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 1r64_1_A DATA FIRST_RESID 121 DATA SEQUENCE LLPVKEAEDK LSINDPLFER QWHLVNPSFP GSDINVLDLW YNNITGAGVV DATA SEQUENCE AAIVDDGLDY ENEDLKDNFC AEGSWDFNDN TNLPKPRLSD DYHGTRCAGE DATA SEQUENCE IAAKKGNNFc GVGVGYNAKI SGIRILSGDI TTEDEAASLI YGLDVNDIYS DATA SEQUENCE CSWGPADDGR HLQGPSDLVK KALVKGVTEG RDSKGAIYVF ASGNGGTRGD DATA SEQUENCE NcNYDGYTNS IYSITIGAID HKDLHPPYSE GcSAVMAVTY SSGSGEYIHS DATA SEQUENCE SDINGRcSNS HGGTSAAAPL AAGVYTLLLE ANPNLTWRDV QYLSILSAVG DATA SEQUENCE LEKNADGDWR DSAMGKKYSH RYGFGKIDAH KLIEMSKTWE NVNAQTWFYL DATA SEQUENCE PTLYVSQSTN STEETLESVI TISEKSLQDA NFKRIEHVTV TVDIDTEIRG DATA SEQUENCE TTTVDLISPA GIISNLGVVR PRDVSSEGFK DWTFMSVAHW GENGVGDWKI DATA SEQUENCE KVKTTENGHR IDFHSWRLKL FGESIDSSKT E 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 121 L HA 0.000 nan 4.340 nan 0.000 0.249 121 L C 0.000 176.890 176.870 0.034 0.000 1.165 121 L CA 0.000 54.850 54.840 0.017 0.000 0.813 121 L CB 0.000 42.067 42.059 0.013 0.000 0.961 122 L N 2.895 124.138 121.223 0.033 0.000 2.027 122 L HA 0.176 4.516 4.340 -0.000 0.000 0.206 122 L C -0.507 176.404 176.870 0.068 0.000 1.074 122 L CA 2.086 56.952 54.840 0.043 0.000 0.745 122 L CB -1.114 40.963 42.059 0.031 0.000 0.898 122 L HN -0.026 nan 8.230 nan 0.000 0.433 123 P HA -0.133 nan 4.420 nan 0.000 0.216 123 P C 2.020 179.417 177.300 0.162 0.000 1.150 123 P CA 1.631 64.797 63.100 0.111 0.000 0.837 123 P CB -0.056 31.695 31.700 0.085 0.000 0.786 124 V N -0.055 119.939 119.914 0.133 0.000 2.233 124 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 124 V C 2.226 178.471 176.094 0.251 0.000 1.050 124 V CA 2.047 64.464 62.300 0.194 0.000 1.010 124 V CB -1.172 30.694 31.823 0.073 0.000 0.637 124 V HN 0.020 nan 8.190 nan 0.000 0.444 125 K N 0.197 120.691 120.400 0.157 0.000 2.103 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 125 K C 2.173 178.849 176.600 0.127 0.000 1.048 125 K CA 1.615 57.981 56.287 0.130 0.000 0.930 125 K CB -0.410 32.139 32.500 0.081 0.000 0.716 125 K HN 0.649 nan 8.250 nan 0.000 0.444 126 E N 0.006 120.284 120.200 0.130 0.000 2.077 126 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 126 E C 1.803 178.508 176.600 0.175 0.000 0.989 126 E CA 1.199 57.668 56.400 0.116 0.000 0.800 126 E CB -0.064 29.701 29.700 0.107 0.000 0.746 126 E HN 0.310 nan 8.360 nan 0.000 0.452 127 A N 1.103 124.096 122.820 0.288 0.000 1.898 127 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 127 A C 1.899 179.600 177.584 0.194 0.000 1.181 127 A CA 1.471 53.741 52.037 0.388 0.000 0.620 127 A CB -0.445 18.841 19.000 0.478 0.000 0.819 127 A HN 0.331 nan 8.150 nan 0.000 0.442 128 E N -0.328 119.955 120.200 0.138 0.000 2.110 128 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 128 E C 1.461 178.060 176.600 -0.002 0.000 0.988 128 E CA 1.126 57.526 56.400 -0.001 0.000 0.804 128 E CB -0.152 29.588 29.700 0.067 0.000 0.745 128 E HN 0.538 nan 8.360 nan 0.000 0.458 129 D N 0.734 121.159 120.400 0.043 0.000 2.077 129 D HA -0.098 4.542 4.640 -0.000 0.000 0.196 129 D C 1.754 178.062 176.300 0.012 0.000 0.986 129 D CA 1.149 55.161 54.000 0.020 0.000 0.829 129 D CB 0.110 40.924 40.800 0.024 0.000 0.983 129 D HN 0.020 nan 8.370 nan 0.000 0.453 130 K N -0.166 120.256 120.400 0.036 0.000 2.057 130 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 130 K C 1.872 178.512 176.600 0.066 0.000 1.049 130 K CA 0.720 57.023 56.287 0.026 0.000 0.931 130 K CB -0.022 32.451 32.500 -0.045 0.000 0.714 130 K HN 0.184 nan 8.250 nan 0.000 0.440 131 L N 0.866 122.140 121.223 0.085 0.000 2.628 131 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 131 L C -0.202 176.586 176.870 -0.138 0.000 1.137 131 L CA -0.273 54.557 54.840 -0.017 0.000 0.909 131 L CB 0.085 42.107 42.059 -0.062 0.000 1.137 131 L HN 0.031 nan 8.230 nan 0.000 0.470 132 S N 1.130 116.773 115.700 -0.095 0.000 3.608 132 S HA -0.161 4.309 4.470 -0.000 0.000 0.382 132 S C 0.173 174.661 174.600 -0.187 0.000 0.945 132 S CA 0.323 58.455 58.200 -0.113 0.000 1.256 132 S CB -1.546 61.597 63.200 -0.096 0.000 0.913 132 S HN 0.311 nan 8.310 nan 0.000 0.518 133 I N 2.466 122.901 120.570 -0.223 0.000 2.287 133 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 133 I C 0.955 176.964 176.117 -0.181 0.000 1.069 133 I CA -0.564 60.542 61.300 -0.323 0.000 1.237 133 I CB 0.698 38.332 38.000 -0.610 0.000 1.418 133 I HN 0.372 nan 8.210 nan 0.000 0.481 134 N N 2.810 121.431 118.700 -0.132 0.000 2.236 134 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 134 N C -0.329 175.162 175.510 -0.032 0.000 1.114 134 N CA -0.461 52.554 53.050 -0.058 0.000 0.859 134 N CB -0.185 38.277 38.487 -0.043 0.000 0.982 134 N HN 0.395 nan 8.380 nan 0.000 0.493 135 D N 2.666 123.032 120.400 -0.057 0.000 2.412 135 D HA 0.017 4.657 4.640 -0.000 0.000 0.257 135 D C -1.211 175.116 176.300 0.045 0.000 1.217 135 D CA -1.050 52.944 54.000 -0.009 0.000 0.897 135 D CB 1.189 41.971 40.800 -0.030 0.000 1.132 135 D HN 0.215 nan 8.370 nan 0.000 0.493 136 P HA -0.167 nan 4.420 nan 0.000 0.222 136 P C 1.084 178.396 177.300 0.020 0.000 1.147 136 P CA 0.563 63.673 63.100 0.016 0.000 0.790 136 P CB 0.367 32.057 31.700 -0.017 0.000 0.780 137 L N -2.042 119.194 121.223 0.021 0.000 2.477 137 L HA 0.178 4.518 4.340 -0.000 0.000 0.220 137 L C 2.230 179.136 176.870 0.060 0.000 1.106 137 L CA 0.456 55.305 54.840 0.015 0.000 0.851 137 L CB -1.160 40.901 42.059 0.003 0.000 0.994 137 L HN -0.255 nan 8.230 nan 0.000 0.462 138 F N 1.134 121.061 119.950 -0.038 0.000 2.087 138 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 138 F C 2.163 177.945 175.800 -0.029 0.000 1.100 138 F CA 1.977 59.961 58.000 -0.026 0.000 1.226 138 F CB -0.171 38.820 39.000 -0.015 0.000 0.983 138 F HN 0.224 nan 8.300 nan 0.000 0.479 139 E N -0.365 119.796 120.200 -0.064 0.000 2.515 139 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 139 E C 1.782 178.281 176.600 -0.169 0.000 1.071 139 E CA 0.341 56.648 56.400 -0.155 0.000 0.880 139 E CB -0.084 29.603 29.700 -0.022 0.000 0.828 139 E HN 0.539 nan 8.360 nan 0.000 0.540 140 R N -0.001 120.381 120.500 -0.196 0.000 2.344 140 R HA 0.105 4.445 4.340 -0.000 0.000 0.209 140 R C 0.495 176.643 176.300 -0.254 0.000 0.886 140 R CA -0.014 55.928 56.100 -0.264 0.000 1.040 140 R CB 0.504 30.557 30.300 -0.412 0.000 1.114 140 R HN 0.066 nan 8.270 nan 0.000 0.547 141 Q N 1.840 121.490 119.800 -0.250 0.000 2.837 141 Q HA -0.014 4.326 4.340 -0.000 0.000 0.235 141 Q C 0.433 176.146 176.000 -0.477 0.000 1.348 141 Q CA -0.192 55.430 55.803 -0.301 0.000 0.990 141 Q CB 0.075 28.648 28.738 -0.274 0.000 1.570 141 Q HN 0.482 nan 8.270 nan 0.000 0.575 142 W N 2.215 123.443 121.300 -0.120 0.000 2.421 142 W HA -0.185 4.475 4.660 0.000 0.000 0.270 142 W C 1.081 177.498 176.519 -0.171 0.000 1.233 142 W CA 0.964 58.225 57.345 -0.140 0.000 1.226 142 W CB -0.652 28.782 29.460 -0.043 0.000 1.121 142 W HN 0.630 nan 8.180 nan 0.000 0.579 143 H N -0.214 118.306 119.070 -0.918 0.000 2.521 143 H HA -0.042 4.514 4.556 -0.000 0.000 0.286 143 H C 1.675 176.828 175.328 -0.291 0.000 1.034 143 H CA 0.787 56.392 56.048 -0.738 0.000 1.278 143 H CB -0.648 28.589 29.762 -0.874 0.000 1.386 143 H HN 0.126 nan 8.280 nan 0.000 0.567 144 L N 0.951 121.754 121.223 -0.699 0.000 2.130 144 L HA 0.162 4.502 4.340 -0.000 0.000 0.200 144 L C 0.744 177.464 176.870 -0.250 0.000 1.075 144 L CA 0.568 55.175 54.840 -0.388 0.000 0.768 144 L CB 0.092 42.000 42.059 -0.251 0.000 0.933 144 L HN 0.244 nan 8.230 nan 0.000 0.451 145 V N 0.459 120.217 119.914 -0.260 0.000 2.610 145 V HA 0.448 4.568 4.120 -0.000 0.000 0.298 145 V C -1.111 174.928 176.094 -0.091 0.000 1.067 145 V CA -0.809 61.402 62.300 -0.147 0.000 0.894 145 V CB 1.632 33.392 31.823 -0.106 0.000 1.015 145 V HN 0.315 nan 8.190 nan 0.000 0.432 146 N N 8.771 127.472 118.700 0.002 0.000 2.462 146 N HA 0.483 5.223 4.740 -0.000 0.000 0.242 146 N C -1.596 173.957 175.510 0.073 0.000 1.010 146 N CA -1.779 51.333 53.050 0.102 0.000 0.939 146 N CB 2.214 40.788 38.487 0.144 0.000 1.127 146 N HN 0.548 nan 8.380 nan 0.000 0.509 147 P HA -0.010 nan 4.420 nan 0.000 0.226 147 P C 1.093 178.411 177.300 0.031 0.000 1.161 147 P CA 0.466 63.585 63.100 0.032 0.000 0.804 147 P CB 0.697 32.406 31.700 0.016 0.000 0.829 148 S N -1.162 114.592 115.700 0.090 0.000 2.371 148 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 148 S C 0.384 174.942 174.600 -0.070 0.000 1.036 148 S CA 0.412 58.654 58.200 0.071 0.000 0.965 148 S CB -0.389 62.965 63.200 0.257 0.000 0.845 148 S HN -0.050 nan 8.310 nan 0.000 0.475 149 F N 2.369 122.299 119.950 -0.034 0.000 2.359 149 F HA 0.506 5.033 4.527 -0.000 0.000 0.370 149 F C -2.635 173.142 175.800 -0.037 0.000 1.077 149 F CA -2.712 55.252 58.000 -0.060 0.000 1.136 149 F CB 1.094 40.018 39.000 -0.126 0.000 1.387 149 F HN 0.012 nan 8.300 nan 0.000 0.468 150 P HA 0.132 nan 4.420 nan 0.000 0.262 150 P C 0.916 178.253 177.300 0.062 0.000 1.182 150 P CA 1.279 64.400 63.100 0.036 0.000 0.761 150 P CB 0.708 32.404 31.700 -0.006 0.000 0.795 151 G N 2.359 111.191 108.800 0.054 0.000 2.284 151 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.247 151 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.247 151 G C 0.728 175.694 174.900 0.110 0.000 1.012 151 G CA 0.134 45.276 45.100 0.069 0.000 0.618 151 G HN 0.517 nan 8.290 nan 0.000 0.521 152 S N 2.372 118.129 115.700 0.096 0.000 3.811 152 S HA 0.483 4.953 4.470 -0.000 0.000 0.205 152 S C 0.056 174.439 174.600 -0.360 0.000 1.445 152 S CA 0.681 58.903 58.200 0.036 0.000 1.097 152 S CB -0.210 63.006 63.200 0.026 0.000 1.350 152 S HN 0.910 nan 8.310 nan 0.000 0.471 153 D N -1.184 119.108 120.400 -0.179 0.000 2.664 153 D HA 0.217 4.857 4.640 -0.000 0.000 0.292 153 D C 0.817 177.225 176.300 0.179 0.000 1.214 153 D CA -0.975 52.901 54.000 -0.207 0.000 0.932 153 D CB 0.083 40.817 40.800 -0.110 0.000 1.420 153 D HN 0.116 nan 8.370 nan 0.000 0.471 154 I N -3.009 117.649 120.570 0.147 0.000 3.334 154 I HA 0.142 4.312 4.170 -0.000 0.000 0.282 154 I C 0.327 176.455 176.117 0.019 0.000 1.313 154 I CA 0.145 61.531 61.300 0.142 0.000 1.396 154 I CB -0.889 37.158 38.000 0.078 0.000 1.054 154 I HN 0.422 nan 8.210 nan 0.000 0.495 155 N N 0.876 119.556 118.700 -0.033 0.000 2.648 155 N HA -0.184 4.556 4.740 -0.000 0.000 0.265 155 N C 0.156 175.575 175.510 -0.150 0.000 1.100 155 N CA 0.837 53.843 53.050 -0.073 0.000 0.715 155 N CB -0.977 37.508 38.487 -0.003 0.000 0.881 155 N HN 0.377 nan 8.380 nan 0.000 0.548 156 V N 2.295 122.012 119.914 -0.329 0.000 3.604 156 V HA 0.250 4.370 4.120 -0.000 0.000 0.277 156 V C 1.957 177.597 176.094 -0.757 0.000 1.399 156 V CA 0.436 62.402 62.300 -0.557 0.000 1.034 156 V CB -0.033 31.296 31.823 -0.822 0.000 0.824 156 V HN 0.489 nan 8.190 nan 0.000 0.439 157 L N 0.177 121.042 121.223 -0.596 0.000 1.997 157 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 157 L C 2.296 178.757 176.870 -0.681 0.000 1.074 157 L CA 2.418 56.907 54.840 -0.584 0.000 0.763 157 L CB -0.760 41.120 42.059 -0.299 0.000 0.890 157 L HN 0.377 nan 8.230 nan 0.000 0.434 158 D N -0.154 120.068 120.400 -0.297 0.000 2.178 158 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 158 D C 2.380 178.718 176.300 0.064 0.000 0.980 158 D CA 1.080 55.071 54.000 -0.016 0.000 0.842 158 D CB -0.025 40.779 40.800 0.006 0.000 0.948 158 D HN 0.351 nan 8.370 nan 0.000 0.472 159 L N -0.343 120.875 121.223 -0.009 0.000 2.056 159 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 159 L C 2.582 179.532 176.870 0.133 0.000 1.078 159 L CA 0.785 55.654 54.840 0.047 0.000 0.749 159 L CB -0.350 41.680 42.059 -0.048 0.000 0.901 159 L HN 0.119 nan 8.230 nan 0.000 0.433 160 W N -0.281 120.970 121.300 -0.081 0.000 2.358 160 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 160 W C 2.598 179.160 176.519 0.072 0.000 1.208 160 W CA 0.663 57.987 57.345 -0.034 0.000 1.274 160 W CB -1.217 28.216 29.460 -0.045 0.000 1.138 160 W HN 0.180 nan 8.180 nan 0.000 0.515 161 Y N 0.316 120.814 120.300 0.329 0.000 2.274 161 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 161 Y C 1.809 177.804 175.900 0.159 0.000 1.145 161 Y CA 1.019 59.243 58.100 0.207 0.000 1.203 161 Y CB -1.551 37.002 38.460 0.156 0.000 0.984 161 Y HN -0.071 nan 8.280 nan 0.000 0.533 162 N N 0.261 119.141 118.700 0.300 0.000 2.434 162 N HA -0.037 4.703 4.740 -0.000 0.000 0.196 162 N C 0.209 175.818 175.510 0.166 0.000 1.183 162 N CA 0.448 53.619 53.050 0.202 0.000 0.849 162 N CB -0.384 38.204 38.487 0.168 0.000 0.992 162 N HN 0.186 nan 8.380 nan 0.000 0.460 163 N N -0.206 118.610 118.700 0.194 0.000 2.829 163 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 163 N C -1.386 174.193 175.510 0.114 0.000 1.090 163 N CA 0.382 53.520 53.050 0.147 0.000 0.781 163 N CB -1.242 37.312 38.487 0.112 0.000 1.124 163 N HN 0.075 nan 8.380 nan 0.000 0.559 164 I N 1.592 122.243 120.570 0.135 0.000 2.306 164 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 164 I C 1.344 177.523 176.117 0.104 0.000 1.036 164 I CA 0.264 61.621 61.300 0.095 0.000 1.221 164 I CB 0.582 38.632 38.000 0.084 0.000 1.385 164 I HN 0.356 nan 8.210 nan 0.000 0.472 165 T N 0.103 114.647 114.554 -0.017 0.000 3.262 165 T HA 0.305 4.655 4.350 -0.000 0.000 0.300 165 T C 1.037 175.627 174.700 -0.184 0.000 0.959 165 T CA 0.203 62.169 62.100 -0.224 0.000 0.936 165 T CB 0.447 69.001 68.868 -0.523 0.000 1.169 165 T HN 0.857 nan 8.240 nan 0.000 0.532 166 G N 1.477 110.245 108.800 -0.053 0.000 2.159 166 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.256 166 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.256 166 G C 0.407 175.296 174.900 -0.019 0.000 0.977 166 G CA -0.161 44.927 45.100 -0.021 0.000 0.652 166 G HN 1.385 nan 8.290 nan 0.000 0.531 167 A N -0.203 122.601 122.820 -0.027 0.000 2.520 167 A HA 0.630 4.950 4.320 -0.000 0.000 0.245 167 A C 2.018 179.604 177.584 0.004 0.000 1.072 167 A CA 1.921 53.953 52.037 -0.008 0.000 0.761 167 A CB -0.078 18.922 19.000 -0.001 0.000 1.004 167 A HN 2.388 nan 8.150 nan 0.000 0.499 168 G N 1.024 109.826 108.800 0.004 0.000 2.176 168 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.253 168 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.253 168 G C 0.130 175.031 174.900 0.002 0.000 0.979 168 G CA 0.156 45.258 45.100 0.004 0.000 0.641 168 G HN 1.457 nan 8.290 nan 0.000 0.530 169 V N 0.489 120.405 119.914 0.003 0.000 2.630 169 V HA 0.750 4.870 4.120 -0.000 0.000 0.305 169 V C 0.301 176.389 176.094 -0.010 0.000 1.046 169 V CA -0.832 61.469 62.300 0.002 0.000 0.934 169 V CB 2.090 33.923 31.823 0.018 0.000 1.003 169 V HN 0.334 nan 8.190 nan 0.000 0.451 170 V N 2.738 122.635 119.914 -0.028 0.000 2.444 170 V HA 0.802 4.922 4.120 -0.000 0.000 0.294 170 V C 0.117 176.166 176.094 -0.074 0.000 1.022 170 V CA -0.536 61.734 62.300 -0.050 0.000 0.850 170 V CB 1.564 33.343 31.823 -0.073 0.000 0.992 170 V HN 1.014 nan 8.190 nan 0.000 0.426 171 A N 3.846 126.636 122.820 -0.051 0.000 2.318 171 A HA 0.916 5.236 4.320 -0.000 0.000 0.317 171 A C 0.033 177.581 177.584 -0.061 0.000 1.159 171 A CA -0.375 51.627 52.037 -0.059 0.000 0.799 171 A CB 1.260 20.269 19.000 0.015 0.000 1.194 171 A HN 1.289 nan 8.150 nan 0.000 0.479 172 A N 2.484 125.215 122.820 -0.148 0.000 2.292 172 A HA 0.664 4.984 4.320 -0.000 0.000 0.319 172 A C -0.613 177.020 177.584 0.082 0.000 1.206 172 A CA -0.372 51.632 52.037 -0.055 0.000 0.835 172 A CB 0.001 18.889 19.000 -0.187 0.000 1.164 172 A HN 0.672 nan 8.150 nan 0.000 0.505 173 I N 3.145 123.809 120.570 0.157 0.000 2.287 173 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 173 I C -0.103 176.171 176.117 0.262 0.000 1.069 173 I CA 0.045 61.464 61.300 0.197 0.000 1.237 173 I CB 1.377 39.483 38.000 0.176 0.000 1.418 173 I HN 0.307 nan 8.210 nan 0.000 0.481 174 V N 6.561 126.680 119.914 0.340 0.000 2.352 174 V HA 0.250 4.370 4.120 -0.000 0.000 0.253 174 V C 0.267 176.568 176.094 0.345 0.000 1.083 174 V CA 0.218 62.755 62.300 0.396 0.000 0.993 174 V CB -0.276 31.891 31.823 0.574 0.000 1.111 174 V HN 0.742 nan 8.190 nan 0.000 0.490 175 D N 2.536 123.050 120.400 0.189 0.000 3.798 175 D HA 0.134 4.774 4.640 -0.000 0.000 0.296 175 D C -0.141 176.162 176.300 0.005 0.000 1.489 175 D CA -0.081 53.986 54.000 0.112 0.000 0.988 175 D CB 1.765 42.697 40.800 0.221 0.000 1.360 175 D HN 0.519 nan 8.370 nan 0.000 0.641 176 D N -0.066 120.338 120.400 0.007 0.000 2.325 176 D HA 0.361 5.001 4.640 -0.000 0.000 0.225 176 D C 0.825 177.118 176.300 -0.012 0.000 1.096 176 D CA 0.141 54.115 54.000 -0.043 0.000 0.844 176 D CB 0.534 41.279 40.800 -0.092 0.000 0.925 176 D HN 0.667 nan 8.370 nan 0.000 0.513 177 G N -0.463 108.358 108.800 0.035 0.000 2.353 177 G HA2 0.162 4.122 3.960 -0.000 0.000 0.615 177 G HA3 0.162 4.122 3.960 -0.000 0.000 0.615 177 G C -2.011 172.931 174.900 0.069 0.000 1.280 177 G CA -0.598 44.528 45.100 0.044 0.000 1.000 177 G HN 0.446 nan 8.290 nan 0.000 0.516 178 L N 0.147 121.409 121.223 0.064 0.000 2.580 178 L HA 0.509 4.849 4.340 -0.000 0.000 0.266 178 L C -1.117 175.712 176.870 -0.069 0.000 0.955 178 L CA -0.792 54.084 54.840 0.060 0.000 0.886 178 L CB 1.873 44.039 42.059 0.179 0.000 1.263 178 L HN 0.675 nan 8.230 nan 0.000 0.406 179 D N 3.805 124.128 120.400 -0.129 0.000 2.441 179 D HA -0.001 4.639 4.640 -0.000 0.000 0.243 179 D C 0.783 176.874 176.300 -0.348 0.000 1.257 179 D CA 0.052 53.870 54.000 -0.303 0.000 1.027 179 D CB 0.292 40.979 40.800 -0.187 0.000 1.084 179 D HN 0.460 nan 8.370 nan 0.000 0.514 180 Y N 0.747 120.813 120.300 -0.390 0.000 2.680 180 Y HA 0.129 4.679 4.550 0.000 0.000 0.303 180 Y C 1.310 177.020 175.900 -0.317 0.000 1.166 180 Y CA 0.244 57.992 58.100 -0.587 0.000 1.344 180 Y CB -0.294 37.262 38.460 -1.506 0.000 1.002 180 Y HN 0.243 nan 8.280 nan 0.000 0.537 181 E N 0.423 120.369 120.200 -0.422 0.000 2.476 181 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 181 E C 0.273 176.761 176.600 -0.186 0.000 1.021 181 E CA -0.302 55.953 56.400 -0.242 0.000 0.907 181 E CB 0.103 29.618 29.700 -0.309 0.000 0.974 181 E HN 0.369 nan 8.360 nan 0.000 0.489 182 N N 1.677 120.275 118.700 -0.170 0.000 2.492 182 N HA -0.079 4.661 4.740 -0.000 0.000 0.262 182 N C 0.794 176.192 175.510 -0.187 0.000 1.202 182 N CA 0.250 53.224 53.050 -0.126 0.000 0.926 182 N CB 0.949 39.424 38.487 -0.021 0.000 1.078 182 N HN -0.001 nan 8.380 nan 0.000 0.454 183 E N 2.177 122.107 120.200 -0.449 0.000 2.171 183 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 183 E C 0.315 176.748 176.600 -0.278 0.000 0.997 183 E CA 1.398 57.443 56.400 -0.591 0.000 0.810 183 E CB 0.083 28.959 29.700 -1.373 0.000 0.738 183 E HN 0.618 nan 8.360 nan 0.000 0.467 184 D N -0.838 119.536 120.400 -0.045 0.000 2.349 184 D HA 0.072 4.712 4.640 -0.000 0.000 0.215 184 D C 1.562 177.928 176.300 0.111 0.000 1.016 184 D CA 0.223 54.314 54.000 0.152 0.000 0.870 184 D CB 0.371 41.376 40.800 0.342 0.000 0.917 184 D HN 0.156 nan 8.370 nan 0.000 0.524 185 L N -0.098 121.170 121.223 0.076 0.000 2.717 185 L HA 0.130 4.470 4.340 -0.000 0.000 0.239 185 L C 2.210 179.160 176.870 0.134 0.000 1.086 185 L CA -0.048 54.859 54.840 0.111 0.000 0.897 185 L CB 0.086 42.204 42.059 0.100 0.000 1.214 185 L HN -0.083 nan 8.230 nan 0.000 0.508 186 K N 0.434 120.876 120.400 0.070 0.000 2.020 186 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 186 K C 1.585 178.276 176.600 0.153 0.000 1.050 186 K CA 2.189 58.537 56.287 0.101 0.000 0.929 186 K CB -0.480 32.035 32.500 0.024 0.000 0.714 186 K HN 0.050 nan 8.250 nan 0.000 0.443 187 D N 1.172 121.629 120.400 0.096 0.000 2.104 187 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 187 D C 1.457 177.824 176.300 0.112 0.000 0.994 187 D CA 1.221 55.273 54.000 0.088 0.000 0.830 187 D CB -0.299 40.532 40.800 0.052 0.000 0.959 187 D HN 0.255 nan 8.370 nan 0.000 0.452 188 N N -0.355 118.421 118.700 0.127 0.000 2.467 188 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 188 N C 0.133 175.731 175.510 0.146 0.000 1.106 188 N CA -0.146 52.974 53.050 0.117 0.000 0.892 188 N CB -0.277 38.278 38.487 0.112 0.000 0.969 188 N HN 0.197 nan 8.380 nan 0.000 0.454 189 F N 1.704 121.689 119.950 0.058 0.000 2.578 189 F HA 0.043 4.570 4.527 -0.000 0.000 0.376 189 F C 0.343 176.167 175.800 0.040 0.000 1.085 189 F CA -0.844 57.195 58.000 0.065 0.000 1.260 189 F CB 0.463 39.522 39.000 0.098 0.000 1.095 189 F HN -0.086 nan 8.300 nan 0.000 0.573 190 C N 8.231 127.017 119.300 -0.857 0.000 2.258 190 C HA 0.677 5.136 4.460 -0.000 0.000 0.321 190 C C 1.222 175.580 174.990 -1.053 0.000 1.168 190 C CA -0.094 58.508 59.018 -0.695 0.000 1.531 190 C CB -1.118 26.430 27.740 -0.319 0.000 2.095 190 C HN 1.071 nan 8.230 nan 0.000 0.449 191 A N 2.852 125.120 122.820 -0.920 0.000 1.969 191 A HA -0.132 4.187 4.320 -0.000 0.000 0.218 191 A C 2.151 179.648 177.584 -0.146 0.000 1.169 191 A CA 1.844 53.584 52.037 -0.495 0.000 0.635 191 A CB -0.478 18.456 19.000 -0.109 0.000 0.810 191 A HN 0.940 nan 8.150 nan 0.000 0.445 192 E N -0.396 119.733 120.200 -0.118 0.000 2.085 192 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 192 E C 1.681 178.323 176.600 0.069 0.000 0.994 192 E CA 1.113 57.509 56.400 -0.007 0.000 0.801 192 E CB -0.356 29.318 29.700 -0.044 0.000 0.743 192 E HN 0.497 nan 8.360 nan 0.000 0.453 193 G N -0.050 108.762 108.800 0.020 0.000 3.181 193 G HA2 0.071 4.031 3.960 -0.000 0.000 0.219 193 G HA3 0.071 4.031 3.960 -0.000 0.000 0.219 193 G C -0.121 174.993 174.900 0.358 0.000 1.182 193 G CA -0.171 45.002 45.100 0.121 0.000 0.791 193 G HN 0.032 nan 8.290 nan 0.000 0.537 194 S N -0.311 115.592 115.700 0.339 0.000 2.549 194 S HA 0.728 5.198 4.470 -0.000 0.000 0.297 194 S C -1.331 173.424 174.600 0.259 0.000 1.115 194 S CA -0.740 57.642 58.200 0.304 0.000 1.059 194 S CB 1.909 65.251 63.200 0.236 0.000 1.046 194 S HN 0.381 nan 8.310 nan 0.000 0.506 195 W N 1.868 123.029 121.300 -0.233 0.000 3.275 195 W HA 0.247 4.907 4.660 -0.000 0.000 0.306 195 W C -2.341 173.934 176.519 -0.408 0.000 1.259 195 W CA -0.444 56.558 57.345 -0.571 0.000 1.194 195 W CB 1.548 30.113 29.460 -1.491 0.000 1.375 195 W HN 0.582 nan 8.180 nan 0.000 0.564 196 D N 3.334 122.944 120.400 -1.317 0.000 2.460 196 D HA 0.255 4.895 4.640 -0.000 0.000 0.232 196 D C 0.221 176.126 176.300 -0.660 0.000 1.079 196 D CA -0.327 53.243 54.000 -0.716 0.000 0.864 196 D CB 0.451 40.914 40.800 -0.560 0.000 1.048 196 D HN 0.168 nan 8.370 nan 0.000 0.523 197 F N 1.852 121.773 119.950 -0.047 0.000 2.615 197 F HA 0.051 4.578 4.527 -0.000 0.000 0.297 197 F C 2.128 177.938 175.800 0.017 0.000 1.124 197 F CA 0.069 58.139 58.000 0.116 0.000 1.451 197 F CB 0.077 39.165 39.000 0.145 0.000 1.103 197 F HN 0.312 nan 8.300 nan 0.000 0.569 198 N N -0.086 118.672 118.700 0.096 0.000 2.171 198 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 198 N C 0.762 176.266 175.510 -0.010 0.000 1.021 198 N CA 1.317 54.386 53.050 0.031 0.000 0.854 198 N CB -0.199 38.281 38.487 -0.012 0.000 0.994 198 N HN 0.220 nan 8.380 nan 0.000 0.426 199 D N 0.363 120.718 120.400 -0.074 0.000 2.402 199 D HA 0.024 4.664 4.640 -0.000 0.000 0.216 199 D C -0.345 175.883 176.300 -0.121 0.000 1.128 199 D CA -0.178 53.768 54.000 -0.089 0.000 0.833 199 D CB -0.411 40.324 40.800 -0.108 0.000 0.971 199 D HN 0.080 nan 8.370 nan 0.000 0.503 200 N N 1.297 119.928 118.700 -0.115 0.000 2.650 200 N HA -0.219 4.521 4.740 -0.000 0.000 0.272 200 N C -1.140 174.213 175.510 -0.261 0.000 1.058 200 N CA 0.979 53.988 53.050 -0.068 0.000 0.765 200 N CB -0.811 37.725 38.487 0.082 0.000 0.902 200 N HN 0.160 nan 8.380 nan 0.000 0.551 201 T N -0.386 113.688 114.554 -0.800 0.000 2.792 201 T HA 0.387 4.737 4.350 -0.000 0.000 0.303 201 T C 1.072 174.737 174.700 -1.725 0.000 1.310 201 T CA -0.121 61.436 62.100 -0.905 0.000 1.007 201 T CB 0.496 69.095 68.868 -0.449 0.000 1.335 201 T HN 0.337 nan 8.240 nan 0.000 0.504 202 N N 1.230 119.306 118.700 -1.040 0.000 2.216 202 N HA 0.005 4.745 4.740 -0.000 0.000 0.183 202 N C 0.374 175.648 175.510 -0.394 0.000 1.017 202 N CA 0.577 53.229 53.050 -0.663 0.000 0.861 202 N CB -0.365 38.078 38.487 -0.073 0.000 0.986 202 N HN 0.306 nan 8.380 nan 0.000 0.428 203 L N 2.838 123.870 121.223 -0.318 0.000 2.276 203 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 203 L C -1.851 174.956 176.870 -0.105 0.000 1.061 203 L CA -2.135 52.594 54.840 -0.185 0.000 0.807 203 L CB 1.135 43.076 42.059 -0.196 0.000 1.177 203 L HN 0.044 nan 8.230 nan 0.000 0.429 204 P HA -0.003 nan 4.420 nan 0.000 0.235 204 P C -0.098 177.261 177.300 0.098 0.000 1.725 204 P CA -0.295 62.834 63.100 0.048 0.000 0.894 204 P CB -0.045 31.734 31.700 0.132 0.000 1.704 205 K N 1.983 122.459 120.400 0.127 0.000 2.416 205 K HA 0.167 4.487 4.320 -0.000 0.000 0.283 205 K C -2.242 174.315 176.600 -0.071 0.000 1.037 205 K CA -1.689 54.593 56.287 -0.008 0.000 0.995 205 K CB 0.060 32.561 32.500 0.003 0.000 0.938 205 K HN 0.054 nan 8.250 nan 0.000 0.475 206 P HA 0.055 nan 4.420 nan 0.000 0.268 206 P C -0.452 176.803 177.300 -0.075 0.000 1.205 206 P CA -0.020 63.034 63.100 -0.077 0.000 0.771 206 P CB 0.919 32.575 31.700 -0.073 0.000 0.858 207 R N 1.575 122.040 120.500 -0.060 0.000 2.428 207 R HA 0.258 4.598 4.340 -0.000 0.000 0.193 207 R C 0.512 176.787 176.300 -0.041 0.000 0.852 207 R CA -0.158 55.910 56.100 -0.053 0.000 1.055 207 R CB -0.122 30.147 30.300 -0.052 0.000 1.343 207 R HN 0.337 nan 8.270 nan 0.000 0.655 208 L N 1.906 123.103 121.223 -0.043 0.000 2.452 208 L HA 0.081 4.421 4.340 -0.000 0.000 0.267 208 L C 1.693 178.552 176.870 -0.017 0.000 1.188 208 L CA -0.074 54.745 54.840 -0.035 0.000 0.821 208 L CB 1.034 43.064 42.059 -0.049 0.000 1.102 208 L HN 0.247 nan 8.230 nan 0.000 0.470 209 S N -0.533 115.167 115.700 0.000 0.000 2.469 209 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 209 S C 0.910 175.562 174.600 0.088 0.000 0.998 209 S CA 0.983 59.203 58.200 0.035 0.000 0.957 209 S CB -0.324 62.895 63.200 0.032 0.000 0.764 209 S HN 0.854 nan 8.310 nan 0.000 0.514 210 D N 0.035 120.451 120.400 0.026 0.000 2.440 210 D HA 0.090 4.730 4.640 -0.000 0.000 0.216 210 D C -0.644 175.468 176.300 -0.313 0.000 1.150 210 D CA -0.342 53.634 54.000 -0.040 0.000 0.832 210 D CB -0.444 40.312 40.800 -0.072 0.000 0.992 210 D HN 0.099 nan 8.370 nan 0.000 0.502 211 D N 1.085 121.402 120.400 -0.138 0.000 2.801 211 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 211 D C 0.263 176.523 176.300 -0.068 0.000 1.128 211 D CA -0.188 53.726 54.000 -0.144 0.000 1.003 211 D CB -0.382 40.373 40.800 -0.075 0.000 1.110 211 D HN 0.491 nan 8.370 nan 0.000 0.477 212 Y N -2.785 117.527 120.300 0.020 0.000 2.426 212 Y HA 0.225 4.775 4.550 0.000 0.000 0.249 212 Y C 1.855 177.754 175.900 -0.001 0.000 1.103 212 Y CA -0.218 57.877 58.100 -0.007 0.000 1.256 212 Y CB -0.438 38.005 38.460 -0.028 0.000 1.208 212 Y HN 0.171 nan 8.280 nan 0.000 0.519 213 H N 1.269 120.234 119.070 -0.175 0.000 2.290 213 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 213 H C 2.176 177.522 175.328 0.029 0.000 1.087 213 H CA 2.120 58.151 56.048 -0.028 0.000 1.291 213 H CB -0.361 29.336 29.762 -0.108 0.000 1.369 213 H HN 0.576 nan 8.280 nan 0.000 0.492 214 G N -0.827 108.059 108.800 0.143 0.000 2.422 214 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 214 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 214 G C 1.789 176.728 174.900 0.065 0.000 1.146 214 G CA 1.196 46.368 45.100 0.120 0.000 0.769 214 G HN 0.382 nan 8.290 nan 0.000 0.547 215 T N 0.505 115.084 114.554 0.043 0.000 2.821 215 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 215 T C 2.510 177.200 174.700 -0.016 0.000 1.046 215 T CA 0.985 63.101 62.100 0.026 0.000 1.139 215 T CB -0.096 68.786 68.868 0.024 0.000 0.871 215 T HN 0.273 nan 8.240 nan 0.000 0.454 216 R N 0.163 120.599 120.500 -0.106 0.000 2.075 216 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 216 R C 2.738 178.921 176.300 -0.194 0.000 1.126 216 R CA 1.286 57.215 56.100 -0.285 0.000 0.963 216 R CB -0.708 29.148 30.300 -0.741 0.000 0.858 216 R HN 0.366 nan 8.270 nan 0.000 0.435 217 C N 0.225 119.460 119.300 -0.110 0.000 2.440 217 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 217 C C 2.914 177.949 174.990 0.075 0.000 1.295 217 C CA 0.622 59.670 59.018 0.051 0.000 1.738 217 C CB -0.860 26.929 27.740 0.081 0.000 1.987 217 C HN 0.579 nan 8.230 nan 0.000 0.492 218 A N 0.969 123.833 122.820 0.074 0.000 1.902 218 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 218 A C 2.417 180.066 177.584 0.108 0.000 1.181 218 A CA 2.024 54.124 52.037 0.105 0.000 0.623 218 A CB -1.235 17.837 19.000 0.120 0.000 0.818 218 A HN 0.530 nan 8.150 nan 0.000 0.443 219 G N -0.417 108.437 108.800 0.090 0.000 2.422 219 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 219 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 219 G C 1.387 176.367 174.900 0.135 0.000 1.146 219 G CA 0.986 46.152 45.100 0.110 0.000 0.769 219 G HN 0.665 nan 8.290 nan 0.000 0.547 220 E N -0.039 120.232 120.200 0.119 0.000 2.085 220 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 220 E C 2.455 179.155 176.600 0.166 0.000 0.994 220 E CA 0.791 57.276 56.400 0.142 0.000 0.801 220 E CB -0.125 29.626 29.700 0.086 0.000 0.743 220 E HN 0.526 nan 8.360 nan 0.000 0.453 221 I N 0.198 120.850 120.570 0.137 0.000 2.206 221 I HA -0.126 4.044 4.170 -0.000 0.000 0.239 221 I C 1.549 177.754 176.117 0.147 0.000 1.078 221 I CA 0.956 62.335 61.300 0.132 0.000 1.367 221 I CB 0.098 38.163 38.000 0.108 0.000 1.078 221 I HN -0.029 nan 8.210 nan 0.000 0.413 222 A N 0.626 123.532 122.820 0.143 0.000 2.795 222 A HA 0.689 5.009 4.320 -0.000 0.000 0.282 222 A C 0.280 177.958 177.584 0.157 0.000 0.964 222 A CA -0.399 51.725 52.037 0.145 0.000 1.045 222 A CB -0.330 18.740 19.000 0.116 0.000 1.174 222 A HN 0.192 nan 8.150 nan 0.000 0.493 223 A N 0.709 123.630 122.820 0.168 0.000 2.511 223 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 223 A C 0.519 178.186 177.584 0.137 0.000 1.069 223 A CA -0.079 52.051 52.037 0.156 0.000 0.763 223 A CB 0.016 19.112 19.000 0.160 0.000 1.001 223 A HN 0.468 nan 8.150 nan 0.000 0.498 224 K N 1.647 122.114 120.400 0.112 0.000 2.451 224 K HA 0.074 4.394 4.320 -0.000 0.000 0.280 224 K C 0.231 176.813 176.600 -0.031 0.000 1.020 224 K CA 0.627 56.947 56.287 0.056 0.000 1.008 224 K CB 0.297 32.826 32.500 0.048 0.000 0.917 224 K HN 0.662 nan 8.250 nan 0.000 0.478 225 K N 2.503 122.796 120.400 -0.177 0.000 2.098 225 K HA 0.384 4.704 4.320 -0.000 0.000 0.258 225 K C 0.251 176.676 176.600 -0.291 0.000 0.973 225 K CA 0.161 56.220 56.287 -0.380 0.000 0.898 225 K CB 0.896 32.835 32.500 -0.935 0.000 1.057 225 K HN 0.725 nan 8.250 nan 0.000 0.447 226 G N 2.424 111.062 108.800 -0.270 0.000 2.168 226 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 226 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 226 G C 0.051 174.893 174.900 -0.096 0.000 0.997 226 G CA 0.723 45.711 45.100 -0.187 0.000 0.708 226 G HN 0.844 nan 8.290 nan 0.000 0.520 227 N N 0.315 118.985 118.700 -0.050 0.000 2.238 227 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 227 N C 0.660 176.204 175.510 0.056 0.000 1.133 227 N CA 0.046 53.097 53.050 0.001 0.000 0.854 227 N CB -0.350 38.144 38.487 0.011 0.000 1.041 227 N HN 0.457 nan 8.380 nan 0.000 0.510 228 N N -0.568 118.154 118.700 0.037 0.000 2.708 228 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 228 N C -1.634 173.964 175.510 0.147 0.000 1.097 228 N CA 0.481 53.566 53.050 0.059 0.000 0.710 228 N CB -1.661 36.852 38.487 0.044 0.000 1.032 228 N HN 0.500 nan 8.380 nan 0.000 0.551 229 F N 0.022 119.958 119.950 -0.023 0.000 2.529 229 F HA 0.512 5.039 4.527 0.000 0.000 0.320 229 F C 1.264 177.067 175.800 0.005 0.000 1.118 229 F CA 0.110 58.105 58.000 -0.009 0.000 0.915 229 F CB 0.575 39.568 39.000 -0.012 0.000 1.161 229 F HN 0.296 nan 8.300 nan 0.000 0.445 230 c N 1.952 120.193 118.600 -0.598 0.000 0.168 230 c HA -0.164 4.406 4.570 -0.000 0.000 0.017 230 c C 1.512 175.546 174.090 -0.093 0.000 0.171 230 c CA 0.890 56.984 56.329 -0.392 0.000 0.499 230 c CB -1.499 40.713 42.510 -0.497 0.000 3.212 230 c HN 1.193 nan 8.230 nan 0.000 1.118 231 G N -1.124 107.673 108.800 -0.004 0.000 2.940 231 G HA2 0.611 4.571 3.960 -0.000 0.000 0.164 231 G HA3 0.611 4.571 3.960 -0.000 0.000 0.164 231 G C -1.046 173.923 174.900 0.115 0.000 1.326 231 G CA 0.417 45.579 45.100 0.105 0.000 1.020 231 G HN 1.036 nan 8.290 nan 0.000 0.586 232 V N -0.542 119.484 119.914 0.187 0.000 2.876 232 V HA 0.709 4.829 4.120 -0.000 0.000 0.312 232 V C 0.660 176.913 176.094 0.264 0.000 1.085 232 V CA -0.314 62.072 62.300 0.144 0.000 0.945 232 V CB 1.684 33.519 31.823 0.020 0.000 1.017 232 V HN 1.017 nan 8.190 nan 0.000 0.428 233 G N 1.148 110.108 108.800 0.266 0.000 2.477 233 G HA2 0.464 4.424 3.960 -0.000 0.000 0.304 233 G HA3 0.464 4.424 3.960 -0.000 0.000 0.304 233 G C 0.913 176.078 174.900 0.441 0.000 1.175 233 G CA -0.259 45.028 45.100 0.311 0.000 0.907 233 G HN 0.533 nan 8.290 nan 0.000 0.509 234 V N 0.919 121.063 119.914 0.383 0.000 2.343 234 V HA 0.015 4.135 4.120 -0.000 0.000 0.247 234 V C 1.972 178.297 176.094 0.386 0.000 1.051 234 V CA 2.122 64.671 62.300 0.415 0.000 1.036 234 V CB -0.542 31.410 31.823 0.215 0.000 0.654 234 V HN 0.799 nan 8.190 nan 0.000 0.451 235 G N -1.026 107.885 108.800 0.185 0.000 4.662 235 G HA2 0.323 4.282 3.960 -0.000 0.000 0.328 235 G HA3 0.323 4.282 3.960 -0.000 0.000 0.328 235 G C 0.378 175.245 174.900 -0.055 0.000 1.451 235 G CA -0.283 44.824 45.100 0.011 0.000 1.154 235 G HN 0.575 nan 8.290 nan 0.000 0.547 236 Y N -1.009 119.313 120.300 0.036 0.000 2.651 236 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 236 Y C 1.422 177.302 175.900 -0.034 0.000 1.151 236 Y CA 0.921 58.997 58.100 -0.041 0.000 1.362 236 Y CB -0.326 38.026 38.460 -0.181 0.000 0.973 236 Y HN 0.410 nan 8.280 nan 0.000 0.561 237 N N -0.014 118.642 118.700 -0.073 0.000 2.184 237 N HA 0.377 5.117 4.740 -0.000 0.000 0.206 237 N C 0.229 175.739 175.510 0.000 0.000 1.151 237 N CA -0.023 53.031 53.050 0.007 0.000 0.878 237 N CB 0.376 38.842 38.487 -0.035 0.000 1.014 237 N HN 0.343 nan 8.380 nan 0.000 0.512 238 A N 0.798 123.617 122.820 -0.000 0.000 2.287 238 A HA 0.381 4.701 4.320 -0.000 0.000 0.273 238 A C 0.063 177.665 177.584 0.031 0.000 1.091 238 A CA -0.054 51.991 52.037 0.014 0.000 0.817 238 A CB 0.600 19.613 19.000 0.022 0.000 1.069 238 A HN -0.041 nan 8.150 nan 0.000 0.492 239 K N 0.602 121.011 120.400 0.016 0.000 2.123 239 K HA 0.562 4.882 4.320 -0.000 0.000 0.259 239 K C -0.632 175.976 176.600 0.014 0.000 0.960 239 K CA -0.155 56.137 56.287 0.009 0.000 0.872 239 K CB 1.386 33.868 32.500 -0.028 0.000 1.079 239 K HN 0.680 nan 8.250 nan 0.000 0.440 240 I N -1.288 119.305 120.570 0.039 0.000 2.498 240 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 240 I C -0.005 176.149 176.117 0.061 0.000 1.032 240 I CA -0.747 60.595 61.300 0.069 0.000 1.073 240 I CB 2.164 40.246 38.000 0.137 0.000 1.251 240 I HN 0.450 nan 8.210 nan 0.000 0.426 241 S N 3.395 119.122 115.700 0.045 0.000 2.664 241 S HA 0.929 5.399 4.470 -0.000 0.000 0.304 241 S C -0.132 174.598 174.600 0.218 0.000 1.099 241 S CA -0.681 57.549 58.200 0.051 0.000 1.003 241 S CB 1.841 65.038 63.200 -0.004 0.000 1.092 241 S HN 1.074 nan 8.310 nan 0.000 0.525 242 G N 0.208 109.199 108.800 0.319 0.000 2.609 242 G HA2 0.659 4.618 3.960 -0.000 0.000 0.308 242 G HA3 0.659 4.618 3.960 -0.000 0.000 0.308 242 G C -1.109 173.948 174.900 0.262 0.000 1.369 242 G CA -0.811 44.469 45.100 0.301 0.000 0.958 242 G HN 0.741 nan 8.290 nan 0.000 0.499 243 I N 2.132 122.861 120.570 0.265 0.000 2.437 243 I HA 0.318 4.488 4.170 -0.000 0.000 0.279 243 I C 0.337 176.596 176.117 0.238 0.000 1.028 243 I CA -0.707 60.772 61.300 0.298 0.000 1.142 243 I CB 1.636 39.897 38.000 0.435 0.000 1.266 243 I HN 0.341 nan 8.210 nan 0.000 0.461 244 R N 7.044 127.642 120.500 0.162 0.000 2.242 244 R HA 0.379 4.719 4.340 -0.000 0.000 0.334 244 R C 0.677 177.053 176.300 0.126 0.000 1.071 244 R CA 0.181 56.335 56.100 0.090 0.000 0.922 244 R CB 0.457 30.762 30.300 0.008 0.000 1.023 244 R HN 0.844 nan 8.270 nan 0.000 0.458 245 I N 1.042 121.624 120.570 0.020 0.000 4.864 245 I HA 0.080 4.250 4.170 -0.000 0.000 0.337 245 I C 0.219 176.229 176.117 -0.178 0.000 1.283 245 I CA -0.232 61.039 61.300 -0.048 0.000 1.350 245 I CB 0.393 38.311 38.000 -0.136 0.000 1.412 245 I HN 0.471 nan 8.210 nan 0.000 0.487 246 L N 1.105 122.198 121.223 -0.216 0.000 2.558 246 L HA 0.255 4.595 4.340 -0.000 0.000 0.225 246 L C 1.233 178.003 176.870 -0.166 0.000 1.128 246 L CA 0.317 55.005 54.840 -0.253 0.000 0.868 246 L CB -0.051 41.826 42.059 -0.304 0.000 1.006 246 L HN 0.137 nan 8.230 nan 0.000 0.454 247 S N 0.924 116.554 115.700 -0.116 0.000 2.871 247 S HA 0.445 4.915 4.470 -0.000 0.000 0.254 247 S C 0.632 175.187 174.600 -0.074 0.000 1.088 247 S CA 0.329 58.473 58.200 -0.093 0.000 1.166 247 S CB -0.235 62.920 63.200 -0.075 0.000 0.826 247 S HN 0.606 nan 8.310 nan 0.000 0.471 248 G N 0.684 109.435 108.800 -0.082 0.000 2.347 248 G HA2 0.101 4.061 3.960 -0.000 0.000 0.321 248 G HA3 0.101 4.061 3.960 -0.000 0.000 0.321 248 G C -2.149 172.715 174.900 -0.060 0.000 1.412 248 G CA -1.127 43.937 45.100 -0.059 0.000 0.990 248 G HN 0.139 nan 8.290 nan 0.000 0.637 249 D N 0.168 120.544 120.400 -0.041 0.000 2.382 249 D HA 0.580 5.220 4.640 -0.000 0.000 0.245 249 D C 0.890 177.177 176.300 -0.021 0.000 1.120 249 D CA 0.606 54.585 54.000 -0.035 0.000 0.890 249 D CB 1.296 42.084 40.800 -0.020 0.000 1.201 249 D HN 0.786 nan 8.370 nan 0.000 0.433 250 I N -2.588 117.966 120.570 -0.028 0.000 3.074 250 I HA 0.518 4.688 4.170 -0.000 0.000 0.310 250 I C 0.201 176.310 176.117 -0.013 0.000 1.153 250 I CA -1.046 60.248 61.300 -0.011 0.000 0.993 250 I CB 2.044 40.028 38.000 -0.026 0.000 1.237 250 I HN 0.220 nan 8.210 nan 0.000 0.443 251 T N -0.967 113.587 114.554 0.000 0.000 2.828 251 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 251 T C 1.327 176.017 174.700 -0.017 0.000 1.019 251 T CA 0.192 62.292 62.100 0.000 0.000 1.031 251 T CB 1.066 69.942 68.868 0.013 0.000 1.001 251 T HN 0.918 nan 8.240 nan 0.000 0.531 252 T N -1.952 112.598 114.554 -0.005 0.000 2.915 252 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 252 T C 1.585 176.269 174.700 -0.028 0.000 1.071 252 T CA 1.258 63.355 62.100 -0.005 0.000 1.132 252 T CB -0.551 68.321 68.868 0.008 0.000 0.878 252 T HN 0.792 nan 8.240 nan 0.000 0.479 253 E N 1.060 121.245 120.200 -0.024 0.000 2.077 253 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 253 E C 1.673 178.230 176.600 -0.072 0.000 0.989 253 E CA 1.537 57.919 56.400 -0.029 0.000 0.800 253 E CB -0.170 29.528 29.700 -0.002 0.000 0.746 253 E HN 0.451 nan 8.360 nan 0.000 0.452 254 D N 0.206 120.550 120.400 -0.094 0.000 2.144 254 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 254 D C 1.746 177.780 176.300 -0.444 0.000 0.978 254 D CA 0.741 54.586 54.000 -0.258 0.000 0.833 254 D CB -0.164 40.568 40.800 -0.114 0.000 0.961 254 D HN 0.320 nan 8.370 nan 0.000 0.470 255 E N 0.399 120.464 120.200 -0.224 0.000 2.051 255 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 255 E C 1.977 178.510 176.600 -0.111 0.000 0.991 255 E CA 1.050 57.355 56.400 -0.158 0.000 0.799 255 E CB 0.027 29.714 29.700 -0.021 0.000 0.748 255 E HN 0.155 nan 8.360 nan 0.000 0.449 256 A N 1.215 123.986 122.820 -0.082 0.000 1.908 256 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 256 A C 2.386 179.923 177.584 -0.079 0.000 1.181 256 A CA 1.972 53.974 52.037 -0.059 0.000 0.627 256 A CB -0.792 18.175 19.000 -0.055 0.000 0.818 256 A HN 0.419 nan 8.150 nan 0.000 0.445 257 A N 0.248 122.987 122.820 -0.134 0.000 1.933 257 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 257 A C 2.508 180.073 177.584 -0.032 0.000 1.175 257 A CA 2.295 54.290 52.037 -0.070 0.000 0.628 257 A CB -0.948 18.025 19.000 -0.046 0.000 0.814 257 A HN 1.029 nan 8.150 nan 0.000 0.444 258 S N 0.039 115.524 115.700 -0.358 0.000 2.383 258 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 258 S C 1.727 176.454 174.600 0.212 0.000 1.026 258 S CA 1.350 59.504 58.200 -0.077 0.000 0.981 258 S CB -0.684 62.333 63.200 -0.305 0.000 0.818 258 S HN 0.437 nan 8.310 nan 0.000 0.472 259 L N 1.184 122.459 121.223 0.087 0.000 2.551 259 L HA 0.237 4.577 4.340 -0.000 0.000 0.228 259 L C 1.752 178.495 176.870 -0.213 0.000 1.153 259 L CA 0.820 55.671 54.840 0.018 0.000 0.851 259 L CB -0.442 41.645 42.059 0.046 0.000 0.959 259 L HN 0.581 nan 8.230 nan 0.000 0.451 260 I N -6.247 114.319 120.570 -0.006 0.000 4.160 260 I HA 0.137 4.307 4.170 -0.000 0.000 0.325 260 I C 0.323 176.561 176.117 0.202 0.000 1.455 260 I CA -0.738 60.581 61.300 0.032 0.000 1.142 260 I CB -0.059 37.950 38.000 0.016 0.000 1.262 260 I HN -0.157 nan 8.210 nan 0.000 0.483 261 Y N 3.492 123.948 120.300 0.259 0.000 2.511 261 Y HA 0.423 4.973 4.550 -0.000 0.000 0.332 261 Y C 1.496 177.570 175.900 0.290 0.000 1.177 261 Y CA 1.075 59.347 58.100 0.287 0.000 1.422 261 Y CB 0.729 39.441 38.460 0.420 0.000 1.271 261 Y HN 0.427 nan 8.280 nan 0.000 0.550 262 G N 5.515 113.840 108.800 -0.791 0.000 2.273 262 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.280 262 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.280 262 G C 0.619 175.462 174.900 -0.094 0.000 1.047 262 G CA 0.426 45.253 45.100 -0.454 0.000 0.869 262 G HN 0.789 nan 8.290 nan 0.000 0.502 263 L N -0.027 121.185 121.223 -0.018 0.000 2.187 263 L HA 0.030 4.370 4.340 -0.000 0.000 0.213 263 L C 2.096 178.977 176.870 0.018 0.000 1.100 263 L CA 2.624 57.513 54.840 0.082 0.000 0.765 263 L CB -0.168 41.930 42.059 0.065 0.000 0.904 263 L HN 0.292 nan 8.230 nan 0.000 0.437 264 D N -1.897 118.480 120.400 -0.037 0.000 2.312 264 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 264 D C 2.088 178.366 176.300 -0.037 0.000 0.964 264 D CA 1.171 55.150 54.000 -0.034 0.000 0.877 264 D CB 0.328 41.098 40.800 -0.050 0.000 0.924 264 D HN 0.328 nan 8.370 nan 0.000 0.515 265 V N -0.402 119.481 119.914 -0.053 0.000 3.219 265 V HA 0.128 4.248 4.120 -0.000 0.000 0.240 265 V C -0.300 175.747 176.094 -0.078 0.000 1.222 265 V CA -0.118 62.146 62.300 -0.060 0.000 1.181 265 V CB 0.228 32.009 31.823 -0.070 0.000 0.941 265 V HN -0.047 nan 8.190 nan 0.000 0.471 266 N N 2.575 121.211 118.700 -0.106 0.000 2.420 266 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 266 N C 0.086 175.472 175.510 -0.207 0.000 1.144 266 N CA 0.296 53.205 53.050 -0.235 0.000 0.952 266 N CB 1.308 39.510 38.487 -0.475 0.000 1.081 266 N HN 0.475 nan 8.380 nan 0.000 0.480 267 D N 1.557 121.855 120.400 -0.170 0.000 2.201 267 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 267 D C 0.507 176.737 176.300 -0.117 0.000 0.961 267 D CA 0.957 54.904 54.000 -0.089 0.000 0.861 267 D CB 0.926 41.703 40.800 -0.038 0.000 0.997 267 D HN 0.451 nan 8.370 nan 0.000 0.486 268 I N -0.062 120.393 120.570 -0.191 0.000 2.608 268 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 268 I C -1.240 174.707 176.117 -0.283 0.000 1.049 268 I CA -0.881 60.338 61.300 -0.136 0.000 1.063 268 I CB 2.124 40.129 38.000 0.009 0.000 1.248 268 I HN -0.235 nan 8.210 nan 0.000 0.424 269 Y N 3.520 123.761 120.300 -0.099 0.000 2.388 269 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 269 Y C 0.398 176.318 175.900 0.033 0.000 0.963 269 Y CA -0.450 57.646 58.100 -0.006 0.000 1.240 269 Y CB 1.963 40.414 38.460 -0.014 0.000 1.118 269 Y HN 0.435 nan 8.280 nan 0.000 0.484 270 S N 3.369 119.159 115.700 0.151 0.000 2.430 270 S HA 0.453 4.923 4.470 -0.000 0.000 0.289 270 S C -0.865 173.744 174.600 0.015 0.000 1.143 270 S CA -0.433 57.813 58.200 0.077 0.000 1.067 270 S CB -0.229 63.028 63.200 0.094 0.000 0.964 270 S HN 0.728 nan 8.310 nan 0.000 0.485 271 C N 4.730 123.847 119.300 -0.305 0.000 2.335 271 C HA 0.442 4.902 4.460 -0.000 0.000 0.318 271 C C 0.682 175.280 174.990 -0.653 0.000 1.150 271 C CA -0.886 57.724 59.018 -0.681 0.000 1.466 271 C CB -0.063 26.554 27.740 -1.872 0.000 2.024 271 C HN 0.828 nan 8.230 nan 0.000 0.429 272 S N 4.410 120.065 115.700 -0.074 0.000 3.548 272 S HA 0.382 4.852 4.470 -0.000 0.000 0.195 272 S C -0.259 174.506 174.600 0.275 0.000 1.432 272 S CA -0.469 57.805 58.200 0.124 0.000 1.087 272 S CB -0.298 63.102 63.200 0.333 0.000 1.337 272 S HN 0.891 nan 8.310 nan 0.000 0.505 273 W N -0.869 120.461 121.300 0.050 0.000 2.926 273 W HA 0.674 5.334 4.660 -0.000 0.000 0.361 273 W C -0.284 176.291 176.519 0.093 0.000 1.195 273 W CA -0.951 56.408 57.345 0.023 0.000 1.177 273 W CB 0.513 29.941 29.460 -0.053 0.000 1.453 273 W HN 0.375 nan 8.180 nan 0.000 0.571 274 G N 0.203 109.233 108.800 0.383 0.000 2.317 274 G HA2 0.450 4.410 3.960 -0.000 0.000 0.293 274 G HA3 0.450 4.410 3.960 -0.000 0.000 0.293 274 G C -3.302 171.684 174.900 0.143 0.000 1.287 274 G CA -1.006 44.191 45.100 0.163 0.000 0.850 274 G HN 0.274 nan 8.290 nan 0.000 0.515 275 P HA 0.444 nan 4.420 nan 0.000 0.269 275 P C 0.388 177.664 177.300 -0.040 0.000 1.217 275 P CA 0.500 63.655 63.100 0.093 0.000 0.783 275 P CB 0.464 32.277 31.700 0.189 0.000 0.898 276 A N 1.929 124.598 122.820 -0.253 0.000 2.567 276 A HA -0.009 4.311 4.320 -0.000 0.000 0.240 276 A C 0.360 177.807 177.584 -0.228 0.000 1.053 276 A CA 0.308 52.144 52.037 -0.335 0.000 0.755 276 A CB -0.392 18.219 19.000 -0.649 0.000 0.978 276 A HN 0.462 nan 8.150 nan 0.000 0.507 277 D N 1.995 122.339 120.400 -0.094 0.000 3.134 277 D HA 0.098 4.738 4.640 -0.000 0.000 0.248 277 D C 0.316 176.606 176.300 -0.017 0.000 1.273 277 D CA 0.235 54.221 54.000 -0.023 0.000 0.904 277 D CB 0.353 41.163 40.800 0.016 0.000 1.089 277 D HN 0.683 nan 8.370 nan 0.000 0.478 278 D N -1.159 119.227 120.400 -0.023 0.000 2.339 278 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 278 D C 1.528 177.843 176.300 0.025 0.000 1.050 278 D CA 0.038 54.049 54.000 0.018 0.000 0.856 278 D CB -0.062 40.772 40.800 0.056 0.000 0.922 278 D HN 0.168 nan 8.370 nan 0.000 0.518 279 G N 0.858 109.666 108.800 0.013 0.000 2.160 279 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 279 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 279 G C 0.998 175.870 174.900 -0.047 0.000 1.008 279 G CA 0.455 45.531 45.100 -0.040 0.000 0.724 279 G HN 0.484 nan 8.290 nan 0.000 0.514 280 R N -1.506 119.015 120.500 0.035 0.000 2.507 280 R HA 0.189 4.529 4.340 -0.000 0.000 0.230 280 R C 0.513 176.807 176.300 -0.010 0.000 0.897 280 R CA -0.257 55.844 56.100 0.001 0.000 1.006 280 R CB 0.411 30.721 30.300 0.016 0.000 1.341 280 R HN 0.500 nan 8.270 nan 0.000 0.604 281 H N 0.407 119.445 119.070 -0.054 0.000 2.607 281 H HA 0.288 4.844 4.556 -0.000 0.000 0.367 281 H C -0.768 174.520 175.328 -0.067 0.000 1.181 281 H CA 0.102 56.122 56.048 -0.047 0.000 1.402 281 H CB 1.014 30.775 29.762 -0.002 0.000 1.474 281 H HN -0.125 nan 8.280 nan 0.000 0.596 282 L N 2.925 124.105 121.223 -0.072 0.000 2.563 282 L HA 0.270 4.610 4.340 -0.000 0.000 0.259 282 L C -1.290 175.388 176.870 -0.320 0.000 1.034 282 L CA -0.121 54.513 54.840 -0.344 0.000 0.899 282 L CB 0.364 42.110 42.059 -0.522 0.000 1.159 282 L HN 0.872 nan 8.230 nan 0.000 0.456 283 Q N 2.489 122.227 119.800 -0.103 0.000 2.472 283 Q HA 0.902 5.242 4.340 -0.000 0.000 0.281 283 Q C -1.286 174.944 176.000 0.384 0.000 0.997 283 Q CA -0.645 55.255 55.803 0.162 0.000 0.828 283 Q CB 2.177 31.030 28.738 0.192 0.000 1.443 283 Q HN 0.510 nan 8.270 nan 0.000 0.390 284 G N 0.667 109.671 108.800 0.341 0.000 2.975 284 G HA2 0.723 4.683 3.960 -0.000 0.000 0.291 284 G HA3 0.723 4.683 3.960 -0.000 0.000 0.291 284 G C -2.965 171.831 174.900 -0.174 0.000 1.334 284 G CA -1.412 43.727 45.100 0.066 0.000 0.843 284 G HN 0.503 nan 8.290 nan 0.000 0.548 285 P HA 0.247 nan 4.420 nan 0.000 0.272 285 P C 0.282 177.474 177.300 -0.180 0.000 1.223 285 P CA -0.240 62.580 63.100 -0.467 0.000 0.784 285 P CB 0.984 32.289 31.700 -0.659 0.000 0.923 286 S N 0.426 116.085 115.700 -0.069 0.000 2.624 286 S HA 0.130 4.600 4.470 -0.000 0.000 0.263 286 S C 0.777 175.325 174.600 -0.085 0.000 1.287 286 S CA -0.356 57.815 58.200 -0.048 0.000 0.990 286 S CB 0.318 63.512 63.200 -0.009 0.000 0.950 286 S HN 0.330 nan 8.310 nan 0.000 0.561 287 D N 0.102 120.457 120.400 -0.074 0.000 2.221 287 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 287 D C 1.635 177.884 176.300 -0.084 0.000 0.982 287 D CA 0.726 54.674 54.000 -0.087 0.000 0.857 287 D CB -0.363 40.395 40.800 -0.070 0.000 0.934 287 D HN 0.376 nan 8.370 nan 0.000 0.475 288 L N 0.203 121.387 121.223 -0.064 0.000 2.056 288 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 288 L C 2.347 179.172 176.870 -0.074 0.000 1.078 288 L CA 1.027 55.831 54.840 -0.060 0.000 0.749 288 L CB -0.323 41.712 42.059 -0.039 0.000 0.901 288 L HN -0.107 nan 8.230 nan 0.000 0.433 289 V N -0.819 119.054 119.914 -0.069 0.000 2.427 289 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 289 V C 2.440 178.449 176.094 -0.142 0.000 1.051 289 V CA 1.454 63.711 62.300 -0.072 0.000 1.048 289 V CB -0.579 31.238 31.823 -0.009 0.000 0.666 289 V HN 0.416 nan 8.190 nan 0.000 0.456 290 K N 0.041 120.342 120.400 -0.166 0.000 2.147 290 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 290 K C 2.221 178.693 176.600 -0.214 0.000 1.049 290 K CA 1.313 57.479 56.287 -0.203 0.000 0.936 290 K CB -0.167 32.220 32.500 -0.189 0.000 0.722 290 K HN 0.419 nan 8.250 nan 0.000 0.446 291 K N 0.240 120.537 120.400 -0.172 0.000 2.103 291 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 291 K C 2.168 178.651 176.600 -0.195 0.000 1.052 291 K CA 0.958 57.143 56.287 -0.170 0.000 0.945 291 K CB -0.030 32.401 32.500 -0.115 0.000 0.722 291 K HN 0.102 nan 8.250 nan 0.000 0.443 292 A N 1.544 124.261 122.820 -0.173 0.000 1.902 292 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 292 A C 2.105 179.540 177.584 -0.248 0.000 1.181 292 A CA 1.219 53.158 52.037 -0.163 0.000 0.623 292 A CB -0.631 18.299 19.000 -0.117 0.000 0.818 292 A HN 0.144 nan 8.150 nan 0.000 0.443 293 L N -0.576 120.432 121.223 -0.359 0.000 2.046 293 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 293 L C 2.545 179.016 176.870 -0.665 0.000 1.077 293 L CA 1.188 55.689 54.840 -0.564 0.000 0.747 293 L CB -0.648 41.085 42.059 -0.543 0.000 0.896 293 L HN 0.247 nan 8.230 nan 0.000 0.432 294 V N 0.162 119.645 119.914 -0.718 0.000 2.332 294 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 294 V C 2.587 178.403 176.094 -0.463 0.000 1.055 294 V CA 2.070 63.880 62.300 -0.818 0.000 1.038 294 V CB -0.555 30.945 31.823 -0.538 0.000 0.651 294 V HN 0.462 nan 8.190 nan 0.000 0.450 295 K N 0.152 120.378 120.400 -0.290 0.000 2.097 295 K HA -0.134 4.185 4.320 -0.000 0.000 0.206 295 K C 2.164 178.689 176.600 -0.124 0.000 1.049 295 K CA 1.574 57.764 56.287 -0.162 0.000 0.933 295 K CB -0.574 31.860 32.500 -0.109 0.000 0.717 295 K HN 0.484 nan 8.250 nan 0.000 0.442 296 G N 0.717 109.452 108.800 -0.109 0.000 2.440 296 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 296 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 296 G C 1.422 176.306 174.900 -0.027 0.000 1.154 296 G CA 1.213 46.331 45.100 0.031 0.000 0.767 296 G HN 0.332 nan 8.290 nan 0.000 0.552 297 V N -2.190 117.589 119.914 -0.224 0.000 3.129 297 V HA 0.093 4.213 4.120 -0.000 0.000 0.259 297 V C 2.360 178.310 176.094 -0.239 0.000 1.116 297 V CA 2.070 64.093 62.300 -0.462 0.000 1.127 297 V CB -0.395 30.646 31.823 -1.303 0.000 0.742 297 V HN 0.194 nan 8.190 nan 0.000 0.474 298 T N 0.650 115.114 114.554 -0.151 0.000 2.901 298 T HA 0.071 4.421 4.350 -0.000 0.000 0.252 298 T C 1.695 176.416 174.700 0.035 0.000 1.035 298 T CA 1.648 63.743 62.100 -0.009 0.000 1.142 298 T CB -0.002 68.846 68.868 -0.032 0.000 0.869 298 T HN 0.630 nan 8.240 nan 0.000 0.442 299 E N 0.406 120.610 120.200 0.007 0.000 2.413 299 E HA 0.236 4.586 4.350 -0.000 0.000 0.203 299 E C 1.181 177.803 176.600 0.037 0.000 0.957 299 E CA -0.320 56.095 56.400 0.025 0.000 0.950 299 E CB 0.324 30.029 29.700 0.008 0.000 0.957 299 E HN 0.352 nan 8.360 nan 0.000 0.497 300 G N 1.133 109.957 108.800 0.039 0.000 2.559 300 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.235 300 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.235 300 G C -0.109 174.833 174.900 0.070 0.000 1.266 300 G CA -0.231 44.906 45.100 0.061 0.000 0.847 300 G HN 0.198 nan 8.290 nan 0.000 0.583 301 R N 0.908 121.444 120.500 0.060 0.000 3.251 301 R HA -0.160 4.180 4.340 -0.000 0.000 0.249 301 R C -0.300 176.037 176.300 0.060 0.000 0.949 301 R CA 0.658 56.791 56.100 0.056 0.000 0.645 301 R CB -1.376 28.966 30.300 0.070 0.000 1.065 301 R HN 0.852 nan 8.270 nan 0.000 0.452 302 D N -0.812 119.616 120.400 0.047 0.000 2.689 302 D HA -0.205 4.435 4.640 -0.000 0.000 0.237 302 D C 0.006 176.342 176.300 0.061 0.000 1.148 302 D CA 1.572 55.599 54.000 0.045 0.000 0.656 302 D CB -0.972 39.851 40.800 0.038 0.000 1.050 302 D HN 0.600 nan 8.370 nan 0.000 0.426 303 S N -2.281 113.462 115.700 0.071 0.000 2.857 303 S HA -0.279 4.190 4.470 -0.000 0.000 0.268 303 S C 1.363 176.048 174.600 0.140 0.000 1.297 303 S CA 1.637 59.893 58.200 0.093 0.000 1.280 303 S CB -0.635 62.612 63.200 0.078 0.000 1.562 303 S HN 0.552 nan 8.310 nan 0.000 0.661 304 K N 0.933 121.420 120.400 0.145 0.000 2.314 304 K HA 0.350 4.670 4.320 -0.000 0.000 0.198 304 K C 0.971 177.759 176.600 0.314 0.000 1.045 304 K CA 0.678 57.081 56.287 0.195 0.000 0.988 304 K CB 0.269 32.855 32.500 0.143 0.000 0.783 304 K HN 0.669 nan 8.250 nan 0.000 0.484 305 G N 1.050 109.992 108.800 0.236 0.000 3.225 305 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 305 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 305 G C -0.556 174.442 174.900 0.164 0.000 1.105 305 G CA -0.577 44.651 45.100 0.215 0.000 0.831 305 G HN 0.274 nan 8.290 nan 0.000 0.578 306 A N 2.765 125.622 122.820 0.061 0.000 2.386 306 A HA 0.696 5.016 4.320 -0.000 0.000 0.248 306 A C 0.716 178.275 177.584 -0.043 0.000 1.082 306 A CA -0.251 51.785 52.037 -0.001 0.000 0.789 306 A CB 0.278 19.260 19.000 -0.031 0.000 1.025 306 A HN 1.176 nan 8.150 nan 0.000 0.490 307 I N 1.669 122.203 120.570 -0.060 0.000 2.312 307 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 307 I C -0.966 175.120 176.117 -0.051 0.000 1.008 307 I CA -0.172 61.130 61.300 0.004 0.000 1.226 307 I CB -0.083 37.899 38.000 -0.030 0.000 1.371 307 I HN 0.495 nan 8.210 nan 0.000 0.468 308 Y N 5.125 125.569 120.300 0.240 0.000 2.328 308 Y HA 0.467 5.017 4.550 -0.000 0.000 0.337 308 Y C 0.273 176.339 175.900 0.276 0.000 1.008 308 Y CA -0.713 57.550 58.100 0.271 0.000 1.129 308 Y CB 1.740 40.373 38.460 0.289 0.000 1.185 308 Y HN 0.222 nan 8.280 nan 0.000 0.476 309 V N 5.265 125.376 119.914 0.328 0.000 2.409 309 V HA 0.385 4.505 4.120 -0.000 0.000 0.291 309 V C -0.783 175.349 176.094 0.064 0.000 1.020 309 V CA -1.051 61.410 62.300 0.268 0.000 0.848 309 V CB 0.932 32.909 31.823 0.257 0.000 0.990 309 V HN 0.517 nan 8.190 nan 0.000 0.430 310 F N 2.469 122.482 119.950 0.106 0.000 2.495 310 F HA 0.754 5.281 4.527 -0.000 0.000 0.327 310 F C 0.653 176.472 175.800 0.032 0.000 1.103 310 F CA -0.578 57.421 58.000 -0.003 0.000 0.949 310 F CB 1.867 40.847 39.000 -0.034 0.000 1.142 310 F HN 0.569 nan 8.300 nan 0.000 0.457 311 A N 1.555 124.458 122.820 0.137 0.000 2.440 311 A HA 0.332 4.652 4.320 -0.000 0.000 0.251 311 A C 1.140 178.831 177.584 0.179 0.000 1.089 311 A CA 0.281 52.401 52.037 0.137 0.000 0.779 311 A CB 0.169 19.231 19.000 0.103 0.000 1.022 311 A HN 0.967 nan 8.150 nan 0.000 0.492 312 S N 2.148 117.946 115.700 0.163 0.000 2.419 312 S HA 0.335 4.805 4.470 -0.000 0.000 0.233 312 S C 1.018 175.711 174.600 0.154 0.000 1.016 312 S CA 0.813 59.108 58.200 0.158 0.000 0.974 312 S CB -0.694 62.586 63.200 0.134 0.000 0.786 312 S HN 2.656 nan 8.310 nan 0.000 0.492 313 G N 0.467 109.357 108.800 0.150 0.000 2.465 313 G HA2 0.029 3.988 3.960 -0.000 0.000 0.681 313 G HA3 0.029 3.988 3.960 -0.000 0.000 0.681 313 G C -0.676 174.312 174.900 0.148 0.000 1.340 313 G CA -0.416 44.765 45.100 0.135 0.000 0.884 313 G HN 0.150 nan 8.290 nan 0.000 0.650 314 N N 0.078 118.845 118.700 0.112 0.000 2.238 314 N HA 0.184 4.924 4.740 -0.000 0.000 0.222 314 N C 1.562 177.141 175.510 0.115 0.000 1.133 314 N CA 0.602 53.727 53.050 0.125 0.000 0.854 314 N CB 1.278 39.759 38.487 -0.010 0.000 1.041 314 N HN 0.937 nan 8.380 nan 0.000 0.510 315 G N -0.190 108.666 108.800 0.092 0.000 3.383 315 G HA2 0.115 4.075 3.960 -0.000 0.000 0.251 315 G HA3 0.115 4.075 3.960 -0.000 0.000 0.251 315 G C 1.375 176.312 174.900 0.061 0.000 1.203 315 G CA 0.113 45.250 45.100 0.062 0.000 0.852 315 G HN 0.254 nan 8.290 nan 0.000 0.531 316 G N 0.675 109.531 108.800 0.092 0.000 2.503 316 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 316 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 316 G C 1.564 176.492 174.900 0.048 0.000 1.131 316 G CA 1.612 46.757 45.100 0.074 0.000 0.756 316 G HN 0.369 nan 8.290 nan 0.000 0.572 317 T N -0.193 114.390 114.554 0.047 0.000 3.065 317 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 317 T C 2.007 176.718 174.700 0.017 0.000 1.099 317 T CA -0.008 62.109 62.100 0.029 0.000 1.063 317 T CB 0.116 69.004 68.868 0.034 0.000 0.948 317 T HN 0.239 nan 8.240 nan 0.000 0.506 318 R N 0.567 121.077 120.500 0.017 0.000 2.388 318 R HA 0.288 4.628 4.340 -0.000 0.000 0.247 318 R C 1.537 177.827 176.300 -0.016 0.000 0.931 318 R CA 0.300 56.402 56.100 0.004 0.000 1.082 318 R CB 0.302 30.607 30.300 0.009 0.000 1.135 318 R HN 0.370 nan 8.270 nan 0.000 0.525 319 G N 1.537 110.324 108.800 -0.021 0.000 2.162 319 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 319 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 319 G C -0.111 174.737 174.900 -0.087 0.000 0.976 319 G CA 0.329 45.400 45.100 -0.049 0.000 0.655 319 G HN 0.387 nan 8.290 nan 0.000 0.533 320 D N 0.327 120.691 120.400 -0.060 0.000 2.344 320 D HA 0.478 5.118 4.640 -0.000 0.000 0.244 320 D C 0.147 176.423 176.300 -0.040 0.000 1.134 320 D CA -0.220 53.732 54.000 -0.080 0.000 0.930 320 D CB 0.552 41.344 40.800 -0.014 0.000 1.175 320 D HN 0.217 nan 8.370 nan 0.000 0.437 321 N N 1.091 119.780 118.700 -0.017 0.000 2.287 321 N HA 0.057 4.797 4.740 -0.000 0.000 0.289 321 N C 0.499 176.182 175.510 0.289 0.000 1.066 321 N CA -0.630 52.501 53.050 0.134 0.000 0.841 321 N CB 1.224 39.818 38.487 0.177 0.000 1.599 321 N HN 0.515 nan 8.380 nan 0.000 0.476 322 c N 1.479 120.229 118.600 0.251 0.000 2.485 322 c HA 0.200 4.770 4.570 -0.000 0.000 0.283 322 c C 1.473 175.767 174.090 0.340 0.000 1.478 322 c CA -0.403 56.086 56.329 0.267 0.000 1.741 322 c CB -1.498 41.127 42.510 0.192 0.000 1.675 322 c HN 0.560 nan 8.230 nan 0.000 0.573 323 N N -0.134 118.841 118.700 0.457 0.000 2.398 323 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 323 N C 0.310 176.139 175.510 0.533 0.000 1.122 323 N CA 0.419 53.754 53.050 0.476 0.000 0.866 323 N CB -0.159 38.617 38.487 0.481 0.000 0.970 323 N HN 0.763 nan 8.380 nan 0.000 0.462 324 Y N -0.691 119.840 120.300 0.386 0.000 2.607 324 Y HA 0.215 4.765 4.550 0.000 0.000 0.266 324 Y C -0.013 176.008 175.900 0.201 0.000 1.178 324 Y CA -0.577 57.634 58.100 0.185 0.000 1.226 324 Y CB 0.600 39.099 38.460 0.064 0.000 1.144 324 Y HN -0.122 nan 8.280 nan 0.000 0.528 325 D N -0.266 120.425 120.400 0.484 0.000 2.505 325 D HA 0.189 4.829 4.640 -0.000 0.000 0.250 325 D C 1.028 177.538 176.300 0.349 0.000 1.164 325 D CA -0.422 53.815 54.000 0.395 0.000 0.870 325 D CB 1.615 42.587 40.800 0.288 0.000 1.160 325 D HN 0.287 nan 8.370 nan 0.000 0.549 326 G N 2.159 111.162 108.800 0.339 0.000 2.559 326 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 326 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 326 G C 0.693 175.385 174.900 -0.348 0.000 1.126 326 G CA 0.733 45.783 45.100 -0.082 0.000 0.778 326 G HN 0.502 nan 8.290 nan 0.000 0.543 327 Y N 0.934 121.082 120.300 -0.254 0.000 2.301 327 Y HA 0.004 4.554 4.550 -0.000 0.000 0.295 327 Y C 3.207 178.715 175.900 -0.654 0.000 1.119 327 Y CA 1.444 59.141 58.100 -0.671 0.000 1.162 327 Y CB -0.454 37.373 38.460 -1.055 0.000 1.046 327 Y HN 0.207 nan 8.280 nan 0.000 0.538 328 T N -1.438 113.020 114.554 -0.161 0.000 2.951 328 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 328 T C 1.096 175.801 174.700 0.008 0.000 1.073 328 T CA 1.221 63.303 62.100 -0.030 0.000 1.134 328 T CB -0.810 68.119 68.868 0.102 0.000 0.884 328 T HN 0.598 nan 8.240 nan 0.000 0.479 329 N N 0.818 119.510 118.700 -0.013 0.000 2.276 329 N HA 0.121 4.861 4.740 -0.000 0.000 0.212 329 N C 0.253 175.673 175.510 -0.150 0.000 1.127 329 N CA -0.411 52.629 53.050 -0.017 0.000 0.834 329 N CB 0.320 38.836 38.487 0.048 0.000 1.014 329 N HN 0.226 nan 8.380 nan 0.000 0.491 330 S N 0.914 116.487 115.700 -0.212 0.000 2.565 330 S HA 0.180 4.650 4.470 -0.000 0.000 0.274 330 S C 1.338 175.739 174.600 -0.332 0.000 1.309 330 S CA -0.994 57.014 58.200 -0.321 0.000 1.043 330 S CB 0.596 63.605 63.200 -0.319 0.000 0.939 330 S HN 0.395 nan 8.310 nan 0.000 0.504 331 I N 1.980 122.163 120.570 -0.645 0.000 2.928 331 I HA 0.045 4.215 4.170 -0.000 0.000 0.266 331 I C 0.908 176.686 176.117 -0.565 0.000 1.234 331 I CA 0.837 61.627 61.300 -0.850 0.000 1.483 331 I CB -0.440 36.658 38.000 -1.504 0.000 1.097 331 I HN 0.695 nan 8.210 nan 0.000 0.455 332 Y N 2.341 122.508 120.300 -0.221 0.000 2.546 332 Y HA 0.127 4.677 4.550 -0.000 0.000 0.287 332 Y C 1.537 177.479 175.900 0.070 0.000 1.158 332 Y CA -0.041 57.935 58.100 -0.206 0.000 1.307 332 Y CB -0.096 38.096 38.460 -0.446 0.000 1.036 332 Y HN 0.307 nan 8.280 nan 0.000 0.532 333 S N -0.248 115.573 115.700 0.202 0.000 2.607 333 S HA 0.629 5.099 4.470 -0.000 0.000 0.303 333 S C -0.809 173.996 174.600 0.340 0.000 1.086 333 S CA -0.888 57.519 58.200 0.345 0.000 0.995 333 S CB 1.742 65.131 63.200 0.316 0.000 1.084 333 S HN 0.131 nan 8.310 nan 0.000 0.507 334 I N 2.163 122.956 120.570 0.372 0.000 2.307 334 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 334 I C -0.136 176.168 176.117 0.311 0.000 1.021 334 I CA -0.318 61.175 61.300 0.323 0.000 1.224 334 I CB 1.531 39.718 38.000 0.312 0.000 1.376 334 I HN 0.638 nan 8.210 nan 0.000 0.470 335 T N 7.127 121.839 114.554 0.263 0.000 2.749 335 T HA 0.409 4.759 4.350 -0.000 0.000 0.295 335 T C 0.060 174.881 174.700 0.202 0.000 0.936 335 T CA -0.179 62.062 62.100 0.235 0.000 1.060 335 T CB 0.523 69.507 68.868 0.194 0.000 0.904 335 T HN 0.179 nan 8.240 nan 0.000 0.500 336 I N 3.608 124.290 120.570 0.187 0.000 2.362 336 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 336 I C 0.983 177.172 176.117 0.120 0.000 0.994 336 I CA -0.508 60.879 61.300 0.144 0.000 1.158 336 I CB 1.020 39.096 38.000 0.128 0.000 1.315 336 I HN 0.678 nan 8.210 nan 0.000 0.451 337 G N 4.302 113.160 108.800 0.096 0.000 2.537 337 G HA2 0.761 4.721 3.960 -0.000 0.000 0.297 337 G HA3 0.761 4.721 3.960 -0.000 0.000 0.297 337 G C -0.845 174.103 174.900 0.079 0.000 1.310 337 G CA -0.400 44.751 45.100 0.085 0.000 1.027 337 G HN 0.724 nan 8.290 nan 0.000 0.505 338 A N -0.904 121.961 122.820 0.076 0.000 2.423 338 A HA 0.831 5.151 4.320 -0.000 0.000 0.304 338 A C -0.589 177.014 177.584 0.031 0.000 1.104 338 A CA -0.700 51.377 52.037 0.066 0.000 0.757 338 A CB 1.269 20.359 19.000 0.151 0.000 1.313 338 A HN 1.341 nan 8.150 nan 0.000 0.423 339 I N -1.136 119.456 120.570 0.037 0.000 2.802 339 I HA 0.633 4.803 4.170 -0.000 0.000 0.298 339 I C -0.900 175.320 176.117 0.172 0.000 1.176 339 I CA -1.016 60.323 61.300 0.064 0.000 1.025 339 I CB 2.286 40.309 38.000 0.038 0.000 1.243 339 I HN 0.685 nan 8.210 nan 0.000 0.424 340 D N 2.473 122.947 120.400 0.123 0.000 2.440 340 D HA 0.076 4.716 4.640 -0.000 0.000 0.269 340 D C 1.135 177.500 176.300 0.109 0.000 1.249 340 D CA -0.051 54.035 54.000 0.143 0.000 1.055 340 D CB 0.112 40.889 40.800 -0.038 0.000 1.104 340 D HN 0.764 nan 8.370 nan 0.000 0.561 341 H N -1.153 117.576 119.070 -0.569 0.000 2.567 341 H HA 0.083 4.639 4.556 -0.000 0.000 0.276 341 H C -0.016 174.868 175.328 -0.740 0.000 1.016 341 H CA 0.552 55.994 56.048 -1.011 0.000 1.186 341 H CB -0.134 28.441 29.762 -1.978 0.000 1.351 341 H HN 0.384 nan 8.280 nan 0.000 0.605 342 K N 0.341 120.178 120.400 -0.939 0.000 2.469 342 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 342 K C -0.523 175.898 176.600 -0.298 0.000 1.047 342 K CA 0.131 55.832 56.287 -0.976 0.000 1.072 342 K CB 0.878 32.713 32.500 -1.108 0.000 0.863 342 K HN 0.040 nan 8.250 nan 0.000 0.530 343 D N 1.257 121.623 120.400 -0.058 0.000 2.837 343 D HA -0.168 4.472 4.640 -0.000 0.000 0.230 343 D C -0.847 175.465 176.300 0.020 0.000 1.152 343 D CA 0.920 54.963 54.000 0.072 0.000 0.736 343 D CB -0.958 39.888 40.800 0.078 0.000 1.084 343 D HN 0.233 nan 8.370 nan 0.000 0.429 344 L N -0.538 120.679 121.223 -0.009 0.000 2.334 344 L HA 0.481 4.821 4.340 -0.000 0.000 0.270 344 L C 0.761 177.702 176.870 0.119 0.000 1.018 344 L CA -1.167 53.699 54.840 0.043 0.000 0.811 344 L CB 1.261 43.291 42.059 -0.047 0.000 1.271 344 L HN 0.073 nan 8.230 nan 0.000 0.443 345 H N 2.319 121.445 119.070 0.094 0.000 2.819 345 H HA 0.259 4.815 4.556 -0.000 0.000 0.303 345 H C -2.463 172.766 175.328 -0.165 0.000 1.058 345 H CA -1.527 54.515 56.048 -0.011 0.000 1.471 345 H CB 0.915 30.629 29.762 -0.081 0.000 1.480 345 H HN 0.152 nan 8.280 nan 0.000 0.517 346 P HA 0.128 nan 4.420 nan 0.000 0.282 346 P C -2.224 174.339 177.300 -1.229 0.000 1.262 346 P CA -1.601 60.938 63.100 -0.936 0.000 0.773 346 P CB 1.324 32.265 31.700 -1.266 0.000 0.879 347 P HA -0.236 nan 4.420 nan 0.000 0.217 347 P C 1.154 178.297 177.300 -0.262 0.000 1.148 347 P CA 1.487 64.358 63.100 -0.382 0.000 0.834 347 P CB -0.504 31.110 31.700 -0.143 0.000 0.783 348 Y N -1.616 118.586 120.300 -0.163 0.000 2.293 348 Y HA 0.102 4.652 4.550 -0.000 0.000 0.291 348 Y C 1.152 177.021 175.900 -0.052 0.000 1.137 348 Y CA -0.161 57.892 58.100 -0.078 0.000 1.202 348 Y CB -1.663 36.765 38.460 -0.054 0.000 0.990 348 Y HN -0.238 nan 8.280 nan 0.000 0.537 349 S N 2.118 117.712 115.700 -0.176 0.000 2.555 349 S HA -0.022 4.448 4.470 -0.000 0.000 0.293 349 S C -0.078 174.598 174.600 0.127 0.000 1.248 349 S CA -0.388 57.838 58.200 0.042 0.000 1.096 349 S CB -0.356 62.748 63.200 -0.160 0.000 0.881 349 S HN 0.536 nan 8.310 nan 0.000 0.498 350 E N 2.925 123.207 120.200 0.137 0.000 2.354 350 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 350 E C 0.552 177.189 176.600 0.063 0.000 1.036 350 E CA -0.275 56.185 56.400 0.101 0.000 0.876 350 E CB 0.954 30.723 29.700 0.114 0.000 1.009 350 E HN 0.708 nan 8.360 nan 0.000 0.416 351 G N 0.781 109.595 108.800 0.024 0.000 2.511 351 G HA2 0.663 4.623 3.960 -0.000 0.000 0.318 351 G HA3 0.663 4.623 3.960 -0.000 0.000 0.318 351 G C -0.856 174.081 174.900 0.062 0.000 1.210 351 G CA -0.443 44.646 45.100 -0.019 0.000 0.969 351 G HN 0.802 nan 8.290 nan 0.000 0.484 352 c N -1.653 116.991 118.600 0.074 0.000 3.045 352 c HA 0.535 5.105 4.570 -0.000 0.000 0.338 352 c C 1.221 175.330 174.090 0.031 0.000 1.267 352 c CA -0.086 56.330 56.329 0.145 0.000 1.177 352 c CB 0.993 43.618 42.510 0.191 0.000 1.380 352 c HN 1.335 nan 8.230 nan 0.000 0.469 353 S N 0.188 115.871 115.700 -0.029 0.000 2.653 353 S HA 0.234 4.704 4.470 -0.000 0.000 0.233 353 S C 1.103 175.670 174.600 -0.055 0.000 0.970 353 S CA 1.031 59.051 58.200 -0.299 0.000 0.947 353 S CB -0.343 62.731 63.200 -0.211 0.000 0.771 353 S HN 1.997 nan 8.310 nan 0.000 0.538 354 A N 0.520 123.378 122.820 0.065 0.000 2.390 354 A HA 0.542 4.862 4.320 -0.000 0.000 0.232 354 A C 0.572 178.248 177.584 0.154 0.000 1.233 354 A CA -0.249 51.861 52.037 0.122 0.000 0.907 354 A CB 0.162 19.243 19.000 0.135 0.000 0.967 354 A HN 0.377 nan 8.150 nan 0.000 0.512 355 V N 1.176 121.175 119.914 0.141 0.000 2.521 355 V HA 0.018 4.138 4.120 -0.000 0.000 0.286 355 V C 1.300 177.519 176.094 0.209 0.000 1.034 355 V CA 0.521 62.904 62.300 0.139 0.000 1.045 355 V CB 0.894 32.744 31.823 0.044 0.000 0.974 355 V HN 0.708 nan 8.190 nan 0.000 0.480 356 M N 4.521 124.251 119.600 0.217 0.000 2.276 356 M HA 0.401 4.881 4.480 -0.000 0.000 0.262 356 M C 0.666 177.137 176.300 0.286 0.000 1.098 356 M CA 1.614 57.080 55.300 0.277 0.000 1.167 356 M CB 0.318 33.043 32.600 0.207 0.000 1.337 356 M HN 0.760 nan 8.290 nan 0.000 0.446 357 A N -0.686 122.251 122.820 0.194 0.000 2.557 357 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 357 A C -1.363 176.288 177.584 0.111 0.000 1.139 357 A CA -0.342 51.793 52.037 0.162 0.000 0.665 357 A CB 0.935 20.025 19.000 0.149 0.000 1.285 357 A HN 0.389 nan 8.150 nan 0.000 0.433 358 V N -2.815 117.150 119.914 0.085 0.000 2.962 358 V HA 0.975 5.095 4.120 -0.000 0.000 0.313 358 V C -0.367 175.698 176.094 -0.048 0.000 1.099 358 V CA 0.074 62.401 62.300 0.046 0.000 0.971 358 V CB 1.236 33.118 31.823 0.098 0.000 1.028 358 V HN 1.502 nan 8.190 nan 0.000 0.430 359 T N 0.586 115.087 114.554 -0.089 0.000 2.696 359 T HA 0.633 4.983 4.350 -0.000 0.000 0.291 359 T C -1.368 173.206 174.700 -0.211 0.000 1.095 359 T CA -0.461 61.514 62.100 -0.210 0.000 1.026 359 T CB 1.455 70.276 68.868 -0.078 0.000 1.390 359 T HN 0.642 nan 8.240 nan 0.000 0.513 360 Y N 1.161 121.538 120.300 0.128 0.000 2.397 360 Y HA 0.548 5.098 4.550 -0.000 0.000 0.335 360 Y C 1.142 177.126 175.900 0.141 0.000 1.213 360 Y CA 0.436 58.659 58.100 0.206 0.000 1.391 360 Y CB 1.074 39.705 38.460 0.285 0.000 1.293 360 Y HN 0.545 nan 8.280 nan 0.000 0.557 361 S N -0.037 115.942 115.700 0.464 0.000 2.724 361 S HA 0.415 4.885 4.470 -0.000 0.000 0.278 361 S C -1.051 173.802 174.600 0.421 0.000 1.190 361 S CA -0.607 57.776 58.200 0.306 0.000 0.860 361 S CB 0.068 63.396 63.200 0.212 0.000 1.206 361 S HN 0.734 nan 8.310 nan 0.000 0.507 362 S N 0.272 116.130 115.700 0.264 0.000 2.584 362 S HA 0.692 5.162 4.470 -0.000 0.000 0.270 362 S C 0.546 175.205 174.600 0.098 0.000 1.346 362 S CA 0.370 58.641 58.200 0.119 0.000 1.018 362 S CB 0.296 63.475 63.200 -0.035 0.000 0.899 362 S HN 1.907 nan 8.310 nan 0.000 0.542 363 G N -0.248 108.487 108.800 -0.108 0.000 2.353 363 G HA2 0.367 4.327 3.960 -0.000 0.000 0.308 363 G HA3 0.367 4.327 3.960 -0.000 0.000 0.308 363 G C -0.257 174.570 174.900 -0.121 0.000 1.418 363 G CA -0.374 44.667 45.100 -0.098 0.000 0.966 363 G HN 1.618 nan 8.290 nan 0.000 0.638 364 S N -0.859 114.781 115.700 -0.100 0.000 3.427 364 S HA 0.080 4.550 4.470 -0.000 0.000 0.373 364 S C 2.253 176.847 174.600 -0.009 0.000 0.973 364 S CA 2.557 60.724 58.200 -0.054 0.000 1.218 364 S CB -1.286 61.846 63.200 -0.114 0.000 0.912 364 S HN 2.866 nan 8.310 nan 0.000 0.483 365 G N -0.898 107.833 108.800 -0.115 0.000 2.225 365 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 365 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 365 G C -0.122 174.639 174.900 -0.232 0.000 0.988 365 G CA 0.549 45.577 45.100 -0.119 0.000 0.625 365 G HN 0.574 nan 8.290 nan 0.000 0.527 366 E N -0.805 119.136 120.200 -0.431 0.000 2.243 366 E HA 0.785 5.135 4.350 -0.000 0.000 0.260 366 E C -0.672 175.723 176.600 -0.342 0.000 0.985 366 E CA -0.481 55.691 56.400 -0.380 0.000 0.858 366 E CB 1.354 30.479 29.700 -0.958 0.000 1.210 366 E HN 0.279 nan 8.360 nan 0.000 0.411 367 Y N -0.748 119.680 120.300 0.212 0.000 2.677 367 Y HA 0.365 4.915 4.550 -0.000 0.000 0.334 367 Y C -0.050 175.949 175.900 0.165 0.000 1.154 367 Y CA -0.983 57.190 58.100 0.122 0.000 1.070 367 Y CB 0.910 39.311 38.460 -0.099 0.000 1.294 367 Y HN 0.241 nan 8.280 nan 0.000 0.475 368 I N 1.992 122.647 120.570 0.142 0.000 2.342 368 I HA 0.180 4.350 4.170 -0.000 0.000 0.291 368 I C -0.642 175.406 176.117 -0.115 0.000 1.010 368 I CA -0.770 60.503 61.300 -0.044 0.000 1.308 368 I CB 0.258 38.166 38.000 -0.154 0.000 1.400 368 I HN 0.582 nan 8.210 nan 0.000 0.488 369 H N 3.956 123.074 119.070 0.079 0.000 2.552 369 H HA 0.561 5.117 4.556 -0.000 0.000 0.311 369 H C 0.204 175.580 175.328 0.080 0.000 1.071 369 H CA -0.025 56.073 56.048 0.083 0.000 1.307 369 H CB 1.443 31.253 29.762 0.080 0.000 1.416 369 H HN 0.604 nan 8.280 nan 0.000 0.464 370 S N 1.602 117.366 115.700 0.105 0.000 2.973 370 S HA 0.543 5.013 4.470 -0.000 0.000 0.317 370 S C -0.500 174.107 174.600 0.011 0.000 1.196 370 S CA -0.438 57.807 58.200 0.075 0.000 0.894 370 S CB 0.257 63.485 63.200 0.047 0.000 1.292 370 S HN 0.654 nan 8.310 nan 0.000 0.614 371 S N 0.875 116.583 115.700 0.014 0.000 2.624 371 S HA 0.693 5.163 4.470 -0.000 0.000 0.263 371 S C -0.677 173.905 174.600 -0.029 0.000 1.287 371 S CA -0.193 58.016 58.200 0.014 0.000 0.990 371 S CB 0.889 64.143 63.200 0.091 0.000 0.950 371 S HN 0.749 nan 8.310 nan 0.000 0.561 372 D N -1.298 119.098 120.400 -0.006 0.000 2.665 372 D HA 0.402 5.042 4.640 -0.000 0.000 0.287 372 D C -0.295 176.012 176.300 0.013 0.000 1.266 372 D CA -0.768 53.214 54.000 -0.030 0.000 0.830 372 D CB 1.265 42.012 40.800 -0.089 0.000 1.356 372 D HN 0.704 nan 8.370 nan 0.000 0.437 373 I N -1.070 119.509 120.570 0.014 0.000 3.211 373 I HA 0.384 4.554 4.170 -0.000 0.000 0.297 373 I C 0.251 176.371 176.117 0.006 0.000 1.095 373 I CA -0.518 60.790 61.300 0.013 0.000 1.239 373 I CB 0.341 38.361 38.000 0.033 0.000 1.455 373 I HN 0.371 nan 8.210 nan 0.000 0.630 374 N N 1.948 120.645 118.700 -0.005 0.000 2.735 374 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 374 N C 0.937 176.463 175.510 0.027 0.000 1.083 374 N CA 1.166 54.214 53.050 -0.003 0.000 0.703 374 N CB -1.639 36.843 38.487 -0.008 0.000 1.005 374 N HN 1.341 nan 8.380 nan 0.000 0.550 375 G N -0.666 108.173 108.800 0.066 0.000 2.212 375 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 375 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 375 G C 0.289 175.309 174.900 0.200 0.000 1.002 375 G CA 1.188 46.397 45.100 0.181 0.000 0.729 375 G HN 0.638 nan 8.290 nan 0.000 0.517 376 R N -1.319 119.224 120.500 0.072 0.000 2.758 376 R HA 0.639 4.979 4.340 -0.000 0.000 0.265 376 R C 0.309 176.561 176.300 -0.079 0.000 1.016 376 R CA -0.399 55.688 56.100 -0.020 0.000 1.040 376 R CB 1.103 31.379 30.300 -0.040 0.000 1.152 376 R HN 0.223 nan 8.270 nan 0.000 0.503 377 c N -0.013 118.502 118.600 -0.143 0.000 2.362 377 c HA 0.425 4.995 4.570 -0.000 0.000 0.363 377 c C 0.783 174.814 174.090 -0.098 0.000 1.220 377 c CA -0.577 55.668 56.329 -0.140 0.000 2.379 377 c CB 1.286 43.698 42.510 -0.163 0.000 2.351 377 c HN 0.637 nan 8.230 nan 0.000 0.582 378 S N 0.950 116.598 115.700 -0.087 0.000 2.462 378 S HA 0.337 4.807 4.470 -0.000 0.000 0.294 378 S C 0.361 174.909 174.600 -0.087 0.000 1.144 378 S CA -0.445 57.685 58.200 -0.117 0.000 1.088 378 S CB 0.048 63.155 63.200 -0.156 0.000 1.009 378 S HN 0.780 nan 8.310 nan 0.000 0.484 379 N N 2.616 121.235 118.700 -0.136 0.000 2.197 379 N HA 0.186 4.926 4.740 -0.000 0.000 0.228 379 N C -0.500 174.772 175.510 -0.396 0.000 1.212 379 N CA -0.049 52.884 53.050 -0.194 0.000 0.883 379 N CB 1.148 39.654 38.487 0.032 0.000 1.107 379 N HN 0.390 nan 8.380 nan 0.000 0.519 380 S N -0.366 115.133 115.700 -0.334 0.000 3.021 380 S HA 0.072 4.542 4.470 -0.000 0.000 0.252 380 S C -0.281 174.302 174.600 -0.029 0.000 0.996 380 S CA -0.455 57.467 58.200 -0.463 0.000 1.084 380 S CB 0.516 63.409 63.200 -0.512 0.000 1.021 380 S HN 0.333 nan 8.310 nan 0.000 0.566 381 H N 1.714 120.734 119.070 -0.083 0.000 2.629 381 H HA 0.690 5.246 4.556 -0.000 0.000 0.357 381 H C 0.577 175.960 175.328 0.090 0.000 1.121 381 H CA 1.287 57.326 56.048 -0.016 0.000 1.406 381 H CB 0.562 30.283 29.762 -0.069 0.000 1.456 381 H HN 0.413 nan 8.280 nan 0.000 0.579 382 G N 0.536 109.209 108.800 -0.212 0.000 2.428 382 G HA2 0.508 4.468 3.960 -0.000 0.000 0.305 382 G HA3 0.508 4.468 3.960 -0.000 0.000 0.305 382 G C -0.237 174.503 174.900 -0.268 0.000 1.260 382 G CA 0.085 45.083 45.100 -0.170 0.000 0.853 382 G HN 1.170 nan 8.290 nan 0.000 0.480 383 G N -1.964 106.634 108.800 -0.337 0.000 2.860 383 G HA2 0.219 4.179 3.960 -0.000 0.000 0.553 383 G HA3 0.219 4.179 3.960 -0.000 0.000 0.553 383 G C 1.169 175.993 174.900 -0.128 0.000 1.439 383 G CA 0.745 45.498 45.100 -0.577 0.000 0.879 383 G HN 2.250 nan 8.290 nan 0.000 0.545 384 T N -2.293 112.271 114.554 0.016 0.000 3.025 384 T HA 0.001 4.351 4.350 -0.000 0.000 0.270 384 T C 2.344 177.078 174.700 0.056 0.000 1.126 384 T CA 2.164 64.337 62.100 0.121 0.000 1.105 384 T CB -0.148 68.816 68.868 0.159 0.000 0.884 384 T HN 0.839 nan 8.240 nan 0.000 0.522 385 S N 1.320 117.034 115.700 0.024 0.000 2.423 385 S HA 0.205 4.675 4.470 -0.000 0.000 0.231 385 S C 2.365 176.924 174.600 -0.068 0.000 1.014 385 S CA 0.765 59.005 58.200 0.067 0.000 0.965 385 S CB -0.445 62.889 63.200 0.223 0.000 0.785 385 S HN 0.803 nan 8.310 nan 0.000 0.495 386 A N 0.502 123.173 122.820 -0.249 0.000 2.132 386 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 386 A C 2.064 179.578 177.584 -0.117 0.000 1.154 386 A CA 0.913 52.742 52.037 -0.347 0.000 0.753 386 A CB -0.403 18.217 19.000 -0.634 0.000 0.826 386 A HN 0.445 nan 8.150 nan 0.000 0.469 387 A N 0.175 122.976 122.820 -0.032 0.000 1.861 387 A HA 0.331 4.651 4.320 -0.000 0.000 0.212 387 A C 2.470 180.065 177.584 0.019 0.000 1.199 387 A CA 1.514 53.560 52.037 0.015 0.000 0.613 387 A CB -1.135 17.901 19.000 0.060 0.000 0.846 387 A HN 0.956 nan 8.150 nan 0.000 0.446 388 A N 0.567 123.411 122.820 0.040 0.000 1.903 388 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 388 A C 0.211 177.820 177.584 0.043 0.000 1.191 388 A CA 2.261 54.330 52.037 0.053 0.000 0.638 388 A CB -1.900 17.130 19.000 0.049 0.000 0.823 388 A HN 0.442 nan 8.150 nan 0.000 0.451 389 P HA -0.127 nan 4.420 nan 0.000 0.216 389 P C 1.406 178.726 177.300 0.034 0.000 1.150 389 P CA 0.874 64.007 63.100 0.055 0.000 0.837 389 P CB -0.148 31.597 31.700 0.074 0.000 0.786 390 L N -1.359 119.869 121.223 0.009 0.000 2.141 390 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 390 L C 2.428 179.262 176.870 -0.060 0.000 1.094 390 L CA 1.441 56.286 54.840 0.008 0.000 0.763 390 L CB -1.106 40.964 42.059 0.019 0.000 0.908 390 L HN -0.025 nan 8.230 nan 0.000 0.437 391 A N 0.195 122.951 122.820 -0.106 0.000 1.873 391 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 391 A C 2.557 179.885 177.584 -0.427 0.000 1.186 391 A CA 1.557 53.402 52.037 -0.320 0.000 0.616 391 A CB -0.650 18.241 19.000 -0.183 0.000 0.823 391 A HN 0.370 nan 8.150 nan 0.000 0.442 392 A N -0.433 122.349 122.820 -0.064 0.000 1.940 392 A HA 0.094 4.413 4.320 -0.000 0.000 0.219 392 A C 2.362 179.982 177.584 0.060 0.000 1.176 392 A CA 1.977 54.081 52.037 0.111 0.000 0.631 392 A CB -1.309 17.766 19.000 0.125 0.000 0.814 392 A HN 0.706 nan 8.150 nan 0.000 0.446 393 G N -0.673 108.135 108.800 0.012 0.000 2.404 393 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.215 393 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.215 393 G C 1.492 176.399 174.900 0.011 0.000 1.174 393 G CA 1.154 46.280 45.100 0.044 0.000 0.780 393 G HN 0.312 nan 8.290 nan 0.000 0.537 394 V N 0.125 119.982 119.914 -0.096 0.000 2.407 394 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 394 V C 2.471 178.541 176.094 -0.039 0.000 1.055 394 V CA 1.285 63.514 62.300 -0.117 0.000 1.049 394 V CB -0.682 31.003 31.823 -0.230 0.000 0.662 394 V HN 0.405 nan 8.190 nan 0.000 0.455 395 Y N 1.291 121.613 120.300 0.036 0.000 2.293 395 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 395 Y C 2.929 178.844 175.900 0.024 0.000 1.137 395 Y CA 1.315 59.432 58.100 0.029 0.000 1.202 395 Y CB -1.628 36.857 38.460 0.043 0.000 0.990 395 Y HN 0.505 nan 8.280 nan 0.000 0.537 396 T N -1.981 112.670 114.554 0.161 0.000 2.788 396 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 396 T C 1.944 176.688 174.700 0.073 0.000 1.044 396 T CA 1.279 63.437 62.100 0.096 0.000 1.139 396 T CB -0.749 68.157 68.868 0.065 0.000 0.867 396 T HN 0.331 nan 8.240 nan 0.000 0.454 397 L N -0.141 121.123 121.223 0.069 0.000 2.056 397 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 397 L C 2.666 179.568 176.870 0.054 0.000 1.078 397 L CA 0.930 55.799 54.840 0.049 0.000 0.749 397 L CB -0.689 41.389 42.059 0.031 0.000 0.901 397 L HN 0.258 nan 8.230 nan 0.000 0.433 398 L N 0.137 121.411 121.223 0.084 0.000 2.027 398 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 398 L C 2.284 179.194 176.870 0.066 0.000 1.074 398 L CA 1.705 56.594 54.840 0.081 0.000 0.745 398 L CB -0.399 41.746 42.059 0.143 0.000 0.898 398 L HN 0.096 nan 8.230 nan 0.000 0.433 399 L N -0.595 120.675 121.223 0.078 0.000 2.362 399 L HA -0.153 4.187 4.340 -0.000 0.000 0.219 399 L C 2.479 179.377 176.870 0.046 0.000 1.134 399 L CA 1.164 56.038 54.840 0.057 0.000 0.807 399 L CB -0.548 41.545 42.059 0.057 0.000 0.927 399 L HN 0.498 nan 8.230 nan 0.000 0.447 400 E N 0.471 120.697 120.200 0.043 0.000 2.086 400 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 400 E C 2.270 178.891 176.600 0.035 0.000 0.975 400 E CA 0.870 57.290 56.400 0.034 0.000 0.813 400 E CB 0.135 29.852 29.700 0.028 0.000 0.768 400 E HN 0.414 nan 8.360 nan 0.000 0.457 401 A N 1.110 123.951 122.820 0.035 0.000 1.933 401 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 401 A C 1.320 178.926 177.584 0.037 0.000 1.175 401 A CA 1.212 53.269 52.037 0.032 0.000 0.628 401 A CB -0.030 18.983 19.000 0.023 0.000 0.814 401 A HN 0.225 nan 8.150 nan 0.000 0.444 402 N N -1.523 117.202 118.700 0.042 0.000 2.685 402 N HA 0.272 5.012 4.740 -0.000 0.000 0.252 402 N C -2.775 172.767 175.510 0.053 0.000 1.261 402 N CA -1.584 51.497 53.050 0.051 0.000 0.768 402 N CB 1.183 39.708 38.487 0.063 0.000 1.304 402 N HN -0.157 nan 8.380 nan 0.000 0.536 403 P HA -0.013 nan 4.420 nan 0.000 0.221 403 P C 0.748 178.081 177.300 0.055 0.000 1.145 403 P CA 0.907 64.035 63.100 0.046 0.000 0.795 403 P CB 0.361 32.084 31.700 0.038 0.000 0.775 404 N N -0.876 117.859 118.700 0.060 0.000 2.459 404 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 404 N C 0.361 175.922 175.510 0.084 0.000 1.046 404 N CA 0.524 53.614 53.050 0.066 0.000 0.904 404 N CB -0.436 38.087 38.487 0.061 0.000 0.964 404 N HN 0.157 nan 8.380 nan 0.000 0.444 405 L N 2.030 123.308 121.223 0.091 0.000 2.525 405 L HA -0.008 4.332 4.340 -0.000 0.000 0.278 405 L C 1.419 178.350 176.870 0.103 0.000 1.218 405 L CA 0.316 55.217 54.840 0.101 0.000 0.878 405 L CB -0.025 42.071 42.059 0.062 0.000 1.127 405 L HN 0.157 nan 8.230 nan 0.000 0.492 406 T N 0.204 114.822 114.554 0.108 0.000 2.881 406 T HA 0.164 4.514 4.350 -0.000 0.000 0.278 406 T C 1.408 176.195 174.700 0.145 0.000 0.982 406 T CA -0.480 61.702 62.100 0.138 0.000 0.989 406 T CB 0.718 69.638 68.868 0.087 0.000 1.058 406 T HN 0.677 nan 8.240 nan 0.000 0.529 407 W N 0.946 122.323 121.300 0.128 0.000 2.342 407 W HA -0.106 4.554 4.660 -0.000 0.000 0.297 407 W C 1.576 178.211 176.519 0.193 0.000 1.213 407 W CA 0.750 58.176 57.345 0.135 0.000 1.251 407 W CB -0.975 28.593 29.460 0.181 0.000 1.136 407 W HN 0.656 nan 8.180 nan 0.000 0.526 408 R N 0.589 120.712 120.500 -0.627 0.000 2.119 408 R HA -0.085 4.255 4.340 -0.000 0.000 0.222 408 R C 1.870 178.239 176.300 0.114 0.000 1.088 408 R CA 1.444 57.316 56.100 -0.380 0.000 0.984 408 R CB -0.345 29.632 30.300 -0.538 0.000 0.884 408 R HN 0.068 nan 8.270 nan 0.000 0.447 409 D N 0.241 120.673 120.400 0.053 0.000 2.144 409 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 409 D C 1.872 178.122 176.300 -0.084 0.000 0.984 409 D CA 1.062 55.119 54.000 0.095 0.000 0.834 409 D CB 0.106 41.000 40.800 0.157 0.000 0.955 409 D HN 0.023 nan 8.370 nan 0.000 0.465 410 V N 1.164 121.040 119.914 -0.063 0.000 2.427 410 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 410 V C 2.522 178.527 176.094 -0.148 0.000 1.051 410 V CA 1.449 63.660 62.300 -0.148 0.000 1.048 410 V CB -0.427 31.276 31.823 -0.201 0.000 0.666 410 V HN 0.182 nan 8.190 nan 0.000 0.456 411 Q N -1.275 118.490 119.800 -0.059 0.000 2.046 411 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 411 Q C 2.248 178.036 176.000 -0.353 0.000 0.975 411 Q CA 2.049 57.771 55.803 -0.136 0.000 0.836 411 Q CB -0.277 28.467 28.738 0.011 0.000 0.896 411 Q HN 0.675 nan 8.270 nan 0.000 0.428 412 Y N 0.907 121.004 120.300 -0.339 0.000 2.128 412 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 412 Y C 2.172 177.713 175.900 -0.600 0.000 1.154 412 Y CA 1.324 59.170 58.100 -0.424 0.000 1.149 412 Y CB -0.261 38.106 38.460 -0.154 0.000 0.976 412 Y HN 0.075 nan 8.280 nan 0.000 0.505 413 L N -1.387 119.525 121.223 -0.518 0.000 2.083 413 L HA -0.260 4.080 4.340 -0.000 0.000 0.209 413 L C 2.427 179.128 176.870 -0.283 0.000 1.083 413 L CA 1.404 55.928 54.840 -0.528 0.000 0.752 413 L CB -0.652 41.088 42.059 -0.530 0.000 0.899 413 L HN 0.121 nan 8.230 nan 0.000 0.433 414 S N 0.098 115.677 115.700 -0.201 0.000 2.368 414 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 414 S C 1.947 176.451 174.600 -0.161 0.000 1.030 414 S CA 1.274 59.427 58.200 -0.079 0.000 0.999 414 S CB -0.236 62.983 63.200 0.033 0.000 0.844 414 S HN 0.282 nan 8.310 nan 0.000 0.459 415 I N 1.241 121.585 120.570 -0.377 0.000 2.142 415 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 415 I C 2.067 177.927 176.117 -0.427 0.000 1.078 415 I CA 1.208 62.146 61.300 -0.603 0.000 1.343 415 I CB -0.389 36.869 38.000 -1.238 0.000 1.046 415 I HN 0.221 nan 8.210 nan 0.000 0.405 416 L N 0.289 121.301 121.223 -0.351 0.000 2.093 416 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 416 L C 2.591 179.403 176.870 -0.096 0.000 1.085 416 L CA 1.549 56.277 54.840 -0.186 0.000 0.755 416 L CB -0.553 41.434 42.059 -0.119 0.000 0.904 416 L HN 0.347 nan 8.230 nan 0.000 0.435 417 S N -0.388 115.252 115.700 -0.101 0.000 2.558 417 S HA 0.214 4.684 4.470 -0.000 0.000 0.217 417 S C 1.089 175.682 174.600 -0.012 0.000 0.975 417 S CA -0.034 58.138 58.200 -0.047 0.000 0.912 417 S CB -0.262 62.904 63.200 -0.057 0.000 0.776 417 S HN 0.207 nan 8.310 nan 0.000 0.526 418 A N 1.689 124.508 122.820 -0.001 0.000 2.540 418 A HA 0.456 4.775 4.320 -0.000 0.000 0.239 418 A C 0.151 177.767 177.584 0.053 0.000 1.061 418 A CA -0.230 51.839 52.037 0.054 0.000 0.758 418 A CB 0.050 19.130 19.000 0.133 0.000 0.991 418 A HN 0.401 nan 8.150 nan 0.000 0.502 419 V N 3.695 123.635 119.914 0.043 0.000 2.353 419 V HA 0.385 4.505 4.120 -0.000 0.000 0.264 419 V C 1.335 177.420 176.094 -0.015 0.000 1.049 419 V CA 0.047 62.353 62.300 0.011 0.000 0.896 419 V CB 0.410 32.240 31.823 0.011 0.000 1.025 419 V HN 1.151 nan 8.190 nan 0.000 0.475 420 G N 4.512 113.267 108.800 -0.076 0.000 2.474 420 G HA2 0.240 4.200 3.960 -0.000 0.000 0.233 420 G HA3 0.240 4.200 3.960 -0.000 0.000 0.233 420 G C 0.133 174.823 174.900 -0.350 0.000 1.278 420 G CA -0.233 44.713 45.100 -0.257 0.000 0.861 420 G HN 0.736 nan 8.290 nan 0.000 0.567 421 L N 1.542 122.449 121.223 -0.527 0.000 3.209 421 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 421 L C 1.707 178.236 176.870 -0.568 0.000 1.301 421 L CA -0.095 54.513 54.840 -0.387 0.000 1.004 421 L CB 0.373 42.245 42.059 -0.311 0.000 1.402 421 L HN 0.711 nan 8.230 nan 0.000 0.577 422 E N 0.441 120.013 120.200 -1.048 0.000 2.219 422 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 422 E C 1.460 177.838 176.600 -0.370 0.000 0.998 422 E CA 0.939 56.702 56.400 -1.062 0.000 0.818 422 E CB 0.266 29.485 29.700 -0.800 0.000 0.741 422 E HN 0.332 nan 8.360 nan 0.000 0.477 423 K N 0.620 120.870 120.400 -0.251 0.000 2.211 423 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 423 K C 0.319 176.898 176.600 -0.035 0.000 1.047 423 K CA 0.542 56.761 56.287 -0.115 0.000 0.935 423 K CB -0.327 32.115 32.500 -0.097 0.000 0.728 423 K HN 0.048 nan 8.250 nan 0.000 0.452 424 N N 1.097 119.793 118.700 -0.007 0.000 2.663 424 N HA 0.104 4.844 4.740 -0.000 0.000 0.250 424 N C 0.546 176.204 175.510 0.248 0.000 1.129 424 N CA 0.041 53.150 53.050 0.098 0.000 0.995 424 N CB 0.941 39.435 38.487 0.013 0.000 1.324 424 N HN 0.036 nan 8.380 nan 0.000 0.512 425 A N 1.650 124.566 122.820 0.161 0.000 2.032 425 A HA -0.219 4.101 4.320 -0.000 0.000 0.221 425 A C 1.648 179.326 177.584 0.157 0.000 1.165 425 A CA 1.560 53.699 52.037 0.169 0.000 0.645 425 A CB -0.278 18.774 19.000 0.088 0.000 0.807 425 A HN 0.647 nan 8.150 nan 0.000 0.453 426 D N -0.407 120.076 120.400 0.139 0.000 2.392 426 D HA 0.031 4.671 4.640 -0.000 0.000 0.228 426 D C 1.332 177.636 176.300 0.006 0.000 1.003 426 D CA 0.975 55.010 54.000 0.059 0.000 0.917 426 D CB -0.845 39.985 40.800 0.050 0.000 0.890 426 D HN 0.300 nan 8.370 nan 0.000 0.532 427 G N 0.130 109.007 108.800 0.128 0.000 2.777 427 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.211 427 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.211 427 G C 0.356 174.970 174.900 -0.478 0.000 1.149 427 G CA 0.219 45.208 45.100 -0.185 0.000 0.785 427 G HN 0.311 nan 8.290 nan 0.000 0.536 428 D N -0.807 119.480 120.400 -0.188 0.000 2.697 428 D HA -0.154 4.486 4.640 -0.000 0.000 0.238 428 D C -0.224 175.978 176.300 -0.163 0.000 1.152 428 D CA 0.251 54.166 54.000 -0.142 0.000 0.666 428 D CB -1.612 39.070 40.800 -0.198 0.000 1.037 428 D HN 0.392 nan 8.370 nan 0.000 0.423 429 W N 0.760 122.041 121.300 -0.031 0.000 2.223 429 W HA 0.346 5.005 4.660 -0.000 0.000 0.334 429 W C 1.480 177.996 176.519 -0.005 0.000 1.334 429 W CA -0.089 57.240 57.345 -0.027 0.000 1.246 429 W CB 0.493 29.940 29.460 -0.022 0.000 1.184 429 W HN 0.032 nan 8.180 nan 0.000 0.563 430 R N 1.713 122.354 120.500 0.234 0.000 2.837 430 R HA 0.272 4.612 4.340 -0.000 0.000 0.271 430 R C -0.662 175.762 176.300 0.207 0.000 0.993 430 R CA -1.272 54.932 56.100 0.173 0.000 0.931 430 R CB 1.546 31.916 30.300 0.116 0.000 1.206 430 R HN 0.304 nan 8.270 nan 0.000 0.474 431 D N 0.830 121.324 120.400 0.157 0.000 2.378 431 D HA 0.141 4.781 4.640 -0.000 0.000 0.238 431 D C 0.077 176.483 176.300 0.177 0.000 1.180 431 D CA 0.607 54.702 54.000 0.158 0.000 0.895 431 D CB 1.211 42.078 40.800 0.112 0.000 1.192 431 D HN 0.517 nan 8.370 nan 0.000 0.438 432 S N -1.357 114.463 115.700 0.201 0.000 2.671 432 S HA 0.608 5.078 4.470 -0.000 0.000 0.277 432 S C -0.147 174.573 174.600 0.201 0.000 1.165 432 S CA -0.539 57.794 58.200 0.221 0.000 0.822 432 S CB 1.585 64.998 63.200 0.354 0.000 1.150 432 S HN 0.340 nan 8.310 nan 0.000 0.479 433 A N 0.370 123.314 122.820 0.208 0.000 2.337 433 A HA 0.366 4.686 4.320 -0.000 0.000 0.227 433 A C 0.913 178.604 177.584 0.178 0.000 1.259 433 A CA -0.164 51.980 52.037 0.179 0.000 0.870 433 A CB -0.603 18.506 19.000 0.182 0.000 0.927 433 A HN 0.653 nan 8.150 nan 0.000 0.497 434 M N -0.670 119.044 119.600 0.191 0.000 2.493 434 M HA 0.204 4.684 4.480 -0.000 0.000 0.244 434 M C 1.272 177.635 176.300 0.105 0.000 1.182 434 M CA 0.304 55.673 55.300 0.116 0.000 0.981 434 M CB -0.844 31.739 32.600 -0.028 0.000 1.551 434 M HN 0.700 nan 8.290 nan 0.000 0.476 435 G N 2.471 111.344 108.800 0.123 0.000 2.179 435 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 435 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 435 G C 0.066 175.027 174.900 0.102 0.000 1.010 435 G CA 0.991 46.150 45.100 0.098 0.000 0.736 435 G HN 0.577 nan 8.290 nan 0.000 0.513 436 K N -1.828 118.664 120.400 0.155 0.000 2.607 436 K HA 0.676 4.996 4.320 -0.000 0.000 0.287 436 K C -0.515 176.244 176.600 0.265 0.000 0.996 436 K CA -1.342 55.047 56.287 0.169 0.000 0.876 436 K CB 1.286 33.891 32.500 0.175 0.000 1.496 436 K HN 0.066 nan 8.250 nan 0.000 0.415 437 K N 0.646 121.187 120.400 0.235 0.000 2.168 437 K HA 0.200 4.520 4.320 -0.000 0.000 0.258 437 K C -1.167 175.762 176.600 0.548 0.000 1.010 437 K CA -0.558 55.940 56.287 0.351 0.000 0.929 437 K CB 0.454 33.140 32.500 0.310 0.000 0.998 437 K HN 0.523 nan 8.250 nan 0.000 0.479 438 Y N -0.039 120.430 120.300 0.282 0.000 2.468 438 Y HA 0.339 4.889 4.550 0.000 0.000 0.342 438 Y C -0.739 175.039 175.900 -0.202 0.000 1.021 438 Y CA -0.563 57.479 58.100 -0.098 0.000 1.079 438 Y CB 2.019 40.216 38.460 -0.438 0.000 1.226 438 Y HN 0.513 nan 8.280 nan 0.000 0.460 439 S N 3.781 118.516 115.700 -1.608 0.000 2.557 439 S HA 0.328 4.798 4.470 -0.000 0.000 0.291 439 S C -0.022 173.812 174.600 -1.277 0.000 1.116 439 S CA -0.582 56.781 58.200 -1.395 0.000 0.992 439 S CB 0.578 62.623 63.200 -1.925 0.000 1.028 439 S HN 0.957 nan 8.310 nan 0.000 0.484 440 H N 2.712 121.302 119.070 -0.800 0.000 2.524 440 H HA 0.012 4.568 4.556 -0.000 0.000 0.282 440 H C 1.971 177.032 175.328 -0.446 0.000 1.016 440 H CA 0.832 56.618 56.048 -0.436 0.000 1.270 440 H CB 0.453 30.090 29.762 -0.208 0.000 1.394 440 H HN 0.498 nan 8.280 nan 0.000 0.568 441 R N 0.264 120.452 120.500 -0.520 0.000 2.087 441 R HA -0.035 4.305 4.340 -0.000 0.000 0.216 441 R C 0.842 176.721 176.300 -0.701 0.000 1.114 441 R CA 0.938 56.628 56.100 -0.683 0.000 1.002 441 R CB 0.106 29.795 30.300 -1.018 0.000 0.903 441 R HN 0.183 nan 8.270 nan 0.000 0.445 442 Y N -0.119 119.876 120.300 -0.509 0.000 2.467 442 Y HA 0.385 4.935 4.550 -0.000 0.000 0.250 442 Y C 1.176 176.897 175.900 -0.299 0.000 1.155 442 Y CA -0.041 57.868 58.100 -0.320 0.000 1.249 442 Y CB 0.903 39.245 38.460 -0.198 0.000 1.146 442 Y HN 0.386 nan 8.280 nan 0.000 0.524 443 G N 0.991 109.538 108.800 -0.421 0.000 2.547 443 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.271 443 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.271 443 G C 0.360 175.030 174.900 -0.383 0.000 1.209 443 G CA 0.485 45.365 45.100 -0.367 0.000 0.959 443 G HN 0.272 nan 8.290 nan 0.000 0.563 444 F N 3.002 123.058 119.950 0.176 0.000 2.811 444 F HA 0.455 4.982 4.527 -0.000 0.000 0.301 444 F C 1.831 177.804 175.800 0.288 0.000 1.151 444 F CA 1.763 59.931 58.000 0.280 0.000 1.412 444 F CB 0.319 39.429 39.000 0.185 0.000 1.113 444 F HN 1.299 nan 8.300 nan 0.000 0.579 445 G N 0.302 109.334 108.800 0.387 0.000 2.346 445 G HA2 0.060 4.020 3.960 -0.000 0.000 0.294 445 G HA3 0.060 4.020 3.960 -0.000 0.000 0.294 445 G C -1.365 173.636 174.900 0.168 0.000 1.294 445 G CA -1.064 44.216 45.100 0.300 0.000 0.962 445 G HN 0.159 nan 8.290 nan 0.000 0.508 446 K N -0.540 119.907 120.400 0.079 0.000 2.098 446 K HA 0.759 5.079 4.320 -0.000 0.000 0.261 446 K C 0.078 176.684 176.600 0.010 0.000 0.987 446 K CA -0.870 55.419 56.287 0.004 0.000 0.916 446 K CB 1.777 34.229 32.500 -0.079 0.000 1.039 446 K HN 0.449 nan 8.250 nan 0.000 0.455 447 I N 1.727 122.285 120.570 -0.021 0.000 2.496 447 I HA -0.009 4.161 4.170 -0.000 0.000 0.285 447 I C -0.089 176.039 176.117 0.019 0.000 1.080 447 I CA 0.120 61.414 61.300 -0.009 0.000 1.404 447 I CB 0.586 38.556 38.000 -0.051 0.000 1.403 447 I HN 0.710 nan 8.210 nan 0.000 0.539 448 D N 5.914 126.327 120.400 0.022 0.000 2.440 448 D HA 0.339 4.979 4.640 -0.000 0.000 0.252 448 D C 0.612 176.925 176.300 0.021 0.000 1.180 448 D CA -0.398 53.627 54.000 0.042 0.000 0.894 448 D CB 1.844 42.675 40.800 0.053 0.000 1.111 448 D HN 0.613 nan 8.370 nan 0.000 0.544 449 A N 4.112 126.933 122.820 0.002 0.000 1.884 449 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 449 A C 2.012 179.594 177.584 -0.005 0.000 1.197 449 A CA 1.564 53.585 52.037 -0.027 0.000 0.637 449 A CB -0.848 18.106 19.000 -0.076 0.000 0.827 449 A HN 0.837 nan 8.150 nan 0.000 0.450 450 H N 0.027 119.060 119.070 -0.063 0.000 2.319 450 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 450 H C 1.962 177.280 175.328 -0.017 0.000 1.092 450 H CA 2.087 58.109 56.048 -0.042 0.000 1.302 450 H CB -0.084 29.654 29.762 -0.040 0.000 1.373 450 H HN 0.510 nan 8.280 nan 0.000 0.497 451 K N 0.052 120.482 120.400 0.050 0.000 2.097 451 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 451 K C 2.333 178.902 176.600 -0.052 0.000 1.049 451 K CA 1.025 57.314 56.287 0.004 0.000 0.933 451 K CB -0.101 32.426 32.500 0.044 0.000 0.717 451 K HN 0.126 nan 8.250 nan 0.000 0.442 452 L N 1.313 122.509 121.223 -0.045 0.000 1.976 452 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 452 L C 1.972 178.801 176.870 -0.069 0.000 1.071 452 L CA 1.564 56.373 54.840 -0.051 0.000 0.746 452 L CB -0.377 41.672 42.059 -0.017 0.000 0.890 452 L HN -0.005 nan 8.230 nan 0.000 0.432 453 I N -0.004 120.519 120.570 -0.079 0.000 2.226 453 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 453 I C 2.517 178.573 176.117 -0.103 0.000 1.100 453 I CA 1.123 62.376 61.300 -0.079 0.000 1.374 453 I CB -0.743 37.205 38.000 -0.086 0.000 1.057 453 I HN 0.328 nan 8.210 nan 0.000 0.413 454 E N 0.423 120.514 120.200 -0.182 0.000 2.033 454 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 454 E C 2.235 178.807 176.600 -0.047 0.000 1.011 454 E CA 2.083 58.388 56.400 -0.158 0.000 0.815 454 E CB -0.526 29.048 29.700 -0.210 0.000 0.755 454 E HN 0.630 nan 8.360 nan 0.000 0.451 455 M N -0.036 119.549 119.600 -0.026 0.000 2.686 455 M HA 0.016 4.496 4.480 -0.000 0.000 0.246 455 M C 1.757 178.110 176.300 0.088 0.000 1.096 455 M CA 1.577 56.901 55.300 0.041 0.000 1.076 455 M CB -0.053 32.571 32.600 0.040 0.000 1.504 455 M HN -0.055 nan 8.290 nan 0.000 0.524 456 S N 0.263 115.981 115.700 0.030 0.000 2.496 456 S HA 0.068 4.538 4.470 -0.000 0.000 0.224 456 S C 1.675 176.347 174.600 0.119 0.000 0.996 456 S CA 0.143 58.383 58.200 0.067 0.000 0.927 456 S CB -0.243 62.953 63.200 -0.006 0.000 0.774 456 S HN 0.636 nan 8.310 nan 0.000 0.524 457 K N 1.325 121.769 120.400 0.074 0.000 2.097 457 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 457 K C 1.685 178.333 176.600 0.080 0.000 1.049 457 K CA 1.679 58.004 56.287 0.062 0.000 0.933 457 K CB -0.343 32.176 32.500 0.032 0.000 0.717 457 K HN 0.693 nan 8.250 nan 0.000 0.442 458 T N -2.796 111.819 114.554 0.103 0.000 3.182 458 T HA 0.054 4.404 4.350 -0.000 0.000 0.277 458 T C -0.191 174.580 174.700 0.117 0.000 1.013 458 T CA -0.785 61.365 62.100 0.083 0.000 0.900 458 T CB -0.147 68.756 68.868 0.059 0.000 1.098 458 T HN 0.230 nan 8.240 nan 0.000 0.543 459 W N 2.593 123.880 121.300 -0.021 0.000 2.266 459 W HA 0.438 5.098 4.660 0.000 0.000 0.317 459 W C -0.684 175.810 176.519 -0.042 0.000 1.310 459 W CA -0.451 56.875 57.345 -0.031 0.000 1.207 459 W CB 0.663 30.105 29.460 -0.029 0.000 1.199 459 W HN 0.340 nan 8.180 nan 0.000 0.544 460 E N 4.981 124.697 120.200 -0.807 0.000 2.134 460 E HA 0.107 4.457 4.350 -0.000 0.000 0.278 460 E C -0.327 175.753 176.600 -0.867 0.000 0.959 460 E CA -0.684 55.340 56.400 -0.626 0.000 0.783 460 E CB 0.517 29.933 29.700 -0.475 0.000 1.095 460 E HN 0.335 nan 8.360 nan 0.000 0.399 461 N N 2.428 120.911 118.700 -0.362 0.000 2.356 461 N HA -0.039 4.701 4.740 -0.000 0.000 0.252 461 N C -0.159 175.191 175.510 -0.267 0.000 1.241 461 N CA 0.141 53.093 53.050 -0.162 0.000 0.861 461 N CB 0.740 39.209 38.487 -0.029 0.000 1.075 461 N HN 0.382 nan 8.380 nan 0.000 0.461 462 V N 0.438 120.217 119.914 -0.225 0.000 3.264 462 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 462 V C 0.772 176.766 176.094 -0.166 0.000 1.086 462 V CA -0.970 61.161 62.300 -0.281 0.000 1.090 462 V CB 0.639 32.222 31.823 -0.400 0.000 1.112 462 V HN 0.464 nan 8.190 nan 0.000 0.472 463 N N 0.793 119.403 118.700 -0.151 0.000 2.326 463 N HA 0.376 5.116 4.740 -0.000 0.000 0.239 463 N C 0.266 175.732 175.510 -0.073 0.000 1.301 463 N CA 0.471 53.458 53.050 -0.105 0.000 0.909 463 N CB 0.415 38.836 38.487 -0.111 0.000 1.156 463 N HN 1.200 nan 8.380 nan 0.000 0.462 464 A N 0.310 123.102 122.820 -0.046 0.000 2.531 464 A HA -0.025 4.295 4.320 -0.000 0.000 0.236 464 A C 0.680 178.260 177.584 -0.006 0.000 1.062 464 A CA -0.064 51.971 52.037 -0.004 0.000 0.760 464 A CB -0.135 18.867 19.000 0.004 0.000 0.995 464 A HN 0.646 nan 8.150 nan 0.000 0.501 465 Q N 0.625 120.472 119.800 0.078 0.000 2.392 465 Q HA 0.362 4.702 4.340 -0.000 0.000 0.262 465 Q C 0.040 176.087 176.000 0.079 0.000 1.003 465 Q CA 0.735 56.619 55.803 0.136 0.000 0.888 465 Q CB 0.500 29.444 28.738 0.344 0.000 1.260 465 Q HN 0.840 nan 8.270 nan 0.000 0.435 466 T N 1.868 116.448 114.554 0.043 0.000 2.681 466 T HA 0.739 5.089 4.350 -0.000 0.000 0.296 466 T C -2.140 172.643 174.700 0.138 0.000 1.157 466 T CA -0.458 61.494 62.100 -0.247 0.000 1.025 466 T CB 0.630 69.303 68.868 -0.325 0.000 1.441 466 T HN 0.763 nan 8.240 nan 0.000 0.504 467 W N 0.228 121.596 121.300 0.114 0.000 3.025 467 W HA 0.790 5.450 4.660 -0.000 0.000 0.343 467 W C -2.353 174.155 176.519 -0.018 0.000 1.246 467 W CA -1.374 55.992 57.345 0.035 0.000 1.178 467 W CB 0.597 29.812 29.460 -0.408 0.000 1.463 467 W HN 0.563 nan 8.180 nan 0.000 0.578 468 F N 3.046 122.931 119.950 -0.107 0.000 2.659 468 F HA 0.539 5.066 4.527 -0.000 0.000 0.342 468 F C -1.553 174.167 175.800 -0.133 0.000 1.168 468 F CA -1.731 56.107 58.000 -0.270 0.000 1.003 468 F CB 0.792 39.444 39.000 -0.579 0.000 1.267 468 F HN 0.437 nan 8.300 nan 0.000 0.463 469 Y N 6.602 126.552 120.300 -0.585 0.000 2.327 469 Y HA 0.469 5.019 4.550 -0.000 0.000 0.336 469 Y C -0.175 175.240 175.900 -0.809 0.000 1.035 469 Y CA -1.243 56.510 58.100 -0.578 0.000 1.165 469 Y CB 1.224 39.489 38.460 -0.326 0.000 1.181 469 Y HN 0.349 nan 8.280 nan 0.000 0.494 470 L N 6.281 127.168 121.223 -0.559 0.000 2.421 470 L HA 0.379 4.719 4.340 -0.000 0.000 0.263 470 L C -2.031 174.592 176.870 -0.412 0.000 1.122 470 L CA -1.890 52.616 54.840 -0.557 0.000 0.804 470 L CB 0.311 42.061 42.059 -0.515 0.000 1.150 470 L HN 0.434 nan 8.230 nan 0.000 0.457 471 P HA 0.081 nan 4.420 nan 0.000 0.275 471 P C -0.752 176.329 177.300 -0.366 0.000 1.228 471 P CA -0.427 62.507 63.100 -0.277 0.000 0.786 471 P CB 0.413 32.000 31.700 -0.188 0.000 0.927 472 T N 2.661 117.018 114.554 -0.328 0.000 2.928 472 T HA 0.156 4.506 4.350 -0.000 0.000 0.305 472 T C 0.200 174.591 174.700 -0.514 0.000 1.035 472 T CA 0.365 62.190 62.100 -0.458 0.000 1.145 472 T CB -0.102 68.494 68.868 -0.454 0.000 0.963 472 T HN 0.255 nan 8.240 nan 0.000 0.545 473 L N 4.270 125.114 121.223 -0.631 0.000 2.325 473 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 473 L C -1.291 175.308 176.870 -0.451 0.000 1.004 473 L CA -0.674 53.898 54.840 -0.446 0.000 0.823 473 L CB 0.815 42.612 42.059 -0.437 0.000 1.236 473 L HN 0.595 nan 8.230 nan 0.000 0.415 474 Y N 5.216 125.482 120.300 -0.057 0.000 2.724 474 Y HA 0.199 4.749 4.550 -0.000 0.000 0.332 474 Y C 1.314 177.178 175.900 -0.061 0.000 1.276 474 Y CA -0.414 57.663 58.100 -0.039 0.000 1.597 474 Y CB 0.195 38.640 38.460 -0.024 0.000 1.584 474 Y HN 0.452 nan 8.280 nan 0.000 0.478 475 V N 0.253 120.109 119.914 -0.097 0.000 2.287 475 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 475 V C 1.583 177.617 176.094 -0.099 0.000 1.053 475 V CA 1.743 63.929 62.300 -0.190 0.000 1.027 475 V CB -0.622 30.801 31.823 -0.666 0.000 0.646 475 V HN 0.873 nan 8.190 nan 0.000 0.447 476 S N 0.145 115.806 115.700 -0.066 0.000 3.447 476 S HA -0.229 4.241 4.470 -0.000 0.000 0.371 476 S C 0.091 174.711 174.600 0.034 0.000 0.951 476 S CA 0.700 58.939 58.200 0.064 0.000 1.269 476 S CB -0.888 62.387 63.200 0.125 0.000 0.919 476 S HN 0.782 nan 8.310 nan 0.000 0.516 477 Q N 0.418 120.218 119.800 -0.000 0.000 2.418 477 Q HA 0.829 5.169 4.340 -0.000 0.000 0.276 477 Q C -0.498 175.538 176.000 0.060 0.000 1.081 477 Q CA -0.728 55.097 55.803 0.038 0.000 0.864 477 Q CB 2.184 30.948 28.738 0.042 0.000 1.384 477 Q HN 0.368 nan 8.270 nan 0.000 0.467 478 S N -0.536 115.200 115.700 0.060 0.000 2.570 478 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 478 S C -1.669 172.962 174.600 0.052 0.000 1.149 478 S CA -0.334 57.900 58.200 0.055 0.000 0.837 478 S CB 2.163 65.393 63.200 0.050 0.000 1.124 478 S HN 0.580 nan 8.310 nan 0.000 0.465 479 T N 1.542 116.125 114.554 0.049 0.000 2.907 479 T HA 0.423 4.773 4.350 -0.000 0.000 0.344 479 T C -1.542 173.186 174.700 0.045 0.000 1.675 479 T CA -0.456 61.669 62.100 0.042 0.000 1.076 479 T CB 0.840 69.731 68.868 0.038 0.000 1.483 479 T HN 0.795 nan 8.240 nan 0.000 0.487 480 N N 1.194 119.919 118.700 0.041 0.000 2.240 480 N HA 0.209 4.949 4.740 -0.000 0.000 0.240 480 N C -0.500 175.028 175.510 0.029 0.000 1.277 480 N CA -0.419 52.660 53.050 0.048 0.000 0.873 480 N CB 1.016 39.534 38.487 0.052 0.000 1.222 480 N HN 0.375 nan 8.380 nan 0.000 0.507 481 S N 0.108 115.820 115.700 0.019 0.000 2.473 481 S HA 0.335 4.805 4.470 -0.000 0.000 0.307 481 S C 1.097 175.695 174.600 -0.004 0.000 1.094 481 S CA -0.222 57.981 58.200 0.004 0.000 1.070 481 S CB 1.126 64.329 63.200 0.006 0.000 1.019 481 S HN 0.267 nan 8.310 nan 0.000 0.480 482 T N 1.415 115.959 114.554 -0.017 0.000 3.113 482 T HA 0.091 4.441 4.350 -0.000 0.000 0.263 482 T C 0.795 175.484 174.700 -0.018 0.000 1.143 482 T CA 0.605 62.691 62.100 -0.023 0.000 1.090 482 T CB -0.166 68.680 68.868 -0.037 0.000 0.922 482 T HN 0.603 nan 8.240 nan 0.000 0.521 483 E N 1.109 121.302 120.200 -0.012 0.000 2.474 483 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 483 E C 0.218 176.815 176.600 -0.005 0.000 1.041 483 E CA 0.224 56.618 56.400 -0.010 0.000 0.874 483 E CB 0.255 29.951 29.700 -0.008 0.000 0.914 483 E HN 0.728 nan 8.360 nan 0.000 0.498 484 E N 0.961 121.161 120.200 -0.001 0.000 2.109 484 E HA 0.236 4.586 4.350 -0.000 0.000 0.278 484 E C -0.804 175.798 176.600 0.003 0.000 0.954 484 E CA -0.125 56.279 56.400 0.005 0.000 0.779 484 E CB 1.318 31.026 29.700 0.014 0.000 1.093 484 E HN -0.208 nan 8.360 nan 0.000 0.401 485 T N 4.009 118.564 114.554 0.001 0.000 2.749 485 T HA 0.313 4.663 4.350 -0.000 0.000 0.287 485 T C -0.012 174.697 174.700 0.015 0.000 0.970 485 T CA -0.584 61.512 62.100 -0.006 0.000 0.980 485 T CB 0.350 69.207 68.868 -0.018 0.000 0.924 485 T HN 0.259 nan 8.240 nan 0.000 0.456 486 L N 5.177 126.418 121.223 0.029 0.000 2.268 486 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 486 L C 0.740 177.673 176.870 0.105 0.000 1.064 486 L CA -0.470 54.433 54.840 0.104 0.000 0.824 486 L CB 0.031 42.213 42.059 0.205 0.000 1.202 486 L HN 0.706 nan 8.230 nan 0.000 0.433 487 E N 2.294 122.538 120.200 0.074 0.000 2.244 487 E HA 0.711 5.061 4.350 -0.000 0.000 0.266 487 E C -1.073 175.557 176.600 0.050 0.000 0.914 487 E CA -0.873 55.546 56.400 0.032 0.000 0.794 487 E CB 2.462 32.160 29.700 -0.003 0.000 1.210 487 E HN 0.275 nan 8.360 nan 0.000 0.414 488 S N 1.121 116.822 115.700 0.002 0.000 2.540 488 S HA 0.530 5.000 4.470 -0.000 0.000 0.275 488 S C -1.374 173.334 174.600 0.180 0.000 1.123 488 S CA -0.599 57.664 58.200 0.105 0.000 0.907 488 S CB 1.601 64.909 63.200 0.180 0.000 1.081 488 S HN 0.423 nan 8.310 nan 0.000 0.476 489 V N 4.593 124.675 119.914 0.281 0.000 2.914 489 V HA 0.726 4.846 4.120 -0.000 0.000 0.314 489 V C -0.591 175.711 176.094 0.347 0.000 1.084 489 V CA -0.761 61.722 62.300 0.305 0.000 0.963 489 V CB 1.851 33.778 31.823 0.174 0.000 1.025 489 V HN 0.884 nan 8.190 nan 0.000 0.432 490 I N 1.518 122.303 120.570 0.359 0.000 2.607 490 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 490 I C -0.521 175.746 176.117 0.250 0.000 1.129 490 I CA 0.136 61.579 61.300 0.239 0.000 1.042 490 I CB 2.373 40.453 38.000 0.135 0.000 1.242 490 I HN 0.675 nan 8.210 nan 0.000 0.421 491 T N 7.837 122.494 114.554 0.172 0.000 2.799 491 T HA 0.568 4.918 4.350 -0.000 0.000 0.286 491 T C -0.217 174.580 174.700 0.162 0.000 0.973 491 T CA -0.189 62.013 62.100 0.170 0.000 1.035 491 T CB 0.792 69.725 68.868 0.108 0.000 0.932 491 T HN 0.288 nan 8.240 nan 0.000 0.469 492 I N 3.211 123.903 120.570 0.203 0.000 2.378 492 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 492 I C 0.674 176.834 176.117 0.071 0.000 0.992 492 I CA -0.730 60.658 61.300 0.146 0.000 1.154 492 I CB 1.700 39.807 38.000 0.179 0.000 1.315 492 I HN 0.635 nan 8.210 nan 0.000 0.448 493 S N 3.316 119.024 115.700 0.013 0.000 2.616 493 S HA 0.245 4.715 4.470 -0.000 0.000 0.277 493 S C 0.782 175.345 174.600 -0.062 0.000 1.234 493 S CA -0.537 57.656 58.200 -0.011 0.000 1.028 493 S CB 2.170 65.367 63.200 -0.005 0.000 0.988 493 S HN 0.672 nan 8.310 nan 0.000 0.522 494 E N 1.555 121.733 120.200 -0.038 0.000 2.110 494 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 494 E C 1.752 178.309 176.600 -0.072 0.000 0.988 494 E CA 1.706 58.078 56.400 -0.048 0.000 0.804 494 E CB -0.309 29.380 29.700 -0.019 0.000 0.745 494 E HN 0.742 nan 8.360 nan 0.000 0.458 495 K N 0.055 120.421 120.400 -0.056 0.000 2.032 495 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 495 K C 2.137 178.685 176.600 -0.087 0.000 1.048 495 K CA 2.024 58.278 56.287 -0.054 0.000 0.927 495 K CB -0.737 31.745 32.500 -0.030 0.000 0.712 495 K HN 0.089 nan 8.250 nan 0.000 0.441 496 S N 0.618 116.248 115.700 -0.118 0.000 2.356 496 S HA -0.084 4.386 4.470 -0.000 0.000 0.223 496 S C 1.838 176.209 174.600 -0.380 0.000 1.032 496 S CA 1.507 59.602 58.200 -0.174 0.000 1.005 496 S CB -0.365 62.753 63.200 -0.137 0.000 0.867 496 S HN 0.274 nan 8.310 nan 0.000 0.449 497 L N 0.941 121.875 121.223 -0.481 0.000 2.056 497 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 497 L C 2.786 179.550 176.870 -0.177 0.000 1.078 497 L CA 1.247 55.801 54.840 -0.476 0.000 0.749 497 L CB -0.518 41.343 42.059 -0.331 0.000 0.901 497 L HN 0.284 nan 8.230 nan 0.000 0.433 498 Q N 0.508 120.237 119.800 -0.118 0.000 2.084 498 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 498 Q C 1.570 177.535 176.000 -0.058 0.000 0.978 498 Q CA 1.852 57.618 55.803 -0.062 0.000 0.844 498 Q CB -0.059 28.650 28.738 -0.049 0.000 0.898 498 Q HN 0.364 nan 8.270 nan 0.000 0.426 499 D N -0.911 119.449 120.400 -0.067 0.000 2.312 499 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 499 D C 0.742 177.020 176.300 -0.037 0.000 0.964 499 D CA 1.085 55.060 54.000 -0.043 0.000 0.877 499 D CB -0.014 40.769 40.800 -0.029 0.000 0.924 499 D HN 0.387 nan 8.370 nan 0.000 0.515 500 A N 0.297 123.087 122.820 -0.050 0.000 2.307 500 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 500 A C 0.944 178.516 177.584 -0.020 0.000 1.228 500 A CA 0.148 52.178 52.037 -0.012 0.000 0.857 500 A CB -0.313 18.713 19.000 0.043 0.000 0.897 500 A HN 0.142 nan 8.150 nan 0.000 0.495 501 N N -2.095 116.586 118.700 -0.032 0.000 2.741 501 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 501 N C -0.573 174.920 175.510 -0.029 0.000 1.115 501 N CA 0.747 53.769 53.050 -0.047 0.000 0.724 501 N CB -2.334 36.103 38.487 -0.083 0.000 1.090 501 N HN 0.485 nan 8.380 nan 0.000 0.558 502 F N 0.841 120.703 119.950 -0.147 0.000 2.391 502 F HA 0.348 4.875 4.527 -0.000 0.000 0.359 502 F C 1.358 177.095 175.800 -0.104 0.000 1.122 502 F CA -0.516 57.405 58.000 -0.132 0.000 1.120 502 F CB 0.865 39.761 39.000 -0.173 0.000 1.142 502 F HN 0.067 nan 8.300 nan 0.000 0.483 503 K N 5.521 125.765 120.400 -0.262 0.000 2.056 503 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 503 K C -0.071 176.491 176.600 -0.064 0.000 1.035 503 K CA 0.566 56.776 56.287 -0.129 0.000 0.955 503 K CB 0.330 32.736 32.500 -0.156 0.000 0.769 503 K HN 0.766 nan 8.250 nan 0.000 0.447 504 R N -0.197 120.155 120.500 -0.247 0.000 2.739 504 R HA 0.387 4.727 4.340 -0.000 0.000 0.271 504 R C -0.832 175.397 176.300 -0.119 0.000 1.010 504 R CA -0.840 55.242 56.100 -0.029 0.000 0.897 504 R CB 0.781 31.097 30.300 0.026 0.000 1.236 504 R HN -0.045 nan 8.270 nan 0.000 0.466 505 I N 1.392 122.070 120.570 0.179 0.000 2.638 505 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 505 I C 0.674 176.607 176.117 -0.307 0.000 1.088 505 I CA 0.208 61.608 61.300 0.165 0.000 1.397 505 I CB 1.236 39.424 38.000 0.314 0.000 1.414 505 I HN 0.797 nan 8.210 nan 0.000 0.566 506 E N 2.689 122.571 120.200 -0.529 0.000 3.161 506 E HA 0.233 4.583 4.350 -0.000 0.000 0.197 506 E C -0.293 175.718 176.600 -0.983 0.000 1.204 506 E CA -0.466 54.919 56.400 -1.692 0.000 1.180 506 E CB 0.400 29.140 29.700 -1.600 0.000 2.346 506 E HN 0.514 nan 8.360 nan 0.000 0.537 507 H N 0.438 119.292 119.070 -0.361 0.000 2.483 507 H HA 0.505 5.061 4.556 -0.000 0.000 0.338 507 H C -0.709 174.748 175.328 0.215 0.000 1.152 507 H CA -0.390 55.674 56.048 0.027 0.000 1.264 507 H CB 1.978 31.746 29.762 0.009 0.000 1.510 507 H HN -0.033 nan 8.280 nan 0.000 0.530 508 V N 1.674 121.799 119.914 0.352 0.000 2.709 508 V HA 0.295 4.415 4.120 -0.000 0.000 0.308 508 V C -0.054 176.176 176.094 0.227 0.000 1.062 508 V CA -0.747 61.711 62.300 0.263 0.000 0.901 508 V CB 2.138 34.068 31.823 0.178 0.000 1.003 508 V HN 1.011 nan 8.190 nan 0.000 0.425 509 T N 0.986 115.648 114.554 0.181 0.000 2.900 509 T HA 0.840 5.190 4.350 -0.000 0.000 0.295 509 T C -1.148 173.587 174.700 0.059 0.000 1.044 509 T CA -0.783 61.381 62.100 0.107 0.000 0.995 509 T CB 1.927 70.835 68.868 0.066 0.000 1.072 509 T HN 0.361 nan 8.240 nan 0.000 0.473 510 V N 2.310 122.280 119.914 0.092 0.000 2.525 510 V HA 0.507 4.627 4.120 -0.000 0.000 0.299 510 V C -0.092 176.061 176.094 0.099 0.000 1.034 510 V CA -0.686 61.704 62.300 0.149 0.000 0.863 510 V CB 1.933 33.911 31.823 0.257 0.000 0.999 510 V HN 1.148 nan 8.190 nan 0.000 0.423 511 T N 5.113 119.686 114.554 0.031 0.000 2.749 511 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 511 T C -0.141 174.623 174.700 0.107 0.000 0.970 511 T CA -0.305 61.774 62.100 -0.034 0.000 0.980 511 T CB 1.282 70.076 68.868 -0.123 0.000 0.924 511 T HN 0.697 nan 8.240 nan 0.000 0.456 512 V N 0.476 120.474 119.914 0.141 0.000 3.019 512 V HA 0.858 4.978 4.120 -0.000 0.000 0.317 512 V C -1.075 175.176 176.094 0.261 0.000 1.094 512 V CA -1.119 61.334 62.300 0.256 0.000 1.000 512 V CB 2.326 34.287 31.823 0.229 0.000 1.060 512 V HN 0.671 nan 8.190 nan 0.000 0.443 513 D N 1.944 122.547 120.400 0.338 0.000 2.389 513 D HA 0.536 5.176 4.640 -0.000 0.000 0.256 513 D C -1.002 175.561 176.300 0.438 0.000 1.239 513 D CA -0.143 54.070 54.000 0.355 0.000 0.925 513 D CB 0.656 41.640 40.800 0.306 0.000 1.145 513 D HN 0.701 nan 8.370 nan 0.000 0.542 514 I N 2.529 123.330 120.570 0.386 0.000 2.468 514 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 514 I C -0.208 176.066 176.117 0.261 0.000 1.039 514 I CA -0.880 60.589 61.300 0.281 0.000 1.074 514 I CB 1.867 40.015 38.000 0.248 0.000 1.228 514 I HN 0.088 nan 8.210 nan 0.000 0.436 515 D N 4.477 124.966 120.400 0.148 0.000 2.304 515 D HA 0.442 5.082 4.640 -0.000 0.000 0.247 515 D C -0.053 176.303 176.300 0.094 0.000 1.089 515 D CA 0.363 54.454 54.000 0.150 0.000 0.910 515 D CB 2.084 43.011 40.800 0.212 0.000 1.199 515 D HN 0.603 nan 8.370 nan 0.000 0.426 516 T N -1.958 112.629 114.554 0.056 0.000 2.993 516 T HA 0.290 4.640 4.350 -0.000 0.000 0.312 516 T C 0.580 175.271 174.700 -0.015 0.000 1.115 516 T CA -0.807 61.314 62.100 0.034 0.000 1.027 516 T CB 1.778 70.671 68.868 0.042 0.000 1.116 516 T HN 0.208 nan 8.240 nan 0.000 0.464 517 E N 1.782 121.967 120.200 -0.025 0.000 2.152 517 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 517 E C 0.210 176.727 176.600 -0.138 0.000 0.983 517 E CA 0.862 57.220 56.400 -0.070 0.000 0.818 517 E CB 0.152 29.810 29.700 -0.070 0.000 0.758 517 E HN 0.619 nan 8.360 nan 0.000 0.467 518 I N 0.758 121.232 120.570 -0.160 0.000 2.560 518 I HA 0.155 4.325 4.170 -0.000 0.000 0.278 518 I C 0.809 176.889 176.117 -0.062 0.000 1.089 518 I CA -0.356 60.828 61.300 -0.193 0.000 1.086 518 I CB 1.570 39.276 38.000 -0.489 0.000 1.202 518 I HN -0.113 nan 8.210 nan 0.000 0.471 519 R N 3.811 124.268 120.500 -0.070 0.000 2.091 519 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 519 R C 2.000 178.341 176.300 0.068 0.000 1.136 519 R CA 2.164 58.236 56.100 -0.045 0.000 0.959 519 R CB -0.116 30.047 30.300 -0.228 0.000 0.856 519 R HN 0.817 nan 8.270 nan 0.000 0.437 520 G N -0.838 107.979 108.800 0.028 0.000 2.501 520 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 520 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 520 G C 1.027 175.985 174.900 0.097 0.000 1.114 520 G CA 1.261 46.392 45.100 0.053 0.000 0.757 520 G HN 0.545 nan 8.290 nan 0.000 0.559 521 T N -2.041 112.596 114.554 0.138 0.000 3.223 521 T HA 0.336 4.686 4.350 -0.000 0.000 0.259 521 T C 0.332 175.111 174.700 0.131 0.000 1.015 521 T CA -0.260 61.928 62.100 0.146 0.000 0.908 521 T CB 0.468 69.488 68.868 0.254 0.000 1.054 521 T HN -0.038 nan 8.240 nan 0.000 0.567 522 T N 3.304 117.957 114.554 0.165 0.000 2.770 522 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 522 T C 0.110 174.878 174.700 0.113 0.000 0.988 522 T CA -0.658 61.537 62.100 0.159 0.000 0.957 522 T CB 1.530 70.572 68.868 0.290 0.000 0.930 522 T HN 0.523 nan 8.240 nan 0.000 0.443 523 T N -0.242 114.310 114.554 -0.004 0.000 2.918 523 T HA 0.786 5.136 4.350 -0.000 0.000 0.286 523 T C -0.637 173.937 174.700 -0.209 0.000 1.026 523 T CA -0.790 61.262 62.100 -0.079 0.000 1.031 523 T CB 1.397 70.222 68.868 -0.072 0.000 1.046 523 T HN 0.308 nan 8.240 nan 0.000 0.479 524 V N 2.480 122.207 119.914 -0.312 0.000 2.524 524 V HA 0.467 4.587 4.120 -0.000 0.000 0.297 524 V C -1.178 174.704 176.094 -0.353 0.000 1.035 524 V CA -0.819 61.226 62.300 -0.426 0.000 0.867 524 V CB 1.723 33.150 31.823 -0.660 0.000 1.004 524 V HN 0.990 nan 8.190 nan 0.000 0.426 525 D N 3.254 123.497 120.400 -0.260 0.000 2.350 525 D HA 0.702 5.342 4.640 -0.000 0.000 0.238 525 D C -1.037 175.189 176.300 -0.122 0.000 0.989 525 D CA -0.434 53.471 54.000 -0.158 0.000 0.921 525 D CB 3.168 43.903 40.800 -0.109 0.000 1.297 525 D HN 0.377 nan 8.370 nan 0.000 0.490 526 L N 1.392 122.614 121.223 -0.002 0.000 2.409 526 L HA 0.511 4.851 4.340 -0.000 0.000 0.272 526 L C -1.447 175.517 176.870 0.156 0.000 0.980 526 L CA -0.393 54.496 54.840 0.083 0.000 0.826 526 L CB 1.362 43.529 42.059 0.180 0.000 1.268 526 L HN 0.318 nan 8.230 nan 0.000 0.407 527 I N 3.925 124.558 120.570 0.105 0.000 2.406 527 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 527 I C 0.317 176.387 176.117 -0.079 0.000 0.999 527 I CA -0.530 60.802 61.300 0.053 0.000 1.124 527 I CB 2.024 40.024 38.000 0.000 0.000 1.289 527 I HN 0.751 nan 8.210 nan 0.000 0.441 528 S N 5.842 121.401 115.700 -0.235 0.000 2.655 528 S HA 0.412 4.882 4.470 -0.000 0.000 0.265 528 S C -1.916 172.293 174.600 -0.652 0.000 1.240 528 S CA -1.078 56.578 58.200 -0.905 0.000 0.986 528 S CB 1.251 63.987 63.200 -0.774 0.000 0.985 528 S HN 0.368 nan 8.310 nan 0.000 0.562 529 P HA -0.016 nan 4.420 nan 0.000 0.217 529 P C 0.978 178.144 177.300 -0.224 0.000 1.148 529 P CA 1.833 64.680 63.100 -0.421 0.000 0.828 529 P CB -0.164 31.313 31.700 -0.371 0.000 0.783 530 A N -1.531 121.172 122.820 -0.196 0.000 2.251 530 A HA 0.470 4.790 4.320 -0.000 0.000 0.209 530 A C 1.642 179.193 177.584 -0.053 0.000 1.187 530 A CA 0.694 52.681 52.037 -0.083 0.000 0.823 530 A CB -1.099 17.881 19.000 -0.033 0.000 0.846 530 A HN 0.244 nan 8.150 nan 0.000 0.486 531 G N -0.684 108.068 108.800 -0.079 0.000 2.176 531 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.253 531 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.253 531 G C 0.160 175.066 174.900 0.010 0.000 0.979 531 G CA 0.142 45.221 45.100 -0.034 0.000 0.641 531 G HN 0.462 nan 8.290 nan 0.000 0.530 532 I N 1.215 121.804 120.570 0.032 0.000 2.598 532 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 532 I C 0.850 177.061 176.117 0.157 0.000 1.140 532 I CA 0.015 61.369 61.300 0.090 0.000 1.420 532 I CB 0.854 38.927 38.000 0.121 0.000 1.387 532 I HN 0.243 nan 8.210 nan 0.000 0.553 533 I N 5.601 126.241 120.570 0.116 0.000 2.460 533 I HA 0.333 4.503 4.170 -0.000 0.000 0.298 533 I C -0.387 175.837 176.117 0.179 0.000 0.989 533 I CA -0.057 61.327 61.300 0.141 0.000 1.173 533 I CB 1.415 39.448 38.000 0.055 0.000 1.338 533 I HN 0.450 nan 8.210 nan 0.000 0.456 534 S N 5.353 121.198 115.700 0.241 0.000 2.596 534 S HA 0.395 4.865 4.470 -0.000 0.000 0.318 534 S C -0.697 174.036 174.600 0.222 0.000 1.097 534 S CA -0.637 57.749 58.200 0.310 0.000 1.080 534 S CB 0.878 64.282 63.200 0.340 0.000 0.991 534 S HN 0.625 nan 8.310 nan 0.000 0.471 535 N N 3.486 122.365 118.700 0.297 0.000 2.555 535 N HA 0.230 4.970 4.740 -0.000 0.000 0.244 535 N C 1.040 176.569 175.510 0.031 0.000 1.114 535 N CA -0.204 52.865 53.050 0.031 0.000 0.963 535 N CB 0.447 38.861 38.487 -0.122 0.000 1.276 535 N HN 0.507 nan 8.380 nan 0.000 0.510 536 L N 0.353 121.477 121.223 -0.165 0.000 2.007 536 L HA 0.067 4.407 4.340 -0.000 0.000 0.205 536 L C 1.407 177.891 176.870 -0.643 0.000 1.073 536 L CA 0.599 55.172 54.840 -0.444 0.000 0.744 536 L CB -0.332 41.256 42.059 -0.785 0.000 0.898 536 L HN 0.430 nan 8.230 nan 0.000 0.435 537 G N 0.033 108.425 108.800 -0.681 0.000 2.417 537 G HA2 0.526 4.486 3.960 -0.000 0.000 0.320 537 G HA3 0.526 4.486 3.960 -0.000 0.000 0.320 537 G C -0.856 174.032 174.900 -0.021 0.000 1.204 537 G CA -0.199 44.704 45.100 -0.328 0.000 0.923 537 G HN -0.005 nan 8.290 nan 0.000 0.466 538 V N 0.327 120.361 119.914 0.200 0.000 3.113 538 V HA 0.741 4.861 4.120 -0.000 0.000 0.316 538 V C 0.155 176.303 176.094 0.089 0.000 1.125 538 V CA -1.158 61.195 62.300 0.088 0.000 1.026 538 V CB 1.599 33.455 31.823 0.055 0.000 1.080 538 V HN 0.502 nan 8.190 nan 0.000 0.444 539 V N 2.602 122.533 119.914 0.028 0.000 2.485 539 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 539 V C 0.565 176.647 176.094 -0.021 0.000 1.022 539 V CA 0.206 62.517 62.300 0.019 0.000 1.067 539 V CB -0.002 31.821 31.823 0.001 0.000 0.967 539 V HN 0.873 nan 8.190 nan 0.000 0.479 540 R N 5.643 126.123 120.500 -0.033 0.000 2.363 540 R HA 0.272 4.612 4.340 -0.000 0.000 0.297 540 R C -2.079 174.194 176.300 -0.044 0.000 1.208 540 R CA -1.629 54.417 56.100 -0.089 0.000 1.121 540 R CB 1.451 31.629 30.300 -0.203 0.000 1.124 540 R HN 0.456 nan 8.270 nan 0.000 0.561 541 P HA -0.226 nan 4.420 nan 0.000 0.217 541 P C 0.760 178.053 177.300 -0.012 0.000 1.158 541 P CA 1.518 64.612 63.100 -0.009 0.000 0.887 541 P CB 0.232 31.926 31.700 -0.011 0.000 0.792 542 R N -1.405 119.080 120.500 -0.024 0.000 2.235 542 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 542 R C 0.594 176.874 176.300 -0.034 0.000 1.059 542 R CA 0.407 56.494 56.100 -0.023 0.000 0.997 542 R CB -0.646 29.643 30.300 -0.019 0.000 0.884 542 R HN 0.217 nan 8.270 nan 0.000 0.462 543 D N 0.969 121.340 120.400 -0.048 0.000 2.352 543 D HA 0.028 4.668 4.640 -0.000 0.000 0.245 543 D C 0.463 176.729 176.300 -0.057 0.000 1.224 543 D CA -0.143 53.819 54.000 -0.064 0.000 0.879 543 D CB 1.315 42.065 40.800 -0.082 0.000 1.057 543 D HN -0.029 nan 8.370 nan 0.000 0.491 544 V N 1.693 121.566 119.914 -0.069 0.000 3.070 544 V HA 0.285 4.405 4.120 -0.000 0.000 0.345 544 V C 0.724 176.757 176.094 -0.101 0.000 1.403 544 V CA -0.773 61.479 62.300 -0.080 0.000 1.155 544 V CB -0.154 31.630 31.823 -0.065 0.000 1.140 544 V HN 0.378 nan 8.190 nan 0.000 0.505 545 S N 1.717 117.348 115.700 -0.115 0.000 2.568 545 S HA 0.246 4.716 4.470 -0.000 0.000 0.282 545 S C 1.294 175.818 174.600 -0.127 0.000 1.338 545 S CA 0.568 58.690 58.200 -0.130 0.000 1.045 545 S CB 1.126 64.225 63.200 -0.169 0.000 0.873 545 S HN 1.117 nan 8.310 nan 0.000 0.516 546 S N 2.147 117.782 115.700 -0.108 0.000 2.568 546 S HA 0.284 4.754 4.470 -0.000 0.000 0.232 546 S C 0.717 175.270 174.600 -0.079 0.000 0.975 546 S CA -0.433 57.715 58.200 -0.087 0.000 0.949 546 S CB -0.059 63.102 63.200 -0.066 0.000 0.829 546 S HN 0.800 nan 8.310 nan 0.000 0.479 547 E N 1.485 121.619 120.200 -0.111 0.000 2.435 547 E HA 0.270 4.620 4.350 -0.000 0.000 0.195 547 E C 1.414 177.944 176.600 -0.117 0.000 1.029 547 E CA 0.149 56.488 56.400 -0.101 0.000 0.865 547 E CB -0.179 29.449 29.700 -0.119 0.000 0.833 547 E HN 0.686 nan 8.360 nan 0.000 0.510 548 G N 1.571 110.256 108.800 -0.193 0.000 2.633 548 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 548 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 548 G C -0.472 174.201 174.900 -0.378 0.000 1.310 548 G CA -0.201 44.756 45.100 -0.239 0.000 0.914 548 G HN 0.223 nan 8.290 nan 0.000 0.569 549 F N 1.270 121.250 119.950 0.050 0.000 2.291 549 F HA 0.453 4.980 4.527 -0.000 0.000 0.368 549 F C 0.670 176.538 175.800 0.113 0.000 1.085 549 F CA -0.666 57.368 58.000 0.056 0.000 1.165 549 F CB 1.622 40.677 39.000 0.092 0.000 1.429 549 F HN -0.004 nan 8.300 nan 0.000 0.503 550 K N 3.550 124.075 120.400 0.208 0.000 2.206 550 K HA 0.133 4.453 4.320 -0.000 0.000 0.268 550 K C -0.155 176.548 176.600 0.172 0.000 1.111 550 K CA -0.119 56.273 56.287 0.176 0.000 0.955 550 K CB 0.018 32.579 32.500 0.102 0.000 1.406 550 K HN 0.585 nan 8.250 nan 0.000 0.427 551 D N 0.674 121.179 120.400 0.175 0.000 2.746 551 D HA -0.221 4.418 4.640 -0.000 0.000 0.236 551 D C -0.467 175.880 176.300 0.077 0.000 1.129 551 D CA 0.701 54.758 54.000 0.096 0.000 0.691 551 D CB -0.726 40.099 40.800 0.041 0.000 1.077 551 D HN 0.626 nan 8.370 nan 0.000 0.432 552 W N 0.911 122.166 121.300 -0.075 0.000 2.315 552 W HA 0.310 4.970 4.660 -0.000 0.000 0.316 552 W C -0.433 175.883 176.519 -0.338 0.000 1.211 552 W CA -0.024 57.193 57.345 -0.214 0.000 1.201 552 W CB 1.078 30.400 29.460 -0.229 0.000 1.184 552 W HN -0.162 nan 8.180 nan 0.000 0.544 553 T N 7.314 121.121 114.554 -1.245 0.000 2.756 553 T HA 0.337 4.687 4.350 -0.000 0.000 0.290 553 T C -0.503 173.587 174.700 -1.018 0.000 0.985 553 T CA -0.174 61.396 62.100 -0.884 0.000 0.955 553 T CB 0.358 68.849 68.868 -0.627 0.000 0.930 553 T HN 0.179 nan 8.240 nan 0.000 0.451 554 F N 2.672 122.410 119.950 -0.354 0.000 2.378 554 F HA 0.653 5.180 4.527 -0.000 0.000 0.325 554 F C 0.581 176.311 175.800 -0.116 0.000 1.097 554 F CA -1.012 56.891 58.000 -0.161 0.000 1.079 554 F CB 1.175 40.146 39.000 -0.049 0.000 1.240 554 F HN 0.154 nan 8.300 nan 0.000 0.519 555 M N 1.778 121.485 119.600 0.178 0.000 2.550 555 M HA 0.478 4.958 4.480 -0.000 0.000 0.292 555 M C -1.573 174.820 176.300 0.156 0.000 1.221 555 M CA -0.278 55.092 55.300 0.117 0.000 0.873 555 M CB 2.180 34.792 32.600 0.021 0.000 1.727 555 M HN 0.560 nan 8.290 nan 0.000 0.459 556 S N 1.427 117.236 115.700 0.181 0.000 2.536 556 S HA 0.653 5.123 4.470 -0.000 0.000 0.271 556 S C -0.191 174.515 174.600 0.178 0.000 1.134 556 S CA -0.396 57.892 58.200 0.145 0.000 0.897 556 S CB 1.495 64.811 63.200 0.192 0.000 1.094 556 S HN 0.759 nan 8.310 nan 0.000 0.473 557 V N 2.202 122.143 119.914 0.044 0.000 3.528 557 V HA 0.548 4.668 4.120 -0.000 0.000 0.294 557 V C 1.673 177.711 176.094 -0.094 0.000 1.404 557 V CA 0.750 63.148 62.300 0.163 0.000 1.065 557 V CB -0.165 31.805 31.823 0.246 0.000 0.904 557 V HN 0.856 nan 8.190 nan 0.000 0.435 558 A N 0.060 122.576 122.820 -0.507 0.000 2.121 558 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 558 A C 1.749 179.083 177.584 -0.416 0.000 1.154 558 A CA 1.503 53.052 52.037 -0.813 0.000 0.679 558 A CB -0.815 17.722 19.000 -0.773 0.000 0.795 558 A HN 0.764 nan 8.150 nan 0.000 0.458 559 H N -2.719 116.430 119.070 0.132 0.000 2.520 559 H HA 0.019 4.575 4.556 -0.000 0.000 0.284 559 H C -0.188 175.299 175.328 0.265 0.000 1.037 559 H CA -0.598 55.591 56.048 0.235 0.000 1.168 559 H CB -0.168 29.809 29.762 0.358 0.000 1.497 559 H HN 0.623 nan 8.280 nan 0.000 0.547 560 W N 2.058 123.423 121.300 0.109 0.000 2.322 560 W HA 0.172 4.832 4.660 -0.000 0.000 0.328 560 W C 0.975 177.523 176.519 0.047 0.000 1.395 560 W CA 2.347 59.704 57.345 0.021 0.000 1.267 560 W CB 0.302 29.687 29.460 -0.125 0.000 1.259 560 W HN 0.585 nan 8.180 nan 0.000 0.560 561 G N 3.314 112.256 108.800 0.237 0.000 2.234 561 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 561 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 561 G C 0.250 175.271 174.900 0.201 0.000 0.997 561 G CA 0.024 45.272 45.100 0.246 0.000 0.623 561 G HN 0.553 nan 8.290 nan 0.000 0.514 562 E N 0.643 120.981 120.200 0.230 0.000 2.390 562 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 562 E C 1.251 177.993 176.600 0.237 0.000 1.076 562 E CA 0.219 56.756 56.400 0.228 0.000 0.905 562 E CB 0.306 30.176 29.700 0.283 0.000 0.984 562 E HN 0.489 nan 8.360 nan 0.000 0.427 563 N N 1.131 119.951 118.700 0.200 0.000 2.422 563 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 563 N C 1.169 176.826 175.510 0.245 0.000 1.080 563 N CA 0.660 53.830 53.050 0.200 0.000 0.893 563 N CB 0.562 39.126 38.487 0.127 0.000 0.973 563 N HN 0.703 nan 8.380 nan 0.000 0.456 564 G N -0.765 108.223 108.800 0.312 0.000 2.267 564 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 564 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 564 G C -0.075 175.051 174.900 0.377 0.000 0.998 564 G CA 0.440 45.809 45.100 0.449 0.000 0.620 564 G HN 0.343 nan 8.290 nan 0.000 0.529 565 V N 1.483 121.502 119.914 0.175 0.000 2.585 565 V HA 0.546 4.666 4.120 -0.000 0.000 0.296 565 V C 1.196 177.337 176.094 0.079 0.000 1.035 565 V CA 1.486 63.852 62.300 0.109 0.000 1.084 565 V CB 0.400 32.254 31.823 0.051 0.000 0.953 565 V HN 2.046 nan 8.190 nan 0.000 0.483 566 G N 4.807 113.664 108.800 0.095 0.000 2.318 566 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.367 566 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.367 566 G C -1.433 173.515 174.900 0.080 0.000 1.260 566 G CA -0.729 44.393 45.100 0.037 0.000 1.055 566 G HN 0.582 nan 8.290 nan 0.000 0.484 567 D N 0.155 120.554 120.400 -0.002 0.000 2.225 567 D HA 0.544 5.184 4.640 -0.000 0.000 0.248 567 D C -0.762 175.520 176.300 -0.030 0.000 1.096 567 D CA 0.402 54.441 54.000 0.064 0.000 0.863 567 D CB 0.837 41.665 40.800 0.047 0.000 1.156 567 D HN 0.400 nan 8.370 nan 0.000 0.450 568 W N 1.701 123.059 121.300 0.096 0.000 2.475 568 W HA 0.356 5.016 4.660 -0.000 0.000 0.317 568 W C 0.499 177.108 176.519 0.151 0.000 1.046 568 W CA -0.913 56.500 57.345 0.113 0.000 1.215 568 W CB 1.430 30.978 29.460 0.147 0.000 1.335 568 W HN 0.065 nan 8.180 nan 0.000 0.471 569 K N 4.194 124.739 120.400 0.242 0.000 2.259 569 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 569 K C -1.386 175.174 176.600 -0.067 0.000 0.936 569 K CA -0.718 55.625 56.287 0.093 0.000 0.810 569 K CB 1.749 34.269 32.500 0.033 0.000 1.143 569 K HN 0.667 nan 8.250 nan 0.000 0.427 570 I N 3.098 123.464 120.570 -0.340 0.000 2.441 570 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 570 I C -1.392 174.522 176.117 -0.338 0.000 0.994 570 I CA -0.733 60.266 61.300 -0.502 0.000 1.144 570 I CB 1.219 38.532 38.000 -1.145 0.000 1.314 570 I HN 0.618 nan 8.210 nan 0.000 0.445 571 K N 6.661 126.894 120.400 -0.279 0.000 2.502 571 K HA 0.561 4.881 4.320 -0.000 0.000 0.254 571 K C -1.530 174.902 176.600 -0.280 0.000 0.947 571 K CA -0.637 55.524 56.287 -0.210 0.000 0.834 571 K CB 2.465 34.886 32.500 -0.133 0.000 1.112 571 K HN 0.309 nan 8.250 nan 0.000 0.427 572 V N 3.908 123.641 119.914 -0.302 0.000 2.555 572 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 572 V C -0.420 175.570 176.094 -0.174 0.000 1.038 572 V CA -0.657 61.429 62.300 -0.357 0.000 0.887 572 V CB 1.451 32.867 31.823 -0.678 0.000 0.991 572 V HN 0.828 nan 8.190 nan 0.000 0.434 573 K N 1.245 121.568 120.400 -0.129 0.000 2.579 573 K HA 0.630 4.950 4.320 -0.000 0.000 0.284 573 K C -1.243 175.343 176.600 -0.023 0.000 0.990 573 K CA -0.708 55.544 56.287 -0.058 0.000 0.880 573 K CB 2.189 34.657 32.500 -0.053 0.000 1.488 573 K HN 0.454 nan 8.250 nan 0.000 0.425 574 T N 0.154 114.709 114.554 0.002 0.000 2.824 574 T HA 0.245 4.595 4.350 -0.000 0.000 0.280 574 T C 0.627 175.326 174.700 -0.001 0.000 0.995 574 T CA -0.196 61.921 62.100 0.029 0.000 1.009 574 T CB 0.960 69.862 68.868 0.057 0.000 0.955 574 T HN 0.689 nan 8.240 nan 0.000 0.452 575 T N 1.059 115.612 114.554 -0.002 0.000 3.086 575 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 575 T C 0.233 174.877 174.700 -0.094 0.000 1.074 575 T CA -0.201 61.877 62.100 -0.036 0.000 0.988 575 T CB 0.066 68.921 68.868 -0.022 0.000 0.988 575 T HN 0.450 nan 8.240 nan 0.000 0.530 576 E N 1.716 121.822 120.200 -0.158 0.000 2.265 576 E HA 0.365 4.715 4.350 -0.000 0.000 0.262 576 E C -1.158 175.274 176.600 -0.280 0.000 0.889 576 E CA -0.627 55.567 56.400 -0.343 0.000 0.789 576 E CB 0.825 30.019 29.700 -0.843 0.000 1.221 576 E HN 0.100 nan 8.360 nan 0.000 0.414 577 N N 2.190 120.793 118.700 -0.162 0.000 2.357 577 N HA 0.181 4.921 4.740 -0.000 0.000 0.257 577 N C 1.016 176.496 175.510 -0.051 0.000 1.250 577 N CA 1.679 54.684 53.050 -0.075 0.000 0.862 577 N CB 1.091 39.549 38.487 -0.049 0.000 1.066 577 N HN 0.837 nan 8.380 nan 0.000 0.468 578 G N 1.456 110.273 108.800 0.030 0.000 2.279 578 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.223 578 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.223 578 G C -0.126 174.899 174.900 0.209 0.000 1.015 578 G CA -0.350 44.810 45.100 0.099 0.000 0.621 578 G HN 0.780 nan 8.290 nan 0.000 0.506 579 H N 1.628 120.704 119.070 0.010 0.000 3.118 579 H HA 0.334 4.890 4.556 -0.000 0.000 0.266 579 H C 0.965 176.303 175.328 0.018 0.000 1.465 579 H CA -0.479 55.577 56.048 0.013 0.000 1.460 579 H CB 0.344 30.113 29.762 0.012 0.000 1.661 579 H HN 0.383 nan 8.280 nan 0.000 0.516 580 R N 3.910 124.480 120.500 0.117 0.000 2.491 580 R HA 0.231 4.571 4.340 -0.000 0.000 0.283 580 R C -0.398 175.943 176.300 0.067 0.000 1.072 580 R CA -0.292 55.854 56.100 0.077 0.000 1.048 580 R CB 0.344 30.678 30.300 0.057 0.000 0.983 580 R HN 0.614 nan 8.270 nan 0.000 0.450 581 I N 0.278 120.885 120.570 0.063 0.000 2.608 581 I HA 0.471 4.641 4.170 -0.000 0.000 0.295 581 I C -1.334 174.804 176.117 0.035 0.000 1.049 581 I CA -0.992 60.342 61.300 0.057 0.000 1.063 581 I CB 2.653 40.691 38.000 0.064 0.000 1.248 581 I HN 0.464 nan 8.210 nan 0.000 0.424 582 D N 6.019 126.413 120.400 -0.011 0.000 2.454 582 D HA 0.207 4.846 4.640 -0.000 0.000 0.247 582 D C -1.221 174.938 176.300 -0.235 0.000 1.129 582 D CA -0.149 53.778 54.000 -0.121 0.000 0.877 582 D CB 2.074 42.776 40.800 -0.163 0.000 1.082 582 D HN 0.384 nan 8.370 nan 0.000 0.537 583 F N 4.121 123.935 119.950 -0.226 0.000 2.439 583 F HA 0.112 4.639 4.527 -0.000 0.000 0.356 583 F C 1.071 176.796 175.800 -0.125 0.000 1.161 583 F CA -0.329 57.583 58.000 -0.147 0.000 1.151 583 F CB 0.138 39.100 39.000 -0.064 0.000 1.222 583 F HN 0.349 nan 8.300 nan 0.000 0.558 584 H N 2.748 122.011 119.070 0.320 0.000 2.329 584 H HA 0.112 4.668 4.556 -0.000 0.000 0.306 584 H C 0.890 176.207 175.328 -0.018 0.000 1.062 584 H CA 1.299 57.422 56.048 0.125 0.000 1.364 584 H CB 0.089 29.953 29.762 0.170 0.000 1.409 584 H HN 0.496 nan 8.280 nan 0.000 0.519 585 S N -0.999 114.819 115.700 0.197 0.000 2.636 585 S HA 0.453 4.923 4.470 -0.000 0.000 0.268 585 S C -1.863 172.983 174.600 0.409 0.000 1.159 585 S CA -0.982 57.245 58.200 0.045 0.000 0.815 585 S CB 2.421 65.504 63.200 -0.194 0.000 1.130 585 S HN 0.508 nan 8.310 nan 0.000 0.471 586 W N 0.428 121.721 121.300 -0.011 0.000 3.213 586 W HA 0.757 5.417 4.660 -0.000 0.000 0.318 586 W C -1.734 174.742 176.519 -0.072 0.000 1.248 586 W CA -0.815 56.580 57.345 0.085 0.000 1.187 586 W CB 1.286 30.915 29.460 0.281 0.000 1.403 586 W HN 1.080 nan 8.180 nan 0.000 0.556 587 R N 3.314 123.748 120.500 -0.109 0.000 2.502 587 R HA 0.470 4.810 4.340 -0.000 0.000 0.298 587 R C -1.728 174.399 176.300 -0.288 0.000 1.018 587 R CA -0.791 55.080 56.100 -0.382 0.000 0.899 587 R CB 1.946 32.058 30.300 -0.314 0.000 1.181 587 R HN 0.556 nan 8.270 nan 0.000 0.444 588 L N 3.830 124.777 121.223 -0.461 0.000 2.326 588 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 588 L C -0.968 175.691 176.870 -0.351 0.000 1.092 588 L CA 0.473 55.123 54.840 -0.316 0.000 0.810 588 L CB 0.872 42.696 42.059 -0.391 0.000 1.153 588 L HN 0.559 nan 8.230 nan 0.000 0.439 589 K N 4.931 125.169 120.400 -0.270 0.000 2.427 589 K HA 0.596 4.916 4.320 -0.000 0.000 0.252 589 K C -1.686 174.773 176.600 -0.235 0.000 0.931 589 K CA -0.840 55.281 56.287 -0.277 0.000 0.793 589 K CB 2.042 34.341 32.500 -0.335 0.000 1.211 589 K HN 0.328 nan 8.250 nan 0.000 0.426 590 L N 3.380 124.440 121.223 -0.270 0.000 2.333 590 L HA 0.525 4.865 4.340 -0.000 0.000 0.280 590 L C -1.116 175.752 176.870 -0.004 0.000 1.004 590 L CA -0.217 54.541 54.840 -0.137 0.000 0.820 590 L CB 0.755 42.607 42.059 -0.345 0.000 1.247 590 L HN 0.478 nan 8.230 nan 0.000 0.416 591 F N 1.321 121.516 119.950 0.408 0.000 2.508 591 F HA 0.862 5.389 4.527 -0.000 0.000 0.325 591 F C 0.782 176.749 175.800 0.278 0.000 1.090 591 F CA -0.360 57.908 58.000 0.447 0.000 0.945 591 F CB 2.308 41.486 39.000 0.296 0.000 1.156 591 F HN 0.525 nan 8.300 nan 0.000 0.463 592 G N 1.214 110.137 108.800 0.205 0.000 2.494 592 G HA2 0.303 4.263 3.960 -0.000 0.000 0.308 592 G HA3 0.303 4.263 3.960 -0.000 0.000 0.308 592 G C -1.951 172.752 174.900 -0.328 0.000 1.263 592 G CA -0.865 44.075 45.100 -0.268 0.000 0.840 592 G HN 0.574 nan 8.290 nan 0.000 0.479 593 E N 0.184 120.158 120.200 -0.377 0.000 2.313 593 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 593 E C 0.724 177.107 176.600 -0.363 0.000 1.031 593 E CA -0.248 56.004 56.400 -0.246 0.000 0.857 593 E CB 0.851 30.478 29.700 -0.122 0.000 1.040 593 E HN 0.622 nan 8.360 nan 0.000 0.408 594 S N 3.610 119.166 115.700 -0.240 0.000 2.632 594 S HA 0.193 4.663 4.470 -0.000 0.000 0.267 594 S C 1.204 175.704 174.600 -0.167 0.000 1.276 594 S CA -0.641 57.428 58.200 -0.219 0.000 0.998 594 S CB 0.843 63.944 63.200 -0.164 0.000 0.953 594 S HN 0.643 nan 8.310 nan 0.000 0.547 595 I N 0.077 120.568 120.570 -0.133 0.000 2.333 595 I HA 0.058 4.228 4.170 -0.000 0.000 0.246 595 I C 0.614 176.679 176.117 -0.086 0.000 1.106 595 I CA 0.961 62.203 61.300 -0.097 0.000 1.411 595 I CB -0.038 37.919 38.000 -0.071 0.000 1.082 595 I HN 0.616 nan 8.210 nan 0.000 0.420 596 D N -0.231 120.118 120.400 -0.084 0.000 2.505 596 D HA 0.205 4.845 4.640 -0.000 0.000 0.250 596 D C 0.602 176.857 176.300 -0.075 0.000 1.164 596 D CA -0.102 53.854 54.000 -0.072 0.000 0.870 596 D CB 1.768 42.531 40.800 -0.061 0.000 1.160 596 D HN -0.157 nan 8.370 nan 0.000 0.549 597 S N 1.439 117.097 115.700 -0.069 0.000 2.370 597 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 597 S C 2.023 176.593 174.600 -0.049 0.000 1.033 597 S CA 1.628 59.793 58.200 -0.059 0.000 1.011 597 S CB -0.077 63.094 63.200 -0.048 0.000 0.852 597 S HN 0.710 nan 8.310 nan 0.000 0.457 598 S N 1.672 117.346 115.700 -0.044 0.000 2.419 598 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 598 S C 1.585 176.160 174.600 -0.041 0.000 1.019 598 S CA 1.050 59.229 58.200 -0.035 0.000 0.982 598 S CB -0.308 62.873 63.200 -0.032 0.000 0.789 598 S HN 0.500 nan 8.310 nan 0.000 0.490 599 K N 0.448 120.815 120.400 -0.055 0.000 2.098 599 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 599 K C 1.027 177.575 176.600 -0.085 0.000 1.051 599 K CA 0.936 57.184 56.287 -0.064 0.000 0.957 599 K CB -0.428 32.031 32.500 -0.069 0.000 0.738 599 K HN 0.322 nan 8.250 nan 0.000 0.447 600 T N 2.488 116.979 114.554 -0.105 0.000 2.751 600 T HA 0.042 4.392 4.350 -0.000 0.000 0.290 600 T C -0.811 173.831 174.700 -0.096 0.000 0.919 600 T CA 0.008 62.019 62.100 -0.149 0.000 1.136 600 T CB -0.222 68.541 68.868 -0.174 0.000 0.875 600 T HN 0.335 nan 8.240 nan 0.000 0.532 601 E N 0.000 120.145 120.200 -0.092 0.000 2.725 601 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 601 E CA 0.000 56.388 56.400 -0.021 0.000 0.976 601 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 601 E HN 0.000 nan 8.360 nan 0.000 0.440