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 1usx_1_B DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKNDG 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 124 G C 0.000 174.742 174.900 -0.262 0.000 0.946 124 G CA 0.000 45.001 45.100 -0.165 0.000 0.502 125 A N 2.033 124.609 122.820 -0.407 0.000 2.462 125 A HA 0.711 5.031 4.320 0.000 0.000 0.243 125 A C -1.512 175.687 177.584 -0.641 0.000 1.076 125 A CA -0.786 50.790 52.037 -0.768 0.000 0.773 125 A CB -0.183 18.011 19.000 -1.344 0.000 1.010 125 A HN 0.377 nan 8.150 nan 0.000 0.493 126 P HA 0.088 nan 4.420 nan 0.000 0.259 126 P C -0.550 176.533 177.300 -0.362 0.000 1.163 126 P CA 0.791 63.659 63.100 -0.387 0.000 0.760 126 P CB 0.191 31.711 31.700 -0.300 0.000 0.762 127 I N 2.327 122.738 120.570 -0.264 0.000 2.730 127 I HA 0.276 4.446 4.170 0.000 0.000 0.298 127 I C 0.188 176.184 176.117 -0.202 0.000 1.089 127 I CA -1.124 60.034 61.300 -0.237 0.000 1.041 127 I CB 1.483 39.406 38.000 -0.129 0.000 1.235 127 I HN 0.345 nan 8.210 nan 0.000 0.423 128 H N 3.910 122.941 119.070 -0.064 0.000 2.913 128 H HA 0.063 4.619 4.556 0.000 0.000 0.365 128 H C -0.735 174.599 175.328 0.009 0.000 1.155 128 H CA 0.091 56.094 56.048 -0.075 0.000 1.417 128 H CB 0.424 30.120 29.762 -0.109 0.000 1.386 128 H HN 0.505 nan 8.280 nan 0.000 0.614 129 D N 1.610 122.131 120.400 0.203 0.000 2.378 129 D HA -0.003 4.637 4.640 0.000 0.000 0.238 129 D C -1.234 175.159 176.300 0.155 0.000 1.180 129 D CA -1.482 52.604 54.000 0.144 0.000 0.895 129 D CB 0.106 40.981 40.800 0.124 0.000 1.192 129 D HN 0.289 nan 8.370 nan 0.000 0.438 130 P HA -0.112 nan 4.420 nan 0.000 0.218 130 P C 0.206 177.508 177.300 0.003 0.000 1.148 130 P CA 1.101 64.225 63.100 0.040 0.000 0.822 130 P CB 0.207 31.915 31.700 0.012 0.000 0.784 131 D N -2.235 118.122 120.400 -0.072 0.000 2.351 131 D HA -0.119 4.521 4.640 0.000 0.000 0.216 131 D C 1.035 177.147 176.300 -0.314 0.000 0.968 131 D CA 0.988 54.853 54.000 -0.225 0.000 0.899 131 D CB -0.579 39.997 40.800 -0.373 0.000 0.907 131 D HN 0.251 nan 8.370 nan 0.000 0.514 132 F N 0.079 120.021 119.950 -0.013 0.000 2.678 132 F HA 0.185 4.712 4.527 0.000 0.000 0.291 132 F C 0.840 176.627 175.800 -0.021 0.000 1.123 132 F CA -0.470 57.511 58.000 -0.032 0.000 1.395 132 F CB 0.215 39.139 39.000 -0.127 0.000 1.121 132 F HN -0.187 nan 8.300 nan 0.000 0.592 133 I N 1.310 121.983 120.570 0.171 0.000 2.821 133 I HA 0.027 4.197 4.170 0.000 0.000 0.294 133 I C 1.559 177.726 176.117 0.084 0.000 1.210 133 I CA 1.114 62.484 61.300 0.117 0.000 1.430 133 I CB -0.794 37.256 38.000 0.083 0.000 1.356 133 I HN 0.531 nan 8.210 nan 0.000 0.563 134 G N 5.017 113.864 108.800 0.078 0.000 2.176 134 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 134 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 134 G C 0.792 175.730 174.900 0.064 0.000 0.979 134 G CA 0.106 45.241 45.100 0.057 0.000 0.641 134 G HN 1.110 nan 8.290 nan 0.000 0.530 135 G N -0.498 108.361 108.800 0.100 0.000 3.863 135 G HA2 0.533 4.493 3.960 0.000 0.000 0.290 135 G HA3 0.533 4.493 3.960 0.000 0.000 0.290 135 G C 0.028 175.024 174.900 0.160 0.000 1.018 135 G CA -0.126 45.052 45.100 0.129 0.000 0.824 135 G HN 0.372 nan 8.290 nan 0.000 0.507 136 I N 0.804 121.436 120.570 0.102 0.000 2.404 136 I HA 0.454 4.624 4.170 0.000 0.000 0.293 136 I C 1.228 177.415 176.117 0.118 0.000 0.992 136 I CA -0.512 60.834 61.300 0.077 0.000 1.149 136 I CB 0.898 38.877 38.000 -0.035 0.000 1.315 136 I HN 0.251 nan 8.210 nan 0.000 0.446 137 G N 5.219 114.129 108.800 0.184 0.000 2.341 137 G HA2 -0.234 3.726 3.960 0.000 0.000 0.292 137 G HA3 -0.234 3.726 3.960 0.000 0.000 0.292 137 G C 0.303 175.282 174.900 0.132 0.000 1.021 137 G CA 0.386 45.611 45.100 0.208 0.000 0.905 137 G HN 0.523 nan 8.290 nan 0.000 0.508 138 K N -0.345 120.116 120.400 0.102 0.000 2.313 138 K HA 0.418 4.738 4.320 0.000 0.000 0.235 138 K C 0.322 176.883 176.600 -0.064 0.000 1.035 138 K CA -0.963 55.322 56.287 -0.004 0.000 0.868 138 K CB 0.965 33.456 32.500 -0.015 0.000 1.232 138 K HN 0.336 nan 8.250 nan 0.000 0.459 139 E N 1.767 121.807 120.200 -0.268 0.000 2.220 139 E HA 0.017 4.367 4.350 0.000 0.000 0.272 139 E C 0.838 177.314 176.600 -0.206 0.000 1.099 139 E CA 0.001 56.078 56.400 -0.537 0.000 0.907 139 E CB 0.273 29.383 29.700 -0.982 0.000 1.022 139 E HN 0.322 nan 8.360 nan 0.000 0.428 140 L N 3.442 124.650 121.223 -0.026 0.000 2.007 140 L HA 0.026 4.366 4.340 0.000 0.000 0.205 140 L C 0.965 177.809 176.870 -0.044 0.000 1.073 140 L CA 0.945 55.779 54.840 -0.010 0.000 0.744 140 L CB 0.010 42.082 42.059 0.021 0.000 0.898 140 L HN 0.506 nan 8.230 nan 0.000 0.435 141 I N 0.767 121.320 120.570 -0.029 0.000 2.390 141 I HA 0.196 4.366 4.170 0.000 0.000 0.283 141 I C -0.984 175.145 176.117 0.020 0.000 1.016 141 I CA -0.452 60.794 61.300 -0.089 0.000 1.151 141 I CB 1.801 39.582 38.000 -0.364 0.000 1.293 141 I HN -0.210 nan 8.210 nan 0.000 0.458 142 V N 5.155 125.098 119.914 0.048 0.000 2.318 142 V HA 0.350 4.470 4.120 0.000 0.000 0.271 142 V C -0.287 175.879 176.094 0.120 0.000 1.030 142 V CA -0.282 62.084 62.300 0.111 0.000 0.844 142 V CB 1.161 33.044 31.823 0.101 0.000 1.015 142 V HN 0.677 nan 8.190 nan 0.000 0.460 143 D N 3.780 124.265 120.400 0.142 0.000 2.479 143 D HA 0.250 4.890 4.640 0.000 0.000 0.246 143 D C 0.183 176.595 176.300 0.187 0.000 1.336 143 D CA -0.408 53.699 54.000 0.178 0.000 0.967 143 D CB 1.643 42.602 40.800 0.266 0.000 1.275 143 D HN 0.301 nan 8.370 nan 0.000 0.577 144 N N 1.753 120.586 118.700 0.222 0.000 2.416 144 N HA 0.070 4.811 4.740 0.000 0.000 0.177 144 N C 1.366 177.020 175.510 0.240 0.000 1.036 144 N CA 0.915 54.159 53.050 0.324 0.000 0.901 144 N CB 0.331 38.994 38.487 0.293 0.000 0.976 144 N HN 0.498 nan 8.380 nan 0.000 0.444 145 A N 0.369 123.286 122.820 0.162 0.000 2.260 145 A HA 0.168 4.488 4.320 0.000 0.000 0.208 145 A C 1.044 178.691 177.584 0.104 0.000 1.588 145 A CA 0.176 52.282 52.037 0.115 0.000 0.600 145 A CB -1.118 17.930 19.000 0.079 0.000 1.142 145 A HN 0.180 nan 8.150 nan 0.000 0.494 146 S N 1.272 117.016 115.700 0.074 0.000 2.513 146 S HA -0.027 4.443 4.470 0.000 0.000 0.288 146 S C -0.499 174.138 174.600 0.062 0.000 1.300 146 S CA 0.560 58.775 58.200 0.024 0.000 1.027 146 S CB -0.215 62.952 63.200 -0.055 0.000 0.780 146 S HN 0.504 nan 8.310 nan 0.000 0.492 147 D N 1.976 122.383 120.400 0.012 0.000 2.313 147 D HA 0.173 4.813 4.640 0.000 0.000 0.239 147 D C 1.494 177.851 176.300 0.095 0.000 1.142 147 D CA -0.371 53.656 54.000 0.045 0.000 0.847 147 D CB 1.108 41.914 40.800 0.011 0.000 1.082 147 D HN 0.217 nan 8.370 nan 0.000 0.480 148 V N 3.307 123.317 119.914 0.161 0.000 2.277 148 V HA -0.422 3.698 4.120 0.000 0.000 0.261 148 V C 2.582 178.843 176.094 0.279 0.000 1.091 148 V CA 2.920 65.370 62.300 0.250 0.000 1.090 148 V CB -1.372 30.535 31.823 0.139 0.000 0.704 148 V HN 0.718 nan 8.190 nan 0.000 0.455 149 T N -0.799 113.832 114.554 0.128 0.000 2.881 149 T HA -0.181 4.169 4.350 0.000 0.000 0.270 149 T C 1.760 176.478 174.700 0.031 0.000 1.068 149 T CA 1.475 63.616 62.100 0.068 0.000 1.131 149 T CB -0.685 68.185 68.868 0.003 0.000 0.871 149 T HN 0.750 nan 8.240 nan 0.000 0.479 150 S N 0.660 116.327 115.700 -0.055 0.000 2.493 150 S HA 0.033 4.503 4.470 0.000 0.000 0.243 150 S C 0.226 174.728 174.600 -0.164 0.000 0.991 150 S CA 0.017 58.101 58.200 -0.194 0.000 0.957 150 S CB -0.932 62.077 63.200 -0.318 0.000 0.756 150 S HN 0.441 nan 8.310 nan 0.000 0.521 151 F N 2.685 122.694 119.950 0.098 0.000 2.404 151 F HA 0.589 5.116 4.527 0.000 0.000 0.345 151 F C 0.024 175.962 175.800 0.231 0.000 1.110 151 F CA -1.329 56.763 58.000 0.155 0.000 1.130 151 F CB 0.812 39.851 39.000 0.066 0.000 1.129 151 F HN 0.235 nan 8.300 nan 0.000 0.500 152 Y N 1.965 122.338 120.300 0.121 0.000 2.597 152 Y HA 0.686 5.237 4.550 0.000 0.000 0.340 152 Y C -3.398 172.510 175.900 0.013 0.000 1.097 152 Y CA -4.207 53.915 58.100 0.037 0.000 1.037 152 Y CB 0.715 39.160 38.460 -0.025 0.000 1.305 152 Y HN 0.265 nan 8.280 nan 0.000 0.463 153 P HA 0.182 nan 4.420 nan 0.000 0.281 153 P C -0.225 176.890 177.300 -0.308 0.000 1.252 153 P CA -0.052 62.939 63.100 -0.181 0.000 0.778 153 P CB 1.775 33.506 31.700 0.052 0.000 0.895 154 S N 2.930 118.411 115.700 -0.365 0.000 2.641 154 S HA 0.504 4.974 4.470 0.000 0.000 0.261 154 S C 0.587 175.021 174.600 -0.276 0.000 1.257 154 S CA -0.609 57.410 58.200 -0.303 0.000 0.983 154 S CB 0.066 63.120 63.200 -0.243 0.000 0.990 154 S HN 0.650 nan 8.310 nan 0.000 0.572 155 A N 0.257 122.954 122.820 -0.205 0.000 2.448 155 A HA 0.470 4.790 4.320 0.000 0.000 0.239 155 A C -0.076 177.386 177.584 -0.204 0.000 1.080 155 A CA -0.454 51.440 52.037 -0.238 0.000 0.779 155 A CB -0.700 18.245 19.000 -0.092 0.000 1.026 155 A HN 0.623 nan 8.150 nan 0.000 0.499 156 F N 0.819 120.771 119.950 0.003 0.000 2.572 156 F HA 0.149 4.676 4.527 0.000 0.000 0.370 156 F C 1.263 177.052 175.800 -0.018 0.000 1.103 156 F CA 0.691 58.685 58.000 -0.009 0.000 1.286 156 F CB 0.391 39.396 39.000 0.008 0.000 1.105 156 F HN 0.448 nan 8.300 nan 0.000 0.583 157 Q N 1.424 121.319 119.800 0.158 0.000 2.214 157 Q HA 0.231 4.571 4.340 0.000 0.000 0.251 157 Q C -0.586 175.447 176.000 0.055 0.000 0.936 157 Q CA -0.856 54.979 55.803 0.055 0.000 0.894 157 Q CB 1.664 30.383 28.738 -0.031 0.000 1.252 157 Q HN 0.479 nan 8.270 nan 0.000 0.448 158 E N 2.001 122.249 120.200 0.081 0.000 2.046 158 E HA 0.160 4.510 4.350 0.000 0.000 0.279 158 E C -0.909 175.811 176.600 0.200 0.000 0.989 158 E CA 0.020 56.502 56.400 0.137 0.000 0.798 158 E CB 0.060 29.816 29.700 0.093 0.000 1.086 158 E HN 0.601 nan 8.360 nan 0.000 0.399 159 H N 1.865 120.966 119.070 0.051 0.000 2.995 159 H HA 0.492 5.049 4.556 0.000 0.000 0.305 159 H C -0.452 174.933 175.328 0.095 0.000 1.510 159 H CA -1.466 54.638 56.048 0.093 0.000 1.376 159 H CB 0.784 30.628 29.762 0.137 0.000 1.918 159 H HN 0.358 nan 8.280 nan 0.000 0.709 160 L N 2.177 123.468 121.223 0.114 0.000 2.385 160 L HA 0.070 4.410 4.340 0.000 0.000 0.281 160 L C 0.091 176.875 176.870 -0.143 0.000 1.106 160 L CA -0.339 54.508 54.840 0.012 0.000 0.856 160 L CB 0.121 42.263 42.059 0.139 0.000 1.186 160 L HN 0.632 nan 8.230 nan 0.000 0.453 161 N N 5.420 124.019 118.700 -0.169 0.000 2.406 161 N HA -0.086 4.654 4.740 0.000 0.000 0.269 161 N C 0.482 175.913 175.510 -0.133 0.000 1.210 161 N CA -0.099 52.808 53.050 -0.238 0.000 0.966 161 N CB 0.355 38.718 38.487 -0.206 0.000 1.293 161 N HN 0.594 nan 8.380 nan 0.000 0.491 162 F N 2.758 122.526 119.950 -0.303 0.000 2.797 162 F HA 0.421 4.948 4.527 0.000 0.000 0.302 162 F C 0.182 175.846 175.800 -0.226 0.000 1.130 162 F CA -0.644 57.249 58.000 -0.178 0.000 1.387 162 F CB -0.213 38.736 39.000 -0.085 0.000 1.107 162 F HN 0.133 nan 8.300 nan 0.000 0.577 163 I N 3.417 123.504 120.570 -0.804 0.000 2.328 163 I HA 0.318 4.488 4.170 0.000 0.000 0.287 163 I C -2.258 173.606 176.117 -0.421 0.000 1.012 163 I CA -2.194 58.654 61.300 -0.753 0.000 1.195 163 I CB 0.905 38.350 38.000 -0.924 0.000 1.350 163 I HN -0.187 nan 8.210 nan 0.000 0.464 164 P HA 0.047 nan 4.420 nan 0.000 0.262 164 P C -0.442 176.768 177.300 -0.151 0.000 1.182 164 P CA 0.011 62.923 63.100 -0.314 0.000 0.761 164 P CB 0.609 32.006 31.700 -0.505 0.000 0.795 165 A N 5.489 128.221 122.820 -0.146 0.000 2.279 165 A HA 0.610 4.930 4.320 0.000 0.000 0.303 165 A C -2.241 175.292 177.584 -0.085 0.000 1.108 165 A CA -1.682 50.292 52.037 -0.104 0.000 0.830 165 A CB -0.690 18.226 19.000 -0.141 0.000 1.106 165 A HN 0.384 nan 8.150 nan 0.000 0.493 166 P HA 0.120 nan 4.420 nan 0.000 0.265 166 P C 0.591 177.912 177.300 0.035 0.000 1.193 166 P CA 0.397 63.514 63.100 0.029 0.000 0.765 166 P CB 0.572 32.324 31.700 0.086 0.000 0.823 167 T N -1.679 112.911 114.554 0.060 0.000 3.206 167 T HA 0.237 4.587 4.350 0.000 0.000 0.253 167 T C 0.364 175.240 174.700 0.294 0.000 1.042 167 T CA -0.070 62.076 62.100 0.076 0.000 0.931 167 T CB -0.747 68.129 68.868 0.015 0.000 1.029 167 T HN 0.530 nan 8.240 nan 0.000 0.564 168 T N -4.002 110.757 114.554 0.343 0.000 2.843 168 T HA 0.617 4.967 4.350 0.000 0.000 0.302 168 T C 1.205 175.974 174.700 0.115 0.000 1.232 168 T CA -0.243 61.986 62.100 0.216 0.000 1.009 168 T CB 1.189 70.112 68.868 0.093 0.000 1.254 168 T HN -0.053 nan 8.240 nan 0.000 0.504 169 G N 0.043 108.795 108.800 -0.079 0.000 2.625 169 G HA2 0.077 4.037 3.960 0.000 0.000 0.214 169 G HA3 0.077 4.037 3.960 0.000 0.000 0.214 169 G C 1.199 176.058 174.900 -0.069 0.000 1.132 169 G CA 0.924 45.931 45.100 -0.155 0.000 0.782 169 G HN 1.192 nan 8.290 nan 0.000 0.538 170 S N -1.012 114.674 115.700 -0.024 0.000 2.589 170 S HA 0.380 4.850 4.470 0.000 0.000 0.235 170 S C 1.408 176.011 174.600 0.004 0.000 1.051 170 S CA 0.494 58.683 58.200 -0.018 0.000 0.978 170 S CB 0.139 63.327 63.200 -0.020 0.000 0.929 170 S HN 0.455 nan 8.310 nan 0.000 0.523 171 G N 1.592 110.408 108.800 0.027 0.000 2.349 171 G HA2 0.267 4.228 3.960 0.000 0.000 0.232 171 G HA3 0.267 4.228 3.960 0.000 0.000 0.232 171 G C -0.094 174.824 174.900 0.030 0.000 1.240 171 G CA 0.324 45.445 45.100 0.035 0.000 0.870 171 G HN 0.720 nan 8.290 nan 0.000 0.528 172 c N 3.347 121.959 118.600 0.021 0.000 2.322 172 c HA 0.815 5.385 4.570 0.000 0.000 0.324 172 c C 0.389 174.467 174.090 -0.020 0.000 1.249 172 c CA -0.250 56.097 56.329 0.029 0.000 1.453 172 c CB 0.150 42.684 42.510 0.040 0.000 2.145 172 c HN 1.011 nan 8.230 nan 0.000 0.466 173 T N 4.419 118.946 114.554 -0.045 0.000 2.833 173 T HA 0.739 5.090 4.350 0.000 0.000 0.297 173 T C -0.473 174.129 174.700 -0.164 0.000 1.015 173 T CA -0.586 61.375 62.100 -0.232 0.000 0.963 173 T CB 0.818 69.486 68.868 -0.334 0.000 0.955 173 T HN 0.914 nan 8.240 nan 0.000 0.449 174 R N 1.911 122.305 120.500 -0.176 0.000 2.870 174 R HA 0.598 4.938 4.340 0.000 0.000 0.262 174 R C -0.662 175.612 176.300 -0.043 0.000 1.112 174 R CA -1.350 54.666 56.100 -0.141 0.000 0.976 174 R CB 0.877 31.067 30.300 -0.184 0.000 1.261 174 R HN 0.506 nan 8.270 nan 0.000 0.453 175 I N -0.415 120.150 120.570 -0.009 0.000 6.631 175 I HA -0.127 4.043 4.170 0.000 0.000 0.126 175 I C -2.400 173.785 176.117 0.113 0.000 1.826 175 I CA -0.278 61.104 61.300 0.137 0.000 2.046 175 I CB -2.568 35.500 38.000 0.113 0.000 3.516 175 I HN 0.495 nan 8.210 nan 0.000 0.172 176 P HA 0.309 nan 4.420 nan 0.000 0.276 176 P C -0.018 177.299 177.300 0.029 0.000 1.235 176 P CA 0.135 63.304 63.100 0.115 0.000 0.772 176 P CB 1.946 33.807 31.700 0.270 0.000 0.871 177 S N 3.272 118.949 115.700 -0.038 0.000 2.532 177 S HA 0.742 5.212 4.470 0.000 0.000 0.299 177 S C -1.620 173.108 174.600 0.214 0.000 1.105 177 S CA -0.578 57.652 58.200 0.050 0.000 1.018 177 S CB 0.171 63.383 63.200 0.020 0.000 1.021 177 S HN 0.370 nan 8.310 nan 0.000 0.483 178 F N 3.685 123.731 119.950 0.160 0.000 2.604 178 F HA 0.658 5.185 4.527 0.000 0.000 0.316 178 F C -1.358 174.587 175.800 0.243 0.000 1.136 178 F CA -0.531 57.632 58.000 0.271 0.000 0.989 178 F CB 1.763 41.001 39.000 0.398 0.000 1.258 178 F HN 0.608 nan 8.300 nan 0.000 0.451 179 D N 5.233 125.386 120.400 -0.411 0.000 2.596 179 D HA 0.619 5.259 4.640 0.000 0.000 0.234 179 D C -1.651 174.331 176.300 -0.529 0.000 1.181 179 D CA -0.437 53.398 54.000 -0.275 0.000 0.856 179 D CB 2.298 43.062 40.800 -0.060 0.000 1.498 179 D HN 0.800 nan 8.370 nan 0.000 0.446 180 M N 2.378 121.845 119.600 -0.221 0.000 2.255 180 M HA 0.411 4.891 4.480 0.000 0.000 0.275 180 M C -1.489 174.799 176.300 -0.020 0.000 1.050 180 M CA -0.312 54.911 55.300 -0.129 0.000 0.978 180 M CB 1.502 34.086 32.600 -0.026 0.000 1.761 180 M HN 0.486 nan 8.290 nan 0.000 0.479 181 S N 3.408 119.063 115.700 -0.076 0.000 2.738 181 S HA 0.755 5.225 4.470 0.000 0.000 0.284 181 S C 1.001 175.666 174.600 0.109 0.000 1.146 181 S CA -0.145 58.054 58.200 -0.001 0.000 0.997 181 S CB 1.439 64.589 63.200 -0.083 0.000 1.081 181 S HN 0.944 nan 8.310 nan 0.000 0.553 182 A N 0.108 122.999 122.820 0.119 0.000 2.259 182 A HA 0.113 4.433 4.320 0.000 0.000 0.212 182 A C 1.826 179.567 177.584 0.262 0.000 1.178 182 A CA 1.616 53.749 52.037 0.160 0.000 0.734 182 A CB -1.472 17.600 19.000 0.119 0.000 0.774 182 A HN 1.071 nan 8.150 nan 0.000 0.481 183 T N -3.732 110.932 114.554 0.183 0.000 3.138 183 T HA 0.243 4.593 4.350 0.000 0.000 0.245 183 T C 0.661 175.084 174.700 -0.462 0.000 0.982 183 T CA 0.556 62.670 62.100 0.023 0.000 1.134 183 T CB -0.097 68.844 68.868 0.122 0.000 1.032 183 T HN 0.665 nan 8.240 nan 0.000 0.442 184 H N 0.210 119.075 119.070 -0.341 0.000 2.949 184 H HA 0.622 5.178 4.556 0.000 0.000 0.356 184 H C -1.595 173.674 175.328 -0.098 0.000 1.212 184 H CA -1.535 54.262 56.048 -0.417 0.000 1.136 184 H CB 0.908 30.522 29.762 -0.246 0.000 1.869 184 H HN 0.482 nan 8.280 nan 0.000 0.556 185 Y N -0.884 119.377 120.300 -0.066 0.000 2.524 185 Y HA 0.698 5.249 4.550 0.000 0.000 0.344 185 Y C -1.181 174.640 175.900 -0.131 0.000 1.012 185 Y CA -1.447 56.538 58.100 -0.192 0.000 1.068 185 Y CB 1.084 39.482 38.460 -0.105 0.000 1.249 185 Y HN 0.717 nan 8.280 nan 0.000 0.468 186 c N 2.659 121.231 118.600 -0.046 0.000 2.561 186 c HA 0.737 5.307 4.570 0.000 0.000 0.319 186 c C -1.222 173.010 174.090 0.236 0.000 1.198 186 c CA -0.848 55.524 56.329 0.071 0.000 1.665 186 c CB 0.860 43.361 42.510 -0.015 0.000 2.258 186 c HN 0.902 nan 8.230 nan 0.000 0.493 187 Y N 0.456 120.906 120.300 0.249 0.000 2.552 187 Y HA 0.722 5.272 4.550 0.000 0.000 0.337 187 Y C -0.372 175.624 175.900 0.159 0.000 1.094 187 Y CA -0.070 58.241 58.100 0.353 0.000 1.028 187 Y CB 2.010 40.850 38.460 0.633 0.000 1.321 187 Y HN 0.771 nan 8.280 nan 0.000 0.456 188 T N 4.579 118.472 114.554 -1.102 0.000 2.886 188 T HA 0.545 4.895 4.350 0.000 0.000 0.330 188 T C -1.980 172.343 174.700 -0.628 0.000 1.488 188 T CA -0.289 61.395 62.100 -0.693 0.000 1.054 188 T CB 0.793 69.500 68.868 -0.268 0.000 1.348 188 T HN 1.058 nan 8.240 nan 0.000 0.489 189 H N 1.079 120.019 119.070 -0.217 0.000 2.933 189 H HA 0.544 5.101 4.556 0.000 0.000 0.310 189 H C -1.056 174.272 175.328 0.000 0.000 1.351 189 H CA -1.130 54.869 56.048 -0.080 0.000 1.137 189 H CB 1.210 30.986 29.762 0.024 0.000 1.853 189 H HN 0.567 nan 8.280 nan 0.000 0.539 190 N N 0.586 119.342 118.700 0.093 0.000 2.473 190 N HA 0.365 5.105 4.740 0.000 0.000 0.291 190 N C -1.368 174.090 175.510 -0.086 0.000 1.083 190 N CA -0.577 52.486 53.050 0.022 0.000 0.951 190 N CB 1.849 40.348 38.487 0.020 0.000 1.164 190 N HN 0.313 nan 8.380 nan 0.000 0.480 191 V N 4.643 124.585 119.914 0.046 0.000 2.443 191 V HA 0.441 4.561 4.120 0.000 0.000 0.293 191 V C -0.263 175.874 176.094 0.071 0.000 1.021 191 V CA -0.572 61.776 62.300 0.080 0.000 0.848 191 V CB 1.314 33.294 31.823 0.262 0.000 0.998 191 V HN 0.577 nan 8.190 nan 0.000 0.424 192 I N 5.379 125.953 120.570 0.006 0.000 2.466 192 I HA 0.277 4.447 4.170 0.000 0.000 0.279 192 I C 1.178 177.281 176.117 -0.023 0.000 1.033 192 I CA -0.455 60.828 61.300 -0.028 0.000 1.123 192 I CB 1.775 39.773 38.000 -0.003 0.000 1.237 192 I HN 0.566 nan 8.210 nan 0.000 0.460 193 L N 3.436 124.626 121.223 -0.055 0.000 2.011 193 L HA -0.334 4.006 4.340 0.000 0.000 0.225 193 L C 2.581 179.444 176.870 -0.012 0.000 1.084 193 L CA 2.404 57.224 54.840 -0.034 0.000 0.791 193 L CB -0.811 41.212 42.059 -0.059 0.000 0.898 193 L HN 0.791 nan 8.230 nan 0.000 0.440 194 S N -1.195 114.498 115.700 -0.013 0.000 2.387 194 S HA 0.200 4.670 4.470 0.000 0.000 0.226 194 S C 0.889 175.489 174.600 -0.000 0.000 1.026 194 S CA 0.400 58.597 58.200 -0.005 0.000 0.972 194 S CB -0.021 63.178 63.200 -0.001 0.000 0.814 194 S HN 0.618 nan 8.310 nan 0.000 0.477 195 G N -1.478 107.326 108.800 0.006 0.000 2.325 195 G HA2 0.288 4.248 3.960 0.000 0.000 0.297 195 G HA3 0.288 4.248 3.960 0.000 0.000 0.297 195 G C 0.032 174.948 174.900 0.027 0.000 1.448 195 G CA -0.327 44.779 45.100 0.011 0.000 0.838 195 G HN 0.133 nan 8.290 nan 0.000 0.579 196 c N 0.019 118.642 118.600 0.038 0.000 2.437 196 c HA -0.015 4.555 4.570 0.000 0.000 0.283 196 c C 2.766 176.890 174.090 0.057 0.000 1.424 196 c CA 1.233 57.597 56.329 0.058 0.000 1.782 196 c CB -1.163 41.403 42.510 0.094 0.000 1.833 196 c HN 0.749 nan 8.230 nan 0.000 0.532 197 R N 1.437 121.966 120.500 0.047 0.000 2.100 197 R HA 0.068 4.408 4.340 0.000 0.000 0.220 197 R C 0.781 177.125 176.300 0.074 0.000 1.091 197 R CA 0.540 56.670 56.100 0.051 0.000 0.986 197 R CB -1.040 29.281 30.300 0.036 0.000 0.888 197 R HN 0.447 nan 8.270 nan 0.000 0.444 198 D N 1.503 121.942 120.400 0.065 0.000 2.525 198 D HA -0.161 4.479 4.640 0.000 0.000 0.235 198 D C -0.171 176.207 176.300 0.130 0.000 1.137 198 D CA 0.668 54.713 54.000 0.075 0.000 0.868 198 D CB 0.371 41.194 40.800 0.039 0.000 1.180 198 D HN 0.471 nan 8.370 nan 0.000 0.465 199 H N 2.042 121.128 119.070 0.028 0.000 2.767 199 H HA 0.080 4.636 4.556 0.000 0.000 0.260 199 H C 0.909 176.264 175.328 0.045 0.000 1.172 199 H CA 0.275 56.343 56.048 0.034 0.000 1.048 199 H CB 0.606 30.392 29.762 0.039 0.000 1.697 199 H HN 0.431 nan 8.280 nan 0.000 0.606 200 S N -0.235 115.414 115.700 -0.085 0.000 2.341 200 S HA -0.092 4.378 4.470 0.000 0.000 0.204 200 S C 1.037 175.600 174.600 -0.063 0.000 1.038 200 S CA 0.658 58.806 58.200 -0.087 0.000 1.013 200 S CB -0.093 63.103 63.200 -0.008 0.000 0.994 200 S HN 0.519 nan 8.310 nan 0.000 0.430 201 H N 1.020 120.017 119.070 -0.122 0.000 2.960 201 H HA 0.730 5.286 4.556 0.000 0.000 0.302 201 H C -0.555 174.718 175.328 -0.092 0.000 1.515 201 H CA -0.054 55.929 56.048 -0.109 0.000 1.431 201 H CB 1.741 31.448 29.762 -0.091 0.000 1.890 201 H HN 0.813 nan 8.280 nan 0.000 0.762 202 S N -0.649 114.571 115.700 -0.801 0.000 2.758 202 S HA 0.210 4.680 4.470 0.000 0.000 0.278 202 S C -1.394 172.897 174.600 -0.514 0.000 0.905 202 S CA -0.590 57.294 58.200 -0.528 0.000 0.960 202 S CB -0.259 62.834 63.200 -0.178 0.000 1.211 202 S HN 1.129 nan 8.310 nan 0.000 0.462 203 H N 0.115 119.006 119.070 -0.299 0.000 2.960 203 H HA 0.859 5.415 4.556 0.000 0.000 0.302 203 H C -0.871 174.409 175.328 -0.079 0.000 1.515 203 H CA -1.208 54.728 56.048 -0.187 0.000 1.431 203 H CB 0.897 30.584 29.762 -0.125 0.000 1.890 203 H HN 0.648 nan 8.280 nan 0.000 0.762 204 Q N 0.027 119.821 119.800 -0.011 0.000 2.433 204 Q HA 0.224 4.564 4.340 0.000 0.000 0.279 204 Q C -1.793 174.157 176.000 -0.084 0.000 1.105 204 Q CA -0.919 54.862 55.803 -0.037 0.000 0.815 204 Q CB 3.271 31.962 28.738 -0.077 0.000 1.403 204 Q HN 0.669 nan 8.270 nan 0.000 0.435 205 Y N 1.244 121.497 120.300 -0.077 0.000 2.364 205 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 205 Y C -1.578 174.247 175.900 -0.125 0.000 0.975 205 Y CA -0.570 57.466 58.100 -0.107 0.000 1.089 205 Y CB 0.886 39.308 38.460 -0.063 0.000 1.192 205 Y HN 0.502 nan 8.280 nan 0.000 0.454 206 L N 5.634 126.367 121.223 -0.817 0.000 2.370 206 L HA 0.950 5.290 4.340 0.000 0.000 0.266 206 L C -0.930 175.543 176.870 -0.661 0.000 1.002 206 L CA -1.248 53.251 54.840 -0.568 0.000 0.818 206 L CB 2.097 43.968 42.059 -0.314 0.000 1.325 206 L HN 0.804 nan 8.230 nan 0.000 0.418 207 A N 3.192 125.863 122.820 -0.248 0.000 2.449 207 A HA 0.804 5.124 4.320 0.000 0.000 0.302 207 A C -1.665 175.943 177.584 0.041 0.000 1.048 207 A CA -0.430 51.589 52.037 -0.029 0.000 0.708 207 A CB 2.005 21.198 19.000 0.322 0.000 1.274 207 A HN 0.677 nan 8.150 nan 0.000 0.410 208 L N 2.432 123.629 121.223 -0.044 0.000 2.406 208 L HA 0.776 5.116 4.340 0.000 0.000 0.270 208 L C -0.010 176.678 176.870 -0.303 0.000 0.982 208 L CA 0.002 54.748 54.840 -0.156 0.000 0.843 208 L CB 1.543 43.527 42.059 -0.125 0.000 1.225 208 L HN 1.032 nan 8.230 nan 0.000 0.412 209 G N 3.108 111.402 108.800 -0.844 0.000 2.788 209 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 209 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 209 G C -1.524 172.781 174.900 -0.992 0.000 1.392 209 G CA -0.167 44.419 45.100 -0.858 0.000 0.810 209 G HN 0.674 nan 8.290 nan 0.000 0.508 210 V N -2.194 117.506 119.914 -0.358 0.000 3.040 210 V HA 0.793 4.913 4.120 0.000 0.000 0.312 210 V C -0.494 175.605 176.094 0.008 0.000 1.115 210 V CA -1.158 61.036 62.300 -0.178 0.000 0.998 210 V CB 1.602 33.256 31.823 -0.282 0.000 1.042 210 V HN 0.727 nan 8.190 nan 0.000 0.433 211 L N 3.806 125.032 121.223 0.004 0.000 2.326 211 L HA 0.719 5.059 4.340 0.000 0.000 0.278 211 L C 0.496 177.142 176.870 -0.374 0.000 1.092 211 L CA -0.291 54.140 54.840 -0.681 0.000 0.810 211 L CB 1.032 42.023 42.059 -1.779 0.000 1.153 211 L HN 0.926 nan 8.230 nan 0.000 0.439 212 R N 0.751 121.005 120.500 -0.410 0.000 2.795 212 R HA 0.763 5.103 4.340 0.000 0.000 0.268 212 R C -1.258 174.876 176.300 -0.278 0.000 1.041 212 R CA -0.938 55.008 56.100 -0.257 0.000 0.927 212 R CB 1.521 31.518 30.300 -0.505 0.000 1.235 212 R HN 0.509 nan 8.270 nan 0.000 0.463 213 T N -1.727 112.782 114.554 -0.076 0.000 2.924 213 T HA 0.496 4.846 4.350 0.000 0.000 0.291 213 T C 0.257 175.151 174.700 0.325 0.000 1.045 213 T CA -0.740 61.422 62.100 0.104 0.000 1.015 213 T CB 1.800 70.665 68.868 -0.005 0.000 1.103 213 T HN 0.711 nan 8.240 nan 0.000 0.496 214 T N -1.216 113.560 114.554 0.370 0.000 2.902 214 T HA 0.620 4.970 4.350 0.000 0.000 0.280 214 T C 1.817 176.604 174.700 0.144 0.000 0.992 214 T CA -0.390 61.879 62.100 0.281 0.000 1.015 214 T CB 0.846 69.823 68.868 0.182 0.000 1.044 214 T HN 0.900 nan 8.240 nan 0.000 0.520 215 A N 1.194 124.073 122.820 0.099 0.000 1.958 215 A HA -0.078 4.242 4.320 0.000 0.000 0.221 215 A C 2.305 179.920 177.584 0.051 0.000 1.178 215 A CA 2.266 54.340 52.037 0.062 0.000 0.642 215 A CB -1.755 17.272 19.000 0.045 0.000 0.816 215 A HN 1.212 nan 8.150 nan 0.000 0.453 216 T N -3.501 111.087 114.554 0.056 0.000 3.380 216 T HA 0.395 4.745 4.350 0.000 0.000 0.250 216 T C 1.233 175.968 174.700 0.059 0.000 1.082 216 T CA 0.938 63.067 62.100 0.048 0.000 0.968 216 T CB -0.685 68.209 68.868 0.043 0.000 1.027 216 T HN 1.776 nan 8.240 nan 0.000 0.575 217 G N 1.578 110.417 108.800 0.065 0.000 2.180 217 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 217 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 217 G C 0.250 175.207 174.900 0.096 0.000 0.989 217 G CA 0.091 45.227 45.100 0.060 0.000 0.692 217 G HN 0.679 nan 8.290 nan 0.000 0.526 218 R N -0.138 120.440 120.500 0.129 0.000 2.641 218 R HA 0.534 4.874 4.340 0.000 0.000 0.269 218 R C 1.201 177.639 176.300 0.230 0.000 1.074 218 R CA 0.177 56.366 56.100 0.148 0.000 1.133 218 R CB 0.541 30.928 30.300 0.146 0.000 1.029 218 R HN 0.621 nan 8.270 nan 0.000 0.488 219 I N -0.459 120.228 120.570 0.194 0.000 2.676 219 I HA 0.656 4.826 4.170 0.000 0.000 0.309 219 I C -0.761 175.603 176.117 0.411 0.000 0.990 219 I CA -0.806 60.656 61.300 0.269 0.000 1.168 219 I CB 1.373 39.518 38.000 0.242 0.000 1.343 219 I HN 0.492 nan 8.210 nan 0.000 0.482 220 F N 1.795 121.827 119.950 0.137 0.000 2.635 220 F HA 0.570 5.098 4.527 0.000 0.000 0.314 220 F C -1.945 173.878 175.800 0.037 0.000 1.119 220 F CA -1.325 56.771 58.000 0.160 0.000 1.000 220 F CB 0.513 39.590 39.000 0.130 0.000 1.278 220 F HN 0.281 nan 8.300 nan 0.000 0.446 221 F N 2.088 121.983 119.950 -0.091 0.000 2.434 221 F HA 0.370 4.898 4.527 0.000 0.000 0.358 221 F C 0.949 176.758 175.800 0.016 0.000 1.136 221 F CA -0.271 57.528 58.000 -0.336 0.000 1.157 221 F CB 1.100 39.396 39.000 -1.172 0.000 1.167 221 F HN 0.656 nan 8.300 nan 0.000 0.539 222 S N 3.311 119.141 115.700 0.216 0.000 2.592 222 S HA 0.191 4.661 4.470 0.000 0.000 0.305 222 S C 0.286 175.020 174.600 0.223 0.000 1.118 222 S CA -0.804 57.553 58.200 0.261 0.000 1.075 222 S CB -0.526 62.774 63.200 0.166 0.000 1.107 222 S HN 0.715 nan 8.310 nan 0.000 0.503 223 T N 3.327 118.056 114.554 0.292 0.000 2.930 223 T HA 0.297 4.647 4.350 0.000 0.000 0.306 223 T C 1.102 175.860 174.700 0.097 0.000 1.045 223 T CA -0.432 61.788 62.100 0.201 0.000 1.134 223 T CB 0.632 69.690 68.868 0.317 0.000 0.961 223 T HN 0.565 nan 8.240 nan 0.000 0.545 224 L N 1.227 122.458 121.223 0.013 0.000 2.537 224 L HA 0.354 4.694 4.340 0.000 0.000 0.224 224 L C 1.180 178.057 176.870 0.012 0.000 1.065 224 L CA -0.005 54.840 54.840 0.009 0.000 0.860 224 L CB 0.165 42.206 42.059 -0.030 0.000 1.086 224 L HN 0.472 nan 8.230 nan 0.000 0.482 225 R N 0.289 120.788 120.500 -0.002 0.000 2.473 225 R HA 0.383 4.723 4.340 0.000 0.000 0.303 225 R C -1.030 175.258 176.300 -0.021 0.000 1.002 225 R CA -0.047 56.044 56.100 -0.015 0.000 0.884 225 R CB 1.801 32.073 30.300 -0.045 0.000 1.173 225 R HN -0.198 nan 8.270 nan 0.000 0.464 226 S N 4.844 120.548 115.700 0.007 0.000 2.566 226 S HA 0.660 5.130 4.470 0.000 0.000 0.324 226 S C -0.143 174.444 174.600 -0.022 0.000 1.081 226 S CA -0.717 57.489 58.200 0.010 0.000 1.105 226 S CB 0.124 63.435 63.200 0.184 0.000 0.981 226 S HN 0.582 nan 8.310 nan 0.000 0.464 227 I N 1.407 121.879 120.570 -0.164 0.000 2.865 227 I HA 0.701 4.871 4.170 0.000 0.000 0.302 227 I C -0.865 175.163 176.117 -0.148 0.000 1.140 227 I CA -0.701 60.532 61.300 -0.111 0.000 1.021 227 I CB 2.382 40.311 38.000 -0.118 0.000 1.233 227 I HN 0.345 nan 8.210 nan 0.000 0.427 228 S N 5.246 120.906 115.700 -0.068 0.000 2.423 228 S HA 0.437 4.907 4.470 0.000 0.000 0.317 228 S C -0.485 174.031 174.600 -0.141 0.000 1.065 228 S CA -0.430 57.708 58.200 -0.103 0.000 1.111 228 S CB 0.805 63.959 63.200 -0.078 0.000 0.968 228 S HN 0.531 nan 8.310 nan 0.000 0.474 229 L N 4.621 125.718 121.223 -0.211 0.000 2.312 229 L HA 0.497 4.837 4.340 0.000 0.000 0.287 229 L C -0.590 176.219 176.870 -0.102 0.000 1.091 229 L CA 0.137 54.834 54.840 -0.239 0.000 0.846 229 L CB -0.027 41.750 42.059 -0.470 0.000 1.219 229 L HN 0.551 nan 8.230 nan 0.000 0.439 230 D N 2.943 123.343 120.400 -0.000 0.000 2.602 230 D HA 0.504 5.144 4.640 0.000 0.000 0.245 230 D C -1.449 174.920 176.300 0.115 0.000 1.325 230 D CA -0.335 53.738 54.000 0.122 0.000 0.952 230 D CB 1.164 42.145 40.800 0.301 0.000 1.317 230 D HN 0.649 nan 8.370 nan 0.000 0.577 231 D N 0.293 120.776 120.400 0.139 0.000 2.583 231 D HA 0.260 4.900 4.640 0.000 0.000 0.248 231 D C 1.389 177.779 176.300 0.149 0.000 1.209 231 D CA -0.172 53.897 54.000 0.116 0.000 0.848 231 D CB 0.938 41.771 40.800 0.055 0.000 1.431 231 D HN 0.194 nan 8.370 nan 0.000 0.436 232 T N -1.045 113.510 114.554 0.003 0.000 2.582 232 T HA -0.414 3.936 4.350 0.000 0.000 0.246 232 T C 0.795 175.453 174.700 -0.070 0.000 1.236 232 T CA 1.729 63.740 62.100 -0.149 0.000 1.125 232 T CB -1.453 67.357 68.868 -0.096 0.000 0.837 232 T HN 0.657 nan 8.240 nan 0.000 0.458 233 Q N 2.811 122.633 119.800 0.037 0.000 2.283 233 Q HA 0.182 4.522 4.340 0.000 0.000 0.301 233 Q C -0.184 175.914 176.000 0.163 0.000 1.063 233 Q CA 0.075 55.916 55.803 0.062 0.000 0.952 233 Q CB 0.033 28.793 28.738 0.035 0.000 1.166 233 Q HN 0.577 nan 8.270 nan 0.000 0.381 234 N N 2.888 121.666 118.700 0.129 0.000 2.699 234 N HA 0.080 4.820 4.740 0.000 0.000 0.232 234 N C -1.028 174.507 175.510 0.042 0.000 1.027 234 N CA -0.318 52.804 53.050 0.120 0.000 0.920 234 N CB 0.510 39.078 38.487 0.134 0.000 1.148 234 N HN 0.350 nan 8.380 nan 0.000 0.509 235 R N 2.106 122.620 120.500 0.024 0.000 2.615 235 R HA 0.452 4.792 4.340 0.000 0.000 0.270 235 R C -0.207 176.119 176.300 0.044 0.000 1.081 235 R CA -0.309 55.802 56.100 0.017 0.000 1.154 235 R CB 0.703 30.999 30.300 -0.007 0.000 1.063 235 R HN 0.372 nan 8.270 nan 0.000 0.519 236 K N -0.065 120.378 120.400 0.072 0.000 2.578 236 K HA 0.034 4.354 4.320 0.000 0.000 0.269 236 K C -0.666 176.017 176.600 0.139 0.000 0.941 236 K CA -0.443 55.914 56.287 0.117 0.000 0.847 236 K CB 1.991 34.600 32.500 0.182 0.000 1.397 236 K HN 0.683 nan 8.250 nan 0.000 0.422 237 S N 0.266 116.043 115.700 0.129 0.000 3.587 237 S HA -0.190 4.280 4.470 0.000 0.000 0.337 237 S C 0.086 174.754 174.600 0.114 0.000 1.119 237 S CA 0.807 59.093 58.200 0.143 0.000 0.976 237 S CB -1.903 61.414 63.200 0.196 0.000 0.922 237 S HN 0.555 nan 8.310 nan 0.000 0.503 238 c N 1.952 120.594 118.600 0.069 0.000 2.604 238 c HA 0.693 5.263 4.570 0.000 0.000 0.396 238 c C 1.093 175.217 174.090 0.057 0.000 1.282 238 c CA -0.450 55.901 56.329 0.036 0.000 2.292 238 c CB 1.038 43.553 42.510 0.007 0.000 2.633 238 c HN 0.712 nan 8.230 nan 0.000 0.620 239 S N 0.274 116.023 115.700 0.082 0.000 2.513 239 S HA 0.743 5.213 4.470 0.000 0.000 0.299 239 S C -0.236 174.554 174.600 0.318 0.000 1.087 239 S CA -0.584 57.739 58.200 0.204 0.000 1.012 239 S CB 1.562 64.970 63.200 0.347 0.000 1.044 239 S HN 0.749 nan 8.310 nan 0.000 0.485 240 V N -0.040 120.044 119.914 0.283 0.000 3.177 240 V HA 1.017 5.137 4.120 0.000 0.000 0.319 240 V C -0.070 176.156 176.094 0.220 0.000 1.125 240 V CA -0.755 61.708 62.300 0.271 0.000 1.029 240 V CB 1.654 33.545 31.823 0.113 0.000 1.119 240 V HN 0.801 nan 8.190 nan 0.000 0.452 241 S N 0.139 115.913 115.700 0.123 0.000 2.548 241 S HA 0.691 5.161 4.470 0.000 0.000 0.278 241 S C -0.653 173.927 174.600 -0.035 0.000 1.150 241 S CA 0.002 58.191 58.200 -0.018 0.000 0.907 241 S CB 1.340 64.411 63.200 -0.215 0.000 1.108 241 S HN 2.060 nan 8.310 nan 0.000 0.459 242 A N 3.490 126.245 122.820 -0.109 0.000 2.347 242 A HA 0.632 4.952 4.320 0.000 0.000 0.287 242 A C 0.647 178.121 177.584 -0.183 0.000 1.199 242 A CA 0.224 52.113 52.037 -0.246 0.000 0.851 242 A CB -0.519 18.209 19.000 -0.453 0.000 1.118 242 A HN 1.159 nan 8.150 nan 0.000 0.525 243 T N 0.020 114.492 114.554 -0.136 0.000 2.940 243 T HA 0.637 4.987 4.350 0.000 0.000 0.288 243 T C -2.462 172.124 174.700 -0.191 0.000 1.045 243 T CA -1.883 59.997 62.100 -0.366 0.000 1.018 243 T CB 1.584 70.268 68.868 -0.305 0.000 1.151 243 T HN 0.143 nan 8.240 nan 0.000 0.529 244 P HA 0.184 nan 4.420 nan 0.000 0.234 244 P C 0.971 178.317 177.300 0.076 0.000 1.167 244 P CA 0.526 63.570 63.100 -0.093 0.000 0.763 244 P CB -0.018 31.564 31.700 -0.195 0.000 0.835 245 L N -3.687 117.514 121.223 -0.037 0.000 2.425 245 L HA 0.393 4.733 4.340 0.000 0.000 0.215 245 L C 1.427 178.012 176.870 -0.476 0.000 1.065 245 L CA 0.577 55.382 54.840 -0.060 0.000 0.842 245 L CB -0.256 41.755 42.059 -0.079 0.000 1.033 245 L HN 0.081 nan 8.230 nan 0.000 0.474 246 G N -1.250 107.245 108.800 -0.508 0.000 2.609 246 G HA2 0.068 4.028 3.960 0.000 0.000 0.082 246 G HA3 0.068 4.028 3.960 0.000 0.000 0.082 246 G C -1.578 173.177 174.900 -0.242 0.000 1.075 246 G CA -0.226 44.372 45.100 -0.836 0.000 1.172 246 G HN -0.094 nan 8.290 nan 0.000 0.532 247 c N 2.186 120.667 118.600 -0.198 0.000 2.362 247 c HA 0.604 5.174 4.570 0.000 0.000 0.309 247 c C -0.634 173.466 174.090 0.015 0.000 1.110 247 c CA -0.919 55.383 56.329 -0.045 0.000 1.485 247 c CB -0.616 41.870 42.510 -0.040 0.000 1.949 247 c HN 0.529 nan 8.230 nan 0.000 0.419 248 D N 2.741 123.202 120.400 0.102 0.000 2.382 248 D HA 0.386 5.026 4.640 0.000 0.000 0.245 248 D C -0.042 176.465 176.300 0.345 0.000 1.120 248 D CA 0.656 54.809 54.000 0.254 0.000 0.890 248 D CB 0.596 41.684 40.800 0.479 0.000 1.201 248 D HN 0.528 nan 8.370 nan 0.000 0.433 249 M N 2.531 122.283 119.600 0.253 0.000 2.457 249 M HA 0.459 4.939 4.480 0.000 0.000 0.300 249 M C -2.055 174.211 176.300 -0.058 0.000 1.141 249 M CA -1.088 54.307 55.300 0.157 0.000 0.901 249 M CB 1.662 34.331 32.600 0.116 0.000 1.687 249 M HN 0.217 nan 8.290 nan 0.000 0.449 250 L N 4.723 125.743 121.223 -0.339 0.000 2.325 250 L HA 0.696 5.036 4.340 0.000 0.000 0.281 250 L C -1.727 174.996 176.870 -0.245 0.000 1.004 250 L CA -0.089 54.423 54.840 -0.547 0.000 0.823 250 L CB 1.221 42.514 42.059 -1.278 0.000 1.236 250 L HN 0.913 nan 8.230 nan 0.000 0.415 251 c N 1.560 120.057 118.600 -0.171 0.000 2.848 251 c HA 0.833 5.403 4.570 0.000 0.000 0.317 251 c C -0.078 173.923 174.090 -0.148 0.000 1.260 251 c CA -0.623 55.643 56.329 -0.105 0.000 1.656 251 c CB 2.366 44.845 42.510 -0.051 0.000 2.174 251 c HN 0.850 nan 8.230 nan 0.000 0.479 252 S N 0.745 116.379 115.700 -0.111 0.000 2.500 252 S HA 0.504 4.974 4.470 0.000 0.000 0.301 252 S C -1.057 173.484 174.600 -0.099 0.000 1.092 252 S CA -0.593 57.488 58.200 -0.198 0.000 1.030 252 S CB 0.942 63.996 63.200 -0.242 0.000 1.031 252 S HN 0.582 nan 8.310 nan 0.000 0.483 253 K N 2.457 122.778 120.400 -0.132 0.000 2.367 253 K HA 0.526 4.847 4.320 0.000 0.000 0.263 253 K C -0.453 176.112 176.600 -0.057 0.000 1.000 253 K CA -0.615 55.636 56.287 -0.060 0.000 0.891 253 K CB 1.382 33.848 32.500 -0.057 0.000 1.117 253 K HN 0.492 nan 8.250 nan 0.000 0.443 254 V N -0.257 119.665 119.914 0.014 0.000 2.850 254 V HA 0.509 4.629 4.120 0.000 0.000 0.315 254 V C 0.411 176.515 176.094 0.018 0.000 1.064 254 V CA -0.395 61.934 62.300 0.048 0.000 0.979 254 V CB 1.633 33.585 31.823 0.216 0.000 1.039 254 V HN 0.801 nan 8.190 nan 0.000 0.452 255 T N -0.234 114.341 114.554 0.035 0.000 3.221 255 T HA 0.215 4.565 4.350 0.000 0.000 0.250 255 T C 0.606 175.347 174.700 0.068 0.000 0.988 255 T CA 0.458 62.566 62.100 0.013 0.000 1.163 255 T CB -0.206 68.665 68.868 0.005 0.000 1.098 255 T HN 0.966 nan 8.240 nan 0.000 0.422 256 E N 3.099 123.367 120.200 0.112 0.000 2.342 256 E HA 0.325 4.675 4.350 0.000 0.000 0.257 256 E C 0.018 176.790 176.600 0.286 0.000 1.150 256 E CA -0.448 56.046 56.400 0.156 0.000 0.926 256 E CB 0.386 30.149 29.700 0.105 0.000 1.074 256 E HN 0.377 nan 8.360 nan 0.000 0.449 257 T N -2.445 112.241 114.554 0.220 0.000 2.754 257 T HA -0.011 4.339 4.350 0.000 0.000 0.286 257 T C 1.163 175.888 174.700 0.041 0.000 0.997 257 T CA 0.147 62.283 62.100 0.061 0.000 0.982 257 T CB 1.083 69.958 68.868 0.011 0.000 1.027 257 T HN 0.729 nan 8.240 nan 0.000 0.529 258 E N 0.200 120.357 120.200 -0.072 0.000 2.038 258 E HA -0.226 4.124 4.350 0.000 0.000 0.195 258 E C 1.928 178.635 176.600 0.178 0.000 1.000 258 E CA 1.401 57.791 56.400 -0.017 0.000 0.803 258 E CB -0.113 29.561 29.700 -0.043 0.000 0.750 258 E HN 0.685 nan 8.360 nan 0.000 0.448 259 E N 0.780 121.130 120.200 0.250 0.000 2.058 259 E HA -0.225 4.125 4.350 0.000 0.000 0.194 259 E C 2.051 178.791 176.600 0.234 0.000 0.997 259 E CA 1.377 57.975 56.400 0.330 0.000 0.801 259 E CB -0.281 29.556 29.700 0.229 0.000 0.746 259 E HN 0.499 nan 8.360 nan 0.000 0.450 260 E N 0.481 120.775 120.200 0.156 0.000 2.110 260 E HA -0.203 4.147 4.350 0.000 0.000 0.193 260 E C 1.818 178.486 176.600 0.113 0.000 0.988 260 E CA 1.314 57.790 56.400 0.126 0.000 0.804 260 E CB -0.101 29.664 29.700 0.109 0.000 0.745 260 E HN 0.217 nan 8.360 nan 0.000 0.458 261 D N -0.448 120.012 120.400 0.100 0.000 2.194 261 D HA -0.143 4.497 4.640 0.000 0.000 0.204 261 D C 1.457 177.753 176.300 -0.006 0.000 0.964 261 D CA 0.665 54.686 54.000 0.035 0.000 0.846 261 D CB -0.031 40.789 40.800 0.035 0.000 0.962 261 D HN 0.108 nan 8.370 nan 0.000 0.490 262 Y N 0.451 120.744 120.300 -0.011 0.000 2.403 262 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 262 Y C 1.727 177.643 175.900 0.027 0.000 1.143 262 Y CA 0.975 59.042 58.100 -0.054 0.000 1.257 262 Y CB -0.047 38.289 38.460 -0.208 0.000 0.984 262 Y HN 0.120 nan 8.280 nan 0.000 0.550 263 N N -0.747 118.066 118.700 0.188 0.000 2.353 263 N HA -0.025 4.716 4.740 0.000 0.000 0.185 263 N C 0.380 175.943 175.510 0.089 0.000 1.098 263 N CA 0.633 53.764 53.050 0.136 0.000 0.872 263 N CB -0.072 38.489 38.487 0.123 0.000 0.970 263 N HN 0.141 nan 8.380 nan 0.000 0.467 264 S N 0.670 116.410 115.700 0.066 0.000 2.686 264 S HA 0.333 4.803 4.470 0.000 0.000 0.324 264 S C 1.487 176.107 174.600 0.035 0.000 1.172 264 S CA -0.234 57.987 58.200 0.035 0.000 1.127 264 S CB 0.743 63.945 63.200 0.003 0.000 1.338 264 S HN 0.249 nan 8.310 nan 0.000 0.547 265 A N 4.528 127.374 122.820 0.043 0.000 1.954 265 A HA -0.082 4.238 4.320 0.000 0.000 0.222 265 A C 1.357 178.967 177.584 0.042 0.000 1.199 265 A CA 1.826 53.891 52.037 0.046 0.000 0.657 265 A CB -1.619 17.405 19.000 0.039 0.000 0.823 265 A HN 1.525 nan 8.150 nan 0.000 0.463 266 V N -1.757 118.172 119.914 0.024 0.000 2.637 266 V HA 0.357 4.477 4.120 0.000 0.000 0.296 266 V C -2.149 173.942 176.094 -0.005 0.000 1.046 266 V CA -2.292 60.016 62.300 0.014 0.000 1.066 266 V CB 0.202 32.023 31.823 -0.003 0.000 0.968 266 V HN 0.343 nan 8.190 nan 0.000 0.483 267 P HA 0.107 nan 4.420 nan 0.000 0.269 267 P C 0.068 177.258 177.300 -0.184 0.000 1.215 267 P CA 0.026 63.105 63.100 -0.035 0.000 0.780 267 P CB 0.269 32.006 31.700 0.062 0.000 0.898 268 T N 3.070 117.417 114.554 -0.345 0.000 2.940 268 T HA 0.050 4.400 4.350 0.000 0.000 0.309 268 T C 0.515 174.930 174.700 -0.475 0.000 1.056 268 T CA -0.316 61.487 62.100 -0.494 0.000 1.137 268 T CB 0.023 68.351 68.868 -0.899 0.000 0.976 268 T HN 0.301 nan 8.240 nan 0.000 0.547 269 L N 3.845 124.852 121.223 -0.361 0.000 2.426 269 L HA 0.431 4.771 4.340 0.000 0.000 0.271 269 L C -0.347 176.314 176.870 -0.349 0.000 1.169 269 L CA 0.265 54.934 54.840 -0.286 0.000 0.836 269 L CB 0.273 42.223 42.059 -0.181 0.000 1.112 269 L HN 0.765 nan 8.230 nan 0.000 0.465 270 M N 4.120 123.533 119.600 -0.311 0.000 2.550 270 M HA 0.648 5.129 4.480 0.000 0.000 0.292 270 M C -0.955 175.240 176.300 -0.175 0.000 1.221 270 M CA -0.690 54.429 55.300 -0.301 0.000 0.873 270 M CB 2.322 34.660 32.600 -0.437 0.000 1.727 270 M HN 0.685 nan 8.290 nan 0.000 0.459 271 A N 0.871 123.609 122.820 -0.137 0.000 2.459 271 A HA 0.465 4.785 4.320 0.000 0.000 0.296 271 A C -1.721 175.845 177.584 -0.030 0.000 1.039 271 A CA -0.594 51.404 52.037 -0.065 0.000 0.698 271 A CB 1.011 19.987 19.000 -0.041 0.000 1.261 271 A HN 0.975 nan 8.150 nan 0.000 0.405 272 H N 2.248 121.248 119.070 -0.117 0.000 2.705 272 H HA 0.544 5.100 4.556 0.000 0.000 0.291 272 H C 0.241 175.515 175.328 -0.091 0.000 1.085 272 H CA 0.239 56.211 56.048 -0.126 0.000 1.357 272 H CB 0.824 30.525 29.762 -0.101 0.000 1.419 272 H HN 0.811 nan 8.280 nan 0.000 0.462 273 G N 3.910 112.562 108.800 -0.248 0.000 2.644 273 G HA2 0.487 4.447 3.960 0.000 0.000 0.307 273 G HA3 0.487 4.447 3.960 0.000 0.000 0.307 273 G C -1.223 173.426 174.900 -0.418 0.000 1.250 273 G CA -1.001 43.883 45.100 -0.360 0.000 0.996 273 G HN 0.720 nan 8.290 nan 0.000 0.489 274 R N -0.430 119.713 120.500 -0.595 0.000 2.604 274 R HA 0.401 4.741 4.340 0.000 0.000 0.261 274 R C -2.316 173.794 176.300 -0.317 0.000 1.080 274 R CA -0.787 55.113 56.100 -0.334 0.000 0.917 274 R CB 1.707 31.818 30.300 -0.315 0.000 1.252 274 R HN 0.515 nan 8.270 nan 0.000 0.456 275 L N 3.834 124.999 121.223 -0.097 0.000 2.277 275 L HA 0.590 4.931 4.340 0.000 0.000 0.284 275 L C -0.031 176.698 176.870 -0.236 0.000 1.028 275 L CA 0.059 54.852 54.840 -0.078 0.000 0.835 275 L CB 1.355 43.406 42.059 -0.014 0.000 1.215 275 L HN 0.789 nan 8.230 nan 0.000 0.425 276 G N 2.580 111.230 108.800 -0.249 0.000 2.634 276 G HA2 0.165 4.125 3.960 0.000 0.000 0.255 276 G HA3 0.165 4.125 3.960 0.000 0.000 0.255 276 G C 0.417 175.119 174.900 -0.330 0.000 1.205 276 G CA -0.420 44.468 45.100 -0.353 0.000 0.884 276 G HN 0.615 nan 8.290 nan 0.000 0.549 277 F N 0.158 120.028 119.950 -0.132 0.000 2.373 277 F HA -0.071 4.456 4.527 0.000 0.000 0.300 277 F C 2.433 178.170 175.800 -0.105 0.000 1.080 277 F CA 1.368 59.276 58.000 -0.154 0.000 1.417 277 F CB -0.033 38.855 39.000 -0.186 0.000 1.070 277 F HN 0.488 nan 8.300 nan 0.000 0.546 278 D N -1.140 119.294 120.400 0.057 0.000 2.340 278 D HA 0.116 4.756 4.640 0.000 0.000 0.220 278 D C 1.985 178.281 176.300 -0.007 0.000 1.039 278 D CA 0.893 54.911 54.000 0.030 0.000 0.866 278 D CB -0.255 40.566 40.800 0.035 0.000 0.913 278 D HN 0.351 nan 8.370 nan 0.000 0.523 279 G N 0.007 108.785 108.800 -0.036 0.000 2.234 279 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 279 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 279 G C 0.272 175.131 174.900 -0.068 0.000 0.987 279 G CA 0.001 45.072 45.100 -0.049 0.000 0.625 279 G HN 0.400 nan 8.290 nan 0.000 0.532 280 Q N -0.500 119.247 119.800 -0.088 0.000 2.340 280 Q HA 0.539 4.879 4.340 0.000 0.000 0.249 280 Q C -0.747 175.061 176.000 -0.321 0.000 0.957 280 Q CA -0.352 55.346 55.803 -0.176 0.000 0.882 280 Q CB 1.478 30.144 28.738 -0.120 0.000 1.235 280 Q HN 0.467 nan 8.270 nan 0.000 0.439 281 Y N 2.523 122.487 120.300 -0.561 0.000 2.393 281 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 281 Y C -0.923 174.521 175.900 -0.761 0.000 0.988 281 Y CA -0.521 57.261 58.100 -0.529 0.000 1.078 281 Y CB 1.134 39.424 38.460 -0.284 0.000 1.203 281 Y HN 0.547 nan 8.280 nan 0.000 0.453 282 H N 4.312 122.803 119.070 -0.964 0.000 2.894 282 H HA 0.362 4.918 4.556 0.000 0.000 0.367 282 H C -1.352 173.464 175.328 -0.853 0.000 1.144 282 H CA -0.894 54.766 56.048 -0.646 0.000 1.180 282 H CB 2.206 31.750 29.762 -0.364 0.000 1.758 282 H HN 0.817 nan 8.280 nan 0.000 0.541 283 E N 0.981 120.970 120.200 -0.352 0.000 2.429 283 E HA 0.621 4.971 4.350 0.000 0.000 0.276 283 E C -1.329 175.200 176.600 -0.118 0.000 0.953 283 E CA -1.237 55.003 56.400 -0.266 0.000 0.787 283 E CB 3.027 32.671 29.700 -0.093 0.000 1.307 283 E HN 0.204 nan 8.360 nan 0.000 0.458 284 K N 1.379 121.721 120.400 -0.097 0.000 2.615 284 K HA 0.299 4.619 4.320 0.000 0.000 0.249 284 K C -1.880 174.706 176.600 -0.024 0.000 0.977 284 K CA -0.440 55.818 56.287 -0.047 0.000 0.833 284 K CB 1.512 33.988 32.500 -0.041 0.000 1.208 284 K HN 0.558 nan 8.250 nan 0.000 0.443 285 D N 2.950 123.334 120.400 -0.027 0.000 2.488 285 D HA 0.088 4.728 4.640 0.000 0.000 0.238 285 D C -0.127 176.155 176.300 -0.031 0.000 1.138 285 D CA 0.472 54.450 54.000 -0.037 0.000 0.873 285 D CB 0.475 41.250 40.800 -0.042 0.000 1.183 285 D HN 0.386 nan 8.370 nan 0.000 0.458 286 L N 1.806 123.003 121.223 -0.042 0.000 2.350 286 L HA 0.180 4.520 4.340 0.000 0.000 0.275 286 L C 0.632 177.486 176.870 -0.027 0.000 1.099 286 L CA -0.655 54.170 54.840 -0.025 0.000 0.808 286 L CB 0.870 42.916 42.059 -0.022 0.000 1.149 286 L HN 0.363 nan 8.230 nan 0.000 0.442 287 D N 1.630 122.027 120.400 -0.006 0.000 2.598 287 D HA 0.033 4.673 4.640 0.000 0.000 0.231 287 D C 1.273 177.589 176.300 0.027 0.000 1.127 287 D CA -0.193 53.807 54.000 0.000 0.000 1.126 287 D CB 0.456 41.257 40.800 0.002 0.000 1.124 287 D HN 0.372 nan 8.370 nan 0.000 0.485 288 V N 0.948 120.868 119.914 0.011 0.000 2.469 288 V HA -0.261 3.859 4.120 0.000 0.000 0.251 288 V C 2.158 178.299 176.094 0.078 0.000 1.064 288 V CA 2.041 64.374 62.300 0.055 0.000 1.066 288 V CB -1.759 30.005 31.823 -0.098 0.000 0.667 288 V HN 0.569 nan 8.190 nan 0.000 0.461 289 T N -2.330 112.245 114.554 0.034 0.000 2.918 289 T HA -0.161 4.189 4.350 0.000 0.000 0.271 289 T C 1.433 176.167 174.700 0.057 0.000 1.104 289 T CA 2.046 64.170 62.100 0.040 0.000 1.114 289 T CB -0.756 68.124 68.868 0.019 0.000 0.855 289 T HN 0.664 nan 8.240 nan 0.000 0.518 290 T N 0.840 115.428 114.554 0.058 0.000 3.311 290 T HA 0.274 4.624 4.350 0.000 0.000 0.239 290 T C 1.527 176.260 174.700 0.054 0.000 0.976 290 T CA 0.099 62.227 62.100 0.047 0.000 1.283 290 T CB -0.604 68.278 68.868 0.023 0.000 1.113 290 T HN 0.142 nan 8.240 nan 0.000 0.392 291 L N 1.184 122.434 121.223 0.044 0.000 2.054 291 L HA -0.071 4.269 4.340 0.000 0.000 0.220 291 L C 0.718 177.488 176.870 -0.166 0.000 1.081 291 L CA 2.029 56.852 54.840 -0.029 0.000 0.780 291 L CB -0.831 41.279 42.059 0.085 0.000 0.893 291 L HN 0.311 nan 8.230 nan 0.000 0.438 292 F N -0.766 119.141 119.950 -0.072 0.000 2.908 292 F HA 0.232 4.759 4.527 0.000 0.000 0.328 292 F C 1.724 177.671 175.800 0.244 0.000 1.211 292 F CA -0.196 57.758 58.000 -0.076 0.000 1.291 292 F CB -0.446 38.289 39.000 -0.442 0.000 0.962 292 F HN 0.173 nan 8.300 nan 0.000 0.505 293 E N 0.846 121.221 120.200 0.291 0.000 2.068 293 E HA -0.261 4.089 4.350 0.000 0.000 0.207 293 E C 0.703 177.445 176.600 0.236 0.000 1.032 293 E CA 2.061 58.586 56.400 0.209 0.000 0.839 293 E CB 0.071 29.842 29.700 0.119 0.000 0.758 293 E HN 0.254 nan 8.360 nan 0.000 0.457 294 D N -0.635 119.907 120.400 0.237 0.000 2.355 294 D HA 0.003 4.643 4.640 0.000 0.000 0.253 294 D C -0.811 175.471 176.300 -0.030 0.000 1.187 294 D CA 0.434 54.467 54.000 0.054 0.000 0.900 294 D CB -0.503 40.251 40.800 -0.076 0.000 0.915 294 D HN 0.182 nan 8.370 nan 0.000 0.516 295 W N -0.681 120.660 121.300 0.068 0.000 2.736 295 W HA 0.340 5.000 4.660 0.000 0.000 0.355 295 W C 1.301 177.837 176.519 0.027 0.000 1.102 295 W CA -1.015 56.375 57.345 0.075 0.000 1.164 295 W CB 0.877 30.425 29.460 0.147 0.000 1.422 295 W HN -0.284 nan 8.180 nan 0.000 0.572 296 V N -1.869 118.200 119.914 0.258 0.000 3.359 296 V HA 0.697 4.817 4.120 0.000 0.000 0.245 296 V C 0.314 176.387 176.094 -0.035 0.000 1.247 296 V CA 0.393 62.758 62.300 0.107 0.000 1.145 296 V CB -0.308 31.589 31.823 0.122 0.000 0.906 296 V HN 0.558 nan 8.190 nan 0.000 0.464 297 A N 1.755 124.521 122.820 -0.091 0.000 2.486 297 A HA 0.854 5.174 4.320 0.000 0.000 0.300 297 A C -1.080 176.350 177.584 -0.258 0.000 1.048 297 A CA -0.176 51.621 52.037 -0.400 0.000 0.696 297 A CB 1.186 19.454 19.000 -1.221 0.000 1.278 297 A HN 0.852 nan 8.150 nan 0.000 0.405 298 N N 0.475 118.845 118.700 -0.549 0.000 2.875 298 N HA 0.499 5.239 4.740 0.000 0.000 0.253 298 N C -1.757 173.279 175.510 -0.789 0.000 1.296 298 N CA -0.506 52.170 53.050 -0.623 0.000 0.816 298 N CB 0.483 38.384 38.487 -0.976 0.000 1.504 298 N HN 0.406 nan 8.380 nan 0.000 0.582 299 Y N 0.356 120.379 120.300 -0.461 0.000 2.549 299 Y HA 0.654 5.204 4.550 0.000 0.000 0.339 299 Y C -2.327 173.529 175.900 -0.073 0.000 1.053 299 Y CA -2.576 55.355 58.100 -0.283 0.000 1.105 299 Y CB 1.446 39.769 38.460 -0.228 0.000 1.258 299 Y HN 0.332 nan 8.280 nan 0.000 0.478 300 P HA 0.098 nan 4.420 nan 0.000 0.275 300 P C 0.706 178.177 177.300 0.286 0.000 1.227 300 P CA 0.106 63.298 63.100 0.153 0.000 0.781 300 P CB 0.846 32.571 31.700 0.042 0.000 0.906 301 G N 2.486 111.453 108.800 0.280 0.000 2.564 301 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 301 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 301 G C 1.000 175.995 174.900 0.159 0.000 1.120 301 G CA 0.922 46.154 45.100 0.220 0.000 0.752 301 G HN 0.628 nan 8.290 nan 0.000 0.558 302 V N -3.514 116.485 119.914 0.142 0.000 0.449 302 V HA -0.273 3.847 4.120 0.000 0.000 0.083 302 V C 1.559 177.630 176.094 -0.037 0.000 2.726 302 V CA 2.177 64.495 62.300 0.030 0.000 3.784 302 V CB -1.886 29.900 31.823 -0.062 0.000 1.096 302 V HN 1.312 nan 8.190 nan 0.000 1.124 303 G N 0.359 109.191 108.800 0.053 0.000 2.683 303 G HA2 0.556 4.516 3.960 0.000 0.000 0.260 303 G HA3 0.556 4.516 3.960 0.000 0.000 0.260 303 G C 0.492 175.532 174.900 0.233 0.000 1.238 303 G CA 0.060 45.267 45.100 0.177 0.000 0.934 303 G HN 1.849 nan 8.290 nan 0.000 0.534 304 G N -1.630 107.334 108.800 0.273 0.000 2.572 304 G HA2 0.541 4.502 3.960 0.000 0.000 0.261 304 G HA3 0.541 4.502 3.960 0.000 0.000 0.261 304 G C 0.273 175.283 174.900 0.182 0.000 1.197 304 G CA 0.259 45.497 45.100 0.231 0.000 0.870 304 G HN 0.854 nan 8.290 nan 0.000 0.548 305 G N -1.397 107.436 108.800 0.054 0.000 2.509 305 G HA2 0.531 4.491 3.960 0.000 0.000 0.328 305 G HA3 0.531 4.491 3.960 0.000 0.000 0.328 305 G C -0.760 174.069 174.900 -0.117 0.000 1.194 305 G CA -0.242 44.730 45.100 -0.214 0.000 0.967 305 G HN 0.806 nan 8.290 nan 0.000 0.488 306 S N -1.193 114.452 115.700 -0.091 0.000 2.570 306 S HA 0.630 5.100 4.470 0.000 0.000 0.286 306 S C -1.663 173.019 174.600 0.136 0.000 1.099 306 S CA -0.600 57.626 58.200 0.043 0.000 0.913 306 S CB 1.226 64.465 63.200 0.064 0.000 1.085 306 S HN 0.517 nan 8.310 nan 0.000 0.480 307 F N 5.016 124.980 119.950 0.024 0.000 2.391 307 F HA 0.691 5.218 4.527 0.000 0.000 0.359 307 F C -0.822 175.047 175.800 0.114 0.000 1.122 307 F CA -0.788 57.261 58.000 0.082 0.000 1.120 307 F CB 0.329 39.358 39.000 0.049 0.000 1.142 307 F HN 0.412 nan 8.300 nan 0.000 0.483 308 I N 5.887 126.264 120.570 -0.323 0.000 2.500 308 I HA 0.200 4.370 4.170 0.000 0.000 0.286 308 I C -1.212 174.722 176.117 -0.304 0.000 1.063 308 I CA -0.948 60.149 61.300 -0.338 0.000 1.062 308 I CB 1.692 39.369 38.000 -0.539 0.000 1.223 308 I HN 0.451 nan 8.210 nan 0.000 0.435 309 D N 5.523 125.708 120.400 -0.358 0.000 3.278 309 D HA -0.156 4.484 4.640 0.000 0.000 0.233 309 D C 1.229 177.372 176.300 -0.261 0.000 1.149 309 D CA 1.524 55.404 54.000 -0.200 0.000 0.957 309 D CB -0.511 40.267 40.800 -0.037 0.000 0.913 309 D HN 1.162 nan 8.370 nan 0.000 0.409 310 G N 0.905 109.469 108.800 -0.393 0.000 2.243 310 G HA2 -0.390 3.570 3.960 0.000 0.000 0.276 310 G HA3 -0.390 3.570 3.960 0.000 0.000 0.276 310 G C 0.521 175.395 174.900 -0.042 0.000 0.997 310 G CA 1.348 46.427 45.100 -0.034 0.000 0.693 310 G HN 0.610 nan 8.290 nan 0.000 0.529 311 R N -1.419 118.869 120.500 -0.353 0.000 2.854 311 R HA 0.676 5.016 4.340 0.000 0.000 0.271 311 R C -0.991 175.218 176.300 -0.153 0.000 0.996 311 R CA -0.743 55.240 56.100 -0.195 0.000 0.961 311 R CB 2.677 32.789 30.300 -0.313 0.000 1.182 311 R HN 0.264 nan 8.270 nan 0.000 0.479 312 V N 2.616 122.438 119.914 -0.154 0.000 2.409 312 V HA 0.457 4.577 4.120 0.000 0.000 0.291 312 V C -1.700 174.175 176.094 -0.365 0.000 1.020 312 V CA -0.654 61.614 62.300 -0.052 0.000 0.848 312 V CB 0.840 32.683 31.823 0.033 0.000 0.990 312 V HN 0.640 nan 8.190 nan 0.000 0.430 313 W N 6.655 127.805 121.300 -0.250 0.000 2.314 313 W HA 0.658 5.318 4.660 0.000 0.000 0.310 313 W C -0.519 175.854 176.519 -0.245 0.000 1.075 313 W CA -0.853 56.388 57.345 -0.173 0.000 1.253 313 W CB 0.708 30.080 29.460 -0.146 0.000 1.238 313 W HN 0.393 nan 8.180 nan 0.000 0.440 314 F N 1.483 121.520 119.950 0.145 0.000 2.432 314 F HA 0.528 5.055 4.527 0.000 0.000 0.329 314 F C 0.990 176.878 175.800 0.147 0.000 1.076 314 F CA -0.779 57.301 58.000 0.133 0.000 1.018 314 F CB 1.520 40.565 39.000 0.075 0.000 1.201 314 F HN 0.131 nan 8.300 nan 0.000 0.489 315 S N 0.443 116.357 115.700 0.357 0.000 2.693 315 S HA 0.829 5.299 4.470 0.000 0.000 0.276 315 S C -0.978 173.779 174.600 0.262 0.000 1.192 315 S CA -0.430 57.924 58.200 0.256 0.000 0.994 315 S CB 1.403 64.728 63.200 0.208 0.000 1.012 315 S HN 0.599 nan 8.310 nan 0.000 0.550 316 V N 2.098 122.163 119.914 0.251 0.000 3.216 316 V HA 0.648 4.769 4.120 0.000 0.000 0.273 316 V C -2.371 173.988 176.094 0.442 0.000 1.664 316 V CA -0.560 61.930 62.300 0.316 0.000 1.021 316 V CB 1.722 33.667 31.823 0.202 0.000 1.250 316 V HN 1.103 nan 8.190 nan 0.000 0.463 317 Y N 1.871 122.269 120.300 0.163 0.000 2.750 317 Y HA 1.025 5.575 4.550 0.000 0.000 0.335 317 Y C -0.341 175.758 175.900 0.332 0.000 1.252 317 Y CA -0.710 57.563 58.100 0.289 0.000 1.064 317 Y CB 0.923 39.531 38.460 0.247 0.000 1.321 317 Y HN 2.036 nan 8.280 nan 0.000 0.451 318 G N -0.705 108.270 108.800 0.291 0.000 2.351 318 G HA2 0.504 4.464 3.960 0.000 0.000 0.279 318 G HA3 0.504 4.464 3.960 0.000 0.000 0.279 318 G C -1.047 174.196 174.900 0.572 0.000 1.297 318 G CA -0.219 44.990 45.100 0.182 0.000 0.886 318 G HN 1.401 nan 8.290 nan 0.000 0.493 319 G N -0.601 108.485 108.800 0.476 0.000 2.389 319 G HA2 0.665 4.625 3.960 0.000 0.000 0.317 319 G HA3 0.665 4.625 3.960 0.000 0.000 0.317 319 G C -0.251 174.785 174.900 0.227 0.000 1.137 319 G CA -0.641 44.736 45.100 0.462 0.000 0.870 319 G HN 0.841 nan 8.290 nan 0.000 0.496 320 L N 1.084 122.284 121.223 -0.038 0.000 2.313 320 L HA 0.453 4.793 4.340 0.000 0.000 0.283 320 L C 0.404 177.216 176.870 -0.098 0.000 1.013 320 L CA -1.029 53.632 54.840 -0.299 0.000 0.816 320 L CB 1.840 43.613 42.059 -0.477 0.000 1.236 320 L HN 0.394 nan 8.230 nan 0.000 0.419 321 K N 4.846 125.208 120.400 -0.063 0.000 2.430 321 K HA 0.068 4.388 4.320 0.000 0.000 0.280 321 K C -2.083 174.499 176.600 -0.029 0.000 1.063 321 K CA -1.217 55.067 56.287 -0.006 0.000 1.071 321 K CB 0.370 32.878 32.500 0.014 0.000 0.899 321 K HN 0.332 nan 8.250 nan 0.000 0.473 322 P HA -0.141 nan 4.420 nan 0.000 0.264 322 P C -0.745 176.547 177.300 -0.013 0.000 1.183 322 P CA 0.370 63.465 63.100 -0.008 0.000 0.763 322 P CB 0.494 32.203 31.700 0.014 0.000 0.807 323 N N -1.531 117.155 118.700 -0.022 0.000 2.878 323 N HA -0.134 4.606 4.740 0.000 0.000 0.247 323 N C 0.096 175.590 175.510 -0.027 0.000 1.021 323 N CA 1.300 54.337 53.050 -0.021 0.000 0.873 323 N CB -1.983 36.498 38.487 -0.009 0.000 1.128 323 N HN 0.686 nan 8.380 nan 0.000 0.571 324 S N -0.303 115.372 115.700 -0.042 0.000 2.603 324 S HA 0.437 4.907 4.470 0.000 0.000 0.268 324 S C -1.287 173.282 174.600 -0.051 0.000 1.317 324 S CA -0.980 57.193 58.200 -0.045 0.000 1.012 324 S CB 1.839 64.999 63.200 -0.067 0.000 0.926 324 S HN -0.196 nan 8.310 nan 0.000 0.539 325 P HA -0.124 nan 4.420 nan 0.000 0.216 325 P C 1.459 178.727 177.300 -0.053 0.000 1.154 325 P CA 1.645 64.724 63.100 -0.035 0.000 0.865 325 P CB -0.134 31.554 31.700 -0.022 0.000 0.789 326 S N -0.816 114.836 115.700 -0.080 0.000 2.368 326 S HA -0.190 4.280 4.470 0.000 0.000 0.224 326 S C 1.798 176.318 174.600 -0.133 0.000 1.029 326 S CA 1.645 59.776 58.200 -0.116 0.000 0.988 326 S CB -1.224 61.861 63.200 -0.191 0.000 0.838 326 S HN 0.284 nan 8.310 nan 0.000 0.462 327 D N 1.159 121.474 120.400 -0.141 0.000 2.178 327 D HA -0.121 4.519 4.640 0.000 0.000 0.201 327 D C 2.134 178.387 176.300 -0.078 0.000 0.980 327 D CA 1.712 55.641 54.000 -0.118 0.000 0.842 327 D CB -0.164 40.577 40.800 -0.099 0.000 0.948 327 D HN 0.527 nan 8.370 nan 0.000 0.472 328 T N -2.058 112.458 114.554 -0.063 0.000 2.904 328 T HA -0.130 4.220 4.350 0.000 0.000 0.267 328 T C 2.112 176.784 174.700 -0.047 0.000 1.059 328 T CA 1.380 63.452 62.100 -0.047 0.000 1.137 328 T CB -0.764 68.083 68.868 -0.035 0.000 0.879 328 T HN 0.092 nan 8.240 nan 0.000 0.467 329 V N -0.725 119.159 119.914 -0.050 0.000 2.667 329 V HA 0.034 4.154 4.120 0.000 0.000 0.252 329 V C 2.332 178.393 176.094 -0.055 0.000 1.065 329 V CA 0.978 63.252 62.300 -0.045 0.000 1.083 329 V CB -0.805 30.996 31.823 -0.038 0.000 0.692 329 V HN 0.267 nan 8.190 nan 0.000 0.468 330 Q N 0.543 120.301 119.800 -0.071 0.000 2.398 330 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 330 Q C 0.890 176.826 176.000 -0.107 0.000 0.932 330 Q CA 0.321 56.067 55.803 -0.095 0.000 0.916 330 Q CB -0.136 28.543 28.738 -0.098 0.000 1.024 330 Q HN 0.756 nan 8.270 nan 0.000 0.504 331 E N 0.605 120.759 120.200 -0.076 0.000 2.341 331 E HA 0.187 4.537 4.350 0.000 0.000 0.256 331 E C 0.822 177.389 176.600 -0.056 0.000 1.125 331 E CA 1.079 57.441 56.400 -0.063 0.000 0.939 331 E CB -0.460 29.213 29.700 -0.044 0.000 0.991 331 E HN 0.388 nan 8.360 nan 0.000 0.458 332 G N 4.957 113.720 108.800 -0.063 0.000 2.493 332 G HA2 -0.262 3.698 3.960 0.000 0.000 0.206 332 G HA3 -0.262 3.698 3.960 0.000 0.000 0.206 332 G C -0.126 174.770 174.900 -0.007 0.000 1.109 332 G CA -0.054 45.026 45.100 -0.033 0.000 0.689 332 G HN 0.510 nan 8.290 nan 0.000 0.516 333 K N 1.399 121.767 120.400 -0.054 0.000 2.472 333 K HA 0.457 4.777 4.320 0.000 0.000 0.280 333 K C 0.099 176.607 176.600 -0.153 0.000 1.028 333 K CA 0.762 57.006 56.287 -0.072 0.000 1.045 333 K CB 0.234 32.665 32.500 -0.114 0.000 0.902 333 K HN 0.716 nan 8.250 nan 0.000 0.478 334 Y N -0.686 119.485 120.300 -0.216 0.000 2.876 334 Y HA 0.793 5.343 4.550 0.000 0.000 0.317 334 Y C -1.182 174.711 175.900 -0.012 0.000 1.369 334 Y CA -1.427 56.565 58.100 -0.181 0.000 1.101 334 Y CB 1.201 39.633 38.460 -0.048 0.000 1.346 334 Y HN 0.207 nan 8.280 nan 0.000 0.505 335 V N 1.333 121.149 119.914 -0.163 0.000 2.963 335 V HA 0.437 4.558 4.120 0.000 0.000 0.272 335 V C -1.987 174.041 176.094 -0.109 0.000 1.559 335 V CA -0.846 61.210 62.300 -0.407 0.000 0.959 335 V CB 1.876 33.516 31.823 -0.305 0.000 1.202 335 V HN 0.770 nan 8.190 nan 0.000 0.447 336 I N 7.179 127.596 120.570 -0.255 0.000 2.448 336 I HA 0.447 4.617 4.170 0.000 0.000 0.281 336 I C -1.297 174.696 176.117 -0.206 0.000 1.027 336 I CA -0.491 60.799 61.300 -0.017 0.000 1.111 336 I CB 1.518 39.606 38.000 0.147 0.000 1.236 336 I HN 0.510 nan 8.210 nan 0.000 0.452 337 Y N 5.444 125.798 120.300 0.090 0.000 2.308 337 Y HA 0.454 5.004 4.550 0.000 0.000 0.329 337 Y C 0.398 176.443 175.900 0.243 0.000 1.111 337 Y CA -0.471 57.578 58.100 -0.085 0.000 1.179 337 Y CB 1.110 39.177 38.460 -0.655 0.000 1.201 337 Y HN 0.387 nan 8.280 nan 0.000 0.483 338 K N 2.218 122.874 120.400 0.428 0.000 2.258 338 K HA 0.573 4.893 4.320 0.000 0.000 0.236 338 K C -0.372 176.533 176.600 0.509 0.000 1.008 338 K CA -1.327 55.230 56.287 0.450 0.000 0.869 338 K CB 1.145 33.789 32.500 0.240 0.000 1.171 338 K HN 0.365 nan 8.250 nan 0.000 0.447 339 R N 0.768 121.459 120.500 0.318 0.000 2.582 339 R HA 0.025 4.366 4.340 0.000 0.000 0.271 339 R C 1.054 177.482 176.300 0.213 0.000 1.078 339 R CA -0.051 56.181 56.100 0.221 0.000 1.127 339 R CB -0.114 30.251 30.300 0.108 0.000 1.038 339 R HN 0.696 nan 8.270 nan 0.000 0.500 340 Y N 2.098 122.466 120.300 0.114 0.000 2.053 340 Y HA -0.293 4.257 4.550 0.000 0.000 0.277 340 Y C 1.360 177.304 175.900 0.073 0.000 1.159 340 Y CA 2.359 60.513 58.100 0.091 0.000 1.125 340 Y CB -0.023 38.485 38.460 0.081 0.000 0.969 340 Y HN 0.555 nan 8.280 nan 0.000 0.492 341 N N -0.470 118.056 118.700 -0.290 0.000 2.220 341 N HA 0.065 4.805 4.740 0.000 0.000 0.195 341 N C -1.198 174.236 175.510 -0.128 0.000 1.123 341 N CA 0.182 53.008 53.050 -0.373 0.000 0.874 341 N CB 0.153 38.468 38.487 -0.287 0.000 0.995 341 N HN 0.239 nan 8.380 nan 0.000 0.498 342 D N -0.364 120.016 120.400 -0.033 0.000 2.396 342 D HA 0.200 4.840 4.640 0.000 0.000 0.225 342 D C -0.819 175.495 176.300 0.022 0.000 1.121 342 D CA 0.106 54.108 54.000 0.004 0.000 0.853 342 D CB 0.903 41.722 40.800 0.031 0.000 1.043 342 D HN -0.097 nan 8.370 nan 0.000 0.500 343 T N 2.508 117.067 114.554 0.009 0.000 2.739 343 T HA 0.047 4.397 4.350 0.000 0.000 0.298 343 T C 0.263 174.983 174.700 0.034 0.000 0.929 343 T CA -0.512 61.602 62.100 0.024 0.000 1.014 343 T CB 0.067 68.940 68.868 0.008 0.000 0.914 343 T HN 0.513 nan 8.240 nan 0.000 0.509 344 c N 7.996 126.627 118.600 0.051 0.000 2.409 344 c HA 0.074 4.645 4.570 0.000 0.000 0.399 344 c C -0.738 173.377 174.090 0.042 0.000 1.505 344 c CA -1.393 54.966 56.329 0.049 0.000 1.435 344 c CB -0.523 42.020 42.510 0.054 0.000 2.462 344 c HN 0.686 nan 8.230 nan 0.000 0.619 345 P HA -0.080 nan 4.420 nan 0.000 0.208 345 P C 0.035 177.353 177.300 0.031 0.000 1.189 345 P CA 1.185 64.300 63.100 0.024 0.000 0.931 345 P CB -0.191 31.517 31.700 0.014 0.000 0.783 346 D N 1.191 121.616 120.400 0.043 0.000 3.883 346 D HA -0.127 4.513 4.640 0.000 0.000 0.188 346 D C 0.338 176.687 176.300 0.081 0.000 1.056 346 D CA 0.940 54.979 54.000 0.065 0.000 0.706 346 D CB -0.166 40.794 40.800 0.265 0.000 1.163 346 D HN 0.171 nan 8.370 nan 0.000 0.585 347 E N 1.895 122.112 120.200 0.028 0.000 2.570 347 E HA -0.210 4.140 4.350 0.000 0.000 0.274 347 E C 1.077 177.725 176.600 0.080 0.000 1.073 347 E CA 0.236 56.660 56.400 0.040 0.000 1.005 347 E CB 0.380 30.087 29.700 0.011 0.000 1.008 347 E HN 0.493 nan 8.360 nan 0.000 0.460 348 Q N 1.438 121.267 119.800 0.049 0.000 2.096 348 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 348 Q C 1.206 177.225 176.000 0.033 0.000 0.982 348 Q CA 1.971 57.798 55.803 0.040 0.000 0.850 348 Q CB -0.037 28.717 28.738 0.027 0.000 0.901 348 Q HN 0.437 nan 8.270 nan 0.000 0.422 349 D N -1.301 119.122 120.400 0.039 0.000 2.144 349 D HA -0.153 4.487 4.640 0.000 0.000 0.199 349 D C 1.399 177.730 176.300 0.052 0.000 0.984 349 D CA 0.829 54.843 54.000 0.024 0.000 0.834 349 D CB -0.212 40.605 40.800 0.030 0.000 0.955 349 D HN 0.333 nan 8.370 nan 0.000 0.465 350 Y N 1.632 121.901 120.300 -0.051 0.000 2.133 350 Y HA -0.183 4.368 4.550 0.000 0.000 0.287 350 Y C 2.352 178.210 175.900 -0.069 0.000 1.134 350 Y CA 1.647 59.715 58.100 -0.053 0.000 1.133 350 Y CB -0.331 38.104 38.460 -0.041 0.000 0.987 350 Y HN 0.003 nan 8.280 nan 0.000 0.502 351 Q N -0.132 119.665 119.800 -0.004 0.000 2.030 351 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 351 Q C 2.346 178.251 176.000 -0.159 0.000 0.986 351 Q CA 2.268 58.007 55.803 -0.107 0.000 0.843 351 Q CB -0.369 28.355 28.738 -0.023 0.000 0.904 351 Q HN 0.525 nan 8.270 nan 0.000 0.420 352 I N 0.398 120.878 120.570 -0.150 0.000 2.052 352 I HA -0.369 3.802 4.170 0.000 0.000 0.235 352 I C 2.711 178.631 176.117 -0.330 0.000 1.046 352 I CA 1.543 62.655 61.300 -0.313 0.000 1.308 352 I CB -0.479 37.319 38.000 -0.336 0.000 1.031 352 I HN 0.224 nan 8.210 nan 0.000 0.395 353 R N 0.434 120.786 120.500 -0.246 0.000 2.113 353 R HA -0.247 4.094 4.340 0.000 0.000 0.244 353 R C 2.445 178.629 176.300 -0.193 0.000 1.142 353 R CA 1.930 57.910 56.100 -0.201 0.000 0.953 353 R CB -0.119 30.091 30.300 -0.149 0.000 0.860 353 R HN 0.253 nan 8.270 nan 0.000 0.438 354 M N -0.065 119.372 119.600 -0.271 0.000 2.082 354 M HA -0.180 4.300 4.480 0.000 0.000 0.258 354 M C 2.489 178.729 176.300 -0.100 0.000 1.071 354 M CA 2.030 57.175 55.300 -0.259 0.000 1.103 354 M CB -1.300 31.059 32.600 -0.402 0.000 1.307 354 M HN 0.348 nan 8.290 nan 0.000 0.409 355 A N 0.191 122.971 122.820 -0.067 0.000 1.883 355 A HA -0.191 4.129 4.320 0.000 0.000 0.217 355 A C 2.182 179.961 177.584 0.326 0.000 1.186 355 A CA 1.689 53.836 52.037 0.184 0.000 0.624 355 A CB -0.635 18.542 19.000 0.294 0.000 0.822 355 A HN 0.393 nan 8.150 nan 0.000 0.444 356 K N 0.297 120.759 120.400 0.102 0.000 2.228 356 K HA -0.173 4.147 4.320 0.000 0.000 0.205 356 K C 2.144 178.837 176.600 0.155 0.000 1.045 356 K CA 1.800 58.125 56.287 0.064 0.000 0.931 356 K CB -0.382 32.046 32.500 -0.121 0.000 0.727 356 K HN 0.730 nan 8.250 nan 0.000 0.458 357 S N -0.520 115.263 115.700 0.139 0.000 2.502 357 S HA -0.018 4.452 4.470 0.000 0.000 0.215 357 S C 1.683 176.394 174.600 0.185 0.000 1.009 357 S CA 0.458 58.737 58.200 0.131 0.000 0.908 357 S CB 0.128 63.349 63.200 0.036 0.000 0.801 357 S HN 0.224 nan 8.310 nan 0.000 0.505 358 S N 0.259 116.091 115.700 0.221 0.000 2.584 358 S HA 0.001 4.471 4.470 0.000 0.000 0.240 358 S C 0.832 175.446 174.600 0.024 0.000 0.975 358 S CA 0.225 58.507 58.200 0.137 0.000 0.949 358 S CB -0.915 62.412 63.200 0.212 0.000 0.761 358 S HN 0.642 nan 8.310 nan 0.000 0.536 359 Y N 1.023 121.389 120.300 0.110 0.000 2.449 359 Y HA 0.434 4.984 4.550 0.000 0.000 0.254 359 Y C 0.902 176.852 175.900 0.083 0.000 1.140 359 Y CA -0.265 57.896 58.100 0.102 0.000 1.272 359 Y CB 0.385 38.900 38.460 0.092 0.000 1.114 359 Y HN 0.233 nan 8.280 nan 0.000 0.525 360 K N 1.111 121.628 120.400 0.196 0.000 3.146 360 K HA 0.219 4.539 4.320 0.000 0.000 0.168 360 K C -2.902 173.745 176.600 0.078 0.000 1.075 360 K CA -1.555 54.809 56.287 0.128 0.000 0.843 360 K CB 0.955 33.519 32.500 0.106 0.000 1.002 360 K HN -0.080 nan 8.250 nan 0.000 0.597 361 P HA -0.054 nan 4.420 nan 0.000 0.268 361 P C 0.799 178.079 177.300 -0.033 0.000 1.208 361 P CA 0.244 63.347 63.100 0.005 0.000 0.777 361 P CB 1.021 32.710 31.700 -0.018 0.000 0.875 362 G N 1.853 110.622 108.800 -0.051 0.000 2.470 362 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 362 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 362 G C 1.687 176.507 174.900 -0.132 0.000 1.121 362 G CA 0.375 45.438 45.100 -0.062 0.000 0.766 362 G HN 0.553 nan 8.290 nan 0.000 0.553 363 R N -0.548 119.801 120.500 -0.252 0.000 2.103 363 R HA -0.098 4.243 4.340 0.000 0.000 0.242 363 R C 0.770 176.703 176.300 -0.612 0.000 1.142 363 R CA 1.342 57.140 56.100 -0.503 0.000 0.960 363 R CB -0.283 29.556 30.300 -0.769 0.000 0.858 363 R HN 0.347 nan 8.270 nan 0.000 0.439 364 F N -0.010 119.857 119.950 -0.138 0.000 2.850 364 F HA 0.389 4.916 4.527 0.000 0.000 0.306 364 F C 0.555 176.308 175.800 -0.078 0.000 1.162 364 F CA -0.296 57.596 58.000 -0.181 0.000 1.327 364 F CB 0.930 39.622 39.000 -0.513 0.000 0.953 364 F HN 0.207 nan 8.300 nan 0.000 0.507 365 G N 0.504 109.337 108.800 0.055 0.000 2.374 365 G HA2 0.029 3.989 3.960 0.000 0.000 0.289 365 G HA3 0.029 3.989 3.960 0.000 0.000 0.289 365 G C 1.253 176.191 174.900 0.063 0.000 1.004 365 G CA 0.337 45.471 45.100 0.056 0.000 1.292 365 G HN 1.210 nan 8.290 nan 0.000 0.502 366 G N -0.305 108.523 108.800 0.046 0.000 2.230 366 G HA2 -0.390 3.570 3.960 0.000 0.000 0.270 366 G HA3 -0.390 3.570 3.960 0.000 0.000 0.270 366 G C 0.871 175.816 174.900 0.075 0.000 0.987 366 G CA 1.345 46.477 45.100 0.054 0.000 0.664 366 G HN 1.007 nan 8.290 nan 0.000 0.539 367 K N 0.269 120.726 120.400 0.095 0.000 2.485 367 K HA 0.109 4.429 4.320 0.000 0.000 0.277 367 K C 0.858 177.525 176.600 0.111 0.000 0.990 367 K CA -0.314 56.038 56.287 0.107 0.000 0.994 367 K CB 0.524 33.109 32.500 0.142 0.000 0.906 367 K HN 0.436 nan 8.250 nan 0.000 0.488 368 R N 3.016 123.574 120.500 0.096 0.000 2.309 368 R HA 0.085 4.425 4.340 0.000 0.000 0.331 368 R C -0.456 175.929 176.300 0.142 0.000 1.116 368 R CA -0.168 55.997 56.100 0.108 0.000 0.970 368 R CB -0.337 29.990 30.300 0.045 0.000 1.024 368 R HN 0.333 nan 8.270 nan 0.000 0.472 369 I N 4.362 125.052 120.570 0.200 0.000 2.294 369 I HA 0.111 4.281 4.170 0.000 0.000 0.295 369 I C 0.103 176.387 176.117 0.277 0.000 1.098 369 I CA 0.214 61.678 61.300 0.273 0.000 1.277 369 I CB 0.999 39.177 38.000 0.297 0.000 1.434 369 I HN 0.571 nan 8.210 nan 0.000 0.498 370 Q N 4.872 124.831 119.800 0.264 0.000 2.245 370 Q HA 0.440 4.780 4.340 0.000 0.000 0.256 370 Q C -0.371 175.864 176.000 0.392 0.000 0.942 370 Q CA -0.622 55.328 55.803 0.246 0.000 0.896 370 Q CB 1.309 30.061 28.738 0.024 0.000 1.272 370 Q HN 0.506 nan 8.270 nan 0.000 0.442 371 Q N 1.743 121.723 119.800 0.299 0.000 2.500 371 Q HA 0.738 5.078 4.340 0.000 0.000 0.215 371 Q C -1.540 174.666 176.000 0.344 0.000 1.062 371 Q CA 0.528 56.494 55.803 0.271 0.000 0.996 371 Q CB 0.987 29.778 28.738 0.090 0.000 1.239 371 Q HN 0.759 nan 8.270 nan 0.000 0.578 372 A N 1.110 124.100 122.820 0.282 0.000 2.571 372 A HA 0.550 4.870 4.320 0.000 0.000 0.296 372 A C -1.763 175.933 177.584 0.186 0.000 1.005 372 A CA -0.675 51.524 52.037 0.270 0.000 0.682 372 A CB 0.615 19.869 19.000 0.423 0.000 1.292 372 A HN 0.551 nan 8.150 nan 0.000 0.420 373 I N 1.644 122.305 120.570 0.152 0.000 2.478 373 I HA 0.454 4.624 4.170 0.000 0.000 0.287 373 I C -0.877 175.321 176.117 0.135 0.000 1.042 373 I CA -0.728 60.673 61.300 0.168 0.000 1.067 373 I CB 1.791 39.907 38.000 0.192 0.000 1.233 373 I HN 0.662 nan 8.210 nan 0.000 0.431 374 L N 6.789 128.091 121.223 0.133 0.000 2.334 374 L HA 0.726 5.066 4.340 0.000 0.000 0.275 374 L C -0.020 176.830 176.870 -0.034 0.000 1.036 374 L CA 0.320 55.184 54.840 0.039 0.000 0.807 374 L CB 1.750 43.855 42.059 0.076 0.000 1.231 374 L HN 0.707 nan 8.230 nan 0.000 0.438 375 S N 4.612 120.154 115.700 -0.265 0.000 2.568 375 S HA 0.880 5.350 4.470 0.000 0.000 0.293 375 S C -0.680 173.647 174.600 -0.454 0.000 1.089 375 S CA -0.744 57.055 58.200 -0.668 0.000 0.945 375 S CB 1.362 63.686 63.200 -1.460 0.000 1.077 375 S HN 0.605 nan 8.310 nan 0.000 0.485 376 I N 0.899 121.194 120.570 -0.458 0.000 2.752 376 I HA 0.407 4.577 4.170 0.000 0.000 0.295 376 I C -0.531 175.442 176.117 -0.240 0.000 1.219 376 I CA -0.803 60.314 61.300 -0.304 0.000 1.030 376 I CB 2.496 40.294 38.000 -0.338 0.000 1.259 376 I HN 0.708 nan 8.210 nan 0.000 0.423 377 K N 4.374 124.686 120.400 -0.147 0.000 2.368 377 K HA 0.309 4.629 4.320 0.000 0.000 0.282 377 K C -0.909 175.712 176.600 0.035 0.000 1.035 377 K CA -0.244 56.012 56.287 -0.052 0.000 0.973 377 K CB 0.994 33.477 32.500 -0.029 0.000 0.957 377 K HN 0.400 nan 8.250 nan 0.000 0.474 378 V N 5.301 125.295 119.914 0.133 0.000 2.356 378 V HA 0.113 4.233 4.120 0.000 0.000 0.258 378 V C -0.124 176.049 176.094 0.132 0.000 1.065 378 V CA 0.103 62.518 62.300 0.191 0.000 0.935 378 V CB 0.140 32.181 31.823 0.362 0.000 1.061 378 V HN 0.965 nan 8.190 nan 0.000 0.484 379 S N 2.175 117.932 115.700 0.093 0.000 2.688 379 S HA 0.295 4.765 4.470 0.000 0.000 0.275 379 S C 0.786 175.400 174.600 0.024 0.000 1.175 379 S CA -0.008 58.224 58.200 0.053 0.000 0.818 379 S CB 1.501 64.727 63.200 0.042 0.000 1.157 379 S HN 0.612 nan 8.310 nan 0.000 0.482 380 T N -0.304 114.250 114.554 0.000 0.000 3.139 380 T HA 0.149 4.499 4.350 0.000 0.000 0.267 380 T C 0.380 175.051 174.700 -0.048 0.000 1.164 380 T CA 0.500 62.580 62.100 -0.032 0.000 1.075 380 T CB -0.656 68.191 68.868 -0.035 0.000 0.904 380 T HN 0.484 nan 8.240 nan 0.000 0.540 381 S N 1.399 117.087 115.700 -0.020 0.000 2.669 381 S HA 0.519 4.989 4.470 0.000 0.000 0.315 381 S C -0.121 174.490 174.600 0.019 0.000 1.106 381 S CA -0.849 57.337 58.200 -0.022 0.000 1.107 381 S CB 0.737 63.930 63.200 -0.012 0.000 0.990 381 S HN 0.335 nan 8.310 nan 0.000 0.471 382 L N 2.277 123.492 121.223 -0.015 0.000 2.453 382 L HA 0.412 4.752 4.340 0.000 0.000 0.272 382 L C 1.358 178.344 176.870 0.192 0.000 1.182 382 L CA 0.280 55.146 54.840 0.042 0.000 0.858 382 L CB 0.038 41.940 42.059 -0.262 0.000 1.120 382 L HN 0.953 nan 8.230 nan 0.000 0.474 383 G N 1.678 110.782 108.800 0.506 0.000 2.182 383 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 383 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 383 G C 0.004 174.931 174.900 0.046 0.000 1.042 383 G CA 0.102 45.310 45.100 0.180 0.000 0.775 383 G HN 0.712 nan 8.290 nan 0.000 0.501 384 E N 0.251 120.471 120.200 0.034 0.000 2.174 384 E HA 0.459 4.809 4.350 0.000 0.000 0.282 384 E C 0.573 177.151 176.600 -0.037 0.000 0.992 384 E CA -0.134 56.265 56.400 -0.002 0.000 0.803 384 E CB 0.431 30.136 29.700 0.009 0.000 1.090 384 E HN 0.208 nan 8.360 nan 0.000 0.396 385 D N 3.146 123.521 120.400 -0.042 0.000 2.746 385 D HA -0.114 4.526 4.640 0.000 0.000 0.236 385 D C -2.325 173.917 176.300 -0.097 0.000 1.129 385 D CA 0.323 54.287 54.000 -0.060 0.000 0.691 385 D CB -0.294 40.473 40.800 -0.056 0.000 1.077 385 D HN 0.339 nan 8.370 nan 0.000 0.432 386 P HA 0.227 nan 4.420 nan 0.000 0.270 386 P C -0.387 176.837 177.300 -0.127 0.000 1.227 386 P CA -0.302 62.725 63.100 -0.122 0.000 0.788 386 P CB 1.059 32.710 31.700 -0.082 0.000 0.926 387 V N 1.376 121.197 119.914 -0.155 0.000 2.809 387 V HA 0.119 4.239 4.120 0.000 0.000 0.290 387 V C -0.400 175.609 176.094 -0.140 0.000 1.305 387 V CA -0.600 61.618 62.300 -0.138 0.000 0.939 387 V CB 1.933 33.677 31.823 -0.131 0.000 1.081 387 V HN 0.433 nan 8.190 nan 0.000 0.439 388 L N 4.333 125.470 121.223 -0.144 0.000 2.375 388 L HA 0.890 5.230 4.340 0.000 0.000 0.268 388 L C 0.207 177.058 176.870 -0.031 0.000 1.058 388 L CA 0.706 55.461 54.840 -0.142 0.000 0.803 388 L CB 2.054 43.932 42.059 -0.302 0.000 1.212 388 L HN 0.733 nan 8.230 nan 0.000 0.451 389 T N 3.351 117.923 114.554 0.029 0.000 3.089 389 T HA 0.335 4.685 4.350 0.000 0.000 0.340 389 T C -0.931 173.826 174.700 0.093 0.000 1.008 389 T CA -0.326 61.816 62.100 0.071 0.000 1.096 389 T CB 0.664 69.601 68.868 0.115 0.000 1.024 389 T HN 0.302 nan 8.240 nan 0.000 0.477 390 V N 6.616 126.587 119.914 0.095 0.000 2.299 390 V HA 0.251 4.371 4.120 0.000 0.000 0.255 390 V C -1.369 174.767 176.094 0.071 0.000 1.100 390 V CA -1.659 60.713 62.300 0.121 0.000 0.938 390 V CB -0.489 31.410 31.823 0.127 0.000 1.139 390 V HN 0.632 nan 8.190 nan 0.000 0.490 391 P HA 0.145 nan 4.420 nan 0.000 0.271 391 P C -2.672 174.648 177.300 0.034 0.000 1.233 391 P CA -0.946 62.175 63.100 0.035 0.000 0.795 391 P CB -0.016 31.699 31.700 0.025 0.000 0.936 392 P HA 0.166 nan 4.420 nan 0.000 0.297 392 P C 0.168 177.485 177.300 0.027 0.000 1.319 392 P CA -0.467 62.637 63.100 0.006 0.000 0.810 392 P CB 0.512 32.205 31.700 -0.012 0.000 0.947 393 N N 1.283 119.989 118.700 0.009 0.000 2.503 393 N HA -0.123 4.617 4.740 0.000 0.000 0.189 393 N C 1.672 177.187 175.510 0.009 0.000 1.048 393 N CA 1.520 54.599 53.050 0.048 0.000 0.905 393 N CB -0.766 37.584 38.487 -0.228 0.000 0.951 393 N HN 0.553 nan 8.380 nan 0.000 0.446 394 T N -3.370 111.151 114.554 -0.056 0.000 3.007 394 T HA -0.023 4.327 4.350 0.000 0.000 0.270 394 T C 1.693 176.355 174.700 -0.064 0.000 1.107 394 T CA 1.073 63.096 62.100 -0.128 0.000 1.118 394 T CB -0.117 68.682 68.868 -0.116 0.000 0.889 394 T HN 0.049 nan 8.240 nan 0.000 0.506 395 V N 1.112 121.063 119.914 0.061 0.000 3.090 395 V HA 0.243 4.363 4.120 0.000 0.000 0.237 395 V C 1.275 177.620 176.094 0.418 0.000 1.209 395 V CA 1.039 63.451 62.300 0.187 0.000 1.209 395 V CB 0.393 32.298 31.823 0.136 0.000 0.971 395 V HN 0.774 nan 8.190 nan 0.000 0.477 396 T N -0.884 113.872 114.554 0.337 0.000 2.770 396 T HA 0.517 4.867 4.350 0.000 0.000 0.281 396 T C -0.198 174.743 174.700 0.402 0.000 0.981 396 T CA -0.158 62.156 62.100 0.357 0.000 0.955 396 T CB 1.664 70.582 68.868 0.083 0.000 1.060 396 T HN 0.218 nan 8.240 nan 0.000 0.531 397 L N -0.266 121.121 121.223 0.273 0.000 2.422 397 L HA 0.592 4.932 4.340 0.000 0.000 0.263 397 L C 0.452 177.278 176.870 -0.073 0.000 1.110 397 L CA -1.530 53.381 54.840 0.118 0.000 1.065 397 L CB 1.151 43.245 42.059 0.059 0.000 1.701 397 L HN 0.953 nan 8.230 nan 0.000 0.548 398 M N 0.635 120.025 119.600 -0.350 0.000 2.260 398 M HA 0.256 4.736 4.480 0.000 0.000 0.348 398 M C 0.445 176.729 176.300 -0.028 0.000 1.342 398 M CA 0.299 55.440 55.300 -0.264 0.000 1.040 398 M CB 0.159 32.611 32.600 -0.247 0.000 1.810 398 M HN 0.600 nan 8.290 nan 0.000 0.453 399 G N 3.725 112.597 108.800 0.120 0.000 2.391 399 G HA2 0.444 4.404 3.960 0.000 0.000 0.234 399 G HA3 0.444 4.404 3.960 0.000 0.000 0.234 399 G C -0.609 174.405 174.900 0.190 0.000 1.284 399 G CA 0.081 45.311 45.100 0.216 0.000 0.873 399 G HN 1.158 nan 8.290 nan 0.000 0.549 400 A N 1.683 124.475 122.820 -0.047 0.000 2.438 400 A HA 0.633 4.953 4.320 0.000 0.000 0.301 400 A C -0.417 176.566 177.584 -1.002 0.000 1.101 400 A CA -0.800 50.924 52.037 -0.522 0.000 0.621 400 A CB 0.380 19.226 19.000 -0.256 0.000 1.350 400 A HN 0.675 nan 8.150 nan 0.000 0.496 401 E N -0.314 119.298 120.200 -0.980 0.000 2.413 401 E HA 0.407 4.757 4.350 0.000 0.000 0.263 401 E C 0.349 176.783 176.600 -0.276 0.000 1.015 401 E CA 0.836 56.916 56.400 -0.533 0.000 0.916 401 E CB 0.776 30.369 29.700 -0.178 0.000 0.947 401 E HN 0.998 nan 8.360 nan 0.000 0.440 402 G N 1.525 110.294 108.800 -0.052 0.000 2.684 402 G HA2 0.513 4.473 3.960 0.000 0.000 0.290 402 G HA3 0.513 4.473 3.960 0.000 0.000 0.290 402 G C -1.501 173.567 174.900 0.280 0.000 1.425 402 G CA -0.813 44.285 45.100 -0.004 0.000 0.822 402 G HN 0.416 nan 8.290 nan 0.000 0.482 403 R N -0.154 120.554 120.500 0.346 0.000 2.744 403 R HA 0.585 4.925 4.340 0.000 0.000 0.279 403 R C -1.134 175.327 176.300 0.269 0.000 0.977 403 R CA -0.851 55.467 56.100 0.363 0.000 0.906 403 R CB 1.536 32.115 30.300 0.465 0.000 1.197 403 R HN 0.311 nan 8.270 nan 0.000 0.463 404 I N 5.950 126.653 120.570 0.222 0.000 2.306 404 I HA 0.240 4.410 4.170 0.000 0.000 0.288 404 I C -0.308 175.919 176.117 0.182 0.000 1.036 404 I CA -0.522 60.883 61.300 0.176 0.000 1.221 404 I CB 0.617 38.695 38.000 0.130 0.000 1.385 404 I HN 0.509 nan 8.210 nan 0.000 0.472 405 L N 5.879 127.238 121.223 0.226 0.000 2.375 405 L HA 0.608 4.948 4.340 0.000 0.000 0.268 405 L C 0.451 177.502 176.870 0.301 0.000 1.058 405 L CA -0.082 54.902 54.840 0.240 0.000 0.803 405 L CB 1.388 43.563 42.059 0.193 0.000 1.212 405 L HN 0.440 nan 8.230 nan 0.000 0.451 406 T N 1.083 115.805 114.554 0.279 0.000 3.186 406 T HA 0.470 4.820 4.350 0.000 0.000 0.320 406 T C -1.043 173.787 174.700 0.217 0.000 0.955 406 T CA -0.384 61.916 62.100 0.333 0.000 1.030 406 T CB 1.158 70.219 68.868 0.321 0.000 1.013 406 T HN 0.181 nan 8.240 nan 0.000 0.454 407 V N 3.186 123.221 119.914 0.201 0.000 2.407 407 V HA 0.782 4.902 4.120 0.000 0.000 0.291 407 V C 1.135 177.246 176.094 0.029 0.000 1.018 407 V CA 0.268 62.643 62.300 0.125 0.000 0.842 407 V CB 0.669 32.570 31.823 0.131 0.000 0.996 407 V HN 1.188 nan 8.190 nan 0.000 0.426 408 G N 5.275 114.055 108.800 -0.033 0.000 2.602 408 G HA2 -0.367 3.593 3.960 0.000 0.000 0.310 408 G HA3 -0.367 3.593 3.960 0.000 0.000 0.310 408 G C 1.024 175.843 174.900 -0.135 0.000 1.183 408 G CA 1.199 46.225 45.100 -0.124 0.000 0.979 408 G HN 1.397 nan 8.290 nan 0.000 0.545 409 T N -1.950 112.475 114.554 -0.215 0.000 3.040 409 T HA 0.564 4.914 4.350 0.000 0.000 0.250 409 T C 1.110 175.544 174.700 -0.444 0.000 1.058 409 T CA 1.241 63.182 62.100 -0.264 0.000 0.988 409 T CB 0.210 68.948 68.868 -0.217 0.000 0.993 409 T HN 0.777 nan 8.240 nan 0.000 0.519 410 S N 1.504 117.008 115.700 -0.327 0.000 2.632 410 S HA 0.513 4.983 4.470 0.000 0.000 0.271 410 S C -0.733 173.540 174.600 -0.544 0.000 1.260 410 S CA -0.676 57.284 58.200 -0.400 0.000 1.010 410 S CB 0.430 63.597 63.200 -0.054 0.000 0.965 410 S HN 0.477 nan 8.310 nan 0.000 0.534 411 H N 0.394 119.236 119.070 -0.380 0.000 2.690 411 H HA 0.578 5.134 4.556 0.000 0.000 0.368 411 H C -1.320 173.692 175.328 -0.526 0.000 1.150 411 H CA -0.690 55.209 56.048 -0.248 0.000 1.174 411 H CB 1.112 30.744 29.762 -0.217 0.000 1.684 411 H HN 0.488 nan 8.280 nan 0.000 0.538 412 F N 1.345 121.393 119.950 0.162 0.000 2.581 412 F HA 0.215 4.743 4.527 0.000 0.000 0.311 412 F C -0.558 175.327 175.800 0.141 0.000 1.113 412 F CA -1.023 57.064 58.000 0.146 0.000 0.935 412 F CB 1.984 41.039 39.000 0.093 0.000 1.232 412 F HN 0.204 nan 8.300 nan 0.000 0.445 413 L N 4.391 125.809 121.223 0.325 0.000 2.265 413 L HA 0.485 4.825 4.340 0.000 0.000 0.289 413 L C -1.266 175.752 176.870 0.246 0.000 1.033 413 L CA -0.654 54.313 54.840 0.212 0.000 0.814 413 L CB 0.366 42.466 42.059 0.069 0.000 1.203 413 L HN 0.553 nan 8.230 nan 0.000 0.423 414 Y N 4.491 124.840 120.300 0.083 0.000 2.299 414 Y HA 0.534 5.084 4.550 0.000 0.000 0.326 414 Y C -0.508 175.353 175.900 -0.064 0.000 1.164 414 Y CA -0.253 57.848 58.100 0.002 0.000 1.234 414 Y CB 0.894 39.306 38.460 -0.081 0.000 1.219 414 Y HN 0.809 nan 8.280 nan 0.000 0.497 415 Q N 6.629 125.871 119.800 -0.931 0.000 2.304 415 Q HA 0.328 4.669 4.340 0.000 0.000 0.270 415 Q C -1.008 174.342 176.000 -1.085 0.000 1.035 415 Q CA -1.016 54.273 55.803 -0.856 0.000 0.781 415 Q CB 1.331 29.816 28.738 -0.421 0.000 1.261 415 Q HN 0.916 nan 8.270 nan 0.000 0.444 416 R N 1.763 121.714 120.500 -0.915 0.000 2.679 416 R HA 0.170 4.510 4.340 0.000 0.000 0.268 416 R C 0.225 176.371 176.300 -0.256 0.000 1.044 416 R CA 0.674 56.456 56.100 -0.530 0.000 1.105 416 R CB 0.391 30.511 30.300 -0.299 0.000 0.989 416 R HN 0.785 nan 8.270 nan 0.000 0.447 417 G N 1.848 110.583 108.800 -0.109 0.000 3.458 417 G HA2 0.040 4.000 3.960 0.000 0.000 0.256 417 G HA3 0.040 4.000 3.960 0.000 0.000 0.256 417 G C 0.313 175.204 174.900 -0.016 0.000 0.938 417 G CA -0.444 44.636 45.100 -0.032 0.000 1.890 417 G HN 0.646 nan 8.290 nan 0.000 0.639 418 S N -0.030 115.648 115.700 -0.037 0.000 2.522 418 S HA 0.070 4.540 4.470 0.000 0.000 0.227 418 S C 1.781 176.384 174.600 0.005 0.000 0.986 418 S CA 0.098 58.302 58.200 0.006 0.000 0.929 418 S CB 0.280 63.495 63.200 0.024 0.000 0.769 418 S HN 0.456 nan 8.310 nan 0.000 0.529 419 S N -0.096 115.581 115.700 -0.039 0.000 2.496 419 S HA 0.363 4.833 4.470 0.000 0.000 0.260 419 S C 1.186 175.791 174.600 0.007 0.000 1.122 419 S CA -0.410 57.763 58.200 -0.045 0.000 1.019 419 S CB -0.107 62.985 63.200 -0.179 0.000 1.226 419 S HN 0.480 nan 8.310 nan 0.000 0.502 420 Y N 0.299 120.641 120.300 0.070 0.000 2.263 420 Y HA 0.323 4.873 4.550 0.000 0.000 0.292 420 Y C 0.626 176.600 175.900 0.123 0.000 1.130 420 Y CA -0.032 58.119 58.100 0.085 0.000 1.179 420 Y CB -0.709 37.802 38.460 0.084 0.000 0.998 420 Y HN 0.303 nan 8.280 nan 0.000 0.532 421 F N 1.926 121.619 119.950 -0.429 0.000 2.578 421 F HA 0.139 4.666 4.527 0.000 0.000 0.381 421 F C 1.719 177.503 175.800 -0.026 0.000 1.069 421 F CA 0.327 58.248 58.000 -0.132 0.000 1.231 421 F CB 1.204 40.060 39.000 -0.239 0.000 1.086 421 F HN 0.179 nan 8.300 nan 0.000 0.564 422 S N 5.041 120.460 115.700 -0.468 0.000 2.460 422 S HA 0.286 4.756 4.470 0.000 0.000 0.226 422 S C -2.052 172.430 174.600 -0.197 0.000 1.057 422 S CA -0.127 57.934 58.200 -0.232 0.000 0.948 422 S CB -0.512 62.597 63.200 -0.151 0.000 0.822 422 S HN 0.405 nan 8.310 nan 0.000 0.512 423 P HA 0.176 nan 4.420 nan 0.000 0.266 423 P C -0.934 176.458 177.300 0.152 0.000 1.195 423 P CA 0.197 63.269 63.100 -0.047 0.000 0.768 423 P CB 0.413 32.091 31.700 -0.036 0.000 0.838 424 A N 3.901 126.757 122.820 0.059 0.000 2.540 424 A HA 0.184 4.504 4.320 0.000 0.000 0.239 424 A C 0.035 177.692 177.584 0.122 0.000 1.061 424 A CA 0.413 52.371 52.037 -0.131 0.000 0.758 424 A CB -0.651 17.790 19.000 -0.933 0.000 0.991 424 A HN 0.508 nan 8.150 nan 0.000 0.502 425 L N 1.275 122.581 121.223 0.138 0.000 2.298 425 L HA 0.738 5.078 4.340 0.000 0.000 0.268 425 L C -0.417 176.593 176.870 0.233 0.000 1.010 425 L CA -0.757 54.165 54.840 0.137 0.000 0.812 425 L CB 1.513 43.618 42.059 0.077 0.000 1.331 425 L HN 0.635 nan 8.230 nan 0.000 0.450 426 L N 1.102 122.459 121.223 0.222 0.000 2.845 426 L HA 0.257 4.597 4.340 0.000 0.000 0.253 426 L C -1.691 175.409 176.870 0.384 0.000 0.959 426 L CA -0.420 54.641 54.840 0.368 0.000 1.001 426 L CB 1.418 43.684 42.059 0.345 0.000 1.374 426 L HN 0.350 nan 8.230 nan 0.000 0.469 427 Y N 3.204 123.611 120.300 0.178 0.000 2.477 427 Y HA 0.342 4.892 4.550 0.000 0.000 0.349 427 Y C -2.005 173.998 175.900 0.172 0.000 0.977 427 Y CA -2.748 55.424 58.100 0.120 0.000 1.214 427 Y CB 0.403 38.883 38.460 0.033 0.000 1.124 427 Y HN 0.286 nan 8.280 nan 0.000 0.521 428 P HA -0.018 nan 4.420 nan 0.000 0.265 428 P C -0.337 177.041 177.300 0.131 0.000 1.187 428 P CA 0.224 63.377 63.100 0.090 0.000 0.766 428 P CB 0.533 32.289 31.700 0.094 0.000 0.820 429 M N 2.713 122.310 119.600 -0.006 0.000 2.464 429 M HA 0.541 5.021 4.480 0.000 0.000 0.308 429 M C -1.085 175.224 176.300 0.015 0.000 1.127 429 M CA -0.165 55.151 55.300 0.026 0.000 0.913 429 M CB 1.994 34.588 32.600 -0.010 0.000 1.689 429 M HN 0.346 nan 8.290 nan 0.000 0.445 430 T N 1.159 115.718 114.554 0.009 0.000 2.906 430 T HA 0.766 5.116 4.350 0.000 0.000 0.295 430 T C -1.282 173.339 174.700 -0.132 0.000 1.061 430 T CA -0.868 61.229 62.100 -0.005 0.000 1.000 430 T CB 1.881 70.797 68.868 0.080 0.000 1.103 430 T HN 0.666 nan 8.240 nan 0.000 0.486 431 V N 1.388 121.193 119.914 -0.182 0.000 2.841 431 V HA 0.902 5.022 4.120 0.000 0.000 0.310 431 V C -1.228 174.797 176.094 -0.115 0.000 1.090 431 V CA -0.165 61.966 62.300 -0.281 0.000 0.930 431 V CB 2.040 33.438 31.823 -0.708 0.000 1.014 431 V HN 1.559 nan 8.190 nan 0.000 0.425 432 S N 5.019 120.701 115.700 -0.030 0.000 2.537 432 S HA 0.618 5.089 4.470 0.000 0.000 0.270 432 S C -0.137 174.512 174.600 0.082 0.000 1.142 432 S CA -0.179 58.036 58.200 0.024 0.000 0.870 432 S CB 1.874 65.085 63.200 0.019 0.000 1.112 432 S HN 1.187 nan 8.310 nan 0.000 0.466 433 N N 1.839 120.588 118.700 0.082 0.000 1.742 433 N HA -0.224 4.516 4.740 0.000 0.000 0.162 433 N C 0.056 175.661 175.510 0.158 0.000 0.678 433 N CA 1.918 55.023 53.050 0.092 0.000 1.210 433 N CB -1.117 37.412 38.487 0.070 0.000 1.358 433 N HN 0.868 nan 8.380 nan 0.000 0.440 434 K N 0.764 121.269 120.400 0.175 0.000 2.553 434 K HA 0.193 4.513 4.320 0.000 0.000 0.205 434 K C -0.399 176.376 176.600 0.292 0.000 1.168 434 K CA 0.255 56.648 56.287 0.176 0.000 1.043 434 K CB 1.529 34.016 32.500 -0.020 0.000 0.967 434 K HN 0.603 nan 8.250 nan 0.000 0.585 435 T N -1.381 113.372 114.554 0.333 0.000 2.949 435 T HA 0.830 5.180 4.350 0.000 0.000 0.287 435 T C -0.160 174.697 174.700 0.262 0.000 1.034 435 T CA -0.941 61.338 62.100 0.299 0.000 1.018 435 T CB 2.250 71.198 68.868 0.132 0.000 1.135 435 T HN 0.051 nan 8.240 nan 0.000 0.532 436 A N 0.401 123.326 122.820 0.175 0.000 2.435 436 A HA 0.848 5.168 4.320 0.000 0.000 0.296 436 A C -0.412 177.162 177.584 -0.017 0.000 1.147 436 A CA -0.923 51.112 52.037 -0.003 0.000 0.775 436 A CB 1.545 20.511 19.000 -0.056 0.000 1.340 436 A HN 0.845 nan 8.150 nan 0.000 0.427 437 T N 1.426 115.938 114.554 -0.069 0.000 2.881 437 T HA 0.517 4.867 4.350 0.000 0.000 0.291 437 T C -0.363 174.197 174.700 -0.234 0.000 0.990 437 T CA -0.191 61.828 62.100 -0.135 0.000 0.976 437 T CB 0.552 69.342 68.868 -0.130 0.000 0.970 437 T HN 0.479 nan 8.240 nan 0.000 0.438 438 L N 3.207 124.291 121.223 -0.231 0.000 2.448 438 L HA 0.650 4.990 4.340 0.000 0.000 0.258 438 L C 0.325 176.927 176.870 -0.446 0.000 1.104 438 L CA -0.971 53.779 54.840 -0.150 0.000 0.800 438 L CB 0.741 42.829 42.059 0.048 0.000 1.241 438 L HN 0.588 nan 8.230 nan 0.000 0.472 439 H N -1.245 117.893 119.070 0.114 0.000 2.990 439 H HA 0.197 4.753 4.556 0.000 0.000 0.343 439 H C -0.852 174.456 175.328 -0.033 0.000 1.270 439 H CA -0.872 55.197 56.048 0.034 0.000 1.118 439 H CB 1.741 31.493 29.762 -0.017 0.000 1.861 439 H HN 0.428 nan 8.280 nan 0.000 0.544 440 S N 4.110 119.846 115.700 0.059 0.000 2.673 440 S HA -0.001 4.469 4.470 0.000 0.000 0.308 440 S C -2.048 172.365 174.600 -0.311 0.000 1.246 440 S CA -0.605 57.531 58.200 -0.107 0.000 1.077 440 S CB -0.269 62.893 63.200 -0.063 0.000 0.814 440 S HN 0.306 nan 8.310 nan 0.000 0.503 441 P HA 0.117 nan 4.420 nan 0.000 0.271 441 P C -0.837 176.188 177.300 -0.458 0.000 1.218 441 P CA -0.275 62.427 63.100 -0.662 0.000 0.780 441 P CB 0.381 31.306 31.700 -1.292 0.000 0.901 442 Y N 1.127 121.285 120.300 -0.236 0.000 2.346 442 Y HA 0.349 4.899 4.550 0.000 0.000 0.330 442 Y C 1.497 177.172 175.900 -0.374 0.000 1.178 442 Y CA 0.901 58.844 58.100 -0.262 0.000 1.331 442 Y CB 0.877 39.271 38.460 -0.110 0.000 1.253 442 Y HN 0.391 nan 8.280 nan 0.000 0.529 443 T N -0.027 114.259 114.554 -0.446 0.000 2.916 443 T HA 0.737 5.087 4.350 0.000 0.000 0.305 443 T C -1.365 172.933 174.700 -0.671 0.000 1.119 443 T CA -0.927 60.971 62.100 -0.336 0.000 1.008 443 T CB 1.054 69.906 68.868 -0.027 0.000 1.129 443 T HN 0.236 nan 8.240 nan 0.000 0.480 444 F N 1.745 121.754 119.950 0.099 0.000 2.553 444 F HA 0.501 5.028 4.527 0.000 0.000 0.335 444 F C 1.073 176.964 175.800 0.151 0.000 1.148 444 F CA -1.281 56.791 58.000 0.121 0.000 0.963 444 F CB 1.441 40.518 39.000 0.129 0.000 1.217 444 F HN 0.550 nan 8.300 nan 0.000 0.441 445 N N 1.720 120.572 118.700 0.255 0.000 2.309 445 N HA -0.092 4.649 4.740 0.000 0.000 0.182 445 N C 1.942 177.597 175.510 0.241 0.000 1.018 445 N CA 1.321 54.498 53.050 0.211 0.000 0.876 445 N CB 0.187 38.797 38.487 0.204 0.000 0.972 445 N HN 0.729 nan 8.380 nan 0.000 0.434 446 A N -0.641 122.376 122.820 0.329 0.000 2.014 446 A HA -0.013 4.307 4.320 0.000 0.000 0.218 446 A C 0.719 178.566 177.584 0.437 0.000 1.163 446 A CA 0.409 52.659 52.037 0.356 0.000 0.652 446 A CB -0.477 18.749 19.000 0.376 0.000 0.808 446 A HN 0.299 nan 8.150 nan 0.000 0.449 447 F N 2.907 122.986 119.950 0.216 0.000 2.659 447 F HA 0.246 4.773 4.527 0.000 0.000 0.360 447 F C 1.169 176.925 175.800 -0.073 0.000 1.218 447 F CA -0.352 57.535 58.000 -0.188 0.000 1.317 447 F CB -0.701 37.880 39.000 -0.699 0.000 1.697 447 F HN 0.188 nan 8.300 nan 0.000 0.637 448 T N 1.420 116.116 114.554 0.237 0.000 2.824 448 T HA 0.639 4.989 4.350 0.000 0.000 0.277 448 T C 0.038 174.842 174.700 0.173 0.000 0.975 448 T CA -0.952 61.243 62.100 0.160 0.000 0.966 448 T CB 1.819 70.741 68.868 0.090 0.000 1.054 448 T HN 0.472 nan 8.240 nan 0.000 0.533 449 R N 0.112 120.685 120.500 0.121 0.000 2.808 449 R HA 0.547 4.887 4.340 0.000 0.000 0.272 449 R C -3.395 172.958 176.300 0.089 0.000 0.995 449 R CA -2.320 53.853 56.100 0.122 0.000 0.917 449 R CB 0.733 31.112 30.300 0.132 0.000 1.217 449 R HN 0.501 nan 8.270 nan 0.000 0.471 450 P HA 0.381 nan 4.420 nan 0.000 0.274 450 P C -0.455 176.890 177.300 0.074 0.000 1.231 450 P CA 0.034 63.179 63.100 0.075 0.000 0.790 450 P CB 1.163 32.910 31.700 0.078 0.000 0.951 451 G N 0.161 108.998 108.800 0.062 0.000 2.616 451 G HA2 0.416 4.376 3.960 0.000 0.000 0.294 451 G HA3 0.416 4.376 3.960 0.000 0.000 0.294 451 G C -0.916 174.014 174.900 0.049 0.000 1.489 451 G CA -0.534 44.601 45.100 0.059 0.000 0.836 451 G HN 0.598 nan 8.290 nan 0.000 0.527 452 S N 0.658 116.385 115.700 0.045 0.000 2.564 452 S HA 0.546 5.017 4.470 0.000 0.000 0.278 452 S C 0.679 175.302 174.600 0.038 0.000 1.333 452 S CA -0.563 57.659 58.200 0.037 0.000 1.048 452 S CB 0.567 63.785 63.200 0.029 0.000 0.900 452 S HN 0.585 nan 8.310 nan 0.000 0.505 453 I N 3.497 124.088 120.570 0.035 0.000 2.872 453 I HA 0.100 4.270 4.170 0.000 0.000 0.291 453 I C -0.751 175.387 176.117 0.035 0.000 1.216 453 I CA -1.340 59.981 61.300 0.036 0.000 1.424 453 I CB 0.407 38.425 38.000 0.031 0.000 1.351 453 I HN 0.667 nan 8.210 nan 0.000 0.592 454 P HA 0.058 nan 4.420 nan 0.000 0.253 454 P C 0.078 177.415 177.300 0.062 0.000 1.281 454 P CA 0.275 63.404 63.100 0.048 0.000 0.792 454 P CB -0.179 31.550 31.700 0.048 0.000 1.193 455 c N 1.756 120.395 118.600 0.066 0.000 2.352 455 c HA 0.168 4.738 4.570 0.000 0.000 0.321 455 c C 1.512 175.639 174.090 0.061 0.000 1.407 455 c CA -0.719 55.659 56.329 0.082 0.000 1.783 455 c CB -1.388 41.179 42.510 0.096 0.000 2.698 455 c HN 0.389 nan 8.230 nan 0.000 0.555 456 Q N 1.417 121.247 119.800 0.051 0.000 2.631 456 Q HA 0.198 4.539 4.340 0.000 0.000 0.184 456 Q C 1.459 177.482 176.000 0.039 0.000 1.157 456 Q CA 0.744 56.573 55.803 0.044 0.000 1.241 456 Q CB 0.009 28.770 28.738 0.040 0.000 1.343 456 Q HN 0.279 nan 8.270 nan 0.000 0.671 457 A N 0.234 123.076 122.820 0.038 0.000 2.014 457 A HA -0.094 4.226 4.320 0.000 0.000 0.218 457 A C 1.928 179.525 177.584 0.021 0.000 1.163 457 A CA 1.518 53.576 52.037 0.034 0.000 0.652 457 A CB -0.475 18.552 19.000 0.045 0.000 0.808 457 A HN 0.751 nan 8.150 nan 0.000 0.449 458 S N -0.574 115.141 115.700 0.025 0.000 2.556 458 S HA 0.558 5.028 4.470 0.000 0.000 0.216 458 S C 0.859 175.471 174.600 0.019 0.000 0.970 458 S CA 0.176 58.390 58.200 0.022 0.000 0.912 458 S CB -0.461 62.758 63.200 0.031 0.000 0.790 458 S HN 0.821 nan 8.310 nan 0.000 0.504 459 A N 2.880 125.714 122.820 0.024 0.000 2.584 459 A HA 0.250 4.570 4.320 0.000 0.000 0.239 459 A C 1.346 178.957 177.584 0.044 0.000 1.043 459 A CA 0.125 52.189 52.037 0.046 0.000 0.756 459 A CB 0.023 19.069 19.000 0.075 0.000 0.963 459 A HN 0.745 nan 8.150 nan 0.000 0.511 460 R N 0.707 121.246 120.500 0.065 0.000 2.517 460 R HA 0.240 4.580 4.340 0.000 0.000 0.265 460 R C -0.304 176.054 176.300 0.096 0.000 0.921 460 R CA 0.043 56.193 56.100 0.083 0.000 1.054 460 R CB -0.172 30.165 30.300 0.062 0.000 1.340 460 R HN 0.498 nan 8.270 nan 0.000 0.551 461 c N 3.030 121.663 118.600 0.054 0.000 2.355 461 c HA 0.531 5.101 4.570 0.000 0.000 0.332 461 c C -2.422 171.548 174.090 -0.200 0.000 1.255 461 c CA -1.796 54.519 56.329 -0.022 0.000 1.792 461 c CB 1.736 44.254 42.510 0.014 0.000 2.300 461 c HN 0.247 nan 8.230 nan 0.000 0.515 462 P HA 0.160 nan 4.420 nan 0.000 0.263 462 P C -0.584 176.373 177.300 -0.571 0.000 1.195 462 P CA 0.764 63.177 63.100 -1.145 0.000 0.762 462 P CB 0.255 31.474 31.700 -0.802 0.000 0.799 463 N N 0.453 118.918 118.700 -0.391 0.000 2.902 463 N HA 0.448 5.188 4.740 0.000 0.000 0.268 463 N C -1.092 174.446 175.510 0.047 0.000 1.450 463 N CA -0.734 52.252 53.050 -0.106 0.000 0.819 463 N CB 1.285 39.764 38.487 -0.013 0.000 1.540 463 N HN 0.086 nan 8.380 nan 0.000 0.545 464 S N 0.738 116.456 115.700 0.031 0.000 2.252 464 S HA 0.427 4.897 4.470 0.000 0.000 0.180 464 S C -0.473 174.152 174.600 0.041 0.000 1.534 464 S CA -0.651 57.582 58.200 0.055 0.000 1.141 464 S CB -1.185 62.031 63.200 0.026 0.000 1.122 464 S HN 0.556 nan 8.310 nan 0.000 0.475 465 c N 1.121 119.759 118.600 0.063 0.000 2.711 465 c HA 0.967 5.537 4.570 0.000 0.000 0.410 465 c C -0.163 173.938 174.090 0.018 0.000 1.553 465 c CA -0.831 55.518 56.329 0.033 0.000 1.759 465 c CB 0.660 43.202 42.510 0.052 0.000 2.077 465 c HN 0.379 nan 8.230 nan 0.000 0.483 466 V N 0.854 120.768 119.914 -0.000 0.000 2.925 466 V HA 0.509 4.629 4.120 0.000 0.000 0.252 466 V C 0.007 176.108 176.094 0.012 0.000 0.913 466 V CA 0.691 62.992 62.300 0.000 0.000 0.933 466 V CB 0.432 32.220 31.823 -0.058 0.000 1.039 466 V HN 1.299 nan 8.190 nan 0.000 0.507 467 T N 2.051 116.629 114.554 0.040 0.000 2.567 467 T HA 0.813 5.163 4.350 0.000 0.000 0.200 467 T C 0.667 175.414 174.700 0.079 0.000 0.771 467 T CA 1.237 63.370 62.100 0.055 0.000 1.389 467 T CB 0.907 69.803 68.868 0.047 0.000 1.847 467 T HN 1.997 nan 8.240 nan 0.000 0.433 468 G N 0.331 109.180 108.800 0.082 0.000 2.598 468 G HA2 0.083 4.043 3.960 0.000 0.000 0.244 468 G HA3 0.083 4.043 3.960 0.000 0.000 0.244 468 G C -0.236 174.756 174.900 0.153 0.000 1.302 468 G CA 0.154 45.314 45.100 0.100 0.000 0.903 468 G HN 1.748 nan 8.290 nan 0.000 0.575 469 V N -1.413 118.613 119.914 0.187 0.000 3.177 469 V HA 0.544 4.664 4.120 0.000 0.000 0.287 469 V C -1.141 175.130 176.094 0.294 0.000 1.465 469 V CA -0.312 62.183 62.300 0.325 0.000 1.020 469 V CB 1.710 33.717 31.823 0.306 0.000 1.152 469 V HN 1.859 nan 8.190 nan 0.000 0.448 470 Y N 4.243 124.616 120.300 0.122 0.000 2.496 470 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 470 Y C 0.600 176.555 175.900 0.092 0.000 1.080 470 Y CA 0.934 58.982 58.100 -0.087 0.000 1.355 470 Y CB 0.840 38.850 38.460 -0.750 0.000 1.193 470 Y HN 0.758 nan 8.280 nan 0.000 0.523 471 T N 3.289 117.842 114.554 -0.002 0.000 3.233 471 T HA 0.175 4.525 4.350 0.000 0.000 0.324 471 T C -1.236 173.199 174.700 -0.442 0.000 0.992 471 T CA -1.051 61.057 62.100 0.014 0.000 1.414 471 T CB -0.332 68.665 68.868 0.214 0.000 0.935 471 T HN 0.617 nan 8.240 nan 0.000 0.544 472 D N 2.001 121.852 120.400 -0.914 0.000 2.372 472 D HA 0.375 5.015 4.640 0.000 0.000 0.243 472 D C -2.488 173.330 176.300 -0.803 0.000 1.121 472 D CA -1.924 51.135 54.000 -1.568 0.000 0.898 472 D CB 0.904 40.803 40.800 -1.503 0.000 1.202 472 D HN 0.251 nan 8.370 nan 0.000 0.428 473 P HA 0.211 nan 4.420 nan 0.000 0.298 473 P C -1.595 175.509 177.300 -0.326 0.000 1.314 473 P CA -0.712 62.024 63.100 -0.607 0.000 0.854 473 P CB 0.685 31.842 31.700 -0.905 0.000 1.019 474 Y N 4.916 125.079 120.300 -0.228 0.000 2.331 474 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 474 Y C -2.290 173.502 175.900 -0.179 0.000 0.992 474 Y CA -2.562 55.467 58.100 -0.118 0.000 1.121 474 Y CB 1.466 39.979 38.460 0.089 0.000 1.184 474 Y HN 0.275 nan 8.280 nan 0.000 0.469 475 P HA -0.017 nan 4.420 nan 0.000 0.262 475 P C -0.296 176.909 177.300 -0.159 0.000 1.199 475 P CA 0.449 63.195 63.100 -0.590 0.000 0.763 475 P CB 1.006 32.203 31.700 -0.837 0.000 0.790 476 L N 4.590 125.746 121.223 -0.111 0.000 2.806 476 L HA 0.420 4.760 4.340 0.000 0.000 0.242 476 L C -0.053 176.858 176.870 0.068 0.000 1.068 476 L CA 0.909 55.798 54.840 0.083 0.000 0.923 476 L CB 0.433 42.527 42.059 0.057 0.000 1.364 476 L HN 0.160 nan 8.230 nan 0.000 0.511 477 I N -0.092 120.418 120.570 -0.100 0.000 2.498 477 I HA 0.398 4.568 4.170 0.000 0.000 0.290 477 I C -1.058 174.991 176.117 -0.113 0.000 1.032 477 I CA -0.570 60.708 61.300 -0.037 0.000 1.073 477 I CB 1.747 39.646 38.000 -0.169 0.000 1.251 477 I HN -0.157 nan 8.210 nan 0.000 0.426 478 F N 3.642 123.524 119.950 -0.114 0.000 2.746 478 F HA 0.610 5.137 4.527 0.000 0.000 0.378 478 F C -0.411 175.349 175.800 -0.068 0.000 1.165 478 F CA -0.997 56.960 58.000 -0.072 0.000 1.089 478 F CB 0.721 39.753 39.000 0.055 0.000 1.439 478 F HN 0.159 nan 8.300 nan 0.000 0.516 479 Y N -0.268 120.219 120.300 0.312 0.000 2.602 479 Y HA 0.466 5.016 4.550 0.000 0.000 0.330 479 Y C 1.433 177.414 175.900 0.136 0.000 1.114 479 Y CA -1.118 57.086 58.100 0.174 0.000 1.182 479 Y CB 1.213 39.746 38.460 0.122 0.000 1.305 479 Y HN 0.333 nan 8.280 nan 0.000 0.502 480 R N 0.685 121.328 120.500 0.238 0.000 2.193 480 R HA -0.138 4.202 4.340 0.000 0.000 0.229 480 R C 1.045 177.226 176.300 -0.199 0.000 1.110 480 R CA 1.320 57.446 56.100 0.043 0.000 0.988 480 R CB -0.144 30.165 30.300 0.015 0.000 0.871 480 R HN 0.647 nan 8.270 nan 0.000 0.458 481 N N 0.193 118.849 118.700 -0.074 0.000 2.434 481 N HA -0.131 4.610 4.740 0.000 0.000 0.196 481 N C -0.472 175.011 175.510 -0.046 0.000 1.183 481 N CA 0.484 53.438 53.050 -0.160 0.000 0.849 481 N CB -0.140 38.306 38.487 -0.069 0.000 0.992 481 N HN 0.220 nan 8.380 nan 0.000 0.460 482 H N -2.337 116.869 119.070 0.227 0.000 3.047 482 H HA -0.142 4.414 4.556 0.000 0.000 0.263 482 H C -0.575 174.999 175.328 0.410 0.000 1.168 482 H CA 1.140 57.354 56.048 0.277 0.000 1.152 482 H CB -2.669 27.177 29.762 0.140 0.000 1.278 482 H HN 0.258 nan 8.280 nan 0.000 0.339 483 T N 1.509 116.356 114.554 0.489 0.000 2.889 483 T HA 0.392 4.742 4.350 0.000 0.000 0.291 483 T C 1.066 175.929 174.700 0.272 0.000 0.995 483 T CA -0.687 61.681 62.100 0.446 0.000 1.092 483 T CB 1.511 70.656 68.868 0.461 0.000 0.954 483 T HN 0.173 nan 8.240 nan 0.000 0.506 484 L N 3.384 124.613 121.223 0.009 0.000 2.476 484 L HA 0.343 4.683 4.340 0.000 0.000 0.264 484 L C 1.120 177.790 176.870 -0.334 0.000 1.224 484 L CA 0.735 55.210 54.840 -0.609 0.000 0.821 484 L CB 0.285 41.630 42.059 -1.190 0.000 1.101 484 L HN 0.709 nan 8.230 nan 0.000 0.488 485 R N 0.963 121.219 120.500 -0.406 0.000 3.709 485 R HA 0.294 4.634 4.340 0.000 0.000 0.111 485 R C -0.129 176.155 176.300 -0.027 0.000 0.726 485 R CA 0.125 56.099 56.100 -0.210 0.000 1.576 485 R CB 0.160 30.236 30.300 -0.374 0.000 1.644 485 R HN 0.738 nan 8.270 nan 0.000 0.456 486 G N 1.436 110.161 108.800 -0.125 0.000 2.481 486 G HA2 0.573 4.533 3.960 0.000 0.000 0.315 486 G HA3 0.573 4.533 3.960 0.000 0.000 0.315 486 G C -0.741 174.072 174.900 -0.144 0.000 1.231 486 G CA -0.360 44.728 45.100 -0.020 0.000 0.968 486 G HN 0.031 nan 8.290 nan 0.000 0.482 487 V N -1.240 118.592 119.914 -0.136 0.000 3.130 487 V HA 0.881 5.001 4.120 0.000 0.000 0.310 487 V C -1.181 174.974 176.094 0.101 0.000 1.158 487 V CA -1.256 60.924 62.300 -0.199 0.000 1.029 487 V CB 1.750 33.167 31.823 -0.677 0.000 1.057 487 V HN 0.793 nan 8.190 nan 0.000 0.436 488 F N 0.582 120.561 119.950 0.048 0.000 2.598 488 F HA 1.034 5.561 4.527 0.000 0.000 0.327 488 F C 0.275 176.188 175.800 0.188 0.000 1.057 488 F CA 0.523 58.622 58.000 0.164 0.000 0.957 488 F CB 2.050 41.114 39.000 0.107 0.000 1.278 488 F HN 1.279 nan 8.300 nan 0.000 0.484 489 G N 0.909 108.984 108.800 -1.208 0.000 2.320 489 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 489 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 489 G C -1.910 172.593 174.900 -0.662 0.000 1.344 489 G CA -0.784 43.970 45.100 -0.576 0.000 0.851 489 G HN 0.651 nan 8.290 nan 0.000 0.567 490 T N 1.863 116.281 114.554 -0.228 0.000 2.892 490 T HA 0.520 4.870 4.350 0.000 0.000 0.311 490 T C 0.689 175.322 174.700 -0.111 0.000 1.033 490 T CA -0.341 61.659 62.100 -0.167 0.000 0.991 490 T CB 0.614 69.478 68.868 -0.007 0.000 0.981 490 T HN 0.768 nan 8.240 nan 0.000 0.457 491 M N 2.514 121.918 119.600 -0.327 0.000 2.114 491 M HA 0.691 5.171 4.480 0.000 0.000 0.280 491 M C -1.281 174.993 176.300 -0.043 0.000 1.209 491 M CA -0.410 54.745 55.300 -0.242 0.000 1.044 491 M CB 0.476 32.774 32.600 -0.503 0.000 1.404 491 M HN 0.271 nan 8.290 nan 0.000 0.499 492 L N 1.614 122.848 121.223 0.018 0.000 2.388 492 L HA 0.370 4.710 4.340 0.000 0.000 0.267 492 L C -1.196 175.699 176.870 0.043 0.000 0.995 492 L CA -0.487 54.382 54.840 0.048 0.000 0.864 492 L CB 1.263 43.371 42.059 0.081 0.000 1.216 492 L HN 0.597 nan 8.230 nan 0.000 0.430 493 D N 2.542 122.961 120.400 0.033 0.000 2.363 493 D HA 0.341 4.982 4.640 0.000 0.000 0.263 493 D C 0.092 176.417 176.300 0.041 0.000 1.258 493 D CA 0.699 54.720 54.000 0.034 0.000 0.907 493 D CB 1.017 41.833 40.800 0.027 0.000 1.107 493 D HN 0.399 nan 8.370 nan 0.000 0.495 494 S N 2.231 117.958 115.700 0.044 0.000 2.740 494 S HA -0.023 4.447 4.470 0.000 0.000 0.320 494 S C 0.794 175.421 174.600 0.047 0.000 0.781 494 S CA -0.670 57.557 58.200 0.044 0.000 0.746 494 S CB 0.462 63.691 63.200 0.048 0.000 0.982 494 S HN 0.214 nan 8.310 nan 0.000 0.525 495 E N 3.028 123.253 120.200 0.041 0.000 2.065 495 E HA -0.207 4.143 4.350 0.000 0.000 0.201 495 E C 1.387 178.013 176.600 0.044 0.000 1.016 495 E CA 2.096 58.521 56.400 0.041 0.000 0.818 495 E CB 0.025 29.746 29.700 0.035 0.000 0.749 495 E HN 0.820 nan 8.360 nan 0.000 0.453 496 Q N -1.424 118.401 119.800 0.042 0.000 2.471 496 Q HA 0.302 4.642 4.340 0.000 0.000 0.259 496 Q C 0.275 176.304 176.000 0.048 0.000 0.850 496 Q CA 0.178 56.008 55.803 0.044 0.000 0.981 496 Q CB 0.970 29.730 28.738 0.037 0.000 1.180 496 Q HN 0.078 nan 8.270 nan 0.000 0.571 497 A N 1.127 123.975 122.820 0.046 0.000 2.286 497 A HA 0.403 4.723 4.320 0.000 0.000 0.286 497 A C -0.381 177.240 177.584 0.062 0.000 1.097 497 A CA -0.324 51.743 52.037 0.050 0.000 0.821 497 A CB 0.405 19.431 19.000 0.042 0.000 1.076 497 A HN 0.167 nan 8.150 nan 0.000 0.490 498 R N 1.078 121.620 120.500 0.071 0.000 2.608 498 R HA 0.424 4.764 4.340 0.000 0.000 0.277 498 R C -0.904 175.447 176.300 0.085 0.000 1.341 498 R CA 0.241 56.393 56.100 0.087 0.000 1.199 498 R CB -0.398 29.963 30.300 0.101 0.000 1.156 498 R HN 0.576 nan 8.270 nan 0.000 0.558 499 L N 0.686 121.953 121.223 0.073 0.000 2.301 499 L HA 0.373 4.713 4.340 0.000 0.000 0.249 499 L C -0.223 176.685 176.870 0.063 0.000 1.069 499 L CA -1.397 53.483 54.840 0.066 0.000 0.865 499 L CB 1.308 43.398 42.059 0.051 0.000 1.467 499 L HN 0.530 nan 8.230 nan 0.000 0.419 500 N N 0.325 119.060 118.700 0.058 0.000 2.620 500 N HA -0.133 4.607 4.740 0.000 0.000 0.293 500 N C -2.572 172.975 175.510 0.062 0.000 1.178 500 N CA 0.097 53.181 53.050 0.057 0.000 0.750 500 N CB -1.249 37.266 38.487 0.046 0.000 0.949 500 N HN 0.306 nan 8.380 nan 0.000 0.555 501 P HA 0.249 nan 4.420 nan 0.000 0.268 501 P C -0.608 176.743 177.300 0.085 0.000 1.208 501 P CA 0.162 63.309 63.100 0.079 0.000 0.777 501 P CB 0.722 32.474 31.700 0.086 0.000 0.875 502 A N 1.244 124.103 122.820 0.065 0.000 2.456 502 A HA 0.551 4.871 4.320 0.000 0.000 0.288 502 A C -0.791 176.806 177.584 0.022 0.000 1.042 502 A CA -0.339 51.727 52.037 0.048 0.000 0.738 502 A CB 0.900 19.902 19.000 0.004 0.000 1.266 502 A HN 0.303 nan 8.150 nan 0.000 0.407 503 S N 0.644 116.387 115.700 0.072 0.000 2.451 503 S HA 0.906 5.376 4.470 0.000 0.000 0.301 503 S C 0.070 174.673 174.600 0.005 0.000 1.116 503 S CA 0.182 58.418 58.200 0.059 0.000 1.093 503 S CB 1.459 64.839 63.200 0.299 0.000 1.017 503 S HN 2.014 nan 8.310 nan 0.000 0.482 504 A N 2.242 125.026 122.820 -0.059 0.000 2.544 504 A HA 0.659 4.979 4.320 0.000 0.000 0.291 504 A C -1.439 176.076 177.584 -0.115 0.000 1.055 504 A CA -0.666 51.278 52.037 -0.154 0.000 0.651 504 A CB 0.498 19.191 19.000 -0.512 0.000 1.296 504 A HN 0.555 nan 8.150 nan 0.000 0.431 505 V N 0.700 120.536 119.914 -0.129 0.000 2.509 505 V HA 0.649 4.769 4.120 0.000 0.000 0.284 505 V C -0.966 175.009 176.094 -0.199 0.000 1.047 505 V CA 0.083 62.414 62.300 0.052 0.000 0.952 505 V CB 0.646 32.555 31.823 0.144 0.000 0.988 505 V HN 0.599 nan 8.190 nan 0.000 0.469 506 F N 2.647 122.601 119.950 0.007 0.000 2.551 506 F HA 0.620 5.147 4.527 0.000 0.000 0.316 506 F C -0.047 175.852 175.800 0.165 0.000 1.089 506 F CA -1.268 56.762 58.000 0.049 0.000 0.915 506 F CB 1.753 40.769 39.000 0.027 0.000 1.186 506 F HN 0.639 nan 8.300 nan 0.000 0.456 507 D N -1.279 119.385 120.400 0.440 0.000 2.467 507 D HA 0.289 4.929 4.640 0.000 0.000 0.245 507 D C 0.878 177.430 176.300 0.421 0.000 1.038 507 D CA -0.623 53.617 54.000 0.400 0.000 1.038 507 D CB 0.875 41.775 40.800 0.167 0.000 1.278 507 D HN 0.383 nan 8.370 nan 0.000 0.564 508 S N -0.929 114.821 115.700 0.084 0.000 2.444 508 S HA -0.279 4.191 4.470 0.000 0.000 0.244 508 S C 1.506 176.033 174.600 -0.122 0.000 1.025 508 S CA 2.180 60.275 58.200 -0.174 0.000 0.995 508 S CB -1.191 61.874 63.200 -0.224 0.000 0.781 508 S HN 0.810 nan 8.310 nan 0.000 0.496 509 T N -1.256 113.232 114.554 -0.109 0.000 3.272 509 T HA 0.293 4.643 4.350 0.000 0.000 0.247 509 T C 1.096 175.811 174.700 0.024 0.000 0.990 509 T CA 0.366 62.349 62.100 -0.195 0.000 1.213 509 T CB -0.485 68.085 68.868 -0.496 0.000 1.124 509 T HN 0.555 nan 8.240 nan 0.000 0.401 510 S N 0.792 116.514 115.700 0.036 0.000 2.694 510 S HA 0.701 5.171 4.470 0.000 0.000 0.278 510 S C -0.193 174.429 174.600 0.036 0.000 1.152 510 S CA -0.960 57.268 58.200 0.047 0.000 1.010 510 S CB 1.353 64.559 63.200 0.009 0.000 1.104 510 S HN 0.740 nan 8.310 nan 0.000 0.547 511 R N -0.151 120.303 120.500 -0.076 0.000 2.725 511 R HA 0.509 4.849 4.340 0.000 0.000 0.277 511 R C -0.261 175.896 176.300 -0.238 0.000 0.987 511 R CA -0.451 55.470 56.100 -0.299 0.000 0.901 511 R CB 1.957 32.019 30.300 -0.397 0.000 1.207 511 R HN 0.974 nan 8.270 nan 0.000 0.463 512 S N 2.408 117.936 115.700 -0.286 0.000 2.641 512 S HA 0.265 4.735 4.470 0.000 0.000 0.261 512 S C 0.240 174.760 174.600 -0.133 0.000 1.257 512 S CA -0.800 57.313 58.200 -0.145 0.000 0.983 512 S CB 0.674 63.849 63.200 -0.042 0.000 0.990 512 S HN 0.712 nan 8.310 nan 0.000 0.572 513 R N 0.391 120.844 120.500 -0.079 0.000 2.698 513 R HA 0.247 4.587 4.340 0.000 0.000 0.266 513 R C 0.072 176.360 176.300 -0.020 0.000 1.026 513 R CA -0.029 56.034 56.100 -0.062 0.000 1.102 513 R CB -0.202 30.053 30.300 -0.075 0.000 0.978 513 R HN 0.756 nan 8.270 nan 0.000 0.436 514 I N -0.781 119.763 120.570 -0.043 0.000 2.863 514 I HA 0.511 4.681 4.170 0.000 0.000 0.311 514 I C -0.773 175.318 176.117 -0.044 0.000 1.026 514 I CA -0.858 60.411 61.300 -0.051 0.000 1.077 514 I CB 2.467 40.423 38.000 -0.073 0.000 1.262 514 I HN 0.363 nan 8.210 nan 0.000 0.461 515 T N 2.619 117.124 114.554 -0.082 0.000 2.829 515 T HA 0.524 4.874 4.350 0.000 0.000 0.280 515 T C -0.442 174.216 174.700 -0.070 0.000 0.999 515 T CA -0.596 61.390 62.100 -0.191 0.000 0.983 515 T CB 1.308 69.883 68.868 -0.488 0.000 0.968 515 T HN 0.539 nan 8.240 nan 0.000 0.446 516 R N 1.982 122.492 120.500 0.016 0.000 2.514 516 R HA 0.486 4.826 4.340 0.000 0.000 0.301 516 R C 1.041 177.557 176.300 0.360 0.000 0.962 516 R CA -0.643 55.557 56.100 0.167 0.000 0.882 516 R CB 1.472 31.828 30.300 0.093 0.000 1.143 516 R HN 0.371 nan 8.270 nan 0.000 0.452 517 V N 0.835 120.962 119.914 0.355 0.000 2.295 517 V HA -0.146 3.974 4.120 0.000 0.000 0.246 517 V C 0.747 176.938 176.094 0.162 0.000 1.049 517 V CA 1.715 64.161 62.300 0.243 0.000 1.024 517 V CB 0.016 31.888 31.823 0.082 0.000 0.648 517 V HN 0.755 nan 8.190 nan 0.000 0.447 518 S N -1.779 113.995 115.700 0.123 0.000 2.546 518 S HA 0.294 4.764 4.470 0.000 0.000 0.272 518 S C 0.690 175.332 174.600 0.070 0.000 1.140 518 S CA 0.005 58.256 58.200 0.085 0.000 0.920 518 S CB 2.033 65.268 63.200 0.059 0.000 1.083 518 S HN 0.399 nan 8.310 nan 0.000 0.476 519 S N 2.339 118.074 115.700 0.057 0.000 2.607 519 S HA 0.186 4.657 4.470 0.000 0.000 0.224 519 S C 0.637 175.258 174.600 0.034 0.000 0.969 519 S CA -0.087 58.139 58.200 0.043 0.000 0.927 519 S CB -0.240 62.980 63.200 0.035 0.000 0.772 519 S HN 0.515 nan 8.310 nan 0.000 0.533 520 S N 1.675 117.396 115.700 0.035 0.000 2.690 520 S HA 0.547 5.017 4.470 0.000 0.000 0.291 520 S C 0.016 174.634 174.600 0.030 0.000 1.138 520 S CA -0.672 57.545 58.200 0.028 0.000 1.013 520 S CB 1.493 64.707 63.200 0.023 0.000 1.053 520 S HN 0.427 nan 8.310 nan 0.000 0.539 521 S N 1.148 116.863 115.700 0.025 0.000 2.558 521 S HA 0.253 4.723 4.470 0.000 0.000 0.291 521 S C -0.506 174.111 174.600 0.028 0.000 1.306 521 S CA 0.157 58.373 58.200 0.026 0.000 1.056 521 S CB -0.362 62.850 63.200 0.020 0.000 0.836 521 S HN 0.658 nan 8.310 nan 0.000 0.504 522 T N 4.852 119.428 114.554 0.036 0.000 3.032 522 T HA 0.282 4.632 4.350 0.000 0.000 0.312 522 T C -0.882 173.850 174.700 0.053 0.000 1.078 522 T CA -0.797 61.327 62.100 0.040 0.000 1.028 522 T CB 1.338 70.234 68.868 0.047 0.000 1.091 522 T HN 0.708 nan 8.240 nan 0.000 0.457 523 K N 2.171 122.600 120.400 0.048 0.000 2.339 523 K HA 0.659 4.979 4.320 0.000 0.000 0.286 523 K C -0.507 176.186 176.600 0.156 0.000 1.050 523 K CA -0.233 56.100 56.287 0.076 0.000 0.956 523 K CB 0.248 32.757 32.500 0.015 0.000 0.990 523 K HN 0.769 nan 8.250 nan 0.000 0.475 524 A N 2.949 125.885 122.820 0.194 0.000 2.583 524 A HA 0.854 5.174 4.320 0.000 0.000 0.289 524 A C -1.426 176.253 177.584 0.158 0.000 1.151 524 A CA -0.300 51.863 52.037 0.211 0.000 0.695 524 A CB 1.569 20.643 19.000 0.124 0.000 1.290 524 A HN 0.820 nan 8.150 nan 0.000 0.419 525 A N -0.889 121.943 122.820 0.021 0.000 4.106 525 A HA 0.735 5.055 4.320 0.000 0.000 0.175 525 A C -1.180 176.442 177.584 0.063 0.000 0.668 525 A CA -0.417 51.564 52.037 -0.094 0.000 0.819 525 A CB -0.393 18.293 19.000 -0.524 0.000 1.738 525 A HN 0.977 nan 8.150 nan 0.000 0.848 526 Y N 1.540 121.809 120.300 -0.052 0.000 2.811 526 Y HA 0.365 4.915 4.550 0.000 0.000 0.334 526 Y C 1.217 177.158 175.900 0.068 0.000 1.247 526 Y CA 0.836 58.971 58.100 0.058 0.000 1.526 526 Y CB -0.126 38.328 38.460 -0.009 0.000 1.284 526 Y HN 0.600 nan 8.280 nan 0.000 0.586 527 T N 0.083 114.838 114.554 0.336 0.000 2.949 527 T HA 0.433 4.783 4.350 0.000 0.000 0.300 527 T C -0.683 174.180 174.700 0.272 0.000 0.988 527 T CA -0.813 61.419 62.100 0.220 0.000 0.993 527 T CB 1.356 70.315 68.868 0.152 0.000 0.984 527 T HN 0.639 nan 8.240 nan 0.000 0.442 528 T N 3.158 117.849 114.554 0.228 0.000 2.791 528 T HA 0.634 4.984 4.350 0.000 0.000 0.288 528 T C -0.289 174.523 174.700 0.188 0.000 0.999 528 T CA -0.359 61.907 62.100 0.275 0.000 0.952 528 T CB 0.713 69.743 68.868 0.270 0.000 0.938 528 T HN 0.745 nan 8.240 nan 0.000 0.444 529 S N 3.044 118.860 115.700 0.194 0.000 2.722 529 S HA 0.875 5.345 4.470 0.000 0.000 0.292 529 S C -0.553 174.160 174.600 0.188 0.000 1.135 529 S CA -0.730 57.605 58.200 0.225 0.000 1.003 529 S CB 1.757 65.163 63.200 0.343 0.000 1.067 529 S HN 0.836 nan 8.310 nan 0.000 0.546 530 T N 0.710 115.256 114.554 -0.013 0.000 3.393 530 T HA 0.373 4.723 4.350 0.000 0.000 0.359 530 T C -1.084 173.311 174.700 -0.507 0.000 1.380 530 T CA -0.578 61.237 62.100 -0.475 0.000 1.132 530 T CB 0.379 69.286 68.868 0.064 0.000 1.284 530 T HN 0.736 nan 8.240 nan 0.000 0.477 531 c N 3.011 120.974 118.600 -1.063 0.000 2.595 531 c HA 1.052 5.622 4.570 0.000 0.000 0.338 531 c C -0.703 173.409 174.090 0.038 0.000 1.219 531 c CA -0.880 55.223 56.329 -0.376 0.000 1.811 531 c CB 0.339 42.654 42.510 -0.325 0.000 2.313 531 c HN 0.958 nan 8.230 nan 0.000 0.499 532 F N -0.947 118.967 119.950 -0.060 0.000 2.877 532 F HA 0.753 5.280 4.527 0.000 0.000 0.319 532 F C -1.152 174.681 175.800 0.055 0.000 1.174 532 F CA -1.178 56.834 58.000 0.020 0.000 0.903 532 F CB 1.192 40.192 39.000 0.000 0.000 1.357 532 F HN 0.547 nan 8.300 nan 0.000 0.472 533 K N 0.862 121.395 120.400 0.221 0.000 2.426 533 K HA 0.741 5.061 4.320 0.000 0.000 0.251 533 K C -2.132 174.616 176.600 0.247 0.000 0.941 533 K CA -0.883 55.453 56.287 0.082 0.000 0.808 533 K CB 2.618 35.119 32.500 0.002 0.000 1.265 533 K HN 0.691 nan 8.250 nan 0.000 0.432 534 V N 5.462 125.439 119.914 0.106 0.000 2.334 534 V HA 0.031 4.152 4.120 0.000 0.000 0.267 534 V C 1.414 177.451 176.094 -0.095 0.000 1.040 534 V CA -0.359 61.899 62.300 -0.070 0.000 0.866 534 V CB 0.775 32.532 31.823 -0.109 0.000 1.019 534 V HN 0.767 nan 8.190 nan 0.000 0.468 535 V N 3.436 123.301 119.914 -0.081 0.000 2.407 535 V HA -0.167 3.953 4.120 0.000 0.000 0.248 535 V C 2.346 178.392 176.094 -0.080 0.000 1.055 535 V CA 1.935 64.199 62.300 -0.059 0.000 1.049 535 V CB -0.584 31.220 31.823 -0.031 0.000 0.662 535 V HN 0.724 nan 8.190 nan 0.000 0.455 536 K N 2.424 122.751 120.400 -0.121 0.000 2.074 536 K HA -0.156 4.164 4.320 0.000 0.000 0.209 536 K C 1.761 178.314 176.600 -0.079 0.000 1.048 536 K CA 2.477 58.702 56.287 -0.103 0.000 0.926 536 K CB -1.044 31.374 32.500 -0.136 0.000 0.713 536 K HN 0.807 nan 8.250 nan 0.000 0.444 537 T N -2.276 112.226 114.554 -0.087 0.000 3.248 537 T HA 0.154 4.504 4.350 0.000 0.000 0.271 537 T C -0.038 174.618 174.700 -0.074 0.000 1.005 537 T CA -0.002 62.062 62.100 -0.059 0.000 0.902 537 T CB -0.753 68.097 68.868 -0.030 0.000 1.102 537 T HN 0.330 nan 8.240 nan 0.000 0.548 538 N N 1.858 120.512 118.700 -0.077 0.000 2.759 538 N HA -0.220 4.520 4.740 0.000 0.000 0.277 538 N C -0.917 174.515 175.510 -0.130 0.000 0.982 538 N CA 0.940 53.940 53.050 -0.083 0.000 0.833 538 N CB -1.057 37.394 38.487 -0.059 0.000 0.927 538 N HN 0.715 nan 8.380 nan 0.000 0.573 539 K N 0.416 120.702 120.400 -0.191 0.000 2.464 539 K HA 0.376 4.697 4.320 0.000 0.000 0.253 539 K C -0.961 175.349 176.600 -0.483 0.000 0.933 539 K CA -0.778 55.293 56.287 -0.360 0.000 0.801 539 K CB 1.547 33.758 32.500 -0.482 0.000 1.271 539 K HN 0.080 nan 8.250 nan 0.000 0.430 540 T N 2.498 116.734 114.554 -0.532 0.000 2.744 540 T HA 0.385 4.735 4.350 0.000 0.000 0.291 540 T C -1.048 173.205 174.700 -0.745 0.000 0.957 540 T CA -0.295 61.498 62.100 -0.511 0.000 1.002 540 T CB 0.101 68.766 68.868 -0.338 0.000 0.919 540 T HN 0.232 nan 8.240 nan 0.000 0.468 541 Y N 0.691 120.592 120.300 -0.666 0.000 2.468 541 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 541 Y C 0.173 175.561 175.900 -0.854 0.000 1.021 541 Y CA -1.225 56.406 58.100 -0.781 0.000 1.079 541 Y CB 1.460 39.372 38.460 -0.913 0.000 1.226 541 Y HN 0.590 nan 8.280 nan 0.000 0.460 542 c N 3.229 121.566 118.600 -0.437 0.000 2.441 542 c HA 0.598 5.168 4.570 0.000 0.000 0.318 542 c C -0.831 173.151 174.090 -0.181 0.000 1.222 542 c CA -0.951 55.091 56.329 -0.479 0.000 1.474 542 c CB 0.933 42.723 42.510 -1.200 0.000 2.125 542 c HN 0.666 nan 8.230 nan 0.000 0.479 543 L N 3.218 124.449 121.223 0.013 0.000 2.280 543 L HA 0.584 4.924 4.340 0.000 0.000 0.287 543 L C -0.091 176.821 176.870 0.071 0.000 1.023 543 L CA 0.660 55.528 54.840 0.046 0.000 0.819 543 L CB 1.216 43.286 42.059 0.019 0.000 1.212 543 L HN 0.643 nan 8.230 nan 0.000 0.420 544 S N 6.432 122.209 115.700 0.129 0.000 2.528 544 S HA 0.526 4.996 4.470 0.000 0.000 0.303 544 S C -0.052 174.562 174.600 0.023 0.000 1.123 544 S CA -0.433 57.867 58.200 0.168 0.000 1.138 544 S CB 0.034 63.424 63.200 0.317 0.000 0.984 544 S HN 0.554 nan 8.310 nan 0.000 0.474 545 I N 3.808 124.363 120.570 -0.026 0.000 2.406 545 I HA 0.251 4.422 4.170 0.000 0.000 0.293 545 I C 0.524 176.644 176.117 0.005 0.000 1.101 545 I CA -0.121 61.137 61.300 -0.070 0.000 1.334 545 I CB 0.373 38.334 38.000 -0.066 0.000 1.421 545 I HN 0.524 nan 8.210 nan 0.000 0.513 546 A N 6.525 129.329 122.820 -0.026 0.000 2.342 546 A HA 0.485 4.805 4.320 0.000 0.000 0.323 546 A C -0.281 177.294 177.584 -0.015 0.000 1.125 546 A CA -0.677 51.362 52.037 0.003 0.000 0.785 546 A CB 0.744 19.740 19.000 -0.007 0.000 1.221 546 A HN 0.682 nan 8.150 nan 0.000 0.463 547 E N 1.864 122.045 120.200 -0.031 0.000 2.257 547 E HA 0.317 4.667 4.350 0.000 0.000 0.278 547 E C -0.642 175.987 176.600 0.048 0.000 1.049 547 E CA 0.029 56.355 56.400 -0.124 0.000 0.876 547 E CB 0.665 30.081 29.700 -0.472 0.000 1.035 547 E HN 0.416 nan 8.360 nan 0.000 0.419 548 I N 1.822 122.525 120.570 0.221 0.000 2.740 548 I HA 0.114 4.284 4.170 0.000 0.000 0.303 548 I C 0.722 177.062 176.117 0.372 0.000 1.044 548 I CA -0.865 60.604 61.300 0.281 0.000 1.064 548 I CB 1.679 39.738 38.000 0.099 0.000 1.249 548 I HN 0.456 nan 8.210 nan 0.000 0.433 549 S N 4.022 119.809 115.700 0.147 0.000 2.573 549 S HA 0.250 4.720 4.470 0.000 0.000 0.277 549 S C -0.247 174.310 174.600 -0.072 0.000 1.346 549 S CA -0.157 57.959 58.200 -0.141 0.000 1.034 549 S CB 0.812 63.946 63.200 -0.109 0.000 0.879 549 S HN 0.710 nan 8.310 nan 0.000 0.528 550 N N -0.021 118.602 118.700 -0.129 0.000 2.331 550 N HA 0.500 5.240 4.740 0.000 0.000 0.280 550 N C -0.814 174.664 175.510 -0.052 0.000 1.155 550 N CA -0.210 52.814 53.050 -0.043 0.000 0.822 550 N CB 2.213 40.706 38.487 0.010 0.000 1.619 550 N HN 0.942 nan 8.380 nan 0.000 0.476 551 T N -0.216 114.331 114.554 -0.012 0.000 2.923 551 T HA 0.468 4.818 4.350 0.000 0.000 0.281 551 T C 1.490 176.179 174.700 -0.018 0.000 0.995 551 T CA -0.222 61.860 62.100 -0.030 0.000 0.985 551 T CB 0.673 69.528 68.868 -0.022 0.000 1.114 551 T HN 0.545 nan 8.240 nan 0.000 0.548 552 L N -1.820 119.338 121.223 -0.109 0.000 5.496 552 L HA -0.250 4.090 4.340 0.000 0.000 0.435 552 L C 0.342 176.908 176.870 -0.507 0.000 1.097 552 L CA 1.851 56.512 54.840 -0.298 0.000 1.371 552 L CB -1.198 40.678 42.059 -0.305 0.000 1.256 552 L HN 0.730 nan 8.230 nan 0.000 0.623 553 F N 0.649 120.576 119.950 -0.038 0.000 2.389 553 F HA 0.550 5.077 4.527 0.000 0.000 0.327 553 F C 0.990 176.766 175.800 -0.039 0.000 1.204 553 F CA 0.247 58.227 58.000 -0.034 0.000 1.209 553 F CB 0.884 39.867 39.000 -0.029 0.000 1.460 553 F HN 0.239 nan 8.300 nan 0.000 0.537 554 G N 0.986 109.808 108.800 0.037 0.000 2.757 554 G HA2 -0.261 3.699 3.960 0.000 0.000 0.638 554 G HA3 -0.261 3.699 3.960 0.000 0.000 0.638 554 G C 0.549 175.421 174.900 -0.047 0.000 1.344 554 G CA -0.031 45.076 45.100 0.012 0.000 0.855 554 G HN 0.521 nan 8.290 nan 0.000 0.537 555 E N -1.211 118.942 120.200 -0.080 0.000 2.107 555 E HA 0.199 4.549 4.350 0.000 0.000 0.191 555 E C 0.358 176.704 176.600 -0.424 0.000 0.982 555 E CA 0.704 56.958 56.400 -0.243 0.000 0.809 555 E CB 0.070 29.647 29.700 -0.205 0.000 0.756 555 E HN 0.367 nan 8.360 nan 0.000 0.459 556 F N -0.158 119.777 119.950 -0.025 0.000 2.588 556 F HA 0.433 4.960 4.527 0.000 0.000 0.314 556 F C -0.745 175.036 175.800 -0.032 0.000 1.069 556 F CA -1.006 56.974 58.000 -0.032 0.000 0.931 556 F CB 1.924 40.893 39.000 -0.051 0.000 1.260 556 F HN -0.166 nan 8.300 nan 0.000 0.465 557 R N 2.266 122.915 120.500 0.248 0.000 2.451 557 R HA 0.679 5.019 4.340 0.000 0.000 0.307 557 R C -1.647 174.692 176.300 0.066 0.000 0.965 557 R CA -0.562 55.597 56.100 0.098 0.000 0.865 557 R CB 1.282 31.611 30.300 0.048 0.000 1.174 557 R HN 0.586 nan 8.270 nan 0.000 0.455 558 I N 4.095 124.679 120.570 0.022 0.000 2.269 558 I HA 0.125 4.295 4.170 0.000 0.000 0.293 558 I C -0.107 175.939 176.117 -0.119 0.000 1.106 558 I CA -0.803 60.492 61.300 -0.007 0.000 1.248 558 I CB 1.289 39.355 38.000 0.111 0.000 1.444 558 I HN 0.436 nan 8.210 nan 0.000 0.497 559 V N 9.056 128.894 119.914 -0.128 0.000 2.483 559 V HA 0.578 4.699 4.120 0.000 0.000 0.295 559 V C -2.287 173.674 176.094 -0.221 0.000 1.035 559 V CA -2.087 60.096 62.300 -0.195 0.000 0.896 559 V CB 2.168 33.905 31.823 -0.144 0.000 0.986 559 V HN 0.444 nan 8.190 nan 0.000 0.447 560 P HA 0.290 nan 4.420 nan 0.000 0.274 560 P C -0.518 176.784 177.300 0.004 0.000 1.504 560 P CA -0.241 62.735 63.100 -0.207 0.000 1.011 560 P CB 0.465 31.949 31.700 -0.359 0.000 1.366 561 L N 4.048 125.215 121.223 -0.093 0.000 2.426 561 L HA 0.335 4.675 4.340 0.000 0.000 0.271 561 L C 0.625 177.480 176.870 -0.024 0.000 1.169 561 L CA -0.527 54.221 54.840 -0.155 0.000 0.836 561 L CB 0.305 42.122 42.059 -0.403 0.000 1.112 561 L HN 0.277 nan 8.230 nan 0.000 0.465 562 L N 4.667 125.855 121.223 -0.057 0.000 2.381 562 L HA 0.661 5.001 4.340 0.000 0.000 0.274 562 L C -0.503 176.391 176.870 0.040 0.000 0.988 562 L CA -0.409 54.333 54.840 -0.163 0.000 0.824 562 L CB 1.897 43.515 42.059 -0.734 0.000 1.263 562 L HN 0.396 nan 8.230 nan 0.000 0.410 563 V N 1.572 121.491 119.914 0.008 0.000 2.876 563 V HA 0.684 4.804 4.120 0.000 0.000 0.312 563 V C -0.835 175.226 176.094 -0.056 0.000 1.085 563 V CA -0.649 61.631 62.300 -0.033 0.000 0.945 563 V CB 1.890 33.652 31.823 -0.101 0.000 1.017 563 V HN 0.908 nan 8.190 nan 0.000 0.428 564 E N 3.598 123.759 120.200 -0.066 0.000 2.156 564 E HA 0.418 4.768 4.350 0.000 0.000 0.279 564 E C -0.843 175.558 176.600 -0.333 0.000 0.965 564 E CA -0.957 55.312 56.400 -0.219 0.000 0.789 564 E CB 1.459 31.041 29.700 -0.196 0.000 1.098 564 E HN 0.733 nan 8.360 nan 0.000 0.397 565 I N 6.236 126.577 120.570 -0.380 0.000 2.505 565 I HA 0.100 4.270 4.170 0.000 0.000 0.287 565 I C 0.107 176.072 176.117 -0.253 0.000 1.104 565 I CA 0.220 61.338 61.300 -0.303 0.000 1.387 565 I CB -0.395 37.448 38.000 -0.262 0.000 1.404 565 I HN 0.508 nan 8.210 nan 0.000 0.528 566 L N 6.614 127.638 121.223 -0.331 0.000 2.333 566 L HA 0.600 4.941 4.340 0.000 0.000 0.269 566 L C 0.067 176.936 176.870 -0.001 0.000 1.010 566 L CA -0.836 53.848 54.840 -0.259 0.000 0.818 566 L CB 2.272 44.044 42.059 -0.477 0.000 1.306 566 L HN 0.492 nan 8.230 nan 0.000 0.430 567 K N 0.962 121.461 120.400 0.166 0.000 2.395 567 K HA 0.384 4.705 4.320 0.000 0.000 0.247 567 K C -0.280 176.398 176.600 0.129 0.000 0.973 567 K CA -0.760 55.612 56.287 0.142 0.000 0.828 567 K CB 1.899 34.289 32.500 -0.183 0.000 1.272 567 K HN 0.549 nan 8.250 nan 0.000 0.439 568 N N 1.040 119.732 118.700 -0.014 0.000 2.133 568 N HA -0.134 4.606 4.740 0.000 0.000 0.236 568 N C 0.438 175.912 175.510 -0.060 0.000 1.236 568 N CA 0.738 53.747 53.050 -0.068 0.000 0.919 568 N CB 0.044 38.435 38.487 -0.161 0.000 0.958 568 N HN 0.669 nan 8.380 nan 0.000 0.392 569 D N -1.265 119.086 120.400 -0.082 0.000 2.602 569 D HA 0.235 4.875 4.640 0.000 0.000 0.284 569 D C 0.293 176.547 176.300 -0.076 0.000 1.065 569 D CA 0.539 54.502 54.000 -0.062 0.000 0.923 569 D CB 1.237 42.009 40.800 -0.046 0.000 1.373 569 D HN 0.503 nan 8.370 nan 0.000 0.492 570 G N 0.000 108.746 108.800 -0.090 0.000 5.446 570 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 570 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 570 G CA 0.000 nan 45.100 nan 0.000 0.502 570 G HN 0.000 nan 8.290 nan 0.000 0.925