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 2pgy_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVGXXXXXX XXXXXRMEMI SDFCERRFLS EVDYLVAVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 63 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 64 V N 2.232 122.139 119.914 -0.012 0.000 2.732 64 V HA 0.440 4.540 4.120 -0.033 0.000 0.297 64 V C 0.194 176.285 176.094 -0.004 0.000 1.060 64 V CA 0.250 62.547 62.300 -0.005 0.000 1.038 64 V CB 1.578 33.400 31.823 -0.002 0.000 1.003 64 V HN 0.477 nan 8.190 nan 0.000 0.481 65 S N 5.707 121.409 115.700 0.002 0.000 2.548 65 S HA 0.452 4.901 4.470 -0.033 0.000 0.277 65 S C -0.260 174.347 174.600 0.012 0.000 1.315 65 S CA -0.628 57.576 58.200 0.007 0.000 1.050 65 S CB 0.136 63.341 63.200 0.009 0.000 0.918 65 S HN 0.683 nan 8.310 nan 0.000 0.497 66 L N 5.888 127.122 121.223 0.018 0.000 2.452 66 L HA 0.370 4.690 4.340 -0.033 0.000 0.267 66 L C -1.335 175.554 176.870 0.033 0.000 1.188 66 L CA -1.572 53.286 54.840 0.030 0.000 0.821 66 L CB 0.010 42.096 42.059 0.045 0.000 1.102 66 L HN 0.614 nan 8.230 nan 0.000 0.470 67 P HA 0.127 nan 4.420 nan 0.000 0.277 67 P C -0.906 176.417 177.300 0.039 0.000 1.271 67 P CA -0.847 62.272 63.100 0.032 0.000 0.795 67 P CB 0.544 32.262 31.700 0.031 0.000 1.101 68 R N 0.991 121.506 120.500 0.025 0.000 2.538 68 R HA 0.247 4.567 4.340 -0.033 0.000 0.282 68 R C -0.484 175.834 176.300 0.029 0.000 1.009 68 R CA 0.473 56.583 56.100 0.015 0.000 1.063 68 R CB -0.174 30.125 30.300 -0.001 0.000 0.945 68 R HN 0.433 nan 8.270 nan 0.000 0.414 69 M N 3.951 123.568 119.600 0.028 0.000 2.501 69 M HA 0.337 4.797 4.480 -0.033 0.000 0.293 69 M C -1.293 174.962 176.300 -0.075 0.000 1.192 69 M CA -1.170 54.168 55.300 0.063 0.000 0.886 69 M CB 2.657 35.400 32.600 0.239 0.000 1.710 69 M HN 0.254 nan 8.290 nan 0.000 0.457 70 V N 2.894 122.784 119.914 -0.040 0.000 2.417 70 V HA 0.685 4.785 4.120 -0.033 0.000 0.291 70 V C -1.222 174.852 176.094 -0.033 0.000 1.024 70 V CA -0.513 61.699 62.300 -0.147 0.000 0.861 70 V CB 1.008 32.783 31.823 -0.080 0.000 0.985 70 V HN 0.839 nan 8.190 nan 0.000 0.436 71 Y N 3.261 123.564 120.300 0.004 0.000 2.656 71 Y HA 0.818 5.348 4.550 -0.033 0.000 0.334 71 Y C -3.007 172.892 175.900 -0.000 0.000 1.179 71 Y CA -3.214 54.887 58.100 0.002 0.000 1.050 71 Y CB 0.024 38.488 38.460 0.006 0.000 1.308 71 Y HN 0.442 nan 8.280 nan 0.000 0.456 72 P HA 0.105 nan 4.420 nan 0.000 0.268 72 P C -0.945 176.463 177.300 0.181 0.000 1.204 72 P CA -0.286 62.893 63.100 0.132 0.000 0.768 72 P CB 0.662 32.418 31.700 0.093 0.000 0.842 73 Q N 4.380 124.233 119.800 0.088 0.000 2.271 73 Q HA 0.098 4.418 4.340 -0.033 0.000 0.273 73 Q C -1.864 174.187 176.000 0.087 0.000 1.051 73 Q CA -1.567 54.289 55.803 0.087 0.000 0.901 73 Q CB 0.204 28.962 28.738 0.034 0.000 1.174 73 Q HN 0.316 nan 8.270 nan 0.000 0.385 74 P HA 0.069 nan 4.420 nan 0.000 0.271 74 P C -1.242 176.085 177.300 0.045 0.000 1.226 74 P CA 0.274 63.413 63.100 0.066 0.000 0.765 74 P CB 0.556 32.298 31.700 0.070 0.000 0.835 75 K N 2.834 123.251 120.400 0.030 0.000 2.265 75 K HA 0.183 4.483 4.320 -0.033 0.000 0.267 75 K C 1.044 177.655 176.600 0.017 0.000 0.994 75 K CA -0.851 55.449 56.287 0.021 0.000 0.860 75 K CB 2.214 34.723 32.500 0.014 0.000 1.099 75 K HN 0.082 nan 8.250 nan 0.000 0.448 76 V N 3.214 123.139 119.914 0.017 0.000 2.594 76 V HA -0.186 3.914 4.120 -0.033 0.000 0.253 76 V C 1.690 177.790 176.094 0.010 0.000 1.069 76 V CA 1.714 64.023 62.300 0.015 0.000 1.082 76 V CB -0.197 31.636 31.823 0.017 0.000 0.680 76 V HN 0.592 nan 8.190 nan 0.000 0.469 77 L N -0.827 120.401 121.223 0.008 0.000 2.607 77 L HA 0.149 4.469 4.340 -0.033 0.000 0.228 77 L C 0.343 177.213 176.870 0.001 0.000 1.123 77 L CA 0.246 55.088 54.840 0.004 0.000 0.890 77 L CB 0.074 42.135 42.059 0.004 0.000 1.103 77 L HN 0.219 nan 8.230 nan 0.000 0.468 78 T N 1.980 116.535 114.554 0.001 0.000 2.963 78 T HA 0.317 4.647 4.350 -0.033 0.000 0.343 78 T C -2.351 172.346 174.700 -0.006 0.000 1.146 78 T CA -1.156 60.942 62.100 -0.004 0.000 1.016 78 T CB 1.184 70.050 68.868 -0.004 0.000 1.046 78 T HN -0.086 nan 8.240 nan 0.000 0.496 79 P HA 0.209 nan 4.420 nan 0.000 0.271 79 P C 0.419 177.705 177.300 -0.023 0.000 1.216 79 P CA -0.396 62.696 63.100 -0.014 0.000 0.776 79 P CB 0.835 32.524 31.700 -0.019 0.000 0.881 80 C N 2.183 121.469 119.300 -0.024 0.000 2.500 80 C HA 0.046 4.486 4.460 -0.033 0.000 0.279 80 C C 1.175 176.133 174.990 -0.053 0.000 1.288 80 C CA 0.374 59.370 59.018 -0.035 0.000 1.710 80 C CB -0.638 27.081 27.740 -0.034 0.000 2.052 80 C HN 0.486 nan 8.230 nan 0.000 0.488 81 R N 1.419 121.881 120.500 -0.063 0.000 2.343 81 R HA 0.284 4.604 4.340 -0.033 0.000 0.320 81 R C 0.044 176.282 176.300 -0.103 0.000 0.956 81 R CA -0.035 56.000 56.100 -0.108 0.000 0.836 81 R CB 0.836 31.035 30.300 -0.168 0.000 1.151 81 R HN 0.489 nan 8.270 nan 0.000 0.450 82 K N 0.672 121.012 120.400 -0.100 0.000 2.355 82 K HA -0.002 4.298 4.320 -0.033 0.000 0.198 82 K C 0.500 177.040 176.600 -0.101 0.000 1.039 82 K CA 0.291 56.529 56.287 -0.081 0.000 1.075 82 K CB 0.637 33.103 32.500 -0.056 0.000 0.870 82 K HN 0.494 nan 8.250 nan 0.000 0.540 83 D N 0.640 120.952 120.400 -0.148 0.000 2.346 83 D HA -0.046 4.574 4.640 -0.033 0.000 0.206 83 D C 0.776 176.946 176.300 -0.216 0.000 1.001 83 D CA 0.245 54.151 54.000 -0.156 0.000 0.871 83 D CB 0.093 40.797 40.800 -0.159 0.000 0.943 83 D HN 0.025 nan 8.370 nan 0.000 0.518 84 V N -2.516 117.206 119.914 -0.320 0.000 3.078 84 V HA 0.519 4.619 4.120 -0.033 0.000 0.311 84 V C -0.739 175.212 176.094 -0.239 0.000 1.138 84 V CA -1.546 60.502 62.300 -0.420 0.000 1.007 84 V CB 2.083 33.203 31.823 -1.171 0.000 1.045 84 V HN -0.026 nan 8.190 nan 0.000 0.432 85 L N 3.212 124.409 121.223 -0.044 0.000 2.360 85 L HA 0.517 4.837 4.340 -0.033 0.000 0.276 85 L C 0.902 177.888 176.870 0.193 0.000 1.121 85 L CA 0.893 55.788 54.840 0.092 0.000 0.845 85 L CB 1.509 43.682 42.059 0.191 0.000 1.143 85 L HN 0.903 nan 8.230 nan 0.000 0.452 86 V N 3.349 123.344 119.914 0.135 0.000 3.528 86 V HA 0.408 4.508 4.120 -0.033 0.000 0.294 86 V C 0.104 176.280 176.094 0.136 0.000 1.404 86 V CA 0.104 62.532 62.300 0.213 0.000 1.065 86 V CB 0.418 32.328 31.823 0.144 0.000 0.904 86 V HN 0.462 nan 8.190 nan 0.000 0.435 87 V N 1.502 121.462 119.914 0.076 0.000 2.808 87 V HA 0.659 4.758 4.120 -0.033 0.000 0.308 87 V C 0.229 176.285 176.094 -0.064 0.000 1.099 87 V CA 0.466 62.763 62.300 -0.005 0.000 0.920 87 V CB 2.376 34.193 31.823 -0.010 0.000 1.014 87 V HN 0.678 nan 8.190 nan 0.000 0.425 88 T N 4.006 118.416 114.554 -0.239 0.000 2.828 88 T HA 0.400 4.730 4.350 -0.033 0.000 0.290 88 T C -1.801 172.652 174.700 -0.412 0.000 1.019 88 T CA -1.069 60.747 62.100 -0.473 0.000 1.031 88 T CB 1.234 69.292 68.868 -1.351 0.000 1.001 88 T HN 0.539 nan 8.240 nan 0.000 0.531 89 P HA 0.035 nan 4.420 nan 0.000 0.223 89 P C 0.496 177.869 177.300 0.123 0.000 1.144 89 P CA 0.816 63.915 63.100 -0.000 0.000 0.783 89 P CB -0.205 31.580 31.700 0.141 0.000 0.771 90 W N -1.851 119.506 121.300 0.095 0.000 3.239 90 W HA 0.510 5.147 4.660 -0.037 0.000 0.368 90 W C -0.244 176.326 176.519 0.084 0.000 1.154 90 W CA -0.484 56.908 57.345 0.078 0.000 1.860 90 W CB -0.825 28.680 29.460 0.074 0.000 1.094 90 W HN -0.324 nan 8.180 nan 0.000 0.643 91 L N 0.407 121.557 121.223 -0.123 0.000 3.938 91 L HA -0.217 4.103 4.340 -0.033 0.000 0.405 91 L C 0.461 177.298 176.870 -0.055 0.000 1.202 91 L CA 0.446 55.252 54.840 -0.056 0.000 0.920 91 L CB -2.229 39.855 42.059 0.041 0.000 2.054 91 L HN 0.360 nan 8.230 nan 0.000 0.815 92 A N -0.369 122.325 122.820 -0.211 0.000 2.290 92 A HA 0.782 5.082 4.320 -0.033 0.000 0.310 92 A C -2.169 175.363 177.584 -0.087 0.000 1.202 92 A CA -1.421 50.573 52.037 -0.072 0.000 0.837 92 A CB 0.565 19.583 19.000 0.029 0.000 1.139 92 A HN 0.013 nan 8.150 nan 0.000 0.509 93 P HA 0.159 nan 4.420 nan 0.000 0.265 93 P C -0.768 176.514 177.300 -0.031 0.000 1.193 93 P CA 0.452 63.548 63.100 -0.006 0.000 0.765 93 P CB 0.317 32.020 31.700 0.004 0.000 0.823 94 I N 2.690 123.265 120.570 0.008 0.000 2.321 94 I HA 0.169 4.319 4.170 -0.033 0.000 0.291 94 I C -0.080 176.019 176.117 -0.029 0.000 0.998 94 I CA -0.970 60.299 61.300 -0.053 0.000 1.227 94 I CB 1.274 39.302 38.000 0.046 0.000 1.368 94 I HN -0.022 nan 8.210 nan 0.000 0.466 95 V N 6.255 126.043 119.914 -0.210 0.000 2.389 95 V HA 0.185 4.285 4.120 -0.033 0.000 0.264 95 V C -0.654 175.418 176.094 -0.037 0.000 1.049 95 V CA -0.248 62.008 62.300 -0.073 0.000 0.932 95 V CB -0.361 31.312 31.823 -0.249 0.000 1.011 95 V HN 0.589 nan 8.190 nan 0.000 0.475 96 W N 1.843 123.271 121.300 0.214 0.000 2.864 96 W HA 0.576 5.208 4.660 -0.047 0.000 0.343 96 W C 0.103 176.725 176.519 0.171 0.000 1.109 96 W CA -0.958 56.483 57.345 0.161 0.000 1.192 96 W CB 1.214 30.709 29.460 0.058 0.000 1.426 96 W HN 0.431 nan 8.180 nan 0.000 0.529 97 E N 0.677 121.069 120.200 0.320 0.000 2.452 97 E HA 0.345 4.675 4.350 -0.033 0.000 0.261 97 E C 1.107 177.683 176.600 -0.040 0.000 0.987 97 E CA 1.993 58.416 56.400 0.039 0.000 0.926 97 E CB 0.433 30.154 29.700 0.036 0.000 0.934 97 E HN 0.702 nan 8.360 nan 0.000 0.452 98 G N 2.833 111.487 108.800 -0.243 0.000 2.195 98 G HA2 -0.333 3.607 3.960 -0.033 0.000 0.246 98 G HA3 -0.333 3.607 3.960 -0.033 0.000 0.246 98 G C 0.955 175.783 174.900 -0.121 0.000 0.984 98 G CA 0.956 45.950 45.100 -0.176 0.000 0.633 98 G HN 0.821 nan 8.290 nan 0.000 0.525 99 T N -1.471 113.052 114.554 -0.051 0.000 3.051 99 T HA 0.535 4.865 4.350 -0.033 0.000 0.255 99 T C 0.784 175.562 174.700 0.130 0.000 1.085 99 T CA 0.964 63.120 62.100 0.093 0.000 1.109 99 T CB -0.110 68.905 68.868 0.245 0.000 0.921 99 T HN 1.293 nan 8.240 nan 0.000 0.488 100 F N 0.081 120.041 119.950 0.015 0.000 2.561 100 F HA 0.733 5.239 4.527 -0.036 0.000 0.321 100 F C -0.660 175.112 175.800 -0.047 0.000 1.065 100 F CA -1.910 56.081 58.000 -0.015 0.000 0.934 100 F CB 1.025 40.022 39.000 -0.006 0.000 1.215 100 F HN -0.245 nan 8.300 nan 0.000 0.471 101 N N 2.947 121.704 118.700 0.096 0.000 2.527 101 N HA 0.144 4.864 4.740 -0.033 0.000 0.236 101 N C 0.575 176.158 175.510 0.120 0.000 0.999 101 N CA -0.291 52.752 53.050 -0.011 0.000 0.935 101 N CB 1.035 39.418 38.487 -0.174 0.000 1.132 101 N HN 0.908 nan 8.380 nan 0.000 0.511 102 I N 3.088 123.773 120.570 0.191 0.000 2.423 102 I HA -0.230 3.920 4.170 -0.033 0.000 0.254 102 I C 1.222 177.394 176.117 0.092 0.000 1.151 102 I CA 1.438 62.852 61.300 0.190 0.000 1.421 102 I CB 0.066 38.132 38.000 0.109 0.000 1.079 102 I HN 0.493 nan 8.210 nan 0.000 0.431 103 D N 0.100 120.523 120.400 0.037 0.000 2.144 103 D HA -0.117 4.503 4.640 -0.033 0.000 0.200 103 D C 2.347 178.669 176.300 0.038 0.000 0.978 103 D CA 1.435 55.458 54.000 0.038 0.000 0.833 103 D CB -0.136 40.682 40.800 0.030 0.000 0.961 103 D HN 0.394 nan 8.370 nan 0.000 0.470 104 I N 0.696 121.254 120.570 -0.020 0.000 2.202 104 I HA -0.223 3.927 4.170 -0.033 0.000 0.242 104 I C 2.448 178.598 176.117 0.056 0.000 1.091 104 I CA 0.744 62.030 61.300 -0.024 0.000 1.368 104 I CB -0.231 37.689 38.000 -0.134 0.000 1.058 104 I HN -0.052 nan 8.210 nan 0.000 0.410 105 L N 0.434 121.714 121.223 0.095 0.000 2.046 105 L HA -0.205 4.114 4.340 -0.033 0.000 0.208 105 L C 2.343 179.381 176.870 0.281 0.000 1.077 105 L CA 1.175 56.129 54.840 0.191 0.000 0.747 105 L CB -0.802 41.341 42.059 0.139 0.000 0.896 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 N N -0.175 118.652 118.700 0.211 0.000 2.120 106 N HA -0.173 4.547 4.740 -0.033 0.000 0.188 106 N C 1.789 177.449 175.510 0.250 0.000 1.024 106 N CA 1.079 54.298 53.050 0.282 0.000 0.852 106 N CB -0.124 38.488 38.487 0.208 0.000 1.003 106 N HN 0.330 nan 8.380 nan 0.000 0.424 107 E N 1.277 121.567 120.200 0.150 0.000 2.038 107 E HA -0.180 4.150 4.350 -0.033 0.000 0.195 107 E C 1.962 178.615 176.600 0.089 0.000 1.000 107 E CA 0.956 57.417 56.400 0.102 0.000 0.803 107 E CB -0.308 29.435 29.700 0.071 0.000 0.750 107 E HN 0.518 nan 8.360 nan 0.000 0.448 108 Q N -0.449 119.387 119.800 0.060 0.000 2.077 108 Q HA -0.172 4.148 4.340 -0.033 0.000 0.206 108 Q C 2.153 178.076 176.000 -0.127 0.000 0.989 108 Q CA 1.674 57.431 55.803 -0.078 0.000 0.853 108 Q CB -0.280 28.343 28.738 -0.192 0.000 0.907 108 Q HN 0.245 nan 8.270 nan 0.000 0.418 109 F N -0.084 119.900 119.950 0.057 0.000 2.293 109 F HA -0.054 4.453 4.527 -0.033 0.000 0.297 109 F C 2.405 178.292 175.800 0.147 0.000 1.089 109 F CA 0.532 58.574 58.000 0.069 0.000 1.377 109 F CB 0.055 39.022 39.000 -0.055 0.000 1.051 109 F HN -0.079 nan 8.300 nan 0.000 0.511 110 R N 0.538 121.241 120.500 0.338 0.000 2.081 110 R HA -0.073 4.247 4.340 -0.033 0.000 0.235 110 R C 2.228 178.591 176.300 0.106 0.000 1.131 110 R CA 1.028 57.240 56.100 0.188 0.000 0.960 110 R CB -1.195 29.149 30.300 0.074 0.000 0.856 110 R HN 0.339 nan 8.270 nan 0.000 0.436 111 L N 0.898 122.165 121.223 0.073 0.000 2.191 111 L HA -0.164 4.156 4.340 -0.033 0.000 0.212 111 L C 1.982 178.872 176.870 0.033 0.000 1.103 111 L CA 1.221 56.083 54.840 0.036 0.000 0.769 111 L CB -0.258 41.809 42.059 0.014 0.000 0.908 111 L HN 0.207 nan 8.230 nan 0.000 0.438 112 Q N -0.582 119.244 119.800 0.043 0.000 2.403 112 Q HA -0.013 4.307 4.340 -0.033 0.000 0.203 112 Q C 0.020 176.072 176.000 0.087 0.000 0.932 112 Q CA -0.053 55.778 55.803 0.047 0.000 0.945 112 Q CB 0.111 28.864 28.738 0.025 0.000 1.045 112 Q HN 0.402 nan 8.270 nan 0.000 0.511 113 N N 1.007 119.769 118.700 0.104 0.000 2.738 113 N HA -0.125 4.595 4.740 -0.033 0.000 0.249 113 N C -1.278 174.316 175.510 0.141 0.000 1.047 113 N CA 0.544 53.657 53.050 0.105 0.000 0.707 113 N CB -0.597 37.932 38.487 0.069 0.000 0.937 113 N HN 0.110 nan 8.380 nan 0.000 0.545 114 T N 0.827 115.507 114.554 0.210 0.000 2.870 114 T HA 0.208 4.538 4.350 -0.033 0.000 0.300 114 T C 0.451 175.264 174.700 0.188 0.000 0.989 114 T CA 0.128 62.376 62.100 0.245 0.000 1.139 114 T CB 0.896 69.984 68.868 0.365 0.000 0.920 114 T HN 0.107 nan 8.240 nan 0.000 0.537 115 T N 4.136 118.793 114.554 0.171 0.000 2.771 115 T HA 0.542 4.872 4.350 -0.033 0.000 0.281 115 T C -0.038 174.759 174.700 0.162 0.000 0.982 115 T CA -0.556 61.628 62.100 0.139 0.000 0.978 115 T CB 0.500 69.447 68.868 0.132 0.000 0.930 115 T HN 0.320 nan 8.240 nan 0.000 0.447 116 I N 2.630 123.263 120.570 0.105 0.000 2.339 116 I HA 0.495 4.645 4.170 -0.033 0.000 0.290 116 I C 0.907 177.107 176.117 0.139 0.000 0.994 116 I CA -0.288 61.081 61.300 0.114 0.000 1.191 116 I CB 1.477 39.457 38.000 -0.034 0.000 1.343 116 I HN 0.727 nan 8.210 nan 0.000 0.458 117 G N 6.008 114.917 108.800 0.182 0.000 2.356 117 G HA2 0.554 4.494 3.960 -0.033 0.000 0.298 117 G HA3 0.554 4.494 3.960 -0.033 0.000 0.298 117 G C -1.192 173.817 174.900 0.182 0.000 1.145 117 G CA -0.343 44.892 45.100 0.225 0.000 0.850 117 G HN 0.463 nan 8.290 nan 0.000 0.487 118 L N 2.830 124.162 121.223 0.181 0.000 2.319 118 L HA 0.623 4.943 4.340 -0.033 0.000 0.281 118 L C 0.517 177.522 176.870 0.225 0.000 1.005 118 L CA -0.571 54.353 54.840 0.139 0.000 0.828 118 L CB 1.731 43.799 42.059 0.016 0.000 1.227 118 L HN 0.567 nan 8.230 nan 0.000 0.415 119 T N 2.386 117.033 114.554 0.154 0.000 2.795 119 T HA 0.713 5.043 4.350 -0.033 0.000 0.282 119 T C -0.555 174.273 174.700 0.213 0.000 0.980 119 T CA -0.679 61.566 62.100 0.241 0.000 1.012 119 T CB 1.433 70.442 68.868 0.235 0.000 0.936 119 T HN 0.525 nan 8.240 nan 0.000 0.457 120 V N 3.917 123.954 119.914 0.205 0.000 2.888 120 V HA 0.677 4.777 4.120 -0.033 0.000 0.309 120 V C -1.798 174.354 176.094 0.096 0.000 1.114 120 V CA -1.174 61.183 62.300 0.095 0.000 0.940 120 V CB 1.911 33.611 31.823 -0.204 0.000 1.021 120 V HN 0.921 nan 8.190 nan 0.000 0.426 121 F N 4.827 124.770 119.950 -0.012 0.000 2.388 121 F HA 0.783 5.290 4.527 -0.033 0.000 0.358 121 F C 0.536 176.315 175.800 -0.036 0.000 1.122 121 F CA -0.407 57.607 58.000 0.024 0.000 1.056 121 F CB 1.934 40.912 39.000 -0.037 0.000 1.155 121 F HN 0.591 nan 8.300 nan 0.000 0.461 122 A N 6.072 128.958 122.820 0.110 0.000 2.483 122 A HA 0.735 5.035 4.320 -0.033 0.000 0.308 122 A C -1.016 176.659 177.584 0.152 0.000 1.291 122 A CA -0.444 51.667 52.037 0.122 0.000 0.774 122 A CB -0.034 19.007 19.000 0.070 0.000 1.134 122 A HN 0.506 nan 8.150 nan 0.000 0.471 123 I N 2.469 123.163 120.570 0.206 0.000 2.509 123 I HA 0.408 4.557 4.170 -0.033 0.000 0.293 123 I C 0.602 176.861 176.117 0.236 0.000 1.020 123 I CA -0.385 61.027 61.300 0.186 0.000 1.088 123 I CB 1.491 39.589 38.000 0.163 0.000 1.267 123 I HN 0.783 nan 8.210 nan 0.000 0.430 124 K N 3.624 124.115 120.400 0.151 0.000 1.699 124 K HA -0.264 4.036 4.320 -0.033 0.000 0.127 124 K C 1.092 177.753 176.600 0.101 0.000 1.157 124 K CA 1.099 57.457 56.287 0.118 0.000 0.341 124 K CB -0.962 31.613 32.500 0.126 0.000 0.645 124 K HN 0.470 nan 8.250 nan 0.000 0.848 125 K N 0.816 121.253 120.400 0.062 0.000 2.283 125 K HA -0.053 4.247 4.320 -0.033 0.000 0.202 125 K C 2.223 178.780 176.600 -0.072 0.000 1.048 125 K CA 1.440 57.690 56.287 -0.062 0.000 0.948 125 K CB -0.304 32.102 32.500 -0.157 0.000 0.742 125 K HN 0.391 nan 8.250 nan 0.000 0.458 126 Y N 0.841 121.223 120.300 0.137 0.000 2.574 126 Y HA -0.150 4.380 4.550 -0.034 0.000 0.294 126 Y C 2.041 178.061 175.900 0.200 0.000 1.142 126 Y CA 0.451 58.716 58.100 0.276 0.000 1.314 126 Y CB -0.425 38.169 38.460 0.223 0.000 0.991 126 Y HN -0.134 nan 8.280 nan 0.000 0.555 127 V N -2.772 117.253 119.914 0.185 0.000 2.867 127 V HA -0.197 3.903 4.120 -0.033 0.000 0.260 127 V C 2.205 178.313 176.094 0.023 0.000 1.099 127 V CA 1.360 63.717 62.300 0.094 0.000 1.122 127 V CB -1.311 30.540 31.823 0.047 0.000 0.708 127 V HN 0.308 nan 8.190 nan 0.000 0.490 128 A N -0.051 122.715 122.820 -0.090 0.000 2.067 128 A HA 0.056 4.356 4.320 -0.033 0.000 0.219 128 A C 1.827 179.246 177.584 -0.276 0.000 1.158 128 A CA 1.552 53.437 52.037 -0.254 0.000 0.661 128 A CB -0.822 17.912 19.000 -0.444 0.000 0.801 128 A HN 0.609 nan 8.150 nan 0.000 0.452 129 F N -0.782 119.193 119.950 0.043 0.000 2.789 129 F HA 0.194 4.702 4.527 -0.031 0.000 0.300 129 F C 1.709 177.574 175.800 0.108 0.000 1.132 129 F CA 0.071 58.117 58.000 0.075 0.000 1.404 129 F CB -0.079 38.982 39.000 0.102 0.000 1.114 129 F HN 0.092 nan 8.300 nan 0.000 0.584 130 L N 0.139 121.489 121.223 0.212 0.000 2.093 130 L HA -0.194 4.126 4.340 -0.033 0.000 0.208 130 L C 2.606 179.583 176.870 0.178 0.000 1.085 130 L CA 1.308 56.253 54.840 0.176 0.000 0.755 130 L CB -0.443 41.663 42.059 0.078 0.000 0.904 130 L HN 0.087 nan 8.230 nan 0.000 0.435 131 K N 0.448 120.915 120.400 0.113 0.000 2.002 131 K HA -0.245 4.055 4.320 -0.033 0.000 0.209 131 K C 2.182 178.849 176.600 0.112 0.000 1.048 131 K CA 1.660 57.994 56.287 0.079 0.000 0.930 131 K CB -0.155 32.369 32.500 0.040 0.000 0.714 131 K HN 0.088 nan 8.250 nan 0.000 0.438 132 L N 0.770 122.083 121.223 0.149 0.000 2.056 132 L HA -0.096 4.223 4.340 -0.033 0.000 0.207 132 L C 2.080 179.079 176.870 0.215 0.000 1.078 132 L CA 1.430 56.368 54.840 0.163 0.000 0.749 132 L CB -0.616 41.546 42.059 0.171 0.000 0.901 132 L HN 0.238 nan 8.230 nan 0.000 0.433 133 F N -0.044 119.992 119.950 0.144 0.000 2.043 133 F HA -0.297 4.209 4.527 -0.035 0.000 0.297 133 F C 2.082 177.981 175.800 0.165 0.000 1.121 133 F CA 2.292 60.398 58.000 0.177 0.000 1.199 133 F CB -0.410 38.677 39.000 0.145 0.000 0.968 133 F HN 0.030 nan 8.300 nan 0.000 0.478 134 L N -0.111 121.214 121.223 0.170 0.000 2.083 134 L HA -0.192 4.128 4.340 -0.033 0.000 0.209 134 L C 2.399 179.209 176.870 -0.100 0.000 1.083 134 L CA 1.596 56.380 54.840 -0.094 0.000 0.752 134 L CB -0.766 41.208 42.059 -0.142 0.000 0.899 134 L HN 0.242 nan 8.230 nan 0.000 0.433 135 E N -0.375 119.818 120.200 -0.012 0.000 2.107 135 E HA -0.172 4.158 4.350 -0.033 0.000 0.191 135 E C 2.199 178.807 176.600 0.013 0.000 0.982 135 E CA 1.765 58.164 56.400 -0.001 0.000 0.809 135 E CB -0.043 29.672 29.700 0.025 0.000 0.756 135 E HN 0.601 nan 8.360 nan 0.000 0.459 136 T N -0.852 113.744 114.554 0.070 0.000 2.904 136 T HA 0.041 4.371 4.350 -0.033 0.000 0.267 136 T C 2.112 176.858 174.700 0.077 0.000 1.059 136 T CA 0.825 63.027 62.100 0.169 0.000 1.137 136 T CB -0.092 68.961 68.868 0.307 0.000 0.879 136 T HN 0.116 nan 8.240 nan 0.000 0.467 137 A N 1.977 124.726 122.820 -0.118 0.000 1.902 137 A HA -0.100 4.200 4.320 -0.033 0.000 0.217 137 A C 2.443 179.920 177.584 -0.179 0.000 1.181 137 A CA 1.430 53.177 52.037 -0.484 0.000 0.623 137 A CB -0.578 18.152 19.000 -0.450 0.000 0.818 137 A HN 0.417 nan 8.150 nan 0.000 0.443 138 E N 0.121 120.285 120.200 -0.059 0.000 2.153 138 E HA -0.133 4.197 4.350 -0.033 0.000 0.194 138 E C 1.838 178.380 176.600 -0.096 0.000 0.988 138 E CA 0.868 57.257 56.400 -0.018 0.000 0.811 138 E CB -0.182 29.514 29.700 -0.007 0.000 0.746 138 E HN 0.512 nan 8.360 nan 0.000 0.466 139 K N -0.346 119.954 120.400 -0.168 0.000 2.167 139 K HA -0.051 4.249 4.320 -0.033 0.000 0.203 139 K C 1.442 177.753 176.600 -0.481 0.000 1.052 139 K CA 0.849 56.920 56.287 -0.360 0.000 0.956 139 K CB 0.201 32.390 32.500 -0.518 0.000 0.735 139 K HN 0.282 nan 8.250 nan 0.000 0.451 140 H N -2.765 116.252 119.070 -0.089 0.000 3.643 140 H HA 0.094 4.631 4.556 -0.032 0.000 0.256 140 H C -0.496 174.699 175.328 -0.223 0.000 1.107 140 H CA -0.376 55.618 56.048 -0.089 0.000 1.175 140 H CB 0.378 30.155 29.762 0.026 0.000 1.519 140 H HN -0.052 nan 8.280 nan 0.000 0.565 141 F N 3.670 123.346 119.950 -0.455 0.000 2.371 141 F HA 0.277 4.783 4.527 -0.034 0.000 0.363 141 F C 0.664 176.269 175.800 -0.325 0.000 1.122 141 F CA -0.648 57.014 58.000 -0.562 0.000 1.129 141 F CB 0.393 38.818 39.000 -0.958 0.000 1.173 141 F HN -0.038 nan 8.300 nan 0.000 0.489 142 M N 4.781 123.909 119.600 -0.787 0.000 2.393 142 M HA -0.184 4.276 4.480 -0.033 0.000 0.201 142 M C -0.565 175.618 176.300 -0.196 0.000 0.403 142 M CA 0.325 55.263 55.300 -0.605 0.000 0.471 142 M CB -2.857 29.205 32.600 -0.897 0.000 1.669 142 M HN 0.169 nan 8.290 nan 0.000 0.864 143 V N 0.508 120.350 119.914 -0.120 0.000 2.529 143 V HA 0.396 4.496 4.120 -0.033 0.000 0.292 143 V C 1.684 177.756 176.094 -0.037 0.000 1.028 143 V CA 1.598 63.864 62.300 -0.058 0.000 1.074 143 V CB 0.827 32.624 31.823 -0.043 0.000 0.958 143 V HN 0.947 nan 8.190 nan 0.000 0.481 144 G N 3.438 112.179 108.800 -0.097 0.000 2.213 144 G HA2 -0.164 3.776 3.960 -0.033 0.000 0.226 144 G HA3 -0.164 3.776 3.960 -0.033 0.000 0.226 144 G C 0.170 174.848 174.900 -0.369 0.000 0.992 144 G CA -0.058 44.912 45.100 -0.216 0.000 0.632 144 G HN 0.696 nan 8.290 nan 0.000 0.511 145 H N 0.375 119.389 119.070 -0.094 0.000 2.615 145 H HA 0.522 5.059 4.556 -0.033 0.000 0.346 145 H C 0.382 175.656 175.328 -0.090 0.000 1.200 145 H CA -0.625 55.369 56.048 -0.090 0.000 1.264 145 H CB 0.887 30.564 29.762 -0.142 0.000 1.699 145 H HN 0.228 nan 8.280 nan 0.000 0.567 146 R N 1.001 121.541 120.500 0.068 0.000 2.298 146 R HA 0.397 4.717 4.340 -0.033 0.000 0.310 146 R C -0.754 175.538 176.300 -0.014 0.000 1.068 146 R CA -0.463 55.645 56.100 0.013 0.000 0.957 146 R CB 0.724 31.044 30.300 0.033 0.000 1.003 146 R HN 0.128 nan 8.270 nan 0.000 0.454 147 V N 2.793 122.659 119.914 -0.080 0.000 2.656 147 V HA 0.231 4.331 4.120 -0.033 0.000 0.307 147 V C -0.744 175.234 176.094 -0.193 0.000 1.051 147 V CA -0.827 61.382 62.300 -0.152 0.000 0.893 147 V CB 1.880 33.543 31.823 -0.268 0.000 0.999 147 V HN 0.789 nan 8.190 nan 0.000 0.426 148 H N 3.437 122.348 119.070 -0.264 0.000 2.708 148 H HA 0.551 5.086 4.556 -0.034 0.000 0.320 148 H C -1.412 173.647 175.328 -0.447 0.000 0.991 148 H CA -0.567 55.279 56.048 -0.336 0.000 1.243 148 H CB 0.906 30.512 29.762 -0.259 0.000 1.446 148 H HN 0.625 nan 8.280 nan 0.000 0.502 149 Y N 3.892 124.175 120.300 -0.027 0.000 2.304 149 Y HA 0.166 4.696 4.550 -0.034 0.000 0.328 149 Y C -0.665 175.084 175.900 -0.252 0.000 1.123 149 Y CA -0.420 57.648 58.100 -0.054 0.000 1.218 149 Y CB 0.640 39.106 38.460 0.010 0.000 1.207 149 Y HN 0.556 nan 8.280 nan 0.000 0.495 150 Y N 1.570 121.977 120.300 0.179 0.000 2.338 150 Y HA 0.489 5.019 4.550 -0.034 0.000 0.328 150 Y C -0.693 175.087 175.900 -0.199 0.000 0.965 150 Y CA -1.134 56.924 58.100 -0.069 0.000 1.208 150 Y CB 1.189 39.599 38.460 -0.082 0.000 1.132 150 Y HN 0.251 nan 8.280 nan 0.000 0.469 151 V N 5.247 125.067 119.914 -0.157 0.000 2.333 151 V HA 0.274 4.374 4.120 -0.033 0.000 0.274 151 V C -0.496 175.375 176.094 -0.372 0.000 1.028 151 V CA -0.827 61.361 62.300 -0.186 0.000 0.851 151 V CB 0.033 31.797 31.823 -0.098 0.000 1.000 151 V HN 0.508 nan 8.190 nan 0.000 0.456 152 F N 3.338 123.094 119.950 -0.323 0.000 2.411 152 F HA 0.593 5.099 4.527 -0.033 0.000 0.355 152 F C 0.670 176.302 175.800 -0.280 0.000 1.117 152 F CA 0.156 57.892 58.000 -0.440 0.000 1.139 152 F CB 1.647 40.013 39.000 -1.056 0.000 1.120 152 F HN 0.451 nan 8.300 nan 0.000 0.493 153 T N 1.297 115.847 114.554 -0.006 0.000 2.894 153 T HA 0.213 4.543 4.350 -0.033 0.000 0.309 153 T C 0.058 174.774 174.700 0.026 0.000 1.208 153 T CA -0.755 61.357 62.100 0.019 0.000 1.016 153 T CB 1.170 70.038 68.868 0.000 0.000 1.192 153 T HN 0.611 nan 8.240 nan 0.000 0.491 154 D N 1.832 122.257 120.400 0.042 0.000 2.350 154 D HA 0.072 4.692 4.640 -0.033 0.000 0.213 154 D C 0.352 176.663 176.300 0.018 0.000 1.031 154 D CA 0.411 54.428 54.000 0.030 0.000 0.861 154 D CB 0.212 41.036 40.800 0.041 0.000 0.926 154 D HN 0.553 nan 8.370 nan 0.000 0.520 155 Q N 0.285 120.095 119.800 0.017 0.000 2.965 155 Q HA 0.292 4.612 4.340 -0.033 0.000 0.288 155 Q C -2.148 173.851 176.000 -0.002 0.000 0.974 155 Q CA -1.629 54.179 55.803 0.008 0.000 0.849 155 Q CB 2.006 30.751 28.738 0.012 0.000 1.280 155 Q HN -0.015 nan 8.270 nan 0.000 0.441 156 P HA -0.237 nan 4.420 nan 0.000 0.217 156 P C 0.899 178.188 177.300 -0.017 0.000 1.148 156 P CA 1.311 64.400 63.100 -0.019 0.000 0.828 156 P CB 0.348 32.035 31.700 -0.022 0.000 0.783 157 A N -0.543 122.270 122.820 -0.012 0.000 2.119 157 A HA 0.185 4.485 4.320 -0.033 0.000 0.216 157 A C 2.070 179.647 177.584 -0.012 0.000 1.152 157 A CA 1.239 53.268 52.037 -0.012 0.000 0.708 157 A CB -1.040 17.954 19.000 -0.010 0.000 0.805 157 A HN 0.197 nan 8.150 nan 0.000 0.460 158 A N -0.482 122.333 122.820 -0.010 0.000 2.251 158 A HA 0.435 4.735 4.320 -0.033 0.000 0.209 158 A C 0.609 178.187 177.584 -0.010 0.000 1.187 158 A CA -0.013 52.018 52.037 -0.010 0.000 0.823 158 A CB -0.318 18.678 19.000 -0.007 0.000 0.846 158 A HN 0.187 nan 8.150 nan 0.000 0.486 159 V N 3.660 123.567 119.914 -0.012 0.000 2.479 159 V HA 0.140 4.240 4.120 -0.033 0.000 0.281 159 V C -1.687 174.397 176.094 -0.017 0.000 1.031 159 V CA -1.249 61.042 62.300 -0.015 0.000 1.038 159 V CB 0.299 32.107 31.823 -0.025 0.000 0.981 159 V HN 0.432 nan 8.190 nan 0.000 0.478 160 P HA 0.142 nan 4.420 nan 0.000 0.272 160 P C -0.421 176.867 177.300 -0.021 0.000 1.223 160 P CA -0.617 62.475 63.100 -0.014 0.000 0.784 160 P CB 0.750 32.446 31.700 -0.006 0.000 0.923 161 R N 1.727 122.216 120.500 -0.019 0.000 2.272 161 R HA 0.361 4.681 4.340 -0.033 0.000 0.334 161 R C -0.931 175.356 176.300 -0.022 0.000 1.117 161 R CA -0.340 55.747 56.100 -0.021 0.000 0.966 161 R CB -0.150 30.140 30.300 -0.017 0.000 1.049 161 R HN 0.247 nan 8.270 nan 0.000 0.477 162 V N 3.751 123.646 119.914 -0.032 0.000 2.581 162 V HA 0.270 4.370 4.120 -0.033 0.000 0.303 162 V C 0.103 176.179 176.094 -0.029 0.000 1.041 162 V CA -0.706 61.574 62.300 -0.034 0.000 0.907 162 V CB 2.203 33.994 31.823 -0.054 0.000 0.994 162 V HN 0.738 nan 8.190 nan 0.000 0.442 163 T N 6.371 120.913 114.554 -0.020 0.000 2.780 163 T HA 0.535 4.865 4.350 -0.033 0.000 0.294 163 T C -0.232 174.464 174.700 -0.007 0.000 0.949 163 T CA -0.053 62.039 62.100 -0.013 0.000 1.074 163 T CB 0.178 69.039 68.868 -0.011 0.000 0.910 163 T HN 0.319 nan 8.240 nan 0.000 0.501 164 L N 2.460 123.684 121.223 0.003 0.000 2.325 164 L HA 0.595 4.915 4.340 -0.033 0.000 0.278 164 L C 1.292 178.170 176.870 0.013 0.000 1.023 164 L CA -1.170 53.686 54.840 0.027 0.000 0.811 164 L CB 1.235 43.328 42.059 0.056 0.000 1.249 164 L HN 0.713 nan 8.230 nan 0.000 0.431 165 G N 0.441 109.250 108.800 0.015 0.000 2.690 165 G HA2 0.088 4.028 3.960 -0.033 0.000 0.239 165 G HA3 0.088 4.028 3.960 -0.033 0.000 0.239 165 G C 0.103 174.997 174.900 -0.011 0.000 1.233 165 G CA -0.222 44.875 45.100 -0.004 0.000 0.847 165 G HN 0.539 nan 8.290 nan 0.000 0.588 166 T N -0.789 113.753 114.554 -0.020 0.000 2.946 166 T HA 0.383 4.713 4.350 -0.033 0.000 0.311 166 T C 1.647 176.327 174.700 -0.032 0.000 1.063 166 T CA 1.805 63.890 62.100 -0.025 0.000 1.139 166 T CB -0.066 68.786 68.868 -0.025 0.000 0.994 166 T HN 2.069 nan 8.240 nan 0.000 0.547 167 G N 3.878 112.657 108.800 -0.036 0.000 2.148 167 G HA2 -0.224 3.716 3.960 -0.033 0.000 0.254 167 G HA3 -0.224 3.716 3.960 -0.033 0.000 0.254 167 G C 0.098 174.964 174.900 -0.057 0.000 0.981 167 G CA 0.336 45.411 45.100 -0.042 0.000 0.670 167 G HN 0.844 nan 8.290 nan 0.000 0.528 168 R N 0.201 120.667 120.500 -0.057 0.000 2.599 168 R HA 0.642 4.962 4.340 -0.033 0.000 0.295 168 R C 0.117 176.372 176.300 -0.075 0.000 0.963 168 R CA -0.588 55.471 56.100 -0.068 0.000 0.883 168 R CB 1.519 31.817 30.300 -0.003 0.000 1.171 168 R HN 0.581 nan 8.270 nan 0.000 0.450 169 Q N 2.576 122.282 119.800 -0.157 0.000 2.501 169 Q HA 0.625 4.945 4.340 -0.033 0.000 0.288 169 Q C -1.682 174.238 176.000 -0.134 0.000 1.051 169 Q CA -1.094 54.584 55.803 -0.209 0.000 0.788 169 Q CB 2.383 30.879 28.738 -0.404 0.000 1.469 169 Q HN 0.498 nan 8.270 nan 0.000 0.416 170 L N 0.822 121.998 121.223 -0.078 0.000 2.409 170 L HA 0.624 4.944 4.340 -0.033 0.000 0.272 170 L C -1.567 175.301 176.870 -0.003 0.000 0.980 170 L CA -0.171 54.692 54.840 0.039 0.000 0.826 170 L CB 2.561 44.651 42.059 0.052 0.000 1.268 170 L HN 0.787 nan 8.230 nan 0.000 0.407 171 S N 3.325 119.041 115.700 0.027 0.000 2.473 171 S HA 0.613 5.063 4.470 -0.033 0.000 0.307 171 S C -0.737 173.838 174.600 -0.042 0.000 1.094 171 S CA -0.543 57.675 58.200 0.030 0.000 1.070 171 S CB 1.875 65.150 63.200 0.126 0.000 1.019 171 S HN 0.387 nan 8.310 nan 0.000 0.480 172 V N 4.885 124.764 119.914 -0.058 0.000 2.383 172 V HA 0.408 4.508 4.120 -0.033 0.000 0.275 172 V C -0.558 175.456 176.094 -0.133 0.000 1.036 172 V CA -0.449 61.790 62.300 -0.102 0.000 0.889 172 V CB 0.647 32.430 31.823 -0.066 0.000 0.985 172 V HN 0.686 nan 8.190 nan 0.000 0.459 173 L N 4.616 125.694 121.223 -0.241 0.000 2.319 173 L HA 0.521 4.841 4.340 -0.033 0.000 0.281 173 L C 0.214 177.014 176.870 -0.116 0.000 1.005 173 L CA -0.216 54.487 54.840 -0.229 0.000 0.828 173 L CB 1.699 43.472 42.059 -0.476 0.000 1.227 173 L HN 0.587 nan 8.230 nan 0.000 0.415 174 E N 2.584 122.750 120.200 -0.058 0.000 2.338 174 E HA 0.423 4.753 4.350 -0.033 0.000 0.272 174 E C -0.828 175.763 176.600 -0.015 0.000 1.029 174 E CA -0.463 55.920 56.400 -0.029 0.000 0.872 174 E CB 1.319 31.000 29.700 -0.031 0.000 1.015 174 E HN 0.430 nan 8.360 nan 0.000 0.417 175 V N 0.950 120.863 119.914 -0.002 0.000 2.960 175 V HA 0.803 4.903 4.120 -0.033 0.000 0.315 175 V C 0.457 176.535 176.094 -0.026 0.000 1.087 175 V CA -0.549 61.733 62.300 -0.029 0.000 0.982 175 V CB 1.426 33.255 31.823 0.009 0.000 1.039 175 V HN 0.717 nan 8.190 nan 0.000 0.437 189 M N 1.804 121.290 119.600 -0.191 0.000 2.132 189 M HA -0.027 4.433 4.480 -0.033 0.000 0.263 189 M C 1.975 178.148 176.300 -0.212 0.000 1.065 189 M CA 1.812 57.028 55.300 -0.139 0.000 1.122 189 M CB -0.932 31.605 32.600 -0.105 0.000 1.365 189 M HN 0.287 nan 8.290 nan 0.000 0.411 190 E N 0.422 120.397 120.200 -0.374 0.000 2.023 190 E HA -0.204 4.126 4.350 -0.033 0.000 0.196 190 E C 2.049 178.551 176.600 -0.163 0.000 1.003 190 E CA 1.484 57.550 56.400 -0.557 0.000 0.809 190 E CB 0.072 29.413 29.700 -0.598 0.000 0.755 190 E HN 0.243 nan 8.360 nan 0.000 0.449 191 M N 0.294 119.906 119.600 0.021 0.000 2.106 191 M HA -0.190 4.270 4.480 -0.033 0.000 0.259 191 M C 2.439 178.803 176.300 0.107 0.000 1.068 191 M CA 1.435 56.831 55.300 0.160 0.000 1.100 191 M CB -0.746 31.844 32.600 -0.017 0.000 1.351 191 M HN 0.312 nan 8.290 nan 0.000 0.404 192 I N -0.227 120.392 120.570 0.082 0.000 2.439 192 I HA -0.233 3.917 4.170 -0.033 0.000 0.251 192 I C 2.550 178.765 176.117 0.163 0.000 1.139 192 I CA 1.389 62.812 61.300 0.204 0.000 1.438 192 I CB -0.236 37.846 38.000 0.137 0.000 1.085 192 I HN 0.350 nan 8.210 nan 0.000 0.427 193 S N -0.910 114.803 115.700 0.020 0.000 2.412 193 S HA -0.051 4.399 4.470 -0.033 0.000 0.223 193 S C 1.688 176.244 174.600 -0.073 0.000 1.048 193 S CA 0.316 58.501 58.200 -0.026 0.000 0.954 193 S CB -0.094 63.063 63.200 -0.072 0.000 0.840 193 S HN 0.282 nan 8.310 nan 0.000 0.503 194 D N 0.977 121.274 120.400 -0.172 0.000 2.196 194 D HA 0.149 4.769 4.640 -0.033 0.000 0.228 194 D C 1.780 177.920 176.300 -0.267 0.000 1.028 194 D CA 0.843 54.653 54.000 -0.317 0.000 0.924 194 D CB -0.422 39.998 40.800 -0.633 0.000 1.025 194 D HN 0.323 nan 8.370 nan 0.000 0.438 195 F N 0.888 120.791 119.950 -0.078 0.000 2.091 195 F HA -0.170 4.337 4.527 -0.034 0.000 0.299 195 F C 2.537 178.259 175.800 -0.130 0.000 1.103 195 F CA 0.759 58.713 58.000 -0.077 0.000 1.228 195 F CB -0.597 38.374 39.000 -0.050 0.000 0.984 195 F HN 0.090 nan 8.300 nan 0.000 0.477 196 C N 0.068 119.366 119.300 -0.003 0.000 2.435 196 C HA 0.131 4.571 4.460 -0.033 0.000 0.326 196 C C 2.134 176.909 174.990 -0.359 0.000 1.328 196 C CA -0.762 58.036 59.018 -0.366 0.000 1.741 196 C CB -2.092 25.171 27.740 -0.795 0.000 1.998 196 C HN 0.450 nan 8.230 nan 0.000 0.585 197 E N 1.310 121.431 120.200 -0.131 0.000 2.007 197 E HA -0.227 4.103 4.350 -0.033 0.000 0.203 197 E C 2.274 178.836 176.600 -0.062 0.000 1.020 197 E CA 1.614 57.980 56.400 -0.056 0.000 0.845 197 E CB 0.055 29.721 29.700 -0.055 0.000 0.779 197 E HN 0.517 nan 8.360 nan 0.000 0.466 198 R N -0.049 120.405 120.500 -0.078 0.000 2.081 198 R HA -0.127 4.193 4.340 -0.033 0.000 0.235 198 R C 2.586 178.844 176.300 -0.069 0.000 1.131 198 R CA 1.479 57.546 56.100 -0.054 0.000 0.960 198 R CB -0.209 30.064 30.300 -0.045 0.000 0.856 198 R HN 0.098 nan 8.270 nan 0.000 0.436 199 R N 0.223 120.626 120.500 -0.162 0.000 2.082 199 R HA -0.153 4.167 4.340 -0.033 0.000 0.234 199 R C 2.057 178.298 176.300 -0.099 0.000 1.136 199 R CA 1.888 57.875 56.100 -0.188 0.000 0.935 199 R CB -0.378 29.706 30.300 -0.361 0.000 0.842 199 R HN 0.189 nan 8.270 nan 0.000 0.430 200 F N 0.311 120.194 119.950 -0.112 0.000 2.126 200 F HA -0.269 4.239 4.527 -0.032 0.000 0.299 200 F C 2.255 178.026 175.800 -0.049 0.000 1.096 200 F CA 0.011 57.935 58.000 -0.125 0.000 1.255 200 F CB -0.179 38.730 39.000 -0.152 0.000 0.997 200 F HN 0.129 nan 8.300 nan 0.000 0.479 201 L N 0.272 121.578 121.223 0.138 0.000 2.129 201 L HA -0.235 4.085 4.340 -0.033 0.000 0.212 201 L C 2.537 179.443 176.870 0.059 0.000 1.087 201 L CA 2.199 57.082 54.840 0.072 0.000 0.757 201 L CB -1.516 40.565 42.059 0.037 0.000 0.896 201 L HN 0.184 nan 8.230 nan 0.000 0.434 202 S N -2.513 113.225 115.700 0.064 0.000 2.470 202 S HA 0.023 4.473 4.470 -0.033 0.000 0.222 202 S C 1.601 176.257 174.600 0.093 0.000 1.024 202 S CA 0.038 58.276 58.200 0.062 0.000 0.931 202 S CB 0.023 63.251 63.200 0.047 0.000 0.791 202 S HN 0.470 nan 8.310 nan 0.000 0.513 203 E N 1.064 121.344 120.200 0.134 0.000 2.276 203 E HA 0.154 4.484 4.350 -0.033 0.000 0.193 203 E C 0.416 177.134 176.600 0.197 0.000 0.983 203 E CA 0.531 57.043 56.400 0.187 0.000 0.861 203 E CB 0.723 30.574 29.700 0.252 0.000 0.817 203 E HN 0.554 nan 8.360 nan 0.000 0.485 204 V N -1.935 118.081 119.914 0.170 0.000 3.040 204 V HA 0.304 4.404 4.120 -0.033 0.000 0.312 204 V C -0.130 176.002 176.094 0.065 0.000 1.115 204 V CA -0.888 61.500 62.300 0.146 0.000 0.998 204 V CB 2.175 34.108 31.823 0.182 0.000 1.042 204 V HN -0.185 nan 8.190 nan 0.000 0.433 205 D N -0.084 120.343 120.400 0.045 0.000 2.262 205 D HA 0.158 4.778 4.640 -0.033 0.000 0.212 205 D C -0.392 175.688 176.300 -0.366 0.000 0.964 205 D CA 1.675 55.594 54.000 -0.134 0.000 0.875 205 D CB 0.396 41.145 40.800 -0.085 0.000 0.996 205 D HN 0.652 nan 8.370 nan 0.000 0.497 206 Y N -0.261 120.073 120.300 0.057 0.000 2.545 206 Y HA 0.509 5.039 4.550 -0.033 0.000 0.348 206 Y C -0.246 175.665 175.900 0.018 0.000 1.002 206 Y CA -0.824 57.304 58.100 0.046 0.000 1.039 206 Y CB 2.365 40.858 38.460 0.057 0.000 1.271 206 Y HN -0.315 nan 8.280 nan 0.000 0.467 207 L N 2.830 124.144 121.223 0.151 0.000 2.386 207 L HA 0.771 5.091 4.340 -0.033 0.000 0.271 207 L C -1.400 175.489 176.870 0.032 0.000 0.993 207 L CA -1.069 53.769 54.840 -0.003 0.000 0.819 207 L CB 2.041 43.985 42.059 -0.190 0.000 1.294 207 L HN 0.390 nan 8.230 nan 0.000 0.414 208 V N 2.320 122.253 119.914 0.032 0.000 2.588 208 V HA 0.702 4.802 4.120 -0.033 0.000 0.304 208 V C -0.254 175.760 176.094 -0.135 0.000 1.042 208 V CA -0.585 61.745 62.300 0.049 0.000 0.877 208 V CB 1.834 33.834 31.823 0.295 0.000 0.996 208 V HN 0.808 nan 8.190 nan 0.000 0.425 209 A N 4.680 127.275 122.820 -0.375 0.000 2.304 209 A HA 0.930 5.230 4.320 -0.033 0.000 0.314 209 A C -0.578 176.797 177.584 -0.349 0.000 1.187 209 A CA -0.502 51.277 52.037 -0.430 0.000 0.810 209 A CB 1.481 19.980 19.000 -0.834 0.000 1.183 209 A HN 1.447 nan 8.150 nan 0.000 0.487 210 V N -0.616 119.194 119.914 -0.173 0.000 3.102 210 V HA 0.703 4.803 4.120 -0.033 0.000 0.312 210 V C -0.971 175.098 176.094 -0.041 0.000 1.135 210 V CA -1.133 61.103 62.300 -0.106 0.000 1.022 210 V CB 1.862 33.602 31.823 -0.138 0.000 1.056 210 V HN 0.644 nan 8.190 nan 0.000 0.436 211 D N 0.586 120.974 120.400 -0.021 0.000 2.313 211 D HA 0.376 4.996 4.640 -0.033 0.000 0.247 211 D C 0.693 176.881 176.300 -0.186 0.000 1.094 211 D CA -0.095 53.837 54.000 -0.113 0.000 0.925 211 D CB 2.175 42.894 40.800 -0.135 0.000 1.188 211 D HN 0.452 nan 8.370 nan 0.000 0.430 212 V N 1.267 120.999 119.914 -0.302 0.000 2.788 212 V HA -0.128 3.972 4.120 -0.033 0.000 0.251 212 V C 0.427 176.401 176.094 -0.201 0.000 1.068 212 V CA 0.991 63.030 62.300 -0.436 0.000 1.090 212 V CB -0.259 31.390 31.823 -0.289 0.000 0.710 212 V HN 0.509 nan 8.190 nan 0.000 0.467 213 D N 0.855 121.042 120.400 -0.355 0.000 2.982 213 D HA 0.133 4.753 4.640 -0.033 0.000 0.238 213 D C 0.076 176.121 176.300 -0.426 0.000 1.168 213 D CA 0.199 53.746 54.000 -0.755 0.000 0.947 213 D CB -0.157 39.970 40.800 -1.122 0.000 1.147 213 D HN 0.282 nan 8.370 nan 0.000 0.450 214 M N 0.527 120.009 119.600 -0.196 0.000 2.618 214 M HA 0.388 4.848 4.480 -0.033 0.000 0.281 214 M C -0.575 175.644 176.300 -0.135 0.000 1.267 214 M CA -0.563 54.522 55.300 -0.359 0.000 0.845 214 M CB 2.636 34.730 32.600 -0.844 0.000 1.732 214 M HN 0.195 nan 8.290 nan 0.000 0.461 215 E N 0.451 120.479 120.200 -0.286 0.000 2.340 215 E HA 0.668 4.998 4.350 -0.033 0.000 0.273 215 E C -1.751 174.797 176.600 -0.087 0.000 0.891 215 E CA -0.686 55.674 56.400 -0.066 0.000 0.757 215 E CB 1.847 31.574 29.700 0.044 0.000 1.231 215 E HN 0.337 nan 8.360 nan 0.000 0.439 216 F N 1.548 121.606 119.950 0.181 0.000 2.427 216 F HA 0.347 4.855 4.527 -0.032 0.000 0.352 216 F C 1.601 177.402 175.800 0.001 0.000 1.100 216 F CA -0.304 57.805 58.000 0.182 0.000 1.191 216 F CB 0.989 40.086 39.000 0.161 0.000 1.128 216 F HN 0.441 nan 8.300 nan 0.000 0.533 217 R N 0.343 120.826 120.500 -0.028 0.000 2.369 217 R HA 0.152 4.472 4.340 -0.033 0.000 0.210 217 R C -0.288 175.704 176.300 -0.512 0.000 0.881 217 R CA 0.158 56.142 56.100 -0.194 0.000 1.031 217 R CB 0.491 30.734 30.300 -0.095 0.000 1.184 217 R HN 0.591 nan 8.270 nan 0.000 0.581 218 D N -0.968 119.137 120.400 -0.493 0.000 2.752 218 D HA 0.049 4.669 4.640 -0.033 0.000 0.313 218 D C -1.326 174.918 176.300 -0.093 0.000 1.225 218 D CA -0.773 53.020 54.000 -0.344 0.000 0.976 218 D CB 1.220 41.965 40.800 -0.092 0.000 1.443 218 D HN -0.048 nan 8.370 nan 0.000 0.515 219 H N -0.117 118.975 119.070 0.037 0.000 3.157 219 H HA 0.296 4.832 4.556 -0.034 0.000 0.299 219 H C -0.887 174.508 175.328 0.112 0.000 0.961 219 H CA 0.681 56.804 56.048 0.125 0.000 1.428 219 H CB 0.185 30.025 29.762 0.130 0.000 1.459 219 H HN -0.107 nan 8.280 nan 0.000 0.566 220 V N 6.297 126.008 119.914 -0.338 0.000 2.409 220 V HA 0.531 4.631 4.120 -0.033 0.000 0.290 220 V C 0.718 176.455 176.094 -0.596 0.000 1.017 220 V CA 0.197 62.378 62.300 -0.199 0.000 0.841 220 V CB 1.183 33.203 31.823 0.327 0.000 1.003 220 V HN 1.043 nan 8.190 nan 0.000 0.426 221 G N 2.227 110.614 108.800 -0.688 0.000 3.243 221 G HA2 0.506 4.446 3.960 -0.033 0.000 0.248 221 G HA3 0.506 4.446 3.960 -0.033 0.000 0.248 221 G C 0.828 175.389 174.900 -0.565 0.000 1.267 221 G CA 0.241 44.977 45.100 -0.607 0.000 0.906 221 G HN 0.814 nan 8.290 nan 0.000 0.592 222 V N -0.338 119.209 119.914 -0.611 0.000 3.078 222 V HA -0.007 4.093 4.120 -0.033 0.000 0.265 222 V C 2.244 177.835 176.094 -0.839 0.000 1.122 222 V CA 2.238 63.971 62.300 -0.945 0.000 1.141 222 V CB -0.545 30.543 31.823 -1.225 0.000 0.735 222 V HN 0.741 nan 8.190 nan 0.000 0.498 223 E N 2.929 122.762 120.200 -0.612 0.000 2.209 223 E HA -0.278 4.052 4.350 -0.033 0.000 0.196 223 E C 2.049 178.253 176.600 -0.660 0.000 0.993 223 E CA 2.297 58.296 56.400 -0.667 0.000 0.819 223 E CB -0.727 28.261 29.700 -1.186 0.000 0.745 223 E HN 0.875 nan 8.360 nan 0.000 0.477 224 I N -1.206 118.919 120.570 -0.741 0.000 2.928 224 I HA 0.100 4.250 4.170 -0.033 0.000 0.266 224 I C 0.864 176.486 176.117 -0.825 0.000 1.234 224 I CA -0.047 60.702 61.300 -0.919 0.000 1.483 224 I CB -0.113 37.232 38.000 -1.092 0.000 1.097 224 I HN -0.137 nan 8.210 nan 0.000 0.455 225 L N 1.857 122.647 121.223 -0.722 0.000 2.349 225 L HA 0.473 4.793 4.340 -0.033 0.000 0.275 225 L C 0.155 176.862 176.870 -0.271 0.000 1.115 225 L CA 0.143 54.578 54.840 -0.675 0.000 0.820 225 L CB 1.170 42.478 42.059 -1.253 0.000 1.135 225 L HN 0.197 nan 8.230 nan 0.000 0.445 226 T N 1.974 116.528 114.554 -0.001 0.000 2.774 226 T HA 0.219 4.549 4.350 -0.033 0.000 0.325 226 T C -2.344 172.585 174.700 0.382 0.000 1.753 226 T CA -0.684 61.550 62.100 0.222 0.000 1.024 226 T CB 1.565 70.517 68.868 0.139 0.000 1.628 226 T HN 0.202 nan 8.240 nan 0.000 0.497 227 P HA 0.087 nan 4.420 nan 0.000 0.216 227 P C -0.213 177.204 177.300 0.196 0.000 1.153 227 P CA 0.799 64.041 63.100 0.237 0.000 0.858 227 P CB 0.188 31.983 31.700 0.160 0.000 0.789 228 L N -1.396 119.941 121.223 0.189 0.000 2.543 228 L HA 0.489 4.809 4.340 -0.033 0.000 0.265 228 L C -1.418 175.548 176.870 0.160 0.000 0.945 228 L CA -1.183 53.724 54.840 0.112 0.000 0.869 228 L CB 1.058 43.169 42.059 0.086 0.000 1.294 228 L HN -0.153 nan 8.230 nan 0.000 0.405 229 F N 2.351 122.317 119.950 0.026 0.000 2.588 229 F HA 1.024 5.529 4.527 -0.036 0.000 0.314 229 F C 0.051 175.807 175.800 -0.075 0.000 1.069 229 F CA -0.584 57.389 58.000 -0.045 0.000 0.931 229 F CB 1.588 40.513 39.000 -0.124 0.000 1.260 229 F HN 0.596 nan 8.300 nan 0.000 0.465 230 G N 0.211 109.040 108.800 0.048 0.000 2.644 230 G HA2 0.620 4.560 3.960 -0.033 0.000 0.307 230 G HA3 0.620 4.560 3.960 -0.033 0.000 0.307 230 G C -1.697 173.301 174.900 0.163 0.000 1.250 230 G CA -1.093 43.982 45.100 -0.040 0.000 0.996 230 G HN 0.765 nan 8.290 nan 0.000 0.489 231 T N 0.912 115.587 114.554 0.202 0.000 2.824 231 T HA 0.417 4.747 4.350 -0.033 0.000 0.282 231 T C 0.123 174.932 174.700 0.182 0.000 0.993 231 T CA -0.349 61.805 62.100 0.091 0.000 0.967 231 T CB 1.367 70.234 68.868 -0.003 0.000 0.960 231 T HN 0.322 nan 8.240 nan 0.000 0.441 232 L N 3.723 124.973 121.223 0.045 0.000 2.462 232 L HA 0.143 4.463 4.340 -0.033 0.000 0.272 232 L C 1.067 178.043 176.870 0.175 0.000 1.166 232 L CA -0.529 54.343 54.840 0.053 0.000 0.880 232 L CB 0.103 42.135 42.059 -0.046 0.000 1.142 232 L HN 0.621 nan 8.230 nan 0.000 0.473 233 H N 7.154 126.326 119.070 0.170 0.000 3.046 233 H HA 0.028 4.564 4.556 -0.032 0.000 0.303 233 H C -1.590 173.899 175.328 0.268 0.000 1.002 233 H CA -1.563 54.633 56.048 0.247 0.000 1.460 233 H CB 1.329 31.352 29.762 0.435 0.000 1.493 233 H HN 0.396 nan 8.280 nan 0.000 0.559 234 P HA -0.100 nan 4.420 nan 0.000 0.222 234 P C 1.201 178.673 177.300 0.288 0.000 1.147 234 P CA 0.813 64.075 63.100 0.269 0.000 0.790 234 P CB 0.395 31.970 31.700 -0.208 0.000 0.780 235 S N -1.533 114.312 115.700 0.241 0.000 2.489 235 S HA 0.078 4.528 4.470 -0.033 0.000 0.228 235 S C 1.024 175.281 174.600 -0.571 0.000 0.995 235 S CA 0.735 58.746 58.200 -0.314 0.000 0.934 235 S CB -0.584 62.171 63.200 -0.741 0.000 0.771 235 S HN 0.188 nan 8.310 nan 0.000 0.522 236 F N -0.587 119.423 119.950 0.100 0.000 2.746 236 F HA 0.243 4.746 4.527 -0.039 0.000 0.320 236 F C 1.375 177.251 175.800 0.126 0.000 1.097 236 F CA -0.960 57.044 58.000 0.006 0.000 1.195 236 F CB -0.080 38.782 39.000 -0.229 0.000 1.056 236 F HN 0.251 nan 8.300 nan 0.000 0.562 237 Y N -0.840 119.635 120.300 0.291 0.000 2.352 237 Y HA 0.148 4.730 4.550 0.054 0.000 0.292 237 Y C 1.888 177.981 175.900 0.322 0.000 1.136 237 Y CA 1.207 59.490 58.100 0.305 0.000 1.227 237 Y CB -1.065 37.570 38.460 0.291 0.000 0.991 237 Y HN -0.027 nan 8.280 nan 0.000 0.545 238 G N 0.003 108.585 108.800 -0.364 0.000 3.088 238 G HA2 0.170 4.110 3.960 -0.033 0.000 0.217 238 G HA3 0.170 4.110 3.960 -0.033 0.000 0.217 238 G C 0.001 174.908 174.900 0.011 0.000 1.159 238 G CA -0.029 44.956 45.100 -0.191 0.000 0.760 238 G HN 0.300 nan 8.290 nan 0.000 0.550 239 S N -0.042 115.751 115.700 0.155 0.000 2.672 239 S HA 0.557 5.007 4.470 -0.033 0.000 0.276 239 S C 0.372 175.051 174.600 0.133 0.000 1.207 239 S CA -0.457 57.858 58.200 0.192 0.000 1.002 239 S CB 1.635 65.052 63.200 0.362 0.000 0.998 239 S HN 0.158 nan 8.310 nan 0.000 0.542 240 S N 0.638 116.300 115.700 -0.063 0.000 2.617 240 S HA 0.146 4.596 4.470 -0.033 0.000 0.269 240 S C 1.552 175.712 174.600 -0.734 0.000 1.292 240 S CA -0.781 57.267 58.200 -0.253 0.000 1.010 240 S CB 0.699 63.800 63.200 -0.166 0.000 0.944 240 S HN 0.719 nan 8.310 nan 0.000 0.536 241 R N 1.280 121.249 120.500 -0.884 0.000 2.148 241 R HA -0.045 4.274 4.340 -0.033 0.000 0.227 241 R C 1.038 176.864 176.300 -0.791 0.000 1.103 241 R CA 1.232 56.505 56.100 -1.379 0.000 0.983 241 R CB -0.329 29.607 30.300 -0.606 0.000 0.874 241 R HN 0.427 nan 8.270 nan 0.000 0.451 242 E N 1.571 121.514 120.200 -0.428 0.000 2.153 242 E HA -0.094 4.236 4.350 -0.033 0.000 0.194 242 E C 1.979 178.460 176.600 -0.199 0.000 0.988 242 E CA 1.564 57.827 56.400 -0.228 0.000 0.811 242 E CB -0.174 29.444 29.700 -0.138 0.000 0.746 242 E HN 0.531 nan 8.360 nan 0.000 0.466 243 A N 0.279 122.964 122.820 -0.226 0.000 2.119 243 A HA 0.030 4.330 4.320 -0.033 0.000 0.216 243 A C 0.578 178.127 177.584 -0.058 0.000 1.152 243 A CA -0.040 51.958 52.037 -0.065 0.000 0.708 243 A CB -0.438 18.590 19.000 0.047 0.000 0.805 243 A HN 0.179 nan 8.150 nan 0.000 0.460 244 F N 1.012 120.693 119.950 -0.448 0.000 2.563 244 F HA 0.083 4.575 4.527 -0.057 0.000 0.363 244 F C 1.438 176.688 175.800 -0.917 0.000 1.123 244 F CA 0.296 57.675 58.000 -1.034 0.000 1.307 244 F CB 0.690 38.945 39.000 -1.242 0.000 1.115 244 F HN 0.141 nan 8.300 nan 0.000 0.592 245 T N 0.650 114.573 114.554 -1.053 0.000 3.341 245 T HA 0.226 4.556 4.350 -0.033 0.000 0.234 245 T C -0.195 174.513 174.700 0.014 0.000 0.890 245 T CA -0.406 61.450 62.100 -0.407 0.000 0.952 245 T CB -1.118 67.589 68.868 -0.268 0.000 1.146 245 T HN 0.354 nan 8.240 nan 0.000 0.591 246 Y N 0.857 121.221 120.300 0.108 0.000 2.385 246 Y HA 0.223 4.761 4.550 -0.020 0.000 0.346 246 Y C 1.184 177.169 175.900 0.141 0.000 1.270 246 Y CA -1.253 56.966 58.100 0.199 0.000 1.472 246 Y CB 0.464 39.001 38.460 0.129 0.000 1.354 246 Y HN 0.234 nan 8.280 nan 0.000 0.611 247 E N 1.486 121.858 120.200 0.286 0.000 2.351 247 E HA -0.010 4.320 4.350 -0.033 0.000 0.266 247 E C 0.004 176.745 176.600 0.235 0.000 1.031 247 E CA 0.065 56.571 56.400 0.176 0.000 0.911 247 E CB 0.443 30.187 29.700 0.074 0.000 0.986 247 E HN 0.374 nan 8.360 nan 0.000 0.446 248 R N 3.716 124.357 120.500 0.235 0.000 2.362 248 R HA 0.180 4.500 4.340 -0.033 0.000 0.227 248 R C -0.030 176.455 176.300 0.308 0.000 0.905 248 R CA 0.010 56.302 56.100 0.319 0.000 1.067 248 R CB 0.076 30.494 30.300 0.196 0.000 1.078 248 R HN 0.361 nan 8.270 nan 0.000 0.516 249 R N 1.624 122.215 120.500 0.152 0.000 2.216 249 R HA 0.167 4.487 4.340 -0.033 0.000 0.332 249 R C -1.713 174.430 176.300 -0.262 0.000 1.056 249 R CA -1.642 54.428 56.100 -0.050 0.000 0.901 249 R CB 0.779 31.060 30.300 -0.032 0.000 1.039 249 R HN -0.171 nan 8.270 nan 0.000 0.456 250 P HA -0.151 nan 4.420 nan 0.000 0.223 250 P C 0.334 177.415 177.300 -0.365 0.000 1.144 250 P CA 1.028 63.528 63.100 -0.999 0.000 0.783 250 P CB 0.370 31.593 31.700 -0.794 0.000 0.771 251 Q N -1.335 118.343 119.800 -0.203 0.000 2.432 251 Q HA 0.059 4.379 4.340 -0.033 0.000 0.205 251 Q C 0.954 176.936 176.000 -0.031 0.000 0.945 251 Q CA 0.396 56.143 55.803 -0.093 0.000 0.924 251 Q CB -0.326 28.371 28.738 -0.069 0.000 1.016 251 Q HN 0.087 nan 8.270 nan 0.000 0.503 252 S N -0.064 115.631 115.700 -0.009 0.000 2.562 252 S HA 0.065 4.515 4.470 -0.033 0.000 0.275 252 S C 0.933 175.581 174.600 0.079 0.000 1.281 252 S CA -0.632 57.595 58.200 0.045 0.000 1.045 252 S CB 0.781 64.005 63.200 0.040 0.000 0.962 252 S HN 0.113 nan 8.310 nan 0.000 0.503 253 Q N 2.884 122.745 119.800 0.102 0.000 2.234 253 Q HA -0.107 4.213 4.340 -0.033 0.000 0.206 253 Q C 1.953 177.991 176.000 0.064 0.000 0.980 253 Q CA 1.654 57.526 55.803 0.116 0.000 0.869 253 Q CB -0.715 28.131 28.738 0.180 0.000 0.912 253 Q HN 0.816 nan 8.270 nan 0.000 0.436 254 A N -0.073 122.704 122.820 -0.072 0.000 2.238 254 A HA -0.049 4.251 4.320 -0.033 0.000 0.208 254 A C 0.396 177.945 177.584 -0.059 0.000 1.177 254 A CA -0.421 51.490 52.037 -0.211 0.000 0.804 254 A CB -0.572 18.072 19.000 -0.593 0.000 0.823 254 A HN 0.295 nan 8.150 nan 0.000 0.482 255 Y N 0.842 121.089 120.300 -0.088 0.000 2.721 255 Y HA 0.310 4.841 4.550 -0.032 0.000 0.329 255 Y C -0.315 175.538 175.900 -0.079 0.000 1.211 255 Y CA -0.224 57.843 58.100 -0.056 0.000 1.512 255 Y CB -0.083 38.357 38.460 -0.033 0.000 1.249 255 Y HN 0.208 nan 8.280 nan 0.000 0.549 256 I N 9.745 129.932 120.570 -0.638 0.000 2.439 256 I HA 0.310 4.460 4.170 -0.033 0.000 0.285 256 I C -2.285 173.381 176.117 -0.752 0.000 1.021 256 I CA -2.311 58.573 61.300 -0.694 0.000 1.091 256 I CB 1.841 39.465 38.000 -0.626 0.000 1.242 256 I HN 0.525 nan 8.210 nan 0.000 0.439 257 P HA 0.053 nan 4.420 nan 0.000 0.270 257 P C 0.406 177.641 177.300 -0.108 0.000 1.227 257 P CA -0.343 62.548 63.100 -0.347 0.000 0.788 257 P CB 0.690 32.274 31.700 -0.192 0.000 0.926 258 K N 1.268 121.659 120.400 -0.015 0.000 2.283 258 K HA -0.120 4.180 4.320 -0.033 0.000 0.202 258 K C 0.744 177.333 176.600 -0.018 0.000 1.048 258 K CA 1.484 57.774 56.287 0.004 0.000 0.948 258 K CB -0.491 32.013 32.500 0.007 0.000 0.742 258 K HN 0.598 nan 8.250 nan 0.000 0.458 259 D N -0.190 120.194 120.400 -0.027 0.000 2.340 259 D HA 0.017 4.637 4.640 -0.033 0.000 0.217 259 D C 0.083 176.363 176.300 -0.032 0.000 1.081 259 D CA 0.011 53.992 54.000 -0.032 0.000 0.842 259 D CB 0.018 40.803 40.800 -0.026 0.000 0.934 259 D HN 0.081 nan 8.370 nan 0.000 0.511 260 E N -0.175 120.005 120.200 -0.033 0.000 2.222 260 E HA 0.621 4.951 4.350 -0.033 0.000 0.267 260 E C -0.162 176.472 176.600 0.057 0.000 0.963 260 E CA -0.981 55.396 56.400 -0.038 0.000 0.837 260 E CB 1.862 31.492 29.700 -0.118 0.000 1.183 260 E HN 0.217 nan 8.360 nan 0.000 0.403 261 G N 1.794 110.629 108.800 0.059 0.000 2.931 261 G HA2 -0.094 3.846 3.960 -0.033 0.000 0.675 261 G HA3 -0.094 3.846 3.960 -0.033 0.000 0.675 261 G C -0.471 174.540 174.900 0.185 0.000 1.339 261 G CA -0.707 44.529 45.100 0.227 0.000 0.866 261 G HN 0.532 nan 8.290 nan 0.000 0.616 262 D N 0.323 120.799 120.400 0.127 0.000 2.290 262 D HA 0.221 4.841 4.640 -0.033 0.000 0.224 262 D C 0.659 176.770 176.300 -0.316 0.000 0.967 262 D CA 1.269 55.170 54.000 -0.164 0.000 0.893 262 D CB 0.402 41.126 40.800 -0.127 0.000 1.037 262 D HN 0.346 nan 8.370 nan 0.000 0.477 263 F N -1.132 118.923 119.950 0.174 0.000 2.626 263 F HA 0.303 4.803 4.527 -0.046 0.000 0.311 263 F C -0.943 174.499 175.800 -0.597 0.000 1.088 263 F CA -1.389 56.468 58.000 -0.238 0.000 0.949 263 F CB 1.952 40.604 39.000 -0.580 0.000 1.322 263 F HN -0.279 nan 8.300 nan 0.000 0.461 264 Y N 2.255 122.000 120.300 -0.925 0.000 2.404 264 Y HA 0.432 4.965 4.550 -0.028 0.000 0.344 264 Y C -1.179 174.513 175.900 -0.347 0.000 0.970 264 Y CA -0.912 56.711 58.100 -0.796 0.000 1.180 264 Y CB 0.228 37.893 38.460 -1.325 0.000 1.138 264 Y HN 0.367 nan 8.280 nan 0.000 0.510 265 Y N 5.967 126.054 120.300 -0.356 0.000 2.310 265 Y HA 0.318 4.854 4.550 -0.022 0.000 0.326 265 Y C 0.352 176.138 175.900 -0.191 0.000 1.151 265 Y CA -0.818 57.193 58.100 -0.148 0.000 1.195 265 Y CB 1.140 39.553 38.460 -0.078 0.000 1.210 265 Y HN 0.545 nan 8.280 nan 0.000 0.483 266 M N 1.793 121.504 119.600 0.185 0.000 2.249 266 M HA 0.340 4.800 4.480 -0.033 0.000 0.351 266 M C 1.158 177.563 176.300 0.174 0.000 1.180 266 M CA 0.126 55.523 55.300 0.162 0.000 1.127 266 M CB 1.029 33.653 32.600 0.041 0.000 1.546 266 M HN 0.954 nan 8.290 nan 0.000 0.461 267 G N 2.060 110.954 108.800 0.156 0.000 2.744 267 G HA2 0.045 3.985 3.960 -0.033 0.000 0.211 267 G HA3 0.045 3.985 3.960 -0.033 0.000 0.211 267 G C 0.867 175.952 174.900 0.308 0.000 1.143 267 G CA 0.611 45.833 45.100 0.203 0.000 0.788 267 G HN 0.843 nan 8.290 nan 0.000 0.534 268 A N -0.388 122.571 122.820 0.232 0.000 2.259 268 A HA 0.571 4.871 4.320 -0.033 0.000 0.208 268 A C 0.131 177.895 177.584 0.301 0.000 1.201 268 A CA -0.144 52.010 52.037 0.194 0.000 0.824 268 A CB -0.278 18.776 19.000 0.090 0.000 0.838 268 A HN 0.417 nan 8.150 nan 0.000 0.485 269 F N 0.318 120.388 119.950 0.201 0.000 3.306 269 F HA 0.434 4.941 4.527 -0.033 0.000 0.370 269 F C -1.499 174.440 175.800 0.230 0.000 1.251 269 F CA -1.436 56.667 58.000 0.171 0.000 1.276 269 F CB 0.757 39.908 39.000 0.251 0.000 1.682 269 F HN 0.196 nan 8.300 nan 0.000 0.697 270 F N 3.076 123.217 119.950 0.319 0.000 2.711 270 F HA 1.018 5.524 4.527 -0.035 0.000 0.313 270 F C -0.422 175.022 175.800 -0.593 0.000 1.141 270 F CA -0.511 57.334 58.000 -0.259 0.000 0.941 270 F CB 1.569 40.425 39.000 -0.241 0.000 1.349 270 F HN 0.550 nan 8.300 nan 0.000 0.464 271 G N -0.701 107.383 108.800 -1.194 0.000 2.356 271 G HA2 0.692 4.632 3.960 -0.033 0.000 0.281 271 G HA3 0.692 4.632 3.960 -0.033 0.000 0.281 271 G C -0.714 173.815 174.900 -0.618 0.000 1.246 271 G CA 0.133 44.790 45.100 -0.739 0.000 0.889 271 G HN 2.288 nan 8.290 nan 0.000 0.486 272 G N -1.354 107.437 108.800 -0.014 0.000 2.339 272 G HA2 0.577 4.517 3.960 -0.033 0.000 0.275 272 G HA3 0.577 4.517 3.960 -0.033 0.000 0.275 272 G C 0.059 175.159 174.900 0.333 0.000 1.323 272 G CA 0.716 45.958 45.100 0.236 0.000 0.927 272 G HN 2.202 nan 8.290 nan 0.000 0.486 273 S N -0.581 115.253 115.700 0.223 0.000 2.585 273 S HA 0.418 4.868 4.470 -0.033 0.000 0.273 273 S C 1.653 176.229 174.600 -0.040 0.000 1.339 273 S CA 0.259 58.420 58.200 -0.064 0.000 1.028 273 S CB 1.518 64.636 63.200 -0.136 0.000 0.906 273 S HN 1.468 nan 8.310 nan 0.000 0.528 274 V N 2.063 121.927 119.914 -0.083 0.000 2.282 274 V HA -0.251 3.849 4.120 -0.033 0.000 0.249 274 V C 2.948 179.032 176.094 -0.017 0.000 1.057 274 V CA 2.470 64.747 62.300 -0.038 0.000 1.032 274 V CB -1.260 30.557 31.823 -0.011 0.000 0.645 274 V HN 1.023 nan 8.190 nan 0.000 0.447 275 Q N -0.671 119.115 119.800 -0.022 0.000 2.096 275 Q HA -0.247 4.073 4.340 -0.033 0.000 0.204 275 Q C 2.294 178.288 176.000 -0.011 0.000 0.982 275 Q CA 1.722 57.518 55.803 -0.012 0.000 0.850 275 Q CB -0.021 28.710 28.738 -0.011 0.000 0.901 275 Q HN 0.610 nan 8.270 nan 0.000 0.422 276 E N -0.481 119.717 120.200 -0.004 0.000 2.152 276 E HA -0.095 4.235 4.350 -0.033 0.000 0.192 276 E C 2.077 178.653 176.600 -0.040 0.000 0.983 276 E CA 0.729 57.130 56.400 0.002 0.000 0.818 276 E CB 0.045 29.768 29.700 0.038 0.000 0.758 276 E HN 0.237 nan 8.360 nan 0.000 0.467 277 V N 1.914 121.809 119.914 -0.033 0.000 2.379 277 V HA -0.217 3.882 4.120 -0.033 0.000 0.245 277 V C 2.396 178.454 176.094 -0.059 0.000 1.044 277 V CA 1.352 63.629 62.300 -0.039 0.000 1.036 277 V CB -0.475 31.340 31.823 -0.013 0.000 0.664 277 V HN 0.194 nan 8.190 nan 0.000 0.453 278 Q N 0.119 119.899 119.800 -0.033 0.000 2.135 278 Q HA -0.214 4.106 4.340 -0.033 0.000 0.204 278 Q C 2.369 178.320 176.000 -0.081 0.000 0.981 278 Q CA 1.546 57.332 55.803 -0.029 0.000 0.856 278 Q CB -0.392 28.347 28.738 0.002 0.000 0.902 278 Q HN 0.576 nan 8.270 nan 0.000 0.425 279 R N 0.496 120.939 120.500 -0.094 0.000 2.073 279 R HA -0.088 4.232 4.340 -0.033 0.000 0.234 279 R C 2.493 178.612 176.300 -0.301 0.000 1.134 279 R CA 1.090 57.117 56.100 -0.123 0.000 0.952 279 R CB -0.415 29.851 30.300 -0.057 0.000 0.850 279 R HN 0.235 nan 8.270 nan 0.000 0.433 280 L N 0.618 121.558 121.223 -0.472 0.000 2.046 280 L HA -0.173 4.147 4.340 -0.033 0.000 0.208 280 L C 2.288 178.778 176.870 -0.633 0.000 1.077 280 L CA 2.154 56.400 54.840 -0.991 0.000 0.747 280 L CB -0.431 41.135 42.059 -0.822 0.000 0.896 280 L HN 0.324 nan 8.230 nan 0.000 0.432 281 T N -3.050 111.307 114.554 -0.329 0.000 2.942 281 T HA -0.174 4.156 4.350 -0.033 0.000 0.265 281 T C 1.996 176.615 174.700 -0.136 0.000 1.062 281 T CA 0.946 62.923 62.100 -0.204 0.000 1.139 281 T CB -0.426 68.389 68.868 -0.087 0.000 0.883 281 T HN 0.382 nan 8.240 nan 0.000 0.468 282 R N 1.479 121.906 120.500 -0.121 0.000 2.091 282 R HA 0.026 4.346 4.340 -0.033 0.000 0.238 282 R C 2.640 178.904 176.300 -0.060 0.000 1.136 282 R CA 1.442 57.510 56.100 -0.053 0.000 0.959 282 R CB -0.744 29.526 30.300 -0.050 0.000 0.856 282 R HN 0.472 nan 8.270 nan 0.000 0.437 283 A N 0.189 122.927 122.820 -0.136 0.000 1.898 283 A HA -0.147 4.153 4.320 -0.033 0.000 0.216 283 A C 2.445 179.988 177.584 -0.067 0.000 1.181 283 A CA 1.464 53.456 52.037 -0.074 0.000 0.620 283 A CB -0.818 18.174 19.000 -0.013 0.000 0.819 283 A HN 0.589 nan 8.150 nan 0.000 0.442 284 C N -1.709 117.508 119.300 -0.139 0.000 2.440 284 C HA -0.035 4.405 4.460 -0.033 0.000 0.278 284 C C 2.624 177.530 174.990 -0.139 0.000 1.295 284 C CA 1.174 60.122 59.018 -0.117 0.000 1.738 284 C CB -1.456 26.193 27.740 -0.152 0.000 1.987 284 C HN 0.824 nan 8.230 nan 0.000 0.492 285 H N 1.172 120.132 119.070 -0.183 0.000 2.321 285 H HA -0.139 4.397 4.556 -0.034 0.000 0.300 285 H C 2.205 177.449 175.328 -0.141 0.000 1.087 285 H CA 2.013 57.964 56.048 -0.161 0.000 1.319 285 H CB -0.401 29.284 29.762 -0.128 0.000 1.379 285 H HN 0.514 nan 8.280 nan 0.000 0.501 286 Q N -0.503 119.159 119.800 -0.230 0.000 2.124 286 Q HA -0.099 4.221 4.340 -0.033 0.000 0.202 286 Q C 2.497 178.392 176.000 -0.176 0.000 0.977 286 Q CA 1.277 56.934 55.803 -0.242 0.000 0.850 286 Q CB -0.132 28.532 28.738 -0.123 0.000 0.901 286 Q HN 0.612 nan 8.270 nan 0.000 0.429 287 A N 0.509 123.255 122.820 -0.123 0.000 1.969 287 A HA -0.139 4.161 4.320 -0.033 0.000 0.218 287 A C 2.000 179.500 177.584 -0.139 0.000 1.169 287 A CA 1.115 53.120 52.037 -0.054 0.000 0.635 287 A CB -0.372 18.687 19.000 0.099 0.000 0.810 287 A HN 0.280 nan 8.150 nan 0.000 0.445 288 M N -1.286 118.092 119.600 -0.369 0.000 2.175 288 M HA -0.078 4.382 4.480 -0.033 0.000 0.264 288 M C 2.325 178.529 176.300 -0.160 0.000 1.063 288 M CA 1.403 56.492 55.300 -0.352 0.000 1.119 288 M CB -0.424 31.961 32.600 -0.357 0.000 1.377 288 M HN 0.398 nan 8.290 nan 0.000 0.415 289 M N -0.434 119.043 119.600 -0.204 0.000 2.117 289 M HA -0.171 4.289 4.480 -0.033 0.000 0.262 289 M C 2.165 178.409 176.300 -0.095 0.000 1.065 289 M CA 1.247 56.446 55.300 -0.168 0.000 1.114 289 M CB -0.418 32.023 32.600 -0.265 0.000 1.361 289 M HN 0.115 nan 8.290 nan 0.000 0.408 290 V N 0.315 120.181 119.914 -0.080 0.000 2.295 290 V HA -0.282 3.818 4.120 -0.033 0.000 0.246 290 V C 1.727 177.817 176.094 -0.005 0.000 1.049 290 V CA 1.982 64.262 62.300 -0.034 0.000 1.024 290 V CB -0.732 31.080 31.823 -0.017 0.000 0.648 290 V HN 0.379 nan 8.190 nan 0.000 0.447 291 D N -0.580 119.833 120.400 0.020 0.000 2.149 291 D HA -0.212 4.408 4.640 -0.033 0.000 0.198 291 D C 2.246 178.561 176.300 0.025 0.000 0.990 291 D CA 1.391 55.421 54.000 0.049 0.000 0.839 291 D CB -0.171 40.701 40.800 0.120 0.000 0.948 291 D HN 0.488 nan 8.370 nan 0.000 0.460 292 Q N -0.288 119.516 119.800 0.005 0.000 2.050 292 Q HA -0.113 4.207 4.340 -0.033 0.000 0.202 292 Q C 2.098 178.096 176.000 -0.004 0.000 0.980 292 Q CA 1.477 57.280 55.803 0.001 0.000 0.840 292 Q CB -0.095 28.636 28.738 -0.012 0.000 0.898 292 Q HN 0.254 nan 8.270 nan 0.000 0.424 293 A N 1.017 123.829 122.820 -0.013 0.000 1.940 293 A HA -0.182 4.118 4.320 -0.033 0.000 0.219 293 A C 1.454 179.034 177.584 -0.007 0.000 1.176 293 A CA 1.662 53.691 52.037 -0.013 0.000 0.631 293 A CB -0.390 18.599 19.000 -0.019 0.000 0.814 293 A HN 0.376 nan 8.150 nan 0.000 0.446 294 N N -0.380 118.318 118.700 -0.003 0.000 2.314 294 N HA 0.195 4.915 4.740 -0.033 0.000 0.200 294 N C 0.924 176.435 175.510 0.001 0.000 1.135 294 N CA 0.823 53.872 53.050 -0.002 0.000 0.835 294 N CB -0.001 38.486 38.487 -0.001 0.000 0.989 294 N HN 0.582 nan 8.380 nan 0.000 0.478 295 G N 1.472 110.274 108.800 0.004 0.000 2.356 295 G HA2 -0.282 3.658 3.960 -0.033 0.000 0.296 295 G HA3 -0.282 3.658 3.960 -0.033 0.000 0.296 295 G C -0.091 174.814 174.900 0.010 0.000 1.022 295 G CA 0.427 45.530 45.100 0.006 0.000 0.961 295 G HN 0.471 nan 8.290 nan 0.000 0.510 296 I N -1.197 119.384 120.570 0.019 0.000 2.582 296 I HA 0.754 4.904 4.170 -0.033 0.000 0.292 296 I C -0.837 175.309 176.117 0.048 0.000 1.066 296 I CA -1.405 59.909 61.300 0.024 0.000 1.053 296 I CB 1.965 39.975 38.000 0.017 0.000 1.241 296 I HN 0.089 nan 8.210 nan 0.000 0.421 297 E N 6.240 126.467 120.200 0.045 0.000 2.191 297 E HA 0.660 4.990 4.350 -0.033 0.000 0.263 297 E C -0.852 175.767 176.600 0.031 0.000 0.881 297 E CA -0.602 55.844 56.400 0.077 0.000 0.757 297 E CB 1.812 31.571 29.700 0.099 0.000 1.147 297 E HN 0.731 nan 8.360 nan 0.000 0.414 298 A N 3.817 126.682 122.820 0.075 0.000 2.531 298 A HA 0.059 4.359 4.320 -0.033 0.000 0.236 298 A C 1.381 178.859 177.584 -0.178 0.000 1.062 298 A CA 0.301 52.331 52.037 -0.011 0.000 0.760 298 A CB 0.586 19.585 19.000 -0.003 0.000 0.995 298 A HN 0.853 nan 8.150 nan 0.000 0.501 299 V N 1.882 121.686 119.914 -0.185 0.000 2.380 299 V HA -0.204 3.896 4.120 -0.033 0.000 0.251 299 V C 1.167 176.816 176.094 -0.741 0.000 1.063 299 V CA 2.156 64.221 62.300 -0.392 0.000 1.055 299 V CB -0.400 31.276 31.823 -0.244 0.000 0.657 299 V HN 0.883 nan 8.190 nan 0.000 0.455 300 W N -0.947 120.229 121.300 -0.206 0.000 2.771 300 W HA 0.425 5.068 4.660 -0.029 0.000 0.412 300 W C 1.128 177.622 176.519 -0.041 0.000 0.965 300 W CA 0.148 57.417 57.345 -0.126 0.000 2.045 300 W CB -0.048 29.474 29.460 0.102 0.000 1.176 300 W HN 0.558 nan 8.180 nan 0.000 0.634 301 H N -0.789 118.419 119.070 0.231 0.000 1.452 301 H HA -0.373 4.164 4.556 -0.033 0.000 0.090 301 H C 1.692 177.192 175.328 0.286 0.000 0.692 301 H CA 1.740 57.916 56.048 0.213 0.000 1.901 301 H CB -1.230 28.618 29.762 0.144 0.000 2.257 301 H HN 0.160 nan 8.280 nan 0.000 0.961 302 D N 1.003 121.613 120.400 0.351 0.000 2.218 302 D HA -0.157 4.463 4.640 -0.033 0.000 0.204 302 D C 1.697 178.105 176.300 0.181 0.000 0.976 302 D CA 1.884 56.014 54.000 0.216 0.000 0.853 302 D CB -0.562 40.279 40.800 0.068 0.000 0.939 302 D HN 0.716 nan 8.370 nan 0.000 0.481 303 E N 0.339 120.668 120.200 0.216 0.000 2.106 303 E HA -0.143 4.187 4.350 -0.033 0.000 0.192 303 E C 1.748 178.426 176.600 0.129 0.000 0.984 303 E CA 1.079 57.571 56.400 0.153 0.000 0.806 303 E CB 0.073 29.907 29.700 0.223 0.000 0.750 303 E HN 0.171 nan 8.360 nan 0.000 0.458 304 S N -0.058 115.763 115.700 0.201 0.000 2.368 304 S HA -0.149 4.301 4.470 -0.033 0.000 0.225 304 S C 1.705 176.273 174.600 -0.054 0.000 1.030 304 S CA 0.996 59.259 58.200 0.105 0.000 0.999 304 S CB -0.388 62.842 63.200 0.051 0.000 0.844 304 S HN 0.463 nan 8.310 nan 0.000 0.459 305 H N 0.373 119.475 119.070 0.055 0.000 2.423 305 H HA 0.049 4.586 4.556 -0.032 0.000 0.297 305 H C 2.248 177.565 175.328 -0.017 0.000 1.075 305 H CA 1.155 57.213 56.048 0.018 0.000 1.342 305 H CB -0.403 29.363 29.762 0.007 0.000 1.395 305 H HN 0.264 nan 8.280 nan 0.000 0.530 306 L N 1.180 122.423 121.223 0.033 0.000 2.046 306 L HA -0.133 4.186 4.340 -0.033 0.000 0.208 306 L C 1.985 178.836 176.870 -0.032 0.000 1.077 306 L CA 1.387 56.169 54.840 -0.097 0.000 0.747 306 L CB -0.403 41.515 42.059 -0.234 0.000 0.896 306 L HN 0.092 nan 8.230 nan 0.000 0.432 307 N N -0.072 118.618 118.700 -0.016 0.000 2.166 307 N HA -0.232 4.488 4.740 -0.033 0.000 0.186 307 N C 1.840 177.324 175.510 -0.043 0.000 1.019 307 N CA 1.382 54.445 53.050 0.022 0.000 0.856 307 N CB -0.091 38.398 38.487 0.004 0.000 0.993 307 N HN 0.268 nan 8.380 nan 0.000 0.426 308 K N 0.860 121.218 120.400 -0.070 0.000 2.026 308 K HA -0.141 4.159 4.320 -0.033 0.000 0.208 308 K C 1.982 178.581 176.600 -0.002 0.000 1.048 308 K CA 1.072 57.305 56.287 -0.090 0.000 0.929 308 K CB -0.788 31.672 32.500 -0.066 0.000 0.713 308 K HN 0.180 nan 8.250 nan 0.000 0.439 309 Y N 0.528 120.803 120.300 -0.041 0.000 2.181 309 Y HA -0.088 4.441 4.550 -0.035 0.000 0.288 309 Y C 1.549 177.470 175.900 0.034 0.000 1.146 309 Y CA 1.744 59.856 58.100 0.020 0.000 1.164 309 Y CB 0.061 38.474 38.460 -0.078 0.000 0.982 309 Y HN 0.013 nan 8.280 nan 0.000 0.515 310 L N -0.669 120.582 121.223 0.047 0.000 2.395 310 L HA -0.104 4.216 4.340 -0.033 0.000 0.218 310 L C 2.125 178.958 176.870 -0.062 0.000 1.130 310 L CA 0.247 55.049 54.840 -0.064 0.000 0.826 310 L CB -0.395 41.507 42.059 -0.261 0.000 0.941 310 L HN 0.313 nan 8.230 nan 0.000 0.451 311 L N 0.046 121.234 121.223 -0.057 0.000 2.027 311 L HA -0.134 4.186 4.340 -0.033 0.000 0.206 311 L C 2.667 179.382 176.870 -0.258 0.000 1.074 311 L CA 1.772 56.530 54.840 -0.136 0.000 0.745 311 L CB -0.441 41.512 42.059 -0.177 0.000 0.898 311 L HN 0.107 nan 8.230 nan 0.000 0.433 312 R N -1.074 119.246 120.500 -0.300 0.000 2.200 312 R HA 0.101 4.421 4.340 -0.033 0.000 0.208 312 R C -0.062 175.789 176.300 -0.748 0.000 1.033 312 R CA 0.383 56.197 56.100 -0.476 0.000 1.000 312 R CB -0.509 29.509 30.300 -0.471 0.000 0.906 312 R HN 0.501 nan 8.270 nan 0.000 0.462 313 H N 0.658 119.443 119.070 -0.475 0.000 2.866 313 H HA 0.259 4.794 4.556 -0.034 0.000 0.287 313 H C -0.524 174.591 175.328 -0.356 0.000 1.106 313 H CA -0.666 55.110 56.048 -0.452 0.000 1.396 313 H CB 0.976 30.336 29.762 -0.670 0.000 1.469 313 H HN -0.343 nan 8.280 nan 0.000 0.500 314 K N 4.095 124.303 120.400 -0.321 0.000 2.368 314 K HA 0.157 4.457 4.320 -0.033 0.000 0.282 314 K C -2.366 174.174 176.600 -0.101 0.000 1.035 314 K CA -1.719 54.290 56.287 -0.463 0.000 0.973 314 K CB 0.518 32.288 32.500 -1.216 0.000 0.957 314 K HN 0.450 nan 8.250 nan 0.000 0.474 315 P HA 0.030 nan 4.420 nan 0.000 0.272 315 P C 0.515 178.044 177.300 0.382 0.000 1.223 315 P CA -0.094 63.122 63.100 0.193 0.000 0.784 315 P CB 0.419 32.200 31.700 0.136 0.000 0.923 316 T N -1.479 113.240 114.554 0.274 0.000 3.081 316 T HA 0.152 4.482 4.350 -0.033 0.000 0.255 316 T C 0.573 175.396 174.700 0.204 0.000 1.113 316 T CA 0.558 62.818 62.100 0.266 0.000 1.082 316 T CB 0.044 69.031 68.868 0.198 0.000 0.939 316 T HN 0.338 nan 8.240 nan 0.000 0.506 317 K N 0.326 120.837 120.400 0.185 0.000 2.508 317 K HA 0.672 4.972 4.320 -0.033 0.000 0.260 317 K C -1.849 174.805 176.600 0.090 0.000 0.949 317 K CA -0.876 55.456 56.287 0.075 0.000 0.834 317 K CB 3.216 35.682 32.500 -0.056 0.000 1.365 317 K HN -0.110 nan 8.250 nan 0.000 0.437 318 V N 3.220 123.125 119.914 -0.015 0.000 2.540 318 V HA 0.404 4.504 4.120 -0.033 0.000 0.302 318 V C -0.476 175.461 176.094 -0.262 0.000 1.035 318 V CA -0.964 61.303 62.300 -0.054 0.000 0.873 318 V CB 1.484 33.263 31.823 -0.074 0.000 0.992 318 V HN 0.553 nan 8.190 nan 0.000 0.428 319 L N 4.017 125.040 121.223 -0.334 0.000 2.305 319 L HA 0.487 4.807 4.340 -0.033 0.000 0.281 319 L C 0.947 177.556 176.870 -0.435 0.000 1.085 319 L CA -0.154 54.365 54.840 -0.534 0.000 0.813 319 L CB 1.546 43.108 42.059 -0.827 0.000 1.157 319 L HN 0.837 nan 8.230 nan 0.000 0.436 320 S N 2.453 117.804 115.700 -0.581 0.000 2.596 320 S HA 0.218 4.668 4.470 -0.033 0.000 0.260 320 S C -1.940 172.418 174.600 -0.405 0.000 1.336 320 S CA -1.034 56.650 58.200 -0.860 0.000 0.993 320 S CB 0.532 62.598 63.200 -1.890 0.000 0.923 320 S HN 0.471 nan 8.310 nan 0.000 0.567 321 P HA 0.055 nan 4.420 nan 0.000 0.239 321 P C 0.637 177.890 177.300 -0.078 0.000 1.184 321 P CA 0.549 63.595 63.100 -0.089 0.000 0.760 321 P CB -0.167 31.515 31.700 -0.031 0.000 0.884 322 E N -1.241 118.817 120.200 -0.237 0.000 2.209 322 E HA -0.201 4.129 4.350 -0.033 0.000 0.196 322 E C 0.770 177.234 176.600 -0.227 0.000 0.993 322 E CA 1.130 57.365 56.400 -0.276 0.000 0.819 322 E CB -0.480 29.035 29.700 -0.308 0.000 0.745 322 E HN 0.457 nan 8.360 nan 0.000 0.477 323 Y N -0.658 119.619 120.300 -0.038 0.000 2.466 323 Y HA 0.222 4.750 4.550 -0.036 0.000 0.272 323 Y C 0.172 176.271 175.900 0.332 0.000 1.169 323 Y CA 0.025 58.196 58.100 0.119 0.000 1.285 323 Y CB 0.778 39.175 38.460 -0.104 0.000 1.078 323 Y HN -0.067 nan 8.280 nan 0.000 0.523 324 L N 0.103 121.516 121.223 0.316 0.000 2.673 324 L HA 0.237 4.557 4.340 -0.033 0.000 0.255 324 L C -1.588 175.410 176.870 0.214 0.000 1.015 324 L CA -0.652 54.351 54.840 0.271 0.000 0.930 324 L CB 0.603 42.830 42.059 0.280 0.000 1.185 324 L HN 0.138 nan 8.230 nan 0.000 0.457 325 W N 3.287 124.509 121.300 -0.130 0.000 2.975 325 W HA 0.552 5.181 4.660 -0.051 0.000 0.342 325 W C -1.360 175.056 176.519 -0.172 0.000 1.168 325 W CA -0.533 56.717 57.345 -0.157 0.000 1.141 325 W CB 2.351 31.685 29.460 -0.210 0.000 1.445 325 W HN 0.439 nan 8.180 nan 0.000 0.560 326 D N 2.533 122.530 120.400 -0.671 0.000 2.476 326 D HA 0.091 4.711 4.640 -0.033 0.000 0.251 326 D C 0.374 176.452 176.300 -0.369 0.000 1.291 326 D CA -0.129 53.627 54.000 -0.408 0.000 0.939 326 D CB 1.879 42.452 40.800 -0.379 0.000 1.221 326 D HN 0.490 nan 8.370 nan 0.000 0.567 327 Q N 2.408 122.189 119.800 -0.032 0.000 2.172 327 Q HA -0.128 4.192 4.340 -0.033 0.000 0.200 327 Q C 1.550 177.593 176.000 0.072 0.000 0.964 327 Q CA 0.960 56.845 55.803 0.137 0.000 0.855 327 Q CB 0.373 29.189 28.738 0.131 0.000 0.918 327 Q HN 0.621 nan 8.270 nan 0.000 0.444 328 Q N 0.011 119.813 119.800 0.005 0.000 2.084 328 Q HA -0.196 4.124 4.340 -0.033 0.000 0.202 328 Q C 1.971 177.963 176.000 -0.014 0.000 0.978 328 Q CA 1.266 57.073 55.803 0.006 0.000 0.844 328 Q CB 0.037 28.770 28.738 -0.009 0.000 0.898 328 Q HN 0.372 nan 8.270 nan 0.000 0.426 329 L N -0.348 120.828 121.223 -0.078 0.000 2.209 329 L HA 0.045 4.365 4.340 -0.033 0.000 0.207 329 L C 1.425 178.239 176.870 -0.094 0.000 1.094 329 L CA 1.283 56.065 54.840 -0.097 0.000 0.790 329 L CB 0.290 42.256 42.059 -0.155 0.000 0.932 329 L HN 0.231 nan 8.230 nan 0.000 0.447 330 L N -1.800 119.353 121.223 -0.116 0.000 2.966 330 L HA 0.492 4.812 4.340 -0.033 0.000 0.262 330 L C 1.185 178.230 176.870 0.292 0.000 1.165 330 L CA 0.124 54.944 54.840 -0.034 0.000 0.978 330 L CB -0.046 41.730 42.059 -0.471 0.000 1.337 330 L HN 0.296 nan 8.230 nan 0.000 0.563 331 G N 0.704 109.679 108.800 0.292 0.000 2.539 331 G HA2 -0.327 3.613 3.960 -0.033 0.000 0.256 331 G HA3 -0.327 3.613 3.960 -0.033 0.000 0.256 331 G C -1.114 174.115 174.900 0.548 0.000 1.233 331 G CA 0.118 45.436 45.100 0.362 0.000 0.936 331 G HN 0.169 nan 8.290 nan 0.000 0.571 332 W N 3.076 124.508 121.300 0.221 0.000 2.330 332 W HA 0.524 5.161 4.660 -0.039 0.000 0.286 332 W C -1.985 174.550 176.519 0.027 0.000 1.019 332 W CA -1.751 55.635 57.345 0.069 0.000 1.485 332 W CB -0.004 29.469 29.460 0.021 0.000 1.457 332 W HN 0.708 nan 8.180 nan 0.000 0.359 333 P HA 0.253 nan 4.420 nan 0.000 0.272 333 P C 0.682 178.096 177.300 0.190 0.000 1.230 333 P CA 0.068 63.308 63.100 0.233 0.000 0.788 333 P CB 1.030 32.873 31.700 0.239 0.000 0.949 334 A N 1.620 124.499 122.820 0.098 0.000 1.972 334 A HA -0.126 4.174 4.320 -0.033 0.000 0.219 334 A C 1.973 179.579 177.584 0.037 0.000 1.169 334 A CA 1.839 53.897 52.037 0.035 0.000 0.635 334 A CB -1.551 17.449 19.000 0.000 0.000 0.810 334 A HN 0.500 nan 8.150 nan 0.000 0.446 335 V N -1.885 118.056 119.914 0.044 0.000 2.568 335 V HA -0.031 4.069 4.120 -0.033 0.000 0.253 335 V C 0.976 177.102 176.094 0.053 0.000 1.072 335 V CA 0.928 63.230 62.300 0.003 0.000 1.084 335 V CB -1.225 30.606 31.823 0.013 0.000 0.676 335 V HN 0.375 nan 8.190 nan 0.000 0.469 336 L N 1.136 122.392 121.223 0.056 0.000 2.268 336 L HA 0.432 4.752 4.340 -0.033 0.000 0.289 336 L C 1.528 178.535 176.870 0.229 0.000 1.064 336 L CA -0.197 54.664 54.840 0.036 0.000 0.824 336 L CB 0.836 42.693 42.059 -0.336 0.000 1.202 336 L HN 0.132 nan 8.230 nan 0.000 0.433 337 R N 1.594 122.191 120.500 0.162 0.000 2.200 337 R HA 0.130 4.450 4.340 -0.033 0.000 0.208 337 R C -0.017 176.416 176.300 0.222 0.000 1.033 337 R CA 0.629 56.827 56.100 0.164 0.000 1.000 337 R CB 0.310 30.653 30.300 0.071 0.000 0.906 337 R HN 0.510 nan 8.270 nan 0.000 0.462 338 K N 0.902 121.379 120.400 0.128 0.000 2.464 338 K HA 0.384 4.684 4.320 -0.033 0.000 0.253 338 K C -1.091 175.393 176.600 -0.194 0.000 0.933 338 K CA -0.576 55.741 56.287 0.051 0.000 0.801 338 K CB 2.609 35.107 32.500 -0.003 0.000 1.271 338 K HN -0.103 nan 8.250 nan 0.000 0.430 339 L N 4.033 125.042 121.223 -0.357 0.000 2.264 339 L HA 0.412 4.732 4.340 -0.033 0.000 0.287 339 L C 1.029 177.742 176.870 -0.262 0.000 1.039 339 L CA -0.372 54.180 54.840 -0.480 0.000 0.829 339 L CB 0.893 42.489 42.059 -0.772 0.000 1.211 339 L HN 0.548 nan 8.230 nan 0.000 0.427 340 R N 2.340 122.718 120.500 -0.203 0.000 2.146 340 R HA 0.187 4.507 4.340 -0.033 0.000 0.206 340 R C -0.381 175.954 176.300 0.058 0.000 1.049 340 R CA 0.592 56.623 56.100 -0.114 0.000 1.029 340 R CB 0.507 30.659 30.300 -0.247 0.000 0.949 340 R HN 0.295 nan 8.270 nan 0.000 0.471 341 F N 1.767 121.628 119.950 -0.149 0.000 2.653 341 F HA 0.307 4.813 4.527 -0.034 0.000 0.327 341 F C -0.962 174.762 175.800 -0.127 0.000 1.195 341 F CA -0.859 57.018 58.000 -0.205 0.000 0.993 341 F CB 1.672 40.578 39.000 -0.157 0.000 1.259 341 F HN -0.088 nan 8.300 nan 0.000 0.478 342 T N 2.187 116.475 114.554 -0.443 0.000 2.896 342 T HA 0.876 5.206 4.350 -0.033 0.000 0.297 342 T C -0.354 174.111 174.700 -0.393 0.000 1.108 342 T CA -0.789 61.126 62.100 -0.309 0.000 1.004 342 T CB 1.542 70.320 68.868 -0.150 0.000 1.159 342 T HN 0.867 nan 8.240 nan 0.000 0.499 343 A N 1.329 123.978 122.820 -0.285 0.000 2.483 343 A HA 0.562 4.862 4.320 -0.033 0.000 0.238 343 A C 0.338 177.823 177.584 -0.164 0.000 1.070 343 A CA -0.534 51.354 52.037 -0.249 0.000 0.770 343 A CB -0.143 18.737 19.000 -0.200 0.000 1.008 343 A HN 0.914 nan 8.150 nan 0.000 0.497 344 V N 4.852 124.684 119.914 -0.136 0.000 2.461 344 V HA 0.220 4.320 4.120 -0.033 0.000 0.275 344 V C -1.371 174.732 176.094 0.015 0.000 1.047 344 V CA -0.976 61.313 62.300 -0.020 0.000 0.955 344 V CB 0.217 32.091 31.823 0.086 0.000 0.988 344 V HN 0.965 nan 8.190 nan 0.000 0.471 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.122 63.100 0.037 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726