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 2p9h_1_B DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKAAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTL 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.865 176.870 -0.008 0.000 1.165 62 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 62 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 63 L N 2.261 123.479 121.223 -0.009 0.000 2.316 63 L HA 0.566 4.907 4.340 0.001 0.000 0.280 63 L C -0.770 176.091 176.870 -0.015 0.000 1.006 63 L CA -0.042 54.792 54.840 -0.011 0.000 0.836 63 L CB 1.153 43.206 42.059 -0.010 0.000 1.221 63 L HN 0.155 nan 8.230 nan 0.000 0.418 64 I N 4.924 125.483 120.570 -0.017 0.000 2.312 64 I HA 0.416 4.587 4.170 0.001 0.000 0.291 64 I C 0.851 176.951 176.117 -0.028 0.000 1.031 64 I CA -0.217 61.069 61.300 -0.024 0.000 1.293 64 I CB 1.306 39.293 38.000 -0.023 0.000 1.403 64 I HN 0.771 nan 8.210 nan 0.000 0.484 65 G N 6.103 114.882 108.800 -0.036 0.000 2.322 65 G HA2 0.533 4.494 3.960 0.001 0.000 0.309 65 G HA3 0.533 4.494 3.960 0.001 0.000 0.309 65 G C -0.677 174.189 174.900 -0.056 0.000 1.121 65 G CA -0.259 44.816 45.100 -0.041 0.000 0.886 65 G HN 0.359 nan 8.290 nan 0.000 0.447 66 V N 1.794 121.678 119.914 -0.050 0.000 2.417 66 V HA 0.681 4.802 4.120 0.001 0.000 0.291 66 V C 0.404 176.463 176.094 -0.058 0.000 1.024 66 V CA -0.855 61.411 62.300 -0.057 0.000 0.861 66 V CB 1.411 33.211 31.823 -0.039 0.000 0.985 66 V HN 1.015 nan 8.190 nan 0.000 0.436 67 A N 3.329 126.103 122.820 -0.076 0.000 2.276 67 A HA 0.787 5.108 4.320 0.001 0.000 0.316 67 A C -0.046 177.521 177.584 -0.028 0.000 1.229 67 A CA -0.390 51.600 52.037 -0.078 0.000 0.851 67 A CB 1.241 20.165 19.000 -0.127 0.000 1.165 67 A HN 0.768 nan 8.150 nan 0.000 0.513 68 T N 1.395 115.950 114.554 0.003 0.000 2.916 68 T HA 0.560 4.911 4.350 0.001 0.000 0.298 68 T C 0.461 175.251 174.700 0.149 0.000 1.031 68 T CA 0.109 62.249 62.100 0.066 0.000 0.993 68 T CB 0.764 69.643 68.868 0.018 0.000 1.045 68 T HN 1.261 nan 8.240 nan 0.000 0.454 69 S N 3.500 119.359 115.700 0.266 0.000 2.592 69 S HA 0.215 4.686 4.470 0.001 0.000 0.256 69 S C 0.728 175.386 174.600 0.097 0.000 1.369 69 S CA -0.526 57.825 58.200 0.251 0.000 0.984 69 S CB 0.067 63.309 63.200 0.071 0.000 0.919 69 S HN 0.847 nan 8.310 nan 0.000 0.576 70 S N 0.201 115.950 115.700 0.082 0.000 2.626 70 S HA 0.023 4.494 4.470 0.001 0.000 0.303 70 S C 0.962 175.569 174.600 0.011 0.000 1.256 70 S CA -0.655 57.574 58.200 0.048 0.000 1.069 70 S CB -0.512 62.720 63.200 0.053 0.000 0.807 70 S HN 0.575 nan 8.310 nan 0.000 0.500 71 L N 5.256 126.487 121.223 0.014 0.000 2.465 71 L HA 0.116 4.456 4.340 0.001 0.000 0.224 71 L C 2.423 179.307 176.870 0.022 0.000 1.145 71 L CA 1.436 56.278 54.840 0.003 0.000 0.834 71 L CB -1.616 40.445 42.059 0.004 0.000 0.944 71 L HN 0.851 nan 8.230 nan 0.000 0.451 72 A N -1.140 121.698 122.820 0.030 0.000 2.172 72 A HA -0.025 4.295 4.320 0.001 0.000 0.216 72 A C 1.162 178.769 177.584 0.038 0.000 1.154 72 A CA 0.511 52.578 52.037 0.050 0.000 0.701 72 A CB -0.473 18.552 19.000 0.042 0.000 0.789 72 A HN 0.284 nan 8.150 nan 0.000 0.465 73 L N -0.714 120.500 121.223 -0.015 0.000 2.325 73 L HA 0.323 4.664 4.340 0.001 0.000 0.279 73 L C 1.132 177.984 176.870 -0.030 0.000 1.054 73 L CA -1.021 53.752 54.840 -0.111 0.000 0.804 73 L CB 0.924 42.882 42.059 -0.169 0.000 1.200 73 L HN 0.276 nan 8.230 nan 0.000 0.436 74 H N 2.146 121.159 119.070 -0.095 0.000 2.389 74 H HA -0.063 4.493 4.556 0.001 0.000 0.299 74 H C 1.839 177.023 175.328 -0.240 0.000 1.081 74 H CA 1.290 57.270 56.048 -0.114 0.000 1.345 74 H CB -0.069 29.664 29.762 -0.049 0.000 1.393 74 H HN 0.781 nan 8.280 nan 0.000 0.520 75 A N 1.413 124.097 122.820 -0.226 0.000 1.873 75 A HA -0.045 4.275 4.320 0.001 0.000 0.215 75 A C -0.107 177.149 177.584 -0.546 0.000 1.186 75 A CA 1.068 52.746 52.037 -0.599 0.000 0.616 75 A CB -1.221 17.430 19.000 -0.581 0.000 0.823 75 A HN 0.322 nan 8.150 nan 0.000 0.442 76 P HA -0.074 nan 4.420 nan 0.000 0.218 76 P C 1.623 178.832 177.300 -0.152 0.000 1.148 76 P CA 1.644 64.624 63.100 -0.201 0.000 0.822 76 P CB -0.097 31.526 31.700 -0.127 0.000 0.784 77 S N -0.391 115.230 115.700 -0.131 0.000 2.355 77 S HA -0.185 4.286 4.470 0.001 0.000 0.222 77 S C 1.976 176.512 174.600 -0.107 0.000 1.031 77 S CA 1.176 59.325 58.200 -0.086 0.000 0.993 77 S CB -0.798 62.375 63.200 -0.046 0.000 0.859 77 S HN 0.316 nan 8.310 nan 0.000 0.453 78 Q N 0.241 119.935 119.800 -0.177 0.000 2.124 78 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 78 Q C 2.110 178.052 176.000 -0.097 0.000 0.977 78 Q CA 1.112 56.828 55.803 -0.145 0.000 0.850 78 Q CB -0.329 28.290 28.738 -0.199 0.000 0.901 78 Q HN 0.534 nan 8.270 nan 0.000 0.429 79 I N -0.230 120.231 120.570 -0.182 0.000 2.252 79 I HA -0.233 3.938 4.170 0.001 0.000 0.245 79 I C 2.228 178.343 176.117 -0.004 0.000 1.102 79 I CA 0.675 61.957 61.300 -0.030 0.000 1.385 79 I CB -0.185 37.791 38.000 -0.041 0.000 1.064 79 I HN 0.019 nan 8.210 nan 0.000 0.414 80 V N 1.082 120.975 119.914 -0.035 0.000 2.332 80 V HA -0.323 3.798 4.120 0.001 0.000 0.248 80 V C 2.703 178.792 176.094 -0.010 0.000 1.055 80 V CA 2.125 64.413 62.300 -0.021 0.000 1.038 80 V CB -0.864 30.941 31.823 -0.029 0.000 0.651 80 V HN 0.506 nan 8.190 nan 0.000 0.450 81 A N -0.362 122.450 122.820 -0.013 0.000 1.933 81 A HA -0.086 4.235 4.320 0.001 0.000 0.218 81 A C 2.345 179.939 177.584 0.017 0.000 1.175 81 A CA 1.981 54.017 52.037 -0.002 0.000 0.628 81 A CB -0.617 18.380 19.000 -0.007 0.000 0.814 81 A HN 0.588 nan 8.150 nan 0.000 0.444 82 A N -0.428 122.414 122.820 0.037 0.000 2.014 82 A HA 0.089 4.409 4.320 0.001 0.000 0.218 82 A C 2.047 179.655 177.584 0.040 0.000 1.163 82 A CA 1.126 53.197 52.037 0.058 0.000 0.652 82 A CB -0.463 18.605 19.000 0.113 0.000 0.808 82 A HN 0.479 nan 8.150 nan 0.000 0.449 83 I N -0.427 120.161 120.570 0.030 0.000 2.133 83 I HA -0.256 3.915 4.170 0.001 0.000 0.238 83 I C 2.536 178.658 176.117 0.007 0.000 1.074 83 I CA 1.750 63.059 61.300 0.015 0.000 1.342 83 I CB -0.240 37.763 38.000 0.005 0.000 1.053 83 I HN 0.313 nan 8.210 nan 0.000 0.404 84 K N 0.558 120.961 120.400 0.004 0.000 2.074 84 K HA -0.271 4.049 4.320 0.001 0.000 0.209 84 K C 2.344 178.946 176.600 0.004 0.000 1.048 84 K CA 2.082 58.369 56.287 0.001 0.000 0.926 84 K CB -0.209 32.290 32.500 -0.002 0.000 0.713 84 K HN 0.201 nan 8.250 nan 0.000 0.444 85 S N 0.478 116.183 115.700 0.009 0.000 2.365 85 S HA -0.207 4.264 4.470 0.001 0.000 0.225 85 S C 2.032 176.637 174.600 0.008 0.000 1.039 85 S CA 1.811 60.017 58.200 0.010 0.000 1.033 85 S CB -0.276 62.934 63.200 0.016 0.000 0.887 85 S HN 0.375 nan 8.310 nan 0.000 0.447 86 R N 1.094 121.600 120.500 0.010 0.000 2.153 86 R HA 0.298 4.639 4.340 0.001 0.000 0.218 86 R C 2.055 178.357 176.300 0.003 0.000 1.072 86 R CA 1.479 57.583 56.100 0.008 0.000 0.990 86 R CB -1.011 29.295 30.300 0.009 0.000 0.889 86 R HN 0.396 nan 8.270 nan 0.000 0.452 87 A N 0.126 122.947 122.820 0.001 0.000 1.970 87 A HA -0.025 4.296 4.320 0.001 0.000 0.216 87 A C 1.487 179.070 177.584 -0.002 0.000 1.170 87 A CA 1.383 53.419 52.037 -0.002 0.000 0.645 87 A CB -0.295 18.703 19.000 -0.004 0.000 0.816 87 A HN 0.303 nan 8.150 nan 0.000 0.447 88 D N -0.092 120.307 120.400 -0.001 0.000 2.144 88 D HA -0.128 4.513 4.640 0.001 0.000 0.200 88 D C 2.093 178.392 176.300 -0.000 0.000 0.978 88 D CA 1.224 55.223 54.000 -0.001 0.000 0.833 88 D CB -0.358 40.442 40.800 -0.000 0.000 0.961 88 D HN 0.580 nan 8.370 nan 0.000 0.470 89 Q N -0.293 119.507 119.800 0.001 0.000 2.226 89 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 89 Q C 1.862 177.862 176.000 -0.001 0.000 0.975 89 Q CA 0.686 56.489 55.803 0.000 0.000 0.866 89 Q CB 0.127 28.866 28.738 0.001 0.000 0.915 89 Q HN 0.315 nan 8.270 nan 0.000 0.440 90 L N -1.730 119.492 121.223 -0.001 0.000 2.640 90 L HA 0.237 4.578 4.340 0.001 0.000 0.230 90 L C 1.096 177.964 176.870 -0.002 0.000 1.123 90 L CA 0.378 55.217 54.840 -0.002 0.000 0.900 90 L CB 0.442 42.500 42.059 -0.002 0.000 1.146 90 L HN 0.406 nan 8.230 nan 0.000 0.484 91 G N 0.400 109.199 108.800 -0.002 0.000 2.175 91 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 91 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 91 G C 0.424 175.322 174.900 -0.004 0.000 0.982 91 G CA 0.066 45.164 45.100 -0.003 0.000 0.641 91 G HN 0.465 nan 8.290 nan 0.000 0.527 92 A N 0.078 122.896 122.820 -0.004 0.000 2.351 92 A HA 0.789 5.109 4.320 0.001 0.000 0.257 92 A C 0.752 178.332 177.584 -0.006 0.000 1.087 92 A CA 0.880 52.914 52.037 -0.005 0.000 0.798 92 A CB 0.683 19.679 19.000 -0.006 0.000 1.033 92 A HN 0.953 nan 8.150 nan 0.000 0.488 93 S N -0.687 115.009 115.700 -0.007 0.000 2.654 93 S HA 0.605 5.076 4.470 0.001 0.000 0.283 93 S C -0.471 174.123 174.600 -0.010 0.000 1.180 93 S CA -0.482 57.713 58.200 -0.007 0.000 1.021 93 S CB 1.394 64.590 63.200 -0.007 0.000 1.018 93 S HN 0.620 nan 8.310 nan 0.000 0.532 94 V N 2.425 122.333 119.914 -0.010 0.000 2.638 94 V HA 0.554 4.675 4.120 0.001 0.000 0.306 94 V C -0.430 175.656 176.094 -0.013 0.000 1.052 94 V CA -0.768 61.524 62.300 -0.013 0.000 0.885 94 V CB 1.656 33.472 31.823 -0.012 0.000 0.999 94 V HN 0.755 nan 8.190 nan 0.000 0.424 95 V N 2.844 122.749 119.914 -0.016 0.000 2.815 95 V HA 0.916 5.036 4.120 0.001 0.000 0.314 95 V C -0.628 175.454 176.094 -0.021 0.000 1.064 95 V CA -0.796 61.494 62.300 -0.016 0.000 0.952 95 V CB 1.981 33.795 31.823 -0.015 0.000 1.020 95 V HN 0.510 nan 8.190 nan 0.000 0.439 96 V N 2.201 122.103 119.914 -0.019 0.000 2.577 96 V HA 0.638 4.759 4.120 0.001 0.000 0.303 96 V C -0.082 175.998 176.094 -0.022 0.000 1.042 96 V CA -0.164 62.123 62.300 -0.022 0.000 0.872 96 V CB 1.769 33.581 31.823 -0.018 0.000 0.998 96 V HN 1.109 nan 8.190 nan 0.000 0.423 97 S N 5.365 121.047 115.700 -0.031 0.000 2.454 97 S HA 0.776 5.246 4.470 0.001 0.000 0.306 97 S C -0.575 174.004 174.600 -0.035 0.000 1.100 97 S CA -0.619 57.561 58.200 -0.033 0.000 1.087 97 S CB 0.913 64.087 63.200 -0.045 0.000 1.019 97 S HN 0.626 nan 8.310 nan 0.000 0.480 98 M N 4.105 123.691 119.600 -0.024 0.000 2.300 98 M HA 0.435 4.916 4.480 0.001 0.000 0.348 98 M C -0.856 175.430 176.300 -0.025 0.000 1.151 98 M CA -0.703 54.591 55.300 -0.011 0.000 1.046 98 M CB 1.756 34.360 32.600 0.006 0.000 1.647 98 M HN 0.291 nan 8.290 nan 0.000 0.451 99 V N 2.526 122.429 119.914 -0.019 0.000 2.439 99 V HA 0.096 4.217 4.120 0.001 0.000 0.282 99 V C 0.863 176.966 176.094 0.016 0.000 1.039 99 V CA -0.415 61.824 62.300 -0.100 0.000 0.913 99 V CB 1.102 32.662 31.823 -0.439 0.000 0.983 99 V HN 0.950 nan 8.190 nan 0.000 0.460 100 E N 5.907 126.096 120.200 -0.018 0.000 2.001 100 E HA -0.121 4.230 4.350 0.001 0.000 0.195 100 E C 1.512 178.149 176.600 0.062 0.000 1.002 100 E CA 1.622 58.033 56.400 0.019 0.000 0.819 100 E CB 0.116 29.816 29.700 -0.001 0.000 0.769 100 E HN 0.549 nan 8.360 nan 0.000 0.454 101 R N -0.887 119.662 120.500 0.083 0.000 2.548 101 R HA 0.475 4.816 4.340 0.001 0.000 0.107 101 R C -0.223 176.193 176.300 0.194 0.000 1.296 101 R CA -0.062 56.105 56.100 0.112 0.000 1.097 101 R CB -0.054 30.292 30.300 0.076 0.000 0.937 101 R HN 0.155 nan 8.270 nan 0.000 0.400 102 S N -0.589 115.213 115.700 0.170 0.000 2.557 102 S HA 0.699 5.170 4.470 0.001 0.000 0.291 102 S C -0.845 173.875 174.600 0.199 0.000 1.116 102 S CA 0.167 58.500 58.200 0.222 0.000 0.992 102 S CB 1.692 64.963 63.200 0.118 0.000 1.028 102 S HN 0.808 nan 8.310 nan 0.000 0.484 103 G N 1.036 110.015 108.800 0.298 0.000 2.406 103 G HA2 -0.050 3.911 3.960 0.001 0.000 0.680 103 G HA3 -0.050 3.911 3.960 0.001 0.000 0.680 103 G C 0.329 175.338 174.900 0.182 0.000 1.338 103 G CA -0.295 44.926 45.100 0.202 0.000 0.941 103 G HN 1.021 nan 8.290 nan 0.000 0.633 104 V N 0.313 120.307 119.914 0.133 0.000 2.469 104 V HA -0.088 4.033 4.120 0.001 0.000 0.251 104 V C 2.484 178.585 176.094 0.013 0.000 1.064 104 V CA 3.075 65.424 62.300 0.082 0.000 1.066 104 V CB -0.310 31.554 31.823 0.069 0.000 0.667 104 V HN 0.729 nan 8.190 nan 0.000 0.461 105 E N 0.568 120.777 120.200 0.016 0.000 2.072 105 E HA -0.108 4.243 4.350 0.001 0.000 0.191 105 E C 2.342 178.920 176.600 -0.036 0.000 0.985 105 E CA 1.510 57.908 56.400 -0.003 0.000 0.801 105 E CB -0.820 28.889 29.700 0.014 0.000 0.750 105 E HN 0.698 nan 8.360 nan 0.000 0.452 106 A N 0.872 123.667 122.820 -0.041 0.000 1.883 106 A HA -0.226 4.095 4.320 0.001 0.000 0.217 106 A C 2.593 180.054 177.584 -0.206 0.000 1.186 106 A CA 1.689 53.671 52.037 -0.090 0.000 0.624 106 A CB -1.174 17.792 19.000 -0.056 0.000 0.822 106 A HN 0.428 nan 8.150 nan 0.000 0.444 107 C N -0.484 118.634 119.300 -0.302 0.000 2.440 107 C HA -0.030 4.430 4.460 0.001 0.000 0.278 107 C C 2.660 177.501 174.990 -0.248 0.000 1.295 107 C CA 1.463 60.231 59.018 -0.417 0.000 1.738 107 C CB -1.238 26.229 27.740 -0.455 0.000 1.987 107 C HN 0.622 nan 8.230 nan 0.000 0.492 108 K N 0.565 120.853 120.400 -0.187 0.000 2.057 108 K HA -0.078 4.243 4.320 0.001 0.000 0.207 108 K C 2.299 178.699 176.600 -0.335 0.000 1.049 108 K CA 1.485 57.612 56.287 -0.265 0.000 0.931 108 K CB -0.306 32.087 32.500 -0.178 0.000 0.714 108 K HN 0.565 nan 8.250 nan 0.000 0.440 109 A N 1.609 124.338 122.820 -0.152 0.000 1.865 109 A HA -0.216 4.104 4.320 0.001 0.000 0.217 109 A C 2.395 179.933 177.584 -0.076 0.000 1.191 109 A CA 2.154 54.156 52.037 -0.058 0.000 0.623 109 A CB -0.987 17.996 19.000 -0.029 0.000 0.826 109 A HN 0.356 nan 8.150 nan 0.000 0.444 110 A N -0.750 121.995 122.820 -0.124 0.000 1.892 110 A HA -0.099 4.222 4.320 0.001 0.000 0.218 110 A C 2.248 179.766 177.584 -0.109 0.000 1.188 110 A CA 2.070 54.038 52.037 -0.115 0.000 0.631 110 A CB -1.124 17.780 19.000 -0.161 0.000 0.822 110 A HN 0.498 nan 8.150 nan 0.000 0.447 111 V N -0.530 119.280 119.914 -0.173 0.000 2.490 111 V HA -0.297 3.824 4.120 0.001 0.000 0.250 111 V C 2.236 178.290 176.094 -0.065 0.000 1.061 111 V CA 2.374 64.578 62.300 -0.160 0.000 1.064 111 V CB -1.062 30.627 31.823 -0.224 0.000 0.670 111 V HN 0.769 nan 8.190 nan 0.000 0.461 112 H N -0.852 118.199 119.070 -0.032 0.000 2.436 112 H HA -0.092 4.465 4.556 0.001 0.000 0.294 112 H C 2.383 177.696 175.328 -0.024 0.000 1.048 112 H CA 1.053 57.087 56.048 -0.023 0.000 1.353 112 H CB 0.086 29.838 29.762 -0.017 0.000 1.414 112 H HN 0.391 nan 8.280 nan 0.000 0.536 113 N N 1.356 120.105 118.700 0.082 0.000 2.043 113 N HA -0.154 4.587 4.740 0.001 0.000 0.193 113 N C 1.717 177.238 175.510 0.018 0.000 1.037 113 N CA 1.285 54.354 53.050 0.031 0.000 0.851 113 N CB -0.324 38.164 38.487 0.002 0.000 1.027 113 N HN 0.277 nan 8.380 nan 0.000 0.422 114 L N -0.017 121.208 121.223 0.003 0.000 2.093 114 L HA -0.078 4.262 4.340 0.001 0.000 0.208 114 L C 2.363 179.237 176.870 0.007 0.000 1.085 114 L CA 0.646 55.481 54.840 -0.008 0.000 0.755 114 L CB -0.373 41.667 42.059 -0.032 0.000 0.904 114 L HN 0.216 nan 8.230 nan 0.000 0.435 115 L N -0.452 120.791 121.223 0.033 0.000 2.141 115 L HA -0.158 4.182 4.340 0.001 0.000 0.209 115 L C 2.756 179.641 176.870 0.024 0.000 1.094 115 L CA 0.981 55.845 54.840 0.040 0.000 0.763 115 L CB -0.582 41.530 42.059 0.089 0.000 0.908 115 L HN 0.248 nan 8.230 nan 0.000 0.437 116 A N -1.038 121.798 122.820 0.026 0.000 2.066 116 A HA -0.144 4.177 4.320 0.001 0.000 0.218 116 A C 1.947 179.533 177.584 0.004 0.000 1.157 116 A CA 0.875 52.918 52.037 0.010 0.000 0.670 116 A CB -0.156 18.850 19.000 0.011 0.000 0.804 116 A HN 0.344 nan 8.150 nan 0.000 0.453 117 Q N -0.330 119.472 119.800 0.004 0.000 2.444 117 Q HA 0.076 4.417 4.340 0.001 0.000 0.206 117 Q C -0.139 175.860 176.000 -0.002 0.000 0.948 117 Q CA 0.091 55.894 55.803 -0.001 0.000 0.946 117 Q CB -0.312 28.424 28.738 -0.004 0.000 1.027 117 Q HN 0.675 nan 8.270 nan 0.000 0.513 118 R N -0.004 120.496 120.500 0.001 0.000 3.251 118 R HA -0.144 4.197 4.340 0.001 0.000 0.249 118 R C 0.157 176.455 176.300 -0.003 0.000 0.949 118 R CA 0.573 56.673 56.100 -0.000 0.000 0.645 118 R CB -2.581 27.718 30.300 -0.001 0.000 1.065 118 R HN 0.208 nan 8.270 nan 0.000 0.452 119 V N -1.447 118.464 119.914 -0.005 0.000 2.963 119 V HA 0.136 4.257 4.120 0.001 0.000 0.306 119 V C 1.500 177.588 176.094 -0.010 0.000 1.077 119 V CA 0.502 62.796 62.300 -0.011 0.000 1.124 119 V CB 1.894 33.706 31.823 -0.018 0.000 0.987 119 V HN 0.368 nan 8.190 nan 0.000 0.487 120 S N 1.113 116.806 115.700 -0.011 0.000 2.575 120 S HA 0.526 4.996 4.470 0.001 0.000 0.215 120 S C 0.731 175.323 174.600 -0.013 0.000 0.966 120 S CA 0.205 58.399 58.200 -0.009 0.000 0.911 120 S CB -0.118 63.078 63.200 -0.007 0.000 0.780 120 S HN 1.800 nan 8.310 nan 0.000 0.514 121 G N 0.615 109.403 108.800 -0.021 0.000 2.733 121 G HA2 0.545 4.505 3.960 0.001 0.000 0.297 121 G HA3 0.545 4.505 3.960 0.001 0.000 0.297 121 G C -1.782 173.088 174.900 -0.049 0.000 1.452 121 G CA -0.898 44.183 45.100 -0.030 0.000 0.940 121 G HN 0.222 nan 8.290 nan 0.000 0.547 122 L N 1.644 122.823 121.223 -0.074 0.000 2.341 122 L HA 0.620 4.961 4.340 0.001 0.000 0.278 122 L C -0.358 176.417 176.870 -0.158 0.000 1.005 122 L CA -0.797 53.973 54.840 -0.117 0.000 0.818 122 L CB 2.154 44.127 42.059 -0.144 0.000 1.259 122 L HN 0.370 nan 8.230 nan 0.000 0.418 123 I N 4.488 124.969 120.570 -0.149 0.000 2.382 123 I HA 0.292 4.463 4.170 0.001 0.000 0.286 123 I C -0.820 175.183 176.117 -0.190 0.000 1.002 123 I CA -0.602 60.603 61.300 -0.160 0.000 1.135 123 I CB 1.847 39.795 38.000 -0.086 0.000 1.288 123 I HN 0.341 nan 8.210 nan 0.000 0.448 124 I N 6.032 126.418 120.570 -0.305 0.000 2.310 124 I HA 0.151 4.322 4.170 0.001 0.000 0.287 124 I C 0.509 176.589 176.117 -0.061 0.000 1.073 124 I CA -0.515 60.628 61.300 -0.262 0.000 1.216 124 I CB 0.103 37.760 38.000 -0.571 0.000 1.415 124 I HN 0.513 nan 8.210 nan 0.000 0.480 125 N N 6.561 125.269 118.700 0.013 0.000 2.918 125 N HA 0.164 4.904 4.740 0.001 0.000 0.247 125 N C -1.585 174.025 175.510 0.166 0.000 1.117 125 N CA -0.207 52.887 53.050 0.073 0.000 1.005 125 N CB 0.427 38.934 38.487 0.034 0.000 1.297 125 N HN 0.463 nan 8.380 nan 0.000 0.513 126 Y N 2.994 123.315 120.300 0.035 0.000 2.390 126 Y HA 0.312 4.862 4.550 0.001 0.000 0.324 126 Y C -2.623 173.330 175.900 0.088 0.000 1.151 126 Y CA -1.628 56.500 58.100 0.048 0.000 1.053 126 Y CB 1.879 40.361 38.460 0.037 0.000 1.277 126 Y HN 0.345 nan 8.280 nan 0.000 0.432 127 P HA 0.192 nan 4.420 nan 0.000 0.266 127 P C -1.135 176.138 177.300 -0.045 0.000 1.215 127 P CA 0.529 63.538 63.100 -0.152 0.000 0.763 127 P CB 0.944 32.534 31.700 -0.184 0.000 0.806 128 L N 3.828 125.089 121.223 0.064 0.000 2.441 128 L HA 0.314 4.655 4.340 0.001 0.000 0.270 128 L C 0.312 177.196 176.870 0.024 0.000 0.973 128 L CA -0.907 53.987 54.840 0.090 0.000 0.842 128 L CB 1.858 44.017 42.059 0.166 0.000 1.239 128 L HN 0.223 nan 8.230 nan 0.000 0.406 129 D N 1.790 122.197 120.400 0.012 0.000 2.362 129 D HA -0.066 4.575 4.640 0.001 0.000 0.238 129 D C 0.716 177.000 176.300 -0.028 0.000 1.212 129 D CA -0.192 53.801 54.000 -0.012 0.000 0.902 129 D CB 1.212 42.006 40.800 -0.009 0.000 1.180 129 D HN 0.540 nan 8.370 nan 0.000 0.445 130 D N -0.178 120.199 120.400 -0.038 0.000 2.160 130 D HA -0.202 4.439 4.640 0.001 0.000 0.189 130 D C 1.695 177.957 176.300 -0.063 0.000 1.003 130 D CA 1.473 55.440 54.000 -0.055 0.000 0.846 130 D CB 0.322 41.097 40.800 -0.042 0.000 0.949 130 D HN 0.294 nan 8.370 nan 0.000 0.446 131 Q N 0.445 120.222 119.800 -0.040 0.000 2.172 131 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 131 Q C 1.744 177.727 176.000 -0.029 0.000 0.964 131 Q CA 0.769 56.552 55.803 -0.034 0.000 0.855 131 Q CB -0.375 28.352 28.738 -0.018 0.000 0.918 131 Q HN 0.385 nan 8.270 nan 0.000 0.444 132 D N 0.778 121.170 120.400 -0.014 0.000 2.144 132 D HA -0.088 4.553 4.640 0.001 0.000 0.199 132 D C 1.731 178.025 176.300 -0.009 0.000 0.984 132 D CA 1.357 55.362 54.000 0.010 0.000 0.834 132 D CB -0.086 40.740 40.800 0.043 0.000 0.955 132 D HN 0.219 nan 8.370 nan 0.000 0.465 133 A N 0.642 123.420 122.820 -0.071 0.000 1.940 133 A HA -0.160 4.161 4.320 0.001 0.000 0.219 133 A C 2.347 179.755 177.584 -0.294 0.000 1.176 133 A CA 1.010 52.903 52.037 -0.241 0.000 0.631 133 A CB -0.673 18.112 19.000 -0.358 0.000 0.814 133 A HN 0.211 nan 8.150 nan 0.000 0.446 134 I N -0.679 119.787 120.570 -0.174 0.000 2.406 134 I HA -0.173 3.998 4.170 0.001 0.000 0.249 134 I C 2.910 178.993 176.117 -0.056 0.000 1.122 134 I CA 0.786 62.007 61.300 -0.133 0.000 1.431 134 I CB -0.220 37.727 38.000 -0.089 0.000 1.087 134 I HN 0.343 nan 8.210 nan 0.000 0.424 135 A N 0.490 123.293 122.820 -0.027 0.000 1.877 135 A HA -0.162 4.158 4.320 0.001 0.000 0.216 135 A C 2.415 180.022 177.584 0.037 0.000 1.186 135 A CA 1.825 53.868 52.037 0.009 0.000 0.620 135 A CB -1.009 17.999 19.000 0.013 0.000 0.822 135 A HN 0.213 nan 8.150 nan 0.000 0.443 136 V N 0.378 120.328 119.914 0.061 0.000 2.332 136 V HA -0.248 3.872 4.120 0.001 0.000 0.248 136 V C 2.678 178.908 176.094 0.227 0.000 1.055 136 V CA 2.249 64.633 62.300 0.139 0.000 1.038 136 V CB -0.704 31.285 31.823 0.276 0.000 0.651 136 V HN 0.670 nan 8.190 nan 0.000 0.450 137 E N 0.509 120.870 120.200 0.267 0.000 2.077 137 E HA -0.217 4.134 4.350 0.001 0.000 0.193 137 E C 2.277 178.967 176.600 0.150 0.000 0.989 137 E CA 1.594 58.177 56.400 0.306 0.000 0.800 137 E CB -0.178 29.587 29.700 0.109 0.000 0.746 137 E HN 0.525 nan 8.360 nan 0.000 0.452 138 A N 1.298 124.171 122.820 0.087 0.000 1.908 138 A HA -0.087 4.233 4.320 0.001 0.000 0.218 138 A C 2.389 180.025 177.584 0.088 0.000 1.181 138 A CA 2.055 54.134 52.037 0.069 0.000 0.627 138 A CB -0.699 18.329 19.000 0.048 0.000 0.818 138 A HN 0.333 nan 8.150 nan 0.000 0.445 139 A N -1.538 121.338 122.820 0.092 0.000 2.216 139 A HA -0.056 4.265 4.320 0.001 0.000 0.214 139 A C 1.871 179.525 177.584 0.117 0.000 1.160 139 A CA 1.311 53.418 52.037 0.117 0.000 0.725 139 A CB -1.075 17.921 19.000 -0.007 0.000 0.784 139 A HN 0.596 nan 8.150 nan 0.000 0.472 140 C N -0.434 118.921 119.300 0.091 0.000 2.562 140 C HA 0.213 4.674 4.460 0.001 0.000 0.266 140 C C 1.811 176.843 174.990 0.070 0.000 1.382 140 C CA 0.680 59.739 59.018 0.068 0.000 1.742 140 C CB -2.002 25.774 27.740 0.059 0.000 1.812 140 C HN 0.932 nan 8.230 nan 0.000 0.559 141 T N 1.489 116.090 114.554 0.079 0.000 14.123 141 T HA -0.370 3.980 4.350 0.001 0.000 0.422 141 T C 0.450 175.176 174.700 0.045 0.000 1.439 141 T CA 1.706 63.842 62.100 0.059 0.000 2.346 141 T CB -1.535 67.365 68.868 0.053 0.000 2.754 141 T HN 0.721 nan 8.240 nan 0.000 0.247 142 N N 0.656 119.375 118.700 0.033 0.000 2.370 142 N HA 0.397 5.138 4.740 0.001 0.000 0.198 142 N C 0.118 175.642 175.510 0.023 0.000 1.156 142 N CA -0.215 52.851 53.050 0.026 0.000 0.839 142 N CB 0.312 38.810 38.487 0.019 0.000 0.989 142 N HN 0.579 nan 8.380 nan 0.000 0.468 143 V N 2.146 122.074 119.914 0.023 0.000 2.406 143 V HA 0.257 4.377 4.120 0.001 0.000 0.272 143 V C -1.958 174.142 176.094 0.010 0.000 1.043 143 V CA -1.822 60.486 62.300 0.012 0.000 0.915 143 V CB 1.022 32.849 31.823 0.007 0.000 0.988 143 V HN 0.130 nan 8.190 nan 0.000 0.466 144 P HA 0.124 nan 4.420 nan 0.000 0.258 144 P C -0.566 176.723 177.300 -0.018 0.000 1.172 144 P CA 0.584 63.687 63.100 0.005 0.000 0.762 144 P CB 0.363 32.063 31.700 -0.001 0.000 0.764 145 A N 3.799 126.614 122.820 -0.008 0.000 2.386 145 A HA 0.737 5.058 4.320 0.001 0.000 0.311 145 A C -1.535 176.009 177.584 -0.066 0.000 1.068 145 A CA -0.532 51.449 52.037 -0.093 0.000 0.743 145 A CB 1.031 19.965 19.000 -0.109 0.000 1.258 145 A HN 0.437 nan 8.150 nan 0.000 0.429 146 L N 1.694 122.793 121.223 -0.206 0.000 2.438 146 L HA 0.689 5.030 4.340 0.001 0.000 0.270 146 L C -1.602 175.137 176.870 -0.218 0.000 0.972 146 L CA -0.569 54.226 54.840 -0.074 0.000 0.831 146 L CB 1.291 43.322 42.059 -0.048 0.000 1.273 146 L HN 0.615 nan 8.230 nan 0.000 0.405 147 F N 4.804 124.758 119.950 0.005 0.000 2.420 147 F HA 0.441 4.969 4.527 0.001 0.000 0.342 147 F C 0.952 176.759 175.800 0.011 0.000 1.113 147 F CA -0.412 57.599 58.000 0.017 0.000 1.059 147 F CB 1.232 40.245 39.000 0.022 0.000 1.128 147 F HN 0.316 nan 8.300 nan 0.000 0.475 148 L N 0.972 122.282 121.223 0.145 0.000 2.731 148 L HA 0.286 4.626 4.340 0.001 0.000 0.240 148 L C -0.020 176.920 176.870 0.116 0.000 1.120 148 L CA 0.231 55.126 54.840 0.093 0.000 0.913 148 L CB 0.249 42.337 42.059 0.048 0.000 1.213 148 L HN 0.458 nan 8.230 nan 0.000 0.515 149 D N 1.720 122.209 120.400 0.148 0.000 2.613 149 D HA 0.389 5.030 4.640 0.001 0.000 0.312 149 D C -0.759 175.608 176.300 0.112 0.000 1.202 149 D CA 0.073 54.142 54.000 0.114 0.000 0.825 149 D CB 0.849 41.691 40.800 0.070 0.000 1.113 149 D HN -0.022 nan 8.370 nan 0.000 0.502 150 V N -0.959 119.016 119.914 0.102 0.000 3.206 150 V HA 0.754 4.874 4.120 0.001 0.000 0.305 150 V C 0.061 176.186 176.094 0.052 0.000 1.257 150 V CA -0.919 61.417 62.300 0.061 0.000 1.057 150 V CB 1.280 33.128 31.823 0.041 0.000 1.075 150 V HN 0.204 nan 8.190 nan 0.000 0.443 151 S N 0.266 115.978 115.700 0.020 0.000 2.617 151 S HA 0.278 4.749 4.470 0.001 0.000 0.269 151 S C 0.545 175.184 174.600 0.065 0.000 1.292 151 S CA 0.282 58.507 58.200 0.041 0.000 1.010 151 S CB 1.050 64.246 63.200 -0.006 0.000 0.944 151 S HN 1.079 nan 8.310 nan 0.000 0.536 152 D N 0.852 121.324 120.400 0.120 0.000 2.352 152 D HA -0.021 4.620 4.640 0.001 0.000 0.232 152 D C 0.965 177.293 176.300 0.045 0.000 1.055 152 D CA 0.233 54.279 54.000 0.077 0.000 0.891 152 D CB -0.137 40.713 40.800 0.083 0.000 0.897 152 D HN 0.464 nan 8.370 nan 0.000 0.529 153 Q N 0.244 120.065 119.800 0.035 0.000 2.402 153 Q HA 0.071 4.411 4.340 0.001 0.000 0.206 153 Q C 0.298 176.292 176.000 -0.010 0.000 0.919 153 Q CA 0.438 56.250 55.803 0.014 0.000 0.923 153 Q CB 0.140 28.886 28.738 0.013 0.000 1.048 153 Q HN 0.235 nan 8.270 nan 0.000 0.515 154 T N 3.942 118.479 114.554 -0.027 0.000 2.851 154 T HA 0.169 4.520 4.350 0.001 0.000 0.298 154 T C -2.240 172.424 174.700 -0.059 0.000 0.977 154 T CA -1.066 60.996 62.100 -0.062 0.000 1.126 154 T CB 1.231 70.032 68.868 -0.111 0.000 0.916 154 T HN 0.057 nan 8.240 nan 0.000 0.529 155 P HA 0.255 nan 4.420 nan 0.000 0.230 155 P C -0.472 176.793 177.300 -0.057 0.000 1.791 155 P CA -0.084 62.991 63.100 -0.042 0.000 1.020 155 P CB -0.692 30.989 31.700 -0.031 0.000 1.977 156 I N -1.953 118.574 120.570 -0.071 0.000 3.239 156 I HA 0.471 4.642 4.170 0.001 0.000 0.314 156 I C -0.761 175.372 176.117 0.026 0.000 1.126 156 I CA -1.878 59.385 61.300 -0.061 0.000 0.973 156 I CB 2.003 39.840 38.000 -0.273 0.000 1.252 156 I HN -0.197 nan 8.210 nan 0.000 0.463 157 N N 2.039 120.810 118.700 0.119 0.000 2.442 157 N HA 0.395 5.135 4.740 0.001 0.000 0.265 157 N C -0.833 174.807 175.510 0.217 0.000 1.138 157 N CA -0.112 53.024 53.050 0.143 0.000 0.956 157 N CB 0.788 39.354 38.487 0.133 0.000 1.067 157 N HN 0.742 nan 8.380 nan 0.000 0.474 158 S N 1.593 117.369 115.700 0.126 0.000 2.537 158 S HA 0.551 5.021 4.470 0.001 0.000 0.271 158 S C -1.160 173.467 174.600 0.044 0.000 1.148 158 S CA -0.955 57.320 58.200 0.125 0.000 0.868 158 S CB 1.040 64.306 63.200 0.111 0.000 1.115 158 S HN 0.370 nan 8.310 nan 0.000 0.461 159 I N 3.317 123.894 120.570 0.011 0.000 2.439 159 I HA 0.543 4.714 4.170 0.001 0.000 0.283 159 I C -0.656 175.385 176.117 -0.126 0.000 1.023 159 I CA -0.770 60.489 61.300 -0.070 0.000 1.100 159 I CB 1.469 39.408 38.000 -0.102 0.000 1.238 159 I HN 0.865 nan 8.210 nan 0.000 0.445 160 I N 1.280 121.770 120.570 -0.132 0.000 2.934 160 I HA 0.621 4.791 4.170 0.001 0.000 0.306 160 I C -1.108 174.899 176.117 -0.182 0.000 1.110 160 I CA -0.771 60.457 61.300 -0.120 0.000 1.019 160 I CB 2.058 40.091 38.000 0.055 0.000 1.227 160 I HN 0.119 nan 8.210 nan 0.000 0.434 161 F N 2.023 122.018 119.950 0.076 0.000 2.418 161 F HA 0.278 4.805 4.527 0.001 0.000 0.341 161 F C 1.352 177.174 175.800 0.037 0.000 1.120 161 F CA 0.014 58.042 58.000 0.047 0.000 1.232 161 F CB 1.082 40.120 39.000 0.063 0.000 1.175 161 F HN 0.563 nan 8.300 nan 0.000 0.569 162 S N 1.945 117.754 115.700 0.182 0.000 2.457 162 S HA 0.014 4.485 4.470 0.001 0.000 0.294 162 S C 1.018 175.646 174.600 0.047 0.000 1.201 162 S CA -0.566 57.631 58.200 -0.005 0.000 1.112 162 S CB -0.508 62.678 63.200 -0.024 0.000 1.018 162 S HN 0.682 nan 8.310 nan 0.000 0.511 163 H N 3.207 122.371 119.070 0.157 0.000 2.462 163 H HA 0.182 4.739 4.556 0.001 0.000 0.292 163 H C 1.675 177.085 175.328 0.136 0.000 1.049 163 H CA 1.007 57.139 56.048 0.140 0.000 1.334 163 H CB -0.079 29.716 29.762 0.055 0.000 1.404 163 H HN 0.529 nan 8.280 nan 0.000 0.544 164 E N 1.196 121.361 120.200 -0.059 0.000 2.038 164 E HA -0.157 4.193 4.350 0.001 0.000 0.195 164 E C 1.552 178.185 176.600 0.056 0.000 1.000 164 E CA 1.384 57.872 56.400 0.147 0.000 0.803 164 E CB -0.187 29.555 29.700 0.070 0.000 0.750 164 E HN 0.630 nan 8.360 nan 0.000 0.448 165 D N -0.227 120.165 120.400 -0.012 0.000 2.117 165 D HA -0.081 4.560 4.640 0.001 0.000 0.198 165 D C 1.979 178.256 176.300 -0.037 0.000 0.982 165 D CA 1.327 55.292 54.000 -0.058 0.000 0.828 165 D CB -0.688 40.088 40.800 -0.039 0.000 0.967 165 D HN 0.275 nan 8.370 nan 0.000 0.464 166 G N 0.624 109.459 108.800 0.058 0.000 2.446 166 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 166 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 166 G C 1.744 176.785 174.900 0.235 0.000 1.168 166 G CA 2.262 47.423 45.100 0.102 0.000 0.771 166 G HN 0.431 nan 8.290 nan 0.000 0.551 167 T N -1.054 113.663 114.554 0.270 0.000 2.812 167 T HA -0.017 4.334 4.350 0.001 0.000 0.264 167 T C 2.234 177.042 174.700 0.180 0.000 1.042 167 T CA 1.198 63.527 62.100 0.383 0.000 1.140 167 T CB -0.230 68.821 68.868 0.305 0.000 0.870 167 T HN 0.326 nan 8.240 nan 0.000 0.445 168 R N 0.913 121.234 120.500 -0.299 0.000 2.080 168 R HA -0.022 4.318 4.340 0.001 0.000 0.236 168 R C 2.551 178.719 176.300 -0.220 0.000 1.137 168 R CA 1.506 57.162 56.100 -0.739 0.000 0.943 168 R CB -0.669 28.990 30.300 -1.069 0.000 0.846 168 R HN 0.434 nan 8.270 nan 0.000 0.431 169 L N -0.184 120.966 121.223 -0.121 0.000 2.012 169 L HA -0.159 4.182 4.340 0.001 0.000 0.210 169 L C 2.624 179.514 176.870 0.035 0.000 1.073 169 L CA 1.660 56.473 54.840 -0.046 0.000 0.748 169 L CB -0.824 41.191 42.059 -0.074 0.000 0.891 169 L HN 0.513 nan 8.230 nan 0.000 0.431 170 G N -0.688 108.168 108.800 0.094 0.000 2.433 170 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 170 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 170 G C 1.581 176.550 174.900 0.115 0.000 1.186 170 G CA 0.956 46.138 45.100 0.137 0.000 0.779 170 G HN 0.189 nan 8.290 nan 0.000 0.543 171 V N 0.888 120.876 119.914 0.124 0.000 2.295 171 V HA -0.194 3.926 4.120 0.001 0.000 0.246 171 V C 2.727 178.875 176.094 0.090 0.000 1.049 171 V CA 2.330 64.692 62.300 0.103 0.000 1.024 171 V CB -0.590 31.351 31.823 0.195 0.000 0.648 171 V HN 0.481 nan 8.190 nan 0.000 0.447 172 E N -0.655 119.591 120.200 0.077 0.000 2.077 172 E HA -0.284 4.066 4.350 0.001 0.000 0.193 172 E C 2.161 178.814 176.600 0.089 0.000 0.989 172 E CA 1.579 58.022 56.400 0.070 0.000 0.800 172 E CB -0.281 29.442 29.700 0.038 0.000 0.746 172 E HN 0.755 nan 8.360 nan 0.000 0.452 173 H N 0.947 120.024 119.070 0.012 0.000 2.319 173 H HA -0.091 4.466 4.556 0.001 0.000 0.299 173 H C 1.947 177.302 175.328 0.045 0.000 1.092 173 H CA 1.598 57.656 56.048 0.017 0.000 1.302 173 H CB -0.132 29.630 29.762 -0.000 0.000 1.373 173 H HN 0.041 nan 8.280 nan 0.000 0.497 174 L N -0.963 120.261 121.223 0.000 0.000 2.044 174 L HA -0.104 4.236 4.340 0.001 0.000 0.205 174 L C 2.598 179.510 176.870 0.071 0.000 1.075 174 L CA 0.855 55.689 54.840 -0.011 0.000 0.747 174 L CB -0.423 41.607 42.059 -0.048 0.000 0.903 174 L HN 0.174 nan 8.230 nan 0.000 0.435 175 V N 0.575 120.519 119.914 0.050 0.000 2.287 175 V HA -0.339 3.782 4.120 0.001 0.000 0.248 175 V C 2.839 178.939 176.094 0.009 0.000 1.053 175 V CA 1.940 64.266 62.300 0.043 0.000 1.027 175 V CB -0.982 30.872 31.823 0.052 0.000 0.646 175 V HN 0.499 nan 8.190 nan 0.000 0.447 176 A N -0.615 122.202 122.820 -0.004 0.000 1.986 176 A HA -0.191 4.130 4.320 0.001 0.000 0.220 176 A C 2.096 179.643 177.584 -0.062 0.000 1.171 176 A CA 1.841 53.862 52.037 -0.026 0.000 0.640 176 A CB -0.541 18.450 19.000 -0.015 0.000 0.811 176 A HN 0.550 nan 8.150 nan 0.000 0.451 177 L N -1.651 119.521 121.223 -0.086 0.000 2.591 177 L HA 0.201 4.541 4.340 0.001 0.000 0.228 177 L C 1.593 178.351 176.870 -0.187 0.000 1.133 177 L CA 0.523 55.301 54.840 -0.105 0.000 0.880 177 L CB -0.098 41.929 42.059 -0.054 0.000 1.033 177 L HN 0.617 nan 8.230 nan 0.000 0.450 178 G N -0.927 107.789 108.800 -0.141 0.000 2.141 178 G HA2 -0.214 3.746 3.960 0.001 0.000 0.231 178 G HA3 -0.214 3.746 3.960 0.001 0.000 0.231 178 G C 0.168 174.931 174.900 -0.229 0.000 0.984 178 G CA -0.506 44.489 45.100 -0.175 0.000 0.660 178 G HN 0.389 nan 8.290 nan 0.000 0.525 179 H N 0.112 119.152 119.070 -0.051 0.000 2.683 179 H HA 0.426 4.983 4.556 0.001 0.000 0.339 179 H C 1.111 176.421 175.328 -0.030 0.000 1.081 179 H CA 0.724 56.746 56.048 -0.043 0.000 1.432 179 H CB 1.350 31.079 29.762 -0.055 0.000 1.462 179 H HN 0.462 nan 8.280 nan 0.000 0.557 180 Q N 0.675 120.525 119.800 0.083 0.000 2.254 180 Q HA 0.065 4.406 4.340 0.001 0.000 0.259 180 Q C -0.202 175.822 176.000 0.040 0.000 0.815 180 Q CA 0.048 55.878 55.803 0.045 0.000 0.961 180 Q CB 1.178 29.925 28.738 0.016 0.000 1.140 180 Q HN 0.484 nan 8.270 nan 0.000 0.502 181 Q N 1.103 120.934 119.800 0.051 0.000 2.509 181 Q HA 0.375 4.716 4.340 0.001 0.000 0.230 181 Q C -0.908 175.098 176.000 0.009 0.000 1.089 181 Q CA 0.215 56.034 55.803 0.027 0.000 0.901 181 Q CB 0.973 29.727 28.738 0.026 0.000 1.208 181 Q HN 0.289 nan 8.270 nan 0.000 0.529 182 I N 1.298 121.858 120.570 -0.016 0.000 2.389 182 I HA 0.518 4.689 4.170 0.001 0.000 0.288 182 I C -0.149 175.916 176.117 -0.086 0.000 0.999 182 I CA -0.889 60.370 61.300 -0.069 0.000 1.129 182 I CB 1.874 39.826 38.000 -0.079 0.000 1.288 182 I HN 0.361 nan 8.210 nan 0.000 0.444 183 A N 7.581 130.332 122.820 -0.115 0.000 2.303 183 A HA 0.844 5.165 4.320 0.001 0.000 0.317 183 A C -0.651 176.815 177.584 -0.198 0.000 1.149 183 A CA -0.500 51.469 52.037 -0.113 0.000 0.822 183 A CB 0.750 19.697 19.000 -0.087 0.000 1.131 183 A HN 0.700 nan 8.150 nan 0.000 0.493 184 L N 2.009 123.130 121.223 -0.171 0.000 2.296 184 L HA 0.462 4.803 4.340 0.001 0.000 0.286 184 L C -0.879 175.934 176.870 -0.095 0.000 1.023 184 L CA -0.733 53.956 54.840 -0.252 0.000 0.812 184 L CB 1.550 43.533 42.059 -0.127 0.000 1.223 184 L HN 0.600 nan 8.230 nan 0.000 0.421 185 L N 3.852 125.030 121.223 -0.076 0.000 2.313 185 L HA 0.644 4.985 4.340 0.001 0.000 0.273 185 L C 0.195 177.178 176.870 0.189 0.000 1.028 185 L CA -0.153 54.708 54.840 0.035 0.000 0.871 185 L CB 0.959 43.023 42.059 0.009 0.000 1.242 185 L HN 0.668 nan 8.230 nan 0.000 0.434 186 A N 3.244 126.150 122.820 0.143 0.000 2.304 186 A HA 0.722 5.043 4.320 0.001 0.000 0.271 186 A C 0.744 178.194 177.584 -0.224 0.000 1.091 186 A CA 0.082 52.151 52.037 0.053 0.000 0.812 186 A CB 0.183 19.177 19.000 -0.011 0.000 1.056 186 A HN 0.826 nan 8.150 nan 0.000 0.489 187 G N 0.079 108.577 108.800 -0.504 0.000 2.683 187 G HA2 0.459 4.420 3.960 0.001 0.000 0.260 187 G HA3 0.459 4.420 3.960 0.001 0.000 0.260 187 G C -2.477 171.927 174.900 -0.826 0.000 1.238 187 G CA -0.996 43.373 45.100 -1.219 0.000 0.934 187 G HN 0.599 nan 8.290 nan 0.000 0.534 188 P HA 0.086 nan 4.420 nan 0.000 0.271 188 P C 0.750 177.853 177.300 -0.328 0.000 1.216 188 P CA -0.045 62.769 63.100 -0.477 0.000 0.771 188 P CB 1.003 32.461 31.700 -0.403 0.000 0.864 189 L N 2.205 123.306 121.223 -0.203 0.000 2.552 189 L HA -0.093 4.247 4.340 0.001 0.000 0.227 189 L C 2.327 179.139 176.870 -0.096 0.000 1.146 189 L CA 0.987 55.743 54.840 -0.140 0.000 0.858 189 L CB -0.696 41.304 42.059 -0.098 0.000 0.969 189 L HN 0.424 nan 8.230 nan 0.000 0.451 190 S N -1.629 114.017 115.700 -0.089 0.000 2.474 190 S HA -0.105 4.366 4.470 0.001 0.000 0.235 190 S C 1.208 175.784 174.600 -0.041 0.000 0.997 190 S CA 0.364 58.533 58.200 -0.051 0.000 0.949 190 S CB -0.272 62.906 63.200 -0.037 0.000 0.766 190 S HN 0.340 nan 8.310 nan 0.000 0.517 191 S N 0.863 116.539 115.700 -0.040 0.000 2.465 191 S HA 0.335 4.806 4.470 0.001 0.000 0.279 191 S C 1.004 175.602 174.600 -0.003 0.000 1.201 191 S CA -0.386 57.826 58.200 0.019 0.000 1.053 191 S CB 1.273 64.593 63.200 0.199 0.000 0.953 191 S HN 0.307 nan 8.310 nan 0.000 0.488 192 V N 5.411 125.317 119.914 -0.012 0.000 2.380 192 V HA -0.137 3.984 4.120 0.001 0.000 0.251 192 V C 2.138 178.203 176.094 -0.048 0.000 1.063 192 V CA 2.840 65.120 62.300 -0.033 0.000 1.055 192 V CB -0.832 30.977 31.823 -0.024 0.000 0.657 192 V HN 0.979 nan 8.190 nan 0.000 0.455 193 S N -0.302 115.403 115.700 0.009 0.000 2.387 193 S HA 0.025 4.495 4.470 0.001 0.000 0.226 193 S C 2.124 176.710 174.600 -0.023 0.000 1.026 193 S CA 1.172 59.376 58.200 0.007 0.000 0.972 193 S CB -0.374 62.871 63.200 0.075 0.000 0.814 193 S HN 0.845 nan 8.310 nan 0.000 0.477 194 A N 2.366 125.226 122.820 0.068 0.000 1.877 194 A HA -0.141 4.180 4.320 0.001 0.000 0.216 194 A C 2.117 179.571 177.584 -0.217 0.000 1.186 194 A CA 1.292 53.272 52.037 -0.094 0.000 0.620 194 A CB -0.500 18.350 19.000 -0.250 0.000 0.822 194 A HN 0.425 nan 8.150 nan 0.000 0.443 195 R N -0.544 119.861 120.500 -0.160 0.000 2.091 195 R HA -0.088 4.252 4.340 0.001 0.000 0.238 195 R C 2.039 178.215 176.300 -0.205 0.000 1.136 195 R CA 1.495 57.502 56.100 -0.154 0.000 0.959 195 R CB -0.625 29.612 30.300 -0.105 0.000 0.856 195 R HN 0.510 nan 8.270 nan 0.000 0.437 196 L N 0.154 121.224 121.223 -0.254 0.000 2.093 196 L HA -0.152 4.189 4.340 0.001 0.000 0.208 196 L C 2.577 179.226 176.870 -0.368 0.000 1.085 196 L CA 1.381 55.987 54.840 -0.390 0.000 0.755 196 L CB -0.267 41.413 42.059 -0.632 0.000 0.904 196 L HN 0.151 nan 8.230 nan 0.000 0.435 197 R N -0.713 119.522 120.500 -0.442 0.000 2.075 197 R HA -0.119 4.221 4.340 0.001 0.000 0.226 197 R C 2.156 177.878 176.300 -0.964 0.000 1.114 197 R CA 0.803 56.453 56.100 -0.749 0.000 0.972 197 R CB -0.427 29.243 30.300 -1.050 0.000 0.869 197 R HN 0.115 nan 8.270 nan 0.000 0.437 198 L N 1.067 121.884 121.223 -0.676 0.000 2.013 198 L HA -0.170 4.170 4.340 0.001 0.000 0.212 198 L C 2.219 178.963 176.870 -0.209 0.000 1.073 198 L CA 2.135 56.752 54.840 -0.372 0.000 0.753 198 L CB -0.821 41.128 42.059 -0.184 0.000 0.890 198 L HN 0.177 nan 8.230 nan 0.000 0.432 199 A N -0.796 121.958 122.820 -0.111 0.000 1.908 199 A HA -0.107 4.214 4.320 0.001 0.000 0.218 199 A C 2.334 179.959 177.584 0.068 0.000 1.181 199 A CA 1.690 53.749 52.037 0.037 0.000 0.627 199 A CB -1.544 17.449 19.000 -0.012 0.000 0.818 199 A HN 0.551 nan 8.150 nan 0.000 0.445 200 G N -1.788 107.025 108.800 0.021 0.000 2.408 200 G HA2 -0.177 3.783 3.960 0.001 0.000 0.217 200 G HA3 -0.177 3.783 3.960 0.001 0.000 0.217 200 G C 1.339 176.463 174.900 0.373 0.000 1.150 200 G CA 0.818 46.047 45.100 0.214 0.000 0.776 200 G HN 0.555 nan 8.290 nan 0.000 0.542 201 W N 0.786 122.160 121.300 0.124 0.000 2.358 201 W HA 0.032 4.692 4.660 0.001 0.000 0.303 201 W C 2.359 178.932 176.519 0.090 0.000 1.208 201 W CA 0.908 58.301 57.345 0.080 0.000 1.274 201 W CB -1.271 28.141 29.460 -0.080 0.000 1.138 201 W HN 0.460 nan 8.180 nan 0.000 0.515 202 H N -0.222 119.028 119.070 0.301 0.000 2.290 202 H HA -0.188 4.369 4.556 0.001 0.000 0.298 202 H C 2.280 177.655 175.328 0.078 0.000 1.087 202 H CA 2.143 58.283 56.048 0.153 0.000 1.291 202 H CB -0.180 29.639 29.762 0.095 0.000 1.369 202 H HN -0.047 nan 8.280 nan 0.000 0.492 203 K N 0.543 121.029 120.400 0.145 0.000 2.015 203 K HA -0.268 4.053 4.320 0.001 0.000 0.216 203 K C 1.754 178.235 176.600 -0.199 0.000 1.052 203 K CA 2.160 58.376 56.287 -0.117 0.000 0.937 203 K CB -0.297 32.007 32.500 -0.327 0.000 0.719 203 K HN 0.295 nan 8.250 nan 0.000 0.446 204 Y N 0.842 121.238 120.300 0.160 0.000 2.263 204 Y HA -0.076 4.475 4.550 0.001 0.000 0.292 204 Y C 2.130 178.104 175.900 0.123 0.000 1.130 204 Y CA 0.912 59.094 58.100 0.138 0.000 1.179 204 Y CB -0.194 38.358 38.460 0.154 0.000 0.998 204 Y HN 0.028 nan 8.280 nan 0.000 0.532 205 L N -0.906 120.467 121.223 0.251 0.000 2.046 205 L HA -0.232 4.109 4.340 0.001 0.000 0.208 205 L C 2.290 179.232 176.870 0.119 0.000 1.077 205 L CA 1.751 56.694 54.840 0.171 0.000 0.747 205 L CB -0.901 41.260 42.059 0.171 0.000 0.896 205 L HN 0.203 nan 8.230 nan 0.000 0.432 206 T N -0.882 113.734 114.554 0.102 0.000 2.777 206 T HA -0.145 4.206 4.350 0.001 0.000 0.266 206 T C 2.019 176.742 174.700 0.038 0.000 1.040 206 T CA 0.954 63.086 62.100 0.054 0.000 1.141 206 T CB -0.152 68.734 68.868 0.029 0.000 0.868 206 T HN 0.249 nan 8.240 nan 0.000 0.444 207 R N 1.312 121.831 120.500 0.032 0.000 2.117 207 R HA -0.021 4.319 4.340 0.001 0.000 0.243 207 R C 1.816 178.153 176.300 0.062 0.000 1.143 207 R CA 1.058 57.181 56.100 0.037 0.000 0.968 207 R CB -0.243 30.089 30.300 0.052 0.000 0.863 207 R HN 0.381 nan 8.270 nan 0.000 0.444 208 N N 1.131 119.881 118.700 0.083 0.000 2.383 208 N HA -0.039 4.702 4.740 0.001 0.000 0.192 208 N C -0.360 175.183 175.510 0.055 0.000 1.141 208 N CA 0.174 53.270 53.050 0.076 0.000 0.851 208 N CB 0.445 38.989 38.487 0.094 0.000 0.976 208 N HN 0.213 nan 8.380 nan 0.000 0.465 209 Q N 0.119 119.947 119.800 0.047 0.000 2.453 209 Q HA -0.173 4.168 4.340 0.001 0.000 0.294 209 Q C -0.827 175.195 176.000 0.036 0.000 1.295 209 Q CA 0.629 56.453 55.803 0.035 0.000 0.853 209 Q CB -1.387 27.366 28.738 0.026 0.000 1.193 209 Q HN 0.447 nan 8.270 nan 0.000 0.461 210 I N 0.487 121.086 120.570 0.049 0.000 2.530 210 I HA 0.270 4.440 4.170 0.001 0.000 0.297 210 I C 0.300 176.450 176.117 0.055 0.000 1.011 210 I CA -0.649 60.680 61.300 0.048 0.000 1.107 210 I CB 1.823 39.856 38.000 0.056 0.000 1.285 210 I HN 0.073 nan 8.210 nan 0.000 0.436 211 Q N 6.391 126.218 119.800 0.045 0.000 2.282 211 Q HA 0.424 4.765 4.340 0.001 0.000 0.260 211 Q C -2.345 173.686 176.000 0.052 0.000 0.964 211 Q CA -1.874 53.960 55.803 0.052 0.000 0.880 211 Q CB 1.908 30.665 28.738 0.031 0.000 1.286 211 Q HN 0.315 nan 8.270 nan 0.000 0.445 212 P HA -0.007 nan 4.420 nan 0.000 0.269 212 P C 0.252 177.569 177.300 0.029 0.000 1.209 212 P CA 0.249 63.377 63.100 0.046 0.000 0.776 212 P CB 0.574 32.318 31.700 0.073 0.000 0.876 213 I N -0.828 119.746 120.570 0.007 0.000 3.419 213 I HA 0.409 4.580 4.170 0.001 0.000 0.286 213 I C 0.481 176.597 176.117 -0.002 0.000 1.268 213 I CA 0.244 61.545 61.300 0.002 0.000 1.414 213 I CB 0.097 38.095 38.000 -0.004 0.000 1.074 213 I HN 0.260 nan 8.210 nan 0.000 0.457 214 A N 1.573 124.390 122.820 -0.006 0.000 2.589 214 A HA 0.710 5.030 4.320 0.001 0.000 0.296 214 A C -1.301 176.283 177.584 -0.001 0.000 1.062 214 A CA -0.551 51.482 52.037 -0.007 0.000 0.686 214 A CB 1.026 20.012 19.000 -0.023 0.000 1.282 214 A HN 0.446 nan 8.150 nan 0.000 0.404 215 E N 1.608 121.817 120.200 0.014 0.000 2.278 215 E HA 0.717 5.067 4.350 0.001 0.000 0.272 215 E C -1.070 175.539 176.600 0.014 0.000 0.890 215 E CA -0.885 55.531 56.400 0.025 0.000 0.770 215 E CB 1.890 31.640 29.700 0.083 0.000 1.212 215 E HN 0.619 nan 8.360 nan 0.000 0.415 216 R N 1.565 122.065 120.500 0.000 0.000 2.912 216 R HA 0.485 4.826 4.340 0.001 0.000 0.262 216 R C -0.943 175.342 176.300 -0.025 0.000 1.057 216 R CA -1.061 55.029 56.100 -0.017 0.000 0.981 216 R CB 2.214 32.495 30.300 -0.032 0.000 1.201 216 R HN 0.708 nan 8.270 nan 0.000 0.484 217 E N 0.192 120.361 120.200 -0.050 0.000 2.224 217 E HA 0.423 4.774 4.350 0.001 0.000 0.265 217 E C -0.981 175.554 176.600 -0.108 0.000 0.878 217 E CA -0.561 55.783 56.400 -0.092 0.000 0.759 217 E CB 1.869 31.510 29.700 -0.098 0.000 1.164 217 E HN 0.752 nan 8.360 nan 0.000 0.414 218 G N 1.991 110.701 108.800 -0.150 0.000 2.828 218 G HA2 0.274 4.235 3.960 0.001 0.000 0.244 218 G HA3 0.274 4.235 3.960 0.001 0.000 0.244 218 G C -0.225 174.537 174.900 -0.230 0.000 1.365 218 G CA -0.209 44.811 45.100 -0.133 0.000 1.041 218 G HN 0.677 nan 8.290 nan 0.000 0.560 219 D N -3.489 116.807 120.400 -0.172 0.000 2.599 219 D HA 0.082 4.723 4.640 0.001 0.000 0.249 219 D C 0.415 176.687 176.300 -0.046 0.000 1.313 219 D CA -0.802 53.080 54.000 -0.197 0.000 0.815 219 D CB -0.542 40.223 40.800 -0.059 0.000 1.077 219 D HN 0.708 nan 8.370 nan 0.000 0.492 220 W N 0.113 121.405 121.300 -0.012 0.000 1.128 220 W HA -0.291 4.369 4.660 0.000 0.000 0.234 220 W C 0.516 177.014 176.519 -0.034 0.000 0.970 220 W CA 0.438 57.771 57.345 -0.020 0.000 0.378 220 W CB -1.816 27.621 29.460 -0.038 0.000 1.973 220 W HN 0.210 nan 8.180 nan 0.000 1.173 221 S N 0.719 116.522 115.700 0.171 0.000 2.632 221 S HA 0.750 5.221 4.470 0.001 0.000 0.271 221 S C 1.067 175.710 174.600 0.071 0.000 1.260 221 S CA -0.192 58.058 58.200 0.084 0.000 1.010 221 S CB 1.877 65.112 63.200 0.058 0.000 0.965 221 S HN 0.566 nan 8.310 nan 0.000 0.534 222 A N 2.038 124.882 122.820 0.040 0.000 1.883 222 A HA -0.115 4.206 4.320 0.001 0.000 0.217 222 A C 2.101 179.727 177.584 0.070 0.000 1.186 222 A CA 2.047 54.107 52.037 0.037 0.000 0.624 222 A CB -1.010 17.989 19.000 -0.001 0.000 0.822 222 A HN 0.908 nan 8.150 nan 0.000 0.444 223 M N 1.173 120.812 119.600 0.066 0.000 2.117 223 M HA -0.138 4.343 4.480 0.001 0.000 0.262 223 M C 2.325 178.707 176.300 0.136 0.000 1.065 223 M CA 2.394 57.758 55.300 0.107 0.000 1.114 223 M CB -0.790 31.849 32.600 0.064 0.000 1.361 223 M HN 0.579 nan 8.290 nan 0.000 0.408 224 S N -0.822 114.927 115.700 0.081 0.000 2.370 224 S HA -0.072 4.398 4.470 0.001 0.000 0.226 224 S C 2.214 176.842 174.600 0.046 0.000 1.033 224 S CA 1.323 59.552 58.200 0.049 0.000 1.011 224 S CB -1.813 61.395 63.200 0.015 0.000 0.852 224 S HN 0.580 nan 8.310 nan 0.000 0.457 225 G N 0.586 109.426 108.800 0.067 0.000 2.440 225 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 225 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 225 G C 1.212 176.151 174.900 0.064 0.000 1.154 225 G CA 0.884 46.020 45.100 0.059 0.000 0.767 225 G HN 0.547 nan 8.290 nan 0.000 0.552 226 F N 1.238 121.176 119.950 -0.020 0.000 2.084 226 F HA -0.008 4.520 4.527 0.002 0.000 0.296 226 F C 2.983 178.773 175.800 -0.018 0.000 1.111 226 F CA 1.925 59.912 58.000 -0.022 0.000 1.224 226 F CB -0.329 38.657 39.000 -0.024 0.000 0.991 226 F HN 0.188 nan 8.300 nan 0.000 0.471 227 Q N -0.207 119.593 119.800 -0.000 0.000 2.030 227 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 227 Q C 2.248 178.150 176.000 -0.164 0.000 0.986 227 Q CA 1.895 57.639 55.803 -0.097 0.000 0.843 227 Q CB -0.356 28.400 28.738 0.031 0.000 0.904 227 Q HN 0.420 nan 8.270 nan 0.000 0.420 228 Q N -0.290 119.449 119.800 -0.101 0.000 2.084 228 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 228 Q C 2.150 178.076 176.000 -0.123 0.000 0.978 228 Q CA 1.759 57.507 55.803 -0.091 0.000 0.844 228 Q CB -0.510 28.193 28.738 -0.058 0.000 0.898 228 Q HN 0.421 nan 8.270 nan 0.000 0.426 229 T N 1.159 115.622 114.554 -0.152 0.000 2.812 229 T HA -0.046 4.305 4.350 0.001 0.000 0.264 229 T C 1.906 176.479 174.700 -0.211 0.000 1.042 229 T CA 0.885 62.893 62.100 -0.153 0.000 1.140 229 T CB -0.035 68.760 68.868 -0.123 0.000 0.870 229 T HN 0.107 nan 8.240 nan 0.000 0.445 230 M N 1.322 120.704 119.600 -0.364 0.000 2.108 230 M HA -0.113 4.367 4.480 0.001 0.000 0.261 230 M C 2.413 178.587 176.300 -0.210 0.000 1.066 230 M CA 1.496 56.578 55.300 -0.362 0.000 1.107 230 M CB -1.191 31.036 32.600 -0.622 0.000 1.356 230 M HN 0.322 nan 8.290 nan 0.000 0.406 231 Q N -0.198 119.494 119.800 -0.180 0.000 2.061 231 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 231 Q C 2.167 178.114 176.000 -0.088 0.000 0.984 231 Q CA 1.836 57.572 55.803 -0.110 0.000 0.846 231 Q CB -0.118 28.567 28.738 -0.089 0.000 0.902 231 Q HN 0.468 nan 8.270 nan 0.000 0.421 232 M N -0.003 119.541 119.600 -0.092 0.000 2.073 232 M HA -0.234 4.247 4.480 0.001 0.000 0.258 232 M C 1.814 178.075 176.300 -0.065 0.000 1.070 232 M CA 1.599 56.857 55.300 -0.071 0.000 1.103 232 M CB -0.031 32.527 32.600 -0.071 0.000 1.321 232 M HN 0.293 nan 8.290 nan 0.000 0.405 233 L N 0.020 121.196 121.223 -0.079 0.000 2.156 233 L HA -0.174 4.167 4.340 0.001 0.000 0.208 233 L C 1.914 178.751 176.870 -0.054 0.000 1.095 233 L CA 0.570 55.372 54.840 -0.064 0.000 0.770 233 L CB -0.776 41.239 42.059 -0.072 0.000 0.914 233 L HN 0.348 nan 8.230 nan 0.000 0.439 234 N N 0.295 118.957 118.700 -0.064 0.000 2.331 234 N HA -0.152 4.589 4.740 0.001 0.000 0.180 234 N C 1.436 176.924 175.510 -0.037 0.000 1.019 234 N CA 0.926 53.946 53.050 -0.049 0.000 0.881 234 N CB -0.084 38.370 38.487 -0.056 0.000 0.972 234 N HN 0.395 nan 8.380 nan 0.000 0.435 235 E N -0.196 119.980 120.200 -0.039 0.000 2.516 235 E HA 0.066 4.417 4.350 0.001 0.000 0.199 235 E C 0.848 177.432 176.600 -0.025 0.000 1.069 235 E CA 0.293 56.675 56.400 -0.030 0.000 0.876 235 E CB -0.122 29.560 29.700 -0.031 0.000 0.843 235 E HN 0.403 nan 8.360 nan 0.000 0.530 236 G N 1.437 110.221 108.800 -0.027 0.000 2.162 236 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 236 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 236 G C 0.252 175.140 174.900 -0.021 0.000 0.976 236 G CA 0.035 45.122 45.100 -0.021 0.000 0.655 236 G HN 0.258 nan 8.290 nan 0.000 0.533 237 I N 1.296 121.851 120.570 -0.025 0.000 2.322 237 I HA 0.393 4.564 4.170 0.001 0.000 0.292 237 I C 0.154 176.255 176.117 -0.027 0.000 1.060 237 I CA -0.474 60.812 61.300 -0.024 0.000 1.309 237 I CB 1.420 39.405 38.000 -0.025 0.000 1.415 237 I HN -0.103 nan 8.210 nan 0.000 0.492 238 V N 8.730 128.631 119.914 -0.021 0.000 2.305 238 V HA 0.320 4.441 4.120 0.001 0.000 0.275 238 V C -1.868 174.218 176.094 -0.014 0.000 1.020 238 V CA -1.351 60.938 62.300 -0.019 0.000 0.811 238 V CB 0.939 32.754 31.823 -0.014 0.000 1.031 238 V HN 0.592 nan 8.190 nan 0.000 0.439 239 P HA 0.270 nan 4.420 nan 0.000 0.277 239 P C 0.733 178.035 177.300 0.004 0.000 1.271 239 P CA -0.161 62.929 63.100 -0.015 0.000 0.795 239 P CB 0.987 32.662 31.700 -0.042 0.000 1.101 240 T N -3.747 110.830 114.554 0.039 0.000 3.086 240 T HA 0.547 4.898 4.350 0.001 0.000 0.250 240 T C 0.491 175.191 174.700 0.000 0.000 1.074 240 T CA 0.100 62.260 62.100 0.100 0.000 0.988 240 T CB -0.175 68.838 68.868 0.241 0.000 0.988 240 T HN 0.689 nan 8.240 nan 0.000 0.530 241 A N 0.946 123.694 122.820 -0.119 0.000 2.608 241 A HA 0.766 5.086 4.320 0.001 0.000 0.292 241 A C -1.487 175.981 177.584 -0.194 0.000 1.066 241 A CA -1.123 50.745 52.037 -0.280 0.000 0.676 241 A CB 1.261 19.889 19.000 -0.620 0.000 1.277 241 A HN 0.336 nan 8.150 nan 0.000 0.413 242 M N 1.407 120.891 119.600 -0.193 0.000 2.446 242 M HA 0.491 4.972 4.480 0.001 0.000 0.294 242 M C -1.445 174.711 176.300 -0.239 0.000 1.158 242 M CA -0.248 54.934 55.300 -0.195 0.000 0.899 242 M CB 2.142 34.663 32.600 -0.131 0.000 1.687 242 M HN 0.507 nan 8.290 nan 0.000 0.455 243 L N 3.189 124.167 121.223 -0.409 0.000 2.265 243 L HA 0.638 4.978 4.340 0.001 0.000 0.289 243 L C -0.863 175.695 176.870 -0.521 0.000 1.033 243 L CA -0.837 53.657 54.840 -0.577 0.000 0.814 243 L CB 1.512 42.813 42.059 -1.263 0.000 1.203 243 L HN 0.439 nan 8.230 nan 0.000 0.423 244 V N 2.414 122.299 119.914 -0.048 0.000 2.513 244 V HA 0.365 4.485 4.120 0.001 0.000 0.299 244 V C 0.880 177.288 176.094 0.524 0.000 1.035 244 V CA -0.378 62.033 62.300 0.185 0.000 0.889 244 V CB 1.632 33.540 31.823 0.142 0.000 0.988 244 V HN 0.889 nan 8.190 nan 0.000 0.440 245 A N 3.733 126.900 122.820 0.577 0.000 2.168 245 A HA 0.095 4.415 4.320 0.001 0.000 0.215 245 A C 0.825 178.684 177.584 0.458 0.000 1.152 245 A CA 1.204 53.505 52.037 0.440 0.000 0.716 245 A CB -0.504 18.609 19.000 0.189 0.000 0.794 245 A HN 0.982 nan 8.150 nan 0.000 0.465 246 N N -2.308 116.676 118.700 0.473 0.000 2.825 246 N HA 0.165 4.906 4.740 0.001 0.000 0.253 246 N C -0.913 174.797 175.510 0.333 0.000 1.426 246 N CA -0.373 52.923 53.050 0.410 0.000 0.851 246 N CB 0.188 38.885 38.487 0.349 0.000 1.470 246 N HN -0.180 nan 8.380 nan 0.000 0.517 247 D N 0.081 120.659 120.400 0.296 0.000 2.183 247 D HA -0.068 4.573 4.640 0.001 0.000 0.203 247 D C 1.322 177.839 176.300 0.361 0.000 0.969 247 D CA 1.357 55.559 54.000 0.336 0.000 0.842 247 D CB 0.166 41.143 40.800 0.295 0.000 0.957 247 D HN 0.578 nan 8.370 nan 0.000 0.484 248 Q N -0.188 119.765 119.800 0.255 0.000 2.050 248 Q HA -0.044 4.297 4.340 0.001 0.000 0.202 248 Q C 2.277 178.345 176.000 0.113 0.000 0.980 248 Q CA 0.949 56.846 55.803 0.158 0.000 0.840 248 Q CB -0.098 28.653 28.738 0.021 0.000 0.898 248 Q HN 0.323 nan 8.270 nan 0.000 0.424 249 M N -0.017 119.679 119.600 0.159 0.000 2.213 249 M HA -0.126 4.354 4.480 0.001 0.000 0.263 249 M C 2.325 178.686 176.300 0.102 0.000 1.062 249 M CA 1.253 56.630 55.300 0.128 0.000 1.105 249 M CB -0.302 32.388 32.600 0.150 0.000 1.385 249 M HN 0.226 nan 8.290 nan 0.000 0.417 250 A N 0.482 123.385 122.820 0.138 0.000 1.930 250 A HA -0.150 4.170 4.320 0.001 0.000 0.217 250 A C 2.085 179.685 177.584 0.026 0.000 1.175 250 A CA 1.223 53.329 52.037 0.115 0.000 0.627 250 A CB -0.728 18.385 19.000 0.188 0.000 0.815 250 A HN 0.434 nan 8.150 nan 0.000 0.443 251 L N 0.279 121.452 121.223 -0.083 0.000 1.989 251 L HA -0.083 4.258 4.340 0.001 0.000 0.211 251 L C 2.409 179.193 176.870 -0.144 0.000 1.071 251 L CA 2.544 57.161 54.840 -0.371 0.000 0.749 251 L CB -1.172 40.473 42.059 -0.690 0.000 0.890 251 L HN 0.297 nan 8.230 nan 0.000 0.431 252 G N -1.198 107.584 108.800 -0.030 0.000 2.440 252 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 252 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 252 G C 1.589 176.569 174.900 0.133 0.000 1.154 252 G CA 0.971 46.127 45.100 0.094 0.000 0.767 252 G HN 0.688 nan 8.290 nan 0.000 0.552 253 A N 0.445 123.301 122.820 0.060 0.000 1.898 253 A HA 0.071 4.392 4.320 0.001 0.000 0.216 253 A C 2.470 180.075 177.584 0.035 0.000 1.181 253 A CA 1.790 53.846 52.037 0.032 0.000 0.620 253 A CB -0.335 18.674 19.000 0.014 0.000 0.819 253 A HN 0.385 nan 8.150 nan 0.000 0.442 254 M N -1.325 118.290 119.600 0.026 0.000 2.117 254 M HA -0.138 4.342 4.480 0.001 0.000 0.262 254 M C 2.367 178.694 176.300 0.045 0.000 1.065 254 M CA 1.876 57.190 55.300 0.022 0.000 1.114 254 M CB -0.295 32.305 32.600 0.001 0.000 1.361 254 M HN 0.489 nan 8.290 nan 0.000 0.408 255 R N 0.577 121.116 120.500 0.064 0.000 2.083 255 R HA -0.183 4.158 4.340 0.001 0.000 0.237 255 R C 2.143 178.598 176.300 0.258 0.000 1.137 255 R CA 1.857 58.033 56.100 0.128 0.000 0.951 255 R CB -0.336 30.019 30.300 0.091 0.000 0.851 255 R HN 0.378 nan 8.270 nan 0.000 0.434 256 A N 1.071 124.073 122.820 0.304 0.000 1.883 256 A HA -0.171 4.150 4.320 0.001 0.000 0.217 256 A C 2.194 179.802 177.584 0.040 0.000 1.186 256 A CA 1.654 53.751 52.037 0.100 0.000 0.624 256 A CB -0.578 18.312 19.000 -0.183 0.000 0.822 256 A HN 0.385 nan 8.150 nan 0.000 0.444 257 I N -0.397 120.189 120.570 0.027 0.000 2.127 257 I HA -0.261 3.910 4.170 0.001 0.000 0.241 257 I C 2.676 178.811 176.117 0.030 0.000 1.075 257 I CA 1.901 63.209 61.300 0.013 0.000 1.334 257 I CB -0.710 37.295 38.000 0.010 0.000 1.040 257 I HN 0.296 nan 8.210 nan 0.000 0.405 258 T N 0.086 114.668 114.554 0.046 0.000 2.684 258 T HA -0.216 4.135 4.350 0.001 0.000 0.267 258 T C 1.631 176.362 174.700 0.052 0.000 1.036 258 T CA 1.472 63.598 62.100 0.044 0.000 1.148 258 T CB -0.351 68.543 68.868 0.043 0.000 0.863 258 T HN 0.425 nan 8.240 nan 0.000 0.436 259 E N 0.829 121.079 120.200 0.084 0.000 2.478 259 E HA 0.046 4.397 4.350 0.001 0.000 0.198 259 E C 1.906 178.546 176.600 0.066 0.000 1.046 259 E CA 0.260 56.714 56.400 0.090 0.000 0.870 259 E CB 0.027 29.824 29.700 0.162 0.000 0.818 259 E HN 0.307 nan 8.360 nan 0.000 0.527 260 S N -0.620 115.106 115.700 0.044 0.000 2.558 260 S HA 0.111 4.582 4.470 0.001 0.000 0.217 260 S C 1.307 175.916 174.600 0.015 0.000 0.975 260 S CA 0.553 58.763 58.200 0.018 0.000 0.912 260 S CB 0.765 63.962 63.200 -0.006 0.000 0.776 260 S HN 0.506 nan 8.310 nan 0.000 0.526 261 G N 0.911 109.723 108.800 0.021 0.000 2.148 261 G HA2 -0.171 3.789 3.960 0.001 0.000 0.203 261 G HA3 -0.171 3.789 3.960 0.001 0.000 0.203 261 G C -0.135 174.774 174.900 0.015 0.000 0.993 261 G CA -0.336 44.775 45.100 0.017 0.000 0.661 261 G HN 0.398 nan 8.290 nan 0.000 0.518 262 L N -0.428 120.804 121.223 0.016 0.000 2.313 262 L HA 0.726 5.066 4.340 0.001 0.000 0.268 262 L C 0.784 177.666 176.870 0.019 0.000 1.010 262 L CA -1.288 53.561 54.840 0.014 0.000 0.814 262 L CB 1.392 43.457 42.059 0.010 0.000 1.304 262 L HN 0.022 nan 8.230 nan 0.000 0.441 263 R N 0.565 121.077 120.500 0.020 0.000 2.207 263 R HA 0.389 4.730 4.340 0.001 0.000 0.334 263 R C -0.948 175.367 176.300 0.026 0.000 1.013 263 R CA -0.665 55.449 56.100 0.024 0.000 0.858 263 R CB 1.399 31.713 30.300 0.024 0.000 1.094 263 R HN 0.277 nan 8.270 nan 0.000 0.457 264 V N 3.571 123.502 119.914 0.028 0.000 2.599 264 V HA 0.145 4.266 4.120 0.001 0.000 0.300 264 V C 1.455 177.570 176.094 0.035 0.000 1.034 264 V CA 1.516 63.834 62.300 0.029 0.000 1.115 264 V CB 0.522 32.366 31.823 0.035 0.000 0.934 264 V HN 1.151 nan 8.190 nan 0.000 0.485 265 G N 4.453 113.273 108.800 0.035 0.000 4.686 265 G HA2 -0.213 3.748 3.960 0.001 0.000 0.235 265 G HA3 -0.213 3.748 3.960 0.001 0.000 0.235 265 G C 1.032 175.968 174.900 0.060 0.000 1.589 265 G CA 0.393 45.522 45.100 0.048 0.000 1.172 265 G HN 1.267 nan 8.290 nan 0.000 0.660 266 A N -0.133 122.716 122.820 0.049 0.000 1.898 266 A HA 0.248 4.569 4.320 0.001 0.000 0.214 266 A C 1.913 179.527 177.584 0.051 0.000 1.183 266 A CA 2.492 54.558 52.037 0.047 0.000 0.622 266 A CB -0.331 18.688 19.000 0.031 0.000 0.824 266 A HN 0.482 nan 8.150 nan 0.000 0.444 267 D N -0.713 119.712 120.400 0.042 0.000 2.214 267 D HA 0.178 4.819 4.640 0.001 0.000 0.217 267 D C 0.397 176.724 176.300 0.046 0.000 0.973 267 D CA 0.869 54.892 54.000 0.038 0.000 0.880 267 D CB 0.162 40.976 40.800 0.023 0.000 1.031 267 D HN 0.340 nan 8.370 nan 0.000 0.468 268 I N 1.204 121.790 120.570 0.027 0.000 2.476 268 I HA 0.138 4.308 4.170 0.001 0.000 0.281 268 I C -0.420 175.683 176.117 -0.022 0.000 1.040 268 I CA -0.368 60.931 61.300 -0.000 0.000 1.094 268 I CB 1.995 39.987 38.000 -0.015 0.000 1.219 268 I HN -0.269 nan 8.210 nan 0.000 0.450 269 S N 4.464 120.119 115.700 -0.075 0.000 2.585 269 S HA 0.493 4.963 4.470 0.001 0.000 0.273 269 S C -0.061 174.474 174.600 -0.108 0.000 1.339 269 S CA -0.454 57.681 58.200 -0.107 0.000 1.028 269 S CB 1.613 64.660 63.200 -0.256 0.000 0.906 269 S HN 0.353 nan 8.310 nan 0.000 0.528 270 V N 2.776 122.664 119.914 -0.044 0.000 2.686 270 V HA 0.470 4.591 4.120 0.001 0.000 0.306 270 V C -0.709 175.393 176.094 0.013 0.000 1.065 270 V CA -0.678 61.609 62.300 -0.023 0.000 0.894 270 V CB 2.049 33.881 31.823 0.016 0.000 1.004 270 V HN 0.648 nan 8.190 nan 0.000 0.424 271 V N 3.452 123.371 119.914 0.010 0.000 2.487 271 V HA 0.816 4.936 4.120 0.001 0.000 0.298 271 V C 0.687 176.848 176.094 0.112 0.000 1.028 271 V CA 0.030 62.361 62.300 0.051 0.000 0.860 271 V CB 1.592 33.444 31.823 0.050 0.000 0.991 271 V HN 0.982 nan 8.190 nan 0.000 0.427 272 G N 2.385 111.270 108.800 0.141 0.000 2.606 272 G HA2 0.589 4.550 3.960 0.001 0.000 0.262 272 G HA3 0.589 4.550 3.960 0.001 0.000 0.262 272 G C -1.834 173.245 174.900 0.300 0.000 1.394 272 G CA -0.408 44.829 45.100 0.229 0.000 1.044 272 G HN 0.514 nan 8.290 nan 0.000 0.553 273 Y N -0.887 119.511 120.300 0.163 0.000 2.399 273 Y HA 0.417 4.967 4.550 0.001 0.000 0.327 273 Y C -0.163 175.794 175.900 0.094 0.000 1.111 273 Y CA -0.367 57.811 58.100 0.130 0.000 1.047 273 Y CB 2.116 40.698 38.460 0.203 0.000 1.259 273 Y HN 0.649 nan 8.280 nan 0.000 0.434 274 D N 1.397 121.829 120.400 0.055 0.000 2.473 274 D HA -0.166 4.475 4.640 0.001 0.000 0.219 274 D C -0.316 175.954 176.300 -0.051 0.000 0.688 274 D CA 1.174 55.229 54.000 0.092 0.000 0.941 274 D CB -0.868 40.129 40.800 0.328 0.000 1.496 274 D HN 0.659 nan 8.370 nan 0.000 0.682 275 D N 1.528 121.902 120.400 -0.044 0.000 2.802 275 D HA -0.157 4.484 4.640 0.001 0.000 0.229 275 D C -0.256 176.082 176.300 0.063 0.000 1.203 275 D CA 1.527 55.499 54.000 -0.046 0.000 0.712 275 D CB -0.737 39.985 40.800 -0.130 0.000 0.973 275 D HN 0.448 nan 8.370 nan 0.000 0.407 276 T N -1.745 112.891 114.554 0.137 0.000 2.813 276 T HA 0.224 4.575 4.350 0.001 0.000 0.297 276 T C 1.365 176.079 174.700 0.023 0.000 1.036 276 T CA -0.210 61.984 62.100 0.158 0.000 1.044 276 T CB 1.313 70.284 68.868 0.172 0.000 0.993 276 T HN 0.135 nan 8.240 nan 0.000 0.535 277 E N 0.563 120.769 120.200 0.011 0.000 2.070 277 E HA -0.193 4.157 4.350 0.001 0.000 0.197 277 E C 1.559 178.093 176.600 -0.109 0.000 1.004 277 E CA 1.692 58.065 56.400 -0.045 0.000 0.805 277 E CB -0.427 29.246 29.700 -0.045 0.000 0.744 277 E HN 0.688 nan 8.360 nan 0.000 0.451 278 D N -0.966 119.354 120.400 -0.133 0.000 2.309 278 D HA -0.106 4.535 4.640 0.001 0.000 0.212 278 D C 1.826 177.810 176.300 -0.527 0.000 0.968 278 D CA 1.177 55.062 54.000 -0.191 0.000 0.882 278 D CB -0.327 40.470 40.800 -0.005 0.000 0.918 278 D HN 0.282 nan 8.370 nan 0.000 0.503 279 S N -0.184 115.134 115.700 -0.636 0.000 2.453 279 S HA -0.108 4.363 4.470 0.001 0.000 0.231 279 S C 1.897 176.180 174.600 -0.528 0.000 1.005 279 S CA 0.940 58.507 58.200 -1.055 0.000 0.949 279 S CB -0.296 62.519 63.200 -0.642 0.000 0.774 279 S HN 0.198 nan 8.310 nan 0.000 0.510 280 S N -0.390 115.139 115.700 -0.284 0.000 2.547 280 S HA 0.048 4.519 4.470 0.001 0.000 0.235 280 S C 1.347 175.889 174.600 -0.096 0.000 0.980 280 S CA 0.494 58.608 58.200 -0.143 0.000 0.941 280 S CB -0.945 62.196 63.200 -0.098 0.000 0.763 280 S HN 0.628 nan 8.310 nan 0.000 0.532 281 C N 0.645 119.871 119.300 -0.123 0.000 3.243 281 C HA 0.491 4.952 4.460 0.001 0.000 0.286 281 C C 0.143 175.214 174.990 0.134 0.000 1.373 281 C CA -1.131 57.885 59.018 -0.004 0.000 1.749 281 C CB -1.330 26.413 27.740 0.004 0.000 2.313 281 C HN 0.482 nan 8.230 nan 0.000 0.644 282 Y N 1.041 121.356 120.300 0.026 0.000 2.279 282 Y HA 0.366 4.917 4.550 0.001 0.000 0.350 282 Y C 0.582 176.497 175.900 0.025 0.000 1.288 282 Y CA -0.601 57.518 58.100 0.031 0.000 1.547 282 Y CB 0.088 38.572 38.460 0.041 0.000 1.381 282 Y HN 0.032 nan 8.280 nan 0.000 0.630 283 I N 3.375 124.064 120.570 0.197 0.000 2.466 283 I HA 0.267 4.437 4.170 0.001 0.000 0.279 283 I C -2.352 173.815 176.117 0.084 0.000 1.033 283 I CA -1.881 59.483 61.300 0.107 0.000 1.123 283 I CB 1.394 39.436 38.000 0.069 0.000 1.237 283 I HN 0.346 nan 8.210 nan 0.000 0.460 284 P HA 0.439 nan 4.420 nan 0.000 0.278 284 P C -2.678 174.689 177.300 0.112 0.000 1.266 284 P CA -2.008 61.141 63.100 0.082 0.000 0.807 284 P CB -0.153 31.584 31.700 0.060 0.000 1.094 285 P HA 0.069 nan 4.420 nan 0.000 0.267 285 P C -0.671 176.668 177.300 0.065 0.000 1.200 285 P CA -0.013 63.126 63.100 0.065 0.000 0.772 285 P CB 0.214 31.925 31.700 0.017 0.000 0.855 286 L N 3.335 124.589 121.223 0.052 0.000 2.264 286 L HA 0.312 4.652 4.340 0.001 0.000 0.289 286 L C -0.261 176.623 176.870 0.022 0.000 1.044 286 L CA 0.231 55.124 54.840 0.088 0.000 0.807 286 L CB 0.241 42.410 42.059 0.182 0.000 1.192 286 L HN 0.256 nan 8.230 nan 0.000 0.425 287 T N 3.864 118.433 114.554 0.025 0.000 2.867 287 T HA 0.364 4.715 4.350 0.001 0.000 0.297 287 T C 0.119 174.807 174.700 -0.020 0.000 0.989 287 T CA 0.309 62.396 62.100 -0.021 0.000 1.159 287 T CB 0.192 69.056 68.868 -0.007 0.000 0.928 287 T HN 0.809 nan 8.240 nan 0.000 0.538 288 T N 2.337 116.846 114.554 -0.075 0.000 2.840 288 T HA 0.432 4.782 4.350 0.001 0.000 0.317 288 T C -1.363 173.228 174.700 -0.181 0.000 1.401 288 T CA -0.849 61.206 62.100 -0.076 0.000 1.028 288 T CB 0.761 69.608 68.868 -0.034 0.000 1.317 288 T HN 0.317 nan 8.240 nan 0.000 0.495 289 I N 3.768 124.167 120.570 -0.284 0.000 2.308 289 I HA 0.293 4.464 4.170 0.001 0.000 0.293 289 I C 0.689 176.513 176.117 -0.489 0.000 1.078 289 I CA -0.278 60.727 61.300 -0.493 0.000 1.292 289 I CB 0.618 38.012 38.000 -1.010 0.000 1.423 289 I HN 0.598 nan 8.210 nan 0.000 0.493 290 K N 7.472 127.645 120.400 -0.377 0.000 2.339 290 K HA 0.191 4.511 4.320 0.001 0.000 0.286 290 K C -0.460 175.807 176.600 -0.555 0.000 1.050 290 K CA -0.288 55.769 56.287 -0.384 0.000 0.956 290 K CB 0.666 33.000 32.500 -0.278 0.000 0.990 290 K HN 0.542 nan 8.250 nan 0.000 0.475 291 Q N 3.299 122.610 119.800 -0.815 0.000 2.348 291 Q HA 0.082 4.423 4.340 0.001 0.000 0.265 291 Q C -1.177 174.006 176.000 -1.363 0.000 0.998 291 Q CA -0.786 54.176 55.803 -1.402 0.000 0.831 291 Q CB 1.633 29.196 28.738 -1.958 0.000 1.251 291 Q HN 0.523 nan 8.270 nan 0.000 0.456 292 D N 2.807 122.802 120.400 -0.675 0.000 2.383 292 D HA 0.038 4.679 4.640 0.001 0.000 0.245 292 D C 0.017 176.261 176.300 -0.094 0.000 1.263 292 D CA -0.175 53.639 54.000 -0.310 0.000 0.936 292 D CB 0.225 40.977 40.800 -0.080 0.000 1.053 292 D HN 0.377 nan 8.370 nan 0.000 0.507 293 F N 2.518 122.553 119.950 0.141 0.000 2.293 293 F HA -0.072 4.456 4.527 0.002 0.000 0.300 293 F C 2.262 178.128 175.800 0.111 0.000 1.086 293 F CA 0.307 58.413 58.000 0.175 0.000 1.375 293 F CB -0.224 38.830 39.000 0.091 0.000 1.045 293 F HN 0.249 nan 8.300 nan 0.000 0.516 294 R N 0.320 120.936 120.500 0.192 0.000 2.080 294 R HA -0.149 4.192 4.340 0.001 0.000 0.236 294 R C 2.286 178.639 176.300 0.090 0.000 1.137 294 R CA 0.994 57.162 56.100 0.113 0.000 0.943 294 R CB -1.515 28.823 30.300 0.064 0.000 0.846 294 R HN 0.285 nan 8.270 nan 0.000 0.431 295 L N 0.934 122.205 121.223 0.080 0.000 1.989 295 L HA -0.155 4.186 4.340 0.001 0.000 0.211 295 L C 2.214 179.112 176.870 0.046 0.000 1.071 295 L CA 1.527 56.401 54.840 0.058 0.000 0.749 295 L CB -0.929 41.169 42.059 0.064 0.000 0.890 295 L HN 0.147 nan 8.230 nan 0.000 0.431 296 L N -0.167 121.107 121.223 0.085 0.000 2.043 296 L HA -0.126 4.215 4.340 0.001 0.000 0.212 296 L C 2.327 179.222 176.870 0.041 0.000 1.075 296 L CA 2.232 57.084 54.840 0.019 0.000 0.752 296 L CB -1.413 40.721 42.059 0.125 0.000 0.891 296 L HN 0.372 nan 8.230 nan 0.000 0.432 297 G N -1.556 107.297 108.800 0.089 0.000 2.421 297 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 297 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 297 G C 1.447 176.364 174.900 0.029 0.000 1.171 297 G CA 0.727 45.863 45.100 0.060 0.000 0.775 297 G HN 0.494 nan 8.290 nan 0.000 0.543 298 Q N 0.948 120.765 119.800 0.028 0.000 2.016 298 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 298 Q C 2.713 178.714 176.000 0.001 0.000 0.978 298 Q CA 2.573 58.384 55.803 0.013 0.000 0.833 298 Q CB -0.922 27.825 28.738 0.014 0.000 0.895 298 Q HN 0.536 nan 8.270 nan 0.000 0.427 299 T N -0.816 113.734 114.554 -0.006 0.000 2.746 299 T HA -0.134 4.216 4.350 0.001 0.000 0.267 299 T C 2.185 176.872 174.700 -0.022 0.000 1.039 299 T CA 2.045 64.133 62.100 -0.020 0.000 1.142 299 T CB -0.658 68.185 68.868 -0.040 0.000 0.866 299 T HN 0.396 nan 8.240 nan 0.000 0.444 300 S N 1.036 116.723 115.700 -0.022 0.000 2.406 300 S HA -0.009 4.461 4.470 0.001 0.000 0.228 300 S C 2.080 176.670 174.600 -0.017 0.000 1.020 300 S CA 0.752 58.938 58.200 -0.023 0.000 0.965 300 S CB -0.928 62.257 63.200 -0.025 0.000 0.798 300 S HN 0.360 nan 8.310 nan 0.000 0.488 301 V N 2.831 122.739 119.914 -0.010 0.000 2.270 301 V HA -0.147 3.973 4.120 0.001 0.000 0.245 301 V C 2.478 178.567 176.094 -0.009 0.000 1.043 301 V CA 2.230 64.525 62.300 -0.009 0.000 1.014 301 V CB -0.958 30.862 31.823 -0.004 0.000 0.645 301 V HN 0.400 nan 8.190 nan 0.000 0.447 302 D N 0.012 120.407 120.400 -0.007 0.000 2.126 302 D HA -0.245 4.395 4.640 0.001 0.000 0.190 302 D C 2.258 178.554 176.300 -0.007 0.000 1.001 302 D CA 1.960 55.956 54.000 -0.006 0.000 0.841 302 D CB -0.358 40.438 40.800 -0.006 0.000 0.949 302 D HN 0.374 nan 8.370 nan 0.000 0.446 303 R N -0.003 120.492 120.500 -0.009 0.000 2.115 303 R HA -0.087 4.254 4.340 0.001 0.000 0.230 303 R C 2.172 178.468 176.300 -0.006 0.000 1.111 303 R CA 0.695 56.791 56.100 -0.007 0.000 0.976 303 R CB -0.364 29.930 30.300 -0.009 0.000 0.870 303 R HN 0.142 nan 8.270 nan 0.000 0.445 304 L N 0.604 121.822 121.223 -0.010 0.000 2.027 304 L HA -0.049 4.292 4.340 0.001 0.000 0.206 304 L C 1.906 178.771 176.870 -0.009 0.000 1.074 304 L CA 1.632 56.465 54.840 -0.012 0.000 0.745 304 L CB -0.249 41.798 42.059 -0.021 0.000 0.898 304 L HN 0.252 nan 8.230 nan 0.000 0.433 305 L N -1.287 119.931 121.223 -0.008 0.000 2.141 305 L HA -0.185 4.156 4.340 0.001 0.000 0.209 305 L C 2.546 179.414 176.870 -0.003 0.000 1.094 305 L CA 0.974 55.810 54.840 -0.006 0.000 0.763 305 L CB -0.675 41.381 42.059 -0.006 0.000 0.908 305 L HN 0.354 nan 8.230 nan 0.000 0.437 306 Q N 0.301 120.100 119.800 -0.003 0.000 2.061 306 Q HA -0.209 4.132 4.340 0.001 0.000 0.204 306 Q C 2.378 178.379 176.000 0.001 0.000 0.984 306 Q CA 1.497 57.299 55.803 -0.001 0.000 0.846 306 Q CB -0.254 28.483 28.738 -0.001 0.000 0.902 306 Q HN 0.467 nan 8.270 nan 0.000 0.421 307 L N -0.004 121.220 121.223 0.002 0.000 2.046 307 L HA -0.225 4.115 4.340 0.001 0.000 0.208 307 L C 2.618 179.491 176.870 0.004 0.000 1.077 307 L CA 0.954 55.797 54.840 0.005 0.000 0.747 307 L CB -0.511 41.553 42.059 0.008 0.000 0.896 307 L HN 0.251 nan 8.230 nan 0.000 0.432 308 S N -0.863 114.837 115.700 0.001 0.000 2.372 308 S HA -0.258 4.213 4.470 0.001 0.000 0.227 308 S C 1.739 176.340 174.600 0.002 0.000 1.044 308 S CA 1.541 59.741 58.200 0.000 0.000 1.050 308 S CB -0.058 63.140 63.200 -0.003 0.000 0.901 308 S HN 0.416 nan 8.310 nan 0.000 0.447 309 Q N -0.515 119.286 119.800 0.001 0.000 1.376 309 Q HA 0.129 4.470 4.340 0.001 0.000 0.623 309 Q C 1.288 177.290 176.000 0.003 0.000 0.932 309 Q CA 1.157 56.961 55.803 0.002 0.000 0.900 309 Q CB -0.383 28.356 28.738 0.001 0.000 0.934 309 Q HN 0.598 nan 8.270 nan 0.000 0.343 310 G N -0.086 108.716 108.800 0.004 0.000 5.413 310 G HA2 0.158 4.119 3.960 0.001 0.000 0.206 310 G HA3 0.158 4.119 3.960 0.001 0.000 0.206 310 G C -0.870 174.033 174.900 0.005 0.000 0.794 310 G CA -0.343 44.760 45.100 0.005 0.000 0.751 310 G HN 0.336 nan 8.290 nan 0.000 0.334 311 Q N -0.722 119.081 119.800 0.005 0.000 3.449 311 Q HA 0.715 5.056 4.340 0.001 0.000 0.272 311 Q C -0.433 175.569 176.000 0.004 0.000 0.787 311 Q CA -0.404 55.401 55.803 0.004 0.000 0.904 311 Q CB 1.117 29.856 28.738 0.003 0.000 1.536 311 Q HN 0.586 nan 8.270 nan 0.000 0.387 312 A N 0.333 123.157 122.820 0.005 0.000 2.479 312 A HA 0.775 5.095 4.320 0.001 0.000 0.296 312 A C -0.503 177.085 177.584 0.007 0.000 1.121 312 A CA -0.734 51.306 52.037 0.005 0.000 0.743 312 A CB 1.845 20.848 19.000 0.005 0.000 1.323 312 A HN 0.670 nan 8.150 nan 0.000 0.415 313 V N 1.114 121.031 119.914 0.005 0.000 2.617 313 V HA 0.236 4.356 4.120 0.001 0.000 0.304 313 V C 1.004 177.105 176.094 0.011 0.000 1.040 313 V CA 1.351 63.655 62.300 0.006 0.000 1.149 313 V CB 0.477 32.302 31.823 0.003 0.000 0.914 313 V HN 1.132 nan 8.190 nan 0.000 0.487 314 K N 5.262 125.670 120.400 0.013 0.000 2.352 314 K HA 0.450 4.771 4.320 0.001 0.000 0.194 314 K C 0.845 177.458 176.600 0.023 0.000 1.038 314 K CA 0.914 57.212 56.287 0.019 0.000 1.023 314 K CB 0.074 32.584 32.500 0.017 0.000 0.840 314 K HN 0.757 nan 8.250 nan 0.000 0.519 315 G N 0.519 109.329 108.800 0.017 0.000 3.227 315 G HA2 0.114 4.074 3.960 0.001 0.000 0.171 315 G HA3 0.114 4.074 3.960 0.001 0.000 0.171 315 G C -0.989 173.923 174.900 0.021 0.000 1.463 315 G CA -0.648 44.463 45.100 0.017 0.000 1.016 315 G HN 0.359 nan 8.290 nan 0.000 0.594 316 N N -0.122 118.586 118.700 0.014 0.000 2.529 316 N HA 0.339 5.080 4.740 0.001 0.000 0.278 316 N C -0.513 174.998 175.510 0.002 0.000 1.146 316 N CA -0.025 53.033 53.050 0.014 0.000 0.980 316 N CB 0.856 39.352 38.487 0.016 0.000 1.124 316 N HN 0.384 nan 8.380 nan 0.000 0.458 317 Q N 1.887 121.682 119.800 -0.009 0.000 2.342 317 Q HA 0.452 4.793 4.340 0.001 0.000 0.267 317 Q C -0.930 175.044 176.000 -0.043 0.000 1.038 317 Q CA -0.754 55.034 55.803 -0.026 0.000 0.832 317 Q CB 2.275 30.993 28.738 -0.034 0.000 1.323 317 Q HN 0.493 nan 8.270 nan 0.000 0.448 318 L N 3.051 124.250 121.223 -0.040 0.000 2.296 318 L HA 0.469 4.810 4.340 0.001 0.000 0.286 318 L C -0.728 176.109 176.870 -0.054 0.000 1.023 318 L CA -0.543 54.269 54.840 -0.047 0.000 0.812 318 L CB 0.926 42.965 42.059 -0.034 0.000 1.223 318 L HN 0.399 nan 8.230 nan 0.000 0.421 319 L N 5.459 126.630 121.223 -0.086 0.000 2.343 319 L HA 0.507 4.848 4.340 0.001 0.000 0.275 319 L C -1.935 174.992 176.870 0.095 0.000 1.056 319 L CA -1.828 52.985 54.840 -0.044 0.000 0.804 319 L CB 1.576 43.509 42.059 -0.210 0.000 1.203 319 L HN 0.366 nan 8.230 nan 0.000 0.440 320 P HA 0.184 nan 4.420 nan 0.000 0.274 320 P C -0.926 176.437 177.300 0.105 0.000 1.246 320 P CA -0.169 62.971 63.100 0.067 0.000 0.795 320 P CB 1.475 33.187 31.700 0.020 0.000 1.006 321 V N -2.594 117.323 119.914 0.006 0.000 3.158 321 V HA 0.920 5.040 4.120 0.001 0.000 0.311 321 V C -0.572 175.443 176.094 -0.132 0.000 1.181 321 V CA -0.938 61.295 62.300 -0.112 0.000 1.054 321 V CB 1.493 33.204 31.823 -0.187 0.000 1.085 321 V HN 0.841 nan 8.190 nan 0.000 0.446 322 S N 0.807 116.391 115.700 -0.192 0.000 2.579 322 S HA 0.752 5.223 4.470 0.001 0.000 0.272 322 S C -1.271 173.210 174.600 -0.198 0.000 1.141 322 S CA -0.700 57.403 58.200 -0.161 0.000 0.843 322 S CB 1.623 64.745 63.200 -0.131 0.000 1.122 322 S HN 1.638 nan 8.310 nan 0.000 0.468 323 L N 2.243 123.362 121.223 -0.174 0.000 2.260 323 L HA 0.642 4.983 4.340 0.001 0.000 0.289 323 L C -1.072 175.685 176.870 -0.188 0.000 1.057 323 L CA -0.277 54.441 54.840 -0.203 0.000 0.811 323 L CB 0.935 42.863 42.059 -0.218 0.000 1.184 323 L HN 0.632 nan 8.230 nan 0.000 0.429 324 V N 5.780 125.582 119.914 -0.186 0.000 2.333 324 V HA 0.328 4.449 4.120 0.001 0.000 0.274 324 V C 0.184 176.189 176.094 -0.149 0.000 1.028 324 V CA -0.719 61.492 62.300 -0.147 0.000 0.851 324 V CB 0.715 32.460 31.823 -0.130 0.000 1.000 324 V HN 0.660 nan 8.190 nan 0.000 0.456 325 K N 5.433 125.750 120.400 -0.138 0.000 2.276 325 K HA 0.512 4.832 4.320 0.001 0.000 0.285 325 K C 0.329 176.898 176.600 -0.051 0.000 1.062 325 K CA -0.290 55.928 56.287 -0.115 0.000 0.918 325 K CB 1.403 33.849 32.500 -0.092 0.000 1.055 325 K HN 0.602 nan 8.250 nan 0.000 0.477 326 R N 1.537 122.021 120.500 -0.027 0.000 2.520 326 R HA 0.317 4.657 4.340 0.001 0.000 0.108 326 R C 0.464 176.778 176.300 0.024 0.000 1.329 326 R CA -0.702 55.395 56.100 -0.005 0.000 1.130 326 R CB 0.116 30.410 30.300 -0.010 0.000 0.965 326 R HN 0.225 nan 8.270 nan 0.000 0.405 327 K N 1.283 121.704 120.400 0.035 0.000 2.438 327 K HA 0.141 4.461 4.320 0.001 0.000 0.206 327 K C 0.849 177.483 176.600 0.056 0.000 1.081 327 K CA 0.397 56.711 56.287 0.045 0.000 1.053 327 K CB 1.462 33.986 32.500 0.040 0.000 0.908 327 K HN 0.541 nan 8.250 nan 0.000 0.556 328 T N -1.220 113.371 114.554 0.062 0.000 3.105 328 T HA 0.058 4.408 4.350 0.001 0.000 0.253 328 T C 0.719 175.454 174.700 0.059 0.000 1.047 328 T CA -0.272 61.865 62.100 0.061 0.000 0.944 328 T CB -0.105 68.804 68.868 0.068 0.000 1.016 328 T HN 0.074 nan 8.240 nan 0.000 0.544 329 T N -0.017 114.591 114.554 0.090 0.000 2.893 329 T HA 0.828 5.179 4.350 0.001 0.000 0.291 329 T C -0.794 173.972 174.700 0.111 0.000 1.028 329 T CA -0.822 61.343 62.100 0.109 0.000 0.995 329 T CB 2.217 71.229 68.868 0.239 0.000 1.051 329 T HN 0.235 nan 8.240 nan 0.000 0.470 330 L N 0.000 121.297 121.223 0.124 0.000 2.949 330 L HA 0.000 4.341 4.340 0.001 0.000 0.249 330 L CA 0.000 54.898 54.840 0.097 0.000 0.813 330 L CB 0.000 42.102 42.059 0.072 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502