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 3ftq_1_C DATA FIRST_RESID 34 DATA SEQUENCE KGFEFTLMVV GESGLGKSTL INSLFLTXXX XXXXXXXXXX XIERTVQIEA DATA SEQUENCE STVEIEERGV KLRLTVVDTP GYGDAINCRD CFKTIISYID EQFERYLHDE DATA SEQUENCE SXXXRRHIID NRVHCCFYFI SPFGHGLKPL DVAFMKAIHN KVNIVPVIAK DATA SEQUENCE ADTLTLKERE RLKKRILDEI EEHSIKIYHL PDXXXXXDED FKEQTRLLKA DATA SEQUENCE SIPFSVVGSN QLIEAKGKKV RGRLYPWGVV EVENPEHNDF LKLRTMLITH DATA SEQUENCE MQDLQEVTQD LHYENFRSER LK 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.640 176.600 0.067 0.000 0.988 34 K CA 0.000 56.299 56.287 0.020 0.000 0.838 34 K CB 0.000 32.507 32.500 0.011 0.000 1.064 35 G N 0.907 109.759 108.800 0.087 0.000 2.606 35 G HA2 0.515 4.476 3.960 0.000 0.000 0.252 35 G HA3 0.515 4.476 3.960 0.000 0.000 0.252 35 G C -0.963 174.077 174.900 0.234 0.000 1.206 35 G CA -0.029 45.151 45.100 0.133 0.000 0.861 35 G HN 0.389 nan 8.290 nan 0.000 0.561 36 F N -0.021 119.958 119.950 0.049 0.000 2.651 36 F HA 0.472 5.000 4.527 0.000 0.000 0.329 36 F C -1.207 174.646 175.800 0.088 0.000 1.186 36 F CA -0.844 57.193 58.000 0.061 0.000 1.046 36 F CB 1.926 40.947 39.000 0.034 0.000 1.296 36 F HN 0.459 nan 8.300 nan 0.000 0.497 37 E N 5.675 125.677 120.200 -0.330 0.000 2.222 37 E HA 0.557 4.907 4.350 0.000 0.000 0.267 37 E C -1.852 174.692 176.600 -0.092 0.000 0.884 37 E CA -0.625 55.711 56.400 -0.107 0.000 0.764 37 E CB 2.643 32.341 29.700 -0.004 0.000 1.169 37 E HN 0.458 nan 8.360 nan 0.000 0.413 38 F N 1.510 121.435 119.950 -0.042 0.000 2.671 38 F HA 0.391 4.918 4.527 0.000 0.000 0.332 38 F C -1.089 174.792 175.800 0.134 0.000 1.189 38 F CA -0.288 57.786 58.000 0.124 0.000 0.988 38 F CB 1.566 40.642 39.000 0.126 0.000 1.258 38 F HN 0.287 nan 8.300 nan 0.000 0.471 39 T N 7.042 121.343 114.554 -0.421 0.000 2.794 39 T HA 0.635 4.985 4.350 0.000 0.000 0.280 39 T C -0.861 173.486 174.700 -0.588 0.000 0.987 39 T CA -0.446 61.418 62.100 -0.394 0.000 0.993 39 T CB 1.205 69.854 68.868 -0.365 0.000 0.939 39 T HN 0.569 nan 8.240 nan 0.000 0.449 40 L N 1.709 122.756 121.223 -0.293 0.000 2.362 40 L HA 0.878 5.218 4.340 0.000 0.000 0.271 40 L C -0.693 176.033 176.870 -0.240 0.000 1.002 40 L CA -0.871 53.778 54.840 -0.318 0.000 0.818 40 L CB 1.804 43.728 42.059 -0.225 0.000 1.298 40 L HN 0.669 nan 8.230 nan 0.000 0.420 41 M N 2.956 122.395 119.600 -0.269 0.000 2.644 41 M HA 0.789 5.269 4.480 0.000 0.000 0.316 41 M C -1.605 174.622 176.300 -0.121 0.000 1.200 41 M CA -0.821 54.368 55.300 -0.184 0.000 0.944 41 M CB 2.218 34.720 32.600 -0.163 0.000 1.691 41 M HN 0.565 nan 8.290 nan 0.000 0.471 42 V N 3.353 123.227 119.914 -0.066 0.000 2.577 42 V HA 0.699 4.820 4.120 0.000 0.000 0.303 42 V C -1.182 174.860 176.094 -0.086 0.000 1.042 42 V CA -0.569 61.740 62.300 0.015 0.000 0.872 42 V CB 2.062 33.887 31.823 0.004 0.000 0.998 42 V HN 0.688 nan 8.190 nan 0.000 0.423 43 V N 3.529 123.394 119.914 -0.082 0.000 3.012 43 V HA 1.048 5.168 4.120 0.000 0.000 0.307 43 V C 0.255 176.036 176.094 -0.521 0.000 1.166 43 V CA 0.544 62.704 62.300 -0.233 0.000 0.974 43 V CB 2.103 33.834 31.823 -0.153 0.000 1.040 43 V HN 1.234 nan 8.190 nan 0.000 0.428 44 G N 2.954 111.406 108.800 -0.581 0.000 2.352 44 G HA2 0.222 4.182 3.960 0.000 0.000 0.283 44 G HA3 0.222 4.182 3.960 0.000 0.000 0.283 44 G C -0.956 173.720 174.900 -0.372 0.000 1.308 44 G CA -0.227 44.452 45.100 -0.701 0.000 0.892 44 G HN 0.899 nan 8.290 nan 0.000 0.504 45 E N 0.191 120.085 120.200 -0.509 0.000 2.398 45 E HA 0.450 4.801 4.350 0.000 0.000 0.263 45 E C 0.787 177.109 176.600 -0.463 0.000 1.046 45 E CA 0.296 56.182 56.400 -0.857 0.000 0.908 45 E CB 0.742 29.998 29.700 -0.741 0.000 0.963 45 E HN 0.637 nan 8.360 nan 0.000 0.431 46 S N 2.432 117.894 115.700 -0.398 0.000 2.573 46 S HA 0.320 4.790 4.470 0.000 0.000 0.277 46 S C 0.895 175.368 174.600 -0.212 0.000 1.346 46 S CA 0.636 58.694 58.200 -0.236 0.000 1.034 46 S CB 0.258 63.364 63.200 -0.156 0.000 0.879 46 S HN 1.012 nan 8.310 nan 0.000 0.528 47 G N 2.772 111.467 108.800 -0.174 0.000 2.153 47 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 47 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 47 G C 0.367 175.168 174.900 -0.166 0.000 0.994 47 G CA 0.491 45.500 45.100 -0.150 0.000 0.698 47 G HN 0.730 nan 8.290 nan 0.000 0.521 48 L N -0.220 120.891 121.223 -0.187 0.000 2.628 48 L HA 0.424 4.764 4.340 0.000 0.000 0.229 48 L C 1.989 178.803 176.870 -0.093 0.000 1.137 48 L CA 0.592 55.351 54.840 -0.136 0.000 0.909 48 L CB 0.022 42.026 42.059 -0.091 0.000 1.137 48 L HN 0.941 nan 8.230 nan 0.000 0.470 49 G N 0.252 108.961 108.800 -0.153 0.000 2.132 49 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 49 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 49 G C 0.969 175.715 174.900 -0.258 0.000 0.989 49 G CA 0.375 45.401 45.100 -0.123 0.000 0.676 49 G HN 0.317 nan 8.290 nan 0.000 0.522 50 K N 0.358 120.462 120.400 -0.494 0.000 1.991 50 K HA -0.093 4.227 4.320 0.000 0.000 0.212 50 K C 2.700 179.066 176.600 -0.390 0.000 1.049 50 K CA 1.869 57.684 56.287 -0.787 0.000 0.932 50 K CB -0.325 31.735 32.500 -0.733 0.000 0.717 50 K HN 0.382 nan 8.250 nan 0.000 0.441 51 S N 0.573 116.124 115.700 -0.248 0.000 2.356 51 S HA -0.131 4.339 4.470 0.000 0.000 0.223 51 S C 2.081 176.626 174.600 -0.092 0.000 1.032 51 S CA 1.819 59.934 58.200 -0.143 0.000 1.005 51 S CB -0.517 62.614 63.200 -0.115 0.000 0.867 51 S HN 0.356 nan 8.310 nan 0.000 0.449 52 T N 2.869 117.368 114.554 -0.090 0.000 2.635 52 T HA -0.142 4.208 4.350 0.000 0.000 0.267 52 T C 1.786 176.477 174.700 -0.016 0.000 1.040 52 T CA 1.491 63.559 62.100 -0.053 0.000 1.156 52 T CB -0.606 68.231 68.868 -0.052 0.000 0.863 52 T HN 0.212 nan 8.240 nan 0.000 0.430 53 L N -0.031 121.201 121.223 0.016 0.000 2.131 53 L HA -0.025 4.315 4.340 0.000 0.000 0.210 53 L C 2.124 179.069 176.870 0.125 0.000 1.092 53 L CA 1.242 56.157 54.840 0.126 0.000 0.759 53 L CB -0.364 41.860 42.059 0.275 0.000 0.903 53 L HN 0.125 nan 8.230 nan 0.000 0.435 54 I N -0.134 120.464 120.570 0.047 0.000 2.286 54 I HA -0.229 3.941 4.170 0.000 0.000 0.245 54 I C 2.041 178.186 176.117 0.047 0.000 1.104 54 I CA 1.199 62.523 61.300 0.040 0.000 1.397 54 I CB -0.736 37.259 38.000 -0.009 0.000 1.072 54 I HN 0.310 nan 8.210 nan 0.000 0.417 55 N N -0.561 118.156 118.700 0.028 0.000 2.205 55 N HA -0.156 4.584 4.740 0.000 0.000 0.186 55 N C 1.887 177.428 175.510 0.053 0.000 1.015 55 N CA 1.364 54.434 53.050 0.034 0.000 0.862 55 N CB -0.321 38.169 38.487 0.004 0.000 0.986 55 N HN 0.197 nan 8.380 nan 0.000 0.429 56 S N -0.758 114.976 115.700 0.056 0.000 2.593 56 S HA 0.162 4.632 4.470 0.000 0.000 0.217 56 S C 1.319 176.047 174.600 0.213 0.000 0.966 56 S CA -0.098 58.128 58.200 0.044 0.000 0.914 56 S CB -0.047 63.116 63.200 -0.062 0.000 0.776 56 S HN 0.147 nan 8.310 nan 0.000 0.523 57 L N -0.293 121.058 121.223 0.214 0.000 2.262 57 L HA 0.488 4.828 4.340 0.000 0.000 0.197 57 L C 1.190 178.133 176.870 0.121 0.000 1.073 57 L CA 1.711 56.660 54.840 0.181 0.000 0.800 57 L CB -0.518 41.496 42.059 -0.076 0.000 0.987 57 L HN 0.305 nan 8.230 nan 0.000 0.470 58 F N -1.292 118.747 119.950 0.148 0.000 2.602 58 F HA 0.268 4.795 4.527 0.000 0.000 0.284 58 F C 1.556 177.410 175.800 0.090 0.000 1.111 58 F CA 0.078 58.144 58.000 0.110 0.000 1.405 58 F CB -0.293 38.767 39.000 0.100 0.000 1.121 58 F HN -0.114 nan 8.300 nan 0.000 0.603 59 L N 0.510 121.893 121.223 0.267 0.000 2.688 59 L HA 0.149 4.489 4.340 0.000 0.000 0.234 59 L C 1.129 178.066 176.870 0.113 0.000 1.192 59 L CA -0.026 54.913 54.840 0.165 0.000 0.984 59 L CB -1.658 40.478 42.059 0.129 0.000 1.232 59 L HN 0.011 nan 8.230 nan 0.000 0.465 76 E N 2.747 122.923 120.200 -0.040 0.000 2.447 76 E HA 0.555 4.905 4.350 0.000 0.000 0.251 76 E C -0.752 175.818 176.600 -0.050 0.000 0.910 76 E CA -1.346 55.030 56.400 -0.040 0.000 0.841 76 E CB 1.217 30.898 29.700 -0.032 0.000 1.403 76 E HN 0.461 nan 8.360 nan 0.000 0.400 77 R N 1.208 121.679 120.500 -0.048 0.000 2.480 77 R HA 0.064 4.404 4.340 0.000 0.000 0.303 77 R C -0.407 175.861 176.300 -0.053 0.000 0.985 77 R CA 0.313 56.381 56.100 -0.054 0.000 1.051 77 R CB -0.683 29.590 30.300 -0.045 0.000 0.935 77 R HN 0.398 nan 8.270 nan 0.000 0.410 78 T N 2.631 117.146 114.554 -0.066 0.000 2.793 78 T HA 0.060 4.410 4.350 0.000 0.000 0.289 78 T C 1.714 176.385 174.700 -0.048 0.000 0.956 78 T CA -0.280 61.782 62.100 -0.062 0.000 1.177 78 T CB 0.605 69.424 68.868 -0.082 0.000 0.897 78 T HN 0.294 nan 8.240 nan 0.000 0.533 79 V N 2.858 122.749 119.914 -0.039 0.000 3.174 79 V HA 0.067 4.187 4.120 0.000 0.000 0.254 79 V C 0.923 177.001 176.094 -0.026 0.000 1.120 79 V CA 0.869 63.152 62.300 -0.029 0.000 1.114 79 V CB -0.720 31.089 31.823 -0.023 0.000 0.756 79 V HN 0.972 nan 8.190 nan 0.000 0.467 80 Q N -1.317 118.463 119.800 -0.033 0.000 2.575 80 Q HA 0.505 4.845 4.340 0.000 0.000 0.290 80 Q C -1.081 174.887 176.000 -0.055 0.000 0.963 80 Q CA -0.998 54.786 55.803 -0.033 0.000 0.783 80 Q CB 1.705 30.430 28.738 -0.021 0.000 1.467 80 Q HN 0.155 nan 8.270 nan 0.000 0.402 81 I N 1.332 121.860 120.570 -0.070 0.000 2.845 81 I HA -0.087 4.083 4.170 0.000 0.000 0.296 81 I C -0.200 175.849 176.117 -0.113 0.000 1.216 81 I CA 1.142 62.359 61.300 -0.138 0.000 1.438 81 I CB 0.205 38.070 38.000 -0.224 0.000 1.342 81 I HN 0.593 nan 8.210 nan 0.000 0.577 82 E N 5.302 125.423 120.200 -0.132 0.000 2.373 82 E HA 0.464 4.814 4.350 0.000 0.000 0.251 82 E C -0.921 175.628 176.600 -0.084 0.000 0.923 82 E CA -0.618 55.732 56.400 -0.082 0.000 0.798 82 E CB 1.670 31.333 29.700 -0.061 0.000 1.303 82 E HN 0.688 nan 8.360 nan 0.000 0.412 83 A N 2.414 125.201 122.820 -0.055 0.000 2.362 83 A HA 0.451 4.771 4.320 0.000 0.000 0.276 83 A C 0.066 177.652 177.584 0.003 0.000 1.153 83 A CA -0.322 51.700 52.037 -0.026 0.000 0.813 83 A CB 0.559 19.574 19.000 0.024 0.000 1.081 83 A HN 0.422 nan 8.150 nan 0.000 0.507 84 S N 2.439 118.148 115.700 0.016 0.000 2.596 84 S HA 0.601 5.071 4.470 0.000 0.000 0.318 84 S C -0.278 174.363 174.600 0.069 0.000 1.097 84 S CA -0.200 58.023 58.200 0.038 0.000 1.080 84 S CB 1.301 64.522 63.200 0.035 0.000 0.991 84 S HN 0.905 nan 8.310 nan 0.000 0.471 85 T N 2.571 117.162 114.554 0.061 0.000 2.952 85 T HA 0.711 5.061 4.350 0.000 0.000 0.286 85 T C -1.212 173.526 174.700 0.063 0.000 1.024 85 T CA -0.496 61.645 62.100 0.069 0.000 1.029 85 T CB 1.102 70.001 68.868 0.050 0.000 1.094 85 T HN 0.690 nan 8.240 nan 0.000 0.515 86 V N 4.309 124.254 119.914 0.052 0.000 2.532 86 V HA 0.370 4.491 4.120 0.000 0.000 0.294 86 V C -0.646 175.452 176.094 0.006 0.000 1.036 86 V CA -0.854 61.459 62.300 0.021 0.000 0.876 86 V CB 1.538 33.357 31.823 -0.006 0.000 1.012 86 V HN 0.956 nan 8.190 nan 0.000 0.432 87 E N 5.891 126.099 120.200 0.014 0.000 2.151 87 E HA 0.742 5.093 4.350 0.000 0.000 0.275 87 E C -1.149 175.455 176.600 0.007 0.000 0.936 87 E CA -0.731 55.679 56.400 0.016 0.000 0.777 87 E CB 2.500 32.217 29.700 0.028 0.000 1.108 87 E HN 0.559 nan 8.360 nan 0.000 0.401 88 I N 2.192 122.763 120.570 0.003 0.000 2.378 88 I HA 0.245 4.415 4.170 0.000 0.000 0.291 88 I C -0.209 175.911 176.117 0.004 0.000 0.992 88 I CA -0.608 60.690 61.300 -0.004 0.000 1.154 88 I CB 1.580 39.567 38.000 -0.022 0.000 1.315 88 I HN 0.642 nan 8.210 nan 0.000 0.448 89 E N 7.755 127.956 120.200 0.002 0.000 2.186 89 E HA 0.297 4.647 4.350 0.000 0.000 0.255 89 E C -1.262 175.336 176.600 -0.003 0.000 0.881 89 E CA -0.504 55.898 56.400 0.004 0.000 0.752 89 E CB 1.117 30.821 29.700 0.008 0.000 1.176 89 E HN 0.692 nan 8.360 nan 0.000 0.421 90 E N 4.282 124.477 120.200 -0.007 0.000 2.256 90 E HA 0.503 4.853 4.350 0.000 0.000 0.268 90 E C -0.035 176.557 176.600 -0.012 0.000 0.877 90 E CA -0.824 55.570 56.400 -0.011 0.000 0.757 90 E CB 2.072 31.763 29.700 -0.016 0.000 1.183 90 E HN 0.411 nan 8.360 nan 0.000 0.418 91 R N 1.479 121.972 120.500 -0.011 0.000 3.853 91 R HA -0.278 4.062 4.340 0.000 0.000 0.440 91 R C 1.297 177.591 176.300 -0.010 0.000 0.241 91 R CA 2.146 58.239 56.100 -0.011 0.000 1.395 91 R CB -1.649 28.642 30.300 -0.015 0.000 0.984 91 R HN 0.834 nan 8.270 nan 0.000 0.570 92 G N -0.084 108.709 108.800 -0.012 0.000 3.042 92 G HA2 0.346 4.306 3.960 0.000 0.000 0.212 92 G HA3 0.346 4.306 3.960 0.000 0.000 0.212 92 G C -0.358 174.537 174.900 -0.008 0.000 1.166 92 G CA 0.312 45.406 45.100 -0.011 0.000 0.767 92 G HN 0.168 nan 8.290 nan 0.000 0.546 93 V N 0.706 120.613 119.914 -0.010 0.000 2.407 93 V HA 0.405 4.525 4.120 0.000 0.000 0.278 93 V C -0.047 176.049 176.094 0.004 0.000 1.037 93 V CA -0.701 61.593 62.300 -0.009 0.000 0.900 93 V CB 1.553 33.358 31.823 -0.031 0.000 0.983 93 V HN 0.174 nan 8.190 nan 0.000 0.459 94 K N 5.092 125.509 120.400 0.028 0.000 2.575 94 K HA 0.480 4.801 4.320 0.000 0.000 0.236 94 K C -1.236 175.415 176.600 0.085 0.000 0.976 94 K CA -0.675 55.638 56.287 0.044 0.000 0.985 94 K CB 1.225 33.751 32.500 0.043 0.000 1.198 94 K HN 0.561 nan 8.250 nan 0.000 0.464 95 L N 3.262 124.526 121.223 0.068 0.000 2.395 95 L HA 0.412 4.752 4.340 0.000 0.000 0.269 95 L C -0.451 176.480 176.870 0.102 0.000 1.133 95 L CA 0.233 55.145 54.840 0.120 0.000 0.812 95 L CB 0.861 42.945 42.059 0.041 0.000 1.125 95 L HN 0.632 nan 8.230 nan 0.000 0.452 96 R N 4.762 125.349 120.500 0.144 0.000 2.510 96 R HA 0.557 4.897 4.340 0.000 0.000 0.294 96 R C -2.077 174.288 176.300 0.107 0.000 1.056 96 R CA -0.533 55.621 56.100 0.090 0.000 0.918 96 R CB 0.869 31.216 30.300 0.077 0.000 1.187 96 R HN 0.660 nan 8.270 nan 0.000 0.437 97 L N 3.820 125.076 121.223 0.055 0.000 2.319 97 L HA 0.485 4.825 4.340 0.000 0.000 0.281 97 L C -0.480 176.481 176.870 0.151 0.000 1.005 97 L CA -0.740 54.158 54.840 0.096 0.000 0.828 97 L CB 2.248 44.168 42.059 -0.232 0.000 1.227 97 L HN 0.599 nan 8.230 nan 0.000 0.415 98 T N 2.419 117.080 114.554 0.179 0.000 2.824 98 T HA 0.544 4.894 4.350 0.000 0.000 0.280 98 T C -0.207 174.585 174.700 0.152 0.000 0.995 98 T CA -0.424 61.753 62.100 0.129 0.000 1.009 98 T CB 2.225 71.121 68.868 0.046 0.000 0.955 98 T HN 0.167 nan 8.240 nan 0.000 0.452 99 V N 3.763 123.755 119.914 0.130 0.000 2.409 99 V HA 0.385 4.505 4.120 0.000 0.000 0.291 99 V C -0.214 175.870 176.094 -0.016 0.000 1.020 99 V CA -0.794 61.547 62.300 0.068 0.000 0.848 99 V CB 1.728 33.612 31.823 0.102 0.000 0.990 99 V HN 0.706 nan 8.190 nan 0.000 0.430 100 V N 3.944 123.807 119.914 -0.085 0.000 2.333 100 V HA 0.343 4.463 4.120 0.000 0.000 0.274 100 V C -0.110 175.888 176.094 -0.161 0.000 1.028 100 V CA -0.398 61.804 62.300 -0.163 0.000 0.851 100 V CB 1.426 33.084 31.823 -0.275 0.000 1.000 100 V HN 0.840 nan 8.190 nan 0.000 0.456 101 D N 3.766 124.079 120.400 -0.145 0.000 2.210 101 D HA 0.515 5.155 4.640 0.000 0.000 0.249 101 D C 0.099 176.304 176.300 -0.158 0.000 1.078 101 D CA 0.063 53.980 54.000 -0.138 0.000 0.875 101 D CB 1.866 42.601 40.800 -0.108 0.000 1.175 101 D HN 0.694 nan 8.370 nan 0.000 0.440 102 T N 0.411 114.879 114.554 -0.144 0.000 2.893 102 T HA 0.631 4.981 4.350 0.000 0.000 0.291 102 T C -2.779 171.870 174.700 -0.085 0.000 1.028 102 T CA -1.993 60.041 62.100 -0.110 0.000 0.995 102 T CB 1.967 70.794 68.868 -0.069 0.000 1.051 102 T HN 0.116 nan 8.240 nan 0.000 0.470 103 P HA 0.278 nan 4.420 nan 0.000 0.271 103 P C 0.582 177.884 177.300 0.004 0.000 1.226 103 P CA 0.136 63.215 63.100 -0.036 0.000 0.765 103 P CB 0.326 32.015 31.700 -0.018 0.000 0.835 104 G N 3.249 112.022 108.800 -0.046 0.000 2.569 104 G HA2 0.357 4.317 3.960 0.000 0.000 0.249 104 G HA3 0.357 4.317 3.960 0.000 0.000 0.249 104 G C -0.629 174.289 174.900 0.031 0.000 1.216 104 G CA -0.512 44.559 45.100 -0.049 0.000 0.845 104 G HN 0.536 nan 8.290 nan 0.000 0.568 105 Y N -0.863 119.491 120.300 0.090 0.000 2.307 105 Y HA 0.547 5.098 4.550 0.000 0.000 0.324 105 Y C 1.155 177.090 175.900 0.059 0.000 1.238 105 Y CA -0.710 57.449 58.100 0.098 0.000 1.280 105 Y CB 1.487 40.060 38.460 0.188 0.000 1.248 105 Y HN 1.137 nan 8.280 nan 0.000 0.508 106 G N 1.390 110.316 108.800 0.210 0.000 2.231 106 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 106 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 106 G C -0.887 174.044 174.900 0.052 0.000 0.996 106 G CA -0.012 45.157 45.100 0.114 0.000 0.645 106 G HN 0.682 nan 8.290 nan 0.000 0.498 107 D N 0.056 120.473 120.400 0.028 0.000 2.375 107 D HA 0.652 5.293 4.640 0.000 0.000 0.241 107 D C 0.451 176.758 176.300 0.011 0.000 1.361 107 D CA 0.840 54.846 54.000 0.011 0.000 0.995 107 D CB 0.930 41.726 40.800 -0.007 0.000 1.312 107 D HN 1.440 nan 8.370 nan 0.000 0.576 108 A N 2.510 125.339 122.820 0.015 0.000 2.610 108 A HA -0.146 4.175 4.320 0.000 0.000 0.299 108 A C 0.099 177.690 177.584 0.012 0.000 1.487 108 A CA 0.988 53.031 52.037 0.010 0.000 0.743 108 A CB -1.814 17.187 19.000 0.002 0.000 1.070 108 A HN 0.686 nan 8.150 nan 0.000 0.439 109 I N -1.563 119.021 120.570 0.025 0.000 2.836 109 I HA 0.507 4.678 4.170 0.000 0.000 0.298 109 I C -1.263 174.879 176.117 0.041 0.000 1.600 109 I CA -0.781 60.535 61.300 0.026 0.000 0.972 109 I CB 1.555 39.575 38.000 0.034 0.000 1.385 109 I HN 0.397 nan 8.210 nan 0.000 0.520 110 N N 3.343 122.045 118.700 0.005 0.000 2.370 110 N HA 0.333 5.073 4.740 0.000 0.000 0.303 110 N C 0.287 175.765 175.510 -0.053 0.000 1.103 110 N CA -0.527 52.509 53.050 -0.022 0.000 0.848 110 N CB 2.037 40.476 38.487 -0.079 0.000 1.235 110 N HN 0.787 nan 8.380 nan 0.000 0.496 111 C N 2.791 122.048 119.300 -0.071 0.000 2.432 111 C HA 0.037 4.498 4.460 0.000 0.000 0.277 111 C C 2.600 177.284 174.990 -0.511 0.000 1.249 111 C CA 0.906 59.796 59.018 -0.213 0.000 1.725 111 C CB -0.790 26.773 27.740 -0.295 0.000 2.028 111 C HN 0.824 nan 8.230 nan 0.000 0.477 112 R N 0.356 120.534 120.500 -0.536 0.000 2.083 112 R HA -0.156 4.184 4.340 0.000 0.000 0.237 112 R C 1.732 177.448 176.300 -0.974 0.000 1.137 112 R CA 2.588 58.101 56.100 -0.978 0.000 0.951 112 R CB -0.563 29.489 30.300 -0.414 0.000 0.851 112 R HN 0.625 nan 8.270 nan 0.000 0.434 113 D N -0.704 119.401 120.400 -0.492 0.000 2.178 113 D HA -0.182 4.458 4.640 0.000 0.000 0.201 113 D C 1.917 178.021 176.300 -0.326 0.000 0.980 113 D CA 1.207 55.009 54.000 -0.330 0.000 0.842 113 D CB -0.120 40.574 40.800 -0.177 0.000 0.948 113 D HN 0.276 nan 8.370 nan 0.000 0.472 114 C N 0.496 119.594 119.300 -0.336 0.000 2.476 114 C HA -0.082 4.378 4.460 0.000 0.000 0.278 114 C C 2.510 177.368 174.990 -0.220 0.000 1.274 114 C CA 0.463 59.379 59.018 -0.169 0.000 1.713 114 C CB -1.415 26.338 27.740 0.022 0.000 2.039 114 C HN 0.486 nan 8.230 nan 0.000 0.484 115 F N 0.688 120.375 119.950 -0.439 0.000 2.661 115 F HA 0.233 4.760 4.527 0.000 0.000 0.298 115 F C 2.095 177.751 175.800 -0.240 0.000 1.137 115 F CA 0.693 58.339 58.000 -0.591 0.000 1.454 115 F CB -0.719 37.542 39.000 -1.231 0.000 1.103 115 F HN 0.094 nan 8.300 nan 0.000 0.577 116 K N 0.527 120.762 120.400 -0.274 0.000 2.057 116 K HA -0.134 4.186 4.320 0.000 0.000 0.206 116 K C 2.375 178.967 176.600 -0.014 0.000 1.050 116 K CA 1.733 57.963 56.287 -0.096 0.000 0.935 116 K CB -0.486 31.901 32.500 -0.188 0.000 0.715 116 K HN 0.356 nan 8.250 nan 0.000 0.439 117 T N 0.801 115.333 114.554 -0.036 0.000 2.821 117 T HA -0.072 4.278 4.350 0.000 0.000 0.267 117 T C 1.886 176.630 174.700 0.075 0.000 1.046 117 T CA 0.870 62.981 62.100 0.018 0.000 1.139 117 T CB -0.082 68.787 68.868 0.001 0.000 0.871 117 T HN 0.078 nan 8.240 nan 0.000 0.454 118 I N 0.375 120.997 120.570 0.087 0.000 2.202 118 I HA -0.037 4.133 4.170 0.000 0.000 0.242 118 I C 2.361 178.575 176.117 0.161 0.000 1.091 118 I CA 1.206 62.588 61.300 0.138 0.000 1.368 118 I CB -0.226 37.911 38.000 0.229 0.000 1.058 118 I HN 0.281 nan 8.210 nan 0.000 0.410 119 I N -0.467 120.196 120.570 0.155 0.000 2.208 119 I HA -0.354 3.816 4.170 0.000 0.000 0.245 119 I C 2.734 178.925 176.117 0.123 0.000 1.097 119 I CA 1.406 62.794 61.300 0.146 0.000 1.363 119 I CB -0.391 37.708 38.000 0.165 0.000 1.051 119 I HN 0.204 nan 8.210 nan 0.000 0.413 120 S N -0.063 115.704 115.700 0.112 0.000 2.365 120 S HA -0.297 4.173 4.470 0.000 0.000 0.225 120 S C 2.130 176.773 174.600 0.072 0.000 1.039 120 S CA 1.690 59.944 58.200 0.089 0.000 1.033 120 S CB -0.463 62.781 63.200 0.073 0.000 0.887 120 S HN 0.501 nan 8.310 nan 0.000 0.447 121 Y N 2.262 122.546 120.300 -0.026 0.000 2.181 121 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 121 Y C 2.049 177.866 175.900 -0.139 0.000 1.146 121 Y CA 2.049 60.108 58.100 -0.068 0.000 1.164 121 Y CB -0.345 38.078 38.460 -0.062 0.000 0.982 121 Y HN 0.483 nan 8.280 nan 0.000 0.515 122 I N -2.109 118.470 120.570 0.014 0.000 2.617 122 I HA -0.111 4.059 4.170 0.000 0.000 0.256 122 I C 1.513 177.340 176.117 -0.483 0.000 1.167 122 I CA 1.580 62.730 61.300 -0.248 0.000 1.469 122 I CB -0.349 37.538 38.000 -0.188 0.000 1.098 122 I HN 0.006 nan 8.210 nan 0.000 0.436 123 D N 1.443 121.730 120.400 -0.189 0.000 2.149 123 D HA -0.204 4.436 4.640 0.000 0.000 0.201 123 D C 2.022 178.221 176.300 -0.168 0.000 0.972 123 D CA 1.337 55.288 54.000 -0.082 0.000 0.835 123 D CB -0.171 40.753 40.800 0.206 0.000 0.966 123 D HN 0.572 nan 8.370 nan 0.000 0.476 124 E N 0.325 120.417 120.200 -0.180 0.000 2.086 124 E HA -0.255 4.095 4.350 0.000 0.000 0.200 124 E C 1.654 178.092 176.600 -0.269 0.000 1.012 124 E CA 1.214 57.489 56.400 -0.207 0.000 0.812 124 E CB 0.211 29.732 29.700 -0.297 0.000 0.743 124 E HN 0.153 nan 8.360 nan 0.000 0.453 125 Q N -0.542 118.995 119.800 -0.438 0.000 2.245 125 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 125 Q C 2.068 177.920 176.000 -0.247 0.000 0.955 125 Q CA 0.969 56.534 55.803 -0.396 0.000 0.870 125 Q CB -0.388 28.033 28.738 -0.529 0.000 0.945 125 Q HN 0.462 nan 8.270 nan 0.000 0.461 126 F N 1.335 121.074 119.950 -0.353 0.000 2.146 126 F HA -0.171 4.356 4.527 0.000 0.000 0.298 126 F C 2.301 178.027 175.800 -0.123 0.000 1.096 126 F CA 0.723 58.469 58.000 -0.423 0.000 1.275 126 F CB 0.117 38.283 39.000 -1.389 0.000 1.008 126 F HN 0.151 nan 8.300 nan 0.000 0.480 127 E N 0.107 120.360 120.200 0.089 0.000 2.110 127 E HA -0.206 4.144 4.350 0.000 0.000 0.193 127 E C 2.165 178.902 176.600 0.228 0.000 0.988 127 E CA 1.035 57.606 56.400 0.285 0.000 0.804 127 E CB -0.027 29.815 29.700 0.236 0.000 0.745 127 E HN 0.310 nan 8.360 nan 0.000 0.458 128 R N -0.565 120.004 120.500 0.115 0.000 2.073 128 R HA -0.177 4.163 4.340 0.000 0.000 0.234 128 R C 2.232 178.635 176.300 0.172 0.000 1.134 128 R CA 1.567 57.724 56.100 0.095 0.000 0.952 128 R CB -0.472 29.831 30.300 0.004 0.000 0.850 128 R HN 0.250 nan 8.270 nan 0.000 0.433 129 Y N 1.042 121.379 120.300 0.063 0.000 2.207 129 Y HA -0.243 4.307 4.550 0.000 0.000 0.287 129 Y C 2.082 178.071 175.900 0.148 0.000 1.156 129 Y CA 1.501 59.619 58.100 0.030 0.000 1.182 129 Y CB -0.127 38.251 38.460 -0.136 0.000 0.979 129 Y HN 0.028 nan 8.280 nan 0.000 0.521 130 L N -0.665 120.830 121.223 0.454 0.000 2.027 130 L HA -0.229 4.111 4.340 0.000 0.000 0.206 130 L C 2.633 179.635 176.870 0.220 0.000 1.074 130 L CA 2.118 57.209 54.840 0.418 0.000 0.745 130 L CB -1.086 41.259 42.059 0.476 0.000 0.898 130 L HN 0.344 nan 8.230 nan 0.000 0.433 131 H N -0.537 118.606 119.070 0.123 0.000 2.290 131 H HA -0.192 4.364 4.556 0.000 0.000 0.298 131 H C 1.653 176.978 175.328 -0.005 0.000 1.087 131 H CA 2.317 58.398 56.048 0.055 0.000 1.291 131 H CB 0.093 29.886 29.762 0.052 0.000 1.369 131 H HN 0.410 nan 8.280 nan 0.000 0.492 132 D N 0.353 120.795 120.400 0.070 0.000 2.144 132 D HA -0.121 4.520 4.640 0.000 0.000 0.199 132 D C 2.054 178.249 176.300 -0.176 0.000 0.984 132 D CA 0.811 54.770 54.000 -0.068 0.000 0.834 132 D CB -0.347 40.382 40.800 -0.118 0.000 0.955 132 D HN 0.510 nan 8.370 nan 0.000 0.465 133 E N 0.035 120.115 120.200 -0.201 0.000 2.396 133 E HA -0.061 4.289 4.350 0.000 0.000 0.200 133 E C 0.159 176.693 176.600 -0.109 0.000 1.023 133 E CA 0.218 56.505 56.400 -0.190 0.000 0.857 133 E CB 0.256 29.910 29.700 -0.075 0.000 0.775 133 E HN 0.118 nan 8.360 nan 0.000 0.525 139 R N 0.927 121.245 120.500 -0.304 0.000 2.369 139 R HA 0.060 4.400 4.340 0.000 0.000 0.210 139 R C -0.061 176.195 176.300 -0.074 0.000 0.881 139 R CA 0.494 56.517 56.100 -0.128 0.000 1.031 139 R CB 0.137 30.442 30.300 0.008 0.000 1.184 139 R HN 0.798 nan 8.270 nan 0.000 0.581 140 H N 0.461 119.538 119.070 0.013 0.000 3.232 140 H HA 0.396 4.952 4.556 0.000 0.000 0.254 140 H C -0.049 175.270 175.328 -0.014 0.000 1.213 140 H CA 0.127 56.187 56.048 0.019 0.000 1.503 140 H CB -0.601 29.175 29.762 0.024 0.000 1.563 140 H HN -0.039 nan 8.280 nan 0.000 0.490 141 I N 2.334 122.911 120.570 0.012 0.000 2.969 141 I HA 0.257 4.427 4.170 0.000 0.000 0.307 141 I C -0.314 175.830 176.117 0.045 0.000 1.149 141 I CA -1.607 59.664 61.300 -0.048 0.000 1.008 141 I CB 2.066 39.908 38.000 -0.264 0.000 1.232 141 I HN 0.323 nan 8.210 nan 0.000 0.435 142 I N 2.726 123.317 120.570 0.035 0.000 2.483 142 I HA 0.023 4.193 4.170 0.000 0.000 0.291 142 I C 0.038 176.208 176.117 0.089 0.000 1.112 142 I CA 0.451 61.785 61.300 0.056 0.000 1.350 142 I CB -0.419 37.602 38.000 0.036 0.000 1.419 142 I HN 0.377 nan 8.210 nan 0.000 0.523 143 D N 5.452 125.922 120.400 0.117 0.000 2.339 143 D HA 0.110 4.750 4.640 0.000 0.000 0.241 143 D C 0.475 176.782 176.300 0.012 0.000 1.183 143 D CA 0.094 54.181 54.000 0.145 0.000 0.859 143 D CB 0.425 41.309 40.800 0.140 0.000 1.067 143 D HN 0.466 nan 8.370 nan 0.000 0.484 144 N N 2.149 120.822 118.700 -0.044 0.000 2.236 144 N HA 0.083 4.823 4.740 0.000 0.000 0.196 144 N C -0.030 175.290 175.510 -0.316 0.000 1.114 144 N CA -0.401 52.557 53.050 -0.154 0.000 0.859 144 N CB 0.456 38.864 38.487 -0.132 0.000 0.982 144 N HN 0.115 nan 8.380 nan 0.000 0.493 145 R N 0.789 121.058 120.500 -0.385 0.000 2.697 145 R HA 0.060 4.400 4.340 0.000 0.000 0.265 145 R C -0.388 175.416 176.300 -0.827 0.000 1.009 145 R CA 0.128 55.886 56.100 -0.570 0.000 1.099 145 R CB 0.475 30.531 30.300 -0.407 0.000 0.965 145 R HN -0.081 nan 8.270 nan 0.000 0.428 146 V N 4.346 123.872 119.914 -0.648 0.000 2.389 146 V HA 0.050 4.170 4.120 0.000 0.000 0.264 146 V C 0.557 176.334 176.094 -0.529 0.000 1.049 146 V CA 0.007 61.966 62.300 -0.567 0.000 0.932 146 V CB 0.736 32.361 31.823 -0.329 0.000 1.011 146 V HN 0.821 nan 8.190 nan 0.000 0.475 147 H N 1.980 120.791 119.070 -0.431 0.000 2.563 147 H HA 0.337 4.893 4.556 0.000 0.000 0.264 147 H C 0.493 175.630 175.328 -0.319 0.000 0.957 147 H CA 0.141 55.964 56.048 -0.377 0.000 1.173 147 H CB 0.643 30.082 29.762 -0.539 0.000 1.420 147 H HN 0.593 nan 8.280 nan 0.000 0.551 148 C N 0.342 119.456 119.300 -0.310 0.000 3.006 148 C HA 0.507 4.967 4.460 0.000 0.000 0.359 148 C C -1.300 173.477 174.990 -0.355 0.000 1.103 148 C CA -1.013 57.828 59.018 -0.295 0.000 1.286 148 C CB 0.546 28.111 27.740 -0.291 0.000 1.694 148 C HN 0.500 nan 8.230 nan 0.000 0.511 149 C N 6.556 125.707 119.300 -0.249 0.000 2.346 149 C HA 0.727 5.188 4.460 0.000 0.000 0.326 149 C C -1.008 173.982 174.990 0.001 0.000 1.224 149 C CA -0.517 58.409 59.018 -0.152 0.000 1.408 149 C CB -0.535 27.189 27.740 -0.026 0.000 2.089 149 C HN 0.748 nan 8.230 nan 0.000 0.456 150 F N 5.329 125.334 119.950 0.090 0.000 2.438 150 F HA 0.267 4.794 4.527 0.000 0.000 0.360 150 F C 0.156 176.057 175.800 0.168 0.000 1.118 150 F CA -0.351 57.723 58.000 0.123 0.000 1.164 150 F CB 0.003 39.106 39.000 0.173 0.000 1.131 150 F HN 0.637 nan 8.300 nan 0.000 0.527 151 Y N 4.481 124.910 120.300 0.214 0.000 2.477 151 Y HA 0.365 4.915 4.550 0.000 0.000 0.349 151 Y C -0.768 175.172 175.900 0.067 0.000 0.977 151 Y CA -0.767 57.391 58.100 0.097 0.000 1.214 151 Y CB 0.072 38.527 38.460 -0.007 0.000 1.124 151 Y HN 0.348 nan 8.280 nan 0.000 0.521 152 F N 7.004 126.715 119.950 -0.397 0.000 2.444 152 F HA 0.309 4.836 4.527 0.000 0.000 0.360 152 F C -0.173 175.520 175.800 -0.178 0.000 1.106 152 F CA -0.249 57.616 58.000 -0.225 0.000 1.170 152 F CB 0.230 39.086 39.000 -0.240 0.000 1.113 152 F HN 0.307 nan 8.300 nan 0.000 0.521 153 I N 2.593 123.202 120.570 0.065 0.000 2.377 153 I HA 0.181 4.351 4.170 0.000 0.000 0.293 153 I C 0.326 176.467 176.117 0.041 0.000 0.987 153 I CA -0.625 60.738 61.300 0.105 0.000 1.185 153 I CB 1.631 39.692 38.000 0.101 0.000 1.341 153 I HN 0.470 nan 8.210 nan 0.000 0.455 154 S N 7.536 123.256 115.700 0.033 0.000 2.549 154 S HA 0.184 4.655 4.470 0.000 0.000 0.286 154 S C -1.401 173.220 174.600 0.034 0.000 1.314 154 S CA -0.910 57.279 58.200 -0.018 0.000 1.062 154 S CB 0.611 63.797 63.200 -0.023 0.000 0.865 154 S HN 0.501 nan 8.310 nan 0.000 0.498 155 P HA 0.141 nan 4.420 nan 0.000 0.253 155 P C 0.359 177.883 177.300 0.373 0.000 1.260 155 P CA 0.192 63.384 63.100 0.154 0.000 0.800 155 P CB -0.031 31.755 31.700 0.143 0.000 1.162 156 F N 0.168 120.132 119.950 0.024 0.000 2.749 156 F HA 0.368 4.895 4.527 0.000 0.000 0.300 156 F C 1.762 177.586 175.800 0.041 0.000 1.103 156 F CA -0.544 57.473 58.000 0.028 0.000 1.342 156 F CB -0.401 38.617 39.000 0.029 0.000 1.098 156 F HN -0.124 nan 8.300 nan 0.000 0.586 157 G N -1.493 107.437 108.800 0.217 0.000 2.705 157 G HA2 0.271 4.232 3.960 0.000 0.000 0.299 157 G HA3 0.271 4.232 3.960 0.000 0.000 0.299 157 G C 0.464 175.434 174.900 0.117 0.000 1.315 157 G CA -0.213 44.987 45.100 0.167 0.000 1.045 157 G HN 0.391 nan 8.290 nan 0.000 0.517 158 H N -2.286 116.825 119.070 0.068 0.000 2.491 158 H HA 0.359 4.915 4.556 0.000 0.000 0.290 158 H C 1.159 176.519 175.328 0.054 0.000 1.050 158 H CA 1.153 57.232 56.048 0.051 0.000 1.309 158 H CB 0.220 30.010 29.762 0.046 0.000 1.392 158 H HN 0.882 nan 8.280 nan 0.000 0.554 159 G N 0.039 108.423 108.800 -0.694 0.000 2.566 159 G HA2 0.176 4.136 3.960 0.000 0.000 0.138 159 G HA3 0.176 4.136 3.960 0.000 0.000 0.138 159 G C -1.634 173.014 174.900 -0.420 0.000 1.133 159 G CA -0.484 44.320 45.100 -0.494 0.000 1.037 159 G HN 0.133 nan 8.290 nan 0.000 0.491 160 L N 1.849 122.892 121.223 -0.299 0.000 2.485 160 L HA 0.368 4.708 4.340 0.000 0.000 0.275 160 L C 0.930 177.780 176.870 -0.034 0.000 1.207 160 L CA 0.328 55.097 54.840 -0.117 0.000 0.855 160 L CB 0.454 42.468 42.059 -0.074 0.000 1.114 160 L HN 0.428 nan 8.230 nan 0.000 0.485 161 K N 4.737 125.187 120.400 0.083 0.000 2.087 161 K HA 0.269 4.589 4.320 0.000 0.000 0.255 161 K C -1.537 175.128 176.600 0.108 0.000 0.988 161 K CA -1.486 54.902 56.287 0.169 0.000 0.915 161 K CB 0.639 33.263 32.500 0.207 0.000 1.043 161 K HN 0.286 nan 8.250 nan 0.000 0.457 162 P HA -0.192 nan 4.420 nan 0.000 0.216 162 P C 1.055 178.360 177.300 0.009 0.000 1.153 162 P CA 1.036 64.149 63.100 0.022 0.000 0.858 162 P CB 0.206 31.930 31.700 0.041 0.000 0.789 163 L N -0.331 120.929 121.223 0.061 0.000 2.131 163 L HA -0.148 4.192 4.340 0.000 0.000 0.210 163 L C 1.815 178.722 176.870 0.063 0.000 1.092 163 L CA 1.861 56.710 54.840 0.015 0.000 0.759 163 L CB -1.800 40.234 42.059 -0.041 0.000 0.903 163 L HN 0.043 nan 8.230 nan 0.000 0.435 164 D N -0.553 119.941 120.400 0.157 0.000 2.117 164 D HA -0.113 4.527 4.640 0.000 0.000 0.198 164 D C 2.376 178.624 176.300 -0.087 0.000 0.982 164 D CA 0.964 55.068 54.000 0.174 0.000 0.828 164 D CB 0.100 41.014 40.800 0.190 0.000 0.967 164 D HN 0.132 nan 8.370 nan 0.000 0.464 165 V N 1.640 121.467 119.914 -0.145 0.000 2.343 165 V HA -0.223 3.897 4.120 0.000 0.000 0.247 165 V C 2.562 178.510 176.094 -0.243 0.000 1.051 165 V CA 1.704 63.845 62.300 -0.266 0.000 1.036 165 V CB -0.849 30.722 31.823 -0.420 0.000 0.654 165 V HN 0.152 nan 8.190 nan 0.000 0.451 166 A N -0.335 122.379 122.820 -0.176 0.000 1.851 166 A HA -0.266 4.054 4.320 0.000 0.000 0.216 166 A C 2.185 179.549 177.584 -0.368 0.000 1.195 166 A CA 2.208 54.113 52.037 -0.219 0.000 0.622 166 A CB -0.902 18.031 19.000 -0.111 0.000 0.831 166 A HN 0.487 nan 8.150 nan 0.000 0.444 167 F N -0.131 119.588 119.950 -0.386 0.000 2.043 167 F HA -0.294 4.234 4.527 0.001 0.000 0.297 167 F C 2.621 178.220 175.800 -0.335 0.000 1.121 167 F CA 2.163 59.954 58.000 -0.348 0.000 1.199 167 F CB -0.156 38.901 39.000 0.095 0.000 0.968 167 F HN 0.171 nan 8.300 nan 0.000 0.478 168 M N -0.082 119.451 119.600 -0.111 0.000 2.108 168 M HA -0.265 4.215 4.480 0.000 0.000 0.261 168 M C 1.916 178.027 176.300 -0.316 0.000 1.066 168 M CA 1.835 56.962 55.300 -0.288 0.000 1.107 168 M CB -0.419 31.872 32.600 -0.516 0.000 1.356 168 M HN 0.018 nan 8.290 nan 0.000 0.406 169 K N 0.056 120.179 120.400 -0.461 0.000 2.288 169 K HA 0.003 4.323 4.320 0.000 0.000 0.201 169 K C 1.928 178.364 176.600 -0.273 0.000 1.048 169 K CA 0.993 56.870 56.287 -0.683 0.000 0.956 169 K CB -0.133 32.076 32.500 -0.485 0.000 0.746 169 K HN 0.292 nan 8.250 nan 0.000 0.461 170 A N 1.483 124.121 122.820 -0.303 0.000 2.066 170 A HA -0.065 4.255 4.320 0.000 0.000 0.218 170 A C 1.949 179.517 177.584 -0.027 0.000 1.157 170 A CA 1.069 52.930 52.037 -0.294 0.000 0.670 170 A CB -0.408 18.058 19.000 -0.889 0.000 0.804 170 A HN 0.470 nan 8.150 nan 0.000 0.453 171 I N -4.745 115.870 120.570 0.076 0.000 4.403 171 I HA 0.168 4.339 4.170 0.000 0.000 0.331 171 I C 1.688 177.912 176.117 0.179 0.000 1.327 171 I CA 0.403 61.794 61.300 0.151 0.000 1.175 171 I CB -0.284 37.838 38.000 0.205 0.000 1.165 171 I HN 0.292 nan 8.210 nan 0.000 0.413 172 H N 0.895 119.967 119.070 0.004 0.000 2.543 172 H HA 0.071 4.628 4.556 0.000 0.000 0.286 172 H C 0.705 176.057 175.328 0.040 0.000 1.037 172 H CA 0.987 57.041 56.048 0.009 0.000 1.250 172 H CB -0.871 28.897 29.762 0.009 0.000 1.373 172 H HN 0.384 nan 8.280 nan 0.000 0.580 173 N N 0.568 119.235 118.700 -0.054 0.000 2.336 173 N HA 0.033 4.774 4.740 0.000 0.000 0.189 173 N C 0.830 176.384 175.510 0.074 0.000 1.113 173 N CA 0.212 53.245 53.050 -0.030 0.000 0.858 173 N CB 0.420 38.883 38.487 -0.040 0.000 0.970 173 N HN 0.509 nan 8.380 nan 0.000 0.471 174 K N -0.442 119.942 120.400 -0.026 0.000 2.425 174 K HA 0.235 4.555 4.320 0.000 0.000 0.201 174 K C -0.239 176.249 176.600 -0.187 0.000 1.128 174 K CA 0.104 56.433 56.287 0.070 0.000 1.000 174 K CB 1.950 34.571 32.500 0.202 0.000 0.961 174 K HN -0.164 nan 8.250 nan 0.000 0.555 175 V N 1.382 120.992 119.914 -0.506 0.000 3.048 175 V HA 0.248 4.368 4.120 0.000 0.000 0.303 175 V C -1.886 174.003 176.094 -0.342 0.000 1.214 175 V CA -1.149 60.905 62.300 -0.410 0.000 0.984 175 V CB 2.154 33.891 31.823 -0.145 0.000 1.054 175 V HN 0.141 nan 8.190 nan 0.000 0.430 176 N N 5.088 123.760 118.700 -0.047 0.000 2.431 176 N HA 0.351 5.091 4.740 0.000 0.000 0.265 176 N C -0.475 175.079 175.510 0.074 0.000 1.184 176 N CA 0.283 53.424 53.050 0.152 0.000 0.943 176 N CB 0.764 39.315 38.487 0.108 0.000 1.080 176 N HN 0.551 nan 8.380 nan 0.000 0.477 177 I N 2.060 122.711 120.570 0.135 0.000 2.331 177 I HA 0.193 4.363 4.170 0.000 0.000 0.292 177 I C -0.082 176.143 176.117 0.180 0.000 0.998 177 I CA -0.804 60.577 61.300 0.136 0.000 1.267 177 I CB 1.238 39.306 38.000 0.112 0.000 1.386 177 I HN -0.002 nan 8.210 nan 0.000 0.476 178 V N 8.467 128.528 119.914 0.244 0.000 2.350 178 V HA 0.329 4.449 4.120 0.000 0.000 0.285 178 V C -2.213 174.032 176.094 0.252 0.000 1.014 178 V CA -1.694 60.785 62.300 0.299 0.000 0.831 178 V CB 1.518 33.656 31.823 0.524 0.000 1.000 178 V HN 0.577 nan 8.190 nan 0.000 0.433 179 P HA 0.381 nan 4.420 nan 0.000 0.285 179 P C -0.802 176.472 177.300 -0.044 0.000 1.259 179 P CA -0.139 63.002 63.100 0.069 0.000 0.794 179 P CB 1.874 33.581 31.700 0.010 0.000 0.940 180 V N 1.738 121.568 119.914 -0.141 0.000 2.789 180 V HA 0.535 4.655 4.120 0.000 0.000 0.311 180 V C -0.317 175.620 176.094 -0.262 0.000 1.073 180 V CA -1.227 60.905 62.300 -0.279 0.000 0.921 180 V CB 1.845 33.323 31.823 -0.574 0.000 1.009 180 V HN 0.289 nan 8.190 nan 0.000 0.426 181 I N 4.485 124.954 120.570 -0.168 0.000 2.363 181 I HA 0.542 4.712 4.170 0.000 0.000 0.292 181 I C 1.097 177.144 176.117 -0.117 0.000 1.075 181 I CA 0.181 61.422 61.300 -0.098 0.000 1.333 181 I CB 1.101 39.079 38.000 -0.037 0.000 1.415 181 I HN 0.959 nan 8.210 nan 0.000 0.502 182 A N 6.354 129.132 122.820 -0.070 0.000 2.407 182 A HA 0.301 4.621 4.320 0.000 0.000 0.248 182 A C 0.666 178.272 177.584 0.036 0.000 1.082 182 A CA -0.360 51.703 52.037 0.044 0.000 0.785 182 A CB 0.103 19.214 19.000 0.184 0.000 1.020 182 A HN 0.831 nan 8.150 nan 0.000 0.489 183 K N 0.043 120.483 120.400 0.067 0.000 3.419 183 K HA -0.231 4.089 4.320 0.000 0.000 0.272 183 K C 0.926 177.568 176.600 0.070 0.000 0.973 183 K CA 0.419 56.740 56.287 0.056 0.000 0.749 183 K CB -1.869 30.636 32.500 0.007 0.000 1.403 183 K HN 1.003 nan 8.250 nan 0.000 0.456 184 A N 1.220 124.082 122.820 0.070 0.000 2.172 184 A HA -0.162 4.158 4.320 0.000 0.000 0.216 184 A C 1.615 179.254 177.584 0.092 0.000 1.154 184 A CA 1.571 53.652 52.037 0.073 0.000 0.701 184 A CB -0.171 18.866 19.000 0.060 0.000 0.789 184 A HN 0.642 nan 8.150 nan 0.000 0.465 185 D N -0.247 120.224 120.400 0.117 0.000 2.378 185 D HA -0.111 4.529 4.640 0.000 0.000 0.227 185 D C 1.342 177.728 176.300 0.144 0.000 1.012 185 D CA 1.373 55.464 54.000 0.150 0.000 0.905 185 D CB -1.074 39.868 40.800 0.237 0.000 0.895 185 D HN 0.459 nan 8.370 nan 0.000 0.532 186 T N -2.602 112.037 114.554 0.141 0.000 3.107 186 T HA 0.195 4.545 4.350 0.000 0.000 0.249 186 T C 0.357 175.122 174.700 0.109 0.000 1.096 186 T CA -0.405 61.791 62.100 0.160 0.000 1.012 186 T CB -0.012 69.041 68.868 0.309 0.000 0.977 186 T HN -0.070 nan 8.240 nan 0.000 0.527 187 L N 1.904 123.177 121.223 0.084 0.000 2.356 187 L HA 0.514 4.854 4.340 0.000 0.000 0.277 187 L C 0.365 177.252 176.870 0.029 0.000 0.996 187 L CA -0.417 54.456 54.840 0.055 0.000 0.822 187 L CB 1.609 43.706 42.059 0.064 0.000 1.256 187 L HN 0.067 nan 8.230 nan 0.000 0.413 188 T N 3.292 117.850 114.554 0.006 0.000 2.855 188 T HA 0.142 4.492 4.350 0.000 0.000 0.314 188 T C 1.863 176.569 174.700 0.009 0.000 1.077 188 T CA 0.003 62.101 62.100 -0.003 0.000 1.095 188 T CB 0.390 69.246 68.868 -0.020 0.000 0.987 188 T HN 0.457 nan 8.240 nan 0.000 0.546 189 L N 2.087 123.316 121.223 0.010 0.000 2.042 189 L HA -0.167 4.173 4.340 0.000 0.000 0.210 189 L C 2.484 179.361 176.870 0.011 0.000 1.076 189 L CA 1.573 56.423 54.840 0.016 0.000 0.749 189 L CB -0.483 41.587 42.059 0.019 0.000 0.893 189 L HN 0.584 nan 8.230 nan 0.000 0.432 190 K N 0.191 120.594 120.400 0.005 0.000 2.148 190 K HA -0.135 4.185 4.320 0.000 0.000 0.204 190 K C 1.951 178.553 176.600 0.004 0.000 1.050 190 K CA 1.037 57.326 56.287 0.002 0.000 0.942 190 K CB -0.136 32.363 32.500 -0.003 0.000 0.724 190 K HN 0.324 nan 8.250 nan 0.000 0.446 191 E N 0.028 120.231 120.200 0.004 0.000 2.107 191 E HA -0.106 4.245 4.350 0.000 0.000 0.191 191 E C 2.071 178.680 176.600 0.015 0.000 0.982 191 E CA 0.685 57.090 56.400 0.008 0.000 0.809 191 E CB 0.021 29.725 29.700 0.007 0.000 0.756 191 E HN 0.124 nan 8.360 nan 0.000 0.459 192 R N 1.065 121.575 120.500 0.018 0.000 2.091 192 R HA -0.132 4.208 4.340 0.000 0.000 0.238 192 R C 2.094 178.399 176.300 0.008 0.000 1.136 192 R CA 1.432 57.542 56.100 0.018 0.000 0.959 192 R CB 0.034 30.348 30.300 0.024 0.000 0.856 192 R HN 0.173 nan 8.270 nan 0.000 0.437 193 E N -0.706 119.498 120.200 0.007 0.000 2.107 193 E HA -0.166 4.184 4.350 0.000 0.000 0.191 193 E C 2.090 178.690 176.600 -0.001 0.000 0.982 193 E CA 0.706 57.107 56.400 0.001 0.000 0.809 193 E CB 0.014 29.716 29.700 0.003 0.000 0.756 193 E HN 0.187 nan 8.360 nan 0.000 0.459 194 R N 0.726 121.228 120.500 0.004 0.000 2.075 194 R HA -0.045 4.296 4.340 0.000 0.000 0.232 194 R C 2.392 178.694 176.300 0.004 0.000 1.126 194 R CA 0.724 56.828 56.100 0.006 0.000 0.963 194 R CB -0.111 30.194 30.300 0.010 0.000 0.858 194 R HN 0.145 nan 8.270 nan 0.000 0.435 195 L N 0.501 121.726 121.223 0.003 0.000 2.027 195 L HA -0.188 4.152 4.340 0.000 0.000 0.206 195 L C 2.040 178.899 176.870 -0.018 0.000 1.074 195 L CA 1.593 56.430 54.840 -0.005 0.000 0.745 195 L CB -0.258 41.803 42.059 0.004 0.000 0.898 195 L HN 0.222 nan 8.230 nan 0.000 0.433 196 K N -0.089 120.299 120.400 -0.020 0.000 2.044 196 K HA -0.278 4.042 4.320 0.000 0.000 0.210 196 K C 2.125 178.705 176.600 -0.032 0.000 1.049 196 K CA 1.772 58.038 56.287 -0.035 0.000 0.927 196 K CB -0.105 32.372 32.500 -0.039 0.000 0.713 196 K HN 0.205 nan 8.250 nan 0.000 0.443 197 K N 0.618 121.006 120.400 -0.020 0.000 2.009 197 K HA -0.160 4.160 4.320 0.000 0.000 0.210 197 K C 2.168 178.762 176.600 -0.009 0.000 1.049 197 K CA 1.632 57.911 56.287 -0.014 0.000 0.929 197 K CB -0.002 32.494 32.500 -0.006 0.000 0.714 197 K HN 0.118 nan 8.250 nan 0.000 0.440 198 R N 0.317 120.813 120.500 -0.006 0.000 2.081 198 R HA -0.083 4.257 4.340 0.000 0.000 0.235 198 R C 2.374 178.666 176.300 -0.012 0.000 1.131 198 R CA 1.431 57.531 56.100 -0.000 0.000 0.960 198 R CB -0.530 29.770 30.300 -0.001 0.000 0.856 198 R HN 0.200 nan 8.270 nan 0.000 0.436 199 I N 1.325 121.875 120.570 -0.033 0.000 2.118 199 I HA -0.335 3.835 4.170 0.000 0.000 0.241 199 I C 2.375 178.480 176.117 -0.019 0.000 1.070 199 I CA 1.553 62.831 61.300 -0.037 0.000 1.327 199 I CB -0.369 37.604 38.000 -0.045 0.000 1.034 199 I HN 0.131 nan 8.210 nan 0.000 0.405 200 L N 0.132 121.342 121.223 -0.021 0.000 2.042 200 L HA -0.257 4.083 4.340 0.000 0.000 0.210 200 L C 2.182 179.055 176.870 0.005 0.000 1.076 200 L CA 1.307 56.140 54.840 -0.011 0.000 0.749 200 L CB -0.712 41.335 42.059 -0.019 0.000 0.893 200 L HN 0.276 nan 8.230 nan 0.000 0.432 201 D N -0.069 120.335 120.400 0.007 0.000 2.117 201 D HA -0.167 4.473 4.640 0.000 0.000 0.198 201 D C 2.131 178.445 176.300 0.023 0.000 0.982 201 D CA 1.176 55.183 54.000 0.012 0.000 0.828 201 D CB -0.044 40.764 40.800 0.013 0.000 0.967 201 D HN 0.399 nan 8.370 nan 0.000 0.464 202 E N -0.044 120.186 120.200 0.050 0.000 2.208 202 E HA -0.023 4.327 4.350 0.000 0.000 0.193 202 E C 2.251 178.939 176.600 0.147 0.000 0.988 202 E CA 0.057 56.530 56.400 0.121 0.000 0.828 202 E CB 0.129 29.930 29.700 0.169 0.000 0.763 202 E HN 0.274 nan 8.360 nan 0.000 0.478 203 I N 1.330 121.942 120.570 0.070 0.000 2.179 203 I HA -0.281 3.889 4.170 0.000 0.000 0.242 203 I C 2.615 178.771 176.117 0.064 0.000 1.088 203 I CA 1.250 62.582 61.300 0.054 0.000 1.357 203 I CB -0.072 37.939 38.000 0.019 0.000 1.051 203 I HN 0.130 nan 8.210 nan 0.000 0.409 204 E N 0.708 120.934 120.200 0.042 0.000 2.047 204 E HA -0.290 4.060 4.350 0.000 0.000 0.191 204 E C 2.143 178.742 176.600 -0.002 0.000 0.987 204 E CA 1.280 57.697 56.400 0.028 0.000 0.799 204 E CB -0.055 29.653 29.700 0.014 0.000 0.752 204 E HN 0.405 nan 8.360 nan 0.000 0.449 205 E N -0.257 119.916 120.200 -0.046 0.000 2.097 205 E HA -0.220 4.130 4.350 0.000 0.000 0.196 205 E C 1.295 177.750 176.600 -0.241 0.000 1.000 205 E CA 1.106 57.406 56.400 -0.167 0.000 0.804 205 E CB -0.022 29.522 29.700 -0.259 0.000 0.740 205 E HN 0.427 nan 8.360 nan 0.000 0.454 206 H N -0.592 118.480 119.070 0.003 0.000 2.517 206 H HA 0.179 4.735 4.556 0.000 0.000 0.282 206 H C 0.141 175.467 175.328 -0.003 0.000 1.023 206 H CA 0.476 56.519 56.048 -0.009 0.000 1.169 206 H CB 0.554 30.297 29.762 -0.032 0.000 1.454 206 H HN 0.004 nan 8.280 nan 0.000 0.556 207 S N 0.852 116.608 115.700 0.092 0.000 3.559 207 S HA -0.183 4.287 4.470 0.000 0.000 0.369 207 S C 0.469 175.158 174.600 0.149 0.000 0.987 207 S CA 0.141 58.404 58.200 0.105 0.000 1.187 207 S CB -1.909 61.351 63.200 0.100 0.000 0.914 207 S HN 0.359 nan 8.310 nan 0.000 0.480 208 I N 1.277 121.916 120.570 0.114 0.000 2.396 208 I HA 0.144 4.315 4.170 0.000 0.000 0.289 208 I C 0.712 176.959 176.117 0.217 0.000 1.056 208 I CA 0.000 61.361 61.300 0.102 0.000 1.365 208 I CB 0.701 38.680 38.000 -0.035 0.000 1.407 208 I HN 0.074 nan 8.210 nan 0.000 0.509 209 K N 7.106 127.784 120.400 0.464 0.000 2.312 209 K HA 0.530 4.850 4.320 0.000 0.000 0.287 209 K C -0.638 176.057 176.600 0.158 0.000 1.062 209 K CA -0.063 56.374 56.287 0.250 0.000 0.934 209 K CB 0.991 33.560 32.500 0.115 0.000 1.027 209 K HN 0.497 nan 8.250 nan 0.000 0.478 210 I N 2.761 123.347 120.570 0.026 0.000 2.689 210 I HA 0.164 4.334 4.170 0.000 0.000 0.299 210 I C -0.651 175.300 176.117 -0.278 0.000 1.059 210 I CA -1.318 59.932 61.300 -0.084 0.000 1.055 210 I CB 1.527 39.454 38.000 -0.122 0.000 1.243 210 I HN 0.549 nan 8.210 nan 0.000 0.425 211 Y N 4.824 125.003 120.300 -0.202 0.000 2.526 211 Y HA 0.120 4.670 4.550 0.000 0.000 0.330 211 Y C -0.661 175.037 175.900 -0.336 0.000 1.156 211 Y CA 0.248 58.254 58.100 -0.156 0.000 1.419 211 Y CB 0.114 38.584 38.460 0.017 0.000 1.250 211 Y HN 0.394 nan 8.280 nan 0.000 0.540 212 H N 5.252 123.904 119.070 -0.696 0.000 2.466 212 H HA 0.390 4.946 4.556 0.000 0.000 0.338 212 H C -0.956 173.838 175.328 -0.889 0.000 1.091 212 H CA -0.982 54.714 56.048 -0.586 0.000 1.207 212 H CB 1.035 30.630 29.762 -0.279 0.000 1.466 212 H HN 0.561 nan 8.280 nan 0.000 0.493 213 L N 5.545 126.524 121.223 -0.407 0.000 2.410 213 L HA 0.159 4.499 4.340 0.000 0.000 0.273 213 L C -1.710 175.141 176.870 -0.032 0.000 1.152 213 L CA -1.331 53.373 54.840 -0.227 0.000 0.855 213 L CB -0.269 41.700 42.059 -0.150 0.000 1.129 213 L HN 0.566 nan 8.230 nan 0.000 0.463 214 P HA 0.016 nan 4.420 nan 0.000 0.270 214 P C -0.681 176.698 177.300 0.130 0.000 1.221 214 P CA -0.325 62.854 63.100 0.133 0.000 0.788 214 P CB 0.586 32.413 31.700 0.211 0.000 0.904 222 E N 0.112 120.363 120.200 0.085 0.000 2.021 222 E HA -0.099 4.251 4.350 0.000 0.000 0.189 222 E C 0.362 177.018 176.600 0.092 0.000 0.980 222 E CA 0.852 57.297 56.400 0.075 0.000 0.803 222 E CB -0.017 29.712 29.700 0.050 0.000 0.766 222 E HN 0.256 nan 8.360 nan 0.000 0.449 223 D N -0.111 120.352 120.400 0.104 0.000 2.269 223 D HA -0.055 4.585 4.640 0.000 0.000 0.208 223 D C 1.407 177.783 176.300 0.128 0.000 0.963 223 D CA 0.445 54.503 54.000 0.097 0.000 0.864 223 D CB -0.197 40.655 40.800 0.087 0.000 0.936 223 D HN 0.141 nan 8.370 nan 0.000 0.505 224 F N 1.642 121.605 119.950 0.021 0.000 2.407 224 F HA -0.017 4.510 4.527 0.000 0.000 0.299 224 F C 1.782 177.603 175.800 0.035 0.000 1.097 224 F CA 0.922 58.938 58.000 0.028 0.000 1.422 224 F CB 0.203 39.215 39.000 0.021 0.000 1.067 224 F HN -0.202 nan 8.300 nan 0.000 0.539 225 K N -0.172 120.290 120.400 0.104 0.000 2.486 225 K HA -0.068 4.253 4.320 0.000 0.000 0.194 225 K C 1.415 177.999 176.600 -0.025 0.000 1.033 225 K CA 0.830 57.142 56.287 0.040 0.000 1.004 225 K CB 0.003 32.546 32.500 0.072 0.000 0.798 225 K HN 0.432 nan 8.250 nan 0.000 0.495 226 E N 0.130 120.304 120.200 -0.044 0.000 2.330 226 E HA -0.069 4.281 4.350 0.000 0.000 0.200 226 E C 1.852 178.401 176.600 -0.086 0.000 0.922 226 E CA -0.010 56.362 56.400 -0.047 0.000 0.935 226 E CB 0.406 30.098 29.700 -0.014 0.000 0.917 226 E HN 0.221 nan 8.360 nan 0.000 0.491 227 Q N 0.828 120.539 119.800 -0.148 0.000 2.061 227 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 227 Q C 2.086 177.966 176.000 -0.200 0.000 0.984 227 Q CA 2.012 57.709 55.803 -0.177 0.000 0.846 227 Q CB -0.138 28.454 28.738 -0.244 0.000 0.902 227 Q HN 0.073 nan 8.270 nan 0.000 0.421 228 T N -0.532 113.823 114.554 -0.332 0.000 3.035 228 T HA -0.067 4.283 4.350 0.000 0.000 0.268 228 T C 1.623 176.270 174.700 -0.088 0.000 1.109 228 T CA 1.104 63.078 62.100 -0.209 0.000 1.119 228 T CB -0.113 68.601 68.868 -0.256 0.000 0.900 228 T HN 0.385 nan 8.240 nan 0.000 0.503 229 R N -0.495 119.958 120.500 -0.079 0.000 2.090 229 R HA 0.149 4.489 4.340 0.000 0.000 0.219 229 R C 2.269 178.554 176.300 -0.025 0.000 1.100 229 R CA 0.710 56.786 56.100 -0.040 0.000 0.991 229 R CB -0.447 29.834 30.300 -0.031 0.000 0.893 229 R HN 0.355 nan 8.270 nan 0.000 0.443 230 L N 0.939 122.149 121.223 -0.022 0.000 2.072 230 L HA -0.010 4.330 4.340 0.000 0.000 0.205 230 L C 1.828 178.717 176.870 0.031 0.000 1.079 230 L CA 1.496 56.337 54.840 0.003 0.000 0.752 230 L CB -0.412 41.651 42.059 0.007 0.000 0.906 230 L HN 0.216 nan 8.230 nan 0.000 0.436 231 L N -0.350 120.900 121.223 0.044 0.000 2.141 231 L HA -0.152 4.188 4.340 0.000 0.000 0.209 231 L C 2.524 179.427 176.870 0.055 0.000 1.094 231 L CA 1.579 56.495 54.840 0.126 0.000 0.763 231 L CB -0.717 41.425 42.059 0.138 0.000 0.908 231 L HN 0.272 nan 8.230 nan 0.000 0.437 232 K N -0.894 119.503 120.400 -0.005 0.000 2.228 232 K HA 0.011 4.332 4.320 0.000 0.000 0.202 232 K C 1.798 178.352 176.600 -0.076 0.000 1.051 232 K CA 0.917 57.177 56.287 -0.045 0.000 0.960 232 K CB 0.027 32.508 32.500 -0.031 0.000 0.743 232 K HN 0.278 nan 8.250 nan 0.000 0.458 233 A N -0.379 122.407 122.820 -0.056 0.000 2.251 233 A HA 0.086 4.406 4.320 0.000 0.000 0.209 233 A C 1.528 179.062 177.584 -0.084 0.000 1.187 233 A CA 0.441 52.442 52.037 -0.060 0.000 0.823 233 A CB 0.136 19.116 19.000 -0.032 0.000 0.846 233 A HN 0.164 nan 8.150 nan 0.000 0.486 234 S N -0.516 115.117 115.700 -0.113 0.000 2.486 234 S HA 0.194 4.665 4.470 0.000 0.000 0.220 234 S C 0.770 175.102 174.600 -0.447 0.000 1.011 234 S CA -0.211 57.913 58.200 -0.127 0.000 0.921 234 S CB -0.159 63.107 63.200 0.110 0.000 0.785 234 S HN 0.658 nan 8.310 nan 0.000 0.517 235 I N 4.613 124.762 120.570 -0.702 0.000 2.416 235 I HA 0.263 4.434 4.170 0.000 0.000 0.288 235 I C -2.627 173.257 176.117 -0.388 0.000 1.051 235 I CA -2.480 58.293 61.300 -0.878 0.000 1.375 235 I CB 1.379 38.857 38.000 -0.870 0.000 1.407 235 I HN -0.074 nan 8.210 nan 0.000 0.516 236 P HA 0.154 nan 4.420 nan 0.000 0.276 236 P C -1.018 176.109 177.300 -0.287 0.000 1.253 236 P CA 0.078 62.999 63.100 -0.297 0.000 0.766 236 P CB 0.193 31.806 31.700 -0.146 0.000 0.845 237 F N 1.281 121.160 119.950 -0.119 0.000 2.578 237 F HA 0.072 4.599 4.527 0.000 0.000 0.376 237 F C 1.431 177.143 175.800 -0.146 0.000 1.085 237 F CA 0.394 58.313 58.000 -0.135 0.000 1.260 237 F CB -0.055 38.828 39.000 -0.196 0.000 1.095 237 F HN 0.238 nan 8.300 nan 0.000 0.573 238 S N 3.201 118.958 115.700 0.096 0.000 2.410 238 S HA 0.681 5.152 4.470 0.000 0.000 0.304 238 S C -0.474 174.152 174.600 0.043 0.000 1.095 238 S CA -0.839 57.381 58.200 0.034 0.000 1.089 238 S CB 0.678 63.900 63.200 0.037 0.000 0.968 238 S HN 0.592 nan 8.310 nan 0.000 0.480 239 V N 0.643 120.557 119.914 0.001 0.000 2.919 239 V HA 0.936 5.056 4.120 0.000 0.000 0.316 239 V C -0.609 175.525 176.094 0.068 0.000 1.077 239 V CA -0.909 61.410 62.300 0.033 0.000 0.977 239 V CB 1.638 33.451 31.823 -0.017 0.000 1.039 239 V HN 0.644 nan 8.190 nan 0.000 0.441 240 V N 1.617 121.587 119.914 0.092 0.000 2.638 240 V HA 0.873 4.994 4.120 0.000 0.000 0.306 240 V C 0.543 176.653 176.094 0.027 0.000 1.052 240 V CA 0.245 62.586 62.300 0.068 0.000 0.885 240 V CB 1.586 33.446 31.823 0.062 0.000 0.999 240 V HN 1.377 nan 8.190 nan 0.000 0.424 241 G N 1.951 110.762 108.800 0.018 0.000 2.448 241 G HA2 0.710 4.670 3.960 0.000 0.000 0.324 241 G HA3 0.710 4.670 3.960 0.000 0.000 0.324 241 G C -0.938 173.918 174.900 -0.074 0.000 1.203 241 G CA -0.557 44.520 45.100 -0.038 0.000 0.954 241 G HN 0.643 nan 8.290 nan 0.000 0.480 242 S N 0.137 115.765 115.700 -0.121 0.000 2.614 242 S HA 0.216 4.686 4.470 0.000 0.000 0.275 242 S C 0.686 175.224 174.600 -0.103 0.000 1.161 242 S CA -0.712 57.421 58.200 -0.112 0.000 0.969 242 S CB 2.024 65.145 63.200 -0.131 0.000 1.059 242 S HN 0.687 nan 8.310 nan 0.000 0.482 243 N N 2.547 121.198 118.700 -0.081 0.000 2.051 243 N HA -0.092 4.648 4.740 0.000 0.000 0.192 243 N C 0.635 176.104 175.510 -0.068 0.000 1.049 243 N CA 1.480 54.490 53.050 -0.066 0.000 0.845 243 N CB -0.030 38.424 38.487 -0.056 0.000 1.031 243 N HN 0.790 nan 8.380 nan 0.000 0.425 244 Q N 0.859 120.615 119.800 -0.074 0.000 2.227 244 Q HA 0.310 4.650 4.340 0.000 0.000 0.245 244 Q C -0.078 175.871 176.000 -0.085 0.000 0.926 244 Q CA -0.651 55.109 55.803 -0.072 0.000 0.895 244 Q CB 1.418 30.115 28.738 -0.068 0.000 1.230 244 Q HN 0.454 nan 8.270 nan 0.000 0.450 245 L N -1.220 119.959 121.223 -0.074 0.000 2.331 245 L HA 0.787 5.127 4.340 0.000 0.000 0.268 245 L C -0.593 176.234 176.870 -0.072 0.000 1.015 245 L CA -1.238 53.555 54.840 -0.077 0.000 0.807 245 L CB 1.084 43.103 42.059 -0.067 0.000 1.293 245 L HN 0.596 nan 8.230 nan 0.000 0.451 246 I N 0.272 120.799 120.570 -0.072 0.000 2.582 246 I HA 0.253 4.423 4.170 0.000 0.000 0.292 246 I C -0.465 175.620 176.117 -0.054 0.000 1.066 246 I CA -0.342 60.916 61.300 -0.069 0.000 1.053 246 I CB 2.272 40.219 38.000 -0.088 0.000 1.241 246 I HN 0.738 nan 8.210 nan 0.000 0.421 247 E N 5.215 125.387 120.200 -0.046 0.000 2.238 247 E HA 0.453 4.803 4.350 0.000 0.000 0.264 247 E C -0.737 175.843 176.600 -0.033 0.000 1.136 247 E CA 0.000 56.379 56.400 -0.036 0.000 0.929 247 E CB 0.543 30.224 29.700 -0.031 0.000 1.010 247 E HN 0.632 nan 8.360 nan 0.000 0.440 248 A N 4.766 127.569 122.820 -0.029 0.000 2.437 248 A HA 0.430 4.750 4.320 0.000 0.000 0.288 248 A C -0.663 176.912 177.584 -0.015 0.000 1.201 248 A CA -0.876 51.149 52.037 -0.021 0.000 0.795 248 A CB 0.891 19.879 19.000 -0.020 0.000 1.359 248 A HN 0.587 nan 8.150 nan 0.000 0.435 249 K N -0.015 120.380 120.400 -0.008 0.000 2.511 249 K HA 0.244 4.565 4.320 0.000 0.000 0.280 249 K C 1.069 177.663 176.600 -0.010 0.000 1.008 249 K CA 1.625 57.908 56.287 -0.005 0.000 1.050 249 K CB -0.291 32.210 32.500 0.002 0.000 0.889 249 K HN 1.950 nan 8.250 nan 0.000 0.484 250 G N 3.452 112.247 108.800 -0.009 0.000 3.329 250 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 250 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 250 G C 0.159 175.051 174.900 -0.012 0.000 1.358 250 G CA 0.791 45.885 45.100 -0.010 0.000 0.856 250 G HN 0.811 nan 8.290 nan 0.000 0.551 251 K N -0.356 120.035 120.400 -0.016 0.000 2.580 251 K HA 0.521 4.841 4.320 0.000 0.000 0.288 251 K C -1.162 175.425 176.600 -0.023 0.000 1.041 251 K CA -0.832 55.444 56.287 -0.018 0.000 0.855 251 K CB 0.778 33.267 32.500 -0.017 0.000 1.543 251 K HN 0.116 nan 8.250 nan 0.000 0.388 252 K N 1.982 122.368 120.400 -0.024 0.000 2.312 252 K HA 0.253 4.573 4.320 0.000 0.000 0.287 252 K C -0.361 176.217 176.600 -0.036 0.000 1.062 252 K CA -0.482 55.787 56.287 -0.031 0.000 0.934 252 K CB 1.033 33.516 32.500 -0.029 0.000 1.027 252 K HN 0.393 nan 8.250 nan 0.000 0.478 253 V N 0.521 120.409 119.914 -0.044 0.000 3.046 253 V HA 0.598 4.718 4.120 0.000 0.000 0.316 253 V C -0.598 175.455 176.094 -0.069 0.000 1.104 253 V CA -1.326 60.941 62.300 -0.055 0.000 1.006 253 V CB 1.930 33.720 31.823 -0.056 0.000 1.058 253 V HN 0.708 nan 8.190 nan 0.000 0.440 254 R N 0.561 121.008 120.500 -0.088 0.000 2.387 254 R HA 0.716 5.056 4.340 0.000 0.000 0.314 254 R C -0.091 176.141 176.300 -0.114 0.000 0.958 254 R CA 0.258 56.291 56.100 -0.111 0.000 0.846 254 R CB 1.568 31.784 30.300 -0.139 0.000 1.147 254 R HN 1.575 nan 8.270 nan 0.000 0.447 255 G N 4.094 112.833 108.800 -0.102 0.000 3.112 255 G HA2 0.051 4.011 3.960 0.000 0.000 0.234 255 G HA3 0.051 4.011 3.960 0.000 0.000 0.234 255 G C -1.147 173.660 174.900 -0.155 0.000 3.847 255 G CA -0.771 44.259 45.100 -0.117 0.000 0.449 255 G HN 0.496 nan 8.290 nan 0.000 0.332 256 R N 1.615 121.997 120.500 -0.197 0.000 2.510 256 R HA 0.345 4.685 4.340 0.000 0.000 0.294 256 R C -0.849 175.157 176.300 -0.490 0.000 1.056 256 R CA -0.928 54.960 56.100 -0.353 0.000 0.918 256 R CB 2.116 32.174 30.300 -0.403 0.000 1.187 256 R HN 0.302 nan 8.270 nan 0.000 0.437 257 L N 5.504 126.436 121.223 -0.485 0.000 2.270 257 L HA 0.380 4.720 4.340 0.000 0.000 0.286 257 L C -1.374 175.165 176.870 -0.551 0.000 1.059 257 L CA -0.176 54.416 54.840 -0.413 0.000 0.839 257 L CB 0.020 41.930 42.059 -0.247 0.000 1.221 257 L HN 0.579 nan 8.230 nan 0.000 0.431 258 Y N 5.944 125.968 120.300 -0.460 0.000 2.361 258 Y HA 0.392 4.942 4.550 0.000 0.000 0.332 258 Y C -1.247 174.188 175.900 -0.774 0.000 1.101 258 Y CA -2.518 55.044 58.100 -0.897 0.000 1.137 258 Y CB 0.540 38.014 38.460 -1.643 0.000 1.207 258 Y HN 0.458 nan 8.280 nan 0.000 0.463 259 P HA -0.179 nan 4.420 nan 0.000 0.222 259 P C 0.443 177.734 177.300 -0.014 0.000 1.142 259 P CA 1.645 64.646 63.100 -0.165 0.000 0.788 259 P CB -0.120 31.576 31.700 -0.006 0.000 0.767 260 W N -0.908 120.445 121.300 0.089 0.000 3.177 260 W HA 0.623 5.283 4.660 0.000 0.000 0.309 260 W C 0.315 176.872 176.519 0.064 0.000 1.224 260 W CA 0.257 57.633 57.345 0.051 0.000 1.718 260 W CB 0.010 29.477 29.460 0.011 0.000 1.078 260 W HN 0.017 nan 8.180 nan 0.000 0.618 261 G N -0.182 108.570 108.800 -0.080 0.000 2.328 261 G HA2 0.348 4.308 3.960 0.000 0.000 0.299 261 G HA3 0.348 4.308 3.960 0.000 0.000 0.299 261 G C -2.012 172.855 174.900 -0.055 0.000 1.435 261 G CA -0.886 44.224 45.100 0.016 0.000 0.865 261 G HN 0.044 nan 8.290 nan 0.000 0.601 262 V N 0.554 120.468 119.914 -0.001 0.000 2.384 262 V HA 0.513 4.634 4.120 0.000 0.000 0.287 262 V C 0.335 176.457 176.094 0.048 0.000 1.020 262 V CA -0.680 61.602 62.300 -0.031 0.000 0.850 262 V CB 1.426 33.233 31.823 -0.027 0.000 0.987 262 V HN 0.736 nan 8.190 nan 0.000 0.436 263 V N 5.628 125.542 119.914 0.000 0.000 2.432 263 V HA 0.300 4.420 4.120 0.000 0.000 0.271 263 V C 0.305 176.475 176.094 0.127 0.000 1.046 263 V CA -0.563 61.784 62.300 0.079 0.000 0.945 263 V CB 0.746 32.608 31.823 0.064 0.000 0.992 263 V HN 1.017 nan 8.190 nan 0.000 0.471 264 E N 3.967 124.377 120.200 0.349 0.000 2.134 264 E HA 0.435 4.786 4.350 0.000 0.000 0.278 264 E C 0.430 177.055 176.600 0.042 0.000 0.959 264 E CA -0.811 55.647 56.400 0.097 0.000 0.783 264 E CB 1.934 31.628 29.700 -0.010 0.000 1.095 264 E HN 0.207 nan 8.360 nan 0.000 0.399 265 V N 3.064 122.931 119.914 -0.078 0.000 2.324 265 V HA -0.307 3.813 4.120 0.000 0.000 0.250 265 V C 1.633 177.652 176.094 -0.124 0.000 1.060 265 V CA 2.226 64.413 62.300 -0.188 0.000 1.042 265 V CB -0.532 31.024 31.823 -0.444 0.000 0.650 265 V HN 0.742 nan 8.190 nan 0.000 0.450 266 E N -0.672 119.465 120.200 -0.104 0.000 2.474 266 E HA 0.045 4.395 4.350 0.000 0.000 0.194 266 E C 0.813 177.408 176.600 -0.008 0.000 1.041 266 E CA -0.322 56.075 56.400 -0.005 0.000 0.874 266 E CB 0.049 29.739 29.700 -0.017 0.000 0.914 266 E HN 0.425 nan 8.360 nan 0.000 0.498 267 N N 1.839 120.494 118.700 -0.074 0.000 2.405 267 N HA 0.004 4.744 4.740 0.000 0.000 0.260 267 N C -1.831 173.663 175.510 -0.027 0.000 1.152 267 N CA -1.618 51.344 53.050 -0.146 0.000 0.948 267 N CB 1.016 39.197 38.487 -0.510 0.000 1.111 267 N HN -0.054 nan 8.380 nan 0.000 0.485 268 P HA -0.051 nan 4.420 nan 0.000 0.239 268 P C 0.121 177.460 177.300 0.064 0.000 1.184 268 P CA 1.033 64.158 63.100 0.041 0.000 0.760 268 P CB 0.465 32.181 31.700 0.026 0.000 0.884 269 E N -1.985 118.255 120.200 0.067 0.000 2.498 269 E HA -0.009 4.341 4.350 0.000 0.000 0.203 269 E C 1.084 177.859 176.600 0.291 0.000 1.013 269 E CA -0.022 56.457 56.400 0.133 0.000 0.927 269 E CB 0.132 29.895 29.700 0.105 0.000 1.012 269 E HN 0.350 nan 8.360 nan 0.000 0.482 270 H N 0.441 119.539 119.070 0.046 0.000 2.361 270 H HA 0.105 4.661 4.556 0.000 0.000 0.308 270 H C 1.026 176.389 175.328 0.059 0.000 1.053 270 H CA 0.852 56.932 56.048 0.054 0.000 1.377 270 H CB 0.338 30.126 29.762 0.044 0.000 1.434 270 H HN 0.158 nan 8.280 nan 0.000 0.548 271 N N -0.773 118.044 118.700 0.195 0.000 3.387 271 N HA 0.044 4.785 4.740 0.000 0.000 0.322 271 N C -0.701 174.877 175.510 0.113 0.000 1.588 271 N CA -0.382 52.748 53.050 0.134 0.000 0.778 271 N CB 1.068 39.629 38.487 0.124 0.000 1.883 271 N HN -0.158 nan 8.380 nan 0.000 0.628 272 D N -0.492 119.963 120.400 0.091 0.000 2.424 272 D HA 0.155 4.795 4.640 0.000 0.000 0.220 272 D C 0.892 177.137 176.300 -0.092 0.000 1.150 272 D CA -0.349 53.669 54.000 0.031 0.000 0.831 272 D CB -0.323 40.548 40.800 0.119 0.000 0.981 272 D HN 0.362 nan 8.370 nan 0.000 0.500 273 F N 1.440 121.311 119.950 -0.132 0.000 2.091 273 F HA -0.228 4.300 4.527 0.000 0.000 0.299 273 F C 1.749 177.432 175.800 -0.195 0.000 1.103 273 F CA 1.532 59.431 58.000 -0.167 0.000 1.228 273 F CB -0.026 38.919 39.000 -0.091 0.000 0.984 273 F HN -0.063 nan 8.300 nan 0.000 0.477 274 L N -0.083 121.116 121.223 -0.040 0.000 2.056 274 L HA -0.212 4.129 4.340 0.000 0.000 0.207 274 L C 2.495 179.213 176.870 -0.254 0.000 1.078 274 L CA 1.501 56.268 54.840 -0.122 0.000 0.749 274 L CB -0.737 41.332 42.059 0.017 0.000 0.901 274 L HN 0.077 nan 8.230 nan 0.000 0.433 275 K N 0.024 120.267 120.400 -0.262 0.000 2.074 275 K HA -0.245 4.075 4.320 0.000 0.000 0.209 275 K C 2.061 178.222 176.600 -0.732 0.000 1.048 275 K CA 1.468 57.546 56.287 -0.349 0.000 0.926 275 K CB -0.318 32.058 32.500 -0.207 0.000 0.713 275 K HN 0.101 nan 8.250 nan 0.000 0.444 276 L N 1.263 121.851 121.223 -1.058 0.000 1.994 276 L HA -0.186 4.154 4.340 0.000 0.000 0.208 276 L C 2.453 178.970 176.870 -0.587 0.000 1.071 276 L CA 1.620 55.800 54.840 -1.100 0.000 0.745 276 L CB -0.235 41.221 42.059 -1.005 0.000 0.892 276 L HN 0.049 nan 8.230 nan 0.000 0.431 277 R N -0.912 119.227 120.500 -0.603 0.000 2.120 277 R HA -0.151 4.189 4.340 0.000 0.000 0.234 277 R C 2.188 178.381 176.300 -0.179 0.000 1.123 277 R CA 1.865 57.714 56.100 -0.417 0.000 0.975 277 R CB -0.409 29.572 30.300 -0.531 0.000 0.866 277 R HN 0.710 nan 8.270 nan 0.000 0.446 278 T N -0.742 113.715 114.554 -0.162 0.000 2.701 278 T HA -0.195 4.155 4.350 0.000 0.000 0.263 278 T C 1.956 176.676 174.700 0.033 0.000 1.040 278 T CA 1.171 63.245 62.100 -0.042 0.000 1.147 278 T CB -0.416 68.435 68.868 -0.027 0.000 0.865 278 T HN 0.124 nan 8.240 nan 0.000 0.426 279 M N 0.770 120.380 119.600 0.018 0.000 2.089 279 M HA -0.104 4.376 4.480 0.000 0.000 0.257 279 M C 2.356 178.780 176.300 0.207 0.000 1.071 279 M CA 1.835 57.231 55.300 0.160 0.000 1.096 279 M CB -0.655 32.019 32.600 0.124 0.000 1.330 279 M HN 0.378 nan 8.290 nan 0.000 0.403 280 L N 0.915 122.210 121.223 0.120 0.000 2.042 280 L HA -0.234 4.106 4.340 0.000 0.000 0.210 280 L C 2.162 179.067 176.870 0.058 0.000 1.076 280 L CA 1.535 56.462 54.840 0.144 0.000 0.749 280 L CB -0.543 41.614 42.059 0.162 0.000 0.893 280 L HN 0.317 nan 8.230 nan 0.000 0.432 281 I N -0.526 120.080 120.570 0.059 0.000 2.193 281 I HA -0.182 3.988 4.170 0.000 0.000 0.240 281 I C 2.406 178.529 176.117 0.009 0.000 1.084 281 I CA 1.869 63.180 61.300 0.019 0.000 1.365 281 I CB -2.025 36.001 38.000 0.043 0.000 1.064 281 I HN 0.469 nan 8.210 nan 0.000 0.410 282 T N -2.546 112.054 114.554 0.076 0.000 3.160 282 T HA -0.037 4.313 4.350 0.000 0.000 0.257 282 T C 1.224 175.894 174.700 -0.051 0.000 1.147 282 T CA 0.822 62.947 62.100 0.042 0.000 1.064 282 T CB -0.439 68.487 68.868 0.098 0.000 0.949 282 T HN 0.396 nan 8.240 nan 0.000 0.526 283 H N -0.579 118.540 119.070 0.082 0.000 3.078 283 H HA 0.383 4.940 4.556 0.000 0.000 0.263 283 H C 1.518 176.891 175.328 0.076 0.000 1.177 283 H CA -0.251 55.875 56.048 0.130 0.000 1.128 283 H CB 0.294 30.188 29.762 0.221 0.000 1.623 283 H HN 0.342 nan 8.280 nan 0.000 0.592 284 M N 0.429 120.037 119.600 0.013 0.000 2.108 284 M HA -0.267 4.214 4.480 0.000 0.000 0.257 284 M C 2.265 178.651 176.300 0.143 0.000 1.071 284 M CA 1.847 57.045 55.300 -0.170 0.000 1.093 284 M CB -0.297 32.001 32.600 -0.504 0.000 1.345 284 M HN 0.300 nan 8.290 nan 0.000 0.403 285 Q N 0.491 120.378 119.800 0.144 0.000 1.993 285 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 285 Q C 1.601 177.692 176.000 0.153 0.000 0.984 285 Q CA 2.273 58.174 55.803 0.163 0.000 0.837 285 Q CB -0.070 28.738 28.738 0.117 0.000 0.902 285 Q HN 0.463 nan 8.270 nan 0.000 0.423 286 D N -0.581 119.932 120.400 0.190 0.000 2.149 286 D HA -0.169 4.471 4.640 0.000 0.000 0.198 286 D C 1.804 178.262 176.300 0.264 0.000 0.990 286 D CA 0.982 55.135 54.000 0.255 0.000 0.839 286 D CB -0.020 41.014 40.800 0.390 0.000 0.948 286 D HN 0.248 nan 8.370 nan 0.000 0.460 287 L N -0.156 121.202 121.223 0.225 0.000 2.093 287 L HA -0.151 4.189 4.340 0.000 0.000 0.208 287 L C 2.521 179.459 176.870 0.113 0.000 1.085 287 L CA 1.041 55.949 54.840 0.114 0.000 0.755 287 L CB -0.301 41.839 42.059 0.135 0.000 0.904 287 L HN 0.132 nan 8.230 nan 0.000 0.435 288 Q N -0.463 119.366 119.800 0.049 0.000 2.123 288 Q HA -0.178 4.162 4.340 0.000 0.000 0.199 288 Q C 2.084 178.046 176.000 -0.064 0.000 0.966 288 Q CA 1.250 56.927 55.803 -0.211 0.000 0.845 288 Q CB 0.041 28.570 28.738 -0.347 0.000 0.907 288 Q HN 0.516 nan 8.270 nan 0.000 0.439 289 E N -0.091 120.126 120.200 0.028 0.000 2.072 289 E HA -0.135 4.215 4.350 0.000 0.000 0.190 289 E C 2.081 178.723 176.600 0.069 0.000 0.982 289 E CA 1.175 57.605 56.400 0.051 0.000 0.803 289 E CB 0.093 29.840 29.700 0.078 0.000 0.755 289 E HN 0.103 nan 8.360 nan 0.000 0.453 290 V N 1.480 121.458 119.914 0.108 0.000 2.343 290 V HA -0.253 3.867 4.120 0.000 0.000 0.247 290 V C 2.288 178.409 176.094 0.045 0.000 1.051 290 V CA 2.187 64.538 62.300 0.085 0.000 1.036 290 V CB -0.828 31.107 31.823 0.187 0.000 0.654 290 V HN 0.354 nan 8.190 nan 0.000 0.451 291 T N -0.426 114.218 114.554 0.149 0.000 2.803 291 T HA -0.306 4.045 4.350 0.000 0.000 0.269 291 T C 1.838 176.659 174.700 0.201 0.000 1.052 291 T CA 1.971 64.234 62.100 0.271 0.000 1.136 291 T CB -0.193 68.868 68.868 0.321 0.000 0.864 291 T HN 0.538 nan 8.240 nan 0.000 0.467 292 Q N 1.183 121.040 119.800 0.094 0.000 2.036 292 Q HA -0.073 4.267 4.340 0.000 0.000 0.195 292 Q C 1.656 177.730 176.000 0.124 0.000 0.971 292 Q CA 1.519 57.372 55.803 0.083 0.000 0.826 292 Q CB -0.215 28.532 28.738 0.014 0.000 0.896 292 Q HN 0.300 nan 8.270 nan 0.000 0.449 293 D N -0.335 120.103 120.400 0.065 0.000 2.224 293 D HA -0.058 4.583 4.640 0.000 0.000 0.205 293 D C 1.429 177.726 176.300 -0.006 0.000 0.965 293 D CA 0.744 54.768 54.000 0.040 0.000 0.852 293 D CB 0.187 41.006 40.800 0.032 0.000 0.947 293 D HN 0.285 nan 8.370 nan 0.000 0.494 294 L N -0.948 120.235 121.223 -0.067 0.000 2.526 294 L HA 0.147 4.487 4.340 0.000 0.000 0.210 294 L C 1.596 178.385 176.870 -0.136 0.000 1.048 294 L CA 1.159 55.904 54.840 -0.158 0.000 0.852 294 L CB -0.011 41.844 42.059 -0.340 0.000 1.128 294 L HN -0.046 nan 8.230 nan 0.000 0.482 295 H N -2.196 116.919 119.070 0.074 0.000 2.418 295 H HA 0.034 4.590 4.556 0.000 0.000 0.300 295 H C 1.633 176.877 175.328 -0.139 0.000 1.041 295 H CA 1.434 57.521 56.048 0.065 0.000 1.364 295 H CB -0.214 29.689 29.762 0.236 0.000 1.439 295 H HN 0.323 nan 8.280 nan 0.000 0.540 296 Y N 2.478 122.689 120.300 -0.148 0.000 2.263 296 Y HA -0.085 4.465 4.550 0.000 0.000 0.292 296 Y C 2.154 177.945 175.900 -0.183 0.000 1.130 296 Y CA 1.027 58.890 58.100 -0.395 0.000 1.179 296 Y CB 0.241 38.592 38.460 -0.180 0.000 0.998 296 Y HN -0.022 nan 8.280 nan 0.000 0.532 297 E N 0.225 120.324 120.200 -0.168 0.000 2.077 297 E HA -0.230 4.120 4.350 0.000 0.000 0.193 297 E C 1.897 178.374 176.600 -0.204 0.000 0.989 297 E CA 1.271 57.554 56.400 -0.196 0.000 0.800 297 E CB -0.625 29.035 29.700 -0.066 0.000 0.746 297 E HN 0.459 nan 8.360 nan 0.000 0.452 298 N N 0.546 119.163 118.700 -0.139 0.000 2.084 298 N HA -0.167 4.573 4.740 0.000 0.000 0.190 298 N C 1.666 177.095 175.510 -0.135 0.000 1.030 298 N CA 0.923 53.913 53.050 -0.100 0.000 0.849 298 N CB -0.489 37.985 38.487 -0.022 0.000 1.012 298 N HN 0.116 nan 8.380 nan 0.000 0.423 299 F N 1.482 121.217 119.950 -0.359 0.000 2.095 299 F HA -0.115 4.412 4.527 0.000 0.000 0.298 299 F C 2.560 178.162 175.800 -0.330 0.000 1.104 299 F CA 1.554 59.333 58.000 -0.369 0.000 1.232 299 F CB -0.360 38.233 39.000 -0.679 0.000 0.987 299 F HN 0.002 nan 8.300 nan 0.000 0.475 300 R N -0.020 120.264 120.500 -0.360 0.000 2.097 300 R HA -0.196 4.144 4.340 0.000 0.000 0.236 300 R C 2.497 178.619 176.300 -0.296 0.000 1.135 300 R CA 2.075 57.954 56.100 -0.369 0.000 0.934 300 R CB -0.773 29.260 30.300 -0.445 0.000 0.846 300 R HN 0.304 nan 8.270 nan 0.000 0.431 301 S N 0.460 116.019 115.700 -0.235 0.000 2.365 301 S HA -0.164 4.306 4.470 0.000 0.000 0.225 301 S C 1.678 176.169 174.600 -0.182 0.000 1.039 301 S CA 1.439 59.537 58.200 -0.169 0.000 1.033 301 S CB -0.215 62.910 63.200 -0.125 0.000 0.887 301 S HN 0.366 nan 8.310 nan 0.000 0.447 302 E N 0.827 120.889 120.200 -0.229 0.000 2.077 302 E HA -0.054 4.296 4.350 0.000 0.000 0.193 302 E C 2.301 178.744 176.600 -0.262 0.000 0.989 302 E CA 0.741 57.008 56.400 -0.222 0.000 0.800 302 E CB -0.230 29.337 29.700 -0.221 0.000 0.746 302 E HN 0.373 nan 8.360 nan 0.000 0.452 303 R N 0.263 120.518 120.500 -0.407 0.000 2.090 303 R HA 0.023 4.364 4.340 0.000 0.000 0.228 303 R C 2.553 178.736 176.300 -0.194 0.000 1.110 303 R CA 0.533 56.420 56.100 -0.355 0.000 0.973 303 R CB -0.185 29.796 30.300 -0.531 0.000 0.869 303 R HN 0.186 nan 8.270 nan 0.000 0.440 304 L N 0.233 121.350 121.223 -0.176 0.000 2.109 304 L HA -0.085 4.255 4.340 0.000 0.000 0.207 304 L C 1.049 177.866 176.870 -0.087 0.000 1.086 304 L CA 1.280 56.056 54.840 -0.106 0.000 0.760 304 L CB -0.177 41.826 42.059 -0.094 0.000 0.910 304 L HN 0.054 nan 8.230 nan 0.000 0.437 305 K N 0.000 120.340 120.400 -0.100 0.000 2.780 305 K HA 0.000 4.320 4.320 0.000 0.000 0.191 305 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 305 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543