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 3is8_1_R DATA FIRST_RESID 2 DATA SEQUENCE KGDKKVIQHL NKILGNELIA INQYFLHSRM WNDWGLKRLG AHEYHESIDE DATA SEQUENCE MKHADKLIER ILFLEGLPNL QDLGKLLIGE NTQEMLQCDL NLELKATKDL DATA SEQUENCE REAIVHCEQV HDYVSRDLLK DILESEEEHI DYLETQLGLI QKVGLENYLQ DATA SEQUENCE SHMHE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.531 176.600 -0.115 0.000 0.988 2 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 2 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 3 G N 1.168 109.894 108.800 -0.124 0.000 2.606 3 G HA2 0.127 4.086 3.960 -0.000 0.000 0.252 3 G HA3 0.127 4.086 3.960 -0.000 0.000 0.252 3 G C -0.588 174.279 174.900 -0.056 0.000 1.206 3 G CA -0.397 44.655 45.100 -0.080 0.000 0.861 3 G HN 0.528 nan 8.290 nan 0.000 0.561 4 D N 0.020 120.397 120.400 -0.039 0.000 2.425 4 D HA 0.018 4.658 4.640 -0.000 0.000 0.247 4 D C 1.473 177.747 176.300 -0.043 0.000 1.147 4 D CA -0.184 53.798 54.000 -0.030 0.000 0.879 4 D CB 1.169 41.963 40.800 -0.011 0.000 1.179 4 D HN 0.181 nan 8.370 nan 0.000 0.456 5 K N 3.502 123.876 120.400 -0.043 0.000 2.074 5 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 5 K C 1.833 178.379 176.600 -0.090 0.000 1.048 5 K CA 1.327 57.580 56.287 -0.056 0.000 0.926 5 K CB -0.072 32.401 32.500 -0.045 0.000 0.713 5 K HN 0.480 nan 8.250 nan 0.000 0.444 6 K N -0.208 120.119 120.400 -0.120 0.000 2.243 6 K HA 0.089 4.409 4.320 -0.000 0.000 0.201 6 K C 2.133 178.565 176.600 -0.280 0.000 1.051 6 K CA 0.930 57.066 56.287 -0.251 0.000 0.970 6 K CB -0.308 32.000 32.500 -0.321 0.000 0.755 6 K HN 0.183 nan 8.250 nan 0.000 0.465 7 V N 1.890 121.700 119.914 -0.173 0.000 2.358 7 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 7 V C 2.311 178.395 176.094 -0.017 0.000 1.047 7 V CA 1.413 63.678 62.300 -0.058 0.000 1.035 7 V CB -0.338 31.471 31.823 -0.024 0.000 0.658 7 V HN 0.179 nan 8.190 nan 0.000 0.452 8 I N -0.113 120.432 120.570 -0.041 0.000 2.226 8 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 8 I C 2.672 178.766 176.117 -0.039 0.000 1.100 8 I CA 1.990 63.272 61.300 -0.030 0.000 1.374 8 I CB -0.357 37.620 38.000 -0.039 0.000 1.057 8 I HN 0.417 nan 8.210 nan 0.000 0.413 9 Q N 0.266 120.016 119.800 -0.083 0.000 2.084 9 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 9 Q C 2.277 178.209 176.000 -0.114 0.000 0.978 9 Q CA 1.564 57.297 55.803 -0.116 0.000 0.844 9 Q CB -0.116 28.519 28.738 -0.172 0.000 0.898 9 Q HN 0.546 nan 8.270 nan 0.000 0.426 10 H N 0.409 119.413 119.070 -0.110 0.000 2.353 10 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 10 H C 2.220 177.520 175.328 -0.046 0.000 1.090 10 H CA 1.599 57.599 56.048 -0.080 0.000 1.327 10 H CB -0.048 29.656 29.762 -0.097 0.000 1.383 10 H HN 0.316 nan 8.280 nan 0.000 0.508 11 L N 0.454 121.730 121.223 0.088 0.000 2.131 11 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 11 L C 2.275 179.162 176.870 0.029 0.000 1.092 11 L CA 0.804 55.672 54.840 0.048 0.000 0.759 11 L CB -0.304 41.775 42.059 0.034 0.000 0.903 11 L HN 0.203 nan 8.230 nan 0.000 0.435 12 N N 0.115 118.821 118.700 0.010 0.000 2.270 12 N HA -0.157 4.583 4.740 -0.000 0.000 0.181 12 N C 1.779 177.288 175.510 -0.002 0.000 1.016 12 N CA 0.954 54.003 53.050 -0.003 0.000 0.870 12 N CB 0.071 38.546 38.487 -0.020 0.000 0.979 12 N HN 0.322 nan 8.380 nan 0.000 0.431 13 K N 0.669 121.069 120.400 0.000 0.000 2.031 13 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 13 K C 1.742 178.358 176.600 0.026 0.000 1.049 13 K CA 0.711 57.001 56.287 0.006 0.000 0.939 13 K CB 0.083 32.586 32.500 0.005 0.000 0.717 13 K HN -0.061 nan 8.250 nan 0.000 0.438 14 I N 1.766 122.363 120.570 0.044 0.000 2.208 14 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 14 I C 2.356 178.492 176.117 0.032 0.000 1.097 14 I CA 0.925 62.249 61.300 0.041 0.000 1.363 14 I CB -1.271 36.752 38.000 0.039 0.000 1.051 14 I HN 0.290 nan 8.210 nan 0.000 0.413 15 L N 1.669 122.908 121.223 0.026 0.000 2.042 15 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 15 L C 2.407 179.282 176.870 0.008 0.000 1.076 15 L CA 2.246 57.098 54.840 0.020 0.000 0.749 15 L CB -1.318 40.750 42.059 0.014 0.000 0.893 15 L HN 0.214 nan 8.230 nan 0.000 0.432 16 G N -0.754 108.047 108.800 0.002 0.000 2.440 16 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.218 16 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.218 16 G C 1.397 176.291 174.900 -0.010 0.000 1.154 16 G CA 1.078 46.174 45.100 -0.008 0.000 0.767 16 G HN 0.615 nan 8.290 nan 0.000 0.552 17 N N 0.269 118.971 118.700 0.003 0.000 2.120 17 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 17 N C 2.082 177.587 175.510 -0.009 0.000 1.024 17 N CA 1.065 54.117 53.050 0.002 0.000 0.852 17 N CB -0.046 38.456 38.487 0.025 0.000 1.003 17 N HN 0.223 nan 8.380 nan 0.000 0.424 18 E N 1.200 121.407 120.200 0.012 0.000 2.077 18 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 18 E C 2.185 178.760 176.600 -0.041 0.000 0.989 18 E CA 0.709 57.118 56.400 0.014 0.000 0.800 18 E CB -0.333 29.402 29.700 0.059 0.000 0.746 18 E HN 0.459 nan 8.360 nan 0.000 0.452 19 L N 0.494 121.695 121.223 -0.037 0.000 2.127 19 L HA -0.166 4.173 4.340 -0.000 0.000 0.211 19 L C 2.543 179.363 176.870 -0.083 0.000 1.089 19 L CA 0.869 55.676 54.840 -0.055 0.000 0.757 19 L CB -0.429 41.605 42.059 -0.041 0.000 0.899 19 L HN 0.085 nan 8.230 nan 0.000 0.434 20 I N -0.203 120.315 120.570 -0.087 0.000 2.286 20 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 20 I C 2.805 178.794 176.117 -0.213 0.000 1.104 20 I CA 1.067 62.299 61.300 -0.114 0.000 1.397 20 I CB -0.400 37.550 38.000 -0.084 0.000 1.072 20 I HN 0.167 nan 8.210 nan 0.000 0.417 21 A N 1.016 123.672 122.820 -0.273 0.000 1.933 21 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 21 A C 2.301 179.527 177.584 -0.596 0.000 1.175 21 A CA 1.408 53.073 52.037 -0.620 0.000 0.628 21 A CB -0.814 17.925 19.000 -0.436 0.000 0.814 21 A HN 0.364 nan 8.150 nan 0.000 0.444 22 I N -0.006 120.416 120.570 -0.248 0.000 2.127 22 I HA -0.312 3.857 4.170 -0.000 0.000 0.241 22 I C 2.128 178.215 176.117 -0.050 0.000 1.075 22 I CA 1.727 62.963 61.300 -0.108 0.000 1.334 22 I CB -0.435 37.521 38.000 -0.074 0.000 1.040 22 I HN 0.314 nan 8.210 nan 0.000 0.405 23 N N 0.138 118.786 118.700 -0.086 0.000 2.250 23 N HA -0.178 4.562 4.740 -0.000 0.000 0.181 23 N C 1.712 177.197 175.510 -0.042 0.000 1.017 23 N CA 0.765 53.798 53.050 -0.029 0.000 0.866 23 N CB -0.290 38.162 38.487 -0.058 0.000 0.985 23 N HN 0.381 nan 8.380 nan 0.000 0.429 24 Q N -0.571 119.134 119.800 -0.157 0.000 2.050 24 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 24 Q C 1.137 177.104 176.000 -0.054 0.000 0.980 24 Q CA 1.348 57.023 55.803 -0.213 0.000 0.840 24 Q CB -0.048 28.552 28.738 -0.231 0.000 0.898 24 Q HN 0.363 nan 8.270 nan 0.000 0.424 25 Y N -0.843 119.478 120.300 0.035 0.000 2.263 25 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 25 Y C 1.945 177.920 175.900 0.126 0.000 1.130 25 Y CA 0.355 58.540 58.100 0.142 0.000 1.179 25 Y CB -1.011 37.569 38.460 0.200 0.000 0.998 25 Y HN 0.188 nan 8.280 nan 0.000 0.532 26 F N -0.000 120.048 119.950 0.163 0.000 2.126 26 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 26 F C 2.279 178.133 175.800 0.089 0.000 1.096 26 F CA 1.104 59.185 58.000 0.134 0.000 1.255 26 F CB -0.440 38.603 39.000 0.072 0.000 0.997 26 F HN 0.049 nan 8.300 nan 0.000 0.479 27 L N 0.085 121.386 121.223 0.130 0.000 1.994 27 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 27 L C 2.320 179.147 176.870 -0.071 0.000 1.071 27 L CA 2.122 56.965 54.840 0.004 0.000 0.745 27 L CB -1.365 40.656 42.059 -0.064 0.000 0.892 27 L HN 0.238 nan 8.230 nan 0.000 0.431 28 H N -1.516 117.494 119.070 -0.101 0.000 2.319 28 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 28 H C 2.474 177.669 175.328 -0.222 0.000 1.097 28 H CA 1.441 57.305 56.048 -0.306 0.000 1.285 28 H CB -0.137 29.486 29.762 -0.230 0.000 1.368 28 H HN 0.503 nan 8.280 nan 0.000 0.495 29 S N 0.335 116.126 115.700 0.151 0.000 2.365 29 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 29 S C 2.180 176.788 174.600 0.013 0.000 1.039 29 S CA 1.509 59.818 58.200 0.182 0.000 1.033 29 S CB -0.008 63.204 63.200 0.020 0.000 0.887 29 S HN 0.217 nan 8.310 nan 0.000 0.447 30 R N 0.449 120.855 120.500 -0.157 0.000 2.148 30 R HA 0.278 4.618 4.340 -0.000 0.000 0.223 30 R C 2.348 178.525 176.300 -0.205 0.000 1.088 30 R CA 1.213 57.215 56.100 -0.163 0.000 0.985 30 R CB -0.625 29.589 30.300 -0.144 0.000 0.880 30 R HN 0.530 nan 8.270 nan 0.000 0.451 31 M N -1.617 117.784 119.600 -0.331 0.000 2.077 31 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 31 M C 1.493 177.350 176.300 -0.738 0.000 1.070 31 M CA 1.432 56.309 55.300 -0.704 0.000 1.125 31 M CB -0.313 31.764 32.600 -0.872 0.000 1.339 31 M HN 0.164 nan 8.290 nan 0.000 0.409 32 W N 1.240 122.352 121.300 -0.314 0.000 2.342 32 W HA -0.137 4.523 4.660 -0.000 0.000 0.297 32 W C 2.017 178.527 176.519 -0.015 0.000 1.213 32 W CA 1.312 58.640 57.345 -0.028 0.000 1.251 32 W CB -1.440 28.070 29.460 0.082 0.000 1.136 32 W HN 0.441 nan 8.180 nan 0.000 0.526 33 N N 0.209 118.993 118.700 0.141 0.000 2.120 33 N HA -0.215 4.524 4.740 -0.000 0.000 0.188 33 N C 1.296 176.840 175.510 0.057 0.000 1.024 33 N CA 1.704 54.804 53.050 0.084 0.000 0.852 33 N CB -0.523 37.968 38.487 0.007 0.000 1.003 33 N HN 0.048 nan 8.380 nan 0.000 0.424 34 D N -0.079 120.292 120.400 -0.049 0.000 2.219 34 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 34 D C 1.010 177.361 176.300 0.084 0.000 0.970 34 D CA 0.796 54.767 54.000 -0.048 0.000 0.851 34 D CB 0.036 40.732 40.800 -0.173 0.000 0.943 34 D HN 0.293 nan 8.370 nan 0.000 0.488 35 W N 0.309 121.664 121.300 0.092 0.000 3.180 35 W HA 0.375 5.035 4.660 -0.000 0.000 0.254 35 W C 1.716 178.291 176.519 0.094 0.000 1.318 35 W CA 0.867 58.270 57.345 0.097 0.000 1.608 35 W CB -0.539 29.003 29.460 0.136 0.000 1.124 35 W HN 0.240 nan 8.180 nan 0.000 0.694 36 G N 0.517 109.485 108.800 0.279 0.000 2.159 36 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.256 36 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.256 36 G C 0.138 175.136 174.900 0.163 0.000 0.977 36 G CA -0.159 45.051 45.100 0.183 0.000 0.652 36 G HN 0.202 nan 8.290 nan 0.000 0.531 37 L N 0.881 122.248 121.223 0.241 0.000 2.512 37 L HA 0.300 4.639 4.340 -0.000 0.000 0.247 37 L C 1.704 178.643 176.870 0.116 0.000 1.204 37 L CA -0.614 54.327 54.840 0.168 0.000 1.153 37 L CB 0.360 42.577 42.059 0.263 0.000 1.415 37 L HN 0.071 nan 8.230 nan 0.000 0.406 38 K N 0.586 121.035 120.400 0.081 0.000 2.296 38 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 38 K C 1.806 178.437 176.600 0.051 0.000 1.048 38 K CA 0.511 56.844 56.287 0.077 0.000 0.966 38 K CB 0.269 32.815 32.500 0.075 0.000 0.754 38 K HN 0.416 nan 8.250 nan 0.000 0.466 39 R N 1.063 121.583 120.500 0.034 0.000 2.080 39 R HA 0.092 4.432 4.340 -0.000 0.000 0.222 39 R C 2.361 178.682 176.300 0.036 0.000 1.107 39 R CA 0.402 56.531 56.100 0.048 0.000 0.980 39 R CB -0.065 30.264 30.300 0.048 0.000 0.879 39 R HN 0.050 nan 8.270 nan 0.000 0.439 40 L N -0.396 120.765 121.223 -0.104 0.000 2.012 40 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 40 L C 2.500 179.295 176.870 -0.125 0.000 1.073 40 L CA 1.588 56.194 54.840 -0.390 0.000 0.748 40 L CB -0.728 40.681 42.059 -1.083 0.000 0.891 40 L HN 0.408 nan 8.230 nan 0.000 0.431 41 G N -0.608 108.237 108.800 0.075 0.000 2.476 41 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 41 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 41 G C 1.714 176.713 174.900 0.165 0.000 1.164 41 G CA 0.918 46.155 45.100 0.229 0.000 0.768 41 G HN 0.499 nan 8.290 nan 0.000 0.560 42 A N -0.444 122.439 122.820 0.104 0.000 1.898 42 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 42 A C 2.172 179.835 177.584 0.131 0.000 1.181 42 A CA 1.778 53.879 52.037 0.106 0.000 0.620 42 A CB -0.740 18.287 19.000 0.045 0.000 0.819 42 A HN 0.451 nan 8.150 nan 0.000 0.442 43 H N -0.369 118.708 119.070 0.011 0.000 2.353 43 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 43 H C 2.051 177.355 175.328 -0.039 0.000 1.090 43 H CA 2.006 58.007 56.048 -0.079 0.000 1.327 43 H CB 0.009 29.666 29.762 -0.176 0.000 1.383 43 H HN 0.570 nan 8.280 nan 0.000 0.508 44 E N -0.076 120.271 120.200 0.244 0.000 2.106 44 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 44 E C 2.147 178.878 176.600 0.219 0.000 0.984 44 E CA 0.975 57.540 56.400 0.274 0.000 0.806 44 E CB -0.545 29.458 29.700 0.504 0.000 0.750 44 E HN 0.479 nan 8.360 nan 0.000 0.458 45 Y N 0.009 120.355 120.300 0.075 0.000 2.128 45 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 45 Y C 2.310 178.246 175.900 0.062 0.000 1.154 45 Y CA 2.519 60.635 58.100 0.027 0.000 1.149 45 Y CB -0.763 37.684 38.460 -0.023 0.000 0.976 45 Y HN 0.316 nan 8.280 nan 0.000 0.505 46 H N -0.021 118.972 119.070 -0.129 0.000 2.352 46 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 46 H C 2.008 177.181 175.328 -0.260 0.000 1.097 46 H CA 2.199 58.090 56.048 -0.262 0.000 1.311 46 H CB 0.036 29.606 29.762 -0.320 0.000 1.377 46 H HN 0.358 nan 8.280 nan 0.000 0.504 47 E N -0.246 119.882 120.200 -0.120 0.000 2.072 47 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 47 E C 2.457 179.061 176.600 0.006 0.000 0.985 47 E CA 1.032 57.331 56.400 -0.169 0.000 0.801 47 E CB -0.515 28.991 29.700 -0.325 0.000 0.750 47 E HN 0.398 nan 8.360 nan 0.000 0.452 48 S N 0.492 116.252 115.700 0.099 0.000 2.383 48 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 48 S C 1.965 176.520 174.600 -0.075 0.000 1.030 48 S CA 0.614 58.901 58.200 0.145 0.000 1.002 48 S CB -0.037 63.306 63.200 0.237 0.000 0.829 48 S HN 0.107 nan 8.310 nan 0.000 0.467 49 I N 1.870 122.280 120.570 -0.266 0.000 2.252 49 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 49 I C 2.001 177.927 176.117 -0.320 0.000 1.102 49 I CA 1.296 62.400 61.300 -0.328 0.000 1.385 49 I CB -1.468 36.250 38.000 -0.470 0.000 1.064 49 I HN 0.281 nan 8.210 nan 0.000 0.414 50 D N 0.985 121.147 120.400 -0.398 0.000 2.133 50 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 50 D C 2.091 178.028 176.300 -0.606 0.000 0.997 50 D CA 1.160 54.876 54.000 -0.474 0.000 0.840 50 D CB -0.101 40.447 40.800 -0.419 0.000 0.947 50 D HN 0.328 nan 8.370 nan 0.000 0.452 51 E N -0.085 119.921 120.200 -0.324 0.000 2.152 51 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 51 E C 2.256 178.769 176.600 -0.144 0.000 0.983 51 E CA 0.324 56.607 56.400 -0.194 0.000 0.818 51 E CB -0.293 29.399 29.700 -0.014 0.000 0.758 51 E HN 0.423 nan 8.360 nan 0.000 0.467 52 M N 0.578 120.091 119.600 -0.146 0.000 2.149 52 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 52 M C 2.131 178.379 176.300 -0.088 0.000 1.064 52 M CA 1.482 56.720 55.300 -0.103 0.000 1.102 52 M CB -0.164 32.370 32.600 -0.111 0.000 1.369 52 M HN -0.030 nan 8.290 nan 0.000 0.408 53 K N -0.887 119.430 120.400 -0.139 0.000 2.103 53 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 53 K C 1.669 178.290 176.600 0.035 0.000 1.052 53 K CA 1.243 57.483 56.287 -0.078 0.000 0.945 53 K CB -0.298 32.133 32.500 -0.116 0.000 0.722 53 K HN 0.549 nan 8.250 nan 0.000 0.443 54 H N 0.189 119.251 119.070 -0.014 0.000 2.321 54 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 54 H C 2.234 177.562 175.328 -0.001 0.000 1.087 54 H CA 0.793 56.842 56.048 0.001 0.000 1.319 54 H CB -0.006 29.766 29.762 0.017 0.000 1.379 54 H HN 0.260 nan 8.280 nan 0.000 0.501 55 A N 1.087 123.974 122.820 0.112 0.000 1.883 55 A HA -0.266 4.053 4.320 -0.000 0.000 0.217 55 A C 2.067 179.673 177.584 0.037 0.000 1.186 55 A CA 1.977 54.047 52.037 0.054 0.000 0.624 55 A CB -0.542 18.468 19.000 0.016 0.000 0.822 55 A HN 0.405 nan 8.150 nan 0.000 0.444 56 D N -0.406 120.008 120.400 0.024 0.000 2.106 56 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 56 D C 1.890 178.206 176.300 0.028 0.000 0.997 56 D CA 1.786 55.795 54.000 0.015 0.000 0.834 56 D CB -0.205 40.597 40.800 0.003 0.000 0.956 56 D HN 0.468 nan 8.370 nan 0.000 0.448 57 K N -0.587 119.839 120.400 0.043 0.000 2.097 57 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 57 K C 2.303 178.926 176.600 0.039 0.000 1.050 57 K CA 0.571 56.882 56.287 0.040 0.000 0.938 57 K CB -0.043 32.488 32.500 0.051 0.000 0.718 57 K HN 0.197 nan 8.250 nan 0.000 0.442 58 L N 0.384 121.633 121.223 0.044 0.000 2.109 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 58 L C 2.147 179.040 176.870 0.039 0.000 1.086 58 L CA 0.939 55.803 54.840 0.040 0.000 0.760 58 L CB -0.273 41.809 42.059 0.039 0.000 0.910 58 L HN 0.154 nan 8.230 nan 0.000 0.437 59 I N -0.215 120.375 120.570 0.033 0.000 2.226 59 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 59 I C 2.412 178.553 176.117 0.041 0.000 1.100 59 I CA 1.390 62.708 61.300 0.029 0.000 1.374 59 I CB -0.220 37.790 38.000 0.018 0.000 1.057 59 I HN 0.273 nan 8.210 nan 0.000 0.413 60 E N 0.295 120.519 120.200 0.041 0.000 2.051 60 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 60 E C 2.226 178.882 176.600 0.093 0.000 0.991 60 E CA 1.173 57.604 56.400 0.052 0.000 0.799 60 E CB -0.073 29.643 29.700 0.027 0.000 0.748 60 E HN 0.210 nan 8.360 nan 0.000 0.449 61 R N 1.095 121.648 120.500 0.088 0.000 2.075 61 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 61 R C 2.012 178.403 176.300 0.152 0.000 1.126 61 R CA 1.225 57.409 56.100 0.140 0.000 0.963 61 R CB -0.484 29.874 30.300 0.096 0.000 0.858 61 R HN 0.157 nan 8.270 nan 0.000 0.435 62 I N 0.075 120.696 120.570 0.086 0.000 2.163 62 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 62 I C 1.690 177.836 176.117 0.048 0.000 1.085 62 I CA 0.856 62.187 61.300 0.052 0.000 1.347 62 I CB -0.303 37.715 38.000 0.030 0.000 1.044 62 I HN 0.186 nan 8.210 nan 0.000 0.408 63 L N -0.184 121.079 121.223 0.067 0.000 2.141 63 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 63 L C 2.278 179.201 176.870 0.087 0.000 1.094 63 L CA 1.738 56.614 54.840 0.059 0.000 0.763 63 L CB -1.298 40.799 42.059 0.064 0.000 0.908 63 L HN 0.215 nan 8.230 nan 0.000 0.437 64 F N 0.014 119.965 119.950 0.001 0.000 2.171 64 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 64 F C 2.015 177.816 175.800 0.001 0.000 1.090 64 F CA 1.336 59.337 58.000 0.002 0.000 1.293 64 F CB -0.259 38.744 39.000 0.005 0.000 1.013 64 F HN -0.007 nan 8.300 nan 0.000 0.486 65 L N 0.137 121.273 121.223 -0.146 0.000 2.610 65 L HA -0.005 4.335 4.340 -0.000 0.000 0.232 65 L C 0.541 177.305 176.870 -0.177 0.000 1.149 65 L CA 0.653 55.350 54.840 -0.237 0.000 0.872 65 L CB -0.572 41.439 42.059 -0.079 0.000 0.992 65 L HN 0.128 nan 8.230 nan 0.000 0.447 66 E N -0.534 119.587 120.200 -0.131 0.000 3.181 66 E HA -0.143 4.207 4.350 -0.000 0.000 0.293 66 E C 0.451 177.017 176.600 -0.057 0.000 0.936 66 E CA 0.755 57.101 56.400 -0.090 0.000 0.975 66 E CB -1.348 28.285 29.700 -0.111 0.000 1.496 66 E HN 0.551 nan 8.360 nan 0.000 0.429 67 G N -0.588 108.186 108.800 -0.042 0.000 2.531 67 G HA2 0.688 4.648 3.960 -0.000 0.000 0.313 67 G HA3 0.688 4.648 3.960 -0.000 0.000 0.313 67 G C -0.508 174.381 174.900 -0.018 0.000 1.238 67 G CA -0.846 44.236 45.100 -0.030 0.000 0.994 67 G HN 0.062 nan 8.290 nan 0.000 0.493 68 L N 1.273 122.486 121.223 -0.018 0.000 2.294 68 L HA 0.311 4.651 4.340 -0.000 0.000 0.283 68 L C -2.256 174.608 176.870 -0.011 0.000 1.015 68 L CA -1.580 53.252 54.840 -0.013 0.000 0.831 68 L CB 2.035 44.084 42.059 -0.017 0.000 1.217 68 L HN 0.252 nan 8.230 nan 0.000 0.420 69 P HA 0.083 nan 4.420 nan 0.000 0.271 69 P C -0.828 176.467 177.300 -0.009 0.000 1.218 69 P CA -0.325 62.773 63.100 -0.003 0.000 0.780 69 P CB 0.572 32.274 31.700 0.003 0.000 0.901 70 N N 2.638 121.332 118.700 -0.011 0.000 2.511 70 N HA 0.184 4.924 4.740 -0.000 0.000 0.249 70 N C -0.544 174.957 175.510 -0.015 0.000 0.971 70 N CA -0.190 52.852 53.050 -0.015 0.000 0.938 70 N CB 0.015 38.491 38.487 -0.018 0.000 1.131 70 N HN 0.128 nan 8.380 nan 0.000 0.505 71 L N 2.657 123.870 121.223 -0.016 0.000 2.808 71 L HA 0.303 4.643 4.340 -0.000 0.000 0.246 71 L C 1.790 178.646 176.870 -0.022 0.000 1.153 71 L CA 0.166 54.994 54.840 -0.019 0.000 0.956 71 L CB 0.318 42.365 42.059 -0.020 0.000 1.270 71 L HN 0.514 nan 8.230 nan 0.000 0.528 72 Q N 0.038 119.825 119.800 -0.021 0.000 2.204 72 Q HA 0.034 4.374 4.340 -0.000 0.000 0.198 72 Q C -0.072 175.915 176.000 -0.022 0.000 0.946 72 Q CA 1.009 56.800 55.803 -0.021 0.000 0.859 72 Q CB 0.454 29.180 28.738 -0.019 0.000 0.946 72 Q HN 0.251 nan 8.270 nan 0.000 0.474 73 D N 1.069 121.457 120.400 -0.021 0.000 2.347 73 D HA 0.200 4.839 4.640 -0.000 0.000 0.235 73 D C -0.975 175.311 176.300 -0.024 0.000 1.149 73 D CA -0.183 53.804 54.000 -0.021 0.000 0.850 73 D CB 1.054 41.841 40.800 -0.021 0.000 1.061 73 D HN 0.127 nan 8.370 nan 0.000 0.487 74 L N 2.634 123.842 121.223 -0.025 0.000 2.298 74 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 74 L C 0.529 177.383 176.870 -0.027 0.000 1.013 74 L CA -0.312 54.511 54.840 -0.029 0.000 0.824 74 L CB 1.446 43.485 42.059 -0.033 0.000 1.221 74 L HN 0.337 nan 8.230 nan 0.000 0.418 75 G N 3.384 112.168 108.800 -0.027 0.000 2.494 75 G HA2 0.141 4.101 3.960 -0.000 0.000 0.270 75 G HA3 0.141 4.101 3.960 -0.000 0.000 0.270 75 G C -0.733 174.152 174.900 -0.025 0.000 1.423 75 G CA -0.707 44.380 45.100 -0.022 0.000 1.055 75 G HN 0.683 nan 8.290 nan 0.000 0.536 76 K N -0.042 120.347 120.400 -0.019 0.000 2.316 76 K HA 0.233 4.553 4.320 -0.000 0.000 0.289 76 K C -0.571 176.016 176.600 -0.022 0.000 1.070 76 K CA -0.654 55.623 56.287 -0.016 0.000 0.928 76 K CB 0.281 32.778 32.500 -0.006 0.000 1.039 76 K HN 0.034 nan 8.250 nan 0.000 0.480 77 L N 5.746 126.950 121.223 -0.031 0.000 2.410 77 L HA 0.106 4.446 4.340 -0.000 0.000 0.273 77 L C -0.067 176.794 176.870 -0.016 0.000 1.144 77 L CA 0.409 55.223 54.840 -0.043 0.000 0.863 77 L CB 0.529 42.552 42.059 -0.060 0.000 1.140 77 L HN 0.508 nan 8.230 nan 0.000 0.463 78 L N 5.576 126.801 121.223 0.004 0.000 2.302 78 L HA 0.369 4.709 4.340 -0.000 0.000 0.285 78 L C -0.397 176.531 176.870 0.097 0.000 1.090 78 L CA -0.328 54.546 54.840 0.057 0.000 0.866 78 L CB 0.243 42.355 42.059 0.088 0.000 1.244 78 L HN 0.340 nan 8.230 nan 0.000 0.435 79 I N 2.657 123.283 120.570 0.092 0.000 2.339 79 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 79 I C 0.880 177.126 176.117 0.216 0.000 0.994 79 I CA -0.085 61.328 61.300 0.188 0.000 1.191 79 I CB 1.343 39.377 38.000 0.057 0.000 1.343 79 I HN 0.472 nan 8.210 nan 0.000 0.458 80 G N 4.778 113.743 108.800 0.274 0.000 2.522 80 G HA2 0.501 4.460 3.960 -0.000 0.000 0.304 80 G HA3 0.501 4.460 3.960 -0.000 0.000 0.304 80 G C 0.381 175.329 174.900 0.080 0.000 1.210 80 G CA -0.314 44.838 45.100 0.087 0.000 0.960 80 G HN 0.725 nan 8.290 nan 0.000 0.497 81 E N -1.277 118.974 120.200 0.086 0.000 2.526 81 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 81 E C -0.067 176.652 176.600 0.198 0.000 0.997 81 E CA -0.280 56.211 56.400 0.152 0.000 0.961 81 E CB 0.259 30.027 29.700 0.113 0.000 1.030 81 E HN 0.515 nan 8.360 nan 0.000 0.483 82 N N -0.464 118.306 118.700 0.116 0.000 2.853 82 N HA 0.001 4.741 4.740 -0.000 0.000 0.258 82 N C 0.545 176.132 175.510 0.128 0.000 1.444 82 N CA -0.248 52.836 53.050 0.056 0.000 0.837 82 N CB 1.120 39.581 38.487 -0.044 0.000 1.489 82 N HN -0.152 nan 8.380 nan 0.000 0.529 83 T N -1.947 112.741 114.554 0.223 0.000 2.867 83 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 83 T C 1.353 176.205 174.700 0.254 0.000 1.057 83 T CA 1.821 64.195 62.100 0.456 0.000 1.136 83 T CB -0.344 68.985 68.868 0.768 0.000 0.874 83 T HN 0.567 nan 8.240 nan 0.000 0.466 84 Q N 0.264 120.127 119.800 0.106 0.000 2.124 84 Q HA -0.082 4.257 4.340 -0.000 0.000 0.202 84 Q C 2.320 178.335 176.000 0.026 0.000 0.977 84 Q CA 1.742 57.563 55.803 0.029 0.000 0.850 84 Q CB -0.025 28.708 28.738 -0.009 0.000 0.901 84 Q HN 0.727 nan 8.270 nan 0.000 0.429 85 E N -0.400 119.816 120.200 0.027 0.000 2.107 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 85 E C 1.975 178.572 176.600 -0.006 0.000 0.982 85 E CA 0.976 57.385 56.400 0.015 0.000 0.809 85 E CB -0.030 29.681 29.700 0.020 0.000 0.756 85 E HN 0.412 nan 8.360 nan 0.000 0.459 86 M N 0.523 120.072 119.600 -0.085 0.000 2.108 86 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 86 M C 2.226 178.498 176.300 -0.046 0.000 1.066 86 M CA 1.472 56.559 55.300 -0.355 0.000 1.107 86 M CB -0.179 31.962 32.600 -0.765 0.000 1.356 86 M HN 0.103 nan 8.290 nan 0.000 0.406 87 L N -0.841 120.442 121.223 0.100 0.000 2.109 87 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 87 L C 2.611 179.512 176.870 0.051 0.000 1.086 87 L CA 0.914 55.823 54.840 0.116 0.000 0.760 87 L CB -0.497 41.588 42.059 0.043 0.000 0.910 87 L HN 0.282 nan 8.230 nan 0.000 0.437 88 Q N -0.399 119.420 119.800 0.031 0.000 2.079 88 Q HA -0.170 4.170 4.340 -0.000 0.000 0.200 88 Q C 2.356 178.392 176.000 0.059 0.000 0.974 88 Q CA 1.946 57.763 55.803 0.024 0.000 0.840 88 Q CB -0.540 28.205 28.738 0.011 0.000 0.898 88 Q HN 0.460 nan 8.270 nan 0.000 0.430 89 C N 0.915 120.271 119.300 0.093 0.000 2.413 89 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 89 C C 2.117 177.223 174.990 0.192 0.000 1.236 89 C CA 1.029 60.135 59.018 0.146 0.000 1.735 89 C CB -1.014 26.859 27.740 0.221 0.000 2.031 89 C HN 0.588 nan 8.230 nan 0.000 0.474 90 D N 0.452 120.999 120.400 0.244 0.000 2.123 90 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 90 D C 1.879 178.231 176.300 0.087 0.000 0.992 90 D CA 0.928 55.085 54.000 0.262 0.000 0.833 90 D CB -0.625 40.277 40.800 0.170 0.000 0.954 90 D HN 0.311 nan 8.370 nan 0.000 0.455 91 L N 1.290 122.531 121.223 0.029 0.000 2.046 91 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 91 L C 1.572 178.454 176.870 0.020 0.000 1.077 91 L CA 1.652 56.486 54.840 -0.011 0.000 0.747 91 L CB -0.711 41.339 42.059 -0.016 0.000 0.896 91 L HN -0.071 nan 8.230 nan 0.000 0.432 92 N N -0.438 118.289 118.700 0.045 0.000 2.084 92 N HA -0.205 4.534 4.740 -0.000 0.000 0.190 92 N C 1.858 177.400 175.510 0.054 0.000 1.030 92 N CA 1.612 54.689 53.050 0.045 0.000 0.849 92 N CB -0.642 37.873 38.487 0.047 0.000 1.012 92 N HN 0.283 nan 8.380 nan 0.000 0.423 93 L N 2.120 123.391 121.223 0.080 0.000 2.013 93 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 93 L C 2.102 179.020 176.870 0.080 0.000 1.073 93 L CA 1.712 56.602 54.840 0.084 0.000 0.753 93 L CB -0.426 41.706 42.059 0.122 0.000 0.890 93 L HN 0.124 nan 8.230 nan 0.000 0.432 94 E N -0.529 119.717 120.200 0.077 0.000 2.110 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 94 E C 2.302 178.933 176.600 0.052 0.000 0.988 94 E CA 1.433 57.870 56.400 0.062 0.000 0.804 94 E CB -0.337 29.354 29.700 -0.015 0.000 0.745 94 E HN 0.529 nan 8.360 nan 0.000 0.458 95 L N 0.763 122.008 121.223 0.037 0.000 2.093 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 95 L C 2.559 179.451 176.870 0.037 0.000 1.085 95 L CA 1.065 55.925 54.840 0.034 0.000 0.755 95 L CB -0.393 41.681 42.059 0.025 0.000 0.904 95 L HN 0.040 nan 8.230 nan 0.000 0.435 96 K N 0.922 121.345 120.400 0.039 0.000 2.057 96 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 96 K C 2.045 178.671 176.600 0.043 0.000 1.050 96 K CA 1.551 57.860 56.287 0.038 0.000 0.935 96 K CB -0.342 32.179 32.500 0.035 0.000 0.715 96 K HN 0.182 nan 8.250 nan 0.000 0.439 97 A N -0.260 122.591 122.820 0.052 0.000 1.908 97 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 97 A C 2.372 179.987 177.584 0.051 0.000 1.181 97 A CA 2.294 54.365 52.037 0.057 0.000 0.627 97 A CB -1.244 17.804 19.000 0.080 0.000 0.818 97 A HN 0.454 nan 8.150 nan 0.000 0.445 98 T N -0.970 113.614 114.554 0.051 0.000 2.821 98 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 98 T C 1.999 176.719 174.700 0.035 0.000 1.046 98 T CA 1.769 63.895 62.100 0.043 0.000 1.139 98 T CB -0.152 68.743 68.868 0.045 0.000 0.871 98 T HN 0.628 nan 8.240 nan 0.000 0.454 99 K N 0.535 120.957 120.400 0.036 0.000 2.057 99 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 99 K C 1.766 178.390 176.600 0.041 0.000 1.050 99 K CA 1.615 57.923 56.287 0.035 0.000 0.935 99 K CB -0.023 32.497 32.500 0.034 0.000 0.715 99 K HN 0.148 nan 8.250 nan 0.000 0.439 100 D N 0.646 121.075 120.400 0.048 0.000 2.178 100 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 100 D C 1.815 178.145 176.300 0.050 0.000 0.974 100 D CA 0.587 54.627 54.000 0.066 0.000 0.841 100 D CB 0.009 40.851 40.800 0.070 0.000 0.953 100 D HN 0.130 nan 8.370 nan 0.000 0.478 101 L N 1.005 122.245 121.223 0.029 0.000 2.046 101 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 101 L C 2.338 179.198 176.870 -0.017 0.000 1.077 101 L CA 1.409 56.251 54.840 0.004 0.000 0.747 101 L CB -0.775 41.287 42.059 0.006 0.000 0.896 101 L HN -0.007 nan 8.230 nan 0.000 0.432 102 R N -0.410 120.090 120.500 -0.001 0.000 2.091 102 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 102 R C 2.033 178.318 176.300 -0.025 0.000 1.136 102 R CA 1.531 57.628 56.100 -0.006 0.000 0.959 102 R CB -0.202 30.104 30.300 0.010 0.000 0.856 102 R HN 0.515 nan 8.270 nan 0.000 0.437 103 E N 0.261 120.451 120.200 -0.016 0.000 2.150 103 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 103 E C 1.992 178.440 176.600 -0.253 0.000 0.985 103 E CA 0.920 57.300 56.400 -0.032 0.000 0.814 103 E CB -0.039 29.720 29.700 0.099 0.000 0.752 103 E HN 0.350 nan 8.360 nan 0.000 0.466 104 A N 1.220 123.837 122.820 -0.338 0.000 1.930 104 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 104 A C 2.152 179.564 177.584 -0.288 0.000 1.175 104 A CA 0.915 52.584 52.037 -0.614 0.000 0.627 104 A CB -0.465 18.376 19.000 -0.266 0.000 0.815 104 A HN 0.119 nan 8.150 nan 0.000 0.443 105 I N -0.684 119.802 120.570 -0.139 0.000 2.252 105 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 105 I C 2.362 178.454 176.117 -0.042 0.000 1.102 105 I CA 0.946 62.210 61.300 -0.060 0.000 1.385 105 I CB -0.304 37.680 38.000 -0.026 0.000 1.064 105 I HN 0.144 nan 8.210 nan 0.000 0.414 106 V N 0.409 120.294 119.914 -0.049 0.000 2.282 106 V HA -0.391 3.729 4.120 -0.000 0.000 0.249 106 V C 2.425 178.495 176.094 -0.041 0.000 1.057 106 V CA 2.445 64.724 62.300 -0.034 0.000 1.032 106 V CB -0.842 30.961 31.823 -0.033 0.000 0.645 106 V HN 0.483 nan 8.190 nan 0.000 0.447 107 H N -1.598 117.385 119.070 -0.145 0.000 2.357 107 H HA -0.174 4.382 4.556 -0.000 0.000 0.301 107 H C 2.362 177.630 175.328 -0.100 0.000 1.082 107 H CA 2.134 58.118 56.048 -0.106 0.000 1.342 107 H CB -0.129 29.566 29.762 -0.113 0.000 1.389 107 H HN 0.464 nan 8.280 nan 0.000 0.511 108 C N 0.428 119.754 119.300 0.043 0.000 2.398 108 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 108 C C 2.646 177.592 174.990 -0.074 0.000 1.222 108 C CA 1.543 60.551 59.018 -0.016 0.000 1.746 108 C CB -0.669 27.058 27.740 -0.022 0.000 2.039 108 C HN 0.666 nan 8.230 nan 0.000 0.470 109 E N 0.773 120.958 120.200 -0.024 0.000 2.058 109 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 109 E C 2.197 178.792 176.600 -0.007 0.000 0.997 109 E CA 1.638 58.055 56.400 0.028 0.000 0.801 109 E CB -0.559 29.192 29.700 0.086 0.000 0.746 109 E HN 0.671 nan 8.360 nan 0.000 0.450 110 Q N -0.287 119.471 119.800 -0.070 0.000 2.112 110 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 110 Q C 1.763 177.585 176.000 -0.296 0.000 0.987 110 Q CA 2.119 57.831 55.803 -0.152 0.000 0.858 110 Q CB 0.005 28.614 28.738 -0.214 0.000 0.905 110 Q HN 0.377 nan 8.270 nan 0.000 0.420 111 V N -3.482 116.287 119.914 -0.242 0.000 3.514 111 V HA 0.149 4.269 4.120 -0.000 0.000 0.301 111 V C -0.519 175.376 176.094 -0.331 0.000 1.346 111 V CA 0.045 62.159 62.300 -0.311 0.000 1.156 111 V CB -0.357 31.407 31.823 -0.098 0.000 1.029 111 V HN 0.447 nan 8.190 nan 0.000 0.428 112 H N -0.535 118.323 119.070 -0.353 0.000 2.936 112 H HA -0.146 4.409 4.556 -0.000 0.000 0.276 112 H C 0.336 175.180 175.328 -0.807 0.000 1.216 112 H CA 1.196 56.786 56.048 -0.764 0.000 1.132 112 H CB -2.096 27.494 29.762 -0.288 0.000 1.303 112 H HN 0.739 nan 8.280 nan 0.000 0.370 113 D N 0.294 120.446 120.400 -0.413 0.000 2.631 113 D HA 0.102 4.742 4.640 -0.000 0.000 0.227 113 D C 0.914 177.116 176.300 -0.164 0.000 1.146 113 D CA -0.317 53.561 54.000 -0.205 0.000 1.009 113 D CB -0.495 40.263 40.800 -0.070 0.000 1.057 113 D HN 0.244 nan 8.370 nan 0.000 0.509 114 Y N 0.582 120.929 120.300 0.078 0.000 2.352 114 Y HA -0.143 4.407 4.550 -0.000 0.000 0.292 114 Y C 2.338 178.263 175.900 0.042 0.000 1.136 114 Y CA 0.364 58.496 58.100 0.053 0.000 1.227 114 Y CB -0.394 38.090 38.460 0.040 0.000 0.991 114 Y HN 0.187 nan 8.280 nan 0.000 0.545 115 V N -1.273 118.748 119.914 0.178 0.000 2.379 115 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 115 V C 2.220 178.364 176.094 0.084 0.000 1.044 115 V CA 1.976 64.346 62.300 0.117 0.000 1.036 115 V CB -0.804 31.082 31.823 0.106 0.000 0.664 115 V HN 0.321 nan 8.190 nan 0.000 0.453 116 S N -0.195 115.551 115.700 0.076 0.000 2.382 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 116 S C 2.086 176.709 174.600 0.039 0.000 1.027 116 S CA 1.885 60.117 58.200 0.052 0.000 0.991 116 S CB -0.410 62.815 63.200 0.041 0.000 0.823 116 S HN 0.600 nan 8.310 nan 0.000 0.469 117 R N 1.280 121.810 120.500 0.051 0.000 2.081 117 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 117 R C 1.772 178.102 176.300 0.050 0.000 1.131 117 R CA 1.935 58.065 56.100 0.051 0.000 0.960 117 R CB -0.427 29.931 30.300 0.097 0.000 0.856 117 R HN 0.321 nan 8.270 nan 0.000 0.436 118 D N 0.116 120.555 120.400 0.065 0.000 2.117 118 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 118 D C 1.976 178.289 176.300 0.023 0.000 0.982 118 D CA 0.945 54.972 54.000 0.046 0.000 0.828 118 D CB 0.051 40.883 40.800 0.052 0.000 0.967 118 D HN 0.204 nan 8.370 nan 0.000 0.464 119 L N 0.233 121.468 121.223 0.021 0.000 1.989 119 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 119 L C 2.136 178.995 176.870 -0.019 0.000 1.071 119 L CA 1.178 56.021 54.840 0.004 0.000 0.749 119 L CB -0.239 41.828 42.059 0.013 0.000 0.890 119 L HN 0.221 nan 8.230 nan 0.000 0.431 120 L N -0.390 120.825 121.223 -0.014 0.000 2.083 120 L HA -0.269 4.071 4.340 -0.000 0.000 0.209 120 L C 2.939 179.789 176.870 -0.033 0.000 1.083 120 L CA 1.550 56.371 54.840 -0.031 0.000 0.752 120 L CB -0.716 41.330 42.059 -0.021 0.000 0.899 120 L HN 0.197 nan 8.230 nan 0.000 0.433 121 K N -0.151 120.242 120.400 -0.012 0.000 2.097 121 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 121 K C 1.573 178.164 176.600 -0.015 0.000 1.049 121 K CA 1.857 58.141 56.287 -0.005 0.000 0.933 121 K CB -0.504 32.003 32.500 0.012 0.000 0.717 121 K HN 0.423 nan 8.250 nan 0.000 0.442 122 D N 0.178 120.565 120.400 -0.022 0.000 2.144 122 D HA 0.005 4.645 4.640 -0.000 0.000 0.200 122 D C 1.953 178.206 176.300 -0.078 0.000 0.978 122 D CA 1.584 55.569 54.000 -0.025 0.000 0.833 122 D CB -0.211 40.581 40.800 -0.012 0.000 0.961 122 D HN 0.444 nan 8.370 nan 0.000 0.470 123 I N 0.438 120.911 120.570 -0.163 0.000 2.252 123 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 123 I C 2.326 178.337 176.117 -0.176 0.000 1.102 123 I CA 0.415 61.499 61.300 -0.359 0.000 1.385 123 I CB -0.093 37.669 38.000 -0.396 0.000 1.064 123 I HN -0.003 nan 8.210 nan 0.000 0.414 124 L N 1.091 122.267 121.223 -0.078 0.000 2.017 124 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 124 L C 2.463 179.345 176.870 0.019 0.000 1.073 124 L CA 1.968 56.800 54.840 -0.014 0.000 0.745 124 L CB -0.746 41.311 42.059 -0.003 0.000 0.894 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 E N -1.174 119.036 120.200 0.016 0.000 2.085 125 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 125 E C 2.227 178.872 176.600 0.075 0.000 0.994 125 E CA 1.416 57.841 56.400 0.043 0.000 0.801 125 E CB -0.209 29.513 29.700 0.037 0.000 0.743 125 E HN 0.610 nan 8.360 nan 0.000 0.453 126 S N 0.084 115.831 115.700 0.079 0.000 2.383 126 S HA -0.133 4.337 4.470 -0.000 0.000 0.227 126 S C 1.707 176.433 174.600 0.210 0.000 1.026 126 S CA 1.112 59.405 58.200 0.156 0.000 0.981 126 S CB -0.203 63.134 63.200 0.228 0.000 0.818 126 S HN 0.280 nan 8.310 nan 0.000 0.472 127 E N 1.359 121.668 120.200 0.181 0.000 2.150 127 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 127 E C 2.013 178.723 176.600 0.183 0.000 0.985 127 E CA 0.951 57.481 56.400 0.217 0.000 0.814 127 E CB -0.455 29.339 29.700 0.156 0.000 0.752 127 E HN 0.732 nan 8.360 nan 0.000 0.466 128 E N 0.993 121.272 120.200 0.131 0.000 2.110 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 128 E C 2.004 178.688 176.600 0.140 0.000 0.988 128 E CA 0.798 57.265 56.400 0.112 0.000 0.804 128 E CB -0.028 29.718 29.700 0.078 0.000 0.745 128 E HN 0.372 nan 8.360 nan 0.000 0.458 129 E N -0.075 120.219 120.200 0.156 0.000 2.085 129 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 129 E C 2.018 178.777 176.600 0.265 0.000 0.994 129 E CA 1.041 57.546 56.400 0.176 0.000 0.801 129 E CB -0.220 29.571 29.700 0.151 0.000 0.743 129 E HN 0.413 nan 8.360 nan 0.000 0.453 130 H N 0.117 119.287 119.070 0.168 0.000 2.387 130 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 130 H C 2.154 177.602 175.328 0.200 0.000 1.090 130 H CA 0.883 57.051 56.048 0.200 0.000 1.332 130 H CB 0.152 30.024 29.762 0.185 0.000 1.386 130 H HN 0.099 nan 8.280 nan 0.000 0.516 131 I N 0.320 121.027 120.570 0.229 0.000 2.252 131 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 131 I C 2.310 178.486 176.117 0.098 0.000 1.102 131 I CA 1.511 62.869 61.300 0.097 0.000 1.385 131 I CB -0.152 37.890 38.000 0.069 0.000 1.064 131 I HN 0.353 nan 8.210 nan 0.000 0.414 132 D N 0.085 120.564 120.400 0.131 0.000 2.097 132 D HA -0.291 4.349 4.640 -0.000 0.000 0.195 132 D C 2.124 178.486 176.300 0.103 0.000 0.989 132 D CA 1.423 55.483 54.000 0.099 0.000 0.827 132 D CB -0.230 40.636 40.800 0.111 0.000 0.966 132 D HN 0.384 nan 8.370 nan 0.000 0.456 133 Y N 0.352 120.693 120.300 0.069 0.000 2.128 133 Y HA -0.186 4.363 4.550 -0.000 0.000 0.284 133 Y C 1.878 177.771 175.900 -0.012 0.000 1.154 133 Y CA 1.348 59.463 58.100 0.025 0.000 1.149 133 Y CB -0.464 38.024 38.460 0.046 0.000 0.976 133 Y HN 0.010 nan 8.280 nan 0.000 0.505 134 L N 0.866 121.998 121.223 -0.152 0.000 2.005 134 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 134 L C 2.374 179.092 176.870 -0.254 0.000 1.072 134 L CA 1.889 56.568 54.840 -0.269 0.000 0.744 134 L CB -1.423 40.602 42.059 -0.057 0.000 0.895 134 L HN 0.336 nan 8.230 nan 0.000 0.433 135 E N -1.261 118.854 120.200 -0.141 0.000 2.118 135 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 135 E C 1.941 178.448 176.600 -0.155 0.000 0.992 135 E CA 1.780 58.107 56.400 -0.121 0.000 0.804 135 E CB -0.087 29.577 29.700 -0.061 0.000 0.741 135 E HN 0.473 nan 8.360 nan 0.000 0.458 136 T N 1.158 115.611 114.554 -0.168 0.000 2.777 136 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 136 T C 1.743 176.310 174.700 -0.221 0.000 1.040 136 T CA 0.933 62.944 62.100 -0.148 0.000 1.141 136 T CB -0.104 68.707 68.868 -0.095 0.000 0.868 136 T HN 0.061 nan 8.240 nan 0.000 0.444 137 Q N 0.633 120.208 119.800 -0.376 0.000 2.096 137 Q HA 0.006 4.346 4.340 -0.000 0.000 0.204 137 Q C 2.352 178.062 176.000 -0.483 0.000 0.982 137 Q CA 0.917 56.459 55.803 -0.436 0.000 0.850 137 Q CB -0.763 27.623 28.738 -0.586 0.000 0.901 137 Q HN 0.340 nan 8.270 nan 0.000 0.422 138 L N 0.026 121.034 121.223 -0.357 0.000 2.027 138 L HA -0.048 4.291 4.340 -0.000 0.000 0.206 138 L C 2.315 179.046 176.870 -0.231 0.000 1.074 138 L CA 2.028 56.697 54.840 -0.285 0.000 0.745 138 L CB -1.794 40.153 42.059 -0.186 0.000 0.898 138 L HN 0.291 nan 8.230 nan 0.000 0.433 139 G N -0.661 108.032 108.800 -0.178 0.000 2.469 139 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 139 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 139 G C 1.788 176.613 174.900 -0.126 0.000 1.150 139 G CA 0.797 45.822 45.100 -0.125 0.000 0.763 139 G HN 0.349 nan 8.290 nan 0.000 0.561 140 L N 0.020 121.151 121.223 -0.154 0.000 2.083 140 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 140 L C 2.849 179.635 176.870 -0.141 0.000 1.083 140 L CA 0.528 55.314 54.840 -0.089 0.000 0.752 140 L CB -0.288 41.783 42.059 0.020 0.000 0.899 140 L HN 0.209 nan 8.230 nan 0.000 0.433 141 I N -0.647 119.710 120.570 -0.355 0.000 2.208 141 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 141 I C 2.619 178.661 176.117 -0.125 0.000 1.097 141 I CA 1.128 62.249 61.300 -0.297 0.000 1.363 141 I CB -0.263 37.499 38.000 -0.398 0.000 1.051 141 I HN 0.382 nan 8.210 nan 0.000 0.413 142 Q N 0.718 120.450 119.800 -0.114 0.000 2.167 142 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 142 Q C 2.120 178.096 176.000 -0.039 0.000 0.970 142 Q CA 1.346 57.109 55.803 -0.067 0.000 0.855 142 Q CB -0.170 28.529 28.738 -0.064 0.000 0.911 142 Q HN 0.556 nan 8.270 nan 0.000 0.438 143 K N 0.227 120.607 120.400 -0.034 0.000 2.137 143 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 143 K C 1.991 178.594 176.600 0.004 0.000 1.052 143 K CA 1.284 57.563 56.287 -0.013 0.000 0.961 143 K CB 0.222 32.717 32.500 -0.009 0.000 0.741 143 K HN 0.165 nan 8.250 nan 0.000 0.452 144 V N -2.297 117.629 119.914 0.020 0.000 3.660 144 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 144 V C 0.425 176.544 176.094 0.041 0.000 1.317 144 V CA 0.173 62.498 62.300 0.041 0.000 1.097 144 V CB -0.388 31.481 31.823 0.077 0.000 0.863 144 V HN 0.333 nan 8.190 nan 0.000 0.438 145 G N 0.469 109.284 108.800 0.026 0.000 2.767 145 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 145 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 145 G C -0.285 174.648 174.900 0.055 0.000 1.213 145 G CA -0.066 45.048 45.100 0.023 0.000 0.803 145 G HN 0.852 nan 8.290 nan 0.000 0.603 146 L N 0.729 121.973 121.223 0.034 0.000 2.043 146 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 146 L C 2.548 179.481 176.870 0.106 0.000 1.075 146 L CA 3.156 58.033 54.840 0.061 0.000 0.752 146 L CB -0.460 41.611 42.059 0.019 0.000 0.891 146 L HN 0.806 nan 8.230 nan 0.000 0.432 147 E N -0.831 119.404 120.200 0.057 0.000 2.046 147 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 147 E C 1.925 178.549 176.600 0.040 0.000 0.982 147 E CA 0.992 57.415 56.400 0.038 0.000 0.800 147 E CB -0.284 29.422 29.700 0.010 0.000 0.756 147 E HN 0.534 nan 8.360 nan 0.000 0.449 148 N N 0.923 119.650 118.700 0.045 0.000 2.061 148 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 148 N C 1.680 177.219 175.510 0.048 0.000 1.030 148 N CA 1.117 54.187 53.050 0.033 0.000 0.856 148 N CB -0.631 37.879 38.487 0.037 0.000 1.023 148 N HN 0.244 nan 8.380 nan 0.000 0.424 149 Y N 1.325 121.633 120.300 0.013 0.000 2.165 149 Y HA -0.090 4.460 4.550 -0.000 0.000 0.286 149 Y C 2.172 178.148 175.900 0.126 0.000 1.155 149 Y CA 1.397 59.537 58.100 0.066 0.000 1.164 149 Y CB -0.393 38.085 38.460 0.031 0.000 0.978 149 Y HN 0.013 nan 8.280 nan 0.000 0.513 150 L N -0.025 121.247 121.223 0.082 0.000 2.093 150 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 150 L C 2.689 179.512 176.870 -0.080 0.000 1.085 150 L CA 1.667 56.515 54.840 0.014 0.000 0.755 150 L CB -0.693 41.409 42.059 0.071 0.000 0.904 150 L HN 0.311 nan 8.230 nan 0.000 0.435 151 Q N 0.007 119.758 119.800 -0.082 0.000 2.061 151 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 151 Q C 2.180 178.053 176.000 -0.211 0.000 0.984 151 Q CA 2.191 57.917 55.803 -0.129 0.000 0.846 151 Q CB 0.007 28.692 28.738 -0.089 0.000 0.902 151 Q HN 0.388 nan 8.270 nan 0.000 0.421 152 S N -0.464 115.078 115.700 -0.263 0.000 2.507 152 S HA -0.093 4.376 4.470 -0.000 0.000 0.235 152 S C 0.416 174.616 174.600 -0.667 0.000 0.988 152 S CA 0.769 58.715 58.200 -0.422 0.000 0.944 152 S CB -0.123 62.798 63.200 -0.465 0.000 0.762 152 S HN 0.483 nan 8.310 nan 0.000 0.526 153 H N -0.733 118.127 119.070 -0.350 0.000 2.487 153 H HA 0.408 4.964 4.556 -0.000 0.000 0.290 153 H C 1.392 176.594 175.328 -0.211 0.000 1.081 153 H CA -0.143 55.718 56.048 -0.312 0.000 1.116 153 H CB 0.074 29.556 29.762 -0.466 0.000 1.560 153 H HN 0.223 nan 8.280 nan 0.000 0.548 154 M N -0.364 119.124 119.600 -0.186 0.000 2.134 154 M HA 0.010 4.490 4.480 -0.000 0.000 0.262 154 M C 0.023 176.226 176.300 -0.162 0.000 1.076 154 M CA 1.502 56.666 55.300 -0.227 0.000 1.143 154 M CB 0.332 32.652 32.600 -0.467 0.000 1.346 154 M HN 0.336 nan 8.290 nan 0.000 0.421 155 H N 0.355 119.396 119.070 -0.049 0.000 2.467 155 H HA 0.244 4.799 4.556 -0.000 0.000 0.326 155 H C -0.556 174.743 175.328 -0.048 0.000 1.094 155 H CA -0.969 55.056 56.048 -0.039 0.000 1.253 155 H CB 1.029 30.766 29.762 -0.042 0.000 1.439 155 H HN 0.231 nan 8.280 nan 0.000 0.479 156 E N 0.000 120.262 120.200 0.104 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.423 56.400 0.039 0.000 0.976 156 E CB 0.000 29.715 29.700 0.025 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440