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 1p3v_1_A DATA FIRST_RESID 8 DATA SEQUENCE ALTFAKRLKA DTTAVHDSVD NLVMSVQPFV SKENYIKFLK LQSVFHKAVD DATA SEQUENCE HIYKDAELNK AIPELEYMAR YDAVTQDLKD LGEEPYKFDK ELPYEAGNKA DATA SEQUENCE IGWLYCAEGS NLGAAFLFKH AQKLDYNGEH GARHLAPHPD GRGKHWRAFV DATA SEQUENCE EHLNALNLTP EAEAEAIQGA REAFAFYKVV LRETFGLAAD AEAPEGMMP 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.591 177.584 0.012 0.000 1.274 8 A CA 0.000 52.041 52.037 0.006 0.000 0.836 8 A CB 0.000 19.003 19.000 0.006 0.000 0.831 9 L N 2.428 123.657 121.223 0.011 0.000 2.035 9 L HA 0.303 4.643 4.340 0.001 0.000 0.207 9 L C 1.810 178.695 176.870 0.025 0.000 1.173 9 L CA 2.513 57.361 54.840 0.013 0.000 0.852 9 L CB -0.512 41.552 42.059 0.008 0.000 0.946 9 L HN 0.926 nan 8.230 nan 0.000 0.483 10 T N -2.194 112.373 114.554 0.022 0.000 2.856 10 T HA -0.090 4.260 4.350 0.001 0.000 0.329 10 T C 1.044 175.793 174.700 0.081 0.000 1.094 10 T CA 0.445 62.569 62.100 0.040 0.000 1.112 10 T CB -0.118 68.758 68.868 0.012 0.000 1.009 10 T HN 0.289 nan 8.240 nan 0.000 0.550 11 F N 2.111 122.020 119.950 -0.068 0.000 2.126 11 F HA 0.014 4.541 4.527 0.002 0.000 0.299 11 F C 2.455 178.188 175.800 -0.110 0.000 1.096 11 F CA 1.266 59.217 58.000 -0.081 0.000 1.255 11 F CB -1.269 37.680 39.000 -0.084 0.000 0.997 11 F HN 0.782 nan 8.300 nan 0.000 0.479 12 A N 0.355 123.048 122.820 -0.212 0.000 1.902 12 A HA -0.198 4.122 4.320 0.001 0.000 0.217 12 A C 2.240 179.696 177.584 -0.214 0.000 1.181 12 A CA 1.728 53.574 52.037 -0.317 0.000 0.623 12 A CB -0.680 18.237 19.000 -0.138 0.000 0.818 12 A HN 0.451 nan 8.150 nan 0.000 0.443 13 K N -1.087 119.260 120.400 -0.088 0.000 2.486 13 K HA 0.013 4.334 4.320 0.001 0.000 0.194 13 K C 2.041 178.602 176.600 -0.066 0.000 1.033 13 K CA 0.622 56.885 56.287 -0.041 0.000 1.004 13 K CB 0.036 32.535 32.500 -0.001 0.000 0.798 13 K HN 0.428 nan 8.250 nan 0.000 0.495 14 R N 0.630 121.066 120.500 -0.107 0.000 2.128 14 R HA 0.111 4.451 4.340 0.001 0.000 0.211 14 R C 2.063 178.274 176.300 -0.148 0.000 1.067 14 R CA 0.280 56.335 56.100 -0.075 0.000 1.010 14 R CB 0.101 30.403 30.300 0.004 0.000 0.922 14 R HN 0.052 nan 8.270 nan 0.000 0.457 15 L N 1.152 122.162 121.223 -0.355 0.000 2.012 15 L HA -0.218 4.123 4.340 0.001 0.000 0.210 15 L C 2.646 179.360 176.870 -0.259 0.000 1.073 15 L CA 1.692 56.238 54.840 -0.490 0.000 0.748 15 L CB -0.500 40.845 42.059 -1.190 0.000 0.891 15 L HN 0.210 nan 8.230 nan 0.000 0.431 16 K N 0.350 120.623 120.400 -0.210 0.000 1.991 16 K HA -0.245 4.076 4.320 0.001 0.000 0.212 16 K C 2.164 178.765 176.600 0.001 0.000 1.049 16 K CA 1.635 57.938 56.287 0.026 0.000 0.932 16 K CB -0.231 32.304 32.500 0.057 0.000 0.717 16 K HN 0.244 nan 8.250 nan 0.000 0.441 17 A N 1.812 124.616 122.820 -0.026 0.000 1.869 17 A HA -0.252 4.069 4.320 0.001 0.000 0.218 17 A C 1.754 179.329 177.584 -0.015 0.000 1.203 17 A CA 2.415 54.440 52.037 -0.020 0.000 0.638 17 A CB -0.996 17.993 19.000 -0.018 0.000 0.831 17 A HN 0.525 nan 8.150 nan 0.000 0.450 18 D N -1.149 119.245 120.400 -0.011 0.000 2.310 18 D HA -0.058 4.582 4.640 0.001 0.000 0.212 18 D C 1.752 178.061 176.300 0.016 0.000 0.965 18 D CA 1.729 55.732 54.000 0.005 0.000 0.879 18 D CB -0.200 40.609 40.800 0.015 0.000 0.921 18 D HN 0.683 nan 8.370 nan 0.000 0.510 19 T N -4.959 109.615 114.554 0.033 0.000 3.040 19 T HA 0.105 4.455 4.350 0.001 0.000 0.266 19 T C 1.653 176.291 174.700 -0.104 0.000 1.005 19 T CA -0.127 61.984 62.100 0.019 0.000 0.906 19 T CB 0.177 69.197 68.868 0.254 0.000 1.082 19 T HN -0.209 nan 8.240 nan 0.000 0.531 20 T N 2.296 116.810 114.554 -0.067 0.000 2.720 20 T HA 0.012 4.363 4.350 0.001 0.000 0.268 20 T C 2.385 177.017 174.700 -0.113 0.000 1.037 20 T CA 1.509 63.548 62.100 -0.102 0.000 1.144 20 T CB -0.700 68.116 68.868 -0.088 0.000 0.864 20 T HN 0.627 nan 8.240 nan 0.000 0.444 21 A N 0.920 123.677 122.820 -0.106 0.000 1.859 21 A HA -0.103 4.217 4.320 0.001 0.000 0.217 21 A C 2.571 180.054 177.584 -0.169 0.000 1.198 21 A CA 1.884 53.856 52.037 -0.107 0.000 0.629 21 A CB -1.301 17.652 19.000 -0.078 0.000 0.830 21 A HN 0.351 nan 8.150 nan 0.000 0.446 22 V N 0.031 119.805 119.914 -0.234 0.000 2.490 22 V HA -0.232 3.888 4.120 0.001 0.000 0.250 22 V C 2.412 178.160 176.094 -0.577 0.000 1.061 22 V CA 2.657 64.758 62.300 -0.332 0.000 1.064 22 V CB -0.883 30.768 31.823 -0.286 0.000 0.670 22 V HN 0.814 nan 8.190 nan 0.000 0.461 23 H N 0.058 118.631 119.070 -0.830 0.000 2.321 23 H HA -0.159 4.396 4.556 -0.000 0.000 0.300 23 H C 2.061 177.135 175.328 -0.422 0.000 1.087 23 H CA 2.263 57.794 56.048 -0.861 0.000 1.319 23 H CB -0.295 29.099 29.762 -0.613 0.000 1.379 23 H HN 0.445 nan 8.280 nan 0.000 0.501 24 D N 0.063 120.383 120.400 -0.133 0.000 2.144 24 D HA -0.142 4.499 4.640 0.001 0.000 0.199 24 D C 2.510 178.695 176.300 -0.191 0.000 0.984 24 D CA 1.676 55.610 54.000 -0.110 0.000 0.834 24 D CB -0.344 40.418 40.800 -0.063 0.000 0.955 24 D HN 0.534 nan 8.370 nan 0.000 0.465 25 S N -0.243 115.337 115.700 -0.200 0.000 2.399 25 S HA -0.103 4.368 4.470 0.001 0.000 0.231 25 S C 2.174 176.664 174.600 -0.183 0.000 1.022 25 S CA 0.763 58.865 58.200 -0.163 0.000 0.983 25 S CB -0.509 62.609 63.200 -0.135 0.000 0.803 25 S HN 0.084 nan 8.310 nan 0.000 0.480 26 V N 2.682 122.435 119.914 -0.269 0.000 2.323 26 V HA -0.135 3.985 4.120 0.001 0.000 0.244 26 V C 2.777 178.723 176.094 -0.247 0.000 1.041 26 V CA 2.044 64.199 62.300 -0.241 0.000 1.025 26 V CB -0.857 30.764 31.823 -0.336 0.000 0.656 26 V HN 0.533 nan 8.190 nan 0.000 0.451 27 D N 0.607 120.798 120.400 -0.348 0.000 2.133 27 D HA -0.233 4.407 4.640 0.001 0.000 0.192 27 D C 1.908 178.099 176.300 -0.180 0.000 1.001 27 D CA 1.797 55.636 54.000 -0.268 0.000 0.844 27 D CB -0.222 40.422 40.800 -0.259 0.000 0.944 27 D HN 0.372 nan 8.370 nan 0.000 0.447 28 N N 0.200 118.803 118.700 -0.163 0.000 2.120 28 N HA -0.144 4.597 4.740 0.001 0.000 0.188 28 N C 1.910 177.347 175.510 -0.122 0.000 1.024 28 N CA 0.468 53.442 53.050 -0.127 0.000 0.852 28 N CB -0.620 37.802 38.487 -0.108 0.000 1.003 28 N HN 0.245 nan 8.380 nan 0.000 0.424 29 L N 0.994 122.142 121.223 -0.124 0.000 2.083 29 L HA -0.048 4.292 4.340 0.001 0.000 0.209 29 L C 2.057 178.825 176.870 -0.169 0.000 1.083 29 L CA 1.138 55.903 54.840 -0.125 0.000 0.752 29 L CB -0.506 41.495 42.059 -0.097 0.000 0.899 29 L HN -0.103 nan 8.230 nan 0.000 0.433 30 V N -0.695 119.134 119.914 -0.142 0.000 2.343 30 V HA -0.293 3.827 4.120 0.001 0.000 0.247 30 V C 2.550 178.512 176.094 -0.220 0.000 1.051 30 V CA 1.740 63.942 62.300 -0.163 0.000 1.036 30 V CB -0.534 31.265 31.823 -0.040 0.000 0.654 30 V HN 0.392 nan 8.190 nan 0.000 0.451 31 M N -0.509 118.999 119.600 -0.154 0.000 2.229 31 M HA -0.083 4.397 4.480 0.001 0.000 0.264 31 M C 2.386 178.611 176.300 -0.126 0.000 1.063 31 M CA 1.348 56.575 55.300 -0.122 0.000 1.114 31 M CB -1.496 31.059 32.600 -0.075 0.000 1.387 31 M HN 0.323 nan 8.290 nan 0.000 0.420 32 S N 0.946 116.564 115.700 -0.136 0.000 2.383 32 S HA -0.078 4.392 4.470 0.001 0.000 0.229 32 S C 1.753 176.274 174.600 -0.132 0.000 1.030 32 S CA 1.533 59.664 58.200 -0.115 0.000 1.002 32 S CB -0.443 62.692 63.200 -0.109 0.000 0.829 32 S HN 0.518 nan 8.310 nan 0.000 0.467 33 V N -0.491 119.281 119.914 -0.237 0.000 3.620 33 V HA 0.211 4.331 4.120 0.001 0.000 0.286 33 V C -0.064 175.946 176.094 -0.140 0.000 1.288 33 V CA -0.204 61.940 62.300 -0.260 0.000 1.178 33 V CB -1.081 30.303 31.823 -0.731 0.000 0.986 33 V HN 0.324 nan 8.190 nan 0.000 0.431 34 Q N -0.776 118.952 119.800 -0.121 0.000 2.443 34 Q HA -0.184 4.156 4.340 0.001 0.000 0.362 34 Q C -1.513 174.445 176.000 -0.070 0.000 1.423 34 Q CA 1.037 56.804 55.803 -0.060 0.000 1.037 34 Q CB -1.285 27.462 28.738 0.015 0.000 1.208 34 Q HN 0.550 nan 8.270 nan 0.000 0.334 35 P HA -0.143 nan 4.420 nan 0.000 0.215 35 P C 0.783 177.829 177.300 -0.423 0.000 1.157 35 P CA 1.399 64.199 63.100 -0.500 0.000 0.863 35 P CB 0.023 30.938 31.700 -1.308 0.000 0.787 36 F N -2.272 117.701 119.950 0.038 0.000 2.639 36 F HA 0.172 4.699 4.527 -0.000 0.000 0.300 36 F C 1.917 177.748 175.800 0.052 0.000 1.109 36 F CA -0.271 57.755 58.000 0.044 0.000 1.335 36 F CB -0.577 38.409 39.000 -0.024 0.000 1.014 36 F HN -0.242 nan 8.300 nan 0.000 0.537 37 V N -0.274 119.733 119.914 0.156 0.000 2.307 37 V HA -0.104 4.016 4.120 0.001 0.000 0.245 37 V C 1.141 177.308 176.094 0.123 0.000 1.045 37 V CA 1.896 64.270 62.300 0.123 0.000 1.024 37 V CB 0.069 31.943 31.823 0.086 0.000 0.651 37 V HN 0.448 nan 8.190 nan 0.000 0.449 38 S N -2.203 113.579 115.700 0.138 0.000 2.794 38 S HA 0.358 4.828 4.470 0.001 0.000 0.299 38 S C 0.590 175.301 174.600 0.184 0.000 1.179 38 S CA -0.097 58.184 58.200 0.135 0.000 0.838 38 S CB 1.631 64.891 63.200 0.100 0.000 1.206 38 S HN 0.199 nan 8.310 nan 0.000 0.523 39 K N 0.605 121.111 120.400 0.178 0.000 2.031 39 K HA -0.049 4.271 4.320 0.001 0.000 0.205 39 K C 1.738 178.440 176.600 0.170 0.000 1.049 39 K CA 1.497 57.918 56.287 0.223 0.000 0.939 39 K CB -0.478 32.145 32.500 0.206 0.000 0.717 39 K HN 0.720 nan 8.250 nan 0.000 0.438 40 E N 0.633 120.894 120.200 0.102 0.000 2.048 40 E HA -0.243 4.107 4.350 0.001 0.000 0.202 40 E C 1.918 178.525 176.600 0.011 0.000 1.021 40 E CA 1.732 58.155 56.400 0.037 0.000 0.825 40 E CB -0.252 29.457 29.700 0.015 0.000 0.756 40 E HN 0.318 nan 8.360 nan 0.000 0.454 41 N N 0.000 118.735 118.700 0.058 0.000 2.149 41 N HA -0.191 4.549 4.740 0.001 0.000 0.188 41 N C 1.533 177.131 175.510 0.148 0.000 1.019 41 N CA 0.953 54.055 53.050 0.087 0.000 0.857 41 N CB -0.337 38.249 38.487 0.165 0.000 0.997 41 N HN 0.240 nan 8.380 nan 0.000 0.426 42 Y N 0.703 121.037 120.300 0.057 0.000 2.373 42 Y HA 0.120 4.670 4.550 0.000 0.000 0.293 42 Y C 1.820 177.770 175.900 0.084 0.000 1.129 42 Y CA 0.778 58.932 58.100 0.089 0.000 1.226 42 Y CB -0.113 38.384 38.460 0.062 0.000 1.000 42 Y HN 0.047 nan 8.280 nan 0.000 0.549 43 I N -0.322 120.218 120.570 -0.049 0.000 2.286 43 I HA -0.265 3.906 4.170 0.001 0.000 0.245 43 I C 2.142 178.108 176.117 -0.252 0.000 1.104 43 I CA 1.252 62.456 61.300 -0.160 0.000 1.397 43 I CB -0.281 37.672 38.000 -0.077 0.000 1.072 43 I HN 0.085 nan 8.210 nan 0.000 0.417 44 K N 0.278 120.505 120.400 -0.288 0.000 2.148 44 K HA -0.189 4.132 4.320 0.001 0.000 0.204 44 K C 2.065 178.457 176.600 -0.347 0.000 1.050 44 K CA 1.343 57.320 56.287 -0.517 0.000 0.942 44 K CB -0.221 31.697 32.500 -0.971 0.000 0.724 44 K HN 0.164 nan 8.250 nan 0.000 0.446 45 F N 1.749 121.574 119.950 -0.208 0.000 2.234 45 F HA -0.104 4.424 4.527 0.002 0.000 0.299 45 F C 1.551 177.251 175.800 -0.167 0.000 1.087 45 F CA 1.139 59.121 58.000 -0.031 0.000 1.340 45 F CB -0.044 38.906 39.000 -0.084 0.000 1.031 45 F HN -0.115 nan 8.300 nan 0.000 0.500 46 L N -0.079 120.871 121.223 -0.455 0.000 2.095 46 L HA -0.148 4.192 4.340 0.001 0.000 0.204 46 L C 2.442 179.079 176.870 -0.388 0.000 1.080 46 L CA 1.099 55.641 54.840 -0.496 0.000 0.759 46 L CB -0.712 41.106 42.059 -0.402 0.000 0.914 46 L HN -0.004 nan 8.230 nan 0.000 0.439 47 K N 0.227 120.390 120.400 -0.393 0.000 2.044 47 K HA -0.251 4.070 4.320 0.001 0.000 0.210 47 K C 2.053 178.452 176.600 -0.335 0.000 1.049 47 K CA 1.607 57.611 56.287 -0.471 0.000 0.927 47 K CB -0.523 31.336 32.500 -1.068 0.000 0.713 47 K HN 0.094 nan 8.250 nan 0.000 0.443 48 L N 1.784 122.782 121.223 -0.375 0.000 1.970 48 L HA -0.242 4.098 4.340 0.001 0.000 0.212 48 L C 2.262 178.972 176.870 -0.267 0.000 1.071 48 L CA 1.854 56.501 54.840 -0.322 0.000 0.751 48 L CB -0.619 41.262 42.059 -0.297 0.000 0.889 48 L HN 0.168 nan 8.230 nan 0.000 0.432 49 Q N -0.514 119.096 119.800 -0.317 0.000 2.135 49 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 49 Q C 2.482 178.584 176.000 0.170 0.000 0.981 49 Q CA 1.752 57.516 55.803 -0.064 0.000 0.856 49 Q CB -0.638 27.914 28.738 -0.310 0.000 0.902 49 Q HN 0.729 nan 8.270 nan 0.000 0.425 50 S N 0.014 115.737 115.700 0.039 0.000 2.348 50 S HA -0.117 4.354 4.470 0.001 0.000 0.221 50 S C 2.086 176.841 174.600 0.258 0.000 1.033 50 S CA 1.375 59.702 58.200 0.212 0.000 1.010 50 S CB -0.107 63.197 63.200 0.173 0.000 0.891 50 S HN 0.193 nan 8.310 nan 0.000 0.442 51 V N 1.274 121.278 119.914 0.151 0.000 2.295 51 V HA -0.074 4.046 4.120 0.001 0.000 0.246 51 V C 2.086 178.242 176.094 0.104 0.000 1.049 51 V CA 2.084 64.420 62.300 0.059 0.000 1.024 51 V CB -0.968 30.772 31.823 -0.138 0.000 0.648 51 V HN 0.612 nan 8.190 nan 0.000 0.447 52 F N 1.162 121.100 119.950 -0.020 0.000 2.102 52 F HA -0.210 4.317 4.527 0.002 0.000 0.298 52 F C 2.383 178.182 175.800 -0.001 0.000 1.105 52 F CA 2.251 60.295 58.000 0.074 0.000 1.239 52 F CB -0.609 38.390 39.000 -0.001 0.000 0.991 52 F HN 0.271 nan 8.300 nan 0.000 0.474 53 H N -0.944 118.194 119.070 0.114 0.000 2.457 53 H HA -0.098 4.458 4.556 0.000 0.000 0.294 53 H C 2.059 177.314 175.328 -0.120 0.000 1.064 53 H CA 1.527 57.589 56.048 0.024 0.000 1.330 53 H CB -0.121 29.763 29.762 0.204 0.000 1.395 53 H HN 0.100 nan 8.280 nan 0.000 0.541 54 K N 1.242 121.529 120.400 -0.189 0.000 2.057 54 K HA -0.008 4.313 4.320 0.001 0.000 0.206 54 K C 2.138 178.560 176.600 -0.298 0.000 1.050 54 K CA 1.268 57.187 56.287 -0.613 0.000 0.935 54 K CB -0.434 31.742 32.500 -0.539 0.000 0.715 54 K HN 0.219 nan 8.250 nan 0.000 0.439 55 A N 0.171 122.866 122.820 -0.209 0.000 2.178 55 A HA -0.048 4.273 4.320 0.001 0.000 0.218 55 A C 1.785 179.223 177.584 -0.243 0.000 1.157 55 A CA 1.637 53.538 52.037 -0.226 0.000 0.689 55 A CB -0.566 18.312 19.000 -0.203 0.000 0.787 55 A HN 0.313 nan 8.150 nan 0.000 0.465 56 V N -4.430 115.351 119.914 -0.221 0.000 3.477 56 V HA 0.166 4.287 4.120 0.001 0.000 0.297 56 V C 1.294 177.357 176.094 -0.053 0.000 1.433 56 V CA 0.937 63.123 62.300 -0.191 0.000 1.052 56 V CB 0.005 31.744 31.823 -0.141 0.000 0.895 56 V HN 0.252 nan 8.190 nan 0.000 0.438 57 D N 2.327 122.727 120.400 0.000 0.000 2.123 57 D HA -0.276 4.364 4.640 0.001 0.000 0.196 57 D C 2.151 178.466 176.300 0.025 0.000 0.992 57 D CA 2.114 56.150 54.000 0.059 0.000 0.833 57 D CB -0.177 40.613 40.800 -0.016 0.000 0.954 57 D HN 0.808 nan 8.370 nan 0.000 0.455 58 H N -0.118 118.843 119.070 -0.182 0.000 2.521 58 H HA -0.026 4.531 4.556 0.001 0.000 0.286 58 H C 2.049 177.245 175.328 -0.219 0.000 1.034 58 H CA 0.770 56.679 56.048 -0.231 0.000 1.278 58 H CB -0.566 28.875 29.762 -0.535 0.000 1.386 58 H HN 0.308 nan 8.280 nan 0.000 0.567 59 I N -0.417 119.691 120.570 -0.770 0.000 2.703 59 I HA -0.148 4.023 4.170 0.001 0.000 0.259 59 I C 1.811 177.775 176.117 -0.255 0.000 1.151 59 I CA 0.460 61.405 61.300 -0.591 0.000 1.470 59 I CB -0.327 37.293 38.000 -0.635 0.000 1.112 59 I HN 0.024 nan 8.210 nan 0.000 0.437 60 Y N 1.425 121.630 120.300 -0.158 0.000 2.373 60 Y HA -0.091 4.459 4.550 0.000 0.000 0.293 60 Y C 2.074 177.933 175.900 -0.070 0.000 1.129 60 Y CA 1.221 59.292 58.100 -0.048 0.000 1.226 60 Y CB 0.024 38.487 38.460 0.005 0.000 1.000 60 Y HN 0.008 nan 8.280 nan 0.000 0.549 61 K N -0.109 120.324 120.400 0.055 0.000 2.374 61 K HA -0.023 4.298 4.320 0.001 0.000 0.196 61 K C 0.058 176.638 176.600 -0.033 0.000 1.023 61 K CA -0.051 56.235 56.287 -0.002 0.000 1.103 61 K CB 0.198 32.703 32.500 0.009 0.000 0.848 61 K HN 0.101 nan 8.250 nan 0.000 0.528 62 D N 0.905 121.265 120.400 -0.066 0.000 2.450 62 D HA -0.037 4.604 4.640 0.001 0.000 0.247 62 D C 0.927 177.199 176.300 -0.048 0.000 1.162 62 D CA 0.008 53.968 54.000 -0.067 0.000 0.879 62 D CB 1.255 41.987 40.800 -0.113 0.000 1.163 62 D HN 0.182 nan 8.370 nan 0.000 0.472 63 A N 4.717 127.518 122.820 -0.032 0.000 1.892 63 A HA -0.244 4.077 4.320 0.001 0.000 0.218 63 A C 2.004 179.569 177.584 -0.031 0.000 1.188 63 A CA 1.914 53.934 52.037 -0.027 0.000 0.631 63 A CB -0.455 18.535 19.000 -0.016 0.000 0.822 63 A HN 0.838 nan 8.150 nan 0.000 0.447 64 E N -0.204 119.976 120.200 -0.033 0.000 2.031 64 E HA -0.158 4.192 4.350 0.001 0.000 0.193 64 E C 1.943 178.516 176.600 -0.045 0.000 0.994 64 E CA 1.218 57.597 56.400 -0.035 0.000 0.800 64 E CB -0.250 29.429 29.700 -0.034 0.000 0.752 64 E HN 0.613 nan 8.360 nan 0.000 0.447 65 L N 1.071 122.261 121.223 -0.054 0.000 2.187 65 L HA -0.173 4.167 4.340 0.001 0.000 0.213 65 L C 2.203 179.035 176.870 -0.063 0.000 1.100 65 L CA 0.698 55.500 54.840 -0.063 0.000 0.765 65 L CB -0.489 41.525 42.059 -0.075 0.000 0.904 65 L HN 0.236 nan 8.230 nan 0.000 0.437 66 N N -0.219 118.450 118.700 -0.052 0.000 2.457 66 N HA -0.094 4.646 4.740 0.001 0.000 0.180 66 N C 1.624 177.104 175.510 -0.051 0.000 1.050 66 N CA 0.630 53.651 53.050 -0.049 0.000 0.906 66 N CB 0.231 38.691 38.487 -0.046 0.000 0.968 66 N HN 0.322 nan 8.380 nan 0.000 0.445 67 K N 0.797 121.170 120.400 -0.045 0.000 2.137 67 K HA 0.125 4.445 4.320 0.001 0.000 0.202 67 K C 1.775 178.347 176.600 -0.047 0.000 1.052 67 K CA 0.339 56.604 56.287 -0.037 0.000 0.961 67 K CB -0.051 32.432 32.500 -0.028 0.000 0.741 67 K HN 0.051 nan 8.250 nan 0.000 0.452 68 A N 0.870 123.656 122.820 -0.058 0.000 2.021 68 A HA 0.112 4.432 4.320 0.001 0.000 0.216 68 A C 1.097 178.614 177.584 -0.112 0.000 1.163 68 A CA 0.532 52.533 52.037 -0.060 0.000 0.676 68 A CB 0.068 19.034 19.000 -0.057 0.000 0.818 68 A HN 0.166 nan 8.150 nan 0.000 0.453 69 I N 1.688 122.158 120.570 -0.167 0.000 2.537 69 I HA 0.228 4.398 4.170 0.001 0.000 0.276 69 I C -2.656 173.312 176.117 -0.249 0.000 1.063 69 I CA -2.290 58.808 61.300 -0.336 0.000 1.144 69 I CB 1.858 39.694 38.000 -0.272 0.000 1.252 69 I HN 0.011 nan 8.210 nan 0.000 0.480 70 P HA -0.077 nan 4.420 nan 0.000 0.258 70 P C -0.012 177.279 177.300 -0.015 0.000 1.172 70 P CA 0.779 63.814 63.100 -0.108 0.000 0.762 70 P CB 0.525 32.175 31.700 -0.083 0.000 0.764 71 E N 0.221 120.455 120.200 0.056 0.000 3.496 71 E HA -0.219 4.131 4.350 0.001 0.000 0.300 71 E C 0.977 177.667 176.600 0.150 0.000 0.877 71 E CA 0.437 56.933 56.400 0.161 0.000 1.050 71 E CB -2.015 27.840 29.700 0.258 0.000 1.532 71 E HN 0.383 nan 8.360 nan 0.000 0.447 72 L N 1.717 122.998 121.223 0.097 0.000 2.051 72 L HA -0.229 4.111 4.340 0.001 0.000 0.214 72 L C 2.562 179.569 176.870 0.229 0.000 1.076 72 L CA 2.967 57.929 54.840 0.203 0.000 0.758 72 L CB -0.481 41.653 42.059 0.125 0.000 0.890 72 L HN 0.422 nan 8.230 nan 0.000 0.433 73 E N -1.924 118.288 120.200 0.019 0.000 2.219 73 E HA -0.305 4.046 4.350 0.001 0.000 0.198 73 E C 1.668 178.160 176.600 -0.181 0.000 0.998 73 E CA 1.929 58.261 56.400 -0.113 0.000 0.818 73 E CB -0.808 28.697 29.700 -0.325 0.000 0.741 73 E HN 0.712 nan 8.360 nan 0.000 0.477 74 Y N -0.030 120.332 120.300 0.103 0.000 2.490 74 Y HA 0.227 4.778 4.550 0.000 0.000 0.281 74 Y C 1.876 177.802 175.900 0.044 0.000 1.174 74 Y CA -0.070 58.066 58.100 0.059 0.000 1.295 74 Y CB 0.230 38.727 38.460 0.061 0.000 1.062 74 Y HN 0.036 nan 8.280 nan 0.000 0.522 75 M N -0.418 119.284 119.600 0.169 0.000 2.509 75 M HA 0.163 4.643 4.480 0.001 0.000 0.250 75 M C 1.199 177.283 176.300 -0.361 0.000 1.132 75 M CA -0.137 55.222 55.300 0.098 0.000 1.080 75 M CB 0.168 33.007 32.600 0.397 0.000 1.408 75 M HN 0.132 nan 8.290 nan 0.000 0.484 76 A N 1.157 123.651 122.820 -0.543 0.000 2.520 76 A HA 0.076 4.397 4.320 0.001 0.000 0.235 76 A C 0.880 178.272 177.584 -0.319 0.000 1.065 76 A CA 0.421 52.029 52.037 -0.715 0.000 0.764 76 A CB 0.170 18.999 19.000 -0.284 0.000 1.002 76 A HN 0.522 nan 8.150 nan 0.000 0.502 77 R N 0.612 120.953 120.500 -0.265 0.000 2.509 77 R HA 0.069 4.409 4.340 0.001 0.000 0.297 77 R C 0.836 177.049 176.300 -0.145 0.000 0.951 77 R CA 0.031 56.014 56.100 -0.195 0.000 1.103 77 R CB 0.127 30.265 30.300 -0.271 0.000 1.283 77 R HN 0.902 nan 8.270 nan 0.000 0.534 78 Y N 2.093 122.320 120.300 -0.121 0.000 2.181 78 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 78 Y C 1.321 177.194 175.900 -0.045 0.000 1.146 78 Y CA 1.690 59.771 58.100 -0.031 0.000 1.164 78 Y CB -0.037 38.450 38.460 0.044 0.000 0.982 78 Y HN -0.049 nan 8.280 nan 0.000 0.515 79 D N 0.235 120.547 120.400 -0.147 0.000 2.106 79 D HA -0.234 4.406 4.640 0.001 0.000 0.191 79 D C 2.324 178.502 176.300 -0.204 0.000 0.997 79 D CA 2.027 55.907 54.000 -0.200 0.000 0.834 79 D CB -0.619 40.153 40.800 -0.047 0.000 0.956 79 D HN 0.471 nan 8.370 nan 0.000 0.448 80 A N 0.045 122.787 122.820 -0.130 0.000 1.933 80 A HA -0.127 4.193 4.320 0.001 0.000 0.218 80 A C 2.441 179.966 177.584 -0.099 0.000 1.175 80 A CA 1.191 53.182 52.037 -0.076 0.000 0.628 80 A CB -0.638 18.350 19.000 -0.020 0.000 0.814 80 A HN 0.168 nan 8.150 nan 0.000 0.444 81 V N 0.694 120.482 119.914 -0.211 0.000 2.427 81 V HA -0.228 3.892 4.120 0.001 0.000 0.248 81 V C 2.975 178.915 176.094 -0.257 0.000 1.051 81 V CA 2.366 64.480 62.300 -0.311 0.000 1.048 81 V CB -1.374 30.221 31.823 -0.379 0.000 0.666 81 V HN 0.849 nan 8.190 nan 0.000 0.456 82 T N -1.718 112.626 114.554 -0.350 0.000 2.867 82 T HA -0.276 4.075 4.350 0.001 0.000 0.268 82 T C 1.787 176.399 174.700 -0.147 0.000 1.057 82 T CA 1.638 63.565 62.100 -0.288 0.000 1.136 82 T CB -0.271 68.342 68.868 -0.423 0.000 0.874 82 T HN 0.404 nan 8.240 nan 0.000 0.466 83 Q N 1.525 121.254 119.800 -0.119 0.000 2.079 83 Q HA -0.096 4.244 4.340 0.001 0.000 0.200 83 Q C 1.941 177.937 176.000 -0.007 0.000 0.974 83 Q CA 1.742 57.520 55.803 -0.042 0.000 0.840 83 Q CB -0.562 28.164 28.738 -0.021 0.000 0.898 83 Q HN 0.513 nan 8.270 nan 0.000 0.430 84 D N -0.193 120.203 120.400 -0.007 0.000 2.117 84 D HA -0.145 4.496 4.640 0.001 0.000 0.197 84 D C 1.893 178.180 176.300 -0.021 0.000 0.987 84 D CA 1.001 55.014 54.000 0.020 0.000 0.829 84 D CB -0.069 40.790 40.800 0.099 0.000 0.961 84 D HN 0.306 nan 8.370 nan 0.000 0.460 85 L N 0.847 122.038 121.223 -0.054 0.000 2.042 85 L HA -0.202 4.139 4.340 0.001 0.000 0.210 85 L C 2.584 179.453 176.870 -0.002 0.000 1.076 85 L CA 1.194 56.007 54.840 -0.046 0.000 0.749 85 L CB -0.329 41.702 42.059 -0.048 0.000 0.893 85 L HN 0.018 nan 8.230 nan 0.000 0.432 86 K N 0.430 120.832 120.400 0.004 0.000 2.001 86 K HA -0.272 4.048 4.320 0.001 0.000 0.214 86 K C 1.615 178.256 176.600 0.068 0.000 1.050 86 K CA 2.347 58.654 56.287 0.032 0.000 0.934 86 K CB -0.174 32.342 32.500 0.027 0.000 0.718 86 K HN 0.185 nan 8.250 nan 0.000 0.443 87 D N 0.689 121.136 120.400 0.078 0.000 2.242 87 D HA -0.213 4.428 4.640 0.001 0.000 0.190 87 D C 0.898 177.316 176.300 0.197 0.000 1.012 87 D CA 1.514 55.601 54.000 0.145 0.000 0.875 87 D CB -0.115 40.665 40.800 -0.034 0.000 0.922 87 D HN 0.319 nan 8.370 nan 0.000 0.448 88 L N -0.555 120.733 121.223 0.109 0.000 3.035 88 L HA 0.373 4.713 4.340 0.001 0.000 0.232 88 L C 0.953 177.887 176.870 0.106 0.000 1.341 88 L CA -0.354 54.571 54.840 0.142 0.000 1.177 88 L CB -0.348 41.780 42.059 0.115 0.000 1.555 88 L HN 0.041 nan 8.230 nan 0.000 0.473 89 G N 0.550 109.411 108.800 0.103 0.000 2.412 89 G HA2 -0.232 3.728 3.960 0.001 0.000 0.297 89 G HA3 -0.232 3.728 3.960 0.001 0.000 0.297 89 G C 0.036 174.969 174.900 0.056 0.000 0.965 89 G CA 0.283 45.428 45.100 0.075 0.000 1.134 89 G HN 0.495 nan 8.290 nan 0.000 0.511 90 E N -0.418 119.809 120.200 0.046 0.000 2.266 90 E HA 0.453 4.804 4.350 0.001 0.000 0.268 90 E C -0.045 176.576 176.600 0.035 0.000 0.879 90 E CA -0.817 55.604 56.400 0.036 0.000 0.762 90 E CB 1.669 31.381 29.700 0.019 0.000 1.199 90 E HN 0.416 nan 8.360 nan 0.000 0.422 91 E N 1.764 121.991 120.200 0.044 0.000 2.313 91 E HA 0.275 4.625 4.350 0.001 0.000 0.272 91 E C -2.350 174.287 176.600 0.060 0.000 1.038 91 E CA -1.799 54.627 56.400 0.044 0.000 0.863 91 E CB 0.556 30.282 29.700 0.043 0.000 1.060 91 E HN -0.013 nan 8.360 nan 0.000 0.402 92 P HA -0.106 nan 4.420 nan 0.000 0.258 92 P C -1.015 176.365 177.300 0.133 0.000 1.214 92 P CA 0.211 63.357 63.100 0.076 0.000 0.872 92 P CB -0.266 31.469 31.700 0.059 0.000 0.890 93 Y N 4.275 124.592 120.300 0.029 0.000 3.073 93 Y HA -0.143 4.407 4.550 0.001 0.000 0.344 93 Y C 0.719 176.671 175.900 0.086 0.000 1.277 93 Y CA 0.489 58.614 58.100 0.042 0.000 1.534 93 Y CB 0.400 38.874 38.460 0.023 0.000 1.273 93 Y HN 0.229 nan 8.280 nan 0.000 0.633 94 K N 6.897 126.904 120.400 -0.654 0.000 2.463 94 K HA 0.311 4.631 4.320 0.001 0.000 0.255 94 K C -1.586 174.573 176.600 -0.735 0.000 0.942 94 K CA -0.718 55.282 56.287 -0.479 0.000 0.814 94 K CB 0.615 32.980 32.500 -0.226 0.000 1.122 94 K HN 0.511 nan 8.250 nan 0.000 0.425 95 F N 3.450 123.077 119.950 -0.539 0.000 2.418 95 F HA 0.110 4.637 4.527 0.001 0.000 0.341 95 F C 0.783 176.477 175.800 -0.177 0.000 1.120 95 F CA -0.004 57.809 58.000 -0.312 0.000 1.232 95 F CB 1.127 40.096 39.000 -0.051 0.000 1.175 95 F HN 0.739 nan 8.300 nan 0.000 0.569 96 D N 2.363 122.403 120.400 -0.600 0.000 2.077 96 D HA -0.141 4.499 4.640 0.001 0.000 0.197 96 D C 0.679 176.812 176.300 -0.279 0.000 0.983 96 D CA 1.640 55.395 54.000 -0.408 0.000 0.841 96 D CB -0.110 40.435 40.800 -0.425 0.000 0.992 96 D HN 0.306 nan 8.370 nan 0.000 0.450 97 K N 0.985 121.174 120.400 -0.350 0.000 2.332 97 K HA 0.184 4.504 4.320 0.001 0.000 0.246 97 K C 0.196 176.848 176.600 0.086 0.000 1.066 97 K CA -0.240 55.998 56.287 -0.081 0.000 0.898 97 K CB 0.006 32.498 32.500 -0.012 0.000 1.192 97 K HN 0.087 nan 8.250 nan 0.000 0.509 98 E N 0.555 120.816 120.200 0.102 0.000 2.227 98 E HA 0.198 4.549 4.350 0.001 0.000 0.282 98 E C -0.426 176.267 176.600 0.155 0.000 1.015 98 E CA -0.424 56.032 56.400 0.093 0.000 0.823 98 E CB 0.668 30.376 29.700 0.013 0.000 1.081 98 E HN 0.276 nan 8.360 nan 0.000 0.396 99 L N 5.134 126.434 121.223 0.129 0.000 2.467 99 L HA 0.240 4.580 4.340 0.001 0.000 0.270 99 L C -1.831 174.990 176.870 -0.083 0.000 1.205 99 L CA -1.822 53.058 54.840 0.067 0.000 0.828 99 L CB -0.158 41.905 42.059 0.007 0.000 1.101 99 L HN 0.481 nan 8.230 nan 0.000 0.479 100 P HA 0.018 nan 4.420 nan 0.000 0.269 100 P C -1.208 175.872 177.300 -0.368 0.000 1.209 100 P CA 0.192 63.069 63.100 -0.371 0.000 0.776 100 P CB 0.237 31.520 31.700 -0.696 0.000 0.876 101 Y N 0.567 120.576 120.300 -0.485 0.000 2.497 101 Y HA 0.263 4.813 4.550 0.001 0.000 0.333 101 Y C 0.231 175.914 175.900 -0.363 0.000 1.046 101 Y CA -0.801 56.943 58.100 -0.593 0.000 1.160 101 Y CB 0.288 38.416 38.460 -0.553 0.000 1.123 101 Y HN 0.258 nan 8.280 nan 0.000 0.638 102 E N 2.251 122.197 120.200 -0.423 0.000 2.422 102 E HA 0.645 4.996 4.350 0.001 0.000 0.260 102 E C -0.717 175.780 176.600 -0.172 0.000 1.108 102 E CA 0.538 56.720 56.400 -0.364 0.000 0.943 102 E CB 0.900 30.134 29.700 -0.775 0.000 0.961 102 E HN 0.583 nan 8.360 nan 0.000 0.443 103 A N 1.267 124.014 122.820 -0.121 0.000 2.588 103 A HA 0.791 5.112 4.320 0.001 0.000 0.290 103 A C 0.321 177.878 177.584 -0.044 0.000 1.136 103 A CA -0.148 51.842 52.037 -0.078 0.000 0.681 103 A CB 0.654 19.642 19.000 -0.020 0.000 1.282 103 A HN 1.195 nan 8.150 nan 0.000 0.421 104 G N 0.432 109.212 108.800 -0.034 0.000 2.539 104 G HA2 -0.253 3.707 3.960 0.001 0.000 0.256 104 G HA3 -0.253 3.707 3.960 0.001 0.000 0.256 104 G C 0.594 175.496 174.900 0.004 0.000 1.233 104 G CA 0.552 45.644 45.100 -0.013 0.000 0.936 104 G HN 1.084 nan 8.290 nan 0.000 0.571 105 N N 0.564 119.276 118.700 0.020 0.000 2.043 105 N HA -0.094 4.646 4.740 0.001 0.000 0.193 105 N C 2.199 177.770 175.510 0.102 0.000 1.037 105 N CA 1.790 54.867 53.050 0.045 0.000 0.851 105 N CB -0.389 38.119 38.487 0.034 0.000 1.027 105 N HN 0.663 nan 8.380 nan 0.000 0.422 106 K N 0.970 121.438 120.400 0.113 0.000 2.074 106 K HA -0.083 4.238 4.320 0.001 0.000 0.209 106 K C 2.050 178.810 176.600 0.267 0.000 1.048 106 K CA 1.348 57.753 56.287 0.196 0.000 0.926 106 K CB -0.200 32.413 32.500 0.188 0.000 0.713 106 K HN 0.173 nan 8.250 nan 0.000 0.444 107 A N 1.260 124.144 122.820 0.107 0.000 2.024 107 A HA -0.147 4.173 4.320 0.001 0.000 0.220 107 A C 2.003 179.657 177.584 0.118 0.000 1.164 107 A CA 1.219 53.269 52.037 0.022 0.000 0.643 107 A CB -0.556 18.355 19.000 -0.147 0.000 0.806 107 A HN 0.221 nan 8.150 nan 0.000 0.451 108 I N -0.521 120.132 120.570 0.138 0.000 2.394 108 I HA -0.175 3.996 4.170 0.001 0.000 0.251 108 I C 2.583 178.855 176.117 0.259 0.000 1.136 108 I CA 0.969 62.375 61.300 0.176 0.000 1.425 108 I CB -0.479 37.642 38.000 0.203 0.000 1.079 108 I HN 0.408 nan 8.210 nan 0.000 0.425 109 G N 0.058 109.031 108.800 0.288 0.000 2.422 109 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 109 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 109 G C 1.197 176.238 174.900 0.234 0.000 1.140 109 G CA 0.170 45.431 45.100 0.268 0.000 0.775 109 G HN 0.316 nan 8.290 nan 0.000 0.545 110 W N 0.112 121.440 121.300 0.046 0.000 2.388 110 W HA 0.159 4.820 4.660 0.002 0.000 0.294 110 W C 2.338 178.832 176.519 -0.040 0.000 1.212 110 W CA 0.416 57.754 57.345 -0.013 0.000 1.271 110 W CB -0.743 28.654 29.460 -0.105 0.000 1.126 110 W HN 0.185 nan 8.180 nan 0.000 0.535 111 L N -0.295 121.030 121.223 0.171 0.000 2.017 111 L HA -0.233 4.108 4.340 0.001 0.000 0.208 111 L C 2.478 179.428 176.870 0.132 0.000 1.073 111 L CA 2.002 56.848 54.840 0.010 0.000 0.745 111 L CB -1.571 40.481 42.059 -0.013 0.000 0.894 111 L HN 0.182 nan 8.230 nan 0.000 0.432 112 Y N -0.480 119.911 120.300 0.151 0.000 2.097 112 Y HA -0.344 4.206 4.550 -0.000 0.000 0.282 112 Y C 2.788 178.772 175.900 0.141 0.000 1.152 112 Y CA 1.816 60.045 58.100 0.215 0.000 1.136 112 Y CB -1.252 37.286 38.460 0.129 0.000 0.975 112 Y HN 0.424 nan 8.280 nan 0.000 0.498 113 C N 1.009 120.138 119.300 -0.285 0.000 2.398 113 C HA -0.193 4.267 4.460 0.001 0.000 0.276 113 C C 2.961 177.791 174.990 -0.267 0.000 1.222 113 C CA 1.970 60.663 59.018 -0.542 0.000 1.746 113 C CB -1.883 25.501 27.740 -0.594 0.000 2.039 113 C HN 0.761 nan 8.230 nan 0.000 0.470 114 A N -0.290 122.559 122.820 0.049 0.000 1.855 114 A HA -0.132 4.188 4.320 0.001 0.000 0.215 114 A C 2.073 179.779 177.584 0.203 0.000 1.191 114 A CA 2.010 54.217 52.037 0.284 0.000 0.613 114 A CB -0.893 18.315 19.000 0.348 0.000 0.829 114 A HN 0.638 nan 8.150 nan 0.000 0.442 115 E N 0.139 120.387 120.200 0.079 0.000 2.150 115 E HA -0.042 4.308 4.350 0.001 0.000 0.193 115 E C 1.946 178.529 176.600 -0.028 0.000 0.985 115 E CA 1.306 57.689 56.400 -0.028 0.000 0.814 115 E CB -0.752 28.508 29.700 -0.734 0.000 0.752 115 E HN 0.435 nan 8.360 nan 0.000 0.466 116 G N -0.134 108.556 108.800 -0.184 0.000 2.408 116 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 116 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 116 G C 1.688 176.346 174.900 -0.403 0.000 1.150 116 G CA 1.219 45.929 45.100 -0.651 0.000 0.776 116 G HN 0.428 nan 8.290 nan 0.000 0.542 117 S N 0.910 116.506 115.700 -0.174 0.000 2.469 117 S HA -0.152 4.318 4.470 0.001 0.000 0.238 117 S C 1.970 176.581 174.600 0.018 0.000 0.998 117 S CA 1.505 59.679 58.200 -0.043 0.000 0.957 117 S CB -0.334 62.884 63.200 0.029 0.000 0.764 117 S HN 0.383 nan 8.310 nan 0.000 0.514 118 N N 1.306 120.014 118.700 0.013 0.000 2.376 118 N HA 0.123 4.863 4.740 0.001 0.000 0.177 118 N C 1.518 177.022 175.510 -0.009 0.000 1.024 118 N CA 0.805 53.889 53.050 0.056 0.000 0.893 118 N CB -0.490 38.076 38.487 0.131 0.000 0.980 118 N HN 0.512 nan 8.380 nan 0.000 0.439 119 L N -0.310 120.812 121.223 -0.168 0.000 1.961 119 L HA 0.000 4.341 4.340 0.001 0.000 0.210 119 L C 1.824 178.602 176.870 -0.154 0.000 1.072 119 L CA 1.819 56.495 54.840 -0.272 0.000 0.749 119 L CB -0.923 40.650 42.059 -0.809 0.000 0.889 119 L HN 0.306 nan 8.230 nan 0.000 0.432 120 G N -1.574 107.130 108.800 -0.160 0.000 2.848 120 G HA2 -0.043 3.918 3.960 0.001 0.000 0.208 120 G HA3 -0.043 3.918 3.960 0.001 0.000 0.208 120 G C 1.425 176.369 174.900 0.072 0.000 1.152 120 G CA 0.473 45.549 45.100 -0.041 0.000 0.789 120 G HN 0.579 nan 8.290 nan 0.000 0.531 121 A N 0.812 123.677 122.820 0.075 0.000 2.234 121 A HA 0.250 4.570 4.320 0.001 0.000 0.216 121 A C 2.649 180.345 177.584 0.186 0.000 1.167 121 A CA 1.754 53.880 52.037 0.148 0.000 0.698 121 A CB -0.402 18.665 19.000 0.112 0.000 0.779 121 A HN 0.651 nan 8.150 nan 0.000 0.475 122 A N -0.405 122.509 122.820 0.157 0.000 1.884 122 A HA -0.187 4.133 4.320 0.001 0.000 0.219 122 A C 1.959 179.691 177.584 0.246 0.000 1.197 122 A CA 1.812 53.964 52.037 0.191 0.000 0.637 122 A CB -0.830 18.259 19.000 0.148 0.000 0.827 122 A HN 0.706 nan 8.150 nan 0.000 0.450 123 F N 0.438 120.458 119.950 0.117 0.000 2.065 123 F HA -0.207 4.320 4.527 -0.001 0.000 0.298 123 F C 2.069 177.971 175.800 0.170 0.000 1.112 123 F CA 2.062 60.145 58.000 0.140 0.000 1.212 123 F CB -0.335 38.714 39.000 0.082 0.000 0.975 123 F HN 0.166 nan 8.300 nan 0.000 0.476 124 L N -1.353 120.048 121.223 0.297 0.000 2.012 124 L HA -0.249 4.091 4.340 0.001 0.000 0.210 124 L C 2.426 179.275 176.870 -0.036 0.000 1.073 124 L CA 1.464 56.412 54.840 0.180 0.000 0.748 124 L CB -0.998 41.304 42.059 0.405 0.000 0.891 124 L HN 0.161 nan 8.230 nan 0.000 0.431 125 F N 1.218 121.134 119.950 -0.057 0.000 2.120 125 F HA -0.282 4.245 4.527 -0.001 0.000 0.300 125 F C 2.634 178.311 175.800 -0.205 0.000 1.095 125 F CA 1.873 59.809 58.000 -0.106 0.000 1.249 125 F CB -0.318 38.657 39.000 -0.042 0.000 0.995 125 F HN -0.039 nan 8.300 nan 0.000 0.480 126 K N -1.001 119.284 120.400 -0.191 0.000 2.097 126 K HA -0.232 4.089 4.320 0.001 0.000 0.206 126 K C 1.770 178.020 176.600 -0.584 0.000 1.049 126 K CA 2.058 58.114 56.287 -0.386 0.000 0.933 126 K CB -0.365 31.934 32.500 -0.335 0.000 0.717 126 K HN 0.367 nan 8.250 nan 0.000 0.442 127 H N -0.842 117.801 119.070 -0.711 0.000 2.535 127 H HA 0.166 4.721 4.556 -0.001 0.000 0.273 127 H C 1.614 176.355 175.328 -0.978 0.000 0.983 127 H CA 0.887 56.444 56.048 -0.818 0.000 1.238 127 H CB 0.301 29.525 29.762 -0.897 0.000 1.412 127 H HN 0.348 nan 8.280 nan 0.000 0.562 128 A N 0.419 122.680 122.820 -0.933 0.000 1.970 128 A HA -0.110 4.211 4.320 0.001 0.000 0.216 128 A C 2.014 179.361 177.584 -0.395 0.000 1.170 128 A CA 0.814 52.443 52.037 -0.680 0.000 0.645 128 A CB -0.112 18.644 19.000 -0.406 0.000 0.816 128 A HN 0.372 nan 8.150 nan 0.000 0.447 129 Q N -0.125 119.380 119.800 -0.493 0.000 2.224 129 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 129 Q C 1.811 177.620 176.000 -0.318 0.000 0.970 129 Q CA 1.249 56.798 55.803 -0.423 0.000 0.865 129 Q CB -0.109 28.299 28.738 -0.550 0.000 0.922 129 Q HN 0.627 nan 8.270 nan 0.000 0.445 130 K N 0.626 120.833 120.400 -0.321 0.000 2.026 130 K HA -0.114 4.206 4.320 0.001 0.000 0.208 130 K C 1.719 178.201 176.600 -0.196 0.000 1.048 130 K CA 0.871 57.012 56.287 -0.243 0.000 0.929 130 K CB -0.178 32.183 32.500 -0.233 0.000 0.713 130 K HN 0.195 nan 8.250 nan 0.000 0.439 131 L N 1.537 122.659 121.223 -0.168 0.000 2.784 131 L HA -0.126 4.214 4.340 0.001 0.000 0.247 131 L C -0.683 175.951 176.870 -0.394 0.000 1.162 131 L CA 0.553 55.317 54.840 -0.126 0.000 0.881 131 L CB -0.446 41.666 42.059 0.088 0.000 1.032 131 L HN 0.329 nan 8.230 nan 0.000 0.446 132 D N -2.025 118.153 120.400 -0.370 0.000 2.947 132 D HA -0.226 4.414 4.640 0.001 0.000 0.224 132 D C -0.789 175.172 176.300 -0.565 0.000 1.132 132 D CA 0.893 54.632 54.000 -0.435 0.000 0.801 132 D CB -1.683 38.858 40.800 -0.432 0.000 1.097 132 D HN 0.291 nan 8.370 nan 0.000 0.431 133 Y N 0.129 120.346 120.300 -0.139 0.000 2.485 133 Y HA 0.594 5.144 4.550 -0.000 0.000 0.345 133 Y C 1.081 176.908 175.900 -0.122 0.000 0.998 133 Y CA -0.908 57.135 58.100 -0.096 0.000 1.059 133 Y CB 1.817 40.169 38.460 -0.179 0.000 1.234 133 Y HN 0.049 nan 8.280 nan 0.000 0.461 134 N N -1.533 117.273 118.700 0.177 0.000 3.449 134 N HA 0.294 5.034 4.740 0.001 0.000 0.312 134 N C 0.784 176.481 175.510 0.310 0.000 1.557 134 N CA -0.425 52.727 53.050 0.170 0.000 0.864 134 N CB -0.006 38.514 38.487 0.054 0.000 1.799 134 N HN 0.565 nan 8.380 nan 0.000 0.554 135 G N -0.670 108.343 108.800 0.356 0.000 2.503 135 G HA2 -0.286 3.674 3.960 0.001 0.000 0.221 135 G HA3 -0.286 3.674 3.960 0.001 0.000 0.221 135 G C 0.671 175.667 174.900 0.159 0.000 1.131 135 G CA 1.107 46.342 45.100 0.225 0.000 0.756 135 G HN 0.603 nan 8.290 nan 0.000 0.572 136 E N -0.797 119.502 120.200 0.165 0.000 2.364 136 E HA 0.079 4.430 4.350 0.001 0.000 0.196 136 E C -0.046 176.695 176.600 0.236 0.000 0.990 136 E CA 0.170 56.662 56.400 0.153 0.000 0.886 136 E CB 0.410 30.179 29.700 0.115 0.000 0.866 136 E HN 0.574 nan 8.360 nan 0.000 0.493 137 H N -1.289 117.869 119.070 0.147 0.000 3.018 137 H HA 0.404 4.960 4.556 0.000 0.000 0.334 137 H C 0.689 176.218 175.328 0.335 0.000 0.983 137 H CA 0.493 56.657 56.048 0.193 0.000 1.363 137 H CB 1.050 30.897 29.762 0.142 0.000 1.668 137 H HN 0.140 nan 8.280 nan 0.000 0.513 138 G N 3.365 112.131 108.800 -0.056 0.000 2.396 138 G HA2 -0.303 3.657 3.960 0.001 0.000 0.242 138 G HA3 -0.303 3.657 3.960 0.001 0.000 0.242 138 G C 0.752 175.809 174.900 0.261 0.000 1.069 138 G CA 0.184 45.327 45.100 0.071 0.000 0.633 138 G HN 1.310 nan 8.290 nan 0.000 0.517 139 A N -0.053 122.947 122.820 0.300 0.000 2.749 139 A HA 0.668 4.989 4.320 0.001 0.000 0.299 139 A C 1.518 179.265 177.584 0.272 0.000 1.105 139 A CA 0.861 53.100 52.037 0.337 0.000 0.987 139 A CB 0.016 19.242 19.000 0.377 0.000 1.180 139 A HN 0.410 nan 8.150 nan 0.000 0.528 140 R N 0.275 120.905 120.500 0.216 0.000 2.091 140 R HA -0.155 4.186 4.340 0.001 0.000 0.238 140 R C 1.942 178.278 176.300 0.061 0.000 1.136 140 R CA 1.771 57.947 56.100 0.128 0.000 0.959 140 R CB -0.491 29.874 30.300 0.109 0.000 0.856 140 R HN 0.871 nan 8.270 nan 0.000 0.437 141 H N 0.369 119.459 119.070 0.033 0.000 2.546 141 H HA 0.021 4.577 4.556 0.001 0.000 0.277 141 H C 1.465 176.800 175.328 0.011 0.000 1.004 141 H CA 0.846 56.878 56.048 -0.026 0.000 1.231 141 H CB -0.003 29.713 29.762 -0.077 0.000 1.382 141 H HN 0.238 nan 8.280 nan 0.000 0.580 142 L N 0.602 121.611 121.223 -0.357 0.000 2.590 142 L HA 0.362 4.702 4.340 0.001 0.000 0.227 142 L C 1.392 177.953 176.870 -0.515 0.000 1.099 142 L CA 0.027 54.735 54.840 -0.219 0.000 0.872 142 L CB 0.097 42.190 42.059 0.056 0.000 1.088 142 L HN 0.158 nan 8.230 nan 0.000 0.479 143 A N 1.927 124.334 122.820 -0.688 0.000 2.520 143 A HA 0.278 4.599 4.320 0.001 0.000 0.235 143 A C -2.083 175.110 177.584 -0.651 0.000 1.065 143 A CA -0.679 50.657 52.037 -1.170 0.000 0.764 143 A CB -0.575 18.127 19.000 -0.497 0.000 1.002 143 A HN -0.024 nan 8.150 nan 0.000 0.502 144 P HA 0.058 nan 4.420 nan 0.000 0.274 144 P C -0.404 176.829 177.300 -0.111 0.000 1.231 144 P CA -0.182 62.789 63.100 -0.214 0.000 0.790 144 P CB 0.438 32.061 31.700 -0.128 0.000 0.951 145 H N 3.681 122.692 119.070 -0.098 0.000 2.928 145 H HA 0.030 4.587 4.556 0.000 0.000 0.338 145 H C -1.435 173.840 175.328 -0.088 0.000 1.047 145 H CA -0.857 55.110 56.048 -0.135 0.000 1.435 145 H CB 0.360 29.977 29.762 -0.242 0.000 1.428 145 H HN 0.201 nan 8.280 nan 0.000 0.590 146 P HA -0.145 nan 4.420 nan 0.000 0.218 146 P C 0.287 177.655 177.300 0.113 0.000 1.146 146 P CA 1.463 64.474 63.100 -0.149 0.000 0.820 146 P CB 0.279 31.816 31.700 -0.273 0.000 0.778 147 D N -1.360 119.326 120.400 0.476 0.000 2.325 147 D HA 0.284 4.924 4.640 0.001 0.000 0.225 147 D C 0.774 177.212 176.300 0.230 0.000 1.096 147 D CA 0.507 54.694 54.000 0.313 0.000 0.844 147 D CB -0.445 40.517 40.800 0.269 0.000 0.925 147 D HN 0.060 nan 8.370 nan 0.000 0.513 148 G N 1.177 110.113 108.800 0.227 0.000 3.153 148 G HA2 -0.282 3.678 3.960 0.001 0.000 0.686 148 G HA3 -0.282 3.678 3.960 0.001 0.000 0.686 148 G C 0.756 175.775 174.900 0.198 0.000 0.995 148 G CA -0.562 44.636 45.100 0.165 0.000 0.783 148 G HN 0.163 nan 8.290 nan 0.000 0.551 149 R N 1.634 122.238 120.500 0.172 0.000 2.133 149 R HA -0.205 4.136 4.340 0.001 0.000 0.245 149 R C 3.040 179.473 176.300 0.222 0.000 1.137 149 R CA 2.486 58.702 56.100 0.193 0.000 0.947 149 R CB -0.477 29.889 30.300 0.109 0.000 0.865 149 R HN 0.916 nan 8.270 nan 0.000 0.437 150 G N 1.588 110.493 108.800 0.174 0.000 2.446 150 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 150 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 150 G C 1.263 176.292 174.900 0.215 0.000 1.168 150 G CA 0.657 45.874 45.100 0.196 0.000 0.771 150 G HN 0.144 nan 8.290 nan 0.000 0.551 151 K N 0.359 120.861 120.400 0.170 0.000 1.973 151 K HA -0.115 4.205 4.320 0.001 0.000 0.212 151 K C 2.161 178.849 176.600 0.147 0.000 1.047 151 K CA 1.617 57.987 56.287 0.138 0.000 0.937 151 K CB -1.121 31.451 32.500 0.120 0.000 0.721 151 K HN 0.470 nan 8.250 nan 0.000 0.440 152 H N 0.281 119.375 119.070 0.039 0.000 2.394 152 H HA -0.189 4.367 4.556 0.000 0.000 0.297 152 H C 1.834 177.246 175.328 0.140 0.000 1.113 152 H CA 2.249 58.268 56.048 -0.049 0.000 1.277 152 H CB -0.304 29.264 29.762 -0.323 0.000 1.370 152 H HN 0.451 nan 8.280 nan 0.000 0.506 153 W N 1.666 122.892 121.300 -0.122 0.000 2.409 153 W HA -0.127 4.534 4.660 0.002 0.000 0.299 153 W C 1.878 178.415 176.519 0.030 0.000 1.203 153 W CA 1.138 58.425 57.345 -0.097 0.000 1.298 153 W CB -0.135 29.314 29.460 -0.018 0.000 1.127 153 W HN 0.206 nan 8.180 nan 0.000 0.528 154 R N 0.584 121.075 120.500 -0.016 0.000 2.096 154 R HA -0.138 4.202 4.340 0.001 0.000 0.235 154 R C 2.570 178.766 176.300 -0.174 0.000 1.127 154 R CA 1.882 57.907 56.100 -0.126 0.000 0.968 154 R CB -0.913 29.397 30.300 0.017 0.000 0.861 154 R HN 0.136 nan 8.270 nan 0.000 0.440 155 A N 0.743 123.511 122.820 -0.087 0.000 1.902 155 A HA -0.187 4.133 4.320 0.001 0.000 0.217 155 A C 1.976 179.517 177.584 -0.071 0.000 1.181 155 A CA 1.101 53.101 52.037 -0.061 0.000 0.623 155 A CB -0.612 18.420 19.000 0.054 0.000 0.818 155 A HN 0.355 nan 8.150 nan 0.000 0.443 156 F N 0.765 120.561 119.950 -0.256 0.000 2.102 156 F HA -0.162 4.365 4.527 0.000 0.000 0.298 156 F C 2.262 177.862 175.800 -0.334 0.000 1.105 156 F CA 1.994 59.849 58.000 -0.241 0.000 1.239 156 F CB -0.322 38.436 39.000 -0.402 0.000 0.991 156 F HN 0.025 nan 8.300 nan 0.000 0.474 157 V N 0.595 120.212 119.914 -0.495 0.000 2.380 157 V HA -0.299 3.821 4.120 0.001 0.000 0.251 157 V C 2.446 178.329 176.094 -0.352 0.000 1.063 157 V CA 2.045 64.044 62.300 -0.501 0.000 1.055 157 V CB -0.707 30.794 31.823 -0.537 0.000 0.657 157 V HN 0.318 nan 8.190 nan 0.000 0.455 158 E N 0.064 120.055 120.200 -0.349 0.000 2.033 158 E HA -0.248 4.102 4.350 0.001 0.000 0.199 158 E C 2.112 178.483 176.600 -0.381 0.000 1.011 158 E CA 2.115 58.298 56.400 -0.362 0.000 0.815 158 E CB -0.473 28.949 29.700 -0.463 0.000 0.755 158 E HN 0.807 nan 8.360 nan 0.000 0.451 159 H N 0.227 119.136 119.070 -0.269 0.000 2.423 159 H HA 0.012 4.568 4.556 0.000 0.000 0.297 159 H C 2.288 177.458 175.328 -0.265 0.000 1.075 159 H CA 0.823 56.713 56.048 -0.262 0.000 1.342 159 H CB -0.093 29.483 29.762 -0.309 0.000 1.395 159 H HN 0.038 nan 8.280 nan 0.000 0.530 160 L N 0.319 121.391 121.223 -0.251 0.000 2.017 160 L HA -0.219 4.122 4.340 0.001 0.000 0.208 160 L C 1.806 178.722 176.870 0.077 0.000 1.073 160 L CA 1.606 56.380 54.840 -0.110 0.000 0.745 160 L CB -0.360 41.606 42.059 -0.154 0.000 0.894 160 L HN 0.426 nan 8.230 nan 0.000 0.432 161 N N -0.432 118.271 118.700 0.005 0.000 2.188 161 N HA -0.152 4.588 4.740 0.001 0.000 0.184 161 N C 1.843 177.336 175.510 -0.028 0.000 1.018 161 N CA 0.950 54.021 53.050 0.035 0.000 0.858 161 N CB -0.149 38.322 38.487 -0.027 0.000 0.989 161 N HN 0.309 nan 8.380 nan 0.000 0.426 162 A N 1.344 124.124 122.820 -0.066 0.000 2.019 162 A HA -0.086 4.234 4.320 0.001 0.000 0.219 162 A C 2.084 179.630 177.584 -0.062 0.000 1.164 162 A CA 0.857 52.854 52.037 -0.067 0.000 0.644 162 A CB -0.639 18.319 19.000 -0.070 0.000 0.805 162 A HN 0.200 nan 8.150 nan 0.000 0.449 163 L N -0.697 120.486 121.223 -0.066 0.000 2.043 163 L HA -0.213 4.127 4.340 0.001 0.000 0.212 163 L C 0.084 176.876 176.870 -0.129 0.000 1.075 163 L CA 0.807 55.592 54.840 -0.091 0.000 0.752 163 L CB -1.029 40.969 42.059 -0.101 0.000 0.891 163 L HN 0.450 nan 8.230 nan 0.000 0.432 164 N N 1.421 120.024 118.700 -0.161 0.000 2.676 164 N HA -0.178 4.562 4.740 0.001 0.000 0.290 164 N C -0.574 174.828 175.510 -0.179 0.000 1.109 164 N CA 0.642 53.589 53.050 -0.171 0.000 0.779 164 N CB -0.856 37.568 38.487 -0.105 0.000 0.947 164 N HN 0.103 nan 8.380 nan 0.000 0.566 165 L N -0.091 120.976 121.223 -0.260 0.000 2.569 165 L HA 0.472 4.812 4.340 0.001 0.000 0.247 165 L C 1.708 178.474 176.870 -0.173 0.000 1.135 165 L CA -0.631 54.087 54.840 -0.204 0.000 0.812 165 L CB -0.065 41.850 42.059 -0.240 0.000 1.431 165 L HN 0.410 nan 8.230 nan 0.000 0.499 166 T N -3.127 111.351 114.554 -0.126 0.000 2.926 166 T HA 0.182 4.532 4.350 0.001 0.000 0.307 166 T C -1.948 172.689 174.700 -0.104 0.000 1.059 166 T CA -1.118 60.925 62.100 -0.094 0.000 1.122 166 T CB 0.786 69.616 68.868 -0.063 0.000 0.972 166 T HN 0.374 nan 8.240 nan 0.000 0.545 167 P HA -0.076 nan 4.420 nan 0.000 0.218 167 P C 0.944 178.220 177.300 -0.040 0.000 1.146 167 P CA 0.991 64.055 63.100 -0.060 0.000 0.813 167 P CB 0.055 31.734 31.700 -0.035 0.000 0.778 168 E N -0.985 119.194 120.200 -0.035 0.000 2.299 168 E HA 0.013 4.363 4.350 0.001 0.000 0.193 168 E C 1.988 178.577 176.600 -0.017 0.000 0.998 168 E CA 0.931 57.322 56.400 -0.015 0.000 0.851 168 E CB -0.913 28.780 29.700 -0.012 0.000 0.795 168 E HN 0.174 nan 8.360 nan 0.000 0.492 169 A N 1.068 123.857 122.820 -0.050 0.000 1.874 169 A HA -0.126 4.194 4.320 0.001 0.000 0.214 169 A C 1.964 179.511 177.584 -0.061 0.000 1.189 169 A CA 1.037 53.039 52.037 -0.058 0.000 0.615 169 A CB -0.320 18.619 19.000 -0.101 0.000 0.830 169 A HN 0.132 nan 8.150 nan 0.000 0.443 170 E N -0.081 120.033 120.200 -0.143 0.000 2.160 170 E HA -0.167 4.183 4.350 0.001 0.000 0.195 170 E C 2.210 178.893 176.600 0.139 0.000 0.991 170 E CA 0.851 57.179 56.400 -0.120 0.000 0.810 170 E CB -0.241 29.325 29.700 -0.223 0.000 0.742 170 E HN 0.625 nan 8.360 nan 0.000 0.466 171 A N 1.569 124.430 122.820 0.067 0.000 1.855 171 A HA -0.220 4.100 4.320 0.001 0.000 0.215 171 A C 1.918 179.561 177.584 0.100 0.000 1.191 171 A CA 1.303 53.390 52.037 0.083 0.000 0.613 171 A CB -0.361 18.668 19.000 0.048 0.000 0.829 171 A HN 0.158 nan 8.150 nan 0.000 0.442 172 E N -0.102 120.148 120.200 0.083 0.000 2.153 172 E HA -0.136 4.214 4.350 0.001 0.000 0.194 172 E C 2.238 178.922 176.600 0.141 0.000 0.988 172 E CA 0.898 57.356 56.400 0.096 0.000 0.811 172 E CB -0.291 29.452 29.700 0.072 0.000 0.746 172 E HN 0.622 nan 8.360 nan 0.000 0.466 173 A N 1.436 124.362 122.820 0.176 0.000 1.898 173 A HA -0.132 4.188 4.320 0.001 0.000 0.216 173 A C 2.174 179.886 177.584 0.213 0.000 1.181 173 A CA 0.876 53.061 52.037 0.247 0.000 0.620 173 A CB -0.482 18.771 19.000 0.422 0.000 0.819 173 A HN 0.121 nan 8.150 nan 0.000 0.442 174 I N -0.682 120.002 120.570 0.189 0.000 2.394 174 I HA -0.232 3.938 4.170 0.001 0.000 0.251 174 I C 2.672 178.864 176.117 0.124 0.000 1.136 174 I CA 1.558 62.932 61.300 0.124 0.000 1.425 174 I CB -0.171 37.890 38.000 0.100 0.000 1.079 174 I HN 0.381 nan 8.210 nan 0.000 0.425 175 Q N 1.302 121.178 119.800 0.127 0.000 2.172 175 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 175 Q C 2.057 178.140 176.000 0.139 0.000 0.964 175 Q CA 1.907 57.782 55.803 0.120 0.000 0.855 175 Q CB -0.552 28.253 28.738 0.112 0.000 0.918 175 Q HN 0.431 nan 8.270 nan 0.000 0.444 176 G N -0.255 108.648 108.800 0.172 0.000 2.403 176 G HA2 -0.102 3.858 3.960 0.001 0.000 0.216 176 G HA3 -0.102 3.858 3.960 0.001 0.000 0.216 176 G C 1.450 176.355 174.900 0.007 0.000 1.154 176 G CA 0.691 45.925 45.100 0.225 0.000 0.784 176 G HN 0.490 nan 8.290 nan 0.000 0.538 177 A N 0.844 123.701 122.820 0.062 0.000 1.930 177 A HA 0.035 4.356 4.320 0.001 0.000 0.217 177 A C 2.417 180.035 177.584 0.057 0.000 1.175 177 A CA 1.406 53.455 52.037 0.020 0.000 0.627 177 A CB -0.320 18.823 19.000 0.240 0.000 0.815 177 A HN 0.342 nan 8.150 nan 0.000 0.443 178 R N -0.261 120.320 120.500 0.134 0.000 2.092 178 R HA -0.098 4.242 4.340 0.001 0.000 0.231 178 R C 1.944 178.302 176.300 0.098 0.000 1.119 178 R CA 1.512 57.717 56.100 0.176 0.000 0.970 178 R CB -0.255 30.121 30.300 0.126 0.000 0.864 178 R HN 0.679 nan 8.270 nan 0.000 0.440 179 E N 0.440 120.650 120.200 0.016 0.000 2.208 179 E HA -0.080 4.270 4.350 0.001 0.000 0.193 179 E C 1.965 178.414 176.600 -0.251 0.000 0.988 179 E CA 0.781 57.192 56.400 0.018 0.000 0.828 179 E CB 0.008 29.806 29.700 0.164 0.000 0.763 179 E HN 0.321 nan 8.360 nan 0.000 0.478 180 A N 0.985 123.337 122.820 -0.780 0.000 1.902 180 A HA -0.146 4.174 4.320 0.001 0.000 0.217 180 A C 1.888 179.215 177.584 -0.428 0.000 1.181 180 A CA 1.043 52.279 52.037 -1.335 0.000 0.623 180 A CB -0.735 17.438 19.000 -1.378 0.000 0.818 180 A HN 0.176 nan 8.150 nan 0.000 0.443 181 F N 0.029 119.834 119.950 -0.241 0.000 2.146 181 F HA -0.093 4.435 4.527 0.002 0.000 0.298 181 F C 2.833 178.600 175.800 -0.055 0.000 1.096 181 F CA 0.877 58.777 58.000 -0.167 0.000 1.275 181 F CB -0.195 38.716 39.000 -0.148 0.000 1.008 181 F HN 0.280 nan 8.300 nan 0.000 0.480 182 A N 0.081 123.011 122.820 0.183 0.000 1.883 182 A HA -0.270 4.050 4.320 0.001 0.000 0.217 182 A C 2.012 179.701 177.584 0.174 0.000 1.186 182 A CA 1.654 53.782 52.037 0.151 0.000 0.624 182 A CB -1.422 17.664 19.000 0.144 0.000 0.822 182 A HN 0.443 nan 8.150 nan 0.000 0.444 183 F N -0.780 119.213 119.950 0.071 0.000 2.126 183 F HA -0.241 4.286 4.527 0.000 0.000 0.299 183 F C 2.091 177.960 175.800 0.115 0.000 1.096 183 F CA 1.916 59.995 58.000 0.132 0.000 1.255 183 F CB -0.634 38.504 39.000 0.230 0.000 0.997 183 F HN 0.388 nan 8.300 nan 0.000 0.479 184 Y N 1.300 121.525 120.300 -0.125 0.000 2.207 184 Y HA -0.243 4.308 4.550 0.001 0.000 0.287 184 Y C 2.280 178.017 175.900 -0.272 0.000 1.156 184 Y CA 2.189 60.103 58.100 -0.309 0.000 1.182 184 Y CB -0.336 37.862 38.460 -0.438 0.000 0.979 184 Y HN 0.044 nan 8.280 nan 0.000 0.521 185 K N -0.935 119.470 120.400 0.009 0.000 2.103 185 K HA -0.091 4.230 4.320 0.001 0.000 0.204 185 K C 1.993 178.535 176.600 -0.096 0.000 1.052 185 K CA 1.203 57.479 56.287 -0.019 0.000 0.945 185 K CB -0.270 32.252 32.500 0.036 0.000 0.722 185 K HN 0.184 nan 8.250 nan 0.000 0.443 186 V N 1.323 121.167 119.914 -0.117 0.000 2.255 186 V HA -0.248 3.872 4.120 0.001 0.000 0.247 186 V C 2.337 178.358 176.094 -0.121 0.000 1.051 186 V CA 1.597 63.853 62.300 -0.073 0.000 1.018 186 V CB -0.358 31.454 31.823 -0.018 0.000 0.641 186 V HN 0.058 nan 8.190 nan 0.000 0.445 187 V N -0.243 119.445 119.914 -0.376 0.000 2.287 187 V HA -0.320 3.800 4.120 0.001 0.000 0.248 187 V C 2.315 178.301 176.094 -0.179 0.000 1.053 187 V CA 2.419 64.511 62.300 -0.346 0.000 1.027 187 V CB -0.611 30.770 31.823 -0.736 0.000 0.646 187 V HN 0.539 nan 8.190 nan 0.000 0.447 188 L N -0.164 120.900 121.223 -0.266 0.000 1.989 188 L HA -0.267 4.073 4.340 0.001 0.000 0.211 188 L C 2.874 179.790 176.870 0.078 0.000 1.071 188 L CA 1.908 56.689 54.840 -0.097 0.000 0.749 188 L CB -0.301 41.657 42.059 -0.169 0.000 0.890 188 L HN 0.211 nan 8.230 nan 0.000 0.431 189 R N -0.212 120.301 120.500 0.021 0.000 2.103 189 R HA -0.211 4.129 4.340 0.001 0.000 0.242 189 R C 2.136 178.491 176.300 0.092 0.000 1.142 189 R CA 2.119 58.255 56.100 0.060 0.000 0.960 189 R CB -0.380 29.939 30.300 0.031 0.000 0.858 189 R HN 0.571 nan 8.270 nan 0.000 0.439 190 E N -0.627 119.628 120.200 0.091 0.000 2.107 190 E HA -0.091 4.259 4.350 0.001 0.000 0.191 190 E C 1.846 178.495 176.600 0.081 0.000 0.982 190 E CA 1.426 57.886 56.400 0.100 0.000 0.809 190 E CB 0.039 29.835 29.700 0.159 0.000 0.756 190 E HN 0.312 nan 8.360 nan 0.000 0.459 191 T N 0.603 115.200 114.554 0.072 0.000 2.821 191 T HA -0.077 4.273 4.350 0.001 0.000 0.267 191 T C 1.056 175.624 174.700 -0.220 0.000 1.046 191 T CA 0.894 62.936 62.100 -0.097 0.000 1.139 191 T CB -0.141 68.621 68.868 -0.177 0.000 0.871 191 T HN 0.062 nan 8.240 nan 0.000 0.454 192 F N 0.815 120.730 119.950 -0.059 0.000 2.660 192 F HA 0.417 4.945 4.527 0.002 0.000 0.302 192 F C 1.657 177.442 175.800 -0.025 0.000 1.103 192 F CA -0.598 57.376 58.000 -0.043 0.000 1.340 192 F CB -0.251 38.723 39.000 -0.042 0.000 1.048 192 F HN 0.232 nan 8.300 nan 0.000 0.551 193 G N 1.600 110.452 108.800 0.087 0.000 2.295 193 G HA2 -0.294 3.666 3.960 0.001 0.000 0.287 193 G HA3 -0.294 3.666 3.960 0.001 0.000 0.287 193 G C -0.054 174.887 174.900 0.069 0.000 1.055 193 G CA -0.108 45.027 45.100 0.058 0.000 0.922 193 G HN 0.315 nan 8.290 nan 0.000 0.503 194 L N -0.265 121.006 121.223 0.080 0.000 2.360 194 L HA 0.747 5.087 4.340 0.001 0.000 0.271 194 L C 1.177 178.070 176.870 0.038 0.000 1.057 194 L CA -0.620 54.253 54.840 0.055 0.000 0.803 194 L CB 1.460 43.548 42.059 0.049 0.000 1.207 194 L HN 0.349 nan 8.230 nan 0.000 0.445 195 A N 1.736 124.573 122.820 0.027 0.000 2.366 195 A HA 0.567 4.887 4.320 0.001 0.000 0.250 195 A C 0.345 177.943 177.584 0.024 0.000 1.099 195 A CA 0.004 52.054 52.037 0.023 0.000 0.794 195 A CB 0.195 19.206 19.000 0.018 0.000 1.056 195 A HN 0.807 nan 8.150 nan 0.000 0.499 196 A N 0.117 122.952 122.820 0.025 0.000 2.498 196 A HA 0.415 4.735 4.320 0.001 0.000 0.239 196 A C 0.570 178.168 177.584 0.023 0.000 1.068 196 A CA 0.655 52.709 52.037 0.028 0.000 0.766 196 A CB -0.271 18.747 19.000 0.030 0.000 1.003 196 A HN 1.057 nan 8.150 nan 0.000 0.497 197 D N -1.092 119.323 120.400 0.025 0.000 3.059 197 D HA -0.207 4.433 4.640 0.001 0.000 0.213 197 D C 0.548 176.852 176.300 0.008 0.000 1.144 197 D CA 1.556 55.567 54.000 0.019 0.000 0.975 197 D CB -1.958 38.853 40.800 0.019 0.000 1.125 197 D HN 1.247 nan 8.370 nan 0.000 0.412 198 A N 0.362 123.186 122.820 0.007 0.000 2.567 198 A HA 0.208 4.528 4.320 0.001 0.000 0.240 198 A C 0.751 178.327 177.584 -0.014 0.000 1.053 198 A CA 0.811 52.846 52.037 -0.002 0.000 0.755 198 A CB 0.533 19.533 19.000 0.001 0.000 0.978 198 A HN 0.082 nan 8.150 nan 0.000 0.507 199 E N 0.206 120.393 120.200 -0.021 0.000 2.392 199 E HA 0.597 4.947 4.350 0.001 0.000 0.269 199 E C 0.077 176.653 176.600 -0.040 0.000 0.924 199 E CA -0.436 55.944 56.400 -0.033 0.000 0.784 199 E CB 2.095 31.777 29.700 -0.030 0.000 1.292 199 E HN 0.849 nan 8.360 nan 0.000 0.447 200 A N 1.655 124.443 122.820 -0.054 0.000 2.429 200 A HA 0.349 4.669 4.320 0.001 0.000 0.242 200 A C -2.108 175.450 177.584 -0.043 0.000 1.088 200 A CA -0.749 51.254 52.037 -0.056 0.000 0.784 200 A CB -0.863 18.095 19.000 -0.070 0.000 1.038 200 A HN 0.262 nan 8.150 nan 0.000 0.501 201 P HA 0.068 nan 4.420 nan 0.000 0.261 201 P C -0.242 177.040 177.300 -0.030 0.000 1.183 201 P CA 0.202 63.285 63.100 -0.029 0.000 0.761 201 P CB 0.286 31.970 31.700 -0.026 0.000 0.785 202 E N 2.059 122.243 120.200 -0.026 0.000 2.415 202 E HA 0.178 4.528 4.350 0.001 0.000 0.263 202 E C 1.212 177.797 176.600 -0.026 0.000 0.995 202 E CA 1.038 57.422 56.400 -0.026 0.000 0.915 202 E CB -0.129 29.558 29.700 -0.021 0.000 0.951 202 E HN 0.771 nan 8.360 nan 0.000 0.449 203 G N 3.676 112.459 108.800 -0.030 0.000 2.213 203 G HA2 -0.291 3.669 3.960 0.001 0.000 0.226 203 G HA3 -0.291 3.669 3.960 0.001 0.000 0.226 203 G C 0.353 175.234 174.900 -0.032 0.000 0.992 203 G CA 0.142 45.226 45.100 -0.028 0.000 0.632 203 G HN 0.567 nan 8.290 nan 0.000 0.511 204 M N 2.061 121.639 119.600 -0.036 0.000 2.249 204 M HA 0.582 5.062 4.480 0.001 0.000 0.340 204 M C 0.124 176.394 176.300 -0.050 0.000 1.166 204 M CA 0.593 55.869 55.300 -0.041 0.000 1.115 204 M CB 0.214 32.787 32.600 -0.046 0.000 1.606 204 M HN 0.188 nan 8.290 nan 0.000 0.448 205 M N 4.620 124.190 119.600 -0.050 0.000 2.530 205 M HA 0.508 4.989 4.480 0.001 0.000 0.307 205 M C -2.153 174.103 176.300 -0.073 0.000 1.161 205 M CA -1.639 53.625 55.300 -0.059 0.000 0.903 205 M CB 1.248 33.820 32.600 -0.048 0.000 1.711 205 M HN 0.574 nan 8.290 nan 0.000 0.451 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.015 63.100 -0.141 0.000 0.800 206 P CB 0.000 31.600 31.700 -0.166 0.000 0.726