65 T HN 0.742 nan 8.240 nan 0.000 0.488 66 I N -1.541 118.965 120.570 -0.108 0.000 2.500 66 I HA 0.189 4.358 4.170 -0.001 0.000 0.252 66 I C 0.205 176.212 176.117 -0.183 0.000 1.142 66 I CA 0.301 61.530 61.300 -0.118 0.000 1.451 66 I CB -0.220 37.718 38.000 -0.102 0.000 1.093 66 I HN 0.470 nan 8.210 nan 0.000 0.430 67 D N 1.825 122.041 120.400 -0.306 0.000 2.371 67 D HA 0.172 4.812 4.640 -0.001 0.000 0.242 67 D C 0.134 176.181 176.300 -0.421 0.000 1.218 67 D CA 0.102 53.774 54.000 -0.547 0.000 0.945 67 D CB 0.551 40.728 40.800 -1.038 0.000 1.137 67 D HN 0.309 nan 8.370 nan 0.000 0.464 68 F N -0.129 119.778 119.950 -0.072 0.000 2.797 68 F HA -0.220 4.306 4.527 -0.000 0.000 0.273 68 F C 1.610 177.345 175.800 -0.108 0.000 1.020 68 F CA -0.386 57.572 58.000 -0.071 0.000 0.961 68 F CB -0.992 37.977 39.000 -0.052 0.000 1.020 68 F HN 0.273 nan 8.300 nan 0.000 0.840 69 Q N 0.234 119.996 119.800 -0.063 0.000 2.046 69 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 69 Q C 1.985 177.814 176.000 -0.285 0.000 0.975 69 Q CA 1.838 57.487 55.803 -0.257 0.000 0.836 69 Q CB -0.161 28.283 28.738 -0.490 0.000 0.896 69 Q HN 0.714 nan 8.270 nan 0.000 0.428 70 H N -0.519 118.594 119.070 0.073 0.000 2.465 70 H HA 0.189 4.745 4.556 -0.001 0.000 0.289 70 H C 0.203 175.571 175.328 0.067 0.000 1.022 70 H CA 0.442 56.526 56.048 0.060 0.000 1.340 70 H CB 0.616 30.412 29.762 0.058 0.000 1.437 70 H HN 0.232 nan 8.280 nan 0.000 0.539 71 E N 1.705 122.006 120.200 0.167 0.000 2.437 71 E HA 0.270 4.619 4.350 -0.001 0.000 0.238 71 E C -2.724 173.951 176.600 0.125 0.000 0.969 71 E CA -2.283 54.202 56.400 0.142 0.000 0.759 71 E CB 1.517 31.288 29.700 0.119 0.000 1.283 71 E HN -0.001 nan 8.360 nan 0.000 0.416 72 P HA -0.066 nan 4.420 nan 0.000 0.270 72 P C 0.080 177.448 177.300 0.114 0.000 1.221 72 P CA -0.001 63.162 63.100 0.105 0.000 0.788 72 P CB 0.551 32.220 31.700 -0.053 0.000 0.904 73 I N 0.925 121.517 120.570 0.037 0.000 2.813 73 I HA -0.032 4.138 4.170 -0.001 0.000 0.287 73 I C 0.441 176.533 176.117 -0.042 0.000 1.196 73 I CA 0.523 61.748 61.300 -0.126 0.000 1.421 73 I CB 0.266 38.243 38.000 -0.038 0.000 1.365 73 I HN 0.239 nan 8.210 nan 0.000 0.591 74 K N 7.329 127.609 120.400 -0.199 0.000 2.295 74 K HA 0.536 4.855 4.320 -0.001 0.000 0.239 74 K C -2.473 174.070 176.600 -0.096 0.000 0.991 74 K CA -1.691 54.435 56.287 -0.268 0.000 0.845 74 K CB 1.300 33.505 32.500 -0.492 0.000 1.197 74 K HN 0.391 nan 8.250 nan 0.000 0.441 75 P HA 0.049 nan 4.420 nan 0.000 0.272 75 P C -0.290 177.099 177.300 0.149 0.000 1.223 75 P CA -0.352 62.868 63.100 0.201 0.000 0.784 75 P CB 0.420 32.354 31.700 0.390 0.000 0.923 76 c N 2.907 121.597 118.600 0.150 0.000 2.676 76 c HA 0.042 4.612 4.570 -0.001 0.000 0.416 76 c C 2.531 176.661 174.090 0.067 0.000 1.299 76 c CA -0.048 56.322 56.329 0.069 0.000 2.048 76 c CB -0.895 41.640 42.510 0.041 0.000 2.713 76 c HN 0.740 nan 8.230 nan 0.000 0.624 77 K N 1.583 121.998 120.400 0.025 0.000 2.113 77 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 77 K C 2.092 178.676 176.600 -0.027 0.000 1.047 77 K CA 2.212 58.503 56.287 0.007 0.000 0.928 77 K CB -0.159 32.338 32.500 -0.005 0.000 0.716 77 K HN 0.875 nan 8.250 nan 0.000 0.446 78 S N -0.104 115.581 115.700 -0.026 0.000 2.382 78 S HA -0.111 4.359 4.470 -0.001 0.000 0.228 78 S C 1.990 176.552 174.600 -0.065 0.000 1.027 78 S CA 1.382 59.553 58.200 -0.048 0.000 0.991 78 S CB -0.518 62.658 63.200 -0.039 0.000 0.823 78 S HN 0.137 nan 8.310 nan 0.000 0.469 79 V N 1.168 121.065 119.914 -0.029 0.000 2.379 79 V HA -0.141 3.979 4.120 -0.001 0.000 0.245 79 V C 2.889 178.902 176.094 -0.136 0.000 1.044 79 V CA 1.352 63.641 62.300 -0.018 0.000 1.036 79 V CB -1.237 30.653 31.823 0.111 0.000 0.664 79 V HN 0.824 nan 8.190 nan 0.000 0.453 80 c N 0.600 119.067 118.600 -0.222 0.000 2.413 80 c HA -0.179 4.391 4.570 -0.001 0.000 0.276 80 c C 2.699 176.504 174.090 -0.475 0.000 1.248 80 c CA 1.613 57.530 56.329 -0.687 0.000 1.742 80 c CB -0.946 41.338 42.510 -0.376 0.000 2.017 80 c HN 0.654 nan 8.230 nan 0.000 0.481 81 E N -0.201 119.834 120.200 -0.275 0.000 2.077 81 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 81 E C 2.504 178.949 176.600 -0.258 0.000 0.989 81 E CA 1.103 57.350 56.400 -0.254 0.000 0.800 81 E CB -0.212 29.392 29.700 -0.159 0.000 0.746 81 E HN 0.637 nan 8.360 nan 0.000 0.452 82 R N 0.279 120.661 120.500 -0.196 0.000 2.075 82 R HA -0.084 4.256 4.340 -0.001 0.000 0.232 82 R C 2.375 178.572 176.300 -0.171 0.000 1.126 82 R CA 1.055 57.065 56.100 -0.150 0.000 0.963 82 R CB -0.269 29.976 30.300 -0.092 0.000 0.858 82 R HN 0.099 nan 8.270 nan 0.000 0.435 83 A N 1.214 123.911 122.820 -0.204 0.000 1.877 83 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 83 A C 2.163 179.540 177.584 -0.345 0.000 1.186 83 A CA 1.384 53.338 52.037 -0.139 0.000 0.620 83 A CB -0.453 18.512 19.000 -0.057 0.000 0.822 83 A HN 0.231 nan 8.150 nan 0.000 0.443 84 R N -1.007 119.033 120.500 -0.767 0.000 2.066 84 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 84 R C 2.231 178.127 176.300 -0.673 0.000 1.131 84 R CA 1.554 56.829 56.100 -1.376 0.000 0.955 84 R CB -0.246 29.123 30.300 -1.552 0.000 0.851 84 R HN 0.440 nan 8.270 nan 0.000 0.432 85 Q N -0.511 119.038 119.800 -0.418 0.000 2.124 85 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 85 Q C 1.982 177.887 176.000 -0.158 0.000 0.977 85 Q CA 1.790 57.447 55.803 -0.244 0.000 0.850 85 Q CB -0.395 28.236 28.738 -0.178 0.000 0.901 85 Q HN 0.574 nan 8.270 nan 0.000 0.429 86 G N -0.941 107.778 108.800 -0.134 0.000 2.453 86 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.215 86 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.215 86 G C 1.424 176.323 174.900 -0.001 0.000 1.147 86 G CA 0.677 45.749 45.100 -0.047 0.000 0.802 86 G HN 0.397 nan 8.290 nan 0.000 0.535 87 c N -0.354 118.241 118.600 -0.008 0.000 2.791 87 c HA 0.260 4.830 4.570 -0.001 0.000 0.288 87 c C 2.385 176.575 174.090 0.167 0.000 1.271 87 c CA 0.151 56.558 56.329 0.131 0.000 1.726 87 c CB 0.231 42.920 42.510 0.297 0.000 2.145 87 c HN 0.654 nan 8.230 nan 0.000 0.572 88 E N 2.093 122.312 120.200 0.031 0.000 2.085 88 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 88 E C -0.870 175.791 176.600 0.102 0.000 0.994 88 E CA 1.676 58.139 56.400 0.105 0.000 0.801 88 E CB -0.516 29.136 29.700 -0.079 0.000 0.743 88 E HN 0.403 nan 8.360 nan 0.000 0.453 89 P HA -0.162 nan 4.420 nan 0.000 0.216 89 P C 1.136 178.466 177.300 0.051 0.000 1.150 89 P CA 1.061 64.179 63.100 0.030 0.000 0.837 89 P CB 0.021 31.723 31.700 0.004 0.000 0.786 90 I N -1.353 119.280 120.570 0.104 0.000 2.252 90 I HA -0.149 4.020 4.170 -0.001 0.000 0.245 90 I C 2.323 178.589 176.117 0.247 0.000 1.102 90 I CA 1.326 62.726 61.300 0.166 0.000 1.385 90 I CB -1.617 36.515 38.000 0.220 0.000 1.064 90 I HN -0.017 nan 8.210 nan 0.000 0.414 91 L N 0.235 121.613 121.223 0.259 0.000 2.046 91 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 91 L C 2.597 179.620 176.870 0.254 0.000 1.077 91 L CA 1.381 56.401 54.840 0.300 0.000 0.747 91 L CB -0.389 41.867 42.059 0.328 0.000 0.896 91 L HN 0.141 nan 8.230 nan 0.000 0.432 92 I N -0.209 120.456 120.570 0.159 0.000 2.202 92 I HA -0.315 3.855 4.170 -0.001 0.000 0.242 92 I C 2.660 178.781 176.117 0.006 0.000 1.091 92 I CA 1.265 62.619 61.300 0.089 0.000 1.368 92 I CB -0.322 37.712 38.000 0.056 0.000 1.058 92 I HN 0.253 nan 8.210 nan 0.000 0.410 93 K N 0.890 121.233 120.400 -0.095 0.000 2.218 93 K HA -0.207 4.113 4.320 -0.001 0.000 0.205 93 K C 0.951 177.266 176.600 -0.474 0.000 1.046 93 K CA 1.693 57.783 56.287 -0.328 0.000 0.933 93 K CB -0.096 32.095 32.500 -0.515 0.000 0.728 93 K HN 0.361 nan 8.250 nan 0.000 0.454 94 Y N 0.543 120.904 120.300 0.101 0.000 2.708 94 Y HA 0.297 4.847 4.550 -0.000 0.000 0.287 94 Y C -0.408 175.586 175.900 0.157 0.000 1.145 94 Y CA -0.636 57.538 58.100 0.123 0.000 1.249 94 Y CB 0.444 38.983 38.460 0.132 0.000 1.152 94 Y HN -0.027 nan 8.280 nan 0.000 0.532 95 R N 1.191 121.777 120.500 0.144 0.000 3.267 95 R HA -0.193 4.147 4.340 -0.001 0.000 0.254 95 R C -1.014 175.231 176.300 -0.091 0.000 0.993 95 R CA 0.606 56.728 56.100 0.037 0.000 0.670 95 R CB -2.052 28.246 30.300 -0.003 0.000 1.125 95 R HN 0.482 nan 8.270 nan 0.000 0.434 96 H N -1.770 117.361 119.070 0.101 0.000 2.977 96 H HA 0.555 5.111 4.556 -0.001 0.000 0.350 96 H C -0.430 174.971 175.328 0.121 0.000 1.238 96 H CA -0.738 55.370 56.048 0.101 0.000 1.124 96 H CB 2.504 32.332 29.762 0.110 0.000 1.866 96 H HN 0.116 nan 8.280 nan 0.000 0.550 97 S N -0.030 115.832 115.700 0.271 0.000 2.632 97 S HA 0.140 4.610 4.470 -0.001 0.000 0.289 97 S C -0.983 173.809 174.600 0.320 0.000 1.115 97 S CA -0.844 57.508 58.200 0.253 0.000 0.889 97 S CB 2.070 65.379 63.200 0.182 0.000 1.116 97 S HN 0.477 nan 8.310 nan 0.000 0.486 98 W N 5.277 126.661 121.300 0.140 0.000 2.308 98 W HA 0.185 4.845 4.660 0.000 0.000 0.324 98 W C -2.491 174.124 176.519 0.161 0.000 1.387 98 W CA -1.399 56.042 57.345 0.160 0.000 1.250 98 W CB 0.324 29.855 29.460 0.118 0.000 1.257 98 W HN 0.391 nan 8.180 nan 0.000 0.554 99 P HA -0.081 nan 4.420 nan 0.000 0.271 99 P C 0.524 177.816 177.300 -0.015 0.000 1.216 99 P CA 0.332 63.403 63.100 -0.047 0.000 0.771 99 P CB 1.074 32.742 31.700 -0.052 0.000 0.864 100 E N 2.259 122.503 120.200 0.073 0.000 2.160 100 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 100 E C 1.577 178.225 176.600 0.080 0.000 0.991 100 E CA 1.723 58.185 56.400 0.104 0.000 0.810 100 E CB -0.266 29.488 29.700 0.089 0.000 0.742 100 E HN 0.547 nan 8.360 nan 0.000 0.466 101 S N -0.422 115.299 115.700 0.035 0.000 2.474 101 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 101 S C 1.736 176.333 174.600 -0.004 0.000 0.997 101 S CA 0.529 58.731 58.200 0.004 0.000 0.949 101 S CB -0.176 63.009 63.200 -0.025 0.000 0.766 101 S HN 0.267 nan 8.310 nan 0.000 0.517 102 L N 1.056 122.287 121.223 0.014 0.000 2.910 102 L HA 0.475 4.815 4.340 -0.001 0.000 0.252 102 L C 0.802 177.944 176.870 0.453 0.000 1.195 102 L CA -0.424 54.512 54.840 0.160 0.000 1.003 102 L CB -0.143 41.849 42.059 -0.111 0.000 1.328 102 L HN 0.258 nan 8.230 nan 0.000 0.540 103 A N -0.594 122.421 122.820 0.325 0.000 2.511 103 A HA 0.088 4.408 4.320 -0.001 0.000 0.242 103 A C 1.176 178.914 177.584 0.256 0.000 1.069 103 A CA -0.219 52.022 52.037 0.339 0.000 0.763 103 A CB 0.275 19.400 19.000 0.209 0.000 1.001 103 A HN 0.475 nan 8.150 nan 0.000 0.498 104 c N 0.979 119.693 118.600 0.191 0.000 2.485 104 c HA -0.011 4.559 4.570 -0.001 0.000 0.278 104 c C 1.987 176.113 174.090 0.060 0.000 1.356 104 c CA 0.553 56.941 56.329 0.098 0.000 1.747 104 c CB -0.991 41.517 42.510 -0.003 0.000 2.001 104 c HN 0.857 nan 8.230 nan 0.000 0.501 105 D N 1.095 121.526 120.400 0.053 0.000 2.149 105 D HA -0.119 4.521 4.640 -0.001 0.000 0.198 105 D C 1.301 177.624 176.300 0.039 0.000 0.990 105 D CA 1.270 55.291 54.000 0.035 0.000 0.839 105 D CB -0.321 40.498 40.800 0.032 0.000 0.948 105 D HN 0.649 nan 8.370 nan 0.000 0.460 106 E N -0.022 120.210 120.200 0.053 0.000 2.585 106 E HA 0.054 4.404 4.350 -0.001 0.000 0.206 106 E C 1.193 177.818 176.600 0.042 0.000 1.007 106 E CA -0.268 56.161 56.400 0.047 0.000 1.028 106 E CB 0.563 30.294 29.700 0.052 0.000 1.087 106 E HN 0.035 nan 8.360 nan 0.000 0.455 107 L N 1.266 122.512 121.223 0.038 0.000 2.044 107 L HA 0.117 4.456 4.340 -0.001 0.000 0.205 107 L C -1.762 175.085 176.870 -0.038 0.000 1.075 107 L CA 1.258 56.107 54.840 0.015 0.000 0.747 107 L CB -0.689 41.405 42.059 0.058 0.000 0.903 107 L HN -0.038 nan 8.230 nan 0.000 0.435 108 P HA 0.026 nan 4.420 nan 0.000 0.267 108 P C -0.967 176.306 177.300 -0.046 0.000 1.200 108 P CA 0.148 63.217 63.100 -0.052 0.000 0.772 108 P CB 0.563 32.247 31.700 -0.027 0.000 0.855 109 V N 4.161 124.013 119.914 -0.103 0.000 2.461 109 V HA 0.104 4.223 4.120 -0.001 0.000 0.275 109 V C 0.075 176.104 176.094 -0.107 0.000 1.047 109 V CA -0.403 61.827 62.300 -0.116 0.000 0.955 109 V CB -0.358 31.323 31.823 -0.238 0.000 0.988 109 V HN 0.452 nan 8.190 nan 0.000 0.471 110 Y N 3.604 123.885 120.300 -0.032 0.000 2.610 110 Y HA 0.135 4.685 4.550 -0.001 0.000 0.332 110 Y C 0.802 176.695 175.900 -0.012 0.000 1.201 110 Y CA -0.397 57.693 58.100 -0.017 0.000 1.465 110 Y CB -0.206 38.250 38.460 -0.006 0.000 1.283 110 Y HN 0.794 nan 8.280 nan 0.000 0.563 111 D N 1.083 121.471 120.400 -0.021 0.000 3.059 111 D HA -0.271 4.369 4.640 -0.001 0.000 0.220 111 D C 1.131 177.347 176.300 -0.141 0.000 1.169 111 D CA 1.391 55.347 54.000 -0.074 0.000 0.902 111 D CB -0.536 40.232 40.800 -0.053 0.000 1.116 111 D HN 0.910 nan 8.370 nan 0.000 0.417 112 R N -0.030 120.374 120.500 -0.160 0.000 1.970 112 R HA 0.301 4.641 4.340 -0.001 0.000 0.200 112 R C 1.514 177.768 176.300 -0.076 0.000 1.457 112 R CA 1.465 57.479 56.100 -0.144 0.000 1.139 112 R CB 0.001 30.138 30.300 -0.273 0.000 0.977 112 R HN 0.110 nan 8.270 nan 0.000 0.477 113 G N 0.822 109.570 108.800 -0.086 0.000 2.132 113 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.228 113 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.228 113 G C -0.601 174.278 174.900 -0.036 0.000 1.000 113 G CA 0.227 45.300 45.100 -0.045 0.000 0.693 113 G HN 0.439 nan 8.290 nan 0.000 0.515 114 V N 0.152 120.023 119.914 -0.072 0.000 2.851 114 V HA 0.803 4.922 4.120 -0.001 0.000 0.307 114 V C 0.061 176.101 176.094 -0.090 0.000 1.129 114 V CA 0.108 62.383 62.300 -0.041 0.000 0.932 114 V CB 2.026 33.874 31.823 0.040 0.000 1.024 114 V HN 1.469 nan 8.190 nan 0.000 0.426 115 c N 5.076 123.650 118.600 -0.042 0.000 3.323 115 c HA 0.830 5.400 4.570 -0.001 0.000 0.324 115 c C -0.543 173.554 174.090 0.011 0.000 1.428 115 c CA -1.021 55.283 56.329 -0.042 0.000 1.368 115 c CB 0.898 43.390 42.510 -0.029 0.000 1.731 115 c HN 1.166 nan 8.230 nan 0.000 0.455 116 I N 0.222 120.820 120.570 0.046 0.000 2.562 116 I HA 0.841 5.010 4.170 -0.001 0.000 0.301 116 I C -0.132 176.133 176.117 0.247 0.000 1.003 116 I CA -0.158 61.215 61.300 0.122 0.000 1.127 116 I CB 1.769 39.818 38.000 0.082 0.000 1.304 116 I HN 0.920 nan 8.210 nan 0.000 0.446 117 S N 4.523 120.322 115.700 0.165 0.000 2.627 117 S HA 0.741 5.211 4.470 -0.001 0.000 0.283 117 S C -2.852 171.489 174.600 -0.431 0.000 1.127 117 S CA -1.179 56.954 58.200 -0.112 0.000 0.863 117 S CB 2.043 65.188 63.200 -0.092 0.000 1.121 117 S HN 0.712 nan 8.310 nan 0.000 0.479 118 P HA 0.537 nan 4.420 nan 0.000 0.278 118 P C -1.192 175.960 177.300 -0.246 0.000 1.258 118 P CA -0.238 62.440 63.100 -0.703 0.000 0.811 118 P CB 0.900 32.113 31.700 -0.812 0.000 1.063 119 E N -0.132 120.009 120.200 -0.098 0.000 2.340 119 E HA 0.569 4.919 4.350 -0.001 0.000 0.273 119 E C -1.067 175.524 176.600 -0.015 0.000 0.891 119 E CA -0.982 55.394 56.400 -0.041 0.000 0.757 119 E CB 1.709 31.409 29.700 0.001 0.000 1.231 119 E HN 0.512 nan 8.360 nan 0.000 0.439 120 A N 3.836 126.648 122.820 -0.014 0.000 2.531 120 A HA 0.428 4.748 4.320 -0.001 0.000 0.236 120 A C 0.211 177.802 177.584 0.012 0.000 1.062 120 A CA 0.241 52.276 52.037 -0.003 0.000 0.760 120 A CB -0.515 18.481 19.000 -0.006 0.000 0.995 120 A HN 0.584 nan 8.150 nan 0.000 0.501 121 I N -0.530 120.050 120.570 0.017 0.000 2.892 121 I HA 0.689 4.859 4.170 -0.001 0.000 0.306 121 I C -0.702 175.425 176.117 0.016 0.000 1.078 121 I CA -1.215 60.099 61.300 0.023 0.000 1.032 121 I CB 2.062 40.083 38.000 0.034 0.000 1.229 121 I HN 0.227 nan 8.210 nan 0.000 0.435 122 V N 3.319 123.243 119.914 0.016 0.000 2.408 122 V HA 0.455 4.574 4.120 -0.001 0.000 0.267 122 V C 0.344 176.445 176.094 0.012 0.000 1.047 122 V CA 0.355 62.662 62.300 0.012 0.000 0.937 122 V CB 0.660 32.490 31.823 0.011 0.000 0.999 122 V HN 1.022 nan 8.190 nan 0.000 0.472 123 T N 2.357 116.916 114.554 0.009 0.000 2.843 123 T HA 0.899 5.248 4.350 -0.001 0.000 0.302 123 T C -0.771 173.931 174.700 0.004 0.000 1.232 123 T CA -0.483 61.622 62.100 0.008 0.000 1.009 123 T CB 2.263 71.136 68.868 0.010 0.000 1.254 123 T HN 1.059 nan 8.240 nan 0.000 0.504 124 A N 2.031 124.853 122.820 0.003 0.000 2.547 124 A HA 0.736 5.056 4.320 -0.001 0.000 0.297 124 A C -0.198 177.386 177.584 -0.001 0.000 1.056 124 A CA -0.211 51.826 52.037 0.000 0.000 0.688 124 A CB 1.003 20.003 19.000 0.000 0.000 1.282 124 A HN 1.618 nan 8.150 nan 0.000 0.400 125 D N 0.000 120.398 120.400 -0.003 0.000 6.856 125 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 125 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 125 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683