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 1vla_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHXQARWI GNXXFHVRTD SNHDVLXDTK EEVGGKDAAP RPLELVLTGL DATA SEQUENCE XGCTGXDVVS ILRKXKVIDQ XKDFRIEIEY ERTEEHPRIF TKVHLKYIFK DATA SEQUENCE FDGEPPKDKV EKAVQLSQEK YCSVSAILKC SSKVTYEIVY EN 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.371 175.328 0.071 0.000 0.993 -3 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 -3 H CB 0.000 29.506 29.762 -0.427 0.000 1.292 -2 H N 4.695 123.973 119.070 0.347 0.000 2.928 -2 H HA 0.075 4.639 4.556 0.013 0.000 0.338 -2 H C -0.043 175.387 175.328 0.171 0.000 1.047 -2 H CA 1.412 57.545 56.048 0.142 0.000 1.435 -2 H CB 0.206 29.968 29.762 -0.001 0.000 1.428 -2 H HN 0.997 nan 8.280 nan 0.000 0.590 -1 H N 2.499 121.275 119.070 -0.489 0.000 2.592 -1 H HA -0.216 4.348 4.556 0.013 0.000 0.323 -1 H C -0.133 175.067 175.328 -0.214 0.000 1.117 -1 H CA 0.918 56.734 56.048 -0.387 0.000 1.120 -1 H CB -1.026 28.478 29.762 -0.430 0.000 1.561 -1 H HN 0.638 nan 8.280 nan 0.000 0.409 3 A N 2.196 125.035 122.820 0.031 0.000 2.330 3 A HA 0.796 5.124 4.320 0.013 0.000 0.313 3 A C -0.950 176.822 177.584 0.314 0.000 1.124 3 A CA -0.808 51.313 52.037 0.140 0.000 0.774 3 A CB 1.140 20.189 19.000 0.081 0.000 1.198 3 A HN 0.623 nan 8.150 nan 0.000 0.465 4 R N 1.360 122.055 120.500 0.324 0.000 2.338 4 R HA 0.276 4.624 4.340 0.013 0.000 0.317 4 R C -1.137 175.267 176.300 0.174 0.000 0.968 4 R CA -0.397 55.865 56.100 0.270 0.000 0.849 4 R CB 1.597 31.996 30.300 0.166 0.000 1.128 4 R HN 0.761 nan 8.270 nan 0.000 0.448 5 W N 6.059 127.181 121.300 -0.296 0.000 2.308 5 W HA 0.130 4.795 4.660 0.009 0.000 0.324 5 W C 0.468 176.765 176.519 -0.370 0.000 1.387 5 W CA -0.578 56.250 57.345 -0.861 0.000 1.250 5 W CB 0.451 29.457 29.460 -0.756 0.000 1.257 5 W HN 0.727 nan 8.180 nan 0.000 0.554 6 I N 5.085 125.188 120.570 -0.777 0.000 3.936 6 I HA 0.662 4.840 4.170 0.013 0.000 0.330 6 I C 0.639 176.192 176.117 -0.940 0.000 1.509 6 I CA 0.004 60.894 61.300 -0.685 0.000 1.126 6 I CB -0.469 37.331 38.000 -0.333 0.000 1.115 6 I HN 0.654 nan 8.210 nan 0.000 0.424 7 G N 0.914 108.698 108.800 -1.694 0.000 2.484 7 G HA2 -0.063 3.905 3.960 0.013 0.000 0.685 7 G HA3 -0.063 3.905 3.960 0.013 0.000 0.685 7 G C -0.590 174.036 174.900 -0.458 0.000 1.294 7 G CA -0.545 43.832 45.100 -1.205 0.000 0.879 7 G HN 0.456 nan 8.290 nan 0.000 0.646 12 H N 2.306 121.490 119.070 0.190 0.000 2.572 12 H HA 0.868 5.431 4.556 0.012 0.000 0.359 12 H C -1.869 173.530 175.328 0.118 0.000 1.134 12 H CA -0.728 55.387 56.048 0.112 0.000 1.187 12 H CB 2.195 31.983 29.762 0.042 0.000 1.597 12 H HN 0.466 nan 8.280 nan 0.000 0.524 13 V N 5.201 124.829 119.914 -0.476 0.000 2.604 13 V HA 0.299 4.427 4.120 0.013 0.000 0.305 13 V C -0.012 175.739 176.094 -0.572 0.000 1.043 13 V CA -0.855 61.222 62.300 -0.371 0.000 0.888 13 V CB 1.864 33.585 31.823 -0.169 0.000 0.995 13 V HN 0.686 nan 8.190 nan 0.000 0.429 14 R N 2.741 123.059 120.500 -0.303 0.000 2.215 14 R HA 0.509 4.857 4.340 0.013 0.000 0.336 14 R C 0.304 176.561 176.300 -0.072 0.000 0.996 14 R CA -0.216 55.800 56.100 -0.141 0.000 0.847 14 R CB 1.090 31.381 30.300 -0.015 0.000 1.127 14 R HN 0.937 nan 8.270 nan 0.000 0.465 15 T N 0.163 114.689 114.554 -0.047 0.000 2.860 15 T HA 0.002 4.360 4.350 0.013 0.000 0.299 15 T C 0.938 175.633 174.700 -0.009 0.000 1.045 15 T CA -0.469 61.620 62.100 -0.019 0.000 1.071 15 T CB 1.236 70.123 68.868 0.030 0.000 0.985 15 T HN 0.639 nan 8.240 nan 0.000 0.537 16 D N 0.752 121.153 120.400 0.003 0.000 2.182 16 D HA -0.160 4.488 4.640 0.013 0.000 0.201 16 D C 2.169 178.474 176.300 0.008 0.000 0.986 16 D CA 1.776 55.786 54.000 0.016 0.000 0.847 16 D CB -0.337 40.481 40.800 0.029 0.000 0.942 16 D HN 0.687 nan 8.370 nan 0.000 0.467 17 S N -0.874 114.840 115.700 0.024 0.000 2.603 17 S HA -0.116 4.362 4.470 0.013 0.000 0.229 17 S C 0.846 175.348 174.600 -0.163 0.000 0.972 17 S CA 0.582 58.803 58.200 0.034 0.000 0.935 17 S CB -0.310 63.002 63.200 0.186 0.000 0.769 17 S HN 0.334 nan 8.310 nan 0.000 0.536 18 N N 1.549 120.141 118.700 -0.179 0.000 2.814 18 N HA -0.160 4.587 4.740 0.013 0.000 0.247 18 N C -1.036 174.173 175.510 -0.501 0.000 1.089 18 N CA 0.594 53.482 53.050 -0.271 0.000 0.682 18 N CB -1.949 36.394 38.487 -0.239 0.000 0.970 18 N HN 0.729 nan 8.380 nan 0.000 0.554 19 H N -0.609 118.464 119.070 0.005 0.000 2.834 19 H HA 0.386 4.950 4.556 0.013 0.000 0.369 19 H C -0.518 174.808 175.328 -0.003 0.000 1.174 19 H CA -0.565 55.488 56.048 0.008 0.000 1.165 19 H CB 1.150 30.913 29.762 0.001 0.000 1.820 19 H HN 0.140 nan 8.280 nan 0.000 0.558 20 D N 1.384 121.884 120.400 0.167 0.000 2.210 20 D HA 0.322 4.970 4.640 0.013 0.000 0.249 20 D C -0.265 176.068 176.300 0.055 0.000 1.062 20 D CA -0.318 53.751 54.000 0.114 0.000 0.891 20 D CB 2.399 43.342 40.800 0.238 0.000 1.186 20 D HN 0.061 nan 8.370 nan 0.000 0.432 21 V N 2.881 122.769 119.914 -0.043 0.000 2.638 21 V HA 0.457 4.585 4.120 0.013 0.000 0.306 21 V C 0.189 176.310 176.094 0.046 0.000 1.052 21 V CA -0.727 61.570 62.300 -0.005 0.000 0.885 21 V CB 1.929 33.731 31.823 -0.036 0.000 0.999 21 V HN 0.372 nan 8.190 nan 0.000 0.424 25 T N -2.023 112.587 114.554 0.094 0.000 2.716 25 T HA 0.669 5.026 4.350 0.013 0.000 0.286 25 T C -0.314 174.420 174.700 0.057 0.000 1.052 25 T CA -0.866 61.278 62.100 0.073 0.000 1.024 25 T CB 1.105 70.022 68.868 0.081 0.000 1.349 25 T HN 0.337 nan 8.240 nan 0.000 0.525 26 K N 0.834 121.262 120.400 0.046 0.000 2.319 26 K HA 0.184 4.512 4.320 0.013 0.000 0.265 26 K C 1.331 177.954 176.600 0.038 0.000 1.000 26 K CA -0.276 56.032 56.287 0.035 0.000 0.943 26 K CB 0.509 33.025 32.500 0.028 0.000 0.950 26 K HN 0.647 nan 8.250 nan 0.000 0.485 27 E N 1.620 121.838 120.200 0.030 0.000 2.160 27 E HA -0.259 4.098 4.350 0.013 0.000 0.195 27 E C 1.630 178.247 176.600 0.028 0.000 0.991 27 E CA 1.606 58.023 56.400 0.029 0.000 0.810 27 E CB 0.076 29.789 29.700 0.021 0.000 0.742 27 E HN 0.643 nan 8.360 nan 0.000 0.466 28 E N 0.898 121.113 120.200 0.025 0.000 2.204 28 E HA -0.137 4.221 4.350 0.013 0.000 0.195 28 E C 1.804 178.421 176.600 0.027 0.000 0.990 28 E CA 1.476 57.889 56.400 0.022 0.000 0.821 28 E CB -0.125 29.585 29.700 0.016 0.000 0.750 28 E HN 0.266 nan 8.360 nan 0.000 0.477 29 V N -3.250 116.684 119.914 0.035 0.000 3.376 29 V HA 0.563 4.691 4.120 0.013 0.000 0.313 29 V C 1.144 177.271 176.094 0.055 0.000 1.393 29 V CA 0.027 62.352 62.300 0.042 0.000 1.125 29 V CB 0.011 31.860 31.823 0.044 0.000 1.037 29 V HN 0.372 nan 8.190 nan 0.000 0.440 30 G N -0.961 107.872 108.800 0.054 0.000 2.184 30 G HA2 -0.068 3.900 3.960 0.013 0.000 0.206 30 G HA3 -0.068 3.900 3.960 0.013 0.000 0.206 30 G C 0.512 175.458 174.900 0.076 0.000 0.995 30 G CA -0.067 45.072 45.100 0.065 0.000 0.651 30 G HN 1.279 nan 8.290 nan 0.000 0.511 31 G N -0.889 107.954 108.800 0.071 0.000 2.532 31 G HA2 0.579 4.546 3.960 0.013 0.000 0.291 31 G HA3 0.579 4.546 3.960 0.013 0.000 0.291 31 G C 0.526 175.454 174.900 0.047 0.000 1.349 31 G CA -0.083 45.061 45.100 0.072 0.000 1.038 31 G HN 0.128 nan 8.290 nan 0.000 0.518 32 K N -0.461 119.963 120.400 0.040 0.000 2.447 32 K HA 0.151 4.479 4.320 0.013 0.000 0.205 32 K C 0.104 176.718 176.600 0.023 0.000 1.059 32 K CA -0.197 56.105 56.287 0.024 0.000 1.065 32 K CB 0.661 33.168 32.500 0.011 0.000 0.885 32 K HN 0.552 nan 8.250 nan 0.000 0.545 33 D N 1.251 121.670 120.400 0.032 0.000 2.692 33 D HA -0.220 4.428 4.640 0.013 0.000 0.233 33 D C 0.213 176.527 176.300 0.024 0.000 1.172 33 D CA 0.842 54.859 54.000 0.029 0.000 0.636 33 D CB -0.787 40.027 40.800 0.022 0.000 1.028 33 D HN 0.347 nan 8.370 nan 0.000 0.419 34 A N -0.710 122.126 122.820 0.027 0.000 2.431 34 A HA 0.690 5.018 4.320 0.013 0.000 0.239 34 A C 0.783 178.384 177.584 0.028 0.000 1.230 34 A CA 0.940 52.989 52.037 0.021 0.000 0.928 34 A CB 0.601 19.609 19.000 0.013 0.000 1.006 34 A HN 0.954 nan 8.150 nan 0.000 0.520 35 A N -0.473 122.369 122.820 0.038 0.000 2.601 35 A HA 0.690 5.018 4.320 0.013 0.000 0.291 35 A C -3.320 174.290 177.584 0.044 0.000 1.075 35 A CA -1.196 50.868 52.037 0.044 0.000 0.671 35 A CB 0.200 19.237 19.000 0.061 0.000 1.277 35 A HN -0.007 nan 8.150 nan 0.000 0.417 36 P HA 0.362 nan 4.420 nan 0.000 0.272 36 P C -0.661 176.665 177.300 0.043 0.000 1.230 36 P CA -0.350 62.770 63.100 0.034 0.000 0.788 36 P CB 0.348 32.062 31.700 0.022 0.000 0.949 37 R N 2.572 123.096 120.500 0.040 0.000 2.594 37 R HA 0.122 4.470 4.340 0.013 0.000 0.272 37 R C -1.668 174.648 176.300 0.027 0.000 1.074 37 R CA -2.144 53.981 56.100 0.041 0.000 1.105 37 R CB -1.369 28.956 30.300 0.042 0.000 1.008 37 R HN 0.365 nan 8.270 nan 0.000 0.472 38 P HA -0.190 nan 4.420 nan 0.000 0.216 38 P C 1.323 178.620 177.300 -0.006 0.000 1.154 38 P CA 0.979 64.072 63.100 -0.011 0.000 0.865 38 P CB 0.156 31.833 31.700 -0.039 0.000 0.789 39 L N -0.232 120.999 121.223 0.013 0.000 2.141 39 L HA -0.124 4.223 4.340 0.013 0.000 0.209 39 L C 2.056 178.938 176.870 0.018 0.000 1.094 39 L CA 1.790 56.646 54.840 0.027 0.000 0.763 39 L CB -1.020 41.070 42.059 0.051 0.000 0.908 39 L HN -0.053 nan 8.230 nan 0.000 0.437 40 E N -0.673 119.542 120.200 0.026 0.000 2.110 40 E HA -0.219 4.139 4.350 0.013 0.000 0.193 40 E C 2.210 178.805 176.600 -0.008 0.000 0.988 40 E CA 1.381 57.794 56.400 0.022 0.000 0.804 40 E CB -0.198 29.521 29.700 0.032 0.000 0.745 40 E HN 0.514 nan 8.360 nan 0.000 0.458 41 L N 0.383 121.598 121.223 -0.014 0.000 2.109 41 L HA -0.138 4.209 4.340 0.013 0.000 0.207 41 L C 2.442 179.282 176.870 -0.051 0.000 1.086 41 L CA 0.488 55.309 54.840 -0.031 0.000 0.760 41 L CB -0.387 41.655 42.059 -0.028 0.000 0.910 41 L HN 0.053 nan 8.230 nan 0.000 0.437 42 V N 0.494 120.377 119.914 -0.052 0.000 2.255 42 V HA -0.314 3.813 4.120 0.013 0.000 0.247 42 V C 2.381 178.411 176.094 -0.107 0.000 1.051 42 V CA 1.915 64.169 62.300 -0.076 0.000 1.018 42 V CB -0.422 31.365 31.823 -0.060 0.000 0.641 42 V HN 0.349 nan 8.190 nan 0.000 0.445 43 L N -0.704 120.454 121.223 -0.109 0.000 2.109 43 L HA -0.112 4.236 4.340 0.013 0.000 0.207 43 L C 2.622 179.424 176.870 -0.113 0.000 1.086 43 L CA 1.558 56.307 54.840 -0.151 0.000 0.760 43 L CB -0.995 40.957 42.059 -0.179 0.000 0.910 43 L HN 0.346 nan 8.230 nan 0.000 0.437 44 T N 0.032 114.538 114.554 -0.079 0.000 2.635 44 T HA -0.192 4.166 4.350 0.013 0.000 0.267 44 T C 1.890 176.539 174.700 -0.085 0.000 1.040 44 T CA 1.639 63.694 62.100 -0.077 0.000 1.156 44 T CB -0.691 68.143 68.868 -0.057 0.000 0.863 44 T HN 0.571 nan 8.240 nan 0.000 0.430 45 G N 1.462 110.213 108.800 -0.081 0.000 2.440 45 G HA2 -0.046 3.922 3.960 0.013 0.000 0.218 45 G HA3 -0.046 3.922 3.960 0.013 0.000 0.218 45 G C 0.768 175.617 174.900 -0.084 0.000 1.154 45 G CA 0.433 45.486 45.100 -0.078 0.000 0.767 45 G HN 0.396 nan 8.290 nan 0.000 0.552 49 C N 1.003 120.290 119.300 -0.021 0.000 2.393 49 C HA 0.015 4.483 4.460 0.013 0.000 0.276 49 C C 3.150 178.174 174.990 0.057 0.000 1.215 49 C CA 2.254 61.275 59.018 0.005 0.000 1.743 49 C CB -0.669 27.062 27.740 -0.014 0.000 2.044 49 C HN 0.558 nan 8.230 nan 0.000 0.464 50 T N -0.533 114.060 114.554 0.067 0.000 2.942 50 T HA 0.143 4.500 4.350 0.013 0.000 0.265 50 T C 1.005 175.851 174.700 0.243 0.000 1.062 50 T CA 1.275 63.468 62.100 0.154 0.000 1.139 50 T CB -0.514 68.461 68.868 0.179 0.000 0.883 50 T HN 0.583 nan 8.240 nan 0.000 0.468 54 V N 1.731 121.766 119.914 0.202 0.000 2.295 54 V HA -0.185 3.943 4.120 0.013 0.000 0.246 54 V C 2.557 178.706 176.094 0.092 0.000 1.049 54 V CA 1.740 64.123 62.300 0.137 0.000 1.024 54 V CB -0.366 31.579 31.823 0.203 0.000 0.648 54 V HN 0.082 nan 8.190 nan 0.000 0.447 55 V N 0.831 120.845 119.914 0.167 0.000 2.343 55 V HA -0.234 3.894 4.120 0.013 0.000 0.247 55 V C 2.743 178.896 176.094 0.097 0.000 1.051 55 V CA 2.305 64.688 62.300 0.137 0.000 1.036 55 V CB -0.740 31.205 31.823 0.203 0.000 0.654 55 V HN 0.784 nan 8.190 nan 0.000 0.451 56 S N 0.055 115.816 115.700 0.102 0.000 2.368 56 S HA -0.147 4.331 4.470 0.013 0.000 0.225 56 S C 1.957 176.598 174.600 0.070 0.000 1.030 56 S CA 1.705 59.952 58.200 0.079 0.000 0.999 56 S CB -0.598 62.648 63.200 0.076 0.000 0.844 56 S HN 0.532 nan 8.310 nan 0.000 0.459 57 I N 1.275 121.891 120.570 0.076 0.000 2.286 57 I HA -0.069 4.109 4.170 0.013 0.000 0.245 57 I C 2.434 178.567 176.117 0.028 0.000 1.104 57 I CA 0.964 62.298 61.300 0.056 0.000 1.397 57 I CB -0.347 37.683 38.000 0.050 0.000 1.072 57 I HN 0.268 nan 8.210 nan 0.000 0.417 58 L N 0.293 121.530 121.223 0.023 0.000 2.083 58 L HA -0.200 4.148 4.340 0.013 0.000 0.209 58 L C 2.757 179.650 176.870 0.037 0.000 1.083 58 L CA 1.235 56.087 54.840 0.020 0.000 0.752 58 L CB -0.554 41.524 42.059 0.031 0.000 0.899 58 L HN 0.240 nan 8.230 nan 0.000 0.433 59 R N 0.791 121.318 120.500 0.045 0.000 2.075 59 R HA -0.118 4.230 4.340 0.013 0.000 0.232 59 R C 1.489 177.809 176.300 0.033 0.000 1.126 59 R CA 0.877 57.003 56.100 0.044 0.000 0.963 59 R CB 0.059 30.387 30.300 0.047 0.000 0.858 59 R HN 0.134 nan 8.270 nan 0.000 0.435 63 V N -2.880 117.055 119.914 0.036 0.000 3.432 63 V HA 0.293 4.421 4.120 0.013 0.000 0.298 63 V C 1.363 177.551 176.094 0.157 0.000 1.464 63 V CA -0.170 62.169 62.300 0.065 0.000 1.046 63 V CB 0.047 31.872 31.823 0.004 0.000 0.887 63 V HN 0.336 nan 8.190 nan 0.000 0.441 64 I N 1.021 121.660 120.570 0.115 0.000 2.676 64 I HA -0.075 4.102 4.170 0.013 0.000 0.259 64 I C 1.860 178.032 176.117 0.091 0.000 1.194 64 I CA 1.414 62.782 61.300 0.112 0.000 1.473 64 I CB 0.150 38.194 38.000 0.074 0.000 1.096 64 I HN 0.261 nan 8.210 nan 0.000 0.443 65 D N 0.839 121.288 120.400 0.082 0.000 2.309 65 D HA -0.157 4.490 4.640 0.013 0.000 0.212 65 D C 1.110 177.461 176.300 0.085 0.000 0.968 65 D CA 0.621 54.661 54.000 0.066 0.000 0.882 65 D CB -0.064 40.767 40.800 0.052 0.000 0.918 65 D HN 0.507 nan 8.370 nan 0.000 0.503 69 D N -0.542 119.835 120.400 -0.038 0.000 2.655 69 D HA 0.453 5.101 4.640 0.013 0.000 0.229 69 D C -1.829 174.526 176.300 0.092 0.000 1.229 69 D CA -0.323 53.690 54.000 0.020 0.000 0.807 69 D CB 2.213 43.022 40.800 0.015 0.000 1.514 69 D HN -0.137 nan 8.370 nan 0.000 0.444 70 F N 3.196 123.071 119.950 -0.125 0.000 2.623 70 F HA 0.415 4.951 4.527 0.014 0.000 0.323 70 F C -1.512 174.158 175.800 -0.217 0.000 1.158 70 F CA -0.628 57.239 58.000 -0.221 0.000 1.030 70 F CB 0.985 39.909 39.000 -0.128 0.000 1.280 70 F HN 0.454 nan 8.300 nan 0.000 0.474 71 R N 6.204 126.379 120.500 -0.542 0.000 2.808 71 R HA 0.826 5.173 4.340 0.013 0.000 0.272 71 R C -1.989 173.855 176.300 -0.760 0.000 0.995 71 R CA -0.994 54.703 56.100 -0.671 0.000 0.917 71 R CB 2.350 32.450 30.300 -0.334 0.000 1.217 71 R HN 0.603 nan 8.270 nan 0.000 0.471 72 I N 1.545 121.709 120.570 -0.677 0.000 2.404 72 I HA 0.314 4.492 4.170 0.013 0.000 0.293 72 I C -0.306 175.600 176.117 -0.351 0.000 0.992 72 I CA -0.787 60.178 61.300 -0.558 0.000 1.149 72 I CB 2.041 39.690 38.000 -0.585 0.000 1.315 72 I HN 0.568 nan 8.210 nan 0.000 0.446 73 E N 6.462 126.494 120.200 -0.280 0.000 2.187 73 E HA 0.533 4.891 4.350 0.013 0.000 0.268 73 E C -0.998 175.527 176.600 -0.126 0.000 0.896 73 E CA -0.682 55.622 56.400 -0.159 0.000 0.766 73 E CB 3.327 32.968 29.700 -0.098 0.000 1.142 73 E HN 0.475 nan 8.360 nan 0.000 0.408 74 I N 1.962 122.501 120.570 -0.051 0.000 2.441 74 I HA 0.249 4.426 4.170 0.013 0.000 0.295 74 I C -0.947 175.250 176.117 0.133 0.000 0.994 74 I CA -0.561 60.757 61.300 0.030 0.000 1.144 74 I CB 1.144 39.166 38.000 0.036 0.000 1.314 74 I HN 0.525 nan 8.210 nan 0.000 0.445 75 E N 7.382 127.689 120.200 0.179 0.000 2.218 75 E HA 0.373 4.730 4.350 0.013 0.000 0.263 75 E C -1.856 174.895 176.600 0.252 0.000 0.879 75 E CA -0.542 55.950 56.400 0.153 0.000 0.762 75 E CB 1.930 31.711 29.700 0.135 0.000 1.166 75 E HN 0.489 nan 8.360 nan 0.000 0.415 76 Y N -0.508 119.855 120.300 0.106 0.000 2.581 76 Y HA 0.657 5.214 4.550 0.011 0.000 0.345 76 Y C -0.812 175.148 175.900 0.101 0.000 1.036 76 Y CA -1.221 56.973 58.100 0.156 0.000 1.042 76 Y CB 1.488 40.121 38.460 0.288 0.000 1.289 76 Y HN 0.250 nan 8.280 nan 0.000 0.471 77 E N 2.009 122.357 120.200 0.246 0.000 2.266 77 E HA 0.609 4.966 4.350 0.013 0.000 0.268 77 E C -1.536 175.128 176.600 0.107 0.000 0.879 77 E CA -1.283 55.167 56.400 0.084 0.000 0.762 77 E CB 3.130 32.855 29.700 0.041 0.000 1.199 77 E HN 0.663 nan 8.360 nan 0.000 0.422 78 R N 1.030 121.514 120.500 -0.027 0.000 2.626 78 R HA 0.289 4.637 4.340 0.013 0.000 0.274 78 R C -0.687 175.542 176.300 -0.118 0.000 1.031 78 R CA -0.455 55.548 56.100 -0.162 0.000 0.898 78 R CB 1.556 31.602 30.300 -0.425 0.000 1.222 78 R HN 0.719 nan 8.270 nan 0.000 0.455 79 T N -0.185 114.306 114.554 -0.105 0.000 2.802 79 T HA 0.136 4.494 4.350 0.013 0.000 0.305 79 T C 0.622 175.256 174.700 -0.110 0.000 1.053 79 T CA -0.373 61.677 62.100 -0.083 0.000 1.058 79 T CB 0.977 69.811 68.868 -0.057 0.000 0.988 79 T HN 0.673 nan 8.240 nan 0.000 0.539 80 E N -0.053 120.085 120.200 -0.104 0.000 2.372 80 E HA 0.070 4.428 4.350 0.013 0.000 0.201 80 E C 0.250 176.738 176.600 -0.186 0.000 0.938 80 E CA 0.076 56.397 56.400 -0.131 0.000 0.944 80 E CB 0.456 30.094 29.700 -0.103 0.000 0.937 80 E HN 0.644 nan 8.360 nan 0.000 0.495 81 E N 1.177 121.288 120.200 -0.147 0.000 2.313 81 E HA 0.126 4.484 4.350 0.013 0.000 0.272 81 E C -0.374 176.137 176.600 -0.148 0.000 1.038 81 E CA -0.428 55.874 56.400 -0.163 0.000 0.863 81 E CB 0.762 30.418 29.700 -0.073 0.000 1.060 81 E HN 0.192 nan 8.360 nan 0.000 0.402 82 H N 2.039 121.097 119.070 -0.020 0.000 2.815 82 H HA 0.178 4.739 4.556 0.008 0.000 0.350 82 H C -1.680 173.640 175.328 -0.014 0.000 1.080 82 H CA -1.491 54.546 56.048 -0.018 0.000 1.433 82 H CB 0.142 29.895 29.762 -0.015 0.000 1.432 82 H HN 0.363 nan 8.280 nan 0.000 0.592 83 P HA 0.217 nan 4.420 nan 0.000 0.287 83 P C -0.167 177.171 177.300 0.063 0.000 1.281 83 P CA -0.475 62.697 63.100 0.121 0.000 0.781 83 P CB 0.939 32.679 31.700 0.067 0.000 0.903 84 R N 3.105 123.638 120.500 0.056 0.000 2.401 84 R HA 0.401 4.749 4.340 0.013 0.000 0.299 84 R C 0.550 176.827 176.300 -0.038 0.000 1.064 84 R CA -0.197 55.882 56.100 -0.035 0.000 1.000 84 R CB 0.115 30.368 30.300 -0.078 0.000 0.973 84 R HN 0.590 nan 8.270 nan 0.000 0.438 85 I N -0.949 119.588 120.570 -0.056 0.000 2.689 85 I HA 0.436 4.613 4.170 0.013 0.000 0.299 85 I C -0.722 175.367 176.117 -0.046 0.000 1.059 85 I CA -1.213 60.088 61.300 0.001 0.000 1.055 85 I CB 1.571 39.602 38.000 0.052 0.000 1.243 85 I HN 0.246 nan 8.210 nan 0.000 0.425 86 F N 2.835 122.802 119.950 0.029 0.000 2.504 86 F HA 0.216 4.752 4.527 0.014 0.000 0.369 86 F C 1.757 177.587 175.800 0.050 0.000 1.082 86 F CA 0.351 58.380 58.000 0.049 0.000 1.216 86 F CB 1.389 40.401 39.000 0.020 0.000 1.108 86 F HN 0.712 nan 8.300 nan 0.000 0.554 87 T N -1.045 113.628 114.554 0.198 0.000 2.990 87 T HA 0.204 4.562 4.350 0.013 0.000 0.249 87 T C 0.256 175.041 174.700 0.142 0.000 1.039 87 T CA -0.155 62.025 62.100 0.134 0.000 1.036 87 T CB 0.202 69.113 68.868 0.072 0.000 0.994 87 T HN 0.444 nan 8.240 nan 0.000 0.489 88 K N 0.482 120.998 120.400 0.194 0.000 2.543 88 K HA 0.607 4.935 4.320 0.013 0.000 0.255 88 K C -2.331 174.416 176.600 0.245 0.000 0.934 88 K CA -0.693 55.698 56.287 0.173 0.000 0.810 88 K CB 2.688 35.261 32.500 0.122 0.000 1.315 88 K HN 0.007 nan 8.250 nan 0.000 0.433 89 V N 3.332 123.371 119.914 0.208 0.000 2.612 89 V HA 0.346 4.474 4.120 0.013 0.000 0.301 89 V C -1.480 174.747 176.094 0.222 0.000 1.059 89 V CA -0.803 61.624 62.300 0.211 0.000 0.886 89 V CB 1.564 33.444 31.823 0.095 0.000 1.007 89 V HN 0.858 nan 8.190 nan 0.000 0.426 90 H N 4.437 123.576 119.070 0.115 0.000 2.589 90 H HA 0.802 5.365 4.556 0.013 0.000 0.351 90 H C -1.491 173.888 175.328 0.085 0.000 1.074 90 H CA -0.460 55.650 56.048 0.104 0.000 1.203 90 H CB 1.710 31.521 29.762 0.081 0.000 1.558 90 H HN 0.575 nan 8.280 nan 0.000 0.522 91 L N 4.855 125.851 121.223 -0.378 0.000 2.341 91 L HA 0.464 4.812 4.340 0.013 0.000 0.278 91 L C -0.441 176.206 176.870 -0.372 0.000 1.005 91 L CA -0.708 53.949 54.840 -0.305 0.000 0.818 91 L CB 1.732 43.652 42.059 -0.232 0.000 1.259 91 L HN 0.523 nan 8.230 nan 0.000 0.418 92 K N 3.012 123.248 120.400 -0.272 0.000 2.213 92 K HA 0.436 4.764 4.320 0.013 0.000 0.270 92 K C -1.516 174.948 176.600 -0.226 0.000 1.002 92 K CA -0.585 55.628 56.287 -0.122 0.000 0.868 92 K CB 1.298 33.775 32.500 -0.039 0.000 1.093 92 K HN 0.289 nan 8.250 nan 0.000 0.454 93 Y N 3.341 123.630 120.300 -0.017 0.000 2.385 93 Y HA 0.334 4.892 4.550 0.014 0.000 0.341 93 Y C 0.092 175.856 175.900 -0.225 0.000 0.965 93 Y CA -0.622 57.453 58.100 -0.042 0.000 1.180 93 Y CB 0.552 39.123 38.460 0.185 0.000 1.139 93 Y HN 0.303 nan 8.280 nan 0.000 0.502 94 I N 5.088 125.491 120.570 -0.279 0.000 2.389 94 I HA 0.387 4.564 4.170 0.013 0.000 0.288 94 I C -1.072 174.877 176.117 -0.279 0.000 0.999 94 I CA -0.582 60.598 61.300 -0.200 0.000 1.129 94 I CB 0.984 38.921 38.000 -0.106 0.000 1.288 94 I HN 0.341 nan 8.210 nan 0.000 0.444 95 F N 4.781 124.804 119.950 0.122 0.000 2.546 95 F HA 0.543 5.078 4.527 0.014 0.000 0.320 95 F C 0.089 175.987 175.800 0.162 0.000 1.076 95 F CA -0.824 57.260 58.000 0.141 0.000 0.928 95 F CB 1.908 41.050 39.000 0.236 0.000 1.189 95 F HN 0.261 nan 8.300 nan 0.000 0.465 96 K N 2.999 123.527 120.400 0.213 0.000 2.413 96 K HA 0.563 4.891 4.320 0.013 0.000 0.257 96 K C -1.947 174.655 176.600 0.004 0.000 0.946 96 K CA -0.359 56.033 56.287 0.175 0.000 0.823 96 K CB 0.947 33.508 32.500 0.102 0.000 1.109 96 K HN 0.534 nan 8.250 nan 0.000 0.427 97 F N 1.628 121.690 119.950 0.187 0.000 2.522 97 F HA 0.273 4.808 4.527 0.013 0.000 0.324 97 F C 0.501 176.342 175.800 0.069 0.000 1.077 97 F CA -0.566 57.501 58.000 0.113 0.000 0.944 97 F CB 1.367 40.409 39.000 0.069 0.000 1.175 97 F HN 0.469 nan 8.300 nan 0.000 0.468 98 D N 1.321 121.861 120.400 0.233 0.000 2.382 98 D HA 0.356 5.004 4.640 0.013 0.000 0.240 98 D C 0.810 177.190 176.300 0.132 0.000 1.146 98 D CA 1.265 55.352 54.000 0.146 0.000 0.897 98 D CB 0.749 41.612 40.800 0.106 0.000 1.197 98 D HN 0.788 nan 8.370 nan 0.000 0.432 99 G N 1.666 110.511 108.800 0.074 0.000 2.582 99 G HA2 -0.308 3.660 3.960 0.013 0.000 0.288 99 G HA3 -0.308 3.660 3.960 0.013 0.000 0.288 99 G C 0.028 174.928 174.900 -0.001 0.000 1.247 99 G CA 0.373 45.490 45.100 0.029 0.000 0.972 99 G HN 0.606 nan 8.290 nan 0.000 0.557 100 E N 2.479 122.646 120.200 -0.054 0.000 2.223 100 E HA 0.551 4.909 4.350 0.013 0.000 0.282 100 E C -1.967 174.500 176.600 -0.222 0.000 1.046 100 E CA -1.634 54.691 56.400 -0.124 0.000 0.857 100 E CB 0.840 30.464 29.700 -0.126 0.000 1.055 100 E HN 0.339 nan 8.360 nan 0.000 0.409 101 P HA 0.088 nan 4.420 nan 0.000 0.268 101 P C -2.434 174.472 177.300 -0.657 0.000 1.205 101 P CA -1.322 61.392 63.100 -0.645 0.000 0.771 101 P CB 0.092 31.311 31.700 -0.801 0.000 0.858 102 P HA 0.145 nan 4.420 nan 0.000 0.237 102 P C 0.377 177.421 177.300 -0.427 0.000 1.788 102 P CA -0.019 62.775 63.100 -0.509 0.000 1.061 102 P CB 0.082 31.502 31.700 -0.467 0.000 1.967 103 K N 0.661 120.845 120.400 -0.360 0.000 2.057 103 K HA -0.178 4.150 4.320 0.013 0.000 0.207 103 K C 1.479 177.998 176.600 -0.137 0.000 1.049 103 K CA 1.540 57.690 56.287 -0.229 0.000 0.931 103 K CB -0.208 32.161 32.500 -0.219 0.000 0.714 103 K HN 0.233 nan 8.250 nan 0.000 0.440 104 D N 1.075 121.392 120.400 -0.138 0.000 2.104 104 D HA -0.150 4.498 4.640 0.013 0.000 0.194 104 D C 1.659 177.892 176.300 -0.111 0.000 0.994 104 D CA 1.490 55.429 54.000 -0.102 0.000 0.830 104 D CB 0.209 40.953 40.800 -0.093 0.000 0.959 104 D HN 0.063 nan 8.370 nan 0.000 0.452 105 K N -0.416 119.898 120.400 -0.142 0.000 2.057 105 K HA -0.054 4.274 4.320 0.013 0.000 0.206 105 K C 2.191 178.696 176.600 -0.157 0.000 1.050 105 K CA 0.723 56.928 56.287 -0.136 0.000 0.935 105 K CB -0.076 32.339 32.500 -0.143 0.000 0.715 105 K HN 0.047 nan 8.250 nan 0.000 0.439 106 V N 2.044 121.829 119.914 -0.215 0.000 2.287 106 V HA -0.266 3.862 4.120 0.013 0.000 0.248 106 V C 1.993 177.978 176.094 -0.182 0.000 1.053 106 V CA 1.842 63.975 62.300 -0.277 0.000 1.027 106 V CB -0.439 31.145 31.823 -0.399 0.000 0.646 106 V HN 0.348 nan 8.190 nan 0.000 0.447 107 E N -0.078 120.057 120.200 -0.107 0.000 2.085 107 E HA -0.302 4.056 4.350 0.013 0.000 0.194 107 E C 2.229 178.779 176.600 -0.084 0.000 0.994 107 E CA 1.540 57.904 56.400 -0.060 0.000 0.801 107 E CB -0.189 29.497 29.700 -0.024 0.000 0.743 107 E HN 0.401 nan 8.360 nan 0.000 0.453 108 K N 1.190 121.533 120.400 -0.094 0.000 2.057 108 K HA -0.126 4.202 4.320 0.013 0.000 0.207 108 K C 1.857 178.378 176.600 -0.132 0.000 1.049 108 K CA 1.485 57.712 56.287 -0.099 0.000 0.931 108 K CB -0.386 32.063 32.500 -0.086 0.000 0.714 108 K HN 0.110 nan 8.250 nan 0.000 0.440 109 A N -0.057 122.682 122.820 -0.135 0.000 1.873 109 A HA -0.086 4.242 4.320 0.013 0.000 0.215 109 A C 2.327 179.797 177.584 -0.191 0.000 1.186 109 A CA 1.834 53.790 52.037 -0.136 0.000 0.616 109 A CB -0.739 18.194 19.000 -0.111 0.000 0.823 109 A HN 0.125 nan 8.150 nan 0.000 0.442 110 V N 0.071 119.843 119.914 -0.236 0.000 2.358 110 V HA -0.282 3.846 4.120 0.013 0.000 0.246 110 V C 2.714 178.581 176.094 -0.378 0.000 1.047 110 V CA 2.181 64.233 62.300 -0.414 0.000 1.035 110 V CB -0.811 30.693 31.823 -0.533 0.000 0.658 110 V HN 0.778 nan 8.190 nan 0.000 0.452 111 Q N -0.247 119.425 119.800 -0.214 0.000 2.084 111 Q HA -0.210 4.138 4.340 0.013 0.000 0.202 111 Q C 2.289 178.149 176.000 -0.235 0.000 0.978 111 Q CA 1.843 57.558 55.803 -0.147 0.000 0.844 111 Q CB -0.153 28.547 28.738 -0.062 0.000 0.898 111 Q HN 0.598 nan 8.270 nan 0.000 0.426 112 L N 0.032 121.073 121.223 -0.302 0.000 2.017 112 L HA -0.195 4.153 4.340 0.013 0.000 0.208 112 L C 2.766 179.218 176.870 -0.697 0.000 1.073 112 L CA 1.440 55.971 54.840 -0.516 0.000 0.745 112 L CB -0.542 41.178 42.059 -0.564 0.000 0.894 112 L HN 0.272 nan 8.230 nan 0.000 0.432 113 S N -1.150 114.265 115.700 -0.474 0.000 2.368 113 S HA -0.209 4.268 4.470 0.013 0.000 0.225 113 S C 2.012 176.502 174.600 -0.184 0.000 1.030 113 S CA 1.262 59.319 58.200 -0.238 0.000 0.999 113 S CB -0.028 63.121 63.200 -0.084 0.000 0.844 113 S HN 0.369 nan 8.310 nan 0.000 0.459 114 Q N -0.141 119.482 119.800 -0.295 0.000 2.096 114 Q HA 0.068 4.416 4.340 0.013 0.000 0.197 114 Q C 1.866 177.784 176.000 -0.137 0.000 0.964 114 Q CA 1.002 56.631 55.803 -0.290 0.000 0.838 114 Q CB -0.104 28.201 28.738 -0.720 0.000 0.906 114 Q HN 0.586 nan 8.270 nan 0.000 0.444 115 E N -0.315 119.805 120.200 -0.134 0.000 2.372 115 E HA 0.034 4.392 4.350 0.013 0.000 0.201 115 E C 1.543 178.110 176.600 -0.055 0.000 0.938 115 E CA 0.311 56.680 56.400 -0.051 0.000 0.944 115 E CB 0.453 30.143 29.700 -0.017 0.000 0.937 115 E HN 0.188 nan 8.360 nan 0.000 0.495 116 K N -0.004 120.320 120.400 -0.127 0.000 2.161 116 K HA 0.000 4.328 4.320 0.013 0.000 0.205 116 K C 1.694 178.349 176.600 0.093 0.000 1.035 116 K CA 0.412 56.657 56.287 -0.071 0.000 0.970 116 K CB 0.105 32.491 32.500 -0.189 0.000 0.866 116 K HN -0.068 nan 8.250 nan 0.000 0.461 117 Y N 0.552 120.840 120.300 -0.021 0.000 2.457 117 Y HA 0.068 4.625 4.550 0.013 0.000 0.292 117 Y C 1.005 176.892 175.900 -0.022 0.000 1.125 117 Y CA -0.694 57.395 58.100 -0.019 0.000 1.254 117 Y CB -0.961 37.488 38.460 -0.018 0.000 1.012 117 Y HN 0.171 nan 8.280 nan 0.000 0.555 118 C N 1.191 120.549 119.300 0.097 0.000 3.899 118 C HA -0.221 4.247 4.460 0.013 0.000 0.297 118 C C 2.087 177.102 174.990 0.042 0.000 1.371 118 C CA 0.478 59.521 59.018 0.041 0.000 2.088 118 C CB -2.756 25.006 27.740 0.037 0.000 1.346 118 C HN 0.518 nan 8.230 nan 0.000 0.658 119 S N -0.710 115.025 115.700 0.058 0.000 2.423 119 S HA -0.070 4.408 4.470 0.013 0.000 0.231 119 S C 1.739 176.339 174.600 -0.001 0.000 1.014 119 S CA 1.634 59.865 58.200 0.050 0.000 0.965 119 S CB 0.149 63.403 63.200 0.090 0.000 0.785 119 S HN 0.710 nan 8.310 nan 0.000 0.495 120 V N 1.290 121.194 119.914 -0.016 0.000 2.581 120 V HA -0.005 4.123 4.120 0.013 0.000 0.240 120 V C 2.441 178.502 176.094 -0.055 0.000 1.054 120 V CA 1.442 63.711 62.300 -0.051 0.000 1.076 120 V CB -0.623 31.167 31.823 -0.055 0.000 0.748 120 V HN 0.610 nan 8.190 nan 0.000 0.474 121 S N 1.450 117.133 115.700 -0.028 0.000 2.453 121 S HA -0.026 4.452 4.470 0.013 0.000 0.231 121 S C 1.967 176.557 174.600 -0.017 0.000 1.005 121 S CA 1.135 59.324 58.200 -0.017 0.000 0.949 121 S CB -0.327 62.879 63.200 0.011 0.000 0.774 121 S HN 0.515 nan 8.310 nan 0.000 0.510 122 A N 1.230 124.042 122.820 -0.014 0.000 2.015 122 A HA 0.238 4.566 4.320 0.013 0.000 0.219 122 A C 2.082 179.647 177.584 -0.032 0.000 1.163 122 A CA 1.137 53.166 52.037 -0.013 0.000 0.646 122 A CB -0.464 18.534 19.000 -0.004 0.000 0.806 122 A HN 0.626 nan 8.150 nan 0.000 0.448 123 I N -1.986 118.553 120.570 -0.051 0.000 3.136 123 I HA 0.157 4.335 4.170 0.013 0.000 0.262 123 I C 0.182 176.246 176.117 -0.089 0.000 1.132 123 I CA -0.019 61.239 61.300 -0.071 0.000 1.450 123 I CB 0.295 38.243 38.000 -0.085 0.000 1.315 123 I HN 0.241 nan 8.210 nan 0.000 0.460 124 L N 2.698 123.850 121.223 -0.119 0.000 2.260 124 L HA 0.277 4.625 4.340 0.013 0.000 0.289 124 L C 0.030 176.826 176.870 -0.125 0.000 1.057 124 L CA -0.110 54.620 54.840 -0.183 0.000 0.811 124 L CB 0.273 42.151 42.059 -0.302 0.000 1.184 124 L HN -0.033 nan 8.230 nan 0.000 0.429 125 K N 4.400 124.754 120.400 -0.076 0.000 2.401 125 K HA 0.302 4.630 4.320 0.013 0.000 0.278 125 K C -0.740 175.875 176.600 0.025 0.000 1.018 125 K CA 0.008 56.292 56.287 -0.006 0.000 0.981 125 K CB 0.554 33.076 32.500 0.037 0.000 0.933 125 K HN 0.701 nan 8.250 nan 0.000 0.477 126 C N 1.985 121.316 119.300 0.052 0.000 3.082 126 C HA 0.183 4.651 4.460 0.013 0.000 0.324 126 C C 1.660 176.705 174.990 0.090 0.000 1.210 126 C CA -0.428 58.655 59.018 0.109 0.000 1.366 126 C CB 1.224 29.015 27.740 0.084 0.000 1.756 126 C HN 0.995 nan 8.230 nan 0.000 0.485 127 S N 2.374 118.136 115.700 0.103 0.000 2.447 127 S HA 0.054 4.532 4.470 0.013 0.000 0.233 127 S C 0.543 175.181 174.600 0.063 0.000 1.006 127 S CA 0.986 59.230 58.200 0.074 0.000 0.957 127 S CB -0.378 62.862 63.200 0.067 0.000 0.773 127 S HN 1.509 nan 8.310 nan 0.000 0.507 128 S N 0.055 115.799 115.700 0.073 0.000 2.600 128 S HA 0.556 5.034 4.470 0.013 0.000 0.300 128 S C -0.759 173.882 174.600 0.069 0.000 1.087 128 S CA -1.055 57.184 58.200 0.065 0.000 0.965 128 S CB 1.560 64.800 63.200 0.067 0.000 1.089 128 S HN 0.326 nan 8.310 nan 0.000 0.496 129 K N 1.351 121.789 120.400 0.064 0.000 2.484 129 K HA 0.179 4.507 4.320 0.013 0.000 0.280 129 K C -0.537 176.121 176.600 0.097 0.000 1.013 129 K CA -0.359 55.971 56.287 0.072 0.000 1.029 129 K CB 0.159 32.699 32.500 0.066 0.000 0.902 129 K HN 0.549 nan 8.250 nan 0.000 0.481 130 V N 4.818 124.792 119.914 0.101 0.000 2.540 130 V HA -0.035 4.093 4.120 0.013 0.000 0.297 130 V C 0.629 176.845 176.094 0.204 0.000 1.024 130 V CA 0.269 62.647 62.300 0.131 0.000 1.105 130 V CB 0.471 32.350 31.823 0.093 0.000 0.938 130 V HN 0.997 nan 8.190 nan 0.000 0.482 131 T N 3.213 117.911 114.554 0.240 0.000 2.950 131 T HA 0.856 5.213 4.350 0.013 0.000 0.288 131 T C -0.815 174.044 174.700 0.266 0.000 1.035 131 T CA -0.683 61.574 62.100 0.262 0.000 1.028 131 T CB 2.028 71.084 68.868 0.312 0.000 1.109 131 T HN 0.746 nan 8.240 nan 0.000 0.514 132 Y N -1.683 118.650 120.300 0.055 0.000 2.656 132 Y HA 0.778 5.335 4.550 0.013 0.000 0.334 132 Y C -1.035 174.897 175.900 0.053 0.000 1.179 132 Y CA -1.280 56.762 58.100 -0.097 0.000 1.050 132 Y CB 1.174 39.712 38.460 0.131 0.000 1.308 132 Y HN 1.065 nan 8.280 nan 0.000 0.456 133 E N 1.557 121.873 120.200 0.194 0.000 2.433 133 E HA 0.726 5.084 4.350 0.013 0.000 0.278 133 E C -1.989 174.785 176.600 0.291 0.000 0.976 133 E CA -1.093 55.427 56.400 0.201 0.000 0.793 133 E CB 2.985 32.815 29.700 0.216 0.000 1.311 133 E HN 0.690 nan 8.360 nan 0.000 0.460 134 I N 1.472 122.165 120.570 0.205 0.000 2.404 134 I HA 0.427 4.604 4.170 0.013 0.000 0.293 134 I C -0.912 175.225 176.117 0.034 0.000 0.992 134 I CA -1.163 60.238 61.300 0.168 0.000 1.149 134 I CB 1.981 40.046 38.000 0.109 0.000 1.315 134 I HN 0.328 nan 8.210 nan 0.000 0.446 135 V N 6.145 126.043 119.914 -0.028 0.000 2.656 135 V HA 0.405 4.533 4.120 0.013 0.000 0.307 135 V C -1.179 174.815 176.094 -0.167 0.000 1.051 135 V CA -0.781 61.496 62.300 -0.037 0.000 0.893 135 V CB 1.853 33.704 31.823 0.047 0.000 0.999 135 V HN 0.389 nan 8.190 nan 0.000 0.426 136 Y N 2.056 122.505 120.300 0.248 0.000 2.335 136 Y HA 0.577 5.135 4.550 0.013 0.000 0.338 136 Y C 0.493 176.501 175.900 0.181 0.000 0.977 136 Y CA -0.607 57.648 58.100 0.258 0.000 1.114 136 Y CB 1.442 40.027 38.460 0.209 0.000 1.182 136 Y HN 0.606 nan 8.280 nan 0.000 0.463 137 E N 2.147 122.533 120.200 0.310 0.000 2.249 137 E HA 0.441 4.798 4.350 0.013 0.000 0.263 137 E C -0.779 175.936 176.600 0.191 0.000 0.950 137 E CA -1.111 55.409 56.400 0.200 0.000 0.827 137 E CB 1.590 31.370 29.700 0.133 0.000 1.220 137 E HN 0.584 nan 8.360 nan 0.000 0.411 138 N N 0.000 118.780 118.700 0.133 0.000 1.763 138 N HA 0.000 4.748 4.740 0.013 0.000 0.220 138 N CA 0.000 53.115 53.050 0.109 0.000 0.885 138 N CB 0.000 38.542 38.487 0.091 0.000 1.341 138 N HN 0.000 nan 8.380 nan 0.000 0.667