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 1j77_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 AEAPEGMMPH 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 0.000 177.594 177.584 0.017 0.000 1.274 8 A CA 0.000 52.044 52.037 0.012 0.000 0.836 8 A CB 0.000 19.006 19.000 0.009 0.000 0.831 9 L N 0.373 121.605 121.223 0.015 0.000 2.599 9 L HA 0.596 4.936 4.340 -0.000 0.000 0.230 9 L C 1.065 177.949 176.870 0.022 0.000 1.141 9 L CA 2.044 56.894 54.840 0.016 0.000 0.877 9 L CB -1.548 40.517 42.059 0.010 0.000 1.009 9 L HN 1.830 nan 8.230 nan 0.000 0.447 10 T N -7.395 107.178 114.554 0.031 0.000 2.883 10 T HA 0.454 4.803 4.350 -0.000 0.000 0.301 10 T C 0.564 175.320 174.700 0.092 0.000 1.158 10 T CA 0.061 62.192 62.100 0.051 0.000 1.007 10 T CB 1.177 70.061 68.868 0.027 0.000 1.186 10 T HN 0.350 nan 8.240 nan 0.000 0.499 11 F N 2.350 122.264 119.950 -0.060 0.000 2.069 11 F HA 0.069 4.597 4.527 0.001 0.000 0.298 11 F C 2.518 178.259 175.800 -0.098 0.000 1.113 11 F CA 2.124 60.078 58.000 -0.077 0.000 1.214 11 F CB -1.110 37.839 39.000 -0.085 0.000 0.978 11 F HN 0.816 nan 8.300 nan 0.000 0.474 12 A N -0.069 122.612 122.820 -0.231 0.000 1.972 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 12 A C 2.276 179.754 177.584 -0.177 0.000 1.169 12 A CA 1.810 53.652 52.037 -0.325 0.000 0.635 12 A CB -0.675 18.229 19.000 -0.160 0.000 0.810 12 A HN 0.499 nan 8.150 nan 0.000 0.446 13 K N -0.890 119.464 120.400 -0.076 0.000 2.228 13 K HA 0.014 4.333 4.320 -0.000 0.000 0.202 13 K C 2.223 178.796 176.600 -0.045 0.000 1.051 13 K CA 0.746 57.019 56.287 -0.024 0.000 0.960 13 K CB -0.051 32.453 32.500 0.005 0.000 0.743 13 K HN 0.395 nan 8.250 nan 0.000 0.458 14 R N 0.558 121.020 120.500 -0.064 0.000 2.093 14 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 14 R C 2.274 178.506 176.300 -0.114 0.000 1.101 14 R CA 0.734 56.808 56.100 -0.044 0.000 0.979 14 R CB -0.310 30.004 30.300 0.024 0.000 0.877 14 R HN 0.111 nan 8.270 nan 0.000 0.441 15 L N 1.199 122.247 121.223 -0.292 0.000 1.989 15 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 15 L C 2.721 179.449 176.870 -0.237 0.000 1.071 15 L CA 1.644 56.207 54.840 -0.463 0.000 0.749 15 L CB -0.414 40.963 42.059 -1.137 0.000 0.890 15 L HN 0.157 nan 8.230 nan 0.000 0.431 16 K N -0.095 120.231 120.400 -0.124 0.000 2.009 16 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 16 K C 2.107 178.726 176.600 0.031 0.000 1.049 16 K CA 1.585 57.920 56.287 0.080 0.000 0.929 16 K CB -0.206 32.361 32.500 0.110 0.000 0.714 16 K HN 0.294 nan 8.250 nan 0.000 0.440 17 A N 1.590 124.410 122.820 -0.000 0.000 1.892 17 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 17 A C 1.646 179.230 177.584 0.000 0.000 1.188 17 A CA 2.268 54.304 52.037 -0.002 0.000 0.631 17 A CB -0.700 18.298 19.000 -0.003 0.000 0.822 17 A HN 0.461 nan 8.150 nan 0.000 0.447 18 D N -1.174 119.226 120.400 -0.000 0.000 2.347 18 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 18 D C 1.597 177.913 176.300 0.026 0.000 0.976 18 D CA 1.630 55.637 54.000 0.011 0.000 0.884 18 D CB -0.108 40.700 40.800 0.014 0.000 0.915 18 D HN 0.653 nan 8.370 nan 0.000 0.526 19 T N -4.549 110.031 114.554 0.045 0.000 3.091 19 T HA 0.112 4.461 4.350 -0.000 0.000 0.277 19 T C 1.576 176.247 174.700 -0.049 0.000 0.996 19 T CA -0.180 61.953 62.100 0.056 0.000 0.897 19 T CB 0.215 69.259 68.868 0.292 0.000 1.109 19 T HN -0.231 nan 8.240 nan 0.000 0.534 20 T N 2.119 116.654 114.554 -0.032 0.000 2.746 20 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 20 T C 2.381 177.033 174.700 -0.080 0.000 1.039 20 T CA 1.433 63.498 62.100 -0.059 0.000 1.142 20 T CB -0.596 68.244 68.868 -0.046 0.000 0.866 20 T HN 0.617 nan 8.240 nan 0.000 0.444 21 A N 0.805 123.576 122.820 -0.082 0.000 1.858 21 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 21 A C 2.570 180.064 177.584 -0.150 0.000 1.190 21 A CA 1.580 53.564 52.037 -0.088 0.000 0.617 21 A CB -1.195 17.768 19.000 -0.062 0.000 0.827 21 A HN 0.339 nan 8.150 nan 0.000 0.443 22 V N -0.020 119.771 119.914 -0.205 0.000 2.427 22 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 22 V C 2.422 178.183 176.094 -0.554 0.000 1.051 22 V CA 2.633 64.749 62.300 -0.308 0.000 1.048 22 V CB -0.822 30.857 31.823 -0.241 0.000 0.666 22 V HN 0.811 nan 8.190 nan 0.000 0.456 23 H N 0.160 118.734 119.070 -0.826 0.000 2.319 23 H HA -0.190 4.365 4.556 -0.002 0.000 0.297 23 H C 2.030 177.114 175.328 -0.407 0.000 1.097 23 H CA 2.387 57.927 56.048 -0.847 0.000 1.285 23 H CB -0.309 29.119 29.762 -0.557 0.000 1.368 23 H HN 0.463 nan 8.280 nan 0.000 0.495 24 D N -0.057 120.233 120.400 -0.185 0.000 2.178 24 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 24 D C 2.508 178.680 176.300 -0.214 0.000 0.980 24 D CA 1.466 55.378 54.000 -0.147 0.000 0.842 24 D CB -0.377 40.388 40.800 -0.058 0.000 0.948 24 D HN 0.518 nan 8.370 nan 0.000 0.472 25 S N -0.166 115.403 115.700 -0.217 0.000 2.399 25 S HA -0.113 4.356 4.470 -0.000 0.000 0.231 25 S C 2.142 176.630 174.600 -0.187 0.000 1.022 25 S CA 0.821 58.918 58.200 -0.171 0.000 0.983 25 S CB -0.526 62.594 63.200 -0.134 0.000 0.803 25 S HN 0.095 nan 8.310 nan 0.000 0.480 26 V N 2.683 122.430 119.914 -0.279 0.000 2.307 26 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 26 V C 2.781 178.732 176.094 -0.237 0.000 1.045 26 V CA 2.101 64.259 62.300 -0.237 0.000 1.024 26 V CB -0.918 30.718 31.823 -0.313 0.000 0.651 26 V HN 0.559 nan 8.190 nan 0.000 0.449 27 D N 0.662 120.846 120.400 -0.360 0.000 2.092 27 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 27 D C 1.910 178.104 176.300 -0.177 0.000 0.994 27 D CA 1.772 55.609 54.000 -0.271 0.000 0.828 27 D CB -0.292 40.329 40.800 -0.298 0.000 0.963 27 D HN 0.353 nan 8.370 nan 0.000 0.450 28 N N 0.079 118.678 118.700 -0.167 0.000 2.120 28 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 28 N C 1.861 177.303 175.510 -0.114 0.000 1.024 28 N CA 0.545 53.519 53.050 -0.127 0.000 0.852 28 N CB -0.591 37.829 38.487 -0.111 0.000 1.003 28 N HN 0.251 nan 8.380 nan 0.000 0.424 29 L N 0.972 122.128 121.223 -0.112 0.000 2.056 29 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 29 L C 2.063 178.849 176.870 -0.141 0.000 1.078 29 L CA 1.137 55.912 54.840 -0.108 0.000 0.749 29 L CB -0.603 41.407 42.059 -0.081 0.000 0.901 29 L HN -0.114 nan 8.230 nan 0.000 0.433 30 V N -0.408 119.444 119.914 -0.103 0.000 2.255 30 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 30 V C 2.613 178.605 176.094 -0.170 0.000 1.051 30 V CA 2.052 64.288 62.300 -0.108 0.000 1.018 30 V CB -0.613 31.225 31.823 0.025 0.000 0.641 30 V HN 0.418 nan 8.190 nan 0.000 0.445 31 M N -0.386 119.147 119.600 -0.112 0.000 2.229 31 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 31 M C 2.342 178.582 176.300 -0.100 0.000 1.063 31 M CA 1.470 56.721 55.300 -0.081 0.000 1.114 31 M CB -1.489 31.081 32.600 -0.049 0.000 1.387 31 M HN 0.355 nan 8.290 nan 0.000 0.420 32 S N 0.889 116.518 115.700 -0.119 0.000 2.423 32 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 32 S C 1.805 176.324 174.600 -0.136 0.000 1.014 32 S CA 1.302 59.439 58.200 -0.105 0.000 0.965 32 S CB -0.427 62.715 63.200 -0.095 0.000 0.785 32 S HN 0.522 nan 8.310 nan 0.000 0.495 33 V N -1.002 118.762 119.914 -0.249 0.000 3.646 33 V HA 0.240 4.360 4.120 -0.000 0.000 0.277 33 V C 0.118 176.079 176.094 -0.222 0.000 1.274 33 V CA -0.176 61.923 62.300 -0.335 0.000 1.164 33 V CB -0.882 30.433 31.823 -0.848 0.000 0.926 33 V HN 0.321 nan 8.190 nan 0.000 0.442 34 Q N -0.456 119.255 119.800 -0.148 0.000 2.457 34 Q HA -0.143 4.196 4.340 -0.000 0.000 0.333 34 Q C -1.550 174.422 176.000 -0.047 0.000 1.448 34 Q CA 0.966 56.742 55.803 -0.045 0.000 0.891 34 Q CB -1.357 27.392 28.738 0.019 0.000 1.142 34 Q HN 0.614 nan 8.270 nan 0.000 0.375 35 P HA -0.102 nan 4.420 nan 0.000 0.226 35 P C 0.694 177.761 177.300 -0.389 0.000 1.153 35 P CA 1.190 64.069 63.100 -0.368 0.000 0.777 35 P CB -0.001 31.107 31.700 -0.986 0.000 0.794 36 F N -2.316 117.690 119.950 0.093 0.000 2.653 36 F HA 0.170 4.697 4.527 0.000 0.000 0.304 36 F C 1.932 177.773 175.800 0.068 0.000 1.092 36 F CA -0.142 57.913 58.000 0.092 0.000 1.279 36 F CB -0.309 38.706 39.000 0.026 0.000 1.044 36 F HN -0.290 nan 8.300 nan 0.000 0.564 37 V N -0.063 119.961 119.914 0.184 0.000 3.141 37 V HA -0.016 4.104 4.120 -0.000 0.000 0.265 37 V C 0.607 176.771 176.094 0.117 0.000 1.126 37 V CA 1.383 63.761 62.300 0.131 0.000 1.141 37 V CB -0.569 31.314 31.823 0.099 0.000 0.743 37 V HN 0.437 nan 8.190 nan 0.000 0.492 38 S N -2.550 113.237 115.700 0.146 0.000 2.633 38 S HA 0.218 4.688 4.470 -0.000 0.000 0.271 38 S C 0.266 174.981 174.600 0.192 0.000 1.112 38 S CA -0.146 58.134 58.200 0.133 0.000 0.828 38 S CB 1.197 64.461 63.200 0.106 0.000 1.086 38 S HN 0.035 nan 8.310 nan 0.000 0.461 39 K N 0.759 121.271 120.400 0.187 0.000 2.063 39 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 39 K C 1.863 178.589 176.600 0.210 0.000 1.048 39 K CA 1.966 58.409 56.287 0.259 0.000 0.928 39 K CB -0.381 32.247 32.500 0.214 0.000 0.713 39 K HN 0.768 nan 8.250 nan 0.000 0.442 40 E N 0.365 120.645 120.200 0.134 0.000 2.058 40 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 40 E C 1.626 178.264 176.600 0.063 0.000 0.997 40 E CA 1.545 57.991 56.400 0.076 0.000 0.801 40 E CB -0.015 29.716 29.700 0.053 0.000 0.746 40 E HN 0.273 nan 8.360 nan 0.000 0.450 41 N N -0.494 118.276 118.700 0.116 0.000 2.244 41 N HA -0.150 4.589 4.740 -0.000 0.000 0.183 41 N C 1.409 177.036 175.510 0.195 0.000 1.016 41 N CA 0.877 54.017 53.050 0.150 0.000 0.866 41 N CB -0.411 38.206 38.487 0.216 0.000 0.980 41 N HN 0.287 nan 8.380 nan 0.000 0.430 42 Y N 0.976 121.337 120.300 0.102 0.000 2.242 42 Y HA 0.018 4.567 4.550 -0.001 0.000 0.291 42 Y C 1.893 177.861 175.900 0.114 0.000 1.137 42 Y CA 1.086 59.266 58.100 0.133 0.000 1.181 42 Y CB -0.226 38.366 38.460 0.221 0.000 0.989 42 Y HN 0.027 nan 8.280 nan 0.000 0.527 43 I N 0.017 120.617 120.570 0.049 0.000 2.315 43 I HA -0.318 3.851 4.170 -0.000 0.000 0.248 43 I C 2.152 178.128 176.117 -0.236 0.000 1.117 43 I CA 1.405 62.639 61.300 -0.111 0.000 1.404 43 I CB -0.288 37.680 38.000 -0.054 0.000 1.071 43 I HN 0.165 nan 8.210 nan 0.000 0.419 44 K N 0.219 120.466 120.400 -0.256 0.000 2.103 44 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 44 K C 2.130 178.523 176.600 -0.345 0.000 1.048 44 K CA 1.580 57.559 56.287 -0.513 0.000 0.930 44 K CB -0.436 31.475 32.500 -0.982 0.000 0.716 44 K HN 0.181 nan 8.250 nan 0.000 0.444 45 F N 2.166 121.999 119.950 -0.195 0.000 2.102 45 F HA -0.109 4.418 4.527 0.001 0.000 0.298 45 F C 1.834 177.496 175.800 -0.230 0.000 1.105 45 F CA 1.193 59.148 58.000 -0.076 0.000 1.239 45 F CB -0.258 38.669 39.000 -0.123 0.000 0.991 45 F HN -0.131 nan 8.300 nan 0.000 0.474 46 L N 0.054 121.002 121.223 -0.458 0.000 2.083 46 L HA -0.247 4.092 4.340 -0.000 0.000 0.209 46 L C 2.439 179.051 176.870 -0.430 0.000 1.083 46 L CA 1.574 56.107 54.840 -0.511 0.000 0.752 46 L CB -0.676 41.138 42.059 -0.409 0.000 0.899 46 L HN 0.125 nan 8.230 nan 0.000 0.433 47 K N -0.099 120.029 120.400 -0.454 0.000 2.026 47 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 47 K C 2.004 178.366 176.600 -0.397 0.000 1.048 47 K CA 1.441 57.370 56.287 -0.597 0.000 0.929 47 K CB -0.373 31.447 32.500 -1.135 0.000 0.713 47 K HN 0.100 nan 8.250 nan 0.000 0.439 48 L N 1.522 122.511 121.223 -0.390 0.000 2.012 48 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 48 L C 2.158 178.848 176.870 -0.301 0.000 1.073 48 L CA 1.805 56.437 54.840 -0.347 0.000 0.748 48 L CB -0.520 41.342 42.059 -0.328 0.000 0.891 48 L HN 0.153 nan 8.230 nan 0.000 0.431 49 Q N -0.445 119.135 119.800 -0.366 0.000 2.135 49 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 49 Q C 2.503 178.550 176.000 0.078 0.000 0.981 49 Q CA 1.753 57.467 55.803 -0.149 0.000 0.856 49 Q CB -0.658 27.802 28.738 -0.464 0.000 0.902 49 Q HN 0.711 nan 8.270 nan 0.000 0.425 50 S N 0.089 115.780 115.700 -0.014 0.000 2.370 50 S HA -0.121 4.349 4.470 -0.000 0.000 0.226 50 S C 2.078 176.801 174.600 0.205 0.000 1.033 50 S CA 1.306 59.611 58.200 0.174 0.000 1.011 50 S CB -0.071 63.246 63.200 0.194 0.000 0.852 50 S HN 0.194 nan 8.310 nan 0.000 0.457 51 V N 1.132 121.124 119.914 0.131 0.000 2.307 51 V HA -0.071 4.048 4.120 -0.000 0.000 0.245 51 V C 2.018 178.171 176.094 0.098 0.000 1.045 51 V CA 2.047 64.386 62.300 0.065 0.000 1.024 51 V CB -0.927 30.823 31.823 -0.123 0.000 0.651 51 V HN 0.620 nan 8.190 nan 0.000 0.449 52 F N 0.990 120.933 119.950 -0.011 0.000 2.095 52 F HA -0.223 4.304 4.527 0.001 0.000 0.298 52 F C 2.375 178.182 175.800 0.011 0.000 1.104 52 F CA 2.303 60.349 58.000 0.078 0.000 1.232 52 F CB -0.479 38.559 39.000 0.063 0.000 0.987 52 F HN 0.254 nan 8.300 nan 0.000 0.475 53 H N -0.917 118.207 119.070 0.090 0.000 2.423 53 H HA -0.085 4.470 4.556 -0.001 0.000 0.297 53 H C 2.066 177.251 175.328 -0.239 0.000 1.075 53 H CA 1.528 57.565 56.048 -0.018 0.000 1.342 53 H CB -0.112 29.739 29.762 0.148 0.000 1.395 53 H HN 0.077 nan 8.280 nan 0.000 0.530 54 K N 1.219 121.418 120.400 -0.335 0.000 2.057 54 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 54 K C 2.159 178.587 176.600 -0.287 0.000 1.049 54 K CA 1.337 57.213 56.287 -0.685 0.000 0.931 54 K CB -0.500 31.639 32.500 -0.602 0.000 0.714 54 K HN 0.233 nan 8.250 nan 0.000 0.440 55 A N 0.205 122.917 122.820 -0.179 0.000 2.076 55 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 55 A C 1.929 179.419 177.584 -0.158 0.000 1.160 55 A CA 1.788 53.733 52.037 -0.154 0.000 0.653 55 A CB -0.637 18.306 19.000 -0.095 0.000 0.801 55 A HN 0.330 nan 8.150 nan 0.000 0.455 56 V N -3.682 116.122 119.914 -0.183 0.000 3.578 56 V HA 0.144 4.264 4.120 -0.000 0.000 0.290 56 V C 1.306 177.374 176.094 -0.043 0.000 1.376 56 V CA 1.094 63.298 62.300 -0.161 0.000 1.083 56 V CB -0.101 31.641 31.823 -0.135 0.000 0.911 56 V HN 0.306 nan 8.190 nan 0.000 0.433 57 D N 2.229 122.644 120.400 0.025 0.000 2.123 57 D HA -0.280 4.359 4.640 -0.000 0.000 0.196 57 D C 2.156 178.495 176.300 0.065 0.000 0.992 57 D CA 2.101 56.154 54.000 0.089 0.000 0.833 57 D CB -0.152 40.657 40.800 0.015 0.000 0.954 57 D HN 0.809 nan 8.370 nan 0.000 0.455 58 H N -0.138 118.860 119.070 -0.121 0.000 2.495 58 H HA -0.003 4.553 4.556 -0.000 0.000 0.287 58 H C 2.154 177.361 175.328 -0.202 0.000 1.033 58 H CA 0.723 56.663 56.048 -0.181 0.000 1.307 58 H CB -0.620 28.890 29.762 -0.419 0.000 1.401 58 H HN 0.294 nan 8.280 nan 0.000 0.555 59 I N -0.055 119.999 120.570 -0.860 0.000 2.333 59 I HA -0.200 3.969 4.170 -0.000 0.000 0.246 59 I C 1.970 177.894 176.117 -0.321 0.000 1.106 59 I CA 0.801 61.717 61.300 -0.639 0.000 1.411 59 I CB -0.479 37.120 38.000 -0.668 0.000 1.082 59 I HN 0.031 nan 8.210 nan 0.000 0.420 60 Y N 1.361 121.560 120.300 -0.169 0.000 2.333 60 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 60 Y C 2.093 177.947 175.900 -0.075 0.000 1.144 60 Y CA 1.281 59.343 58.100 -0.062 0.000 1.228 60 Y CB -0.107 38.349 38.460 -0.007 0.000 0.985 60 Y HN 0.048 nan 8.280 nan 0.000 0.542 61 K N -0.065 120.358 120.400 0.039 0.000 2.358 61 K HA 0.022 4.341 4.320 -0.000 0.000 0.197 61 K C -0.243 176.336 176.600 -0.035 0.000 1.025 61 K CA -0.069 56.220 56.287 0.002 0.000 1.104 61 K CB 0.102 32.619 32.500 0.029 0.000 0.855 61 K HN 0.104 nan 8.250 nan 0.000 0.531 62 D N 0.558 120.912 120.400 -0.076 0.000 2.487 62 D HA -0.021 4.618 4.640 -0.000 0.000 0.243 62 D C 1.084 177.350 176.300 -0.056 0.000 1.154 62 D CA -0.015 53.937 54.000 -0.081 0.000 0.876 62 D CB 1.034 41.755 40.800 -0.131 0.000 1.161 62 D HN 0.184 nan 8.370 nan 0.000 0.478 63 A N 3.894 126.691 122.820 -0.038 0.000 1.877 63 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 63 A C 1.978 179.538 177.584 -0.040 0.000 1.186 63 A CA 1.777 53.794 52.037 -0.033 0.000 0.620 63 A CB -0.659 18.329 19.000 -0.020 0.000 0.822 63 A HN 0.822 nan 8.150 nan 0.000 0.443 64 E N -0.181 119.994 120.200 -0.042 0.000 2.058 64 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 64 E C 1.886 178.452 176.600 -0.056 0.000 0.997 64 E CA 1.321 57.694 56.400 -0.045 0.000 0.801 64 E CB -0.247 29.427 29.700 -0.044 0.000 0.746 64 E HN 0.614 nan 8.360 nan 0.000 0.450 65 L N 0.855 122.039 121.223 -0.066 0.000 2.201 65 L HA -0.128 4.211 4.340 -0.000 0.000 0.212 65 L C 2.131 178.957 176.870 -0.072 0.000 1.105 65 L CA 0.620 55.416 54.840 -0.073 0.000 0.775 65 L CB -0.371 41.638 42.059 -0.084 0.000 0.913 65 L HN 0.223 nan 8.230 nan 0.000 0.440 66 N N -0.159 118.503 118.700 -0.063 0.000 2.512 66 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 66 N C 1.526 176.997 175.510 -0.065 0.000 1.073 66 N CA 0.643 53.655 53.050 -0.063 0.000 0.911 66 N CB 0.223 38.672 38.487 -0.063 0.000 0.964 66 N HN 0.257 nan 8.380 nan 0.000 0.447 67 K N 0.574 120.937 120.400 -0.060 0.000 2.262 67 K HA 0.155 4.474 4.320 -0.000 0.000 0.200 67 K C 1.554 178.113 176.600 -0.067 0.000 1.049 67 K CA 0.183 56.438 56.287 -0.052 0.000 0.979 67 K CB 0.210 32.687 32.500 -0.040 0.000 0.773 67 K HN 0.073 nan 8.250 nan 0.000 0.474 68 A N 0.354 123.123 122.820 -0.085 0.000 2.044 68 A HA 0.220 4.539 4.320 -0.000 0.000 0.213 68 A C 0.908 178.382 177.584 -0.184 0.000 1.169 68 A CA 0.269 52.247 52.037 -0.099 0.000 0.724 68 A CB 0.277 19.228 19.000 -0.083 0.000 0.840 68 A HN 0.128 nan 8.150 nan 0.000 0.463 69 I N 2.020 122.457 120.570 -0.222 0.000 2.495 69 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 69 I C -2.672 173.286 176.117 -0.264 0.000 1.045 69 I CA -2.274 58.785 61.300 -0.402 0.000 1.135 69 I CB 2.050 39.901 38.000 -0.248 0.000 1.241 69 I HN 0.018 nan 8.210 nan 0.000 0.469 70 P HA -0.002 nan 4.420 nan 0.000 0.264 70 P C -0.021 177.291 177.300 0.020 0.000 1.193 70 P CA 0.612 63.661 63.100 -0.084 0.000 0.763 70 P CB 0.674 32.352 31.700 -0.037 0.000 0.810 71 E N 0.102 120.334 120.200 0.053 0.000 3.181 71 E HA -0.195 4.155 4.350 -0.000 0.000 0.293 71 E C 0.868 177.533 176.600 0.109 0.000 0.936 71 E CA 0.295 56.775 56.400 0.134 0.000 0.975 71 E CB -1.773 28.101 29.700 0.291 0.000 1.496 71 E HN 0.393 nan 8.360 nan 0.000 0.429 72 L N 1.555 122.816 121.223 0.064 0.000 2.042 72 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 72 L C 2.512 179.479 176.870 0.161 0.000 1.076 72 L CA 2.846 57.791 54.840 0.175 0.000 0.749 72 L CB -0.389 41.748 42.059 0.130 0.000 0.893 72 L HN 0.352 nan 8.230 nan 0.000 0.432 73 E N -1.725 118.431 120.200 -0.073 0.000 2.219 73 E HA -0.314 4.035 4.350 -0.000 0.000 0.198 73 E C 1.862 178.381 176.600 -0.135 0.000 0.998 73 E CA 2.087 58.401 56.400 -0.142 0.000 0.818 73 E CB -0.885 28.605 29.700 -0.349 0.000 0.741 73 E HN 0.719 nan 8.360 nan 0.000 0.477 74 Y N 0.104 120.464 120.300 0.101 0.000 2.544 74 Y HA 0.163 4.713 4.550 -0.001 0.000 0.286 74 Y C 2.117 178.026 175.900 0.015 0.000 1.141 74 Y CA 0.049 58.178 58.100 0.048 0.000 1.299 74 Y CB 0.050 38.543 38.460 0.055 0.000 1.030 74 Y HN -0.001 nan 8.280 nan 0.000 0.543 75 M N 0.105 119.809 119.600 0.173 0.000 2.562 75 M HA 0.052 4.531 4.480 -0.000 0.000 0.257 75 M C 1.126 177.256 176.300 -0.283 0.000 1.099 75 M CA 0.020 55.376 55.300 0.094 0.000 1.099 75 M CB -0.014 32.783 32.600 0.328 0.000 1.427 75 M HN 0.132 nan 8.290 nan 0.000 0.489 76 A N 0.950 123.478 122.820 -0.486 0.000 2.498 76 A HA 0.152 4.471 4.320 -0.000 0.000 0.239 76 A C 0.903 178.335 177.584 -0.253 0.000 1.068 76 A CA -0.030 51.617 52.037 -0.649 0.000 0.766 76 A CB 0.322 19.096 19.000 -0.377 0.000 1.003 76 A HN 0.349 nan 8.150 nan 0.000 0.497 77 R N 1.401 121.775 120.500 -0.211 0.000 2.397 77 R HA 0.022 4.362 4.340 -0.000 0.000 0.241 77 R C 0.827 177.046 176.300 -0.135 0.000 0.914 77 R CA 0.086 56.064 56.100 -0.204 0.000 1.071 77 R CB -0.486 29.577 30.300 -0.395 0.000 1.116 77 R HN 0.903 nan 8.270 nan 0.000 0.524 78 Y N 2.691 122.914 120.300 -0.129 0.000 2.165 78 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 78 Y C 1.406 177.276 175.900 -0.050 0.000 1.155 78 Y CA 1.424 59.498 58.100 -0.044 0.000 1.164 78 Y CB 0.020 38.505 38.460 0.041 0.000 0.978 78 Y HN -0.038 nan 8.280 nan 0.000 0.513 79 D N -0.000 120.323 120.400 -0.128 0.000 2.123 79 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 79 D C 2.311 178.521 176.300 -0.150 0.000 0.992 79 D CA 1.559 55.437 54.000 -0.204 0.000 0.833 79 D CB -0.574 40.169 40.800 -0.096 0.000 0.954 79 D HN 0.464 nan 8.370 nan 0.000 0.455 80 A N 0.694 123.459 122.820 -0.092 0.000 1.877 80 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 80 A C 2.562 180.123 177.584 -0.039 0.000 1.186 80 A CA 1.351 53.362 52.037 -0.044 0.000 0.620 80 A CB -0.777 18.216 19.000 -0.012 0.000 0.822 80 A HN 0.148 nan 8.150 nan 0.000 0.443 81 V N -0.232 119.618 119.914 -0.107 0.000 2.407 81 V HA -0.226 3.893 4.120 -0.000 0.000 0.248 81 V C 2.657 178.661 176.094 -0.150 0.000 1.055 81 V CA 2.430 64.605 62.300 -0.207 0.000 1.049 81 V CB -1.364 30.265 31.823 -0.324 0.000 0.662 81 V HN 0.588 nan 8.190 nan 0.000 0.455 82 T N -0.745 113.705 114.554 -0.174 0.000 2.821 82 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 82 T C 1.952 176.584 174.700 -0.113 0.000 1.046 82 T CA 1.676 63.672 62.100 -0.173 0.000 1.139 82 T CB -0.183 68.493 68.868 -0.320 0.000 0.871 82 T HN 0.450 nan 8.240 nan 0.000 0.454 83 Q N 1.282 121.024 119.800 -0.096 0.000 2.119 83 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 83 Q C 1.736 177.708 176.000 -0.045 0.000 0.972 83 Q CA 1.438 57.209 55.803 -0.055 0.000 0.847 83 Q CB -0.364 28.353 28.738 -0.036 0.000 0.903 83 Q HN 0.339 nan 8.270 nan 0.000 0.433 84 D N -0.189 120.189 120.400 -0.037 0.000 2.117 84 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 84 D C 1.837 178.082 176.300 -0.090 0.000 0.987 84 D CA 0.968 54.943 54.000 -0.042 0.000 0.829 84 D CB -0.116 40.721 40.800 0.062 0.000 0.961 84 D HN 0.303 nan 8.370 nan 0.000 0.460 85 L N 0.671 121.842 121.223 -0.086 0.000 2.012 85 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 85 L C 2.526 179.363 176.870 -0.054 0.000 1.073 85 L CA 1.282 56.074 54.840 -0.079 0.000 0.748 85 L CB -0.314 41.707 42.059 -0.064 0.000 0.891 85 L HN -0.008 nan 8.230 nan 0.000 0.431 86 K N 0.051 120.425 120.400 -0.044 0.000 2.044 86 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 86 K C 1.732 178.326 176.600 -0.010 0.000 1.049 86 K CA 2.074 58.350 56.287 -0.019 0.000 0.927 86 K CB -0.093 32.398 32.500 -0.014 0.000 0.713 86 K HN 0.260 nan 8.250 nan 0.000 0.443 87 D N 0.628 121.002 120.400 -0.042 0.000 2.133 87 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 87 D C 1.505 177.773 176.300 -0.054 0.000 0.997 87 D CA 0.891 54.853 54.000 -0.064 0.000 0.840 87 D CB -0.030 40.565 40.800 -0.341 0.000 0.947 87 D HN 0.210 nan 8.370 nan 0.000 0.452 88 L N -0.386 120.782 121.223 -0.093 0.000 2.627 88 L HA 0.149 4.489 4.340 -0.000 0.000 0.233 88 L C 1.356 178.239 176.870 0.021 0.000 1.144 88 L CA 0.723 55.542 54.840 -0.035 0.000 0.892 88 L CB -0.634 41.386 42.059 -0.064 0.000 1.039 88 L HN 0.179 nan 8.230 nan 0.000 0.442 89 G N -0.003 108.811 108.800 0.024 0.000 2.132 89 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.234 89 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.234 89 G C 0.216 175.130 174.900 0.023 0.000 0.989 89 G CA -0.138 44.983 45.100 0.034 0.000 0.676 89 G HN 0.357 nan 8.290 nan 0.000 0.522 90 E N 0.372 120.577 120.200 0.009 0.000 2.202 90 E HA 0.483 4.833 4.350 -0.000 0.000 0.272 90 E C 0.333 176.943 176.600 0.015 0.000 0.951 90 E CA -0.579 55.828 56.400 0.012 0.000 0.813 90 E CB 1.408 31.105 29.700 -0.004 0.000 1.151 90 E HN 0.566 nan 8.360 nan 0.000 0.398 91 E N 1.604 121.822 120.200 0.030 0.000 2.345 91 E HA 0.261 4.611 4.350 -0.000 0.000 0.259 91 E C -2.208 174.422 176.600 0.049 0.000 1.117 91 E CA -1.706 54.712 56.400 0.030 0.000 0.913 91 E CB 0.173 29.891 29.700 0.031 0.000 1.057 91 E HN 0.091 nan 8.360 nan 0.000 0.432 92 P HA -0.128 nan 4.420 nan 0.000 0.264 92 P C -1.335 176.042 177.300 0.128 0.000 1.183 92 P CA 0.596 63.733 63.100 0.062 0.000 0.763 92 P CB 0.125 31.841 31.700 0.028 0.000 0.807 93 Y N 3.292 123.611 120.300 0.033 0.000 2.308 93 Y HA 0.378 4.929 4.550 0.000 0.000 0.329 93 Y C 0.399 176.356 175.900 0.094 0.000 1.111 93 Y CA -0.513 57.614 58.100 0.045 0.000 1.179 93 Y CB 1.114 39.585 38.460 0.020 0.000 1.201 93 Y HN 0.191 nan 8.280 nan 0.000 0.483 94 K N 6.535 126.607 120.400 -0.547 0.000 2.376 94 K HA 0.315 4.635 4.320 -0.000 0.000 0.257 94 K C -1.334 174.971 176.600 -0.492 0.000 0.939 94 K CA -0.682 55.404 56.287 -0.335 0.000 0.809 94 K CB 0.643 33.038 32.500 -0.175 0.000 1.121 94 K HN 0.550 nan 8.250 nan 0.000 0.425 95 F N 3.396 123.161 119.950 -0.307 0.000 2.602 95 F HA -0.016 4.511 4.527 -0.000 0.000 0.367 95 F C 0.695 176.414 175.800 -0.135 0.000 1.126 95 F CA 0.334 58.245 58.000 -0.148 0.000 1.321 95 F CB 0.832 39.859 39.000 0.046 0.000 1.094 95 F HN 0.770 nan 8.300 nan 0.000 0.594 96 D N 2.510 122.597 120.400 -0.522 0.000 2.234 96 D HA -0.058 4.581 4.640 -0.000 0.000 0.205 96 D C 0.303 176.293 176.300 -0.517 0.000 0.962 96 D CA 1.336 55.062 54.000 -0.456 0.000 0.855 96 D CB 0.161 40.737 40.800 -0.374 0.000 0.951 96 D HN 0.385 nan 8.370 nan 0.000 0.500 97 K N 0.563 120.379 120.400 -0.972 0.000 2.211 97 K HA 0.294 4.614 4.320 -0.000 0.000 0.237 97 K C 0.031 176.579 176.600 -0.086 0.000 1.002 97 K CA -0.716 55.279 56.287 -0.487 0.000 0.885 97 K CB 1.379 33.620 32.500 -0.432 0.000 1.136 97 K HN -0.083 nan 8.250 nan 0.000 0.448 98 E N 1.364 121.584 120.200 0.034 0.000 2.414 98 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 98 E C -0.646 176.086 176.600 0.221 0.000 1.000 98 E CA -0.059 56.394 56.400 0.089 0.000 0.914 98 E CB 0.545 30.262 29.700 0.028 0.000 0.948 98 E HN 0.259 nan 8.360 nan 0.000 0.444 99 L N 5.705 127.022 121.223 0.157 0.000 2.334 99 L HA 0.341 4.680 4.340 -0.000 0.000 0.277 99 L C -1.923 174.881 176.870 -0.110 0.000 1.075 99 L CA -2.125 52.771 54.840 0.094 0.000 0.804 99 L CB 1.052 43.153 42.059 0.071 0.000 1.174 99 L HN 0.476 nan 8.230 nan 0.000 0.438 100 P HA -0.031 nan 4.420 nan 0.000 0.267 100 P C -1.345 175.727 177.300 -0.380 0.000 1.200 100 P CA 0.302 63.143 63.100 -0.431 0.000 0.772 100 P CB 0.182 31.405 31.700 -0.793 0.000 0.855 101 Y N 0.772 120.772 120.300 -0.500 0.000 2.544 101 Y HA 0.285 4.835 4.550 -0.000 0.000 0.347 101 Y C -0.010 175.678 175.900 -0.353 0.000 1.089 101 Y CA -0.849 56.903 58.100 -0.580 0.000 1.230 101 Y CB 0.546 38.667 38.460 -0.565 0.000 1.101 101 Y HN 0.241 nan 8.280 nan 0.000 0.641 102 E N 2.614 122.575 120.200 -0.397 0.000 2.349 102 E HA 0.788 5.138 4.350 -0.000 0.000 0.262 102 E C -0.971 175.518 176.600 -0.184 0.000 1.088 102 E CA 0.041 56.220 56.400 -0.368 0.000 0.899 102 E CB 1.247 30.485 29.700 -0.769 0.000 1.044 102 E HN 0.602 nan 8.360 nan 0.000 0.420 103 A N 1.320 124.065 122.820 -0.125 0.000 2.569 103 A HA 0.817 5.136 4.320 -0.000 0.000 0.290 103 A C 0.401 177.955 177.584 -0.051 0.000 1.136 103 A CA -0.169 51.819 52.037 -0.081 0.000 0.710 103 A CB 0.764 19.745 19.000 -0.032 0.000 1.303 103 A HN 1.077 nan 8.150 nan 0.000 0.413 104 G N 0.721 109.494 108.800 -0.044 0.000 2.566 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.280 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.280 104 G C 0.647 175.544 174.900 -0.006 0.000 1.225 104 G CA 0.597 45.683 45.100 -0.023 0.000 0.966 104 G HN 0.964 nan 8.290 nan 0.000 0.560 105 N N 0.578 119.283 118.700 0.010 0.000 2.120 105 N HA -0.067 4.672 4.740 -0.000 0.000 0.188 105 N C 2.209 177.771 175.510 0.087 0.000 1.024 105 N CA 1.696 54.766 53.050 0.033 0.000 0.852 105 N CB -0.317 38.180 38.487 0.017 0.000 1.003 105 N HN 0.661 nan 8.380 nan 0.000 0.424 106 K N 0.877 121.334 120.400 0.095 0.000 2.097 106 K HA 0.007 4.327 4.320 -0.000 0.000 0.206 106 K C 2.011 178.750 176.600 0.233 0.000 1.049 106 K CA 1.110 57.501 56.287 0.173 0.000 0.933 106 K CB -0.091 32.508 32.500 0.166 0.000 0.717 106 K HN 0.130 nan 8.250 nan 0.000 0.442 107 A N 1.272 124.144 122.820 0.087 0.000 2.019 107 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 107 A C 2.020 179.662 177.584 0.097 0.000 1.164 107 A CA 1.125 53.172 52.037 0.015 0.000 0.644 107 A CB -0.552 18.355 19.000 -0.155 0.000 0.805 107 A HN 0.187 nan 8.150 nan 0.000 0.449 108 I N -0.275 120.362 120.570 0.112 0.000 2.286 108 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 108 I C 2.677 178.933 176.117 0.232 0.000 1.115 108 I CA 1.080 62.470 61.300 0.151 0.000 1.392 108 I CB -0.628 37.472 38.000 0.166 0.000 1.065 108 I HN 0.377 nan 8.210 nan 0.000 0.418 109 G N 0.304 109.256 108.800 0.253 0.000 2.440 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 109 G C 1.220 176.259 174.900 0.231 0.000 1.154 109 G CA 0.472 45.715 45.100 0.239 0.000 0.767 109 G HN 0.335 nan 8.290 nan 0.000 0.552 110 W N 0.137 121.465 121.300 0.047 0.000 2.358 110 W HA 0.083 4.744 4.660 0.001 0.000 0.303 110 W C 2.382 178.882 176.519 -0.032 0.000 1.208 110 W CA 0.647 57.985 57.345 -0.010 0.000 1.274 110 W CB -0.883 28.520 29.460 -0.093 0.000 1.138 110 W HN 0.196 nan 8.180 nan 0.000 0.515 111 L N -0.352 120.977 121.223 0.177 0.000 2.017 111 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 111 L C 2.427 179.415 176.870 0.197 0.000 1.073 111 L CA 1.946 56.816 54.840 0.050 0.000 0.745 111 L CB -1.635 40.422 42.059 -0.005 0.000 0.894 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 Y N -0.616 119.797 120.300 0.188 0.000 2.114 112 Y HA -0.368 4.181 4.550 -0.001 0.000 0.282 112 Y C 2.782 178.778 175.900 0.160 0.000 1.165 112 Y CA 2.051 60.302 58.100 0.251 0.000 1.148 112 Y CB -1.086 37.453 38.460 0.131 0.000 0.972 112 Y HN 0.421 nan 8.280 nan 0.000 0.504 113 C N 0.627 119.836 119.300 -0.151 0.000 2.436 113 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 113 C C 3.000 177.876 174.990 -0.191 0.000 1.241 113 C CA 1.694 60.454 59.018 -0.430 0.000 1.721 113 C CB -1.838 25.581 27.740 -0.535 0.000 2.043 113 C HN 0.742 nan 8.230 nan 0.000 0.472 114 A N -0.336 122.545 122.820 0.102 0.000 1.933 114 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 114 A C 2.030 179.733 177.584 0.199 0.000 1.175 114 A CA 2.132 54.340 52.037 0.286 0.000 0.628 114 A CB -0.725 18.479 19.000 0.339 0.000 0.814 114 A HN 0.682 nan 8.150 nan 0.000 0.444 115 E N -0.073 120.184 120.200 0.095 0.000 2.107 115 E HA 0.005 4.354 4.350 -0.000 0.000 0.191 115 E C 1.990 178.567 176.600 -0.038 0.000 0.982 115 E CA 1.229 57.633 56.400 0.007 0.000 0.809 115 E CB -0.732 28.688 29.700 -0.466 0.000 0.756 115 E HN 0.402 nan 8.360 nan 0.000 0.459 116 G N -0.021 108.664 108.800 -0.192 0.000 2.448 116 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 116 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 116 G C 1.692 176.362 174.900 -0.384 0.000 1.127 116 G CA 1.286 46.001 45.100 -0.642 0.000 0.766 116 G HN 0.428 nan 8.290 nan 0.000 0.552 117 S N 0.993 116.591 115.700 -0.169 0.000 2.419 117 S HA -0.108 4.362 4.470 -0.000 0.000 0.233 117 S C 2.052 176.662 174.600 0.016 0.000 1.016 117 S CA 1.352 59.520 58.200 -0.054 0.000 0.974 117 S CB -0.289 62.899 63.200 -0.020 0.000 0.786 117 S HN 0.351 nan 8.310 nan 0.000 0.492 118 N N 1.663 120.378 118.700 0.027 0.000 2.207 118 N HA 0.104 4.844 4.740 -0.000 0.000 0.182 118 N C 1.813 177.321 175.510 -0.004 0.000 1.020 118 N CA 0.901 53.989 53.050 0.063 0.000 0.858 118 N CB -0.690 37.873 38.487 0.126 0.000 0.991 118 N HN 0.346 nan 8.380 nan 0.000 0.427 119 L N 0.869 122.016 121.223 -0.125 0.000 1.997 119 L HA -0.151 4.188 4.340 -0.000 0.000 0.216 119 L C 1.593 178.370 176.870 -0.156 0.000 1.074 119 L CA 1.946 56.644 54.840 -0.236 0.000 0.763 119 L CB -0.771 40.840 42.059 -0.745 0.000 0.890 119 L HN 0.196 nan 8.230 nan 0.000 0.434 120 G N -2.083 106.624 108.800 -0.154 0.000 3.233 120 G HA2 0.193 4.153 3.960 -0.000 0.000 0.227 120 G HA3 0.193 4.153 3.960 -0.000 0.000 0.227 120 G C 1.162 176.104 174.900 0.069 0.000 1.175 120 G CA 0.406 45.476 45.100 -0.050 0.000 0.781 120 G HN 0.539 nan 8.290 nan 0.000 0.542 121 A N 0.311 123.182 122.820 0.084 0.000 2.238 121 A HA 0.555 4.875 4.320 -0.000 0.000 0.208 121 A C 2.461 180.165 177.584 0.199 0.000 1.177 121 A CA 1.194 53.326 52.037 0.158 0.000 0.804 121 A CB -0.160 18.911 19.000 0.118 0.000 0.823 121 A HN 0.485 nan 8.150 nan 0.000 0.482 122 A N -0.377 122.548 122.820 0.175 0.000 1.908 122 A HA -0.112 4.207 4.320 -0.000 0.000 0.218 122 A C 1.910 179.655 177.584 0.268 0.000 1.181 122 A CA 1.601 53.768 52.037 0.217 0.000 0.627 122 A CB -0.679 18.418 19.000 0.162 0.000 0.818 122 A HN 0.729 nan 8.150 nan 0.000 0.445 123 F N 0.469 120.501 119.950 0.137 0.000 2.102 123 F HA -0.120 4.405 4.527 -0.003 0.000 0.298 123 F C 1.901 177.822 175.800 0.202 0.000 1.105 123 F CA 1.745 59.836 58.000 0.151 0.000 1.239 123 F CB -0.208 38.860 39.000 0.113 0.000 0.991 123 F HN 0.140 nan 8.300 nan 0.000 0.474 124 L N -1.050 120.405 121.223 0.386 0.000 2.046 124 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 124 L C 2.386 179.409 176.870 0.254 0.000 1.077 124 L CA 1.168 56.227 54.840 0.365 0.000 0.747 124 L CB -0.885 41.465 42.059 0.486 0.000 0.896 124 L HN 0.192 nan 8.230 nan 0.000 0.432 125 F N 1.233 121.229 119.950 0.077 0.000 2.134 125 F HA -0.250 4.276 4.527 -0.001 0.000 0.299 125 F C 2.619 178.355 175.800 -0.107 0.000 1.097 125 F CA 1.761 59.770 58.000 0.015 0.000 1.264 125 F CB -0.317 38.692 39.000 0.015 0.000 1.001 125 F HN -0.052 nan 8.300 nan 0.000 0.479 126 K N -0.936 119.368 120.400 -0.161 0.000 2.063 126 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 126 K C 1.915 178.121 176.600 -0.657 0.000 1.048 126 K CA 2.176 58.206 56.287 -0.428 0.000 0.928 126 K CB -0.455 31.806 32.500 -0.398 0.000 0.713 126 K HN 0.366 nan 8.250 nan 0.000 0.442 127 H N -0.564 118.076 119.070 -0.718 0.000 2.470 127 H HA 0.109 4.664 4.556 -0.003 0.000 0.289 127 H C 1.816 176.538 175.328 -1.011 0.000 1.033 127 H CA 1.117 56.550 56.048 -1.025 0.000 1.331 127 H CB 0.125 28.974 29.762 -1.522 0.000 1.414 127 H HN 0.395 nan 8.280 nan 0.000 0.545 128 A N 0.639 123.132 122.820 -0.546 0.000 1.933 128 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 128 A C 2.076 179.502 177.584 -0.263 0.000 1.175 128 A CA 1.480 53.430 52.037 -0.145 0.000 0.628 128 A CB -0.354 18.775 19.000 0.216 0.000 0.814 128 A HN 0.456 nan 8.150 nan 0.000 0.444 129 Q N -0.286 119.276 119.800 -0.398 0.000 2.226 129 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 129 Q C 1.803 177.592 176.000 -0.352 0.000 0.975 129 Q CA 1.445 57.010 55.803 -0.396 0.000 0.866 129 Q CB -0.156 28.287 28.738 -0.493 0.000 0.915 129 Q HN 0.640 nan 8.270 nan 0.000 0.440 130 K N 0.302 120.470 120.400 -0.387 0.000 2.211 130 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 130 K C 1.570 177.989 176.600 -0.301 0.000 1.050 130 K CA 0.735 56.828 56.287 -0.324 0.000 0.945 130 K CB 0.070 32.371 32.500 -0.330 0.000 0.732 130 K HN 0.252 nan 8.250 nan 0.000 0.451 131 L N 0.771 121.770 121.223 -0.374 0.000 2.591 131 L HA -0.003 4.337 4.340 -0.000 0.000 0.228 131 L C -0.353 176.109 176.870 -0.680 0.000 1.133 131 L CA 0.138 54.663 54.840 -0.526 0.000 0.880 131 L CB -0.164 41.482 42.059 -0.688 0.000 1.033 131 L HN 0.209 nan 8.230 nan 0.000 0.450 132 D N -1.797 118.347 120.400 -0.428 0.000 3.070 132 D HA -0.222 4.418 4.640 -0.000 0.000 0.210 132 D C -0.225 175.995 176.300 -0.133 0.000 1.103 132 D CA 0.966 54.805 54.000 -0.269 0.000 0.980 132 D CB -1.475 39.197 40.800 -0.214 0.000 1.100 132 D HN 0.353 nan 8.370 nan 0.000 0.423 133 Y N 1.029 121.281 120.300 -0.080 0.000 2.350 133 Y HA 0.356 4.906 4.550 -0.001 0.000 0.340 133 Y C 1.405 177.277 175.900 -0.048 0.000 1.006 133 Y CA -0.936 57.149 58.100 -0.025 0.000 1.166 133 Y CB 0.764 39.157 38.460 -0.111 0.000 1.168 133 Y HN 0.021 nan 8.280 nan 0.000 0.502 134 N N -0.022 118.806 118.700 0.214 0.000 3.201 134 N HA 0.386 5.126 4.740 -0.000 0.000 0.344 134 N C 0.952 176.664 175.510 0.338 0.000 1.465 134 N CA -0.603 52.540 53.050 0.155 0.000 0.731 134 N CB 0.127 38.662 38.487 0.081 0.000 1.677 134 N HN 0.446 nan 8.380 nan 0.000 0.631 135 G N -1.514 107.531 108.800 0.408 0.000 2.625 135 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.214 135 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.214 135 G C 0.312 175.315 174.900 0.170 0.000 1.132 135 G CA 0.427 45.702 45.100 0.291 0.000 0.782 135 G HN 0.563 nan 8.290 nan 0.000 0.538 136 E N -0.742 119.566 120.200 0.181 0.000 2.511 136 E HA 0.116 4.466 4.350 -0.000 0.000 0.209 136 E C -0.454 176.279 176.600 0.221 0.000 0.986 136 E CA -0.125 56.367 56.400 0.152 0.000 0.974 136 E CB 0.697 30.469 29.700 0.118 0.000 1.030 136 E HN 0.539 nan 8.360 nan 0.000 0.490 137 H N -1.139 118.003 119.070 0.120 0.000 3.235 137 H HA 0.380 4.936 4.556 -0.001 0.000 0.324 137 H C 0.671 176.089 175.328 0.150 0.000 1.059 137 H CA 0.555 56.675 56.048 0.119 0.000 1.497 137 H CB 0.772 30.608 29.762 0.123 0.000 1.986 137 H HN 0.117 nan 8.280 nan 0.000 0.444 138 G N 3.226 111.864 108.800 -0.270 0.000 2.377 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.250 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.250 138 G C 0.778 175.753 174.900 0.124 0.000 1.039 138 G CA 0.299 45.243 45.100 -0.261 0.000 0.625 138 G HN 1.427 nan 8.290 nan 0.000 0.526 139 A N -0.262 122.698 122.820 0.234 0.000 2.616 139 A HA 0.644 4.964 4.320 -0.000 0.000 0.294 139 A C 1.538 179.270 177.584 0.247 0.000 1.091 139 A CA 0.936 53.178 52.037 0.342 0.000 0.971 139 A CB 0.065 19.340 19.000 0.458 0.000 1.222 139 A HN 0.383 nan 8.150 nan 0.000 0.521 140 R N 0.348 120.955 120.500 0.178 0.000 2.103 140 R HA -0.188 4.151 4.340 -0.000 0.000 0.242 140 R C 2.011 178.327 176.300 0.025 0.000 1.142 140 R CA 1.842 57.998 56.100 0.092 0.000 0.960 140 R CB -0.613 29.734 30.300 0.078 0.000 0.858 140 R HN 0.867 nan 8.270 nan 0.000 0.439 141 H N 0.432 119.510 119.070 0.014 0.000 2.521 141 H HA -0.005 4.551 4.556 -0.000 0.000 0.286 141 H C 1.457 176.775 175.328 -0.017 0.000 1.034 141 H CA 0.942 56.965 56.048 -0.041 0.000 1.278 141 H CB 0.013 29.730 29.762 -0.075 0.000 1.386 141 H HN 0.252 nan 8.280 nan 0.000 0.567 142 L N 0.714 121.683 121.223 -0.424 0.000 2.616 142 L HA 0.356 4.696 4.340 -0.000 0.000 0.229 142 L C 1.362 177.871 176.870 -0.602 0.000 1.110 142 L CA 0.001 54.644 54.840 -0.328 0.000 0.884 142 L CB 0.145 42.169 42.059 -0.059 0.000 1.115 142 L HN 0.176 nan 8.230 nan 0.000 0.481 143 A N 1.299 123.683 122.820 -0.726 0.000 2.425 143 A HA 0.371 4.691 4.320 -0.000 0.000 0.242 143 A C -2.147 175.121 177.584 -0.528 0.000 1.077 143 A CA -0.843 50.574 52.037 -1.034 0.000 0.781 143 A CB -0.519 18.165 19.000 -0.527 0.000 1.020 143 A HN -0.057 nan 8.150 nan 0.000 0.494 144 P HA 0.061 nan 4.420 nan 0.000 0.271 144 P C -0.191 177.065 177.300 -0.073 0.000 1.218 144 P CA -0.061 62.946 63.100 -0.155 0.000 0.780 144 P CB 0.270 31.925 31.700 -0.075 0.000 0.901 145 H N 4.070 123.094 119.070 -0.076 0.000 3.001 145 H HA -0.005 4.551 4.556 -0.001 0.000 0.334 145 H C -1.371 173.908 175.328 -0.082 0.000 1.034 145 H CA -0.846 55.131 56.048 -0.119 0.000 1.420 145 H CB 0.294 29.938 29.762 -0.196 0.000 1.405 145 H HN 0.213 nan 8.280 nan 0.000 0.593 146 P HA -0.129 nan 4.420 nan 0.000 0.220 146 P C 0.428 177.806 177.300 0.129 0.000 1.144 146 P CA 1.305 64.382 63.100 -0.037 0.000 0.800 146 P CB 0.329 31.944 31.700 -0.141 0.000 0.772 147 D N -1.531 119.081 120.400 0.353 0.000 2.339 147 D HA 0.258 4.898 4.640 -0.000 0.000 0.217 147 D C 1.011 177.400 176.300 0.149 0.000 1.050 147 D CA 0.687 54.812 54.000 0.209 0.000 0.856 147 D CB 0.002 40.900 40.800 0.163 0.000 0.922 147 D HN 0.090 nan 8.370 nan 0.000 0.518 148 G N 0.842 109.741 108.800 0.166 0.000 2.911 148 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.686 148 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.686 148 G C 0.531 175.528 174.900 0.161 0.000 1.136 148 G CA -0.698 44.480 45.100 0.130 0.000 0.764 148 G HN 0.069 nan 8.290 nan 0.000 0.626 149 R N 1.100 121.686 120.500 0.144 0.000 2.083 149 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 149 R C 2.921 179.340 176.300 0.198 0.000 1.137 149 R CA 2.136 58.337 56.100 0.168 0.000 0.951 149 R CB -0.283 30.075 30.300 0.098 0.000 0.851 149 R HN 0.791 nan 8.270 nan 0.000 0.434 150 G N 1.239 110.135 108.800 0.159 0.000 2.394 150 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 150 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 150 G C 1.324 176.339 174.900 0.191 0.000 1.165 150 G CA 0.212 45.424 45.100 0.186 0.000 0.784 150 G HN 0.065 nan 8.290 nan 0.000 0.535 151 K N 0.329 120.815 120.400 0.142 0.000 2.044 151 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 151 K C 2.136 178.808 176.600 0.120 0.000 1.049 151 K CA 1.633 57.985 56.287 0.109 0.000 0.927 151 K CB -0.652 31.900 32.500 0.087 0.000 0.713 151 K HN 0.466 nan 8.250 nan 0.000 0.443 152 H N -0.201 118.870 119.070 0.001 0.000 2.321 152 H HA -0.145 4.411 4.556 -0.001 0.000 0.300 152 H C 1.886 177.286 175.328 0.120 0.000 1.087 152 H CA 2.081 58.087 56.048 -0.070 0.000 1.319 152 H CB -0.392 29.203 29.762 -0.279 0.000 1.379 152 H HN 0.380 nan 8.280 nan 0.000 0.501 153 W N 1.958 123.199 121.300 -0.097 0.000 2.355 153 W HA -0.190 4.470 4.660 0.001 0.000 0.309 153 W C 1.928 178.462 176.519 0.024 0.000 1.206 153 W CA 1.476 58.779 57.345 -0.071 0.000 1.284 153 W CB -0.155 29.296 29.460 -0.016 0.000 1.145 153 W HN 0.220 nan 8.180 nan 0.000 0.502 154 R N 0.314 120.797 120.500 -0.028 0.000 2.105 154 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 154 R C 2.508 178.692 176.300 -0.194 0.000 1.135 154 R CA 1.730 57.749 56.100 -0.136 0.000 0.967 154 R CB -0.925 29.373 30.300 -0.003 0.000 0.861 154 R HN 0.165 nan 8.270 nan 0.000 0.442 155 A N 1.019 123.764 122.820 -0.126 0.000 1.877 155 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 155 A C 1.977 179.419 177.584 -0.237 0.000 1.186 155 A CA 1.143 53.080 52.037 -0.166 0.000 0.620 155 A CB -0.681 18.300 19.000 -0.031 0.000 0.822 155 A HN 0.334 nan 8.150 nan 0.000 0.443 156 F N 0.836 120.605 119.950 -0.303 0.000 2.095 156 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 156 F C 2.290 177.877 175.800 -0.355 0.000 1.104 156 F CA 1.963 59.811 58.000 -0.254 0.000 1.232 156 F CB -0.403 38.378 39.000 -0.365 0.000 0.987 156 F HN 0.026 nan 8.300 nan 0.000 0.475 157 V N 0.606 120.211 119.914 -0.516 0.000 2.380 157 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 157 V C 2.429 178.302 176.094 -0.367 0.000 1.063 157 V CA 2.163 64.135 62.300 -0.546 0.000 1.055 157 V CB -0.650 30.814 31.823 -0.598 0.000 0.657 157 V HN 0.340 nan 8.190 nan 0.000 0.455 158 E N -0.340 119.647 120.200 -0.354 0.000 2.051 158 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 158 E C 2.087 178.525 176.600 -0.270 0.000 0.991 158 E CA 1.775 57.993 56.400 -0.303 0.000 0.799 158 E CB -0.434 29.052 29.700 -0.357 0.000 0.748 158 E HN 0.782 nan 8.360 nan 0.000 0.449 159 H N 0.619 119.544 119.070 -0.242 0.000 2.387 159 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 159 H C 2.380 177.549 175.328 -0.266 0.000 1.090 159 H CA 0.910 56.811 56.048 -0.245 0.000 1.332 159 H CB -0.020 29.572 29.762 -0.284 0.000 1.386 159 H HN 0.026 nan 8.280 nan 0.000 0.516 160 L N 0.334 121.397 121.223 -0.268 0.000 2.017 160 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 160 L C 1.852 178.767 176.870 0.075 0.000 1.073 160 L CA 1.618 56.369 54.840 -0.148 0.000 0.745 160 L CB -0.416 41.492 42.059 -0.252 0.000 0.894 160 L HN 0.404 nan 8.230 nan 0.000 0.432 161 N N -0.231 118.483 118.700 0.023 0.000 2.166 161 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 161 N C 1.718 177.227 175.510 -0.001 0.000 1.019 161 N CA 1.000 54.091 53.050 0.069 0.000 0.856 161 N CB -0.150 38.337 38.487 -0.000 0.000 0.993 161 N HN 0.307 nan 8.380 nan 0.000 0.426 162 A N 0.745 123.547 122.820 -0.030 0.000 2.168 162 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 162 A C 1.901 179.460 177.584 -0.042 0.000 1.152 162 A CA 0.489 52.506 52.037 -0.032 0.000 0.716 162 A CB -0.469 18.522 19.000 -0.015 0.000 0.794 162 A HN 0.207 nan 8.150 nan 0.000 0.465 163 L N -0.967 120.224 121.223 -0.053 0.000 2.265 163 L HA -0.146 4.194 4.340 -0.000 0.000 0.215 163 L C 0.361 177.163 176.870 -0.114 0.000 1.117 163 L CA 0.429 55.220 54.840 -0.081 0.000 0.782 163 L CB -0.706 41.298 42.059 -0.092 0.000 0.914 163 L HN 0.419 nan 8.230 nan 0.000 0.441 164 N N 0.820 119.444 118.700 -0.126 0.000 2.725 164 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 164 N C -0.172 175.226 175.510 -0.186 0.000 1.031 164 N CA 0.616 53.584 53.050 -0.136 0.000 0.720 164 N CB -1.229 37.206 38.487 -0.087 0.000 0.930 164 N HN 0.274 nan 8.380 nan 0.000 0.543 165 L N 0.516 121.553 121.223 -0.310 0.000 2.485 165 L HA 0.021 4.361 4.340 -0.000 0.000 0.275 165 L C 1.712 178.420 176.870 -0.270 0.000 1.207 165 L CA 0.340 54.976 54.840 -0.341 0.000 0.855 165 L CB 0.223 41.922 42.059 -0.602 0.000 1.114 165 L HN 0.283 nan 8.230 nan 0.000 0.485 166 T N -0.326 114.117 114.554 -0.185 0.000 2.813 166 T HA 0.135 4.484 4.350 -0.000 0.000 0.297 166 T C -1.808 172.809 174.700 -0.139 0.000 1.036 166 T CA -1.509 60.512 62.100 -0.131 0.000 1.044 166 T CB 0.876 69.690 68.868 -0.089 0.000 0.993 166 T HN 0.386 nan 8.240 nan 0.000 0.535 167 P HA -0.068 nan 4.420 nan 0.000 0.218 167 P C 1.162 178.433 177.300 -0.048 0.000 1.148 167 P CA 1.034 64.096 63.100 -0.063 0.000 0.822 167 P CB 0.010 31.690 31.700 -0.033 0.000 0.784 168 E N -0.049 120.123 120.200 -0.047 0.000 2.077 168 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 168 E C 2.146 178.726 176.600 -0.034 0.000 0.989 168 E CA 1.566 57.948 56.400 -0.030 0.000 0.800 168 E CB -1.267 28.416 29.700 -0.028 0.000 0.746 168 E HN 0.179 nan 8.360 nan 0.000 0.452 169 A N 0.929 123.707 122.820 -0.069 0.000 1.968 169 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 169 A C 1.952 179.489 177.584 -0.078 0.000 1.169 169 A CA 1.119 53.111 52.037 -0.075 0.000 0.638 169 A CB -0.307 18.623 19.000 -0.116 0.000 0.812 169 A HN 0.162 nan 8.150 nan 0.000 0.446 170 E N -0.045 120.079 120.200 -0.127 0.000 2.077 170 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 170 E C 2.336 179.003 176.600 0.112 0.000 0.989 170 E CA 0.964 57.338 56.400 -0.043 0.000 0.800 170 E CB -0.284 29.393 29.700 -0.037 0.000 0.746 170 E HN 0.617 nan 8.360 nan 0.000 0.452 171 A N 1.556 124.410 122.820 0.056 0.000 1.908 171 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 171 A C 1.922 179.552 177.584 0.077 0.000 1.181 171 A CA 1.742 53.818 52.037 0.065 0.000 0.627 171 A CB -0.481 18.542 19.000 0.038 0.000 0.818 171 A HN 0.213 nan 8.150 nan 0.000 0.445 172 E N -0.327 119.913 120.200 0.066 0.000 2.072 172 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 172 E C 2.351 179.020 176.600 0.115 0.000 0.985 172 E CA 0.854 57.300 56.400 0.077 0.000 0.801 172 E CB -0.313 29.419 29.700 0.053 0.000 0.750 172 E HN 0.621 nan 8.360 nan 0.000 0.452 173 A N 1.385 124.289 122.820 0.139 0.000 1.877 173 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 173 A C 2.208 179.895 177.584 0.172 0.000 1.186 173 A CA 1.189 53.348 52.037 0.203 0.000 0.620 173 A CB -0.643 18.562 19.000 0.342 0.000 0.822 173 A HN 0.133 nan 8.150 nan 0.000 0.443 174 I N -0.821 119.840 120.570 0.151 0.000 2.226 174 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 174 I C 2.744 178.920 176.117 0.097 0.000 1.100 174 I CA 1.766 63.118 61.300 0.086 0.000 1.374 174 I CB -0.271 37.773 38.000 0.073 0.000 1.057 174 I HN 0.406 nan 8.210 nan 0.000 0.413 175 Q N 1.325 121.187 119.800 0.104 0.000 2.096 175 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 175 Q C 2.131 178.208 176.000 0.129 0.000 0.982 175 Q CA 2.216 58.083 55.803 0.108 0.000 0.850 175 Q CB -0.825 27.973 28.738 0.101 0.000 0.901 175 Q HN 0.484 nan 8.270 nan 0.000 0.422 176 G N 0.018 108.916 108.800 0.164 0.000 2.491 176 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 176 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 176 G C 1.504 176.409 174.900 0.008 0.000 1.180 176 G CA 1.386 46.626 45.100 0.232 0.000 0.774 176 G HN 0.570 nan 8.290 nan 0.000 0.562 177 A N 0.654 123.495 122.820 0.034 0.000 1.908 177 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 177 A C 2.454 180.058 177.584 0.033 0.000 1.181 177 A CA 1.767 53.797 52.037 -0.012 0.000 0.627 177 A CB -0.417 18.688 19.000 0.174 0.000 0.818 177 A HN 0.389 nan 8.150 nan 0.000 0.445 178 R N -0.376 120.196 120.500 0.120 0.000 2.091 178 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 178 R C 2.113 178.469 176.300 0.092 0.000 1.136 178 R CA 1.717 57.915 56.100 0.164 0.000 0.959 178 R CB -0.356 30.017 30.300 0.121 0.000 0.856 178 R HN 0.691 nan 8.270 nan 0.000 0.437 179 E N 0.301 120.514 120.200 0.022 0.000 2.150 179 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 179 E C 2.011 178.466 176.600 -0.241 0.000 0.985 179 E CA 0.970 57.386 56.400 0.026 0.000 0.814 179 E CB -0.052 29.766 29.700 0.197 0.000 0.752 179 E HN 0.363 nan 8.360 nan 0.000 0.466 180 A N 0.787 123.123 122.820 -0.806 0.000 1.873 180 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 180 A C 1.908 179.266 177.584 -0.376 0.000 1.186 180 A CA 1.042 52.322 52.037 -1.261 0.000 0.616 180 A CB -0.784 17.391 19.000 -1.374 0.000 0.823 180 A HN 0.191 nan 8.150 nan 0.000 0.442 181 F N 0.130 119.957 119.950 -0.206 0.000 2.134 181 F HA -0.134 4.394 4.527 0.001 0.000 0.299 181 F C 2.826 178.609 175.800 -0.029 0.000 1.097 181 F CA 0.895 58.822 58.000 -0.123 0.000 1.264 181 F CB -0.172 38.767 39.000 -0.103 0.000 1.001 181 F HN 0.282 nan 8.300 nan 0.000 0.479 182 A N -0.153 122.778 122.820 0.186 0.000 1.902 182 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 182 A C 1.987 179.687 177.584 0.194 0.000 1.181 182 A CA 1.391 53.526 52.037 0.164 0.000 0.623 182 A CB -1.275 17.817 19.000 0.153 0.000 0.818 182 A HN 0.425 nan 8.150 nan 0.000 0.443 183 F N -0.807 119.193 119.950 0.084 0.000 2.134 183 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 183 F C 2.063 177.940 175.800 0.128 0.000 1.097 183 F CA 1.703 59.788 58.000 0.141 0.000 1.264 183 F CB -0.711 38.436 39.000 0.246 0.000 1.001 183 F HN 0.374 nan 8.300 nan 0.000 0.479 184 Y N 1.346 121.585 120.300 -0.101 0.000 2.114 184 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 184 Y C 2.385 178.154 175.900 -0.217 0.000 1.165 184 Y CA 2.454 60.401 58.100 -0.255 0.000 1.148 184 Y CB -0.362 37.899 38.460 -0.332 0.000 0.972 184 Y HN 0.044 nan 8.280 nan 0.000 0.504 185 K N -0.992 119.431 120.400 0.039 0.000 2.103 185 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 185 K C 1.988 178.548 176.600 -0.067 0.000 1.052 185 K CA 1.276 57.561 56.287 -0.003 0.000 0.945 185 K CB -0.345 32.182 32.500 0.045 0.000 0.722 185 K HN 0.182 nan 8.250 nan 0.000 0.443 186 V N 1.359 121.231 119.914 -0.069 0.000 2.287 186 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 186 V C 2.323 178.353 176.094 -0.107 0.000 1.053 186 V CA 1.638 63.916 62.300 -0.037 0.000 1.027 186 V CB -0.390 31.464 31.823 0.052 0.000 0.646 186 V HN 0.072 nan 8.190 nan 0.000 0.447 187 V N -0.299 119.402 119.914 -0.355 0.000 2.343 187 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 187 V C 2.296 178.278 176.094 -0.186 0.000 1.051 187 V CA 2.247 64.330 62.300 -0.362 0.000 1.036 187 V CB -0.584 30.780 31.823 -0.765 0.000 0.654 187 V HN 0.544 nan 8.190 nan 0.000 0.451 188 L N -0.091 120.991 121.223 -0.235 0.000 2.012 188 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 188 L C 2.873 179.809 176.870 0.109 0.000 1.073 188 L CA 1.851 56.662 54.840 -0.049 0.000 0.748 188 L CB -0.255 41.729 42.059 -0.124 0.000 0.891 188 L HN 0.218 nan 8.230 nan 0.000 0.431 189 R N -0.245 120.278 120.500 0.039 0.000 2.073 189 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 189 R C 2.178 178.535 176.300 0.095 0.000 1.134 189 R CA 1.907 58.051 56.100 0.074 0.000 0.952 189 R CB -0.392 29.934 30.300 0.044 0.000 0.850 189 R HN 0.521 nan 8.270 nan 0.000 0.433 190 E N -0.261 119.991 120.200 0.087 0.000 2.077 190 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 190 E C 1.919 178.567 176.600 0.079 0.000 0.989 190 E CA 1.659 58.118 56.400 0.099 0.000 0.800 190 E CB -0.054 29.742 29.700 0.160 0.000 0.746 190 E HN 0.334 nan 8.360 nan 0.000 0.452 191 T N 0.504 115.095 114.554 0.063 0.000 2.777 191 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 191 T C 1.241 175.840 174.700 -0.169 0.000 1.040 191 T CA 0.957 63.018 62.100 -0.064 0.000 1.141 191 T CB -0.206 68.580 68.868 -0.136 0.000 0.868 191 T HN 0.079 nan 8.240 nan 0.000 0.444 192 F N 0.837 120.770 119.950 -0.029 0.000 2.732 192 F HA 0.384 4.912 4.527 0.001 0.000 0.303 192 F C 1.708 177.505 175.800 -0.006 0.000 1.110 192 F CA -0.220 57.769 58.000 -0.020 0.000 1.355 192 F CB -0.147 38.840 39.000 -0.022 0.000 1.081 192 F HN 0.279 nan 8.300 nan 0.000 0.565 193 G N 1.365 110.235 108.800 0.116 0.000 2.198 193 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 193 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 193 G C -0.020 174.927 174.900 0.079 0.000 1.042 193 G CA -0.110 45.037 45.100 0.078 0.000 0.791 193 G HN 0.296 nan 8.290 nan 0.000 0.502 194 L N -0.396 120.879 121.223 0.087 0.000 2.375 194 L HA 0.791 5.131 4.340 -0.000 0.000 0.268 194 L C 1.206 178.105 176.870 0.047 0.000 1.058 194 L CA -0.719 54.157 54.840 0.061 0.000 0.803 194 L CB 1.263 43.355 42.059 0.055 0.000 1.212 194 L HN 0.303 nan 8.230 nan 0.000 0.451 195 A N 1.091 123.932 122.820 0.035 0.000 2.386 195 A HA 0.543 4.862 4.320 -0.000 0.000 0.246 195 A C 0.342 177.947 177.584 0.034 0.000 1.089 195 A CA 0.021 52.077 52.037 0.032 0.000 0.790 195 A CB 0.201 19.216 19.000 0.025 0.000 1.042 195 A HN 0.813 nan 8.150 nan 0.000 0.497 196 A N 0.483 123.325 122.820 0.036 0.000 2.445 196 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 196 A C 0.570 178.174 177.584 0.033 0.000 1.075 196 A CA 0.512 52.573 52.037 0.041 0.000 0.777 196 A CB -0.180 18.848 19.000 0.045 0.000 1.013 196 A HN 1.102 nan 8.150 nan 0.000 0.493 197 D N -1.391 119.030 120.400 0.035 0.000 3.077 197 D HA -0.206 4.434 4.640 -0.000 0.000 0.217 197 D C 0.517 176.826 176.300 0.015 0.000 1.162 197 D CA 1.513 55.529 54.000 0.026 0.000 0.943 197 D CB -1.985 38.831 40.800 0.027 0.000 1.122 197 D HN 1.143 nan 8.370 nan 0.000 0.413 198 A N 0.163 122.991 122.820 0.014 0.000 2.498 198 A HA 0.309 4.629 4.320 -0.000 0.000 0.239 198 A C 0.774 178.353 177.584 -0.008 0.000 1.068 198 A CA 0.518 52.557 52.037 0.004 0.000 0.766 198 A CB 0.760 19.764 19.000 0.007 0.000 1.003 198 A HN 0.067 nan 8.150 nan 0.000 0.497 199 E N -0.102 120.088 120.200 -0.017 0.000 2.410 199 E HA 0.586 4.935 4.350 -0.000 0.000 0.269 199 E C -0.089 176.488 176.600 -0.039 0.000 0.937 199 E CA -0.576 55.806 56.400 -0.030 0.000 0.793 199 E CB 1.975 31.658 29.700 -0.028 0.000 1.314 199 E HN 0.845 nan 8.360 nan 0.000 0.447 200 A N 1.568 124.357 122.820 -0.052 0.000 2.448 200 A HA 0.338 4.658 4.320 -0.000 0.000 0.239 200 A C -2.090 175.469 177.584 -0.042 0.000 1.080 200 A CA -0.702 51.301 52.037 -0.055 0.000 0.779 200 A CB -0.899 18.059 19.000 -0.069 0.000 1.026 200 A HN 0.247 nan 8.150 nan 0.000 0.499 201 P HA 0.034 nan 4.420 nan 0.000 0.263 201 P C -0.126 177.155 177.300 -0.031 0.000 1.175 201 P CA 0.239 63.321 63.100 -0.030 0.000 0.761 201 P CB 0.302 31.985 31.700 -0.027 0.000 0.794 202 E N 2.082 122.267 120.200 -0.025 0.000 2.415 202 E HA 0.208 4.557 4.350 -0.000 0.000 0.263 202 E C 1.160 177.744 176.600 -0.026 0.000 0.995 202 E CA 0.781 57.166 56.400 -0.025 0.000 0.915 202 E CB -0.380 29.308 29.700 -0.020 0.000 0.951 202 E HN 0.743 nan 8.360 nan 0.000 0.449 203 G N 3.872 112.655 108.800 -0.029 0.000 2.194 203 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.236 203 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.236 203 G C 0.345 175.225 174.900 -0.034 0.000 0.987 203 G CA 0.200 45.283 45.100 -0.028 0.000 0.635 203 G HN 0.606 nan 8.290 nan 0.000 0.520 204 M N 1.932 121.509 119.600 -0.039 0.000 2.249 204 M HA 0.543 5.022 4.480 -0.000 0.000 0.340 204 M C 0.342 176.610 176.300 -0.054 0.000 1.166 204 M CA 0.605 55.877 55.300 -0.046 0.000 1.115 204 M CB 0.159 32.728 32.600 -0.052 0.000 1.606 204 M HN 0.180 nan 8.290 nan 0.000 0.448 205 M N 5.245 124.812 119.600 -0.056 0.000 2.456 205 M HA 0.332 4.812 4.480 -0.000 0.000 0.324 205 M C -1.936 174.314 176.300 -0.083 0.000 1.124 205 M CA -1.754 53.509 55.300 -0.063 0.000 0.959 205 M CB 1.046 33.615 32.600 -0.051 0.000 1.692 205 M HN 0.486 nan 8.290 nan 0.000 0.444 206 P HA -0.043 nan 4.420 nan 0.000 0.213 206 P C 0.184 177.390 177.300 -0.157 0.000 1.170 206 P CA 1.964 64.979 63.100 -0.140 0.000 0.898 206 P CB 0.124 31.752 31.700 -0.121 0.000 0.787 207 H N 0.000 119.001 119.070 -0.116 0.000 2.539 207 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 207 H CA 0.000 nan 56.048 nan 0.000 1.023 207 H CB 0.000 nan 29.762 nan 0.000 1.292 207 H HN 0.000 nan 8.280 nan 0.000 0.496