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 1f8d_1_A DATA FIRST_RESID 12 DATA SEQUENCE WXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX RDFNNLTKGL cTINSWHIYG KDNAVRIGED DATA SEQUENCE SDVLVTREPY VScDPDEcRF YALSQGTTIR GKHSNGTIHD RSQYRALISW DATA SEQUENCE PLSSPPTVNS RVEcIGWSST ScHDGKTRMS IcISGPNNNA SAVIWYNRRP DATA SEQUENCE VTEINTWARN ILRTQESEcV cHNGVcPVVF TDGSATGPAE TRIYYFKEGK DATA SEQUENCE ILKWEPLAGT AKHIEEcScY GERAEITcTc RDNWQGSNRP VIRIDPVAMT DATA SEQUENCE HTSQYIcSPV LTDNPRPNDP TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW DATA SEQUENCE LGRTISIASR SGYEMLKVPN ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM DATA SEQUENCE DAEGEcYRAc FYVELIRGRP KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG DATA SEQUENCE AKIEYFL 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 12 W HA 0.000 nan 4.660 nan 0.000 0.303 12 W C 0.000 176.573 176.519 0.091 0.000 1.175 12 W CA 0.000 57.399 57.345 0.091 0.000 1.226 12 W CB 0.000 29.482 29.460 0.037 0.000 1.126 83 D N -0.335 120.058 120.400 -0.013 0.000 2.419 83 D HA 0.401 5.042 4.640 0.002 0.000 0.234 83 D C -0.661 175.659 176.300 0.034 0.000 1.014 83 D CA -0.453 53.514 54.000 -0.055 0.000 0.919 83 D CB 1.209 42.029 40.800 0.033 0.000 1.366 83 D HN -0.038 nan 8.370 nan 0.000 0.490 84 F N 1.182 121.216 119.950 0.140 0.000 2.572 84 F HA 0.028 4.557 4.527 0.003 0.000 0.370 84 F C 1.475 177.371 175.800 0.161 0.000 1.103 84 F CA -0.358 57.740 58.000 0.164 0.000 1.286 84 F CB 0.379 39.441 39.000 0.104 0.000 1.105 84 F HN 0.166 nan 8.300 nan 0.000 0.583 85 N N 2.809 121.782 118.700 0.455 0.000 2.518 85 N HA 0.087 4.828 4.740 0.002 0.000 0.266 85 N C -1.138 174.455 175.510 0.139 0.000 1.196 85 N CA -0.147 53.071 53.050 0.281 0.000 0.947 85 N CB 0.396 39.025 38.487 0.238 0.000 1.098 85 N HN 0.416 nan 8.380 nan 0.000 0.450 86 N N 2.641 121.397 118.700 0.094 0.000 2.314 86 N HA 0.288 5.030 4.740 0.002 0.000 0.304 86 N C -0.831 174.852 175.510 0.288 0.000 1.073 86 N CA -0.483 52.607 53.050 0.066 0.000 0.822 86 N CB 1.425 39.919 38.487 0.011 0.000 1.280 86 N HN 0.456 nan 8.380 nan 0.000 0.489 87 L N 1.791 123.348 121.223 0.558 0.000 2.382 87 L HA 0.127 4.469 4.340 0.002 0.000 0.259 87 L C 1.643 178.704 176.870 0.319 0.000 1.291 87 L CA -0.072 55.024 54.840 0.425 0.000 1.176 87 L CB -0.765 41.459 42.059 0.275 0.000 1.373 87 L HN 0.670 nan 8.230 nan 0.000 0.426 88 T N -2.551 112.144 114.554 0.235 0.000 3.057 88 T HA 0.116 4.467 4.350 0.002 0.000 0.254 88 T C 0.822 175.475 174.700 -0.079 0.000 1.094 88 T CA -0.009 62.139 62.100 0.080 0.000 1.088 88 T CB 0.214 69.115 68.868 0.056 0.000 0.934 88 T HN 0.325 nan 8.240 nan 0.000 0.497 89 K N 0.696 120.896 120.400 -0.333 0.000 2.139 89 K HA 0.659 4.980 4.320 0.002 0.000 0.243 89 K C 0.401 176.798 176.600 -0.338 0.000 0.983 89 K CA -0.985 54.971 56.287 -0.553 0.000 0.890 89 K CB 1.486 33.318 32.500 -1.113 0.000 1.090 89 K HN 0.225 nan 8.250 nan 0.000 0.445 90 G N 0.595 109.274 108.800 -0.202 0.000 2.511 90 G HA2 0.447 4.408 3.960 0.002 0.000 0.316 90 G HA3 0.447 4.408 3.960 0.002 0.000 0.316 90 G C -0.410 174.484 174.900 -0.009 0.000 1.210 90 G CA -0.941 44.143 45.100 -0.026 0.000 0.969 90 G HN 0.358 nan 8.290 nan 0.000 0.492 91 L N -0.371 120.899 121.223 0.079 0.000 2.439 91 L HA 0.189 4.530 4.340 0.002 0.000 0.269 91 L C 0.482 177.331 176.870 -0.035 0.000 1.179 91 L CA -0.699 54.170 54.840 0.047 0.000 0.828 91 L CB 0.601 42.688 42.059 0.047 0.000 1.106 91 L HN 0.368 nan 8.230 nan 0.000 0.467 92 c N 0.758 119.306 118.600 -0.085 0.000 2.580 92 c HA 0.171 4.743 4.570 0.002 0.000 0.371 92 c C 0.968 174.974 174.090 -0.140 0.000 1.308 92 c CA -0.547 55.713 56.329 -0.115 0.000 2.428 92 c CB 0.400 42.823 42.510 -0.144 0.000 2.529 92 c HN 0.692 nan 8.230 nan 0.000 0.657 93 T N 2.758 117.236 114.554 -0.126 0.000 2.834 93 T HA 0.248 4.600 4.350 0.002 0.000 0.298 93 T C -0.025 174.534 174.700 -0.235 0.000 0.966 93 T CA 0.372 62.401 62.100 -0.117 0.000 1.141 93 T CB -0.126 68.699 68.868 -0.073 0.000 0.905 93 T HN 0.358 nan 8.240 nan 0.000 0.535 94 I N 4.311 124.732 120.570 -0.248 0.000 2.291 94 I HA 0.229 4.401 4.170 0.002 0.000 0.292 94 I C 1.076 176.981 176.117 -0.353 0.000 1.064 94 I CA -0.128 60.843 61.300 -0.548 0.000 1.269 94 I CB 0.350 37.831 38.000 -0.864 0.000 1.418 94 I HN 0.718 nan 8.210 nan 0.000 0.485 95 N N 3.017 121.387 118.700 -0.549 0.000 2.250 95 N HA 0.082 4.823 4.740 0.002 0.000 0.190 95 N C -0.119 175.050 175.510 -0.569 0.000 1.116 95 N CA -0.047 52.603 53.050 -0.666 0.000 0.881 95 N CB 0.543 38.253 38.487 -1.296 0.000 1.006 95 N HN 0.718 nan 8.380 nan 0.000 0.491 96 S N -1.195 114.100 115.700 -0.676 0.000 2.669 96 S HA 0.391 4.862 4.470 0.002 0.000 0.266 96 S C -2.333 171.766 174.600 -0.835 0.000 1.149 96 S CA -1.103 56.789 58.200 -0.512 0.000 0.842 96 S CB 0.786 63.913 63.200 -0.122 0.000 1.160 96 S HN 0.172 nan 8.310 nan 0.000 0.487 97 W N 1.934 123.148 121.300 -0.144 0.000 2.656 97 W HA 0.630 5.291 4.660 0.002 0.000 0.327 97 W C 0.184 176.709 176.519 0.010 0.000 1.041 97 W CA -0.408 56.866 57.345 -0.119 0.000 1.229 97 W CB 1.256 30.705 29.460 -0.018 0.000 1.397 97 W HN 0.872 nan 8.180 nan 0.000 0.479 98 H N 1.520 120.687 119.070 0.161 0.000 2.533 98 H HA 0.558 5.115 4.556 0.002 0.000 0.343 98 H C -0.483 174.911 175.328 0.111 0.000 1.160 98 H CA -1.166 54.968 56.048 0.142 0.000 1.218 98 H CB 1.992 31.799 29.762 0.074 0.000 1.566 98 H HN 0.461 nan 8.280 nan 0.000 0.522 99 I N 3.112 123.816 120.570 0.224 0.000 2.683 99 I HA -0.092 4.080 4.170 0.002 0.000 0.286 99 I C 0.073 176.284 176.117 0.157 0.000 1.175 99 I CA 0.255 61.520 61.300 -0.059 0.000 1.429 99 I CB -0.093 37.735 38.000 -0.286 0.000 1.371 99 I HN 0.698 nan 8.210 nan 0.000 0.569 100 Y N 6.481 126.705 120.300 -0.126 0.000 2.576 100 Y HA 0.552 5.103 4.550 0.002 0.000 0.282 100 Y C 0.892 176.803 175.900 0.017 0.000 1.139 100 Y CA 0.621 58.728 58.100 0.012 0.000 1.265 100 Y CB 0.425 38.874 38.460 -0.019 0.000 1.376 100 Y HN 0.543 nan 8.280 nan 0.000 0.511 101 G N 0.614 109.395 108.800 -0.032 0.000 2.704 101 G HA2 0.512 4.473 3.960 0.002 0.000 0.293 101 G HA3 0.512 4.473 3.960 0.002 0.000 0.293 101 G C -2.088 172.870 174.900 0.096 0.000 1.421 101 G CA -0.828 44.257 45.100 -0.025 0.000 0.870 101 G HN 0.009 nan 8.290 nan 0.000 0.492 102 K N 0.366 120.850 120.400 0.139 0.000 2.575 102 K HA 0.248 4.569 4.320 0.002 0.000 0.255 102 K C -0.727 176.011 176.600 0.229 0.000 0.953 102 K CA -0.553 55.828 56.287 0.158 0.000 0.840 102 K CB 1.733 34.258 32.500 0.041 0.000 1.303 102 K HN 0.561 nan 8.250 nan 0.000 0.438 103 D N 2.723 123.324 120.400 0.334 0.000 2.379 103 D HA -0.030 4.612 4.640 0.002 0.000 0.208 103 D C -0.247 176.165 176.300 0.188 0.000 1.065 103 D CA 0.082 54.264 54.000 0.303 0.000 0.848 103 D CB 0.061 41.177 40.800 0.527 0.000 0.949 103 D HN 0.623 nan 8.370 nan 0.000 0.509 104 N N 0.516 119.317 118.700 0.167 0.000 2.708 104 N HA -0.241 4.501 4.740 0.002 0.000 0.251 104 N C 1.082 176.659 175.510 0.112 0.000 1.017 104 N CA 0.731 53.863 53.050 0.137 0.000 0.742 104 N CB -1.067 37.496 38.487 0.127 0.000 0.943 104 N HN 0.476 nan 8.380 nan 0.000 0.539 105 A N -0.108 122.773 122.820 0.102 0.000 1.908 105 A HA -0.113 4.209 4.320 0.002 0.000 0.218 105 A C 2.210 179.811 177.584 0.028 0.000 1.181 105 A CA 1.936 53.996 52.037 0.039 0.000 0.627 105 A CB -0.276 18.727 19.000 0.004 0.000 0.818 105 A HN 0.223 nan 8.150 nan 0.000 0.445 106 V N -0.331 119.622 119.914 0.064 0.000 2.427 106 V HA -0.226 3.895 4.120 0.002 0.000 0.248 106 V C 2.586 178.826 176.094 0.243 0.000 1.051 106 V CA 2.083 64.442 62.300 0.098 0.000 1.048 106 V CB -0.839 31.048 31.823 0.107 0.000 0.666 106 V HN 0.503 nan 8.190 nan 0.000 0.456 107 R N -0.147 120.475 120.500 0.203 0.000 2.080 107 R HA -0.111 4.231 4.340 0.002 0.000 0.236 107 R C 2.275 178.652 176.300 0.129 0.000 1.137 107 R CA 1.913 58.132 56.100 0.198 0.000 0.943 107 R CB -0.431 29.961 30.300 0.153 0.000 0.846 107 R HN 0.424 nan 8.270 nan 0.000 0.431 108 I N -0.352 120.271 120.570 0.087 0.000 2.252 108 I HA -0.152 4.019 4.170 0.002 0.000 0.245 108 I C 2.373 178.500 176.117 0.018 0.000 1.102 108 I CA 1.396 62.719 61.300 0.040 0.000 1.385 108 I CB -0.514 37.501 38.000 0.026 0.000 1.064 108 I HN 0.331 nan 8.210 nan 0.000 0.414 109 G N 0.029 108.845 108.800 0.026 0.000 2.586 109 G HA2 -0.227 3.734 3.960 0.002 0.000 0.215 109 G HA3 -0.227 3.734 3.960 0.002 0.000 0.215 109 G C 1.521 176.448 174.900 0.045 0.000 1.128 109 G CA 0.200 45.299 45.100 -0.001 0.000 0.774 109 G HN 0.332 nan 8.290 nan 0.000 0.543 110 E N 0.765 120.996 120.200 0.051 0.000 2.265 110 E HA -0.140 4.212 4.350 0.002 0.000 0.196 110 E C 0.364 176.859 176.600 -0.174 0.000 0.996 110 E CA 1.081 57.355 56.400 -0.209 0.000 0.832 110 E CB 0.079 29.532 29.700 -0.411 0.000 0.756 110 E HN 0.425 nan 8.360 nan 0.000 0.491 111 D N -0.265 120.079 120.400 -0.093 0.000 3.007 111 D HA 0.107 4.748 4.640 0.002 0.000 0.363 111 D C -1.478 174.796 176.300 -0.043 0.000 1.474 111 D CA -0.055 53.898 54.000 -0.079 0.000 0.767 111 D CB 0.172 40.915 40.800 -0.096 0.000 1.227 111 D HN 0.049 nan 8.370 nan 0.000 0.471 112 S N -1.176 114.503 115.700 -0.035 0.000 2.587 112 S HA 0.343 4.814 4.470 0.002 0.000 0.269 112 S C -1.252 173.319 174.600 -0.049 0.000 1.154 112 S CA -1.048 57.139 58.200 -0.021 0.000 0.824 112 S CB 1.153 64.345 63.200 -0.014 0.000 1.118 112 S HN -0.112 nan 8.310 nan 0.000 0.462 113 D N 1.667 122.036 120.400 -0.052 0.000 2.600 113 D HA 0.331 4.972 4.640 0.002 0.000 0.226 113 D C -0.308 175.840 176.300 -0.254 0.000 1.119 113 D CA 0.150 54.057 54.000 -0.156 0.000 1.051 113 D CB 0.133 40.813 40.800 -0.201 0.000 1.106 113 D HN 0.379 nan 8.370 nan 0.000 0.491 114 V N 2.006 121.796 119.914 -0.207 0.000 2.439 114 V HA 0.211 4.332 4.120 0.002 0.000 0.282 114 V C 0.787 176.718 176.094 -0.272 0.000 1.039 114 V CA -0.826 61.322 62.300 -0.254 0.000 0.913 114 V CB 1.608 33.311 31.823 -0.200 0.000 0.983 114 V HN 0.241 nan 8.190 nan 0.000 0.460 115 L N 4.623 125.653 121.223 -0.321 0.000 2.439 115 L HA 0.291 4.633 4.340 0.002 0.000 0.269 115 L C 0.069 176.784 176.870 -0.257 0.000 1.179 115 L CA -0.217 54.456 54.840 -0.278 0.000 0.828 115 L CB 1.062 42.945 42.059 -0.294 0.000 1.106 115 L HN 0.350 nan 8.230 nan 0.000 0.467 116 V N 2.075 121.867 119.914 -0.202 0.000 2.614 116 V HA 0.313 4.435 4.120 0.002 0.000 0.291 116 V C 0.581 176.602 176.094 -0.121 0.000 1.049 116 V CA 0.069 62.263 62.300 -0.177 0.000 1.038 116 V CB 1.123 32.874 31.823 -0.119 0.000 0.980 116 V HN 1.035 nan 8.190 nan 0.000 0.481 117 T N 3.382 117.877 114.554 -0.097 0.000 2.654 117 T HA 0.821 5.172 4.350 0.002 0.000 0.289 117 T C -0.620 174.074 174.700 -0.010 0.000 1.062 117 T CA -1.004 61.069 62.100 -0.045 0.000 1.041 117 T CB 2.476 71.315 68.868 -0.049 0.000 1.417 117 T HN 0.603 nan 8.240 nan 0.000 0.510 118 R N -0.708 119.801 120.500 0.014 0.000 3.012 118 R HA 0.332 4.673 4.340 0.002 0.000 0.287 118 R C -1.492 174.827 176.300 0.031 0.000 0.990 118 R CA -0.680 55.417 56.100 -0.005 0.000 0.839 118 R CB 0.845 31.117 30.300 -0.047 0.000 1.317 118 R HN 0.933 nan 8.270 nan 0.000 0.518 119 E N -0.189 120.011 120.200 -0.001 0.000 2.271 119 E HA -0.150 4.202 4.350 0.002 0.000 0.223 119 E C -2.518 174.210 176.600 0.213 0.000 1.223 119 E CA 0.723 57.208 56.400 0.143 0.000 0.704 119 E CB -1.012 28.798 29.700 0.184 0.000 1.194 119 E HN 0.262 nan 8.360 nan 0.000 0.375 120 P HA 0.373 nan 4.420 nan 0.000 0.279 120 P C -0.566 176.522 177.300 -0.353 0.000 1.276 120 P CA -0.216 62.830 63.100 -0.090 0.000 0.801 120 P CB 0.732 32.339 31.700 -0.155 0.000 1.127 121 Y N -3.446 116.360 120.300 -0.823 0.000 2.895 121 Y HA 0.657 5.208 4.550 0.002 0.000 0.339 121 Y C -1.838 173.586 175.900 -0.793 0.000 1.363 121 Y CA -1.285 56.047 58.100 -1.281 0.000 1.085 121 Y CB 0.062 38.160 38.460 -0.604 0.000 1.500 121 Y HN 0.134 nan 8.280 nan 0.000 0.442 122 V N 0.828 120.447 119.914 -0.491 0.000 2.876 122 V HA 0.821 4.942 4.120 0.002 0.000 0.312 122 V C -0.839 175.029 176.094 -0.377 0.000 1.085 122 V CA -0.446 61.504 62.300 -0.584 0.000 0.945 122 V CB 1.653 32.689 31.823 -1.312 0.000 1.017 122 V HN 0.886 nan 8.190 nan 0.000 0.428 123 S N 1.555 117.156 115.700 -0.165 0.000 2.543 123 S HA 0.602 5.074 4.470 0.002 0.000 0.271 123 S C -1.027 173.660 174.600 0.144 0.000 1.148 123 S CA -0.362 57.828 58.200 -0.016 0.000 0.914 123 S CB 1.321 64.341 63.200 -0.300 0.000 1.096 123 S HN 0.846 nan 8.310 nan 0.000 0.471 124 c N 3.058 121.807 118.600 0.249 0.000 2.391 124 c HA 0.759 5.330 4.570 0.002 0.000 0.339 124 c C -0.085 174.019 174.090 0.024 0.000 1.205 124 c CA -0.646 55.819 56.329 0.226 0.000 1.937 124 c CB 0.809 43.561 42.510 0.402 0.000 2.341 124 c HN 0.858 nan 8.230 nan 0.000 0.516 125 D N 1.339 121.589 120.400 -0.250 0.000 2.384 125 D HA 0.375 5.017 4.640 0.002 0.000 0.250 125 D C -1.776 173.918 176.300 -1.010 0.000 1.029 125 D CA -1.703 51.832 54.000 -0.775 0.000 0.990 125 D CB 0.800 41.347 40.800 -0.421 0.000 1.175 125 D HN 0.138 nan 8.370 nan 0.000 0.532 126 P HA -0.074 nan 4.420 nan 0.000 0.221 126 P C 0.122 177.201 177.300 -0.369 0.000 1.145 126 P CA 1.171 63.608 63.100 -1.105 0.000 0.795 126 P CB 0.228 31.335 31.700 -0.988 0.000 0.775 127 D N -2.577 117.637 120.400 -0.309 0.000 2.503 127 D HA 0.123 4.764 4.640 0.002 0.000 0.218 127 D C 0.128 176.369 176.300 -0.097 0.000 1.183 127 D CA -0.059 53.856 54.000 -0.141 0.000 0.827 127 D CB 0.261 40.986 40.800 -0.124 0.000 1.034 127 D HN 0.173 nan 8.370 nan 0.000 0.510 128 E N -0.726 119.409 120.200 -0.108 0.000 2.401 128 E HA 0.381 4.732 4.350 0.002 0.000 0.283 128 E C -1.889 174.693 176.600 -0.030 0.000 1.053 128 E CA -0.754 55.608 56.400 -0.065 0.000 0.842 128 E CB 1.508 31.155 29.700 -0.088 0.000 1.222 128 E HN 0.052 nan 8.360 nan 0.000 0.429 129 c N 2.710 121.312 118.600 0.004 0.000 2.417 129 c HA 0.723 5.294 4.570 0.002 0.000 0.324 129 c C -0.237 173.810 174.090 -0.071 0.000 1.240 129 c CA -0.536 55.827 56.329 0.056 0.000 1.632 129 c CB 0.674 43.309 42.510 0.209 0.000 2.241 129 c HN 0.651 nan 8.230 nan 0.000 0.499 130 R N 1.112 121.572 120.500 -0.066 0.000 2.867 130 R HA 0.663 5.005 4.340 0.002 0.000 0.268 130 R C -1.292 174.851 176.300 -0.261 0.000 1.014 130 R CA -0.659 55.272 56.100 -0.283 0.000 0.946 130 R CB 1.330 31.409 30.300 -0.370 0.000 1.208 130 R HN 0.437 nan 8.270 nan 0.000 0.477 131 F N 1.002 120.395 119.950 -0.929 0.000 2.375 131 F HA 0.410 4.938 4.527 0.002 0.000 0.333 131 F C -0.087 174.758 175.800 -1.592 0.000 1.104 131 F CA -0.781 56.476 58.000 -1.239 0.000 1.149 131 F CB 0.592 38.569 39.000 -1.705 0.000 1.190 131 F HN 0.300 nan 8.300 nan 0.000 0.533 132 Y N -0.049 119.576 120.300 -1.126 0.000 2.576 132 Y HA 0.736 5.287 4.550 0.002 0.000 0.346 132 Y C -0.151 175.362 175.900 -0.645 0.000 1.018 132 Y CA -1.150 56.381 58.100 -0.948 0.000 1.050 132 Y CB 2.044 39.650 38.460 -1.424 0.000 1.280 132 Y HN 0.697 nan 8.280 nan 0.000 0.474 133 A N 0.956 123.744 122.820 -0.053 0.000 2.544 133 A HA 0.625 4.947 4.320 0.002 0.000 0.291 133 A C -2.383 175.281 177.584 0.133 0.000 1.055 133 A CA -0.883 51.220 52.037 0.109 0.000 0.651 133 A CB 0.833 20.004 19.000 0.285 0.000 1.296 133 A HN 0.636 nan 8.150 nan 0.000 0.431 134 L N 2.093 123.393 121.223 0.128 0.000 2.259 134 L HA 0.445 4.786 4.340 0.002 0.000 0.288 134 L C 0.945 177.855 176.870 0.066 0.000 1.051 134 L CA -0.337 54.568 54.840 0.109 0.000 0.824 134 L CB 1.307 43.449 42.059 0.139 0.000 1.206 134 L HN 0.792 nan 8.230 nan 0.000 0.429 135 S N 2.102 117.822 115.700 0.035 0.000 2.589 135 S HA 0.087 4.558 4.470 0.002 0.000 0.265 135 S C 0.744 175.361 174.600 0.028 0.000 1.342 135 S CA -0.230 57.964 58.200 -0.010 0.000 1.005 135 S CB 0.907 64.081 63.200 -0.044 0.000 0.909 135 S HN 0.628 nan 8.310 nan 0.000 0.555 136 Q N 1.304 121.113 119.800 0.015 0.000 2.219 136 Q HA 0.200 4.541 4.340 0.002 0.000 0.209 136 Q C 0.997 177.042 176.000 0.076 0.000 0.854 136 Q CA 0.592 56.435 55.803 0.067 0.000 0.960 136 Q CB 0.581 29.355 28.738 0.060 0.000 1.116 136 Q HN 1.162 nan 8.270 nan 0.000 0.500 137 G N 2.050 110.863 108.800 0.022 0.000 2.272 137 G HA2 -0.248 3.714 3.960 0.002 0.000 0.280 137 G HA3 -0.248 3.714 3.960 0.002 0.000 0.280 137 G C 0.015 174.880 174.900 -0.059 0.000 1.067 137 G CA 1.043 46.143 45.100 -0.001 0.000 0.902 137 G HN 0.352 nan 8.290 nan 0.000 0.500 138 T N -1.450 113.063 114.554 -0.069 0.000 2.831 138 T HA 0.667 5.018 4.350 0.002 0.000 0.333 138 T C 0.293 174.935 174.700 -0.097 0.000 1.684 138 T CA 0.881 62.942 62.100 -0.066 0.000 1.049 138 T CB 0.921 69.793 68.868 0.007 0.000 1.518 138 T HN 1.393 nan 8.240 nan 0.000 0.491 139 T N 1.385 115.880 114.554 -0.098 0.000 2.847 139 T HA 0.525 4.877 4.350 0.002 0.000 0.279 139 T C 1.940 176.545 174.700 -0.158 0.000 0.984 139 T CA -0.698 61.316 62.100 -0.144 0.000 0.988 139 T CB 0.411 69.203 68.868 -0.127 0.000 1.040 139 T HN 0.555 nan 8.240 nan 0.000 0.528 140 I N -0.070 120.357 120.570 -0.238 0.000 2.252 140 I HA -0.076 4.096 4.170 0.002 0.000 0.245 140 I C 2.763 178.727 176.117 -0.255 0.000 1.102 140 I CA 0.811 61.863 61.300 -0.414 0.000 1.385 140 I CB -0.379 37.269 38.000 -0.587 0.000 1.064 140 I HN 0.456 nan 8.210 nan 0.000 0.414 141 R N 1.517 121.970 120.500 -0.078 0.000 2.276 141 R HA 0.117 4.459 4.340 0.002 0.000 0.203 141 R C 0.952 177.270 176.300 0.031 0.000 1.017 141 R CA 0.164 56.286 56.100 0.036 0.000 1.010 141 R CB -0.828 29.492 30.300 0.034 0.000 0.900 141 R HN 0.325 nan 8.270 nan 0.000 0.469 142 G N 0.585 109.383 108.800 -0.003 0.000 2.491 142 G HA2 -0.013 3.949 3.960 0.002 0.000 0.242 142 G HA3 -0.013 3.949 3.960 0.002 0.000 0.242 142 G C 0.559 175.472 174.900 0.022 0.000 1.266 142 G CA -0.420 44.692 45.100 0.019 0.000 0.844 142 G HN 0.103 nan 8.290 nan 0.000 0.571 143 K N 0.038 120.415 120.400 -0.038 0.000 2.209 143 K HA -0.093 4.229 4.320 0.002 0.000 0.204 143 K C 1.608 178.108 176.600 -0.167 0.000 1.048 143 K CA 0.900 57.116 56.287 -0.119 0.000 0.940 143 K CB -0.035 32.332 32.500 -0.222 0.000 0.729 143 K HN 0.586 nan 8.250 nan 0.000 0.451 144 H N 0.037 119.092 119.070 -0.024 0.000 2.563 144 H HA 0.003 4.560 4.556 0.003 0.000 0.272 144 H C 1.962 177.294 175.328 0.007 0.000 1.005 144 H CA 1.022 57.048 56.048 -0.036 0.000 1.171 144 H CB 0.112 29.824 29.762 -0.084 0.000 1.351 144 H HN 0.252 nan 8.280 nan 0.000 0.602 145 S N 0.216 115.986 115.700 0.116 0.000 2.489 145 S HA -0.112 4.359 4.470 0.002 0.000 0.228 145 S C 1.104 175.844 174.600 0.233 0.000 0.995 145 S CA -0.170 58.116 58.200 0.143 0.000 0.934 145 S CB -0.200 63.054 63.200 0.090 0.000 0.771 145 S HN 0.184 nan 8.310 nan 0.000 0.522 146 N N 2.127 120.936 118.700 0.182 0.000 2.438 146 N HA 0.331 5.072 4.740 0.002 0.000 0.267 146 N C 0.982 176.589 175.510 0.162 0.000 1.222 146 N CA 1.268 54.428 53.050 0.183 0.000 0.930 146 N CB 0.057 38.528 38.487 -0.027 0.000 1.083 146 N HN 0.536 nan 8.380 nan 0.000 0.476 147 G N 2.074 111.003 108.800 0.216 0.000 2.184 147 G HA2 -0.276 3.686 3.960 0.002 0.000 0.206 147 G HA3 -0.276 3.686 3.960 0.002 0.000 0.206 147 G C 0.755 175.756 174.900 0.168 0.000 0.995 147 G CA 0.397 45.615 45.100 0.197 0.000 0.651 147 G HN 0.707 nan 8.290 nan 0.000 0.511 148 T N -0.608 114.042 114.554 0.160 0.000 3.228 148 T HA 0.227 4.578 4.350 0.002 0.000 0.261 148 T C 2.107 176.837 174.700 0.049 0.000 1.171 148 T CA 0.929 63.106 62.100 0.129 0.000 1.056 148 T CB 0.087 69.040 68.868 0.142 0.000 0.938 148 T HN 0.615 nan 8.240 nan 0.000 0.539 149 I N 0.466 121.003 120.570 -0.054 0.000 2.546 149 I HA -0.056 4.115 4.170 0.002 0.000 0.255 149 I C 0.558 176.569 176.117 -0.176 0.000 1.163 149 I CA 0.470 61.681 61.300 -0.149 0.000 1.457 149 I CB -0.105 37.752 38.000 -0.238 0.000 1.092 149 I HN 0.276 nan 8.210 nan 0.000 0.434 150 H N 2.134 121.215 119.070 0.018 0.000 2.848 150 H HA -0.006 4.551 4.556 0.002 0.000 0.341 150 H C 0.455 175.770 175.328 -0.022 0.000 1.060 150 H CA 0.232 56.275 56.048 -0.008 0.000 1.444 150 H CB 0.819 30.582 29.762 0.002 0.000 1.446 150 H HN 0.294 nan 8.280 nan 0.000 0.583 151 D N 2.674 123.113 120.400 0.065 0.000 2.213 151 D HA -0.028 4.614 4.640 0.002 0.000 0.205 151 D C 0.312 176.575 176.300 -0.061 0.000 0.961 151 D CA 1.023 55.020 54.000 -0.005 0.000 0.853 151 D CB 0.653 41.426 40.800 -0.046 0.000 0.967 151 D HN 0.423 nan 8.370 nan 0.000 0.496 152 R N 0.289 120.669 120.500 -0.200 0.000 2.451 152 R HA 0.477 4.819 4.340 0.002 0.000 0.307 152 R C -0.545 175.619 176.300 -0.226 0.000 0.965 152 R CA -0.350 55.488 56.100 -0.436 0.000 0.865 152 R CB 2.121 31.689 30.300 -1.221 0.000 1.174 152 R HN -0.027 nan 8.270 nan 0.000 0.455 153 S N 1.227 116.906 115.700 -0.035 0.000 2.638 153 S HA 0.177 4.649 4.470 0.002 0.000 0.274 153 S C 0.150 174.658 174.600 -0.154 0.000 1.157 153 S CA -0.956 57.173 58.200 -0.119 0.000 0.826 153 S CB 1.981 65.145 63.200 -0.059 0.000 1.139 153 S HN 0.512 nan 8.310 nan 0.000 0.474 154 Q N -0.283 119.176 119.800 -0.568 0.000 2.482 154 Q HA 0.223 4.565 4.340 0.002 0.000 0.209 154 Q C 0.059 175.747 176.000 -0.520 0.000 0.961 154 Q CA 1.089 56.579 55.803 -0.521 0.000 0.945 154 Q CB -0.467 27.926 28.738 -0.574 0.000 1.012 154 Q HN 0.802 nan 8.270 nan 0.000 0.515 155 Y N -0.810 119.528 120.300 0.064 0.000 2.458 155 Y HA 0.258 4.810 4.550 0.002 0.000 0.256 155 Y C 0.475 176.394 175.900 0.032 0.000 1.159 155 Y CA -0.637 57.479 58.100 0.027 0.000 1.261 155 Y CB 0.411 38.872 38.460 0.003 0.000 1.119 155 Y HN -0.132 nan 8.280 nan 0.000 0.524 156 R N 1.462 122.026 120.500 0.106 0.000 2.532 156 R HA 0.774 5.115 4.340 0.002 0.000 0.272 156 R C -0.564 175.770 176.300 0.057 0.000 1.032 156 R CA -0.412 55.752 56.100 0.106 0.000 1.089 156 R CB 1.263 31.661 30.300 0.164 0.000 1.098 156 R HN 0.151 nan 8.270 nan 0.000 0.526 157 A N 1.564 124.407 122.820 0.038 0.000 2.605 157 A HA 0.319 4.640 4.320 0.002 0.000 0.294 157 A C -1.694 175.890 177.584 0.000 0.000 1.062 157 A CA -0.785 51.247 52.037 -0.008 0.000 0.682 157 A CB 1.314 20.294 19.000 -0.034 0.000 1.278 157 A HN 0.536 nan 8.150 nan 0.000 0.410 158 L N 3.047 124.256 121.223 -0.024 0.000 2.313 158 L HA 0.708 5.049 4.340 0.002 0.000 0.282 158 L C -0.239 176.618 176.870 -0.022 0.000 1.092 158 L CA 0.162 55.011 54.840 0.015 0.000 0.831 158 L CB -0.105 41.971 42.059 0.028 0.000 1.159 158 L HN 0.582 nan 8.230 nan 0.000 0.442 159 I N 2.010 122.588 120.570 0.014 0.000 2.846 159 I HA 0.885 5.056 4.170 0.002 0.000 0.307 159 I C -0.337 175.747 176.117 -0.054 0.000 1.053 159 I CA -0.626 60.672 61.300 -0.003 0.000 1.050 159 I CB 2.154 40.176 38.000 0.037 0.000 1.239 159 I HN 0.663 nan 8.210 nan 0.000 0.439 160 S N 2.259 117.857 115.700 -0.170 0.000 2.599 160 S HA 0.876 5.347 4.470 0.002 0.000 0.287 160 S C -1.400 173.146 174.600 -0.089 0.000 1.105 160 S CA -0.578 57.288 58.200 -0.558 0.000 0.899 160 S CB 1.643 64.097 63.200 -1.243 0.000 1.100 160 S HN 1.069 nan 8.310 nan 0.000 0.482 161 W N -1.089 119.975 121.300 -0.393 0.000 3.066 161 W HA 0.711 5.372 4.660 0.003 0.000 0.330 161 W C -3.582 172.774 176.519 -0.271 0.000 1.253 161 W CA -2.154 55.033 57.345 -0.263 0.000 1.187 161 W CB -0.367 28.978 29.460 -0.191 0.000 1.434 161 W HN 0.525 nan 8.180 nan 0.000 0.572 162 P HA -0.004 nan 4.420 nan 0.000 0.264 162 P C -0.093 176.940 177.300 -0.445 0.000 1.183 162 P CA 0.098 63.064 63.100 -0.222 0.000 0.763 162 P CB 0.442 32.078 31.700 -0.106 0.000 0.807 163 L N 3.784 124.659 121.223 -0.580 0.000 2.640 163 L HA -0.120 4.222 4.340 0.002 0.000 0.280 163 L C 0.793 177.164 176.870 -0.832 0.000 1.229 163 L CA 1.507 55.788 54.840 -0.932 0.000 0.919 163 L CB -0.872 40.825 42.059 -0.604 0.000 1.168 163 L HN 0.554 nan 8.230 nan 0.000 0.496 164 S N 1.125 116.050 115.700 -1.291 0.000 2.981 164 S HA -0.210 4.262 4.470 0.002 0.000 0.274 164 S C 0.705 175.235 174.600 -0.116 0.000 1.297 164 S CA 1.227 59.137 58.200 -0.482 0.000 1.266 164 S CB -1.278 61.751 63.200 -0.285 0.000 1.542 164 S HN 0.778 nan 8.310 nan 0.000 0.674 165 S N 2.166 117.820 115.700 -0.076 0.000 2.652 165 S HA 0.590 5.061 4.470 0.002 0.000 0.270 165 S C -2.182 172.582 174.600 0.272 0.000 1.243 165 S CA -1.057 57.198 58.200 0.091 0.000 0.999 165 S CB 1.031 64.289 63.200 0.097 0.000 0.973 165 S HN 0.234 nan 8.310 nan 0.000 0.544 166 P HA 0.358 nan 4.420 nan 0.000 0.281 166 P C -2.894 174.026 177.300 -0.633 0.000 1.264 166 P CA -2.432 60.618 63.100 -0.084 0.000 0.824 166 P CB -0.098 31.547 31.700 -0.092 0.000 1.092 167 P HA 0.075 nan 4.420 nan 0.000 0.273 167 P C -0.074 176.767 177.300 -0.764 0.000 1.428 167 P CA 0.293 62.408 63.100 -1.642 0.000 0.995 167 P CB -0.513 29.935 31.700 -2.086 0.000 1.286 168 T N -1.170 113.064 114.554 -0.535 0.000 2.936 168 T HA 0.207 4.558 4.350 0.002 0.000 0.282 168 T C 1.101 175.540 174.700 -0.434 0.000 1.003 168 T CA -0.730 61.124 62.100 -0.410 0.000 1.005 168 T CB 0.599 69.299 68.868 -0.280 0.000 1.097 168 T HN -0.042 nan 8.240 nan 0.000 0.532 169 V N 2.829 122.385 119.914 -0.596 0.000 3.456 169 V HA -0.130 3.991 4.120 0.002 0.000 0.271 169 V C 2.174 177.989 176.094 -0.466 0.000 1.242 169 V CA 1.303 63.239 62.300 -0.607 0.000 1.209 169 V CB -2.840 28.472 31.823 -0.851 0.000 0.961 169 V HN 1.071 nan 8.190 nan 0.000 0.521 170 N N -0.477 118.218 118.700 -0.008 0.000 2.575 170 N HA -0.239 4.502 4.740 0.002 0.000 0.218 170 N C 0.477 175.978 175.510 -0.015 0.000 1.033 170 N CA 0.813 53.862 53.050 -0.002 0.000 0.972 170 N CB -0.310 38.180 38.487 0.006 0.000 1.012 170 N HN 0.500 nan 8.380 nan 0.000 0.501 171 S N 0.388 116.043 115.700 -0.075 0.000 2.475 171 S HA 0.172 4.644 4.470 0.002 0.000 0.281 171 S C -0.099 174.473 174.600 -0.047 0.000 1.198 171 S CA -0.866 57.302 58.200 -0.053 0.000 1.063 171 S CB 1.503 64.606 63.200 -0.161 0.000 0.972 171 S HN 0.277 nan 8.310 nan 0.000 0.486 172 R N 3.304 123.781 120.500 -0.039 0.000 2.255 172 R HA 0.380 4.722 4.340 0.002 0.000 0.326 172 R C -1.160 175.082 176.300 -0.097 0.000 0.986 172 R CA -0.417 55.640 56.100 -0.072 0.000 0.847 172 R CB 0.607 30.856 30.300 -0.086 0.000 1.111 172 R HN 0.438 nan 8.270 nan 0.000 0.452 173 V N 5.521 125.372 119.914 -0.105 0.000 2.508 173 V HA 0.039 4.160 4.120 0.002 0.000 0.281 173 V C 0.986 176.952 176.094 -0.214 0.000 1.041 173 V CA 0.047 62.264 62.300 -0.139 0.000 1.016 173 V CB 1.423 33.169 31.823 -0.128 0.000 0.984 173 V HN 0.839 nan 8.190 nan 0.000 0.478 174 E N 2.799 122.855 120.200 -0.240 0.000 2.216 174 E HA 0.105 4.456 4.350 0.002 0.000 0.192 174 E C 0.435 176.609 176.600 -0.710 0.000 0.973 174 E CA 0.829 57.026 56.400 -0.339 0.000 0.851 174 E CB 0.441 30.047 29.700 -0.156 0.000 0.804 174 E HN 0.917 nan 8.360 nan 0.000 0.477 175 c N -1.067 117.192 118.600 -0.569 0.000 3.176 175 c HA 0.486 5.058 4.570 0.002 0.000 0.343 175 c C -1.071 172.856 174.090 -0.273 0.000 1.332 175 c CA -1.388 54.538 56.329 -0.671 0.000 1.200 175 c CB 0.465 42.467 42.510 -0.847 0.000 1.440 175 c HN 0.001 nan 8.230 nan 0.000 0.458 176 I N 2.416 122.898 120.570 -0.146 0.000 2.353 176 I HA 0.814 4.985 4.170 0.002 0.000 0.293 176 I C 0.858 176.914 176.117 -0.100 0.000 0.992 176 I CA 1.125 62.380 61.300 -0.075 0.000 1.268 176 I CB 0.503 38.491 38.000 -0.019 0.000 1.387 176 I HN 1.512 nan 8.210 nan 0.000 0.478 177 G N 6.377 115.112 108.800 -0.108 0.000 2.337 177 G HA2 0.114 4.076 3.960 0.002 0.000 0.298 177 G HA3 0.114 4.076 3.960 0.002 0.000 0.298 177 G C -0.960 173.889 174.900 -0.086 0.000 1.335 177 G CA -0.610 44.345 45.100 -0.242 0.000 0.875 177 G HN 0.628 nan 8.290 nan 0.000 0.579 178 W N -0.122 121.186 121.300 0.012 0.000 2.818 178 W HA 0.631 5.293 4.660 0.003 0.000 0.403 178 W C 0.042 176.586 176.519 0.042 0.000 0.991 178 W CA 0.041 57.399 57.345 0.022 0.000 1.925 178 W CB 0.372 29.836 29.460 0.007 0.000 1.166 178 W HN 0.884 nan 8.180 nan 0.000 0.605 179 S N 1.712 117.515 115.700 0.172 0.000 2.543 179 S HA 0.556 5.027 4.470 0.002 0.000 0.273 179 S C -0.726 173.893 174.600 0.032 0.000 1.152 179 S CA 0.001 58.307 58.200 0.177 0.000 0.910 179 S CB 1.503 64.850 63.200 0.246 0.000 1.105 179 S HN 0.258 nan 8.310 nan 0.000 0.465 180 S N 2.315 118.046 115.700 0.053 0.000 2.656 180 S HA 0.891 5.363 4.470 0.002 0.000 0.273 180 S C -0.773 173.785 174.600 -0.070 0.000 1.168 180 S CA -0.410 57.800 58.200 0.018 0.000 0.817 180 S CB 1.667 64.936 63.200 0.115 0.000 1.146 180 S HN 0.985 nan 8.310 nan 0.000 0.475 181 T N -0.167 114.341 114.554 -0.078 0.000 2.802 181 T HA 0.755 5.106 4.350 0.002 0.000 0.311 181 T C -1.778 172.891 174.700 -0.050 0.000 1.405 181 T CA -0.062 61.925 62.100 -0.188 0.000 1.016 181 T CB 1.478 70.198 68.868 -0.247 0.000 1.352 181 T HN 1.427 nan 8.240 nan 0.000 0.498 182 S N 0.308 115.968 115.700 -0.067 0.000 2.543 182 S HA 0.727 5.199 4.470 0.002 0.000 0.274 182 S C -1.517 173.065 174.600 -0.030 0.000 1.149 182 S CA -0.277 57.909 58.200 -0.025 0.000 0.866 182 S CB 0.260 63.431 63.200 -0.047 0.000 1.111 182 S HN 1.497 nan 8.310 nan 0.000 0.457 183 c N 2.756 121.379 118.600 0.039 0.000 3.241 183 c HA 0.666 5.237 4.570 0.002 0.000 0.348 183 c C -1.084 173.126 174.090 0.200 0.000 1.180 183 c CA -0.890 55.514 56.329 0.125 0.000 1.273 183 c CB 0.794 43.386 42.510 0.138 0.000 1.620 183 c HN 1.000 nan 8.230 nan 0.000 0.510 184 H N 1.605 120.796 119.070 0.201 0.000 2.473 184 H HA 0.363 4.921 4.556 0.002 0.000 0.327 184 H C -0.020 175.539 175.328 0.385 0.000 1.105 184 H CA 0.689 56.851 56.048 0.191 0.000 1.280 184 H CB 1.964 31.707 29.762 -0.032 0.000 1.450 184 H HN 0.956 nan 8.280 nan 0.000 0.492 185 D N 1.912 122.562 120.400 0.417 0.000 2.340 185 D HA 0.135 4.777 4.640 0.002 0.000 0.217 185 D C 1.429 178.180 176.300 0.751 0.000 1.081 185 D CA 0.543 54.875 54.000 0.553 0.000 0.842 185 D CB 0.514 41.591 40.800 0.462 0.000 0.934 185 D HN 0.847 nan 8.370 nan 0.000 0.511 186 G N 0.378 109.736 108.800 0.930 0.000 2.313 186 G HA2 -0.312 3.649 3.960 0.002 0.000 0.215 186 G HA3 -0.312 3.649 3.960 0.002 0.000 0.215 186 G C 1.207 176.381 174.900 0.457 0.000 1.023 186 G CA 0.222 45.760 45.100 0.729 0.000 0.626 186 G HN 0.376 nan 8.290 nan 0.000 0.503 187 K N -0.599 120.005 120.400 0.340 0.000 2.172 187 K HA 0.384 4.705 4.320 0.002 0.000 0.203 187 K C 0.985 177.580 176.600 -0.007 0.000 1.040 187 K CA 1.315 57.671 56.287 0.116 0.000 0.974 187 K CB 0.470 32.958 32.500 -0.020 0.000 0.857 187 K HN 0.319 nan 8.250 nan 0.000 0.464 188 T N -0.673 113.675 114.554 -0.344 0.000 2.731 188 T HA 0.313 4.664 4.350 0.002 0.000 0.300 188 T C -1.790 172.311 174.700 -0.998 0.000 1.283 188 T CA -0.785 60.868 62.100 -0.745 0.000 1.005 188 T CB 1.691 70.215 68.868 -0.573 0.000 1.420 188 T HN 0.069 nan 8.240 nan 0.000 0.503 189 R N 1.618 121.707 120.500 -0.685 0.000 2.474 189 R HA 0.684 5.025 4.340 0.002 0.000 0.295 189 R C -0.541 175.676 176.300 -0.140 0.000 0.980 189 R CA -0.627 55.276 56.100 -0.330 0.000 0.934 189 R CB 1.123 31.365 30.300 -0.097 0.000 1.101 189 R HN 0.694 nan 8.270 nan 0.000 0.469 190 M N 3.012 122.651 119.600 0.066 0.000 2.268 190 M HA 0.353 4.834 4.480 0.002 0.000 0.344 190 M C -1.426 174.927 176.300 0.089 0.000 1.106 190 M CA -0.144 55.261 55.300 0.175 0.000 1.010 190 M CB 1.813 34.541 32.600 0.214 0.000 1.649 190 M HN 0.575 nan 8.290 nan 0.000 0.443 191 S N 5.380 121.143 115.700 0.106 0.000 2.526 191 S HA 0.733 5.204 4.470 0.002 0.000 0.293 191 S C -0.949 173.694 174.600 0.072 0.000 1.092 191 S CA -0.684 57.550 58.200 0.057 0.000 0.980 191 S CB 1.639 64.842 63.200 0.005 0.000 1.048 191 S HN 0.715 nan 8.310 nan 0.000 0.483 192 I N 1.666 122.250 120.570 0.022 0.000 2.499 192 I HA 0.468 4.640 4.170 0.002 0.000 0.288 192 I C -1.028 175.099 176.117 0.017 0.000 1.048 192 I CA -0.442 60.882 61.300 0.040 0.000 1.062 192 I CB 1.750 39.747 38.000 -0.005 0.000 1.238 192 I HN 0.501 nan 8.210 nan 0.000 0.426 193 c N 6.582 125.198 118.600 0.027 0.000 2.498 193 c HA 0.628 5.200 4.570 0.002 0.000 0.316 193 c C -0.066 173.948 174.090 -0.127 0.000 1.209 193 c CA -0.589 55.704 56.329 -0.060 0.000 1.518 193 c CB 1.450 43.908 42.510 -0.086 0.000 2.147 193 c HN 0.546 nan 8.230 nan 0.000 0.483 194 I N 3.150 123.542 120.570 -0.297 0.000 2.412 194 I HA 0.606 4.777 4.170 0.002 0.000 0.296 194 I C 0.334 175.818 176.117 -1.055 0.000 0.987 194 I CA 0.457 61.444 61.300 -0.522 0.000 1.180 194 I CB 1.704 39.405 38.000 -0.500 0.000 1.340 194 I HN 0.819 nan 8.210 nan 0.000 0.455 195 S N 3.842 119.029 115.700 -0.854 0.000 2.685 195 S HA 1.012 5.483 4.470 0.002 0.000 0.282 195 S C -0.401 174.031 174.600 -0.279 0.000 1.159 195 S CA -0.156 57.533 58.200 -0.852 0.000 0.833 195 S CB 2.149 65.121 63.200 -0.380 0.000 1.151 195 S HN 1.364 nan 8.310 nan 0.000 0.485 196 G N 0.421 109.309 108.800 0.148 0.000 2.408 196 G HA2 0.221 4.182 3.960 0.002 0.000 0.682 196 G HA3 0.221 4.182 3.960 0.002 0.000 0.682 196 G C -3.488 171.634 174.900 0.370 0.000 1.303 196 G CA -0.374 44.859 45.100 0.222 0.000 0.966 196 G HN 0.799 nan 8.290 nan 0.000 0.560 197 P HA 0.284 nan 4.420 nan 0.000 0.276 197 P C 0.592 177.948 177.300 0.092 0.000 1.261 197 P CA -0.491 62.663 63.100 0.090 0.000 0.800 197 P CB 0.623 32.344 31.700 0.035 0.000 1.066 198 N N 1.195 119.891 118.700 -0.006 0.000 2.137 198 N HA -0.179 4.562 4.740 0.002 0.000 0.190 198 N C 1.083 176.594 175.510 0.001 0.000 1.017 198 N CA 1.554 54.587 53.050 -0.028 0.000 0.859 198 N CB -0.862 37.577 38.487 -0.081 0.000 1.002 198 N HN 0.571 nan 8.380 nan 0.000 0.428 199 N N -0.799 117.900 118.700 -0.002 0.000 2.268 199 N HA 0.043 4.785 4.740 0.002 0.000 0.204 199 N C -0.263 175.246 175.510 -0.003 0.000 1.124 199 N CA 0.120 53.164 53.050 -0.009 0.000 0.838 199 N CB 0.095 38.575 38.487 -0.012 0.000 0.994 199 N HN -0.054 nan 8.380 nan 0.000 0.489 200 N N -0.242 118.469 118.700 0.018 0.000 2.527 200 N HA 0.263 5.004 4.740 0.002 0.000 0.279 200 N C -1.148 174.376 175.510 0.023 0.000 1.571 200 N CA -0.159 52.898 53.050 0.011 0.000 0.858 200 N CB 0.952 39.446 38.487 0.013 0.000 1.422 200 N HN 0.350 nan 8.380 nan 0.000 0.491 201 A N 0.450 123.294 122.820 0.039 0.000 2.313 201 A HA 0.718 5.039 4.320 0.002 0.000 0.261 201 A C 0.384 177.924 177.584 -0.074 0.000 1.090 201 A CA -0.002 52.055 52.037 0.033 0.000 0.807 201 A CB 0.355 19.444 19.000 0.148 0.000 1.055 201 A HN 0.337 nan 8.150 nan 0.000 0.492 202 S N -0.847 114.777 115.700 -0.127 0.000 2.541 202 S HA 0.746 5.217 4.470 0.002 0.000 0.271 202 S C -0.631 173.876 174.600 -0.154 0.000 1.133 202 S CA -0.132 57.992 58.200 -0.127 0.000 0.876 202 S CB 1.386 64.538 63.200 -0.081 0.000 1.105 202 S HN 1.980 nan 8.310 nan 0.000 0.470 203 A N 1.568 124.313 122.820 -0.124 0.000 2.305 203 A HA 0.796 5.118 4.320 0.002 0.000 0.322 203 A C -0.673 176.890 177.584 -0.036 0.000 1.187 203 A CA -0.806 51.189 52.037 -0.069 0.000 0.825 203 A CB 0.927 19.915 19.000 -0.020 0.000 1.164 203 A HN 1.093 nan 8.150 nan 0.000 0.498 204 V N 3.537 123.466 119.914 0.024 0.000 2.409 204 V HA 0.335 4.456 4.120 0.002 0.000 0.291 204 V C -0.760 175.412 176.094 0.131 0.000 1.020 204 V CA -0.192 62.136 62.300 0.046 0.000 0.848 204 V CB 1.233 33.121 31.823 0.109 0.000 0.990 204 V HN 0.718 nan 8.190 nan 0.000 0.430 205 I N 4.706 125.278 120.570 0.003 0.000 2.304 205 I HA 0.387 4.558 4.170 0.002 0.000 0.291 205 I C -0.562 175.569 176.117 0.024 0.000 1.018 205 I CA 0.134 61.423 61.300 -0.018 0.000 1.260 205 I CB 0.893 38.730 38.000 -0.271 0.000 1.390 205 I HN 0.510 nan 8.210 nan 0.000 0.475 206 W N 6.752 128.024 121.300 -0.047 0.000 2.496 206 W HA 0.535 5.196 4.660 0.002 0.000 0.327 206 W C -0.693 175.876 176.519 0.083 0.000 1.086 206 W CA -0.639 56.714 57.345 0.012 0.000 1.222 206 W CB 0.822 30.281 29.460 -0.002 0.000 1.304 206 W HN 0.301 nan 8.180 nan 0.000 0.547 207 Y N 3.242 123.628 120.300 0.145 0.000 2.396 207 Y HA 0.216 4.767 4.550 0.002 0.000 0.332 207 Y C 0.429 176.380 175.900 0.086 0.000 1.034 207 Y CA -1.070 57.080 58.100 0.083 0.000 1.057 207 Y CB 1.330 39.815 38.460 0.041 0.000 1.220 207 Y HN 0.586 nan 8.280 nan 0.000 0.440 208 N N 4.095 122.567 118.700 -0.381 0.000 2.735 208 N HA -0.259 4.482 4.740 0.002 0.000 0.248 208 N C -0.311 175.192 175.510 -0.012 0.000 1.083 208 N CA 1.579 54.479 53.050 -0.250 0.000 0.703 208 N CB -0.673 37.682 38.487 -0.220 0.000 1.005 208 N HN 0.912 nan 8.380 nan 0.000 0.550 209 R N -2.748 117.806 120.500 0.090 0.000 3.758 209 R HA -0.256 4.085 4.340 0.002 0.000 0.299 209 R C -0.514 176.046 176.300 0.434 0.000 1.182 209 R CA 1.489 57.739 56.100 0.249 0.000 0.809 209 R CB -1.955 28.413 30.300 0.114 0.000 1.249 209 R HN 0.541 nan 8.270 nan 0.000 0.497 210 R N 0.469 121.156 120.500 0.312 0.000 2.686 210 R HA 0.403 4.744 4.340 0.002 0.000 0.283 210 R C -2.554 173.553 176.300 -0.322 0.000 0.978 210 R CA -2.181 53.933 56.100 0.023 0.000 0.897 210 R CB 2.147 32.444 30.300 -0.006 0.000 1.192 210 R HN -0.149 nan 8.270 nan 0.000 0.457 211 P HA 0.049 nan 4.420 nan 0.000 0.276 211 P C -0.084 176.956 177.300 -0.432 0.000 1.235 211 P CA -0.060 62.400 63.100 -1.067 0.000 0.772 211 P CB 1.403 32.398 31.700 -1.175 0.000 0.871 212 V N 2.171 121.920 119.914 -0.275 0.000 3.058 212 V HA 0.147 4.268 4.120 0.002 0.000 0.233 212 V C 0.849 176.892 176.094 -0.085 0.000 1.255 212 V CA 1.194 63.422 62.300 -0.119 0.000 1.267 212 V CB 0.157 31.965 31.823 -0.025 0.000 1.049 212 V HN 0.515 nan 8.190 nan 0.000 0.486 213 T N 0.754 115.261 114.554 -0.079 0.000 2.906 213 T HA 0.714 5.066 4.350 0.002 0.000 0.295 213 T C -1.286 173.387 174.700 -0.044 0.000 1.061 213 T CA -0.420 61.667 62.100 -0.022 0.000 1.000 213 T CB 2.637 71.550 68.868 0.075 0.000 1.103 213 T HN 0.220 nan 8.240 nan 0.000 0.486 214 E N 1.044 121.228 120.200 -0.027 0.000 2.293 214 E HA 0.689 5.041 4.350 0.002 0.000 0.270 214 E C -1.060 175.518 176.600 -0.036 0.000 0.879 214 E CA -0.550 55.825 56.400 -0.042 0.000 0.756 214 E CB 2.081 31.751 29.700 -0.050 0.000 1.208 214 E HN 0.461 nan 8.360 nan 0.000 0.428 215 I N 1.703 122.228 120.570 -0.074 0.000 2.478 215 I HA 0.304 4.476 4.170 0.002 0.000 0.287 215 I C -0.286 175.785 176.117 -0.075 0.000 1.042 215 I CA -0.679 60.563 61.300 -0.096 0.000 1.067 215 I CB 1.618 39.461 38.000 -0.262 0.000 1.233 215 I HN 0.403 nan 8.210 nan 0.000 0.431 216 N N 3.085 121.772 118.700 -0.020 0.000 2.513 216 N HA 0.131 4.872 4.740 0.002 0.000 0.274 216 N C -0.030 175.472 175.510 -0.013 0.000 1.189 216 N CA -0.185 52.853 53.050 -0.021 0.000 0.975 216 N CB 1.246 39.736 38.487 0.005 0.000 1.157 216 N HN 0.570 nan 8.380 nan 0.000 0.465 217 T N 1.687 116.182 114.554 -0.099 0.000 2.933 217 T HA -0.058 4.293 4.350 0.002 0.000 0.306 217 T C 0.905 175.567 174.700 -0.064 0.000 1.045 217 T CA 0.356 62.318 62.100 -0.229 0.000 1.143 217 T CB 0.034 68.792 68.868 -0.183 0.000 1.003 217 T HN 0.668 nan 8.240 nan 0.000 0.540 218 W N 3.353 124.604 121.300 -0.082 0.000 2.993 218 W HA 0.610 5.272 4.660 0.002 0.000 0.290 218 W C 1.322 177.820 176.519 -0.035 0.000 1.203 218 W CA 0.073 57.373 57.345 -0.074 0.000 1.582 218 W CB -0.082 29.300 29.460 -0.130 0.000 1.033 218 W HN 0.676 nan 8.180 nan 0.000 0.594 219 A N 0.991 123.724 122.820 -0.145 0.000 2.469 219 A HA 0.353 4.675 4.320 0.002 0.000 0.245 219 A C 1.183 178.720 177.584 -0.078 0.000 1.221 219 A CA -0.323 51.685 52.037 -0.048 0.000 0.946 219 A CB -0.318 18.653 19.000 -0.047 0.000 1.049 219 A HN 0.193 nan 8.150 nan 0.000 0.529 220 R N -0.161 120.271 120.500 -0.114 0.000 3.405 220 R HA -0.201 4.140 4.340 0.002 0.000 0.258 220 R C -0.330 175.932 176.300 -0.063 0.000 1.030 220 R CA 1.229 57.286 56.100 -0.073 0.000 0.691 220 R CB -2.613 27.669 30.300 -0.030 0.000 1.093 220 R HN 0.702 nan 8.270 nan 0.000 0.448 221 N N 0.512 119.157 118.700 -0.090 0.000 2.751 221 N HA 0.209 4.951 4.740 0.002 0.000 0.238 221 N C -0.480 174.994 175.510 -0.059 0.000 1.351 221 N CA -0.502 52.511 53.050 -0.062 0.000 0.751 221 N CB 0.534 38.990 38.487 -0.050 0.000 1.342 221 N HN 0.281 nan 8.380 nan 0.000 0.540 222 I N 1.410 121.966 120.570 -0.023 0.000 7.474 222 I HA -0.298 3.873 4.170 0.002 0.000 0.126 222 I C -0.205 175.956 176.117 0.074 0.000 1.805 222 I CA 0.151 61.478 61.300 0.047 0.000 2.128 222 I CB -0.897 37.083 38.000 -0.033 0.000 3.592 222 I HN 0.493 nan 8.210 nan 0.000 0.196 223 L N 7.039 128.281 121.223 0.033 0.000 2.540 223 L HA 0.263 4.605 4.340 0.002 0.000 0.276 223 L C 0.811 177.758 176.870 0.128 0.000 1.212 223 L CA 0.808 55.573 54.840 -0.125 0.000 0.893 223 L CB 0.214 42.110 42.059 -0.272 0.000 1.138 223 L HN 0.563 nan 8.230 nan 0.000 0.491 224 R N 2.554 123.129 120.500 0.125 0.000 2.739 224 R HA 0.697 5.038 4.340 0.002 0.000 0.271 224 R C -0.911 175.464 176.300 0.123 0.000 1.010 224 R CA -0.723 55.494 56.100 0.194 0.000 0.897 224 R CB 1.457 31.881 30.300 0.207 0.000 1.236 224 R HN 0.573 nan 8.270 nan 0.000 0.466 225 T N -1.126 113.441 114.554 0.022 0.000 2.573 225 T HA 0.167 4.519 4.350 0.002 0.000 0.259 225 T C 0.668 175.288 174.700 -0.133 0.000 0.886 225 T CA -0.319 61.671 62.100 -0.183 0.000 1.110 225 T CB 1.355 69.899 68.868 -0.539 0.000 1.421 225 T HN 0.652 nan 8.240 nan 0.000 0.523 226 Q N 0.116 119.785 119.800 -0.219 0.000 2.050 226 Q HA -0.060 4.281 4.340 0.002 0.000 0.202 226 Q C -0.044 175.876 176.000 -0.134 0.000 0.980 226 Q CA 1.554 57.251 55.803 -0.177 0.000 0.840 226 Q CB 0.023 28.622 28.738 -0.231 0.000 0.898 226 Q HN 0.615 nan 8.270 nan 0.000 0.424 227 E N -0.629 119.473 120.200 -0.163 0.000 3.413 227 E HA -0.150 4.201 4.350 0.002 0.000 0.300 227 E C -0.509 175.871 176.600 -0.367 0.000 0.891 227 E CA 1.156 57.503 56.400 -0.088 0.000 1.050 227 E CB -2.097 27.710 29.700 0.180 0.000 1.534 227 E HN 0.468 nan 8.360 nan 0.000 0.436 228 S N -1.435 113.827 115.700 -0.730 0.000 2.643 228 S HA 0.483 4.955 4.470 0.002 0.000 0.270 228 S C -0.323 173.786 174.600 -0.818 0.000 1.166 228 S CA -0.575 57.076 58.200 -0.915 0.000 0.815 228 S CB 2.136 65.289 63.200 -0.078 0.000 1.139 228 S HN 0.225 nan 8.310 nan 0.000 0.472 229 E N 0.060 120.005 120.200 -0.424 0.000 2.398 229 E HA 0.410 4.761 4.350 0.002 0.000 0.263 229 E C 0.459 176.999 176.600 -0.099 0.000 1.046 229 E CA -0.790 55.500 56.400 -0.183 0.000 0.908 229 E CB 0.118 29.835 29.700 0.028 0.000 0.963 229 E HN 0.825 nan 8.360 nan 0.000 0.431 230 c N 1.563 120.125 118.600 -0.063 0.000 2.517 230 c HA 0.776 5.347 4.570 0.002 0.000 0.357 230 c C 0.122 174.239 174.090 0.045 0.000 1.485 230 c CA -0.939 55.378 56.329 -0.021 0.000 2.148 230 c CB 0.078 42.585 42.510 -0.005 0.000 2.019 230 c HN 0.598 nan 8.230 nan 0.000 0.576 231 V N -0.371 119.576 119.914 0.054 0.000 2.789 231 V HA 0.540 4.661 4.120 0.002 0.000 0.311 231 V C -0.291 175.870 176.094 0.111 0.000 1.073 231 V CA -0.228 62.119 62.300 0.078 0.000 0.921 231 V CB 1.228 33.070 31.823 0.032 0.000 1.009 231 V HN 1.186 nan 8.190 nan 0.000 0.426 232 c N 2.997 121.686 118.600 0.148 0.000 2.529 232 c HA 0.722 5.294 4.570 0.002 0.000 0.329 232 c C -0.309 173.899 174.090 0.196 0.000 1.194 232 c CA -0.515 55.916 56.329 0.170 0.000 1.779 232 c CB 1.074 43.708 42.510 0.206 0.000 2.322 232 c HN 1.017 nan 8.230 nan 0.000 0.500 233 H N 2.346 121.454 119.070 0.064 0.000 3.096 233 H HA 0.187 4.744 4.556 0.003 0.000 0.335 233 H C -0.119 175.224 175.328 0.024 0.000 0.990 233 H CA 0.015 56.100 56.048 0.061 0.000 1.393 233 H CB 0.774 30.570 29.762 0.058 0.000 1.742 233 H HN 0.880 nan 8.280 nan 0.000 0.501 234 N N 3.414 121.902 118.700 -0.354 0.000 2.714 234 N HA -0.223 4.518 4.740 0.002 0.000 0.252 234 N C 1.077 176.314 175.510 -0.456 0.000 1.014 234 N CA 2.197 55.104 53.050 -0.239 0.000 0.735 234 N CB -1.242 37.090 38.487 -0.259 0.000 0.924 234 N HN 1.155 nan 8.380 nan 0.000 0.540 235 G N -2.881 105.489 108.800 -0.717 0.000 2.253 235 G HA2 -0.295 3.667 3.960 0.002 0.000 0.251 235 G HA3 -0.295 3.667 3.960 0.002 0.000 0.251 235 G C 0.042 174.676 174.900 -0.443 0.000 0.998 235 G CA 0.264 44.599 45.100 -1.274 0.000 0.621 235 G HN 0.853 nan 8.290 nan 0.000 0.524 236 V N 1.458 121.260 119.914 -0.187 0.000 2.385 236 V HA 0.461 4.583 4.120 0.002 0.000 0.269 236 V C 0.537 176.698 176.094 0.111 0.000 1.043 236 V CA -0.220 62.087 62.300 0.012 0.000 0.906 236 V CB 1.222 33.093 31.823 0.080 0.000 0.995 236 V HN 0.475 nan 8.190 nan 0.000 0.467 237 c N 7.703 126.400 118.600 0.163 0.000 2.301 237 c HA 0.448 5.019 4.570 0.002 0.000 0.313 237 c C -2.290 171.930 174.090 0.216 0.000 1.121 237 c CA -1.593 54.850 56.329 0.190 0.000 1.507 237 c CB 0.167 42.798 42.510 0.201 0.000 1.975 237 c HN 0.614 nan 8.230 nan 0.000 0.425 238 P HA 0.424 nan 4.420 nan 0.000 0.275 238 P C -0.631 176.669 177.300 -0.000 0.000 1.228 238 P CA 0.045 63.099 63.100 -0.078 0.000 0.786 238 P CB 0.824 32.396 31.700 -0.214 0.000 0.927 239 V N 2.908 122.831 119.914 0.016 0.000 2.808 239 V HA 0.275 4.397 4.120 0.002 0.000 0.308 239 V C -0.287 175.791 176.094 -0.026 0.000 1.099 239 V CA -0.753 61.554 62.300 0.012 0.000 0.920 239 V CB 2.555 34.477 31.823 0.165 0.000 1.014 239 V HN 0.184 nan 8.190 nan 0.000 0.425 240 V N 4.787 124.607 119.914 -0.156 0.000 2.394 240 V HA 0.578 4.699 4.120 0.002 0.000 0.282 240 V C -0.655 175.357 176.094 -0.137 0.000 1.031 240 V CA -0.278 61.981 62.300 -0.069 0.000 0.881 240 V CB 1.198 32.964 31.823 -0.095 0.000 0.982 240 V HN 0.661 nan 8.190 nan 0.000 0.451 241 F N 1.630 121.669 119.950 0.148 0.000 2.561 241 F HA 0.731 5.259 4.527 0.002 0.000 0.321 241 F C 0.451 176.389 175.800 0.231 0.000 1.065 241 F CA -0.511 57.613 58.000 0.206 0.000 0.934 241 F CB 2.587 41.836 39.000 0.415 0.000 1.215 241 F HN 0.327 nan 8.300 nan 0.000 0.471 242 T N 0.927 115.683 114.554 0.337 0.000 2.916 242 T HA 0.368 4.719 4.350 0.002 0.000 0.298 242 T C -1.937 172.788 174.700 0.042 0.000 1.031 242 T CA -0.706 61.520 62.100 0.209 0.000 0.993 242 T CB 1.899 70.801 68.868 0.057 0.000 1.045 242 T HN 0.425 nan 8.240 nan 0.000 0.454 243 D N 0.622 121.006 120.400 -0.028 0.000 2.896 243 D HA 0.679 5.320 4.640 0.002 0.000 0.241 243 D C 0.102 176.348 176.300 -0.091 0.000 1.188 243 D CA 0.455 54.273 54.000 -0.303 0.000 0.879 243 D CB 1.741 41.883 40.800 -1.097 0.000 1.553 243 D HN 0.971 nan 8.370 nan 0.000 0.515 244 G N 1.270 110.030 108.800 -0.067 0.000 2.316 244 G HA2 0.135 4.096 3.960 0.002 0.000 0.349 244 G HA3 0.135 4.096 3.960 0.002 0.000 0.349 244 G C -0.630 174.283 174.900 0.022 0.000 1.274 244 G CA -0.242 44.854 45.100 -0.007 0.000 1.018 244 G HN 0.549 nan 8.290 nan 0.000 0.486 245 S N -0.430 115.280 115.700 0.018 0.000 2.563 245 S HA 0.460 4.932 4.470 0.002 0.000 0.284 245 S C 1.505 176.182 174.600 0.127 0.000 1.331 245 S CA 1.081 59.282 58.200 0.002 0.000 1.047 245 S CB 0.818 63.953 63.200 -0.108 0.000 0.859 245 S HN 2.129 nan 8.310 nan 0.000 0.514 246 A N 2.680 125.530 122.820 0.050 0.000 2.348 246 A HA 0.274 4.596 4.320 0.002 0.000 0.224 246 A C 1.297 178.780 177.584 -0.169 0.000 1.227 246 A CA 0.582 52.672 52.037 0.088 0.000 0.885 246 A CB -0.043 19.009 19.000 0.088 0.000 0.933 246 A HN 0.999 nan 8.150 nan 0.000 0.506 247 T N -4.305 110.093 114.554 -0.260 0.000 3.393 247 T HA 0.549 4.901 4.350 0.002 0.000 0.298 247 T C 0.319 174.502 174.700 -0.861 0.000 1.004 247 T CA 0.407 62.306 62.100 -0.334 0.000 0.956 247 T CB 0.135 68.924 68.868 -0.131 0.000 1.182 247 T HN 1.040 nan 8.240 nan 0.000 0.497 248 G N 1.269 109.346 108.800 -1.206 0.000 2.488 248 G HA2 0.592 4.554 3.960 0.002 0.000 0.301 248 G HA3 0.592 4.554 3.960 0.002 0.000 0.301 248 G C -3.390 170.863 174.900 -1.078 0.000 1.339 248 G CA -1.111 42.943 45.100 -1.744 0.000 0.803 248 G HN -0.007 nan 8.290 nan 0.000 0.482 249 P HA 0.443 nan 4.420 nan 0.000 0.266 249 P C -0.124 177.184 177.300 0.013 0.000 1.195 249 P CA 0.446 63.479 63.100 -0.113 0.000 0.768 249 P CB 1.287 32.979 31.700 -0.014 0.000 0.838 250 A N 2.507 125.410 122.820 0.138 0.000 2.437 250 A HA 0.552 4.873 4.320 0.002 0.000 0.288 250 A C -0.873 176.794 177.584 0.138 0.000 1.201 250 A CA -0.626 51.476 52.037 0.109 0.000 0.795 250 A CB 1.111 20.161 19.000 0.083 0.000 1.359 250 A HN 0.487 nan 8.150 nan 0.000 0.435 251 E N 0.929 121.246 120.200 0.195 0.000 2.070 251 E HA 0.387 4.739 4.350 0.002 0.000 0.261 251 E C -1.076 175.772 176.600 0.414 0.000 0.926 251 E CA -0.226 56.360 56.400 0.310 0.000 0.760 251 E CB 1.288 31.259 29.700 0.452 0.000 1.133 251 E HN 0.494 nan 8.360 nan 0.000 0.420 252 T N 3.071 117.779 114.554 0.255 0.000 2.875 252 T HA 0.437 4.788 4.350 0.002 0.000 0.284 252 T C 0.011 174.827 174.700 0.192 0.000 0.995 252 T CA -0.525 61.721 62.100 0.243 0.000 1.060 252 T CB 0.872 69.811 68.868 0.118 0.000 0.967 252 T HN 0.256 nan 8.240 nan 0.000 0.476 253 R N 1.910 122.542 120.500 0.221 0.000 2.744 253 R HA 0.562 4.903 4.340 0.002 0.000 0.279 253 R C -0.897 175.492 176.300 0.148 0.000 0.977 253 R CA -0.899 55.247 56.100 0.075 0.000 0.906 253 R CB 1.996 32.097 30.300 -0.330 0.000 1.197 253 R HN 0.485 nan 8.270 nan 0.000 0.463 254 I N 3.099 123.667 120.570 -0.004 0.000 2.330 254 I HA 0.279 4.451 4.170 0.002 0.000 0.289 254 I C -0.715 175.269 176.117 -0.222 0.000 1.001 254 I CA -0.595 60.618 61.300 -0.144 0.000 1.193 254 I CB 0.826 38.589 38.000 -0.395 0.000 1.345 254 I HN 0.475 nan 8.210 nan 0.000 0.461 255 Y N 5.303 125.482 120.300 -0.202 0.000 2.342 255 Y HA 0.355 4.907 4.550 0.002 0.000 0.334 255 Y C -0.523 175.029 175.900 -0.579 0.000 1.067 255 Y CA -0.341 57.558 58.100 -0.335 0.000 1.128 255 Y CB 1.559 39.757 38.460 -0.436 0.000 1.200 255 Y HN 0.345 nan 8.280 nan 0.000 0.464 256 Y N 3.855 124.028 120.300 -0.213 0.000 2.402 256 Y HA 0.382 4.933 4.550 0.002 0.000 0.332 256 Y C -0.944 174.852 175.900 -0.172 0.000 0.960 256 Y CA -0.952 57.078 58.100 -0.117 0.000 1.228 256 Y CB 0.341 38.757 38.460 -0.073 0.000 1.120 256 Y HN 0.410 nan 8.280 nan 0.000 0.491 257 F N 2.270 122.340 119.950 0.200 0.000 2.432 257 F HA 0.613 5.142 4.527 0.002 0.000 0.329 257 F C 0.044 175.857 175.800 0.022 0.000 1.076 257 F CA -1.076 56.993 58.000 0.116 0.000 1.018 257 F CB 1.723 40.782 39.000 0.099 0.000 1.201 257 F HN 0.176 nan 8.300 nan 0.000 0.489 258 K N 1.323 121.813 120.400 0.149 0.000 2.615 258 K HA 0.265 4.586 4.320 0.002 0.000 0.249 258 K C -0.809 175.673 176.600 -0.198 0.000 0.977 258 K CA -0.396 55.857 56.287 -0.057 0.000 0.833 258 K CB 0.951 33.404 32.500 -0.077 0.000 1.208 258 K HN 0.744 nan 8.250 nan 0.000 0.443 259 E N 2.592 122.480 120.200 -0.520 0.000 2.476 259 E HA -0.263 4.088 4.350 0.002 0.000 0.251 259 E C 0.486 176.554 176.600 -0.886 0.000 1.130 259 E CA 0.855 56.511 56.400 -1.241 0.000 0.736 259 E CB -1.388 28.014 29.700 -0.497 0.000 1.298 259 E HN 1.154 nan 8.360 nan 0.000 0.400 260 G N -0.356 108.145 108.800 -0.499 0.000 2.184 260 G HA2 -0.375 3.587 3.960 0.002 0.000 0.264 260 G HA3 -0.375 3.587 3.960 0.002 0.000 0.264 260 G C 0.192 175.115 174.900 0.039 0.000 0.975 260 G CA 0.965 45.974 45.100 -0.152 0.000 0.642 260 G HN 0.242 nan 8.290 nan 0.000 0.536 261 K N -0.155 120.297 120.400 0.086 0.000 2.156 261 K HA 0.628 4.950 4.320 0.002 0.000 0.250 261 K C 0.238 177.014 176.600 0.294 0.000 0.955 261 K CA -0.965 55.422 56.287 0.166 0.000 0.855 261 K CB 1.824 34.362 32.500 0.063 0.000 1.101 261 K HN 0.176 nan 8.250 nan 0.000 0.434 262 I N 3.552 124.275 120.570 0.255 0.000 2.396 262 I HA -0.027 4.144 4.170 0.002 0.000 0.289 262 I C 1.384 177.550 176.117 0.081 0.000 1.056 262 I CA -0.008 61.380 61.300 0.147 0.000 1.365 262 I CB 0.422 38.530 38.000 0.180 0.000 1.407 262 I HN 0.466 nan 8.210 nan 0.000 0.509 263 L N 5.715 126.967 121.223 0.048 0.000 2.168 263 L HA 0.179 4.521 4.340 0.002 0.000 0.203 263 L C 0.860 177.720 176.870 -0.016 0.000 1.078 263 L CA 0.776 55.628 54.840 0.019 0.000 0.780 263 L CB -0.068 42.001 42.059 0.016 0.000 0.939 263 L HN 0.604 nan 8.230 nan 0.000 0.451 264 K N -0.456 119.946 120.400 0.003 0.000 2.642 264 K HA 0.215 4.537 4.320 0.002 0.000 0.290 264 K C -2.276 174.335 176.600 0.019 0.000 1.006 264 K CA -0.812 55.440 56.287 -0.058 0.000 0.869 264 K CB 1.748 34.161 32.500 -0.145 0.000 1.499 264 K HN 0.088 nan 8.250 nan 0.000 0.403 265 W N 1.803 122.933 121.300 -0.282 0.000 3.167 265 W HA 0.596 5.257 4.660 0.002 0.000 0.324 265 W C -1.647 174.686 176.519 -0.311 0.000 1.230 265 W CA -0.663 56.357 57.345 -0.543 0.000 1.184 265 W CB 1.107 29.680 29.460 -1.478 0.000 1.414 265 W HN 0.700 nan 8.180 nan 0.000 0.551 266 E N 2.251 122.502 120.200 0.085 0.000 2.367 266 E HA 0.524 4.875 4.350 0.002 0.000 0.273 266 E C -2.806 173.943 176.600 0.249 0.000 0.903 266 E CA -2.263 54.136 56.400 -0.001 0.000 0.764 266 E CB 2.913 32.669 29.700 0.093 0.000 1.252 266 E HN 0.002 nan 8.360 nan 0.000 0.446 267 P HA 0.077 nan 4.420 nan 0.000 0.277 267 P C -0.377 177.064 177.300 0.234 0.000 1.240 267 P CA -0.722 62.525 63.100 0.245 0.000 0.798 267 P CB 0.709 32.528 31.700 0.198 0.000 0.979 268 L N 1.837 123.178 121.223 0.197 0.000 2.559 268 L HA 0.301 4.643 4.340 0.002 0.000 0.282 268 L C -0.072 176.965 176.870 0.278 0.000 1.232 268 L CA 0.764 55.759 54.840 0.258 0.000 0.885 268 L CB -0.613 41.540 42.059 0.157 0.000 1.131 268 L HN 0.590 nan 8.230 nan 0.000 0.498 269 A N 3.089 126.125 122.820 0.361 0.000 2.437 269 A HA 0.969 5.290 4.320 0.002 0.000 0.288 269 A C 0.265 177.877 177.584 0.047 0.000 1.201 269 A CA -0.090 51.987 52.037 0.068 0.000 0.795 269 A CB 0.694 19.603 19.000 -0.152 0.000 1.359 269 A HN 1.899 nan 8.150 nan 0.000 0.435 270 G N -1.140 107.660 108.800 0.000 0.000 2.587 270 G HA2 0.105 4.067 3.960 0.002 0.000 0.212 270 G HA3 0.105 4.067 3.960 0.002 0.000 0.212 270 G C 0.584 175.517 174.900 0.054 0.000 1.327 270 G CA 0.761 45.869 45.100 0.013 0.000 0.898 270 G HN 2.146 nan 8.290 nan 0.000 0.551 271 T N -1.349 113.244 114.554 0.065 0.000 3.069 271 T HA 0.644 4.995 4.350 0.002 0.000 0.252 271 T C 1.219 176.020 174.700 0.169 0.000 1.053 271 T CA 1.504 63.675 62.100 0.119 0.000 0.964 271 T CB 0.255 69.206 68.868 0.138 0.000 1.005 271 T HN 2.168 nan 8.240 nan 0.000 0.532 272 A N 1.919 124.753 122.820 0.024 0.000 2.488 272 A HA 0.422 4.743 4.320 0.002 0.000 0.249 272 A C 1.264 178.925 177.584 0.129 0.000 1.083 272 A CA -0.474 51.480 52.037 -0.138 0.000 0.768 272 A CB 0.373 19.232 19.000 -0.235 0.000 1.017 272 A HN 0.172 nan 8.150 nan 0.000 0.496 273 K N 0.816 121.397 120.400 0.302 0.000 2.356 273 K HA 0.084 4.405 4.320 0.002 0.000 0.195 273 K C 0.281 177.177 176.600 0.493 0.000 1.037 273 K CA 0.823 57.324 56.287 0.357 0.000 1.014 273 K CB 0.144 32.811 32.500 0.278 0.000 0.815 273 K HN 0.837 nan 8.250 nan 0.000 0.507 274 H N -0.416 118.832 119.070 0.296 0.000 3.086 274 H HA 0.279 4.836 4.556 0.003 0.000 0.353 274 H C -1.521 173.907 175.328 0.166 0.000 1.134 274 H CA -0.531 55.694 56.048 0.294 0.000 1.248 274 H CB 1.427 31.452 29.762 0.438 0.000 1.878 274 H HN -0.203 nan 8.280 nan 0.000 0.527 275 I N 3.777 124.214 120.570 -0.222 0.000 2.533 275 I HA 0.328 4.500 4.170 0.002 0.000 0.290 275 I C -0.396 175.637 176.117 -0.141 0.000 1.056 275 I CA -0.344 60.889 61.300 -0.112 0.000 1.057 275 I CB 1.942 39.902 38.000 -0.066 0.000 1.240 275 I HN 0.635 nan 8.210 nan 0.000 0.423 276 E N 4.122 124.301 120.200 -0.035 0.000 2.372 276 E HA 0.295 4.646 4.350 0.002 0.000 0.279 276 E C -1.053 175.537 176.600 -0.018 0.000 0.946 276 E CA -0.769 55.629 56.400 -0.004 0.000 0.769 276 E CB 2.195 31.938 29.700 0.071 0.000 1.230 276 E HN 0.481 nan 8.360 nan 0.000 0.442 277 E N 0.266 120.450 120.200 -0.026 0.000 2.197 277 E HA -0.231 4.120 4.350 0.002 0.000 0.184 277 E C -0.804 175.750 176.600 -0.078 0.000 1.439 277 E CA 0.076 56.440 56.400 -0.061 0.000 0.688 277 E CB -1.537 28.102 29.700 -0.102 0.000 1.090 277 E HN 0.339 nan 8.360 nan 0.000 0.341 278 c N 1.361 119.913 118.600 -0.080 0.000 2.653 278 c HA 0.184 4.755 4.570 0.002 0.000 0.421 278 c C 1.162 175.213 174.090 -0.066 0.000 1.334 278 c CA -0.222 56.062 56.329 -0.074 0.000 1.885 278 c CB 0.537 42.994 42.510 -0.088 0.000 2.645 278 c HN 0.412 nan 8.230 nan 0.000 0.601 279 S N 1.944 117.628 115.700 -0.026 0.000 2.474 279 S HA 0.489 4.960 4.470 0.002 0.000 0.321 279 S C -0.309 174.303 174.600 0.020 0.000 1.080 279 S CA -0.456 57.753 58.200 0.016 0.000 1.106 279 S CB 0.396 63.649 63.200 0.088 0.000 0.984 279 S HN 0.860 nan 8.310 nan 0.000 0.464 280 c N 3.167 121.772 118.600 0.009 0.000 2.595 280 c HA 0.941 5.513 4.570 0.002 0.000 0.338 280 c C -0.653 173.488 174.090 0.085 0.000 1.219 280 c CA -1.020 55.299 56.329 -0.016 0.000 1.811 280 c CB 0.386 42.853 42.510 -0.071 0.000 2.313 280 c HN 0.952 nan 8.230 nan 0.000 0.499 281 Y N -1.188 119.085 120.300 -0.046 0.000 2.656 281 Y HA 0.794 5.346 4.550 0.002 0.000 0.334 281 Y C -0.439 175.464 175.900 0.005 0.000 1.179 281 Y CA -0.782 57.311 58.100 -0.012 0.000 1.050 281 Y CB 0.983 39.455 38.460 0.019 0.000 1.308 281 Y HN 0.927 nan 8.280 nan 0.000 0.456 282 G N 0.761 109.631 108.800 0.116 0.000 2.563 282 G HA2 0.678 4.640 3.960 0.002 0.000 0.302 282 G HA3 0.678 4.640 3.960 0.002 0.000 0.302 282 G C -1.959 173.072 174.900 0.219 0.000 1.301 282 G CA -1.054 44.067 45.100 0.035 0.000 0.965 282 G HN 0.989 nan 8.290 nan 0.000 0.480 283 E N -0.523 119.811 120.200 0.224 0.000 2.378 283 E HA 0.518 4.869 4.350 0.002 0.000 0.283 283 E C -0.208 176.497 176.600 0.174 0.000 0.979 283 E CA -1.154 55.455 56.400 0.348 0.000 0.795 283 E CB 0.920 30.857 29.700 0.395 0.000 1.221 283 E HN 0.558 nan 8.360 nan 0.000 0.428 284 R N 1.967 122.556 120.500 0.147 0.000 3.225 284 R HA -0.118 4.224 4.340 0.002 0.000 0.245 284 R C 0.234 176.527 176.300 -0.012 0.000 0.928 284 R CA 0.718 56.852 56.100 0.057 0.000 0.632 284 R CB -2.224 28.102 30.300 0.043 0.000 1.038 284 R HN 1.528 nan 8.270 nan 0.000 0.461 285 A N -0.587 122.180 122.820 -0.087 0.000 2.826 285 A HA -0.291 4.031 4.320 0.002 0.000 0.274 285 A C 0.308 177.746 177.584 -0.243 0.000 1.443 285 A CA 1.939 53.756 52.037 -0.367 0.000 0.833 285 A CB -0.962 17.845 19.000 -0.322 0.000 1.023 285 A HN 0.720 nan 8.150 nan 0.000 0.600 286 E N -0.877 119.251 120.200 -0.120 0.000 2.272 286 E HA 0.720 5.071 4.350 0.002 0.000 0.269 286 E C -0.810 175.728 176.600 -0.103 0.000 0.877 286 E CA -0.883 55.464 56.400 -0.088 0.000 0.755 286 E CB 1.220 30.890 29.700 -0.049 0.000 1.192 286 E HN 0.469 nan 8.360 nan 0.000 0.422 287 I N 3.232 123.734 120.570 -0.114 0.000 2.378 287 I HA 0.285 4.457 4.170 0.002 0.000 0.291 287 I C -0.548 175.419 176.117 -0.249 0.000 0.992 287 I CA -0.476 60.718 61.300 -0.178 0.000 1.154 287 I CB 2.108 40.053 38.000 -0.093 0.000 1.315 287 I HN 0.463 nan 8.210 nan 0.000 0.448 288 T N 4.982 119.235 114.554 -0.501 0.000 2.797 288 T HA 0.413 4.765 4.350 0.002 0.000 0.279 288 T C -0.718 173.749 174.700 -0.388 0.000 0.991 288 T CA -0.347 61.471 62.100 -0.471 0.000 0.979 288 T CB 0.846 69.333 68.868 -0.634 0.000 0.943 288 T HN 0.500 nan 8.240 nan 0.000 0.444 289 c N 3.103 121.591 118.600 -0.187 0.000 2.369 289 c HA 0.669 5.240 4.570 0.002 0.000 0.322 289 c C 0.554 174.606 174.090 -0.064 0.000 1.258 289 c CA -0.818 55.445 56.329 -0.110 0.000 1.487 289 c CB 0.966 43.415 42.510 -0.102 0.000 2.165 289 c HN 0.865 nan 8.230 nan 0.000 0.483 290 T N 2.647 117.187 114.554 -0.024 0.000 2.758 290 T HA 0.523 4.875 4.350 0.002 0.000 0.285 290 T C 0.110 174.794 174.700 -0.026 0.000 0.981 290 T CA -0.214 61.874 62.100 -0.020 0.000 0.965 290 T CB 0.448 69.315 68.868 -0.001 0.000 0.927 290 T HN 0.830 nan 8.240 nan 0.000 0.448 291 c N 2.022 120.597 118.600 -0.043 0.000 3.018 291 c HA 0.759 5.331 4.570 0.002 0.000 0.393 291 c C 0.259 174.339 174.090 -0.016 0.000 2.195 291 c CA -1.190 55.115 56.329 -0.039 0.000 1.696 291 c CB 0.908 43.387 42.510 -0.052 0.000 2.455 291 c HN 0.885 nan 8.230 nan 0.000 0.478 292 R N 1.217 121.720 120.500 0.005 0.000 2.439 292 R HA 0.338 4.680 4.340 0.002 0.000 0.310 292 R C -1.660 174.726 176.300 0.143 0.000 0.955 292 R CA -0.036 56.097 56.100 0.055 0.000 0.853 292 R CB 0.861 31.177 30.300 0.026 0.000 1.171 292 R HN 0.834 nan 8.270 nan 0.000 0.449 293 D N 3.755 124.274 120.400 0.199 0.000 2.441 293 D HA 0.022 4.663 4.640 0.002 0.000 0.221 293 D C 0.083 176.564 176.300 0.300 0.000 1.156 293 D CA -0.006 54.190 54.000 0.326 0.000 0.896 293 D CB 0.741 41.759 40.800 0.363 0.000 1.028 293 D HN 0.687 nan 8.370 nan 0.000 0.509 294 N N 3.275 122.214 118.700 0.399 0.000 2.270 294 N HA -0.135 4.606 4.740 0.002 0.000 0.181 294 N C 1.341 176.925 175.510 0.124 0.000 1.016 294 N CA 0.431 53.613 53.050 0.221 0.000 0.870 294 N CB 0.032 38.666 38.487 0.245 0.000 0.979 294 N HN 0.502 nan 8.380 nan 0.000 0.431 295 W N 1.649 122.791 121.300 -0.264 0.000 2.380 295 W HA -0.084 4.577 4.660 0.002 0.000 0.317 295 W C 1.432 177.899 176.519 -0.087 0.000 1.196 295 W CA 1.707 58.889 57.345 -0.271 0.000 1.307 295 W CB -0.325 28.873 29.460 -0.436 0.000 1.157 295 W HN 0.124 nan 8.180 nan 0.000 0.483 296 Q N -1.570 118.127 119.800 -0.171 0.000 2.171 296 Q HA 0.250 4.591 4.340 0.002 0.000 0.250 296 Q C 0.803 176.713 176.000 -0.149 0.000 0.791 296 Q CA 0.362 55.984 55.803 -0.301 0.000 0.950 296 Q CB 0.864 29.198 28.738 -0.673 0.000 1.151 296 Q HN 0.105 nan 8.270 nan 0.000 0.480 297 G N 0.049 108.832 108.800 -0.028 0.000 2.353 297 G HA2 0.312 4.273 3.960 0.002 0.000 0.284 297 G HA3 0.312 4.273 3.960 0.002 0.000 0.284 297 G C 0.084 175.034 174.900 0.082 0.000 1.172 297 G CA -0.240 44.876 45.100 0.027 0.000 0.854 297 G HN -0.002 nan 8.290 nan 0.000 0.485 298 S N 0.844 116.595 115.700 0.084 0.000 2.511 298 S HA 0.044 4.516 4.470 0.002 0.000 0.214 298 S C 1.042 175.688 174.600 0.077 0.000 0.997 298 S CA -0.381 57.872 58.200 0.088 0.000 0.908 298 S CB -0.049 63.217 63.200 0.109 0.000 0.803 298 S HN 0.839 nan 8.310 nan 0.000 0.504 299 N N 1.702 120.466 118.700 0.106 0.000 2.476 299 N HA 0.249 4.991 4.740 0.002 0.000 0.275 299 N C -0.574 175.058 175.510 0.203 0.000 1.190 299 N CA -0.474 52.638 53.050 0.103 0.000 0.977 299 N CB 0.473 39.019 38.487 0.099 0.000 1.200 299 N HN 0.006 nan 8.380 nan 0.000 0.515 300 R N -0.063 120.536 120.500 0.165 0.000 2.407 300 R HA 0.436 4.777 4.340 0.002 0.000 0.303 300 R C -2.225 174.121 176.300 0.076 0.000 0.981 300 R CA -1.666 54.510 56.100 0.126 0.000 0.905 300 R CB 1.393 31.706 30.300 0.023 0.000 1.099 300 R HN 0.540 nan 8.270 nan 0.000 0.459 301 P HA 0.093 nan 4.420 nan 0.000 0.274 301 P C -0.687 176.488 177.300 -0.209 0.000 1.231 301 P CA -0.219 62.604 63.100 -0.462 0.000 0.790 301 P CB 1.012 32.419 31.700 -0.488 0.000 0.951 302 V N 4.094 123.890 119.914 -0.198 0.000 2.577 302 V HA 0.388 4.510 4.120 0.002 0.000 0.303 302 V C 0.247 176.297 176.094 -0.074 0.000 1.042 302 V CA -0.516 61.727 62.300 -0.095 0.000 0.872 302 V CB 1.761 33.557 31.823 -0.046 0.000 0.998 302 V HN 0.391 nan 8.190 nan 0.000 0.423 303 I N 4.904 125.440 120.570 -0.057 0.000 2.362 303 I HA 0.550 4.721 4.170 0.002 0.000 0.289 303 I C 0.078 176.182 176.117 -0.022 0.000 0.994 303 I CA -0.482 60.810 61.300 -0.014 0.000 1.158 303 I CB 1.606 39.580 38.000 -0.043 0.000 1.315 303 I HN 0.436 nan 8.210 nan 0.000 0.451 304 R N 6.571 127.084 120.500 0.022 0.000 2.387 304 R HA 0.678 5.019 4.340 0.002 0.000 0.314 304 R C -1.058 175.274 176.300 0.055 0.000 0.958 304 R CA -0.629 55.468 56.100 -0.004 0.000 0.846 304 R CB 1.800 32.094 30.300 -0.010 0.000 1.147 304 R HN 0.537 nan 8.270 nan 0.000 0.447 305 I N 1.559 122.146 120.570 0.028 0.000 2.441 305 I HA 0.182 4.354 4.170 0.002 0.000 0.295 305 I C -0.372 175.785 176.117 0.066 0.000 0.994 305 I CA -0.703 60.654 61.300 0.095 0.000 1.144 305 I CB 1.916 39.961 38.000 0.074 0.000 1.314 305 I HN 0.409 nan 8.210 nan 0.000 0.445 306 D N 8.279 128.736 120.400 0.096 0.000 2.443 306 D HA 0.238 4.880 4.640 0.002 0.000 0.221 306 D C -1.802 174.543 176.300 0.075 0.000 1.097 306 D CA -2.286 51.735 54.000 0.035 0.000 0.865 306 D CB 1.695 42.499 40.800 0.007 0.000 1.034 306 D HN 0.208 nan 8.370 nan 0.000 0.511 307 P HA -0.055 nan 4.420 nan 0.000 0.237 307 P C 1.199 178.555 177.300 0.092 0.000 1.178 307 P CA 0.178 63.370 63.100 0.152 0.000 0.766 307 P CB 0.787 32.593 31.700 0.176 0.000 0.876 308 V N 0.720 120.663 119.914 0.048 0.000 2.436 308 V HA 0.025 4.146 4.120 0.002 0.000 0.240 308 V C 2.707 178.772 176.094 -0.049 0.000 1.040 308 V CA 1.872 64.194 62.300 0.037 0.000 1.052 308 V CB -1.466 30.393 31.823 0.061 0.000 0.707 308 V HN 0.049 nan 8.190 nan 0.000 0.469 309 A N -0.961 121.819 122.820 -0.066 0.000 2.119 309 A HA 0.037 4.358 4.320 0.002 0.000 0.217 309 A C 1.341 178.797 177.584 -0.212 0.000 1.153 309 A CA 0.709 52.681 52.037 -0.107 0.000 0.692 309 A CB -0.555 18.399 19.000 -0.076 0.000 0.799 309 A HN 0.546 nan 8.150 nan 0.000 0.458 310 M N 0.345 119.776 119.600 -0.281 0.000 2.399 310 M HA -0.157 4.325 4.480 0.002 0.000 0.191 310 M C 0.003 176.006 176.300 -0.494 0.000 0.732 310 M CA 0.894 55.742 55.300 -0.754 0.000 0.512 310 M CB -2.431 29.519 32.600 -1.084 0.000 1.191 310 M HN 0.674 nan 8.290 nan 0.000 0.894 311 T N -2.693 111.817 114.554 -0.073 0.000 2.865 311 T HA 0.931 5.282 4.350 0.002 0.000 0.294 311 T C -0.600 174.235 174.700 0.225 0.000 1.119 311 T CA -0.705 61.437 62.100 0.070 0.000 1.007 311 T CB 2.982 71.828 68.868 -0.036 0.000 1.225 311 T HN 0.565 nan 8.240 nan 0.000 0.515 312 H N -1.034 118.073 119.070 0.062 0.000 2.960 312 H HA 0.769 5.327 4.556 0.002 0.000 0.323 312 H C -1.379 173.959 175.328 0.017 0.000 1.326 312 H CA -0.606 55.470 56.048 0.047 0.000 1.124 312 H CB 1.358 31.160 29.762 0.067 0.000 1.853 312 H HN 1.066 nan 8.280 nan 0.000 0.536 313 T N -1.138 113.414 114.554 -0.005 0.000 2.841 313 T HA 0.630 4.982 4.350 0.002 0.000 0.296 313 T C -0.608 174.141 174.700 0.082 0.000 1.166 313 T CA -0.431 61.631 62.100 -0.064 0.000 1.007 313 T CB 1.652 70.499 68.868 -0.034 0.000 1.253 313 T HN 1.072 nan 8.240 nan 0.000 0.511 314 S N 0.250 115.973 115.700 0.038 0.000 2.556 314 S HA 0.795 5.267 4.470 0.002 0.000 0.271 314 S C -1.027 173.567 174.600 -0.011 0.000 1.135 314 S CA -0.586 57.630 58.200 0.027 0.000 0.858 314 S CB 2.186 65.417 63.200 0.052 0.000 1.114 314 S HN 1.423 nan 8.310 nan 0.000 0.468 315 Q N 0.756 120.519 119.800 -0.062 0.000 2.776 315 Q HA 0.600 4.942 4.340 0.002 0.000 0.347 315 Q C -1.921 173.984 176.000 -0.157 0.000 0.749 315 Q CA -1.023 54.768 55.803 -0.021 0.000 0.866 315 Q CB 0.494 29.259 28.738 0.045 0.000 1.270 315 Q HN 0.678 nan 8.270 nan 0.000 0.512 316 Y N -0.176 120.140 120.300 0.027 0.000 2.598 316 Y HA 0.563 5.114 4.550 0.003 0.000 0.340 316 Y C -0.162 175.746 175.900 0.014 0.000 1.038 316 Y CA -1.106 57.008 58.100 0.023 0.000 1.100 316 Y CB 1.821 40.298 38.460 0.027 0.000 1.281 316 Y HN 0.461 nan 8.280 nan 0.000 0.488 317 I N 1.954 122.627 120.570 0.170 0.000 2.517 317 I HA -0.109 4.063 4.170 0.002 0.000 0.285 317 I C 0.503 176.671 176.117 0.085 0.000 1.106 317 I CA 0.095 61.447 61.300 0.086 0.000 1.402 317 I CB 0.470 38.494 38.000 0.040 0.000 1.399 317 I HN 0.839 nan 8.210 nan 0.000 0.535 318 c N 3.468 122.103 118.600 0.057 0.000 2.425 318 c HA -0.115 4.457 4.570 0.002 0.000 0.277 318 c C 1.902 175.986 174.090 -0.009 0.000 1.280 318 c CA 0.315 56.664 56.329 0.034 0.000 1.744 318 c CB -0.793 41.732 42.510 0.026 0.000 1.989 318 c HN 0.875 nan 8.230 nan 0.000 0.491 319 S N 1.730 117.414 115.700 -0.026 0.000 2.561 319 S HA -0.010 4.462 4.470 0.002 0.000 0.294 319 S C -0.896 173.635 174.600 -0.114 0.000 1.294 319 S CA -0.520 57.642 58.200 -0.063 0.000 1.055 319 S CB 0.699 63.860 63.200 -0.065 0.000 0.819 319 S HN 0.381 nan 8.310 nan 0.000 0.503 320 P HA 0.053 nan 4.420 nan 0.000 0.241 320 P C -0.031 177.141 177.300 -0.213 0.000 1.191 320 P CA 0.240 63.208 63.100 -0.221 0.000 0.771 320 P CB -0.076 31.522 31.700 -0.169 0.000 0.929 321 V N 2.746 122.566 119.914 -0.155 0.000 2.326 321 V HA 0.035 4.156 4.120 0.002 0.000 0.249 321 V C 0.980 176.986 176.094 -0.147 0.000 1.114 321 V CA -0.131 62.084 62.300 -0.142 0.000 1.028 321 V CB -0.802 30.948 31.823 -0.122 0.000 1.170 321 V HN 0.005 nan 8.190 nan 0.000 0.494 322 L N 4.772 125.896 121.223 -0.164 0.000 2.410 322 L HA 0.234 4.575 4.340 0.002 0.000 0.273 322 L C 1.369 178.175 176.870 -0.106 0.000 1.152 322 L CA 0.233 54.990 54.840 -0.137 0.000 0.855 322 L CB 0.857 42.828 42.059 -0.146 0.000 1.129 322 L HN 0.738 nan 8.230 nan 0.000 0.463 323 T N -3.670 110.832 114.554 -0.086 0.000 3.084 323 T HA 0.135 4.487 4.350 0.002 0.000 0.270 323 T C 0.247 174.910 174.700 -0.062 0.000 1.008 323 T CA -0.534 61.504 62.100 -0.103 0.000 0.900 323 T CB 0.168 68.945 68.868 -0.151 0.000 1.084 323 T HN 0.449 nan 8.240 nan 0.000 0.538 324 D N 1.840 122.230 120.400 -0.016 0.000 2.511 324 D HA 0.385 5.026 4.640 0.002 0.000 0.276 324 D C -0.509 175.806 176.300 0.025 0.000 1.220 324 D CA -0.464 53.546 54.000 0.017 0.000 1.077 324 D CB 1.118 41.947 40.800 0.048 0.000 1.126 324 D HN 0.316 nan 8.370 nan 0.000 0.583 325 N N 0.032 118.764 118.700 0.054 0.000 2.521 325 N HA 0.187 4.928 4.740 0.002 0.000 0.269 325 N C -3.043 172.515 175.510 0.081 0.000 1.079 325 N CA -1.068 52.021 53.050 0.065 0.000 0.980 325 N CB 2.470 41.006 38.487 0.082 0.000 1.667 325 N HN 0.076 nan 8.380 nan 0.000 0.498 326 P HA 0.250 nan 4.420 nan 0.000 0.273 326 P C -0.918 176.411 177.300 0.048 0.000 1.250 326 P CA 0.066 63.201 63.100 0.057 0.000 0.793 326 P CB 0.942 32.674 31.700 0.053 0.000 1.011 327 R N -1.437 119.086 120.500 0.039 0.000 2.690 327 R HA 0.598 4.940 4.340 0.002 0.000 0.269 327 R C -3.085 173.236 176.300 0.035 0.000 1.037 327 R CA -1.965 54.158 56.100 0.038 0.000 0.877 327 R CB 0.555 30.868 30.300 0.023 0.000 1.255 327 R HN 0.162 nan 8.270 nan 0.000 0.467 328 P HA 0.115 nan 4.420 nan 0.000 0.277 328 P C -0.788 176.526 177.300 0.024 0.000 1.271 328 P CA -0.542 62.589 63.100 0.052 0.000 0.795 328 P CB 0.455 32.215 31.700 0.100 0.000 1.101 329 N N 0.398 119.107 118.700 0.016 0.000 2.415 329 N HA 0.031 4.773 4.740 0.002 0.000 0.248 329 N C -0.159 175.326 175.510 -0.041 0.000 1.271 329 N CA 0.272 53.315 53.050 -0.012 0.000 0.913 329 N CB -0.126 38.357 38.487 -0.008 0.000 1.129 329 N HN 0.358 nan 8.380 nan 0.000 0.444 330 D N 1.472 121.829 120.400 -0.072 0.000 2.425 330 D HA 0.164 4.805 4.640 0.002 0.000 0.247 330 D C -1.485 174.746 176.300 -0.114 0.000 1.147 330 D CA -0.446 53.478 54.000 -0.125 0.000 0.879 330 D CB 0.489 41.221 40.800 -0.113 0.000 1.179 330 D HN 0.333 nan 8.370 nan 0.000 0.456 331 P HA 0.211 nan 4.420 nan 0.000 0.310 331 P C 0.464 177.702 177.300 -0.104 0.000 1.309 331 P CA -0.234 62.802 63.100 -0.107 0.000 0.769 331 P CB 0.612 32.238 31.700 -0.123 0.000 1.327 332 T N -4.162 110.356 114.554 -0.061 0.000 3.022 332 T HA 0.261 4.612 4.350 0.002 0.000 0.250 332 T C 0.689 175.357 174.700 -0.055 0.000 1.060 332 T CA 0.022 62.090 62.100 -0.055 0.000 1.013 332 T CB -0.313 68.536 68.868 -0.031 0.000 0.982 332 T HN 0.278 nan 8.240 nan 0.000 0.508 336 K N -0.729 119.725 120.400 0.089 0.000 2.443 336 K HA 0.477 4.799 4.320 0.002 0.000 0.252 336 K C -0.081 176.543 176.600 0.040 0.000 0.933 336 K CA -0.786 55.533 56.287 0.053 0.000 0.792 336 K CB 2.165 34.672 32.500 0.013 0.000 1.185 336 K HN 0.447 nan 8.250 nan 0.000 0.425 337 c N 1.483 120.115 118.600 0.053 0.000 2.507 337 c HA 0.041 4.612 4.570 0.002 0.000 0.280 337 c C 1.039 175.231 174.090 0.170 0.000 1.345 337 c CA 0.235 56.624 56.329 0.100 0.000 1.736 337 c CB -0.680 41.869 42.510 0.066 0.000 2.060 337 c HN 0.848 nan 8.230 nan 0.000 0.498 338 N N 0.076 118.848 118.700 0.120 0.000 2.365 338 N HA 0.212 4.953 4.740 0.002 0.000 0.257 338 N C -1.293 174.288 175.510 0.118 0.000 1.287 338 N CA 0.111 53.268 53.050 0.179 0.000 0.882 338 N CB 0.496 39.043 38.487 0.101 0.000 1.250 338 N HN 0.353 nan 8.380 nan 0.000 0.507 339 D N -0.316 120.001 120.400 -0.139 0.000 2.623 339 D HA 0.212 4.854 4.640 0.002 0.000 0.241 339 D C -2.856 172.851 176.300 -0.987 0.000 1.241 339 D CA -1.335 52.437 54.000 -0.380 0.000 0.788 339 D CB 2.593 43.263 40.800 -0.217 0.000 1.413 339 D HN -0.191 nan 8.370 nan 0.000 0.429 340 P HA 0.075 nan 4.420 nan 0.000 0.271 340 P C -0.702 176.338 177.300 -0.434 0.000 1.216 340 P CA -0.130 62.501 63.100 -0.782 0.000 0.771 340 P CB 0.270 31.722 31.700 -0.414 0.000 0.864 341 Y N 6.331 126.421 120.300 -0.350 0.000 2.393 341 Y HA 0.211 4.763 4.550 0.002 0.000 0.338 341 Y C -1.761 174.038 175.900 -0.169 0.000 1.029 341 Y CA -1.856 56.117 58.100 -0.212 0.000 1.239 341 Y CB 0.395 38.768 38.460 -0.145 0.000 1.170 341 Y HN 0.342 nan 8.280 nan 0.000 0.515 342 P HA 0.311 nan 4.420 nan 0.000 0.275 342 P C 0.231 177.416 177.300 -0.191 0.000 1.266 342 P CA 0.842 63.734 63.100 -0.347 0.000 0.793 342 P CB 1.533 33.011 31.700 -0.369 0.000 1.074 343 G N -0.665 108.068 108.800 -0.112 0.000 2.545 343 G HA2 -0.123 3.838 3.960 0.002 0.000 0.195 343 G HA3 -0.123 3.838 3.960 0.002 0.000 0.195 343 G C -0.039 174.854 174.900 -0.012 0.000 1.009 343 G CA -0.368 44.709 45.100 -0.038 0.000 0.703 343 G HN 0.622 nan 8.290 nan 0.000 0.479 344 N N 1.034 119.728 118.700 -0.010 0.000 2.397 344 N HA 0.428 5.170 4.740 0.002 0.000 0.291 344 N C -1.657 173.855 175.510 0.003 0.000 1.065 344 N CA -0.558 52.498 53.050 0.009 0.000 0.884 344 N CB 1.668 40.174 38.487 0.030 0.000 1.551 344 N HN 0.216 nan 8.380 nan 0.000 0.487 345 N N 0.547 119.258 118.700 0.019 0.000 2.362 345 N HA 0.338 5.080 4.740 0.002 0.000 0.299 345 N C -0.385 175.169 175.510 0.073 0.000 1.170 345 N CA -0.445 52.630 53.050 0.043 0.000 0.825 345 N CB 1.041 39.563 38.487 0.058 0.000 1.299 345 N HN 0.511 nan 8.380 nan 0.000 0.502 346 N N -0.095 118.673 118.700 0.112 0.000 2.714 346 N HA -0.245 4.497 4.740 0.002 0.000 0.252 346 N C -1.070 174.485 175.510 0.075 0.000 1.014 346 N CA 0.551 53.657 53.050 0.094 0.000 0.735 346 N CB -0.680 37.853 38.487 0.076 0.000 0.924 346 N HN 0.543 nan 8.380 nan 0.000 0.540 347 N N -0.988 117.763 118.700 0.084 0.000 3.348 347 N HA 0.751 5.492 4.740 0.002 0.000 0.233 347 N C -0.651 174.918 175.510 0.098 0.000 1.440 347 N CA 0.437 53.539 53.050 0.086 0.000 0.887 347 N CB 1.609 40.138 38.487 0.070 0.000 1.410 347 N HN 0.271 nan 8.380 nan 0.000 0.502 348 G N -0.828 108.036 108.800 0.107 0.000 2.323 348 G HA2 0.474 4.435 3.960 0.002 0.000 0.291 348 G HA3 0.474 4.435 3.960 0.002 0.000 0.291 348 G C -2.065 172.909 174.900 0.124 0.000 1.278 348 G CA 0.163 45.326 45.100 0.105 0.000 0.860 348 G HN 0.923 nan 8.290 nan 0.000 0.504 349 V N -0.199 119.768 119.914 0.089 0.000 2.969 349 V HA 0.706 4.827 4.120 0.002 0.000 0.304 349 V C -0.355 175.661 176.094 -0.130 0.000 1.192 349 V CA -0.816 61.536 62.300 0.086 0.000 0.962 349 V CB 1.895 33.830 31.823 0.187 0.000 1.045 349 V HN 1.069 nan 8.190 nan 0.000 0.428 350 K N 3.550 123.595 120.400 -0.592 0.000 2.451 350 K HA 0.582 4.903 4.320 0.002 0.000 0.280 350 K C 0.053 176.529 176.600 -0.206 0.000 1.020 350 K CA 0.881 56.826 56.287 -0.571 0.000 1.008 350 K CB 0.707 32.539 32.500 -1.114 0.000 0.917 350 K HN 1.020 nan 8.250 nan 0.000 0.478 351 G N 2.505 111.264 108.800 -0.069 0.000 2.827 351 G HA2 0.696 4.657 3.960 0.002 0.000 0.296 351 G HA3 0.696 4.657 3.960 0.002 0.000 0.296 351 G C -1.542 173.427 174.900 0.115 0.000 1.362 351 G CA -0.809 44.322 45.100 0.051 0.000 0.809 351 G HN 0.671 nan 8.290 nan 0.000 0.522 352 F N -1.349 118.555 119.950 -0.077 0.000 2.877 352 F HA 0.860 5.389 4.527 0.003 0.000 0.319 352 F C -0.553 175.188 175.800 -0.099 0.000 1.174 352 F CA -0.703 57.236 58.000 -0.103 0.000 0.903 352 F CB 1.525 40.439 39.000 -0.144 0.000 1.357 352 F HN 1.235 nan 8.300 nan 0.000 0.472 353 S N -0.375 115.180 115.700 -0.241 0.000 2.587 353 S HA 0.676 5.148 4.470 0.002 0.000 0.269 353 S C -2.472 172.082 174.600 -0.077 0.000 1.154 353 S CA -0.800 57.253 58.200 -0.245 0.000 0.824 353 S CB 1.482 64.597 63.200 -0.143 0.000 1.118 353 S HN 0.874 nan 8.310 nan 0.000 0.462 354 Y N 0.755 121.146 120.300 0.153 0.000 2.338 354 Y HA 0.549 5.101 4.550 0.002 0.000 0.328 354 Y C -0.583 175.425 175.900 0.179 0.000 0.965 354 Y CA -0.707 57.434 58.100 0.068 0.000 1.208 354 Y CB 1.634 40.110 38.460 0.027 0.000 1.132 354 Y HN 0.597 nan 8.280 nan 0.000 0.469 355 L N 4.272 125.704 121.223 0.349 0.000 2.283 355 L HA 0.399 4.741 4.340 0.002 0.000 0.281 355 L C -0.532 176.495 176.870 0.262 0.000 1.033 355 L CA -0.184 54.808 54.840 0.253 0.000 0.848 355 L CB 0.801 42.973 42.059 0.189 0.000 1.226 355 L HN 0.553 nan 8.230 nan 0.000 0.429 356 D N 2.718 123.246 120.400 0.214 0.000 2.968 356 D HA 0.402 5.043 4.640 0.002 0.000 0.301 356 D C 0.735 177.109 176.300 0.123 0.000 1.226 356 D CA 0.611 54.719 54.000 0.181 0.000 0.746 356 D CB 0.680 41.603 40.800 0.205 0.000 1.278 356 D HN 0.612 nan 8.370 nan 0.000 0.544 357 G N 0.177 109.033 108.800 0.094 0.000 2.591 357 G HA2 -0.374 3.587 3.960 0.002 0.000 0.298 357 G HA3 -0.374 3.587 3.960 0.002 0.000 0.298 357 G C 1.399 176.330 174.900 0.051 0.000 1.195 357 G CA 1.220 46.358 45.100 0.063 0.000 0.989 357 G HN 0.983 nan 8.290 nan 0.000 0.551 358 V N -1.365 118.574 119.914 0.041 0.000 2.626 358 V HA 0.104 4.225 4.120 0.002 0.000 0.252 358 V C 1.733 177.850 176.094 0.038 0.000 1.067 358 V CA 2.620 64.934 62.300 0.023 0.000 1.081 358 V CB -0.555 31.282 31.823 0.023 0.000 0.686 358 V HN 0.723 nan 8.190 nan 0.000 0.468 359 N N 1.149 119.902 118.700 0.088 0.000 2.878 359 N HA 0.083 4.825 4.740 0.002 0.000 0.282 359 N C -0.194 175.461 175.510 0.242 0.000 1.284 359 N CA 0.197 53.344 53.050 0.163 0.000 1.053 359 N CB -0.724 37.841 38.487 0.130 0.000 1.382 359 N HN 0.565 nan 8.380 nan 0.000 0.529 360 T N 0.372 115.012 114.554 0.143 0.000 2.767 360 T HA 0.353 4.704 4.350 0.002 0.000 0.284 360 T C -0.972 173.798 174.700 0.116 0.000 0.973 360 T CA -0.193 62.010 62.100 0.172 0.000 0.996 360 T CB 0.530 69.442 68.868 0.073 0.000 0.927 360 T HN 0.191 nan 8.240 nan 0.000 0.456 361 W N 3.308 124.702 121.300 0.156 0.000 2.839 361 W HA 0.624 5.286 4.660 0.003 0.000 0.334 361 W C -1.046 175.485 176.519 0.020 0.000 1.064 361 W CA -0.808 56.632 57.345 0.159 0.000 1.236 361 W CB 1.168 30.861 29.460 0.388 0.000 1.405 361 W HN 0.354 nan 8.180 nan 0.000 0.478 362 L N 3.200 124.480 121.223 0.094 0.000 2.334 362 L HA 0.895 5.237 4.340 0.002 0.000 0.276 362 L C 0.664 177.344 176.870 -0.317 0.000 1.014 362 L CA -1.019 53.723 54.840 -0.164 0.000 0.815 362 L CB 1.302 43.266 42.059 -0.159 0.000 1.268 362 L HN 0.548 nan 8.230 nan 0.000 0.428 363 G N 1.857 110.263 108.800 -0.656 0.000 2.417 363 G HA2 0.828 4.789 3.960 0.002 0.000 0.334 363 G HA3 0.828 4.789 3.960 0.002 0.000 0.334 363 G C -0.988 173.553 174.900 -0.598 0.000 1.150 363 G CA -0.506 44.184 45.100 -0.682 0.000 0.923 363 G HN 0.809 nan 8.290 nan 0.000 0.485 364 R N -0.953 119.011 120.500 -0.894 0.000 2.753 364 R HA 0.509 4.850 4.340 0.002 0.000 0.272 364 R C -0.559 175.271 176.300 -0.783 0.000 1.034 364 R CA -0.786 54.934 56.100 -0.633 0.000 0.869 364 R CB 0.269 30.367 30.300 -0.336 0.000 1.264 364 R HN 0.686 nan 8.270 nan 0.000 0.481 365 T N -0.527 113.839 114.554 -0.313 0.000 2.898 365 T HA 0.278 4.630 4.350 0.002 0.000 0.301 365 T C 1.439 176.068 174.700 -0.120 0.000 1.049 365 T CA -0.682 61.353 62.100 -0.109 0.000 1.095 365 T CB 0.616 69.526 68.868 0.070 0.000 0.976 365 T HN 0.550 nan 8.240 nan 0.000 0.539 366 I N 0.977 121.512 120.570 -0.058 0.000 2.286 366 I HA -0.044 4.128 4.170 0.002 0.000 0.245 366 I C 1.981 178.084 176.117 -0.023 0.000 1.104 366 I CA 0.615 61.886 61.300 -0.048 0.000 1.397 366 I CB -0.274 37.714 38.000 -0.020 0.000 1.072 366 I HN 0.701 nan 8.210 nan 0.000 0.417 367 S N 1.272 116.977 115.700 0.009 0.000 2.562 367 S HA 0.101 4.573 4.470 0.002 0.000 0.281 367 S C 1.067 175.681 174.600 0.023 0.000 1.333 367 S CA -0.458 57.756 58.200 0.023 0.000 1.052 367 S CB 0.609 63.843 63.200 0.056 0.000 0.884 367 S HN 0.333 nan 8.310 nan 0.000 0.506 368 I N 2.237 122.818 120.570 0.018 0.000 3.603 368 I HA 0.348 4.520 4.170 0.002 0.000 0.297 368 I C 1.493 177.632 176.117 0.036 0.000 1.269 368 I CA 0.511 61.822 61.300 0.018 0.000 1.361 368 I CB -0.186 37.818 38.000 0.007 0.000 1.063 368 I HN 0.555 nan 8.210 nan 0.000 0.448 369 A N 0.957 123.806 122.820 0.048 0.000 2.035 369 A HA 0.366 4.687 4.320 0.002 0.000 0.208 369 A C 1.235 178.869 177.584 0.083 0.000 1.206 369 A CA 0.790 52.862 52.037 0.059 0.000 0.773 369 A CB -0.151 18.881 19.000 0.054 0.000 0.878 369 A HN 0.573 nan 8.150 nan 0.000 0.469 370 S N -1.583 114.185 115.700 0.113 0.000 2.671 370 S HA 0.568 5.040 4.470 0.002 0.000 0.277 370 S C -0.729 173.990 174.600 0.199 0.000 1.165 370 S CA -0.842 57.453 58.200 0.159 0.000 0.822 370 S CB 0.828 64.162 63.200 0.223 0.000 1.150 370 S HN 0.213 nan 8.310 nan 0.000 0.479 371 R N 1.110 121.753 120.500 0.238 0.000 4.164 371 R HA 0.420 4.762 4.340 0.002 0.000 0.195 371 R C -0.382 176.162 176.300 0.406 0.000 1.712 371 R CA -0.009 56.257 56.100 0.276 0.000 1.457 371 R CB -0.066 30.372 30.300 0.231 0.000 1.387 371 R HN 0.475 nan 8.270 nan 0.000 0.785 372 S N 0.630 116.512 115.700 0.304 0.000 2.502 372 S HA 0.657 5.129 4.470 0.002 0.000 0.304 372 S C -0.005 174.671 174.600 0.127 0.000 1.097 372 S CA 0.087 58.409 58.200 0.203 0.000 1.045 372 S CB 1.411 64.658 63.200 0.079 0.000 1.019 372 S HN 0.820 nan 8.310 nan 0.000 0.481 373 G N 2.632 111.500 108.800 0.113 0.000 2.880 373 G HA2 -0.155 3.806 3.960 0.002 0.000 0.617 373 G HA3 -0.155 3.806 3.960 0.002 0.000 0.617 373 G C -1.272 173.768 174.900 0.232 0.000 1.493 373 G CA -0.080 45.095 45.100 0.125 0.000 0.916 373 G HN 1.101 nan 8.290 nan 0.000 0.553 374 Y N 0.389 120.738 120.300 0.081 0.000 2.474 374 Y HA 0.528 5.080 4.550 0.002 0.000 0.326 374 Y C -0.326 175.618 175.900 0.074 0.000 1.160 374 Y CA -0.116 58.033 58.100 0.081 0.000 1.056 374 Y CB 1.533 40.069 38.460 0.127 0.000 1.330 374 Y HN 1.079 nan 8.280 nan 0.000 0.447 375 E N 4.963 124.969 120.200 -0.323 0.000 2.408 375 E HA 0.613 4.964 4.350 0.002 0.000 0.275 375 E C -1.724 174.759 176.600 -0.196 0.000 0.935 375 E CA -1.298 55.043 56.400 -0.099 0.000 0.775 375 E CB 2.396 32.056 29.700 -0.066 0.000 1.277 375 E HN 0.354 nan 8.360 nan 0.000 0.455 376 M N 2.320 121.927 119.600 0.012 0.000 2.294 376 M HA 0.467 4.949 4.480 0.002 0.000 0.335 376 M C -1.029 175.455 176.300 0.307 0.000 1.079 376 M CA -0.765 54.581 55.300 0.078 0.000 0.982 376 M CB 1.058 33.673 32.600 0.025 0.000 1.651 376 M HN 0.609 nan 8.290 nan 0.000 0.437 377 L N 2.451 123.794 121.223 0.200 0.000 2.385 377 L HA 0.509 4.851 4.340 0.002 0.000 0.273 377 L C 0.054 176.742 176.870 -0.303 0.000 0.990 377 L CA -0.711 54.117 54.840 -0.020 0.000 0.821 377 L CB 2.305 44.308 42.059 -0.093 0.000 1.279 377 L HN 0.617 nan 8.230 nan 0.000 0.412 378 K N 2.956 122.835 120.400 -0.868 0.000 2.285 378 K HA 0.447 4.768 4.320 0.002 0.000 0.286 378 K C -1.191 175.089 176.600 -0.533 0.000 1.072 378 K CA -0.316 55.225 56.287 -1.244 0.000 0.913 378 K CB 0.858 32.433 32.500 -1.541 0.000 1.067 378 K HN 0.389 nan 8.250 nan 0.000 0.479 379 V N 7.614 127.314 119.914 -0.356 0.000 2.327 379 V HA 0.223 4.345 4.120 0.002 0.000 0.272 379 V C -2.353 173.658 176.094 -0.138 0.000 1.019 379 V CA -2.079 60.103 62.300 -0.197 0.000 0.814 379 V CB 1.010 32.749 31.823 -0.140 0.000 1.040 379 V HN 0.803 nan 8.190 nan 0.000 0.440 380 P HA 0.077 nan 4.420 nan 0.000 0.261 380 P C 0.557 177.836 177.300 -0.037 0.000 1.183 380 P CA 0.603 63.662 63.100 -0.068 0.000 0.761 380 P CB 0.150 31.814 31.700 -0.059 0.000 0.785 381 N N 1.328 120.023 118.700 -0.008 0.000 2.714 381 N HA -0.269 4.473 4.740 0.002 0.000 0.250 381 N C 1.104 176.615 175.510 0.001 0.000 1.117 381 N CA 1.009 54.062 53.050 0.006 0.000 0.719 381 N CB -1.448 37.041 38.487 0.003 0.000 1.081 381 N HN 0.526 nan 8.380 nan 0.000 0.557 382 A N 0.528 123.344 122.820 -0.007 0.000 1.927 382 A HA -0.196 4.126 4.320 0.002 0.000 0.220 382 A C 2.288 179.875 177.584 0.005 0.000 1.185 382 A CA 1.872 53.900 52.037 -0.015 0.000 0.639 382 A CB -0.362 18.624 19.000 -0.024 0.000 0.820 382 A HN 0.335 nan 8.150 nan 0.000 0.451 383 L N 0.122 121.360 121.223 0.025 0.000 2.079 383 L HA -0.123 4.219 4.340 0.002 0.000 0.210 383 L C 2.387 179.277 176.870 0.033 0.000 1.081 383 L CA 2.924 57.785 54.840 0.035 0.000 0.752 383 L CB -0.503 41.584 42.059 0.047 0.000 0.896 383 L HN 0.586 nan 8.230 nan 0.000 0.433 384 T N -5.255 109.314 114.554 0.025 0.000 3.010 384 T HA 0.145 4.496 4.350 0.002 0.000 0.257 384 T C 0.425 175.133 174.700 0.014 0.000 1.020 384 T CA -0.084 62.029 62.100 0.023 0.000 0.938 384 T CB -0.162 68.719 68.868 0.022 0.000 1.049 384 T HN 0.222 nan 8.240 nan 0.000 0.522 385 D N 2.893 123.296 120.400 0.005 0.000 2.427 385 D HA 0.212 4.853 4.640 0.002 0.000 0.226 385 D C 0.260 176.554 176.300 -0.011 0.000 1.076 385 D CA -0.605 53.393 54.000 -0.004 0.000 0.849 385 D CB 1.264 42.058 40.800 -0.011 0.000 1.052 385 D HN 0.232 nan 8.370 nan 0.000 0.515 386 D N 2.589 122.985 120.400 -0.007 0.000 2.378 386 D HA -0.079 4.563 4.640 0.002 0.000 0.227 386 D C 0.542 176.825 176.300 -0.029 0.000 1.012 386 D CA 0.580 54.572 54.000 -0.013 0.000 0.905 386 D CB 0.120 40.920 40.800 0.001 0.000 0.895 386 D HN 0.324 nan 8.370 nan 0.000 0.532 387 K N -0.233 120.149 120.400 -0.030 0.000 2.477 387 K HA 0.106 4.427 4.320 0.002 0.000 0.208 387 K C -0.125 176.448 176.600 -0.046 0.000 1.117 387 K CA -0.158 56.107 56.287 -0.038 0.000 1.039 387 K CB 0.974 33.458 32.500 -0.027 0.000 0.937 387 K HN 0.105 nan 8.250 nan 0.000 0.570 388 S N 1.724 117.396 115.700 -0.046 0.000 2.544 388 S HA 0.138 4.609 4.470 0.002 0.000 0.290 388 S C -0.000 174.558 174.600 -0.070 0.000 1.276 388 S CA -0.177 57.990 58.200 -0.054 0.000 1.075 388 S CB 0.794 63.964 63.200 -0.050 0.000 0.849 388 S HN -0.028 nan 8.310 nan 0.000 0.494 389 K N 2.060 122.417 120.400 -0.071 0.000 2.350 389 K HA 0.573 4.894 4.320 0.002 0.000 0.241 389 K C -2.999 173.545 176.600 -0.095 0.000 0.994 389 K CA -2.426 53.813 56.287 -0.080 0.000 0.839 389 K CB 1.036 33.496 32.500 -0.066 0.000 1.244 389 K HN 0.308 nan 8.250 nan 0.000 0.443 390 P HA 0.056 nan 4.420 nan 0.000 0.268 390 P C 0.359 177.591 177.300 -0.113 0.000 1.205 390 P CA 0.180 63.203 63.100 -0.128 0.000 0.771 390 P CB 0.440 32.074 31.700 -0.111 0.000 0.858 391 T N -1.708 112.757 114.554 -0.148 0.000 3.003 391 T HA 0.225 4.577 4.350 0.002 0.000 0.261 391 T C 0.310 174.959 174.700 -0.085 0.000 1.003 391 T CA -0.021 62.017 62.100 -0.104 0.000 0.917 391 T CB 0.283 69.091 68.868 -0.100 0.000 1.084 391 T HN 0.494 nan 8.240 nan 0.000 0.522 395 Q N -0.389 119.681 119.800 0.450 0.000 2.281 395 Q HA 0.531 4.873 4.340 0.002 0.000 0.263 395 Q C -1.162 175.018 176.000 0.301 0.000 0.989 395 Q CA -0.526 55.517 55.803 0.400 0.000 0.852 395 Q CB 1.985 31.033 28.738 0.517 0.000 1.337 395 Q HN 0.571 nan 8.270 nan 0.000 0.418 396 T N 4.845 119.554 114.554 0.257 0.000 2.832 396 T HA 0.272 4.624 4.350 0.002 0.000 0.296 396 T C 0.902 175.780 174.700 0.298 0.000 0.968 396 T CA -0.303 61.930 62.100 0.221 0.000 1.107 396 T CB 0.471 69.439 68.868 0.168 0.000 0.916 396 T HN 0.476 nan 8.240 nan 0.000 0.517 397 I N 2.328 123.095 120.570 0.328 0.000 3.300 397 I HA 0.201 4.372 4.170 0.002 0.000 0.279 397 I C 0.456 176.800 176.117 0.380 0.000 1.172 397 I CA 0.652 62.213 61.300 0.434 0.000 1.431 397 I CB -0.081 38.232 38.000 0.522 0.000 1.240 397 I HN 0.290 nan 8.210 nan 0.000 0.453 398 V N 2.965 123.062 119.914 0.305 0.000 2.686 398 V HA 0.383 4.505 4.120 0.002 0.000 0.306 398 V C 0.061 176.234 176.094 0.132 0.000 1.065 398 V CA -0.767 61.661 62.300 0.214 0.000 0.894 398 V CB 2.741 34.711 31.823 0.245 0.000 1.004 398 V HN 0.037 nan 8.190 nan 0.000 0.424 399 L N 2.714 123.971 121.223 0.056 0.000 2.483 399 L HA 0.188 4.530 4.340 0.002 0.000 0.275 399 L C 1.763 178.623 176.870 -0.016 0.000 1.220 399 L CA 0.273 55.121 54.840 0.013 0.000 0.833 399 L CB 0.141 42.184 42.059 -0.027 0.000 1.102 399 L HN 0.790 nan 8.230 nan 0.000 0.490 400 N N 0.076 118.759 118.700 -0.029 0.000 2.519 400 N HA -0.126 4.615 4.740 0.002 0.000 0.186 400 N C 0.929 176.351 175.510 -0.147 0.000 1.062 400 N CA 1.088 54.103 53.050 -0.059 0.000 0.910 400 N CB 0.263 38.724 38.487 -0.044 0.000 0.958 400 N HN 0.802 nan 8.380 nan 0.000 0.445 401 T N -3.120 111.339 114.554 -0.159 0.000 3.163 401 T HA 0.206 4.557 4.350 0.002 0.000 0.252 401 T C -0.252 174.237 174.700 -0.351 0.000 1.056 401 T CA -0.261 61.693 62.100 -0.245 0.000 0.947 401 T CB 0.313 69.083 68.868 -0.164 0.000 1.016 401 T HN -0.051 nan 8.240 nan 0.000 0.554 402 D N 0.274 120.487 120.400 -0.310 0.000 2.575 402 D HA 0.295 4.937 4.640 0.002 0.000 0.236 402 D C -0.940 175.215 176.300 -0.243 0.000 1.075 402 D CA -0.667 53.151 54.000 -0.303 0.000 0.860 402 D CB 1.521 42.265 40.800 -0.093 0.000 1.475 402 D HN 0.354 nan 8.370 nan 0.000 0.474 403 W N 1.438 122.772 121.300 0.055 0.000 2.238 403 W HA 0.223 4.885 4.660 0.002 0.000 0.321 403 W C 1.352 177.929 176.519 0.096 0.000 1.293 403 W CA -0.330 57.054 57.345 0.065 0.000 1.204 403 W CB 0.783 30.268 29.460 0.042 0.000 1.167 403 W HN 0.282 nan 8.180 nan 0.000 0.553 404 S N 1.986 117.930 115.700 0.406 0.000 3.831 404 S HA 0.979 5.450 4.470 0.002 0.000 0.222 404 S C 0.286 175.049 174.600 0.273 0.000 1.036 404 S CA -0.115 58.269 58.200 0.307 0.000 1.519 404 S CB 1.298 64.706 63.200 0.347 0.000 1.039 404 S HN 0.868 nan 8.310 nan 0.000 0.690 405 G N -0.665 108.299 108.800 0.274 0.000 2.564 405 G HA2 0.291 4.253 3.960 0.002 0.000 0.139 405 G HA3 0.291 4.253 3.960 0.002 0.000 0.139 405 G C -1.660 173.472 174.900 0.387 0.000 1.147 405 G CA -0.748 44.516 45.100 0.273 0.000 1.031 405 G HN 0.528 nan 8.290 nan 0.000 0.482 406 Y N 1.677 122.072 120.300 0.159 0.000 2.511 406 Y HA 0.514 5.066 4.550 0.002 0.000 0.347 406 Y C 1.242 177.204 175.900 0.104 0.000 1.257 406 Y CA -0.302 57.901 58.100 0.172 0.000 1.469 406 Y CB 1.005 39.602 38.460 0.229 0.000 1.353 406 Y HN 0.820 nan 8.280 nan 0.000 0.617 407 S N -0.100 115.668 115.700 0.115 0.000 2.541 407 S HA 0.931 5.403 4.470 0.002 0.000 0.271 407 S C -0.516 173.867 174.600 -0.362 0.000 1.133 407 S CA -0.392 57.650 58.200 -0.263 0.000 0.876 407 S CB 2.153 65.314 63.200 -0.064 0.000 1.105 407 S HN 1.028 nan 8.310 nan 0.000 0.470 408 G N 0.526 108.676 108.800 -1.083 0.000 2.660 408 G HA2 0.664 4.626 3.960 0.002 0.000 0.290 408 G HA3 0.664 4.626 3.960 0.002 0.000 0.290 408 G C -1.019 173.518 174.900 -0.604 0.000 1.432 408 G CA -0.397 44.388 45.100 -0.524 0.000 0.807 408 G HN 1.378 nan 8.290 nan 0.000 0.485 409 S N -0.957 114.619 115.700 -0.206 0.000 2.608 409 S HA 0.906 5.378 4.470 0.002 0.000 0.291 409 S C -0.649 174.102 174.600 0.251 0.000 1.146 409 S CA -0.618 57.512 58.200 -0.117 0.000 1.043 409 S CB 1.379 64.493 63.200 -0.143 0.000 1.037 409 S HN 1.809 nan 8.310 nan 0.000 0.520 410 F N -1.468 118.541 119.950 0.098 0.000 2.719 410 F HA 0.788 5.317 4.527 0.002 0.000 0.309 410 F C -1.541 174.308 175.800 0.082 0.000 1.138 410 F CA -1.320 56.745 58.000 0.109 0.000 0.943 410 F CB 1.163 40.236 39.000 0.123 0.000 1.304 410 F HN 0.600 nan 8.300 nan 0.000 0.445 411 M N 1.953 121.569 119.600 0.026 0.000 2.569 411 M HA 0.276 4.757 4.480 0.002 0.000 0.279 411 M C -1.178 175.161 176.300 0.065 0.000 1.253 411 M CA -0.659 54.562 55.300 -0.132 0.000 0.867 411 M CB 2.367 34.881 32.600 -0.144 0.000 1.727 411 M HN 0.892 nan 8.290 nan 0.000 0.467 412 D N 0.866 121.297 120.400 0.052 0.000 2.311 412 D HA 0.861 5.503 4.640 0.002 0.000 0.284 412 D C -0.591 175.724 176.300 0.025 0.000 1.182 412 D CA 0.499 54.615 54.000 0.192 0.000 1.111 412 D CB 1.014 41.952 40.800 0.230 0.000 1.176 412 D HN 0.891 nan 8.370 nan 0.000 0.539 413 A N -1.391 121.561 122.820 0.221 0.000 2.563 413 A HA 0.234 4.555 4.320 0.002 0.000 0.527 413 A C -0.753 176.906 177.584 0.125 0.000 0.593 413 A CA -0.534 51.604 52.037 0.168 0.000 0.401 413 A CB -0.689 18.395 19.000 0.141 0.000 2.825 413 A HN 0.363 nan 8.150 nan 0.000 0.490 414 E N 0.010 120.265 120.200 0.091 0.000 2.359 414 E HA 0.646 4.997 4.350 0.002 0.000 0.255 414 E C 0.761 177.381 176.600 0.034 0.000 1.191 414 E CA 0.670 57.106 56.400 0.060 0.000 0.952 414 E CB 0.761 30.490 29.700 0.048 0.000 1.152 414 E HN 2.505 nan 8.360 nan 0.000 0.496 415 G N 0.441 109.249 108.800 0.012 0.000 2.655 415 G HA2 -0.196 3.766 3.960 0.002 0.000 0.680 415 G HA3 -0.196 3.766 3.960 0.002 0.000 0.680 415 G C -0.119 174.756 174.900 -0.041 0.000 1.302 415 G CA -0.142 44.951 45.100 -0.012 0.000 0.872 415 G HN 0.422 nan 8.290 nan 0.000 0.540 416 E N -0.956 119.207 120.200 -0.062 0.000 2.481 416 E HA 0.355 4.707 4.350 0.002 0.000 0.198 416 E C 0.990 177.493 176.600 -0.161 0.000 1.027 416 E CA 0.772 57.114 56.400 -0.097 0.000 0.900 416 E CB 0.185 29.843 29.700 -0.070 0.000 0.993 416 E HN 1.005 nan 8.360 nan 0.000 0.482 417 c N -1.533 116.972 118.600 -0.157 0.000 3.171 417 c HA 0.589 5.160 4.570 0.002 0.000 0.308 417 c C -0.870 173.138 174.090 -0.135 0.000 1.334 417 c CA -1.492 54.714 56.329 -0.205 0.000 1.473 417 c CB 0.210 42.649 42.510 -0.118 0.000 1.866 417 c HN -0.014 nan 8.230 nan 0.000 0.465 418 Y N 0.879 121.147 120.300 -0.053 0.000 2.336 418 Y HA 0.526 5.077 4.550 0.002 0.000 0.335 418 Y C 0.985 176.809 175.900 -0.127 0.000 1.046 418 Y CA -0.278 57.780 58.100 -0.071 0.000 1.198 418 Y CB 0.509 38.949 38.460 -0.034 0.000 1.182 418 Y HN 0.734 nan 8.280 nan 0.000 0.502 419 R N 2.897 123.406 120.500 0.015 0.000 2.210 419 R HA 0.590 4.931 4.340 0.002 0.000 0.338 419 R C -0.302 175.835 176.300 -0.273 0.000 1.062 419 R CA -0.527 55.485 56.100 -0.146 0.000 0.902 419 R CB 0.198 30.428 30.300 -0.117 0.000 1.050 419 R HN 0.843 nan 8.270 nan 0.000 0.461 420 A N 4.167 126.729 122.820 -0.430 0.000 2.540 420 A HA 0.212 4.533 4.320 0.002 0.000 0.239 420 A C -0.352 176.970 177.584 -0.436 0.000 1.061 420 A CA -0.139 51.485 52.037 -0.688 0.000 0.758 420 A CB 0.043 18.256 19.000 -1.312 0.000 0.991 420 A HN 0.879 nan 8.150 nan 0.000 0.502 421 c N 0.898 119.220 118.600 -0.463 0.000 3.080 421 c HA 0.930 5.502 4.570 0.002 0.000 0.307 421 c C -0.596 173.195 174.090 -0.499 0.000 1.311 421 c CA -0.516 55.424 56.329 -0.650 0.000 1.533 421 c CB 1.148 42.714 42.510 -1.573 0.000 1.970 421 c HN 1.026 nan 8.230 nan 0.000 0.467 422 F N -0.246 119.376 119.950 -0.547 0.000 2.713 422 F HA 0.794 5.322 4.527 0.002 0.000 0.311 422 F C -1.302 174.437 175.800 -0.102 0.000 1.141 422 F CA -1.215 56.459 58.000 -0.543 0.000 0.939 422 F CB 0.855 39.124 39.000 -1.218 0.000 1.325 422 F HN 0.721 nan 8.300 nan 0.000 0.453 423 Y N -0.217 120.102 120.300 0.032 0.000 2.570 423 Y HA 0.899 5.450 4.550 0.002 0.000 0.345 423 Y C -1.946 173.964 175.900 0.016 0.000 1.014 423 Y CA -1.900 56.165 58.100 -0.057 0.000 1.063 423 Y CB 1.683 40.090 38.460 -0.089 0.000 1.272 423 Y HN 0.598 nan 8.280 nan 0.000 0.477 424 V N 1.975 121.905 119.914 0.027 0.000 2.588 424 V HA 0.299 4.421 4.120 0.002 0.000 0.304 424 V C -0.646 175.533 176.094 0.142 0.000 1.042 424 V CA -1.007 61.253 62.300 -0.067 0.000 0.877 424 V CB 1.614 33.293 31.823 -0.240 0.000 0.996 424 V HN 0.892 nan 8.190 nan 0.000 0.425 425 E N 4.590 124.918 120.200 0.213 0.000 2.194 425 E HA 0.409 4.761 4.350 0.002 0.000 0.284 425 E C -1.210 175.482 176.600 0.154 0.000 1.035 425 E CA -0.533 55.988 56.400 0.201 0.000 0.836 425 E CB 0.933 30.781 29.700 0.247 0.000 1.070 425 E HN 0.640 nan 8.360 nan 0.000 0.401 426 L N 7.030 128.334 121.223 0.136 0.000 2.314 426 L HA 0.376 4.717 4.340 0.002 0.000 0.275 426 L C -0.051 176.908 176.870 0.149 0.000 1.068 426 L CA -0.536 54.403 54.840 0.165 0.000 0.894 426 L CB 0.255 42.413 42.059 0.165 0.000 1.275 426 L HN 0.514 nan 8.230 nan 0.000 0.432 427 I N 3.678 124.328 120.570 0.133 0.000 2.496 427 I HA 0.231 4.402 4.170 0.002 0.000 0.285 427 I C 0.307 176.446 176.117 0.037 0.000 1.080 427 I CA -0.053 61.280 61.300 0.056 0.000 1.404 427 I CB 0.334 38.320 38.000 -0.024 0.000 1.403 427 I HN 0.505 nan 8.210 nan 0.000 0.539 428 R N 4.023 124.551 120.500 0.047 0.000 2.807 428 R HA 0.771 5.113 4.340 0.002 0.000 0.276 428 R C 0.142 176.388 176.300 -0.091 0.000 0.979 428 R CA -0.418 55.697 56.100 0.025 0.000 0.928 428 R CB 1.509 31.938 30.300 0.215 0.000 1.191 428 R HN 0.898 nan 8.270 nan 0.000 0.471 429 G N 1.627 110.173 108.800 -0.423 0.000 2.484 429 G HA2 -0.242 3.720 3.960 0.002 0.000 0.225 429 G HA3 -0.242 3.720 3.960 0.002 0.000 0.225 429 G C -0.855 173.733 174.900 -0.520 0.000 1.250 429 G CA -0.671 43.988 45.100 -0.735 0.000 0.926 429 G HN 0.505 nan 8.290 nan 0.000 0.581 430 R N 1.533 121.767 120.500 -0.443 0.000 2.594 430 R HA 0.336 4.677 4.340 0.002 0.000 0.272 430 R C -1.282 174.841 176.300 -0.296 0.000 1.074 430 R CA -0.655 55.234 56.100 -0.352 0.000 1.105 430 R CB 0.894 31.021 30.300 -0.289 0.000 1.008 430 R HN 0.433 nan 8.270 nan 0.000 0.472 431 P HA 0.005 nan 4.420 nan 0.000 0.245 431 P C 0.212 177.313 177.300 -0.332 0.000 1.203 431 P CA 0.623 63.555 63.100 -0.280 0.000 0.792 431 P CB 0.430 32.007 31.700 -0.205 0.000 0.997 432 K N 0.753 120.869 120.400 -0.472 0.000 2.148 432 K HA -0.014 4.308 4.320 0.002 0.000 0.204 432 K C 0.638 176.995 176.600 -0.405 0.000 1.050 432 K CA 0.921 56.867 56.287 -0.568 0.000 0.942 432 K CB -0.069 31.649 32.500 -1.304 0.000 0.724 432 K HN 0.416 nan 8.250 nan 0.000 0.446 433 E N 1.723 121.663 120.200 -0.435 0.000 2.683 433 E HA 0.025 4.376 4.350 0.002 0.000 0.224 433 E C -0.667 175.679 176.600 -0.422 0.000 1.046 433 E CA -0.208 55.989 56.400 -0.338 0.000 0.811 433 E CB 0.744 30.252 29.700 -0.321 0.000 1.296 433 E HN 0.125 nan 8.360 nan 0.000 0.421 434 D N 1.427 121.607 120.400 -0.367 0.000 2.319 434 D HA -0.046 4.596 4.640 0.002 0.000 0.230 434 D C 0.907 176.897 176.300 -0.517 0.000 1.094 434 D CA 0.013 53.743 54.000 -0.450 0.000 0.856 434 D CB 0.241 40.815 40.800 -0.376 0.000 0.915 434 D HN 0.116 nan 8.370 nan 0.000 0.517 435 K N -0.035 120.115 120.400 -0.416 0.000 2.288 435 K HA 0.025 4.347 4.320 0.002 0.000 0.201 435 K C 0.858 177.183 176.600 -0.458 0.000 1.048 435 K CA 0.607 56.678 56.287 -0.360 0.000 0.956 435 K CB 0.340 32.715 32.500 -0.208 0.000 0.746 435 K HN 0.250 nan 8.250 nan 0.000 0.461 436 V N -3.200 116.356 119.914 -0.597 0.000 2.834 436 V HA 0.249 4.370 4.120 0.002 0.000 0.313 436 V C -0.002 175.628 176.094 -0.774 0.000 1.060 436 V CA -0.946 60.946 62.300 -0.680 0.000 0.989 436 V CB 1.107 32.200 31.823 -1.215 0.000 1.041 436 V HN 0.202 nan 8.190 nan 0.000 0.459 437 W N 1.034 122.147 121.300 -0.312 0.000 3.290 437 W HA 0.339 5.001 4.660 0.002 0.000 0.287 437 W C 0.737 177.210 176.519 -0.077 0.000 1.288 437 W CA -0.528 56.728 57.345 -0.147 0.000 1.725 437 W CB 0.281 29.731 29.460 -0.017 0.000 1.103 437 W HN 0.793 nan 8.180 nan 0.000 0.670 438 W N -0.341 120.993 121.300 0.057 0.000 2.594 438 W HA 0.774 5.436 4.660 0.003 0.000 0.365 438 W C -0.794 175.665 176.519 -0.101 0.000 1.196 438 W CA -1.012 56.327 57.345 -0.011 0.000 1.258 438 W CB 0.278 29.720 29.460 -0.030 0.000 1.405 438 W HN -0.529 nan 8.180 nan 0.000 0.640 439 T N 1.505 116.285 114.554 0.378 0.000 2.928 439 T HA 0.411 4.763 4.350 0.002 0.000 0.296 439 T C -0.884 173.984 174.700 0.280 0.000 1.000 439 T CA -0.200 62.036 62.100 0.227 0.000 0.989 439 T CB 2.031 70.910 68.868 0.020 0.000 1.005 439 T HN 0.525 nan 8.240 nan 0.000 0.442 440 S N 2.168 118.042 115.700 0.290 0.000 2.973 440 S HA 0.810 5.281 4.470 0.002 0.000 0.317 440 S C -1.769 172.875 174.600 0.072 0.000 1.196 440 S CA -0.725 57.524 58.200 0.082 0.000 0.894 440 S CB 1.269 64.395 63.200 -0.125 0.000 1.292 440 S HN 0.941 nan 8.310 nan 0.000 0.614 441 N N -0.390 118.324 118.700 0.023 0.000 3.116 441 N HA 0.410 5.152 4.740 0.002 0.000 0.244 441 N C -1.481 174.056 175.510 0.045 0.000 1.485 441 N CA -0.336 52.745 53.050 0.052 0.000 0.884 441 N CB 1.148 39.662 38.487 0.045 0.000 1.415 441 N HN 0.717 nan 8.380 nan 0.000 0.524 442 S N -0.476 115.270 115.700 0.077 0.000 2.745 442 S HA 0.809 5.280 4.470 0.002 0.000 0.306 442 S C -0.609 174.032 174.600 0.070 0.000 1.137 442 S CA -0.766 57.486 58.200 0.087 0.000 0.900 442 S CB 1.330 64.596 63.200 0.111 0.000 1.176 442 S HN 0.550 nan 8.310 nan 0.000 0.520 443 I N 0.658 121.256 120.570 0.047 0.000 2.608 443 I HA 0.682 4.853 4.170 0.002 0.000 0.295 443 I C -1.161 174.939 176.117 -0.028 0.000 1.049 443 I CA -1.109 60.144 61.300 -0.078 0.000 1.063 443 I CB 2.122 39.830 38.000 -0.486 0.000 1.248 443 I HN 0.529 nan 8.210 nan 0.000 0.424 444 V N 4.802 124.697 119.914 -0.031 0.000 2.789 444 V HA 0.776 4.897 4.120 0.002 0.000 0.311 444 V C -0.788 175.246 176.094 -0.100 0.000 1.073 444 V CA -0.077 62.195 62.300 -0.047 0.000 0.921 444 V CB 2.308 34.124 31.823 -0.011 0.000 1.009 444 V HN 0.876 nan 8.190 nan 0.000 0.426 445 S N 7.471 123.098 115.700 -0.122 0.000 2.540 445 S HA 0.848 5.320 4.470 0.002 0.000 0.275 445 S C -1.026 173.428 174.600 -0.243 0.000 1.123 445 S CA -0.930 57.203 58.200 -0.111 0.000 0.907 445 S CB 1.955 65.312 63.200 0.262 0.000 1.081 445 S HN 0.706 nan 8.310 nan 0.000 0.476 446 M N 1.365 120.589 119.600 -0.626 0.000 2.619 446 M HA 0.618 5.100 4.480 0.002 0.000 0.297 446 M C -1.092 174.884 176.300 -0.539 0.000 1.229 446 M CA -0.432 54.532 55.300 -0.561 0.000 0.860 446 M CB 1.623 33.863 32.600 -0.600 0.000 1.741 446 M HN 0.784 nan 8.290 nan 0.000 0.462 447 c N 0.350 118.632 118.600 -0.529 0.000 2.971 447 c HA 0.740 5.312 4.570 0.002 0.000 0.310 447 c C 0.532 174.383 174.090 -0.399 0.000 1.285 447 c CA -0.652 55.393 56.329 -0.474 0.000 1.593 447 c CB 2.212 44.374 42.510 -0.580 0.000 2.076 447 c HN 1.001 nan 8.230 nan 0.000 0.472 448 S N 0.892 116.297 115.700 -0.492 0.000 2.601 448 S HA 0.617 5.089 4.470 0.002 0.000 0.271 448 S C -0.384 173.981 174.600 -0.391 0.000 1.305 448 S CA -0.268 57.423 58.200 -0.850 0.000 1.022 448 S CB 1.281 63.755 63.200 -1.210 0.000 0.940 448 S HN 0.901 nan 8.310 nan 0.000 0.525 449 S N 0.029 115.477 115.700 -0.420 0.000 2.542 449 S HA 0.527 4.998 4.470 0.002 0.000 0.293 449 S C 0.903 175.301 174.600 -0.337 0.000 1.089 449 S CA -0.189 57.880 58.200 -0.217 0.000 0.961 449 S CB 1.314 64.458 63.200 -0.094 0.000 1.062 449 S HN 0.975 nan 8.310 nan 0.000 0.483 450 T N 0.285 114.694 114.554 -0.242 0.000 3.113 450 T HA 0.223 4.574 4.350 0.002 0.000 0.256 450 T C 0.388 174.926 174.700 -0.268 0.000 1.131 450 T CA 0.138 62.087 62.100 -0.253 0.000 1.074 450 T CB -0.139 68.641 68.868 -0.148 0.000 0.944 450 T HN 0.496 nan 8.240 nan 0.000 0.516 451 E N 0.961 121.037 120.200 -0.206 0.000 2.312 451 E HA 0.371 4.722 4.350 0.002 0.000 0.259 451 E C -1.021 175.437 176.600 -0.238 0.000 1.122 451 E CA -0.837 55.500 56.400 -0.105 0.000 0.922 451 E CB 0.558 30.252 29.700 -0.010 0.000 1.109 451 E HN 0.384 nan 8.360 nan 0.000 0.442 452 F N 1.279 121.244 119.950 0.024 0.000 2.318 452 F HA 0.249 4.777 4.527 0.003 0.000 0.356 452 F C 0.283 176.121 175.800 0.064 0.000 1.109 452 F CA -0.388 57.643 58.000 0.052 0.000 1.234 452 F CB 0.140 39.178 39.000 0.063 0.000 1.545 452 F HN -0.009 nan 8.300 nan 0.000 0.534 453 L N 1.805 123.122 121.223 0.156 0.000 2.439 453 L HA 0.376 4.717 4.340 0.002 0.000 0.269 453 L C 1.228 178.209 176.870 0.185 0.000 1.179 453 L CA -0.532 54.401 54.840 0.155 0.000 0.828 453 L CB 0.379 42.523 42.059 0.141 0.000 1.106 453 L HN 0.545 nan 8.230 nan 0.000 0.467 454 G N 1.591 110.483 108.800 0.152 0.000 2.614 454 G HA2 0.278 4.240 3.960 0.002 0.000 0.239 454 G HA3 0.278 4.240 3.960 0.002 0.000 0.239 454 G C -0.496 174.519 174.900 0.192 0.000 1.240 454 G CA -0.429 44.756 45.100 0.142 0.000 0.842 454 G HN 0.735 nan 8.290 nan 0.000 0.584 455 Q N -0.609 119.313 119.800 0.204 0.000 2.301 455 Q HA 0.608 4.950 4.340 0.002 0.000 0.267 455 Q C -1.448 174.729 176.000 0.296 0.000 1.035 455 Q CA -1.076 54.898 55.803 0.285 0.000 0.856 455 Q CB 2.366 31.280 28.738 0.293 0.000 1.337 455 Q HN 0.512 nan 8.270 nan 0.000 0.450 456 W N 2.218 123.587 121.300 0.115 0.000 2.975 456 W HA 0.359 5.021 4.660 0.002 0.000 0.342 456 W C -1.487 174.922 176.519 -0.183 0.000 1.168 456 W CA -1.034 56.236 57.345 -0.126 0.000 1.141 456 W CB 1.822 31.051 29.460 -0.384 0.000 1.445 456 W HN 0.884 nan 8.180 nan 0.000 0.560 457 D N 0.442 120.676 120.400 -0.277 0.000 2.228 457 D HA 0.316 4.957 4.640 0.002 0.000 0.247 457 D C -1.283 174.581 176.300 -0.726 0.000 0.995 457 D CA -0.395 53.446 54.000 -0.264 0.000 0.903 457 D CB 1.521 42.244 40.800 -0.128 0.000 1.205 457 D HN 0.362 nan 8.370 nan 0.000 0.459 458 W N 1.595 122.840 121.300 -0.092 0.000 2.433 458 W HA 0.294 4.955 4.660 0.003 0.000 0.288 458 W C -2.287 174.199 176.519 -0.056 0.000 0.986 458 W CA -1.558 55.718 57.345 -0.116 0.000 1.680 458 W CB 1.333 30.786 29.460 -0.012 0.000 1.615 458 W HN 0.173 nan 8.180 nan 0.000 0.416 459 P HA 0.066 nan 4.420 nan 0.000 0.278 459 P C 0.624 177.992 177.300 0.112 0.000 1.266 459 P CA -0.028 63.113 63.100 0.068 0.000 0.807 459 P CB 1.659 33.350 31.700 -0.015 0.000 1.094 460 D N 0.569 121.046 120.400 0.130 0.000 2.123 460 D HA -0.124 4.517 4.640 0.002 0.000 0.196 460 D C 1.432 177.810 176.300 0.130 0.000 0.992 460 D CA 2.639 56.727 54.000 0.146 0.000 0.833 460 D CB -0.640 40.262 40.800 0.171 0.000 0.954 460 D HN 0.668 nan 8.370 nan 0.000 0.455 461 G N -0.908 107.955 108.800 0.105 0.000 2.195 461 G HA2 -0.168 3.793 3.960 0.002 0.000 0.246 461 G HA3 -0.168 3.793 3.960 0.002 0.000 0.246 461 G C 0.419 175.392 174.900 0.122 0.000 0.984 461 G CA 0.492 45.645 45.100 0.089 0.000 0.633 461 G HN 0.783 nan 8.290 nan 0.000 0.525 462 A N -0.022 122.901 122.820 0.171 0.000 2.304 462 A HA 0.717 5.039 4.320 0.002 0.000 0.271 462 A C 0.369 178.061 177.584 0.180 0.000 1.091 462 A CA -0.006 52.175 52.037 0.239 0.000 0.812 462 A CB 0.569 19.787 19.000 0.363 0.000 1.056 462 A HN 0.282 nan 8.150 nan 0.000 0.489 463 K N 2.104 122.593 120.400 0.149 0.000 2.334 463 K HA 0.277 4.599 4.320 0.002 0.000 0.265 463 K C 0.458 177.137 176.600 0.132 0.000 1.039 463 K CA -0.639 55.604 56.287 -0.074 0.000 0.920 463 K CB 0.913 33.003 32.500 -0.683 0.000 1.160 463 K HN 0.609 nan 8.250 nan 0.000 0.451 464 I N 2.897 123.572 120.570 0.174 0.000 2.248 464 I HA -0.317 3.855 4.170 0.002 0.000 0.248 464 I C 2.164 178.440 176.117 0.264 0.000 1.107 464 I CA 1.670 63.120 61.300 0.250 0.000 1.373 464 I CB -0.465 37.560 38.000 0.042 0.000 1.055 464 I HN 0.687 nan 8.210 nan 0.000 0.418 465 E N 0.411 120.662 120.200 0.085 0.000 2.171 465 E HA -0.268 4.083 4.350 0.002 0.000 0.197 465 E C 2.058 178.781 176.600 0.206 0.000 0.997 465 E CA 1.444 57.892 56.400 0.080 0.000 0.810 465 E CB -1.033 28.655 29.700 -0.020 0.000 0.738 465 E HN 0.441 nan 8.360 nan 0.000 0.467 466 Y N -0.126 120.252 120.300 0.130 0.000 2.421 466 Y HA -0.028 4.523 4.550 0.002 0.000 0.292 466 Y C 1.863 177.730 175.900 -0.056 0.000 1.136 466 Y CA 0.132 58.227 58.100 -0.008 0.000 1.255 466 Y CB -0.682 37.707 38.460 -0.119 0.000 0.991 466 Y HN -0.002 nan 8.280 nan 0.000 0.552 467 F N -0.878 119.242 119.950 0.284 0.000 2.797 467 F HA 0.097 4.625 4.527 0.002 0.000 0.302 467 F C 0.999 176.919 175.800 0.200 0.000 1.130 467 F CA -0.039 58.124 58.000 0.271 0.000 1.387 467 F CB -0.181 39.065 39.000 0.409 0.000 1.107 467 F HN -0.195 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.399 121.223 0.293 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.952 54.840 0.187 0.000 0.813 468 L CB 0.000 42.132 42.059 0.122 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502