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 1f8c_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 0.000 176.574 176.519 0.091 0.000 1.175 12 W CA 0.000 57.400 57.345 0.092 0.000 1.226 12 W CB 0.000 29.485 29.460 0.041 0.000 1.126 83 D N 0.299 120.696 120.400 -0.006 0.000 2.350 83 D HA 0.442 5.083 4.640 0.002 0.000 0.238 83 D C -0.591 175.740 176.300 0.052 0.000 0.989 83 D CA -0.455 53.520 54.000 -0.043 0.000 0.921 83 D CB 1.253 42.079 40.800 0.043 0.000 1.297 83 D HN -0.105 nan 8.370 nan 0.000 0.490 84 F N 1.128 121.161 119.950 0.138 0.000 2.529 84 F HA 0.019 4.548 4.527 0.003 0.000 0.365 84 F C 1.453 177.350 175.800 0.162 0.000 1.102 84 F CA -0.413 57.684 58.000 0.162 0.000 1.271 84 F CB 0.408 39.468 39.000 0.101 0.000 1.120 84 F HN 0.158 nan 8.300 nan 0.000 0.579 85 N N 2.888 121.866 118.700 0.462 0.000 2.518 85 N HA 0.080 4.822 4.740 0.002 0.000 0.266 85 N C -1.158 174.440 175.510 0.146 0.000 1.196 85 N CA -0.138 53.086 53.050 0.291 0.000 0.947 85 N CB 0.386 39.029 38.487 0.260 0.000 1.098 85 N HN 0.410 nan 8.380 nan 0.000 0.450 86 N N 2.742 121.504 118.700 0.103 0.000 2.321 86 N HA 0.286 5.028 4.740 0.002 0.000 0.299 86 N C -0.815 174.878 175.510 0.306 0.000 1.048 86 N CA -0.479 52.623 53.050 0.088 0.000 0.836 86 N CB 1.417 39.921 38.487 0.028 0.000 1.269 86 N HN 0.457 nan 8.380 nan 0.000 0.486 87 L N 1.756 123.323 121.223 0.572 0.000 2.382 87 L HA 0.130 4.471 4.340 0.002 0.000 0.259 87 L C 1.646 178.699 176.870 0.305 0.000 1.291 87 L CA -0.086 55.005 54.840 0.420 0.000 1.176 87 L CB -0.805 41.410 42.059 0.259 0.000 1.373 87 L HN 0.663 nan 8.230 nan 0.000 0.426 88 T N -2.563 112.124 114.554 0.223 0.000 3.065 88 T HA 0.112 4.463 4.350 0.002 0.000 0.252 88 T C 0.802 175.449 174.700 -0.088 0.000 1.099 88 T CA 0.001 62.144 62.100 0.071 0.000 1.063 88 T CB 0.182 69.082 68.868 0.053 0.000 0.948 88 T HN 0.344 nan 8.240 nan 0.000 0.506 89 K N 0.666 120.860 120.400 -0.343 0.000 2.139 89 K HA 0.668 4.990 4.320 0.002 0.000 0.243 89 K C 0.360 176.754 176.600 -0.342 0.000 0.983 89 K CA -1.049 54.913 56.287 -0.541 0.000 0.890 89 K CB 1.522 33.393 32.500 -1.048 0.000 1.090 89 K HN 0.203 nan 8.250 nan 0.000 0.445 90 G N 0.580 109.259 108.800 -0.201 0.000 2.511 90 G HA2 0.440 4.402 3.960 0.002 0.000 0.316 90 G HA3 0.440 4.402 3.960 0.002 0.000 0.316 90 G C -0.397 174.494 174.900 -0.016 0.000 1.210 90 G CA -0.963 44.119 45.100 -0.030 0.000 0.969 90 G HN 0.357 nan 8.290 nan 0.000 0.492 91 L N -0.283 120.985 121.223 0.075 0.000 2.439 91 L HA 0.157 4.498 4.340 0.002 0.000 0.269 91 L C 0.503 177.350 176.870 -0.038 0.000 1.179 91 L CA -0.630 54.236 54.840 0.045 0.000 0.828 91 L CB 0.526 42.614 42.059 0.048 0.000 1.106 91 L HN 0.376 nan 8.230 nan 0.000 0.467 92 c N 0.935 119.483 118.600 -0.087 0.000 2.656 92 c HA 0.160 4.731 4.570 0.002 0.000 0.391 92 c C 0.988 174.992 174.090 -0.143 0.000 1.300 92 c CA -0.568 55.692 56.329 -0.116 0.000 2.302 92 c CB 0.381 42.805 42.510 -0.143 0.000 2.655 92 c HN 0.690 nan 8.230 nan 0.000 0.656 93 T N 2.745 117.223 114.554 -0.126 0.000 2.834 93 T HA 0.241 4.592 4.350 0.002 0.000 0.298 93 T C -0.018 174.539 174.700 -0.238 0.000 0.966 93 T CA 0.396 62.425 62.100 -0.118 0.000 1.141 93 T CB -0.141 68.684 68.868 -0.071 0.000 0.905 93 T HN 0.359 nan 8.240 nan 0.000 0.535 94 I N 4.356 124.771 120.570 -0.259 0.000 2.291 94 I HA 0.231 4.403 4.170 0.002 0.000 0.292 94 I C 1.083 176.967 176.117 -0.388 0.000 1.064 94 I CA -0.129 60.824 61.300 -0.578 0.000 1.269 94 I CB 0.374 37.822 38.000 -0.920 0.000 1.418 94 I HN 0.716 nan 8.210 nan 0.000 0.485 95 N N 2.976 121.334 118.700 -0.570 0.000 2.294 95 N HA 0.081 4.823 4.740 0.002 0.000 0.186 95 N C -0.106 175.030 175.510 -0.623 0.000 1.107 95 N CA -0.036 52.599 53.050 -0.691 0.000 0.884 95 N CB 0.537 38.258 38.487 -1.277 0.000 1.030 95 N HN 0.715 nan 8.380 nan 0.000 0.482 96 S N -1.209 114.062 115.700 -0.715 0.000 2.669 96 S HA 0.405 4.876 4.470 0.002 0.000 0.266 96 S C -2.321 171.772 174.600 -0.845 0.000 1.149 96 S CA -1.108 56.764 58.200 -0.547 0.000 0.842 96 S CB 0.843 63.956 63.200 -0.144 0.000 1.160 96 S HN 0.171 nan 8.310 nan 0.000 0.487 97 W N 1.835 123.046 121.300 -0.148 0.000 2.739 97 W HA 0.642 5.304 4.660 0.002 0.000 0.331 97 W C 0.143 176.667 176.519 0.009 0.000 1.049 97 W CA -0.417 56.855 57.345 -0.121 0.000 1.234 97 W CB 1.254 30.703 29.460 -0.020 0.000 1.404 97 W HN 0.882 nan 8.180 nan 0.000 0.477 98 H N 1.430 120.599 119.070 0.165 0.000 2.533 98 H HA 0.561 5.119 4.556 0.002 0.000 0.343 98 H C -0.527 174.869 175.328 0.113 0.000 1.160 98 H CA -1.173 54.963 56.048 0.146 0.000 1.218 98 H CB 2.009 31.817 29.762 0.077 0.000 1.566 98 H HN 0.452 nan 8.280 nan 0.000 0.522 99 I N 3.143 123.850 120.570 0.228 0.000 2.618 99 I HA -0.088 4.083 4.170 0.002 0.000 0.284 99 I C 0.073 176.292 176.117 0.170 0.000 1.146 99 I CA 0.225 61.495 61.300 -0.050 0.000 1.425 99 I CB -0.183 37.658 38.000 -0.265 0.000 1.383 99 I HN 0.696 nan 8.210 nan 0.000 0.562 100 Y N 6.603 126.833 120.300 -0.117 0.000 2.576 100 Y HA 0.551 5.103 4.550 0.002 0.000 0.282 100 Y C 0.924 176.837 175.900 0.021 0.000 1.139 100 Y CA 0.655 58.766 58.100 0.019 0.000 1.265 100 Y CB 0.410 38.861 38.460 -0.014 0.000 1.376 100 Y HN 0.541 nan 8.280 nan 0.000 0.511 101 G N 0.549 109.342 108.800 -0.011 0.000 2.704 101 G HA2 0.514 4.476 3.960 0.002 0.000 0.293 101 G HA3 0.514 4.476 3.960 0.002 0.000 0.293 101 G C -2.089 172.871 174.900 0.100 0.000 1.421 101 G CA -0.833 44.265 45.100 -0.002 0.000 0.870 101 G HN 0.021 nan 8.290 nan 0.000 0.492 102 K N 0.247 120.737 120.400 0.151 0.000 2.575 102 K HA 0.257 4.579 4.320 0.002 0.000 0.255 102 K C -0.740 176.000 176.600 0.234 0.000 0.953 102 K CA -0.539 55.844 56.287 0.160 0.000 0.840 102 K CB 1.724 34.248 32.500 0.041 0.000 1.303 102 K HN 0.550 nan 8.250 nan 0.000 0.438 103 D N 2.623 123.221 120.400 0.330 0.000 2.389 103 D HA -0.022 4.620 4.640 0.002 0.000 0.206 103 D C -0.241 176.170 176.300 0.186 0.000 1.055 103 D CA 0.102 54.283 54.000 0.301 0.000 0.856 103 D CB 0.063 41.174 40.800 0.519 0.000 0.957 103 D HN 0.630 nan 8.370 nan 0.000 0.509 104 N N 0.492 119.291 118.700 0.165 0.000 2.716 104 N HA -0.237 4.504 4.740 0.002 0.000 0.250 104 N C 1.086 176.661 175.510 0.109 0.000 1.033 104 N CA 0.720 53.851 53.050 0.135 0.000 0.727 104 N CB -1.089 37.474 38.487 0.126 0.000 0.950 104 N HN 0.469 nan 8.380 nan 0.000 0.541 105 A N -0.053 122.826 122.820 0.099 0.000 1.883 105 A HA -0.132 4.190 4.320 0.002 0.000 0.217 105 A C 2.210 179.807 177.584 0.021 0.000 1.186 105 A CA 2.023 54.080 52.037 0.033 0.000 0.624 105 A CB -0.338 18.661 19.000 -0.002 0.000 0.822 105 A HN 0.223 nan 8.150 nan 0.000 0.444 106 V N -0.317 119.629 119.914 0.054 0.000 2.427 106 V HA -0.242 3.879 4.120 0.002 0.000 0.248 106 V C 2.588 178.825 176.094 0.237 0.000 1.051 106 V CA 2.141 64.492 62.300 0.085 0.000 1.048 106 V CB -0.863 31.014 31.823 0.090 0.000 0.666 106 V HN 0.505 nan 8.190 nan 0.000 0.456 107 R N -0.142 120.477 120.500 0.200 0.000 2.082 107 R HA -0.112 4.230 4.340 0.002 0.000 0.234 107 R C 2.293 178.673 176.300 0.133 0.000 1.136 107 R CA 1.963 58.183 56.100 0.199 0.000 0.935 107 R CB -0.465 29.927 30.300 0.153 0.000 0.842 107 R HN 0.414 nan 8.270 nan 0.000 0.430 108 I N -0.231 120.392 120.570 0.088 0.000 2.226 108 I HA -0.181 3.990 4.170 0.002 0.000 0.245 108 I C 2.360 178.489 176.117 0.019 0.000 1.100 108 I CA 1.506 62.831 61.300 0.041 0.000 1.374 108 I CB -0.527 37.488 38.000 0.026 0.000 1.057 108 I HN 0.350 nan 8.210 nan 0.000 0.413 109 G N -0.094 108.722 108.800 0.027 0.000 2.625 109 G HA2 -0.217 3.745 3.960 0.002 0.000 0.214 109 G HA3 -0.217 3.745 3.960 0.002 0.000 0.214 109 G C 1.517 176.450 174.900 0.056 0.000 1.132 109 G CA 0.169 45.270 45.100 0.001 0.000 0.782 109 G HN 0.337 nan 8.290 nan 0.000 0.538 110 E N 0.789 121.027 120.200 0.064 0.000 2.268 110 E HA -0.130 4.222 4.350 0.002 0.000 0.195 110 E C 0.337 176.837 176.600 -0.167 0.000 0.995 110 E CA 1.028 57.308 56.400 -0.199 0.000 0.836 110 E CB 0.091 29.537 29.700 -0.424 0.000 0.763 110 E HN 0.418 nan 8.360 nan 0.000 0.491 111 D N -0.222 120.124 120.400 -0.089 0.000 3.007 111 D HA 0.109 4.750 4.640 0.002 0.000 0.363 111 D C -1.478 174.797 176.300 -0.041 0.000 1.474 111 D CA -0.063 53.892 54.000 -0.076 0.000 0.767 111 D CB 0.187 40.931 40.800 -0.093 0.000 1.227 111 D HN 0.049 nan 8.370 nan 0.000 0.471 112 S N -1.198 114.482 115.700 -0.033 0.000 2.595 112 S HA 0.342 4.814 4.470 0.002 0.000 0.270 112 S C -1.263 173.307 174.600 -0.048 0.000 1.145 112 S CA -1.059 57.129 58.200 -0.020 0.000 0.825 112 S CB 1.144 64.336 63.200 -0.013 0.000 1.107 112 S HN -0.111 nan 8.310 nan 0.000 0.461 113 D N 1.651 122.019 120.400 -0.053 0.000 2.608 113 D HA 0.342 4.984 4.640 0.002 0.000 0.224 113 D C -0.332 175.813 176.300 -0.258 0.000 1.123 113 D CA 0.139 54.044 54.000 -0.158 0.000 1.030 113 D CB 0.162 40.841 40.800 -0.203 0.000 1.093 113 D HN 0.381 nan 8.370 nan 0.000 0.497 114 V N 2.050 121.837 119.914 -0.211 0.000 2.439 114 V HA 0.222 4.343 4.120 0.002 0.000 0.282 114 V C 0.781 176.710 176.094 -0.275 0.000 1.039 114 V CA -0.834 61.311 62.300 -0.260 0.000 0.913 114 V CB 1.581 33.279 31.823 -0.208 0.000 0.983 114 V HN 0.235 nan 8.190 nan 0.000 0.460 115 L N 4.558 125.586 121.223 -0.325 0.000 2.439 115 L HA 0.303 4.644 4.340 0.002 0.000 0.269 115 L C 0.057 176.770 176.870 -0.261 0.000 1.179 115 L CA -0.239 54.433 54.840 -0.280 0.000 0.828 115 L CB 0.994 42.878 42.059 -0.292 0.000 1.106 115 L HN 0.347 nan 8.230 nan 0.000 0.467 116 V N 1.817 121.609 119.914 -0.204 0.000 2.614 116 V HA 0.334 4.455 4.120 0.002 0.000 0.291 116 V C 0.564 176.583 176.094 -0.124 0.000 1.049 116 V CA 0.002 62.195 62.300 -0.179 0.000 1.038 116 V CB 1.110 32.860 31.823 -0.122 0.000 0.980 116 V HN 1.029 nan 8.190 nan 0.000 0.481 117 T N 3.354 117.848 114.554 -0.101 0.000 2.654 117 T HA 0.822 5.173 4.350 0.002 0.000 0.289 117 T C -0.609 174.082 174.700 -0.016 0.000 1.062 117 T CA -0.999 61.072 62.100 -0.048 0.000 1.041 117 T CB 2.517 71.355 68.868 -0.049 0.000 1.417 117 T HN 0.595 nan 8.240 nan 0.000 0.510 118 R N -0.699 119.805 120.500 0.007 0.000 2.829 118 R HA 0.341 4.682 4.340 0.002 0.000 0.283 118 R C -1.456 174.854 176.300 0.016 0.000 1.013 118 R CA -0.674 55.417 56.100 -0.016 0.000 0.848 118 R CB 0.962 31.229 30.300 -0.056 0.000 1.291 118 R HN 0.932 nan 8.270 nan 0.000 0.496 119 E N -0.222 119.961 120.200 -0.028 0.000 2.271 119 E HA -0.151 4.200 4.350 0.002 0.000 0.223 119 E C -2.514 174.202 176.600 0.194 0.000 1.223 119 E CA 0.713 57.178 56.400 0.109 0.000 0.704 119 E CB -1.053 28.741 29.700 0.157 0.000 1.194 119 E HN 0.270 nan 8.360 nan 0.000 0.375 120 P HA 0.390 nan 4.420 nan 0.000 0.279 120 P C -0.568 176.525 177.300 -0.344 0.000 1.276 120 P CA -0.241 62.806 63.100 -0.088 0.000 0.801 120 P CB 0.762 32.372 31.700 -0.150 0.000 1.127 121 Y N -3.504 116.307 120.300 -0.815 0.000 2.895 121 Y HA 0.661 5.213 4.550 0.002 0.000 0.339 121 Y C -1.828 173.590 175.900 -0.803 0.000 1.363 121 Y CA -1.280 56.049 58.100 -1.286 0.000 1.085 121 Y CB 0.057 38.143 38.460 -0.623 0.000 1.500 121 Y HN 0.134 nan 8.280 nan 0.000 0.442 122 V N 0.788 120.399 119.914 -0.504 0.000 2.876 122 V HA 0.822 4.943 4.120 0.002 0.000 0.312 122 V C -0.837 175.024 176.094 -0.389 0.000 1.085 122 V CA -0.470 61.478 62.300 -0.588 0.000 0.945 122 V CB 1.661 32.715 31.823 -1.282 0.000 1.017 122 V HN 0.878 nan 8.190 nan 0.000 0.428 123 S N 1.450 117.050 115.700 -0.167 0.000 2.543 123 S HA 0.594 5.066 4.470 0.002 0.000 0.273 123 S C -1.037 173.653 174.600 0.150 0.000 1.152 123 S CA -0.362 57.827 58.200 -0.017 0.000 0.910 123 S CB 1.304 64.318 63.200 -0.310 0.000 1.105 123 S HN 0.845 nan 8.310 nan 0.000 0.465 124 c N 3.060 121.811 118.600 0.251 0.000 2.391 124 c HA 0.756 5.328 4.570 0.002 0.000 0.339 124 c C -0.055 174.050 174.090 0.026 0.000 1.205 124 c CA -0.640 55.827 56.329 0.230 0.000 1.937 124 c CB 0.811 43.565 42.510 0.408 0.000 2.341 124 c HN 0.856 nan 8.230 nan 0.000 0.516 125 D N 1.339 121.594 120.400 -0.242 0.000 2.384 125 D HA 0.378 5.020 4.640 0.002 0.000 0.250 125 D C -1.756 173.950 176.300 -0.990 0.000 1.029 125 D CA -1.683 51.860 54.000 -0.761 0.000 0.990 125 D CB 0.843 41.387 40.800 -0.428 0.000 1.175 125 D HN 0.139 nan 8.370 nan 0.000 0.532 126 P HA -0.080 nan 4.420 nan 0.000 0.219 126 P C 0.276 177.358 177.300 -0.362 0.000 1.146 126 P CA 1.182 63.624 63.100 -1.097 0.000 0.808 126 P CB 0.235 31.337 31.700 -0.997 0.000 0.779 127 D N -2.369 117.845 120.400 -0.309 0.000 2.503 127 D HA 0.099 4.741 4.640 0.002 0.000 0.218 127 D C 0.141 176.382 176.300 -0.098 0.000 1.183 127 D CA 0.028 53.943 54.000 -0.141 0.000 0.827 127 D CB 0.411 41.136 40.800 -0.125 0.000 1.034 127 D HN 0.180 nan 8.370 nan 0.000 0.510 128 E N -0.606 119.528 120.200 -0.111 0.000 2.388 128 E HA 0.378 4.730 4.350 0.002 0.000 0.282 128 E C -1.900 174.682 176.600 -0.031 0.000 1.026 128 E CA -0.740 55.619 56.400 -0.068 0.000 0.820 128 E CB 1.705 31.349 29.700 -0.093 0.000 1.226 128 E HN 0.044 nan 8.360 nan 0.000 0.432 129 c N 2.737 121.339 118.600 0.003 0.000 2.417 129 c HA 0.723 5.295 4.570 0.002 0.000 0.324 129 c C -0.225 173.822 174.090 -0.072 0.000 1.240 129 c CA -0.528 55.836 56.329 0.059 0.000 1.632 129 c CB 0.692 43.335 42.510 0.221 0.000 2.241 129 c HN 0.668 nan 8.230 nan 0.000 0.499 130 R N 1.046 121.506 120.500 -0.067 0.000 2.867 130 R HA 0.663 5.005 4.340 0.002 0.000 0.268 130 R C -1.334 174.807 176.300 -0.265 0.000 1.014 130 R CA -0.658 55.269 56.100 -0.289 0.000 0.946 130 R CB 1.300 31.370 30.300 -0.383 0.000 1.208 130 R HN 0.435 nan 8.270 nan 0.000 0.477 131 F N 0.972 120.370 119.950 -0.919 0.000 2.379 131 F HA 0.418 4.946 4.527 0.003 0.000 0.332 131 F C -0.108 174.754 175.800 -1.564 0.000 1.096 131 F CA -0.814 56.455 58.000 -1.220 0.000 1.105 131 F CB 0.607 38.605 39.000 -1.669 0.000 1.189 131 F HN 0.296 nan 8.300 nan 0.000 0.515 132 Y N 0.000 119.636 120.300 -1.107 0.000 2.545 132 Y HA 0.733 5.285 4.550 0.002 0.000 0.348 132 Y C -0.133 175.373 175.900 -0.657 0.000 1.002 132 Y CA -1.105 56.424 58.100 -0.953 0.000 1.039 132 Y CB 2.069 39.668 38.460 -1.435 0.000 1.271 132 Y HN 0.703 nan 8.280 nan 0.000 0.467 133 A N 1.054 123.837 122.820 -0.063 0.000 2.544 133 A HA 0.650 4.971 4.320 0.002 0.000 0.291 133 A C -2.381 175.280 177.584 0.127 0.000 1.055 133 A CA -0.880 51.218 52.037 0.102 0.000 0.651 133 A CB 0.882 20.052 19.000 0.283 0.000 1.296 133 A HN 0.637 nan 8.150 nan 0.000 0.431 134 L N 2.078 123.373 121.223 0.120 0.000 2.259 134 L HA 0.451 4.792 4.340 0.002 0.000 0.288 134 L C 0.917 177.824 176.870 0.061 0.000 1.051 134 L CA -0.362 54.539 54.840 0.102 0.000 0.824 134 L CB 1.317 43.456 42.059 0.132 0.000 1.206 134 L HN 0.787 nan 8.230 nan 0.000 0.429 135 S N 2.101 117.819 115.700 0.031 0.000 2.584 135 S HA 0.085 4.557 4.470 0.002 0.000 0.270 135 S C 0.741 175.356 174.600 0.024 0.000 1.346 135 S CA -0.208 57.985 58.200 -0.012 0.000 1.018 135 S CB 0.904 64.077 63.200 -0.046 0.000 0.899 135 S HN 0.630 nan 8.310 nan 0.000 0.542 136 Q N 1.373 121.180 119.800 0.012 0.000 2.219 136 Q HA 0.198 4.540 4.340 0.002 0.000 0.209 136 Q C 1.014 177.060 176.000 0.076 0.000 0.854 136 Q CA 0.584 56.424 55.803 0.063 0.000 0.960 136 Q CB 0.564 29.334 28.738 0.054 0.000 1.116 136 Q HN 1.169 nan 8.270 nan 0.000 0.500 137 G N 2.034 110.848 108.800 0.023 0.000 2.295 137 G HA2 -0.251 3.710 3.960 0.002 0.000 0.287 137 G HA3 -0.251 3.710 3.960 0.002 0.000 0.287 137 G C 0.029 174.893 174.900 -0.058 0.000 1.055 137 G CA 1.070 46.171 45.100 0.001 0.000 0.922 137 G HN 0.350 nan 8.290 nan 0.000 0.503 138 T N -1.420 113.093 114.554 -0.069 0.000 2.831 138 T HA 0.665 5.016 4.350 0.002 0.000 0.333 138 T C 0.298 174.939 174.700 -0.098 0.000 1.684 138 T CA 0.854 62.914 62.100 -0.067 0.000 1.049 138 T CB 0.944 69.818 68.868 0.010 0.000 1.518 138 T HN 1.353 nan 8.240 nan 0.000 0.491 139 T N 1.433 115.927 114.554 -0.099 0.000 2.849 139 T HA 0.510 4.862 4.350 0.002 0.000 0.284 139 T C 1.976 176.581 174.700 -0.158 0.000 1.004 139 T CA -0.683 61.331 62.100 -0.143 0.000 1.021 139 T CB 0.388 69.181 68.868 -0.125 0.000 1.013 139 T HN 0.560 nan 8.240 nan 0.000 0.527 140 I N -0.161 120.266 120.570 -0.239 0.000 2.252 140 I HA -0.074 4.097 4.170 0.002 0.000 0.245 140 I C 2.773 178.734 176.117 -0.259 0.000 1.102 140 I CA 0.804 61.853 61.300 -0.418 0.000 1.385 140 I CB -0.432 37.213 38.000 -0.591 0.000 1.064 140 I HN 0.458 nan 8.210 nan 0.000 0.414 141 R N 1.576 122.029 120.500 -0.078 0.000 2.276 141 R HA 0.119 4.461 4.340 0.002 0.000 0.203 141 R C 0.988 177.308 176.300 0.033 0.000 1.017 141 R CA 0.212 56.335 56.100 0.039 0.000 1.010 141 R CB -0.745 29.577 30.300 0.037 0.000 0.900 141 R HN 0.345 nan 8.270 nan 0.000 0.469 142 G N 0.577 109.377 108.800 -0.000 0.000 2.544 142 G HA2 -0.017 3.944 3.960 0.002 0.000 0.242 142 G HA3 -0.017 3.944 3.960 0.002 0.000 0.242 142 G C 0.534 175.449 174.900 0.025 0.000 1.247 142 G CA -0.418 44.696 45.100 0.023 0.000 0.840 142 G HN 0.106 nan 8.290 nan 0.000 0.578 143 K N -0.045 120.335 120.400 -0.032 0.000 2.209 143 K HA -0.081 4.240 4.320 0.002 0.000 0.204 143 K C 1.584 178.082 176.600 -0.170 0.000 1.048 143 K CA 0.839 57.055 56.287 -0.117 0.000 0.940 143 K CB -0.018 32.352 32.500 -0.218 0.000 0.729 143 K HN 0.579 nan 8.250 nan 0.000 0.451 144 H N -0.025 119.031 119.070 -0.023 0.000 2.563 144 H HA 0.011 4.569 4.556 0.003 0.000 0.272 144 H C 1.961 177.294 175.328 0.009 0.000 1.005 144 H CA 1.000 57.029 56.048 -0.032 0.000 1.171 144 H CB 0.173 29.889 29.762 -0.075 0.000 1.351 144 H HN 0.246 nan 8.280 nan 0.000 0.602 145 S N 0.285 116.053 115.700 0.113 0.000 2.481 145 S HA -0.115 4.357 4.470 0.002 0.000 0.231 145 S C 1.101 175.833 174.600 0.220 0.000 0.996 145 S CA -0.143 58.139 58.200 0.137 0.000 0.942 145 S CB -0.226 63.027 63.200 0.088 0.000 0.768 145 S HN 0.185 nan 8.310 nan 0.000 0.520 146 N N 2.123 120.922 118.700 0.165 0.000 2.438 146 N HA 0.327 5.069 4.740 0.002 0.000 0.267 146 N C 1.015 176.602 175.510 0.129 0.000 1.222 146 N CA 1.273 54.416 53.050 0.156 0.000 0.930 146 N CB 0.058 38.516 38.487 -0.049 0.000 1.083 146 N HN 0.528 nan 8.380 nan 0.000 0.476 147 G N 2.120 111.016 108.800 0.159 0.000 2.179 147 G HA2 -0.285 3.676 3.960 0.002 0.000 0.220 147 G HA3 -0.285 3.676 3.960 0.002 0.000 0.220 147 G C 0.764 175.666 174.900 0.003 0.000 0.990 147 G CA 0.453 45.596 45.100 0.072 0.000 0.646 147 G HN 0.721 nan 8.290 nan 0.000 0.517 148 T N -0.642 113.959 114.554 0.078 0.000 3.228 148 T HA 0.217 4.569 4.350 0.002 0.000 0.261 148 T C 2.084 176.782 174.700 -0.004 0.000 1.171 148 T CA 0.909 63.051 62.100 0.071 0.000 1.056 148 T CB 0.069 69.004 68.868 0.111 0.000 0.938 148 T HN 0.598 nan 8.240 nan 0.000 0.539 149 I N 0.481 120.974 120.570 -0.128 0.000 2.546 149 I HA -0.050 4.121 4.170 0.002 0.000 0.255 149 I C 0.456 176.485 176.117 -0.146 0.000 1.163 149 I CA 0.470 61.670 61.300 -0.167 0.000 1.457 149 I CB -0.112 37.747 38.000 -0.235 0.000 1.092 149 I HN 0.271 nan 8.210 nan 0.000 0.434 150 H N 2.041 121.122 119.070 0.019 0.000 2.848 150 H HA 0.005 4.562 4.556 0.002 0.000 0.341 150 H C 0.586 175.900 175.328 -0.023 0.000 1.060 150 H CA 0.176 56.220 56.048 -0.008 0.000 1.444 150 H CB 0.687 30.451 29.762 0.002 0.000 1.446 150 H HN 0.279 nan 8.280 nan 0.000 0.583 151 D N 2.538 122.980 120.400 0.071 0.000 2.183 151 D HA -0.038 4.603 4.640 0.002 0.000 0.205 151 D C 0.178 176.427 176.300 -0.085 0.000 0.962 151 D CA 1.043 55.034 54.000 -0.015 0.000 0.849 151 D CB 0.624 41.386 40.800 -0.064 0.000 0.978 151 D HN 0.430 nan 8.370 nan 0.000 0.488 152 R N 0.699 121.057 120.500 -0.236 0.000 2.467 152 R HA 0.344 4.686 4.340 0.002 0.000 0.299 152 R C -0.561 175.584 176.300 -0.259 0.000 1.120 152 R CA -0.276 55.535 56.100 -0.480 0.000 0.940 152 R CB 1.816 31.326 30.300 -1.317 0.000 1.161 152 R HN -0.035 nan 8.270 nan 0.000 0.506 153 S N 0.979 116.643 115.700 -0.060 0.000 2.671 153 S HA 0.224 4.695 4.470 0.002 0.000 0.299 153 S C 0.460 174.945 174.600 -0.192 0.000 1.116 153 S CA -0.945 57.160 58.200 -0.157 0.000 0.912 153 S CB 2.033 65.156 63.200 -0.127 0.000 1.130 153 S HN 0.453 nan 8.310 nan 0.000 0.501 154 Q N -0.381 119.075 119.800 -0.574 0.000 2.482 154 Q HA 0.209 4.550 4.340 0.002 0.000 0.209 154 Q C -0.030 175.692 176.000 -0.464 0.000 0.961 154 Q CA 0.972 56.493 55.803 -0.469 0.000 0.945 154 Q CB -0.505 27.965 28.738 -0.448 0.000 1.012 154 Q HN 0.819 nan 8.270 nan 0.000 0.515 155 Y N -0.783 119.558 120.300 0.067 0.000 2.485 155 Y HA 0.269 4.820 4.550 0.002 0.000 0.260 155 Y C 0.445 176.365 175.900 0.033 0.000 1.173 155 Y CA -0.668 57.449 58.100 0.029 0.000 1.252 155 Y CB 0.408 38.871 38.460 0.005 0.000 1.123 155 Y HN -0.124 nan 8.280 nan 0.000 0.524 156 R N 1.446 122.005 120.500 0.097 0.000 2.532 156 R HA 0.793 5.134 4.340 0.002 0.000 0.272 156 R C -0.586 175.747 176.300 0.055 0.000 1.032 156 R CA -0.495 55.665 56.100 0.100 0.000 1.089 156 R CB 1.343 31.735 30.300 0.154 0.000 1.098 156 R HN 0.148 nan 8.270 nan 0.000 0.526 157 A N 1.567 124.409 122.820 0.036 0.000 2.605 157 A HA 0.337 4.658 4.320 0.002 0.000 0.294 157 A C -1.681 175.903 177.584 -0.000 0.000 1.062 157 A CA -0.783 51.249 52.037 -0.009 0.000 0.682 157 A CB 1.366 20.345 19.000 -0.035 0.000 1.278 157 A HN 0.541 nan 8.150 nan 0.000 0.410 158 L N 2.889 124.098 121.223 -0.023 0.000 2.313 158 L HA 0.707 5.048 4.340 0.002 0.000 0.282 158 L C -0.283 176.576 176.870 -0.020 0.000 1.092 158 L CA 0.181 55.029 54.840 0.014 0.000 0.831 158 L CB -0.108 41.966 42.059 0.025 0.000 1.159 158 L HN 0.580 nan 8.230 nan 0.000 0.442 159 I N 2.027 122.607 120.570 0.017 0.000 2.846 159 I HA 0.892 5.063 4.170 0.002 0.000 0.307 159 I C -0.334 175.752 176.117 -0.053 0.000 1.053 159 I CA -0.621 60.679 61.300 0.001 0.000 1.050 159 I CB 2.163 40.189 38.000 0.044 0.000 1.239 159 I HN 0.660 nan 8.210 nan 0.000 0.439 160 S N 2.130 117.730 115.700 -0.167 0.000 2.595 160 S HA 0.875 5.346 4.470 0.002 0.000 0.281 160 S C -1.403 173.132 174.600 -0.108 0.000 1.117 160 S CA -0.588 57.276 58.200 -0.559 0.000 0.873 160 S CB 1.574 64.024 63.200 -1.251 0.000 1.108 160 S HN 1.074 nan 8.310 nan 0.000 0.477 161 W N -1.037 120.025 121.300 -0.397 0.000 3.066 161 W HA 0.719 5.381 4.660 0.003 0.000 0.330 161 W C -3.585 172.765 176.519 -0.281 0.000 1.253 161 W CA -2.201 54.982 57.345 -0.269 0.000 1.187 161 W CB -0.369 28.974 29.460 -0.195 0.000 1.434 161 W HN 0.516 nan 8.180 nan 0.000 0.572 162 P HA -0.002 nan 4.420 nan 0.000 0.264 162 P C -0.090 176.934 177.300 -0.460 0.000 1.183 162 P CA 0.120 63.078 63.100 -0.236 0.000 0.763 162 P CB 0.444 32.076 31.700 -0.112 0.000 0.807 163 L N 3.846 124.705 121.223 -0.606 0.000 2.667 163 L HA -0.124 4.218 4.340 0.002 0.000 0.278 163 L C 0.795 177.156 176.870 -0.847 0.000 1.217 163 L CA 1.520 55.773 54.840 -0.978 0.000 0.935 163 L CB -0.820 40.857 42.059 -0.636 0.000 1.193 163 L HN 0.550 nan 8.230 nan 0.000 0.493 164 S N 1.111 116.040 115.700 -1.284 0.000 2.929 164 S HA -0.206 4.266 4.470 0.002 0.000 0.271 164 S C 0.676 175.217 174.600 -0.098 0.000 1.295 164 S CA 1.203 59.139 58.200 -0.442 0.000 1.277 164 S CB -1.241 61.801 63.200 -0.263 0.000 1.557 164 S HN 0.779 nan 8.310 nan 0.000 0.666 165 S N 2.170 117.832 115.700 -0.064 0.000 2.652 165 S HA 0.593 5.064 4.470 0.002 0.000 0.270 165 S C -2.223 172.546 174.600 0.282 0.000 1.243 165 S CA -1.083 57.176 58.200 0.099 0.000 0.999 165 S CB 1.025 64.288 63.200 0.104 0.000 0.973 165 S HN 0.225 nan 8.310 nan 0.000 0.544 166 P HA 0.354 nan 4.420 nan 0.000 0.281 166 P C -2.885 174.011 177.300 -0.673 0.000 1.264 166 P CA -2.417 60.623 63.100 -0.100 0.000 0.824 166 P CB -0.106 31.533 31.700 -0.101 0.000 1.092 167 P HA 0.072 nan 4.420 nan 0.000 0.273 167 P C -0.051 176.788 177.300 -0.770 0.000 1.428 167 P CA 0.289 62.385 63.100 -1.673 0.000 0.995 167 P CB -0.499 29.922 31.700 -2.132 0.000 1.286 168 T N -1.110 113.120 114.554 -0.540 0.000 2.912 168 T HA 0.202 4.553 4.350 0.002 0.000 0.280 168 T C 1.117 175.553 174.700 -0.440 0.000 0.989 168 T CA -0.717 61.135 62.100 -0.414 0.000 0.995 168 T CB 0.564 69.261 68.868 -0.285 0.000 1.077 168 T HN -0.039 nan 8.240 nan 0.000 0.531 169 V N 2.803 122.354 119.914 -0.605 0.000 3.494 169 V HA -0.124 3.998 4.120 0.002 0.000 0.272 169 V C 2.173 177.977 176.094 -0.484 0.000 1.233 169 V CA 1.299 63.228 62.300 -0.617 0.000 1.205 169 V CB -2.844 28.475 31.823 -0.840 0.000 0.958 169 V HN 1.077 nan 8.190 nan 0.000 0.495 170 N N -0.428 118.266 118.700 -0.010 0.000 2.232 170 N HA -0.244 4.498 4.740 0.002 0.000 0.220 170 N C 0.450 175.951 175.510 -0.015 0.000 1.065 170 N CA 0.826 53.873 53.050 -0.004 0.000 0.947 170 N CB -0.310 38.179 38.487 0.003 0.000 1.170 170 N HN 0.498 nan 8.380 nan 0.000 0.591 171 S N 0.337 115.993 115.700 -0.073 0.000 2.475 171 S HA 0.186 4.658 4.470 0.002 0.000 0.281 171 S C -0.127 174.446 174.600 -0.045 0.000 1.198 171 S CA -0.889 57.282 58.200 -0.049 0.000 1.063 171 S CB 1.522 64.630 63.200 -0.154 0.000 0.972 171 S HN 0.289 nan 8.310 nan 0.000 0.486 172 R N 3.252 123.730 120.500 -0.037 0.000 2.294 172 R HA 0.401 4.742 4.340 0.002 0.000 0.319 172 R C -1.201 175.042 176.300 -0.095 0.000 0.984 172 R CA -0.425 55.631 56.100 -0.072 0.000 0.861 172 R CB 0.616 30.863 30.300 -0.088 0.000 1.104 172 R HN 0.436 nan 8.270 nan 0.000 0.451 173 V N 5.496 125.347 119.914 -0.105 0.000 2.455 173 V HA 0.051 4.172 4.120 0.002 0.000 0.273 173 V C 0.953 176.920 176.094 -0.211 0.000 1.045 173 V CA -0.035 62.183 62.300 -0.138 0.000 0.976 173 V CB 1.422 33.167 31.823 -0.129 0.000 0.993 173 V HN 0.848 nan 8.190 nan 0.000 0.475 174 E N 2.786 122.845 120.200 -0.234 0.000 2.190 174 E HA 0.097 4.449 4.350 0.002 0.000 0.191 174 E C 0.444 176.631 176.600 -0.689 0.000 0.978 174 E CA 0.848 57.052 56.400 -0.327 0.000 0.839 174 E CB 0.414 30.027 29.700 -0.145 0.000 0.787 174 E HN 0.919 nan 8.360 nan 0.000 0.473 175 c N -1.090 117.177 118.600 -0.556 0.000 3.176 175 c HA 0.478 5.049 4.570 0.002 0.000 0.343 175 c C -1.018 172.909 174.090 -0.271 0.000 1.332 175 c CA -1.393 54.542 56.329 -0.656 0.000 1.200 175 c CB 0.489 42.511 42.510 -0.813 0.000 1.440 175 c HN 0.009 nan 8.230 nan 0.000 0.458 176 I N 2.429 122.908 120.570 -0.153 0.000 2.353 176 I HA 0.794 4.965 4.170 0.002 0.000 0.293 176 I C 0.844 176.899 176.117 -0.103 0.000 0.992 176 I CA 1.131 62.383 61.300 -0.079 0.000 1.268 176 I CB 0.520 38.506 38.000 -0.022 0.000 1.387 176 I HN 1.481 nan 8.210 nan 0.000 0.478 177 G N 6.451 115.184 108.800 -0.112 0.000 2.337 177 G HA2 0.143 4.104 3.960 0.002 0.000 0.298 177 G HA3 0.143 4.104 3.960 0.002 0.000 0.298 177 G C -1.030 173.805 174.900 -0.108 0.000 1.335 177 G CA -0.636 44.310 45.100 -0.257 0.000 0.875 177 G HN 0.634 nan 8.290 nan 0.000 0.579 178 W N -0.102 121.205 121.300 0.012 0.000 2.653 178 W HA 0.635 5.296 4.660 0.003 0.000 0.391 178 W C -0.010 176.533 176.519 0.040 0.000 0.962 178 W CA -0.000 57.356 57.345 0.020 0.000 1.900 178 W CB 0.356 29.818 29.460 0.003 0.000 1.176 178 W HN 0.895 nan 8.180 nan 0.000 0.582 179 S N 1.760 117.544 115.700 0.139 0.000 2.543 179 S HA 0.561 5.033 4.470 0.002 0.000 0.273 179 S C -0.759 173.849 174.600 0.013 0.000 1.152 179 S CA 0.046 58.338 58.200 0.154 0.000 0.910 179 S CB 1.478 64.808 63.200 0.215 0.000 1.105 179 S HN 0.281 nan 8.310 nan 0.000 0.465 180 S N 2.238 117.963 115.700 0.041 0.000 2.643 180 S HA 0.878 5.349 4.470 0.002 0.000 0.270 180 S C -0.806 173.749 174.600 -0.075 0.000 1.166 180 S CA -0.354 57.851 58.200 0.009 0.000 0.815 180 S CB 1.610 64.871 63.200 0.102 0.000 1.139 180 S HN 1.019 nan 8.310 nan 0.000 0.472 181 T N -0.165 114.337 114.554 -0.087 0.000 2.802 181 T HA 0.774 5.125 4.350 0.002 0.000 0.311 181 T C -1.724 172.940 174.700 -0.060 0.000 1.405 181 T CA -0.033 61.947 62.100 -0.201 0.000 1.016 181 T CB 1.490 70.205 68.868 -0.256 0.000 1.352 181 T HN 1.458 nan 8.240 nan 0.000 0.498 182 S N 0.188 115.841 115.700 -0.078 0.000 2.543 182 S HA 0.723 5.194 4.470 0.002 0.000 0.274 182 S C -1.544 173.033 174.600 -0.039 0.000 1.149 182 S CA -0.266 57.913 58.200 -0.035 0.000 0.866 182 S CB 0.257 63.416 63.200 -0.067 0.000 1.111 182 S HN 1.518 nan 8.310 nan 0.000 0.457 183 c N 2.720 121.338 118.600 0.030 0.000 3.283 183 c HA 0.651 5.223 4.570 0.002 0.000 0.359 183 c C -1.108 173.094 174.090 0.187 0.000 1.160 183 c CA -0.889 55.509 56.329 0.115 0.000 1.232 183 c CB 0.762 43.349 42.510 0.128 0.000 1.571 183 c HN 1.001 nan 8.230 nan 0.000 0.522 184 H N 1.675 120.859 119.070 0.190 0.000 2.473 184 H HA 0.354 4.912 4.556 0.002 0.000 0.327 184 H C 0.000 175.552 175.328 0.373 0.000 1.105 184 H CA 0.716 56.872 56.048 0.181 0.000 1.280 184 H CB 1.943 31.682 29.762 -0.039 0.000 1.450 184 H HN 0.954 nan 8.280 nan 0.000 0.492 185 D N 1.992 122.610 120.400 0.363 0.000 2.340 185 D HA 0.127 4.769 4.640 0.002 0.000 0.217 185 D C 1.439 178.175 176.300 0.727 0.000 1.081 185 D CA 0.535 54.846 54.000 0.519 0.000 0.842 185 D CB 0.466 41.526 40.800 0.433 0.000 0.934 185 D HN 0.852 nan 8.370 nan 0.000 0.511 186 G N 0.342 109.693 108.800 0.919 0.000 2.284 186 G HA2 -0.318 3.643 3.960 0.002 0.000 0.216 186 G HA3 -0.318 3.643 3.960 0.002 0.000 0.216 186 G C 1.202 176.385 174.900 0.471 0.000 1.009 186 G CA 0.258 45.812 45.100 0.756 0.000 0.625 186 G HN 0.391 nan 8.290 nan 0.000 0.501 187 K N -0.705 119.897 120.400 0.337 0.000 2.225 187 K HA 0.382 4.704 4.320 0.002 0.000 0.204 187 K C 0.945 177.535 176.600 -0.018 0.000 1.047 187 K CA 1.274 57.628 56.287 0.113 0.000 0.970 187 K CB 0.532 33.018 32.500 -0.022 0.000 0.939 187 K HN 0.297 nan 8.250 nan 0.000 0.472 188 T N -0.626 113.705 114.554 -0.372 0.000 2.731 188 T HA 0.306 4.657 4.350 0.002 0.000 0.300 188 T C -1.798 172.295 174.700 -1.011 0.000 1.283 188 T CA -0.777 60.872 62.100 -0.750 0.000 1.005 188 T CB 1.712 70.236 68.868 -0.574 0.000 1.420 188 T HN 0.077 nan 8.240 nan 0.000 0.503 189 R N 1.717 121.812 120.500 -0.676 0.000 2.428 189 R HA 0.679 5.021 4.340 0.002 0.000 0.294 189 R C -0.506 175.713 176.300 -0.135 0.000 1.000 189 R CA -0.613 55.300 56.100 -0.312 0.000 0.960 189 R CB 1.084 31.341 30.300 -0.072 0.000 1.076 189 R HN 0.692 nan 8.270 nan 0.000 0.475 190 M N 3.076 122.712 119.600 0.060 0.000 2.268 190 M HA 0.340 4.822 4.480 0.002 0.000 0.344 190 M C -1.408 174.943 176.300 0.085 0.000 1.106 190 M CA -0.147 55.253 55.300 0.167 0.000 1.010 190 M CB 1.809 34.531 32.600 0.202 0.000 1.649 190 M HN 0.578 nan 8.290 nan 0.000 0.443 191 S N 5.512 121.277 115.700 0.108 0.000 2.521 191 S HA 0.710 5.181 4.470 0.002 0.000 0.295 191 S C -0.923 173.724 174.600 0.078 0.000 1.098 191 S CA -0.680 57.557 58.200 0.061 0.000 0.999 191 S CB 1.537 64.745 63.200 0.014 0.000 1.034 191 S HN 0.706 nan 8.310 nan 0.000 0.483 192 I N 1.892 122.477 120.570 0.024 0.000 2.466 192 I HA 0.483 4.655 4.170 0.002 0.000 0.289 192 I C -0.956 175.171 176.117 0.016 0.000 1.026 192 I CA -0.465 60.858 61.300 0.040 0.000 1.078 192 I CB 1.712 39.709 38.000 -0.004 0.000 1.249 192 I HN 0.494 nan 8.210 nan 0.000 0.429 193 c N 6.637 125.253 118.600 0.026 0.000 2.547 193 c HA 0.618 5.190 4.570 0.002 0.000 0.313 193 c C -0.067 173.945 174.090 -0.130 0.000 1.191 193 c CA -0.588 55.702 56.329 -0.064 0.000 1.474 193 c CB 1.426 43.882 42.510 -0.091 0.000 2.081 193 c HN 0.551 nan 8.230 nan 0.000 0.476 194 I N 3.196 123.584 120.570 -0.304 0.000 2.412 194 I HA 0.610 4.782 4.170 0.002 0.000 0.296 194 I C 0.351 175.843 176.117 -1.042 0.000 0.987 194 I CA 0.462 61.450 61.300 -0.520 0.000 1.180 194 I CB 1.704 39.397 38.000 -0.513 0.000 1.340 194 I HN 0.819 nan 8.210 nan 0.000 0.455 195 S N 3.811 119.020 115.700 -0.818 0.000 2.685 195 S HA 1.012 5.484 4.470 0.002 0.000 0.282 195 S C -0.398 174.078 174.600 -0.206 0.000 1.159 195 S CA -0.175 57.554 58.200 -0.784 0.000 0.833 195 S CB 2.135 65.131 63.200 -0.340 0.000 1.151 195 S HN 1.366 nan 8.310 nan 0.000 0.485 196 G N 0.402 109.328 108.800 0.210 0.000 2.423 196 G HA2 0.221 4.183 3.960 0.002 0.000 0.684 196 G HA3 0.221 4.183 3.960 0.002 0.000 0.684 196 G C -3.475 171.640 174.900 0.358 0.000 1.309 196 G CA -0.385 44.858 45.100 0.239 0.000 0.950 196 G HN 0.793 nan 8.290 nan 0.000 0.587 197 P HA 0.269 nan 4.420 nan 0.000 0.274 197 P C 0.592 177.936 177.300 0.073 0.000 1.256 197 P CA -0.464 62.680 63.100 0.074 0.000 0.795 197 P CB 0.603 32.320 31.700 0.028 0.000 1.038 198 N N 1.146 119.833 118.700 -0.022 0.000 2.137 198 N HA -0.176 4.566 4.740 0.002 0.000 0.190 198 N C 1.089 176.593 175.510 -0.009 0.000 1.017 198 N CA 1.545 54.570 53.050 -0.041 0.000 0.859 198 N CB -0.856 37.578 38.487 -0.088 0.000 1.002 198 N HN 0.571 nan 8.380 nan 0.000 0.428 199 N N -0.820 117.874 118.700 -0.010 0.000 2.268 199 N HA 0.047 4.788 4.740 0.002 0.000 0.204 199 N C -0.294 175.212 175.510 -0.008 0.000 1.124 199 N CA 0.101 53.142 53.050 -0.015 0.000 0.838 199 N CB 0.098 38.575 38.487 -0.017 0.000 0.994 199 N HN -0.065 nan 8.380 nan 0.000 0.489 200 N N -0.206 118.501 118.700 0.012 0.000 2.577 200 N HA 0.265 5.007 4.740 0.002 0.000 0.285 200 N C -1.193 174.330 175.510 0.022 0.000 1.658 200 N CA -0.155 52.900 53.050 0.008 0.000 0.865 200 N CB 0.951 39.445 38.487 0.011 0.000 1.419 200 N HN 0.353 nan 8.380 nan 0.000 0.495 201 A N 0.430 123.270 122.820 0.034 0.000 2.313 201 A HA 0.736 5.057 4.320 0.002 0.000 0.261 201 A C 0.338 177.881 177.584 -0.068 0.000 1.090 201 A CA -0.044 52.014 52.037 0.035 0.000 0.807 201 A CB 0.380 19.468 19.000 0.146 0.000 1.055 201 A HN 0.333 nan 8.150 nan 0.000 0.492 202 S N -0.784 114.848 115.700 -0.113 0.000 2.541 202 S HA 0.738 5.209 4.470 0.002 0.000 0.271 202 S C -0.610 173.902 174.600 -0.146 0.000 1.133 202 S CA -0.126 58.003 58.200 -0.119 0.000 0.876 202 S CB 1.370 64.526 63.200 -0.073 0.000 1.105 202 S HN 1.944 nan 8.310 nan 0.000 0.470 203 A N 1.718 124.463 122.820 -0.124 0.000 2.305 203 A HA 0.790 5.112 4.320 0.002 0.000 0.322 203 A C -0.608 176.954 177.584 -0.037 0.000 1.187 203 A CA -0.791 51.203 52.037 -0.071 0.000 0.825 203 A CB 0.830 19.812 19.000 -0.029 0.000 1.164 203 A HN 1.079 nan 8.150 nan 0.000 0.498 204 V N 3.508 123.436 119.914 0.023 0.000 2.409 204 V HA 0.336 4.457 4.120 0.002 0.000 0.291 204 V C -0.750 175.421 176.094 0.127 0.000 1.020 204 V CA -0.204 62.124 62.300 0.046 0.000 0.848 204 V CB 1.278 33.169 31.823 0.113 0.000 0.990 204 V HN 0.719 nan 8.190 nan 0.000 0.430 205 I N 4.663 125.232 120.570 -0.002 0.000 2.312 205 I HA 0.383 4.554 4.170 0.002 0.000 0.290 205 I C -0.590 175.533 176.117 0.009 0.000 1.008 205 I CA 0.134 61.417 61.300 -0.028 0.000 1.226 205 I CB 0.913 38.748 38.000 -0.275 0.000 1.371 205 I HN 0.515 nan 8.210 nan 0.000 0.468 206 W N 6.827 128.097 121.300 -0.050 0.000 2.469 206 W HA 0.520 5.181 4.660 0.002 0.000 0.320 206 W C -0.681 175.886 176.519 0.081 0.000 1.086 206 W CA -0.611 56.740 57.345 0.011 0.000 1.211 206 W CB 0.803 30.261 29.460 -0.003 0.000 1.298 206 W HN 0.301 nan 8.180 nan 0.000 0.525 207 Y N 3.370 123.752 120.300 0.136 0.000 2.396 207 Y HA 0.217 4.769 4.550 0.002 0.000 0.332 207 Y C 0.464 176.415 175.900 0.084 0.000 1.034 207 Y CA -1.062 57.086 58.100 0.079 0.000 1.057 207 Y CB 1.330 39.812 38.460 0.037 0.000 1.220 207 Y HN 0.583 nan 8.280 nan 0.000 0.440 208 N N 4.111 122.585 118.700 -0.377 0.000 2.735 208 N HA -0.261 4.481 4.740 0.002 0.000 0.248 208 N C -0.290 175.217 175.510 -0.006 0.000 1.083 208 N CA 1.585 54.490 53.050 -0.241 0.000 0.703 208 N CB -0.654 37.710 38.487 -0.205 0.000 1.005 208 N HN 0.915 nan 8.380 nan 0.000 0.550 209 R N -2.810 117.748 120.500 0.097 0.000 3.770 209 R HA -0.252 4.089 4.340 0.002 0.000 0.305 209 R C -0.510 176.056 176.300 0.443 0.000 1.184 209 R CA 1.474 57.725 56.100 0.253 0.000 0.823 209 R CB -1.931 28.439 30.300 0.117 0.000 1.285 209 R HN 0.538 nan 8.270 nan 0.000 0.499 210 R N 0.528 121.218 120.500 0.317 0.000 2.686 210 R HA 0.399 4.740 4.340 0.002 0.000 0.286 210 R C -2.546 173.546 176.300 -0.346 0.000 0.969 210 R CA -2.155 53.959 56.100 0.024 0.000 0.898 210 R CB 2.145 32.442 30.300 -0.004 0.000 1.183 210 R HN -0.153 nan 8.270 nan 0.000 0.456 211 P HA 0.054 nan 4.420 nan 0.000 0.276 211 P C -0.061 176.967 177.300 -0.454 0.000 1.235 211 P CA -0.062 62.368 63.100 -1.116 0.000 0.772 211 P CB 1.390 32.359 31.700 -1.218 0.000 0.871 212 V N 2.285 122.024 119.914 -0.292 0.000 3.090 212 V HA 0.147 4.268 4.120 0.002 0.000 0.237 212 V C 0.857 176.896 176.094 -0.091 0.000 1.209 212 V CA 1.226 63.449 62.300 -0.129 0.000 1.209 212 V CB 0.163 31.965 31.823 -0.034 0.000 0.971 212 V HN 0.513 nan 8.190 nan 0.000 0.477 213 T N 0.673 115.176 114.554 -0.085 0.000 2.906 213 T HA 0.707 5.059 4.350 0.002 0.000 0.295 213 T C -1.302 173.371 174.700 -0.045 0.000 1.061 213 T CA -0.422 61.663 62.100 -0.024 0.000 1.000 213 T CB 2.649 71.563 68.868 0.076 0.000 1.103 213 T HN 0.220 nan 8.240 nan 0.000 0.486 214 E N 1.056 121.240 120.200 -0.026 0.000 2.293 214 E HA 0.681 5.032 4.350 0.002 0.000 0.270 214 E C -1.066 175.514 176.600 -0.034 0.000 0.879 214 E CA -0.544 55.832 56.400 -0.040 0.000 0.756 214 E CB 2.103 31.775 29.700 -0.047 0.000 1.208 214 E HN 0.460 nan 8.360 nan 0.000 0.428 215 I N 1.765 122.292 120.570 -0.072 0.000 2.478 215 I HA 0.302 4.473 4.170 0.002 0.000 0.287 215 I C -0.298 175.778 176.117 -0.069 0.000 1.042 215 I CA -0.689 60.556 61.300 -0.092 0.000 1.067 215 I CB 1.566 39.410 38.000 -0.259 0.000 1.233 215 I HN 0.408 nan 8.210 nan 0.000 0.431 216 N N 3.185 121.878 118.700 -0.013 0.000 2.513 216 N HA 0.120 4.862 4.740 0.002 0.000 0.274 216 N C -0.020 175.487 175.510 -0.006 0.000 1.189 216 N CA -0.157 52.884 53.050 -0.015 0.000 0.975 216 N CB 1.259 39.752 38.487 0.010 0.000 1.157 216 N HN 0.565 nan 8.380 nan 0.000 0.465 217 T N 1.846 116.341 114.554 -0.099 0.000 2.933 217 T HA -0.058 4.294 4.350 0.002 0.000 0.306 217 T C 0.920 175.573 174.700 -0.078 0.000 1.045 217 T CA 0.339 62.297 62.100 -0.237 0.000 1.143 217 T CB 0.010 68.765 68.868 -0.188 0.000 1.003 217 T HN 0.669 nan 8.240 nan 0.000 0.540 218 W N 3.441 124.691 121.300 -0.083 0.000 2.993 218 W HA 0.610 5.271 4.660 0.002 0.000 0.290 218 W C 1.304 177.801 176.519 -0.036 0.000 1.203 218 W CA 0.062 57.363 57.345 -0.074 0.000 1.582 218 W CB -0.069 29.313 29.460 -0.129 0.000 1.033 218 W HN 0.676 nan 8.180 nan 0.000 0.594 219 A N 0.981 123.696 122.820 -0.174 0.000 2.508 219 A HA 0.353 4.675 4.320 0.002 0.000 0.250 219 A C 1.176 178.707 177.584 -0.087 0.000 1.208 219 A CA -0.332 51.668 52.037 -0.063 0.000 0.960 219 A CB -0.297 18.665 19.000 -0.065 0.000 1.099 219 A HN 0.190 nan 8.150 nan 0.000 0.542 220 R N -0.195 120.231 120.500 -0.124 0.000 3.416 220 R HA -0.200 4.142 4.340 0.002 0.000 0.263 220 R C -0.362 175.896 176.300 -0.071 0.000 1.053 220 R CA 1.220 57.271 56.100 -0.080 0.000 0.705 220 R CB -2.630 27.649 30.300 -0.036 0.000 1.124 220 R HN 0.701 nan 8.270 nan 0.000 0.444 221 N N 0.479 119.120 118.700 -0.098 0.000 2.751 221 N HA 0.213 4.955 4.740 0.002 0.000 0.238 221 N C -0.436 175.037 175.510 -0.062 0.000 1.351 221 N CA -0.518 52.491 53.050 -0.068 0.000 0.751 221 N CB 0.554 39.007 38.487 -0.056 0.000 1.342 221 N HN 0.286 nan 8.380 nan 0.000 0.540 222 I N 1.465 122.020 120.570 -0.025 0.000 7.277 222 I HA -0.301 3.870 4.170 0.002 0.000 0.126 222 I C -0.143 176.024 176.117 0.083 0.000 1.720 222 I CA 0.163 61.492 61.300 0.048 0.000 2.268 222 I CB -0.939 37.040 38.000 -0.035 0.000 3.404 222 I HN 0.501 nan 8.210 nan 0.000 0.234 223 L N 6.698 127.940 121.223 0.031 0.000 2.540 223 L HA 0.252 4.593 4.340 0.002 0.000 0.276 223 L C 0.813 177.759 176.870 0.127 0.000 1.212 223 L CA 0.853 55.620 54.840 -0.122 0.000 0.893 223 L CB 0.204 42.096 42.059 -0.279 0.000 1.138 223 L HN 0.557 nan 8.230 nan 0.000 0.491 224 R N 2.472 123.051 120.500 0.131 0.000 2.710 224 R HA 0.675 5.016 4.340 0.002 0.000 0.270 224 R C -0.923 175.455 176.300 0.130 0.000 1.021 224 R CA -0.692 55.526 56.100 0.197 0.000 0.889 224 R CB 1.384 31.816 30.300 0.220 0.000 1.243 224 R HN 0.575 nan 8.270 nan 0.000 0.464 225 T N -1.216 113.353 114.554 0.025 0.000 2.551 225 T HA 0.169 4.521 4.350 0.002 0.000 0.249 225 T C 0.633 175.253 174.700 -0.134 0.000 0.851 225 T CA -0.289 61.705 62.100 -0.178 0.000 1.149 225 T CB 1.278 69.829 68.868 -0.528 0.000 1.456 225 T HN 0.640 nan 8.240 nan 0.000 0.514 226 Q N 0.125 119.793 119.800 -0.221 0.000 2.050 226 Q HA -0.038 4.304 4.340 0.002 0.000 0.202 226 Q C -0.056 175.866 176.000 -0.130 0.000 0.980 226 Q CA 1.466 57.164 55.803 -0.176 0.000 0.840 226 Q CB 0.046 28.645 28.738 -0.231 0.000 0.898 226 Q HN 0.616 nan 8.270 nan 0.000 0.424 227 E N -0.577 119.526 120.200 -0.163 0.000 3.413 227 E HA -0.148 4.204 4.350 0.002 0.000 0.300 227 E C -0.523 175.858 176.600 -0.365 0.000 0.891 227 E CA 1.142 57.490 56.400 -0.088 0.000 1.050 227 E CB -2.126 27.686 29.700 0.187 0.000 1.534 227 E HN 0.461 nan 8.360 nan 0.000 0.436 228 S N -1.375 113.893 115.700 -0.720 0.000 2.615 228 S HA 0.481 4.952 4.470 0.002 0.000 0.269 228 S C -0.292 173.819 174.600 -0.815 0.000 1.161 228 S CA -0.578 57.076 58.200 -0.910 0.000 0.817 228 S CB 2.158 65.306 63.200 -0.088 0.000 1.131 228 S HN 0.227 nan 8.310 nan 0.000 0.467 229 E N 0.102 120.029 120.200 -0.454 0.000 2.415 229 E HA 0.376 4.727 4.350 0.002 0.000 0.262 229 E C 0.461 176.997 176.600 -0.107 0.000 1.038 229 E CA -0.730 55.555 56.400 -0.193 0.000 0.921 229 E CB 0.004 29.716 29.700 0.021 0.000 0.950 229 E HN 0.819 nan 8.360 nan 0.000 0.438 230 c N 1.602 120.160 118.600 -0.069 0.000 2.478 230 c HA 0.775 5.346 4.570 0.002 0.000 0.379 230 c C 0.122 174.235 174.090 0.039 0.000 1.470 230 c CA -0.962 55.350 56.329 -0.029 0.000 2.066 230 c CB 0.110 42.612 42.510 -0.013 0.000 2.001 230 c HN 0.605 nan 8.230 nan 0.000 0.550 231 V N -0.350 119.593 119.914 0.048 0.000 2.789 231 V HA 0.545 4.666 4.120 0.002 0.000 0.311 231 V C -0.288 175.869 176.094 0.105 0.000 1.073 231 V CA -0.217 62.127 62.300 0.073 0.000 0.921 231 V CB 1.304 33.145 31.823 0.029 0.000 1.009 231 V HN 1.191 nan 8.190 nan 0.000 0.426 232 c N 2.925 121.611 118.600 0.144 0.000 2.562 232 c HA 0.731 5.303 4.570 0.002 0.000 0.332 232 c C -0.339 173.870 174.090 0.197 0.000 1.201 232 c CA -0.544 55.884 56.329 0.166 0.000 1.803 232 c CB 1.172 43.800 42.510 0.196 0.000 2.328 232 c HN 1.015 nan 8.230 nan 0.000 0.500 233 H N 2.197 121.303 119.070 0.060 0.000 3.096 233 H HA 0.187 4.744 4.556 0.003 0.000 0.335 233 H C -0.121 175.218 175.328 0.018 0.000 0.990 233 H CA 0.012 56.095 56.048 0.058 0.000 1.393 233 H CB 0.802 30.599 29.762 0.057 0.000 1.742 233 H HN 0.876 nan 8.280 nan 0.000 0.501 234 N N 3.367 121.852 118.700 -0.359 0.000 2.716 234 N HA -0.224 4.518 4.740 0.002 0.000 0.250 234 N C 1.070 176.301 175.510 -0.465 0.000 1.033 234 N CA 2.232 55.130 53.050 -0.254 0.000 0.727 234 N CB -1.231 37.091 38.487 -0.275 0.000 0.950 234 N HN 1.154 nan 8.380 nan 0.000 0.541 235 G N -3.025 105.347 108.800 -0.713 0.000 2.241 235 G HA2 -0.289 3.673 3.960 0.002 0.000 0.244 235 G HA3 -0.289 3.673 3.960 0.002 0.000 0.244 235 G C 0.019 174.657 174.900 -0.436 0.000 0.998 235 G CA 0.225 44.578 45.100 -1.244 0.000 0.621 235 G HN 0.828 nan 8.290 nan 0.000 0.519 236 V N 1.456 121.261 119.914 -0.182 0.000 2.385 236 V HA 0.465 4.586 4.120 0.002 0.000 0.269 236 V C 0.525 176.683 176.094 0.108 0.000 1.043 236 V CA -0.234 62.076 62.300 0.016 0.000 0.906 236 V CB 1.240 33.116 31.823 0.087 0.000 0.995 236 V HN 0.471 nan 8.190 nan 0.000 0.467 237 c N 7.691 126.385 118.600 0.156 0.000 2.317 237 c HA 0.441 5.012 4.570 0.002 0.000 0.306 237 c C -2.299 171.909 174.090 0.198 0.000 1.087 237 c CA -1.583 54.853 56.329 0.178 0.000 1.529 237 c CB 0.148 42.773 42.510 0.193 0.000 1.880 237 c HN 0.616 nan 8.230 nan 0.000 0.417 238 P HA 0.401 nan 4.420 nan 0.000 0.275 238 P C -0.635 176.651 177.300 -0.023 0.000 1.228 238 P CA 0.075 63.109 63.100 -0.110 0.000 0.786 238 P CB 0.810 32.358 31.700 -0.253 0.000 0.927 239 V N 3.153 123.066 119.914 -0.002 0.000 2.760 239 V HA 0.273 4.395 4.120 0.002 0.000 0.309 239 V C -0.242 175.825 176.094 -0.045 0.000 1.077 239 V CA -0.771 61.525 62.300 -0.007 0.000 0.910 239 V CB 2.516 34.414 31.823 0.126 0.000 1.008 239 V HN 0.185 nan 8.190 nan 0.000 0.424 240 V N 4.845 124.657 119.914 -0.169 0.000 2.394 240 V HA 0.560 4.681 4.120 0.002 0.000 0.282 240 V C -0.622 175.382 176.094 -0.151 0.000 1.031 240 V CA -0.242 62.008 62.300 -0.084 0.000 0.881 240 V CB 1.085 32.847 31.823 -0.102 0.000 0.982 240 V HN 0.656 nan 8.190 nan 0.000 0.451 241 F N 1.718 121.752 119.950 0.139 0.000 2.561 241 F HA 0.720 5.249 4.527 0.002 0.000 0.321 241 F C 0.485 176.419 175.800 0.224 0.000 1.065 241 F CA -0.491 57.629 58.000 0.200 0.000 0.934 241 F CB 2.547 41.791 39.000 0.406 0.000 1.215 241 F HN 0.326 nan 8.300 nan 0.000 0.471 242 T N 1.012 115.768 114.554 0.336 0.000 2.916 242 T HA 0.376 4.728 4.350 0.002 0.000 0.298 242 T C -1.914 172.815 174.700 0.049 0.000 1.031 242 T CA -0.695 61.528 62.100 0.206 0.000 0.993 242 T CB 1.876 70.778 68.868 0.057 0.000 1.045 242 T HN 0.428 nan 8.240 nan 0.000 0.454 243 D N 0.576 120.960 120.400 -0.026 0.000 2.896 243 D HA 0.669 5.310 4.640 0.002 0.000 0.241 243 D C 0.107 176.349 176.300 -0.097 0.000 1.188 243 D CA 0.477 54.297 54.000 -0.299 0.000 0.879 243 D CB 1.741 41.891 40.800 -1.082 0.000 1.553 243 D HN 0.964 nan 8.370 nan 0.000 0.515 244 G N 1.281 110.036 108.800 -0.074 0.000 2.331 244 G HA2 0.107 4.068 3.960 0.002 0.000 0.479 244 G HA3 0.107 4.068 3.960 0.002 0.000 0.479 244 G C -0.628 174.281 174.900 0.014 0.000 1.262 244 G CA -0.251 44.840 45.100 -0.016 0.000 1.029 244 G HN 0.537 nan 8.290 nan 0.000 0.487 245 S N -0.355 115.350 115.700 0.010 0.000 2.563 245 S HA 0.461 4.932 4.470 0.002 0.000 0.284 245 S C 1.533 176.200 174.600 0.111 0.000 1.331 245 S CA 1.051 59.250 58.200 -0.003 0.000 1.047 245 S CB 0.825 63.958 63.200 -0.111 0.000 0.859 245 S HN 2.086 nan 8.310 nan 0.000 0.514 246 A N 2.707 125.554 122.820 0.046 0.000 2.267 246 A HA 0.236 4.557 4.320 0.002 0.000 0.213 246 A C 1.375 178.878 177.584 -0.135 0.000 1.192 246 A CA 0.667 52.754 52.037 0.084 0.000 0.851 246 A CB -0.082 18.967 19.000 0.082 0.000 0.881 246 A HN 0.952 nan 8.150 nan 0.000 0.494 247 T N -4.240 110.188 114.554 -0.210 0.000 3.339 247 T HA 0.549 4.900 4.350 0.002 0.000 0.292 247 T C 0.351 174.643 174.700 -0.680 0.000 1.012 247 T CA 0.388 62.334 62.100 -0.256 0.000 0.937 247 T CB 0.199 69.009 68.868 -0.097 0.000 1.164 247 T HN 0.978 nan 8.240 nan 0.000 0.509 248 G N 1.244 109.417 108.800 -1.045 0.000 2.488 248 G HA2 0.586 4.548 3.960 0.002 0.000 0.301 248 G HA3 0.586 4.548 3.960 0.002 0.000 0.301 248 G C -3.364 170.865 174.900 -1.119 0.000 1.339 248 G CA -1.132 42.979 45.100 -1.647 0.000 0.803 248 G HN -0.020 nan 8.290 nan 0.000 0.482 249 P HA 0.428 nan 4.420 nan 0.000 0.266 249 P C -0.110 177.176 177.300 -0.024 0.000 1.195 249 P CA 0.502 63.474 63.100 -0.214 0.000 0.768 249 P CB 1.221 32.863 31.700 -0.096 0.000 0.838 250 A N 2.470 125.363 122.820 0.121 0.000 2.483 250 A HA 0.553 4.875 4.320 0.002 0.000 0.286 250 A C -0.889 176.772 177.584 0.128 0.000 1.207 250 A CA -0.610 51.487 52.037 0.100 0.000 0.764 250 A CB 1.127 20.181 19.000 0.090 0.000 1.341 250 A HN 0.482 nan 8.150 nan 0.000 0.428 251 E N 0.896 121.205 120.200 0.181 0.000 2.070 251 E HA 0.390 4.742 4.350 0.002 0.000 0.261 251 E C -1.073 175.761 176.600 0.390 0.000 0.926 251 E CA -0.227 56.349 56.400 0.293 0.000 0.760 251 E CB 1.325 31.282 29.700 0.427 0.000 1.133 251 E HN 0.507 nan 8.360 nan 0.000 0.420 252 T N 3.096 117.795 114.554 0.242 0.000 2.837 252 T HA 0.438 4.789 4.350 0.002 0.000 0.285 252 T C 0.016 174.825 174.700 0.181 0.000 0.984 252 T CA -0.479 61.757 62.100 0.227 0.000 1.049 252 T CB 0.851 69.785 68.868 0.109 0.000 0.947 252 T HN 0.259 nan 8.240 nan 0.000 0.472 253 R N 1.843 122.467 120.500 0.206 0.000 2.744 253 R HA 0.578 4.919 4.340 0.002 0.000 0.279 253 R C -0.896 175.488 176.300 0.142 0.000 0.977 253 R CA -0.879 55.259 56.100 0.064 0.000 0.906 253 R CB 2.004 32.093 30.300 -0.352 0.000 1.197 253 R HN 0.495 nan 8.270 nan 0.000 0.463 254 I N 2.937 123.508 120.570 0.002 0.000 2.355 254 I HA 0.290 4.461 4.170 0.002 0.000 0.288 254 I C -0.810 175.190 176.117 -0.195 0.000 0.999 254 I CA -0.627 60.596 61.300 -0.128 0.000 1.163 254 I CB 0.942 38.720 38.000 -0.370 0.000 1.316 254 I HN 0.472 nan 8.210 nan 0.000 0.454 255 Y N 5.157 125.341 120.300 -0.193 0.000 2.342 255 Y HA 0.362 4.913 4.550 0.002 0.000 0.334 255 Y C -0.518 175.039 175.900 -0.572 0.000 1.067 255 Y CA -0.391 57.516 58.100 -0.321 0.000 1.128 255 Y CB 1.571 39.773 38.460 -0.430 0.000 1.200 255 Y HN 0.348 nan 8.280 nan 0.000 0.464 256 Y N 3.916 124.091 120.300 -0.207 0.000 2.417 256 Y HA 0.365 4.917 4.550 0.002 0.000 0.336 256 Y C -0.878 174.916 175.900 -0.176 0.000 0.961 256 Y CA -0.900 57.130 58.100 -0.116 0.000 1.215 256 Y CB 0.269 38.684 38.460 -0.074 0.000 1.120 256 Y HN 0.416 nan 8.280 nan 0.000 0.499 257 F N 2.398 122.460 119.950 0.186 0.000 2.432 257 F HA 0.589 5.117 4.527 0.002 0.000 0.329 257 F C 0.070 175.882 175.800 0.021 0.000 1.076 257 F CA -1.028 57.039 58.000 0.111 0.000 1.018 257 F CB 1.677 40.734 39.000 0.095 0.000 1.201 257 F HN 0.184 nan 8.300 nan 0.000 0.489 258 K N 1.459 121.952 120.400 0.155 0.000 2.565 258 K HA 0.268 4.590 4.320 0.002 0.000 0.249 258 K C -0.780 175.710 176.600 -0.184 0.000 0.958 258 K CA -0.408 55.850 56.287 -0.048 0.000 0.806 258 K CB 0.963 33.421 32.500 -0.070 0.000 1.194 258 K HN 0.732 nan 8.250 nan 0.000 0.434 259 E N 2.646 122.550 120.200 -0.494 0.000 2.440 259 E HA -0.269 4.082 4.350 0.002 0.000 0.246 259 E C 0.515 176.603 176.600 -0.854 0.000 1.165 259 E CA 0.891 56.563 56.400 -1.213 0.000 0.726 259 E CB -1.378 28.021 29.700 -0.502 0.000 1.271 259 E HN 1.145 nan 8.360 nan 0.000 0.397 260 G N -0.358 108.156 108.800 -0.476 0.000 2.189 260 G HA2 -0.390 3.572 3.960 0.002 0.000 0.267 260 G HA3 -0.390 3.572 3.960 0.002 0.000 0.267 260 G C 0.222 175.152 174.900 0.051 0.000 0.975 260 G CA 0.994 46.007 45.100 -0.144 0.000 0.644 260 G HN 0.287 nan 8.290 nan 0.000 0.537 261 K N -0.228 120.226 120.400 0.090 0.000 2.118 261 K HA 0.648 4.969 4.320 0.002 0.000 0.254 261 K C 0.274 177.049 176.600 0.292 0.000 0.961 261 K CA -0.960 55.428 56.287 0.167 0.000 0.876 261 K CB 1.630 34.167 32.500 0.062 0.000 1.077 261 K HN 0.167 nan 8.250 nan 0.000 0.440 262 I N 3.942 124.659 120.570 0.246 0.000 2.379 262 I HA -0.036 4.135 4.170 0.002 0.000 0.290 262 I C 1.220 177.380 176.117 0.071 0.000 1.063 262 I CA 0.035 61.413 61.300 0.132 0.000 1.351 262 I CB 0.389 38.493 38.000 0.173 0.000 1.410 262 I HN 0.510 nan 8.210 nan 0.000 0.505 263 L N 5.726 126.972 121.223 0.039 0.000 2.127 263 L HA 0.155 4.496 4.340 0.002 0.000 0.203 263 L C 0.921 177.779 176.870 -0.021 0.000 1.080 263 L CA 0.887 55.735 54.840 0.014 0.000 0.768 263 L CB -0.097 41.972 42.059 0.016 0.000 0.924 263 L HN 0.588 nan 8.230 nan 0.000 0.444 264 K N -0.522 119.877 120.400 -0.003 0.000 2.625 264 K HA 0.214 4.535 4.320 0.002 0.000 0.284 264 K C -2.255 174.353 176.600 0.012 0.000 0.984 264 K CA -0.774 55.477 56.287 -0.059 0.000 0.865 264 K CB 1.893 34.307 32.500 -0.143 0.000 1.468 264 K HN 0.101 nan 8.250 nan 0.000 0.407 265 W N 2.373 123.495 121.300 -0.298 0.000 3.107 265 W HA 0.597 5.258 4.660 0.002 0.000 0.331 265 W C -1.658 174.670 176.519 -0.318 0.000 1.204 265 W CA -0.689 56.320 57.345 -0.560 0.000 1.184 265 W CB 1.174 29.743 29.460 -1.484 0.000 1.421 265 W HN 0.748 nan 8.180 nan 0.000 0.544 266 E N 1.798 122.074 120.200 0.127 0.000 2.383 266 E HA 0.567 4.918 4.350 0.002 0.000 0.275 266 E C -2.945 173.829 176.600 0.289 0.000 0.918 266 E CA -2.235 54.177 56.400 0.019 0.000 0.764 266 E CB 2.888 32.635 29.700 0.078 0.000 1.252 266 E HN 0.003 nan 8.360 nan 0.000 0.449 267 P HA 0.094 nan 4.420 nan 0.000 0.277 267 P C -0.198 177.244 177.300 0.237 0.000 1.240 267 P CA -0.709 62.550 63.100 0.266 0.000 0.798 267 P CB 0.736 32.566 31.700 0.218 0.000 0.979 268 L N 1.737 123.078 121.223 0.196 0.000 2.525 268 L HA 0.333 4.675 4.340 0.002 0.000 0.278 268 L C -0.119 176.919 176.870 0.279 0.000 1.218 268 L CA 0.714 55.706 54.840 0.255 0.000 0.878 268 L CB -0.555 41.597 42.059 0.154 0.000 1.127 268 L HN 0.591 nan 8.230 nan 0.000 0.492 269 A N 3.040 126.079 122.820 0.365 0.000 2.437 269 A HA 0.974 5.296 4.320 0.002 0.000 0.288 269 A C 0.234 177.848 177.584 0.050 0.000 1.201 269 A CA -0.110 51.975 52.037 0.080 0.000 0.795 269 A CB 0.692 19.619 19.000 -0.120 0.000 1.359 269 A HN 1.910 nan 8.150 nan 0.000 0.435 270 G N -1.217 107.584 108.800 0.002 0.000 2.587 270 G HA2 0.131 4.092 3.960 0.002 0.000 0.212 270 G HA3 0.131 4.092 3.960 0.002 0.000 0.212 270 G C 0.566 175.498 174.900 0.053 0.000 1.327 270 G CA 0.732 45.839 45.100 0.012 0.000 0.898 270 G HN 2.137 nan 8.290 nan 0.000 0.551 271 T N -1.342 113.250 114.554 0.063 0.000 3.086 271 T HA 0.635 4.987 4.350 0.002 0.000 0.250 271 T C 1.228 176.029 174.700 0.168 0.000 1.074 271 T CA 1.513 63.685 62.100 0.120 0.000 0.988 271 T CB 0.238 69.191 68.868 0.141 0.000 0.988 271 T HN 2.168 nan 8.240 nan 0.000 0.530 272 A N 1.905 124.737 122.820 0.020 0.000 2.492 272 A HA 0.423 4.744 4.320 0.002 0.000 0.254 272 A C 1.275 178.939 177.584 0.133 0.000 1.091 272 A CA -0.488 51.468 52.037 -0.135 0.000 0.768 272 A CB 0.372 19.230 19.000 -0.236 0.000 1.028 272 A HN 0.150 nan 8.150 nan 0.000 0.498 273 K N 0.785 121.371 120.400 0.310 0.000 2.356 273 K HA 0.078 4.399 4.320 0.002 0.000 0.195 273 K C 0.346 177.249 176.600 0.506 0.000 1.037 273 K CA 0.916 57.424 56.287 0.369 0.000 1.014 273 K CB 0.097 32.770 32.500 0.287 0.000 0.815 273 K HN 0.837 nan 8.250 nan 0.000 0.507 274 H N -0.488 118.767 119.070 0.309 0.000 3.029 274 H HA 0.298 4.855 4.556 0.003 0.000 0.358 274 H C -1.468 173.962 175.328 0.170 0.000 1.129 274 H CA -0.536 55.691 56.048 0.300 0.000 1.230 274 H CB 1.444 31.470 29.762 0.439 0.000 1.827 274 H HN -0.201 nan 8.280 nan 0.000 0.530 275 I N 3.838 124.258 120.570 -0.249 0.000 2.533 275 I HA 0.315 4.487 4.170 0.002 0.000 0.290 275 I C -0.466 175.556 176.117 -0.159 0.000 1.056 275 I CA -0.361 60.862 61.300 -0.129 0.000 1.057 275 I CB 1.990 39.947 38.000 -0.071 0.000 1.240 275 I HN 0.630 nan 8.210 nan 0.000 0.423 276 E N 4.148 124.321 120.200 -0.046 0.000 2.392 276 E HA 0.289 4.640 4.350 0.002 0.000 0.279 276 E C -1.031 175.558 176.600 -0.018 0.000 0.964 276 E CA -0.810 55.584 56.400 -0.009 0.000 0.777 276 E CB 2.199 31.939 29.700 0.067 0.000 1.249 276 E HN 0.479 nan 8.360 nan 0.000 0.449 277 E N 0.192 120.378 120.200 -0.024 0.000 2.160 277 E HA -0.235 4.116 4.350 0.002 0.000 0.180 277 E C -0.764 175.793 176.600 -0.073 0.000 1.452 277 E CA 0.079 56.446 56.400 -0.055 0.000 0.683 277 E CB -1.569 28.078 29.700 -0.088 0.000 1.072 277 E HN 0.329 nan 8.360 nan 0.000 0.332 278 c N 1.468 120.021 118.600 -0.077 0.000 2.653 278 c HA 0.172 4.744 4.570 0.002 0.000 0.421 278 c C 1.164 175.217 174.090 -0.062 0.000 1.334 278 c CA -0.238 56.048 56.329 -0.071 0.000 1.885 278 c CB 0.464 42.922 42.510 -0.086 0.000 2.645 278 c HN 0.413 nan 8.230 nan 0.000 0.601 279 S N 1.982 117.669 115.700 -0.022 0.000 2.438 279 S HA 0.509 4.981 4.470 0.002 0.000 0.316 279 S C -0.305 174.309 174.600 0.023 0.000 1.084 279 S CA -0.461 57.751 58.200 0.020 0.000 1.107 279 S CB 0.421 63.677 63.200 0.093 0.000 0.981 279 S HN 0.862 nan 8.310 nan 0.000 0.466 280 c N 3.130 121.739 118.600 0.014 0.000 2.719 280 c HA 0.935 5.506 4.570 0.002 0.000 0.327 280 c C -0.716 173.427 174.090 0.088 0.000 1.238 280 c CA -1.043 55.280 56.329 -0.011 0.000 1.727 280 c CB 0.457 42.923 42.510 -0.072 0.000 2.256 280 c HN 0.959 nan 8.230 nan 0.000 0.489 281 Y N -1.114 119.161 120.300 -0.042 0.000 2.638 281 Y HA 0.812 5.363 4.550 0.002 0.000 0.335 281 Y C -0.413 175.494 175.900 0.011 0.000 1.155 281 Y CA -0.811 57.287 58.100 -0.005 0.000 1.046 281 Y CB 0.995 39.477 38.460 0.036 0.000 1.303 281 Y HN 0.926 nan 8.280 nan 0.000 0.460 282 G N 0.727 109.593 108.800 0.110 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 -1.956 173.079 174.900 0.225 0.000 1.301 282 G CA -1.069 44.052 45.100 0.036 0.000 0.965 282 G HN 0.985 nan 8.290 nan 0.000 0.480 283 E N -0.467 119.869 120.200 0.226 0.000 2.378 283 E HA 0.506 4.858 4.350 0.002 0.000 0.283 283 E C -0.195 176.506 176.600 0.168 0.000 0.979 283 E CA -1.135 55.472 56.400 0.344 0.000 0.795 283 E CB 0.909 30.843 29.700 0.390 0.000 1.221 283 E HN 0.564 nan 8.360 nan 0.000 0.428 284 R N 2.058 122.639 120.500 0.135 0.000 3.251 284 R HA -0.117 4.224 4.340 0.002 0.000 0.249 284 R C 0.181 176.471 176.300 -0.018 0.000 0.949 284 R CA 0.697 56.827 56.100 0.049 0.000 0.645 284 R CB -2.220 28.104 30.300 0.038 0.000 1.065 284 R HN 1.565 nan 8.270 nan 0.000 0.452 285 A N -0.531 122.232 122.820 -0.095 0.000 2.826 285 A HA -0.286 4.036 4.320 0.002 0.000 0.274 285 A C 0.301 177.735 177.584 -0.250 0.000 1.443 285 A CA 1.969 53.784 52.037 -0.370 0.000 0.833 285 A CB -0.942 17.867 19.000 -0.319 0.000 1.023 285 A HN 0.723 nan 8.150 nan 0.000 0.600 286 E N -0.969 119.154 120.200 -0.127 0.000 2.314 286 E HA 0.724 5.076 4.350 0.002 0.000 0.272 286 E C -0.875 175.662 176.600 -0.105 0.000 0.884 286 E CA -0.907 55.438 56.400 -0.092 0.000 0.753 286 E CB 1.297 30.966 29.700 -0.052 0.000 1.213 286 E HN 0.481 nan 8.360 nan 0.000 0.432 287 I N 2.990 123.491 120.570 -0.115 0.000 2.378 287 I HA 0.289 4.461 4.170 0.002 0.000 0.291 287 I C -0.554 175.412 176.117 -0.252 0.000 0.992 287 I CA -0.498 60.693 61.300 -0.182 0.000 1.154 287 I CB 2.127 40.068 38.000 -0.098 0.000 1.315 287 I HN 0.441 nan 8.210 nan 0.000 0.448 288 T N 4.972 119.222 114.554 -0.506 0.000 2.779 288 T HA 0.403 4.754 4.350 0.002 0.000 0.280 288 T C -0.700 173.764 174.700 -0.393 0.000 0.987 288 T CA -0.331 61.485 62.100 -0.473 0.000 0.966 288 T CB 0.795 69.287 68.868 -0.626 0.000 0.933 288 T HN 0.503 nan 8.240 nan 0.000 0.442 289 c N 3.218 121.707 118.600 -0.185 0.000 2.369 289 c HA 0.652 5.223 4.570 0.002 0.000 0.322 289 c C 0.576 174.630 174.090 -0.059 0.000 1.258 289 c CA -0.814 55.451 56.329 -0.107 0.000 1.487 289 c CB 0.908 43.357 42.510 -0.101 0.000 2.165 289 c HN 0.865 nan 8.230 nan 0.000 0.483 290 T N 2.754 117.297 114.554 -0.019 0.000 2.758 290 T HA 0.507 4.858 4.350 0.002 0.000 0.285 290 T C 0.124 174.811 174.700 -0.022 0.000 0.981 290 T CA -0.221 61.870 62.100 -0.015 0.000 0.965 290 T CB 0.411 69.281 68.868 0.003 0.000 0.927 290 T HN 0.822 nan 8.240 nan 0.000 0.448 291 c N 2.078 120.656 118.600 -0.038 0.000 3.018 291 c HA 0.764 5.336 4.570 0.002 0.000 0.393 291 c C 0.293 174.376 174.090 -0.011 0.000 2.195 291 c CA -1.195 55.113 56.329 -0.035 0.000 1.696 291 c CB 0.893 43.374 42.510 -0.049 0.000 2.455 291 c HN 0.887 nan 8.230 nan 0.000 0.478 292 R N 1.168 121.674 120.500 0.009 0.000 2.439 292 R HA 0.337 4.678 4.340 0.002 0.000 0.310 292 R C -1.689 174.700 176.300 0.149 0.000 0.955 292 R CA -0.043 56.092 56.100 0.059 0.000 0.853 292 R CB 0.912 31.228 30.300 0.027 0.000 1.171 292 R HN 0.832 nan 8.270 nan 0.000 0.449 293 D N 3.796 124.321 120.400 0.208 0.000 2.479 293 D HA 0.032 4.674 4.640 0.002 0.000 0.218 293 D C 0.138 176.625 176.300 0.310 0.000 1.131 293 D CA -0.018 54.186 54.000 0.339 0.000 0.916 293 D CB 0.671 41.693 40.800 0.370 0.000 1.022 293 D HN 0.685 nan 8.370 nan 0.000 0.515 294 N N 3.139 122.086 118.700 0.412 0.000 2.244 294 N HA -0.146 4.596 4.740 0.002 0.000 0.183 294 N C 1.379 176.958 175.510 0.115 0.000 1.016 294 N CA 0.523 53.704 53.050 0.217 0.000 0.866 294 N CB 0.013 38.644 38.487 0.240 0.000 0.980 294 N HN 0.490 nan 8.380 nan 0.000 0.430 295 W N 1.659 122.788 121.300 -0.286 0.000 2.353 295 W HA -0.131 4.531 4.660 0.002 0.000 0.319 295 W C 1.513 177.979 176.519 -0.089 0.000 1.207 295 W CA 1.777 58.955 57.345 -0.278 0.000 1.291 295 W CB -0.339 28.861 29.460 -0.434 0.000 1.159 295 W HN 0.166 nan 8.180 nan 0.000 0.478 296 Q N -1.891 117.816 119.800 -0.155 0.000 2.215 296 Q HA 0.238 4.579 4.340 0.002 0.000 0.257 296 Q C 0.904 176.819 176.000 -0.142 0.000 0.792 296 Q CA 0.403 56.033 55.803 -0.288 0.000 0.958 296 Q CB 0.589 28.937 28.738 -0.650 0.000 1.158 296 Q HN 0.102 nan 8.270 nan 0.000 0.490 297 G N 0.254 109.037 108.800 -0.027 0.000 2.370 297 G HA2 0.274 4.235 3.960 0.002 0.000 0.272 297 G HA3 0.274 4.235 3.960 0.002 0.000 0.272 297 G C 0.122 175.070 174.900 0.080 0.000 1.208 297 G CA -0.217 44.898 45.100 0.025 0.000 0.856 297 G HN 0.011 nan 8.290 nan 0.000 0.500 298 S N 1.052 116.800 115.700 0.081 0.000 2.511 298 S HA 0.034 4.505 4.470 0.002 0.000 0.214 298 S C 1.075 175.721 174.600 0.077 0.000 0.997 298 S CA -0.348 57.906 58.200 0.089 0.000 0.908 298 S CB -0.075 63.194 63.200 0.115 0.000 0.803 298 S HN 0.844 nan 8.310 nan 0.000 0.504 299 N N 1.643 120.404 118.700 0.102 0.000 2.476 299 N HA 0.256 4.997 4.740 0.002 0.000 0.275 299 N C -0.599 175.030 175.510 0.198 0.000 1.190 299 N CA -0.503 52.605 53.050 0.097 0.000 0.977 299 N CB 0.496 39.034 38.487 0.085 0.000 1.200 299 N HN 0.002 nan 8.380 nan 0.000 0.515 300 R N -0.056 120.542 120.500 0.164 0.000 2.407 300 R HA 0.440 4.782 4.340 0.002 0.000 0.303 300 R C -2.243 174.113 176.300 0.093 0.000 0.981 300 R CA -1.667 54.513 56.100 0.133 0.000 0.905 300 R CB 1.391 31.708 30.300 0.029 0.000 1.099 300 R HN 0.534 nan 8.270 nan 0.000 0.459 301 P HA 0.097 nan 4.420 nan 0.000 0.274 301 P C -0.681 176.499 177.300 -0.201 0.000 1.231 301 P CA -0.230 62.607 63.100 -0.438 0.000 0.790 301 P CB 0.993 32.402 31.700 -0.485 0.000 0.951 302 V N 4.025 123.822 119.914 -0.195 0.000 2.638 302 V HA 0.402 4.524 4.120 0.002 0.000 0.306 302 V C 0.240 176.291 176.094 -0.072 0.000 1.052 302 V CA -0.524 61.721 62.300 -0.092 0.000 0.885 302 V CB 1.808 33.606 31.823 -0.043 0.000 0.999 302 V HN 0.388 nan 8.190 nan 0.000 0.424 303 I N 4.638 125.176 120.570 -0.053 0.000 2.389 303 I HA 0.551 4.723 4.170 0.002 0.000 0.288 303 I C -0.074 176.033 176.117 -0.017 0.000 0.999 303 I CA -0.529 60.765 61.300 -0.009 0.000 1.129 303 I CB 1.788 39.767 38.000 -0.035 0.000 1.288 303 I HN 0.478 nan 8.210 nan 0.000 0.444 304 R N 6.213 126.727 120.500 0.024 0.000 2.387 304 R HA 0.692 5.033 4.340 0.002 0.000 0.314 304 R C -1.074 175.262 176.300 0.059 0.000 0.958 304 R CA -0.318 55.781 56.100 -0.001 0.000 0.846 304 R CB 1.494 31.791 30.300 -0.006 0.000 1.147 304 R HN 0.522 nan 8.270 nan 0.000 0.447 305 I N 1.386 121.975 120.570 0.032 0.000 2.474 305 I HA 0.236 4.407 4.170 0.002 0.000 0.294 305 I C -0.592 175.568 176.117 0.071 0.000 1.005 305 I CA -0.782 60.577 61.300 0.099 0.000 1.113 305 I CB 2.029 40.074 38.000 0.075 0.000 1.289 305 I HN 0.442 nan 8.210 nan 0.000 0.436 306 D N 8.231 128.692 120.400 0.102 0.000 2.443 306 D HA 0.246 4.888 4.640 0.002 0.000 0.221 306 D C -1.810 174.542 176.300 0.086 0.000 1.097 306 D CA -2.280 51.745 54.000 0.043 0.000 0.865 306 D CB 1.711 42.518 40.800 0.012 0.000 1.034 306 D HN 0.203 nan 8.370 nan 0.000 0.511 307 P HA -0.049 nan 4.420 nan 0.000 0.237 307 P C 1.183 178.545 177.300 0.104 0.000 1.178 307 P CA 0.167 63.366 63.100 0.166 0.000 0.766 307 P CB 0.794 32.603 31.700 0.182 0.000 0.876 308 V N 0.701 120.650 119.914 0.058 0.000 2.436 308 V HA 0.029 4.151 4.120 0.002 0.000 0.240 308 V C 2.702 178.770 176.094 -0.043 0.000 1.040 308 V CA 1.866 64.193 62.300 0.045 0.000 1.052 308 V CB -1.460 30.405 31.823 0.069 0.000 0.707 308 V HN 0.048 nan 8.190 nan 0.000 0.469 309 A N -0.933 121.851 122.820 -0.060 0.000 2.119 309 A HA 0.035 4.356 4.320 0.002 0.000 0.217 309 A C 1.353 178.809 177.584 -0.212 0.000 1.153 309 A CA 0.742 52.717 52.037 -0.104 0.000 0.692 309 A CB -0.549 18.407 19.000 -0.073 0.000 0.799 309 A HN 0.547 nan 8.150 nan 0.000 0.458 310 M N 0.313 119.745 119.600 -0.281 0.000 2.298 310 M HA -0.157 4.324 4.480 0.002 0.000 0.196 310 M C -0.003 175.996 176.300 -0.502 0.000 0.531 310 M CA 0.891 55.729 55.300 -0.770 0.000 0.459 310 M CB -2.489 29.438 32.600 -1.121 0.000 1.279 310 M HN 0.665 nan 8.290 nan 0.000 0.915 311 T N -2.713 111.797 114.554 -0.074 0.000 2.865 311 T HA 0.932 5.284 4.350 0.002 0.000 0.294 311 T C -0.573 174.262 174.700 0.225 0.000 1.119 311 T CA -0.712 61.430 62.100 0.070 0.000 1.007 311 T CB 2.961 71.807 68.868 -0.037 0.000 1.225 311 T HN 0.551 nan 8.240 nan 0.000 0.515 312 H N -1.048 118.060 119.070 0.063 0.000 2.960 312 H HA 0.775 5.332 4.556 0.002 0.000 0.323 312 H C -1.334 174.005 175.328 0.018 0.000 1.326 312 H CA -0.636 55.441 56.048 0.048 0.000 1.124 312 H CB 1.327 31.129 29.762 0.067 0.000 1.853 312 H HN 1.049 nan 8.280 nan 0.000 0.536 313 T N -1.207 113.337 114.554 -0.017 0.000 2.841 313 T HA 0.626 4.978 4.350 0.002 0.000 0.296 313 T C -0.570 174.174 174.700 0.073 0.000 1.166 313 T CA -0.472 61.582 62.100 -0.077 0.000 1.007 313 T CB 1.637 70.481 68.868 -0.040 0.000 1.253 313 T HN 1.055 nan 8.240 nan 0.000 0.511 314 S N 0.204 115.923 115.700 0.032 0.000 2.541 314 S HA 0.781 5.253 4.470 0.002 0.000 0.271 314 S C -1.038 173.552 174.600 -0.016 0.000 1.133 314 S CA -0.569 57.645 58.200 0.023 0.000 0.876 314 S CB 2.157 65.389 63.200 0.052 0.000 1.105 314 S HN 1.416 nan 8.310 nan 0.000 0.470 315 Q N 0.965 120.723 119.800 -0.070 0.000 2.776 315 Q HA 0.597 4.939 4.340 0.002 0.000 0.347 315 Q C -1.921 173.978 176.000 -0.169 0.000 0.749 315 Q CA -1.024 54.761 55.803 -0.031 0.000 0.866 315 Q CB 0.516 29.278 28.738 0.040 0.000 1.270 315 Q HN 0.681 nan 8.270 nan 0.000 0.512 316 Y N -0.188 120.129 120.300 0.028 0.000 2.598 316 Y HA 0.562 5.114 4.550 0.003 0.000 0.340 316 Y C -0.159 175.749 175.900 0.013 0.000 1.038 316 Y CA -1.092 57.023 58.100 0.023 0.000 1.100 316 Y CB 1.820 40.296 38.460 0.027 0.000 1.281 316 Y HN 0.464 nan 8.280 nan 0.000 0.488 317 I N 1.908 122.580 120.570 0.169 0.000 2.517 317 I HA -0.107 4.064 4.170 0.002 0.000 0.285 317 I C 0.517 176.682 176.117 0.080 0.000 1.106 317 I CA 0.095 61.445 61.300 0.084 0.000 1.402 317 I CB 0.458 38.481 38.000 0.039 0.000 1.399 317 I HN 0.844 nan 8.210 nan 0.000 0.535 318 c N 3.435 122.066 118.600 0.052 0.000 2.425 318 c HA -0.123 4.449 4.570 0.002 0.000 0.277 318 c C 1.907 175.987 174.090 -0.018 0.000 1.280 318 c CA 0.350 56.695 56.329 0.027 0.000 1.744 318 c CB -0.752 41.770 42.510 0.021 0.000 1.989 318 c HN 0.878 nan 8.230 nan 0.000 0.491 319 S N 1.773 117.454 115.700 -0.032 0.000 2.599 319 S HA -0.028 4.443 4.470 0.002 0.000 0.303 319 S C -0.910 173.619 174.600 -0.119 0.000 1.267 319 S CA -0.483 57.676 58.200 -0.068 0.000 1.055 319 S CB 0.666 63.826 63.200 -0.068 0.000 0.790 319 S HN 0.391 nan 8.310 nan 0.000 0.500 320 P HA 0.046 nan 4.420 nan 0.000 0.241 320 P C 0.001 177.173 177.300 -0.214 0.000 1.191 320 P CA 0.234 63.200 63.100 -0.224 0.000 0.771 320 P CB -0.090 31.504 31.700 -0.177 0.000 0.929 321 V N 2.711 122.532 119.914 -0.155 0.000 2.341 321 V HA 0.023 4.144 4.120 0.002 0.000 0.248 321 V C 0.976 176.984 176.094 -0.144 0.000 1.107 321 V CA -0.073 62.143 62.300 -0.140 0.000 1.069 321 V CB -0.882 30.867 31.823 -0.122 0.000 1.177 321 V HN 0.003 nan 8.190 nan 0.000 0.492 322 L N 4.806 125.934 121.223 -0.159 0.000 2.410 322 L HA 0.247 4.588 4.340 0.002 0.000 0.273 322 L C 1.364 178.173 176.870 -0.102 0.000 1.152 322 L CA 0.193 54.955 54.840 -0.131 0.000 0.855 322 L CB 0.851 42.829 42.059 -0.135 0.000 1.129 322 L HN 0.732 nan 8.230 nan 0.000 0.463 323 T N -3.684 110.819 114.554 -0.084 0.000 3.084 323 T HA 0.138 4.489 4.350 0.002 0.000 0.270 323 T C 0.254 174.918 174.700 -0.060 0.000 1.008 323 T CA -0.529 61.510 62.100 -0.101 0.000 0.900 323 T CB 0.152 68.930 68.868 -0.150 0.000 1.084 323 T HN 0.450 nan 8.240 nan 0.000 0.538 324 D N 1.854 122.245 120.400 -0.015 0.000 2.506 324 D HA 0.383 5.025 4.640 0.002 0.000 0.272 324 D C -0.521 175.794 176.300 0.026 0.000 1.214 324 D CA -0.452 53.559 54.000 0.018 0.000 1.067 324 D CB 1.148 41.977 40.800 0.049 0.000 1.117 324 D HN 0.315 nan 8.370 nan 0.000 0.578 325 N N 0.071 118.803 118.700 0.053 0.000 2.521 325 N HA 0.187 4.928 4.740 0.002 0.000 0.269 325 N C -3.060 172.499 175.510 0.080 0.000 1.079 325 N CA -1.064 52.024 53.050 0.065 0.000 0.980 325 N CB 2.499 41.034 38.487 0.081 0.000 1.667 325 N HN 0.073 nan 8.380 nan 0.000 0.498 326 P HA 0.271 nan 4.420 nan 0.000 0.273 326 P C -0.905 176.424 177.300 0.048 0.000 1.250 326 P CA 0.041 63.176 63.100 0.058 0.000 0.793 326 P CB 1.008 32.741 31.700 0.055 0.000 1.011 327 R N -1.272 119.252 120.500 0.040 0.000 2.716 327 R HA 0.618 4.960 4.340 0.002 0.000 0.271 327 R C -3.052 173.271 176.300 0.039 0.000 1.028 327 R CA -1.980 54.145 56.100 0.041 0.000 0.883 327 R CB 0.556 30.873 30.300 0.027 0.000 1.250 327 R HN 0.170 nan 8.270 nan 0.000 0.465 328 P HA 0.126 nan 4.420 nan 0.000 0.279 328 P C -0.811 176.510 177.300 0.035 0.000 1.282 328 P CA -0.554 62.581 63.100 0.058 0.000 0.788 328 P CB 0.471 32.234 31.700 0.106 0.000 1.139 329 N N 0.320 119.035 118.700 0.025 0.000 2.415 329 N HA 0.041 4.782 4.740 0.002 0.000 0.248 329 N C -0.182 175.311 175.510 -0.029 0.000 1.271 329 N CA 0.228 53.276 53.050 -0.004 0.000 0.913 329 N CB -0.121 38.365 38.487 -0.002 0.000 1.129 329 N HN 0.354 nan 8.380 nan 0.000 0.444 330 D N 1.529 121.892 120.400 -0.062 0.000 2.425 330 D HA 0.162 4.804 4.640 0.002 0.000 0.247 330 D C -1.504 174.734 176.300 -0.104 0.000 1.147 330 D CA -0.468 53.464 54.000 -0.114 0.000 0.879 330 D CB 0.475 41.212 40.800 -0.106 0.000 1.179 330 D HN 0.326 nan 8.370 nan 0.000 0.456 331 P HA 0.189 nan 4.420 nan 0.000 0.306 331 P C 0.513 177.753 177.300 -0.101 0.000 1.309 331 P CA -0.253 62.786 63.100 -0.101 0.000 0.759 331 P CB 0.608 32.232 31.700 -0.127 0.000 1.314 332 T N -4.063 110.455 114.554 -0.061 0.000 3.022 332 T HA 0.254 4.605 4.350 0.002 0.000 0.250 332 T C 0.722 175.387 174.700 -0.058 0.000 1.060 332 T CA 0.075 62.142 62.100 -0.055 0.000 1.013 332 T CB -0.351 68.498 68.868 -0.032 0.000 0.982 332 T HN 0.322 nan 8.240 nan 0.000 0.508 336 K N -0.568 119.867 120.400 0.059 0.000 2.426 336 K HA 0.465 4.787 4.320 0.002 0.000 0.254 336 K C -0.046 176.573 176.600 0.032 0.000 0.936 336 K CA -0.765 55.549 56.287 0.046 0.000 0.801 336 K CB 2.075 34.592 32.500 0.028 0.000 1.139 336 K HN 0.449 nan 8.250 nan 0.000 0.424 337 c N 1.625 120.254 118.600 0.048 0.000 2.504 337 c HA 0.032 4.603 4.570 0.002 0.000 0.279 337 c C 1.045 175.236 174.090 0.167 0.000 1.358 337 c CA 0.260 56.647 56.329 0.096 0.000 1.747 337 c CB -0.689 41.859 42.510 0.064 0.000 2.037 337 c HN 0.852 nan 8.230 nan 0.000 0.503 338 N N -0.039 118.734 118.700 0.122 0.000 2.299 338 N HA 0.201 4.942 4.740 0.002 0.000 0.246 338 N C -1.297 174.293 175.510 0.132 0.000 1.254 338 N CA 0.092 53.255 53.050 0.188 0.000 0.879 338 N CB 0.534 39.086 38.487 0.108 0.000 1.214 338 N HN 0.346 nan 8.380 nan 0.000 0.510 339 D N -0.185 120.139 120.400 -0.128 0.000 2.623 339 D HA 0.230 4.871 4.640 0.002 0.000 0.241 339 D C -2.850 172.883 176.300 -0.945 0.000 1.241 339 D CA -1.358 52.427 54.000 -0.358 0.000 0.788 339 D CB 2.714 43.393 40.800 -0.203 0.000 1.413 339 D HN -0.185 nan 8.370 nan 0.000 0.429 340 P HA 0.075 nan 4.420 nan 0.000 0.271 340 P C -0.681 176.371 177.300 -0.414 0.000 1.216 340 P CA -0.152 62.481 63.100 -0.777 0.000 0.776 340 P CB 0.289 31.744 31.700 -0.408 0.000 0.881 341 Y N 6.138 126.230 120.300 -0.348 0.000 2.393 341 Y HA 0.210 4.761 4.550 0.002 0.000 0.338 341 Y C -1.785 174.014 175.900 -0.169 0.000 1.029 341 Y CA -1.914 56.059 58.100 -0.212 0.000 1.239 341 Y CB 0.282 38.655 38.460 -0.145 0.000 1.170 341 Y HN 0.338 nan 8.280 nan 0.000 0.515 342 P HA 0.302 nan 4.420 nan 0.000 0.275 342 P C 0.266 177.420 177.300 -0.243 0.000 1.266 342 P CA 0.908 63.778 63.100 -0.382 0.000 0.793 342 P CB 1.460 32.929 31.700 -0.385 0.000 1.074 343 G N -0.601 108.116 108.800 -0.139 0.000 2.617 343 G HA2 -0.123 3.838 3.960 0.002 0.000 0.197 343 G HA3 -0.123 3.838 3.960 0.002 0.000 0.197 343 G C -0.045 174.841 174.900 -0.023 0.000 1.017 343 G CA -0.359 44.706 45.100 -0.057 0.000 0.713 343 G HN 0.620 nan 8.290 nan 0.000 0.481 344 N N 1.070 119.758 118.700 -0.020 0.000 2.397 344 N HA 0.452 5.193 4.740 0.002 0.000 0.291 344 N C -1.677 173.831 175.510 -0.003 0.000 1.065 344 N CA -0.544 52.508 53.050 0.002 0.000 0.884 344 N CB 1.722 40.225 38.487 0.027 0.000 1.551 344 N HN 0.214 nan 8.380 nan 0.000 0.487 345 N N 0.442 119.150 118.700 0.012 0.000 2.402 345 N HA 0.350 5.091 4.740 0.002 0.000 0.294 345 N C -0.388 175.163 175.510 0.068 0.000 1.203 345 N CA -0.475 52.596 53.050 0.035 0.000 0.838 345 N CB 0.871 39.387 38.487 0.049 0.000 1.306 345 N HN 0.500 nan 8.380 nan 0.000 0.510 346 N N -0.188 118.577 118.700 0.107 0.000 2.714 346 N HA -0.252 4.489 4.740 0.002 0.000 0.252 346 N C -1.080 174.475 175.510 0.074 0.000 1.014 346 N CA 0.533 53.637 53.050 0.090 0.000 0.735 346 N CB -0.716 37.816 38.487 0.075 0.000 0.924 346 N HN 0.533 nan 8.380 nan 0.000 0.540 347 N N -1.059 117.690 118.700 0.082 0.000 3.348 347 N HA 0.733 5.475 4.740 0.002 0.000 0.233 347 N C -0.664 174.905 175.510 0.097 0.000 1.440 347 N CA 0.425 53.526 53.050 0.086 0.000 0.887 347 N CB 1.533 40.063 38.487 0.071 0.000 1.410 347 N HN 0.272 nan 8.380 nan 0.000 0.502 348 G N -0.826 108.037 108.800 0.106 0.000 2.323 348 G HA2 0.481 4.442 3.960 0.002 0.000 0.291 348 G HA3 0.481 4.442 3.960 0.002 0.000 0.291 348 G C -2.056 172.915 174.900 0.118 0.000 1.278 348 G CA 0.182 45.344 45.100 0.102 0.000 0.860 348 G HN 0.953 nan 8.290 nan 0.000 0.504 349 V N -0.168 119.795 119.914 0.081 0.000 2.969 349 V HA 0.702 4.823 4.120 0.002 0.000 0.304 349 V C -0.375 175.636 176.094 -0.138 0.000 1.192 349 V CA -0.831 61.508 62.300 0.066 0.000 0.962 349 V CB 1.891 33.816 31.823 0.169 0.000 1.045 349 V HN 1.049 nan 8.190 nan 0.000 0.428 350 K N 3.533 123.583 120.400 -0.585 0.000 2.451 350 K HA 0.575 4.896 4.320 0.002 0.000 0.280 350 K C 0.061 176.543 176.600 -0.197 0.000 1.020 350 K CA 0.883 56.842 56.287 -0.548 0.000 1.008 350 K CB 0.695 32.557 32.500 -1.062 0.000 0.917 350 K HN 1.017 nan 8.250 nan 0.000 0.478 351 G N 2.514 111.278 108.800 -0.060 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 -1.544 173.430 174.900 0.122 0.000 1.362 351 G CA -0.822 44.313 45.100 0.059 0.000 0.809 351 G HN 0.662 nan 8.290 nan 0.000 0.522 352 F N -1.344 118.562 119.950 -0.073 0.000 2.877 352 F HA 0.865 5.393 4.527 0.003 0.000 0.319 352 F C -0.532 175.210 175.800 -0.096 0.000 1.174 352 F CA -0.723 57.217 58.000 -0.100 0.000 0.903 352 F CB 1.544 40.460 39.000 -0.141 0.000 1.357 352 F HN 1.221 nan 8.300 nan 0.000 0.472 353 S N -0.408 115.141 115.700 -0.251 0.000 2.587 353 S HA 0.677 5.149 4.470 0.002 0.000 0.269 353 S C -2.468 172.078 174.600 -0.090 0.000 1.154 353 S CA -0.806 57.240 58.200 -0.257 0.000 0.824 353 S CB 1.471 64.585 63.200 -0.144 0.000 1.118 353 S HN 0.868 nan 8.310 nan 0.000 0.462 354 Y N 0.723 121.105 120.300 0.137 0.000 2.338 354 Y HA 0.556 5.107 4.550 0.002 0.000 0.328 354 Y C -0.580 175.420 175.900 0.167 0.000 0.965 354 Y CA -0.721 57.410 58.100 0.052 0.000 1.208 354 Y CB 1.676 40.141 38.460 0.009 0.000 1.132 354 Y HN 0.600 nan 8.280 nan 0.000 0.469 355 L N 4.283 125.712 121.223 0.343 0.000 2.283 355 L HA 0.408 4.750 4.340 0.002 0.000 0.281 355 L C -0.566 176.458 176.870 0.257 0.000 1.033 355 L CA -0.199 54.792 54.840 0.251 0.000 0.848 355 L CB 0.824 42.998 42.059 0.191 0.000 1.226 355 L HN 0.555 nan 8.230 nan 0.000 0.429 356 D N 2.730 123.255 120.400 0.208 0.000 2.968 356 D HA 0.404 5.045 4.640 0.002 0.000 0.301 356 D C 0.734 177.105 176.300 0.119 0.000 1.226 356 D CA 0.626 54.730 54.000 0.175 0.000 0.746 356 D CB 0.714 41.631 40.800 0.195 0.000 1.278 356 D HN 0.620 nan 8.370 nan 0.000 0.544 357 G N 0.210 109.065 108.800 0.091 0.000 2.622 357 G HA2 -0.374 3.588 3.960 0.002 0.000 0.307 357 G HA3 -0.374 3.588 3.960 0.002 0.000 0.307 357 G C 1.405 176.335 174.900 0.050 0.000 1.226 357 G CA 1.242 46.379 45.100 0.061 0.000 0.997 357 G HN 0.991 nan 8.290 nan 0.000 0.551 358 V N -1.399 118.539 119.914 0.040 0.000 2.667 358 V HA 0.111 4.233 4.120 0.002 0.000 0.252 358 V C 1.735 177.853 176.094 0.039 0.000 1.065 358 V CA 2.617 64.930 62.300 0.023 0.000 1.083 358 V CB -0.548 31.288 31.823 0.022 0.000 0.692 358 V HN 0.728 nan 8.190 nan 0.000 0.468 359 N N 1.233 119.986 118.700 0.089 0.000 2.878 359 N HA 0.080 4.822 4.740 0.002 0.000 0.282 359 N C -0.211 175.446 175.510 0.245 0.000 1.284 359 N CA 0.212 53.362 53.050 0.166 0.000 1.053 359 N CB -0.780 37.783 38.487 0.128 0.000 1.382 359 N HN 0.579 nan 8.380 nan 0.000 0.529 360 T N 0.412 115.055 114.554 0.148 0.000 2.767 360 T HA 0.338 4.689 4.350 0.002 0.000 0.284 360 T C -0.933 173.843 174.700 0.128 0.000 0.973 360 T CA -0.215 61.990 62.100 0.174 0.000 0.996 360 T CB 0.493 69.405 68.868 0.073 0.000 0.927 360 T HN 0.191 nan 8.240 nan 0.000 0.456 361 W N 3.301 124.692 121.300 0.152 0.000 2.739 361 W HA 0.629 5.291 4.660 0.003 0.000 0.331 361 W C -0.997 175.534 176.519 0.021 0.000 1.049 361 W CA -0.820 56.620 57.345 0.159 0.000 1.234 361 W CB 1.174 30.868 29.460 0.390 0.000 1.404 361 W HN 0.345 nan 8.180 nan 0.000 0.477 362 L N 3.268 124.550 121.223 0.099 0.000 2.329 362 L HA 0.864 5.205 4.340 0.002 0.000 0.279 362 L C 0.660 177.346 176.870 -0.307 0.000 1.014 362 L CA -0.997 53.749 54.840 -0.157 0.000 0.814 362 L CB 1.298 43.263 42.059 -0.156 0.000 1.257 362 L HN 0.554 nan 8.230 nan 0.000 0.424 363 G N 2.059 110.474 108.800 -0.642 0.000 2.410 363 G HA2 0.818 4.780 3.960 0.002 0.000 0.330 363 G HA3 0.818 4.780 3.960 0.002 0.000 0.330 363 G C -0.953 173.596 174.900 -0.586 0.000 1.142 363 G CA -0.490 44.211 45.100 -0.667 0.000 0.902 363 G HN 0.807 nan 8.290 nan 0.000 0.491 364 R N -0.899 119.068 120.500 -0.889 0.000 2.753 364 R HA 0.503 4.844 4.340 0.002 0.000 0.272 364 R C -0.555 175.257 176.300 -0.813 0.000 1.034 364 R CA -0.766 54.945 56.100 -0.649 0.000 0.869 364 R CB 0.281 30.376 30.300 -0.342 0.000 1.264 364 R HN 0.689 nan 8.270 nan 0.000 0.481 365 T N -0.459 113.894 114.554 -0.335 0.000 2.898 365 T HA 0.281 4.633 4.350 0.002 0.000 0.301 365 T C 1.469 176.092 174.700 -0.128 0.000 1.049 365 T CA -0.697 61.328 62.100 -0.124 0.000 1.095 365 T CB 0.598 69.504 68.868 0.064 0.000 0.976 365 T HN 0.553 nan 8.240 nan 0.000 0.539 366 I N 0.926 121.458 120.570 -0.064 0.000 2.286 366 I HA -0.041 4.130 4.170 0.002 0.000 0.245 366 I C 1.983 178.084 176.117 -0.026 0.000 1.104 366 I CA 0.581 61.849 61.300 -0.052 0.000 1.397 366 I CB -0.323 37.662 38.000 -0.025 0.000 1.072 366 I HN 0.696 nan 8.210 nan 0.000 0.417 367 S N 1.351 117.053 115.700 0.004 0.000 2.562 367 S HA 0.103 4.574 4.470 0.002 0.000 0.281 367 S C 1.042 175.655 174.600 0.021 0.000 1.333 367 S CA -0.458 57.753 58.200 0.019 0.000 1.052 367 S CB 0.624 63.854 63.200 0.049 0.000 0.884 367 S HN 0.337 nan 8.310 nan 0.000 0.506 368 I N 2.143 122.724 120.570 0.017 0.000 3.728 368 I HA 0.362 4.533 4.170 0.002 0.000 0.307 368 I C 1.456 177.595 176.117 0.036 0.000 1.276 368 I CA 0.464 61.775 61.300 0.018 0.000 1.285 368 I CB -0.167 37.838 38.000 0.008 0.000 1.038 368 I HN 0.551 nan 8.210 nan 0.000 0.445 369 A N 0.964 123.813 122.820 0.048 0.000 2.035 369 A HA 0.369 4.691 4.320 0.002 0.000 0.208 369 A C 1.231 178.865 177.584 0.084 0.000 1.206 369 A CA 0.786 52.858 52.037 0.059 0.000 0.773 369 A CB -0.149 18.883 19.000 0.054 0.000 0.878 369 A HN 0.565 nan 8.150 nan 0.000 0.469 370 S N -1.529 114.239 115.700 0.113 0.000 2.685 370 S HA 0.574 5.046 4.470 0.002 0.000 0.282 370 S C -0.695 174.025 174.600 0.200 0.000 1.159 370 S CA -0.833 57.465 58.200 0.163 0.000 0.833 370 S CB 0.883 64.221 63.200 0.230 0.000 1.151 370 S HN 0.219 nan 8.310 nan 0.000 0.485 371 R N 1.111 121.758 120.500 0.246 0.000 3.688 371 R HA 0.418 4.759 4.340 0.002 0.000 0.194 371 R C -0.456 176.088 176.300 0.407 0.000 1.677 371 R CA 0.016 56.286 56.100 0.283 0.000 1.351 371 R CB -0.158 30.289 30.300 0.244 0.000 1.338 371 R HN 0.469 nan 8.270 nan 0.000 0.731 372 S N 0.487 116.361 115.700 0.290 0.000 2.532 372 S HA 0.662 5.134 4.470 0.002 0.000 0.299 372 S C -0.112 174.557 174.600 0.115 0.000 1.105 372 S CA 0.038 58.346 58.200 0.181 0.000 1.018 372 S CB 1.617 64.849 63.200 0.052 0.000 1.021 372 S HN 0.827 nan 8.310 nan 0.000 0.483 373 G N 2.335 111.194 108.800 0.099 0.000 2.880 373 G HA2 -0.155 3.807 3.960 0.002 0.000 0.617 373 G HA3 -0.155 3.807 3.960 0.002 0.000 0.617 373 G C -1.296 173.735 174.900 0.218 0.000 1.493 373 G CA -0.128 45.040 45.100 0.113 0.000 0.916 373 G HN 1.023 nan 8.290 nan 0.000 0.553 374 Y N 0.446 120.792 120.300 0.078 0.000 2.436 374 Y HA 0.532 5.083 4.550 0.002 0.000 0.327 374 Y C -0.292 175.651 175.900 0.072 0.000 1.138 374 Y CA -0.132 58.016 58.100 0.079 0.000 1.042 374 Y CB 1.532 40.067 38.460 0.125 0.000 1.302 374 Y HN 1.065 nan 8.280 nan 0.000 0.439 375 E N 5.005 125.008 120.200 -0.328 0.000 2.408 375 E HA 0.603 4.954 4.350 0.002 0.000 0.275 375 E C -1.707 174.778 176.600 -0.193 0.000 0.935 375 E CA -1.300 55.039 56.400 -0.102 0.000 0.775 375 E CB 2.370 32.030 29.700 -0.067 0.000 1.277 375 E HN 0.360 nan 8.360 nan 0.000 0.455 376 M N 2.340 121.949 119.600 0.016 0.000 2.294 376 M HA 0.459 4.941 4.480 0.002 0.000 0.335 376 M C -1.013 175.470 176.300 0.304 0.000 1.079 376 M CA -0.783 54.568 55.300 0.086 0.000 0.982 376 M CB 1.008 33.630 32.600 0.037 0.000 1.651 376 M HN 0.603 nan 8.290 nan 0.000 0.437 377 L N 2.619 123.959 121.223 0.195 0.000 2.381 377 L HA 0.502 4.844 4.340 0.002 0.000 0.274 377 L C 0.067 176.759 176.870 -0.296 0.000 0.988 377 L CA -0.695 54.131 54.840 -0.024 0.000 0.824 377 L CB 2.251 44.253 42.059 -0.095 0.000 1.263 377 L HN 0.618 nan 8.230 nan 0.000 0.410 378 K N 3.096 122.988 120.400 -0.846 0.000 2.285 378 K HA 0.444 4.765 4.320 0.002 0.000 0.286 378 K C -1.178 175.102 176.600 -0.533 0.000 1.072 378 K CA -0.326 55.224 56.287 -1.229 0.000 0.913 378 K CB 0.891 32.419 32.500 -1.620 0.000 1.067 378 K HN 0.388 nan 8.250 nan 0.000 0.479 379 V N 7.579 127.281 119.914 -0.354 0.000 2.320 379 V HA 0.222 4.343 4.120 0.002 0.000 0.268 379 V C -2.348 173.664 176.094 -0.136 0.000 1.021 379 V CA -2.083 60.098 62.300 -0.197 0.000 0.813 379 V CB 0.977 32.716 31.823 -0.140 0.000 1.054 379 V HN 0.807 nan 8.190 nan 0.000 0.444 380 P HA 0.059 nan 4.420 nan 0.000 0.260 380 P C 0.551 177.829 177.300 -0.037 0.000 1.172 380 P CA 0.655 63.715 63.100 -0.067 0.000 0.760 380 P CB 0.125 31.789 31.700 -0.059 0.000 0.773 381 N N 1.349 120.044 118.700 -0.008 0.000 2.714 381 N HA -0.269 4.473 4.740 0.002 0.000 0.250 381 N C 1.099 176.609 175.510 -0.001 0.000 1.117 381 N CA 1.009 54.062 53.050 0.005 0.000 0.719 381 N CB -1.500 36.988 38.487 0.002 0.000 1.081 381 N HN 0.523 nan 8.380 nan 0.000 0.557 382 A N 0.591 123.405 122.820 -0.009 0.000 1.927 382 A HA -0.195 4.126 4.320 0.002 0.000 0.220 382 A C 2.296 179.882 177.584 0.003 0.000 1.185 382 A CA 1.884 53.911 52.037 -0.017 0.000 0.639 382 A CB -0.381 18.604 19.000 -0.026 0.000 0.820 382 A HN 0.335 nan 8.150 nan 0.000 0.451 383 L N 0.147 121.384 121.223 0.023 0.000 2.079 383 L HA -0.136 4.205 4.340 0.002 0.000 0.210 383 L C 2.415 179.304 176.870 0.032 0.000 1.081 383 L CA 2.967 57.827 54.840 0.034 0.000 0.752 383 L CB -0.527 41.560 42.059 0.046 0.000 0.896 383 L HN 0.591 nan 8.230 nan 0.000 0.433 384 T N -5.270 109.299 114.554 0.024 0.000 2.985 384 T HA 0.137 4.489 4.350 0.002 0.000 0.254 384 T C 0.463 175.170 174.700 0.012 0.000 1.021 384 T CA -0.060 62.053 62.100 0.021 0.000 0.957 384 T CB -0.158 68.723 68.868 0.021 0.000 1.047 384 T HN 0.224 nan 8.240 nan 0.000 0.511 385 D N 2.940 123.342 120.400 0.003 0.000 2.427 385 D HA 0.204 4.845 4.640 0.002 0.000 0.226 385 D C 0.262 176.553 176.300 -0.015 0.000 1.076 385 D CA -0.596 53.401 54.000 -0.007 0.000 0.849 385 D CB 1.199 41.991 40.800 -0.013 0.000 1.052 385 D HN 0.235 nan 8.370 nan 0.000 0.515 386 D N 2.580 122.973 120.400 -0.011 0.000 2.371 386 D HA -0.089 4.552 4.640 0.002 0.000 0.234 386 D C 0.563 176.843 176.300 -0.035 0.000 1.049 386 D CA 0.589 54.578 54.000 -0.019 0.000 0.907 386 D CB 0.127 40.923 40.800 -0.005 0.000 0.891 386 D HN 0.330 nan 8.370 nan 0.000 0.531 387 K N -0.239 120.140 120.400 -0.034 0.000 2.477 387 K HA 0.101 4.422 4.320 0.002 0.000 0.208 387 K C -0.091 176.481 176.600 -0.048 0.000 1.117 387 K CA -0.152 56.110 56.287 -0.041 0.000 1.039 387 K CB 0.970 33.452 32.500 -0.029 0.000 0.937 387 K HN 0.106 nan 8.250 nan 0.000 0.570 388 S N 1.710 117.381 115.700 -0.049 0.000 2.546 388 S HA 0.141 4.613 4.470 0.002 0.000 0.290 388 S C 0.008 174.565 174.600 -0.071 0.000 1.290 388 S CA -0.167 58.000 58.200 -0.056 0.000 1.069 388 S CB 0.833 64.002 63.200 -0.052 0.000 0.846 388 S HN -0.035 nan 8.310 nan 0.000 0.495 389 K N 1.857 122.213 120.400 -0.073 0.000 2.395 389 K HA 0.592 4.914 4.320 0.002 0.000 0.245 389 K C -3.044 173.498 176.600 -0.096 0.000 1.017 389 K CA -2.400 53.838 56.287 -0.081 0.000 0.852 389 K CB 1.019 33.479 32.500 -0.067 0.000 1.311 389 K HN 0.312 nan 8.250 nan 0.000 0.452 390 P HA 0.094 nan 4.420 nan 0.000 0.271 390 P C 0.361 177.593 177.300 -0.113 0.000 1.218 390 P CA 0.083 63.106 63.100 -0.129 0.000 0.780 390 P CB 0.464 32.095 31.700 -0.115 0.000 0.901 391 T N -1.851 112.614 114.554 -0.147 0.000 2.975 391 T HA 0.221 4.573 4.350 0.002 0.000 0.257 391 T C 0.347 174.996 174.700 -0.084 0.000 1.003 391 T CA 0.034 62.072 62.100 -0.103 0.000 0.932 391 T CB 0.275 69.083 68.868 -0.099 0.000 1.087 391 T HN 0.488 nan 8.240 nan 0.000 0.512 395 Q N -0.364 119.704 119.800 0.446 0.000 2.281 395 Q HA 0.548 4.890 4.340 0.002 0.000 0.263 395 Q C -1.119 175.063 176.000 0.303 0.000 0.989 395 Q CA -0.537 55.508 55.803 0.402 0.000 0.852 395 Q CB 1.980 31.034 28.738 0.526 0.000 1.337 395 Q HN 0.574 nan 8.270 nan 0.000 0.418 396 T N 4.819 119.529 114.554 0.259 0.000 2.869 396 T HA 0.287 4.639 4.350 0.002 0.000 0.295 396 T C 0.850 175.729 174.700 0.299 0.000 0.987 396 T CA -0.333 61.900 62.100 0.222 0.000 1.109 396 T CB 0.514 69.483 68.868 0.167 0.000 0.932 396 T HN 0.486 nan 8.240 nan 0.000 0.518 397 I N 2.086 122.853 120.570 0.327 0.000 3.300 397 I HA 0.211 4.382 4.170 0.002 0.000 0.279 397 I C 0.427 176.770 176.117 0.376 0.000 1.172 397 I CA 0.635 62.194 61.300 0.432 0.000 1.431 397 I CB -0.053 38.259 38.000 0.519 0.000 1.240 397 I HN 0.290 nan 8.210 nan 0.000 0.453 398 V N 2.963 123.058 119.914 0.302 0.000 2.686 398 V HA 0.388 4.510 4.120 0.002 0.000 0.306 398 V C 0.026 176.197 176.094 0.129 0.000 1.065 398 V CA -0.741 61.686 62.300 0.211 0.000 0.894 398 V CB 2.829 34.798 31.823 0.243 0.000 1.004 398 V HN 0.037 nan 8.190 nan 0.000 0.424 399 L N 2.712 123.967 121.223 0.053 0.000 2.467 399 L HA 0.230 4.572 4.340 0.002 0.000 0.270 399 L C 1.726 178.584 176.870 -0.020 0.000 1.205 399 L CA 0.222 55.068 54.840 0.011 0.000 0.828 399 L CB 0.171 42.213 42.059 -0.027 0.000 1.101 399 L HN 0.782 nan 8.230 nan 0.000 0.479 400 N N 0.027 118.708 118.700 -0.032 0.000 2.519 400 N HA -0.128 4.613 4.740 0.002 0.000 0.186 400 N C 0.952 176.371 175.510 -0.152 0.000 1.062 400 N CA 1.066 54.078 53.050 -0.064 0.000 0.910 400 N CB 0.272 38.731 38.487 -0.047 0.000 0.958 400 N HN 0.792 nan 8.380 nan 0.000 0.445 401 T N -2.905 111.553 114.554 -0.160 0.000 3.144 401 T HA 0.174 4.525 4.350 0.002 0.000 0.249 401 T C -0.169 174.322 174.700 -0.349 0.000 1.089 401 T CA -0.089 61.868 62.100 -0.238 0.000 0.989 401 T CB 0.285 69.059 68.868 -0.157 0.000 0.992 401 T HN -0.025 nan 8.240 nan 0.000 0.540 402 D N 0.189 120.400 120.400 -0.315 0.000 2.527 402 D HA 0.300 4.942 4.640 0.002 0.000 0.233 402 D C -0.942 175.189 176.300 -0.282 0.000 1.063 402 D CA -0.700 53.108 54.000 -0.320 0.000 0.880 402 D CB 1.501 42.241 40.800 -0.100 0.000 1.457 402 D HN 0.345 nan 8.370 nan 0.000 0.475 403 W N 1.420 122.754 121.300 0.057 0.000 2.238 403 W HA 0.221 4.883 4.660 0.002 0.000 0.321 403 W C 1.350 177.928 176.519 0.098 0.000 1.293 403 W CA -0.328 57.057 57.345 0.067 0.000 1.204 403 W CB 0.766 30.253 29.460 0.046 0.000 1.167 403 W HN 0.279 nan 8.180 nan 0.000 0.553 404 S N 2.023 117.968 115.700 0.408 0.000 3.831 404 S HA 0.977 5.449 4.470 0.002 0.000 0.222 404 S C 0.310 175.080 174.600 0.283 0.000 1.036 404 S CA -0.105 58.283 58.200 0.312 0.000 1.519 404 S CB 1.263 64.676 63.200 0.354 0.000 1.039 404 S HN 0.879 nan 8.310 nan 0.000 0.690 405 G N -0.658 108.314 108.800 0.286 0.000 2.534 405 G HA2 0.285 4.246 3.960 0.002 0.000 0.142 405 G HA3 0.285 4.246 3.960 0.002 0.000 0.142 405 G C -1.651 173.486 174.900 0.396 0.000 1.178 405 G CA -0.746 44.527 45.100 0.289 0.000 1.037 405 G HN 0.533 nan 8.290 nan 0.000 0.474 406 Y N 1.689 122.087 120.300 0.163 0.000 2.511 406 Y HA 0.509 5.060 4.550 0.002 0.000 0.347 406 Y C 1.258 177.219 175.900 0.101 0.000 1.257 406 Y CA -0.257 57.948 58.100 0.175 0.000 1.469 406 Y CB 0.978 39.576 38.460 0.231 0.000 1.353 406 Y HN 0.830 nan 8.280 nan 0.000 0.617 407 S N -0.170 115.595 115.700 0.109 0.000 2.556 407 S HA 0.935 5.406 4.470 0.002 0.000 0.271 407 S C -0.514 173.867 174.600 -0.365 0.000 1.135 407 S CA -0.406 57.630 58.200 -0.273 0.000 0.858 407 S CB 2.162 65.317 63.200 -0.075 0.000 1.114 407 S HN 1.035 nan 8.310 nan 0.000 0.468 408 G N 0.489 108.651 108.800 -1.064 0.000 2.623 408 G HA2 0.650 4.612 3.960 0.002 0.000 0.290 408 G HA3 0.650 4.612 3.960 0.002 0.000 0.290 408 G C -1.003 173.542 174.900 -0.591 0.000 1.437 408 G CA -0.379 44.411 45.100 -0.516 0.000 0.798 408 G HN 1.363 nan 8.290 nan 0.000 0.488 409 S N -0.941 114.636 115.700 -0.204 0.000 2.608 409 S HA 0.908 5.379 4.470 0.002 0.000 0.291 409 S C -0.620 174.141 174.600 0.268 0.000 1.146 409 S CA -0.587 57.552 58.200 -0.101 0.000 1.043 409 S CB 1.351 64.473 63.200 -0.130 0.000 1.037 409 S HN 1.847 nan 8.310 nan 0.000 0.520 410 F N -1.536 118.477 119.950 0.105 0.000 2.744 410 F HA 0.774 5.302 4.527 0.002 0.000 0.311 410 F C -1.604 174.248 175.800 0.086 0.000 1.144 410 F CA -1.311 56.757 58.000 0.113 0.000 0.938 410 F CB 1.104 40.180 39.000 0.126 0.000 1.292 410 F HN 0.606 nan 8.300 nan 0.000 0.444 411 M N 2.054 121.668 119.600 0.024 0.000 2.520 411 M HA 0.278 4.760 4.480 0.002 0.000 0.283 411 M C -1.172 175.161 176.300 0.056 0.000 1.237 411 M CA -0.664 54.550 55.300 -0.143 0.000 0.885 411 M CB 2.340 34.852 32.600 -0.147 0.000 1.727 411 M HN 0.892 nan 8.290 nan 0.000 0.468 412 D N 0.922 121.346 120.400 0.040 0.000 2.311 412 D HA 0.859 5.500 4.640 0.002 0.000 0.284 412 D C -0.546 175.765 176.300 0.018 0.000 1.182 412 D CA 0.535 54.647 54.000 0.187 0.000 1.111 412 D CB 0.988 41.922 40.800 0.224 0.000 1.176 412 D HN 0.899 nan 8.370 nan 0.000 0.539 413 A N -1.440 121.513 122.820 0.221 0.000 2.554 413 A HA 0.222 4.543 4.320 0.002 0.000 0.477 413 A C -0.774 176.885 177.584 0.125 0.000 0.682 413 A CA -0.525 51.613 52.037 0.168 0.000 0.439 413 A CB -0.723 18.361 19.000 0.140 0.000 2.498 413 A HN 0.370 nan 8.150 nan 0.000 0.501 414 E N -0.006 120.249 120.200 0.092 0.000 2.322 414 E HA 0.641 4.993 4.350 0.002 0.000 0.257 414 E C 0.718 177.340 176.600 0.037 0.000 1.155 414 E CA 0.690 57.127 56.400 0.062 0.000 0.936 414 E CB 0.887 30.616 29.700 0.049 0.000 1.130 414 E HN 2.487 nan 8.360 nan 0.000 0.465 415 G N 0.543 109.352 108.800 0.015 0.000 2.592 415 G HA2 -0.174 3.788 3.960 0.002 0.000 0.684 415 G HA3 -0.174 3.788 3.960 0.002 0.000 0.684 415 G C -0.169 174.708 174.900 -0.038 0.000 1.291 415 G CA -0.273 44.821 45.100 -0.010 0.000 0.891 415 G HN 0.406 nan 8.290 nan 0.000 0.544 416 E N -0.981 119.183 120.200 -0.059 0.000 2.474 416 E HA 0.359 4.710 4.350 0.002 0.000 0.195 416 E C 1.003 177.511 176.600 -0.153 0.000 1.039 416 E CA 0.837 57.183 56.400 -0.091 0.000 0.881 416 E CB 0.160 29.820 29.700 -0.066 0.000 0.970 416 E HN 1.059 nan 8.360 nan 0.000 0.486 417 c N -1.667 116.842 118.600 -0.151 0.000 3.171 417 c HA 0.590 5.162 4.570 0.002 0.000 0.308 417 c C -0.932 173.083 174.090 -0.125 0.000 1.334 417 c CA -1.478 54.731 56.329 -0.199 0.000 1.473 417 c CB 0.223 42.663 42.510 -0.116 0.000 1.866 417 c HN -0.012 nan 8.230 nan 0.000 0.465 418 Y N 0.930 121.197 120.300 -0.055 0.000 2.327 418 Y HA 0.536 5.087 4.550 0.002 0.000 0.336 418 Y C 0.970 176.793 175.900 -0.128 0.000 1.035 418 Y CA -0.289 57.768 58.100 -0.072 0.000 1.165 418 Y CB 0.530 38.970 38.460 -0.034 0.000 1.181 418 Y HN 0.739 nan 8.280 nan 0.000 0.494 419 R N 2.897 123.405 120.500 0.012 0.000 2.210 419 R HA 0.592 4.933 4.340 0.002 0.000 0.338 419 R C -0.309 175.825 176.300 -0.277 0.000 1.062 419 R CA -0.531 55.480 56.100 -0.149 0.000 0.902 419 R CB 0.203 30.431 30.300 -0.120 0.000 1.050 419 R HN 0.838 nan 8.270 nan 0.000 0.461 420 A N 4.196 126.757 122.820 -0.432 0.000 2.546 420 A HA 0.211 4.533 4.320 0.002 0.000 0.243 420 A C -0.345 176.977 177.584 -0.436 0.000 1.063 420 A CA -0.142 51.478 52.037 -0.694 0.000 0.757 420 A CB 0.022 18.230 19.000 -1.319 0.000 0.991 420 A HN 0.879 nan 8.150 nan 0.000 0.503 421 c N 0.927 119.253 118.600 -0.457 0.000 3.080 421 c HA 0.938 5.509 4.570 0.002 0.000 0.307 421 c C -0.578 173.238 174.090 -0.457 0.000 1.311 421 c CA -0.509 55.441 56.329 -0.631 0.000 1.533 421 c CB 1.162 42.747 42.510 -1.542 0.000 1.970 421 c HN 1.036 nan 8.230 nan 0.000 0.467 422 F N -0.298 119.339 119.950 -0.521 0.000 2.713 422 F HA 0.793 5.322 4.527 0.002 0.000 0.311 422 F C -1.339 174.399 175.800 -0.102 0.000 1.141 422 F CA -1.220 56.469 58.000 -0.518 0.000 0.939 422 F CB 0.858 39.137 39.000 -1.203 0.000 1.325 422 F HN 0.724 nan 8.300 nan 0.000 0.453 423 Y N -0.253 120.062 120.300 0.023 0.000 2.576 423 Y HA 0.895 5.447 4.550 0.002 0.000 0.346 423 Y C -1.981 173.921 175.900 0.002 0.000 1.018 423 Y CA -1.904 56.155 58.100 -0.069 0.000 1.050 423 Y CB 1.697 40.096 38.460 -0.101 0.000 1.280 423 Y HN 0.596 nan 8.280 nan 0.000 0.474 424 V N 1.972 121.885 119.914 -0.001 0.000 2.588 424 V HA 0.309 4.430 4.120 0.002 0.000 0.304 424 V C -0.613 175.561 176.094 0.134 0.000 1.042 424 V CA -1.003 61.248 62.300 -0.082 0.000 0.877 424 V CB 1.579 33.248 31.823 -0.257 0.000 0.996 424 V HN 0.891 nan 8.190 nan 0.000 0.425 425 E N 4.638 124.963 120.200 0.210 0.000 2.229 425 E HA 0.412 4.764 4.350 0.002 0.000 0.283 425 E C -1.217 175.475 176.600 0.154 0.000 1.030 425 E CA -0.541 55.978 56.400 0.197 0.000 0.836 425 E CB 0.954 30.796 29.700 0.238 0.000 1.068 425 E HN 0.653 nan 8.360 nan 0.000 0.401 426 L N 6.978 128.283 121.223 0.135 0.000 2.314 426 L HA 0.379 4.720 4.340 0.002 0.000 0.275 426 L C -0.050 176.910 176.870 0.150 0.000 1.068 426 L CA -0.555 54.385 54.840 0.166 0.000 0.894 426 L CB 0.274 42.432 42.059 0.164 0.000 1.275 426 L HN 0.518 nan 8.230 nan 0.000 0.432 427 I N 3.744 124.397 120.570 0.137 0.000 2.556 427 I HA 0.214 4.386 4.170 0.002 0.000 0.284 427 I C 0.300 176.438 176.117 0.035 0.000 1.114 427 I CA -0.018 61.316 61.300 0.058 0.000 1.418 427 I CB 0.300 38.289 38.000 -0.019 0.000 1.394 427 I HN 0.505 nan 8.210 nan 0.000 0.552 428 R N 4.180 124.708 120.500 0.047 0.000 2.807 428 R HA 0.778 5.119 4.340 0.002 0.000 0.276 428 R C 0.146 176.407 176.300 -0.066 0.000 0.979 428 R CA -0.447 55.672 56.100 0.032 0.000 0.928 428 R CB 1.510 31.941 30.300 0.219 0.000 1.191 428 R HN 0.901 nan 8.270 nan 0.000 0.471 429 G N 1.652 110.213 108.800 -0.399 0.000 2.466 429 G HA2 -0.238 3.724 3.960 0.002 0.000 0.218 429 G HA3 -0.238 3.724 3.960 0.002 0.000 0.218 429 G C -0.843 173.748 174.900 -0.515 0.000 1.237 429 G CA -0.699 43.974 45.100 -0.713 0.000 0.954 429 G HN 0.503 nan 8.290 nan 0.000 0.580 430 R N 1.570 121.804 120.500 -0.444 0.000 2.694 430 R HA 0.348 4.690 4.340 0.002 0.000 0.268 430 R C -1.186 174.939 176.300 -0.292 0.000 1.061 430 R CA -0.637 55.250 56.100 -0.354 0.000 1.133 430 R CB 0.856 30.977 30.300 -0.297 0.000 1.020 430 R HN 0.430 nan 8.270 nan 0.000 0.475 431 P HA -0.001 nan 4.420 nan 0.000 0.245 431 P C 0.134 177.238 177.300 -0.327 0.000 1.203 431 P CA 0.658 63.595 63.100 -0.272 0.000 0.792 431 P CB 0.459 32.045 31.700 -0.191 0.000 0.997 432 K N 0.796 120.915 120.400 -0.468 0.000 2.148 432 K HA -0.011 4.311 4.320 0.002 0.000 0.204 432 K C 0.716 177.073 176.600 -0.406 0.000 1.050 432 K CA 0.914 56.867 56.287 -0.558 0.000 0.942 432 K CB -0.145 31.584 32.500 -1.285 0.000 0.724 432 K HN 0.417 nan 8.250 nan 0.000 0.446 433 E N 1.813 121.747 120.200 -0.443 0.000 2.683 433 E HA 0.029 4.380 4.350 0.002 0.000 0.224 433 E C -0.636 175.709 176.600 -0.425 0.000 1.046 433 E CA -0.215 55.978 56.400 -0.345 0.000 0.811 433 E CB 0.701 30.202 29.700 -0.332 0.000 1.296 433 E HN 0.138 nan 8.360 nan 0.000 0.421 434 D N 1.400 121.577 120.400 -0.370 0.000 2.328 434 D HA -0.054 4.588 4.640 0.002 0.000 0.226 434 D C 0.924 176.909 176.300 -0.525 0.000 1.066 434 D CA 0.040 53.766 54.000 -0.455 0.000 0.861 434 D CB 0.222 40.793 40.800 -0.381 0.000 0.912 434 D HN 0.121 nan 8.370 nan 0.000 0.521 435 K N 0.022 120.171 120.400 -0.418 0.000 2.288 435 K HA 0.023 4.345 4.320 0.002 0.000 0.201 435 K C 0.865 177.194 176.600 -0.451 0.000 1.048 435 K CA 0.608 56.680 56.287 -0.358 0.000 0.956 435 K CB 0.321 32.699 32.500 -0.205 0.000 0.746 435 K HN 0.251 nan 8.250 nan 0.000 0.461 436 V N -3.195 116.362 119.914 -0.595 0.000 2.834 436 V HA 0.250 4.372 4.120 0.002 0.000 0.313 436 V C -0.005 175.627 176.094 -0.771 0.000 1.060 436 V CA -0.961 60.930 62.300 -0.681 0.000 0.989 436 V CB 1.128 32.223 31.823 -1.213 0.000 1.041 436 V HN 0.201 nan 8.190 nan 0.000 0.459 437 W N 1.164 122.258 121.300 -0.344 0.000 3.290 437 W HA 0.332 4.993 4.660 0.002 0.000 0.287 437 W C 0.772 177.226 176.519 -0.110 0.000 1.288 437 W CA -0.507 56.733 57.345 -0.175 0.000 1.725 437 W CB 0.276 29.713 29.460 -0.038 0.000 1.103 437 W HN 0.790 nan 8.180 nan 0.000 0.670 438 W N -0.459 120.868 121.300 0.045 0.000 2.594 438 W HA 0.777 5.438 4.660 0.003 0.000 0.365 438 W C -0.755 175.694 176.519 -0.116 0.000 1.196 438 W CA -0.990 56.337 57.345 -0.029 0.000 1.258 438 W CB 0.189 29.620 29.460 -0.047 0.000 1.405 438 W HN -0.536 nan 8.180 nan 0.000 0.640 439 T N 1.359 116.127 114.554 0.357 0.000 2.928 439 T HA 0.407 4.759 4.350 0.002 0.000 0.296 439 T C -0.892 173.962 174.700 0.256 0.000 1.000 439 T CA -0.186 62.040 62.100 0.211 0.000 0.989 439 T CB 2.090 70.964 68.868 0.009 0.000 1.005 439 T HN 0.522 nan 8.240 nan 0.000 0.442 440 S N 2.142 118.000 115.700 0.264 0.000 2.973 440 S HA 0.812 5.283 4.470 0.002 0.000 0.317 440 S C -1.755 172.881 174.600 0.059 0.000 1.196 440 S CA -0.705 57.536 58.200 0.069 0.000 0.894 440 S CB 1.260 64.384 63.200 -0.127 0.000 1.292 440 S HN 0.950 nan 8.310 nan 0.000 0.614 441 N N -0.401 118.307 118.700 0.014 0.000 3.227 441 N HA 0.388 5.129 4.740 0.002 0.000 0.241 441 N C -1.553 173.979 175.510 0.037 0.000 1.480 441 N CA -0.315 52.761 53.050 0.043 0.000 0.886 441 N CB 1.109 39.619 38.487 0.039 0.000 1.406 441 N HN 0.721 nan 8.380 nan 0.000 0.514 442 S N -0.466 115.276 115.700 0.070 0.000 2.740 442 S HA 0.804 5.275 4.470 0.002 0.000 0.300 442 S C -0.718 173.920 174.600 0.062 0.000 1.147 442 S CA -0.768 57.480 58.200 0.080 0.000 0.871 442 S CB 1.382 64.644 63.200 0.104 0.000 1.173 442 S HN 0.544 nan 8.310 nan 0.000 0.510 443 I N 0.834 121.424 120.570 0.034 0.000 2.608 443 I HA 0.675 4.847 4.170 0.002 0.000 0.295 443 I C -1.068 175.023 176.117 -0.043 0.000 1.049 443 I CA -1.094 60.151 61.300 -0.092 0.000 1.063 443 I CB 2.087 39.776 38.000 -0.518 0.000 1.248 443 I HN 0.543 nan 8.210 nan 0.000 0.424 444 V N 5.049 124.938 119.914 -0.041 0.000 2.735 444 V HA 0.791 4.913 4.120 0.002 0.000 0.310 444 V C -0.794 175.232 176.094 -0.115 0.000 1.061 444 V CA -0.067 62.196 62.300 -0.061 0.000 0.913 444 V CB 2.286 34.096 31.823 -0.021 0.000 1.005 444 V HN 0.870 nan 8.190 nan 0.000 0.428 445 S N 7.399 123.012 115.700 -0.144 0.000 2.540 445 S HA 0.838 5.309 4.470 0.002 0.000 0.275 445 S C -1.016 173.423 174.600 -0.268 0.000 1.123 445 S CA -0.950 57.170 58.200 -0.133 0.000 0.907 445 S CB 1.900 65.243 63.200 0.238 0.000 1.081 445 S HN 0.709 nan 8.310 nan 0.000 0.476 446 M N 1.238 120.448 119.600 -0.649 0.000 2.658 446 M HA 0.639 5.120 4.480 0.002 0.000 0.295 446 M C -1.107 174.862 176.300 -0.552 0.000 1.248 446 M CA -0.428 54.524 55.300 -0.580 0.000 0.843 446 M CB 1.603 33.827 32.600 -0.626 0.000 1.749 446 M HN 0.787 nan 8.290 nan 0.000 0.464 447 c N 0.309 118.597 118.600 -0.520 0.000 2.971 447 c HA 0.720 5.291 4.570 0.002 0.000 0.310 447 c C 0.536 174.401 174.090 -0.376 0.000 1.285 447 c CA -0.692 55.362 56.329 -0.457 0.000 1.593 447 c CB 2.208 44.369 42.510 -0.582 0.000 2.076 447 c HN 1.009 nan 8.230 nan 0.000 0.472 448 S N 1.001 116.419 115.700 -0.471 0.000 2.603 448 S HA 0.604 5.076 4.470 0.002 0.000 0.268 448 S C -0.338 174.028 174.600 -0.390 0.000 1.317 448 S CA -0.239 57.462 58.200 -0.832 0.000 1.012 448 S CB 1.212 63.715 63.200 -1.162 0.000 0.926 448 S HN 0.949 nan 8.310 nan 0.000 0.539 449 S N -0.070 115.377 115.700 -0.421 0.000 2.542 449 S HA 0.523 4.994 4.470 0.002 0.000 0.293 449 S C 0.857 175.258 174.600 -0.330 0.000 1.089 449 S CA -0.163 57.909 58.200 -0.213 0.000 0.961 449 S CB 1.345 64.492 63.200 -0.089 0.000 1.062 449 S HN 0.993 nan 8.310 nan 0.000 0.483 450 T N 0.257 114.672 114.554 -0.232 0.000 3.113 450 T HA 0.217 4.568 4.350 0.002 0.000 0.256 450 T C 0.418 174.971 174.700 -0.245 0.000 1.131 450 T CA 0.177 62.134 62.100 -0.238 0.000 1.074 450 T CB -0.151 68.636 68.868 -0.135 0.000 0.944 450 T HN 0.497 nan 8.240 nan 0.000 0.516 451 E N 0.936 121.023 120.200 -0.187 0.000 2.342 451 E HA 0.378 4.729 4.350 0.002 0.000 0.257 451 E C -1.025 175.444 176.600 -0.218 0.000 1.150 451 E CA -0.859 55.491 56.400 -0.083 0.000 0.926 451 E CB 0.503 30.203 29.700 -0.001 0.000 1.074 451 E HN 0.387 nan 8.360 nan 0.000 0.449 452 F N 1.226 121.190 119.950 0.024 0.000 2.318 452 F HA 0.256 4.785 4.527 0.003 0.000 0.356 452 F C 0.190 176.028 175.800 0.064 0.000 1.109 452 F CA -0.384 57.647 58.000 0.052 0.000 1.234 452 F CB 0.194 39.230 39.000 0.061 0.000 1.545 452 F HN -0.015 nan 8.300 nan 0.000 0.534 453 L N 1.885 123.198 121.223 0.150 0.000 2.417 453 L HA 0.418 4.759 4.340 0.002 0.000 0.268 453 L C 1.199 178.178 176.870 0.182 0.000 1.158 453 L CA -0.622 54.309 54.840 0.152 0.000 0.819 453 L CB 0.461 42.602 42.059 0.138 0.000 1.112 453 L HN 0.546 nan 8.230 nan 0.000 0.458 454 G N 1.652 110.542 108.800 0.149 0.000 2.554 454 G HA2 0.246 4.207 3.960 0.002 0.000 0.238 454 G HA3 0.246 4.207 3.960 0.002 0.000 0.238 454 G C -0.440 174.573 174.900 0.188 0.000 1.259 454 G CA -0.416 44.767 45.100 0.138 0.000 0.843 454 G HN 0.733 nan 8.290 nan 0.000 0.582 455 Q N -0.348 119.573 119.800 0.201 0.000 2.257 455 Q HA 0.611 4.952 4.340 0.002 0.000 0.262 455 Q C -1.393 174.779 176.000 0.287 0.000 0.997 455 Q CA -1.065 54.907 55.803 0.282 0.000 0.873 455 Q CB 2.280 31.192 28.738 0.289 0.000 1.312 455 Q HN 0.512 nan 8.270 nan 0.000 0.450 456 W N 2.040 123.401 121.300 0.103 0.000 2.992 456 W HA 0.355 5.016 4.660 0.002 0.000 0.342 456 W C -1.551 174.857 176.519 -0.186 0.000 1.176 456 W CA -1.025 56.239 57.345 -0.134 0.000 1.118 456 W CB 1.793 31.015 29.460 -0.397 0.000 1.457 456 W HN 0.884 nan 8.180 nan 0.000 0.573 457 D N 0.401 120.635 120.400 -0.277 0.000 2.228 457 D HA 0.326 4.967 4.640 0.002 0.000 0.247 457 D C -1.293 174.575 176.300 -0.720 0.000 0.995 457 D CA -0.401 53.438 54.000 -0.267 0.000 0.903 457 D CB 1.558 42.280 40.800 -0.129 0.000 1.205 457 D HN 0.368 nan 8.370 nan 0.000 0.459 458 W N 1.535 122.776 121.300 -0.098 0.000 2.433 458 W HA 0.293 4.955 4.660 0.003 0.000 0.288 458 W C -2.296 174.187 176.519 -0.060 0.000 0.986 458 W CA -1.574 55.699 57.345 -0.121 0.000 1.680 458 W CB 1.324 30.774 29.460 -0.016 0.000 1.615 458 W HN 0.169 nan 8.180 nan 0.000 0.416 459 P HA 0.052 nan 4.420 nan 0.000 0.276 459 P C 0.645 178.011 177.300 0.110 0.000 1.261 459 P CA -0.000 63.138 63.100 0.064 0.000 0.800 459 P CB 1.598 33.286 31.700 -0.018 0.000 1.066 460 D N 0.573 121.049 120.400 0.127 0.000 2.123 460 D HA -0.121 4.520 4.640 0.002 0.000 0.196 460 D C 1.435 177.812 176.300 0.128 0.000 0.992 460 D CA 2.583 56.669 54.000 0.143 0.000 0.833 460 D CB -0.625 40.277 40.800 0.169 0.000 0.954 460 D HN 0.660 nan 8.370 nan 0.000 0.455 461 G N -0.884 107.978 108.800 0.103 0.000 2.195 461 G HA2 -0.172 3.790 3.960 0.002 0.000 0.246 461 G HA3 -0.172 3.790 3.960 0.002 0.000 0.246 461 G C 0.418 175.389 174.900 0.118 0.000 0.984 461 G CA 0.471 45.623 45.100 0.087 0.000 0.633 461 G HN 0.782 nan 8.290 nan 0.000 0.525 462 A N 0.124 123.044 122.820 0.166 0.000 2.322 462 A HA 0.689 5.011 4.320 0.002 0.000 0.269 462 A C 0.394 178.077 177.584 0.165 0.000 1.094 462 A CA -0.021 52.155 52.037 0.231 0.000 0.807 462 A CB 0.534 19.749 19.000 0.358 0.000 1.047 462 A HN 0.267 nan 8.150 nan 0.000 0.487 463 K N 2.460 122.923 120.400 0.105 0.000 2.334 463 K HA 0.264 4.586 4.320 0.002 0.000 0.265 463 K C 0.466 177.119 176.600 0.090 0.000 1.039 463 K CA -0.618 55.595 56.287 -0.124 0.000 0.920 463 K CB 0.981 33.024 32.500 -0.761 0.000 1.160 463 K HN 0.622 nan 8.250 nan 0.000 0.451 464 I N 2.910 123.576 120.570 0.160 0.000 2.248 464 I HA -0.311 3.861 4.170 0.002 0.000 0.248 464 I C 2.168 178.443 176.117 0.264 0.000 1.107 464 I CA 1.655 63.108 61.300 0.256 0.000 1.373 464 I CB -0.413 37.620 38.000 0.055 0.000 1.055 464 I HN 0.680 nan 8.210 nan 0.000 0.418 465 E N 0.436 120.686 120.200 0.084 0.000 2.171 465 E HA -0.271 4.081 4.350 0.002 0.000 0.197 465 E C 2.048 178.776 176.600 0.214 0.000 0.997 465 E CA 1.450 57.901 56.400 0.086 0.000 0.810 465 E CB -1.011 28.685 29.700 -0.006 0.000 0.738 465 E HN 0.441 nan 8.360 nan 0.000 0.467 466 Y N -0.113 120.262 120.300 0.125 0.000 2.333 466 Y HA -0.040 4.512 4.550 0.002 0.000 0.290 466 Y C 1.892 177.755 175.900 -0.060 0.000 1.144 466 Y CA 0.161 58.253 58.100 -0.014 0.000 1.228 466 Y CB -0.699 37.682 38.460 -0.133 0.000 0.985 466 Y HN 0.002 nan 8.280 nan 0.000 0.542 467 F N -0.907 119.217 119.950 0.290 0.000 2.789 467 F HA 0.091 4.620 4.527 0.002 0.000 0.300 467 F C 1.059 176.982 175.800 0.206 0.000 1.132 467 F CA -0.045 58.121 58.000 0.277 0.000 1.404 467 F CB -0.163 39.091 39.000 0.424 0.000 1.114 467 F HN -0.195 nan 8.300 nan 0.000 0.584 468 L N 0.000 121.402 121.223 0.299 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.954 54.840 0.191 0.000 0.813 468 L CB 0.000 42.135 42.059 0.126 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502