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 3c1l_1_L DATA FIRST_RESID 3 DATA SEQUENCE GKISALDXXX XELSEPTKAY FAKCEEKLGL VPNVLKAYAF DDKKLRAFTD DATA SEQUENCE IYNDLXLGES GLSKLDREXI AVAVSSINHC YYCLTAHGAA VRQLSGDPAL DATA SEQUENCE GEXLVXNFRA ADLSPRQTAX LEFAVKLTEE PAKIVEADRA ALRKAGFSDR DATA SEQUENCE DIWDIASTAA FFNXSNRVAA AIDXRPNDEY HAXAR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.921 174.900 0.034 0.000 0.946 3 G CA 0.000 45.123 45.100 0.038 0.000 0.502 4 K N -2.310 118.114 120.400 0.041 0.000 2.372 4 K HA 0.944 5.264 4.320 0.000 0.000 0.251 4 K C 1.588 178.217 176.600 0.048 0.000 1.055 4 K CA 0.437 56.746 56.287 0.036 0.000 0.879 4 K CB 0.454 32.971 32.500 0.028 0.000 1.384 4 K HN 2.040 nan 8.250 nan 0.000 0.465 5 I N -0.064 120.530 120.570 0.039 0.000 2.315 5 I HA 0.140 4.310 4.170 0.000 0.000 0.248 5 I C 1.412 177.562 176.117 0.055 0.000 1.117 5 I CA 2.768 64.098 61.300 0.049 0.000 1.404 5 I CB -0.976 37.039 38.000 0.025 0.000 1.071 5 I HN 1.197 nan 8.210 nan 0.000 0.419 6 S N -2.162 113.558 115.700 0.032 0.000 2.819 6 S HA 0.754 5.224 4.470 0.000 0.000 0.299 6 S C 0.432 175.046 174.600 0.024 0.000 1.192 6 S CA 0.316 58.531 58.200 0.025 0.000 0.847 6 S CB 0.886 64.077 63.200 -0.015 0.000 1.224 6 S HN 1.710 nan 8.310 nan 0.000 0.537 7 A N -0.007 122.823 122.820 0.017 0.000 2.423 7 A HA 0.548 4.868 4.320 0.000 0.000 0.246 7 A C 0.802 178.387 177.584 0.002 0.000 1.278 7 A CA -0.372 51.673 52.037 0.014 0.000 0.903 7 A CB -0.693 18.317 19.000 0.018 0.000 0.997 7 A HN 0.616 nan 8.150 nan 0.000 0.510 8 L N -0.726 120.492 121.223 -0.008 0.000 2.578 8 L HA 0.589 4.929 4.340 0.000 0.000 0.193 8 L C 0.931 177.794 176.870 -0.011 0.000 1.422 8 L CA 0.570 55.402 54.840 -0.014 0.000 2.947 8 L CB -0.147 41.895 42.059 -0.028 0.000 2.780 8 L HN 0.406 nan 8.230 nan 0.000 1.031 15 L N 1.640 122.844 121.223 -0.032 0.000 2.554 15 L HA 0.742 5.082 4.340 0.000 0.000 0.293 15 L C 1.193 178.004 176.870 -0.098 0.000 1.252 15 L CA 0.641 55.430 54.840 -0.086 0.000 0.862 15 L CB -1.242 40.726 42.059 -0.151 0.000 1.113 15 L HN 1.647 nan 8.230 nan 0.000 0.510 16 S N 0.933 116.562 115.700 -0.119 0.000 2.593 16 S HA 0.526 4.996 4.470 0.000 0.000 0.269 16 S C 1.446 175.981 174.600 -0.109 0.000 1.334 16 S CA 0.615 58.757 58.200 -0.096 0.000 1.015 16 S CB -0.029 63.118 63.200 -0.088 0.000 0.912 16 S HN 1.825 nan 8.310 nan 0.000 0.541 17 E N 2.432 122.590 120.200 -0.070 0.000 2.023 17 E HA -0.114 4.236 4.350 0.000 0.000 0.196 17 E C -0.237 176.329 176.600 -0.056 0.000 1.003 17 E CA 2.007 58.375 56.400 -0.053 0.000 0.809 17 E CB -2.558 27.125 29.700 -0.030 0.000 0.755 17 E HN 0.686 nan 8.360 nan 0.000 0.449 18 P HA -0.166 nan 4.420 nan 0.000 0.216 18 P C 1.753 179.023 177.300 -0.050 0.000 1.154 18 P CA 3.125 66.201 63.100 -0.040 0.000 0.865 18 P CB -0.304 31.365 31.700 -0.051 0.000 0.789 19 T N -2.323 112.145 114.554 -0.143 0.000 3.067 19 T HA 0.068 4.418 4.350 0.000 0.000 0.261 19 T C 1.885 176.341 174.700 -0.407 0.000 1.110 19 T CA 1.711 63.650 62.100 -0.267 0.000 1.113 19 T CB -0.737 67.876 68.868 -0.425 0.000 0.917 19 T HN 0.127 nan 8.240 nan 0.000 0.499 20 K N 1.296 121.545 120.400 -0.251 0.000 2.057 20 K HA 0.529 4.849 4.320 0.000 0.000 0.206 20 K C 2.768 179.378 176.600 0.016 0.000 1.050 20 K CA 1.466 57.668 56.287 -0.141 0.000 0.935 20 K CB -1.220 31.236 32.500 -0.075 0.000 0.715 20 K HN 0.632 nan 8.250 nan 0.000 0.439 21 A N -0.197 122.641 122.820 0.030 0.000 1.883 21 A HA -0.104 4.216 4.320 0.000 0.000 0.217 21 A C 2.264 179.933 177.584 0.141 0.000 1.186 21 A CA 1.881 53.962 52.037 0.075 0.000 0.624 21 A CB -0.806 18.231 19.000 0.062 0.000 0.822 21 A HN 0.694 nan 8.150 nan 0.000 0.444 22 Y N -0.590 119.735 120.300 0.042 0.000 2.151 22 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 22 Y C 1.965 178.036 175.900 0.284 0.000 1.166 22 Y CA 1.998 60.175 58.100 0.128 0.000 1.163 22 Y CB -0.356 38.171 38.460 0.112 0.000 0.974 22 Y HN 0.304 nan 8.280 nan 0.000 0.511 23 F N -0.631 119.376 119.950 0.094 0.000 2.206 23 F HA -0.043 4.484 4.527 0.000 0.000 0.298 23 F C 2.539 178.314 175.800 -0.042 0.000 1.090 23 F CA 0.615 58.624 58.000 0.014 0.000 1.323 23 F CB -1.527 37.507 39.000 0.057 0.000 1.028 23 F HN 0.149 nan 8.300 nan 0.000 0.492 24 A N 0.547 123.468 122.820 0.169 0.000 1.858 24 A HA -0.210 4.110 4.320 0.000 0.000 0.216 24 A C 2.482 180.069 177.584 0.006 0.000 1.190 24 A CA 2.853 54.930 52.037 0.067 0.000 0.617 24 A CB -1.253 17.781 19.000 0.057 0.000 0.827 24 A HN 0.296 nan 8.150 nan 0.000 0.443 25 K N -0.696 119.695 120.400 -0.015 0.000 2.074 25 K HA -0.218 4.102 4.320 0.000 0.000 0.209 25 K C 2.071 178.595 176.600 -0.128 0.000 1.048 25 K CA 1.897 58.141 56.287 -0.072 0.000 0.926 25 K CB -1.969 30.475 32.500 -0.092 0.000 0.713 25 K HN 0.661 nan 8.250 nan 0.000 0.444 26 C N 0.082 119.266 119.300 -0.194 0.000 2.396 26 C HA -0.115 4.345 4.460 0.000 0.000 0.281 26 C C 2.518 177.439 174.990 -0.116 0.000 1.208 26 C CA 1.161 60.060 59.018 -0.198 0.000 1.754 26 C CB -0.784 26.817 27.740 -0.231 0.000 2.044 26 C HN 0.812 nan 8.230 nan 0.000 0.449 27 E N 0.825 120.969 120.200 -0.092 0.000 2.241 27 E HA -0.300 4.050 4.350 0.000 0.000 0.244 27 E C 1.768 178.335 176.600 -0.055 0.000 1.070 27 E CA 2.404 58.763 56.400 -0.067 0.000 0.998 27 E CB -0.485 29.191 29.700 -0.040 0.000 0.879 27 E HN 0.668 nan 8.360 nan 0.000 0.501 28 E N -0.810 119.364 120.200 -0.043 0.000 2.097 28 E HA -0.294 4.056 4.350 0.000 0.000 0.196 28 E C 2.290 178.872 176.600 -0.031 0.000 1.000 28 E CA 2.037 58.418 56.400 -0.031 0.000 0.804 28 E CB -0.229 29.457 29.700 -0.024 0.000 0.740 28 E HN 0.364 nan 8.360 nan 0.000 0.454 29 K N 0.794 121.169 120.400 -0.041 0.000 2.021 29 K HA 0.021 4.341 4.320 0.000 0.000 0.205 29 K C 1.647 178.234 176.600 -0.022 0.000 1.047 29 K CA 1.004 57.273 56.287 -0.030 0.000 0.943 29 K CB -0.692 31.785 32.500 -0.039 0.000 0.725 29 K HN -0.015 nan 8.250 nan 0.000 0.439 30 L N -1.959 119.244 121.223 -0.034 0.000 2.583 30 L HA 0.464 4.804 4.340 0.000 0.000 0.165 30 L C 1.970 178.817 176.870 -0.039 0.000 1.560 30 L CA 0.363 55.189 54.840 -0.024 0.000 3.120 30 L CB 0.319 42.363 42.059 -0.025 0.000 2.974 30 L HN 0.440 nan 8.230 nan 0.000 0.955 31 G N -0.406 108.355 108.800 -0.065 0.000 4.596 31 G HA2 0.403 4.363 3.960 0.000 0.000 0.276 31 G HA3 0.403 4.363 3.960 0.000 0.000 0.276 31 G C -0.437 174.399 174.900 -0.107 0.000 1.013 31 G CA 0.052 45.107 45.100 -0.075 0.000 0.778 31 G HN 0.164 nan 8.290 nan 0.000 0.389 32 L N -2.693 118.453 121.223 -0.129 0.000 2.999 32 L HA 0.738 5.078 4.340 0.000 0.000 0.274 32 L C -1.806 174.959 176.870 -0.176 0.000 1.044 32 L CA -1.143 53.594 54.840 -0.171 0.000 0.943 32 L CB 0.966 42.868 42.059 -0.261 0.000 1.522 32 L HN -0.170 nan 8.230 nan 0.000 0.400 33 V N 1.047 120.831 119.914 -0.216 0.000 2.347 33 V HA 0.438 4.558 4.120 0.000 0.000 0.280 33 V C -2.172 173.771 176.094 -0.252 0.000 1.021 33 V CA -1.492 60.631 62.300 -0.294 0.000 0.847 33 V CB 1.129 32.667 31.823 -0.475 0.000 0.990 33 V HN 0.643 nan 8.190 nan 0.000 0.444 34 P HA 0.101 nan 4.420 nan 0.000 0.263 34 P C 0.519 177.811 177.300 -0.013 0.000 1.195 34 P CA 0.202 63.304 63.100 0.003 0.000 0.762 34 P CB 0.459 32.220 31.700 0.102 0.000 0.799 35 N N 2.054 120.814 118.700 0.100 0.000 2.348 35 N HA -0.120 4.620 4.740 0.000 0.000 0.185 35 N C 1.634 177.188 175.510 0.073 0.000 1.019 35 N CA 0.582 53.690 53.050 0.097 0.000 0.880 35 N CB -0.628 37.984 38.487 0.207 0.000 0.965 35 N HN 0.198 nan 8.380 nan 0.000 0.437 36 V N 0.704 120.663 119.914 0.075 0.000 2.358 36 V HA -0.131 3.989 4.120 0.000 0.000 0.246 36 V C 1.949 177.951 176.094 -0.153 0.000 1.047 36 V CA 1.246 63.456 62.300 -0.150 0.000 1.035 36 V CB -0.223 31.479 31.823 -0.202 0.000 0.658 36 V HN 0.233 nan 8.190 nan 0.000 0.452 37 L N -0.413 120.735 121.223 -0.125 0.000 2.046 37 L HA -0.186 4.154 4.340 0.000 0.000 0.208 37 L C 2.689 179.614 176.870 0.090 0.000 1.077 37 L CA 2.041 56.851 54.840 -0.050 0.000 0.747 37 L CB -0.738 41.331 42.059 0.018 0.000 0.896 37 L HN 0.309 nan 8.230 nan 0.000 0.432 38 K N 0.252 120.628 120.400 -0.041 0.000 2.097 38 K HA -0.124 4.196 4.320 0.000 0.000 0.206 38 K C 2.272 178.912 176.600 0.067 0.000 1.049 38 K CA 1.296 57.624 56.287 0.069 0.000 0.933 38 K CB -0.244 32.233 32.500 -0.038 0.000 0.717 38 K HN 0.268 nan 8.250 nan 0.000 0.442 39 A N 0.642 123.444 122.820 -0.029 0.000 1.902 39 A HA -0.162 4.158 4.320 0.000 0.000 0.217 39 A C 1.558 179.028 177.584 -0.190 0.000 1.181 39 A CA 1.289 53.249 52.037 -0.128 0.000 0.623 39 A CB -0.653 18.213 19.000 -0.223 0.000 0.818 39 A HN 0.308 nan 8.150 nan 0.000 0.443 40 Y N -0.404 119.809 120.300 -0.145 0.000 2.502 40 Y HA 0.294 4.844 4.550 0.000 0.000 0.295 40 Y C 2.336 178.209 175.900 -0.045 0.000 1.193 40 Y CA 0.078 58.097 58.100 -0.136 0.000 1.295 40 Y CB -0.218 38.067 38.460 -0.291 0.000 1.059 40 Y HN 0.344 nan 8.280 nan 0.000 0.514 41 A N -0.174 122.735 122.820 0.147 0.000 2.119 41 A HA -0.067 4.253 4.320 0.000 0.000 0.217 41 A C 2.321 179.931 177.584 0.043 0.000 1.153 41 A CA 1.131 53.244 52.037 0.126 0.000 0.692 41 A CB -1.630 17.510 19.000 0.233 0.000 0.799 41 A HN 0.484 nan 8.150 nan 0.000 0.458 42 F N -0.411 119.558 119.950 0.032 0.000 2.408 42 F HA 0.114 4.641 4.527 0.000 0.000 0.300 42 F C 0.802 176.608 175.800 0.010 0.000 1.090 42 F CA 1.303 59.308 58.000 0.009 0.000 1.427 42 F CB -0.354 38.640 39.000 -0.009 0.000 1.070 42 F HN 0.358 nan 8.300 nan 0.000 0.549 43 D N -1.400 119.018 120.400 0.029 0.000 2.936 43 D HA 0.409 5.049 4.640 0.000 0.000 0.238 43 D C 0.638 176.949 176.300 0.018 0.000 1.248 43 D CA 0.386 54.400 54.000 0.024 0.000 0.903 43 D CB 1.302 42.126 40.800 0.040 0.000 1.544 43 D HN 0.225 nan 8.370 nan 0.000 0.543 44 D N 2.539 122.930 120.400 -0.016 0.000 2.144 44 D HA -0.159 4.481 4.640 0.000 0.000 0.199 44 D C 1.761 178.043 176.300 -0.031 0.000 0.984 44 D CA 2.326 56.300 54.000 -0.043 0.000 0.834 44 D CB -0.427 40.336 40.800 -0.062 0.000 0.955 44 D HN 0.487 nan 8.370 nan 0.000 0.465 45 K N 0.016 120.411 120.400 -0.009 0.000 2.097 45 K HA 0.092 4.412 4.320 0.000 0.000 0.205 45 K C 2.637 179.249 176.600 0.019 0.000 1.050 45 K CA 2.153 58.440 56.287 0.000 0.000 0.938 45 K CB -1.297 31.208 32.500 0.008 0.000 0.718 45 K HN 0.781 nan 8.250 nan 0.000 0.442 46 K N 0.810 121.241 120.400 0.051 0.000 2.025 46 K HA 0.190 4.510 4.320 0.000 0.000 0.207 46 K C 2.288 178.908 176.600 0.033 0.000 1.049 46 K CA 1.329 57.680 56.287 0.107 0.000 0.933 46 K CB -0.821 31.811 32.500 0.219 0.000 0.714 46 K HN 0.408 nan 8.250 nan 0.000 0.438 47 L N 0.031 121.272 121.223 0.030 0.000 2.046 47 L HA -0.198 4.142 4.340 0.000 0.000 0.208 47 L C 3.304 180.152 176.870 -0.038 0.000 1.077 47 L CA 1.832 56.652 54.840 -0.032 0.000 0.747 47 L CB -0.422 41.629 42.059 -0.014 0.000 0.896 47 L HN 0.564 nan 8.230 nan 0.000 0.432 48 R N -0.222 120.249 120.500 -0.049 0.000 2.070 48 R HA -0.140 4.200 4.340 0.000 0.000 0.232 48 R C 2.221 178.517 176.300 -0.007 0.000 1.138 48 R CA 1.806 57.874 56.100 -0.053 0.000 0.936 48 R CB -1.806 28.461 30.300 -0.054 0.000 0.839 48 R HN 0.602 nan 8.270 nan 0.000 0.429 49 A N 0.189 123.011 122.820 0.003 0.000 1.873 49 A HA -0.072 4.248 4.320 0.000 0.000 0.218 49 A C 2.268 179.861 177.584 0.015 0.000 1.193 49 A CA 1.822 53.864 52.037 0.008 0.000 0.629 49 A CB -0.804 18.205 19.000 0.016 0.000 0.826 49 A HN 0.769 nan 8.150 nan 0.000 0.447 50 F N 1.389 121.232 119.950 -0.178 0.000 2.063 50 F HA -0.263 4.264 4.527 0.000 0.000 0.298 50 F C 2.465 178.231 175.800 -0.058 0.000 1.105 50 F CA 2.647 60.519 58.000 -0.213 0.000 1.215 50 F CB -0.808 37.831 39.000 -0.600 0.000 0.972 50 F HN 0.228 nan 8.300 nan 0.000 0.483 51 T N 0.167 114.852 114.554 0.219 0.000 2.821 51 T HA -0.167 4.183 4.350 0.000 0.000 0.267 51 T C 1.471 176.208 174.700 0.061 0.000 1.046 51 T CA 1.440 63.646 62.100 0.176 0.000 1.139 51 T CB -0.406 68.537 68.868 0.124 0.000 0.871 51 T HN 0.320 nan 8.240 nan 0.000 0.454 52 D N 1.228 121.635 120.400 0.011 0.000 2.084 52 D HA -0.078 4.562 4.640 0.000 0.000 0.194 52 D C 2.517 178.777 176.300 -0.066 0.000 0.990 52 D CA 1.547 55.539 54.000 -0.013 0.000 0.826 52 D CB -0.790 40.000 40.800 -0.016 0.000 0.971 52 D HN 0.427 nan 8.370 nan 0.000 0.453 53 I N 0.498 120.995 120.570 -0.122 0.000 2.163 53 I HA -0.279 3.891 4.170 0.000 0.000 0.243 53 I C 2.559 178.412 176.117 -0.439 0.000 1.085 53 I CA 1.703 62.857 61.300 -0.243 0.000 1.347 53 I CB -1.626 36.246 38.000 -0.213 0.000 1.044 53 I HN 0.037 nan 8.210 nan 0.000 0.408 54 Y N 1.775 121.730 120.300 -0.575 0.000 2.097 54 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 54 Y C 2.734 178.461 175.900 -0.287 0.000 1.152 54 Y CA 2.674 60.434 58.100 -0.566 0.000 1.136 54 Y CB -0.311 37.896 38.460 -0.421 0.000 0.975 54 Y HN 0.455 nan 8.280 nan 0.000 0.498 55 N N 0.377 119.133 118.700 0.094 0.000 2.084 55 N HA -0.200 4.540 4.740 0.000 0.000 0.190 55 N C 1.605 177.091 175.510 -0.040 0.000 1.030 55 N CA 1.698 54.799 53.050 0.085 0.000 0.849 55 N CB -0.801 37.761 38.487 0.124 0.000 1.012 55 N HN 0.544 nan 8.380 nan 0.000 0.423 56 D N 0.013 120.365 120.400 -0.080 0.000 2.116 56 D HA -0.123 4.517 4.640 0.000 0.000 0.193 56 D C 0.704 176.918 176.300 -0.143 0.000 0.998 56 D CA 0.697 54.642 54.000 -0.092 0.000 0.836 56 D CB 0.033 40.781 40.800 -0.086 0.000 0.951 56 D HN -0.043 nan 8.370 nan 0.000 0.449 60 G N 0.841 109.625 108.800 -0.026 0.000 2.606 60 G HA2 0.205 4.165 3.960 0.000 0.000 0.252 60 G HA3 0.205 4.165 3.960 0.000 0.000 0.252 60 G C -0.155 174.736 174.900 -0.014 0.000 1.206 60 G CA -0.038 45.052 45.100 -0.017 0.000 0.861 60 G HN 0.132 nan 8.290 nan 0.000 0.561 61 E N -0.829 119.365 120.200 -0.009 0.000 2.481 61 E HA 0.270 4.620 4.350 0.000 0.000 0.263 61 E C 0.081 176.678 176.600 -0.004 0.000 0.992 61 E CA 0.626 57.022 56.400 -0.006 0.000 0.938 61 E CB 0.355 30.049 29.700 -0.009 0.000 0.933 61 E HN 0.418 nan 8.360 nan 0.000 0.453 62 S N 1.275 116.977 115.700 0.003 0.000 2.597 62 S HA 0.364 4.835 4.470 0.000 0.000 0.274 62 S C 0.346 174.961 174.600 0.025 0.000 1.132 62 S CA -0.173 58.035 58.200 0.013 0.000 0.835 62 S CB 1.022 64.230 63.200 0.013 0.000 1.092 62 S HN 0.560 nan 8.310 nan 0.000 0.457 63 G N 1.376 110.201 108.800 0.043 0.000 2.744 63 G HA2 0.196 4.156 3.960 0.000 0.000 0.211 63 G HA3 0.196 4.156 3.960 0.000 0.000 0.211 63 G C 0.428 175.391 174.900 0.104 0.000 1.143 63 G CA 0.252 45.392 45.100 0.068 0.000 0.788 63 G HN 0.568 nan 8.290 nan 0.000 0.534 64 L N 1.207 122.479 121.223 0.082 0.000 2.456 64 L HA 0.374 4.714 4.340 0.000 0.000 0.257 64 L C 1.028 177.923 176.870 0.043 0.000 1.162 64 L CA -0.635 54.249 54.840 0.075 0.000 0.808 64 L CB 1.264 43.335 42.059 0.020 0.000 1.136 64 L HN 0.172 nan 8.230 nan 0.000 0.466 65 S N -0.038 115.685 115.700 0.038 0.000 2.693 65 S HA 0.376 4.846 4.470 0.000 0.000 0.276 65 S C 0.865 175.470 174.600 0.008 0.000 1.192 65 S CA -0.093 58.120 58.200 0.021 0.000 0.994 65 S CB 1.594 64.807 63.200 0.022 0.000 1.012 65 S HN 0.622 nan 8.310 nan 0.000 0.550 66 K N 0.017 120.421 120.400 0.007 0.000 2.097 66 K HA 0.025 4.345 4.320 0.000 0.000 0.205 66 K C 1.979 178.581 176.600 0.003 0.000 1.050 66 K CA 1.530 57.819 56.287 0.004 0.000 0.938 66 K CB -1.417 31.091 32.500 0.014 0.000 0.718 66 K HN 0.681 nan 8.250 nan 0.000 0.442 67 L N 1.355 122.582 121.223 0.007 0.000 2.191 67 L HA -0.087 4.253 4.340 0.000 0.000 0.212 67 L C 1.455 178.317 176.870 -0.013 0.000 1.103 67 L CA 1.964 56.806 54.840 0.003 0.000 0.769 67 L CB -0.260 41.804 42.059 0.009 0.000 0.908 67 L HN 0.394 nan 8.230 nan 0.000 0.438 68 D N -0.365 120.029 120.400 -0.010 0.000 2.117 68 D HA -0.151 4.489 4.640 0.000 0.000 0.198 68 D C 2.326 178.593 176.300 -0.056 0.000 0.982 68 D CA 1.081 55.067 54.000 -0.023 0.000 0.828 68 D CB 0.047 40.849 40.800 0.004 0.000 0.967 68 D HN 0.245 nan 8.370 nan 0.000 0.464 69 R N 0.559 121.029 120.500 -0.051 0.000 2.092 69 R HA -0.001 4.339 4.340 0.000 0.000 0.231 69 R C 1.102 177.339 176.300 -0.105 0.000 1.119 69 R CA 0.619 56.679 56.100 -0.067 0.000 0.970 69 R CB 0.002 30.268 30.300 -0.057 0.000 0.864 69 R HN 0.157 nan 8.270 nan 0.000 0.440 73 A N 1.109 123.605 122.820 -0.540 0.000 1.881 73 A HA -0.238 4.082 4.320 0.000 0.000 0.219 73 A C 2.146 179.335 177.584 -0.659 0.000 1.215 73 A CA 3.011 54.318 52.037 -1.217 0.000 0.648 73 A CB -1.037 16.934 19.000 -1.714 0.000 0.832 73 A HN 0.245 nan 8.150 nan 0.000 0.455 74 V N -0.460 119.228 119.914 -0.376 0.000 2.358 74 V HA -0.169 3.951 4.120 0.000 0.000 0.246 74 V C 3.033 179.052 176.094 -0.125 0.000 1.047 74 V CA 1.877 64.065 62.300 -0.187 0.000 1.035 74 V CB -1.411 30.358 31.823 -0.090 0.000 0.658 74 V HN 0.673 nan 8.190 nan 0.000 0.452 75 A N 0.081 122.820 122.820 -0.136 0.000 1.883 75 A HA -0.171 4.149 4.320 0.000 0.000 0.217 75 A C 2.406 179.948 177.584 -0.069 0.000 1.186 75 A CA 2.218 54.202 52.037 -0.088 0.000 0.624 75 A CB -0.751 18.114 19.000 -0.224 0.000 0.822 75 A HN 0.334 nan 8.150 nan 0.000 0.444 76 V N -0.111 119.740 119.914 -0.105 0.000 2.343 76 V HA -0.207 3.913 4.120 0.000 0.000 0.247 76 V C 2.748 178.817 176.094 -0.042 0.000 1.051 76 V CA 2.320 64.585 62.300 -0.057 0.000 1.036 76 V CB -0.765 31.044 31.823 -0.024 0.000 0.654 76 V HN 0.559 nan 8.190 nan 0.000 0.451 77 S N -0.546 115.115 115.700 -0.064 0.000 2.402 77 S HA -0.180 4.290 4.470 0.000 0.000 0.229 77 S C 2.202 176.785 174.600 -0.028 0.000 1.021 77 S CA 1.547 59.738 58.200 -0.014 0.000 0.974 77 S CB -0.287 62.907 63.200 -0.009 0.000 0.800 77 S HN 0.586 nan 8.310 nan 0.000 0.484 78 S N 1.414 117.080 115.700 -0.056 0.000 2.368 78 S HA 0.002 4.472 4.470 0.000 0.000 0.224 78 S C 1.783 176.223 174.600 -0.267 0.000 1.029 78 S CA 0.829 58.965 58.200 -0.107 0.000 0.988 78 S CB -0.418 62.762 63.200 -0.032 0.000 0.838 78 S HN 0.465 nan 8.310 nan 0.000 0.462 79 I N 1.943 122.420 120.570 -0.154 0.000 2.163 79 I HA -0.188 3.982 4.170 0.000 0.000 0.243 79 I C 1.625 177.626 176.117 -0.192 0.000 1.085 79 I CA 1.182 62.387 61.300 -0.159 0.000 1.347 79 I CB -0.463 37.508 38.000 -0.049 0.000 1.044 79 I HN 0.306 nan 8.210 nan 0.000 0.408 80 N N -0.375 118.267 118.700 -0.098 0.000 2.461 80 N HA -0.062 4.678 4.740 0.000 0.000 0.188 80 N C -0.148 175.419 175.510 0.095 0.000 1.134 80 N CA 0.377 53.430 53.050 0.005 0.000 0.878 80 N CB -0.204 38.306 38.487 0.038 0.000 0.972 80 N HN 0.315 nan 8.380 nan 0.000 0.456 81 H N -1.063 118.049 119.070 0.070 0.000 2.672 81 H HA -0.180 4.376 4.556 0.000 0.000 0.325 81 H C -0.170 175.229 175.328 0.117 0.000 1.158 81 H CA 0.408 56.507 56.048 0.085 0.000 1.134 81 H CB -1.848 27.954 29.762 0.066 0.000 1.553 81 H HN 0.243 nan 8.280 nan 0.000 0.419 82 C N 2.167 121.589 119.300 0.204 0.000 2.239 82 C HA 0.223 4.683 4.460 0.000 0.000 0.325 82 C C 1.962 177.111 174.990 0.265 0.000 1.231 82 C CA -0.646 58.504 59.018 0.221 0.000 1.652 82 C CB -0.922 26.929 27.740 0.185 0.000 2.284 82 C HN 0.615 nan 8.230 nan 0.000 0.499 83 Y N 5.182 125.581 120.300 0.166 0.000 2.181 83 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 83 Y C 1.756 177.752 175.900 0.160 0.000 1.146 83 Y CA 2.531 60.722 58.100 0.151 0.000 1.164 83 Y CB -0.860 37.681 38.460 0.133 0.000 0.982 83 Y HN 0.847 nan 8.280 nan 0.000 0.515 84 Y N -0.145 120.112 120.300 -0.071 0.000 2.089 84 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 84 Y C 2.630 178.476 175.900 -0.089 0.000 1.139 84 Y CA 2.075 60.079 58.100 -0.160 0.000 1.123 84 Y CB -0.980 37.481 38.460 0.002 0.000 0.980 84 Y HN 0.226 nan 8.280 nan 0.000 0.493 85 C N -0.075 119.454 119.300 0.382 0.000 2.457 85 C HA -0.076 4.384 4.460 0.000 0.000 0.278 85 C C 2.819 177.920 174.990 0.186 0.000 1.309 85 C CA 0.699 59.981 59.018 0.440 0.000 1.735 85 C CB -1.432 26.564 27.740 0.427 0.000 1.992 85 C HN 0.577 nan 8.230 nan 0.000 0.493 86 L N 0.679 121.960 121.223 0.096 0.000 2.079 86 L HA -0.165 4.175 4.340 0.000 0.000 0.210 86 L C 2.645 179.493 176.870 -0.037 0.000 1.081 86 L CA 1.702 56.570 54.840 0.047 0.000 0.752 86 L CB -0.933 41.186 42.059 0.100 0.000 0.896 86 L HN 0.391 nan 8.230 nan 0.000 0.433 87 T N -0.600 113.856 114.554 -0.162 0.000 2.812 87 T HA -0.040 4.310 4.350 0.000 0.000 0.264 87 T C 1.948 176.322 174.700 -0.542 0.000 1.042 87 T CA 1.142 63.064 62.100 -0.297 0.000 1.140 87 T CB -0.081 68.489 68.868 -0.498 0.000 0.870 87 T HN 0.418 nan 8.240 nan 0.000 0.445 88 A N 1.091 123.477 122.820 -0.723 0.000 1.903 88 A HA -0.038 4.282 4.320 0.000 0.000 0.213 88 A C 2.061 179.202 177.584 -0.738 0.000 1.185 88 A CA 0.806 52.130 52.037 -1.188 0.000 0.628 88 A CB -0.541 17.870 19.000 -0.980 0.000 0.830 88 A HN 0.525 nan 8.150 nan 0.000 0.446 89 H N -0.829 118.106 119.070 -0.226 0.000 2.482 89 H HA 0.019 4.575 4.556 0.000 0.000 0.286 89 H C 2.359 177.607 175.328 -0.133 0.000 1.017 89 H CA 0.871 56.835 56.048 -0.140 0.000 1.322 89 H CB -0.254 29.414 29.762 -0.157 0.000 1.426 89 H HN 0.514 nan 8.280 nan 0.000 0.546 90 G N 0.977 109.746 108.800 -0.050 0.000 2.422 90 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 90 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 90 G C 1.967 176.837 174.900 -0.049 0.000 1.146 90 G CA 0.933 46.012 45.100 -0.035 0.000 0.769 90 G HN 0.444 nan 8.290 nan 0.000 0.547 91 A N 1.069 123.818 122.820 -0.119 0.000 1.940 91 A HA 0.247 4.567 4.320 0.000 0.000 0.219 91 A C 2.768 180.330 177.584 -0.038 0.000 1.176 91 A CA 2.243 54.236 52.037 -0.073 0.000 0.631 91 A CB -0.629 18.308 19.000 -0.104 0.000 0.814 91 A HN 0.732 nan 8.150 nan 0.000 0.446 92 A N -0.624 122.160 122.820 -0.061 0.000 1.897 92 A HA 0.071 4.391 4.320 0.000 0.000 0.215 92 A C 2.197 179.788 177.584 0.012 0.000 1.181 92 A CA 1.569 53.603 52.037 -0.005 0.000 0.620 92 A CB -0.860 18.151 19.000 0.019 0.000 0.821 92 A HN 0.380 nan 8.150 nan 0.000 0.443 93 V N 0.459 120.377 119.914 0.007 0.000 2.343 93 V HA -0.293 3.827 4.120 0.000 0.000 0.247 93 V C 2.623 178.725 176.094 0.014 0.000 1.051 93 V CA 2.224 64.529 62.300 0.009 0.000 1.036 93 V CB -0.930 30.895 31.823 0.003 0.000 0.654 93 V HN 0.518 nan 8.190 nan 0.000 0.451 94 R N -0.414 120.095 120.500 0.014 0.000 2.083 94 R HA -0.180 4.160 4.340 0.000 0.000 0.237 94 R C 2.458 178.771 176.300 0.021 0.000 1.137 94 R CA 1.554 57.666 56.100 0.019 0.000 0.951 94 R CB -0.443 29.870 30.300 0.023 0.000 0.851 94 R HN 0.564 nan 8.270 nan 0.000 0.434 95 Q N 0.835 120.648 119.800 0.022 0.000 1.948 95 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 95 Q C 2.434 178.448 176.000 0.023 0.000 0.992 95 Q CA 1.563 57.381 55.803 0.025 0.000 0.849 95 Q CB -0.450 28.306 28.738 0.031 0.000 0.918 95 Q HN 0.356 nan 8.270 nan 0.000 0.421 96 L N 0.892 122.130 121.223 0.024 0.000 1.971 96 L HA -0.243 4.097 4.340 0.000 0.000 0.215 96 L C 2.752 179.634 176.870 0.019 0.000 1.072 96 L CA 1.824 56.678 54.840 0.023 0.000 0.758 96 L CB -0.845 41.229 42.059 0.024 0.000 0.889 96 L HN 0.321 nan 8.230 nan 0.000 0.433 97 S N -0.506 115.205 115.700 0.018 0.000 2.447 97 S HA -0.040 4.430 4.470 0.000 0.000 0.233 97 S C 1.696 176.306 174.600 0.017 0.000 1.006 97 S CA 0.695 58.905 58.200 0.017 0.000 0.957 97 S CB -0.242 62.968 63.200 0.017 0.000 0.773 97 S HN 0.639 nan 8.310 nan 0.000 0.507 98 G N 1.007 109.818 108.800 0.018 0.000 2.155 98 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 98 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 98 G C -0.255 174.655 174.900 0.018 0.000 0.983 98 G CA 0.379 45.489 45.100 0.017 0.000 0.676 98 G HN 0.735 nan 8.290 nan 0.000 0.528 99 D N -0.227 120.184 120.400 0.019 0.000 2.441 99 D HA 0.545 5.185 4.640 0.000 0.000 0.231 99 D C -0.666 175.647 176.300 0.021 0.000 1.073 99 D CA -2.334 51.677 54.000 0.019 0.000 0.850 99 D CB 1.515 42.327 40.800 0.020 0.000 1.062 99 D HN 0.058 nan 8.370 nan 0.000 0.524 100 P HA -0.100 nan 4.420 nan 0.000 0.215 100 P C 1.089 178.405 177.300 0.026 0.000 1.157 100 P CA 1.400 64.515 63.100 0.025 0.000 0.868 100 P CB 0.203 31.918 31.700 0.024 0.000 0.788 101 A N -0.814 122.020 122.820 0.024 0.000 2.024 101 A HA -0.178 4.142 4.320 0.000 0.000 0.220 101 A C 2.100 179.701 177.584 0.028 0.000 1.164 101 A CA 1.456 53.508 52.037 0.025 0.000 0.643 101 A CB -1.562 17.451 19.000 0.022 0.000 0.806 101 A HN 0.201 nan 8.150 nan 0.000 0.451 102 L N -0.284 120.956 121.223 0.028 0.000 2.072 102 L HA 0.122 4.462 4.340 0.000 0.000 0.205 102 L C 2.303 179.192 176.870 0.033 0.000 1.079 102 L CA 2.207 57.066 54.840 0.032 0.000 0.752 102 L CB -1.075 41.002 42.059 0.028 0.000 0.906 102 L HN 0.233 nan 8.230 nan 0.000 0.436 103 G N -0.453 108.363 108.800 0.028 0.000 2.442 103 G HA2 -0.171 3.789 3.960 0.000 0.000 0.219 103 G HA3 -0.171 3.789 3.960 0.000 0.000 0.219 103 G C 0.907 175.827 174.900 0.033 0.000 1.141 103 G CA 0.455 45.571 45.100 0.026 0.000 0.763 103 G HN 0.414 nan 8.290 nan 0.000 0.554 110 F N 3.097 123.043 119.950 -0.006 0.000 2.154 110 F HA 0.017 4.544 4.527 0.000 0.000 0.301 110 F C 1.688 177.490 175.800 0.004 0.000 1.087 110 F CA 0.901 58.900 58.000 -0.002 0.000 1.274 110 F CB -0.286 38.711 39.000 -0.005 0.000 1.009 110 F HN 0.349 nan 8.300 nan 0.000 0.485 111 R N 0.935 121.095 120.500 -0.567 0.000 2.371 111 R HA -0.027 4.313 4.340 0.000 0.000 0.226 111 R C 1.975 178.204 176.300 -0.118 0.000 1.132 111 R CA 0.721 56.611 56.100 -0.350 0.000 1.027 111 R CB -0.629 29.399 30.300 -0.453 0.000 0.848 111 R HN 0.531 nan 8.270 nan 0.000 0.479 112 A N 0.394 123.171 122.820 -0.071 0.000 2.275 112 A HA 0.259 4.579 4.320 0.000 0.000 0.212 112 A C 1.767 179.363 177.584 0.020 0.000 1.201 112 A CA 0.488 52.513 52.037 -0.020 0.000 0.843 112 A CB 0.241 19.230 19.000 -0.018 0.000 0.873 112 A HN 0.272 nan 8.150 nan 0.000 0.492 113 A N -0.067 122.786 122.820 0.055 0.000 2.302 113 A HA 0.303 4.623 4.320 0.000 0.000 0.219 113 A C 0.152 177.775 177.584 0.065 0.000 1.243 113 A CA 0.367 52.448 52.037 0.073 0.000 0.856 113 A CB -0.320 18.749 19.000 0.114 0.000 0.893 113 A HN 0.377 nan 8.150 nan 0.000 0.491 114 D N -0.322 120.111 120.400 0.054 0.000 2.697 114 D HA -0.164 4.476 4.640 0.000 0.000 0.235 114 D C 0.019 176.350 176.300 0.051 0.000 1.167 114 D CA 0.845 54.871 54.000 0.044 0.000 0.656 114 D CB -1.486 39.333 40.800 0.031 0.000 1.025 114 D HN 0.487 nan 8.370 nan 0.000 0.419 115 L N -0.199 121.067 121.223 0.071 0.000 2.490 115 L HA 0.270 4.610 4.340 0.000 0.000 0.245 115 L C 1.672 178.576 176.870 0.057 0.000 1.185 115 L CA -0.430 54.453 54.840 0.072 0.000 0.813 115 L CB 0.540 42.662 42.059 0.105 0.000 1.233 115 L HN 0.183 nan 8.230 nan 0.000 0.489 116 S N -0.672 115.058 115.700 0.050 0.000 2.686 116 S HA 0.311 4.781 4.470 0.000 0.000 0.270 116 S C -2.046 172.583 174.600 0.048 0.000 1.194 116 S CA -1.039 57.183 58.200 0.036 0.000 0.990 116 S CB 1.053 64.265 63.200 0.020 0.000 1.029 116 S HN 0.365 nan 8.310 nan 0.000 0.560 117 P HA 0.037 nan 4.420 nan 0.000 0.225 117 P C 1.552 178.887 177.300 0.058 0.000 1.156 117 P CA 0.602 63.728 63.100 0.044 0.000 0.787 117 P CB -0.001 31.712 31.700 0.022 0.000 0.802 118 R N 0.531 121.052 120.500 0.035 0.000 2.062 118 R HA -0.057 4.283 4.340 0.000 0.000 0.226 118 R C 1.897 178.313 176.300 0.193 0.000 1.125 118 R CA 1.383 57.517 56.100 0.057 0.000 0.966 118 R CB -0.579 29.654 30.300 -0.112 0.000 0.861 118 R HN 0.156 nan 8.270 nan 0.000 0.433 119 Q N -0.111 119.761 119.800 0.119 0.000 2.167 119 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 119 Q C 1.852 177.894 176.000 0.071 0.000 0.970 119 Q CA 2.000 57.863 55.803 0.099 0.000 0.855 119 Q CB 0.067 28.843 28.738 0.063 0.000 0.911 119 Q HN 0.372 nan 8.270 nan 0.000 0.438 120 T N 1.050 115.663 114.554 0.098 0.000 2.732 120 T HA 0.013 4.363 4.350 0.000 0.000 0.261 120 T C 1.009 175.777 174.700 0.113 0.000 1.040 120 T CA 0.621 62.795 62.100 0.123 0.000 1.145 120 T CB -0.284 68.667 68.868 0.138 0.000 0.866 120 T HN 0.401 nan 8.240 nan 0.000 0.427 124 E N 0.653 120.818 120.200 -0.057 0.000 2.110 124 E HA -0.166 4.184 4.350 0.000 0.000 0.193 124 E C 1.748 178.390 176.600 0.070 0.000 0.988 124 E CA 1.682 58.136 56.400 0.089 0.000 0.804 124 E CB -0.031 29.759 29.700 0.151 0.000 0.745 124 E HN 0.421 nan 8.360 nan 0.000 0.458 125 F N 1.484 121.400 119.950 -0.057 0.000 2.146 125 F HA -0.102 4.425 4.527 0.000 0.000 0.298 125 F C 2.283 178.036 175.800 -0.078 0.000 1.096 125 F CA 1.354 59.316 58.000 -0.063 0.000 1.275 125 F CB -0.166 38.781 39.000 -0.088 0.000 1.008 125 F HN -0.029 nan 8.300 nan 0.000 0.480 126 A N -0.474 122.390 122.820 0.074 0.000 1.972 126 A HA -0.092 4.228 4.320 0.000 0.000 0.219 126 A C 2.251 179.786 177.584 -0.081 0.000 1.169 126 A CA 1.741 53.767 52.037 -0.018 0.000 0.635 126 A CB -1.248 17.722 19.000 -0.050 0.000 0.810 126 A HN 0.275 nan 8.150 nan 0.000 0.446 127 V N -0.036 119.838 119.914 -0.066 0.000 2.323 127 V HA -0.215 3.905 4.120 0.000 0.000 0.244 127 V C 2.503 178.558 176.094 -0.065 0.000 1.041 127 V CA 2.270 64.558 62.300 -0.020 0.000 1.025 127 V CB -0.542 31.338 31.823 0.094 0.000 0.656 127 V HN 0.661 nan 8.190 nan 0.000 0.451 128 K N -0.338 119.988 120.400 -0.124 0.000 2.097 128 K HA -0.160 4.160 4.320 0.000 0.000 0.205 128 K C 2.108 178.575 176.600 -0.222 0.000 1.050 128 K CA 1.265 57.453 56.287 -0.165 0.000 0.938 128 K CB -0.154 32.222 32.500 -0.207 0.000 0.718 128 K HN 0.303 nan 8.250 nan 0.000 0.442 129 L N 0.897 121.927 121.223 -0.322 0.000 2.141 129 L HA -0.114 4.226 4.340 0.000 0.000 0.209 129 L C 1.864 178.649 176.870 -0.142 0.000 1.094 129 L CA 1.729 56.402 54.840 -0.278 0.000 0.763 129 L CB -0.369 41.504 42.059 -0.310 0.000 0.908 129 L HN 0.161 nan 8.230 nan 0.000 0.437 130 T N -1.150 113.341 114.554 -0.106 0.000 2.809 130 T HA -0.084 4.266 4.350 0.000 0.000 0.260 130 T C 1.659 176.330 174.700 -0.048 0.000 1.039 130 T CA 1.453 63.518 62.100 -0.058 0.000 1.141 130 T CB -0.042 68.803 68.868 -0.037 0.000 0.869 130 T HN 0.392 nan 8.240 nan 0.000 0.437 131 E N 1.139 121.310 120.200 -0.049 0.000 2.170 131 E HA -0.010 4.340 4.350 0.000 0.000 0.191 131 E C 0.396 176.973 176.600 -0.040 0.000 0.981 131 E CA 0.679 57.059 56.400 -0.032 0.000 0.830 131 E CB 0.219 29.907 29.700 -0.021 0.000 0.775 131 E HN 0.632 nan 8.360 nan 0.000 0.470 132 E N 0.201 120.364 120.200 -0.062 0.000 3.626 132 E HA 0.107 4.457 4.350 0.000 0.000 0.245 132 E C -2.335 174.215 176.600 -0.082 0.000 1.236 132 E CA -1.219 55.145 56.400 -0.060 0.000 1.072 132 E CB 1.023 30.692 29.700 -0.052 0.000 1.309 132 E HN 0.000 nan 8.360 nan 0.000 0.400 133 P HA -0.246 nan 4.420 nan 0.000 0.218 133 P C 1.313 178.573 177.300 -0.067 0.000 1.148 133 P CA 1.346 64.394 63.100 -0.086 0.000 0.822 133 P CB 0.284 31.944 31.700 -0.066 0.000 0.784 134 A N 0.361 123.152 122.820 -0.048 0.000 2.070 134 A HA -0.133 4.187 4.320 0.000 0.000 0.220 134 A C 2.037 179.600 177.584 -0.035 0.000 1.159 134 A CA 1.284 53.300 52.037 -0.035 0.000 0.656 134 A CB -0.796 18.189 19.000 -0.025 0.000 0.800 134 A HN 0.195 nan 8.150 nan 0.000 0.453 135 K N -0.329 120.043 120.400 -0.047 0.000 2.372 135 K HA 0.221 4.541 4.320 0.000 0.000 0.200 135 K C -0.348 176.222 176.600 -0.050 0.000 1.022 135 K CA -0.311 55.951 56.287 -0.041 0.000 1.125 135 K CB 0.287 32.763 32.500 -0.039 0.000 0.855 135 K HN 0.315 nan 8.250 nan 0.000 0.524 136 I N 3.042 123.570 120.570 -0.070 0.000 2.618 136 I HA -0.029 4.141 4.170 0.000 0.000 0.284 136 I C 0.725 176.836 176.117 -0.008 0.000 1.146 136 I CA 0.400 61.659 61.300 -0.068 0.000 1.425 136 I CB 0.094 38.034 38.000 -0.099 0.000 1.383 136 I HN -0.162 nan 8.210 nan 0.000 0.562 137 V N 3.646 123.571 119.914 0.018 0.000 3.105 137 V HA 0.534 4.654 4.120 0.000 0.000 0.311 137 V C 0.790 176.923 176.094 0.066 0.000 1.282 137 V CA -0.700 61.621 62.300 0.035 0.000 1.065 137 V CB 1.555 33.392 31.823 0.025 0.000 1.136 137 V HN 0.610 nan 8.190 nan 0.000 0.469 138 E N 0.966 121.200 120.200 0.057 0.000 2.152 138 E HA 0.052 4.402 4.350 0.000 0.000 0.192 138 E C 1.864 178.506 176.600 0.071 0.000 0.983 138 E CA 2.012 58.451 56.400 0.065 0.000 0.818 138 E CB -0.533 29.195 29.700 0.047 0.000 0.758 138 E HN 0.964 nan 8.360 nan 0.000 0.467 139 A N 1.059 123.916 122.820 0.062 0.000 1.948 139 A HA -0.246 4.074 4.320 0.000 0.000 0.220 139 A C 1.903 179.541 177.584 0.091 0.000 1.177 139 A CA 1.970 54.045 52.037 0.063 0.000 0.636 139 A CB -0.696 18.334 19.000 0.049 0.000 0.815 139 A HN 0.339 nan 8.150 nan 0.000 0.449 140 D N -0.721 119.751 120.400 0.119 0.000 2.084 140 D HA -0.125 4.515 4.640 0.000 0.000 0.196 140 D C 2.263 178.713 176.300 0.251 0.000 0.985 140 D CA 1.256 55.380 54.000 0.207 0.000 0.826 140 D CB -0.261 40.664 40.800 0.210 0.000 0.978 140 D HN 0.454 nan 8.370 nan 0.000 0.456 141 R N 0.904 121.522 120.500 0.197 0.000 2.073 141 R HA -0.067 4.273 4.340 0.000 0.000 0.234 141 R C 2.469 178.799 176.300 0.051 0.000 1.134 141 R CA 1.145 57.292 56.100 0.079 0.000 0.952 141 R CB -0.370 29.973 30.300 0.071 0.000 0.850 141 R HN 0.067 nan 8.270 nan 0.000 0.433 142 A N 1.497 124.355 122.820 0.065 0.000 1.927 142 A HA -0.258 4.062 4.320 0.000 0.000 0.220 142 A C 2.404 180.025 177.584 0.062 0.000 1.185 142 A CA 2.110 54.180 52.037 0.054 0.000 0.639 142 A CB -0.847 18.183 19.000 0.051 0.000 0.820 142 A HN 0.456 nan 8.150 nan 0.000 0.451 143 A N -0.612 122.256 122.820 0.080 0.000 1.933 143 A HA -0.044 4.276 4.320 0.000 0.000 0.218 143 A C 2.176 179.823 177.584 0.104 0.000 1.175 143 A CA 1.544 53.635 52.037 0.090 0.000 0.628 143 A CB -0.567 18.500 19.000 0.111 0.000 0.814 143 A HN 0.502 nan 8.150 nan 0.000 0.444 144 L N -1.322 119.955 121.223 0.090 0.000 2.093 144 L HA -0.155 4.185 4.340 0.000 0.000 0.208 144 L C 2.852 179.840 176.870 0.198 0.000 1.085 144 L CA 1.188 56.109 54.840 0.136 0.000 0.755 144 L CB -0.429 41.572 42.059 -0.098 0.000 0.904 144 L HN 0.358 nan 8.230 nan 0.000 0.435 145 R N 0.175 120.735 120.500 0.100 0.000 2.081 145 R HA -0.167 4.173 4.340 0.000 0.000 0.235 145 R C 2.294 178.622 176.300 0.046 0.000 1.131 145 R CA 1.305 57.450 56.100 0.075 0.000 0.960 145 R CB -0.148 30.180 30.300 0.046 0.000 0.856 145 R HN 0.303 nan 8.270 nan 0.000 0.436 146 K N 0.005 120.432 120.400 0.046 0.000 2.147 146 K HA -0.071 4.249 4.320 0.000 0.000 0.205 146 K C 1.900 178.499 176.600 -0.001 0.000 1.049 146 K CA 1.237 57.537 56.287 0.022 0.000 0.936 146 K CB -0.008 32.511 32.500 0.031 0.000 0.722 146 K HN 0.143 nan 8.250 nan 0.000 0.446 147 A N 0.217 123.048 122.820 0.019 0.000 2.168 147 A HA 0.094 4.414 4.320 0.000 0.000 0.215 147 A C 1.241 178.666 177.584 -0.265 0.000 1.152 147 A CA 1.130 53.132 52.037 -0.058 0.000 0.716 147 A CB -0.152 18.887 19.000 0.065 0.000 0.794 147 A HN 0.411 nan 8.150 nan 0.000 0.465 148 G N -2.323 106.340 108.800 -0.229 0.000 2.181 148 G HA2 -0.102 3.858 3.960 0.000 0.000 0.152 148 G HA3 -0.102 3.858 3.960 0.000 0.000 0.152 148 G C -0.369 174.315 174.900 -0.360 0.000 1.026 148 G CA -0.354 44.575 45.100 -0.286 0.000 0.699 148 G HN 0.221 nan 8.290 nan 0.000 0.497 149 F N 2.153 122.081 119.950 -0.037 0.000 2.458 149 F HA 0.692 5.219 4.527 0.000 0.000 0.336 149 F C 1.101 176.875 175.800 -0.043 0.000 1.114 149 F CA -0.438 57.533 58.000 -0.047 0.000 0.987 149 F CB 1.869 40.825 39.000 -0.073 0.000 1.130 149 F HN 0.284 nan 8.300 nan 0.000 0.458 150 S N 0.789 116.596 115.700 0.179 0.000 2.634 150 S HA 0.148 4.618 4.470 0.000 0.000 0.261 150 S C 0.585 175.227 174.600 0.069 0.000 1.271 150 S CA -0.572 57.679 58.200 0.085 0.000 0.985 150 S CB 0.830 64.062 63.200 0.053 0.000 0.968 150 S HN 0.571 nan 8.310 nan 0.000 0.568 151 D N 0.207 120.630 120.400 0.038 0.000 2.224 151 D HA -0.009 4.631 4.640 0.000 0.000 0.205 151 D C 1.948 178.276 176.300 0.047 0.000 0.965 151 D CA 0.798 54.819 54.000 0.034 0.000 0.852 151 D CB -0.252 40.562 40.800 0.023 0.000 0.947 151 D HN 0.549 nan 8.370 nan 0.000 0.494 152 R N 1.040 121.553 120.500 0.022 0.000 2.115 152 R HA -0.078 4.262 4.340 0.000 0.000 0.230 152 R C 1.032 177.377 176.300 0.074 0.000 1.111 152 R CA 1.305 57.413 56.100 0.014 0.000 0.976 152 R CB -0.416 29.863 30.300 -0.035 0.000 0.870 152 R HN -0.001 nan 8.270 nan 0.000 0.445 153 D N -0.049 120.387 120.400 0.061 0.000 2.144 153 D HA -0.077 4.563 4.640 0.000 0.000 0.200 153 D C 1.869 178.109 176.300 -0.100 0.000 0.978 153 D CA 1.321 55.341 54.000 0.034 0.000 0.833 153 D CB -0.058 40.849 40.800 0.179 0.000 0.961 153 D HN 0.318 nan 8.370 nan 0.000 0.470 154 I N 0.253 120.767 120.570 -0.093 0.000 2.252 154 I HA -0.191 3.979 4.170 0.000 0.000 0.245 154 I C 2.488 178.541 176.117 -0.107 0.000 1.102 154 I CA 0.602 61.767 61.300 -0.226 0.000 1.385 154 I CB -0.189 37.691 38.000 -0.200 0.000 1.064 154 I HN 0.172 nan 8.210 nan 0.000 0.414 155 W N 2.840 124.055 121.300 -0.141 0.000 2.338 155 W HA -0.253 4.407 4.660 0.000 0.000 0.304 155 W C 1.862 178.325 176.519 -0.093 0.000 1.212 155 W CA 1.945 59.236 57.345 -0.090 0.000 1.264 155 W CB -0.393 29.029 29.460 -0.064 0.000 1.142 155 W HN 0.219 nan 8.180 nan 0.000 0.512 156 D N 0.572 121.084 120.400 0.187 0.000 2.097 156 D HA -0.178 4.462 4.640 0.000 0.000 0.195 156 D C 2.205 178.450 176.300 -0.092 0.000 0.989 156 D CA 2.028 56.063 54.000 0.059 0.000 0.827 156 D CB -0.772 40.063 40.800 0.059 0.000 0.966 156 D HN 0.223 nan 8.370 nan 0.000 0.456 157 I N 1.098 121.569 120.570 -0.165 0.000 2.208 157 I HA -0.289 3.881 4.170 0.000 0.000 0.245 157 I C 2.419 178.468 176.117 -0.113 0.000 1.097 157 I CA 1.234 62.411 61.300 -0.204 0.000 1.363 157 I CB -0.179 37.587 38.000 -0.391 0.000 1.051 157 I HN -0.063 nan 8.210 nan 0.000 0.413 158 A N -0.141 122.601 122.820 -0.131 0.000 1.873 158 A HA -0.178 4.142 4.320 0.000 0.000 0.215 158 A C 2.484 179.983 177.584 -0.141 0.000 1.186 158 A CA 2.128 54.137 52.037 -0.048 0.000 0.616 158 A CB -0.752 18.197 19.000 -0.085 0.000 0.823 158 A HN 0.381 nan 8.150 nan 0.000 0.442 159 S N -0.225 115.304 115.700 -0.286 0.000 2.368 159 S HA -0.126 4.344 4.470 0.000 0.000 0.225 159 S C 2.058 176.597 174.600 -0.102 0.000 1.030 159 S CA 1.760 59.792 58.200 -0.280 0.000 0.999 159 S CB -0.612 62.349 63.200 -0.398 0.000 0.844 159 S HN 0.712 nan 8.310 nan 0.000 0.459 160 T N 2.719 117.233 114.554 -0.066 0.000 2.622 160 T HA -0.104 4.246 4.350 0.000 0.000 0.266 160 T C 2.190 177.006 174.700 0.192 0.000 1.047 160 T CA 1.414 63.546 62.100 0.053 0.000 1.159 160 T CB -0.674 68.207 68.868 0.023 0.000 0.863 160 T HN 0.473 nan 8.240 nan 0.000 0.422 161 A N 1.501 124.379 122.820 0.096 0.000 1.902 161 A HA 0.145 4.465 4.320 0.000 0.000 0.217 161 A C 2.669 180.302 177.584 0.082 0.000 1.181 161 A CA 1.930 54.026 52.037 0.098 0.000 0.623 161 A CB -1.189 17.838 19.000 0.046 0.000 0.818 161 A HN 0.525 nan 8.150 nan 0.000 0.443 162 A N -0.993 121.844 122.820 0.028 0.000 1.883 162 A HA -0.095 4.225 4.320 0.000 0.000 0.217 162 A C 2.045 179.629 177.584 0.000 0.000 1.186 162 A CA 1.706 53.736 52.037 -0.010 0.000 0.624 162 A CB -0.824 18.137 19.000 -0.064 0.000 0.822 162 A HN 0.698 nan 8.150 nan 0.000 0.444 163 F N -0.282 119.576 119.950 -0.155 0.000 2.091 163 F HA -0.210 4.317 4.527 0.000 0.000 0.299 163 F C 1.767 177.344 175.800 -0.372 0.000 1.103 163 F CA 1.877 59.700 58.000 -0.295 0.000 1.228 163 F CB -0.439 38.302 39.000 -0.432 0.000 0.984 163 F HN 0.209 nan 8.300 nan 0.000 0.477 164 F N 0.197 120.086 119.950 -0.102 0.000 2.661 164 F HA -0.038 4.489 4.527 0.000 0.000 0.298 164 F C 1.528 177.238 175.800 -0.149 0.000 1.137 164 F CA 0.274 58.162 58.000 -0.185 0.000 1.454 164 F CB -0.827 38.109 39.000 -0.108 0.000 1.103 164 F HN -0.112 nan 8.300 nan 0.000 0.577 168 N N 1.748 120.459 118.700 0.017 0.000 2.094 168 N HA -0.094 4.646 4.740 0.000 0.000 0.191 168 N C 1.790 177.327 175.510 0.046 0.000 1.023 168 N CA 1.292 54.388 53.050 0.075 0.000 0.857 168 N CB -0.083 38.453 38.487 0.081 0.000 1.013 168 N HN 0.327 nan 8.380 nan 0.000 0.426 169 R N 0.524 121.028 120.500 0.007 0.000 2.062 169 R HA 0.008 4.348 4.340 0.000 0.000 0.226 169 R C 2.333 178.633 176.300 0.000 0.000 1.125 169 R CA 0.624 56.727 56.100 0.006 0.000 0.966 169 R CB -0.407 29.887 30.300 -0.009 0.000 0.861 169 R HN 0.034 nan 8.270 nan 0.000 0.433 170 V N 1.472 121.377 119.914 -0.015 0.000 2.219 170 V HA -0.329 3.791 4.120 0.000 0.000 0.248 170 V C 2.499 178.578 176.094 -0.025 0.000 1.053 170 V CA 2.209 64.496 62.300 -0.021 0.000 1.009 170 V CB -0.911 30.909 31.823 -0.006 0.000 0.636 170 V HN 0.449 nan 8.190 nan 0.000 0.445 171 A N -0.220 122.590 122.820 -0.016 0.000 1.917 171 A HA -0.216 4.104 4.320 0.000 0.000 0.219 171 A C 2.396 180.016 177.584 0.060 0.000 1.182 171 A CA 2.663 54.704 52.037 0.007 0.000 0.633 171 A CB -0.897 18.129 19.000 0.044 0.000 0.819 171 A HN 0.660 nan 8.150 nan 0.000 0.448 172 A N -0.322 122.537 122.820 0.066 0.000 1.873 172 A HA 0.195 4.515 4.320 0.000 0.000 0.215 172 A C 2.558 180.171 177.584 0.047 0.000 1.186 172 A CA 2.137 54.219 52.037 0.075 0.000 0.616 172 A CB -1.184 17.860 19.000 0.073 0.000 0.823 172 A HN 1.161 nan 8.150 nan 0.000 0.442 173 A N 0.631 123.466 122.820 0.025 0.000 1.892 173 A HA -0.180 4.140 4.320 0.000 0.000 0.218 173 A C 2.126 179.713 177.584 0.005 0.000 1.188 173 A CA 1.956 53.999 52.037 0.010 0.000 0.631 173 A CB -0.806 18.192 19.000 -0.004 0.000 0.822 173 A HN 1.105 nan 8.150 nan 0.000 0.447 174 I N -4.659 115.908 120.570 -0.004 0.000 3.603 174 I HA 0.205 4.375 4.170 0.000 0.000 0.297 174 I C 0.431 176.558 176.117 0.017 0.000 1.269 174 I CA 0.533 61.826 61.300 -0.012 0.000 1.361 174 I CB -0.243 37.726 38.000 -0.052 0.000 1.063 174 I HN 0.334 nan 8.210 nan 0.000 0.448 178 P HA 0.124 nan 4.420 nan 0.000 0.274 178 P C -0.617 176.554 177.300 -0.215 0.000 1.237 178 P CA -0.523 62.251 63.100 -0.542 0.000 0.793 178 P CB 0.616 31.745 31.700 -0.952 0.000 0.977 179 N N 1.248 119.836 118.700 -0.186 0.000 2.447 179 N HA -0.042 4.698 4.740 0.000 0.000 0.263 179 N C 0.965 176.276 175.510 -0.331 0.000 1.226 179 N CA 0.335 53.190 53.050 -0.326 0.000 0.906 179 N CB -0.353 37.733 38.487 -0.669 0.000 1.060 179 N HN 0.469 nan 8.380 nan 0.000 0.468 180 D N 2.027 122.315 120.400 -0.187 0.000 2.182 180 D HA -0.207 4.433 4.640 0.000 0.000 0.201 180 D C 1.802 178.024 176.300 -0.131 0.000 0.986 180 D CA 1.781 55.732 54.000 -0.082 0.000 0.847 180 D CB 0.186 41.004 40.800 0.031 0.000 0.942 180 D HN 0.678 nan 8.370 nan 0.000 0.467 181 E N -0.419 119.650 120.200 -0.218 0.000 2.171 181 E HA -0.250 4.100 4.350 0.000 0.000 0.197 181 E C 1.930 178.427 176.600 -0.170 0.000 0.997 181 E CA 1.420 57.703 56.400 -0.196 0.000 0.810 181 E CB -1.380 28.166 29.700 -0.255 0.000 0.738 181 E HN 0.531 nan 8.360 nan 0.000 0.467 182 Y N 0.919 121.076 120.300 -0.237 0.000 2.151 182 Y HA -0.206 4.344 4.550 0.000 0.000 0.284 182 Y C 2.542 178.329 175.900 -0.189 0.000 1.166 182 Y CA 1.406 59.350 58.100 -0.260 0.000 1.163 182 Y CB -0.561 37.658 38.460 -0.401 0.000 0.974 182 Y HN 0.456 nan 8.280 nan 0.000 0.511 183 H N -0.805 118.331 119.070 0.111 0.000 2.422 183 H HA 0.052 4.608 4.556 0.000 0.000 0.298 183 H C 1.293 176.651 175.328 0.050 0.000 1.098 183 H CA 0.834 56.924 56.048 0.071 0.000 1.315 183 H CB -0.563 29.239 29.762 0.067 0.000 1.382 183 H HN 0.286 nan 8.280 nan 0.000 0.523 187 R N 0.000 120.519 120.500 0.031 0.000 2.786 187 R HA 0.000 4.340 4.340 0.000 0.000 0.208 187 R CA 0.000 56.118 56.100 0.030 0.000 0.921 187 R CB 0.000 30.320 30.300 0.034 0.000 0.687 187 R HN 0.000 nan 8.270 nan 0.000 0.535