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 1hx8_1_A DATA FIRST_RESID 22 DATA SEQUENCE QGLAKSVCKA TTEECIGPKK KHLDYLVHCA NEPNVSIPHL ANLLIERSQN DATA SEQUENCE ANWVVVYKSL ITTHHLMAYG NERFMQYLAS SNSTFNLSSF LDKGTXXXGG DATA SEQUENCE MGVPGGRMGY DMSPFIRRYA KYLNEKSLSY RAMAFDFCKV XXXXXEGSLR DATA SEQUENCE SMNAEKLLKT LPVLQAQLDA LLEFDCQSND LSNGVINMSF MLLFRDLIRL DATA SEQUENCE FACYNDGIIN LLEKYFDMNK KHARDALDLY KKFLVRMDRV GEFLKVAENV DATA SEQUENCE GIDKGDIPDL TKAPSSLLDA LEQHLATL 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.059 176.000 0.098 0.000 1.003 22 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 22 Q CB 0.000 28.803 28.738 0.109 0.000 1.108 23 G N 1.228 110.098 108.800 0.117 0.000 2.498 23 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.219 23 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.219 23 G C 0.720 175.722 174.900 0.169 0.000 1.119 23 G CA 0.776 45.965 45.100 0.148 0.000 0.766 23 G HN 0.522 nan 8.290 nan 0.000 0.552 24 L N 0.685 122.007 121.223 0.165 0.000 1.951 24 L HA -0.258 4.078 4.340 -0.006 0.000 0.222 24 L C 3.402 180.314 176.870 0.070 0.000 1.078 24 L CA 1.649 56.566 54.840 0.129 0.000 0.778 24 L CB -0.966 41.159 42.059 0.110 0.000 0.893 24 L HN 0.326 nan 8.230 nan 0.000 0.436 25 A N 0.303 123.159 122.820 0.060 0.000 1.882 25 A HA -0.391 3.925 4.320 -0.006 0.000 0.220 25 A C 2.596 180.181 177.584 0.001 0.000 1.253 25 A CA 3.706 55.757 52.037 0.022 0.000 0.664 25 A CB -1.253 17.778 19.000 0.052 0.000 0.838 25 A HN 0.432 nan 8.150 nan 0.000 0.460 26 K N -0.888 119.512 120.400 0.001 0.000 2.113 26 K HA -0.157 4.159 4.320 -0.006 0.000 0.208 26 K C 2.446 178.994 176.600 -0.086 0.000 1.047 26 K CA 2.428 58.690 56.287 -0.042 0.000 0.928 26 K CB -1.362 31.112 32.500 -0.043 0.000 0.716 26 K HN 0.650 nan 8.250 nan 0.000 0.446 27 S N -0.141 115.528 115.700 -0.053 0.000 2.383 27 S HA -0.086 4.381 4.470 -0.006 0.000 0.227 27 S C 2.091 176.658 174.600 -0.056 0.000 1.026 27 S CA 1.290 59.450 58.200 -0.067 0.000 0.981 27 S CB -0.296 62.967 63.200 0.105 0.000 0.818 27 S HN 0.349 nan 8.310 nan 0.000 0.472 28 V N 0.835 120.739 119.914 -0.017 0.000 2.515 28 V HA -0.155 3.961 4.120 -0.006 0.000 0.250 28 V C 2.524 178.591 176.094 -0.044 0.000 1.058 28 V CA 1.642 63.933 62.300 -0.015 0.000 1.064 28 V CB -0.808 31.011 31.823 -0.007 0.000 0.675 28 V HN 0.659 nan 8.190 nan 0.000 0.461 29 C N 0.035 119.295 119.300 -0.067 0.000 2.457 29 C HA -0.028 4.428 4.460 -0.006 0.000 0.278 29 C C 3.134 178.040 174.990 -0.140 0.000 1.309 29 C CA 1.110 60.081 59.018 -0.078 0.000 1.735 29 C CB -0.992 26.709 27.740 -0.064 0.000 1.992 29 C HN 0.653 nan 8.230 nan 0.000 0.493 30 K N 0.301 120.554 120.400 -0.245 0.000 2.211 30 K HA 0.177 4.494 4.320 -0.006 0.000 0.203 30 K C 1.840 178.196 176.600 -0.406 0.000 1.050 30 K CA 1.608 57.625 56.287 -0.450 0.000 0.945 30 K CB -0.747 31.233 32.500 -0.867 0.000 0.732 30 K HN 0.612 nan 8.250 nan 0.000 0.451 31 A N 0.919 123.602 122.820 -0.228 0.000 2.178 31 A HA 0.104 4.420 4.320 -0.006 0.000 0.211 31 A C 1.822 179.393 177.584 -0.022 0.000 1.157 31 A CA 1.543 53.551 52.037 -0.048 0.000 0.780 31 A CB -0.130 18.882 19.000 0.020 0.000 0.828 31 A HN 0.655 nan 8.150 nan 0.000 0.476 32 T N -0.986 113.541 114.554 -0.045 0.000 3.374 32 T HA 0.331 4.677 4.350 -0.006 0.000 0.267 32 T C 0.289 174.959 174.700 -0.050 0.000 0.996 32 T CA 0.219 62.303 62.100 -0.026 0.000 0.977 32 T CB -0.866 68.002 68.868 0.001 0.000 1.149 32 T HN 0.322 nan 8.240 nan 0.000 0.517 33 T N -0.945 113.569 114.554 -0.066 0.000 2.868 33 T HA 0.334 4.680 4.350 -0.006 0.000 0.292 33 T C 1.055 175.701 174.700 -0.090 0.000 1.028 33 T CA -0.676 61.381 62.100 -0.071 0.000 1.059 33 T CB 1.209 70.037 68.868 -0.067 0.000 0.991 33 T HN 0.323 nan 8.240 nan 0.000 0.531 34 E N -0.163 119.982 120.200 -0.090 0.000 2.338 34 E HA -0.066 4.280 4.350 -0.006 0.000 0.197 34 E C 0.676 177.194 176.600 -0.137 0.000 1.007 34 E CA 0.278 56.603 56.400 -0.125 0.000 0.849 34 E CB 0.089 29.736 29.700 -0.088 0.000 0.774 34 E HN 0.727 nan 8.360 nan 0.000 0.506 35 E N 0.925 121.068 120.200 -0.095 0.000 2.480 35 E HA -0.101 4.246 4.350 -0.006 0.000 0.258 35 E C -0.614 175.921 176.600 -0.107 0.000 0.984 35 E CA -0.290 56.063 56.400 -0.077 0.000 0.930 35 E CB 0.574 30.246 29.700 -0.048 0.000 0.936 35 E HN 0.108 nan 8.360 nan 0.000 0.466 36 C N 8.634 127.878 119.300 -0.094 0.000 3.424 36 C HA 0.240 4.697 4.460 -0.006 0.000 0.577 36 C C -0.136 174.824 174.990 -0.050 0.000 1.086 36 C CA -0.577 58.381 59.018 -0.099 0.000 1.153 36 C CB -2.626 25.100 27.740 -0.022 0.000 1.411 36 C HN 0.445 nan 8.230 nan 0.000 0.636 37 I N 0.025 120.557 120.570 -0.064 0.000 3.102 37 I HA 0.654 4.820 4.170 -0.006 0.000 0.310 37 I C 0.299 176.385 176.117 -0.053 0.000 1.246 37 I CA -0.744 60.530 61.300 -0.044 0.000 0.979 37 I CB 0.700 38.683 38.000 -0.030 0.000 1.267 37 I HN 0.347 nan 8.210 nan 0.000 0.451 38 G N 2.626 111.398 108.800 -0.046 0.000 2.614 38 G HA2 0.435 4.391 3.960 -0.006 0.000 0.239 38 G HA3 0.435 4.391 3.960 -0.006 0.000 0.239 38 G C -2.719 172.167 174.900 -0.023 0.000 1.240 38 G CA -0.738 44.338 45.100 -0.040 0.000 0.842 38 G HN 0.585 nan 8.290 nan 0.000 0.584 39 P HA 0.073 nan 4.420 nan 0.000 0.264 39 P C -0.094 177.200 177.300 -0.009 0.000 1.183 39 P CA 0.259 63.366 63.100 0.012 0.000 0.763 39 P CB 0.498 32.206 31.700 0.014 0.000 0.807 40 K N 2.156 122.578 120.400 0.036 0.000 2.350 40 K HA 0.192 4.508 4.320 -0.006 0.000 0.279 40 K C 1.807 178.327 176.600 -0.133 0.000 1.027 40 K CA -0.133 56.122 56.287 -0.055 0.000 0.969 40 K CB 0.365 32.811 32.500 -0.089 0.000 0.954 40 K HN 0.265 nan 8.250 nan 0.000 0.474 41 K N 4.137 124.447 120.400 -0.150 0.000 2.089 41 K HA -0.282 4.034 4.320 -0.006 0.000 0.210 41 K C 1.721 178.226 176.600 -0.158 0.000 1.048 41 K CA 2.437 58.629 56.287 -0.159 0.000 0.926 41 K CB -0.907 31.519 32.500 -0.123 0.000 0.714 41 K HN 0.777 nan 8.250 nan 0.000 0.448 42 K N -0.386 119.876 120.400 -0.230 0.000 2.009 42 K HA -0.211 4.105 4.320 -0.006 0.000 0.210 42 K C 2.224 178.730 176.600 -0.156 0.000 1.049 42 K CA 1.810 57.957 56.287 -0.233 0.000 0.929 42 K CB -0.553 31.729 32.500 -0.363 0.000 0.714 42 K HN 0.746 nan 8.250 nan 0.000 0.440 43 H N 0.976 120.034 119.070 -0.019 0.000 2.353 43 H HA 0.010 4.562 4.556 -0.006 0.000 0.300 43 H C 2.251 177.603 175.328 0.039 0.000 1.090 43 H CA 1.306 57.357 56.048 0.005 0.000 1.327 43 H CB -0.157 29.585 29.762 -0.032 0.000 1.383 43 H HN 0.012 nan 8.280 nan 0.000 0.508 44 L N 0.576 121.824 121.223 0.041 0.000 2.046 44 L HA -0.195 4.141 4.340 -0.006 0.000 0.208 44 L C 1.838 178.756 176.870 0.079 0.000 1.077 44 L CA 1.029 55.838 54.840 -0.051 0.000 0.747 44 L CB -0.261 41.514 42.059 -0.474 0.000 0.896 44 L HN 0.359 nan 8.230 nan 0.000 0.432 45 D N -0.868 119.574 120.400 0.070 0.000 2.144 45 D HA -0.226 4.410 4.640 -0.006 0.000 0.199 45 D C 1.914 178.327 176.300 0.188 0.000 0.984 45 D CA 1.275 55.348 54.000 0.122 0.000 0.834 45 D CB -0.102 40.737 40.800 0.064 0.000 0.955 45 D HN 0.327 nan 8.370 nan 0.000 0.465 46 Y N 1.499 121.848 120.300 0.082 0.000 2.163 46 Y HA -0.120 4.426 4.550 -0.006 0.000 0.288 46 Y C 2.298 178.255 175.900 0.095 0.000 1.136 46 Y CA 1.196 59.364 58.100 0.112 0.000 1.147 46 Y CB -0.373 38.144 38.460 0.095 0.000 0.987 46 Y HN -0.128 nan 8.280 nan 0.000 0.509 47 L N -1.170 120.182 121.223 0.215 0.000 2.083 47 L HA -0.234 4.103 4.340 -0.006 0.000 0.209 47 L C 2.294 179.168 176.870 0.008 0.000 1.083 47 L CA 1.040 55.924 54.840 0.074 0.000 0.752 47 L CB -0.710 41.400 42.059 0.085 0.000 0.899 47 L HN 0.139 nan 8.230 nan 0.000 0.433 48 V N -0.791 119.172 119.914 0.081 0.000 2.358 48 V HA -0.330 3.786 4.120 -0.006 0.000 0.246 48 V C 2.392 178.532 176.094 0.076 0.000 1.047 48 V CA 1.938 64.283 62.300 0.076 0.000 1.035 48 V CB -0.728 31.175 31.823 0.133 0.000 0.658 48 V HN 0.561 nan 8.190 nan 0.000 0.452 49 H N -0.639 118.392 119.070 -0.064 0.000 2.267 49 H HA -0.258 4.294 4.556 -0.006 0.000 0.297 49 H C 2.446 177.689 175.328 -0.141 0.000 1.080 49 H CA 2.274 58.258 56.048 -0.108 0.000 1.278 49 H CB -0.026 29.635 29.762 -0.169 0.000 1.365 49 H HN 0.477 nan 8.280 nan 0.000 0.489 50 C N 1.125 120.272 119.300 -0.257 0.000 2.398 50 C HA -0.175 4.281 4.460 -0.006 0.000 0.276 50 C C 3.199 178.123 174.990 -0.110 0.000 1.222 50 C CA 1.039 59.881 59.018 -0.293 0.000 1.746 50 C CB -1.415 26.151 27.740 -0.289 0.000 2.039 50 C HN 0.763 nan 8.230 nan 0.000 0.470 51 A N 1.059 123.844 122.820 -0.059 0.000 2.024 51 A HA -0.172 4.145 4.320 -0.006 0.000 0.220 51 A C 1.790 179.393 177.584 0.032 0.000 1.164 51 A CA 1.843 53.876 52.037 -0.007 0.000 0.643 51 A CB -0.452 18.526 19.000 -0.038 0.000 0.806 51 A HN 0.718 nan 8.150 nan 0.000 0.451 52 N N -0.284 118.440 118.700 0.039 0.000 2.373 52 N HA 0.007 4.743 4.740 -0.006 0.000 0.181 52 N C 0.389 175.926 175.510 0.046 0.000 1.082 52 N CA 0.431 53.514 53.050 0.055 0.000 0.885 52 N CB 0.014 38.543 38.487 0.070 0.000 0.977 52 N HN 0.600 nan 8.380 nan 0.000 0.462 53 E N 2.383 122.597 120.200 0.024 0.000 2.265 53 E HA 0.125 4.471 4.350 -0.006 0.000 0.272 53 E C -1.879 174.719 176.600 -0.004 0.000 1.067 53 E CA -1.809 54.593 56.400 0.005 0.000 0.900 53 E CB 1.100 30.765 29.700 -0.058 0.000 1.017 53 E HN -0.018 nan 8.360 nan 0.000 0.431 54 P HA -0.131 nan 4.420 nan 0.000 0.220 54 P C 0.149 177.444 177.300 -0.009 0.000 1.144 54 P CA 0.992 64.094 63.100 0.002 0.000 0.800 54 P CB 0.270 31.974 31.700 0.007 0.000 0.772 55 N N -1.196 117.495 118.700 -0.016 0.000 2.322 55 N HA 0.050 4.786 4.740 -0.006 0.000 0.194 55 N C -0.173 175.319 175.510 -0.030 0.000 1.126 55 N CA 0.254 53.291 53.050 -0.022 0.000 0.845 55 N CB 0.376 38.850 38.487 -0.022 0.000 0.976 55 N HN 0.049 nan 8.380 nan 0.000 0.475 56 V N 0.631 120.526 119.914 -0.031 0.000 2.472 56 V HA 0.172 4.288 4.120 -0.006 0.000 0.290 56 V C 0.452 176.534 176.094 -0.020 0.000 1.037 56 V CA -0.803 61.480 62.300 -0.028 0.000 0.908 56 V CB 1.848 33.647 31.823 -0.041 0.000 0.985 56 V HN 0.002 nan 8.190 nan 0.000 0.454 57 S N 4.734 120.430 115.700 -0.008 0.000 2.430 57 S HA 0.187 4.654 4.470 -0.006 0.000 0.282 57 S C 1.208 175.790 174.600 -0.030 0.000 1.186 57 S CA -0.663 57.522 58.200 -0.025 0.000 1.060 57 S CB -0.092 63.106 63.200 -0.004 0.000 0.966 57 S HN 0.502 nan 8.310 nan 0.000 0.501 58 I N 7.588 128.090 120.570 -0.112 0.000 2.252 58 I HA 0.019 4.185 4.170 -0.006 0.000 0.245 58 I C -0.710 175.213 176.117 -0.322 0.000 1.102 58 I CA 0.471 61.694 61.300 -0.127 0.000 1.385 58 I CB -2.544 35.367 38.000 -0.148 0.000 1.064 58 I HN 0.484 nan 8.210 nan 0.000 0.414 59 P HA -0.198 nan 4.420 nan 0.000 0.215 59 P C 1.918 179.128 177.300 -0.149 0.000 1.157 59 P CA 1.557 64.223 63.100 -0.723 0.000 0.874 59 P CB -0.258 31.110 31.700 -0.552 0.000 0.790 60 H N -0.450 118.534 119.070 -0.144 0.000 2.319 60 H HA -0.151 4.401 4.556 -0.007 0.000 0.299 60 H C 1.875 177.208 175.328 0.008 0.000 1.092 60 H CA 1.347 57.368 56.048 -0.046 0.000 1.302 60 H CB -0.549 29.190 29.762 -0.040 0.000 1.373 60 H HN -0.068 nan 8.280 nan 0.000 0.497 61 L N 1.241 122.425 121.223 -0.065 0.000 2.083 61 L HA -0.092 4.244 4.340 -0.006 0.000 0.209 61 L C 2.588 179.510 176.870 0.087 0.000 1.083 61 L CA 1.970 56.785 54.840 -0.041 0.000 0.752 61 L CB -0.961 41.132 42.059 0.056 0.000 0.899 61 L HN 0.334 nan 8.230 nan 0.000 0.433 62 A N -0.460 122.465 122.820 0.175 0.000 1.898 62 A HA -0.168 4.148 4.320 -0.006 0.000 0.216 62 A C 2.055 179.706 177.584 0.111 0.000 1.181 62 A CA 1.582 53.767 52.037 0.247 0.000 0.620 62 A CB -0.739 18.402 19.000 0.235 0.000 0.819 62 A HN 0.576 nan 8.150 nan 0.000 0.442 63 N N 0.325 119.059 118.700 0.056 0.000 2.166 63 N HA -0.098 4.638 4.740 -0.006 0.000 0.186 63 N C 1.614 177.127 175.510 0.005 0.000 1.019 63 N CA 1.180 54.249 53.050 0.032 0.000 0.856 63 N CB -0.534 37.978 38.487 0.041 0.000 0.993 63 N HN 0.499 nan 8.380 nan 0.000 0.426 64 L N 0.375 121.559 121.223 -0.065 0.000 2.046 64 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 64 L C 2.136 179.022 176.870 0.028 0.000 1.077 64 L CA 0.889 55.690 54.840 -0.065 0.000 0.747 64 L CB -0.346 41.617 42.059 -0.161 0.000 0.896 64 L HN 0.140 nan 8.230 nan 0.000 0.432 65 L N -0.907 120.364 121.223 0.080 0.000 2.072 65 L HA -0.208 4.129 4.340 -0.006 0.000 0.205 65 L C 2.483 179.478 176.870 0.208 0.000 1.079 65 L CA 0.705 55.642 54.840 0.162 0.000 0.752 65 L CB -0.342 41.866 42.059 0.248 0.000 0.906 65 L HN 0.203 nan 8.230 nan 0.000 0.436 66 I N 0.136 120.796 120.570 0.150 0.000 2.226 66 I HA -0.294 3.873 4.170 -0.006 0.000 0.245 66 I C 2.559 178.758 176.117 0.137 0.000 1.100 66 I CA 1.489 62.870 61.300 0.136 0.000 1.374 66 I CB -1.073 36.930 38.000 0.005 0.000 1.057 66 I HN 0.467 nan 8.210 nan 0.000 0.413 67 E N 1.144 121.399 120.200 0.092 0.000 2.070 67 E HA -0.261 4.085 4.350 -0.006 0.000 0.197 67 E C 2.253 178.908 176.600 0.092 0.000 1.004 67 E CA 1.377 57.824 56.400 0.079 0.000 0.805 67 E CB 0.038 29.769 29.700 0.052 0.000 0.744 67 E HN 0.282 nan 8.360 nan 0.000 0.451 68 R N 0.437 120.993 120.500 0.094 0.000 2.120 68 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 68 R C 2.638 178.999 176.300 0.103 0.000 1.123 68 R CA 1.317 57.469 56.100 0.086 0.000 0.975 68 R CB -0.925 29.420 30.300 0.074 0.000 0.866 68 R HN 0.337 nan 8.270 nan 0.000 0.446 69 S N 0.157 115.946 115.700 0.150 0.000 2.555 69 S HA -0.089 4.377 4.470 -0.006 0.000 0.230 69 S C 1.492 176.172 174.600 0.132 0.000 0.978 69 S CA 0.615 58.896 58.200 0.135 0.000 0.934 69 S CB 0.032 63.404 63.200 0.286 0.000 0.766 69 S HN 0.332 nan 8.310 nan 0.000 0.533 70 Q N 0.967 120.853 119.800 0.144 0.000 2.319 70 Q HA 0.272 4.608 4.340 -0.006 0.000 0.202 70 Q C 0.422 176.516 176.000 0.157 0.000 0.896 70 Q CA -0.388 55.507 55.803 0.152 0.000 0.942 70 Q CB 0.130 28.941 28.738 0.122 0.000 1.083 70 Q HN 0.563 nan 8.270 nan 0.000 0.510 71 N N -0.161 118.626 118.700 0.144 0.000 2.371 71 N HA 0.028 4.764 4.740 -0.006 0.000 0.243 71 N C 0.317 175.962 175.510 0.226 0.000 1.287 71 N CA 0.489 53.624 53.050 0.142 0.000 0.911 71 N CB 1.048 39.594 38.487 0.099 0.000 1.142 71 N HN 0.137 nan 8.380 nan 0.000 0.451 72 A N 1.871 124.804 122.820 0.188 0.000 2.081 72 A HA -0.029 4.287 4.320 -0.006 0.000 0.214 72 A C 0.908 178.661 177.584 0.281 0.000 1.158 72 A CA 0.202 52.368 52.037 0.215 0.000 0.724 72 A CB -0.180 18.892 19.000 0.120 0.000 0.826 72 A HN 0.743 nan 8.150 nan 0.000 0.463 73 N N 1.129 119.957 118.700 0.213 0.000 2.401 73 N HA -0.005 4.731 4.740 -0.006 0.000 0.255 73 N C 1.132 176.768 175.510 0.210 0.000 1.110 73 N CA -0.425 52.729 53.050 0.174 0.000 0.949 73 N CB 0.318 38.822 38.487 0.029 0.000 1.110 73 N HN 0.617 nan 8.380 nan 0.000 0.490 74 W N 4.854 126.354 121.300 0.333 0.000 2.313 74 W HA -0.172 4.484 4.660 -0.007 0.000 0.293 74 W C 0.426 177.050 176.519 0.175 0.000 1.216 74 W CA 0.432 57.952 57.345 0.291 0.000 1.223 74 W CB -0.951 28.732 29.460 0.371 0.000 1.138 74 W HN 0.252 nan 8.180 nan 0.000 0.535 75 V N 1.831 121.169 119.914 -0.960 0.000 2.358 75 V HA -0.302 3.814 4.120 -0.006 0.000 0.246 75 V C 2.665 178.566 176.094 -0.322 0.000 1.047 75 V CA 2.054 63.760 62.300 -0.990 0.000 1.035 75 V CB -1.089 30.140 31.823 -0.991 0.000 0.658 75 V HN 0.098 nan 8.190 nan 0.000 0.452 76 V N -0.340 119.457 119.914 -0.194 0.000 2.358 76 V HA -0.197 3.919 4.120 -0.006 0.000 0.246 76 V C 2.394 178.483 176.094 -0.008 0.000 1.047 76 V CA 1.753 64.010 62.300 -0.070 0.000 1.035 76 V CB -0.318 31.486 31.823 -0.031 0.000 0.658 76 V HN 0.397 nan 8.190 nan 0.000 0.452 77 V N -1.154 118.756 119.914 -0.007 0.000 2.261 77 V HA -0.314 3.802 4.120 -0.006 0.000 0.246 77 V C 2.124 178.223 176.094 0.009 0.000 1.047 77 V CA 2.406 64.672 62.300 -0.056 0.000 1.015 77 V CB -0.770 30.888 31.823 -0.275 0.000 0.642 77 V HN 0.562 nan 8.190 nan 0.000 0.446 78 Y N 0.668 120.956 120.300 -0.020 0.000 2.128 78 Y HA -0.293 4.252 4.550 -0.007 0.000 0.284 78 Y C 2.688 178.643 175.900 0.091 0.000 1.154 78 Y CA 1.781 59.937 58.100 0.093 0.000 1.149 78 Y CB 0.050 38.658 38.460 0.247 0.000 0.976 78 Y HN 0.185 nan 8.280 nan 0.000 0.505 79 K N -0.356 120.179 120.400 0.225 0.000 2.147 79 K HA -0.179 4.137 4.320 -0.006 0.000 0.205 79 K C 2.297 178.988 176.600 0.150 0.000 1.049 79 K CA 1.462 57.831 56.287 0.136 0.000 0.936 79 K CB -0.241 32.276 32.500 0.028 0.000 0.722 79 K HN 0.330 nan 8.250 nan 0.000 0.446 80 S N 1.170 116.943 115.700 0.121 0.000 2.383 80 S HA -0.099 4.367 4.470 -0.006 0.000 0.227 80 S C 2.009 176.696 174.600 0.144 0.000 1.026 80 S CA 0.795 59.071 58.200 0.126 0.000 0.981 80 S CB -0.433 62.833 63.200 0.109 0.000 0.818 80 S HN 0.195 nan 8.310 nan 0.000 0.472 81 L N 0.598 121.868 121.223 0.078 0.000 2.056 81 L HA 0.030 4.367 4.340 -0.006 0.000 0.207 81 L C 2.662 179.720 176.870 0.314 0.000 1.078 81 L CA 1.302 56.136 54.840 -0.010 0.000 0.749 81 L CB -0.600 41.443 42.059 -0.027 0.000 0.901 81 L HN 0.313 nan 8.230 nan 0.000 0.433 82 I N -0.463 120.400 120.570 0.489 0.000 2.286 82 I HA -0.271 3.895 4.170 -0.006 0.000 0.248 82 I C 2.479 178.821 176.117 0.374 0.000 1.115 82 I CA 1.398 63.002 61.300 0.506 0.000 1.392 82 I CB -0.426 37.776 38.000 0.337 0.000 1.065 82 I HN 0.267 nan 8.210 nan 0.000 0.418 83 T N -0.112 114.603 114.554 0.268 0.000 2.777 83 T HA -0.149 4.198 4.350 -0.006 0.000 0.266 83 T C 1.913 176.763 174.700 0.250 0.000 1.040 83 T CA 1.971 64.200 62.100 0.215 0.000 1.141 83 T CB -0.310 68.641 68.868 0.139 0.000 0.868 83 T HN 0.364 nan 8.240 nan 0.000 0.444 84 T N 0.856 115.591 114.554 0.301 0.000 2.746 84 T HA -0.162 4.185 4.350 -0.006 0.000 0.267 84 T C 1.847 176.797 174.700 0.415 0.000 1.039 84 T CA 1.368 63.707 62.100 0.397 0.000 1.142 84 T CB -0.426 68.803 68.868 0.601 0.000 0.866 84 T HN 0.383 nan 8.240 nan 0.000 0.444 85 H N 0.655 119.879 119.070 0.256 0.000 2.321 85 H HA -0.096 4.456 4.556 -0.007 0.000 0.300 85 H C 2.232 177.700 175.328 0.234 0.000 1.087 85 H CA 2.105 58.285 56.048 0.219 0.000 1.319 85 H CB -0.740 29.188 29.762 0.276 0.000 1.379 85 H HN 0.549 nan 8.280 nan 0.000 0.501 86 H N -0.102 119.137 119.070 0.282 0.000 2.319 86 H HA -0.075 4.478 4.556 -0.005 0.000 0.299 86 H C 2.502 177.968 175.328 0.231 0.000 1.092 86 H CA 2.016 58.227 56.048 0.272 0.000 1.302 86 H CB -0.342 29.561 29.762 0.236 0.000 1.373 86 H HN 0.290 nan 8.280 nan 0.000 0.497 87 L N -0.600 120.714 121.223 0.151 0.000 2.083 87 L HA -0.186 4.150 4.340 -0.006 0.000 0.209 87 L C 2.553 179.467 176.870 0.073 0.000 1.083 87 L CA 1.381 56.191 54.840 -0.051 0.000 0.752 87 L CB -0.319 41.391 42.059 -0.581 0.000 0.899 87 L HN 0.413 nan 8.230 nan 0.000 0.433 88 M N -1.032 118.702 119.600 0.223 0.000 2.229 88 M HA -0.137 4.339 4.480 -0.006 0.000 0.264 88 M C 2.204 178.527 176.300 0.038 0.000 1.063 88 M CA 1.749 57.182 55.300 0.221 0.000 1.114 88 M CB -0.251 32.493 32.600 0.240 0.000 1.387 88 M HN 0.299 nan 8.290 nan 0.000 0.420 89 A N -1.639 121.111 122.820 -0.116 0.000 2.063 89 A HA 0.032 4.348 4.320 -0.006 0.000 0.211 89 A C 1.115 178.326 177.584 -0.621 0.000 1.177 89 A CA 0.579 52.365 52.037 -0.418 0.000 0.759 89 A CB -0.145 18.432 19.000 -0.704 0.000 0.857 89 A HN 0.487 nan 8.150 nan 0.000 0.468 90 Y N -0.656 119.537 120.300 -0.178 0.000 2.430 90 Y HA 0.361 4.906 4.550 -0.008 0.000 0.248 90 Y C 1.592 177.432 175.900 -0.101 0.000 1.108 90 Y CA -0.501 57.481 58.100 -0.196 0.000 1.264 90 Y CB -0.034 38.163 38.460 -0.438 0.000 1.172 90 Y HN 0.262 nan 8.280 nan 0.000 0.520 91 G N 0.582 109.411 108.800 0.049 0.000 2.535 91 G HA2 0.297 4.253 3.960 -0.006 0.000 0.303 91 G HA3 0.297 4.253 3.960 -0.006 0.000 0.303 91 G C -0.325 174.614 174.900 0.064 0.000 1.237 91 G CA -0.726 44.411 45.100 0.060 0.000 0.986 91 G HN 0.279 nan 8.290 nan 0.000 0.494 92 N N -1.011 117.730 118.700 0.069 0.000 2.347 92 N HA 0.068 4.804 4.740 -0.006 0.000 0.253 92 N C 0.944 176.498 175.510 0.073 0.000 1.274 92 N CA -0.327 52.763 53.050 0.067 0.000 0.941 92 N CB 0.550 39.074 38.487 0.061 0.000 1.200 92 N HN 0.444 nan 8.380 nan 0.000 0.514 93 E N -0.096 120.143 120.200 0.066 0.000 2.331 93 E HA -0.192 4.154 4.350 -0.006 0.000 0.199 93 E C 1.445 178.052 176.600 0.012 0.000 1.008 93 E CA 0.651 57.069 56.400 0.031 0.000 0.843 93 E CB -0.268 29.484 29.700 0.087 0.000 0.761 93 E HN 0.553 nan 8.360 nan 0.000 0.507 94 R N 0.229 120.764 120.500 0.058 0.000 2.136 94 R HA -0.217 4.120 4.340 -0.006 0.000 0.242 94 R C 2.287 178.636 176.300 0.082 0.000 1.131 94 R CA 1.994 58.132 56.100 0.064 0.000 0.937 94 R CB -0.713 29.632 30.300 0.074 0.000 0.863 94 R HN 0.183 nan 8.270 nan 0.000 0.435 95 F N 1.246 121.183 119.950 -0.021 0.000 2.069 95 F HA -0.240 4.282 4.527 -0.008 0.000 0.298 95 F C 2.523 178.298 175.800 -0.042 0.000 1.113 95 F CA 1.938 59.936 58.000 -0.003 0.000 1.214 95 F CB -0.345 38.658 39.000 0.005 0.000 0.978 95 F HN -0.072 nan 8.300 nan 0.000 0.474 96 M N 0.683 120.210 119.600 -0.121 0.000 2.117 96 M HA -0.228 4.249 4.480 -0.006 0.000 0.262 96 M C 2.122 178.097 176.300 -0.542 0.000 1.065 96 M CA 1.831 56.896 55.300 -0.391 0.000 1.114 96 M CB -0.767 31.574 32.600 -0.432 0.000 1.361 96 M HN 0.302 nan 8.290 nan 0.000 0.408 97 Q N -1.417 118.128 119.800 -0.424 0.000 2.135 97 Q HA -0.244 4.092 4.340 -0.006 0.000 0.204 97 Q C 2.041 177.942 176.000 -0.166 0.000 0.981 97 Q CA 2.085 57.720 55.803 -0.280 0.000 0.856 97 Q CB -0.638 28.062 28.738 -0.063 0.000 0.902 97 Q HN 0.685 nan 8.270 nan 0.000 0.425 98 Y N 1.361 121.502 120.300 -0.266 0.000 2.089 98 Y HA -0.223 4.322 4.550 -0.007 0.000 0.282 98 Y C 1.876 177.600 175.900 -0.294 0.000 1.139 98 Y CA 1.435 59.389 58.100 -0.244 0.000 1.123 98 Y CB -0.455 37.856 38.460 -0.247 0.000 0.980 98 Y HN -0.001 nan 8.280 nan 0.000 0.493 99 L N -0.253 120.637 121.223 -0.556 0.000 2.081 99 L HA -0.287 4.049 4.340 -0.006 0.000 0.212 99 L C 2.688 179.280 176.870 -0.464 0.000 1.080 99 L CA 1.406 55.882 54.840 -0.608 0.000 0.754 99 L CB -1.071 40.647 42.059 -0.569 0.000 0.893 99 L HN 0.378 nan 8.230 nan 0.000 0.433 100 A N -0.981 121.618 122.820 -0.367 0.000 1.898 100 A HA -0.097 4.219 4.320 -0.006 0.000 0.214 100 A C 2.449 179.916 177.584 -0.194 0.000 1.183 100 A CA 1.621 53.519 52.037 -0.232 0.000 0.622 100 A CB -0.307 18.619 19.000 -0.124 0.000 0.824 100 A HN 0.362 nan 8.150 nan 0.000 0.444 101 S N 0.622 116.200 115.700 -0.204 0.000 2.309 101 S HA -0.095 4.371 4.470 -0.006 0.000 0.206 101 S C 2.010 176.480 174.600 -0.217 0.000 1.028 101 S CA 1.307 59.416 58.200 -0.152 0.000 0.972 101 S CB -0.677 62.472 63.200 -0.085 0.000 0.961 101 S HN 0.842 nan 8.310 nan 0.000 0.449 102 S N 2.644 118.144 115.700 -0.332 0.000 2.776 102 S HA -0.092 4.374 4.470 -0.006 0.000 0.242 102 S C 0.677 175.046 174.600 -0.385 0.000 0.977 102 S CA 0.327 58.303 58.200 -0.372 0.000 0.985 102 S CB -1.178 61.650 63.200 -0.621 0.000 0.782 102 S HN 0.461 nan 8.310 nan 0.000 0.542 103 N N 1.254 119.755 118.700 -0.331 0.000 2.700 103 N HA -0.174 4.563 4.740 -0.006 0.000 0.265 103 N C -1.308 174.018 175.510 -0.307 0.000 0.975 103 N CA 0.804 53.689 53.050 -0.274 0.000 0.800 103 N CB -1.352 37.028 38.487 -0.178 0.000 0.908 103 N HN 0.528 nan 8.380 nan 0.000 0.551 104 S N 0.985 116.425 115.700 -0.435 0.000 2.592 104 S HA 0.207 4.673 4.470 -0.006 0.000 0.305 104 S C 0.707 175.061 174.600 -0.409 0.000 1.118 104 S CA -0.373 57.585 58.200 -0.403 0.000 1.075 104 S CB 0.908 63.812 63.200 -0.493 0.000 1.107 104 S HN 0.520 nan 8.310 nan 0.000 0.503 105 T N 0.338 114.704 114.554 -0.315 0.000 2.897 105 T HA 0.705 5.051 4.350 -0.006 0.000 0.278 105 T C -0.081 174.427 174.700 -0.320 0.000 0.981 105 T CA -0.685 61.234 62.100 -0.301 0.000 0.973 105 T CB 0.342 69.123 68.868 -0.145 0.000 1.092 105 T HN 0.228 nan 8.240 nan 0.000 0.543 106 F N 0.601 120.514 119.950 -0.062 0.000 2.378 106 F HA 0.421 4.944 4.527 -0.007 0.000 0.325 106 F C 1.366 177.155 175.800 -0.018 0.000 1.097 106 F CA -0.746 57.235 58.000 -0.032 0.000 1.079 106 F CB 1.024 40.002 39.000 -0.037 0.000 1.240 106 F HN 0.697 nan 8.300 nan 0.000 0.519 107 N N 2.500 121.326 118.700 0.210 0.000 2.791 107 N HA 0.321 5.057 4.740 -0.006 0.000 0.265 107 N C -0.760 174.837 175.510 0.145 0.000 1.580 107 N CA -0.009 53.118 53.050 0.129 0.000 0.809 107 N CB 0.197 38.738 38.487 0.089 0.000 1.178 107 N HN 0.601 nan 8.380 nan 0.000 0.499 108 L N 1.138 122.445 121.223 0.140 0.000 3.014 108 L HA 0.162 4.498 4.340 -0.006 0.000 0.263 108 L C 1.948 178.899 176.870 0.136 0.000 1.207 108 L CA -0.032 54.898 54.840 0.150 0.000 1.017 108 L CB 0.477 42.574 42.059 0.063 0.000 1.360 108 L HN 0.368 nan 8.230 nan 0.000 0.560 109 S N -1.670 114.088 115.700 0.097 0.000 2.465 109 S HA -0.114 4.353 4.470 -0.006 0.000 0.241 109 S C 1.448 176.087 174.600 0.065 0.000 1.000 109 S CA 1.324 59.565 58.200 0.068 0.000 0.964 109 S CB -0.123 63.106 63.200 0.048 0.000 0.763 109 S HN 0.341 nan 8.310 nan 0.000 0.512 110 S N 0.160 115.911 115.700 0.086 0.000 2.701 110 S HA 0.385 4.851 4.470 -0.006 0.000 0.242 110 S C -0.109 174.529 174.600 0.064 0.000 1.025 110 S CA -0.823 57.409 58.200 0.054 0.000 1.016 110 S CB -0.185 63.036 63.200 0.035 0.000 0.977 110 S HN 0.578 nan 8.310 nan 0.000 0.546 111 F N 3.475 123.428 119.950 0.005 0.000 2.607 111 F HA 0.357 4.881 4.527 -0.006 0.000 0.374 111 F C -0.220 175.579 175.800 -0.002 0.000 1.104 111 F CA 0.158 58.167 58.000 0.014 0.000 1.296 111 F CB 0.386 39.396 39.000 0.017 0.000 1.085 111 F HN 0.026 nan 8.300 nan 0.000 0.584 112 L N 6.608 127.225 121.223 -1.010 0.000 2.588 112 L HA 0.277 4.613 4.340 -0.006 0.000 0.263 112 L C -2.007 174.424 176.870 -0.732 0.000 0.935 112 L CA -0.480 53.990 54.840 -0.617 0.000 0.891 112 L CB 1.607 43.513 42.059 -0.255 0.000 1.318 112 L HN 0.692 nan 8.230 nan 0.000 0.409 113 D N 4.026 124.183 120.400 -0.405 0.000 2.454 113 D HA 0.348 4.984 4.640 -0.006 0.000 0.247 113 D C 0.228 176.564 176.300 0.060 0.000 1.129 113 D CA -0.098 53.834 54.000 -0.114 0.000 0.877 113 D CB 1.365 42.289 40.800 0.206 0.000 1.082 113 D HN 0.591 nan 8.370 nan 0.000 0.537 114 K N 1.194 121.624 120.400 0.050 0.000 2.370 114 K HA 0.242 4.558 4.320 -0.006 0.000 0.194 114 K C 1.087 177.730 176.600 0.071 0.000 1.070 114 K CA -0.129 56.211 56.287 0.087 0.000 0.998 114 K CB 0.950 33.483 32.500 0.056 0.000 0.911 114 K HN 0.338 nan 8.250 nan 0.000 0.533 115 G N 2.237 111.078 108.800 0.067 0.000 2.770 115 G HA2 0.087 4.043 3.960 -0.006 0.000 0.307 115 G HA3 0.087 4.043 3.960 -0.006 0.000 0.307 115 G C 0.050 175.016 174.900 0.109 0.000 0.863 115 G CA -0.257 44.885 45.100 0.070 0.000 1.595 115 G HN -0.018 nan 8.290 nan 0.000 0.496 121 G N -0.645 108.161 108.800 0.010 0.000 2.553 121 G HA2 0.293 4.250 3.960 -0.006 0.000 0.106 121 G HA3 0.293 4.250 3.960 -0.006 0.000 0.106 121 G C -0.114 174.791 174.900 0.009 0.000 1.126 121 G CA 0.233 45.338 45.100 0.008 0.000 1.075 121 G HN 0.629 nan 8.290 nan 0.000 0.472 122 M N 1.705 121.311 119.600 0.010 0.000 2.551 122 M HA 0.383 4.860 4.480 -0.006 0.000 0.252 122 M C 1.451 177.759 176.300 0.012 0.000 1.219 122 M CA 1.006 56.312 55.300 0.010 0.000 0.978 122 M CB 0.495 33.100 32.600 0.008 0.000 1.533 122 M HN 1.731 nan 8.290 nan 0.000 0.474 123 G N 0.625 109.434 108.800 0.015 0.000 2.136 123 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.242 123 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.242 123 G C -0.066 174.847 174.900 0.023 0.000 0.989 123 G CA -0.356 44.755 45.100 0.018 0.000 0.682 123 G HN 0.329 nan 8.290 nan 0.000 0.522 124 V N 1.860 121.789 119.914 0.025 0.000 2.485 124 V HA 0.318 4.434 4.120 -0.006 0.000 0.287 124 V C -0.705 175.415 176.094 0.043 0.000 1.022 124 V CA -0.761 61.557 62.300 0.031 0.000 1.067 124 V CB 0.535 32.376 31.823 0.031 0.000 0.967 124 V HN 0.320 nan 8.190 nan 0.000 0.479 125 P HA 0.298 nan 4.420 nan 0.000 0.275 125 P C 0.872 178.218 177.300 0.077 0.000 1.228 125 P CA -0.176 62.956 63.100 0.054 0.000 0.786 125 P CB 0.966 32.691 31.700 0.041 0.000 0.927 126 G N 0.656 109.518 108.800 0.103 0.000 2.887 126 G HA2 0.378 4.334 3.960 -0.006 0.000 0.211 126 G HA3 0.378 4.334 3.960 -0.006 0.000 0.211 126 G C 0.821 175.798 174.900 0.128 0.000 1.152 126 G CA 0.510 45.703 45.100 0.154 0.000 0.769 126 G HN 0.919 nan 8.290 nan 0.000 0.541 127 G N 1.453 110.305 108.800 0.087 0.000 2.574 127 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.286 127 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.286 127 G C 0.961 175.897 174.900 0.061 0.000 1.212 127 G CA 0.594 45.730 45.100 0.059 0.000 0.979 127 G HN 1.030 nan 8.290 nan 0.000 0.557 128 R N 0.176 120.702 120.500 0.044 0.000 2.449 128 R HA 0.512 4.848 4.340 -0.006 0.000 0.262 128 R C 2.175 178.506 176.300 0.051 0.000 1.006 128 R CA 0.609 56.741 56.100 0.053 0.000 1.104 128 R CB -0.202 30.116 30.300 0.030 0.000 1.206 128 R HN 0.531 nan 8.270 nan 0.000 0.538 129 M N 0.871 120.482 119.600 0.020 0.000 2.067 129 M HA -0.070 4.406 4.480 -0.006 0.000 0.260 129 M C 2.279 178.325 176.300 -0.423 0.000 1.069 129 M CA 2.242 57.466 55.300 -0.127 0.000 1.117 129 M CB -0.471 32.153 32.600 0.040 0.000 1.334 129 M HN 0.546 nan 8.290 nan 0.000 0.407 130 G N -0.873 107.772 108.800 -0.260 0.000 2.440 130 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.218 130 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.218 130 G C 1.347 176.183 174.900 -0.106 0.000 1.154 130 G CA 1.012 45.950 45.100 -0.270 0.000 0.767 130 G HN 0.460 nan 8.290 nan 0.000 0.552 131 Y N 1.760 121.994 120.300 -0.110 0.000 2.145 131 Y HA -0.101 4.446 4.550 -0.006 0.000 0.286 131 Y C 2.345 178.187 175.900 -0.097 0.000 1.145 131 Y CA 2.065 60.116 58.100 -0.080 0.000 1.148 131 Y CB -0.028 38.396 38.460 -0.060 0.000 0.981 131 Y HN 0.187 nan 8.280 nan 0.000 0.507 132 D N -0.602 119.768 120.400 -0.050 0.000 2.269 132 D HA -0.120 4.516 4.640 -0.006 0.000 0.208 132 D C 1.924 178.165 176.300 -0.098 0.000 0.963 132 D CA 0.864 54.804 54.000 -0.100 0.000 0.864 132 D CB -0.017 40.793 40.800 0.016 0.000 0.936 132 D HN 0.389 nan 8.370 nan 0.000 0.505 133 M N -0.006 119.466 119.600 -0.213 0.000 2.447 133 M HA 0.034 4.510 4.480 -0.006 0.000 0.264 133 M C 2.065 178.362 176.300 -0.005 0.000 1.095 133 M CA 0.407 55.639 55.300 -0.113 0.000 1.125 133 M CB -0.409 31.794 32.600 -0.662 0.000 1.389 133 M HN -0.167 nan 8.290 nan 0.000 0.459 134 S N 1.420 117.079 115.700 -0.069 0.000 2.365 134 S HA -0.109 4.357 4.470 -0.006 0.000 0.225 134 S C -0.659 173.888 174.600 -0.088 0.000 1.039 134 S CA 1.541 59.772 58.200 0.050 0.000 1.033 134 S CB -1.333 61.849 63.200 -0.029 0.000 0.887 134 S HN 0.303 nan 8.310 nan 0.000 0.447 135 P HA -0.025 nan 4.420 nan 0.000 0.217 135 P C 0.948 177.945 177.300 -0.504 0.000 1.150 135 P CA 0.996 63.816 63.100 -0.467 0.000 0.832 135 P CB -0.143 31.122 31.700 -0.726 0.000 0.787 136 F N -1.090 118.771 119.950 -0.148 0.000 2.186 136 F HA -0.080 4.443 4.527 -0.007 0.000 0.299 136 F C 2.326 178.068 175.800 -0.097 0.000 1.090 136 F CA 0.821 58.749 58.000 -0.120 0.000 1.307 136 F CB -0.931 38.046 39.000 -0.039 0.000 1.019 136 F HN -0.200 nan 8.300 nan 0.000 0.489 137 I N -0.083 120.395 120.570 -0.154 0.000 2.226 137 I HA -0.292 3.874 4.170 -0.006 0.000 0.245 137 I C 2.481 178.518 176.117 -0.134 0.000 1.100 137 I CA 1.326 62.409 61.300 -0.362 0.000 1.374 137 I CB -0.346 37.393 38.000 -0.434 0.000 1.057 137 I HN 0.084 nan 8.210 nan 0.000 0.413 138 R N 0.449 120.918 120.500 -0.050 0.000 2.070 138 R HA -0.130 4.206 4.340 -0.006 0.000 0.233 138 R C 2.441 178.771 176.300 0.050 0.000 1.137 138 R CA 1.314 57.415 56.100 0.002 0.000 0.945 138 R CB -0.386 29.914 30.300 -0.000 0.000 0.845 138 R HN 0.330 nan 8.270 nan 0.000 0.430 139 R N -0.543 120.005 120.500 0.080 0.000 2.096 139 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 139 R C 2.149 178.670 176.300 0.369 0.000 1.127 139 R CA 1.435 57.654 56.100 0.199 0.000 0.968 139 R CB -0.376 30.043 30.300 0.198 0.000 0.861 139 R HN 0.253 nan 8.270 nan 0.000 0.440 140 Y N 1.016 121.461 120.300 0.242 0.000 2.220 140 Y HA -0.068 4.478 4.550 -0.007 0.000 0.291 140 Y C 2.237 178.185 175.900 0.081 0.000 1.129 140 Y CA 0.885 59.117 58.100 0.221 0.000 1.161 140 Y CB -0.524 38.044 38.460 0.178 0.000 0.997 140 Y HN 0.026 nan 8.280 nan 0.000 0.522 141 A N 0.292 123.093 122.820 -0.032 0.000 1.902 141 A HA -0.234 4.082 4.320 -0.006 0.000 0.217 141 A C 2.331 179.900 177.584 -0.025 0.000 1.181 141 A CA 1.991 53.917 52.037 -0.185 0.000 0.623 141 A CB -0.771 18.126 19.000 -0.171 0.000 0.818 141 A HN 0.489 nan 8.150 nan 0.000 0.443 142 K N -1.797 118.632 120.400 0.049 0.000 2.097 142 K HA -0.206 4.110 4.320 -0.006 0.000 0.206 142 K C 1.921 178.557 176.600 0.059 0.000 1.049 142 K CA 1.732 58.058 56.287 0.065 0.000 0.933 142 K CB -0.370 32.183 32.500 0.088 0.000 0.717 142 K HN 0.554 nan 8.250 nan 0.000 0.442 143 Y N 1.368 121.663 120.300 -0.008 0.000 2.200 143 Y HA -0.129 4.416 4.550 -0.007 0.000 0.290 143 Y C 1.586 177.413 175.900 -0.121 0.000 1.137 143 Y CA 1.321 59.398 58.100 -0.037 0.000 1.163 143 Y CB -0.170 38.290 38.460 -0.000 0.000 0.988 143 Y HN -0.015 nan 8.280 nan 0.000 0.518 144 L N 0.236 121.235 121.223 -0.373 0.000 2.046 144 L HA -0.255 4.081 4.340 -0.006 0.000 0.208 144 L C 2.075 178.799 176.870 -0.244 0.000 1.077 144 L CA 1.436 56.024 54.840 -0.420 0.000 0.747 144 L CB -0.716 41.189 42.059 -0.257 0.000 0.896 144 L HN 0.279 nan 8.230 nan 0.000 0.432 145 N N 0.036 118.674 118.700 -0.103 0.000 2.188 145 N HA -0.202 4.534 4.740 -0.006 0.000 0.184 145 N C 1.826 177.248 175.510 -0.147 0.000 1.018 145 N CA 1.073 54.071 53.050 -0.087 0.000 0.858 145 N CB -0.127 38.348 38.487 -0.019 0.000 0.989 145 N HN 0.290 nan 8.380 nan 0.000 0.426 146 E N 1.374 121.467 120.200 -0.178 0.000 2.204 146 E HA -0.070 4.276 4.350 -0.006 0.000 0.194 146 E C 1.782 178.250 176.600 -0.220 0.000 0.989 146 E CA 0.942 57.245 56.400 -0.161 0.000 0.824 146 E CB 0.031 29.669 29.700 -0.103 0.000 0.756 146 E HN 0.245 nan 8.360 nan 0.000 0.477 147 K N -0.606 119.564 120.400 -0.384 0.000 2.057 147 K HA -0.068 4.248 4.320 -0.006 0.000 0.206 147 K C 2.225 178.724 176.600 -0.169 0.000 1.050 147 K CA 1.336 57.422 56.287 -0.334 0.000 0.935 147 K CB -0.162 32.035 32.500 -0.505 0.000 0.715 147 K HN 0.019 nan 8.250 nan 0.000 0.439 148 S N 1.108 116.697 115.700 -0.186 0.000 2.356 148 S HA -0.120 4.346 4.470 -0.006 0.000 0.223 148 S C 1.787 176.326 174.600 -0.103 0.000 1.032 148 S CA 1.136 59.239 58.200 -0.161 0.000 1.005 148 S CB -0.223 62.853 63.200 -0.206 0.000 0.867 148 S HN 0.338 nan 8.310 nan 0.000 0.449 149 L N 0.832 121.990 121.223 -0.109 0.000 2.042 149 L HA -0.135 4.202 4.340 -0.006 0.000 0.210 149 L C 2.500 179.325 176.870 -0.075 0.000 1.076 149 L CA 1.755 56.544 54.840 -0.086 0.000 0.749 149 L CB -0.481 41.532 42.059 -0.077 0.000 0.893 149 L HN 0.317 nan 8.230 nan 0.000 0.432 150 S N -1.473 114.186 115.700 -0.068 0.000 2.368 150 S HA -0.298 4.168 4.470 -0.006 0.000 0.225 150 S C 2.002 176.489 174.600 -0.189 0.000 1.030 150 S CA 1.494 59.652 58.200 -0.069 0.000 0.999 150 S CB -0.545 62.669 63.200 0.024 0.000 0.844 150 S HN 0.629 nan 8.310 nan 0.000 0.459 151 Y N 1.885 122.023 120.300 -0.269 0.000 2.242 151 Y HA -0.003 4.543 4.550 -0.007 0.000 0.291 151 Y C 2.513 178.250 175.900 -0.272 0.000 1.137 151 Y CA 1.887 59.795 58.100 -0.319 0.000 1.181 151 Y CB -0.207 38.117 38.460 -0.226 0.000 0.989 151 Y HN 0.227 nan 8.280 nan 0.000 0.527 152 R N 0.116 120.621 120.500 0.009 0.000 2.092 152 R HA -0.129 4.207 4.340 -0.006 0.000 0.231 152 R C 2.151 178.375 176.300 -0.127 0.000 1.119 152 R CA 1.278 57.357 56.100 -0.035 0.000 0.970 152 R CB -0.410 29.859 30.300 -0.052 0.000 0.864 152 R HN 0.369 nan 8.270 nan 0.000 0.440 153 A N -0.090 122.630 122.820 -0.166 0.000 2.067 153 A HA 0.020 4.336 4.320 -0.006 0.000 0.217 153 A C 1.843 179.269 177.584 -0.263 0.000 1.156 153 A CA 0.762 52.697 52.037 -0.172 0.000 0.683 153 A CB 0.087 19.012 19.000 -0.125 0.000 0.808 153 A HN 0.270 nan 8.150 nan 0.000 0.455 154 M N -2.805 116.510 119.600 -0.476 0.000 2.571 154 M HA 0.353 4.829 4.480 -0.006 0.000 0.259 154 M C 1.378 177.297 176.300 -0.634 0.000 1.205 154 M CA 1.030 55.909 55.300 -0.702 0.000 1.138 154 M CB -0.307 31.404 32.600 -1.481 0.000 1.329 154 M HN 0.898 nan 8.290 nan 0.000 0.503 155 A N 1.387 123.794 122.820 -0.689 0.000 3.080 155 A HA -0.207 4.109 4.320 -0.006 0.000 0.254 155 A C 0.089 177.195 177.584 -0.797 0.000 1.277 155 A CA 1.273 52.965 52.037 -0.576 0.000 1.065 155 A CB -2.440 16.443 19.000 -0.195 0.000 1.160 155 A HN 0.676 nan 8.150 nan 0.000 0.886 156 F N -2.678 116.579 119.950 -1.156 0.000 2.713 156 F HA 0.721 5.250 4.527 0.003 0.000 0.311 156 F C -0.925 174.450 175.800 -0.708 0.000 1.141 156 F CA -1.280 56.188 58.000 -0.887 0.000 0.939 156 F CB 0.557 39.297 39.000 -0.432 0.000 1.325 156 F HN -0.019 nan 8.300 nan 0.000 0.453 157 D N 2.029 122.469 120.400 0.067 0.000 2.380 157 D HA 0.245 4.881 4.640 -0.006 0.000 0.230 157 D C 0.731 177.171 176.300 0.233 0.000 1.154 157 D CA -0.290 53.814 54.000 0.173 0.000 0.859 157 D CB 0.298 41.279 40.800 0.301 0.000 1.045 157 D HN 0.559 nan 8.370 nan 0.000 0.495 158 F N 1.448 121.502 119.950 0.173 0.000 2.147 158 F HA -0.293 4.228 4.527 -0.009 0.000 0.301 158 F C 2.546 178.432 175.800 0.144 0.000 1.084 158 F CA 0.665 58.789 58.000 0.206 0.000 1.268 158 F CB -0.002 39.050 39.000 0.087 0.000 1.009 158 F HN 0.440 nan 8.300 nan 0.000 0.486 159 C N 0.273 119.753 119.300 0.300 0.000 2.525 159 C HA -0.042 4.414 4.460 -0.006 0.000 0.279 159 C C 1.688 176.753 174.990 0.125 0.000 1.437 159 C CA 0.618 59.741 59.018 0.175 0.000 1.704 159 C CB -1.670 26.148 27.740 0.129 0.000 1.672 159 C HN 0.351 nan 8.230 nan 0.000 0.582 160 K N 0.010 120.501 120.400 0.152 0.000 2.520 160 K HA 0.130 4.446 4.320 -0.006 0.000 0.206 160 K C 0.661 177.306 176.600 0.075 0.000 1.122 160 K CA 0.029 56.376 56.287 0.100 0.000 1.045 160 K CB 0.638 33.197 32.500 0.098 0.000 0.932 160 K HN 0.398 nan 8.250 nan 0.000 0.571 168 G N 2.954 111.483 108.800 -0.452 0.000 2.842 168 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.242 168 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.242 168 G C -0.198 174.472 174.900 -0.382 0.000 1.135 168 G CA 0.114 44.836 45.100 -0.629 0.000 1.048 168 G HN 0.509 nan 8.290 nan 0.000 0.530 169 S N 0.439 116.026 115.700 -0.187 0.000 2.481 169 S HA 0.461 4.927 4.470 -0.006 0.000 0.276 169 S C 1.842 176.428 174.600 -0.024 0.000 1.247 169 S CA -0.763 57.386 58.200 -0.085 0.000 1.053 169 S CB 0.362 63.522 63.200 -0.066 0.000 0.925 169 S HN 0.406 nan 8.310 nan 0.000 0.491 170 L N 4.481 125.720 121.223 0.026 0.000 2.156 170 L HA 0.026 4.362 4.340 -0.006 0.000 0.208 170 L C 2.585 179.461 176.870 0.009 0.000 1.095 170 L CA 1.225 56.097 54.840 0.053 0.000 0.770 170 L CB -1.122 40.985 42.059 0.079 0.000 0.914 170 L HN 0.639 nan 8.230 nan 0.000 0.439 171 R N 0.241 120.735 120.500 -0.010 0.000 2.096 171 R HA -0.078 4.258 4.340 -0.006 0.000 0.235 171 R C 2.243 178.531 176.300 -0.021 0.000 1.127 171 R CA 1.732 57.818 56.100 -0.023 0.000 0.968 171 R CB -0.239 30.045 30.300 -0.028 0.000 0.861 171 R HN 0.184 nan 8.270 nan 0.000 0.440 172 S N -0.499 115.189 115.700 -0.020 0.000 2.503 172 S HA 0.176 4.642 4.470 -0.006 0.000 0.215 172 S C 0.677 175.268 174.600 -0.015 0.000 1.003 172 S CA -0.276 57.912 58.200 -0.020 0.000 0.910 172 S CB -0.088 63.097 63.200 -0.026 0.000 0.790 172 S HN 0.334 nan 8.310 nan 0.000 0.514 173 M N 3.538 123.131 119.600 -0.011 0.000 2.185 173 M HA -0.073 4.403 4.480 -0.006 0.000 0.308 173 M C 0.428 176.727 176.300 -0.001 0.000 0.967 173 M CA 0.553 55.852 55.300 -0.002 0.000 1.027 173 M CB 0.361 32.973 32.600 0.019 0.000 1.463 173 M HN 0.334 nan 8.290 nan 0.000 0.431 174 N N 3.245 121.944 118.700 -0.000 0.000 2.495 174 N HA 0.283 5.019 4.740 -0.006 0.000 0.280 174 N C 0.404 175.911 175.510 -0.005 0.000 1.168 174 N CA 0.054 53.104 53.050 -0.001 0.000 0.978 174 N CB 1.049 39.537 38.487 0.001 0.000 1.191 174 N HN 0.822 nan 8.380 nan 0.000 0.497 175 A N 1.514 124.331 122.820 -0.006 0.000 1.894 175 A HA -0.330 3.987 4.320 -0.006 0.000 0.220 175 A C 2.004 179.550 177.584 -0.064 0.000 1.237 175 A CA 2.435 54.458 52.037 -0.023 0.000 0.660 175 A CB -1.158 17.841 19.000 -0.002 0.000 0.835 175 A HN 0.902 nan 8.150 nan 0.000 0.461 176 E N -0.380 119.784 120.200 -0.059 0.000 2.077 176 E HA -0.176 4.170 4.350 -0.006 0.000 0.193 176 E C 2.025 178.588 176.600 -0.061 0.000 0.989 176 E CA 1.854 58.196 56.400 -0.097 0.000 0.800 176 E CB -0.214 29.467 29.700 -0.032 0.000 0.746 176 E HN 0.640 nan 8.360 nan 0.000 0.452 177 K N -0.541 119.846 120.400 -0.021 0.000 2.097 177 K HA -0.115 4.201 4.320 -0.006 0.000 0.205 177 K C 2.063 178.673 176.600 0.018 0.000 1.050 177 K CA 0.978 57.267 56.287 0.005 0.000 0.938 177 K CB -0.188 32.322 32.500 0.017 0.000 0.718 177 K HN 0.160 nan 8.250 nan 0.000 0.442 178 L N 1.460 122.687 121.223 0.007 0.000 2.017 178 L HA -0.140 4.196 4.340 -0.006 0.000 0.208 178 L C 1.823 178.699 176.870 0.011 0.000 1.073 178 L CA 1.614 56.466 54.840 0.020 0.000 0.745 178 L CB -0.364 41.697 42.059 0.003 0.000 0.894 178 L HN 0.206 nan 8.230 nan 0.000 0.432 179 L N -0.448 120.755 121.223 -0.035 0.000 2.362 179 L HA -0.169 4.167 4.340 -0.006 0.000 0.219 179 L C 2.074 178.931 176.870 -0.021 0.000 1.134 179 L CA 1.291 56.103 54.840 -0.047 0.000 0.807 179 L CB -0.502 41.473 42.059 -0.141 0.000 0.927 179 L HN 0.425 nan 8.230 nan 0.000 0.447 180 K N -2.465 117.929 120.400 -0.010 0.000 2.353 180 K HA 0.099 4.416 4.320 -0.006 0.000 0.195 180 K C 1.328 177.949 176.600 0.035 0.000 1.031 180 K CA 0.426 56.716 56.287 0.005 0.000 1.079 180 K CB -0.024 32.474 32.500 -0.004 0.000 0.857 180 K HN -0.155 nan 8.250 nan 0.000 0.535 181 T N 0.764 115.357 114.554 0.066 0.000 3.033 181 T HA 0.224 4.570 4.350 -0.006 0.000 0.248 181 T C 1.487 176.258 174.700 0.119 0.000 1.040 181 T CA 0.285 62.467 62.100 0.137 0.000 1.133 181 T CB -0.130 68.859 68.868 0.203 0.000 0.895 181 T HN 0.031 nan 8.240 nan 0.000 0.465 182 L N 1.119 122.385 121.223 0.070 0.000 2.042 182 L HA -0.064 4.272 4.340 -0.006 0.000 0.210 182 L C -0.665 176.206 176.870 0.001 0.000 1.076 182 L CA 1.508 56.374 54.840 0.043 0.000 0.749 182 L CB -1.407 40.709 42.059 0.096 0.000 0.893 182 L HN 0.188 nan 8.230 nan 0.000 0.432 183 P HA -0.128 nan 4.420 nan 0.000 0.217 183 P C 1.866 179.157 177.300 -0.015 0.000 1.150 183 P CA 1.086 64.191 63.100 0.008 0.000 0.832 183 P CB 0.113 31.825 31.700 0.019 0.000 0.787 184 V N -0.526 119.396 119.914 0.013 0.000 2.379 184 V HA -0.181 3.935 4.120 -0.006 0.000 0.245 184 V C 2.330 178.425 176.094 0.002 0.000 1.044 184 V CA 1.385 63.711 62.300 0.043 0.000 1.036 184 V CB -1.219 30.669 31.823 0.109 0.000 0.664 184 V HN 0.059 nan 8.190 nan 0.000 0.453 185 L N 0.196 121.319 121.223 -0.166 0.000 2.046 185 L HA -0.185 4.152 4.340 -0.006 0.000 0.208 185 L C 2.442 179.020 176.870 -0.488 0.000 1.077 185 L CA 2.092 56.552 54.840 -0.635 0.000 0.747 185 L CB -0.912 40.536 42.059 -1.019 0.000 0.896 185 L HN 0.367 nan 8.230 nan 0.000 0.432 186 Q N -0.816 118.731 119.800 -0.422 0.000 2.124 186 Q HA -0.205 4.131 4.340 -0.006 0.000 0.202 186 Q C 2.073 177.966 176.000 -0.178 0.000 0.977 186 Q CA 1.747 57.321 55.803 -0.381 0.000 0.850 186 Q CB -0.129 28.502 28.738 -0.178 0.000 0.901 186 Q HN 0.678 nan 8.270 nan 0.000 0.429 187 A N 0.575 123.335 122.820 -0.101 0.000 1.930 187 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 187 A C 1.943 179.517 177.584 -0.017 0.000 1.175 187 A CA 1.506 53.520 52.037 -0.038 0.000 0.627 187 A CB -0.610 18.380 19.000 -0.017 0.000 0.815 187 A HN 0.562 nan 8.150 nan 0.000 0.443 188 Q N -0.835 118.948 119.800 -0.028 0.000 2.079 188 Q HA -0.161 4.175 4.340 -0.006 0.000 0.200 188 Q C 1.962 178.014 176.000 0.087 0.000 0.974 188 Q CA 1.655 57.481 55.803 0.039 0.000 0.840 188 Q CB -0.225 28.546 28.738 0.055 0.000 0.898 188 Q HN 0.529 nan 8.270 nan 0.000 0.430 189 L N 1.162 122.353 121.223 -0.054 0.000 2.093 189 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 189 L C 1.456 178.313 176.870 -0.021 0.000 1.085 189 L CA 1.934 56.731 54.840 -0.070 0.000 0.755 189 L CB -0.469 41.473 42.059 -0.195 0.000 0.904 189 L HN 0.182 nan 8.230 nan 0.000 0.435 190 D N 0.080 120.475 120.400 -0.009 0.000 2.117 190 D HA -0.154 4.482 4.640 -0.006 0.000 0.197 190 D C 2.221 178.569 176.300 0.079 0.000 0.987 190 D CA 1.564 55.582 54.000 0.029 0.000 0.829 190 D CB -0.226 40.588 40.800 0.023 0.000 0.961 190 D HN 0.496 nan 8.370 nan 0.000 0.460 191 A N 0.836 123.728 122.820 0.121 0.000 1.933 191 A HA -0.124 4.192 4.320 -0.006 0.000 0.218 191 A C 2.284 180.019 177.584 0.251 0.000 1.175 191 A CA 0.911 53.068 52.037 0.200 0.000 0.628 191 A CB -0.792 18.345 19.000 0.229 0.000 0.814 191 A HN 0.286 nan 8.150 nan 0.000 0.444 192 L N -0.645 120.681 121.223 0.171 0.000 2.056 192 L HA -0.096 4.241 4.340 -0.006 0.000 0.207 192 L C 2.272 179.145 176.870 0.004 0.000 1.078 192 L CA 1.283 55.996 54.840 -0.212 0.000 0.749 192 L CB -0.187 41.564 42.059 -0.513 0.000 0.901 192 L HN 0.402 nan 8.230 nan 0.000 0.433 193 L N -0.568 120.682 121.223 0.044 0.000 2.362 193 L HA -0.162 4.174 4.340 -0.006 0.000 0.219 193 L C 2.236 179.248 176.870 0.237 0.000 1.134 193 L CA 0.745 55.677 54.840 0.154 0.000 0.807 193 L CB -0.430 41.681 42.059 0.087 0.000 0.927 193 L HN 0.318 nan 8.230 nan 0.000 0.447 194 E N -0.381 119.939 120.200 0.201 0.000 2.409 194 E HA -0.226 4.121 4.350 -0.006 0.000 0.198 194 E C 1.852 178.605 176.600 0.255 0.000 1.024 194 E CA 0.571 57.082 56.400 0.185 0.000 0.861 194 E CB -0.042 29.746 29.700 0.147 0.000 0.788 194 E HN 0.364 nan 8.360 nan 0.000 0.521 195 F N 2.360 122.439 119.950 0.214 0.000 2.091 195 F HA -0.252 4.272 4.527 -0.005 0.000 0.299 195 F C 0.747 176.751 175.800 0.340 0.000 1.103 195 F CA 1.817 60.002 58.000 0.309 0.000 1.228 195 F CB -0.204 39.022 39.000 0.377 0.000 0.984 195 F HN -0.032 nan 8.300 nan 0.000 0.477 196 D N -0.169 120.448 120.400 0.361 0.000 2.980 196 D HA -0.250 4.386 4.640 -0.006 0.000 0.218 196 D C -0.335 176.047 176.300 0.136 0.000 1.225 196 D CA 0.762 54.890 54.000 0.214 0.000 0.804 196 D CB -1.046 39.827 40.800 0.123 0.000 0.906 196 D HN 0.481 nan 8.370 nan 0.000 0.396 197 C N 1.367 120.738 119.300 0.119 0.000 2.399 197 C HA 0.840 5.296 4.460 -0.006 0.000 0.348 197 C C 0.343 175.278 174.990 -0.092 0.000 1.183 197 C CA -0.896 58.106 59.018 -0.027 0.000 2.023 197 C CB 1.590 29.134 27.740 -0.327 0.000 2.361 197 C HN 0.516 nan 8.230 nan 0.000 0.521 198 Q N 0.651 120.378 119.800 -0.122 0.000 2.241 198 Q HA 0.334 4.670 4.340 -0.006 0.000 0.262 198 Q C 1.126 176.995 176.000 -0.219 0.000 1.014 198 Q CA -0.382 55.342 55.803 -0.132 0.000 0.885 198 Q CB 1.829 30.524 28.738 -0.072 0.000 1.311 198 Q HN 0.891 nan 8.270 nan 0.000 0.461 199 S N 1.325 116.902 115.700 -0.205 0.000 2.387 199 S HA -0.185 4.281 4.470 -0.006 0.000 0.230 199 S C 1.398 175.879 174.600 -0.198 0.000 1.035 199 S CA 2.171 60.232 58.200 -0.231 0.000 1.014 199 S CB -0.270 62.828 63.200 -0.171 0.000 0.836 199 S HN 0.805 nan 8.310 nan 0.000 0.466 200 N N 0.471 119.085 118.700 -0.143 0.000 2.453 200 N HA -0.113 4.623 4.740 -0.006 0.000 0.183 200 N C 0.752 176.183 175.510 -0.133 0.000 1.041 200 N CA 1.169 54.150 53.050 -0.115 0.000 0.900 200 N CB -0.589 37.854 38.487 -0.074 0.000 0.961 200 N HN 0.403 nan 8.380 nan 0.000 0.443 201 D N 0.993 121.284 120.400 -0.182 0.000 2.224 201 D HA 0.047 4.683 4.640 -0.006 0.000 0.205 201 D C 0.640 176.749 176.300 -0.319 0.000 0.965 201 D CA 0.335 54.188 54.000 -0.245 0.000 0.852 201 D CB 0.161 40.733 40.800 -0.379 0.000 0.947 201 D HN 0.323 nan 8.370 nan 0.000 0.494 202 L N 1.797 122.827 121.223 -0.321 0.000 2.384 202 L HA 0.092 4.428 4.340 -0.006 0.000 0.258 202 L C 0.878 177.633 176.870 -0.192 0.000 1.266 202 L CA -0.132 54.531 54.840 -0.296 0.000 1.162 202 L CB -0.111 41.717 42.059 -0.385 0.000 1.375 202 L HN -0.095 nan 8.230 nan 0.000 0.420 203 S N -0.624 114.987 115.700 -0.150 0.000 2.650 203 S HA 0.206 4.673 4.470 -0.006 0.000 0.240 203 S C 0.151 174.722 174.600 -0.048 0.000 1.007 203 S CA -0.742 57.403 58.200 -0.092 0.000 0.984 203 S CB -0.098 63.055 63.200 -0.078 0.000 0.910 203 S HN 0.687 nan 8.310 nan 0.000 0.509 204 N N -0.877 117.798 118.700 -0.042 0.000 2.708 204 N HA 0.296 5.033 4.740 -0.006 0.000 0.257 204 N C 0.806 176.305 175.510 -0.018 0.000 1.373 204 N CA -0.518 52.536 53.050 0.007 0.000 0.843 204 N CB 0.828 39.374 38.487 0.099 0.000 1.503 204 N HN 0.009 nan 8.380 nan 0.000 0.504 205 G N 0.023 108.817 108.800 -0.009 0.000 2.470 205 G HA2 -0.106 3.851 3.960 -0.006 0.000 0.220 205 G HA3 -0.106 3.851 3.960 -0.006 0.000 0.220 205 G C 1.114 175.976 174.900 -0.063 0.000 1.121 205 G CA 1.010 46.091 45.100 -0.033 0.000 0.766 205 G HN 0.326 nan 8.290 nan 0.000 0.553 206 V N 0.838 120.712 119.914 -0.067 0.000 2.273 206 V HA -0.047 4.070 4.120 -0.006 0.000 0.242 206 V C 2.497 178.367 176.094 -0.373 0.000 1.035 206 V CA 1.426 63.615 62.300 -0.185 0.000 1.013 206 V CB -0.431 31.311 31.823 -0.134 0.000 0.652 206 V HN 0.418 nan 8.190 nan 0.000 0.452 207 I N 0.271 120.631 120.570 -0.351 0.000 2.361 207 I HA -0.251 3.916 4.170 -0.006 0.000 0.251 207 I C 2.361 178.391 176.117 -0.146 0.000 1.133 207 I CA 1.556 62.654 61.300 -0.337 0.000 1.413 207 I CB -0.285 37.617 38.000 -0.163 0.000 1.073 207 I HN 0.422 nan 8.210 nan 0.000 0.424 208 N N 0.613 119.248 118.700 -0.108 0.000 2.069 208 N HA -0.271 4.465 4.740 -0.006 0.000 0.191 208 N C 1.967 177.485 175.510 0.013 0.000 1.031 208 N CA 1.925 54.953 53.050 -0.036 0.000 0.852 208 N CB -0.243 38.215 38.487 -0.048 0.000 1.018 208 N HN 0.429 nan 8.380 nan 0.000 0.423 209 M N 1.349 120.928 119.600 -0.036 0.000 2.117 209 M HA -0.176 4.300 4.480 -0.006 0.000 0.262 209 M C 2.465 178.771 176.300 0.010 0.000 1.065 209 M CA 1.615 56.913 55.300 -0.004 0.000 1.114 209 M CB -0.072 32.518 32.600 -0.017 0.000 1.361 209 M HN 0.150 nan 8.290 nan 0.000 0.408 210 S N -0.166 115.483 115.700 -0.085 0.000 2.382 210 S HA -0.203 4.263 4.470 -0.006 0.000 0.228 210 S C 1.791 176.303 174.600 -0.146 0.000 1.027 210 S CA 1.215 59.307 58.200 -0.179 0.000 0.991 210 S CB -1.136 61.751 63.200 -0.522 0.000 0.823 210 S HN 0.625 nan 8.310 nan 0.000 0.469 211 F N 1.857 121.677 119.950 -0.216 0.000 2.234 211 F HA 0.121 4.645 4.527 -0.005 0.000 0.299 211 F C 2.369 178.188 175.800 0.031 0.000 1.087 211 F CA 1.497 59.399 58.000 -0.164 0.000 1.340 211 F CB -0.353 38.580 39.000 -0.113 0.000 1.031 211 F HN 0.255 nan 8.300 nan 0.000 0.500 212 M N -0.340 119.299 119.600 0.065 0.000 2.099 212 M HA -0.183 4.293 4.480 -0.006 0.000 0.262 212 M C 1.930 178.285 176.300 0.092 0.000 1.067 212 M CA 1.854 57.196 55.300 0.070 0.000 1.124 212 M CB -0.358 32.294 32.600 0.086 0.000 1.353 212 M HN 0.264 nan 8.290 nan 0.000 0.410 213 L N 0.210 121.481 121.223 0.081 0.000 2.141 213 L HA -0.197 4.139 4.340 -0.006 0.000 0.209 213 L C 2.351 179.283 176.870 0.103 0.000 1.094 213 L CA 0.877 55.749 54.840 0.053 0.000 0.763 213 L CB -0.608 41.449 42.059 -0.003 0.000 0.908 213 L HN 0.399 nan 8.230 nan 0.000 0.437 214 L N -1.380 119.889 121.223 0.076 0.000 2.056 214 L HA -0.225 4.111 4.340 -0.006 0.000 0.207 214 L C 2.551 179.334 176.870 -0.145 0.000 1.078 214 L CA 1.178 55.986 54.840 -0.053 0.000 0.749 214 L CB -0.501 41.403 42.059 -0.257 0.000 0.901 214 L HN 0.185 nan 8.230 nan 0.000 0.433 215 F N 1.079 120.873 119.950 -0.260 0.000 2.095 215 F HA -0.231 4.293 4.527 -0.006 0.000 0.298 215 F C 2.710 178.453 175.800 -0.094 0.000 1.104 215 F CA 1.560 59.460 58.000 -0.166 0.000 1.232 215 F CB -0.186 38.710 39.000 -0.174 0.000 0.987 215 F HN -0.141 nan 8.300 nan 0.000 0.475 216 R N 0.089 120.595 120.500 0.010 0.000 2.105 216 R HA -0.170 4.166 4.340 -0.006 0.000 0.239 216 R C 1.824 178.057 176.300 -0.112 0.000 1.135 216 R CA 1.704 57.781 56.100 -0.039 0.000 0.967 216 R CB -0.623 29.737 30.300 0.100 0.000 0.861 216 R HN 0.309 nan 8.270 nan 0.000 0.442 217 D N 0.595 120.955 120.400 -0.065 0.000 2.117 217 D HA -0.131 4.505 4.640 -0.006 0.000 0.198 217 D C 1.771 178.005 176.300 -0.110 0.000 0.982 217 D CA 0.689 54.687 54.000 -0.004 0.000 0.828 217 D CB -0.156 40.743 40.800 0.164 0.000 0.967 217 D HN 0.026 nan 8.370 nan 0.000 0.464 218 L N 0.471 121.523 121.223 -0.285 0.000 2.042 218 L HA -0.170 4.166 4.340 -0.006 0.000 0.210 218 L C 1.881 178.599 176.870 -0.253 0.000 1.076 218 L CA 1.318 55.935 54.840 -0.372 0.000 0.749 218 L CB -0.270 41.358 42.059 -0.719 0.000 0.893 218 L HN -0.021 nan 8.230 nan 0.000 0.432 219 I N -0.221 120.134 120.570 -0.358 0.000 2.127 219 I HA -0.257 3.909 4.170 -0.006 0.000 0.241 219 I C 2.689 178.807 176.117 0.002 0.000 1.075 219 I CA 1.364 62.543 61.300 -0.202 0.000 1.334 219 I CB -1.494 36.315 38.000 -0.319 0.000 1.040 219 I HN 0.363 nan 8.210 nan 0.000 0.405 220 R N 0.125 120.610 120.500 -0.025 0.000 2.081 220 R HA -0.122 4.214 4.340 -0.006 0.000 0.235 220 R C 2.193 178.523 176.300 0.049 0.000 1.131 220 R CA 0.982 57.100 56.100 0.030 0.000 0.960 220 R CB -0.932 29.392 30.300 0.039 0.000 0.856 220 R HN 0.264 nan 8.270 nan 0.000 0.436 221 L N 0.133 121.376 121.223 0.033 0.000 2.056 221 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 221 L C 2.196 179.104 176.870 0.063 0.000 1.078 221 L CA 1.329 56.175 54.840 0.009 0.000 0.749 221 L CB -0.945 41.096 42.059 -0.029 0.000 0.901 221 L HN 0.036 nan 8.230 nan 0.000 0.433 222 F N 0.397 120.326 119.950 -0.035 0.000 2.095 222 F HA -0.236 4.288 4.527 -0.004 0.000 0.298 222 F C 2.321 178.176 175.800 0.092 0.000 1.104 222 F CA 1.431 59.459 58.000 0.046 0.000 1.232 222 F CB -0.627 38.356 39.000 -0.027 0.000 0.987 222 F HN 0.071 nan 8.300 nan 0.000 0.475 223 A N -0.499 122.250 122.820 -0.119 0.000 1.902 223 A HA -0.219 4.097 4.320 -0.006 0.000 0.217 223 A C 2.395 179.902 177.584 -0.128 0.000 1.181 223 A CA 1.842 53.768 52.037 -0.186 0.000 0.623 223 A CB -1.683 17.298 19.000 -0.032 0.000 0.818 223 A HN 0.577 nan 8.150 nan 0.000 0.443 224 C N -2.352 116.925 119.300 -0.039 0.000 2.446 224 C HA -0.065 4.392 4.460 -0.006 0.000 0.277 224 C C 2.473 177.465 174.990 0.003 0.000 1.275 224 C CA 0.973 59.987 59.018 -0.006 0.000 1.727 224 C CB -1.435 26.310 27.740 0.009 0.000 2.010 224 C HN 0.693 nan 8.230 nan 0.000 0.486 225 Y N 2.387 122.583 120.300 -0.174 0.000 2.114 225 Y HA -0.126 4.419 4.550 -0.008 0.000 0.284 225 Y C 2.438 178.224 175.900 -0.190 0.000 1.143 225 Y CA 1.342 59.361 58.100 -0.136 0.000 1.135 225 Y CB -1.069 37.387 38.460 -0.006 0.000 0.980 225 Y HN 0.369 nan 8.280 nan 0.000 0.499 226 N N 0.393 118.982 118.700 -0.184 0.000 2.104 226 N HA -0.188 4.548 4.740 -0.006 0.000 0.190 226 N C 1.411 176.766 175.510 -0.258 0.000 1.024 226 N CA 1.690 54.542 53.050 -0.330 0.000 0.853 226 N CB -0.295 37.944 38.487 -0.413 0.000 1.008 226 N HN 0.408 nan 8.380 nan 0.000 0.424 227 D N 0.182 120.484 120.400 -0.164 0.000 2.104 227 D HA -0.096 4.541 4.640 -0.006 0.000 0.194 227 D C 1.886 178.126 176.300 -0.100 0.000 0.994 227 D CA 1.098 55.033 54.000 -0.108 0.000 0.830 227 D CB -0.660 40.105 40.800 -0.059 0.000 0.959 227 D HN 0.326 nan 8.370 nan 0.000 0.452 228 G N 1.029 109.786 108.800 -0.073 0.000 2.440 228 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.218 228 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.218 228 G C 1.607 176.433 174.900 -0.123 0.000 1.154 228 G CA 0.261 45.333 45.100 -0.045 0.000 0.767 228 G HN 0.192 nan 8.290 nan 0.000 0.552 229 I N 1.231 121.635 120.570 -0.276 0.000 2.353 229 I HA -0.042 4.124 4.170 -0.006 0.000 0.248 229 I C 2.711 178.656 176.117 -0.287 0.000 1.119 229 I CA 0.529 61.585 61.300 -0.407 0.000 1.417 229 I CB -0.743 36.661 38.000 -0.994 0.000 1.078 229 I HN 0.094 nan 8.210 nan 0.000 0.421 230 I N 0.814 121.240 120.570 -0.240 0.000 2.226 230 I HA -0.318 3.848 4.170 -0.006 0.000 0.245 230 I C 2.314 178.368 176.117 -0.105 0.000 1.100 230 I CA 1.429 62.638 61.300 -0.153 0.000 1.374 230 I CB -1.514 36.418 38.000 -0.113 0.000 1.057 230 I HN 0.418 nan 8.210 nan 0.000 0.413 231 N N 0.745 119.390 118.700 -0.091 0.000 2.120 231 N HA -0.211 4.525 4.740 -0.006 0.000 0.188 231 N C 2.040 177.521 175.510 -0.048 0.000 1.024 231 N CA 0.737 53.755 53.050 -0.053 0.000 0.852 231 N CB 0.106 38.569 38.487 -0.039 0.000 1.003 231 N HN 0.130 nan 8.380 nan 0.000 0.424 232 L N 1.326 122.506 121.223 -0.073 0.000 2.042 232 L HA -0.093 4.243 4.340 -0.006 0.000 0.210 232 L C 1.983 178.813 176.870 -0.067 0.000 1.076 232 L CA 1.372 56.177 54.840 -0.059 0.000 0.749 232 L CB -0.383 41.629 42.059 -0.079 0.000 0.893 232 L HN 0.254 nan 8.230 nan 0.000 0.432 233 L N -0.749 120.395 121.223 -0.131 0.000 2.156 233 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 233 L C 2.549 179.431 176.870 0.020 0.000 1.095 233 L CA 1.440 56.189 54.840 -0.151 0.000 0.770 233 L CB -0.561 41.373 42.059 -0.208 0.000 0.914 233 L HN 0.452 nan 8.230 nan 0.000 0.439 234 E N 0.837 121.051 120.200 0.024 0.000 2.106 234 E HA -0.229 4.117 4.350 -0.006 0.000 0.192 234 E C 1.874 178.532 176.600 0.096 0.000 0.984 234 E CA 1.232 57.674 56.400 0.070 0.000 0.806 234 E CB 0.189 29.902 29.700 0.022 0.000 0.750 234 E HN 0.423 nan 8.360 nan 0.000 0.458 235 K N -0.733 119.698 120.400 0.053 0.000 2.356 235 K HA -0.048 4.268 4.320 -0.006 0.000 0.195 235 K C 1.768 178.376 176.600 0.013 0.000 1.037 235 K CA 0.244 56.555 56.287 0.040 0.000 1.014 235 K CB -0.108 32.402 32.500 0.018 0.000 0.815 235 K HN 0.142 nan 8.250 nan 0.000 0.507 236 Y N 1.378 121.577 120.300 -0.167 0.000 2.062 236 Y HA -0.330 4.216 4.550 -0.007 0.000 0.276 236 Y C 1.528 177.202 175.900 -0.378 0.000 1.189 236 Y CA 1.830 59.726 58.100 -0.340 0.000 1.130 236 Y CB -0.471 37.604 38.460 -0.641 0.000 0.959 236 Y HN -0.050 nan 8.280 nan 0.000 0.499 237 F N 0.166 119.964 119.950 -0.254 0.000 2.546 237 F HA -0.142 4.380 4.527 -0.008 0.000 0.298 237 F C 1.824 177.483 175.800 -0.234 0.000 1.120 237 F CA 1.349 59.053 58.000 -0.493 0.000 1.456 237 F CB -0.203 38.559 39.000 -0.397 0.000 1.088 237 F HN 0.139 nan 8.300 nan 0.000 0.572 238 D N -0.547 119.847 120.400 -0.010 0.000 2.369 238 D HA 0.097 4.733 4.640 -0.006 0.000 0.211 238 D C 0.929 177.223 176.300 -0.010 0.000 1.077 238 D CA 0.246 54.256 54.000 0.017 0.000 0.842 238 D CB 0.186 41.004 40.800 0.029 0.000 0.947 238 D HN 0.246 nan 8.370 nan 0.000 0.509 239 M N 1.468 121.025 119.600 -0.073 0.000 2.226 239 M HA 0.056 4.532 4.480 -0.006 0.000 0.324 239 M C 1.477 177.748 176.300 -0.049 0.000 1.112 239 M CA -0.098 55.175 55.300 -0.045 0.000 1.176 239 M CB 1.051 33.600 32.600 -0.085 0.000 1.430 239 M HN -0.003 nan 8.290 nan 0.000 0.462 240 N N 1.529 120.202 118.700 -0.045 0.000 2.174 240 N HA -0.012 4.724 4.740 -0.006 0.000 0.255 240 N C 0.753 176.208 175.510 -0.093 0.000 1.279 240 N CA -0.182 52.813 53.050 -0.091 0.000 0.935 240 N CB 0.219 38.603 38.487 -0.173 0.000 1.013 240 N HN 0.571 nan 8.380 nan 0.000 0.427 241 K N 0.250 120.586 120.400 -0.105 0.000 2.225 241 K HA 0.018 4.334 4.320 -0.006 0.000 0.204 241 K C 2.274 178.849 176.600 -0.041 0.000 1.047 241 K CA 0.219 56.461 56.287 -0.076 0.000 0.970 241 K CB 0.002 32.459 32.500 -0.071 0.000 0.939 241 K HN 0.499 nan 8.250 nan 0.000 0.472 242 K N -0.278 120.086 120.400 -0.059 0.000 2.025 242 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 242 K C 1.718 178.390 176.600 0.120 0.000 1.049 242 K CA 1.653 57.945 56.287 0.009 0.000 0.933 242 K CB -0.609 31.883 32.500 -0.013 0.000 0.714 242 K HN 0.330 nan 8.250 nan 0.000 0.438 243 H N 0.586 119.654 119.070 -0.004 0.000 2.421 243 H HA -0.028 4.524 4.556 -0.006 0.000 0.298 243 H C 2.312 177.647 175.328 0.011 0.000 1.087 243 H CA 0.542 56.592 56.048 0.003 0.000 1.330 243 H CB 0.048 29.803 29.762 -0.011 0.000 1.388 243 H HN 0.485 nan 8.280 nan 0.000 0.526 244 A N 1.230 124.107 122.820 0.095 0.000 1.902 244 A HA -0.186 4.130 4.320 -0.006 0.000 0.217 244 A C 2.276 179.968 177.584 0.180 0.000 1.181 244 A CA 1.411 53.462 52.037 0.024 0.000 0.623 244 A CB -0.449 18.479 19.000 -0.120 0.000 0.818 244 A HN 0.289 nan 8.150 nan 0.000 0.443 245 R N -0.543 120.031 120.500 0.124 0.000 2.075 245 R HA -0.144 4.192 4.340 -0.006 0.000 0.232 245 R C 1.537 177.913 176.300 0.127 0.000 1.126 245 R CA 1.660 57.834 56.100 0.123 0.000 0.963 245 R CB -0.297 30.051 30.300 0.080 0.000 0.858 245 R HN 0.447 nan 8.270 nan 0.000 0.435 246 D N 0.218 120.692 120.400 0.123 0.000 2.092 246 D HA -0.157 4.479 4.640 -0.006 0.000 0.193 246 D C 1.713 178.079 176.300 0.110 0.000 0.994 246 D CA 1.741 55.803 54.000 0.103 0.000 0.828 246 D CB -0.307 40.546 40.800 0.089 0.000 0.963 246 D HN 0.358 nan 8.370 nan 0.000 0.450 247 A N 0.409 123.312 122.820 0.138 0.000 1.908 247 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 247 A C 2.120 179.780 177.584 0.127 0.000 1.181 247 A CA 1.160 53.282 52.037 0.142 0.000 0.627 247 A CB -0.769 18.366 19.000 0.225 0.000 0.818 247 A HN 0.271 nan 8.150 nan 0.000 0.445 248 L N 0.342 121.658 121.223 0.155 0.000 2.083 248 L HA -0.155 4.181 4.340 -0.006 0.000 0.209 248 L C 1.903 178.851 176.870 0.130 0.000 1.083 248 L CA 2.796 57.694 54.840 0.096 0.000 0.752 248 L CB -0.719 41.414 42.059 0.124 0.000 0.899 248 L HN 0.510 nan 8.230 nan 0.000 0.433 249 D N -0.923 119.545 120.400 0.114 0.000 2.097 249 D HA -0.202 4.434 4.640 -0.006 0.000 0.197 249 D C 2.205 178.566 176.300 0.101 0.000 0.984 249 D CA 1.572 55.628 54.000 0.094 0.000 0.826 249 D CB -0.156 40.692 40.800 0.080 0.000 0.973 249 D HN 0.409 nan 8.370 nan 0.000 0.460 250 L N -0.450 120.842 121.223 0.115 0.000 2.079 250 L HA -0.186 4.150 4.340 -0.006 0.000 0.210 250 L C 2.317 179.281 176.870 0.156 0.000 1.081 250 L CA 1.141 56.061 54.840 0.134 0.000 0.752 250 L CB -0.631 41.502 42.059 0.122 0.000 0.896 250 L HN 0.219 nan 8.230 nan 0.000 0.433 251 Y N 1.005 121.316 120.300 0.018 0.000 2.200 251 Y HA -0.228 4.318 4.550 -0.007 0.000 0.290 251 Y C 2.524 178.480 175.900 0.093 0.000 1.137 251 Y CA 1.477 59.578 58.100 0.001 0.000 1.163 251 Y CB -0.126 38.265 38.460 -0.115 0.000 0.988 251 Y HN -0.015 nan 8.280 nan 0.000 0.518 252 K N 0.113 120.473 120.400 -0.067 0.000 2.097 252 K HA -0.157 4.160 4.320 -0.006 0.000 0.205 252 K C 2.077 178.622 176.600 -0.092 0.000 1.050 252 K CA 1.632 57.841 56.287 -0.129 0.000 0.938 252 K CB -0.090 32.406 32.500 -0.007 0.000 0.718 252 K HN 0.273 nan 8.250 nan 0.000 0.442 253 K N 0.028 120.431 120.400 0.004 0.000 2.097 253 K HA -0.155 4.161 4.320 -0.006 0.000 0.206 253 K C 1.944 178.579 176.600 0.058 0.000 1.049 253 K CA 1.283 57.597 56.287 0.046 0.000 0.933 253 K CB -0.198 32.365 32.500 0.105 0.000 0.717 253 K HN 0.106 nan 8.250 nan 0.000 0.442 254 F N 1.866 121.751 119.950 -0.108 0.000 2.134 254 F HA -0.159 4.365 4.527 -0.005 0.000 0.299 254 F C 1.659 177.314 175.800 -0.242 0.000 1.097 254 F CA 1.236 59.100 58.000 -0.227 0.000 1.264 254 F CB -0.175 38.542 39.000 -0.472 0.000 1.001 254 F HN -0.114 nan 8.300 nan 0.000 0.479 255 L N -0.587 120.379 121.223 -0.429 0.000 2.046 255 L HA -0.206 4.130 4.340 -0.006 0.000 0.208 255 L C 2.444 179.126 176.870 -0.313 0.000 1.077 255 L CA 1.035 55.603 54.840 -0.453 0.000 0.747 255 L CB -0.858 40.999 42.059 -0.335 0.000 0.896 255 L HN 0.035 nan 8.230 nan 0.000 0.432 256 V N -0.069 119.729 119.914 -0.194 0.000 2.295 256 V HA -0.292 3.825 4.120 -0.006 0.000 0.246 256 V C 2.538 178.562 176.094 -0.117 0.000 1.049 256 V CA 1.807 64.039 62.300 -0.114 0.000 1.024 256 V CB -0.571 31.220 31.823 -0.054 0.000 0.648 256 V HN 0.404 nan 8.190 nan 0.000 0.447 257 R N -1.251 119.176 120.500 -0.121 0.000 2.189 257 R HA -0.074 4.262 4.340 -0.006 0.000 0.223 257 R C 2.079 178.299 176.300 -0.133 0.000 1.092 257 R CA 1.137 57.199 56.100 -0.063 0.000 0.989 257 R CB -0.306 30.055 30.300 0.101 0.000 0.876 257 R HN 0.348 nan 8.270 nan 0.000 0.457 258 M N 0.489 119.893 119.600 -0.327 0.000 2.319 258 M HA -0.091 4.385 4.480 -0.006 0.000 0.265 258 M C 1.012 177.222 176.300 -0.150 0.000 1.068 258 M CA 1.504 56.641 55.300 -0.271 0.000 1.118 258 M CB 0.072 32.409 32.600 -0.438 0.000 1.395 258 M HN -0.010 nan 8.290 nan 0.000 0.435 259 D N -0.400 119.922 120.400 -0.130 0.000 2.097 259 D HA -0.132 4.504 4.640 -0.006 0.000 0.197 259 D C 2.095 178.377 176.300 -0.030 0.000 0.984 259 D CA 1.166 55.125 54.000 -0.068 0.000 0.826 259 D CB -0.213 40.553 40.800 -0.056 0.000 0.973 259 D HN 0.353 nan 8.370 nan 0.000 0.460 260 R N 0.473 120.961 120.500 -0.020 0.000 2.091 260 R HA -0.095 4.241 4.340 -0.006 0.000 0.238 260 R C 2.444 178.775 176.300 0.052 0.000 1.136 260 R CA 0.726 56.844 56.100 0.030 0.000 0.959 260 R CB -0.464 29.857 30.300 0.036 0.000 0.856 260 R HN 0.078 nan 8.270 nan 0.000 0.437 261 V N 0.291 120.197 119.914 -0.013 0.000 2.490 261 V HA -0.156 3.960 4.120 -0.006 0.000 0.250 261 V C 2.372 178.450 176.094 -0.026 0.000 1.061 261 V CA 2.048 64.312 62.300 -0.060 0.000 1.064 261 V CB -0.783 30.918 31.823 -0.203 0.000 0.670 261 V HN 0.564 nan 8.190 nan 0.000 0.461 262 G N -0.398 108.375 108.800 -0.045 0.000 2.418 262 G HA2 -0.209 3.748 3.960 -0.006 0.000 0.217 262 G HA3 -0.209 3.748 3.960 -0.006 0.000 0.217 262 G C 1.475 176.404 174.900 0.048 0.000 1.158 262 G CA 0.635 45.723 45.100 -0.021 0.000 0.771 262 G HN 0.482 nan 8.290 nan 0.000 0.545 263 E N 0.102 120.344 120.200 0.070 0.000 2.072 263 E HA -0.087 4.259 4.350 -0.006 0.000 0.191 263 E C 2.076 178.765 176.600 0.149 0.000 0.985 263 E CA 0.429 56.881 56.400 0.087 0.000 0.801 263 E CB -0.496 29.252 29.700 0.079 0.000 0.750 263 E HN 0.503 nan 8.360 nan 0.000 0.452 264 F N 1.540 121.526 119.950 0.061 0.000 2.095 264 F HA -0.193 4.331 4.527 -0.005 0.000 0.298 264 F C 2.211 178.111 175.800 0.167 0.000 1.104 264 F CA 1.211 59.292 58.000 0.134 0.000 1.232 264 F CB -0.099 38.959 39.000 0.097 0.000 0.987 264 F HN -0.076 nan 8.300 nan 0.000 0.475 265 L N 0.257 121.719 121.223 0.399 0.000 2.083 265 L HA -0.236 4.100 4.340 -0.006 0.000 0.209 265 L C 2.509 179.482 176.870 0.171 0.000 1.083 265 L CA 1.641 56.669 54.840 0.314 0.000 0.752 265 L CB -0.809 41.347 42.059 0.163 0.000 0.899 265 L HN 0.158 nan 8.230 nan 0.000 0.433 266 K N 0.487 120.948 120.400 0.102 0.000 2.009 266 K HA -0.181 4.135 4.320 -0.006 0.000 0.210 266 K C 2.028 178.636 176.600 0.013 0.000 1.049 266 K CA 1.765 58.079 56.287 0.045 0.000 0.929 266 K CB -0.116 32.400 32.500 0.027 0.000 0.714 266 K HN 0.049 nan 8.250 nan 0.000 0.440 267 V N 1.394 121.299 119.914 -0.014 0.000 2.392 267 V HA -0.260 3.856 4.120 -0.006 0.000 0.249 267 V C 2.453 178.497 176.094 -0.085 0.000 1.059 267 V CA 1.978 64.217 62.300 -0.101 0.000 1.051 267 V CB -0.726 30.983 31.823 -0.189 0.000 0.658 267 V HN 0.545 nan 8.190 nan 0.000 0.455 268 A N -0.747 122.109 122.820 0.061 0.000 1.933 268 A HA -0.257 4.060 4.320 -0.006 0.000 0.218 268 A C 2.305 179.889 177.584 0.000 0.000 1.175 268 A CA 1.895 54.021 52.037 0.149 0.000 0.628 268 A CB -0.444 18.730 19.000 0.289 0.000 0.814 268 A HN 0.607 nan 8.150 nan 0.000 0.444 269 E N 0.086 120.295 120.200 0.014 0.000 2.047 269 E HA -0.201 4.145 4.350 -0.006 0.000 0.191 269 E C 1.512 178.085 176.600 -0.044 0.000 0.987 269 E CA 1.255 57.647 56.400 -0.014 0.000 0.799 269 E CB -0.149 29.557 29.700 0.011 0.000 0.752 269 E HN 0.608 nan 8.360 nan 0.000 0.449 270 N N 0.545 119.212 118.700 -0.055 0.000 2.289 270 N HA -0.133 4.603 4.740 -0.006 0.000 0.184 270 N C 1.788 177.239 175.510 -0.099 0.000 1.016 270 N CA 1.404 54.410 53.050 -0.073 0.000 0.872 270 N CB -0.100 38.338 38.487 -0.081 0.000 0.973 270 N HN 0.222 nan 8.380 nan 0.000 0.433 271 V N -3.106 116.730 119.914 -0.130 0.000 3.620 271 V HA 0.475 4.591 4.120 -0.006 0.000 0.286 271 V C 1.181 177.209 176.094 -0.110 0.000 1.288 271 V CA 0.373 62.582 62.300 -0.152 0.000 1.178 271 V CB -0.481 31.190 31.823 -0.254 0.000 0.986 271 V HN 0.276 nan 8.190 nan 0.000 0.431 272 G N 0.388 109.134 108.800 -0.089 0.000 2.134 272 G HA2 -0.188 3.768 3.960 -0.006 0.000 0.209 272 G HA3 -0.188 3.768 3.960 -0.006 0.000 0.209 272 G C -0.153 174.692 174.900 -0.092 0.000 0.993 272 G CA 0.062 45.116 45.100 -0.077 0.000 0.669 272 G HN 0.553 nan 8.290 nan 0.000 0.519 273 I N 1.463 121.955 120.570 -0.130 0.000 2.396 273 I HA 0.216 4.382 4.170 -0.006 0.000 0.292 273 I C -0.109 175.924 176.117 -0.140 0.000 0.999 273 I CA -0.824 60.351 61.300 -0.209 0.000 1.310 273 I CB 0.741 38.460 38.000 -0.469 0.000 1.404 273 I HN -0.009 nan 8.210 nan 0.000 0.496 274 D N 5.821 126.162 120.400 -0.099 0.000 2.581 274 D HA -0.098 4.538 4.640 -0.006 0.000 0.238 274 D C 0.912 177.212 176.300 -0.001 0.000 1.145 274 D CA 0.313 54.293 54.000 -0.032 0.000 0.866 274 D CB 0.474 41.272 40.800 -0.002 0.000 1.151 274 D HN 0.312 nan 8.370 nan 0.000 0.500 275 K N 2.066 122.473 120.400 0.011 0.000 2.442 275 K HA -0.057 4.259 4.320 -0.006 0.000 0.198 275 K C 1.781 178.418 176.600 0.062 0.000 1.044 275 K CA 1.056 57.365 56.287 0.037 0.000 0.948 275 K CB -0.279 32.237 32.500 0.027 0.000 0.762 275 K HN 0.484 nan 8.250 nan 0.000 0.472 276 G N -0.409 108.425 108.800 0.057 0.000 2.572 276 G HA2 -0.116 3.840 3.960 -0.006 0.000 0.216 276 G HA3 -0.116 3.840 3.960 -0.006 0.000 0.216 276 G C 0.755 175.715 174.900 0.101 0.000 1.133 276 G CA 0.490 45.631 45.100 0.068 0.000 0.791 276 G HN 0.336 nan 8.290 nan 0.000 0.538 277 D N 0.225 120.705 120.400 0.134 0.000 2.369 277 D HA 0.121 4.757 4.640 -0.006 0.000 0.211 277 D C 0.355 176.850 176.300 0.326 0.000 1.077 277 D CA -0.065 54.067 54.000 0.220 0.000 0.842 277 D CB 0.907 41.864 40.800 0.262 0.000 0.947 277 D HN 0.173 nan 8.370 nan 0.000 0.509 278 I N 4.072 124.789 120.570 0.245 0.000 2.304 278 I HA 0.182 4.348 4.170 -0.006 0.000 0.291 278 I C -2.005 174.199 176.117 0.145 0.000 1.018 278 I CA -2.009 59.440 61.300 0.250 0.000 1.260 278 I CB 0.859 38.969 38.000 0.183 0.000 1.390 278 I HN -0.302 nan 8.210 nan 0.000 0.475 279 P HA 0.121 nan 4.420 nan 0.000 0.268 279 P C -0.255 177.090 177.300 0.074 0.000 1.205 279 P CA -0.016 63.147 63.100 0.106 0.000 0.771 279 P CB 0.533 32.319 31.700 0.143 0.000 0.858 280 D N 4.081 124.539 120.400 0.097 0.000 2.453 280 D HA 0.306 4.942 4.640 -0.006 0.000 0.223 280 D C 0.450 176.806 176.300 0.094 0.000 1.183 280 D CA -0.485 53.561 54.000 0.077 0.000 0.933 280 D CB -0.170 nan 40.800 nan 0.000 1.038 280 D HN 0.155 nan 8.370 nan 0.000 0.513 281 L N 1.250 122.512 121.223 0.066 0.000 2.473 281 L HA 0.634 4.970 4.340 -0.006 0.000 0.268 281 L C 1.360 178.277 176.870 0.079 0.000 1.215 281 L CA 0.297 55.193 54.840 0.094 0.000 0.823 281 L CB 1.214 43.285 42.059 0.020 0.000 1.099 281 L HN 0.654 nan 8.230 nan 0.000 0.483 282 T N -0.239 114.371 114.554 0.094 0.000 2.921 282 T HA 0.649 4.996 4.350 -0.006 0.000 0.297 282 T C -0.091 174.648 174.700 0.065 0.000 1.013 282 T CA -0.495 61.648 62.100 0.071 0.000 0.990 282 T CB 0.595 nan 68.868 nan 0.000 1.023 282 T HN 0.638 nan 8.240 nan 0.000 0.447 283 K N 1.165 121.592 120.400 0.044 0.000 2.524 283 K HA 0.685 5.001 4.320 -0.006 0.000 0.279 283 K C 0.668 177.302 176.600 0.056 0.000 0.993 283 K CA 0.223 56.531 56.287 0.035 0.000 1.030 283 K CB -0.440 nan 32.500 nan 0.000 0.891 283 K HN 1.777 nan 8.250 nan 0.000 0.488 284 A N 3.672 126.530 122.820 0.063 0.000 2.371 284 A HA 0.584 4.900 4.320 -0.006 0.000 0.257 284 A C -1.920 175.718 177.584 0.091 0.000 1.089 284 A CA -1.151 50.949 52.037 0.105 0.000 0.794 284 A CB -0.254 18.838 19.000 0.154 0.000 1.029 284 A HN 0.737 nan 8.150 nan 0.000 0.488 285 P HA 0.179 nan 4.420 nan 0.000 0.276 285 P C 0.777 178.131 177.300 0.090 0.000 1.243 285 P CA 0.043 63.190 63.100 0.078 0.000 0.768 285 P CB 1.199 32.939 31.700 0.066 0.000 0.856 286 S N 1.036 116.779 115.700 0.071 0.000 2.428 286 S HA -0.143 4.323 4.470 -0.006 0.000 0.230 286 S C 1.786 176.427 174.600 0.068 0.000 1.014 286 S CA 1.025 59.269 58.200 0.073 0.000 0.957 286 S CB -1.034 62.198 63.200 0.053 0.000 0.784 286 S HN 0.472 nan 8.310 nan 0.000 0.499 287 S N 2.497 118.230 115.700 0.056 0.000 2.383 287 S HA -0.086 4.380 4.470 -0.006 0.000 0.229 287 S C 1.768 176.401 174.600 0.055 0.000 1.030 287 S CA 1.121 59.351 58.200 0.050 0.000 1.002 287 S CB -0.863 62.361 63.200 0.039 0.000 0.829 287 S HN 0.424 nan 8.310 nan 0.000 0.467 288 L N 1.098 122.355 121.223 0.056 0.000 2.027 288 L HA 0.178 4.514 4.340 -0.006 0.000 0.206 288 L C 2.241 179.124 176.870 0.022 0.000 1.074 288 L CA 1.500 56.363 54.840 0.039 0.000 0.745 288 L CB -1.066 41.010 42.059 0.029 0.000 0.898 288 L HN 0.391 nan 8.230 nan 0.000 0.433 289 L N -0.350 120.922 121.223 0.081 0.000 2.083 289 L HA -0.179 4.157 4.340 -0.006 0.000 0.209 289 L C 2.059 178.971 176.870 0.068 0.000 1.083 289 L CA 1.797 56.703 54.840 0.110 0.000 0.752 289 L CB -1.083 41.090 42.059 0.191 0.000 0.899 289 L HN 0.316 nan 8.230 nan 0.000 0.433 290 D N 0.017 120.460 120.400 0.072 0.000 2.123 290 D HA -0.183 4.453 4.640 -0.006 0.000 0.196 290 D C 2.181 178.534 176.300 0.089 0.000 0.992 290 D CA 1.621 55.663 54.000 0.071 0.000 0.833 290 D CB -0.152 40.685 40.800 0.063 0.000 0.954 290 D HN 0.511 nan 8.370 nan 0.000 0.455 291 A N 0.860 123.738 122.820 0.097 0.000 1.877 291 A HA -0.132 4.184 4.320 -0.006 0.000 0.216 291 A C 2.460 180.179 177.584 0.224 0.000 1.186 291 A CA 0.961 53.096 52.037 0.163 0.000 0.620 291 A CB -0.824 18.282 19.000 0.176 0.000 0.822 291 A HN 0.214 nan 8.150 nan 0.000 0.443 292 L N -1.129 120.143 121.223 0.082 0.000 2.042 292 L HA -0.224 4.112 4.340 -0.006 0.000 0.210 292 L C 2.610 179.573 176.870 0.154 0.000 1.076 292 L CA 1.901 56.717 54.840 -0.040 0.000 0.749 292 L CB -0.567 41.199 42.059 -0.488 0.000 0.893 292 L HN 0.436 nan 8.230 nan 0.000 0.432 293 E N -0.117 120.150 120.200 0.111 0.000 2.072 293 E HA -0.228 4.119 4.350 -0.006 0.000 0.190 293 E C 2.550 179.233 176.600 0.138 0.000 0.982 293 E CA 1.590 58.062 56.400 0.121 0.000 0.803 293 E CB -0.077 29.674 29.700 0.086 0.000 0.755 293 E HN 0.468 nan 8.360 nan 0.000 0.453 294 Q N -0.006 119.882 119.800 0.147 0.000 2.061 294 Q HA -0.262 4.074 4.340 -0.006 0.000 0.204 294 Q C 1.962 178.058 176.000 0.161 0.000 0.984 294 Q CA 2.276 58.159 55.803 0.133 0.000 0.846 294 Q CB -1.278 27.538 28.738 0.130 0.000 0.902 294 Q HN 0.617 nan 8.270 nan 0.000 0.421 295 H N -0.223 118.952 119.070 0.175 0.000 2.387 295 H HA -0.064 4.489 4.556 -0.006 0.000 0.299 295 H C 1.976 177.372 175.328 0.113 0.000 1.099 295 H CA 1.788 57.949 56.048 0.189 0.000 1.315 295 H CB -0.143 29.826 29.762 0.346 0.000 1.380 295 H HN 0.427 nan 8.280 nan 0.000 0.513 296 L N 0.390 121.683 121.223 0.116 0.000 2.017 296 L HA -0.059 4.277 4.340 -0.006 0.000 0.208 296 L C 2.487 179.327 176.870 -0.051 0.000 1.073 296 L CA 2.042 56.896 54.840 0.024 0.000 0.745 296 L CB -1.443 40.702 42.059 0.142 0.000 0.894 296 L HN 0.400 nan 8.230 nan 0.000 0.432 297 A N -0.899 121.917 122.820 -0.007 0.000 1.865 297 A HA -0.278 4.038 4.320 -0.006 0.000 0.217 297 A C 2.332 179.885 177.584 -0.052 0.000 1.191 297 A CA 2.781 54.809 52.037 -0.015 0.000 0.623 297 A CB -1.618 17.389 19.000 0.012 0.000 0.826 297 A HN 0.635 nan 8.150 nan 0.000 0.444 298 T N -1.995 112.518 114.554 -0.068 0.000 2.969 298 T HA 0.036 4.382 4.350 -0.006 0.000 0.271 298 T C 0.809 175.433 174.700 -0.126 0.000 1.127 298 T CA 0.816 62.868 62.100 -0.080 0.000 1.102 298 T CB -0.681 68.148 68.868 -0.065 0.000 0.855 298 T HN 0.260 nan 8.240 nan 0.000 0.536 299 L N 0.000 121.117 121.223 -0.177 0.000 2.949 299 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 299 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 299 L CB 0.000 41.918 42.059 -0.235 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502