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 1l7f_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.273 176.300 -0.045 0.000 0.893 82 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 82 R CB 0.000 30.309 30.300 0.015 0.000 0.687 83 D N 0.988 121.391 120.400 0.005 0.000 2.299 83 D HA 0.380 5.021 4.640 0.002 0.000 0.243 83 D C -0.408 175.929 176.300 0.062 0.000 0.982 83 D CA -0.358 53.622 54.000 -0.033 0.000 0.924 83 D CB 1.235 42.059 40.800 0.040 0.000 1.238 83 D HN 0.165 nan 8.370 nan 0.000 0.484 84 F N 1.076 121.108 119.950 0.137 0.000 2.563 84 F HA -0.008 4.521 4.527 0.003 0.000 0.363 84 F C 1.461 177.359 175.800 0.163 0.000 1.123 84 F CA -0.378 57.720 58.000 0.162 0.000 1.307 84 F CB 0.350 39.412 39.000 0.104 0.000 1.115 84 F HN 0.165 nan 8.300 nan 0.000 0.592 85 N N 2.680 121.652 118.700 0.453 0.000 2.518 85 N HA 0.083 4.824 4.740 0.002 0.000 0.266 85 N C -1.118 174.473 175.510 0.134 0.000 1.196 85 N CA -0.105 53.116 53.050 0.285 0.000 0.947 85 N CB 0.376 39.014 38.487 0.251 0.000 1.098 85 N HN 0.418 nan 8.380 nan 0.000 0.450 86 N N 2.543 121.294 118.700 0.085 0.000 2.314 86 N HA 0.298 5.040 4.740 0.002 0.000 0.304 86 N C -0.823 174.842 175.510 0.258 0.000 1.073 86 N CA -0.481 52.594 53.050 0.041 0.000 0.822 86 N CB 1.408 39.889 38.487 -0.011 0.000 1.280 86 N HN 0.449 nan 8.380 nan 0.000 0.489 87 L N 1.759 123.295 121.223 0.521 0.000 2.384 87 L HA 0.142 4.484 4.340 0.002 0.000 0.258 87 L C 1.609 178.664 176.870 0.309 0.000 1.266 87 L CA -0.081 55.006 54.840 0.412 0.000 1.162 87 L CB -0.725 41.503 42.059 0.282 0.000 1.375 87 L HN 0.669 nan 8.230 nan 0.000 0.420 88 T N -2.805 111.884 114.554 0.224 0.000 3.065 88 T HA 0.126 4.477 4.350 0.002 0.000 0.252 88 T C 0.832 175.500 174.700 -0.053 0.000 1.099 88 T CA 0.019 62.170 62.100 0.085 0.000 1.063 88 T CB 0.232 69.134 68.868 0.057 0.000 0.948 88 T HN 0.306 nan 8.240 nan 0.000 0.506 89 K N 0.608 120.851 120.400 -0.261 0.000 2.139 89 K HA 0.661 4.983 4.320 0.002 0.000 0.243 89 K C 0.412 176.845 176.600 -0.278 0.000 0.983 89 K CA -0.984 55.022 56.287 -0.469 0.000 0.890 89 K CB 1.520 33.386 32.500 -1.058 0.000 1.090 89 K HN 0.224 nan 8.250 nan 0.000 0.445 90 G N 0.491 109.187 108.800 -0.174 0.000 2.531 90 G HA2 0.441 4.402 3.960 0.002 0.000 0.313 90 G HA3 0.441 4.402 3.960 0.002 0.000 0.313 90 G C -0.448 174.453 174.900 0.002 0.000 1.238 90 G CA -0.921 44.172 45.100 -0.013 0.000 0.994 90 G HN 0.352 nan 8.290 nan 0.000 0.493 91 L N -0.262 121.011 121.223 0.083 0.000 2.439 91 L HA 0.186 4.527 4.340 0.002 0.000 0.269 91 L C 0.491 177.342 176.870 -0.031 0.000 1.179 91 L CA -0.725 54.145 54.840 0.051 0.000 0.828 91 L CB 0.639 42.725 42.059 0.044 0.000 1.106 91 L HN 0.380 nan 8.230 nan 0.000 0.467 92 c N 0.922 119.474 118.600 -0.080 0.000 2.649 92 c HA 0.133 4.704 4.570 0.002 0.000 0.377 92 c C 1.030 175.040 174.090 -0.133 0.000 1.321 92 c CA -0.544 55.719 56.329 -0.110 0.000 2.368 92 c CB 0.184 42.611 42.510 -0.139 0.000 2.597 92 c HN 0.690 nan 8.230 nan 0.000 0.678 93 T N 2.739 117.221 114.554 -0.119 0.000 2.834 93 T HA 0.252 4.603 4.350 0.002 0.000 0.298 93 T C -0.016 174.549 174.700 -0.225 0.000 0.966 93 T CA 0.377 62.410 62.100 -0.112 0.000 1.141 93 T CB -0.121 68.705 68.868 -0.069 0.000 0.905 93 T HN 0.358 nan 8.240 nan 0.000 0.535 94 I N 4.330 124.758 120.570 -0.237 0.000 2.291 94 I HA 0.239 4.410 4.170 0.002 0.000 0.292 94 I C 1.025 176.926 176.117 -0.359 0.000 1.064 94 I CA -0.132 60.848 61.300 -0.533 0.000 1.269 94 I CB 0.454 37.960 38.000 -0.824 0.000 1.418 94 I HN 0.725 nan 8.210 nan 0.000 0.485 95 N N 3.094 121.464 118.700 -0.550 0.000 2.227 95 N HA 0.100 4.841 4.740 0.002 0.000 0.196 95 N C -0.275 174.909 175.510 -0.543 0.000 1.142 95 N CA -0.091 52.578 53.050 -0.635 0.000 0.887 95 N CB 0.592 38.304 38.487 -1.292 0.000 1.022 95 N HN 0.710 nan 8.380 nan 0.000 0.500 96 S N -1.225 114.064 115.700 -0.684 0.000 2.663 96 S HA 0.381 4.852 4.470 0.002 0.000 0.264 96 S C -2.312 171.789 174.600 -0.832 0.000 1.112 96 S CA -1.121 56.766 58.200 -0.522 0.000 0.823 96 S CB 0.826 63.953 63.200 -0.122 0.000 1.111 96 S HN 0.169 nan 8.310 nan 0.000 0.476 97 W N 1.761 122.977 121.300 -0.141 0.000 2.702 97 W HA 0.682 5.343 4.660 0.002 0.000 0.331 97 W C 0.182 176.709 176.519 0.012 0.000 1.049 97 W CA -0.358 56.915 57.345 -0.120 0.000 1.230 97 W CB 1.337 30.785 29.460 -0.021 0.000 1.408 97 W HN 0.888 nan 8.180 nan 0.000 0.492 98 H N 1.153 120.321 119.070 0.163 0.000 2.621 98 H HA 0.570 5.128 4.556 0.002 0.000 0.360 98 H C -0.640 174.750 175.328 0.102 0.000 1.163 98 H CA -1.231 54.904 56.048 0.144 0.000 1.194 98 H CB 1.906 31.715 29.762 0.079 0.000 1.649 98 H HN 0.452 nan 8.280 nan 0.000 0.532 99 I N 2.652 123.345 120.570 0.205 0.000 2.710 99 I HA -0.099 4.073 4.170 0.002 0.000 0.286 99 I C 0.139 176.330 176.117 0.123 0.000 1.181 99 I CA 0.305 61.561 61.300 -0.073 0.000 1.430 99 I CB -0.069 37.772 38.000 -0.265 0.000 1.367 99 I HN 0.692 nan 8.210 nan 0.000 0.577 100 Y N 6.336 126.548 120.300 -0.147 0.000 2.673 100 Y HA 0.551 5.102 4.550 0.002 0.000 0.278 100 Y C 0.833 176.740 175.900 0.012 0.000 1.127 100 Y CA 0.612 58.707 58.100 -0.008 0.000 1.261 100 Y CB 0.458 38.899 38.460 -0.032 0.000 1.412 100 Y HN 0.545 nan 8.280 nan 0.000 0.496 101 G N 0.628 109.422 108.800 -0.010 0.000 2.704 101 G HA2 0.502 4.463 3.960 0.002 0.000 0.293 101 G HA3 0.502 4.463 3.960 0.002 0.000 0.293 101 G C -2.115 172.851 174.900 0.111 0.000 1.421 101 G CA -0.864 44.235 45.100 -0.002 0.000 0.870 101 G HN 0.014 nan 8.290 nan 0.000 0.492 102 K N 0.255 120.750 120.400 0.158 0.000 2.575 102 K HA 0.275 4.596 4.320 0.002 0.000 0.255 102 K C -0.706 176.042 176.600 0.246 0.000 0.953 102 K CA -0.549 55.839 56.287 0.169 0.000 0.840 102 K CB 1.730 34.261 32.500 0.052 0.000 1.303 102 K HN 0.542 nan 8.250 nan 0.000 0.438 103 D N 2.655 123.257 120.400 0.336 0.000 2.389 103 D HA -0.024 4.618 4.640 0.002 0.000 0.206 103 D C -0.280 176.135 176.300 0.192 0.000 1.055 103 D CA 0.105 54.290 54.000 0.308 0.000 0.856 103 D CB 0.056 41.166 40.800 0.517 0.000 0.957 103 D HN 0.634 nan 8.370 nan 0.000 0.509 104 N N 0.434 119.236 118.700 0.169 0.000 2.716 104 N HA -0.220 4.521 4.740 0.002 0.000 0.250 104 N C 0.982 176.559 175.510 0.112 0.000 1.033 104 N CA 0.735 53.868 53.050 0.138 0.000 0.727 104 N CB -1.138 37.426 38.487 0.129 0.000 0.950 104 N HN 0.474 nan 8.380 nan 0.000 0.541 105 A N -0.256 122.625 122.820 0.101 0.000 1.898 105 A HA -0.046 4.276 4.320 0.002 0.000 0.216 105 A C 2.178 179.779 177.584 0.029 0.000 1.181 105 A CA 1.757 53.816 52.037 0.037 0.000 0.620 105 A CB -0.135 18.864 19.000 -0.001 0.000 0.819 105 A HN 0.212 nan 8.150 nan 0.000 0.442 106 V N -0.160 119.794 119.914 0.067 0.000 2.379 106 V HA -0.223 3.899 4.120 0.002 0.000 0.245 106 V C 2.576 178.817 176.094 0.245 0.000 1.044 106 V CA 2.036 64.397 62.300 0.101 0.000 1.036 106 V CB -0.842 31.046 31.823 0.109 0.000 0.664 106 V HN 0.504 nan 8.190 nan 0.000 0.453 107 R N -0.050 120.574 120.500 0.207 0.000 2.080 107 R HA -0.130 4.212 4.340 0.002 0.000 0.236 107 R C 2.267 178.646 176.300 0.132 0.000 1.137 107 R CA 1.950 58.171 56.100 0.202 0.000 0.943 107 R CB -0.479 29.914 30.300 0.156 0.000 0.846 107 R HN 0.416 nan 8.270 nan 0.000 0.431 108 I N -0.173 120.450 120.570 0.089 0.000 2.226 108 I HA -0.163 4.008 4.170 0.002 0.000 0.245 108 I C 2.442 178.571 176.117 0.020 0.000 1.100 108 I CA 1.432 62.757 61.300 0.041 0.000 1.374 108 I CB -0.561 37.456 38.000 0.028 0.000 1.057 108 I HN 0.345 nan 8.210 nan 0.000 0.413 109 G N 0.042 108.859 108.800 0.028 0.000 2.535 109 G HA2 -0.247 3.715 3.960 0.002 0.000 0.218 109 G HA3 -0.247 3.715 3.960 0.002 0.000 0.218 109 G C 1.539 176.470 174.900 0.052 0.000 1.122 109 G CA 0.280 45.382 45.100 0.004 0.000 0.769 109 G HN 0.336 nan 8.290 nan 0.000 0.549 110 E N 0.811 121.051 120.200 0.067 0.000 2.209 110 E HA -0.160 4.191 4.350 0.002 0.000 0.196 110 E C 0.426 176.921 176.600 -0.176 0.000 0.993 110 E CA 1.214 57.483 56.400 -0.218 0.000 0.819 110 E CB 0.030 29.485 29.700 -0.410 0.000 0.745 110 E HN 0.432 nan 8.360 nan 0.000 0.477 111 D N -0.312 120.032 120.400 -0.094 0.000 2.940 111 D HA 0.113 4.754 4.640 0.002 0.000 0.366 111 D C -1.461 174.814 176.300 -0.042 0.000 1.446 111 D CA -0.060 53.894 54.000 -0.078 0.000 0.780 111 D CB 0.193 40.936 40.800 -0.094 0.000 1.206 111 D HN 0.052 nan 8.370 nan 0.000 0.454 112 S N -1.184 114.495 115.700 -0.035 0.000 2.587 112 S HA 0.374 4.846 4.470 0.002 0.000 0.269 112 S C -1.257 173.314 174.600 -0.049 0.000 1.154 112 S CA -1.047 57.140 58.200 -0.021 0.000 0.824 112 S CB 1.274 64.466 63.200 -0.013 0.000 1.118 112 S HN -0.109 nan 8.310 nan 0.000 0.462 113 D N 1.679 122.047 120.400 -0.054 0.000 2.608 113 D HA 0.358 5.000 4.640 0.002 0.000 0.224 113 D C -0.390 175.761 176.300 -0.248 0.000 1.123 113 D CA 0.114 54.023 54.000 -0.152 0.000 1.030 113 D CB 0.357 41.044 40.800 -0.189 0.000 1.093 113 D HN 0.376 nan 8.370 nan 0.000 0.497 114 V N 2.198 121.989 119.914 -0.205 0.000 2.439 114 V HA 0.230 4.352 4.120 0.002 0.000 0.282 114 V C 0.769 176.701 176.094 -0.270 0.000 1.039 114 V CA -0.843 61.306 62.300 -0.252 0.000 0.913 114 V CB 1.652 33.355 31.823 -0.200 0.000 0.983 114 V HN 0.251 nan 8.190 nan 0.000 0.460 115 L N 4.547 125.580 121.223 -0.318 0.000 2.439 115 L HA 0.280 4.621 4.340 0.002 0.000 0.269 115 L C 0.050 176.767 176.870 -0.255 0.000 1.179 115 L CA -0.263 54.412 54.840 -0.275 0.000 0.828 115 L CB 0.968 42.852 42.059 -0.292 0.000 1.106 115 L HN 0.349 nan 8.230 nan 0.000 0.467 116 V N 2.117 121.912 119.914 -0.199 0.000 2.572 116 V HA 0.235 4.356 4.120 0.002 0.000 0.291 116 V C 0.617 176.640 176.094 -0.117 0.000 1.039 116 V CA -0.009 62.188 62.300 -0.171 0.000 1.055 116 V CB 0.932 32.688 31.823 -0.112 0.000 0.969 116 V HN 1.005 nan 8.190 nan 0.000 0.482 117 T N 3.697 118.192 114.554 -0.098 0.000 2.831 117 T HA 0.831 5.183 4.350 0.002 0.000 0.287 117 T C -0.525 174.170 174.700 -0.010 0.000 1.070 117 T CA -1.011 61.062 62.100 -0.046 0.000 1.010 117 T CB 2.574 71.412 68.868 -0.049 0.000 1.264 117 T HN 0.573 nan 8.240 nan 0.000 0.532 118 R N -0.717 119.791 120.500 0.013 0.000 2.741 118 R HA 0.398 4.739 4.340 0.002 0.000 0.274 118 R C -1.354 174.960 176.300 0.025 0.000 1.029 118 R CA -0.795 55.301 56.100 -0.007 0.000 0.880 118 R CB 1.169 31.437 30.300 -0.052 0.000 1.264 118 R HN 0.899 nan 8.270 nan 0.000 0.465 119 E N 0.143 120.333 120.200 -0.017 0.000 2.230 119 E HA -0.155 4.196 4.350 0.002 0.000 0.206 119 E C -2.500 174.214 176.600 0.190 0.000 1.309 119 E CA 0.565 57.034 56.400 0.114 0.000 0.697 119 E CB -1.102 28.696 29.700 0.164 0.000 1.146 119 E HN 0.248 nan 8.360 nan 0.000 0.363 120 P HA 0.355 nan 4.420 nan 0.000 0.278 120 P C -0.604 176.503 177.300 -0.321 0.000 1.266 120 P CA -0.263 62.788 63.100 -0.082 0.000 0.807 120 P CB 0.741 32.348 31.700 -0.154 0.000 1.094 121 Y N -2.975 116.893 120.300 -0.721 0.000 2.871 121 Y HA 0.675 5.226 4.550 0.002 0.000 0.331 121 Y C -1.733 173.720 175.900 -0.744 0.000 1.378 121 Y CA -1.333 56.086 58.100 -1.135 0.000 1.079 121 Y CB 0.138 38.268 38.460 -0.550 0.000 1.441 121 Y HN 0.119 nan 8.280 nan 0.000 0.446 122 V N 0.861 120.488 119.914 -0.478 0.000 2.876 122 V HA 0.815 4.937 4.120 0.002 0.000 0.312 122 V C -0.800 175.066 176.094 -0.381 0.000 1.085 122 V CA -0.484 61.470 62.300 -0.576 0.000 0.945 122 V CB 1.611 32.659 31.823 -1.292 0.000 1.017 122 V HN 0.874 nan 8.190 nan 0.000 0.428 123 S N 1.664 117.265 115.700 -0.165 0.000 2.543 123 S HA 0.592 5.063 4.470 0.002 0.000 0.271 123 S C -1.035 173.648 174.600 0.138 0.000 1.148 123 S CA -0.367 57.819 58.200 -0.023 0.000 0.914 123 S CB 1.301 64.339 63.200 -0.270 0.000 1.096 123 S HN 0.840 nan 8.310 nan 0.000 0.471 124 c N 3.238 121.982 118.600 0.241 0.000 2.391 124 c HA 0.738 5.309 4.570 0.002 0.000 0.339 124 c C 0.009 174.131 174.090 0.055 0.000 1.205 124 c CA -0.677 55.787 56.329 0.225 0.000 1.937 124 c CB 0.773 43.519 42.510 0.393 0.000 2.341 124 c HN 0.859 nan 8.230 nan 0.000 0.516 125 D N 1.588 121.856 120.400 -0.219 0.000 2.440 125 D HA 0.355 4.997 4.640 0.002 0.000 0.258 125 D C -1.736 173.976 176.300 -0.980 0.000 1.092 125 D CA -1.684 51.854 54.000 -0.770 0.000 1.016 125 D CB 0.499 41.021 40.800 -0.464 0.000 1.141 125 D HN 0.156 nan 8.370 nan 0.000 0.552 126 P HA -0.055 nan 4.420 nan 0.000 0.220 126 P C 0.058 177.142 177.300 -0.361 0.000 1.148 126 P CA 1.139 63.626 63.100 -1.022 0.000 0.803 126 P CB 0.223 31.351 31.700 -0.953 0.000 0.782 127 D N -2.659 117.562 120.400 -0.298 0.000 2.469 127 D HA 0.130 4.772 4.640 0.002 0.000 0.213 127 D C 0.234 176.476 176.300 -0.097 0.000 1.135 127 D CA -0.060 53.856 54.000 -0.140 0.000 0.834 127 D CB 0.237 40.963 40.800 -0.123 0.000 1.009 127 D HN 0.152 nan 8.370 nan 0.000 0.507 128 E N -0.902 119.235 120.200 -0.106 0.000 2.388 128 E HA 0.416 4.768 4.350 0.002 0.000 0.281 128 E C -1.801 174.782 176.600 -0.028 0.000 1.046 128 E CA -0.796 55.565 56.400 -0.065 0.000 0.825 128 E CB 1.694 31.340 29.700 -0.089 0.000 1.243 128 E HN 0.056 nan 8.360 nan 0.000 0.438 129 c N 2.186 120.784 118.600 -0.003 0.000 2.455 129 c HA 0.714 5.285 4.570 0.002 0.000 0.320 129 c C -0.277 173.767 174.090 -0.076 0.000 1.226 129 c CA -0.570 55.788 56.329 0.049 0.000 1.569 129 c CB 0.771 43.407 42.510 0.210 0.000 2.200 129 c HN 0.641 nan 8.230 nan 0.000 0.491 130 R N 1.042 121.501 120.500 -0.068 0.000 2.867 130 R HA 0.668 5.010 4.340 0.002 0.000 0.268 130 R C -1.327 174.818 176.300 -0.258 0.000 1.014 130 R CA -0.650 55.279 56.100 -0.284 0.000 0.946 130 R CB 1.333 31.407 30.300 -0.377 0.000 1.208 130 R HN 0.440 nan 8.270 nan 0.000 0.477 131 F N 1.086 120.494 119.950 -0.903 0.000 2.379 131 F HA 0.404 4.933 4.527 0.002 0.000 0.332 131 F C -0.088 174.768 175.800 -1.575 0.000 1.096 131 F CA -0.836 56.440 58.000 -1.208 0.000 1.105 131 F CB 0.597 38.622 39.000 -1.625 0.000 1.189 131 F HN 0.304 nan 8.300 nan 0.000 0.515 132 Y N 0.105 119.753 120.300 -1.086 0.000 2.545 132 Y HA 0.739 5.290 4.550 0.002 0.000 0.348 132 Y C -0.099 175.447 175.900 -0.591 0.000 1.002 132 Y CA -1.082 56.477 58.100 -0.902 0.000 1.039 132 Y CB 2.069 39.698 38.460 -1.385 0.000 1.271 132 Y HN 0.694 nan 8.280 nan 0.000 0.467 133 A N 1.000 123.812 122.820 -0.014 0.000 2.544 133 A HA 0.656 4.977 4.320 0.002 0.000 0.291 133 A C -2.341 175.322 177.584 0.131 0.000 1.055 133 A CA -0.898 51.208 52.037 0.116 0.000 0.651 133 A CB 0.869 20.039 19.000 0.285 0.000 1.296 133 A HN 0.638 nan 8.150 nan 0.000 0.431 134 L N 1.993 123.290 121.223 0.124 0.000 2.259 134 L HA 0.446 4.787 4.340 0.002 0.000 0.288 134 L C 0.955 177.862 176.870 0.063 0.000 1.051 134 L CA -0.332 54.570 54.840 0.103 0.000 0.824 134 L CB 1.274 43.412 42.059 0.131 0.000 1.206 134 L HN 0.765 nan 8.230 nan 0.000 0.429 135 S N 1.923 117.642 115.700 0.031 0.000 2.589 135 S HA 0.074 4.545 4.470 0.002 0.000 0.265 135 S C 0.770 175.386 174.600 0.027 0.000 1.342 135 S CA -0.174 58.019 58.200 -0.011 0.000 1.005 135 S CB 0.819 63.993 63.200 -0.043 0.000 0.909 135 S HN 0.637 nan 8.310 nan 0.000 0.555 136 Q N 1.093 120.903 119.800 0.017 0.000 2.194 136 Q HA 0.203 4.544 4.340 0.002 0.000 0.214 136 Q C 0.967 177.014 176.000 0.078 0.000 0.838 136 Q CA 0.588 56.432 55.803 0.069 0.000 0.972 136 Q CB 0.647 29.425 28.738 0.067 0.000 1.131 136 Q HN 1.154 nan 8.270 nan 0.000 0.498 137 G N 2.018 110.832 108.800 0.023 0.000 2.272 137 G HA2 -0.247 3.715 3.960 0.002 0.000 0.280 137 G HA3 -0.247 3.715 3.960 0.002 0.000 0.280 137 G C 0.026 174.892 174.900 -0.058 0.000 1.067 137 G CA 1.035 46.136 45.100 0.001 0.000 0.902 137 G HN 0.345 nan 8.290 nan 0.000 0.500 138 T N -1.371 113.145 114.554 -0.064 0.000 2.827 138 T HA 0.683 5.034 4.350 0.002 0.000 0.328 138 T C 0.388 175.031 174.700 -0.094 0.000 1.598 138 T CA 0.888 62.951 62.100 -0.062 0.000 1.043 138 T CB 1.013 69.890 68.868 0.015 0.000 1.447 138 T HN 1.327 nan 8.240 nan 0.000 0.491 139 T N 1.350 115.847 114.554 -0.096 0.000 2.816 139 T HA 0.468 4.820 4.350 0.002 0.000 0.282 139 T C 1.558 176.164 174.700 -0.157 0.000 0.993 139 T CA -0.454 61.562 62.100 -0.141 0.000 0.994 139 T CB 0.621 69.413 68.868 -0.126 0.000 1.025 139 T HN 0.626 nan 8.240 nan 0.000 0.529 140 I N -0.099 120.331 120.570 -0.233 0.000 2.353 140 I HA -0.024 4.147 4.170 0.002 0.000 0.248 140 I C 2.358 178.323 176.117 -0.253 0.000 1.119 140 I CA 0.811 61.868 61.300 -0.406 0.000 1.417 140 I CB 0.043 37.675 38.000 -0.614 0.000 1.078 140 I HN 0.455 nan 8.210 nan 0.000 0.421 141 R N 1.275 121.728 120.500 -0.080 0.000 2.275 141 R HA 0.146 4.488 4.340 0.002 0.000 0.199 141 R C 0.870 177.186 176.300 0.027 0.000 0.989 141 R CA 0.437 56.556 56.100 0.031 0.000 1.016 141 R CB -0.833 29.484 30.300 0.029 0.000 0.918 141 R HN 0.369 nan 8.270 nan 0.000 0.473 142 G N 0.617 109.414 108.800 -0.004 0.000 2.544 142 G HA2 -0.009 3.953 3.960 0.002 0.000 0.242 142 G HA3 -0.009 3.953 3.960 0.002 0.000 0.242 142 G C 0.536 175.449 174.900 0.022 0.000 1.247 142 G CA -0.426 44.686 45.100 0.020 0.000 0.840 142 G HN 0.094 nan 8.290 nan 0.000 0.578 143 K N -0.073 120.306 120.400 -0.035 0.000 2.209 143 K HA -0.086 4.236 4.320 0.002 0.000 0.204 143 K C 1.584 178.078 176.600 -0.176 0.000 1.048 143 K CA 0.899 57.114 56.287 -0.120 0.000 0.940 143 K CB -0.028 32.346 32.500 -0.210 0.000 0.729 143 K HN 0.586 nan 8.250 nan 0.000 0.451 144 H N 0.015 119.072 119.070 -0.022 0.000 2.563 144 H HA 0.009 4.567 4.556 0.002 0.000 0.272 144 H C 2.003 177.340 175.328 0.015 0.000 1.005 144 H CA 1.007 57.038 56.048 -0.029 0.000 1.171 144 H CB 0.138 29.854 29.762 -0.076 0.000 1.351 144 H HN 0.254 nan 8.280 nan 0.000 0.602 145 S N 0.370 116.140 115.700 0.117 0.000 2.453 145 S HA -0.126 4.346 4.470 0.002 0.000 0.231 145 S C 1.139 175.878 174.600 0.232 0.000 1.005 145 S CA -0.075 58.213 58.200 0.145 0.000 0.949 145 S CB -0.249 63.007 63.200 0.092 0.000 0.774 145 S HN 0.198 nan 8.310 nan 0.000 0.510 146 N N 2.238 121.048 118.700 0.182 0.000 2.434 146 N HA 0.303 5.045 4.740 0.002 0.000 0.268 146 N C 0.982 176.588 175.510 0.161 0.000 1.256 146 N CA 1.347 54.504 53.050 0.178 0.000 0.914 146 N CB 0.031 38.509 38.487 -0.016 0.000 1.088 146 N HN 0.580 nan 8.380 nan 0.000 0.478 147 G N 2.075 110.990 108.800 0.191 0.000 2.163 147 G HA2 -0.265 3.696 3.960 0.002 0.000 0.213 147 G HA3 -0.265 3.696 3.960 0.002 0.000 0.213 147 G C 0.693 175.672 174.900 0.131 0.000 0.991 147 G CA 0.459 45.651 45.100 0.152 0.000 0.653 147 G HN 0.722 nan 8.290 nan 0.000 0.518 148 T N -0.976 113.663 114.554 0.141 0.000 3.215 148 T HA 0.321 4.673 4.350 0.002 0.000 0.254 148 T C 2.115 176.848 174.700 0.055 0.000 1.149 148 T CA 0.767 62.944 62.100 0.128 0.000 1.042 148 T CB 0.201 69.155 68.868 0.144 0.000 0.966 148 T HN 0.574 nan 8.240 nan 0.000 0.534 149 I N 0.655 121.197 120.570 -0.045 0.000 2.493 149 I HA -0.069 4.102 4.170 0.002 0.000 0.254 149 I C 0.554 176.612 176.117 -0.098 0.000 1.160 149 I CA 0.491 61.726 61.300 -0.108 0.000 1.445 149 I CB -0.137 37.752 38.000 -0.184 0.000 1.086 149 I HN 0.272 nan 8.210 nan 0.000 0.433 150 H N 1.971 121.053 119.070 0.021 0.000 3.001 150 H HA -0.041 4.516 4.556 0.002 0.000 0.334 150 H C 0.502 175.817 175.328 -0.021 0.000 1.034 150 H CA 0.399 56.444 56.048 -0.004 0.000 1.420 150 H CB 0.751 30.519 29.762 0.010 0.000 1.405 150 H HN 0.282 nan 8.280 nan 0.000 0.593 151 D N 2.261 122.705 120.400 0.074 0.000 2.213 151 D HA -0.025 4.616 4.640 0.002 0.000 0.205 151 D C 0.413 176.671 176.300 -0.071 0.000 0.961 151 D CA 1.005 55.000 54.000 -0.010 0.000 0.853 151 D CB 0.552 41.313 40.800 -0.065 0.000 0.967 151 D HN 0.431 nan 8.370 nan 0.000 0.496 152 R N 0.652 121.029 120.500 -0.204 0.000 2.644 152 R HA 0.217 4.558 4.340 0.002 0.000 0.271 152 R C -0.301 175.844 176.300 -0.258 0.000 1.687 152 R CA -0.178 55.644 56.100 -0.463 0.000 1.655 152 R CB 1.349 30.912 30.300 -1.229 0.000 1.285 152 R HN -0.020 nan 8.270 nan 0.000 0.643 153 S N -0.367 115.306 115.700 -0.046 0.000 2.730 153 S HA 0.169 4.640 4.470 0.002 0.000 0.284 153 S C 0.877 175.382 174.600 -0.157 0.000 1.153 153 S CA -0.715 57.404 58.200 -0.135 0.000 0.995 153 S CB 1.652 64.795 63.200 -0.095 0.000 1.058 153 S HN 0.306 nan 8.310 nan 0.000 0.552 154 Q N -0.511 118.955 119.800 -0.556 0.000 2.482 154 Q HA 0.171 4.513 4.340 0.002 0.000 0.209 154 Q C 0.137 175.837 176.000 -0.500 0.000 0.961 154 Q CA 0.992 56.495 55.803 -0.499 0.000 0.945 154 Q CB -0.437 27.968 28.738 -0.555 0.000 1.012 154 Q HN 0.844 nan 8.270 nan 0.000 0.515 155 Y N -0.763 119.572 120.300 0.060 0.000 2.485 155 Y HA 0.270 4.821 4.550 0.002 0.000 0.260 155 Y C 0.404 176.322 175.900 0.029 0.000 1.173 155 Y CA -0.659 57.454 58.100 0.022 0.000 1.252 155 Y CB 0.386 38.844 38.460 -0.004 0.000 1.123 155 Y HN -0.130 nan 8.280 nan 0.000 0.524 156 R N 1.443 121.997 120.500 0.090 0.000 2.532 156 R HA 0.790 5.131 4.340 0.002 0.000 0.272 156 R C -0.564 175.763 176.300 0.045 0.000 1.032 156 R CA -0.477 55.680 56.100 0.095 0.000 1.089 156 R CB 1.269 31.660 30.300 0.153 0.000 1.098 156 R HN 0.148 nan 8.270 nan 0.000 0.526 157 A N 1.485 124.322 122.820 0.029 0.000 2.605 157 A HA 0.329 4.650 4.320 0.002 0.000 0.294 157 A C -1.672 175.910 177.584 -0.004 0.000 1.062 157 A CA -0.788 51.239 52.037 -0.015 0.000 0.682 157 A CB 1.336 20.312 19.000 -0.040 0.000 1.278 157 A HN 0.530 nan 8.150 nan 0.000 0.410 158 L N 2.823 124.029 121.223 -0.028 0.000 2.361 158 L HA 0.676 5.017 4.340 0.002 0.000 0.278 158 L C -0.222 176.635 176.870 -0.023 0.000 1.113 158 L CA 0.219 55.065 54.840 0.009 0.000 0.849 158 L CB -0.132 41.937 42.059 0.016 0.000 1.155 158 L HN 0.570 nan 8.230 nan 0.000 0.452 159 I N 1.998 122.578 120.570 0.016 0.000 2.740 159 I HA 0.865 5.037 4.170 0.002 0.000 0.303 159 I C -0.369 175.717 176.117 -0.052 0.000 1.044 159 I CA -0.605 60.696 61.300 0.002 0.000 1.064 159 I CB 2.187 40.212 38.000 0.041 0.000 1.249 159 I HN 0.650 nan 8.210 nan 0.000 0.433 160 S N 2.608 118.197 115.700 -0.184 0.000 2.599 160 S HA 0.880 5.352 4.470 0.002 0.000 0.287 160 S C -1.336 173.202 174.600 -0.104 0.000 1.105 160 S CA -0.587 57.266 58.200 -0.579 0.000 0.899 160 S CB 1.605 64.066 63.200 -1.233 0.000 1.100 160 S HN 1.070 nan 8.310 nan 0.000 0.482 161 W N -1.045 120.019 121.300 -0.394 0.000 3.066 161 W HA 0.707 5.368 4.660 0.003 0.000 0.330 161 W C -3.668 172.688 176.519 -0.270 0.000 1.253 161 W CA -2.184 55.005 57.345 -0.260 0.000 1.187 161 W CB -0.271 29.076 29.460 -0.188 0.000 1.434 161 W HN 0.498 nan 8.180 nan 0.000 0.572 162 P HA 0.012 nan 4.420 nan 0.000 0.265 162 P C -0.062 176.964 177.300 -0.457 0.000 1.193 162 P CA 0.072 63.032 63.100 -0.235 0.000 0.765 162 P CB 0.476 32.108 31.700 -0.113 0.000 0.823 163 L N 3.884 124.752 121.223 -0.591 0.000 2.678 163 L HA -0.142 4.199 4.340 0.002 0.000 0.285 163 L C 0.810 177.172 176.870 -0.847 0.000 1.233 163 L CA 1.580 55.849 54.840 -0.952 0.000 0.920 163 L CB -0.914 40.777 42.059 -0.614 0.000 1.176 163 L HN 0.562 nan 8.230 nan 0.000 0.495 164 S N 0.674 115.610 115.700 -1.274 0.000 2.929 164 S HA -0.211 4.261 4.470 0.002 0.000 0.271 164 S C 0.544 175.080 174.600 -0.107 0.000 1.295 164 S CA 1.227 59.153 58.200 -0.457 0.000 1.277 164 S CB -1.782 61.258 63.200 -0.267 0.000 1.557 164 S HN 1.114 nan 8.310 nan 0.000 0.666 165 S N 1.944 117.608 115.700 -0.061 0.000 2.645 165 S HA 0.662 5.133 4.470 0.002 0.000 0.266 165 S C -2.440 172.324 174.600 0.273 0.000 1.258 165 S CA -1.227 57.031 58.200 0.097 0.000 0.990 165 S CB 0.858 64.115 63.200 0.094 0.000 0.967 165 S HN 0.198 nan 8.310 nan 0.000 0.556 166 P HA 0.384 nan 4.420 nan 0.000 0.282 166 P C -2.825 174.085 177.300 -0.650 0.000 1.259 166 P CA -2.416 60.628 63.100 -0.093 0.000 0.826 166 P CB -0.277 31.364 31.700 -0.097 0.000 1.064 167 P HA 0.034 nan 4.420 nan 0.000 0.268 167 P C 0.343 177.188 177.300 -0.758 0.000 1.541 167 P CA 0.291 62.401 63.100 -1.649 0.000 1.093 167 P CB -0.214 30.302 31.700 -1.973 0.000 1.551 168 T N 0.648 114.890 114.554 -0.519 0.000 2.636 168 T HA 0.018 4.369 4.350 0.002 0.000 0.199 168 T C 1.015 175.463 174.700 -0.419 0.000 0.770 168 T CA 0.084 61.946 62.100 -0.397 0.000 1.712 168 T CB -0.999 67.709 68.868 -0.267 0.000 3.035 168 T HN 0.153 nan 8.240 nan 0.000 0.396 169 Y N 2.906 123.150 120.300 -0.093 0.000 2.947 169 Y HA -0.330 4.221 4.550 0.002 0.000 0.228 169 Y C 1.644 177.504 175.900 -0.067 0.000 1.318 169 Y CA 1.646 59.703 58.100 -0.072 0.000 1.617 169 Y CB -2.229 36.193 38.460 -0.062 0.000 0.990 169 Y HN 0.827 nan 8.280 nan 0.000 0.677 170 N N -2.419 116.283 118.700 0.003 0.000 2.171 170 N HA 0.174 4.915 4.740 0.002 0.000 0.212 170 N C -0.299 175.207 175.510 -0.008 0.000 1.184 170 N CA 0.105 53.159 53.050 0.006 0.000 0.888 170 N CB 0.386 38.881 38.487 0.013 0.000 1.038 170 N HN 0.002 nan 8.380 nan 0.000 0.517 171 S N 1.232 116.894 115.700 -0.064 0.000 2.489 171 S HA 0.190 4.661 4.470 0.002 0.000 0.277 171 S C -0.371 174.204 174.600 -0.041 0.000 1.230 171 S CA -0.699 57.475 58.200 -0.043 0.000 1.053 171 S CB 1.261 64.370 63.200 -0.152 0.000 0.955 171 S HN 0.313 nan 8.310 nan 0.000 0.488 172 R N 3.214 123.693 120.500 -0.035 0.000 2.265 172 R HA 0.428 4.770 4.340 0.002 0.000 0.319 172 R C -1.085 175.159 176.300 -0.093 0.000 1.006 172 R CA -0.447 55.611 56.100 -0.069 0.000 0.880 172 R CB 0.531 30.780 30.300 -0.085 0.000 1.077 172 R HN 0.428 nan 8.270 nan 0.000 0.454 173 V N 5.248 125.101 119.914 -0.102 0.000 2.488 173 V HA 0.048 4.170 4.120 0.002 0.000 0.277 173 V C 0.821 176.790 176.094 -0.208 0.000 1.046 173 V CA -0.032 62.186 62.300 -0.136 0.000 0.986 173 V CB 1.474 33.220 31.823 -0.129 0.000 0.989 173 V HN 0.897 nan 8.190 nan 0.000 0.475 174 E N 2.619 122.678 120.200 -0.235 0.000 2.166 174 E HA 0.106 4.458 4.350 0.002 0.000 0.192 174 E C 0.410 176.595 176.600 -0.692 0.000 0.967 174 E CA 0.856 57.055 56.400 -0.335 0.000 0.840 174 E CB 0.467 30.074 29.700 -0.156 0.000 0.795 174 E HN 0.915 nan 8.360 nan 0.000 0.470 175 c N -0.969 117.296 118.600 -0.558 0.000 3.231 175 c HA 0.522 5.094 4.570 0.002 0.000 0.343 175 c C -1.037 172.882 174.090 -0.285 0.000 1.349 175 c CA -1.361 54.562 56.329 -0.677 0.000 1.209 175 c CB 0.554 42.547 42.510 -0.861 0.000 1.475 175 c HN 0.003 nan 8.230 nan 0.000 0.460 176 I N 2.254 122.728 120.570 -0.161 0.000 2.359 176 I HA 0.833 5.005 4.170 0.002 0.000 0.294 176 I C 0.801 176.845 176.117 -0.122 0.000 0.987 176 I CA 0.960 62.204 61.300 -0.093 0.000 1.225 176 I CB 0.608 38.586 38.000 -0.038 0.000 1.366 176 I HN 1.475 nan 8.210 nan 0.000 0.466 177 G N 6.149 114.869 108.800 -0.134 0.000 2.320 177 G HA2 0.159 4.121 3.960 0.002 0.000 0.297 177 G HA3 0.159 4.121 3.960 0.002 0.000 0.297 177 G C -1.051 173.768 174.900 -0.137 0.000 1.344 177 G CA -0.610 44.316 45.100 -0.291 0.000 0.851 177 G HN 0.644 nan 8.290 nan 0.000 0.567 178 W N -0.167 121.136 121.300 0.005 0.000 2.653 178 W HA 0.635 5.296 4.660 0.003 0.000 0.391 178 W C -0.060 176.479 176.519 0.034 0.000 0.962 178 W CA 0.002 57.355 57.345 0.014 0.000 1.900 178 W CB 0.442 29.900 29.460 -0.003 0.000 1.176 178 W HN 0.847 nan 8.180 nan 0.000 0.582 179 S N 1.807 117.604 115.700 0.161 0.000 2.562 179 S HA 0.559 5.030 4.470 0.002 0.000 0.274 179 S C -0.680 173.935 174.600 0.025 0.000 1.160 179 S CA -0.012 58.290 58.200 0.171 0.000 0.933 179 S CB 1.501 64.856 63.200 0.258 0.000 1.100 179 S HN 0.262 nan 8.310 nan 0.000 0.468 180 S N 2.341 118.071 115.700 0.049 0.000 2.656 180 S HA 0.898 5.370 4.470 0.002 0.000 0.273 180 S C -0.752 173.804 174.600 -0.073 0.000 1.168 180 S CA -0.497 57.711 58.200 0.013 0.000 0.817 180 S CB 1.727 64.995 63.200 0.113 0.000 1.146 180 S HN 0.938 nan 8.310 nan 0.000 0.475 181 T N -0.185 114.317 114.554 -0.087 0.000 2.840 181 T HA 0.741 5.092 4.350 0.002 0.000 0.317 181 T C -1.797 172.866 174.700 -0.062 0.000 1.401 181 T CA -0.150 61.832 62.100 -0.196 0.000 1.028 181 T CB 1.529 70.240 68.868 -0.261 0.000 1.317 181 T HN 1.325 nan 8.240 nan 0.000 0.495 182 S N 0.525 116.182 115.700 -0.072 0.000 2.542 182 S HA 0.752 5.223 4.470 0.002 0.000 0.276 182 S C -1.392 173.187 174.600 -0.035 0.000 1.148 182 S CA -0.344 57.837 58.200 -0.033 0.000 0.886 182 S CB 0.273 63.432 63.200 -0.067 0.000 1.109 182 S HN 1.402 nan 8.310 nan 0.000 0.458 183 c N 2.711 121.330 118.600 0.031 0.000 3.284 183 c HA 0.676 5.247 4.570 0.002 0.000 0.338 183 c C -1.080 173.119 174.090 0.182 0.000 1.237 183 c CA -0.906 55.492 56.329 0.116 0.000 1.276 183 c CB 0.912 43.501 42.510 0.133 0.000 1.601 183 c HN 0.987 nan 8.230 nan 0.000 0.494 184 H N 1.510 120.696 119.070 0.194 0.000 2.458 184 H HA 0.358 4.915 4.556 0.002 0.000 0.330 184 H C -0.099 175.449 175.328 0.368 0.000 1.111 184 H CA 0.545 56.703 56.048 0.184 0.000 1.245 184 H CB 1.973 31.723 29.762 -0.020 0.000 1.456 184 H HN 0.959 nan 8.280 nan 0.000 0.488 185 D N 1.967 122.588 120.400 0.367 0.000 2.349 185 D HA 0.126 4.767 4.640 0.002 0.000 0.214 185 D C 1.435 178.163 176.300 0.713 0.000 1.063 185 D CA 0.565 54.876 54.000 0.518 0.000 0.847 185 D CB 0.485 41.549 40.800 0.440 0.000 0.933 185 D HN 0.854 nan 8.370 nan 0.000 0.513 186 G N 0.359 109.684 108.800 0.876 0.000 2.313 186 G HA2 -0.313 3.649 3.960 0.002 0.000 0.215 186 G HA3 -0.313 3.649 3.960 0.002 0.000 0.215 186 G C 1.208 176.359 174.900 0.418 0.000 1.023 186 G CA 0.243 45.763 45.100 0.701 0.000 0.626 186 G HN 0.388 nan 8.290 nan 0.000 0.503 187 K N -0.656 119.943 120.400 0.331 0.000 2.225 187 K HA 0.388 4.710 4.320 0.002 0.000 0.204 187 K C 0.955 177.559 176.600 0.007 0.000 1.047 187 K CA 1.290 57.652 56.287 0.124 0.000 0.970 187 K CB 0.571 33.076 32.500 0.008 0.000 0.939 187 K HN 0.324 nan 8.250 nan 0.000 0.472 188 T N -0.666 113.701 114.554 -0.313 0.000 2.711 188 T HA 0.298 4.650 4.350 0.002 0.000 0.302 188 T C -1.838 172.266 174.700 -0.993 0.000 1.373 188 T CA -0.794 60.892 62.100 -0.691 0.000 1.000 188 T CB 1.634 70.193 68.868 -0.514 0.000 1.483 188 T HN 0.086 nan 8.240 nan 0.000 0.499 189 R N 1.683 121.763 120.500 -0.700 0.000 2.474 189 R HA 0.685 5.026 4.340 0.002 0.000 0.295 189 R C -0.444 175.757 176.300 -0.165 0.000 0.980 189 R CA -0.646 55.243 56.100 -0.352 0.000 0.934 189 R CB 1.138 31.375 30.300 -0.104 0.000 1.101 189 R HN 0.708 nan 8.270 nan 0.000 0.469 190 M N 3.091 122.719 119.600 0.046 0.000 2.238 190 M HA 0.335 4.816 4.480 0.002 0.000 0.350 190 M C -1.372 174.975 176.300 0.079 0.000 1.138 190 M CA -0.077 55.321 55.300 0.163 0.000 1.040 190 M CB 1.665 34.388 32.600 0.206 0.000 1.639 190 M HN 0.594 nan 8.290 nan 0.000 0.451 191 S N 5.597 121.356 115.700 0.099 0.000 2.526 191 S HA 0.705 5.176 4.470 0.002 0.000 0.293 191 S C -0.909 173.727 174.600 0.060 0.000 1.092 191 S CA -0.695 57.534 58.200 0.048 0.000 0.980 191 S CB 1.594 64.796 63.200 0.002 0.000 1.048 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.748 122.321 120.570 0.006 0.000 2.498 192 I HA 0.480 4.651 4.170 0.002 0.000 0.290 192 I C -0.979 175.138 176.117 0.000 0.000 1.032 192 I CA -0.451 60.861 61.300 0.019 0.000 1.073 192 I CB 1.701 39.678 38.000 -0.039 0.000 1.251 192 I HN 0.511 nan 8.210 nan 0.000 0.426 193 c N 6.629 125.236 118.600 0.011 0.000 2.547 193 c HA 0.621 5.193 4.570 0.002 0.000 0.313 193 c C -0.091 173.916 174.090 -0.138 0.000 1.191 193 c CA -0.604 55.681 56.329 -0.073 0.000 1.474 193 c CB 1.456 43.906 42.510 -0.099 0.000 2.081 193 c HN 0.542 nan 8.230 nan 0.000 0.476 194 I N 3.194 123.577 120.570 -0.311 0.000 2.441 194 I HA 0.593 4.765 4.170 0.002 0.000 0.295 194 I C 0.328 175.799 176.117 -1.076 0.000 0.994 194 I CA 0.414 61.395 61.300 -0.531 0.000 1.144 194 I CB 1.717 39.417 38.000 -0.499 0.000 1.314 194 I HN 0.822 nan 8.210 nan 0.000 0.445 195 S N 3.832 119.024 115.700 -0.846 0.000 2.697 195 S HA 1.018 5.490 4.470 0.002 0.000 0.289 195 S C -0.381 174.076 174.600 -0.238 0.000 1.149 195 S CA -0.246 57.453 58.200 -0.834 0.000 0.850 195 S CB 2.235 65.210 63.200 -0.376 0.000 1.151 195 S HN 1.329 nan 8.310 nan 0.000 0.491 196 G N 0.380 109.291 108.800 0.185 0.000 2.423 196 G HA2 0.238 4.199 3.960 0.002 0.000 0.684 196 G HA3 0.238 4.199 3.960 0.002 0.000 0.684 196 G C -3.486 171.630 174.900 0.359 0.000 1.309 196 G CA -0.406 44.830 45.100 0.226 0.000 0.950 196 G HN 0.780 nan 8.290 nan 0.000 0.587 197 P HA 0.255 nan 4.420 nan 0.000 0.274 197 P C 0.624 177.962 177.300 0.064 0.000 1.256 197 P CA -0.407 62.736 63.100 0.072 0.000 0.795 197 P CB 0.619 32.335 31.700 0.026 0.000 1.038 198 N N 1.181 119.864 118.700 -0.028 0.000 2.094 198 N HA -0.185 4.557 4.740 0.002 0.000 0.191 198 N C 1.132 176.632 175.510 -0.016 0.000 1.023 198 N CA 1.655 54.675 53.050 -0.049 0.000 0.857 198 N CB -0.920 37.514 38.487 -0.088 0.000 1.013 198 N HN 0.575 nan 8.380 nan 0.000 0.426 199 N N -0.796 117.896 118.700 -0.014 0.000 2.322 199 N HA 0.032 4.773 4.740 0.002 0.000 0.194 199 N C -0.295 175.209 175.510 -0.010 0.000 1.126 199 N CA 0.198 53.238 53.050 -0.017 0.000 0.845 199 N CB 0.083 38.559 38.487 -0.018 0.000 0.976 199 N HN -0.036 nan 8.380 nan 0.000 0.475 200 N N -0.259 118.447 118.700 0.010 0.000 2.550 200 N HA 0.262 5.004 4.740 0.002 0.000 0.277 200 N C -1.302 174.219 175.510 0.018 0.000 1.595 200 N CA -0.163 52.889 53.050 0.005 0.000 0.888 200 N CB 0.876 39.367 38.487 0.007 0.000 1.424 200 N HN 0.346 nan 8.380 nan 0.000 0.501 201 A N 0.409 123.249 122.820 0.033 0.000 2.332 201 A HA 0.740 5.061 4.320 0.002 0.000 0.258 201 A C 0.328 177.872 177.584 -0.067 0.000 1.087 201 A CA -0.072 51.989 52.037 0.041 0.000 0.802 201 A CB 0.405 19.512 19.000 0.179 0.000 1.042 201 A HN 0.345 nan 8.150 nan 0.000 0.489 202 S N -0.545 115.087 115.700 -0.114 0.000 2.541 202 S HA 0.748 5.219 4.470 0.002 0.000 0.271 202 S C -0.565 173.946 174.600 -0.148 0.000 1.133 202 S CA -0.136 57.991 58.200 -0.122 0.000 0.876 202 S CB 1.427 64.580 63.200 -0.078 0.000 1.105 202 S HN 1.919 nan 8.310 nan 0.000 0.470 203 A N 1.713 124.459 122.820 -0.123 0.000 2.301 203 A HA 0.760 5.081 4.320 0.002 0.000 0.312 203 A C -0.535 177.028 177.584 -0.036 0.000 1.182 203 A CA -0.754 51.242 52.037 -0.067 0.000 0.826 203 A CB 0.644 19.629 19.000 -0.026 0.000 1.134 203 A HN 1.060 nan 8.150 nan 0.000 0.501 204 V N 3.635 123.562 119.914 0.020 0.000 2.409 204 V HA 0.330 4.452 4.120 0.002 0.000 0.291 204 V C -0.709 175.456 176.094 0.119 0.000 1.020 204 V CA -0.208 62.120 62.300 0.048 0.000 0.848 204 V CB 1.232 33.123 31.823 0.114 0.000 0.990 204 V HN 0.710 nan 8.190 nan 0.000 0.430 205 I N 4.685 125.256 120.570 0.001 0.000 2.312 205 I HA 0.379 4.551 4.170 0.002 0.000 0.290 205 I C -0.534 175.599 176.117 0.026 0.000 1.008 205 I CA 0.117 61.406 61.300 -0.019 0.000 1.226 205 I CB 0.851 38.710 38.000 -0.234 0.000 1.371 205 I HN 0.511 nan 8.210 nan 0.000 0.468 206 W N 6.754 128.027 121.300 -0.045 0.000 2.438 206 W HA 0.524 5.185 4.660 0.002 0.000 0.324 206 W C -0.653 175.918 176.519 0.086 0.000 1.119 206 W CA -0.604 56.749 57.345 0.013 0.000 1.221 206 W CB 0.752 30.210 29.460 -0.004 0.000 1.253 206 W HN 0.309 nan 8.180 nan 0.000 0.555 207 Y N 3.202 123.588 120.300 0.143 0.000 2.396 207 Y HA 0.213 4.764 4.550 0.002 0.000 0.332 207 Y C 0.380 176.329 175.900 0.083 0.000 1.034 207 Y CA -1.126 57.023 58.100 0.081 0.000 1.057 207 Y CB 1.261 39.746 38.460 0.043 0.000 1.220 207 Y HN 0.592 nan 8.280 nan 0.000 0.440 208 N N 4.059 122.509 118.700 -0.417 0.000 2.740 208 N HA -0.256 4.485 4.740 0.002 0.000 0.248 208 N C -0.287 175.213 175.510 -0.016 0.000 1.062 208 N CA 1.578 54.475 53.050 -0.255 0.000 0.704 208 N CB -0.675 37.676 38.487 -0.226 0.000 0.968 208 N HN 0.908 nan 8.380 nan 0.000 0.547 209 R N -2.618 117.934 120.500 0.086 0.000 3.758 209 R HA -0.259 4.082 4.340 0.002 0.000 0.299 209 R C -0.562 175.992 176.300 0.423 0.000 1.182 209 R CA 1.533 57.779 56.100 0.243 0.000 0.809 209 R CB -1.694 28.675 30.300 0.114 0.000 1.249 209 R HN 0.538 nan 8.270 nan 0.000 0.497 210 R N 0.314 120.996 120.500 0.303 0.000 2.686 210 R HA 0.379 4.721 4.340 0.002 0.000 0.283 210 R C -2.576 173.509 176.300 -0.357 0.000 0.978 210 R CA -2.169 53.931 56.100 -0.000 0.000 0.897 210 R CB 2.109 32.397 30.300 -0.020 0.000 1.192 210 R HN -0.155 nan 8.270 nan 0.000 0.457 211 P HA 0.033 nan 4.420 nan 0.000 0.271 211 P C -0.102 176.939 177.300 -0.432 0.000 1.220 211 P CA -0.010 62.456 63.100 -1.057 0.000 0.768 211 P CB 1.355 32.368 31.700 -1.145 0.000 0.848 212 V N 2.296 122.047 119.914 -0.271 0.000 3.058 212 V HA 0.146 4.267 4.120 0.002 0.000 0.233 212 V C 0.845 176.890 176.094 -0.082 0.000 1.255 212 V CA 1.212 63.443 62.300 -0.115 0.000 1.267 212 V CB 0.189 31.997 31.823 -0.023 0.000 1.049 212 V HN 0.511 nan 8.190 nan 0.000 0.486 213 T N 0.850 115.361 114.554 -0.072 0.000 2.906 213 T HA 0.708 5.059 4.350 0.002 0.000 0.295 213 T C -1.310 173.368 174.700 -0.036 0.000 1.061 213 T CA -0.421 61.670 62.100 -0.015 0.000 1.000 213 T CB 2.560 71.477 68.868 0.082 0.000 1.103 213 T HN 0.224 nan 8.240 nan 0.000 0.486 214 E N 1.133 121.321 120.200 -0.020 0.000 2.266 214 E HA 0.688 5.040 4.350 0.002 0.000 0.268 214 E C -1.042 175.541 176.600 -0.028 0.000 0.879 214 E CA -0.549 55.830 56.400 -0.035 0.000 0.762 214 E CB 2.002 31.675 29.700 -0.044 0.000 1.199 214 E HN 0.460 nan 8.360 nan 0.000 0.422 215 I N 1.712 122.243 120.570 -0.065 0.000 2.447 215 I HA 0.306 4.477 4.170 0.002 0.000 0.287 215 I C -0.233 175.840 176.117 -0.074 0.000 1.023 215 I CA -0.682 60.567 61.300 -0.086 0.000 1.083 215 I CB 1.598 39.458 38.000 -0.233 0.000 1.245 215 I HN 0.404 nan 8.210 nan 0.000 0.434 216 N N 3.057 121.745 118.700 -0.021 0.000 2.513 216 N HA 0.135 4.876 4.740 0.002 0.000 0.274 216 N C -0.040 175.448 175.510 -0.037 0.000 1.189 216 N CA -0.197 52.836 53.050 -0.028 0.000 0.975 216 N CB 1.249 39.737 38.487 0.002 0.000 1.157 216 N HN 0.572 nan 8.380 nan 0.000 0.465 217 T N 1.591 116.073 114.554 -0.121 0.000 2.933 217 T HA -0.059 4.292 4.350 0.002 0.000 0.306 217 T C 0.923 175.565 174.700 -0.096 0.000 1.045 217 T CA 0.353 62.300 62.100 -0.256 0.000 1.143 217 T CB 0.044 68.791 68.868 -0.202 0.000 1.003 217 T HN 0.664 nan 8.240 nan 0.000 0.540 218 W N 3.341 124.588 121.300 -0.089 0.000 2.993 218 W HA 0.609 5.270 4.660 0.002 0.000 0.290 218 W C 1.289 177.783 176.519 -0.043 0.000 1.203 218 W CA 0.073 57.368 57.345 -0.082 0.000 1.582 218 W CB -0.081 29.294 29.460 -0.142 0.000 1.033 218 W HN 0.677 nan 8.180 nan 0.000 0.594 219 A N 1.166 123.905 122.820 -0.135 0.000 2.545 219 A HA 0.352 4.674 4.320 0.002 0.000 0.263 219 A C 1.137 178.677 177.584 -0.073 0.000 1.202 219 A CA -0.371 51.646 52.037 -0.034 0.000 0.959 219 A CB -0.229 18.765 19.000 -0.009 0.000 1.124 219 A HN 0.162 nan 8.150 nan 0.000 0.543 220 R N 0.090 120.525 120.500 -0.109 0.000 3.333 220 R HA -0.202 4.139 4.340 0.002 0.000 0.256 220 R C -0.454 175.805 176.300 -0.069 0.000 1.010 220 R CA 1.334 57.389 56.100 -0.075 0.000 0.680 220 R CB -2.886 27.394 30.300 -0.034 0.000 1.102 220 R HN 0.765 nan 8.270 nan 0.000 0.440 221 N N 0.334 118.976 118.700 -0.097 0.000 2.839 221 N HA 0.217 4.958 4.740 0.002 0.000 0.230 221 N C -0.392 175.077 175.510 -0.069 0.000 1.388 221 N CA -0.433 52.575 53.050 -0.070 0.000 0.747 221 N CB 0.522 38.976 38.487 -0.055 0.000 1.411 221 N HN 0.308 nan 8.380 nan 0.000 0.556 222 I N 1.206 121.752 120.570 -0.039 0.000 7.179 222 I HA -0.295 3.876 4.170 0.002 0.000 0.126 222 I C -0.144 176.008 176.117 0.058 0.000 1.827 222 I CA 0.108 61.421 61.300 0.021 0.000 2.067 222 I CB -0.936 37.028 38.000 -0.060 0.000 3.592 222 I HN 0.489 nan 8.210 nan 0.000 0.178 223 L N 5.882 127.106 121.223 0.002 0.000 2.578 223 L HA 0.209 4.550 4.340 0.002 0.000 0.279 223 L C 0.838 177.774 176.870 0.110 0.000 1.227 223 L CA 0.971 55.727 54.840 -0.139 0.000 0.900 223 L CB 0.171 42.057 42.059 -0.288 0.000 1.144 223 L HN 0.567 nan 8.230 nan 0.000 0.496 224 R N 2.429 123.004 120.500 0.125 0.000 2.716 224 R HA 0.714 5.055 4.340 0.002 0.000 0.271 224 R C -0.997 175.384 176.300 0.135 0.000 1.028 224 R CA -0.680 55.539 56.100 0.198 0.000 0.883 224 R CB 1.392 31.821 30.300 0.215 0.000 1.250 224 R HN 0.567 nan 8.270 nan 0.000 0.465 225 T N -1.317 113.255 114.554 0.031 0.000 2.591 225 T HA 0.177 4.529 4.350 0.002 0.000 0.274 225 T C 0.528 175.157 174.700 -0.118 0.000 0.945 225 T CA -0.375 61.622 62.100 -0.171 0.000 1.087 225 T CB 1.512 70.066 68.868 -0.524 0.000 1.416 225 T HN 0.657 nan 8.240 nan 0.000 0.514 226 Q N 0.108 119.785 119.800 -0.205 0.000 2.061 226 Q HA -0.079 4.263 4.340 0.002 0.000 0.204 226 Q C -0.071 175.855 176.000 -0.123 0.000 0.984 226 Q CA 1.693 57.396 55.803 -0.167 0.000 0.846 226 Q CB -0.003 28.599 28.738 -0.226 0.000 0.902 226 Q HN 0.640 nan 8.270 nan 0.000 0.421 227 E N -0.665 119.443 120.200 -0.154 0.000 3.181 227 E HA -0.148 4.203 4.350 0.002 0.000 0.293 227 E C -0.517 175.881 176.600 -0.336 0.000 0.936 227 E CA 1.107 57.459 56.400 -0.080 0.000 0.975 227 E CB -2.156 27.658 29.700 0.190 0.000 1.496 227 E HN 0.465 nan 8.360 nan 0.000 0.429 228 S N -1.471 113.812 115.700 -0.696 0.000 2.636 228 S HA 0.469 4.940 4.470 0.002 0.000 0.268 228 S C -0.313 173.805 174.600 -0.803 0.000 1.159 228 S CA -0.607 57.066 58.200 -0.879 0.000 0.815 228 S CB 2.098 65.244 63.200 -0.090 0.000 1.130 228 S HN 0.238 nan 8.310 nan 0.000 0.471 229 E N 0.060 119.999 120.200 -0.435 0.000 2.415 229 E HA 0.387 4.738 4.350 0.002 0.000 0.262 229 E C 0.435 176.969 176.600 -0.110 0.000 1.038 229 E CA -0.746 55.542 56.400 -0.187 0.000 0.921 229 E CB 0.067 29.786 29.700 0.032 0.000 0.950 229 E HN 0.823 nan 8.360 nan 0.000 0.438 230 c N 1.634 120.191 118.600 -0.072 0.000 2.411 230 c HA 0.763 5.335 4.570 0.002 0.000 0.358 230 c C 0.122 174.236 174.090 0.041 0.000 1.349 230 c CA -0.967 55.347 56.329 -0.026 0.000 2.326 230 c CB 0.167 42.672 42.510 -0.009 0.000 2.166 230 c HN 0.595 nan 8.230 nan 0.000 0.609 231 V N -0.135 119.809 119.914 0.051 0.000 2.709 231 V HA 0.527 4.648 4.120 0.002 0.000 0.308 231 V C -0.254 175.904 176.094 0.107 0.000 1.062 231 V CA -0.199 62.145 62.300 0.074 0.000 0.901 231 V CB 1.292 33.132 31.823 0.029 0.000 1.003 231 V HN 1.192 nan 8.190 nan 0.000 0.425 232 c N 3.261 121.947 118.600 0.143 0.000 2.529 232 c HA 0.705 5.277 4.570 0.002 0.000 0.329 232 c C -0.312 173.892 174.090 0.191 0.000 1.194 232 c CA -0.557 55.871 56.329 0.165 0.000 1.779 232 c CB 1.110 43.739 42.510 0.198 0.000 2.322 232 c HN 1.004 nan 8.230 nan 0.000 0.500 233 H N 2.362 121.467 119.070 0.060 0.000 3.018 233 H HA 0.198 4.756 4.556 0.003 0.000 0.334 233 H C -0.058 175.283 175.328 0.022 0.000 0.983 233 H CA 0.028 56.110 56.048 0.057 0.000 1.363 233 H CB 0.796 30.590 29.762 0.053 0.000 1.668 233 H HN 0.879 nan 8.280 nan 0.000 0.513 234 N N 3.396 121.877 118.700 -0.365 0.000 2.727 234 N HA -0.218 4.523 4.740 0.002 0.000 0.249 234 N C 1.049 176.300 175.510 -0.431 0.000 1.048 234 N CA 2.174 55.074 53.050 -0.250 0.000 0.714 234 N CB -1.265 37.061 38.487 -0.267 0.000 0.959 234 N HN 1.153 nan 8.380 nan 0.000 0.544 235 G N -2.964 105.452 108.800 -0.639 0.000 2.225 235 G HA2 -0.291 3.671 3.960 0.002 0.000 0.254 235 G HA3 -0.291 3.671 3.960 0.002 0.000 0.254 235 G C 0.045 174.694 174.900 -0.418 0.000 0.988 235 G CA 0.297 44.696 45.100 -1.167 0.000 0.625 235 G HN 0.820 nan 8.290 nan 0.000 0.527 236 V N 1.330 121.142 119.914 -0.169 0.000 2.385 236 V HA 0.454 4.576 4.120 0.002 0.000 0.269 236 V C 0.538 176.702 176.094 0.115 0.000 1.043 236 V CA -0.226 62.084 62.300 0.018 0.000 0.906 236 V CB 1.250 33.122 31.823 0.081 0.000 0.995 236 V HN 0.449 nan 8.190 nan 0.000 0.467 237 c N 7.689 126.388 118.600 0.166 0.000 2.301 237 c HA 0.435 5.006 4.570 0.002 0.000 0.313 237 c C -2.336 171.881 174.090 0.212 0.000 1.121 237 c CA -1.638 54.804 56.329 0.189 0.000 1.507 237 c CB 0.259 42.889 42.510 0.201 0.000 1.975 237 c HN 0.612 nan 8.230 nan 0.000 0.425 238 P HA 0.366 nan 4.420 nan 0.000 0.271 238 P C -0.601 176.697 177.300 -0.004 0.000 1.216 238 P CA 0.116 63.165 63.100 -0.085 0.000 0.776 238 P CB 0.771 32.364 31.700 -0.179 0.000 0.881 239 V N 3.574 123.500 119.914 0.020 0.000 2.760 239 V HA 0.284 4.405 4.120 0.002 0.000 0.309 239 V C -0.239 175.852 176.094 -0.005 0.000 1.077 239 V CA -0.745 61.574 62.300 0.031 0.000 0.910 239 V CB 2.548 34.481 31.823 0.183 0.000 1.008 239 V HN 0.184 nan 8.190 nan 0.000 0.424 240 V N 4.993 124.824 119.914 -0.138 0.000 2.394 240 V HA 0.586 4.707 4.120 0.002 0.000 0.282 240 V C -0.617 175.413 176.094 -0.107 0.000 1.031 240 V CA -0.287 61.983 62.300 -0.049 0.000 0.881 240 V CB 1.174 32.950 31.823 -0.078 0.000 0.982 240 V HN 0.666 nan 8.190 nan 0.000 0.451 241 F N 1.521 121.562 119.950 0.151 0.000 2.579 241 F HA 0.752 5.280 4.527 0.002 0.000 0.324 241 F C 0.446 176.382 175.800 0.225 0.000 1.058 241 F CA -0.580 57.541 58.000 0.201 0.000 0.944 241 F CB 2.598 41.824 39.000 0.377 0.000 1.245 241 F HN 0.321 nan 8.300 nan 0.000 0.477 242 T N 0.581 115.342 114.554 0.346 0.000 2.912 242 T HA 0.391 4.742 4.350 0.002 0.000 0.299 242 T C -1.997 172.737 174.700 0.056 0.000 1.052 242 T CA -0.696 61.532 62.100 0.213 0.000 0.996 242 T CB 2.013 70.925 68.868 0.072 0.000 1.070 242 T HN 0.453 nan 8.240 nan 0.000 0.465 243 D N 0.375 120.771 120.400 -0.006 0.000 2.964 243 D HA 0.661 5.303 4.640 0.002 0.000 0.234 243 D C 0.010 176.259 176.300 -0.085 0.000 1.223 243 D CA 0.479 54.325 54.000 -0.257 0.000 0.889 243 D CB 1.772 42.009 40.800 -0.939 0.000 1.609 243 D HN 0.990 nan 8.370 nan 0.000 0.523 244 G N 1.172 109.931 108.800 -0.068 0.000 2.331 244 G HA2 0.166 4.127 3.960 0.002 0.000 0.402 244 G HA3 0.166 4.127 3.960 0.002 0.000 0.402 244 G C -0.667 174.235 174.900 0.004 0.000 1.275 244 G CA -0.249 44.840 45.100 -0.020 0.000 1.003 244 G HN 0.556 nan 8.290 nan 0.000 0.500 245 S N -0.413 115.287 115.700 -0.000 0.000 2.563 245 S HA 0.459 4.930 4.470 0.002 0.000 0.284 245 S C 1.617 176.272 174.600 0.092 0.000 1.331 245 S CA 1.036 59.232 58.200 -0.006 0.000 1.047 245 S CB 0.833 63.980 63.200 -0.089 0.000 0.859 245 S HN 2.120 nan 8.310 nan 0.000 0.514 246 A N 2.987 125.841 122.820 0.056 0.000 2.238 246 A HA 0.209 4.530 4.320 0.002 0.000 0.210 246 A C 1.382 178.912 177.584 -0.090 0.000 1.179 246 A CA 0.776 52.874 52.037 0.102 0.000 0.827 246 A CB -0.201 18.843 19.000 0.073 0.000 0.856 246 A HN 0.991 nan 8.150 nan 0.000 0.488 247 T N -3.703 110.761 114.554 -0.150 0.000 3.415 247 T HA 0.563 4.914 4.350 0.002 0.000 0.282 247 T C 0.246 174.610 174.700 -0.560 0.000 1.007 247 T CA 0.277 62.252 62.100 -0.209 0.000 0.958 247 T CB 0.097 68.922 68.868 -0.072 0.000 1.171 247 T HN 1.072 nan 8.240 nan 0.000 0.500 248 G N 1.252 109.494 108.800 -0.930 0.000 2.340 248 G HA2 0.535 4.496 3.960 0.002 0.000 0.299 248 G HA3 0.535 4.496 3.960 0.002 0.000 0.299 248 G C -3.332 170.976 174.900 -0.986 0.000 1.291 248 G CA -1.043 43.070 45.100 -1.644 0.000 0.841 248 G HN 0.028 nan 8.290 nan 0.000 0.500 249 P HA 0.428 nan 4.420 nan 0.000 0.265 249 P C -0.077 177.185 177.300 -0.064 0.000 1.187 249 P CA 0.715 63.673 63.100 -0.235 0.000 0.766 249 P CB 1.181 32.797 31.700 -0.141 0.000 0.820 250 A N 2.480 125.318 122.820 0.030 0.000 2.564 250 A HA 0.540 4.862 4.320 0.002 0.000 0.288 250 A C -1.083 176.543 177.584 0.071 0.000 1.164 250 A CA -0.637 51.416 52.037 0.027 0.000 0.712 250 A CB 1.220 20.210 19.000 -0.015 0.000 1.303 250 A HN 0.482 nan 8.150 nan 0.000 0.418 251 E N 1.019 121.307 120.200 0.147 0.000 2.070 251 E HA 0.400 4.751 4.350 0.002 0.000 0.261 251 E C -1.086 175.729 176.600 0.358 0.000 0.926 251 E CA -0.259 56.296 56.400 0.257 0.000 0.760 251 E CB 1.345 31.281 29.700 0.393 0.000 1.133 251 E HN 0.469 nan 8.360 nan 0.000 0.420 252 T N 3.305 117.983 114.554 0.207 0.000 2.799 252 T HA 0.388 4.739 4.350 0.002 0.000 0.286 252 T C 0.012 174.806 174.700 0.156 0.000 0.973 252 T CA -0.491 61.729 62.100 0.200 0.000 1.035 252 T CB 0.771 69.687 68.868 0.080 0.000 0.932 252 T HN 0.240 nan 8.240 nan 0.000 0.469 253 R N 2.225 122.841 120.500 0.194 0.000 2.750 253 R HA 0.571 4.912 4.340 0.002 0.000 0.281 253 R C -0.809 175.575 176.300 0.141 0.000 0.972 253 R CA -0.950 55.182 56.100 0.052 0.000 0.912 253 R CB 1.905 31.999 30.300 -0.343 0.000 1.187 253 R HN 0.466 nan 8.270 nan 0.000 0.464 254 I N 3.287 123.850 120.570 -0.012 0.000 2.330 254 I HA 0.268 4.439 4.170 0.002 0.000 0.289 254 I C -0.647 175.337 176.117 -0.222 0.000 1.001 254 I CA -0.552 60.667 61.300 -0.135 0.000 1.193 254 I CB 0.792 38.563 38.000 -0.382 0.000 1.345 254 I HN 0.495 nan 8.210 nan 0.000 0.461 255 Y N 5.346 125.523 120.300 -0.206 0.000 2.334 255 Y HA 0.348 4.899 4.550 0.002 0.000 0.328 255 Y C -0.491 175.041 175.900 -0.614 0.000 1.130 255 Y CA -0.394 57.505 58.100 -0.336 0.000 1.163 255 Y CB 1.594 39.808 38.460 -0.410 0.000 1.207 255 Y HN 0.342 nan 8.280 nan 0.000 0.471 256 Y N 3.653 123.828 120.300 -0.209 0.000 2.402 256 Y HA 0.363 4.915 4.550 0.002 0.000 0.332 256 Y C -0.918 174.866 175.900 -0.193 0.000 0.960 256 Y CA -0.928 57.098 58.100 -0.123 0.000 1.228 256 Y CB 0.307 38.720 38.460 -0.079 0.000 1.120 256 Y HN 0.417 nan 8.280 nan 0.000 0.491 257 F N 2.398 122.463 119.950 0.193 0.000 2.399 257 F HA 0.580 5.109 4.527 0.002 0.000 0.328 257 F C 0.118 175.934 175.800 0.027 0.000 1.084 257 F CA -0.974 57.096 58.000 0.116 0.000 1.053 257 F CB 1.590 40.649 39.000 0.099 0.000 1.209 257 F HN 0.176 nan 8.300 nan 0.000 0.502 258 K N 1.569 122.059 120.400 0.150 0.000 2.615 258 K HA 0.239 4.561 4.320 0.002 0.000 0.249 258 K C -0.834 175.662 176.600 -0.172 0.000 0.977 258 K CA -0.393 55.867 56.287 -0.045 0.000 0.833 258 K CB 0.867 33.323 32.500 -0.073 0.000 1.208 258 K HN 0.757 nan 8.250 nan 0.000 0.443 259 E N 2.480 122.401 120.200 -0.465 0.000 2.476 259 E HA -0.262 4.089 4.350 0.002 0.000 0.251 259 E C 0.479 176.566 176.600 -0.855 0.000 1.130 259 E CA 0.759 56.491 56.400 -1.114 0.000 0.736 259 E CB -1.416 28.030 29.700 -0.423 0.000 1.298 259 E HN 1.163 nan 8.360 nan 0.000 0.400 260 G N -0.268 108.236 108.800 -0.493 0.000 2.184 260 G HA2 -0.379 3.583 3.960 0.002 0.000 0.264 260 G HA3 -0.379 3.583 3.960 0.002 0.000 0.264 260 G C 0.209 175.150 174.900 0.067 0.000 0.975 260 G CA 1.014 46.037 45.100 -0.127 0.000 0.642 260 G HN 0.265 nan 8.290 nan 0.000 0.536 261 K N -0.219 120.242 120.400 0.101 0.000 2.118 261 K HA 0.644 4.965 4.320 0.002 0.000 0.254 261 K C 0.222 176.984 176.600 0.270 0.000 0.961 261 K CA -0.981 55.407 56.287 0.167 0.000 0.876 261 K CB 1.752 34.292 32.500 0.067 0.000 1.077 261 K HN 0.166 nan 8.250 nan 0.000 0.440 262 I N 3.611 124.313 120.570 0.220 0.000 2.379 262 I HA -0.024 4.147 4.170 0.002 0.000 0.290 262 I C 1.304 177.459 176.117 0.064 0.000 1.063 262 I CA -0.016 61.351 61.300 0.113 0.000 1.351 262 I CB 0.407 38.506 38.000 0.166 0.000 1.410 262 I HN 0.473 nan 8.210 nan 0.000 0.505 263 L N 5.652 126.894 121.223 0.032 0.000 2.168 263 L HA 0.165 4.506 4.340 0.002 0.000 0.203 263 L C 0.901 177.756 176.870 -0.025 0.000 1.078 263 L CA 0.867 55.712 54.840 0.008 0.000 0.780 263 L CB -0.126 41.936 42.059 0.004 0.000 0.939 263 L HN 0.589 nan 8.230 nan 0.000 0.451 264 K N -0.526 119.869 120.400 -0.007 0.000 2.642 264 K HA 0.234 4.555 4.320 0.002 0.000 0.290 264 K C -2.234 174.364 176.600 -0.002 0.000 1.006 264 K CA -0.810 55.437 56.287 -0.067 0.000 0.869 264 K CB 1.856 34.272 32.500 -0.140 0.000 1.499 264 K HN 0.085 nan 8.250 nan 0.000 0.403 265 W N 2.015 123.138 121.300 -0.295 0.000 3.107 265 W HA 0.599 5.261 4.660 0.002 0.000 0.331 265 W C -1.688 174.643 176.519 -0.314 0.000 1.204 265 W CA -0.664 56.349 57.345 -0.552 0.000 1.184 265 W CB 1.011 29.613 29.460 -1.430 0.000 1.421 265 W HN 0.756 nan 8.180 nan 0.000 0.544 266 E N 1.722 121.962 120.200 0.066 0.000 2.366 266 E HA 0.524 4.875 4.350 0.002 0.000 0.278 266 E C -2.938 173.792 176.600 0.216 0.000 0.923 266 E CA -2.162 54.233 56.400 -0.009 0.000 0.761 266 E CB 2.895 32.625 29.700 0.050 0.000 1.231 266 E HN 0.000 nan 8.360 nan 0.000 0.443 267 P HA 0.050 nan 4.420 nan 0.000 0.274 267 P C -0.066 177.356 177.300 0.203 0.000 1.231 267 P CA -0.655 62.569 63.100 0.207 0.000 0.790 267 P CB 0.654 32.453 31.700 0.164 0.000 0.951 268 L N 1.848 123.167 121.223 0.160 0.000 2.559 268 L HA 0.298 4.640 4.340 0.002 0.000 0.282 268 L C -0.038 177.001 176.870 0.281 0.000 1.232 268 L CA 0.731 55.706 54.840 0.226 0.000 0.885 268 L CB -0.626 41.510 42.059 0.128 0.000 1.131 268 L HN 0.596 nan 8.230 nan 0.000 0.498 269 A N 3.092 126.156 122.820 0.407 0.000 2.437 269 A HA 0.978 5.300 4.320 0.002 0.000 0.288 269 A C 0.234 177.854 177.584 0.059 0.000 1.201 269 A CA -0.098 51.996 52.037 0.095 0.000 0.795 269 A CB 0.706 19.650 19.000 -0.092 0.000 1.359 269 A HN 1.891 nan 8.150 nan 0.000 0.435 270 G N -1.288 107.516 108.800 0.006 0.000 2.548 270 G HA2 0.148 4.110 3.960 0.002 0.000 0.208 270 G HA3 0.148 4.110 3.960 0.002 0.000 0.208 270 G C 0.531 175.462 174.900 0.052 0.000 1.308 270 G CA 0.723 45.832 45.100 0.014 0.000 0.924 270 G HN 2.141 nan 8.290 nan 0.000 0.540 271 T N -1.458 113.132 114.554 0.060 0.000 3.069 271 T HA 0.651 5.002 4.350 0.002 0.000 0.252 271 T C 1.195 175.986 174.700 0.152 0.000 1.053 271 T CA 1.500 63.667 62.100 0.112 0.000 0.964 271 T CB 0.286 69.233 68.868 0.132 0.000 1.005 271 T HN 2.171 nan 8.240 nan 0.000 0.532 272 A N 1.902 124.726 122.820 0.007 0.000 2.488 272 A HA 0.434 4.755 4.320 0.002 0.000 0.249 272 A C 1.254 178.909 177.584 0.119 0.000 1.083 272 A CA -0.487 51.459 52.037 -0.152 0.000 0.768 272 A CB 0.382 19.220 19.000 -0.271 0.000 1.017 272 A HN 0.176 nan 8.150 nan 0.000 0.496 273 K N 0.830 121.408 120.400 0.298 0.000 2.356 273 K HA 0.078 4.400 4.320 0.002 0.000 0.195 273 K C 0.248 177.133 176.600 0.474 0.000 1.037 273 K CA 0.766 57.269 56.287 0.360 0.000 1.014 273 K CB 0.152 32.847 32.500 0.325 0.000 0.815 273 K HN 0.827 nan 8.250 nan 0.000 0.507 274 H N -0.290 118.954 119.070 0.290 0.000 3.086 274 H HA 0.278 4.835 4.556 0.002 0.000 0.353 274 H C -1.548 173.877 175.328 0.162 0.000 1.134 274 H CA -0.553 55.663 56.048 0.279 0.000 1.248 274 H CB 1.284 31.303 29.762 0.429 0.000 1.878 274 H HN -0.211 nan 8.280 nan 0.000 0.527 275 I N 3.826 124.305 120.570 -0.150 0.000 2.498 275 I HA 0.323 4.494 4.170 0.002 0.000 0.290 275 I C -0.307 175.791 176.117 -0.032 0.000 1.032 275 I CA -0.571 60.710 61.300 -0.033 0.000 1.073 275 I CB 1.910 39.882 38.000 -0.046 0.000 1.251 275 I HN 0.560 nan 8.210 nan 0.000 0.426 276 E N 4.034 124.271 120.200 0.062 0.000 2.383 276 E HA 0.291 4.643 4.350 0.002 0.000 0.275 276 E C -0.825 175.785 176.600 0.016 0.000 0.918 276 E CA -0.730 55.710 56.400 0.067 0.000 0.764 276 E CB 1.946 31.730 29.700 0.140 0.000 1.252 276 E HN 0.465 nan 8.360 nan 0.000 0.449 277 E N 0.291 120.490 120.200 -0.002 0.000 2.160 277 E HA -0.210 4.141 4.350 0.002 0.000 0.180 277 E C -0.631 175.933 176.600 -0.060 0.000 1.452 277 E CA 0.255 56.629 56.400 -0.043 0.000 0.683 277 E CB -1.375 28.271 29.700 -0.090 0.000 1.072 277 E HN 0.355 nan 8.360 nan 0.000 0.332 278 c N 1.441 120.004 118.600 -0.062 0.000 2.637 278 c HA 0.213 4.784 4.570 0.002 0.000 0.418 278 c C 1.119 175.176 174.090 -0.055 0.000 1.319 278 c CA -0.363 55.931 56.329 -0.058 0.000 1.949 278 c CB 0.668 43.136 42.510 -0.070 0.000 2.639 278 c HN 0.406 nan 8.230 nan 0.000 0.594 279 S N 1.777 117.466 115.700 -0.019 0.000 2.438 279 S HA 0.496 4.967 4.470 0.002 0.000 0.316 279 S C -0.331 174.281 174.600 0.020 0.000 1.084 279 S CA -0.453 57.756 58.200 0.016 0.000 1.107 279 S CB 0.451 63.699 63.200 0.080 0.000 0.981 279 S HN 0.852 nan 8.310 nan 0.000 0.466 280 c N 3.107 121.713 118.600 0.010 0.000 2.719 280 c HA 0.922 5.494 4.570 0.002 0.000 0.327 280 c C -0.716 173.419 174.090 0.074 0.000 1.238 280 c CA -0.992 55.325 56.329 -0.019 0.000 1.727 280 c CB 0.508 42.978 42.510 -0.067 0.000 2.256 280 c HN 0.955 nan 8.230 nan 0.000 0.489 281 Y N -1.056 119.218 120.300 -0.044 0.000 2.609 281 Y HA 0.790 5.341 4.550 0.002 0.000 0.336 281 Y C -0.407 175.499 175.900 0.009 0.000 1.129 281 Y CA -0.879 57.216 58.100 -0.008 0.000 1.040 281 Y CB 0.994 39.475 38.460 0.036 0.000 1.310 281 Y HN 0.884 nan 8.280 nan 0.000 0.460 282 G N 1.007 109.849 108.800 0.071 0.000 2.524 282 G HA2 0.668 4.630 3.960 0.002 0.000 0.310 282 G HA3 0.668 4.630 3.960 0.002 0.000 0.310 282 G C -1.902 173.110 174.900 0.187 0.000 1.279 282 G CA -1.052 44.052 45.100 0.007 0.000 0.974 282 G HN 0.964 nan 8.290 nan 0.000 0.484 283 E N -0.126 120.196 120.200 0.202 0.000 2.378 283 E HA 0.489 4.840 4.350 0.002 0.000 0.283 283 E C -0.124 176.581 176.600 0.174 0.000 0.979 283 E CA -1.141 55.459 56.400 0.332 0.000 0.795 283 E CB 0.937 30.870 29.700 0.388 0.000 1.221 283 E HN 0.527 nan 8.360 nan 0.000 0.428 284 R N 2.049 122.640 120.500 0.152 0.000 3.225 284 R HA -0.140 4.202 4.340 0.002 0.000 0.245 284 R C 0.122 176.420 176.300 -0.003 0.000 0.928 284 R CA 0.710 56.849 56.100 0.065 0.000 0.632 284 R CB -2.242 28.088 30.300 0.050 0.000 1.038 284 R HN 1.562 nan 8.270 nan 0.000 0.461 285 A N -0.403 122.376 122.820 -0.069 0.000 2.832 285 A HA -0.276 4.046 4.320 0.002 0.000 0.280 285 A C 0.264 177.705 177.584 -0.239 0.000 1.464 285 A CA 1.953 53.788 52.037 -0.337 0.000 0.804 285 A CB -0.898 17.915 19.000 -0.311 0.000 1.020 285 A HN 0.721 nan 8.150 nan 0.000 0.563 286 E N -0.988 119.139 120.200 -0.122 0.000 2.308 286 E HA 0.716 5.068 4.350 0.002 0.000 0.275 286 E C -0.889 175.649 176.600 -0.104 0.000 0.890 286 E CA -0.854 55.493 56.400 -0.089 0.000 0.754 286 E CB 1.293 30.963 29.700 -0.050 0.000 1.207 286 E HN 0.474 nan 8.360 nan 0.000 0.426 287 I N 2.907 123.410 120.570 -0.113 0.000 2.378 287 I HA 0.305 4.477 4.170 0.002 0.000 0.291 287 I C -0.507 175.461 176.117 -0.247 0.000 0.992 287 I CA -0.476 60.718 61.300 -0.178 0.000 1.154 287 I CB 2.154 40.097 38.000 -0.094 0.000 1.315 287 I HN 0.432 nan 8.210 nan 0.000 0.448 288 T N 4.987 119.245 114.554 -0.494 0.000 2.779 288 T HA 0.421 4.773 4.350 0.002 0.000 0.280 288 T C -0.756 173.729 174.700 -0.357 0.000 0.987 288 T CA -0.325 61.510 62.100 -0.440 0.000 0.966 288 T CB 0.825 69.335 68.868 -0.597 0.000 0.933 288 T HN 0.508 nan 8.240 nan 0.000 0.442 289 c N 3.024 121.524 118.600 -0.166 0.000 2.408 289 c HA 0.706 5.278 4.570 0.002 0.000 0.321 289 c C 0.527 174.588 174.090 -0.048 0.000 1.245 289 c CA -0.824 55.447 56.329 -0.096 0.000 1.523 289 c CB 1.138 43.596 42.510 -0.087 0.000 2.178 289 c HN 0.857 nan 8.230 nan 0.000 0.488 290 T N 2.412 116.959 114.554 -0.011 0.000 2.758 290 T HA 0.541 4.892 4.350 0.002 0.000 0.285 290 T C -0.018 174.675 174.700 -0.012 0.000 0.981 290 T CA -0.222 61.875 62.100 -0.006 0.000 0.965 290 T CB 0.496 69.371 68.868 0.013 0.000 0.927 290 T HN 0.822 nan 8.240 nan 0.000 0.448 291 c N 1.917 120.502 118.600 -0.024 0.000 2.857 291 c HA 0.759 5.331 4.570 0.002 0.000 0.397 291 c C 0.259 174.352 174.090 0.005 0.000 1.558 291 c CA -1.212 55.106 56.329 -0.019 0.000 1.694 291 c CB 1.156 43.649 42.510 -0.027 0.000 2.120 291 c HN 0.918 nan 8.230 nan 0.000 0.475 292 R N 1.219 121.736 120.500 0.030 0.000 2.337 292 R HA 0.333 4.675 4.340 0.002 0.000 0.319 292 R C -1.428 174.967 176.300 0.159 0.000 0.954 292 R CA -0.030 56.111 56.100 0.068 0.000 0.840 292 R CB 0.660 30.977 30.300 0.029 0.000 1.164 292 R HN 0.827 nan 8.270 nan 0.000 0.472 293 D N 3.603 124.121 120.400 0.195 0.000 2.422 293 D HA 0.000 4.642 4.640 0.002 0.000 0.227 293 D C 0.172 176.605 176.300 0.221 0.000 1.190 293 D CA 0.056 54.236 54.000 0.300 0.000 0.905 293 D CB 0.559 41.576 40.800 0.361 0.000 1.034 293 D HN 0.685 nan 8.370 nan 0.000 0.507 294 N N 3.114 121.938 118.700 0.206 0.000 2.396 294 N HA -0.126 4.616 4.740 0.002 0.000 0.180 294 N C 1.044 176.565 175.510 0.018 0.000 1.028 294 N CA 0.325 53.419 53.050 0.075 0.000 0.893 294 N CB 0.109 38.642 38.487 0.077 0.000 0.967 294 N HN 0.505 nan 8.380 nan 0.000 0.440 295 W N 1.620 122.717 121.300 -0.338 0.000 2.487 295 W HA -0.019 4.642 4.660 0.002 0.000 0.320 295 W C 1.644 178.108 176.519 -0.091 0.000 1.149 295 W CA 1.557 58.743 57.345 -0.265 0.000 1.342 295 W CB -0.520 28.741 29.460 -0.333 0.000 1.200 295 W HN 0.004 nan 8.180 nan 0.000 0.464 296 Q N -0.998 118.693 119.800 -0.181 0.000 2.280 296 Q HA 0.257 4.599 4.340 0.002 0.000 0.244 296 Q C 0.707 176.611 176.000 -0.160 0.000 0.847 296 Q CA 0.336 55.948 55.803 -0.318 0.000 0.945 296 Q CB 0.981 29.313 28.738 -0.678 0.000 1.115 296 Q HN 0.149 nan 8.270 nan 0.000 0.513 297 G N -0.165 108.608 108.800 -0.044 0.000 2.332 297 G HA2 0.310 4.272 3.960 0.002 0.000 0.310 297 G HA3 0.310 4.272 3.960 0.002 0.000 0.310 297 G C 0.013 174.952 174.900 0.066 0.000 1.123 297 G CA -0.338 44.759 45.100 -0.006 0.000 0.873 297 G HN -0.016 nan 8.290 nan 0.000 0.460 298 S N 0.912 116.657 115.700 0.075 0.000 2.524 298 S HA 0.041 4.513 4.470 0.002 0.000 0.215 298 S C 0.957 175.601 174.600 0.072 0.000 0.986 298 S CA -0.446 57.805 58.200 0.085 0.000 0.911 298 S CB -0.109 63.150 63.200 0.098 0.000 0.805 298 S HN 0.828 nan 8.310 nan 0.000 0.501 299 N N 1.808 120.565 118.700 0.095 0.000 2.495 299 N HA 0.246 4.988 4.740 0.002 0.000 0.280 299 N C -0.553 175.087 175.510 0.217 0.000 1.168 299 N CA -0.458 52.653 53.050 0.101 0.000 0.978 299 N CB 0.530 39.069 38.487 0.087 0.000 1.191 299 N HN 0.017 nan 8.380 nan 0.000 0.497 300 R N 0.041 120.646 120.500 0.175 0.000 2.407 300 R HA 0.436 4.777 4.340 0.002 0.000 0.303 300 R C -2.280 174.086 176.300 0.109 0.000 0.981 300 R CA -1.664 54.523 56.100 0.144 0.000 0.905 300 R CB 1.122 31.444 30.300 0.037 0.000 1.099 300 R HN 0.490 nan 8.270 nan 0.000 0.459 301 P HA 0.082 nan 4.420 nan 0.000 0.272 301 P C -0.788 176.410 177.300 -0.170 0.000 1.223 301 P CA -0.255 62.607 63.100 -0.396 0.000 0.784 301 P CB 0.754 32.194 31.700 -0.432 0.000 0.923 302 V N 3.608 123.423 119.914 -0.165 0.000 2.577 302 V HA 0.405 4.526 4.120 0.002 0.000 0.303 302 V C 0.128 176.184 176.094 -0.062 0.000 1.042 302 V CA -0.448 61.807 62.300 -0.076 0.000 0.872 302 V CB 1.677 33.481 31.823 -0.030 0.000 0.998 302 V HN 0.380 nan 8.190 nan 0.000 0.423 303 I N 4.781 125.324 120.570 -0.045 0.000 2.378 303 I HA 0.560 4.731 4.170 0.002 0.000 0.291 303 I C 0.065 176.174 176.117 -0.013 0.000 0.992 303 I CA -0.517 60.779 61.300 -0.008 0.000 1.154 303 I CB 1.634 39.618 38.000 -0.026 0.000 1.315 303 I HN 0.449 nan 8.210 nan 0.000 0.448 304 R N 6.721 127.236 120.500 0.025 0.000 2.393 304 R HA 0.663 5.004 4.340 0.002 0.000 0.315 304 R C -1.085 175.248 176.300 0.055 0.000 0.952 304 R CA -0.625 55.476 56.100 0.002 0.000 0.842 304 R CB 1.916 32.212 30.300 -0.007 0.000 1.163 304 R HN 0.537 nan 8.270 nan 0.000 0.450 305 I N 1.591 122.181 120.570 0.033 0.000 2.441 305 I HA 0.173 4.344 4.170 0.002 0.000 0.295 305 I C -0.361 175.792 176.117 0.060 0.000 0.994 305 I CA -0.723 60.636 61.300 0.097 0.000 1.144 305 I CB 1.933 39.986 38.000 0.088 0.000 1.314 305 I HN 0.410 nan 8.210 nan 0.000 0.445 306 D N 8.549 128.996 120.400 0.078 0.000 2.412 306 D HA 0.229 4.870 4.640 0.002 0.000 0.224 306 D C -1.796 174.533 176.300 0.050 0.000 1.093 306 D CA -2.253 51.759 54.000 0.020 0.000 0.850 306 D CB 1.644 42.440 40.800 -0.007 0.000 1.046 306 D HN 0.226 nan 8.370 nan 0.000 0.507 307 P HA -0.032 nan 4.420 nan 0.000 0.245 307 P C 1.097 178.442 177.300 0.075 0.000 1.212 307 P CA 0.105 63.279 63.100 0.123 0.000 0.774 307 P CB 0.833 32.622 31.700 0.148 0.000 0.999 308 V N 0.680 120.611 119.914 0.028 0.000 2.436 308 V HA 0.044 4.166 4.120 0.002 0.000 0.240 308 V C 2.709 178.773 176.094 -0.050 0.000 1.040 308 V CA 1.799 64.117 62.300 0.029 0.000 1.052 308 V CB -1.382 30.473 31.823 0.053 0.000 0.707 308 V HN 0.043 nan 8.190 nan 0.000 0.469 309 A N -0.880 121.899 122.820 -0.069 0.000 2.066 309 A HA 0.020 4.342 4.320 0.002 0.000 0.218 309 A C 1.347 178.806 177.584 -0.207 0.000 1.157 309 A CA 0.779 52.752 52.037 -0.108 0.000 0.670 309 A CB -0.561 18.391 19.000 -0.079 0.000 0.804 309 A HN 0.549 nan 8.150 nan 0.000 0.453 310 M N 0.301 119.730 119.600 -0.285 0.000 2.399 310 M HA -0.154 4.328 4.480 0.002 0.000 0.191 310 M C -0.054 175.968 176.300 -0.463 0.000 0.732 310 M CA 0.875 55.736 55.300 -0.732 0.000 0.512 310 M CB -2.415 29.556 32.600 -1.049 0.000 1.191 310 M HN 0.663 nan 8.290 nan 0.000 0.894 311 T N -2.562 111.938 114.554 -0.091 0.000 2.883 311 T HA 0.919 5.270 4.350 0.002 0.000 0.296 311 T C -0.634 174.183 174.700 0.195 0.000 1.117 311 T CA -0.785 61.344 62.100 0.048 0.000 1.006 311 T CB 2.894 71.734 68.868 -0.048 0.000 1.191 311 T HN 0.544 nan 8.240 nan 0.000 0.508 312 H N -0.861 118.240 119.070 0.053 0.000 2.990 312 H HA 0.785 5.342 4.556 0.002 0.000 0.336 312 H C -1.294 174.043 175.328 0.015 0.000 1.306 312 H CA -0.722 55.352 56.048 0.044 0.000 1.118 312 H CB 1.410 31.211 29.762 0.065 0.000 1.856 312 H HN 1.021 nan 8.280 nan 0.000 0.538 313 T N -1.024 113.523 114.554 -0.012 0.000 2.883 313 T HA 0.649 5.000 4.350 0.002 0.000 0.296 313 T C -0.493 174.252 174.700 0.074 0.000 1.117 313 T CA -0.544 61.519 62.100 -0.062 0.000 1.006 313 T CB 1.682 70.528 68.868 -0.037 0.000 1.191 313 T HN 0.998 nan 8.240 nan 0.000 0.508 314 S N 0.255 115.976 115.700 0.035 0.000 2.556 314 S HA 0.812 5.284 4.470 0.002 0.000 0.271 314 S C -1.026 173.566 174.600 -0.012 0.000 1.135 314 S CA -0.731 57.484 58.200 0.025 0.000 0.858 314 S CB 2.240 65.462 63.200 0.036 0.000 1.114 314 S HN 1.379 nan 8.310 nan 0.000 0.468 315 Q N 0.473 120.236 119.800 -0.062 0.000 2.819 315 Q HA 0.590 4.931 4.340 0.002 0.000 0.335 315 Q C -1.967 173.943 176.000 -0.150 0.000 0.779 315 Q CA -1.046 54.743 55.803 -0.024 0.000 0.848 315 Q CB 0.491 29.256 28.738 0.045 0.000 1.332 315 Q HN 0.676 nan 8.270 nan 0.000 0.505 316 Y N -0.089 120.230 120.300 0.032 0.000 2.549 316 Y HA 0.551 5.102 4.550 0.003 0.000 0.339 316 Y C -0.063 175.848 175.900 0.017 0.000 1.053 316 Y CA -1.100 57.018 58.100 0.029 0.000 1.105 316 Y CB 1.745 40.224 38.460 0.032 0.000 1.258 316 Y HN 0.464 nan 8.280 nan 0.000 0.478 317 I N 2.051 122.722 120.570 0.168 0.000 2.587 317 I HA -0.147 4.024 4.170 0.002 0.000 0.284 317 I C 0.522 176.690 176.117 0.084 0.000 1.134 317 I CA 0.177 61.530 61.300 0.088 0.000 1.410 317 I CB 0.334 38.360 38.000 0.044 0.000 1.392 317 I HN 0.838 nan 8.210 nan 0.000 0.545 318 c N 3.589 122.223 118.600 0.057 0.000 2.435 318 c HA -0.103 4.468 4.570 0.002 0.000 0.279 318 c C 1.907 175.990 174.090 -0.011 0.000 1.321 318 c CA 0.296 56.646 56.329 0.034 0.000 1.752 318 c CB -0.795 41.730 42.510 0.026 0.000 1.959 318 c HN 0.877 nan 8.230 nan 0.000 0.500 319 S N 1.632 117.316 115.700 -0.026 0.000 2.558 319 S HA 0.006 4.478 4.470 0.002 0.000 0.287 319 S C -0.976 173.557 174.600 -0.110 0.000 1.321 319 S CA -0.514 57.649 58.200 -0.062 0.000 1.048 319 S CB 0.712 63.874 63.200 -0.064 0.000 0.844 319 S HN 0.358 nan 8.310 nan 0.000 0.512 320 P HA 0.071 nan 4.420 nan 0.000 0.245 320 P C -0.096 177.083 177.300 -0.202 0.000 1.212 320 P CA 0.207 63.180 63.100 -0.211 0.000 0.774 320 P CB -0.102 31.498 31.700 -0.168 0.000 0.999 321 V N 2.637 122.462 119.914 -0.148 0.000 2.364 321 V HA 0.038 4.160 4.120 0.002 0.000 0.252 321 V C 0.901 176.910 176.094 -0.142 0.000 1.075 321 V CA -0.082 62.136 62.300 -0.137 0.000 1.033 321 V CB -0.702 31.050 31.823 -0.118 0.000 1.116 321 V HN -0.006 nan 8.190 nan 0.000 0.488 322 L N 4.879 126.008 121.223 -0.157 0.000 2.367 322 L HA 0.317 4.658 4.340 0.002 0.000 0.275 322 L C 1.297 178.104 176.870 -0.105 0.000 1.129 322 L CA 0.084 54.844 54.840 -0.133 0.000 0.839 322 L CB 1.046 43.020 42.059 -0.142 0.000 1.133 322 L HN 0.734 nan 8.230 nan 0.000 0.453 323 T N -3.752 110.751 114.554 -0.085 0.000 3.132 323 T HA 0.144 4.495 4.350 0.002 0.000 0.274 323 T C 0.219 174.880 174.700 -0.065 0.000 1.011 323 T CA -0.531 61.506 62.100 -0.105 0.000 0.899 323 T CB 0.119 68.897 68.868 -0.149 0.000 1.089 323 T HN 0.440 nan 8.240 nan 0.000 0.543 324 D N 1.845 122.233 120.400 -0.020 0.000 2.506 324 D HA 0.386 5.028 4.640 0.002 0.000 0.272 324 D C -0.492 175.819 176.300 0.019 0.000 1.214 324 D CA -0.469 53.538 54.000 0.012 0.000 1.067 324 D CB 1.119 41.944 40.800 0.042 0.000 1.117 324 D HN 0.321 nan 8.370 nan 0.000 0.578 325 N N -0.025 118.703 118.700 0.046 0.000 2.431 325 N HA 0.206 4.948 4.740 0.002 0.000 0.275 325 N C -3.031 172.522 175.510 0.070 0.000 1.091 325 N CA -1.121 51.962 53.050 0.056 0.000 0.922 325 N CB 2.519 41.051 38.487 0.075 0.000 1.666 325 N HN 0.082 nan 8.380 nan 0.000 0.484 326 P HA 0.259 nan 4.420 nan 0.000 0.274 326 P C -0.921 176.404 177.300 0.041 0.000 1.260 326 P CA 0.068 63.198 63.100 0.051 0.000 0.793 326 P CB 0.992 32.721 31.700 0.047 0.000 1.048 327 R N -1.744 118.776 120.500 0.034 0.000 2.716 327 R HA 0.624 4.965 4.340 0.002 0.000 0.271 327 R C -3.035 173.285 176.300 0.033 0.000 1.028 327 R CA -2.018 54.103 56.100 0.035 0.000 0.883 327 R CB 0.358 30.670 30.300 0.019 0.000 1.250 327 R HN 0.162 nan 8.270 nan 0.000 0.465 328 P HA 0.116 nan 4.420 nan 0.000 0.277 328 P C -0.812 176.503 177.300 0.025 0.000 1.271 328 P CA -0.553 62.579 63.100 0.053 0.000 0.795 328 P CB 0.426 32.189 31.700 0.105 0.000 1.101 329 N N 0.490 119.199 118.700 0.016 0.000 2.415 329 N HA 0.033 4.774 4.740 0.002 0.000 0.248 329 N C -0.179 175.307 175.510 -0.040 0.000 1.271 329 N CA 0.250 53.293 53.050 -0.012 0.000 0.913 329 N CB -0.094 38.389 38.487 -0.007 0.000 1.129 329 N HN 0.366 nan 8.380 nan 0.000 0.444 330 D N 1.670 122.026 120.400 -0.073 0.000 2.425 330 D HA 0.142 4.783 4.640 0.002 0.000 0.247 330 D C -1.432 174.800 176.300 -0.114 0.000 1.147 330 D CA -0.414 53.510 54.000 -0.127 0.000 0.879 330 D CB 0.441 41.172 40.800 -0.114 0.000 1.179 330 D HN 0.342 nan 8.370 nan 0.000 0.456 331 P HA 0.165 nan 4.420 nan 0.000 0.306 331 P C 0.549 177.789 177.300 -0.100 0.000 1.309 331 P CA -0.212 62.825 63.100 -0.106 0.000 0.759 331 P CB 0.550 32.170 31.700 -0.134 0.000 1.314 332 T N -4.031 110.487 114.554 -0.060 0.000 3.037 332 T HA 0.225 4.576 4.350 0.002 0.000 0.251 332 T C 0.713 175.380 174.700 -0.055 0.000 1.079 332 T CA 0.088 62.155 62.100 -0.054 0.000 1.067 332 T CB -0.337 68.512 68.868 -0.031 0.000 0.948 332 T HN 0.261 nan 8.240 nan 0.000 0.496 336 K N -0.708 119.727 120.400 0.059 0.000 2.397 336 K HA 0.486 4.807 4.320 0.002 0.000 0.253 336 K C -0.063 176.557 176.600 0.033 0.000 0.932 336 K CA -0.799 55.513 56.287 0.041 0.000 0.795 336 K CB 2.149 34.657 32.500 0.012 0.000 1.159 336 K HN 0.437 nan 8.250 nan 0.000 0.424 337 c N 1.536 120.167 118.600 0.052 0.000 2.507 337 c HA 0.040 4.611 4.570 0.002 0.000 0.280 337 c C 1.094 175.289 174.090 0.175 0.000 1.345 337 c CA 0.266 56.655 56.329 0.101 0.000 1.736 337 c CB -0.689 41.861 42.510 0.067 0.000 2.060 337 c HN 0.864 nan 8.230 nan 0.000 0.498 338 N N -0.053 118.724 118.700 0.128 0.000 2.299 338 N HA 0.188 4.929 4.740 0.002 0.000 0.246 338 N C -1.255 174.338 175.510 0.139 0.000 1.254 338 N CA 0.114 53.273 53.050 0.181 0.000 0.879 338 N CB 0.524 39.071 38.487 0.099 0.000 1.214 338 N HN 0.377 nan 8.380 nan 0.000 0.510 339 D N -0.220 120.134 120.400 -0.075 0.000 2.623 339 D HA 0.195 4.837 4.640 0.002 0.000 0.241 339 D C -2.873 172.928 176.300 -0.832 0.000 1.241 339 D CA -1.301 52.525 54.000 -0.289 0.000 0.788 339 D CB 2.635 43.329 40.800 -0.177 0.000 1.413 339 D HN -0.192 nan 8.370 nan 0.000 0.429 340 P HA 0.036 nan 4.420 nan 0.000 0.267 340 P C -0.647 176.408 177.300 -0.408 0.000 1.205 340 P CA -0.050 62.617 63.100 -0.721 0.000 0.765 340 P CB 0.113 31.577 31.700 -0.392 0.000 0.828 341 Y N 6.908 126.994 120.300 -0.356 0.000 2.480 341 Y HA 0.198 4.750 4.550 0.002 0.000 0.341 341 Y C -1.797 174.002 175.900 -0.168 0.000 1.031 341 Y CA -1.803 56.169 58.100 -0.212 0.000 1.295 341 Y CB 0.394 38.764 38.460 -0.151 0.000 1.162 341 Y HN 0.349 nan 8.280 nan 0.000 0.523 342 P HA 0.370 nan 4.420 nan 0.000 0.277 342 P C 0.190 177.345 177.300 -0.242 0.000 1.271 342 P CA 0.698 63.572 63.100 -0.377 0.000 0.795 342 P CB 1.794 33.260 31.700 -0.391 0.000 1.101 343 G N -0.666 108.051 108.800 -0.138 0.000 2.797 343 G HA2 -0.120 3.841 3.960 0.002 0.000 0.195 343 G HA3 -0.120 3.841 3.960 0.002 0.000 0.195 343 G C -0.036 174.849 174.900 -0.025 0.000 1.026 343 G CA -0.356 44.709 45.100 -0.057 0.000 0.759 343 G HN 0.608 nan 8.290 nan 0.000 0.475 344 N N 1.059 119.746 118.700 -0.020 0.000 2.310 344 N HA 0.478 5.219 4.740 0.002 0.000 0.292 344 N C -1.690 173.815 175.510 -0.007 0.000 1.049 344 N CA -0.555 52.495 53.050 -0.000 0.000 0.849 344 N CB 1.707 40.207 38.487 0.022 0.000 1.532 344 N HN 0.195 nan 8.380 nan 0.000 0.479 345 N N 0.552 119.257 118.700 0.009 0.000 2.335 345 N HA 0.345 5.086 4.740 0.002 0.000 0.304 345 N C -0.424 175.123 175.510 0.061 0.000 1.135 345 N CA -0.410 52.658 53.050 0.031 0.000 0.817 345 N CB 1.107 39.620 38.487 0.043 0.000 1.294 345 N HN 0.536 nan 8.380 nan 0.000 0.497 346 N N 0.040 118.798 118.700 0.097 0.000 2.725 346 N HA -0.236 4.505 4.740 0.002 0.000 0.251 346 N C -1.103 174.441 175.510 0.057 0.000 1.031 346 N CA 0.522 53.620 53.050 0.079 0.000 0.720 346 N CB -0.652 37.878 38.487 0.071 0.000 0.930 346 N HN 0.544 nan 8.380 nan 0.000 0.543 347 N N -0.963 117.774 118.700 0.061 0.000 3.348 347 N HA 0.743 5.484 4.740 0.002 0.000 0.233 347 N C -0.665 174.890 175.510 0.075 0.000 1.440 347 N CA 0.485 53.574 53.050 0.065 0.000 0.887 347 N CB 1.618 40.140 38.487 0.057 0.000 1.410 347 N HN 0.264 nan 8.380 nan 0.000 0.502 348 G N -0.821 108.031 108.800 0.087 0.000 2.317 348 G HA2 0.479 4.440 3.960 0.002 0.000 0.293 348 G HA3 0.479 4.440 3.960 0.002 0.000 0.293 348 G C -2.063 172.900 174.900 0.106 0.000 1.287 348 G CA 0.157 45.309 45.100 0.087 0.000 0.850 348 G HN 0.929 nan 8.290 nan 0.000 0.515 349 V N -0.210 119.747 119.914 0.072 0.000 3.000 349 V HA 0.683 4.805 4.120 0.002 0.000 0.300 349 V C -0.364 175.650 176.094 -0.133 0.000 1.251 349 V CA -0.815 61.524 62.300 0.064 0.000 0.972 349 V CB 1.895 33.818 31.823 0.166 0.000 1.065 349 V HN 1.078 nan 8.190 nan 0.000 0.431 350 K N 3.442 123.500 120.400 -0.571 0.000 2.448 350 K HA 0.590 4.911 4.320 0.002 0.000 0.278 350 K C 0.054 176.550 176.600 -0.172 0.000 1.009 350 K CA 0.894 56.873 56.287 -0.514 0.000 0.995 350 K CB 0.786 32.676 32.500 -1.016 0.000 0.917 350 K HN 1.039 nan 8.250 nan 0.000 0.481 351 G N 2.372 111.143 108.800 -0.048 0.000 2.827 351 G HA2 0.668 4.629 3.960 0.002 0.000 0.296 351 G HA3 0.668 4.629 3.960 0.002 0.000 0.296 351 G C -1.604 173.369 174.900 0.122 0.000 1.362 351 G CA -0.848 44.291 45.100 0.065 0.000 0.809 351 G HN 0.652 nan 8.290 nan 0.000 0.522 352 F N -1.202 118.702 119.950 -0.077 0.000 2.789 352 F HA 0.883 5.411 4.527 0.003 0.000 0.319 352 F C -0.443 175.297 175.800 -0.100 0.000 1.168 352 F CA -0.796 57.141 58.000 -0.105 0.000 0.934 352 F CB 1.613 40.523 39.000 -0.150 0.000 1.375 352 F HN 1.115 nan 8.300 nan 0.000 0.480 353 S N -0.543 115.064 115.700 -0.155 0.000 2.588 353 S HA 0.679 5.151 4.470 0.002 0.000 0.269 353 S C -2.362 172.197 174.600 -0.068 0.000 1.157 353 S CA -0.819 57.263 58.200 -0.197 0.000 0.824 353 S CB 1.540 64.681 63.200 -0.099 0.000 1.126 353 S HN 0.791 nan 8.310 nan 0.000 0.464 354 Y N 0.599 120.989 120.300 0.149 0.000 2.328 354 Y HA 0.576 5.127 4.550 0.002 0.000 0.333 354 Y C -0.573 175.426 175.900 0.165 0.000 0.958 354 Y CA -0.719 57.407 58.100 0.044 0.000 1.167 354 Y CB 1.643 40.106 38.460 0.005 0.000 1.151 354 Y HN 0.568 nan 8.280 nan 0.000 0.470 355 L N 4.324 125.757 121.223 0.350 0.000 2.313 355 L HA 0.392 4.734 4.340 0.002 0.000 0.273 355 L C -0.636 176.388 176.870 0.257 0.000 1.028 355 L CA -0.202 54.791 54.840 0.256 0.000 0.871 355 L CB 0.920 43.099 42.059 0.200 0.000 1.242 355 L HN 0.563 nan 8.230 nan 0.000 0.434 356 D N 2.629 123.154 120.400 0.208 0.000 2.849 356 D HA 0.408 5.049 4.640 0.002 0.000 0.314 356 D C 0.747 177.119 176.300 0.120 0.000 1.210 356 D CA 0.632 54.737 54.000 0.176 0.000 0.756 356 D CB 0.702 41.620 40.800 0.197 0.000 1.222 356 D HN 0.602 nan 8.370 nan 0.000 0.521 357 G N 0.153 109.009 108.800 0.093 0.000 2.591 357 G HA2 -0.369 3.592 3.960 0.002 0.000 0.298 357 G HA3 -0.369 3.592 3.960 0.002 0.000 0.298 357 G C 1.396 176.326 174.900 0.050 0.000 1.195 357 G CA 1.160 46.297 45.100 0.062 0.000 0.989 357 G HN 0.981 nan 8.290 nan 0.000 0.551 358 V N -1.288 118.650 119.914 0.040 0.000 2.759 358 V HA 0.126 4.247 4.120 0.002 0.000 0.256 358 V C 1.646 177.762 176.094 0.037 0.000 1.080 358 V CA 2.601 64.915 62.300 0.022 0.000 1.101 358 V CB -0.489 31.346 31.823 0.020 0.000 0.698 358 V HN 0.737 nan 8.190 nan 0.000 0.477 359 N N 1.263 120.013 118.700 0.084 0.000 2.843 359 N HA 0.105 4.847 4.740 0.002 0.000 0.284 359 N C -0.268 175.382 175.510 0.233 0.000 1.274 359 N CA 0.175 53.318 53.050 0.155 0.000 1.045 359 N CB -0.691 37.873 38.487 0.128 0.000 1.370 359 N HN 0.568 nan 8.380 nan 0.000 0.525 360 T N 0.444 115.086 114.554 0.146 0.000 2.771 360 T HA 0.363 4.714 4.350 0.002 0.000 0.281 360 T C -0.966 173.805 174.700 0.119 0.000 0.982 360 T CA -0.231 61.973 62.100 0.173 0.000 0.978 360 T CB 0.532 69.446 68.868 0.076 0.000 0.930 360 T HN 0.188 nan 8.240 nan 0.000 0.447 361 W N 3.173 124.567 121.300 0.157 0.000 2.839 361 W HA 0.635 5.297 4.660 0.002 0.000 0.334 361 W C -1.046 175.492 176.519 0.031 0.000 1.064 361 W CA -0.843 56.600 57.345 0.163 0.000 1.236 361 W CB 1.172 30.866 29.460 0.391 0.000 1.405 361 W HN 0.363 nan 8.180 nan 0.000 0.478 362 L N 3.130 124.408 121.223 0.092 0.000 2.334 362 L HA 0.885 5.227 4.340 0.002 0.000 0.276 362 L C 0.698 177.370 176.870 -0.330 0.000 1.014 362 L CA -1.014 53.727 54.840 -0.167 0.000 0.815 362 L CB 1.263 43.225 42.059 -0.161 0.000 1.268 362 L HN 0.550 nan 8.230 nan 0.000 0.428 363 G N 1.803 110.187 108.800 -0.692 0.000 2.434 363 G HA2 0.820 4.782 3.960 0.002 0.000 0.330 363 G HA3 0.820 4.782 3.960 0.002 0.000 0.330 363 G C -0.930 173.607 174.900 -0.605 0.000 1.155 363 G CA -0.508 44.185 45.100 -0.679 0.000 0.917 363 G HN 0.812 nan 8.290 nan 0.000 0.493 364 R N -1.160 118.801 120.500 -0.897 0.000 2.709 364 R HA 0.513 4.854 4.340 0.002 0.000 0.270 364 R C -0.483 175.325 176.300 -0.821 0.000 1.038 364 R CA -0.762 54.945 56.100 -0.655 0.000 0.872 364 R CB 0.279 30.374 30.300 -0.341 0.000 1.259 364 R HN 0.685 nan 8.270 nan 0.000 0.473 365 T N -0.547 113.801 114.554 -0.343 0.000 2.900 365 T HA 0.254 4.605 4.350 0.002 0.000 0.307 365 T C 1.452 176.074 174.700 -0.130 0.000 1.065 365 T CA -0.608 61.417 62.100 -0.125 0.000 1.105 365 T CB 0.560 69.461 68.868 0.055 0.000 0.979 365 T HN 0.549 nan 8.240 nan 0.000 0.544 366 I N 0.854 121.388 120.570 -0.060 0.000 2.277 366 I HA -0.034 4.138 4.170 0.002 0.000 0.243 366 I C 1.997 178.100 176.117 -0.024 0.000 1.094 366 I CA 0.560 61.831 61.300 -0.048 0.000 1.393 366 I CB -0.330 37.658 38.000 -0.020 0.000 1.078 366 I HN 0.699 nan 8.210 nan 0.000 0.417 367 S N 1.307 117.011 115.700 0.006 0.000 2.562 367 S HA 0.092 4.563 4.470 0.002 0.000 0.281 367 S C 1.113 175.725 174.600 0.019 0.000 1.333 367 S CA -0.439 57.772 58.200 0.019 0.000 1.052 367 S CB 0.601 63.832 63.200 0.052 0.000 0.884 367 S HN 0.334 nan 8.310 nan 0.000 0.506 368 I N 1.987 122.565 120.570 0.015 0.000 3.419 368 I HA 0.333 4.505 4.170 0.002 0.000 0.286 368 I C 1.491 177.628 176.117 0.033 0.000 1.268 368 I CA 0.626 61.935 61.300 0.015 0.000 1.414 368 I CB -0.212 37.791 38.000 0.006 0.000 1.074 368 I HN 0.547 nan 8.210 nan 0.000 0.457 369 A N 0.836 123.683 122.820 0.045 0.000 2.108 369 A HA 0.378 4.699 4.320 0.002 0.000 0.206 369 A C 1.181 178.812 177.584 0.079 0.000 1.212 369 A CA 0.668 52.738 52.037 0.055 0.000 0.843 369 A CB -0.073 18.957 19.000 0.050 0.000 0.902 369 A HN 0.557 nan 8.150 nan 0.000 0.477 370 S N -1.321 114.445 115.700 0.109 0.000 2.651 370 S HA 0.574 5.046 4.470 0.002 0.000 0.279 370 S C -0.715 174.003 174.600 0.196 0.000 1.148 370 S CA -0.819 57.476 58.200 0.157 0.000 0.837 370 S CB 0.923 64.260 63.200 0.228 0.000 1.138 370 S HN 0.220 nan 8.310 nan 0.000 0.478 371 R N 1.846 122.487 120.500 0.235 0.000 3.710 371 R HA 0.341 4.683 4.340 0.002 0.000 0.201 371 R C -0.202 176.336 176.300 0.397 0.000 1.641 371 R CA -0.006 56.255 56.100 0.269 0.000 1.390 371 R CB -0.228 30.206 30.300 0.224 0.000 1.341 371 R HN 0.698 nan 8.270 nan 0.000 0.728 372 S N -0.253 115.626 115.700 0.299 0.000 2.557 372 S HA 0.751 5.222 4.470 0.002 0.000 0.291 372 S C 0.182 174.854 174.600 0.121 0.000 1.116 372 S CA -0.247 58.077 58.200 0.207 0.000 0.992 372 S CB 2.175 65.417 63.200 0.070 0.000 1.028 372 S HN 0.662 nan 8.310 nan 0.000 0.484 373 G N 1.248 110.115 108.800 0.111 0.000 2.846 373 G HA2 0.039 4.001 3.960 0.002 0.000 0.660 373 G HA3 0.039 4.001 3.960 0.002 0.000 0.660 373 G C -1.194 173.842 174.900 0.228 0.000 1.464 373 G CA -0.244 44.927 45.100 0.119 0.000 0.891 373 G HN 1.706 nan 8.290 nan 0.000 0.552 374 Y N 0.442 120.789 120.300 0.078 0.000 2.480 374 Y HA 0.537 5.088 4.550 0.002 0.000 0.329 374 Y C -0.338 175.605 175.900 0.071 0.000 1.127 374 Y CA -0.100 58.047 58.100 0.077 0.000 1.037 374 Y CB 1.596 40.130 38.460 0.123 0.000 1.320 374 Y HN 1.081 nan 8.280 nan 0.000 0.446 375 E N 5.005 125.026 120.200 -0.299 0.000 2.383 375 E HA 0.588 4.939 4.350 0.002 0.000 0.275 375 E C -1.726 174.769 176.600 -0.174 0.000 0.918 375 E CA -1.279 55.073 56.400 -0.080 0.000 0.764 375 E CB 2.311 31.977 29.700 -0.057 0.000 1.252 375 E HN 0.355 nan 8.360 nan 0.000 0.449 376 M N 2.509 122.127 119.600 0.030 0.000 2.268 376 M HA 0.451 4.933 4.480 0.002 0.000 0.344 376 M C -0.974 175.511 176.300 0.308 0.000 1.106 376 M CA -0.682 54.673 55.300 0.092 0.000 1.010 376 M CB 0.917 33.557 32.600 0.067 0.000 1.649 376 M HN 0.608 nan 8.290 nan 0.000 0.443 377 L N 2.571 123.909 121.223 0.192 0.000 2.362 377 L HA 0.503 4.844 4.340 0.002 0.000 0.275 377 L C 0.117 176.831 176.870 -0.260 0.000 0.998 377 L CA -0.711 54.128 54.840 -0.001 0.000 0.820 377 L CB 2.279 44.288 42.059 -0.084 0.000 1.270 377 L HN 0.626 nan 8.230 nan 0.000 0.415 378 K N 3.012 122.928 120.400 -0.808 0.000 2.316 378 K HA 0.430 4.752 4.320 0.002 0.000 0.289 378 K C -1.202 175.082 176.600 -0.526 0.000 1.070 378 K CA -0.304 55.252 56.287 -1.218 0.000 0.928 378 K CB 0.800 32.338 32.500 -1.603 0.000 1.039 378 K HN 0.387 nan 8.250 nan 0.000 0.480 379 V N 7.646 127.352 119.914 -0.346 0.000 2.380 379 V HA 0.227 4.349 4.120 0.002 0.000 0.268 379 V C -2.362 173.654 176.094 -0.130 0.000 1.008 379 V CA -2.040 60.146 62.300 -0.190 0.000 0.823 379 V CB 1.035 32.777 31.823 -0.136 0.000 1.053 379 V HN 0.808 nan 8.190 nan 0.000 0.446 380 P HA 0.104 nan 4.420 nan 0.000 0.261 380 P C 0.468 177.747 177.300 -0.036 0.000 1.183 380 P CA 0.535 63.595 63.100 -0.067 0.000 0.761 380 P CB 0.149 31.813 31.700 -0.059 0.000 0.785 381 N N 1.412 120.107 118.700 -0.008 0.000 2.735 381 N HA -0.248 4.494 4.740 0.002 0.000 0.248 381 N C 1.012 176.522 175.510 0.001 0.000 1.083 381 N CA 0.997 54.051 53.050 0.006 0.000 0.703 381 N CB -1.436 37.053 38.487 0.003 0.000 1.005 381 N HN 0.521 nan 8.380 nan 0.000 0.550 382 A N 0.208 123.025 122.820 -0.005 0.000 1.940 382 A HA -0.142 4.179 4.320 0.002 0.000 0.219 382 A C 2.273 179.862 177.584 0.008 0.000 1.176 382 A CA 1.646 53.676 52.037 -0.011 0.000 0.631 382 A CB -0.214 18.774 19.000 -0.019 0.000 0.814 382 A HN 0.321 nan 8.150 nan 0.000 0.446 383 L N 0.220 121.460 121.223 0.028 0.000 2.046 383 L HA -0.110 4.232 4.340 0.002 0.000 0.208 383 L C 2.390 179.281 176.870 0.035 0.000 1.077 383 L CA 2.891 57.754 54.840 0.038 0.000 0.747 383 L CB -0.513 41.576 42.059 0.051 0.000 0.896 383 L HN 0.552 nan 8.230 nan 0.000 0.432 384 T N -5.055 109.515 114.554 0.027 0.000 3.010 384 T HA 0.147 4.498 4.350 0.002 0.000 0.257 384 T C 0.392 175.100 174.700 0.014 0.000 1.020 384 T CA -0.090 62.024 62.100 0.024 0.000 0.938 384 T CB -0.167 68.715 68.868 0.023 0.000 1.049 384 T HN 0.232 nan 8.240 nan 0.000 0.522 385 D N 2.838 123.242 120.400 0.006 0.000 2.392 385 D HA 0.213 4.854 4.640 0.002 0.000 0.228 385 D C 0.212 176.506 176.300 -0.011 0.000 1.074 385 D CA -0.636 53.362 54.000 -0.004 0.000 0.838 385 D CB 1.312 42.107 40.800 -0.010 0.000 1.067 385 D HN 0.218 nan 8.370 nan 0.000 0.511 386 D N 2.623 123.018 120.400 -0.008 0.000 2.352 386 D HA -0.055 4.586 4.640 0.002 0.000 0.232 386 D C 0.395 176.678 176.300 -0.029 0.000 1.055 386 D CA 0.422 54.413 54.000 -0.015 0.000 0.891 386 D CB 0.099 40.898 40.800 -0.003 0.000 0.897 386 D HN 0.356 nan 8.370 nan 0.000 0.529 387 K N -0.092 120.290 120.400 -0.030 0.000 2.483 387 K HA 0.103 4.424 4.320 0.002 0.000 0.206 387 K C 0.023 176.597 176.600 -0.045 0.000 1.086 387 K CA -0.197 56.068 56.287 -0.038 0.000 1.052 387 K CB 0.994 33.477 32.500 -0.028 0.000 0.904 387 K HN 0.100 nan 8.250 nan 0.000 0.557 388 S N 1.663 117.335 115.700 -0.045 0.000 2.537 388 S HA 0.166 4.637 4.470 0.002 0.000 0.286 388 S C 0.050 174.610 174.600 -0.067 0.000 1.299 388 S CA -0.224 57.945 58.200 -0.052 0.000 1.067 388 S CB 0.897 64.068 63.200 -0.047 0.000 0.864 388 S HN -0.038 nan 8.310 nan 0.000 0.494 389 K N 1.831 122.190 120.400 -0.069 0.000 2.395 389 K HA 0.606 4.927 4.320 0.002 0.000 0.245 389 K C -3.040 173.505 176.600 -0.092 0.000 1.017 389 K CA -2.425 53.815 56.287 -0.078 0.000 0.852 389 K CB 0.742 33.204 32.500 -0.065 0.000 1.311 389 K HN 0.305 nan 8.250 nan 0.000 0.452 390 P HA 0.098 nan 4.420 nan 0.000 0.271 390 P C 0.324 177.558 177.300 -0.111 0.000 1.216 390 P CA 0.146 63.171 63.100 -0.125 0.000 0.776 390 P CB 0.482 32.119 31.700 -0.105 0.000 0.881 391 T N -1.582 112.885 114.554 -0.146 0.000 3.003 391 T HA 0.230 4.582 4.350 0.002 0.000 0.261 391 T C 0.301 174.950 174.700 -0.085 0.000 1.003 391 T CA -0.009 62.030 62.100 -0.101 0.000 0.917 391 T CB 0.243 69.054 68.868 -0.095 0.000 1.084 391 T HN 0.470 nan 8.240 nan 0.000 0.522 395 Q N -0.360 119.712 119.800 0.452 0.000 2.281 395 Q HA 0.548 4.889 4.340 0.002 0.000 0.263 395 Q C -1.113 175.068 176.000 0.303 0.000 0.989 395 Q CA -0.529 55.517 55.803 0.405 0.000 0.852 395 Q CB 1.980 31.033 28.738 0.525 0.000 1.337 395 Q HN 0.568 nan 8.270 nan 0.000 0.418 396 T N 4.873 119.584 114.554 0.260 0.000 2.832 396 T HA 0.274 4.625 4.350 0.002 0.000 0.296 396 T C 0.851 175.731 174.700 0.300 0.000 0.968 396 T CA -0.331 61.904 62.100 0.224 0.000 1.107 396 T CB 0.512 69.481 68.868 0.168 0.000 0.916 396 T HN 0.480 nan 8.240 nan 0.000 0.517 397 I N 2.276 123.044 120.570 0.330 0.000 3.194 397 I HA 0.200 4.372 4.170 0.002 0.000 0.271 397 I C 0.461 176.803 176.117 0.375 0.000 1.150 397 I CA 0.654 62.214 61.300 0.433 0.000 1.440 397 I CB -0.075 38.228 38.000 0.507 0.000 1.276 397 I HN 0.293 nan 8.210 nan 0.000 0.457 398 V N 3.004 123.097 119.914 0.299 0.000 2.577 398 V HA 0.384 4.505 4.120 0.002 0.000 0.303 398 V C 0.060 176.231 176.094 0.129 0.000 1.042 398 V CA -0.764 61.662 62.300 0.210 0.000 0.872 398 V CB 2.618 34.584 31.823 0.238 0.000 0.998 398 V HN 0.039 nan 8.190 nan 0.000 0.423 399 L N 2.812 124.067 121.223 0.054 0.000 2.483 399 L HA 0.199 4.540 4.340 0.002 0.000 0.275 399 L C 1.776 178.636 176.870 -0.016 0.000 1.220 399 L CA 0.248 55.096 54.840 0.012 0.000 0.833 399 L CB 0.173 42.215 42.059 -0.028 0.000 1.102 399 L HN 0.781 nan 8.230 nan 0.000 0.490 400 N N 0.035 118.718 118.700 -0.030 0.000 2.520 400 N HA -0.120 4.622 4.740 0.002 0.000 0.185 400 N C 0.988 176.409 175.510 -0.148 0.000 1.068 400 N CA 1.066 54.079 53.050 -0.061 0.000 0.911 400 N CB 0.279 38.741 38.487 -0.042 0.000 0.961 400 N HN 0.822 nan 8.380 nan 0.000 0.446 401 T N -3.142 111.314 114.554 -0.163 0.000 3.144 401 T HA 0.192 4.544 4.350 0.002 0.000 0.249 401 T C -0.134 174.353 174.700 -0.356 0.000 1.089 401 T CA -0.206 61.746 62.100 -0.247 0.000 0.989 401 T CB 0.303 69.073 68.868 -0.163 0.000 0.992 401 T HN -0.044 nan 8.240 nan 0.000 0.540 402 D N 0.274 120.485 120.400 -0.314 0.000 2.575 402 D HA 0.308 4.950 4.640 0.002 0.000 0.236 402 D C -0.921 175.220 176.300 -0.265 0.000 1.075 402 D CA -0.663 53.152 54.000 -0.309 0.000 0.860 402 D CB 1.520 42.261 40.800 -0.099 0.000 1.475 402 D HN 0.355 nan 8.370 nan 0.000 0.474 403 W N 1.327 122.660 121.300 0.055 0.000 2.238 403 W HA 0.233 4.895 4.660 0.002 0.000 0.321 403 W C 1.329 177.905 176.519 0.095 0.000 1.293 403 W CA -0.328 57.055 57.345 0.064 0.000 1.204 403 W CB 0.820 30.305 29.460 0.043 0.000 1.167 403 W HN 0.287 nan 8.180 nan 0.000 0.553 404 S N 1.830 117.773 115.700 0.405 0.000 3.986 404 S HA 0.982 5.454 4.470 0.002 0.000 0.228 404 S C 0.233 174.998 174.600 0.275 0.000 1.044 404 S CA -0.130 58.253 58.200 0.305 0.000 1.556 404 S CB 1.331 64.733 63.200 0.337 0.000 1.056 404 S HN 0.903 nan 8.310 nan 0.000 0.715 405 G N -0.696 108.270 108.800 0.277 0.000 2.513 405 G HA2 0.309 4.270 3.960 0.002 0.000 0.182 405 G HA3 0.309 4.270 3.960 0.002 0.000 0.182 405 G C -1.703 173.430 174.900 0.389 0.000 1.190 405 G CA -0.773 44.493 45.100 0.277 0.000 0.987 405 G HN 0.535 nan 8.290 nan 0.000 0.479 406 Y N 1.604 122.000 120.300 0.161 0.000 2.550 406 Y HA 0.492 5.043 4.550 0.002 0.000 0.343 406 Y C 1.286 177.256 175.900 0.117 0.000 1.245 406 Y CA -0.181 58.024 58.100 0.175 0.000 1.462 406 Y CB 0.951 39.546 38.460 0.226 0.000 1.340 406 Y HN 0.825 nan 8.280 nan 0.000 0.604 407 S N -0.067 115.706 115.700 0.122 0.000 2.556 407 S HA 0.940 5.412 4.470 0.002 0.000 0.271 407 S C -0.506 173.886 174.600 -0.347 0.000 1.135 407 S CA -0.398 57.656 58.200 -0.244 0.000 0.858 407 S CB 2.184 65.325 63.200 -0.098 0.000 1.114 407 S HN 1.025 nan 8.310 nan 0.000 0.468 408 G N 0.452 108.610 108.800 -1.070 0.000 2.660 408 G HA2 0.654 4.615 3.960 0.002 0.000 0.290 408 G HA3 0.654 4.615 3.960 0.002 0.000 0.290 408 G C -1.027 173.512 174.900 -0.602 0.000 1.432 408 G CA -0.411 44.370 45.100 -0.533 0.000 0.807 408 G HN 1.368 nan 8.290 nan 0.000 0.485 409 S N -0.906 114.665 115.700 -0.214 0.000 2.608 409 S HA 0.903 5.374 4.470 0.002 0.000 0.291 409 S C -0.647 174.104 174.600 0.252 0.000 1.146 409 S CA -0.636 57.490 58.200 -0.123 0.000 1.043 409 S CB 1.351 64.458 63.200 -0.155 0.000 1.037 409 S HN 1.714 nan 8.310 nan 0.000 0.520 410 F N -1.159 118.847 119.950 0.093 0.000 2.713 410 F HA 0.780 5.308 4.527 0.002 0.000 0.311 410 F C -0.826 175.026 175.800 0.086 0.000 1.141 410 F CA -1.234 56.830 58.000 0.107 0.000 0.939 410 F CB 0.882 39.952 39.000 0.117 0.000 1.325 410 F HN 0.609 nan 8.300 nan 0.000 0.453 411 M N -0.888 118.756 119.600 0.073 0.000 2.612 411 M HA 0.226 4.707 4.480 0.002 0.000 0.419 411 M C -0.678 175.671 176.300 0.082 0.000 1.906 411 M CA -0.349 54.892 55.300 -0.099 0.000 1.097 411 M CB 0.677 33.202 32.600 -0.126 0.000 3.018 411 M HN 0.768 nan 8.290 nan 0.000 0.728 412 W N 1.121 122.487 121.300 0.109 0.000 5.166 412 W HA -0.211 4.450 4.660 0.002 0.000 0.337 412 W C 0.223 176.800 176.519 0.097 0.000 1.187 412 W CA 0.612 58.017 57.345 0.100 0.000 0.871 412 W CB -2.243 27.244 29.460 0.045 0.000 2.245 412 W HN 0.647 nan 8.180 nan 0.000 1.605 413 A N 0.402 123.361 122.820 0.232 0.000 2.280 413 A HA 0.413 4.735 4.320 0.002 0.000 0.268 413 A C 0.850 178.510 177.584 0.127 0.000 1.111 413 A CA -0.028 52.114 52.037 0.174 0.000 0.814 413 A CB 0.568 19.656 19.000 0.147 0.000 1.093 413 A HN 0.066 nan 8.150 nan 0.000 0.498 414 E N -0.683 119.573 120.200 0.093 0.000 2.351 414 E HA 0.532 4.884 4.350 0.002 0.000 0.255 414 E C 0.574 177.195 176.600 0.034 0.000 1.188 414 E CA 0.876 57.312 56.400 0.061 0.000 0.940 414 E CB 0.843 30.572 29.700 0.050 0.000 1.094 414 E HN 1.532 nan 8.360 nan 0.000 0.474 415 G N 0.704 109.511 108.800 0.012 0.000 2.566 415 G HA2 -0.183 3.778 3.960 0.002 0.000 0.599 415 G HA3 -0.183 3.778 3.960 0.002 0.000 0.599 415 G C -0.115 174.760 174.900 -0.042 0.000 1.292 415 G CA -0.203 44.890 45.100 -0.012 0.000 0.922 415 G HN 0.432 nan 8.290 nan 0.000 0.514 416 E N -0.981 119.182 120.200 -0.062 0.000 2.481 416 E HA 0.354 4.705 4.350 0.002 0.000 0.198 416 E C 0.972 177.476 176.600 -0.161 0.000 1.027 416 E CA 0.747 57.089 56.400 -0.095 0.000 0.900 416 E CB 0.247 29.905 29.700 -0.069 0.000 0.993 416 E HN 0.991 nan 8.360 nan 0.000 0.482 417 c N -1.487 117.019 118.600 -0.158 0.000 3.080 417 c HA 0.601 5.172 4.570 0.002 0.000 0.307 417 c C -0.861 173.135 174.090 -0.158 0.000 1.311 417 c CA -1.479 54.725 56.329 -0.209 0.000 1.533 417 c CB 0.211 42.651 42.510 -0.118 0.000 1.970 417 c HN -0.009 nan 8.230 nan 0.000 0.467 418 Y N 0.776 121.048 120.300 -0.047 0.000 2.327 418 Y HA 0.540 5.092 4.550 0.002 0.000 0.336 418 Y C 0.965 176.795 175.900 -0.118 0.000 1.035 418 Y CA -0.297 57.765 58.100 -0.064 0.000 1.165 418 Y CB 0.519 38.962 38.460 -0.029 0.000 1.181 418 Y HN 0.719 nan 8.280 nan 0.000 0.494 419 R N 2.737 123.252 120.500 0.025 0.000 2.216 419 R HA 0.601 4.942 4.340 0.002 0.000 0.332 419 R C -0.321 175.827 176.300 -0.254 0.000 1.056 419 R CA -0.526 55.493 56.100 -0.135 0.000 0.901 419 R CB 0.286 30.521 30.300 -0.108 0.000 1.039 419 R HN 0.854 nan 8.270 nan 0.000 0.456 420 A N 4.174 126.746 122.820 -0.414 0.000 2.511 420 A HA 0.244 4.565 4.320 0.002 0.000 0.242 420 A C -0.377 176.954 177.584 -0.421 0.000 1.069 420 A CA -0.201 51.435 52.037 -0.667 0.000 0.763 420 A CB 0.093 18.313 19.000 -1.301 0.000 1.001 420 A HN 0.873 nan 8.150 nan 0.000 0.498 421 c N 0.946 119.276 118.600 -0.451 0.000 2.971 421 c HA 0.925 5.496 4.570 0.002 0.000 0.310 421 c C -0.555 173.235 174.090 -0.501 0.000 1.285 421 c CA -0.564 55.367 56.329 -0.663 0.000 1.593 421 c CB 1.059 42.623 42.510 -1.577 0.000 2.076 421 c HN 0.981 nan 8.230 nan 0.000 0.472 422 F N -0.258 119.364 119.950 -0.546 0.000 2.686 422 F HA 0.816 5.345 4.527 0.002 0.000 0.311 422 F C -1.207 174.537 175.800 -0.094 0.000 1.128 422 F CA -1.221 56.456 58.000 -0.538 0.000 0.946 422 F CB 0.863 39.148 39.000 -1.191 0.000 1.336 422 F HN 0.715 nan 8.300 nan 0.000 0.457 423 Y N -0.357 119.974 120.300 0.052 0.000 2.570 423 Y HA 0.894 5.446 4.550 0.002 0.000 0.345 423 Y C -1.856 174.062 175.900 0.030 0.000 1.014 423 Y CA -1.970 56.105 58.100 -0.041 0.000 1.063 423 Y CB 1.592 40.002 38.460 -0.083 0.000 1.272 423 Y HN 0.578 nan 8.280 nan 0.000 0.477 424 V N 1.800 121.742 119.914 0.046 0.000 2.531 424 V HA 0.271 4.392 4.120 0.002 0.000 0.301 424 V C -0.557 175.630 176.094 0.155 0.000 1.034 424 V CA -1.025 61.251 62.300 -0.040 0.000 0.865 424 V CB 1.515 33.215 31.823 -0.205 0.000 0.995 424 V HN 0.891 nan 8.190 nan 0.000 0.424 425 E N 4.767 125.107 120.200 0.233 0.000 2.257 425 E HA 0.334 4.685 4.350 0.002 0.000 0.278 425 E C -1.099 175.594 176.600 0.155 0.000 1.049 425 E CA -0.458 56.062 56.400 0.200 0.000 0.876 425 E CB 0.743 30.585 29.700 0.237 0.000 1.035 425 E HN 0.627 nan 8.360 nan 0.000 0.419 426 L N 7.118 128.423 121.223 0.136 0.000 2.287 426 L HA 0.365 4.706 4.340 0.002 0.000 0.280 426 L C -0.013 176.948 176.870 0.152 0.000 1.055 426 L CA -0.535 54.404 54.840 0.165 0.000 0.863 426 L CB 0.280 42.437 42.059 0.163 0.000 1.245 426 L HN 0.517 nan 8.230 nan 0.000 0.432 427 I N 3.911 124.567 120.570 0.143 0.000 2.496 427 I HA 0.220 4.391 4.170 0.002 0.000 0.285 427 I C 0.304 176.447 176.117 0.045 0.000 1.080 427 I CA -0.084 61.254 61.300 0.064 0.000 1.404 427 I CB 0.359 38.352 38.000 -0.013 0.000 1.403 427 I HN 0.512 nan 8.210 nan 0.000 0.539 428 R N 4.110 124.643 120.500 0.056 0.000 2.807 428 R HA 0.776 5.118 4.340 0.002 0.000 0.276 428 R C 0.172 176.432 176.300 -0.066 0.000 0.979 428 R CA -0.435 55.690 56.100 0.040 0.000 0.928 428 R CB 1.496 31.923 30.300 0.212 0.000 1.191 428 R HN 0.894 nan 8.270 nan 0.000 0.471 429 G N 1.581 110.151 108.800 -0.383 0.000 2.484 429 G HA2 -0.246 3.715 3.960 0.002 0.000 0.225 429 G HA3 -0.246 3.715 3.960 0.002 0.000 0.225 429 G C -0.801 173.808 174.900 -0.485 0.000 1.250 429 G CA -0.649 44.046 45.100 -0.675 0.000 0.926 429 G HN 0.505 nan 8.290 nan 0.000 0.581 430 R N 1.501 121.754 120.500 -0.411 0.000 2.641 430 R HA 0.360 4.701 4.340 0.002 0.000 0.269 430 R C -1.229 174.901 176.300 -0.283 0.000 1.074 430 R CA -0.691 55.205 56.100 -0.339 0.000 1.133 430 R CB 0.901 31.031 30.300 -0.282 0.000 1.029 430 R HN 0.435 nan 8.270 nan 0.000 0.488 431 P HA 0.027 nan 4.420 nan 0.000 0.257 431 P C 0.136 177.240 177.300 -0.327 0.000 1.241 431 P CA 0.534 63.469 63.100 -0.273 0.000 0.816 431 P CB 0.497 32.077 31.700 -0.200 0.000 1.150 432 K N 0.755 120.877 120.400 -0.464 0.000 2.155 432 K HA 0.008 4.329 4.320 0.002 0.000 0.203 432 K C 0.649 177.008 176.600 -0.402 0.000 1.052 432 K CA 0.892 56.846 56.287 -0.556 0.000 0.948 432 K CB 0.032 31.775 32.500 -1.261 0.000 0.728 432 K HN 0.390 nan 8.250 nan 0.000 0.448 433 E N 1.868 121.812 120.200 -0.425 0.000 2.546 433 E HA 0.015 4.367 4.350 0.002 0.000 0.227 433 E C -0.622 175.734 176.600 -0.406 0.000 1.009 433 E CA -0.214 55.989 56.400 -0.328 0.000 0.813 433 E CB 0.679 30.190 29.700 -0.316 0.000 1.269 433 E HN 0.142 nan 8.360 nan 0.000 0.432 434 D N 1.379 121.565 120.400 -0.357 0.000 2.319 434 D HA -0.047 4.594 4.640 0.002 0.000 0.230 434 D C 0.839 176.833 176.300 -0.510 0.000 1.094 434 D CA 0.025 53.758 54.000 -0.446 0.000 0.856 434 D CB 0.236 40.807 40.800 -0.381 0.000 0.915 434 D HN 0.115 nan 8.370 nan 0.000 0.517 435 K N 0.025 120.181 120.400 -0.406 0.000 2.288 435 K HA 0.036 4.357 4.320 0.002 0.000 0.201 435 K C 0.909 177.252 176.600 -0.429 0.000 1.048 435 K CA 0.576 56.653 56.287 -0.351 0.000 0.956 435 K CB 0.342 32.724 32.500 -0.197 0.000 0.746 435 K HN 0.260 nan 8.250 nan 0.000 0.461 436 V N -3.154 116.420 119.914 -0.566 0.000 2.834 436 V HA 0.267 4.388 4.120 0.002 0.000 0.313 436 V C -0.075 175.590 176.094 -0.715 0.000 1.060 436 V CA -0.948 60.967 62.300 -0.641 0.000 0.989 436 V CB 1.062 32.199 31.823 -1.143 0.000 1.041 436 V HN 0.192 nan 8.190 nan 0.000 0.459 437 W N 0.977 122.076 121.300 -0.336 0.000 3.278 437 W HA 0.375 5.037 4.660 0.002 0.000 0.308 437 W C 0.657 177.120 176.519 -0.092 0.000 1.253 437 W CA -0.584 56.661 57.345 -0.167 0.000 1.759 437 W CB 0.290 29.731 29.460 -0.032 0.000 1.093 437 W HN 0.789 nan 8.180 nan 0.000 0.648 438 W N -0.493 120.839 121.300 0.053 0.000 2.703 438 W HA 0.787 5.448 4.660 0.003 0.000 0.359 438 W C -0.756 175.706 176.519 -0.096 0.000 1.168 438 W CA -1.029 56.309 57.345 -0.012 0.000 1.177 438 W CB 0.230 29.673 29.460 -0.028 0.000 1.434 438 W HN -0.534 nan 8.180 nan 0.000 0.618 439 T N 1.445 116.219 114.554 0.367 0.000 2.879 439 T HA 0.411 4.763 4.350 0.002 0.000 0.290 439 T C -0.878 173.988 174.700 0.276 0.000 0.993 439 T CA -0.185 62.047 62.100 0.219 0.000 0.975 439 T CB 2.014 70.898 68.868 0.027 0.000 0.981 439 T HN 0.515 nan 8.240 nan 0.000 0.439 440 S N 2.211 118.080 115.700 0.283 0.000 2.880 440 S HA 0.799 5.271 4.470 0.002 0.000 0.308 440 S C -1.758 172.884 174.600 0.070 0.000 1.195 440 S CA -0.762 57.486 58.200 0.079 0.000 0.866 440 S CB 1.264 64.390 63.200 -0.124 0.000 1.254 440 S HN 0.922 nan 8.310 nan 0.000 0.571 441 N N -0.342 118.372 118.700 0.024 0.000 2.927 441 N HA 0.434 5.175 4.740 0.002 0.000 0.248 441 N C -1.449 174.090 175.510 0.047 0.000 1.443 441 N CA -0.427 52.654 53.050 0.053 0.000 0.870 441 N CB 1.292 39.807 38.487 0.045 0.000 1.444 441 N HN 0.686 nan 8.380 nan 0.000 0.519 442 S N -0.388 115.360 115.700 0.079 0.000 2.751 442 S HA 0.788 5.260 4.470 0.002 0.000 0.310 442 S C -0.503 174.140 174.600 0.072 0.000 1.128 442 S CA -0.775 57.477 58.200 0.088 0.000 0.931 442 S CB 1.265 64.531 63.200 0.111 0.000 1.177 442 S HN 0.546 nan 8.310 nan 0.000 0.530 443 I N 0.766 121.364 120.570 0.047 0.000 2.569 443 I HA 0.663 4.834 4.170 0.002 0.000 0.296 443 I C -1.082 175.022 176.117 -0.023 0.000 1.028 443 I CA -1.102 60.155 61.300 -0.073 0.000 1.082 443 I CB 2.093 39.823 38.000 -0.450 0.000 1.264 443 I HN 0.531 nan 8.210 nan 0.000 0.429 444 V N 4.665 124.564 119.914 -0.026 0.000 2.789 444 V HA 0.747 4.868 4.120 0.002 0.000 0.311 444 V C -0.942 175.091 176.094 -0.102 0.000 1.073 444 V CA -0.036 62.235 62.300 -0.048 0.000 0.921 444 V CB 2.217 34.027 31.823 -0.022 0.000 1.009 444 V HN 0.791 nan 8.190 nan 0.000 0.426 445 S N 6.995 122.617 115.700 -0.129 0.000 2.540 445 S HA 0.824 5.296 4.470 0.002 0.000 0.275 445 S C -1.038 173.412 174.600 -0.250 0.000 1.123 445 S CA -0.699 57.427 58.200 -0.124 0.000 0.907 445 S CB 1.596 64.945 63.200 0.248 0.000 1.081 445 S HN 0.762 nan 8.310 nan 0.000 0.476 446 M N 2.508 121.727 119.600 -0.635 0.000 2.658 446 M HA 0.622 5.103 4.480 0.002 0.000 0.295 446 M C -1.203 174.770 176.300 -0.546 0.000 1.248 446 M CA -0.684 54.274 55.300 -0.570 0.000 0.843 446 M CB 2.198 34.438 32.600 -0.599 0.000 1.749 446 M HN 0.644 nan 8.290 nan 0.000 0.464 447 c N 0.074 118.357 118.600 -0.527 0.000 2.971 447 c HA 0.699 5.271 4.570 0.002 0.000 0.310 447 c C 0.272 174.131 174.090 -0.386 0.000 1.285 447 c CA -0.909 55.141 56.329 -0.464 0.000 1.593 447 c CB 2.137 44.313 42.510 -0.558 0.000 2.076 447 c HN 0.971 nan 8.230 nan 0.000 0.472 448 S N 0.994 116.428 115.700 -0.442 0.000 2.592 448 S HA 0.563 5.034 4.470 0.002 0.000 0.271 448 S C -0.315 174.065 174.600 -0.368 0.000 1.326 448 S CA -0.232 57.483 58.200 -0.808 0.000 1.024 448 S CB 1.157 63.679 63.200 -1.130 0.000 0.921 448 S HN 0.905 nan 8.310 nan 0.000 0.527 449 S N 0.030 115.490 115.700 -0.400 0.000 2.536 449 S HA 0.526 4.998 4.470 0.002 0.000 0.298 449 S C 0.951 175.355 174.600 -0.326 0.000 1.083 449 S CA -0.189 57.890 58.200 -0.202 0.000 0.995 449 S CB 1.309 64.455 63.200 -0.090 0.000 1.058 449 S HN 0.982 nan 8.310 nan 0.000 0.488 450 T N 0.282 114.695 114.554 -0.235 0.000 3.113 450 T HA 0.224 4.576 4.350 0.002 0.000 0.256 450 T C 0.385 174.934 174.700 -0.251 0.000 1.131 450 T CA 0.127 62.080 62.100 -0.245 0.000 1.074 450 T CB -0.130 68.651 68.868 -0.145 0.000 0.944 450 T HN 0.488 nan 8.240 nan 0.000 0.516 451 E N 0.926 121.010 120.200 -0.194 0.000 2.312 451 E HA 0.361 4.712 4.350 0.002 0.000 0.259 451 E C -0.991 175.478 176.600 -0.219 0.000 1.122 451 E CA -0.834 55.508 56.400 -0.097 0.000 0.922 451 E CB 0.552 30.248 29.700 -0.006 0.000 1.109 451 E HN 0.391 nan 8.360 nan 0.000 0.442 452 F N 1.318 121.281 119.950 0.022 0.000 2.359 452 F HA 0.240 4.769 4.527 0.003 0.000 0.355 452 F C 0.279 176.116 175.800 0.062 0.000 1.132 452 F CA -0.362 57.668 58.000 0.050 0.000 1.246 452 F CB 0.063 39.099 39.000 0.061 0.000 1.569 452 F HN -0.013 nan 8.300 nan 0.000 0.561 453 L N 1.686 122.999 121.223 0.150 0.000 2.436 453 L HA 0.420 4.761 4.340 0.002 0.000 0.265 453 L C 1.228 178.206 176.870 0.181 0.000 1.168 453 L CA -0.640 54.290 54.840 0.150 0.000 0.815 453 L CB 0.401 42.541 42.059 0.135 0.000 1.109 453 L HN 0.531 nan 8.230 nan 0.000 0.462 454 G N 1.373 110.263 108.800 0.149 0.000 2.554 454 G HA2 0.248 4.209 3.960 0.002 0.000 0.238 454 G HA3 0.248 4.209 3.960 0.002 0.000 0.238 454 G C -0.467 174.550 174.900 0.194 0.000 1.259 454 G CA -0.425 44.760 45.100 0.141 0.000 0.843 454 G HN 0.730 nan 8.290 nan 0.000 0.582 455 Q N -0.392 119.533 119.800 0.207 0.000 2.257 455 Q HA 0.603 4.944 4.340 0.002 0.000 0.262 455 Q C -1.305 174.872 176.000 0.294 0.000 0.997 455 Q CA -1.057 54.919 55.803 0.288 0.000 0.873 455 Q CB 2.259 31.170 28.738 0.288 0.000 1.312 455 Q HN 0.522 nan 8.270 nan 0.000 0.450 456 W N 1.794 123.155 121.300 0.102 0.000 3.017 456 W HA 0.384 5.045 4.660 0.002 0.000 0.341 456 W C -1.482 174.937 176.519 -0.167 0.000 1.180 456 W CA -0.963 56.307 57.345 -0.126 0.000 1.097 456 W CB 1.739 30.957 29.460 -0.403 0.000 1.468 456 W HN 0.895 nan 8.180 nan 0.000 0.584 457 D N 0.129 120.330 120.400 -0.332 0.000 2.340 457 D HA 0.329 4.971 4.640 0.002 0.000 0.240 457 D C -1.410 174.480 176.300 -0.685 0.000 1.001 457 D CA -0.446 53.389 54.000 -0.276 0.000 0.888 457 D CB 1.639 42.358 40.800 -0.135 0.000 1.310 457 D HN 0.352 nan 8.370 nan 0.000 0.474 458 W N 1.480 122.720 121.300 -0.099 0.000 2.433 458 W HA 0.299 4.961 4.660 0.003 0.000 0.288 458 W C -2.337 174.147 176.519 -0.058 0.000 0.986 458 W CA -1.528 55.745 57.345 -0.120 0.000 1.680 458 W CB 1.402 30.855 29.460 -0.012 0.000 1.615 458 W HN 0.152 nan 8.180 nan 0.000 0.416 459 P HA 0.045 nan 4.420 nan 0.000 0.276 459 P C 0.668 178.035 177.300 0.112 0.000 1.261 459 P CA -0.007 63.132 63.100 0.065 0.000 0.800 459 P CB 1.488 33.178 31.700 -0.017 0.000 1.066 460 D N 0.380 120.856 120.400 0.127 0.000 2.097 460 D HA -0.109 4.532 4.640 0.002 0.000 0.195 460 D C 1.388 177.766 176.300 0.130 0.000 0.989 460 D CA 2.439 56.526 54.000 0.145 0.000 0.827 460 D CB -0.613 40.288 40.800 0.169 0.000 0.966 460 D HN 0.642 nan 8.370 nan 0.000 0.456 461 G N -0.866 107.998 108.800 0.107 0.000 2.175 461 G HA2 -0.160 3.802 3.960 0.002 0.000 0.244 461 G HA3 -0.160 3.802 3.960 0.002 0.000 0.244 461 G C 0.385 175.361 174.900 0.126 0.000 0.982 461 G CA 0.438 45.592 45.100 0.091 0.000 0.641 461 G HN 0.771 nan 8.290 nan 0.000 0.527 462 A N 0.143 123.067 122.820 0.174 0.000 2.322 462 A HA 0.689 5.010 4.320 0.002 0.000 0.269 462 A C 0.403 178.100 177.584 0.188 0.000 1.094 462 A CA -0.078 52.106 52.037 0.245 0.000 0.807 462 A CB 0.523 19.739 19.000 0.360 0.000 1.047 462 A HN 0.297 nan 8.150 nan 0.000 0.487 463 K N 2.526 123.016 120.400 0.149 0.000 2.281 463 K HA 0.260 4.582 4.320 0.002 0.000 0.272 463 K C 0.395 177.069 176.600 0.124 0.000 1.048 463 K CA -0.686 55.561 56.287 -0.066 0.000 0.898 463 K CB 1.126 33.248 32.500 -0.629 0.000 1.128 463 K HN 0.586 nan 8.250 nan 0.000 0.460 464 I N 3.156 123.818 120.570 0.154 0.000 2.264 464 I HA -0.300 3.871 4.170 0.002 0.000 0.248 464 I C 2.285 178.543 176.117 0.235 0.000 1.111 464 I CA 1.648 63.082 61.300 0.222 0.000 1.382 464 I CB -0.546 37.478 38.000 0.041 0.000 1.060 464 I HN 0.697 nan 8.210 nan 0.000 0.418 465 E N 0.546 120.787 120.200 0.068 0.000 2.171 465 E HA -0.275 4.077 4.350 0.002 0.000 0.197 465 E C 2.069 178.778 176.600 0.182 0.000 0.997 465 E CA 1.532 57.968 56.400 0.061 0.000 0.810 465 E CB -1.098 28.578 29.700 -0.040 0.000 0.738 465 E HN 0.434 nan 8.360 nan 0.000 0.467 466 Y N -0.132 120.245 120.300 0.128 0.000 2.421 466 Y HA -0.018 4.533 4.550 0.002 0.000 0.292 466 Y C 1.858 177.732 175.900 -0.042 0.000 1.136 466 Y CA 0.149 58.250 58.100 0.001 0.000 1.255 466 Y CB -0.725 37.672 38.460 -0.105 0.000 0.991 466 Y HN -0.004 nan 8.280 nan 0.000 0.552 467 F N -0.806 119.314 119.950 0.283 0.000 2.797 467 F HA 0.115 4.643 4.527 0.002 0.000 0.302 467 F C 0.938 176.864 175.800 0.209 0.000 1.130 467 F CA -0.047 58.119 58.000 0.277 0.000 1.387 467 F CB -0.163 39.090 39.000 0.422 0.000 1.107 467 F HN -0.180 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.398 121.223 0.291 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.956 54.840 0.194 0.000 0.813 468 L CB 0.000 42.137 42.059 0.130 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502