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 2fpw_1_A DATA FIRST_RESID 3 DATA SEQUENCE SQKYLFIXRD GTLISEPXXD FQVDRFDKLA FEPGVIPQLL KLQKAGYKLV DATA SEQUENCE MITNQDGLGT QSFPQADFDG PHNLMMQIFT SQGVQFDEVL ICPHLPADEC DATA SEQUENCE DCRKPKVKLV ERYLXXXXMD RANSYVIGDR ATDIQLAENM GINGLRYDRE DATA SEQUENCE TLNWPMIGEQ LT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.017 0.000 1.055 3 S CA 0.000 58.232 58.200 0.053 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 Q N 2.671 122.485 119.800 0.023 0.000 2.293 4 Q HA 0.453 4.809 4.340 0.026 0.000 0.251 4 Q C -0.638 175.252 176.000 -0.184 0.000 0.930 4 Q CA 0.112 55.820 55.803 -0.158 0.000 0.893 4 Q CB 0.743 29.295 28.738 -0.310 0.000 1.215 4 Q HN 0.648 nan 8.270 nan 0.000 0.425 5 K N 3.358 123.598 120.400 -0.267 0.000 2.297 5 K HA 0.207 4.543 4.320 0.026 0.000 0.286 5 K C -1.070 175.413 176.600 -0.195 0.000 1.053 5 K CA -0.072 56.128 56.287 -0.144 0.000 0.940 5 K CB 0.544 32.844 32.500 -0.333 0.000 1.019 5 K HN 0.524 nan 8.250 nan 0.000 0.475 6 Y N 1.822 122.217 120.300 0.157 0.000 2.485 6 Y HA 0.382 4.948 4.550 0.027 0.000 0.345 6 Y C -0.145 175.764 175.900 0.014 0.000 0.998 6 Y CA -0.971 57.105 58.100 -0.039 0.000 1.059 6 Y CB 1.486 39.720 38.460 -0.377 0.000 1.234 6 Y HN 0.256 nan 8.280 nan 0.000 0.461 7 L N 3.991 125.234 121.223 0.032 0.000 2.319 7 L HA 0.448 4.804 4.340 0.026 0.000 0.281 7 L C -1.371 175.399 176.870 -0.167 0.000 1.005 7 L CA -0.506 54.357 54.840 0.039 0.000 0.828 7 L CB 0.822 42.898 42.059 0.028 0.000 1.227 7 L HN 0.510 nan 8.230 nan 0.000 0.415 8 F N 4.397 124.416 119.950 0.115 0.000 2.350 8 F HA 0.488 5.030 4.527 0.025 0.000 0.365 8 F C 0.471 176.318 175.800 0.078 0.000 1.122 8 F CA -0.208 57.817 58.000 0.042 0.000 1.139 8 F CB 0.569 39.548 39.000 -0.035 0.000 1.220 8 F HN 0.257 nan 8.300 nan 0.000 0.499 12 D N 0.995 121.436 120.400 0.069 0.000 2.382 12 D HA 0.327 4.983 4.640 0.026 0.000 0.259 12 D C 0.822 177.174 176.300 0.087 0.000 1.224 12 D CA 1.894 55.944 54.000 0.084 0.000 0.894 12 D CB 1.055 41.924 40.800 0.114 0.000 1.127 12 D HN 0.695 nan 8.370 nan 0.000 0.487 13 G N 2.037 110.890 108.800 0.089 0.000 2.176 13 G HA2 -0.323 3.653 3.960 0.026 0.000 0.253 13 G HA3 -0.323 3.653 3.960 0.026 0.000 0.253 13 G C 1.094 176.058 174.900 0.107 0.000 0.979 13 G CA 0.688 45.865 45.100 0.128 0.000 0.641 13 G HN 0.545 nan 8.290 nan 0.000 0.530 14 T N -0.495 114.045 114.554 -0.022 0.000 3.174 14 T HA 0.332 4.698 4.350 0.026 0.000 0.252 14 T C 2.309 176.930 174.700 -0.131 0.000 0.984 14 T CA 0.844 62.767 62.100 -0.294 0.000 1.113 14 T CB 0.054 68.840 68.868 -0.137 0.000 1.088 14 T HN 0.135 nan 8.240 nan 0.000 0.442 15 L N 1.097 122.328 121.223 0.014 0.000 2.168 15 L HA 0.427 4.783 4.340 0.026 0.000 0.203 15 L C 0.839 177.661 176.870 -0.080 0.000 1.078 15 L CA 0.611 55.473 54.840 0.036 0.000 0.780 15 L CB 0.006 42.066 42.059 0.000 0.000 0.939 15 L HN 0.351 nan 8.230 nan 0.000 0.451 16 I N -5.201 115.315 120.570 -0.091 0.000 3.108 16 I HA 0.443 4.629 4.170 0.026 0.000 0.312 16 I C -0.198 175.931 176.117 0.019 0.000 1.095 16 I CA -0.812 60.423 61.300 -0.109 0.000 1.000 16 I CB 1.876 39.769 38.000 -0.179 0.000 1.229 16 I HN -0.292 nan 8.210 nan 0.000 0.454 17 S N 1.427 117.160 115.700 0.055 0.000 2.562 17 S HA 0.097 4.583 4.470 0.026 0.000 0.281 17 S C -0.180 174.461 174.600 0.068 0.000 1.333 17 S CA -0.308 57.942 58.200 0.083 0.000 1.052 17 S CB 0.436 63.686 63.200 0.083 0.000 0.884 17 S HN 0.653 nan 8.310 nan 0.000 0.506 18 E N 2.490 122.741 120.200 0.085 0.000 2.146 18 E HA 0.310 4.676 4.350 0.026 0.000 0.282 18 E C -2.158 174.456 176.600 0.024 0.000 0.989 18 E CA -1.950 54.501 56.400 0.084 0.000 0.799 18 E CB 0.470 30.262 29.700 0.154 0.000 1.088 18 E HN 0.304 nan 8.360 nan 0.000 0.397 23 F N 0.889 120.793 119.950 -0.077 0.000 3.069 23 F HA -0.254 4.287 4.527 0.024 0.000 0.285 23 F C 0.179 175.904 175.800 -0.126 0.000 0.827 23 F CA 1.389 59.345 58.000 -0.073 0.000 1.108 23 F CB -2.343 36.627 39.000 -0.050 0.000 1.252 23 F HN 0.467 nan 8.300 nan 0.000 0.483 24 Q N -1.435 118.302 119.800 -0.106 0.000 2.305 24 Q HA 0.692 5.047 4.340 0.026 0.000 0.271 24 Q C -0.953 174.935 176.000 -0.187 0.000 1.046 24 Q CA -1.155 54.485 55.803 -0.273 0.000 0.798 24 Q CB 2.709 30.945 28.738 -0.837 0.000 1.286 24 Q HN 0.028 nan 8.270 nan 0.000 0.435 25 V N 3.719 123.612 119.914 -0.035 0.000 2.223 25 V HA 0.054 4.190 4.120 0.026 0.000 0.249 25 V C -0.164 175.979 176.094 0.082 0.000 1.233 25 V CA 0.057 62.369 62.300 0.019 0.000 1.131 25 V CB -0.417 31.431 31.823 0.043 0.000 1.298 25 V HN 0.895 nan 8.190 nan 0.000 0.498 26 D N 2.332 122.750 120.400 0.030 0.000 2.440 26 D HA 0.124 4.779 4.640 0.026 0.000 0.216 26 D C 0.563 176.876 176.300 0.021 0.000 1.150 26 D CA -0.235 53.854 54.000 0.148 0.000 0.832 26 D CB 0.508 41.395 40.800 0.145 0.000 0.992 26 D HN 0.434 nan 8.370 nan 0.000 0.502 27 R N -0.674 119.801 120.500 -0.041 0.000 2.698 27 R HA 0.329 4.685 4.340 0.026 0.000 0.275 27 R C -0.146 176.120 176.300 -0.057 0.000 1.001 27 R CA -0.796 55.275 56.100 -0.048 0.000 0.896 27 R CB 1.069 31.381 30.300 0.020 0.000 1.218 27 R HN -0.201 nan 8.270 nan 0.000 0.462 28 F N 1.478 121.445 119.950 0.028 0.000 2.161 28 F HA -0.222 4.322 4.527 0.028 0.000 0.300 28 F C 2.102 177.912 175.800 0.017 0.000 1.089 28 F CA 1.941 59.952 58.000 0.018 0.000 1.282 28 F CB -0.079 38.927 39.000 0.011 0.000 1.010 28 F HN 0.636 nan 8.300 nan 0.000 0.485 29 D N -0.304 120.213 120.400 0.195 0.000 2.378 29 D HA -0.108 4.548 4.640 0.026 0.000 0.227 29 D C 1.106 177.448 176.300 0.071 0.000 1.012 29 D CA 0.685 54.752 54.000 0.111 0.000 0.905 29 D CB -0.690 40.158 40.800 0.080 0.000 0.895 29 D HN 0.250 nan 8.370 nan 0.000 0.532 30 K N -0.644 119.793 120.400 0.061 0.000 2.358 30 K HA 0.180 4.516 4.320 0.026 0.000 0.197 30 K C 0.071 176.699 176.600 0.046 0.000 1.025 30 K CA -0.572 55.734 56.287 0.032 0.000 1.104 30 K CB 0.638 33.139 32.500 0.001 0.000 0.855 30 K HN 0.062 nan 8.250 nan 0.000 0.531 31 L N 1.447 122.716 121.223 0.078 0.000 2.319 31 L HA 0.384 4.740 4.340 0.026 0.000 0.280 31 L C -0.858 176.093 176.870 0.134 0.000 1.099 31 L CA -0.004 54.898 54.840 0.103 0.000 0.828 31 L CB 0.778 42.921 42.059 0.141 0.000 1.150 31 L HN 0.059 nan 8.230 nan 0.000 0.442 32 A N 4.425 127.335 122.820 0.150 0.000 2.517 32 A HA 0.635 4.971 4.320 0.026 0.000 0.297 32 A C -1.332 176.403 177.584 0.251 0.000 1.050 32 A CA -0.524 51.630 52.037 0.195 0.000 0.694 32 A CB 0.567 19.640 19.000 0.123 0.000 1.277 32 A HN 0.457 nan 8.150 nan 0.000 0.400 33 F N 1.496 121.443 119.950 -0.006 0.000 2.375 33 F HA 0.377 4.919 4.527 0.025 0.000 0.333 33 F C 1.097 176.937 175.800 0.067 0.000 1.104 33 F CA -0.014 57.983 58.000 -0.004 0.000 1.149 33 F CB 1.003 39.948 39.000 -0.092 0.000 1.190 33 F HN 0.514 nan 8.300 nan 0.000 0.533 34 E N 3.224 123.549 120.200 0.207 0.000 2.383 34 E HA 0.164 4.530 4.350 0.026 0.000 0.264 34 E C -2.282 174.510 176.600 0.321 0.000 1.050 34 E CA -1.788 54.785 56.400 0.288 0.000 0.896 34 E CB 0.246 30.163 29.700 0.360 0.000 0.982 34 E HN 0.189 nan 8.360 nan 0.000 0.424 35 P HA 0.030 nan 4.420 nan 0.000 0.264 35 P C 0.598 178.075 177.300 0.294 0.000 1.193 35 P CA 0.715 63.968 63.100 0.255 0.000 0.763 35 P CB 0.389 32.218 31.700 0.214 0.000 0.810 36 G N 2.101 111.016 108.800 0.191 0.000 2.168 36 G HA2 -0.330 3.646 3.960 0.026 0.000 0.263 36 G HA3 -0.330 3.646 3.960 0.026 0.000 0.263 36 G C 1.001 175.945 174.900 0.073 0.000 0.977 36 G CA 0.245 45.439 45.100 0.157 0.000 0.659 36 G HN 0.516 nan 8.290 nan 0.000 0.533 37 V N 0.431 120.328 119.914 -0.028 0.000 2.407 37 V HA -0.106 4.030 4.120 0.026 0.000 0.248 37 V C 2.591 178.555 176.094 -0.218 0.000 1.055 37 V CA 2.644 64.657 62.300 -0.478 0.000 1.049 37 V CB -0.292 31.284 31.823 -0.412 0.000 0.662 37 V HN 0.579 nan 8.190 nan 0.000 0.455 38 I N 1.025 121.616 120.570 0.035 0.000 2.110 38 I HA -0.081 4.105 4.170 0.026 0.000 0.236 38 I C 0.081 176.197 176.117 -0.001 0.000 1.068 38 I CA 1.743 63.093 61.300 0.084 0.000 1.333 38 I CB -1.707 36.335 38.000 0.069 0.000 1.054 38 I HN 0.340 nan 8.210 nan 0.000 0.402 39 P HA -0.180 nan 4.420 nan 0.000 0.216 39 P C 1.313 178.607 177.300 -0.010 0.000 1.150 39 P CA 1.507 64.607 63.100 -0.001 0.000 0.837 39 P CB -0.136 31.573 31.700 0.015 0.000 0.786 40 Q N -0.242 119.547 119.800 -0.017 0.000 2.083 40 Q HA -0.005 4.351 4.340 0.026 0.000 0.198 40 Q C 2.548 178.502 176.000 -0.076 0.000 0.969 40 Q CA 0.991 56.796 55.803 0.004 0.000 0.838 40 Q CB -0.996 27.820 28.738 0.131 0.000 0.900 40 Q HN 0.369 nan 8.270 nan 0.000 0.436 41 L N 0.200 121.295 121.223 -0.214 0.000 2.093 41 L HA -0.151 4.205 4.340 0.026 0.000 0.208 41 L C 2.395 179.176 176.870 -0.149 0.000 1.085 41 L CA 0.684 55.373 54.840 -0.252 0.000 0.755 41 L CB -0.473 41.348 42.059 -0.397 0.000 0.904 41 L HN 0.177 nan 8.230 nan 0.000 0.435 42 L N -0.083 121.083 121.223 -0.095 0.000 2.042 42 L HA -0.263 4.093 4.340 0.026 0.000 0.210 42 L C 2.714 179.565 176.870 -0.032 0.000 1.076 42 L CA 1.430 56.235 54.840 -0.058 0.000 0.749 42 L CB -0.514 41.526 42.059 -0.031 0.000 0.893 42 L HN 0.267 nan 8.230 nan 0.000 0.432 43 K N 0.613 121.003 120.400 -0.016 0.000 2.057 43 K HA -0.187 4.149 4.320 0.026 0.000 0.207 43 K C 2.147 178.767 176.600 0.034 0.000 1.049 43 K CA 1.346 57.640 56.287 0.012 0.000 0.931 43 K CB -0.071 32.443 32.500 0.024 0.000 0.714 43 K HN 0.216 nan 8.250 nan 0.000 0.440 44 L N 0.762 121.999 121.223 0.022 0.000 2.056 44 L HA -0.184 4.171 4.340 0.026 0.000 0.207 44 L C 2.663 179.620 176.870 0.144 0.000 1.078 44 L CA 1.267 56.156 54.840 0.082 0.000 0.749 44 L CB -0.362 41.667 42.059 -0.050 0.000 0.901 44 L HN 0.289 nan 8.230 nan 0.000 0.433 45 Q N 0.006 119.820 119.800 0.023 0.000 2.096 45 Q HA -0.248 4.108 4.340 0.026 0.000 0.204 45 Q C 2.209 178.209 176.000 -0.000 0.000 0.982 45 Q CA 1.516 57.314 55.803 -0.008 0.000 0.850 45 Q CB -0.070 28.625 28.738 -0.071 0.000 0.901 45 Q HN 0.423 nan 8.270 nan 0.000 0.422 46 K N -0.014 120.389 120.400 0.006 0.000 2.209 46 K HA -0.072 4.264 4.320 0.026 0.000 0.204 46 K C 1.691 178.294 176.600 0.005 0.000 1.048 46 K CA 1.005 57.292 56.287 0.000 0.000 0.940 46 K CB 0.016 32.518 32.500 0.003 0.000 0.729 46 K HN 0.102 nan 8.250 nan 0.000 0.451 47 A N 0.068 122.913 122.820 0.043 0.000 2.238 47 A HA 0.194 4.530 4.320 0.026 0.000 0.208 47 A C 1.242 178.777 177.584 -0.082 0.000 1.177 47 A CA 0.823 52.880 52.037 0.033 0.000 0.804 47 A CB -0.153 18.935 19.000 0.147 0.000 0.823 47 A HN 0.407 nan 8.150 nan 0.000 0.482 48 G N -2.404 106.343 108.800 -0.088 0.000 2.159 48 G HA2 -0.250 3.726 3.960 0.026 0.000 0.227 48 G HA3 -0.250 3.726 3.960 0.026 0.000 0.227 48 G C -0.102 174.632 174.900 -0.277 0.000 0.986 48 G CA 0.018 45.005 45.100 -0.188 0.000 0.651 48 G HN 0.383 nan 8.290 nan 0.000 0.523 49 Y N 1.339 121.583 120.300 -0.092 0.000 2.319 49 Y HA 0.554 5.120 4.550 0.027 0.000 0.328 49 Y C 0.995 176.793 175.900 -0.171 0.000 1.133 49 Y CA -0.201 57.827 58.100 -0.119 0.000 1.265 49 Y CB 0.834 39.254 38.460 -0.066 0.000 1.218 49 Y HN -0.126 nan 8.280 nan 0.000 0.508 50 K N 4.055 124.390 120.400 -0.109 0.000 2.110 50 K HA 0.513 4.849 4.320 0.026 0.000 0.263 50 K C -0.916 175.666 176.600 -0.030 0.000 0.975 50 K CA -0.571 55.644 56.287 -0.120 0.000 0.895 50 K CB 1.486 33.846 32.500 -0.233 0.000 1.060 50 K HN 0.624 nan 8.250 nan 0.000 0.448 51 L N 1.655 122.840 121.223 -0.062 0.000 2.322 51 L HA 0.545 4.900 4.340 0.026 0.000 0.281 51 L C -0.421 176.482 176.870 0.056 0.000 1.014 51 L CA -1.232 53.557 54.840 -0.085 0.000 0.815 51 L CB 1.691 43.515 42.059 -0.392 0.000 1.247 51 L HN 0.068 nan 8.230 nan 0.000 0.421 52 V N 3.694 123.620 119.914 0.020 0.000 2.525 52 V HA 0.372 4.507 4.120 0.026 0.000 0.299 52 V C -0.126 176.043 176.094 0.126 0.000 1.034 52 V CA -0.379 61.943 62.300 0.037 0.000 0.863 52 V CB 2.069 33.697 31.823 -0.325 0.000 0.999 52 V HN 0.781 nan 8.190 nan 0.000 0.423 53 M N 5.680 125.341 119.600 0.101 0.000 2.180 53 M HA 0.622 5.118 4.480 0.026 0.000 0.358 53 M C -1.113 175.200 176.300 0.022 0.000 1.233 53 M CA -0.295 54.966 55.300 -0.065 0.000 1.114 53 M CB 0.934 33.286 32.600 -0.413 0.000 1.594 53 M HN 0.730 nan 8.290 nan 0.000 0.467 54 I N 4.151 124.749 120.570 0.047 0.000 2.512 54 I HA 0.428 4.614 4.170 0.026 0.000 0.287 54 I C -1.394 174.746 176.117 0.039 0.000 1.069 54 I CA 0.033 61.368 61.300 0.059 0.000 1.056 54 I CB 2.041 40.099 38.000 0.098 0.000 1.229 54 I HN 0.697 nan 8.210 nan 0.000 0.429 55 T N 5.275 119.842 114.554 0.023 0.000 2.971 55 T HA 0.456 4.822 4.350 0.026 0.000 0.304 55 T C -1.121 173.584 174.700 0.007 0.000 1.038 55 T CA -0.666 61.449 62.100 0.026 0.000 1.007 55 T CB 0.959 69.854 68.868 0.046 0.000 1.055 55 T HN 0.547 nan 8.240 nan 0.000 0.451 56 N N 4.295 123.007 118.700 0.019 0.000 2.422 56 N HA 0.301 5.057 4.740 0.026 0.000 0.264 56 N C -0.538 174.991 175.510 0.031 0.000 1.063 56 N CA -0.301 52.756 53.050 0.012 0.000 0.959 56 N CB 1.189 39.685 38.487 0.015 0.000 1.087 56 N HN 0.520 nan 8.380 nan 0.000 0.483 57 Q N 1.551 121.351 119.800 -0.000 0.000 2.788 57 Q HA 0.174 4.530 4.340 0.026 0.000 0.261 57 Q C -1.070 174.986 176.000 0.094 0.000 1.029 57 Q CA -0.661 55.186 55.803 0.073 0.000 0.848 57 Q CB 0.354 29.044 28.738 -0.079 0.000 1.185 57 Q HN 0.414 nan 8.270 nan 0.000 0.482 58 D N 1.155 121.617 120.400 0.104 0.000 2.661 58 D HA 0.074 4.730 4.640 0.026 0.000 0.244 58 D C 1.294 177.682 176.300 0.148 0.000 1.196 58 D CA 1.526 55.578 54.000 0.086 0.000 0.881 58 D CB 0.154 40.986 40.800 0.054 0.000 1.141 58 D HN 0.736 nan 8.370 nan 0.000 0.530 59 G N 2.041 110.890 108.800 0.081 0.000 2.160 59 G HA2 -0.298 3.678 3.960 0.026 0.000 0.251 59 G HA3 -0.298 3.678 3.960 0.026 0.000 0.251 59 G C 0.236 175.183 174.900 0.077 0.000 1.008 59 G CA -0.169 44.980 45.100 0.082 0.000 0.724 59 G HN 0.548 nan 8.290 nan 0.000 0.514 60 L N 0.357 121.550 121.223 -0.050 0.000 2.534 60 L HA 0.498 4.854 4.340 0.026 0.000 0.271 60 L C 1.505 178.195 176.870 -0.300 0.000 1.178 60 L CA 1.842 56.456 54.840 -0.376 0.000 0.907 60 L CB 0.335 42.019 42.059 -0.624 0.000 1.164 60 L HN 1.482 nan 8.230 nan 0.000 0.482 61 G N 1.819 110.458 108.800 -0.267 0.000 2.218 61 G HA2 -0.233 3.743 3.960 0.026 0.000 0.216 61 G HA3 -0.233 3.743 3.960 0.026 0.000 0.216 61 G C 0.344 175.203 174.900 -0.069 0.000 0.994 61 G CA 0.224 45.227 45.100 -0.162 0.000 0.637 61 G HN 1.002 nan 8.290 nan 0.000 0.505 62 T N -2.194 112.348 114.554 -0.020 0.000 2.862 62 T HA 0.569 4.935 4.350 0.026 0.000 0.276 62 T C 1.314 176.043 174.700 0.048 0.000 0.974 62 T CA 0.708 62.821 62.100 0.021 0.000 0.966 62 T CB 1.762 70.654 68.868 0.041 0.000 1.072 62 T HN 0.333 nan 8.240 nan 0.000 0.538 63 Q N 0.261 120.087 119.800 0.044 0.000 2.173 63 Q HA -0.163 4.193 4.340 0.026 0.000 0.208 63 Q C 2.005 178.049 176.000 0.074 0.000 0.989 63 Q CA 2.107 57.939 55.803 0.049 0.000 0.872 63 Q CB -0.498 28.262 28.738 0.036 0.000 0.909 63 Q HN 0.720 nan 8.270 nan 0.000 0.420 64 S N -0.909 114.844 115.700 0.088 0.000 2.527 64 S HA 0.058 4.544 4.470 0.026 0.000 0.222 64 S C -0.294 174.421 174.600 0.191 0.000 0.985 64 S CA 0.053 58.313 58.200 0.100 0.000 0.921 64 S CB 0.219 63.461 63.200 0.070 0.000 0.772 64 S HN 0.413 nan 8.310 nan 0.000 0.529 65 F N 2.065 122.018 119.950 0.005 0.000 2.824 65 F HA 0.410 4.944 4.527 0.013 0.000 0.368 65 F C -3.182 172.618 175.800 -0.000 0.000 1.398 65 F CA -3.185 54.820 58.000 0.008 0.000 1.142 65 F CB 0.461 39.462 39.000 0.002 0.000 1.997 65 F HN -0.143 nan 8.300 nan 0.000 0.598 66 P HA 0.026 nan 4.420 nan 0.000 0.266 66 P C 0.785 178.008 177.300 -0.129 0.000 1.195 66 P CA 0.438 63.533 63.100 -0.008 0.000 0.768 66 P CB 0.871 32.596 31.700 0.041 0.000 0.838 67 Q N 4.236 123.941 119.800 -0.158 0.000 2.112 67 Q HA -0.244 4.112 4.340 0.026 0.000 0.206 67 Q C 1.911 177.884 176.000 -0.045 0.000 0.987 67 Q CA 2.625 58.327 55.803 -0.168 0.000 0.858 67 Q CB -1.134 27.527 28.738 -0.127 0.000 0.905 67 Q HN 0.525 nan 8.270 nan 0.000 0.420 68 A N 0.072 122.882 122.820 -0.017 0.000 1.972 68 A HA -0.176 4.160 4.320 0.026 0.000 0.219 68 A C 1.686 179.277 177.584 0.011 0.000 1.169 68 A CA 1.712 53.756 52.037 0.013 0.000 0.635 68 A CB -0.591 18.421 19.000 0.020 0.000 0.810 68 A HN 0.469 nan 8.150 nan 0.000 0.446 69 D N -1.216 119.204 120.400 0.033 0.000 2.144 69 D HA -0.089 4.567 4.640 0.026 0.000 0.200 69 D C 1.530 177.884 176.300 0.089 0.000 0.978 69 D CA 1.072 55.114 54.000 0.071 0.000 0.833 69 D CB -0.377 40.540 40.800 0.195 0.000 0.961 69 D HN 0.532 nan 8.370 nan 0.000 0.470 70 F N 1.499 121.383 119.950 -0.111 0.000 2.163 70 F HA -0.108 4.428 4.527 0.016 0.000 0.297 70 F C 1.649 177.398 175.800 -0.085 0.000 1.094 70 F CA 1.057 58.977 58.000 -0.133 0.000 1.290 70 F CB 0.104 38.791 39.000 -0.522 0.000 1.017 70 F HN -0.247 nan 8.300 nan 0.000 0.483 71 D N 0.502 120.899 120.400 -0.006 0.000 2.123 71 D HA -0.130 4.526 4.640 0.026 0.000 0.196 71 D C 2.460 178.686 176.300 -0.123 0.000 0.992 71 D CA 1.503 55.488 54.000 -0.025 0.000 0.833 71 D CB -1.076 39.761 40.800 0.062 0.000 0.954 71 D HN 0.449 nan 8.370 nan 0.000 0.455 72 G N 1.516 110.194 108.800 -0.203 0.000 2.552 72 G HA2 -0.213 3.762 3.960 0.026 0.000 0.216 72 G HA3 -0.213 3.762 3.960 0.026 0.000 0.216 72 G C -0.762 173.889 174.900 -0.414 0.000 1.240 72 G CA 0.886 45.794 45.100 -0.321 0.000 0.796 72 G HN 0.293 nan 8.290 nan 0.000 0.568 73 P HA -0.083 nan 4.420 nan 0.000 0.216 73 P C 1.377 178.568 177.300 -0.182 0.000 1.150 73 P CA 1.518 64.415 63.100 -0.338 0.000 0.837 73 P CB -0.118 31.391 31.700 -0.319 0.000 0.786 74 H N -0.436 118.368 119.070 -0.443 0.000 2.326 74 H HA -0.061 4.510 4.556 0.026 0.000 0.301 74 H C 1.767 176.992 175.328 -0.171 0.000 1.081 74 H CA 1.779 57.559 56.048 -0.447 0.000 1.334 74 H CB -0.500 28.674 29.762 -0.981 0.000 1.385 74 H HN -0.075 nan 8.280 nan 0.000 0.504 75 N N 0.170 118.800 118.700 -0.117 0.000 2.166 75 N HA -0.129 4.627 4.740 0.026 0.000 0.186 75 N C 1.944 177.446 175.510 -0.014 0.000 1.019 75 N CA 1.029 54.052 53.050 -0.046 0.000 0.856 75 N CB -0.450 38.066 38.487 0.048 0.000 0.993 75 N HN 0.326 nan 8.380 nan 0.000 0.426 76 L N 1.014 122.268 121.223 0.052 0.000 2.027 76 L HA 0.013 4.369 4.340 0.026 0.000 0.206 76 L C 2.219 179.130 176.870 0.069 0.000 1.074 76 L CA 1.412 56.311 54.840 0.099 0.000 0.745 76 L CB -0.749 41.451 42.059 0.235 0.000 0.898 76 L HN 0.169 nan 8.230 nan 0.000 0.433 77 M N -1.545 118.087 119.600 0.053 0.000 2.082 77 M HA -0.288 4.208 4.480 0.026 0.000 0.258 77 M C 2.090 178.472 176.300 0.136 0.000 1.069 77 M CA 2.006 57.378 55.300 0.120 0.000 1.102 77 M CB -0.077 32.502 32.600 -0.036 0.000 1.336 77 M HN 0.301 nan 8.290 nan 0.000 0.404 78 M N -0.071 119.523 119.600 -0.010 0.000 2.159 78 M HA -0.217 4.279 4.480 0.026 0.000 0.263 78 M C 2.145 178.525 176.300 0.133 0.000 1.063 78 M CA 1.584 56.931 55.300 0.079 0.000 1.110 78 M CB -1.771 30.778 32.600 -0.085 0.000 1.374 78 M HN 0.446 nan 8.290 nan 0.000 0.411 79 Q N 0.964 120.804 119.800 0.067 0.000 2.061 79 Q HA -0.157 4.199 4.340 0.026 0.000 0.204 79 Q C 2.015 178.040 176.000 0.040 0.000 0.984 79 Q CA 1.784 57.617 55.803 0.050 0.000 0.846 79 Q CB -0.423 28.328 28.738 0.022 0.000 0.902 79 Q HN 0.564 nan 8.270 nan 0.000 0.421 80 I N -0.100 120.474 120.570 0.007 0.000 2.142 80 I HA -0.267 3.919 4.170 0.026 0.000 0.240 80 I C 2.168 178.270 176.117 -0.024 0.000 1.078 80 I CA 1.009 62.245 61.300 -0.106 0.000 1.343 80 I CB -0.434 37.369 38.000 -0.329 0.000 1.046 80 I HN 0.069 nan 8.210 nan 0.000 0.405 81 F N 0.963 121.016 119.950 0.172 0.000 2.095 81 F HA -0.249 4.293 4.527 0.025 0.000 0.298 81 F C 2.773 178.615 175.800 0.070 0.000 1.104 81 F CA 1.860 59.958 58.000 0.163 0.000 1.232 81 F CB -1.361 37.801 39.000 0.271 0.000 0.987 81 F HN -0.003 nan 8.300 nan 0.000 0.475 82 T N -0.604 114.110 114.554 0.267 0.000 2.708 82 T HA -0.178 4.188 4.350 0.026 0.000 0.266 82 T C 2.268 177.016 174.700 0.081 0.000 1.037 82 T CA 1.758 63.947 62.100 0.148 0.000 1.146 82 T CB -0.613 68.330 68.868 0.125 0.000 0.865 82 T HN 0.391 nan 8.240 nan 0.000 0.435 83 S N 1.396 117.130 115.700 0.057 0.000 2.419 83 S HA -0.110 4.376 4.470 0.026 0.000 0.233 83 S C 1.772 176.378 174.600 0.009 0.000 1.016 83 S CA 0.668 58.879 58.200 0.018 0.000 0.974 83 S CB -0.318 62.877 63.200 -0.008 0.000 0.786 83 S HN 0.316 nan 8.310 nan 0.000 0.492 84 Q N 0.633 120.446 119.800 0.023 0.000 2.360 84 Q HA 0.318 4.674 4.340 0.026 0.000 0.202 84 Q C 1.459 177.474 176.000 0.024 0.000 0.915 84 Q CA 0.667 56.477 55.803 0.013 0.000 0.943 84 Q CB 0.017 28.754 28.738 -0.002 0.000 1.064 84 Q HN 0.807 nan 8.270 nan 0.000 0.511 85 G N -0.135 108.684 108.800 0.031 0.000 2.176 85 G HA2 -0.228 3.748 3.960 0.026 0.000 0.232 85 G HA3 -0.228 3.748 3.960 0.026 0.000 0.232 85 G C 0.037 174.925 174.900 -0.019 0.000 0.986 85 G CA 0.099 45.203 45.100 0.006 0.000 0.643 85 G HN 0.207 nan 8.290 nan 0.000 0.522 86 V N 2.450 122.369 119.914 0.008 0.000 2.432 86 V HA 0.513 4.649 4.120 0.026 0.000 0.271 86 V C 0.054 176.037 176.094 -0.185 0.000 1.046 86 V CA -0.195 62.034 62.300 -0.118 0.000 0.945 86 V CB 1.517 33.312 31.823 -0.047 0.000 0.992 86 V HN 0.357 nan 8.190 nan 0.000 0.471 87 Q N 4.343 123.954 119.800 -0.316 0.000 2.333 87 Q HA 0.524 4.880 4.340 0.026 0.000 0.267 87 Q C -1.237 174.516 176.000 -0.412 0.000 1.012 87 Q CA -0.376 55.295 55.803 -0.220 0.000 0.824 87 Q CB 2.562 31.245 28.738 -0.092 0.000 1.290 87 Q HN 0.598 nan 8.270 nan 0.000 0.449 88 F N 1.446 121.366 119.950 -0.050 0.000 2.404 88 F HA 0.181 4.726 4.527 0.029 0.000 0.354 88 F C 1.206 177.016 175.800 0.017 0.000 1.122 88 F CA -0.563 57.411 58.000 -0.044 0.000 1.080 88 F CB 1.189 40.149 39.000 -0.066 0.000 1.131 88 F HN 0.426 nan 8.300 nan 0.000 0.471 89 D N 1.350 121.861 120.400 0.185 0.000 2.144 89 D HA -0.099 4.556 4.640 0.026 0.000 0.199 89 D C 0.145 176.561 176.300 0.194 0.000 0.984 89 D CA 1.651 55.759 54.000 0.180 0.000 0.834 89 D CB 0.254 41.191 40.800 0.229 0.000 0.955 89 D HN 0.582 nan 8.370 nan 0.000 0.465 90 E N -1.048 119.280 120.200 0.213 0.000 2.383 90 E HA 0.447 4.813 4.350 0.026 0.000 0.275 90 E C -1.343 175.349 176.600 0.153 0.000 0.918 90 E CA -0.681 55.828 56.400 0.182 0.000 0.764 90 E CB 3.249 33.075 29.700 0.209 0.000 1.252 90 E HN -0.313 nan 8.360 nan 0.000 0.449 91 V N 3.034 123.017 119.914 0.114 0.000 2.350 91 V HA 0.325 4.461 4.120 0.026 0.000 0.285 91 V C -0.532 175.598 176.094 0.060 0.000 1.014 91 V CA -0.545 61.794 62.300 0.065 0.000 0.831 91 V CB 0.684 32.564 31.823 0.095 0.000 1.000 91 V HN 0.442 nan 8.190 nan 0.000 0.433 92 L N 6.640 127.895 121.223 0.053 0.000 2.272 92 L HA 0.640 4.995 4.340 0.026 0.000 0.289 92 L C -0.567 176.305 176.870 0.003 0.000 1.032 92 L CA -0.246 54.622 54.840 0.046 0.000 0.810 92 L CB 1.405 43.517 42.059 0.088 0.000 1.205 92 L HN 0.467 nan 8.230 nan 0.000 0.422 93 I N 2.801 123.349 120.570 -0.037 0.000 2.465 93 I HA 0.275 4.461 4.170 0.026 0.000 0.291 93 I C -0.497 175.560 176.117 -0.100 0.000 1.014 93 I CA -0.512 60.730 61.300 -0.098 0.000 1.093 93 I CB 2.301 40.180 38.000 -0.203 0.000 1.267 93 I HN 0.583 nan 8.210 nan 0.000 0.431 94 C N 8.836 128.085 119.300 -0.085 0.000 2.239 94 C HA 0.511 4.987 4.460 0.026 0.000 0.325 94 C C -1.427 173.461 174.990 -0.170 0.000 1.231 94 C CA -1.615 57.357 59.018 -0.076 0.000 1.652 94 C CB 0.517 28.274 27.740 0.027 0.000 2.284 94 C HN 0.630 nan 8.230 nan 0.000 0.499 95 P HA 0.108 nan 4.420 nan 0.000 0.255 95 P C -0.155 176.958 177.300 -0.311 0.000 1.248 95 P CA 0.418 63.291 63.100 -0.379 0.000 0.807 95 P CB -0.151 31.265 31.700 -0.474 0.000 1.150 96 H N -0.226 118.814 119.070 -0.051 0.000 2.551 96 H HA 0.288 4.862 4.556 0.029 0.000 0.358 96 H C 0.714 176.033 175.328 -0.015 0.000 1.151 96 H CA -0.553 55.476 56.048 -0.032 0.000 1.374 96 H CB 0.480 30.223 29.762 -0.032 0.000 1.473 96 H HN -0.085 nan 8.280 nan 0.000 0.574 97 L N 3.380 124.679 121.223 0.127 0.000 2.417 97 L HA 0.093 4.449 4.340 0.026 0.000 0.268 97 L C -1.226 175.675 176.870 0.052 0.000 1.158 97 L CA -1.707 53.175 54.840 0.069 0.000 0.819 97 L CB 0.826 42.916 42.059 0.052 0.000 1.112 97 L HN 0.570 nan 8.230 nan 0.000 0.458 98 P HA -0.214 nan 4.420 nan 0.000 0.216 98 P C 1.152 178.451 177.300 -0.002 0.000 1.153 98 P CA 1.446 64.548 63.100 0.003 0.000 0.858 98 P CB 0.165 31.858 31.700 -0.012 0.000 0.789 99 A N -0.421 122.400 122.820 0.002 0.000 2.125 99 A HA -0.195 4.141 4.320 0.026 0.000 0.219 99 A C 1.822 179.401 177.584 -0.008 0.000 1.156 99 A CA 1.700 53.736 52.037 -0.003 0.000 0.671 99 A CB -1.185 17.816 19.000 0.002 0.000 0.794 99 A HN 0.105 nan 8.150 nan 0.000 0.459 100 D N -0.231 120.167 120.400 -0.003 0.000 2.219 100 D HA -0.052 4.604 4.640 0.026 0.000 0.205 100 D C 0.198 176.456 176.300 -0.070 0.000 0.970 100 D CA 0.936 54.919 54.000 -0.027 0.000 0.851 100 D CB -0.325 40.473 40.800 -0.004 0.000 0.943 100 D HN 0.637 nan 8.370 nan 0.000 0.488 101 E N -0.172 119.992 120.200 -0.060 0.000 2.320 101 E HA -0.203 4.163 4.350 0.026 0.000 0.234 101 E C 0.331 176.863 176.600 -0.112 0.000 1.183 101 E CA 0.033 56.392 56.400 -0.068 0.000 0.713 101 E CB -2.112 27.557 29.700 -0.052 0.000 1.226 101 E HN 0.496 nan 8.360 nan 0.000 0.382 102 C N -1.814 117.385 119.300 -0.169 0.000 2.553 102 C HA 0.263 4.738 4.460 0.026 0.000 0.345 102 C C 1.729 176.629 174.990 -0.151 0.000 1.369 102 C CA -0.352 58.500 59.018 -0.276 0.000 2.447 102 C CB 0.903 28.279 27.740 -0.607 0.000 2.358 102 C HN 0.308 nan 8.230 nan 0.000 0.676 103 D N -0.273 120.044 120.400 -0.138 0.000 2.277 103 D HA -0.017 4.639 4.640 0.026 0.000 0.208 103 D C 1.836 178.117 176.300 -0.032 0.000 0.962 103 D CA 1.420 55.379 54.000 -0.068 0.000 0.865 103 D CB -0.116 40.652 40.800 -0.053 0.000 0.939 103 D HN 0.877 nan 8.370 nan 0.000 0.510 104 C N -0.314 118.981 119.300 -0.007 0.000 3.038 104 C HA 0.382 4.858 4.460 0.026 0.000 0.279 104 C C 1.182 176.196 174.990 0.039 0.000 1.276 104 C CA -0.945 58.094 59.018 0.034 0.000 1.697 104 C CB -0.891 26.895 27.740 0.077 0.000 2.032 104 C HN -0.081 nan 8.230 nan 0.000 0.636 105 R N 2.840 123.360 120.500 0.034 0.000 2.370 105 R HA 0.194 4.550 4.340 0.026 0.000 0.309 105 R C -0.126 176.177 176.300 0.003 0.000 1.059 105 R CA 0.113 56.229 56.100 0.027 0.000 0.981 105 R CB 0.425 30.739 30.300 0.024 0.000 0.972 105 R HN 0.497 nan 8.270 nan 0.000 0.437 106 K N 5.769 126.170 120.400 0.002 0.000 2.550 106 K HA -0.038 4.298 4.320 0.026 0.000 0.280 106 K C -1.667 174.926 176.600 -0.013 0.000 0.987 106 K CA -0.690 55.592 56.287 -0.009 0.000 1.048 106 K CB 0.513 33.011 32.500 -0.004 0.000 0.879 106 K HN 0.510 nan 8.250 nan 0.000 0.491 107 P HA 0.056 nan 4.420 nan 0.000 0.258 107 P C -0.781 176.500 177.300 -0.032 0.000 1.416 107 P CA 0.021 63.106 63.100 -0.025 0.000 0.927 107 P CB 0.335 32.020 31.700 -0.025 0.000 1.444 108 K N 0.391 120.775 120.400 -0.027 0.000 2.414 108 K HA 0.077 4.413 4.320 0.026 0.000 0.272 108 K C 1.330 177.909 176.600 -0.035 0.000 0.993 108 K CA 0.001 56.271 56.287 -0.029 0.000 0.964 108 K CB 0.967 33.452 32.500 -0.024 0.000 0.925 108 K HN -0.132 nan 8.250 nan 0.000 0.487 109 V N -0.722 119.169 119.914 -0.039 0.000 3.649 109 V HA -0.001 4.135 4.120 0.026 0.000 0.275 109 V C 1.855 177.932 176.094 -0.028 0.000 1.281 109 V CA 0.384 62.654 62.300 -0.050 0.000 1.143 109 V CB -0.232 31.556 31.823 -0.058 0.000 0.892 109 V HN 0.666 nan 8.190 nan 0.000 0.441 110 K N 1.859 122.249 120.400 -0.016 0.000 2.052 110 K HA -0.169 4.167 4.320 0.026 0.000 0.215 110 K C 1.792 178.401 176.600 0.015 0.000 1.053 110 K CA 2.337 58.622 56.287 -0.002 0.000 0.934 110 K CB -0.932 31.567 32.500 -0.002 0.000 0.717 110 K HN 0.561 nan 8.250 nan 0.000 0.450 111 L N -0.348 120.889 121.223 0.022 0.000 2.187 111 L HA -0.118 4.238 4.340 0.026 0.000 0.213 111 L C 1.642 178.568 176.870 0.094 0.000 1.100 111 L CA 0.671 55.540 54.840 0.049 0.000 0.765 111 L CB -0.063 42.023 42.059 0.045 0.000 0.904 111 L HN 0.013 nan 8.230 nan 0.000 0.437 112 V N -0.442 119.515 119.914 0.073 0.000 3.483 112 V HA -0.030 4.106 4.120 0.026 0.000 0.301 112 V C 1.988 178.171 176.094 0.148 0.000 1.389 112 V CA 0.374 62.770 62.300 0.159 0.000 1.101 112 V CB 0.173 31.944 31.823 -0.087 0.000 0.971 112 V HN 0.507 nan 8.190 nan 0.000 0.434 113 E N 2.387 122.621 120.200 0.057 0.000 2.147 113 E HA -0.354 4.011 4.350 0.026 0.000 0.199 113 E C 2.069 178.672 176.600 0.004 0.000 1.005 113 E CA 2.055 58.466 56.400 0.018 0.000 0.810 113 E CB -0.473 29.227 29.700 0.000 0.000 0.736 113 E HN 0.743 nan 8.360 nan 0.000 0.460 114 R N 0.356 120.836 120.500 -0.034 0.000 2.115 114 R HA -0.159 4.197 4.340 0.026 0.000 0.230 114 R C 1.678 177.863 176.300 -0.191 0.000 1.111 114 R CA 1.553 57.564 56.100 -0.148 0.000 0.976 114 R CB -0.743 29.408 30.300 -0.248 0.000 0.870 114 R HN 0.248 nan 8.270 nan 0.000 0.445 115 Y N 1.230 121.513 120.300 -0.028 0.000 2.421 115 Y HA 0.081 4.646 4.550 0.026 0.000 0.292 115 Y C 1.118 177.010 175.900 -0.014 0.000 1.136 115 Y CA 0.233 58.318 58.100 -0.026 0.000 1.255 115 Y CB 0.006 38.461 38.460 -0.009 0.000 0.991 115 Y HN -0.032 nan 8.280 nan 0.000 0.552 122 D N 1.802 122.313 120.400 0.185 0.000 2.398 122 D HA 0.239 4.895 4.640 0.026 0.000 0.250 122 D C 0.715 177.084 176.300 0.116 0.000 1.287 122 D CA 0.372 54.438 54.000 0.109 0.000 0.992 122 D CB 0.636 41.471 40.800 0.058 0.000 1.071 122 D HN 0.685 nan 8.370 nan 0.000 0.514 123 R N 2.444 122.999 120.500 0.091 0.000 2.105 123 R HA -0.144 4.212 4.340 0.026 0.000 0.239 123 R C 1.950 178.250 176.300 0.001 0.000 1.135 123 R CA 1.489 57.625 56.100 0.059 0.000 0.967 123 R CB -0.044 30.278 30.300 0.037 0.000 0.861 123 R HN 0.452 nan 8.270 nan 0.000 0.442 124 A N 0.706 123.527 122.820 0.001 0.000 2.015 124 A HA -0.112 4.224 4.320 0.026 0.000 0.219 124 A C 1.115 178.670 177.584 -0.048 0.000 1.163 124 A CA 1.343 53.364 52.037 -0.026 0.000 0.646 124 A CB -0.158 18.843 19.000 0.002 0.000 0.806 124 A HN 0.366 nan 8.150 nan 0.000 0.448 125 N N -0.786 117.918 118.700 0.007 0.000 2.235 125 N HA 0.190 4.946 4.740 0.026 0.000 0.231 125 N C -0.710 174.928 175.510 0.213 0.000 1.177 125 N CA -0.067 53.048 53.050 0.107 0.000 0.874 125 N CB 0.857 39.420 38.487 0.126 0.000 1.097 125 N HN 0.158 nan 8.380 nan 0.000 0.518 126 S N -0.047 115.677 115.700 0.040 0.000 2.593 126 S HA 0.537 5.023 4.470 0.026 0.000 0.297 126 S C -1.073 173.485 174.600 -0.070 0.000 1.112 126 S CA -0.371 57.956 58.200 0.211 0.000 1.043 126 S CB 1.070 64.471 63.200 0.335 0.000 1.054 126 S HN 0.120 nan 8.310 nan 0.000 0.516 127 Y N -0.335 120.130 120.300 0.275 0.000 2.534 127 Y HA 0.478 5.044 4.550 0.026 0.000 0.345 127 Y C -0.532 175.532 175.900 0.273 0.000 1.031 127 Y CA -1.141 57.078 58.100 0.198 0.000 1.022 127 Y CB 1.308 39.829 38.460 0.100 0.000 1.292 127 Y HN 0.295 nan 8.280 nan 0.000 0.459 128 V N 4.416 124.527 119.914 0.329 0.000 2.407 128 V HA 0.396 4.531 4.120 0.026 0.000 0.278 128 V C -0.249 175.968 176.094 0.206 0.000 1.037 128 V CA -0.569 61.889 62.300 0.262 0.000 0.900 128 V CB 1.109 33.010 31.823 0.130 0.000 0.983 128 V HN 0.528 nan 8.190 nan 0.000 0.459 129 I N 4.360 125.033 120.570 0.172 0.000 2.382 129 I HA 0.790 4.975 4.170 0.026 0.000 0.286 129 I C 0.544 176.706 176.117 0.074 0.000 1.002 129 I CA 0.014 61.364 61.300 0.084 0.000 1.135 129 I CB 1.666 39.684 38.000 0.031 0.000 1.288 129 I HN 0.778 nan 8.210 nan 0.000 0.448 130 G N 3.850 112.689 108.800 0.064 0.000 2.623 130 G HA2 0.274 4.249 3.960 0.026 0.000 0.290 130 G HA3 0.274 4.249 3.960 0.026 0.000 0.290 130 G C -0.627 174.331 174.900 0.097 0.000 1.437 130 G CA -0.440 44.703 45.100 0.071 0.000 0.798 130 G HN 0.585 nan 8.290 nan 0.000 0.488 131 D N -1.018 119.450 120.400 0.114 0.000 2.369 131 D HA 0.099 4.755 4.640 0.026 0.000 0.211 131 D C 0.607 176.948 176.300 0.068 0.000 1.077 131 D CA 0.021 54.099 54.000 0.130 0.000 0.842 131 D CB 0.680 41.605 40.800 0.207 0.000 0.947 131 D HN 0.291 nan 8.370 nan 0.000 0.509 132 R N -0.410 120.118 120.500 0.047 0.000 2.854 132 R HA 0.640 4.996 4.340 0.026 0.000 0.271 132 R C 0.761 177.069 176.300 0.013 0.000 0.996 132 R CA -0.375 55.738 56.100 0.022 0.000 0.961 132 R CB 1.656 31.961 30.300 0.009 0.000 1.182 132 R HN -0.076 nan 8.270 nan 0.000 0.479 133 A N 0.616 123.437 122.820 0.002 0.000 1.986 133 A HA -0.199 4.137 4.320 0.026 0.000 0.220 133 A C 1.921 179.503 177.584 -0.003 0.000 1.171 133 A CA 2.349 54.385 52.037 -0.002 0.000 0.640 133 A CB -0.906 18.089 19.000 -0.008 0.000 0.811 133 A HN 0.903 nan 8.150 nan 0.000 0.451 134 T N -2.080 112.470 114.554 -0.006 0.000 2.915 134 T HA -0.137 4.228 4.350 0.026 0.000 0.269 134 T C 1.284 175.983 174.700 -0.002 0.000 1.071 134 T CA 1.360 63.455 62.100 -0.008 0.000 1.132 134 T CB -0.403 68.457 68.868 -0.013 0.000 0.878 134 T HN 0.468 nan 8.240 nan 0.000 0.479 135 D N 1.410 121.816 120.400 0.010 0.000 2.144 135 D HA -0.003 4.653 4.640 0.026 0.000 0.200 135 D C 2.104 178.415 176.300 0.018 0.000 0.978 135 D CA 0.696 54.709 54.000 0.020 0.000 0.833 135 D CB -0.077 40.747 40.800 0.040 0.000 0.961 135 D HN 0.332 nan 8.370 nan 0.000 0.470 136 I N 0.953 121.533 120.570 0.016 0.000 2.315 136 I HA -0.192 3.994 4.170 0.026 0.000 0.248 136 I C 2.428 178.545 176.117 -0.000 0.000 1.117 136 I CA 0.920 62.229 61.300 0.014 0.000 1.404 136 I CB -0.964 37.044 38.000 0.013 0.000 1.071 136 I HN -0.023 nan 8.210 nan 0.000 0.419 137 Q N 1.172 120.968 119.800 -0.007 0.000 2.119 137 Q HA -0.180 4.176 4.340 0.026 0.000 0.201 137 Q C 2.115 178.099 176.000 -0.026 0.000 0.972 137 Q CA 1.350 57.144 55.803 -0.016 0.000 0.847 137 Q CB -0.523 28.205 28.738 -0.016 0.000 0.903 137 Q HN 0.409 nan 8.270 nan 0.000 0.433 138 L N 0.128 121.333 121.223 -0.029 0.000 2.012 138 L HA -0.111 4.245 4.340 0.026 0.000 0.210 138 L C 2.060 178.888 176.870 -0.070 0.000 1.073 138 L CA 2.321 57.130 54.840 -0.052 0.000 0.748 138 L CB -1.111 40.918 42.059 -0.050 0.000 0.891 138 L HN 0.231 nan 8.230 nan 0.000 0.431 139 A N -0.809 121.984 122.820 -0.045 0.000 1.883 139 A HA -0.303 4.033 4.320 0.026 0.000 0.217 139 A C 2.334 179.889 177.584 -0.047 0.000 1.186 139 A CA 1.965 53.975 52.037 -0.044 0.000 0.624 139 A CB -0.846 18.154 19.000 0.001 0.000 0.822 139 A HN 0.648 nan 8.150 nan 0.000 0.444 140 E N -0.137 120.044 120.200 -0.033 0.000 2.058 140 E HA -0.253 4.113 4.350 0.026 0.000 0.194 140 E C 1.659 178.236 176.600 -0.039 0.000 0.997 140 E CA 1.491 57.872 56.400 -0.031 0.000 0.801 140 E CB -0.190 29.497 29.700 -0.022 0.000 0.746 140 E HN 0.568 nan 8.360 nan 0.000 0.450 141 N N -0.015 118.658 118.700 -0.045 0.000 2.289 141 N HA -0.142 4.614 4.740 0.026 0.000 0.184 141 N C 1.543 177.015 175.510 -0.062 0.000 1.016 141 N CA 1.234 54.255 53.050 -0.049 0.000 0.872 141 N CB -0.113 38.344 38.487 -0.050 0.000 0.973 141 N HN 0.341 nan 8.380 nan 0.000 0.433 142 M N -1.242 118.306 119.600 -0.086 0.000 2.509 142 M HA 0.173 4.669 4.480 0.026 0.000 0.250 142 M C 0.827 177.085 176.300 -0.071 0.000 1.132 142 M CA 0.286 55.522 55.300 -0.108 0.000 1.080 142 M CB 0.411 32.890 32.600 -0.201 0.000 1.408 142 M HN 0.160 nan 8.290 nan 0.000 0.484 143 G N 2.850 111.618 108.800 -0.053 0.000 2.176 143 G HA2 -0.237 3.739 3.960 0.026 0.000 0.252 143 G HA3 -0.237 3.739 3.960 0.026 0.000 0.252 143 G C 0.048 174.925 174.900 -0.038 0.000 1.024 143 G CA 0.619 45.698 45.100 -0.036 0.000 0.755 143 G HN 0.619 nan 8.290 nan 0.000 0.507 144 I N -4.150 116.390 120.570 -0.051 0.000 3.436 144 I HA 0.663 4.849 4.170 0.026 0.000 0.300 144 I C 0.004 176.069 176.117 -0.087 0.000 1.131 144 I CA -1.741 59.521 61.300 -0.065 0.000 1.001 144 I CB 1.228 39.210 38.000 -0.029 0.000 1.305 144 I HN -0.084 nan 8.210 nan 0.000 0.494 145 N N 0.975 119.565 118.700 -0.184 0.000 2.503 145 N HA 0.397 5.153 4.740 0.026 0.000 0.267 145 N C -0.374 175.140 175.510 0.007 0.000 1.214 145 N CA -0.100 52.848 53.050 -0.170 0.000 0.959 145 N CB 1.380 39.565 38.487 -0.503 0.000 1.142 145 N HN 0.880 nan 8.380 nan 0.000 0.455 146 G N 0.494 109.345 108.800 0.084 0.000 2.513 146 G HA2 0.615 4.591 3.960 0.026 0.000 0.317 146 G HA3 0.615 4.591 3.960 0.026 0.000 0.317 146 G C -0.829 174.164 174.900 0.155 0.000 1.277 146 G CA -0.516 44.658 45.100 0.123 0.000 0.955 146 G HN 0.363 nan 8.290 nan 0.000 0.484 147 L N 1.702 123.012 121.223 0.146 0.000 2.349 147 L HA 0.480 4.836 4.340 0.026 0.000 0.278 147 L C 0.206 177.090 176.870 0.023 0.000 0.996 147 L CA -1.034 53.844 54.840 0.065 0.000 0.825 147 L CB 2.172 44.231 42.059 0.001 0.000 1.243 147 L HN 0.470 nan 8.230 nan 0.000 0.412 148 R N 3.117 123.618 120.500 0.001 0.000 2.308 148 R HA 0.128 4.484 4.340 0.026 0.000 0.325 148 R C -0.781 175.496 176.300 -0.039 0.000 1.161 148 R CA -0.352 55.746 56.100 -0.002 0.000 1.022 148 R CB -0.187 30.106 30.300 -0.011 0.000 1.091 148 R HN 0.398 nan 8.270 nan 0.000 0.497 149 Y N 3.295 123.505 120.300 -0.151 0.000 2.717 149 Y HA 0.082 4.648 4.550 0.027 0.000 0.330 149 Y C -0.444 175.371 175.900 -0.142 0.000 1.217 149 Y CA 0.838 58.800 58.100 -0.229 0.000 1.506 149 Y CB 0.518 38.802 38.460 -0.293 0.000 1.268 149 Y HN 0.599 nan 8.280 nan 0.000 0.561 150 D N 6.410 126.271 120.400 -0.899 0.000 2.855 150 D HA 0.139 4.795 4.640 0.026 0.000 0.241 150 D C 0.528 176.318 176.300 -0.851 0.000 1.277 150 D CA -0.564 53.040 54.000 -0.661 0.000 0.918 150 D CB 1.321 41.934 40.800 -0.311 0.000 1.462 150 D HN 0.845 nan 8.370 nan 0.000 0.559 151 R N 2.350 122.466 120.500 -0.640 0.000 2.139 151 R HA -0.151 4.205 4.340 0.026 0.000 0.243 151 R C 0.918 177.102 176.300 -0.192 0.000 1.145 151 R CA 1.520 57.425 56.100 -0.325 0.000 0.976 151 R CB 0.366 30.659 30.300 -0.012 0.000 0.866 151 R HN 0.431 nan 8.270 nan 0.000 0.449 152 E N -1.062 119.035 120.200 -0.171 0.000 2.127 152 E HA -0.046 4.320 4.350 0.026 0.000 0.191 152 E C 1.781 178.310 176.600 -0.117 0.000 0.964 152 E CA 1.710 58.048 56.400 -0.104 0.000 0.832 152 E CB 0.253 29.912 29.700 -0.068 0.000 0.790 152 E HN 0.526 nan 8.360 nan 0.000 0.465 153 T N -2.101 112.358 114.554 -0.160 0.000 2.971 153 T HA 0.247 4.613 4.350 0.026 0.000 0.252 153 T C 0.518 175.127 174.700 -0.151 0.000 1.022 153 T CA -0.265 61.759 62.100 -0.128 0.000 0.980 153 T CB 0.356 69.162 68.868 -0.103 0.000 1.044 153 T HN -0.031 nan 8.240 nan 0.000 0.501 154 L N 3.290 124.369 121.223 -0.240 0.000 2.392 154 L HA 0.491 4.847 4.340 0.026 0.000 0.262 154 L C -1.180 175.460 176.870 -0.383 0.000 1.498 154 L CA -0.639 54.056 54.840 -0.242 0.000 0.820 154 L CB 0.726 42.666 42.059 -0.199 0.000 0.990 154 L HN 0.375 nan 8.230 nan 0.000 0.520 155 N N -0.555 117.972 118.700 -0.288 0.000 2.643 155 N HA 0.354 5.110 4.740 0.026 0.000 0.305 155 N C 0.770 176.246 175.510 -0.057 0.000 1.283 155 N CA -0.474 52.411 53.050 -0.275 0.000 0.946 155 N CB 0.079 38.493 38.487 -0.122 0.000 1.149 155 N HN 0.303 nan 8.380 nan 0.000 0.600 156 W N -0.807 120.644 121.300 0.252 0.000 2.355 156 W HA 0.044 4.719 4.660 0.025 0.000 0.309 156 W C -0.805 175.759 176.519 0.075 0.000 1.206 156 W CA 1.002 58.450 57.345 0.171 0.000 1.284 156 W CB -1.300 28.261 29.460 0.169 0.000 1.145 156 W HN 0.505 nan 8.180 nan 0.000 0.502 157 P HA -0.235 nan 4.420 nan 0.000 0.216 157 P C 1.518 178.876 177.300 0.096 0.000 1.150 157 P CA 2.034 65.230 63.100 0.160 0.000 0.837 157 P CB -0.238 31.533 31.700 0.118 0.000 0.786 158 M N -1.806 117.827 119.600 0.055 0.000 2.132 158 M HA -0.121 4.375 4.480 0.026 0.000 0.263 158 M C 2.106 178.400 176.300 -0.011 0.000 1.065 158 M CA 1.781 57.083 55.300 0.003 0.000 1.122 158 M CB -0.782 31.794 32.600 -0.039 0.000 1.365 158 M HN -0.105 nan 8.290 nan 0.000 0.411 159 I N -0.149 120.410 120.570 -0.018 0.000 2.252 159 I HA -0.172 4.014 4.170 0.026 0.000 0.245 159 I C 2.623 178.732 176.117 -0.013 0.000 1.102 159 I CA 1.365 62.628 61.300 -0.062 0.000 1.385 159 I CB -0.937 36.989 38.000 -0.123 0.000 1.064 159 I HN 0.364 nan 8.210 nan 0.000 0.414 160 G N 0.257 109.112 108.800 0.091 0.000 2.418 160 G HA2 -0.291 3.685 3.960 0.026 0.000 0.217 160 G HA3 -0.291 3.685 3.960 0.026 0.000 0.217 160 G C 1.556 176.479 174.900 0.037 0.000 1.158 160 G CA 0.877 46.022 45.100 0.075 0.000 0.771 160 G HN 0.472 nan 8.290 nan 0.000 0.545 161 E N -0.052 120.169 120.200 0.036 0.000 2.047 161 E HA -0.199 4.167 4.350 0.026 0.000 0.191 161 E C 2.376 178.985 176.600 0.016 0.000 0.987 161 E CA 1.216 57.632 56.400 0.028 0.000 0.799 161 E CB -0.273 29.443 29.700 0.026 0.000 0.752 161 E HN 0.596 nan 8.360 nan 0.000 0.449 162 Q N -0.088 119.708 119.800 -0.006 0.000 2.030 162 Q HA -0.179 4.177 4.340 0.026 0.000 0.204 162 Q C 1.965 177.961 176.000 -0.006 0.000 0.986 162 Q CA 1.339 57.134 55.803 -0.014 0.000 0.843 162 Q CB 0.045 28.754 28.738 -0.047 0.000 0.904 162 Q HN 0.272 nan 8.270 nan 0.000 0.420 163 L N 0.641 121.833 121.223 -0.052 0.000 2.599 163 L HA 0.063 4.419 4.340 0.026 0.000 0.230 163 L C 1.063 178.017 176.870 0.140 0.000 1.141 163 L CA 0.766 55.589 54.840 -0.029 0.000 0.877 163 L CB -0.152 41.713 42.059 -0.324 0.000 1.009 163 L HN 0.312 nan 8.230 nan 0.000 0.447 164 T N 0.000 114.611 114.554 0.096 0.000 3.816 164 T HA 0.000 4.366 4.350 0.026 0.000 0.228 164 T CA 0.000 62.168 62.100 0.113 0.000 1.349 164 T CB 0.000 68.922 68.868 0.091 0.000 0.612 164 T HN 0.000 nan 8.240 nan 0.000 0.658