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 3fm5_1_D DATA FIRST_RESID 4 DATA SEQUENCE SQALSDDIGF LLSRVGGXVL GAVNKALVPT GLRVRSYSVL VLACEQAEGV DATA SEQUENCE NQRGVAATXG LDPSQIVGLV DELEERGLVV RTLDPSDXXN KLIAATEEGR DATA SEQUENCE RLRDDAKARV DAAHGRYFEG IPDTVVNQXR DTLQSIAFPT 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.014 0.000 1.055 4 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 5 Q N 1.842 121.630 119.800 -0.020 0.000 2.219 5 Q HA 0.348 4.688 4.340 -0.000 0.000 0.209 5 Q C 0.604 176.578 176.000 -0.043 0.000 0.854 5 Q CA 0.239 56.026 55.803 -0.028 0.000 0.960 5 Q CB 0.882 29.606 28.738 -0.025 0.000 1.116 5 Q HN 0.730 nan 8.270 nan 0.000 0.500 6 A N 1.278 124.072 122.820 -0.044 0.000 2.366 6 A HA 0.225 4.545 4.320 -0.000 0.000 0.272 6 A C 1.040 178.566 177.584 -0.098 0.000 1.135 6 A CA -0.367 51.630 52.037 -0.066 0.000 0.804 6 A CB 0.383 19.355 19.000 -0.047 0.000 1.064 6 A HN 0.241 nan 8.150 nan 0.000 0.499 7 L N 3.396 124.514 121.223 -0.175 0.000 2.127 7 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 7 L C 2.604 179.302 176.870 -0.287 0.000 1.089 7 L CA 2.856 57.508 54.840 -0.313 0.000 0.757 7 L CB -0.579 41.153 42.059 -0.545 0.000 0.899 7 L HN 0.850 nan 8.230 nan 0.000 0.434 8 S N -2.331 113.270 115.700 -0.165 0.000 2.500 8 S HA -0.129 4.341 4.470 -0.000 0.000 0.239 8 S C 1.465 176.106 174.600 0.067 0.000 0.989 8 S CA 1.103 59.306 58.200 0.005 0.000 0.951 8 S CB -0.480 62.730 63.200 0.016 0.000 0.759 8 S HN 0.510 nan 8.310 nan 0.000 0.523 9 D N 1.184 121.599 120.400 0.024 0.000 2.367 9 D HA 0.098 4.738 4.640 -0.000 0.000 0.207 9 D C -0.040 176.294 176.300 0.057 0.000 1.034 9 D CA 0.202 54.226 54.000 0.040 0.000 0.861 9 D CB -0.196 40.613 40.800 0.015 0.000 0.943 9 D HN 0.405 nan 8.370 nan 0.000 0.515 10 D N 1.441 121.882 120.400 0.068 0.000 2.363 10 D HA -0.065 4.575 4.640 -0.000 0.000 0.263 10 D C 1.372 177.756 176.300 0.139 0.000 1.258 10 D CA -0.245 53.809 54.000 0.090 0.000 0.907 10 D CB 0.861 41.709 40.800 0.081 0.000 1.107 10 D HN -0.069 nan 8.370 nan 0.000 0.495 11 I N 4.634 125.256 120.570 0.086 0.000 2.286 11 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 11 I C 2.112 178.268 176.117 0.065 0.000 1.115 11 I CA 1.717 63.058 61.300 0.069 0.000 1.392 11 I CB -0.321 37.703 38.000 0.041 0.000 1.065 11 I HN 0.549 nan 8.210 nan 0.000 0.418 12 G N -0.338 108.506 108.800 0.073 0.000 2.418 12 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.217 12 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.217 12 G C 1.700 176.644 174.900 0.074 0.000 1.158 12 G CA 0.862 45.997 45.100 0.058 0.000 0.771 12 G HN 0.472 nan 8.290 nan 0.000 0.545 13 F N 1.280 121.226 119.950 -0.005 0.000 2.126 13 F HA -0.010 4.517 4.527 0.000 0.000 0.299 13 F C 2.389 178.186 175.800 -0.006 0.000 1.096 13 F CA 1.254 59.251 58.000 -0.006 0.000 1.255 13 F CB -0.233 38.765 39.000 -0.004 0.000 0.997 13 F HN 0.058 nan 8.300 nan 0.000 0.479 14 L N -0.208 121.003 121.223 -0.019 0.000 2.017 14 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 14 L C 2.541 179.310 176.870 -0.168 0.000 1.073 14 L CA 1.346 56.115 54.840 -0.118 0.000 0.745 14 L CB -0.829 41.256 42.059 0.043 0.000 0.894 14 L HN 0.228 nan 8.230 nan 0.000 0.432 15 L N -1.084 120.083 121.223 -0.095 0.000 2.012 15 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 15 L C 2.861 179.651 176.870 -0.133 0.000 1.073 15 L CA 1.574 56.363 54.840 -0.085 0.000 0.748 15 L CB -0.601 41.430 42.059 -0.046 0.000 0.891 15 L HN 0.247 nan 8.230 nan 0.000 0.431 16 S N -0.483 115.120 115.700 -0.163 0.000 2.368 16 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 16 S C 2.162 176.615 174.600 -0.245 0.000 1.030 16 S CA 1.447 59.545 58.200 -0.170 0.000 0.999 16 S CB -0.094 63.024 63.200 -0.137 0.000 0.844 16 S HN 0.242 nan 8.310 nan 0.000 0.459 17 R N 0.797 121.040 120.500 -0.428 0.000 2.070 17 R HA 0.036 4.376 4.340 -0.000 0.000 0.233 17 R C 2.139 178.275 176.300 -0.273 0.000 1.137 17 R CA 2.035 57.866 56.100 -0.448 0.000 0.945 17 R CB -1.134 28.675 30.300 -0.818 0.000 0.845 17 R HN 0.353 nan 8.270 nan 0.000 0.430 18 V N 0.142 119.910 119.914 -0.243 0.000 2.358 18 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 18 V C 2.279 178.252 176.094 -0.201 0.000 1.047 18 V CA 2.030 64.210 62.300 -0.201 0.000 1.035 18 V CB -1.149 30.586 31.823 -0.146 0.000 0.658 18 V HN 0.647 nan 8.190 nan 0.000 0.452 19 G N 0.049 108.758 108.800 -0.152 0.000 2.476 19 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 19 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 19 G C 0.963 175.787 174.900 -0.127 0.000 1.164 19 G CA 0.891 45.920 45.100 -0.118 0.000 0.768 19 G HN 0.673 nan 8.290 nan 0.000 0.560 23 L N 2.351 123.526 121.223 -0.079 0.000 2.042 23 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 23 L C 2.154 179.022 176.870 -0.004 0.000 1.076 23 L CA 3.170 58.001 54.840 -0.014 0.000 0.749 23 L CB -1.093 40.954 42.059 -0.020 0.000 0.893 23 L HN 0.374 nan 8.230 nan 0.000 0.432 24 G N -1.145 107.645 108.800 -0.017 0.000 2.421 24 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 24 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 24 G C 1.588 176.511 174.900 0.038 0.000 1.171 24 G CA 0.890 45.996 45.100 0.011 0.000 0.775 24 G HN 0.662 nan 8.290 nan 0.000 0.543 25 A N -0.084 122.780 122.820 0.073 0.000 1.930 25 A HA 0.140 4.460 4.320 -0.000 0.000 0.217 25 A C 2.579 180.208 177.584 0.076 0.000 1.175 25 A CA 1.717 53.835 52.037 0.135 0.000 0.627 25 A CB -0.480 18.732 19.000 0.353 0.000 0.815 25 A HN 0.256 nan 8.150 nan 0.000 0.443 26 V N 0.827 120.773 119.914 0.053 0.000 2.453 26 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 26 V C 2.289 178.362 176.094 -0.036 0.000 1.048 26 V CA 1.923 64.219 62.300 -0.007 0.000 1.049 26 V CB -0.876 30.952 31.823 0.007 0.000 0.672 26 V HN 0.538 nan 8.190 nan 0.000 0.457 27 N N 0.851 119.546 118.700 -0.008 0.000 2.120 27 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 27 N C 2.058 177.560 175.510 -0.013 0.000 1.024 27 N CA 2.129 55.173 53.050 -0.010 0.000 0.852 27 N CB -0.337 38.153 38.487 0.005 0.000 1.003 27 N HN 0.614 nan 8.380 nan 0.000 0.424 28 K N 1.154 121.554 120.400 -0.000 0.000 2.063 28 K HA 0.069 4.389 4.320 -0.000 0.000 0.208 28 K C 2.168 178.759 176.600 -0.015 0.000 1.048 28 K CA 1.589 57.876 56.287 -0.000 0.000 0.928 28 K CB -1.168 31.341 32.500 0.015 0.000 0.713 28 K HN 0.315 nan 8.250 nan 0.000 0.442 29 A N 0.454 123.259 122.820 -0.025 0.000 2.015 29 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 29 A C 2.308 179.850 177.584 -0.069 0.000 1.163 29 A CA 1.319 53.328 52.037 -0.047 0.000 0.646 29 A CB -0.206 18.756 19.000 -0.064 0.000 0.806 29 A HN 0.431 nan 8.150 nan 0.000 0.448 30 L N -0.499 120.677 121.223 -0.079 0.000 2.492 30 L HA -0.053 4.287 4.340 -0.000 0.000 0.223 30 L C 2.184 179.028 176.870 -0.043 0.000 1.132 30 L CA 0.029 54.817 54.840 -0.087 0.000 0.850 30 L CB -0.207 41.791 42.059 -0.102 0.000 0.966 30 L HN 0.209 nan 8.230 nan 0.000 0.454 31 V N 0.987 120.883 119.914 -0.029 0.000 2.278 31 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 31 V C -0.033 176.054 176.094 -0.012 0.000 1.062 31 V CA 2.171 64.463 62.300 -0.015 0.000 1.038 31 V CB -1.577 30.240 31.823 -0.010 0.000 0.646 31 V HN 0.408 nan 8.190 nan 0.000 0.447 32 P HA -0.126 nan 4.420 nan 0.000 0.219 32 P C 1.780 179.075 177.300 -0.008 0.000 1.146 32 P CA 1.939 65.032 63.100 -0.012 0.000 0.808 32 P CB -0.246 31.445 31.700 -0.016 0.000 0.779 33 T N -5.419 109.129 114.554 -0.011 0.000 3.067 33 T HA 0.248 4.598 4.350 -0.000 0.000 0.257 33 T C 1.699 176.405 174.700 0.009 0.000 1.105 33 T CA 0.891 62.991 62.100 0.000 0.000 1.104 33 T CB -0.758 68.110 68.868 -0.000 0.000 0.925 33 T HN 0.221 nan 8.240 nan 0.000 0.498 34 G N 1.137 109.940 108.800 0.006 0.000 2.225 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.254 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.254 34 G C 0.002 174.914 174.900 0.020 0.000 0.988 34 G CA 0.263 45.370 45.100 0.012 0.000 0.625 34 G HN 0.651 nan 8.290 nan 0.000 0.527 35 L N 0.473 121.712 121.223 0.027 0.000 2.456 35 L HA 0.763 5.103 4.340 -0.000 0.000 0.257 35 L C 1.037 177.928 176.870 0.035 0.000 1.162 35 L CA -0.831 54.038 54.840 0.048 0.000 0.808 35 L CB 0.620 42.733 42.059 0.090 0.000 1.136 35 L HN 0.424 nan 8.230 nan 0.000 0.466 36 R N 0.001 120.533 120.500 0.053 0.000 2.939 36 R HA 0.473 4.813 4.340 -0.000 0.000 0.254 36 R C 0.405 176.758 176.300 0.089 0.000 1.123 36 R CA -0.966 55.162 56.100 0.046 0.000 1.020 36 R CB 0.029 30.351 30.300 0.036 0.000 1.206 36 R HN 0.175 nan 8.270 nan 0.000 0.491 37 V N 0.850 120.812 119.914 0.080 0.000 2.332 37 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 37 V C 2.233 178.426 176.094 0.165 0.000 1.055 37 V CA 2.104 64.486 62.300 0.138 0.000 1.038 37 V CB -0.660 31.224 31.823 0.101 0.000 0.651 37 V HN 0.583 nan 8.190 nan 0.000 0.450 38 R N 0.554 121.114 120.500 0.099 0.000 2.075 38 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 38 R C 2.624 178.966 176.300 0.069 0.000 1.126 38 R CA 1.731 57.875 56.100 0.073 0.000 0.963 38 R CB -0.530 29.797 30.300 0.045 0.000 0.858 38 R HN 0.714 nan 8.270 nan 0.000 0.435 39 S N 0.071 115.817 115.700 0.078 0.000 2.387 39 S HA -0.187 4.283 4.470 -0.000 0.000 0.226 39 S C 1.957 176.607 174.600 0.084 0.000 1.026 39 S CA 0.803 59.042 58.200 0.064 0.000 0.972 39 S CB -0.615 62.620 63.200 0.059 0.000 0.814 39 S HN 0.433 nan 8.310 nan 0.000 0.477 40 Y N 3.121 123.428 120.300 0.011 0.000 2.128 40 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 40 Y C 2.456 178.366 175.900 0.016 0.000 1.154 40 Y CA 1.625 59.732 58.100 0.011 0.000 1.149 40 Y CB -0.906 37.560 38.460 0.010 0.000 0.976 40 Y HN 0.298 nan 8.280 nan 0.000 0.505 41 S N -0.457 115.187 115.700 -0.093 0.000 2.383 41 S HA -0.192 4.278 4.470 -0.000 0.000 0.229 41 S C 2.123 176.628 174.600 -0.158 0.000 1.030 41 S CA 1.442 59.537 58.200 -0.176 0.000 1.002 41 S CB -0.742 62.461 63.200 0.004 0.000 0.829 41 S HN 0.356 nan 8.310 nan 0.000 0.467 42 V N 1.700 121.564 119.914 -0.083 0.000 2.358 42 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 42 V C 2.223 178.264 176.094 -0.088 0.000 1.047 42 V CA 1.364 63.628 62.300 -0.060 0.000 1.035 42 V CB -0.636 31.173 31.823 -0.023 0.000 0.658 42 V HN 0.360 nan 8.190 nan 0.000 0.452 43 L N 0.067 121.224 121.223 -0.111 0.000 2.042 43 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 43 L C 2.358 179.132 176.870 -0.159 0.000 1.076 43 L CA 1.885 56.660 54.840 -0.108 0.000 0.749 43 L CB -0.546 41.466 42.059 -0.078 0.000 0.893 43 L HN 0.134 nan 8.230 nan 0.000 0.432 44 V N -0.310 119.430 119.914 -0.290 0.000 2.295 44 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 44 V C 2.581 178.585 176.094 -0.150 0.000 1.049 44 V CA 2.118 64.252 62.300 -0.277 0.000 1.024 44 V CB -0.629 30.939 31.823 -0.425 0.000 0.648 44 V HN 0.449 nan 8.190 nan 0.000 0.447 45 L N 0.096 121.244 121.223 -0.125 0.000 2.079 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 45 L C 2.713 179.548 176.870 -0.059 0.000 1.081 45 L CA 1.602 56.398 54.840 -0.073 0.000 0.752 45 L CB -0.830 41.200 42.059 -0.048 0.000 0.896 45 L HN 0.381 nan 8.230 nan 0.000 0.433 46 A N -0.977 121.807 122.820 -0.060 0.000 1.898 46 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 46 A C 2.307 179.866 177.584 -0.041 0.000 1.181 46 A CA 1.712 53.723 52.037 -0.043 0.000 0.620 46 A CB -1.030 17.947 19.000 -0.037 0.000 0.819 46 A HN 0.547 nan 8.150 nan 0.000 0.442 47 C N -0.377 118.892 119.300 -0.052 0.000 2.456 47 C HA 0.021 4.481 4.460 -0.000 0.000 0.279 47 C C 2.355 177.322 174.990 -0.039 0.000 1.427 47 C CA 0.645 59.638 59.018 -0.041 0.000 1.778 47 C CB -1.319 26.394 27.740 -0.044 0.000 1.842 47 C HN 0.648 nan 8.230 nan 0.000 0.531 48 E N 0.399 120.571 120.200 -0.047 0.000 2.265 48 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 48 E C 0.573 177.153 176.600 -0.034 0.000 0.996 48 E CA 0.789 57.163 56.400 -0.043 0.000 0.832 48 E CB 0.066 29.735 29.700 -0.052 0.000 0.756 48 E HN 0.743 nan 8.360 nan 0.000 0.491 49 Q N -1.665 118.117 119.800 -0.030 0.000 2.394 49 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 49 Q C 0.173 176.161 176.000 -0.020 0.000 1.089 49 Q CA -0.322 55.467 55.803 -0.024 0.000 0.812 49 Q CB 1.834 30.558 28.738 -0.023 0.000 1.353 49 Q HN -0.004 nan 8.270 nan 0.000 0.438 50 A N 1.421 124.231 122.820 -0.016 0.000 1.930 50 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 50 A C 0.611 178.188 177.584 -0.012 0.000 1.175 50 A CA 1.336 53.365 52.037 -0.013 0.000 0.627 50 A CB 0.096 19.089 19.000 -0.011 0.000 0.815 50 A HN 0.613 nan 8.150 nan 0.000 0.443 51 E N -0.786 119.406 120.200 -0.012 0.000 2.254 51 E HA 0.458 4.808 4.350 -0.000 0.000 0.258 51 E C 0.378 176.971 176.600 -0.012 0.000 1.033 51 E CA -0.279 56.115 56.400 -0.010 0.000 0.893 51 E CB 0.181 29.875 29.700 -0.009 0.000 1.204 51 E HN 0.224 nan 8.360 nan 0.000 0.425 52 G N 0.051 108.845 108.800 -0.010 0.000 2.484 52 G HA2 0.307 4.267 3.960 -0.000 0.000 0.235 52 G HA3 0.307 4.267 3.960 -0.000 0.000 0.235 52 G C 0.161 175.055 174.900 -0.011 0.000 1.282 52 G CA -0.202 44.892 45.100 -0.010 0.000 0.857 52 G HN 0.217 nan 8.290 nan 0.000 0.571 53 V N 0.694 120.601 119.914 -0.012 0.000 2.713 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 53 V C 0.317 176.406 176.094 -0.008 0.000 1.052 53 V CA -1.578 60.715 62.300 -0.012 0.000 0.967 53 V CB 1.598 33.411 31.823 -0.016 0.000 1.019 53 V HN 0.722 nan 8.190 nan 0.000 0.459 54 N N 2.597 121.293 118.700 -0.005 0.000 2.513 54 N HA 0.100 4.840 4.740 -0.000 0.000 0.268 54 N C 0.865 176.375 175.510 -0.001 0.000 1.180 54 N CA 0.333 53.382 53.050 -0.002 0.000 0.948 54 N CB 1.184 39.670 38.487 -0.000 0.000 1.083 54 N HN 0.938 nan 8.380 nan 0.000 0.455 55 Q N 2.718 122.517 119.800 -0.000 0.000 2.079 55 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 55 Q C 2.014 178.016 176.000 0.004 0.000 0.974 55 Q CA 1.797 57.601 55.803 0.001 0.000 0.840 55 Q CB -0.026 28.712 28.738 0.001 0.000 0.898 55 Q HN 0.715 nan 8.270 nan 0.000 0.430 56 R N 0.223 120.726 120.500 0.004 0.000 2.120 56 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 56 R C 2.206 178.513 176.300 0.010 0.000 1.123 56 R CA 1.650 57.754 56.100 0.006 0.000 0.975 56 R CB -1.816 28.487 30.300 0.005 0.000 0.866 56 R HN 0.576 nan 8.270 nan 0.000 0.446 57 G N 0.112 108.918 108.800 0.011 0.000 2.402 57 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 57 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 57 G C 1.739 176.653 174.900 0.024 0.000 1.162 57 G CA 0.993 46.103 45.100 0.018 0.000 0.777 57 G HN 0.371 nan 8.290 nan 0.000 0.539 58 V N 1.727 121.650 119.914 0.015 0.000 2.261 58 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 58 V C 3.355 179.460 176.094 0.018 0.000 1.047 58 V CA 2.084 64.393 62.300 0.015 0.000 1.015 58 V CB -1.027 30.798 31.823 0.004 0.000 0.642 58 V HN 0.473 nan 8.190 nan 0.000 0.446 59 A N 0.150 122.977 122.820 0.012 0.000 1.873 59 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 59 A C 2.451 180.041 177.584 0.011 0.000 1.193 59 A CA 2.630 54.672 52.037 0.009 0.000 0.629 59 A CB -1.013 17.990 19.000 0.005 0.000 0.826 59 A HN 0.616 nan 8.150 nan 0.000 0.447 60 A N -1.123 121.707 122.820 0.016 0.000 1.883 60 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 60 A C 1.748 179.349 177.584 0.028 0.000 1.186 60 A CA 1.857 53.905 52.037 0.018 0.000 0.624 60 A CB -1.270 17.746 19.000 0.027 0.000 0.822 60 A HN 0.468 nan 8.150 nan 0.000 0.444 64 L N 0.218 121.436 121.223 -0.009 0.000 2.322 64 L HA 0.562 4.902 4.340 -0.000 0.000 0.269 64 L C -0.355 176.513 176.870 -0.003 0.000 1.012 64 L CA -1.185 53.652 54.840 -0.005 0.000 0.815 64 L CB 1.681 43.741 42.059 0.001 0.000 1.295 64 L HN -0.022 nan 8.230 nan 0.000 0.438 65 D N 1.430 121.828 120.400 -0.002 0.000 2.414 65 D HA 0.063 4.703 4.640 -0.000 0.000 0.242 65 D C -1.713 174.587 176.300 0.001 0.000 1.129 65 D CA -1.370 52.629 54.000 -0.001 0.000 0.885 65 D CB 1.895 42.694 40.800 -0.001 0.000 1.198 65 D HN 0.192 nan 8.370 nan 0.000 0.437 66 P HA -0.204 nan 4.420 nan 0.000 0.216 66 P C 1.418 178.720 177.300 0.002 0.000 1.154 66 P CA 1.825 64.926 63.100 0.002 0.000 0.865 66 P CB 0.022 31.723 31.700 0.002 0.000 0.789 67 S N -0.995 114.706 115.700 0.002 0.000 2.400 67 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 67 S C 1.999 176.601 174.600 0.003 0.000 1.025 67 S CA 1.213 59.414 58.200 0.002 0.000 0.993 67 S CB -1.220 61.981 63.200 0.002 0.000 0.808 67 S HN 0.255 nan 8.310 nan 0.000 0.478 68 Q N 0.081 119.883 119.800 0.003 0.000 2.123 68 Q HA 0.070 4.410 4.340 -0.000 0.000 0.199 68 Q C 2.067 178.070 176.000 0.006 0.000 0.966 68 Q CA 1.057 56.863 55.803 0.005 0.000 0.845 68 Q CB -0.232 28.509 28.738 0.004 0.000 0.907 68 Q HN 0.481 nan 8.270 nan 0.000 0.439 69 I N 0.311 120.883 120.570 0.005 0.000 2.286 69 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 69 I C 2.267 178.387 176.117 0.004 0.000 1.115 69 I CA 1.051 62.354 61.300 0.005 0.000 1.392 69 I CB -1.162 36.840 38.000 0.004 0.000 1.065 69 I HN 0.050 nan 8.210 nan 0.000 0.418 70 V N 1.342 121.258 119.914 0.004 0.000 2.287 70 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 70 V C 2.673 178.770 176.094 0.005 0.000 1.053 70 V CA 2.150 64.452 62.300 0.003 0.000 1.027 70 V CB -1.489 30.336 31.823 0.003 0.000 0.646 70 V HN 0.514 nan 8.190 nan 0.000 0.447 71 G N -0.574 108.230 108.800 0.006 0.000 2.408 71 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 71 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 71 G C 1.577 176.483 174.900 0.009 0.000 1.150 71 G CA 0.758 45.862 45.100 0.007 0.000 0.776 71 G HN 0.471 nan 8.290 nan 0.000 0.542 72 L N 0.233 121.462 121.223 0.009 0.000 2.056 72 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 72 L C 2.941 179.817 176.870 0.010 0.000 1.078 72 L CA 0.405 55.252 54.840 0.012 0.000 0.749 72 L CB -0.430 41.637 42.059 0.013 0.000 0.901 72 L HN 0.077 nan 8.230 nan 0.000 0.433 73 V N -0.453 119.464 119.914 0.006 0.000 2.427 73 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 73 V C 2.079 178.176 176.094 0.005 0.000 1.051 73 V CA 1.644 63.946 62.300 0.003 0.000 1.048 73 V CB -0.521 31.303 31.823 0.001 0.000 0.666 73 V HN 0.395 nan 8.190 nan 0.000 0.456 74 D N -0.002 120.401 120.400 0.006 0.000 2.133 74 D HA -0.225 4.415 4.640 -0.000 0.000 0.195 74 D C 2.177 178.482 176.300 0.008 0.000 0.997 74 D CA 1.733 55.737 54.000 0.006 0.000 0.840 74 D CB -0.167 40.637 40.800 0.006 0.000 0.947 74 D HN 0.628 nan 8.370 nan 0.000 0.452 75 E N 0.125 120.331 120.200 0.010 0.000 2.077 75 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 75 E C 2.243 178.852 176.600 0.014 0.000 0.989 75 E CA 0.639 57.047 56.400 0.013 0.000 0.800 75 E CB -0.077 29.633 29.700 0.017 0.000 0.746 75 E HN 0.242 nan 8.360 nan 0.000 0.452 76 L N 0.415 121.645 121.223 0.013 0.000 2.072 76 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 76 L C 2.717 179.592 176.870 0.009 0.000 1.079 76 L CA 1.352 56.199 54.840 0.012 0.000 0.752 76 L CB -0.386 41.678 42.059 0.009 0.000 0.906 76 L HN 0.236 nan 8.230 nan 0.000 0.436 77 E N 0.688 120.892 120.200 0.006 0.000 2.106 77 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 77 E C 1.926 178.529 176.600 0.005 0.000 0.984 77 E CA 1.206 57.609 56.400 0.005 0.000 0.806 77 E CB 0.120 29.822 29.700 0.003 0.000 0.750 77 E HN 0.461 nan 8.360 nan 0.000 0.458 78 E N -0.135 120.069 120.200 0.007 0.000 2.268 78 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 78 E C 1.841 178.446 176.600 0.007 0.000 0.995 78 E CA 0.468 56.872 56.400 0.006 0.000 0.836 78 E CB 0.089 29.793 29.700 0.007 0.000 0.763 78 E HN 0.143 nan 8.360 nan 0.000 0.491 79 R N -0.379 120.126 120.500 0.009 0.000 2.317 79 R HA 0.063 4.403 4.340 -0.000 0.000 0.208 79 R C 0.846 177.151 176.300 0.009 0.000 0.914 79 R CA 0.585 56.691 56.100 0.010 0.000 1.060 79 R CB 0.659 30.968 30.300 0.013 0.000 1.015 79 R HN 0.231 nan 8.270 nan 0.000 0.498 80 G N 1.378 110.183 108.800 0.007 0.000 2.160 80 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 80 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 80 G C 0.571 175.475 174.900 0.006 0.000 1.008 80 G CA 0.130 45.233 45.100 0.006 0.000 0.724 80 G HN 0.310 nan 8.290 nan 0.000 0.514 81 L N -0.957 120.270 121.223 0.007 0.000 2.477 81 L HA 0.410 4.750 4.340 -0.000 0.000 0.220 81 L C 1.304 178.175 176.870 0.003 0.000 1.106 81 L CA 0.874 55.719 54.840 0.008 0.000 0.851 81 L CB 0.173 42.240 42.059 0.014 0.000 0.994 81 L HN 0.517 nan 8.230 nan 0.000 0.462 82 V N -4.014 115.900 119.914 0.001 0.000 3.188 82 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 82 V C -0.867 175.227 176.094 -0.001 0.000 1.232 82 V CA -0.819 61.479 62.300 -0.003 0.000 1.043 82 V CB 2.630 34.450 31.823 -0.005 0.000 1.068 82 V HN -0.299 nan 8.190 nan 0.000 0.439 83 V N 1.623 121.535 119.914 -0.003 0.000 2.709 83 V HA 0.595 4.715 4.120 -0.000 0.000 0.308 83 V C -0.115 175.977 176.094 -0.003 0.000 1.062 83 V CA -0.690 61.609 62.300 -0.002 0.000 0.901 83 V CB 2.117 33.939 31.823 -0.002 0.000 1.003 83 V HN 0.967 nan 8.190 nan 0.000 0.425 84 R N 2.296 122.795 120.500 -0.002 0.000 2.265 84 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 84 R C -0.167 176.131 176.300 -0.002 0.000 1.053 84 R CA -0.196 55.903 56.100 -0.002 0.000 0.931 84 R CB 1.283 31.583 30.300 -0.001 0.000 1.024 84 R HN 0.888 nan 8.270 nan 0.000 0.457 85 T N 0.453 115.005 114.554 -0.002 0.000 2.887 85 T HA 0.410 4.760 4.350 -0.000 0.000 0.288 85 T C -0.073 174.626 174.700 -0.002 0.000 1.021 85 T CA -1.222 60.877 62.100 -0.002 0.000 1.000 85 T CB 1.080 69.946 68.868 -0.003 0.000 1.034 85 T HN 0.324 nan 8.240 nan 0.000 0.467 86 L N 0.047 121.269 121.223 -0.002 0.000 2.513 86 L HA 0.393 4.733 4.340 -0.000 0.000 0.272 86 L C 0.324 177.193 176.870 -0.002 0.000 1.187 86 L CA -0.383 54.456 54.840 -0.001 0.000 0.895 86 L CB -0.536 41.523 42.059 -0.001 0.000 1.147 86 L HN 0.586 nan 8.230 nan 0.000 0.483 87 D N 4.883 125.282 120.400 -0.002 0.000 2.349 87 D HA 0.111 4.751 4.640 -0.000 0.000 0.266 87 D C -1.555 174.744 176.300 -0.002 0.000 1.293 87 D CA -1.790 52.209 54.000 -0.002 0.000 0.926 87 D CB 1.257 42.056 40.800 -0.002 0.000 1.090 87 D HN 0.420 nan 8.370 nan 0.000 0.502 88 P HA -0.083 nan 4.420 nan 0.000 0.220 88 P C 0.662 177.961 177.300 -0.002 0.000 1.144 88 P CA 0.842 63.941 63.100 -0.002 0.000 0.800 88 P CB 0.349 32.048 31.700 -0.002 0.000 0.772 89 S N -1.866 113.833 115.700 -0.002 0.000 2.556 89 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 89 S C 0.410 175.010 174.600 -0.001 0.000 0.970 89 S CA -0.023 58.176 58.200 -0.002 0.000 0.912 89 S CB -0.054 63.145 63.200 -0.002 0.000 0.790 89 S HN 0.207 nan 8.310 nan 0.000 0.504 94 K N 0.219 120.619 120.400 -0.001 0.000 2.469 94 K HA 0.788 5.108 4.320 -0.000 0.000 0.254 94 K C -1.073 175.526 176.600 -0.002 0.000 0.939 94 K CA -0.690 55.596 56.287 -0.001 0.000 0.812 94 K CB 1.046 33.546 32.500 -0.001 0.000 1.301 94 K HN 0.592 nan 8.250 nan 0.000 0.433 95 L N 1.244 122.465 121.223 -0.003 0.000 2.375 95 L HA 0.652 4.992 4.340 -0.000 0.000 0.268 95 L C -0.126 176.741 176.870 -0.005 0.000 1.058 95 L CA -1.161 53.676 54.840 -0.004 0.000 0.803 95 L CB 1.554 43.610 42.059 -0.005 0.000 1.212 95 L HN 0.646 nan 8.230 nan 0.000 0.451 96 I N 1.904 122.470 120.570 -0.007 0.000 2.382 96 I HA 0.503 4.673 4.170 -0.000 0.000 0.285 96 I C -0.188 175.923 176.117 -0.011 0.000 1.007 96 I CA -0.242 61.053 61.300 -0.008 0.000 1.142 96 I CB 1.576 39.570 38.000 -0.009 0.000 1.289 96 I HN 0.561 nan 8.210 nan 0.000 0.453 97 A N 5.055 127.869 122.820 -0.009 0.000 2.331 97 A HA 0.868 5.188 4.320 -0.000 0.000 0.320 97 A C 0.031 177.609 177.584 -0.010 0.000 1.138 97 A CA -0.605 51.425 52.037 -0.011 0.000 0.790 97 A CB 1.183 20.178 19.000 -0.008 0.000 1.206 97 A HN 0.774 nan 8.150 nan 0.000 0.470 98 A N 2.109 124.921 122.820 -0.013 0.000 2.462 98 A HA 0.552 4.872 4.320 -0.000 0.000 0.243 98 A C 0.963 178.543 177.584 -0.007 0.000 1.076 98 A CA 0.587 52.617 52.037 -0.012 0.000 0.773 98 A CB -0.306 18.684 19.000 -0.016 0.000 1.010 98 A HN 1.580 nan 8.150 nan 0.000 0.493 99 T N -0.735 113.817 114.554 -0.004 0.000 2.881 99 T HA 0.306 4.656 4.350 -0.000 0.000 0.278 99 T C 0.940 175.640 174.700 -0.000 0.000 0.982 99 T CA -0.201 61.898 62.100 -0.002 0.000 0.989 99 T CB 1.054 69.922 68.868 0.001 0.000 1.058 99 T HN 0.634 nan 8.240 nan 0.000 0.529 100 E N 0.209 120.409 120.200 0.000 0.000 2.118 100 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 100 E C 1.818 178.421 176.600 0.004 0.000 0.992 100 E CA 1.458 57.859 56.400 0.002 0.000 0.804 100 E CB -0.104 29.597 29.700 0.002 0.000 0.741 100 E HN 0.898 nan 8.360 nan 0.000 0.458 101 E N -0.795 119.408 120.200 0.005 0.000 2.077 101 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 101 E C 2.014 178.620 176.600 0.011 0.000 0.989 101 E CA 0.993 57.397 56.400 0.008 0.000 0.800 101 E CB -0.271 29.433 29.700 0.007 0.000 0.746 101 E HN 0.314 nan 8.360 nan 0.000 0.452 102 G N 0.962 109.767 108.800 0.009 0.000 2.446 102 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 102 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 102 G C 1.570 176.477 174.900 0.011 0.000 1.168 102 G CA 0.859 45.965 45.100 0.010 0.000 0.771 102 G HN 0.186 nan 8.290 nan 0.000 0.551 103 R N -0.044 120.460 120.500 0.006 0.000 2.092 103 R HA 0.037 4.377 4.340 -0.000 0.000 0.231 103 R C 2.815 179.125 176.300 0.016 0.000 1.119 103 R CA 0.951 57.055 56.100 0.007 0.000 0.970 103 R CB -0.293 30.008 30.300 0.002 0.000 0.864 103 R HN 0.293 nan 8.270 nan 0.000 0.440 104 R N 0.520 121.029 120.500 0.015 0.000 2.073 104 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 104 R C 2.328 178.644 176.300 0.027 0.000 1.134 104 R CA 1.168 57.279 56.100 0.018 0.000 0.952 104 R CB -0.559 29.749 30.300 0.013 0.000 0.850 104 R HN 0.113 nan 8.270 nan 0.000 0.433 105 L N 1.422 122.664 121.223 0.031 0.000 2.083 105 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 105 L C 2.483 179.398 176.870 0.074 0.000 1.083 105 L CA 1.657 56.523 54.840 0.044 0.000 0.752 105 L CB -0.508 41.577 42.059 0.043 0.000 0.899 105 L HN 0.022 nan 8.230 nan 0.000 0.433 106 R N 0.051 120.596 120.500 0.076 0.000 2.083 106 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 106 R C 1.826 178.200 176.300 0.124 0.000 1.137 106 R CA 2.106 58.274 56.100 0.114 0.000 0.951 106 R CB -0.798 29.527 30.300 0.041 0.000 0.851 106 R HN 0.443 nan 8.270 nan 0.000 0.434 107 D N 0.390 120.831 120.400 0.069 0.000 2.117 107 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 107 D C 1.583 177.911 176.300 0.047 0.000 0.987 107 D CA 1.564 55.596 54.000 0.053 0.000 0.829 107 D CB -0.515 40.304 40.800 0.031 0.000 0.961 107 D HN 0.348 nan 8.370 nan 0.000 0.460 108 D N 0.339 120.762 120.400 0.039 0.000 2.084 108 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 108 D C 1.946 178.250 176.300 0.006 0.000 0.990 108 D CA 1.869 55.880 54.000 0.019 0.000 0.826 108 D CB -0.204 40.605 40.800 0.015 0.000 0.971 108 D HN 0.075 nan 8.370 nan 0.000 0.453 109 A N 0.483 123.319 122.820 0.027 0.000 1.940 109 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 109 A C 2.162 179.674 177.584 -0.120 0.000 1.176 109 A CA 2.075 54.083 52.037 -0.048 0.000 0.631 109 A CB -0.788 18.233 19.000 0.036 0.000 0.814 109 A HN 0.351 nan 8.150 nan 0.000 0.446 110 K N -0.244 120.184 120.400 0.046 0.000 2.097 110 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 110 K C 2.105 178.684 176.600 -0.035 0.000 1.049 110 K CA 1.283 57.602 56.287 0.054 0.000 0.933 110 K CB -0.368 32.217 32.500 0.141 0.000 0.717 110 K HN 0.345 nan 8.250 nan 0.000 0.442 111 A N 1.623 124.429 122.820 -0.025 0.000 1.908 111 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 111 A C 2.088 179.631 177.584 -0.067 0.000 1.181 111 A CA 1.601 53.619 52.037 -0.032 0.000 0.627 111 A CB -0.478 18.512 19.000 -0.017 0.000 0.818 111 A HN 0.387 nan 8.150 nan 0.000 0.445 112 R N -0.752 119.692 120.500 -0.094 0.000 2.075 112 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 112 R C 2.015 178.212 176.300 -0.172 0.000 1.126 112 R CA 1.364 57.396 56.100 -0.114 0.000 0.963 112 R CB -0.664 29.566 30.300 -0.118 0.000 0.858 112 R HN 0.371 nan 8.270 nan 0.000 0.435 113 V N 1.868 121.622 119.914 -0.267 0.000 2.295 113 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 113 V C 1.556 177.376 176.094 -0.457 0.000 1.049 113 V CA 2.004 64.061 62.300 -0.405 0.000 1.024 113 V CB -0.462 31.067 31.823 -0.490 0.000 0.648 113 V HN 0.255 nan 8.190 nan 0.000 0.447 114 D N 0.321 120.570 120.400 -0.253 0.000 2.144 114 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 114 D C 2.201 178.477 176.300 -0.041 0.000 0.984 114 D CA 1.571 55.498 54.000 -0.123 0.000 0.834 114 D CB -0.326 40.460 40.800 -0.024 0.000 0.955 114 D HN 0.453 nan 8.370 nan 0.000 0.465 115 A N 1.002 123.791 122.820 -0.052 0.000 1.902 115 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 115 A C 2.323 179.926 177.584 0.031 0.000 1.181 115 A CA 2.178 54.212 52.037 -0.005 0.000 0.623 115 A CB -0.720 18.267 19.000 -0.022 0.000 0.818 115 A HN 0.236 nan 8.150 nan 0.000 0.443 116 A N -0.674 122.145 122.820 -0.000 0.000 1.902 116 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 116 A C 1.917 179.685 177.584 0.307 0.000 1.181 116 A CA 1.660 53.757 52.037 0.100 0.000 0.623 116 A CB -1.055 17.972 19.000 0.045 0.000 0.818 116 A HN 0.767 nan 8.150 nan 0.000 0.443 117 H N -1.055 118.142 119.070 0.211 0.000 2.319 117 H HA -0.096 4.460 4.556 0.000 0.000 0.299 117 H C 2.456 178.007 175.328 0.373 0.000 1.092 117 H CA 0.400 56.651 56.048 0.338 0.000 1.302 117 H CB -0.181 29.718 29.762 0.229 0.000 1.373 117 H HN 0.544 nan 8.280 nan 0.000 0.497 118 G N 0.550 109.553 108.800 0.338 0.000 2.505 118 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.220 118 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.220 118 G C 1.999 176.996 174.900 0.162 0.000 1.145 118 G CA 1.614 46.849 45.100 0.225 0.000 0.761 118 G HN 0.504 nan 8.290 nan 0.000 0.571 119 R N -0.496 120.066 120.500 0.104 0.000 2.096 119 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 119 R C 2.309 178.499 176.300 -0.183 0.000 1.127 119 R CA 1.939 57.998 56.100 -0.069 0.000 0.968 119 R CB -1.259 28.943 30.300 -0.164 0.000 0.861 119 R HN 0.587 nan 8.270 nan 0.000 0.440 120 Y N -1.678 118.598 120.300 -0.040 0.000 2.397 120 Y HA 0.227 4.777 4.550 -0.000 0.000 0.292 120 Y C 1.670 177.311 175.900 -0.430 0.000 1.115 120 Y CA 0.923 58.852 58.100 -0.284 0.000 1.208 120 Y CB 0.369 38.554 38.460 -0.459 0.000 1.046 120 Y HN 0.247 nan 8.280 nan 0.000 0.552 121 F N -0.355 119.688 119.950 0.155 0.000 2.704 121 F HA 0.129 4.656 4.527 -0.000 0.000 0.304 121 F C 0.927 176.761 175.800 0.056 0.000 1.094 121 F CA -0.413 57.643 58.000 0.092 0.000 1.275 121 F CB 0.075 39.120 39.000 0.076 0.000 1.073 121 F HN -0.175 nan 8.300 nan 0.000 0.586 122 E N 0.685 120.985 120.200 0.167 0.000 2.480 122 E HA 0.273 4.623 4.350 -0.000 0.000 0.258 122 E C 1.189 177.825 176.600 0.059 0.000 0.984 122 E CA 1.040 57.496 56.400 0.095 0.000 0.930 122 E CB 0.217 29.947 29.700 0.051 0.000 0.936 122 E HN 0.495 nan 8.360 nan 0.000 0.466 123 G N 4.274 113.109 108.800 0.059 0.000 2.284 123 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 123 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 123 G C 0.252 175.185 174.900 0.054 0.000 1.009 123 G CA -0.020 45.105 45.100 0.041 0.000 0.625 123 G HN 0.564 nan 8.290 nan 0.000 0.501 124 I N 3.299 123.921 120.570 0.087 0.000 2.371 124 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 124 I C -1.856 174.313 176.117 0.086 0.000 1.028 124 I CA -2.040 59.319 61.300 0.098 0.000 1.345 124 I CB 1.190 39.287 38.000 0.162 0.000 1.407 124 I HN -0.103 nan 8.210 nan 0.000 0.501 125 P HA -0.019 nan 4.420 nan 0.000 0.262 125 P C 0.035 177.362 177.300 0.044 0.000 1.182 125 P CA 0.041 63.168 63.100 0.045 0.000 0.761 125 P CB 0.481 32.202 31.700 0.035 0.000 0.795 126 D N 0.814 121.234 120.400 0.034 0.000 2.158 126 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 126 D C 1.841 178.148 176.300 0.012 0.000 0.995 126 D CA 1.694 55.707 54.000 0.021 0.000 0.846 126 D CB -0.703 40.107 40.800 0.015 0.000 0.941 126 D HN 0.399 nan 8.370 nan 0.000 0.456 127 T N -0.059 114.503 114.554 0.014 0.000 2.665 127 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 127 T C 2.040 176.747 174.700 0.011 0.000 1.035 127 T CA 1.531 63.638 62.100 0.010 0.000 1.151 127 T CB -0.333 68.543 68.868 0.012 0.000 0.862 127 T HN -0.040 nan 8.240 nan 0.000 0.438 128 V N 1.063 120.990 119.914 0.022 0.000 2.358 128 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 128 V C 2.807 178.915 176.094 0.023 0.000 1.047 128 V CA 1.622 63.939 62.300 0.029 0.000 1.035 128 V CB -0.582 31.268 31.823 0.045 0.000 0.658 128 V HN 0.408 nan 8.190 nan 0.000 0.452 129 V N 0.668 120.593 119.914 0.019 0.000 2.295 129 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 129 V C 2.096 178.151 176.094 -0.065 0.000 1.049 129 V CA 2.441 64.721 62.300 -0.033 0.000 1.024 129 V CB -1.124 30.659 31.823 -0.066 0.000 0.648 129 V HN 0.620 nan 8.190 nan 0.000 0.447 130 N N -0.291 118.384 118.700 -0.042 0.000 2.104 130 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 130 N C 1.329 176.822 175.510 -0.028 0.000 1.024 130 N CA 0.896 53.923 53.050 -0.038 0.000 0.853 130 N CB -0.019 38.455 38.487 -0.022 0.000 1.008 130 N HN 0.572 nan 8.380 nan 0.000 0.424 134 D N 0.794 121.189 120.400 -0.009 0.000 2.097 134 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 134 D C 1.311 177.621 176.300 0.017 0.000 0.989 134 D CA 2.238 56.241 54.000 0.005 0.000 0.827 134 D CB -0.222 40.578 40.800 -0.000 0.000 0.966 134 D HN 0.292 nan 8.370 nan 0.000 0.456 135 T N 1.280 115.840 114.554 0.011 0.000 2.708 135 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 135 T C 2.245 176.955 174.700 0.018 0.000 1.037 135 T CA 0.617 62.725 62.100 0.014 0.000 1.146 135 T CB -0.308 68.566 68.868 0.010 0.000 0.865 135 T HN 0.117 nan 8.240 nan 0.000 0.435 136 L N 0.637 121.869 121.223 0.016 0.000 2.083 136 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 136 L C 2.881 179.781 176.870 0.049 0.000 1.083 136 L CA 1.303 56.153 54.840 0.016 0.000 0.752 136 L CB -0.571 41.491 42.059 0.005 0.000 0.899 136 L HN 0.317 nan 8.230 nan 0.000 0.433 137 Q N -0.348 119.507 119.800 0.092 0.000 2.079 137 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 137 Q C 2.453 178.559 176.000 0.176 0.000 0.974 137 Q CA 1.860 57.784 55.803 0.202 0.000 0.840 137 Q CB -0.128 28.695 28.738 0.141 0.000 0.898 137 Q HN 0.595 nan 8.270 nan 0.000 0.430 138 S N -0.098 115.655 115.700 0.089 0.000 2.447 138 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 138 S C 1.762 176.387 174.600 0.042 0.000 1.006 138 S CA 0.744 58.983 58.200 0.065 0.000 0.957 138 S CB -0.211 63.011 63.200 0.037 0.000 0.773 138 S HN 0.296 nan 8.310 nan 0.000 0.507 139 I N 1.193 121.775 120.570 0.019 0.000 2.556 139 I HA 0.146 4.316 4.170 -0.000 0.000 0.251 139 I C 2.981 179.051 176.117 -0.079 0.000 1.105 139 I CA 0.767 62.055 61.300 -0.021 0.000 1.436 139 I CB -0.527 37.457 38.000 -0.027 0.000 1.139 139 I HN 0.389 nan 8.210 nan 0.000 0.438 140 A N 0.909 123.648 122.820 -0.135 0.000 1.930 140 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 140 A C 0.844 178.068 177.584 -0.600 0.000 1.175 140 A CA 1.235 53.025 52.037 -0.411 0.000 0.627 140 A CB -0.479 18.190 19.000 -0.551 0.000 0.815 140 A HN 0.384 nan 8.150 nan 0.000 0.443 141 F N 0.327 120.271 119.950 -0.011 0.000 2.449 141 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 141 F C -2.574 173.221 175.800 -0.009 0.000 1.180 141 F CA -2.549 55.445 58.000 -0.010 0.000 1.209 141 F CB 0.573 39.566 39.000 -0.011 0.000 1.440 141 F HN -0.042 nan 8.300 nan 0.000 0.526 142 P HA 0.189 nan 4.420 nan 0.000 0.266 142 P C 0.503 177.844 177.300 0.068 0.000 1.195 142 P CA 0.398 63.534 63.100 0.060 0.000 0.768 142 P CB 0.550 32.264 31.700 0.023 0.000 0.838 143 T N 0.000 114.584 114.554 0.051 0.000 3.816 143 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 143 T CA 0.000 62.123 62.100 0.039 0.000 1.349 143 T CB 0.000 68.886 68.868 0.030 0.000 0.612 143 T HN 0.000 nan 8.240 nan 0.000 0.658