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 2dvu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQGKVALEEH FAIPETLQDS AGFVPGDYWK ELQHRLLDIQ DTRLKLMDAH DATA SEQUENCE GIETMILSLN APAVQAIPDR RKAIEIARRA NDVLAEECAK RPDRFLAFAA DATA SEQUENCE LPLQDPDAAT EELQRCVNDL GFVGALVNGF SQEGDGQTPL YYDLPQYRPF DATA SEQUENCE WGEVEKLDVP FYLHPRNPLP QDSRIYDGHP WLLGPTWAFA QETAVHALRL DATA SEQUENCE MASGLFDEHP RLNIILGHMG EGLPYMMWRI DHRNAWVKLP PRYPAKRRFM DATA SEQUENCE DYFNENFHIT TSGNFRTQTL IDAILEIGAD RILFSTDWPF ENIDHASDWF DATA SEQUENCE NATSIAEADR VKIGRTNARR LFKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 Q N 1.245 121.011 119.800 -0.057 0.000 2.306 2 Q HA 0.686 5.026 4.340 -0.000 0.000 0.269 2 Q C 0.634 176.603 176.000 -0.053 0.000 1.053 2 Q CA 0.540 56.308 55.803 -0.058 0.000 0.879 2 Q CB 1.729 30.434 28.738 -0.054 0.000 1.344 2 Q HN 1.131 nan 8.270 nan 0.000 0.464 3 G N 0.998 109.765 108.800 -0.055 0.000 2.198 3 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 3 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 3 G C -0.022 174.854 174.900 -0.040 0.000 1.025 3 G CA 0.581 45.653 45.100 -0.047 0.000 0.769 3 G HN 0.373 nan 8.290 nan 0.000 0.507 4 K N -0.809 119.556 120.400 -0.059 0.000 2.219 4 K HA 0.524 4.844 4.320 -0.000 0.000 0.258 4 K C 0.279 176.886 176.600 0.011 0.000 1.008 4 K CA -0.372 55.877 56.287 -0.064 0.000 0.928 4 K CB 1.485 33.844 32.500 -0.235 0.000 0.983 4 K HN 0.050 nan 8.250 nan 0.000 0.484 5 V N 1.199 121.160 119.914 0.078 0.000 2.495 5 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 5 V C -0.627 175.590 176.094 0.205 0.000 1.031 5 V CA -0.858 61.494 62.300 0.087 0.000 0.871 5 V CB 1.479 33.338 31.823 0.060 0.000 0.988 5 V HN 0.887 nan 8.190 nan 0.000 0.432 6 A N 4.803 127.702 122.820 0.132 0.000 2.355 6 A HA 0.865 5.185 4.320 -0.000 0.000 0.317 6 A C -0.197 177.381 177.584 -0.009 0.000 1.094 6 A CA -0.506 51.584 52.037 0.088 0.000 0.764 6 A CB 1.345 20.400 19.000 0.092 0.000 1.230 6 A HN 1.200 nan 8.150 nan 0.000 0.448 7 L N -0.663 120.570 121.223 0.016 0.000 3.333 7 L HA 0.577 4.917 4.340 -0.000 0.000 0.299 7 L C 0.168 177.084 176.870 0.077 0.000 1.256 7 L CA 0.030 54.896 54.840 0.044 0.000 1.037 7 L CB 0.398 42.559 42.059 0.171 0.000 1.423 7 L HN 0.643 nan 8.230 nan 0.000 0.605 8 E N 2.026 122.189 120.200 -0.062 0.000 3.303 8 E HA 0.248 4.598 4.350 -0.000 0.000 0.215 8 E C -1.011 175.373 176.600 -0.360 0.000 1.181 8 E CA -0.209 56.028 56.400 -0.273 0.000 0.998 8 E CB 0.623 30.259 29.700 -0.107 0.000 1.312 8 E HN 0.276 nan 8.360 nan 0.000 0.412 9 E N 2.472 122.435 120.200 -0.395 0.000 2.185 9 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 9 E C -0.582 175.854 176.600 -0.273 0.000 0.879 9 E CA -0.666 55.614 56.400 -0.201 0.000 0.756 9 E CB 1.089 30.789 29.700 -0.000 0.000 1.152 9 E HN 0.409 nan 8.360 nan 0.000 0.416 10 H N 2.229 121.381 119.070 0.138 0.000 2.544 10 H HA 0.600 5.155 4.556 -0.000 0.000 0.342 10 H C -0.006 175.382 175.328 0.100 0.000 1.185 10 H CA -0.595 55.498 56.048 0.075 0.000 1.264 10 H CB 1.471 31.279 29.762 0.077 0.000 1.607 10 H HN 0.521 nan 8.280 nan 0.000 0.550 11 F N -0.939 119.051 119.950 0.067 0.000 2.685 11 F HA 0.790 5.317 4.527 -0.000 0.000 0.315 11 F C -1.635 174.160 175.800 -0.008 0.000 1.126 11 F CA -1.093 56.892 58.000 -0.025 0.000 0.950 11 F CB 1.246 40.198 39.000 -0.080 0.000 1.360 11 F HN 0.646 nan 8.300 nan 0.000 0.469 12 A N 1.541 124.277 122.820 -0.140 0.000 2.556 12 A HA 0.844 5.164 4.320 -0.000 0.000 0.294 12 A C -1.177 176.423 177.584 0.027 0.000 1.091 12 A CA -0.729 51.163 52.037 -0.242 0.000 0.704 12 A CB 1.512 20.459 19.000 -0.087 0.000 1.300 12 A HN 1.245 nan 8.150 nan 0.000 0.406 13 I N -1.820 118.747 120.570 -0.006 0.000 2.750 13 I HA 0.607 4.777 4.170 -0.000 0.000 0.308 13 I C -2.286 173.852 176.117 0.036 0.000 1.016 13 I CA -2.669 58.679 61.300 0.080 0.000 1.098 13 I CB 1.773 39.832 38.000 0.099 0.000 1.279 13 I HN 0.294 nan 8.210 nan 0.000 0.454 14 P HA -0.196 nan 4.420 nan 0.000 0.216 14 P C 0.930 178.250 177.300 0.034 0.000 1.154 14 P CA 1.648 64.765 63.100 0.028 0.000 0.865 14 P CB 0.117 31.831 31.700 0.023 0.000 0.789 15 E N -1.544 118.673 120.200 0.029 0.000 2.333 15 E HA -0.108 4.241 4.350 -0.000 0.000 0.198 15 E C 1.612 178.225 176.600 0.023 0.000 1.007 15 E CA 1.709 58.125 56.400 0.026 0.000 0.845 15 E CB -0.864 28.848 29.700 0.020 0.000 0.766 15 E HN 0.433 nan 8.360 nan 0.000 0.507 16 T N -2.731 111.832 114.554 0.016 0.000 3.003 16 T HA 0.147 4.497 4.350 -0.000 0.000 0.261 16 T C 1.503 176.236 174.700 0.054 0.000 1.003 16 T CA -0.343 61.763 62.100 0.011 0.000 0.917 16 T CB -0.083 68.757 68.868 -0.047 0.000 1.084 16 T HN 0.023 nan 8.240 nan 0.000 0.522 17 L N 1.971 123.240 121.223 0.077 0.000 1.997 17 L HA -0.131 4.208 4.340 -0.000 0.000 0.216 17 L C 2.365 179.417 176.870 0.303 0.000 1.074 17 L CA 1.986 56.919 54.840 0.155 0.000 0.763 17 L CB -0.765 41.358 42.059 0.108 0.000 0.890 17 L HN 0.159 nan 8.230 nan 0.000 0.434 18 Q N -0.520 119.426 119.800 0.244 0.000 2.368 18 Q HA -0.201 4.139 4.340 -0.000 0.000 0.210 18 Q C 1.840 177.906 176.000 0.111 0.000 0.982 18 Q CA 1.294 57.233 55.803 0.227 0.000 0.884 18 Q CB -0.653 28.166 28.738 0.134 0.000 0.933 18 Q HN 0.604 nan 8.270 nan 0.000 0.460 19 D N -0.300 120.176 120.400 0.127 0.000 2.263 19 D HA -0.057 4.582 4.640 -0.000 0.000 0.208 19 D C 1.116 177.556 176.300 0.234 0.000 0.971 19 D CA 0.782 54.855 54.000 0.121 0.000 0.867 19 D CB 0.128 40.992 40.800 0.107 0.000 0.929 19 D HN 0.093 nan 8.370 nan 0.000 0.492 20 S N -0.337 115.540 115.700 0.295 0.000 2.556 20 S HA 0.215 4.685 4.470 -0.000 0.000 0.216 20 S C 1.878 176.499 174.600 0.034 0.000 0.970 20 S CA 0.257 58.743 58.200 0.476 0.000 0.912 20 S CB 0.603 64.158 63.200 0.592 0.000 0.790 20 S HN 0.286 nan 8.310 nan 0.000 0.504 21 A N 1.806 124.314 122.820 -0.520 0.000 1.908 21 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 21 A C 2.071 179.154 177.584 -0.836 0.000 1.181 21 A CA 1.658 52.846 52.037 -1.416 0.000 0.627 21 A CB -1.109 17.273 19.000 -1.030 0.000 0.818 21 A HN 0.511 nan 8.150 nan 0.000 0.445 22 G N -2.690 105.744 108.800 -0.611 0.000 3.124 22 G HA2 0.262 4.222 3.960 -0.000 0.000 0.212 22 G HA3 0.262 4.222 3.960 -0.000 0.000 0.212 22 G C 0.648 175.176 174.900 -0.619 0.000 1.181 22 G CA 0.100 44.843 45.100 -0.594 0.000 0.803 22 G HN 0.451 nan 8.290 nan 0.000 0.529 23 F N -0.022 119.832 119.950 -0.159 0.000 2.678 23 F HA 0.302 4.828 4.527 -0.000 0.000 0.305 23 F C 0.652 176.433 175.800 -0.032 0.000 1.090 23 F CA -0.355 57.596 58.000 -0.082 0.000 1.272 23 F CB 1.026 40.012 39.000 -0.023 0.000 1.060 23 F HN 0.052 nan 8.300 nan 0.000 0.576 24 V N -3.382 116.585 119.914 0.090 0.000 3.049 24 V HA 0.638 4.757 4.120 -0.000 0.000 0.309 24 V C -2.809 173.314 176.094 0.047 0.000 1.148 24 V CA -2.834 59.522 62.300 0.093 0.000 0.990 24 V CB 1.245 33.193 31.823 0.209 0.000 1.039 24 V HN -0.274 nan 8.190 nan 0.000 0.430 25 P HA 0.259 nan 4.420 nan 0.000 0.269 25 P C 1.185 178.589 177.300 0.173 0.000 1.217 25 P CA 0.678 63.831 63.100 0.089 0.000 0.783 25 P CB 0.680 32.441 31.700 0.102 0.000 0.898 26 G N 0.931 109.809 108.800 0.130 0.000 2.442 26 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.219 26 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.219 26 G C 0.957 176.003 174.900 0.242 0.000 1.141 26 G CA 0.617 45.821 45.100 0.172 0.000 0.763 26 G HN 0.472 nan 8.290 nan 0.000 0.554 27 D N -0.422 120.116 120.400 0.230 0.000 2.263 27 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 27 D C 1.383 177.756 176.300 0.121 0.000 0.971 27 D CA 0.825 54.927 54.000 0.169 0.000 0.867 27 D CB -0.062 40.839 40.800 0.167 0.000 0.929 27 D HN 0.475 nan 8.370 nan 0.000 0.492 28 Y N -1.113 119.272 120.300 0.142 0.000 2.458 28 Y HA 0.107 4.657 4.550 -0.000 0.000 0.256 28 Y C 1.900 177.943 175.900 0.239 0.000 1.159 28 Y CA -0.777 57.411 58.100 0.147 0.000 1.261 28 Y CB -0.333 38.204 38.460 0.128 0.000 1.119 28 Y HN 0.094 nan 8.280 nan 0.000 0.524 29 W N 1.739 123.124 121.300 0.142 0.000 2.335 29 W HA -0.318 4.342 4.660 -0.000 0.000 0.311 29 W C 2.195 178.746 176.519 0.053 0.000 1.213 29 W CA 2.074 59.473 57.345 0.090 0.000 1.274 29 W CB 0.051 29.553 29.460 0.069 0.000 1.148 29 W HN 0.093 nan 8.180 nan 0.000 0.498 30 K N 0.810 121.195 120.400 -0.024 0.000 2.032 30 K HA -0.279 4.040 4.320 -0.000 0.000 0.209 30 K C 1.492 178.000 176.600 -0.153 0.000 1.048 30 K CA 2.111 58.275 56.287 -0.204 0.000 0.927 30 K CB -1.240 31.196 32.500 -0.107 0.000 0.712 30 K HN 0.350 nan 8.250 nan 0.000 0.441 31 E N 0.236 120.400 120.200 -0.060 0.000 2.072 31 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 31 E C 1.910 178.495 176.600 -0.025 0.000 0.985 31 E CA 1.253 57.631 56.400 -0.036 0.000 0.801 31 E CB -0.341 29.339 29.700 -0.033 0.000 0.750 31 E HN 0.362 nan 8.360 nan 0.000 0.452 32 L N 0.802 122.031 121.223 0.010 0.000 2.083 32 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 32 L C 2.112 178.886 176.870 -0.160 0.000 1.083 32 L CA 1.906 56.725 54.840 -0.035 0.000 0.752 32 L CB -0.642 41.552 42.059 0.226 0.000 0.899 32 L HN 0.216 nan 8.230 nan 0.000 0.433 33 Q N -1.495 118.103 119.800 -0.337 0.000 2.050 33 Q HA -0.259 4.080 4.340 -0.000 0.000 0.202 33 Q C 2.214 178.083 176.000 -0.218 0.000 0.980 33 Q CA 1.680 57.218 55.803 -0.442 0.000 0.840 33 Q CB -0.527 27.768 28.738 -0.738 0.000 0.898 33 Q HN 0.662 nan 8.270 nan 0.000 0.424 34 H N 1.444 120.382 119.070 -0.219 0.000 2.319 34 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 34 H C 1.989 177.267 175.328 -0.082 0.000 1.092 34 H CA 1.757 57.731 56.048 -0.124 0.000 1.302 34 H CB 0.212 29.921 29.762 -0.089 0.000 1.373 34 H HN 0.143 nan 8.280 nan 0.000 0.497 35 R N -0.006 120.480 120.500 -0.023 0.000 2.083 35 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 35 R C 2.921 179.126 176.300 -0.158 0.000 1.137 35 R CA 1.448 57.494 56.100 -0.089 0.000 0.951 35 R CB -0.305 29.767 30.300 -0.381 0.000 0.851 35 R HN 0.298 nan 8.270 nan 0.000 0.434 36 L N 0.652 121.750 121.223 -0.209 0.000 2.127 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 36 L C 2.215 179.065 176.870 -0.032 0.000 1.089 36 L CA 1.140 55.898 54.840 -0.135 0.000 0.757 36 L CB -0.250 41.732 42.059 -0.129 0.000 0.899 36 L HN 0.228 nan 8.230 nan 0.000 0.434 37 L N -1.138 120.029 121.223 -0.094 0.000 2.375 37 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 37 L C 0.621 177.424 176.870 -0.111 0.000 1.108 37 L CA -0.057 54.739 54.840 -0.074 0.000 0.830 37 L CB -0.206 41.783 42.059 -0.116 0.000 0.959 37 L HN 0.206 nan 8.230 nan 0.000 0.457 38 D N -0.295 120.003 120.400 -0.171 0.000 2.277 38 D HA 0.251 4.891 4.640 -0.000 0.000 0.249 38 D C 0.715 176.983 176.300 -0.052 0.000 1.134 38 D CA 0.034 53.942 54.000 -0.152 0.000 0.863 38 D CB 1.061 41.717 40.800 -0.239 0.000 1.143 38 D HN 0.025 nan 8.370 nan 0.000 0.458 39 I N 1.764 122.273 120.570 -0.102 0.000 4.228 39 I HA -0.041 4.128 4.170 -0.000 0.000 0.298 39 I C 1.617 177.692 176.117 -0.070 0.000 1.206 39 I CA -0.348 60.837 61.300 -0.192 0.000 1.322 39 I CB 0.141 37.880 38.000 -0.436 0.000 1.411 39 I HN 0.391 nan 8.210 nan 0.000 0.454 40 Q N 0.953 120.740 119.800 -0.023 0.000 2.331 40 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 40 Q C 0.642 176.691 176.000 0.080 0.000 0.944 40 Q CA 1.067 56.919 55.803 0.082 0.000 0.892 40 Q CB 0.179 28.938 28.738 0.036 0.000 0.983 40 Q HN 0.516 nan 8.270 nan 0.000 0.482 41 D N -0.104 120.329 120.400 0.055 0.000 2.733 41 D HA -0.029 4.611 4.640 -0.000 0.000 0.262 41 D C 1.934 178.278 176.300 0.074 0.000 1.497 41 D CA 1.689 55.724 54.000 0.060 0.000 1.101 41 D CB -0.762 40.072 40.800 0.057 0.000 1.014 41 D HN 0.180 nan 8.370 nan 0.000 0.319 42 T N -0.146 114.474 114.554 0.110 0.000 2.759 42 T HA -0.177 4.172 4.350 -0.000 0.000 0.269 42 T C 1.964 176.702 174.700 0.063 0.000 1.042 42 T CA 1.273 63.447 62.100 0.122 0.000 1.140 42 T CB -0.152 68.861 68.868 0.241 0.000 0.864 42 T HN 0.030 nan 8.240 nan 0.000 0.455 43 R N 0.201 120.752 120.500 0.086 0.000 2.091 43 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 43 R C 2.465 178.755 176.300 -0.017 0.000 1.136 43 R CA 1.114 57.209 56.100 -0.008 0.000 0.959 43 R CB -0.422 29.948 30.300 0.117 0.000 0.856 43 R HN 0.330 nan 8.270 nan 0.000 0.437 44 L N 1.278 122.543 121.223 0.071 0.000 2.109 44 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 44 L C 1.689 178.539 176.870 -0.034 0.000 1.086 44 L CA 1.800 56.657 54.840 0.028 0.000 0.760 44 L CB -0.546 41.542 42.059 0.049 0.000 0.910 44 L HN 0.217 nan 8.230 nan 0.000 0.437 45 K N -0.540 119.847 120.400 -0.020 0.000 2.148 45 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 45 K C 2.074 178.644 176.600 -0.051 0.000 1.050 45 K CA 0.923 57.191 56.287 -0.033 0.000 0.942 45 K CB -0.012 32.483 32.500 -0.008 0.000 0.724 45 K HN 0.319 nan 8.250 nan 0.000 0.446 46 L N 0.311 121.493 121.223 -0.067 0.000 2.109 46 L HA -0.112 4.227 4.340 -0.000 0.000 0.207 46 L C 2.450 179.310 176.870 -0.016 0.000 1.086 46 L CA 0.969 55.781 54.840 -0.047 0.000 0.760 46 L CB -0.265 41.640 42.059 -0.256 0.000 0.910 46 L HN 0.212 nan 8.230 nan 0.000 0.437 47 M N -0.513 119.039 119.600 -0.080 0.000 2.117 47 M HA -0.213 4.266 4.480 -0.000 0.000 0.262 47 M C 1.747 178.007 176.300 -0.066 0.000 1.065 47 M CA 1.588 56.852 55.300 -0.061 0.000 1.114 47 M CB -0.401 32.146 32.600 -0.089 0.000 1.361 47 M HN 0.168 nan 8.290 nan 0.000 0.408 48 D N 0.413 120.760 120.400 -0.089 0.000 2.144 48 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 48 D C 1.913 178.131 176.300 -0.136 0.000 0.978 48 D CA 1.520 55.459 54.000 -0.102 0.000 0.833 48 D CB -0.103 40.642 40.800 -0.092 0.000 0.961 48 D HN 0.347 nan 8.370 nan 0.000 0.470 49 A N -0.006 122.702 122.820 -0.188 0.000 2.067 49 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 49 A C 1.064 178.273 177.584 -0.625 0.000 1.156 49 A CA 0.838 52.651 52.037 -0.374 0.000 0.683 49 A CB -0.210 18.540 19.000 -0.417 0.000 0.808 49 A HN 0.257 nan 8.150 nan 0.000 0.455 50 H N -1.087 117.951 119.070 -0.054 0.000 2.505 50 H HA 0.304 4.860 4.556 -0.000 0.000 0.260 50 H C 1.193 176.489 175.328 -0.054 0.000 1.168 50 H CA 0.005 56.029 56.048 -0.041 0.000 0.945 50 H CB -0.282 29.466 29.762 -0.023 0.000 1.800 50 H HN 0.497 nan 8.280 nan 0.000 0.586 51 G N 1.878 110.658 108.800 -0.033 0.000 2.390 51 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.299 51 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.299 51 G C 0.127 174.998 174.900 -0.048 0.000 1.002 51 G CA 0.194 45.264 45.100 -0.049 0.000 0.979 51 G HN 0.462 nan 8.290 nan 0.000 0.513 52 I N -0.207 120.346 120.570 -0.028 0.000 2.354 52 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 52 I C 1.228 177.307 176.117 -0.063 0.000 1.007 52 I CA -0.511 60.779 61.300 -0.016 0.000 1.167 52 I CB 1.513 39.538 38.000 0.042 0.000 1.320 52 I HN 0.329 nan 8.210 nan 0.000 0.458 53 E N 3.625 123.782 120.200 -0.070 0.000 2.060 53 E HA 0.010 4.360 4.350 -0.000 0.000 0.189 53 E C -0.053 176.460 176.600 -0.144 0.000 0.974 53 E CA 0.876 57.212 56.400 -0.106 0.000 0.808 53 E CB 0.538 30.188 29.700 -0.084 0.000 0.768 53 E HN 0.557 nan 8.360 nan 0.000 0.453 54 T N 1.104 115.594 114.554 -0.106 0.000 2.807 54 T HA 0.437 4.786 4.350 -0.000 0.000 0.279 54 T C -0.553 174.095 174.700 -0.087 0.000 0.993 54 T CA -0.477 61.546 62.100 -0.128 0.000 0.970 54 T CB 1.609 70.409 68.868 -0.114 0.000 0.950 54 T HN 0.084 nan 8.240 nan 0.000 0.441 55 M N 4.543 124.102 119.600 -0.068 0.000 2.134 55 M HA 0.539 5.019 4.480 -0.000 0.000 0.310 55 M C -1.518 174.752 176.300 -0.050 0.000 0.966 55 M CA -0.771 54.538 55.300 0.015 0.000 0.922 55 M CB 0.621 33.336 32.600 0.191 0.000 1.537 55 M HN 0.557 nan 8.290 nan 0.000 0.424 56 I N 6.642 127.074 120.570 -0.229 0.000 2.291 56 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 56 I C -0.519 175.379 176.117 -0.365 0.000 1.064 56 I CA -0.487 60.526 61.300 -0.478 0.000 1.269 56 I CB 0.454 37.902 38.000 -0.919 0.000 1.418 56 I HN 0.663 nan 8.210 nan 0.000 0.485 57 L N 6.169 127.220 121.223 -0.287 0.000 2.436 57 L HA 0.427 4.767 4.340 -0.000 0.000 0.265 57 L C 0.438 177.300 176.870 -0.013 0.000 1.168 57 L CA -0.018 54.739 54.840 -0.139 0.000 0.815 57 L CB 1.065 42.996 42.059 -0.214 0.000 1.109 57 L HN 0.688 nan 8.230 nan 0.000 0.462 58 S N 1.513 117.310 115.700 0.162 0.000 2.537 58 S HA 0.512 4.982 4.470 -0.000 0.000 0.270 58 S C -0.892 173.750 174.600 0.071 0.000 1.142 58 S CA -0.967 57.340 58.200 0.178 0.000 0.870 58 S CB 1.589 64.848 63.200 0.099 0.000 1.112 58 S HN 0.421 nan 8.310 nan 0.000 0.466 59 L N 2.997 124.115 121.223 -0.175 0.000 2.482 59 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 59 L C 0.753 177.400 176.870 -0.372 0.000 1.228 59 L CA 0.287 54.761 54.840 -0.610 0.000 0.827 59 L CB -0.012 41.812 42.059 -0.391 0.000 1.099 59 L HN 0.998 nan 8.230 nan 0.000 0.494 60 N N 2.547 121.010 118.700 -0.396 0.000 2.290 60 N HA 0.437 5.177 4.740 -0.000 0.000 0.269 60 N C -0.843 174.471 175.510 -0.328 0.000 1.295 60 N CA 0.014 52.879 53.050 -0.308 0.000 0.932 60 N CB 0.120 38.550 38.487 -0.095 0.000 1.128 60 N HN 0.758 nan 8.380 nan 0.000 0.532 61 A N -1.263 121.375 122.820 -0.303 0.000 2.413 61 A HA 0.555 4.875 4.320 -0.000 0.000 0.307 61 A C -2.012 175.524 177.584 -0.080 0.000 1.087 61 A CA -1.398 50.489 52.037 -0.248 0.000 0.750 61 A CB 1.741 20.535 19.000 -0.342 0.000 1.296 61 A HN 0.655 nan 8.150 nan 0.000 0.423 62 P HA 0.145 nan 4.420 nan 0.000 0.236 62 P C 1.068 178.303 177.300 -0.108 0.000 1.177 62 P CA 1.324 64.355 63.100 -0.114 0.000 0.773 62 P CB 0.112 31.752 31.700 -0.100 0.000 0.878 63 A N 0.147 122.922 122.820 -0.076 0.000 5.318 63 A HA -0.331 3.989 4.320 -0.000 0.000 0.329 63 A C 1.791 179.341 177.584 -0.057 0.000 1.789 63 A CA 2.556 54.549 52.037 -0.072 0.000 0.711 63 A CB -2.188 16.742 19.000 -0.118 0.000 1.398 63 A HN 0.025 nan 8.150 nan 0.000 0.392 64 V N -0.496 119.380 119.914 -0.062 0.000 2.453 64 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 64 V C 2.495 178.570 176.094 -0.031 0.000 1.068 64 V CA 3.056 65.332 62.300 -0.041 0.000 1.070 64 V CB -0.911 30.887 31.823 -0.042 0.000 0.664 64 V HN 0.719 nan 8.190 nan 0.000 0.461 65 Q N -0.036 119.734 119.800 -0.051 0.000 2.437 65 Q HA 0.065 4.404 4.340 -0.000 0.000 0.210 65 Q C 1.858 177.838 176.000 -0.033 0.000 0.972 65 Q CA 1.237 57.016 55.803 -0.041 0.000 0.903 65 Q CB -0.391 28.289 28.738 -0.096 0.000 0.967 65 Q HN 0.681 nan 8.270 nan 0.000 0.486 66 A N -0.406 122.395 122.820 -0.032 0.000 2.423 66 A HA 0.266 4.586 4.320 -0.000 0.000 0.246 66 A C 0.134 177.725 177.584 0.012 0.000 1.278 66 A CA -0.273 51.762 52.037 -0.005 0.000 0.903 66 A CB 0.171 19.165 19.000 -0.011 0.000 0.997 66 A HN 0.206 nan 8.150 nan 0.000 0.510 67 I N 0.641 121.217 120.570 0.011 0.000 2.310 67 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 67 I C -1.906 174.225 176.117 0.023 0.000 1.073 67 I CA -1.916 59.392 61.300 0.014 0.000 1.216 67 I CB 1.813 39.817 38.000 0.006 0.000 1.415 67 I HN 0.016 nan 8.210 nan 0.000 0.480 68 P HA -0.163 nan 4.420 nan 0.000 0.218 68 P C 0.150 177.465 177.300 0.024 0.000 1.148 68 P CA 1.178 64.296 63.100 0.030 0.000 0.822 68 P CB 0.072 31.789 31.700 0.028 0.000 0.784 69 D N -1.297 119.113 120.400 0.017 0.000 2.325 69 D HA 0.083 4.723 4.640 -0.000 0.000 0.251 69 D C 1.268 177.575 176.300 0.012 0.000 1.196 69 D CA -0.302 53.705 54.000 0.013 0.000 0.866 69 D CB 0.544 41.349 40.800 0.010 0.000 1.101 69 D HN -0.171 nan 8.370 nan 0.000 0.476 70 R N 2.531 123.037 120.500 0.011 0.000 2.112 70 R HA -0.259 4.081 4.340 -0.000 0.000 0.242 70 R C 2.578 178.881 176.300 0.004 0.000 1.137 70 R CA 2.224 58.328 56.100 0.007 0.000 0.944 70 R CB -0.397 29.905 30.300 0.004 0.000 0.857 70 R HN 0.479 nan 8.270 nan 0.000 0.435 71 R N 1.746 122.248 120.500 0.003 0.000 2.083 71 R HA -0.206 4.133 4.340 -0.000 0.000 0.237 71 R C 2.044 178.346 176.300 0.003 0.000 1.137 71 R CA 2.115 58.216 56.100 0.002 0.000 0.951 71 R CB -0.967 29.334 30.300 0.002 0.000 0.851 71 R HN 0.118 nan 8.270 nan 0.000 0.434 72 K N 0.090 120.493 120.400 0.005 0.000 2.057 72 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 72 K C 2.316 178.918 176.600 0.004 0.000 1.049 72 K CA 1.666 57.956 56.287 0.005 0.000 0.931 72 K CB -0.631 31.873 32.500 0.007 0.000 0.714 72 K HN 0.438 nan 8.250 nan 0.000 0.440 73 A N 0.678 123.500 122.820 0.004 0.000 1.877 73 A HA -0.118 4.201 4.320 -0.000 0.000 0.216 73 A C 2.255 179.838 177.584 -0.002 0.000 1.186 73 A CA 1.803 53.840 52.037 0.001 0.000 0.620 73 A CB -0.701 18.301 19.000 0.004 0.000 0.822 73 A HN 0.349 nan 8.150 nan 0.000 0.443 74 I N -0.608 119.961 120.570 -0.002 0.000 2.286 74 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 74 I C 2.575 178.692 176.117 -0.000 0.000 1.115 74 I CA 1.764 63.062 61.300 -0.004 0.000 1.392 74 I CB -0.364 37.633 38.000 -0.005 0.000 1.065 74 I HN 0.570 nan 8.210 nan 0.000 0.418 75 E N 1.551 121.753 120.200 0.002 0.000 2.031 75 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 75 E C 2.333 178.939 176.600 0.010 0.000 0.994 75 E CA 1.425 57.828 56.400 0.005 0.000 0.800 75 E CB 0.131 29.834 29.700 0.006 0.000 0.752 75 E HN 0.287 nan 8.360 nan 0.000 0.447 76 I N 1.412 121.988 120.570 0.009 0.000 2.286 76 I HA -0.212 3.957 4.170 -0.000 0.000 0.248 76 I C 2.600 178.727 176.117 0.017 0.000 1.115 76 I CA 1.260 62.567 61.300 0.012 0.000 1.392 76 I CB -1.644 36.358 38.000 0.005 0.000 1.065 76 I HN 0.189 nan 8.210 nan 0.000 0.418 77 A N 1.160 123.987 122.820 0.011 0.000 1.858 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 77 A C 2.493 180.098 177.584 0.035 0.000 1.190 77 A CA 1.475 53.523 52.037 0.018 0.000 0.617 77 A CB -0.603 18.399 19.000 0.003 0.000 0.827 77 A HN 0.324 nan 8.150 nan 0.000 0.443 78 R N -1.129 119.383 120.500 0.019 0.000 2.081 78 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 78 R C 2.482 178.802 176.300 0.033 0.000 1.131 78 R CA 1.648 57.756 56.100 0.014 0.000 0.960 78 R CB -0.317 29.983 30.300 -0.000 0.000 0.856 78 R HN 0.516 nan 8.270 nan 0.000 0.436 79 R N 1.140 121.663 120.500 0.037 0.000 2.080 79 R HA -0.125 4.214 4.340 -0.000 0.000 0.236 79 R C 2.152 178.504 176.300 0.088 0.000 1.137 79 R CA 1.930 58.059 56.100 0.049 0.000 0.943 79 R CB -0.646 29.678 30.300 0.040 0.000 0.846 79 R HN 0.239 nan 8.270 nan 0.000 0.431 80 A N 0.643 123.526 122.820 0.105 0.000 1.908 80 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 80 A C 1.834 179.574 177.584 0.260 0.000 1.181 80 A CA 1.872 54.019 52.037 0.183 0.000 0.627 80 A CB -0.680 18.392 19.000 0.119 0.000 0.818 80 A HN 0.484 nan 8.150 nan 0.000 0.445 81 N N 0.382 119.209 118.700 0.212 0.000 2.216 81 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 81 N C 1.050 176.693 175.510 0.222 0.000 1.017 81 N CA 1.397 54.623 53.050 0.292 0.000 0.861 81 N CB -0.403 38.169 38.487 0.142 0.000 0.986 81 N HN 0.441 nan 8.380 nan 0.000 0.428 82 D N 0.529 120.993 120.400 0.106 0.000 2.117 82 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 82 D C 2.091 178.435 176.300 0.074 0.000 0.982 82 D CA 0.502 54.540 54.000 0.063 0.000 0.828 82 D CB -0.204 40.613 40.800 0.029 0.000 0.967 82 D HN -0.019 nan 8.370 nan 0.000 0.464 83 V N 1.274 121.238 119.914 0.082 0.000 2.343 83 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 83 V C 2.475 178.541 176.094 -0.046 0.000 1.051 83 V CA 1.051 63.371 62.300 0.033 0.000 1.036 83 V CB -0.413 31.458 31.823 0.080 0.000 0.654 83 V HN 0.143 nan 8.190 nan 0.000 0.451 84 L N 0.908 122.130 121.223 -0.001 0.000 2.046 84 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 84 L C 2.419 179.257 176.870 -0.053 0.000 1.077 84 L CA 2.379 57.117 54.840 -0.170 0.000 0.747 84 L CB -1.048 41.002 42.059 -0.014 0.000 0.896 84 L HN 0.237 nan 8.230 nan 0.000 0.432 85 A N -1.070 121.864 122.820 0.189 0.000 1.930 85 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 85 A C 2.178 179.796 177.584 0.056 0.000 1.175 85 A CA 1.619 53.785 52.037 0.215 0.000 0.627 85 A CB -0.532 18.603 19.000 0.225 0.000 0.815 85 A HN 0.596 nan 8.150 nan 0.000 0.443 86 E N -0.424 119.782 120.200 0.010 0.000 2.051 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 86 E C 1.981 178.546 176.600 -0.057 0.000 0.991 86 E CA 1.150 57.538 56.400 -0.021 0.000 0.799 86 E CB -0.101 29.583 29.700 -0.027 0.000 0.748 86 E HN 0.519 nan 8.360 nan 0.000 0.449 87 E N 0.243 120.364 120.200 -0.131 0.000 2.072 87 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 87 E C 2.237 178.762 176.600 -0.124 0.000 0.985 87 E CA 0.642 56.927 56.400 -0.192 0.000 0.801 87 E CB -0.491 28.976 29.700 -0.389 0.000 0.750 87 E HN 0.301 nan 8.360 nan 0.000 0.452 88 C N 0.948 120.181 119.300 -0.111 0.000 2.425 88 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 88 C C 2.811 177.831 174.990 0.050 0.000 1.280 88 C CA 0.750 59.771 59.018 0.006 0.000 1.744 88 C CB -1.028 26.690 27.740 -0.037 0.000 1.989 88 C HN 0.471 nan 8.230 nan 0.000 0.491 89 A N 0.343 123.176 122.820 0.022 0.000 2.070 89 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 89 A C 2.081 179.678 177.584 0.022 0.000 1.159 89 A CA 1.459 53.509 52.037 0.022 0.000 0.656 89 A CB -0.411 18.599 19.000 0.017 0.000 0.800 89 A HN 0.731 nan 8.150 nan 0.000 0.453 90 K N -1.816 118.601 120.400 0.028 0.000 2.288 90 K HA 0.021 4.341 4.320 -0.000 0.000 0.201 90 K C 0.637 177.266 176.600 0.049 0.000 1.048 90 K CA 0.852 57.158 56.287 0.031 0.000 0.956 90 K CB 0.137 32.652 32.500 0.024 0.000 0.746 90 K HN 0.164 nan 8.250 nan 0.000 0.461 91 R N -0.060 120.492 120.500 0.087 0.000 2.640 91 R HA 0.095 4.435 4.340 -0.000 0.000 0.240 91 R C -2.425 173.867 176.300 -0.013 0.000 1.519 91 R CA -1.158 54.958 56.100 0.027 0.000 1.570 91 R CB 0.616 30.933 30.300 0.028 0.000 1.446 91 R HN -0.101 nan 8.270 nan 0.000 0.738 92 P HA -0.149 nan 4.420 nan 0.000 0.226 92 P C -0.020 177.237 177.300 -0.070 0.000 1.146 92 P CA 1.160 64.246 63.100 -0.023 0.000 0.773 92 P CB 0.380 32.074 31.700 -0.011 0.000 0.772 93 D N -1.245 119.091 120.400 -0.107 0.000 2.349 93 D HA -0.036 4.604 4.640 -0.000 0.000 0.215 93 D C 1.534 177.713 176.300 -0.202 0.000 1.016 93 D CA 0.264 54.188 54.000 -0.127 0.000 0.870 93 D CB -0.018 40.716 40.800 -0.110 0.000 0.917 93 D HN 0.125 nan 8.370 nan 0.000 0.524 94 R N -0.695 119.612 120.500 -0.322 0.000 2.507 94 R HA 0.255 4.595 4.340 -0.000 0.000 0.230 94 R C -0.076 175.857 176.300 -0.613 0.000 0.897 94 R CA -0.037 55.740 56.100 -0.538 0.000 1.006 94 R CB 0.461 30.271 30.300 -0.818 0.000 1.341 94 R HN 0.129 nan 8.270 nan 0.000 0.604 95 F N 1.176 121.046 119.950 -0.133 0.000 2.495 95 F HA 0.549 5.076 4.527 -0.000 0.000 0.327 95 F C 0.316 175.988 175.800 -0.212 0.000 1.103 95 F CA -0.914 56.979 58.000 -0.179 0.000 0.949 95 F CB 1.803 40.695 39.000 -0.179 0.000 1.142 95 F HN -0.378 nan 8.300 nan 0.000 0.457 96 L N 1.969 123.144 121.223 -0.080 0.000 2.257 96 L HA 0.949 5.289 4.340 -0.000 0.000 0.257 96 L C -0.711 175.909 176.870 -0.417 0.000 1.033 96 L CA -1.185 53.507 54.840 -0.248 0.000 0.835 96 L CB 2.233 44.094 42.059 -0.331 0.000 1.398 96 L HN 0.713 nan 8.230 nan 0.000 0.429 97 A N 0.321 122.794 122.820 -0.578 0.000 2.475 97 A HA 0.758 5.078 4.320 -0.000 0.000 0.301 97 A C -1.606 175.541 177.584 -0.728 0.000 1.059 97 A CA -0.359 51.174 52.037 -0.840 0.000 0.710 97 A CB 1.246 19.355 19.000 -1.486 0.000 1.288 97 A HN 0.499 nan 8.150 nan 0.000 0.408 98 F N 1.218 120.910 119.950 -0.429 0.000 2.443 98 F HA 0.586 5.112 4.527 -0.000 0.000 0.335 98 F C 0.936 176.714 175.800 -0.036 0.000 1.104 98 F CA -0.661 57.244 58.000 -0.158 0.000 1.013 98 F CB 2.016 40.942 39.000 -0.124 0.000 1.136 98 F HN 0.773 nan 8.300 nan 0.000 0.470 99 A N 2.463 125.547 122.820 0.440 0.000 2.340 99 A HA 0.701 5.021 4.320 -0.000 0.000 0.268 99 A C -0.433 177.264 177.584 0.188 0.000 1.100 99 A CA -0.409 51.906 52.037 0.464 0.000 0.803 99 A CB 0.384 19.626 19.000 0.404 0.000 1.043 99 A HN 0.821 nan 8.150 nan 0.000 0.488 100 A N 1.943 124.861 122.820 0.163 0.000 2.301 100 A HA 0.672 4.992 4.320 -0.000 0.000 0.312 100 A C -0.462 177.131 177.584 0.015 0.000 1.182 100 A CA -0.361 51.698 52.037 0.038 0.000 0.826 100 A CB 0.188 19.210 19.000 0.036 0.000 1.134 100 A HN 0.808 nan 8.150 nan 0.000 0.501 101 L N 3.766 124.960 121.223 -0.049 0.000 2.386 101 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 101 L C -2.224 174.592 176.870 -0.090 0.000 0.993 101 L CA -1.919 52.880 54.840 -0.069 0.000 0.819 101 L CB 2.935 44.926 42.059 -0.114 0.000 1.294 101 L HN 0.520 nan 8.230 nan 0.000 0.414 102 P HA 0.158 nan 4.420 nan 0.000 0.225 102 P C 0.542 177.804 177.300 -0.064 0.000 1.830 102 P CA -0.183 62.888 63.100 -0.048 0.000 1.051 102 P CB 0.323 32.007 31.700 -0.027 0.000 1.929 103 L N 1.217 122.384 121.223 -0.093 0.000 2.633 103 L HA -0.133 4.207 4.340 -0.000 0.000 0.235 103 L C 2.329 179.287 176.870 0.146 0.000 1.163 103 L CA 0.654 55.451 54.840 -0.072 0.000 0.859 103 L CB -0.458 41.437 42.059 -0.273 0.000 0.973 103 L HN 0.224 nan 8.230 nan 0.000 0.451 104 Q N -0.999 118.858 119.800 0.095 0.000 2.472 104 Q HA -0.049 4.291 4.340 -0.000 0.000 0.208 104 Q C 0.098 176.130 176.000 0.053 0.000 0.958 104 Q CA 0.624 56.494 55.803 0.112 0.000 0.932 104 Q CB -0.093 28.689 28.738 0.074 0.000 1.007 104 Q HN 0.299 nan 8.270 nan 0.000 0.508 105 D N 0.630 121.041 120.400 0.018 0.000 2.378 105 D HA 0.239 4.879 4.640 -0.000 0.000 0.265 105 D C -2.159 174.112 176.300 -0.048 0.000 1.229 105 D CA -2.015 51.972 54.000 -0.021 0.000 0.914 105 D CB 1.754 42.544 40.800 -0.017 0.000 1.140 105 D HN -0.245 nan 8.370 nan 0.000 0.516 106 P HA -0.172 nan 4.420 nan 0.000 0.217 106 P C 0.878 178.150 177.300 -0.047 0.000 1.162 106 P CA 1.183 64.214 63.100 -0.115 0.000 0.901 106 P CB 0.464 32.023 31.700 -0.234 0.000 0.793 107 D N -1.044 119.337 120.400 -0.033 0.000 2.104 107 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 107 D C 2.018 178.322 176.300 0.006 0.000 0.994 107 D CA 1.731 55.730 54.000 -0.001 0.000 0.830 107 D CB -0.941 39.854 40.800 -0.008 0.000 0.959 107 D HN 0.089 nan 8.370 nan 0.000 0.452 108 A N 1.061 123.874 122.820 -0.010 0.000 1.902 108 A HA -0.049 4.270 4.320 -0.000 0.000 0.217 108 A C 2.327 179.907 177.584 -0.007 0.000 1.181 108 A CA 2.270 54.302 52.037 -0.008 0.000 0.623 108 A CB -0.710 18.281 19.000 -0.014 0.000 0.818 108 A HN 0.242 nan 8.150 nan 0.000 0.443 109 A N -1.012 121.788 122.820 -0.034 0.000 1.902 109 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 109 A C 2.298 179.928 177.584 0.077 0.000 1.181 109 A CA 2.284 54.285 52.037 -0.059 0.000 0.623 109 A CB -1.244 17.597 19.000 -0.264 0.000 0.818 109 A HN 0.429 nan 8.150 nan 0.000 0.443 110 T N -0.001 114.641 114.554 0.147 0.000 2.746 110 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 110 T C 1.759 176.521 174.700 0.104 0.000 1.039 110 T CA 1.677 63.916 62.100 0.230 0.000 1.142 110 T CB -0.247 68.727 68.868 0.177 0.000 0.866 110 T HN 0.664 nan 8.240 nan 0.000 0.444 111 E N 0.560 120.794 120.200 0.057 0.000 2.077 111 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 111 E C 2.327 178.936 176.600 0.015 0.000 0.989 111 E CA 1.042 57.457 56.400 0.025 0.000 0.800 111 E CB -0.089 29.618 29.700 0.011 0.000 0.746 111 E HN 0.353 nan 8.360 nan 0.000 0.452 112 E N 0.966 121.176 120.200 0.017 0.000 2.150 112 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 112 E C 1.863 178.466 176.600 0.005 0.000 0.985 112 E CA 0.504 56.903 56.400 -0.002 0.000 0.814 112 E CB -0.116 29.583 29.700 -0.001 0.000 0.752 112 E HN 0.134 nan 8.360 nan 0.000 0.466 113 L N 0.638 121.898 121.223 0.062 0.000 2.056 113 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 113 L C 2.061 178.950 176.870 0.031 0.000 1.078 113 L CA 1.848 56.738 54.840 0.082 0.000 0.749 113 L CB -0.599 41.553 42.059 0.155 0.000 0.901 113 L HN 0.171 nan 8.230 nan 0.000 0.433 114 Q N -0.789 119.022 119.800 0.019 0.000 2.084 114 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 114 Q C 2.388 178.371 176.000 -0.028 0.000 0.978 114 Q CA 1.901 57.704 55.803 -0.000 0.000 0.844 114 Q CB -0.320 28.418 28.738 0.001 0.000 0.898 114 Q HN 0.488 nan 8.270 nan 0.000 0.426 115 R N 0.183 120.654 120.500 -0.048 0.000 2.073 115 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 115 R C 2.274 178.474 176.300 -0.166 0.000 1.134 115 R CA 1.667 57.714 56.100 -0.088 0.000 0.952 115 R CB -0.363 29.884 30.300 -0.089 0.000 0.850 115 R HN 0.309 nan 8.270 nan 0.000 0.433 116 C N -0.223 118.940 119.300 -0.227 0.000 2.413 116 C HA -0.067 4.393 4.460 -0.000 0.000 0.276 116 C C 2.656 177.492 174.990 -0.257 0.000 1.236 116 C CA 0.636 59.361 59.018 -0.488 0.000 1.735 116 C CB -0.606 26.878 27.740 -0.427 0.000 2.031 116 C HN 0.390 nan 8.230 nan 0.000 0.474 117 V N 1.632 121.521 119.914 -0.042 0.000 2.283 117 V HA -0.142 3.978 4.120 -0.000 0.000 0.243 117 V C 2.182 178.291 176.094 0.024 0.000 1.039 117 V CA 1.987 64.320 62.300 0.055 0.000 1.016 117 V CB -0.678 31.193 31.823 0.080 0.000 0.650 117 V HN 0.511 nan 8.190 nan 0.000 0.449 118 N N 0.398 119.096 118.700 -0.003 0.000 2.171 118 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 118 N C 1.459 176.959 175.510 -0.016 0.000 1.021 118 N CA 1.649 54.698 53.050 -0.002 0.000 0.854 118 N CB -0.263 38.221 38.487 -0.005 0.000 0.994 118 N HN 0.485 nan 8.380 nan 0.000 0.426 119 D N 0.266 120.637 120.400 -0.049 0.000 2.259 119 D HA 0.114 4.754 4.640 -0.000 0.000 0.216 119 D C 1.869 178.130 176.300 -0.065 0.000 0.961 119 D CA 0.378 54.345 54.000 -0.055 0.000 0.878 119 D CB 0.041 40.799 40.800 -0.070 0.000 1.009 119 D HN 0.178 nan 8.370 nan 0.000 0.490 120 L N -0.406 120.736 121.223 -0.135 0.000 2.585 120 L HA 0.282 4.621 4.340 -0.000 0.000 0.226 120 L C 1.231 178.151 176.870 0.083 0.000 1.113 120 L CA 0.308 55.073 54.840 -0.126 0.000 0.876 120 L CB 0.040 41.789 42.059 -0.517 0.000 1.072 120 L HN 0.090 nan 8.230 nan 0.000 0.468 121 G N 0.576 109.427 108.800 0.086 0.000 2.160 121 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 121 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 121 G C 0.250 175.335 174.900 0.309 0.000 1.008 121 G CA -0.245 44.953 45.100 0.163 0.000 0.724 121 G HN 0.266 nan 8.290 nan 0.000 0.514 122 F N -0.760 119.207 119.950 0.029 0.000 2.506 122 F HA 0.267 4.793 4.527 -0.000 0.000 0.351 122 F C 1.908 177.750 175.800 0.072 0.000 1.136 122 F CA -0.184 57.838 58.000 0.037 0.000 1.298 122 F CB 1.107 40.147 39.000 0.067 0.000 1.145 122 F HN 0.117 nan 8.300 nan 0.000 0.593 123 V N -0.007 120.020 119.914 0.189 0.000 3.542 123 V HA 0.618 4.738 4.120 -0.000 0.000 0.296 123 V C 0.496 176.860 176.094 0.449 0.000 1.364 123 V CA 0.612 63.056 62.300 0.239 0.000 1.118 123 V CB -0.501 31.385 31.823 0.104 0.000 0.972 123 V HN 0.949 nan 8.190 nan 0.000 0.430 124 G N -0.858 108.245 108.800 0.505 0.000 2.323 124 G HA2 0.668 4.627 3.960 -0.000 0.000 0.291 124 G HA3 0.668 4.627 3.960 -0.000 0.000 0.291 124 G C -1.373 173.819 174.900 0.486 0.000 1.278 124 G CA -0.047 45.401 45.100 0.579 0.000 0.860 124 G HN 1.142 nan 8.290 nan 0.000 0.504 125 A N -0.947 121.964 122.820 0.152 0.000 2.498 125 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 125 A C -1.391 175.865 177.584 -0.548 0.000 1.075 125 A CA -0.537 51.447 52.037 -0.089 0.000 0.714 125 A CB 1.940 20.891 19.000 -0.081 0.000 1.299 125 A HN 1.775 nan 8.150 nan 0.000 0.407 126 L N 2.198 123.139 121.223 -0.469 0.000 2.406 126 L HA 0.752 5.092 4.340 -0.000 0.000 0.272 126 L C -1.675 174.947 176.870 -0.414 0.000 0.980 126 L CA -0.592 53.925 54.840 -0.539 0.000 0.831 126 L CB 1.836 43.603 42.059 -0.486 0.000 1.253 126 L HN 0.497 nan 8.230 nan 0.000 0.406 127 V N 3.855 123.512 119.914 -0.428 0.000 2.588 127 V HA 0.393 4.513 4.120 -0.000 0.000 0.304 127 V C -0.300 175.771 176.094 -0.038 0.000 1.042 127 V CA -0.834 61.331 62.300 -0.225 0.000 0.877 127 V CB 1.969 33.673 31.823 -0.198 0.000 0.996 127 V HN 0.694 nan 8.190 nan 0.000 0.425 128 N N 4.505 123.173 118.700 -0.053 0.000 3.245 128 N HA 0.308 5.048 4.740 -0.000 0.000 0.296 128 N C 0.814 176.270 175.510 -0.090 0.000 1.254 128 N CA 0.857 53.878 53.050 -0.049 0.000 1.190 128 N CB 0.789 39.194 38.487 -0.136 0.000 1.460 128 N HN 1.078 nan 8.380 nan 0.000 0.538 129 G N 1.492 110.323 108.800 0.053 0.000 2.601 129 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 129 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 129 G C 0.008 174.957 174.900 0.081 0.000 1.294 129 G CA -0.106 45.056 45.100 0.104 0.000 0.912 129 G HN 0.466 nan 8.290 nan 0.000 0.574 130 F N 0.180 120.090 119.950 -0.067 0.000 2.586 130 F HA 0.619 5.146 4.527 -0.000 0.000 0.344 130 F C 0.653 176.345 175.800 -0.180 0.000 1.188 130 F CA -0.179 57.530 58.000 -0.485 0.000 1.359 130 F CB 0.047 38.440 39.000 -1.012 0.000 1.129 130 F HN 0.515 nan 8.300 nan 0.000 0.609 131 S N 0.623 116.406 115.700 0.138 0.000 2.638 131 S HA 0.425 4.895 4.470 -0.000 0.000 0.298 131 S C -0.695 174.041 174.600 0.226 0.000 1.111 131 S CA -0.838 57.471 58.200 0.182 0.000 1.027 131 S CB 1.481 64.820 63.200 0.231 0.000 1.064 131 S HN 0.686 nan 8.310 nan 0.000 0.525 132 Q N 1.213 121.111 119.800 0.164 0.000 2.309 132 Q HA 0.560 4.900 4.340 -0.000 0.000 0.264 132 Q C -0.902 175.150 176.000 0.086 0.000 1.008 132 Q CA -0.619 55.264 55.803 0.133 0.000 0.853 132 Q CB 1.693 30.508 28.738 0.127 0.000 1.314 132 Q HN 0.461 nan 8.270 nan 0.000 0.448 133 E N 0.695 120.933 120.200 0.064 0.000 2.366 133 E HA 0.431 4.781 4.350 -0.000 0.000 0.278 133 E C -0.006 176.613 176.600 0.032 0.000 0.923 133 E CA 0.397 56.826 56.400 0.048 0.000 0.761 133 E CB 1.754 31.486 29.700 0.054 0.000 1.231 133 E HN 0.676 nan 8.360 nan 0.000 0.443 134 G N 4.840 113.654 108.800 0.024 0.000 2.574 134 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.301 134 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.301 134 G C 0.579 175.488 174.900 0.016 0.000 1.166 134 G CA 1.050 46.159 45.100 0.016 0.000 0.971 134 G HN 0.704 nan 8.290 nan 0.000 0.542 135 D N 1.446 121.854 120.400 0.013 0.000 2.348 135 D HA 0.351 4.991 4.640 -0.000 0.000 0.216 135 D C 2.025 178.334 176.300 0.016 0.000 0.970 135 D CA 1.492 55.498 54.000 0.011 0.000 0.889 135 D CB -0.748 40.056 40.800 0.006 0.000 0.912 135 D HN 2.147 nan 8.370 nan 0.000 0.524 136 G N 0.118 108.932 108.800 0.022 0.000 2.187 136 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 136 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 136 G C 0.959 175.876 174.900 0.028 0.000 1.000 136 G CA 0.518 45.639 45.100 0.035 0.000 0.718 136 G HN 0.346 nan 8.290 nan 0.000 0.519 137 Q N -0.169 119.636 119.800 0.008 0.000 2.403 137 Q HA 0.131 4.471 4.340 -0.000 0.000 0.203 137 Q C 0.639 176.616 176.000 -0.038 0.000 0.932 137 Q CA 0.912 56.710 55.803 -0.007 0.000 0.945 137 Q CB 0.440 29.174 28.738 -0.007 0.000 1.045 137 Q HN 0.531 nan 8.270 nan 0.000 0.511 138 T N 3.316 117.841 114.554 -0.047 0.000 2.840 138 T HA 0.326 4.675 4.350 -0.000 0.000 0.287 138 T C -2.681 171.915 174.700 -0.174 0.000 0.991 138 T CA -1.378 60.666 62.100 -0.093 0.000 0.964 138 T CB 2.392 71.231 68.868 -0.048 0.000 0.954 138 T HN -0.029 nan 8.240 nan 0.000 0.438 139 P HA 0.232 nan 4.420 nan 0.000 0.276 139 P C -0.825 176.175 177.300 -0.499 0.000 1.253 139 P CA -0.348 62.263 63.100 -0.814 0.000 0.766 139 P CB 0.632 31.401 31.700 -1.552 0.000 0.845 140 L N 5.172 126.209 121.223 -0.310 0.000 2.255 140 L HA 0.336 4.676 4.340 -0.000 0.000 0.289 140 L C 0.307 176.897 176.870 -0.467 0.000 1.046 140 L CA -0.837 53.907 54.840 -0.159 0.000 0.816 140 L CB -0.152 41.966 42.059 0.099 0.000 1.197 140 L HN 0.340 nan 8.230 nan 0.000 0.427 141 Y N 1.418 121.565 120.300 -0.254 0.000 2.335 141 Y HA 0.154 4.703 4.550 -0.000 0.000 0.323 141 Y C 0.700 176.408 175.900 -0.320 0.000 1.224 141 Y CA -0.162 57.618 58.100 -0.534 0.000 1.241 141 Y CB 0.790 38.956 38.460 -0.491 0.000 1.235 141 Y HN 0.348 nan 8.280 nan 0.000 0.492 142 Y N -0.061 120.436 120.300 0.327 0.000 2.502 142 Y HA -0.081 4.469 4.550 -0.000 0.000 0.295 142 Y C 1.369 177.527 175.900 0.430 0.000 1.193 142 Y CA -0.080 58.099 58.100 0.131 0.000 1.295 142 Y CB 0.023 38.594 38.460 0.186 0.000 1.059 142 Y HN 0.645 nan 8.280 nan 0.000 0.514 143 D N -0.046 120.593 120.400 0.399 0.000 2.349 143 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 143 D C 0.449 176.909 176.300 0.265 0.000 1.016 143 D CA 0.172 54.317 54.000 0.241 0.000 0.870 143 D CB 0.048 40.917 40.800 0.115 0.000 0.917 143 D HN 0.305 nan 8.370 nan 0.000 0.524 144 L N 1.011 122.460 121.223 0.376 0.000 2.461 144 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 144 L C -1.114 175.939 176.870 0.305 0.000 1.197 144 L CA -1.362 53.669 54.840 0.319 0.000 0.836 144 L CB 0.243 42.514 42.059 0.353 0.000 1.105 144 L HN -0.260 nan 8.230 nan 0.000 0.477 145 P HA -0.257 nan 4.420 nan 0.000 0.216 145 P C 1.271 178.630 177.300 0.098 0.000 1.157 145 P CA 1.185 64.359 63.100 0.124 0.000 0.880 145 P CB -0.023 31.719 31.700 0.070 0.000 0.791 146 Q N -1.358 118.442 119.800 0.001 0.000 2.439 146 Q HA -0.183 4.157 4.340 -0.000 0.000 0.211 146 Q C 1.054 176.931 176.000 -0.205 0.000 0.978 146 Q CA 1.641 57.357 55.803 -0.145 0.000 0.897 146 Q CB -1.173 27.392 28.738 -0.289 0.000 0.956 146 Q HN 0.414 nan 8.270 nan 0.000 0.483 147 Y N -0.026 120.380 120.300 0.177 0.000 2.457 147 Y HA 0.219 4.769 4.550 -0.000 0.000 0.263 147 Y C 2.138 178.214 175.900 0.295 0.000 1.164 147 Y CA -0.490 57.730 58.100 0.200 0.000 1.274 147 Y CB 0.430 39.062 38.460 0.286 0.000 1.097 147 Y HN -0.023 nan 8.280 nan 0.000 0.523 148 R N 0.513 121.243 120.500 0.384 0.000 2.081 148 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 148 R C -0.799 175.649 176.300 0.247 0.000 1.131 148 R CA 1.197 57.514 56.100 0.361 0.000 0.960 148 R CB -1.928 28.524 30.300 0.254 0.000 0.856 148 R HN 0.315 nan 8.270 nan 0.000 0.436 149 P HA -0.126 nan 4.420 nan 0.000 0.216 149 P C 1.306 178.644 177.300 0.062 0.000 1.153 149 P CA 0.857 64.018 63.100 0.102 0.000 0.848 149 P CB -0.229 31.519 31.700 0.079 0.000 0.787 150 F N -0.928 118.985 119.950 -0.061 0.000 2.095 150 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 150 F C 1.865 177.520 175.800 -0.241 0.000 1.104 150 F CA 1.434 59.327 58.000 -0.178 0.000 1.232 150 F CB -1.163 37.679 39.000 -0.263 0.000 0.987 150 F HN -0.109 nan 8.300 nan 0.000 0.475 151 W N 0.522 121.655 121.300 -0.278 0.000 2.374 151 W HA -0.029 4.631 4.660 -0.001 0.000 0.288 151 W C 2.685 178.780 176.519 -0.706 0.000 1.218 151 W CA 1.003 58.035 57.345 -0.522 0.000 1.245 151 W CB -1.032 28.235 29.460 -0.322 0.000 1.126 151 W HN 0.164 nan 8.180 nan 0.000 0.545 152 G N -0.063 108.466 108.800 -0.450 0.000 2.422 152 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 152 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 152 G C 1.254 176.015 174.900 -0.232 0.000 1.146 152 G CA 1.363 46.174 45.100 -0.483 0.000 0.769 152 G HN 0.216 nan 8.290 nan 0.000 0.547 153 E N 0.160 120.223 120.200 -0.228 0.000 2.158 153 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 153 E C 2.585 179.055 176.600 -0.216 0.000 0.982 153 E CA 0.438 56.731 56.400 -0.179 0.000 0.823 153 E CB -0.256 29.352 29.700 -0.154 0.000 0.766 153 E HN 0.179 nan 8.360 nan 0.000 0.468 154 V N 0.968 120.662 119.914 -0.368 0.000 2.343 154 V HA -0.230 3.889 4.120 -0.000 0.000 0.247 154 V C 2.423 178.469 176.094 -0.079 0.000 1.051 154 V CA 2.231 64.376 62.300 -0.260 0.000 1.036 154 V CB -0.512 31.126 31.823 -0.308 0.000 0.654 154 V HN 0.403 nan 8.190 nan 0.000 0.451 155 E N 0.578 120.733 120.200 -0.076 0.000 2.106 155 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 155 E C 2.369 178.976 176.600 0.012 0.000 0.984 155 E CA 1.617 58.019 56.400 0.003 0.000 0.806 155 E CB -0.097 29.621 29.700 0.031 0.000 0.750 155 E HN 0.622 nan 8.360 nan 0.000 0.458 156 K N 0.984 121.376 120.400 -0.013 0.000 2.025 156 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 156 K C 2.059 178.665 176.600 0.010 0.000 1.049 156 K CA 1.462 57.753 56.287 0.007 0.000 0.933 156 K CB -1.086 31.412 32.500 -0.003 0.000 0.714 156 K HN 0.172 nan 8.250 nan 0.000 0.438 157 L N -0.054 121.168 121.223 -0.002 0.000 2.275 157 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 157 L C 0.735 177.626 176.870 0.036 0.000 1.119 157 L CA 0.747 55.597 54.840 0.017 0.000 0.790 157 L CB -0.431 41.636 42.059 0.014 0.000 0.919 157 L HN 0.599 nan 8.230 nan 0.000 0.443 158 D N 0.431 120.851 120.400 0.033 0.000 2.737 158 D HA -0.145 4.495 4.640 -0.000 0.000 0.238 158 D C -0.610 175.725 176.300 0.057 0.000 1.157 158 D CA 0.706 54.732 54.000 0.042 0.000 0.694 158 D CB -0.624 40.198 40.800 0.037 0.000 1.021 158 D HN 0.137 nan 8.370 nan 0.000 0.420 159 V N -1.735 118.228 119.914 0.082 0.000 2.823 159 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 159 V C -2.339 173.844 176.094 0.149 0.000 1.072 159 V CA -2.044 60.336 62.300 0.133 0.000 0.937 159 V CB 2.084 34.021 31.823 0.191 0.000 1.013 159 V HN -0.013 nan 8.190 nan 0.000 0.430 160 P HA 0.341 nan 4.420 nan 0.000 0.272 160 P C -1.301 176.145 177.300 0.243 0.000 1.230 160 P CA 0.072 63.258 63.100 0.143 0.000 0.788 160 P CB 0.284 31.996 31.700 0.021 0.000 0.949 161 F N 2.298 122.291 119.950 0.072 0.000 2.460 161 F HA 0.399 4.926 4.527 -0.000 0.000 0.341 161 F C -1.091 174.728 175.800 0.032 0.000 1.130 161 F CA -0.945 57.110 58.000 0.093 0.000 0.962 161 F CB 0.724 39.889 39.000 0.274 0.000 1.171 161 F HN 0.218 nan 8.300 nan 0.000 0.436 162 Y N 7.606 127.671 120.300 -0.392 0.000 2.477 162 Y HA 0.404 4.954 4.550 -0.000 0.000 0.349 162 Y C -0.745 175.056 175.900 -0.166 0.000 0.977 162 Y CA -0.997 56.943 58.100 -0.266 0.000 1.214 162 Y CB 0.875 39.004 38.460 -0.551 0.000 1.124 162 Y HN 0.590 nan 8.280 nan 0.000 0.521 163 L N 7.576 129.001 121.223 0.337 0.000 2.334 163 L HA 0.183 4.523 4.340 -0.000 0.000 0.286 163 L C -0.355 176.725 176.870 0.350 0.000 1.108 163 L CA 0.134 55.207 54.840 0.389 0.000 0.875 163 L CB -0.553 41.739 42.059 0.387 0.000 1.246 163 L HN 0.624 nan 8.230 nan 0.000 0.439 164 H N 5.512 124.693 119.070 0.185 0.000 2.505 164 H HA 0.467 5.023 4.556 -0.000 0.000 0.355 164 H C -2.466 172.817 175.328 -0.076 0.000 1.179 164 H CA -1.892 54.209 56.048 0.089 0.000 1.343 164 H CB 1.768 31.485 29.762 -0.075 0.000 1.501 164 H HN 0.398 nan 8.280 nan 0.000 0.569 165 P HA 0.253 nan 4.420 nan 0.000 0.276 165 P C -1.036 175.778 177.300 -0.810 0.000 1.261 165 P CA -0.254 62.417 63.100 -0.716 0.000 0.800 165 P CB 0.927 31.997 31.700 -1.051 0.000 1.066 166 R N -0.806 119.261 120.500 -0.720 0.000 2.690 166 R HA 0.464 4.804 4.340 -0.000 0.000 0.269 166 R C -1.216 175.035 176.300 -0.081 0.000 1.037 166 R CA -0.926 54.881 56.100 -0.489 0.000 0.877 166 R CB 0.537 30.586 30.300 -0.419 0.000 1.255 166 R HN 0.137 nan 8.270 nan 0.000 0.467 167 N N 1.800 120.645 118.700 0.241 0.000 2.503 167 N HA 0.341 5.081 4.740 -0.000 0.000 0.267 167 N C -2.180 173.500 175.510 0.283 0.000 1.214 167 N CA -1.337 51.908 53.050 0.325 0.000 0.959 167 N CB 0.903 39.562 38.487 0.286 0.000 1.142 167 N HN 0.488 nan 8.380 nan 0.000 0.455 168 P HA 0.158 nan 4.420 nan 0.000 0.274 168 P C -0.067 177.433 177.300 0.333 0.000 1.246 168 P CA -0.278 63.087 63.100 0.442 0.000 0.795 168 P CB 0.973 32.881 31.700 0.346 0.000 1.006 169 L N 2.024 123.418 121.223 0.284 0.000 2.467 169 L HA 0.060 4.400 4.340 -0.000 0.000 0.270 169 L C -1.040 175.895 176.870 0.109 0.000 1.205 169 L CA -1.482 53.458 54.840 0.167 0.000 0.828 169 L CB -0.350 41.751 42.059 0.069 0.000 1.101 169 L HN 0.271 nan 8.230 nan 0.000 0.479 170 P HA -0.245 nan 4.420 nan 0.000 0.216 170 P C 1.263 178.589 177.300 0.042 0.000 1.157 170 P CA 1.222 64.355 63.100 0.054 0.000 0.880 170 P CB -0.007 31.710 31.700 0.027 0.000 0.791 171 Q N -0.854 118.961 119.800 0.025 0.000 2.364 171 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 171 Q C 0.249 176.255 176.000 0.010 0.000 0.977 171 Q CA 1.404 57.213 55.803 0.009 0.000 0.885 171 Q CB -0.803 27.933 28.738 -0.004 0.000 0.941 171 Q HN 0.337 nan 8.270 nan 0.000 0.464 172 D N 0.429 120.846 120.400 0.029 0.000 2.559 172 D HA 0.176 4.815 4.640 -0.000 0.000 0.234 172 D C -0.055 176.298 176.300 0.089 0.000 1.226 172 D CA -0.011 54.011 54.000 0.036 0.000 0.830 172 D CB 0.827 41.641 40.800 0.022 0.000 1.028 172 D HN 0.099 nan 8.370 nan 0.000 0.492 173 S N -0.367 115.391 115.700 0.096 0.000 2.900 173 S HA 0.130 4.600 4.470 -0.000 0.000 0.253 173 S C 1.689 176.334 174.600 0.074 0.000 1.029 173 S CA -0.510 57.800 58.200 0.182 0.000 1.096 173 S CB 0.973 64.329 63.200 0.259 0.000 1.067 173 S HN 0.139 nan 8.310 nan 0.000 0.610 174 R N 1.253 121.749 120.500 -0.007 0.000 2.139 174 R HA -0.025 4.314 4.340 -0.000 0.000 0.243 174 R C 1.938 178.176 176.300 -0.103 0.000 1.145 174 R CA 1.214 57.291 56.100 -0.039 0.000 0.976 174 R CB -0.472 29.804 30.300 -0.040 0.000 0.866 174 R HN 0.428 nan 8.270 nan 0.000 0.449 175 I N 0.316 120.743 120.570 -0.239 0.000 2.567 175 I HA -0.280 3.890 4.170 -0.000 0.000 0.257 175 I C 0.781 176.672 176.117 -0.378 0.000 1.184 175 I CA 1.422 62.504 61.300 -0.364 0.000 1.451 175 I CB 0.122 37.801 38.000 -0.534 0.000 1.089 175 I HN 0.176 nan 8.210 nan 0.000 0.441 176 Y N -0.353 119.931 120.300 -0.027 0.000 2.468 176 Y HA 0.152 4.702 4.550 -0.000 0.000 0.268 176 Y C 0.529 176.402 175.900 -0.045 0.000 1.177 176 Y CA -0.825 57.249 58.100 -0.043 0.000 1.265 176 Y CB -0.253 38.181 38.460 -0.043 0.000 1.103 176 Y HN 0.085 nan 8.280 nan 0.000 0.522 177 D N 0.497 120.936 120.400 0.065 0.000 2.472 177 D HA 0.238 4.877 4.640 -0.000 0.000 0.248 177 D C 1.244 177.554 176.300 0.017 0.000 1.174 177 D CA 1.876 55.885 54.000 0.016 0.000 0.883 177 D CB 0.449 41.249 40.800 0.000 0.000 1.149 177 D HN 0.507 nan 8.370 nan 0.000 0.488 178 G N 3.820 112.547 108.800 -0.122 0.000 2.176 178 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 178 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 178 G C 0.337 174.828 174.900 -0.681 0.000 0.979 178 G CA 0.075 45.016 45.100 -0.265 0.000 0.641 178 G HN 0.700 nan 8.290 nan 0.000 0.530 179 H N 0.098 118.839 119.070 -0.549 0.000 2.439 179 H HA 0.200 4.755 4.556 -0.000 0.000 0.230 179 H C -1.738 172.924 175.328 -1.109 0.000 1.420 179 H CA -0.549 54.846 56.048 -1.090 0.000 1.305 179 H CB 1.567 31.126 29.762 -0.339 0.000 1.667 179 H HN 0.279 nan 8.280 nan 0.000 0.515 180 P HA -0.158 nan 4.420 nan 0.000 0.221 180 P C 1.148 178.217 177.300 -0.384 0.000 1.145 180 P CA 0.963 63.734 63.100 -0.549 0.000 0.795 180 P CB -0.195 31.253 31.700 -0.420 0.000 0.775 181 W N -0.509 120.781 121.300 -0.016 0.000 2.825 181 W HA 0.165 4.825 4.660 -0.000 0.000 0.243 181 W C 1.555 178.053 176.519 -0.035 0.000 1.293 181 W CA 0.064 57.390 57.345 -0.031 0.000 1.403 181 W CB -1.737 27.718 29.460 -0.008 0.000 1.134 181 W HN -0.176 nan 8.180 nan 0.000 0.666 182 L N 0.463 121.676 121.223 -0.016 0.000 2.554 182 L HA 0.228 4.568 4.340 -0.000 0.000 0.225 182 L C 1.179 177.889 176.870 -0.267 0.000 1.104 182 L CA -0.126 54.718 54.840 0.006 0.000 0.866 182 L CB -0.288 41.843 42.059 0.121 0.000 1.047 182 L HN -0.047 nan 8.230 nan 0.000 0.468 183 L N -0.681 120.324 121.223 -0.363 0.000 2.479 183 L HA 0.417 4.756 4.340 -0.000 0.000 0.248 183 L C 1.300 177.907 176.870 -0.437 0.000 1.205 183 L CA 0.436 54.997 54.840 -0.464 0.000 0.817 183 L CB 0.129 41.987 42.059 -0.334 0.000 1.162 183 L HN 0.245 nan 8.230 nan 0.000 0.486 184 G N 0.497 108.905 108.800 -0.653 0.000 2.539 184 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.256 184 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.256 184 G C -1.798 172.251 174.900 -1.418 0.000 1.233 184 G CA -0.009 44.241 45.100 -1.416 0.000 0.936 184 G HN 0.575 nan 8.290 nan 0.000 0.571 185 P HA -0.072 nan 4.420 nan 0.000 0.221 185 P C 1.701 178.831 177.300 -0.282 0.000 1.145 185 P CA 2.442 65.235 63.100 -0.512 0.000 0.795 185 P CB -0.338 31.166 31.700 -0.327 0.000 0.775 186 T N -2.430 111.998 114.554 -0.211 0.000 2.746 186 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 186 T C 1.311 176.078 174.700 0.111 0.000 1.039 186 T CA 1.341 63.424 62.100 -0.028 0.000 1.142 186 T CB -0.251 68.635 68.868 0.030 0.000 0.866 186 T HN 0.333 nan 8.240 nan 0.000 0.444 187 W N -1.246 119.948 121.300 -0.177 0.000 5.075 187 W HA 0.297 4.957 4.660 -0.000 0.000 0.157 187 W C 2.056 178.523 176.519 -0.087 0.000 1.039 187 W CA 0.329 57.618 57.345 -0.094 0.000 1.759 187 W CB -0.538 28.913 29.460 -0.015 0.000 0.514 187 W HN 0.157 nan 8.180 nan 0.000 1.081 188 A N 1.461 124.251 122.820 -0.050 0.000 1.927 188 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 188 A C 1.819 179.433 177.584 0.049 0.000 1.185 188 A CA 2.163 54.142 52.037 -0.097 0.000 0.639 188 A CB -1.675 17.049 19.000 -0.461 0.000 0.820 188 A HN 0.415 nan 8.150 nan 0.000 0.451 189 F N -0.309 119.512 119.950 -0.215 0.000 2.126 189 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 189 F C 2.914 178.567 175.800 -0.245 0.000 1.096 189 F CA 0.529 58.383 58.000 -0.244 0.000 1.255 189 F CB -0.179 38.596 39.000 -0.375 0.000 0.997 189 F HN 0.371 nan 8.300 nan 0.000 0.479 190 A N -0.109 122.621 122.820 -0.150 0.000 1.873 190 A HA -0.285 4.034 4.320 -0.000 0.000 0.215 190 A C 1.907 179.365 177.584 -0.210 0.000 1.186 190 A CA 1.799 53.683 52.037 -0.255 0.000 0.616 190 A CB -0.944 17.761 19.000 -0.492 0.000 0.823 190 A HN 0.410 nan 8.150 nan 0.000 0.442 191 Q N 0.237 119.885 119.800 -0.253 0.000 2.030 191 Q HA -0.242 4.097 4.340 -0.000 0.000 0.204 191 Q C 1.886 177.922 176.000 0.060 0.000 0.986 191 Q CA 2.590 58.356 55.803 -0.061 0.000 0.843 191 Q CB -0.471 28.344 28.738 0.128 0.000 0.904 191 Q HN 0.595 nan 8.270 nan 0.000 0.420 192 E N -0.518 119.758 120.200 0.127 0.000 2.070 192 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 192 E C 1.813 178.548 176.600 0.225 0.000 1.004 192 E CA 2.322 58.852 56.400 0.217 0.000 0.805 192 E CB -0.657 29.196 29.700 0.255 0.000 0.744 192 E HN 0.543 nan 8.360 nan 0.000 0.451 193 T N 0.018 114.654 114.554 0.136 0.000 2.896 193 T HA 0.046 4.395 4.350 -0.000 0.000 0.263 193 T C 1.838 176.629 174.700 0.153 0.000 1.050 193 T CA 1.136 63.330 62.100 0.156 0.000 1.140 193 T CB -0.431 68.477 68.868 0.068 0.000 0.877 193 T HN 0.334 nan 8.240 nan 0.000 0.457 194 A N 1.216 124.073 122.820 0.061 0.000 1.902 194 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 194 A C 2.557 180.150 177.584 0.015 0.000 1.181 194 A CA 1.334 53.374 52.037 0.005 0.000 0.623 194 A CB -1.032 17.923 19.000 -0.075 0.000 0.818 194 A HN 0.345 nan 8.150 nan 0.000 0.443 195 V N -0.681 119.253 119.914 0.034 0.000 2.427 195 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 195 V C 2.373 178.505 176.094 0.064 0.000 1.051 195 V CA 2.245 64.545 62.300 -0.000 0.000 1.048 195 V CB -1.057 30.748 31.823 -0.030 0.000 0.666 195 V HN 0.829 nan 8.190 nan 0.000 0.456 196 H N 0.081 119.192 119.070 0.069 0.000 2.352 196 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 196 H C 2.269 177.706 175.328 0.182 0.000 1.097 196 H CA 1.356 57.499 56.048 0.159 0.000 1.311 196 H CB 0.094 30.062 29.762 0.343 0.000 1.377 196 H HN 0.429 nan 8.280 nan 0.000 0.504 197 A N 0.758 123.780 122.820 0.337 0.000 1.902 197 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 197 A C 2.450 180.176 177.584 0.237 0.000 1.181 197 A CA 1.384 53.620 52.037 0.331 0.000 0.623 197 A CB -0.779 18.377 19.000 0.260 0.000 0.818 197 A HN 0.449 nan 8.150 nan 0.000 0.443 198 L N -1.169 120.110 121.223 0.093 0.000 2.083 198 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 198 L C 2.858 179.834 176.870 0.176 0.000 1.083 198 L CA 1.356 56.239 54.840 0.071 0.000 0.752 198 L CB -0.492 41.471 42.059 -0.159 0.000 0.899 198 L HN 0.370 nan 8.230 nan 0.000 0.433 199 R N 0.040 120.607 120.500 0.111 0.000 2.081 199 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 199 R C 2.309 178.657 176.300 0.079 0.000 1.131 199 R CA 1.211 57.349 56.100 0.063 0.000 0.960 199 R CB -0.409 29.878 30.300 -0.022 0.000 0.856 199 R HN 0.320 nan 8.270 nan 0.000 0.436 200 L N 0.135 121.453 121.223 0.158 0.000 2.017 200 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 200 L C 2.596 179.438 176.870 -0.047 0.000 1.073 200 L CA 1.465 56.321 54.840 0.026 0.000 0.745 200 L CB -0.424 41.707 42.059 0.119 0.000 0.894 200 L HN 0.254 nan 8.230 nan 0.000 0.432 201 M N -0.440 119.289 119.600 0.214 0.000 2.067 201 M HA -0.176 4.303 4.480 -0.000 0.000 0.260 201 M C 2.534 178.636 176.300 -0.331 0.000 1.069 201 M CA 1.974 57.329 55.300 0.091 0.000 1.117 201 M CB -0.528 32.252 32.600 0.300 0.000 1.334 201 M HN 0.306 nan 8.290 nan 0.000 0.407 202 A N 0.233 122.907 122.820 -0.244 0.000 2.019 202 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 202 A C 2.209 179.618 177.584 -0.292 0.000 1.164 202 A CA 1.926 53.656 52.037 -0.512 0.000 0.644 202 A CB -0.882 18.021 19.000 -0.162 0.000 0.805 202 A HN 0.612 nan 8.150 nan 0.000 0.449 203 S N -1.644 113.938 115.700 -0.195 0.000 2.515 203 S HA 0.291 4.761 4.470 -0.000 0.000 0.231 203 S C 1.505 175.994 174.600 -0.184 0.000 0.987 203 S CA 1.224 59.340 58.200 -0.139 0.000 0.936 203 S CB -0.517 62.618 63.200 -0.109 0.000 0.766 203 S HN 1.952 nan 8.310 nan 0.000 0.528 204 G N 0.645 109.263 108.800 -0.303 0.000 2.157 204 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 204 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 204 G C 0.465 175.147 174.900 -0.363 0.000 0.979 204 G CA 0.346 45.272 45.100 -0.290 0.000 0.650 204 G HN 0.659 nan 8.290 nan 0.000 0.529 205 L N -0.192 120.713 121.223 -0.530 0.000 2.043 205 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 205 L C 2.344 178.791 176.870 -0.704 0.000 1.075 205 L CA 2.694 57.125 54.840 -0.682 0.000 0.752 205 L CB -0.555 40.840 42.059 -1.105 0.000 0.891 205 L HN 0.322 nan 8.230 nan 0.000 0.432 206 F N -0.907 118.836 119.950 -0.345 0.000 2.811 206 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 206 F C 1.949 177.699 175.800 -0.083 0.000 1.151 206 F CA 0.189 58.064 58.000 -0.208 0.000 1.412 206 F CB -0.362 38.523 39.000 -0.193 0.000 1.113 206 F HN 0.142 nan 8.300 nan 0.000 0.579 207 D N 0.445 120.819 120.400 -0.043 0.000 2.183 207 D HA -0.080 4.559 4.640 -0.000 0.000 0.205 207 D C 1.893 178.155 176.300 -0.063 0.000 0.962 207 D CA 0.990 55.009 54.000 0.031 0.000 0.849 207 D CB -0.133 40.674 40.800 0.012 0.000 0.978 207 D HN 0.362 nan 8.370 nan 0.000 0.488 208 E N -0.338 119.754 120.200 -0.181 0.000 2.112 208 E HA -0.053 4.296 4.350 -0.000 0.000 0.190 208 E C 0.270 176.511 176.600 -0.598 0.000 0.979 208 E CA 0.758 56.935 56.400 -0.370 0.000 0.814 208 E CB 0.263 29.713 29.700 -0.416 0.000 0.762 208 E HN 0.310 nan 8.360 nan 0.000 0.460 209 H N -0.299 118.745 119.070 -0.042 0.000 2.448 209 H HA 0.123 4.679 4.556 -0.000 0.000 0.237 209 H C -1.985 173.388 175.328 0.074 0.000 1.391 209 H CA -1.666 54.383 56.048 0.002 0.000 1.477 209 H CB 0.949 30.694 29.762 -0.028 0.000 1.520 209 H HN 0.116 nan 8.280 nan 0.000 0.502 210 P HA -0.071 nan 4.420 nan 0.000 0.228 210 P C 1.069 178.462 177.300 0.154 0.000 1.151 210 P CA 0.652 63.858 63.100 0.178 0.000 0.770 210 P CB 0.357 32.129 31.700 0.121 0.000 0.786 211 R N -0.870 119.715 120.500 0.142 0.000 2.317 211 R HA 0.228 4.568 4.340 -0.000 0.000 0.208 211 R C 0.978 177.341 176.300 0.105 0.000 0.914 211 R CA -0.300 55.863 56.100 0.105 0.000 1.060 211 R CB -0.254 30.099 30.300 0.088 0.000 1.015 211 R HN 0.251 nan 8.270 nan 0.000 0.498 212 L N 1.738 123.054 121.223 0.154 0.000 2.483 212 L HA 0.007 4.347 4.340 -0.000 0.000 0.276 212 L C 0.144 177.048 176.870 0.057 0.000 1.213 212 L CA 0.382 55.306 54.840 0.141 0.000 0.843 212 L CB 0.279 42.469 42.059 0.218 0.000 1.107 212 L HN 0.094 nan 8.230 nan 0.000 0.487 213 N N 3.720 122.444 118.700 0.040 0.000 2.483 213 N HA 0.407 5.147 4.740 -0.000 0.000 0.267 213 N C -0.986 174.497 175.510 -0.045 0.000 0.998 213 N CA -0.472 52.574 53.050 -0.007 0.000 0.918 213 N CB 1.944 40.430 38.487 -0.001 0.000 1.215 213 N HN 0.269 nan 8.380 nan 0.000 0.500 214 I N 3.240 123.638 120.570 -0.286 0.000 2.460 214 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 214 I C 0.533 176.491 176.117 -0.266 0.000 0.989 214 I CA -0.611 60.476 61.300 -0.355 0.000 1.173 214 I CB 1.454 38.867 38.000 -0.978 0.000 1.338 214 I HN 0.270 nan 8.210 nan 0.000 0.456 215 I N 6.072 126.540 120.570 -0.170 0.000 2.474 215 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 215 I C -0.631 175.232 176.117 -0.422 0.000 1.005 215 I CA -0.678 60.438 61.300 -0.307 0.000 1.113 215 I CB 2.262 39.947 38.000 -0.526 0.000 1.289 215 I HN 0.241 nan 8.210 nan 0.000 0.436 216 L N 4.369 125.443 121.223 -0.249 0.000 2.386 216 L HA 0.664 5.004 4.340 -0.000 0.000 0.271 216 L C 0.450 177.257 176.870 -0.106 0.000 0.993 216 L CA -0.529 54.261 54.840 -0.083 0.000 0.819 216 L CB 2.036 44.216 42.059 0.201 0.000 1.294 216 L HN 0.697 nan 8.230 nan 0.000 0.414 217 G N -1.093 107.714 108.800 0.012 0.000 2.532 217 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 217 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 217 G C -0.298 174.485 174.900 -0.195 0.000 1.349 217 G CA -0.492 44.533 45.100 -0.124 0.000 1.038 217 G HN 0.921 nan 8.290 nan 0.000 0.518 218 H N -1.698 117.414 119.070 0.071 0.000 2.655 218 H HA -0.149 4.407 4.556 -0.000 0.000 0.313 218 H C 0.982 176.315 175.328 0.009 0.000 1.141 218 H CA 0.371 56.414 56.048 -0.009 0.000 1.138 218 H CB -1.366 28.366 29.762 -0.050 0.000 1.446 218 H HN 0.378 nan 8.280 nan 0.000 0.415 219 M N -1.501 118.147 119.600 0.080 0.000 2.461 219 M HA -0.221 4.259 4.480 -0.000 0.000 0.203 219 M C 1.494 177.884 176.300 0.149 0.000 0.428 219 M CA 1.758 57.131 55.300 0.121 0.000 0.509 219 M CB -2.104 30.565 32.600 0.116 0.000 1.851 219 M HN 1.380 nan 8.290 nan 0.000 0.834 220 G N -0.265 108.631 108.800 0.160 0.000 2.141 220 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 220 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 220 G C 0.203 175.168 174.900 0.109 0.000 0.982 220 G CA 0.193 45.418 45.100 0.209 0.000 0.662 220 G HN 0.688 nan 8.290 nan 0.000 0.527 221 E N -2.104 118.144 120.200 0.081 0.000 2.539 221 E HA -0.294 4.056 4.350 -0.000 0.000 0.253 221 E C 1.790 178.329 176.600 -0.101 0.000 1.145 221 E CA 2.218 58.611 56.400 -0.011 0.000 0.738 221 E CB -1.852 27.851 29.700 0.006 0.000 1.308 221 E HN 2.414 nan 8.360 nan 0.000 0.409 222 G N -0.856 107.906 108.800 -0.064 0.000 2.217 222 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.246 222 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.246 222 G C 1.029 175.910 174.900 -0.032 0.000 0.990 222 G CA 0.422 45.479 45.100 -0.073 0.000 0.627 222 G HN 0.318 nan 8.290 nan 0.000 0.522 223 L N 0.784 121.953 121.223 -0.091 0.000 2.012 223 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 223 L C 0.571 177.331 176.870 -0.182 0.000 1.073 223 L CA 2.324 57.021 54.840 -0.239 0.000 0.748 223 L CB -1.359 40.377 42.059 -0.539 0.000 0.891 223 L HN 0.225 nan 8.230 nan 0.000 0.431 224 P HA -0.267 nan 4.420 nan 0.000 0.216 224 P C 1.466 178.856 177.300 0.149 0.000 1.157 224 P CA 1.580 64.762 63.100 0.136 0.000 0.880 224 P CB -0.125 31.724 31.700 0.248 0.000 0.791 225 Y N -0.841 119.484 120.300 0.041 0.000 2.274 225 Y HA -0.136 4.413 4.550 -0.000 0.000 0.290 225 Y C 1.809 177.744 175.900 0.059 0.000 1.145 225 Y CA 1.495 59.628 58.100 0.054 0.000 1.203 225 Y CB -0.226 38.267 38.460 0.054 0.000 0.984 225 Y HN -0.132 nan 8.280 nan 0.000 0.533 226 M N -1.092 118.603 119.600 0.158 0.000 2.333 226 M HA 0.076 4.556 4.480 -0.000 0.000 0.257 226 M C 1.639 177.962 176.300 0.039 0.000 1.078 226 M CA 0.191 55.549 55.300 0.097 0.000 1.005 226 M CB -0.171 32.498 32.600 0.116 0.000 1.444 226 M HN 0.388 nan 8.290 nan 0.000 0.496 227 M N 0.044 119.645 119.600 0.001 0.000 2.106 227 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 227 M C 1.897 178.260 176.300 0.105 0.000 1.068 227 M CA 2.028 57.309 55.300 -0.033 0.000 1.100 227 M CB -0.596 31.974 32.600 -0.050 0.000 1.351 227 M HN 0.444 nan 8.290 nan 0.000 0.404 228 W N 0.580 121.887 121.300 0.012 0.000 2.335 228 W HA -0.230 4.429 4.660 -0.000 0.000 0.311 228 W C 2.567 179.190 176.519 0.173 0.000 1.213 228 W CA 2.628 60.019 57.345 0.077 0.000 1.274 228 W CB -0.455 28.957 29.460 -0.081 0.000 1.148 228 W HN 0.260 nan 8.180 nan 0.000 0.498 229 R N 0.348 121.039 120.500 0.319 0.000 2.096 229 R HA -0.187 4.152 4.340 -0.000 0.000 0.235 229 R C 2.219 178.480 176.300 -0.066 0.000 1.127 229 R CA 2.215 58.391 56.100 0.126 0.000 0.968 229 R CB -0.719 29.727 30.300 0.244 0.000 0.861 229 R HN 0.318 nan 8.270 nan 0.000 0.440 230 I N 0.890 121.421 120.570 -0.066 0.000 2.194 230 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 230 I C 1.525 177.590 176.117 -0.088 0.000 1.093 230 I CA 1.520 62.728 61.300 -0.153 0.000 1.355 230 I CB -0.221 37.602 38.000 -0.295 0.000 1.046 230 I HN 0.281 nan 8.210 nan 0.000 0.413 231 D N -0.896 119.440 120.400 -0.106 0.000 2.338 231 D HA -0.052 4.587 4.640 -0.000 0.000 0.224 231 D C 1.807 177.818 176.300 -0.481 0.000 0.967 231 D CA 1.065 54.944 54.000 -0.202 0.000 0.896 231 D CB -0.147 40.453 40.800 -0.333 0.000 1.028 231 D HN 0.420 nan 8.370 nan 0.000 0.493 232 H N 0.738 119.440 119.070 -0.614 0.000 2.539 232 H HA 0.077 4.633 4.556 -0.000 0.000 0.267 232 H C 0.457 175.439 175.328 -0.578 0.000 0.982 232 H CA -0.118 55.446 56.048 -0.807 0.000 1.146 232 H CB 0.105 28.842 29.762 -1.707 0.000 1.382 232 H HN -0.025 nan 8.280 nan 0.000 0.577 233 R N 1.743 122.082 120.500 -0.267 0.000 2.585 233 R HA -0.071 4.269 4.340 -0.000 0.000 0.275 233 R C -0.388 175.898 176.300 -0.023 0.000 1.018 233 R CA -0.025 56.037 56.100 -0.063 0.000 1.072 233 R CB -0.255 30.037 30.300 -0.013 0.000 0.953 233 R HN 0.327 nan 8.270 nan 0.000 0.419 234 N N 0.795 119.552 118.700 0.094 0.000 2.740 234 N HA -0.225 4.515 4.740 -0.000 0.000 0.248 234 N C 0.676 176.191 175.510 0.007 0.000 1.062 234 N CA 1.044 54.170 53.050 0.127 0.000 0.704 234 N CB -1.371 37.116 38.487 0.000 0.000 0.968 234 N HN 0.807 nan 8.380 nan 0.000 0.547 235 A N 0.368 123.250 122.820 0.104 0.000 2.024 235 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 235 A C 1.938 179.573 177.584 0.086 0.000 1.164 235 A CA 1.474 53.547 52.037 0.060 0.000 0.643 235 A CB -0.774 18.312 19.000 0.143 0.000 0.806 235 A HN 0.728 nan 8.150 nan 0.000 0.451 236 W N -0.020 121.295 121.300 0.025 0.000 2.421 236 W HA 0.053 4.713 4.660 -0.001 0.000 0.270 236 W C -0.260 176.260 176.519 0.002 0.000 1.233 236 W CA 0.763 58.120 57.345 0.019 0.000 1.226 236 W CB -1.233 28.241 29.460 0.023 0.000 1.121 236 W HN 0.045 nan 8.180 nan 0.000 0.579 237 V N 4.700 124.203 119.914 -0.685 0.000 2.352 237 V HA 0.014 4.134 4.120 -0.000 0.000 0.253 237 V C 0.851 176.756 176.094 -0.315 0.000 1.083 237 V CA 0.004 61.891 62.300 -0.689 0.000 0.993 237 V CB 0.073 31.445 31.823 -0.751 0.000 1.111 237 V HN -0.097 nan 8.190 nan 0.000 0.490 238 K N 5.965 126.246 120.400 -0.198 0.000 3.006 238 K HA 0.364 4.683 4.320 -0.000 0.000 0.265 238 K C -0.458 176.065 176.600 -0.128 0.000 1.279 238 K CA 0.239 56.455 56.287 -0.119 0.000 1.229 238 K CB -0.184 32.284 32.500 -0.054 0.000 1.555 238 K HN 0.527 nan 8.250 nan 0.000 0.300 239 L N 1.445 122.569 121.223 -0.164 0.000 2.333 239 L HA 0.486 4.826 4.340 -0.000 0.000 0.263 239 L C -1.925 174.845 176.870 -0.165 0.000 1.014 239 L CA -2.097 52.651 54.840 -0.152 0.000 0.820 239 L CB 1.948 43.908 42.059 -0.165 0.000 1.352 239 L HN 0.154 nan 8.230 nan 0.000 0.421 240 P HA 0.321 nan 4.420 nan 0.000 0.274 240 P C -2.648 174.491 177.300 -0.269 0.000 1.231 240 P CA -1.075 61.910 63.100 -0.193 0.000 0.790 240 P CB -0.123 31.482 31.700 -0.159 0.000 0.951 241 P HA 0.186 nan 4.420 nan 0.000 0.269 241 P C 0.883 177.837 177.300 -0.576 0.000 1.217 241 P CA -0.125 62.608 63.100 -0.613 0.000 0.783 241 P CB 0.533 31.517 31.700 -1.193 0.000 0.898 242 R N 0.262 120.490 120.500 -0.454 0.000 2.276 242 R HA 0.045 4.385 4.340 -0.000 0.000 0.196 242 R C 0.467 176.664 176.300 -0.173 0.000 0.961 242 R CA 0.251 56.201 56.100 -0.250 0.000 1.024 242 R CB -0.345 29.880 30.300 -0.126 0.000 0.940 242 R HN 0.582 nan 8.270 nan 0.000 0.480 243 Y N -0.480 119.793 120.300 -0.044 0.000 2.330 243 Y HA 0.245 4.795 4.550 -0.000 0.000 0.341 243 Y C -1.667 174.197 175.900 -0.061 0.000 1.278 243 Y CA -3.160 54.911 58.100 -0.049 0.000 1.453 243 Y CB -0.661 37.763 38.460 -0.061 0.000 1.342 243 Y HN -0.239 nan 8.280 nan 0.000 0.590 244 P HA -0.060 nan 4.420 nan 0.000 0.216 244 P C 0.085 177.462 177.300 0.129 0.000 1.150 244 P CA 1.987 65.150 63.100 0.106 0.000 0.837 244 P CB -0.228 31.495 31.700 0.039 0.000 0.786 245 A N 0.365 123.289 122.820 0.172 0.000 2.555 245 A HA -0.034 4.286 4.320 -0.000 0.000 0.233 245 A C 1.414 179.161 177.584 0.271 0.000 1.060 245 A CA 0.487 52.599 52.037 0.124 0.000 0.759 245 A CB 0.238 19.169 19.000 -0.114 0.000 0.995 245 A HN -0.003 nan 8.150 nan 0.000 0.506 246 K N 1.180 121.713 120.400 0.222 0.000 2.314 246 K HA 0.043 4.363 4.320 -0.000 0.000 0.198 246 K C 0.839 177.518 176.600 0.132 0.000 1.045 246 K CA 0.953 57.329 56.287 0.148 0.000 0.988 246 K CB 0.058 32.617 32.500 0.099 0.000 0.783 246 K HN 0.754 nan 8.250 nan 0.000 0.484 247 R N -0.009 120.603 120.500 0.186 0.000 3.151 247 R HA 0.422 4.761 4.340 -0.000 0.000 0.231 247 R C -0.027 176.237 176.300 -0.060 0.000 1.511 247 R CA -0.885 55.188 56.100 -0.046 0.000 1.047 247 R CB 0.777 30.900 30.300 -0.295 0.000 1.565 247 R HN -0.136 nan 8.270 nan 0.000 0.513 248 R N -0.038 120.325 120.500 -0.227 0.000 2.528 248 R HA 0.215 4.555 4.340 -0.000 0.000 0.271 248 R C 0.658 176.823 176.300 -0.226 0.000 1.056 248 R CA -0.327 55.680 56.100 -0.154 0.000 1.117 248 R CB 0.367 30.595 30.300 -0.119 0.000 1.085 248 R HN 0.430 nan 8.270 nan 0.000 0.530 249 F N 1.333 121.269 119.950 -0.023 0.000 2.126 249 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 249 F C 2.487 178.271 175.800 -0.027 0.000 1.096 249 F CA 1.578 59.578 58.000 -0.001 0.000 1.255 249 F CB -0.236 38.716 39.000 -0.079 0.000 0.997 249 F HN 0.562 nan 8.300 nan 0.000 0.479 250 M N -0.857 118.827 119.600 0.140 0.000 2.213 250 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 250 M C 1.238 177.567 176.300 0.048 0.000 1.062 250 M CA 1.857 57.233 55.300 0.126 0.000 1.105 250 M CB -0.664 32.012 32.600 0.126 0.000 1.385 250 M HN -0.041 nan 8.290 nan 0.000 0.417 251 D N 0.593 120.917 120.400 -0.127 0.000 2.097 251 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 251 D C 1.979 178.154 176.300 -0.209 0.000 0.984 251 D CA 1.651 55.505 54.000 -0.243 0.000 0.826 251 D CB -0.552 39.969 40.800 -0.464 0.000 0.973 251 D HN 0.613 nan 8.370 nan 0.000 0.460 252 Y N -0.285 120.027 120.300 0.020 0.000 2.242 252 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 252 Y C 2.313 178.219 175.900 0.010 0.000 1.137 252 Y CA 0.246 58.330 58.100 -0.028 0.000 1.181 252 Y CB -0.301 38.163 38.460 0.008 0.000 0.989 252 Y HN -0.106 nan 8.280 nan 0.000 0.527 253 F N 1.412 121.337 119.950 -0.040 0.000 2.102 253 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 253 F C 1.754 177.534 175.800 -0.034 0.000 1.105 253 F CA 1.702 59.596 58.000 -0.177 0.000 1.239 253 F CB -0.769 38.099 39.000 -0.220 0.000 0.991 253 F HN 0.038 nan 8.300 nan 0.000 0.474 254 N N -0.440 118.252 118.700 -0.014 0.000 2.244 254 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 254 N C 1.475 176.899 175.510 -0.143 0.000 1.016 254 N CA 1.318 54.299 53.050 -0.115 0.000 0.866 254 N CB -0.092 38.380 38.487 -0.026 0.000 0.980 254 N HN 0.450 nan 8.380 nan 0.000 0.430 255 E N 0.067 120.214 120.200 -0.088 0.000 2.251 255 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 255 E C 0.544 177.071 176.600 -0.122 0.000 0.964 255 E CA 0.591 56.939 56.400 -0.086 0.000 0.868 255 E CB 0.243 29.924 29.700 -0.032 0.000 0.828 255 E HN 0.358 nan 8.360 nan 0.000 0.481 256 N N -0.855 117.767 118.700 -0.129 0.000 2.184 256 N HA 0.141 4.881 4.740 -0.000 0.000 0.206 256 N C -0.807 174.473 175.510 -0.383 0.000 1.151 256 N CA -0.050 52.836 53.050 -0.274 0.000 0.878 256 N CB 0.636 38.749 38.487 -0.624 0.000 1.014 256 N HN -0.086 nan 8.380 nan 0.000 0.512 257 F N 0.322 120.003 119.950 -0.450 0.000 2.538 257 F HA 0.473 5.000 4.527 -0.000 0.000 0.325 257 F C 0.394 175.807 175.800 -0.645 0.000 1.066 257 F CA -0.733 57.016 58.000 -0.419 0.000 0.946 257 F CB 1.192 39.954 39.000 -0.397 0.000 1.199 257 F HN -0.039 nan 8.300 nan 0.000 0.473 258 H N 2.545 121.562 119.070 -0.089 0.000 2.851 258 H HA 0.635 5.190 4.556 -0.000 0.000 0.372 258 H C -0.936 174.358 175.328 -0.056 0.000 1.158 258 H CA -0.755 55.234 56.048 -0.099 0.000 1.159 258 H CB 2.841 32.546 29.762 -0.096 0.000 1.757 258 H HN 0.606 nan 8.280 nan 0.000 0.546 259 I N -0.745 119.877 120.570 0.087 0.000 2.785 259 I HA 0.631 4.801 4.170 -0.000 0.000 0.302 259 I C 0.013 176.187 176.117 0.095 0.000 1.069 259 I CA -0.849 60.501 61.300 0.084 0.000 1.045 259 I CB 2.542 40.620 38.000 0.130 0.000 1.236 259 I HN 0.547 nan 8.210 nan 0.000 0.429 260 T N -0.823 113.774 114.554 0.072 0.000 2.940 260 T HA 0.395 4.744 4.350 -0.000 0.000 0.288 260 T C 0.773 175.529 174.700 0.094 0.000 1.045 260 T CA 0.053 62.212 62.100 0.098 0.000 1.018 260 T CB 1.570 70.511 68.868 0.123 0.000 1.151 260 T HN 0.833 nan 8.240 nan 0.000 0.529 261 T N -1.264 113.361 114.554 0.119 0.000 3.219 261 T HA 0.189 4.539 4.350 -0.000 0.000 0.249 261 T C 0.960 175.727 174.700 0.112 0.000 1.099 261 T CA -0.022 62.194 62.100 0.194 0.000 0.988 261 T CB -1.101 68.045 68.868 0.464 0.000 0.999 261 T HN 0.931 nan 8.240 nan 0.000 0.550 262 S N 0.943 116.644 115.700 0.002 0.000 2.563 262 S HA 0.344 4.813 4.470 -0.000 0.000 0.294 262 S C 1.647 176.190 174.600 -0.093 0.000 1.279 262 S CA -0.023 58.166 58.200 -0.018 0.000 1.069 262 S CB -0.315 62.812 63.200 -0.121 0.000 0.828 262 S HN 1.338 nan 8.310 nan 0.000 0.497 263 G N 2.039 110.716 108.800 -0.205 0.000 2.309 263 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.286 263 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.286 263 G C 0.154 174.652 174.900 -0.670 0.000 1.002 263 G CA 0.498 45.310 45.100 -0.480 0.000 0.786 263 G HN 0.991 nan 8.290 nan 0.000 0.511 264 N N -0.490 117.711 118.700 -0.832 0.000 2.711 264 N HA 0.263 5.002 4.740 -0.000 0.000 0.263 264 N C -0.151 174.972 175.510 -0.645 0.000 1.667 264 N CA -0.682 52.042 53.050 -0.542 0.000 0.785 264 N CB -0.055 38.316 38.487 -0.194 0.000 1.231 264 N HN 0.171 nan 8.380 nan 0.000 0.503 265 F N 0.963 120.517 119.950 -0.661 0.000 2.640 265 F HA 0.306 4.833 4.527 -0.000 0.000 0.354 265 F C 1.002 175.952 175.800 -1.417 0.000 1.213 265 F CA -0.777 56.248 58.000 -1.624 0.000 1.314 265 F CB 0.236 38.689 39.000 -0.912 0.000 1.679 265 F HN -0.067 nan 8.300 nan 0.000 0.622 266 R N 0.355 120.439 120.500 -0.693 0.000 2.451 266 R HA 0.302 4.642 4.340 -0.000 0.000 0.307 266 R C 0.621 177.110 176.300 0.316 0.000 0.965 266 R CA -0.267 55.776 56.100 -0.096 0.000 0.865 266 R CB 0.921 31.186 30.300 -0.059 0.000 1.174 266 R HN 0.214 nan 8.270 nan 0.000 0.455 267 T N 2.366 117.249 114.554 0.549 0.000 2.720 267 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 267 T C 0.988 175.872 174.700 0.307 0.000 1.037 267 T CA 1.755 64.165 62.100 0.517 0.000 1.144 267 T CB 0.050 69.153 68.868 0.392 0.000 0.864 267 T HN 0.547 nan 8.240 nan 0.000 0.444 268 Q N 0.572 120.504 119.800 0.221 0.000 2.084 268 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 268 Q C 2.629 178.735 176.000 0.176 0.000 0.978 268 Q CA 1.611 57.515 55.803 0.168 0.000 0.844 268 Q CB -0.697 28.117 28.738 0.127 0.000 0.898 268 Q HN 0.417 nan 8.270 nan 0.000 0.426 269 T N 0.835 115.493 114.554 0.173 0.000 2.746 269 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 269 T C 1.608 176.437 174.700 0.216 0.000 1.039 269 T CA 1.031 63.230 62.100 0.164 0.000 1.142 269 T CB -0.276 68.657 68.868 0.108 0.000 0.866 269 T HN 0.142 nan 8.240 nan 0.000 0.444 270 L N 1.008 122.405 121.223 0.290 0.000 2.056 270 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 270 L C 2.087 179.100 176.870 0.237 0.000 1.078 270 L CA 1.456 56.492 54.840 0.326 0.000 0.749 270 L CB -0.619 41.725 42.059 0.476 0.000 0.901 270 L HN 0.268 nan 8.230 nan 0.000 0.433 271 I N -0.463 120.231 120.570 0.206 0.000 2.226 271 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 271 I C 2.205 178.407 176.117 0.143 0.000 1.100 271 I CA 1.526 62.918 61.300 0.153 0.000 1.374 271 I CB -0.465 37.614 38.000 0.131 0.000 1.057 271 I HN 0.329 nan 8.210 nan 0.000 0.413 272 D N 1.098 121.594 120.400 0.160 0.000 2.097 272 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 272 D C 2.176 178.572 176.300 0.160 0.000 0.989 272 D CA 1.671 55.767 54.000 0.159 0.000 0.827 272 D CB 0.055 40.979 40.800 0.207 0.000 0.966 272 D HN 0.286 nan 8.370 nan 0.000 0.456 273 A N 0.285 123.213 122.820 0.180 0.000 1.902 273 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 273 A C 2.549 180.223 177.584 0.150 0.000 1.181 273 A CA 1.125 53.271 52.037 0.182 0.000 0.623 273 A CB -0.788 18.331 19.000 0.198 0.000 0.818 273 A HN 0.373 nan 8.150 nan 0.000 0.443 274 I N -0.374 120.282 120.570 0.143 0.000 2.286 274 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 274 I C 1.770 177.942 176.117 0.092 0.000 1.115 274 I CA 1.124 62.493 61.300 0.114 0.000 1.392 274 I CB -0.181 37.886 38.000 0.112 0.000 1.065 274 I HN 0.271 nan 8.210 nan 0.000 0.418 275 L N -0.167 121.111 121.223 0.093 0.000 2.599 275 L HA 0.005 4.345 4.340 -0.000 0.000 0.230 275 L C 1.990 178.908 176.870 0.079 0.000 1.141 275 L CA 0.305 55.189 54.840 0.073 0.000 0.877 275 L CB -0.197 41.899 42.059 0.062 0.000 1.009 275 L HN 0.220 nan 8.230 nan 0.000 0.447 276 E N -0.428 119.835 120.200 0.105 0.000 2.357 276 E HA 0.137 4.487 4.350 -0.000 0.000 0.202 276 E C 1.774 178.450 176.600 0.127 0.000 0.855 276 E CA 0.546 57.023 56.400 0.128 0.000 1.048 276 E CB 0.815 30.618 29.700 0.170 0.000 1.037 276 E HN 0.352 nan 8.360 nan 0.000 0.499 277 I N -0.153 120.481 120.570 0.107 0.000 4.187 277 I HA 0.215 4.385 4.170 -0.000 0.000 0.326 277 I C 0.155 176.275 176.117 0.005 0.000 1.302 277 I CA 0.780 62.095 61.300 0.024 0.000 1.196 277 I CB 0.834 38.791 38.000 -0.072 0.000 1.095 277 I HN 0.153 nan 8.210 nan 0.000 0.411 278 G N 0.526 109.353 108.800 0.045 0.000 2.719 278 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 278 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 278 G C 0.476 175.412 174.900 0.059 0.000 1.201 278 G CA -0.298 44.829 45.100 0.045 0.000 0.768 278 G HN 0.383 nan 8.290 nan 0.000 0.629 279 A N 0.399 123.263 122.820 0.073 0.000 2.024 279 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 279 A C 1.966 179.606 177.584 0.094 0.000 1.164 279 A CA 2.410 54.505 52.037 0.097 0.000 0.643 279 A CB -0.265 18.790 19.000 0.092 0.000 0.806 279 A HN 0.752 nan 8.150 nan 0.000 0.451 280 D N -0.704 119.737 120.400 0.068 0.000 2.350 280 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 280 D C 1.413 177.764 176.300 0.085 0.000 0.968 280 D CA 0.801 54.843 54.000 0.069 0.000 0.894 280 D CB -0.106 40.721 40.800 0.045 0.000 0.909 280 D HN 0.465 nan 8.370 nan 0.000 0.520 281 R N -0.227 120.308 120.500 0.059 0.000 2.613 281 R HA 0.351 4.691 4.340 -0.000 0.000 0.361 281 R C -0.028 176.329 176.300 0.095 0.000 1.072 281 R CA -0.116 56.015 56.100 0.052 0.000 1.089 281 R CB 1.049 31.257 30.300 -0.153 0.000 1.343 281 R HN 0.061 nan 8.270 nan 0.000 0.571 282 I N 1.633 122.282 120.570 0.131 0.000 2.433 282 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 282 I C -0.556 175.667 176.117 0.177 0.000 1.001 282 I CA -0.813 60.582 61.300 0.158 0.000 1.119 282 I CB 1.842 39.953 38.000 0.184 0.000 1.289 282 I HN -0.149 nan 8.210 nan 0.000 0.438 283 L N 5.459 126.784 121.223 0.171 0.000 2.362 283 L HA 0.488 4.828 4.340 -0.000 0.000 0.271 283 L C -0.502 176.452 176.870 0.139 0.000 1.002 283 L CA -0.756 54.182 54.840 0.165 0.000 0.818 283 L CB 2.085 44.251 42.059 0.178 0.000 1.298 283 L HN 0.394 nan 8.230 nan 0.000 0.420 284 F N 1.685 121.577 119.950 -0.097 0.000 2.459 284 F HA 0.496 5.023 4.527 -0.000 0.000 0.346 284 F C 0.228 176.016 175.800 -0.021 0.000 1.128 284 F CA 0.575 58.437 58.000 -0.231 0.000 1.268 284 F CB 0.896 39.556 39.000 -0.568 0.000 1.161 284 F HN 0.480 nan 8.300 nan 0.000 0.583 285 S N 1.765 116.913 115.700 -0.921 0.000 2.597 285 S HA 0.287 4.757 4.470 -0.000 0.000 0.274 285 S C 0.179 174.436 174.600 -0.571 0.000 1.132 285 S CA -0.141 57.701 58.200 -0.596 0.000 0.835 285 S CB 1.559 64.691 63.200 -0.114 0.000 1.092 285 S HN 0.836 nan 8.310 nan 0.000 0.457 286 T N -1.665 112.742 114.554 -0.245 0.000 3.026 286 T HA 0.299 4.649 4.350 -0.000 0.000 0.245 286 T C 0.298 175.178 174.700 0.300 0.000 1.004 286 T CA 1.093 63.240 62.100 0.079 0.000 1.069 286 T CB -0.120 68.807 68.868 0.099 0.000 1.005 286 T HN 0.601 nan 8.240 nan 0.000 0.472 287 D N -0.362 120.173 120.400 0.224 0.000 3.124 287 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 287 D C -0.412 176.148 176.300 0.434 0.000 1.092 287 D CA 0.451 54.650 54.000 0.332 0.000 0.939 287 D CB -1.684 39.337 40.800 0.369 0.000 1.088 287 D HN 0.676 nan 8.370 nan 0.000 0.432 288 W N 1.640 123.029 121.300 0.149 0.000 2.209 288 W HA 0.201 4.861 4.660 -0.000 0.000 0.344 288 W C -1.791 174.765 176.519 0.063 0.000 1.285 288 W CA -0.446 56.953 57.345 0.090 0.000 1.267 288 W CB 0.450 29.935 29.460 0.041 0.000 1.167 288 W HN 0.054 nan 8.180 nan 0.000 0.574 289 P HA -0.008 nan 4.420 nan 0.000 0.257 289 P C 0.773 177.593 177.300 -0.800 0.000 1.325 289 P CA 0.428 62.627 63.100 -1.501 0.000 0.850 289 P CB -0.248 30.460 31.700 -1.652 0.000 1.324 290 F N 0.235 120.116 119.950 -0.115 0.000 2.558 290 F HA 0.113 4.640 4.527 -0.000 0.000 0.298 290 F C 1.292 177.128 175.800 0.060 0.000 1.119 290 F CA 0.759 58.753 58.000 -0.010 0.000 1.451 290 F CB -0.103 38.922 39.000 0.041 0.000 1.091 290 F HN -0.131 nan 8.300 nan 0.000 0.563 291 E N 0.041 120.405 120.200 0.273 0.000 2.288 291 E HA 0.237 4.587 4.350 -0.000 0.000 0.268 291 E C -1.033 175.788 176.600 0.369 0.000 0.885 291 E CA -0.873 55.733 56.400 0.343 0.000 0.767 291 E CB 1.353 31.344 29.700 0.485 0.000 1.220 291 E HN -0.115 nan 8.360 nan 0.000 0.427 292 N N 1.391 120.225 118.700 0.223 0.000 2.513 292 N HA 0.148 4.888 4.740 -0.000 0.000 0.268 292 N C 1.280 176.891 175.510 0.168 0.000 1.180 292 N CA 0.014 53.165 53.050 0.169 0.000 0.948 292 N CB 0.666 38.878 38.487 -0.458 0.000 1.083 292 N HN 0.471 nan 8.380 nan 0.000 0.455 293 I N 0.825 121.462 120.570 0.112 0.000 2.286 293 I HA -0.283 3.886 4.170 -0.000 0.000 0.248 293 I C 1.813 177.785 176.117 -0.242 0.000 1.115 293 I CA 1.140 62.386 61.300 -0.091 0.000 1.392 293 I CB -0.117 37.682 38.000 -0.336 0.000 1.065 293 I HN 0.627 nan 8.210 nan 0.000 0.418 294 D N 0.052 120.195 120.400 -0.429 0.000 2.178 294 D HA -0.241 4.398 4.640 -0.000 0.000 0.202 294 D C 1.801 178.071 176.300 -0.051 0.000 0.974 294 D CA 1.533 55.199 54.000 -0.557 0.000 0.841 294 D CB -0.749 39.803 40.800 -0.413 0.000 0.953 294 D HN 0.525 nan 8.370 nan 0.000 0.478 295 H N 0.800 119.821 119.070 -0.082 0.000 2.321 295 H HA 0.008 4.564 4.556 -0.000 0.000 0.300 295 H C 2.384 177.524 175.328 -0.313 0.000 1.087 295 H CA 1.136 57.154 56.048 -0.050 0.000 1.319 295 H CB 0.168 29.995 29.762 0.109 0.000 1.379 295 H HN 0.278 nan 8.280 nan 0.000 0.501 296 A N 0.289 122.861 122.820 -0.413 0.000 1.858 296 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 296 A C 2.532 180.208 177.584 0.154 0.000 1.190 296 A CA 1.832 53.445 52.037 -0.706 0.000 0.617 296 A CB -0.832 17.951 19.000 -0.362 0.000 0.827 296 A HN 0.362 nan 8.150 nan 0.000 0.443 297 S N -0.454 115.370 115.700 0.208 0.000 2.355 297 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 297 S C 1.712 176.408 174.600 0.161 0.000 1.031 297 S CA 1.666 59.998 58.200 0.221 0.000 0.993 297 S CB -0.540 62.751 63.200 0.150 0.000 0.859 297 S HN 0.542 nan 8.310 nan 0.000 0.453 298 D N 0.066 120.544 120.400 0.131 0.000 2.117 298 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 298 D C 1.377 177.755 176.300 0.130 0.000 0.987 298 D CA 1.147 55.220 54.000 0.121 0.000 0.829 298 D CB -0.509 40.367 40.800 0.128 0.000 0.961 298 D HN 0.693 nan 8.370 nan 0.000 0.460 299 W N 0.782 122.105 121.300 0.038 0.000 2.355 299 W HA -0.198 4.461 4.660 -0.000 0.000 0.309 299 W C 2.057 178.659 176.519 0.137 0.000 1.206 299 W CA 0.892 58.287 57.345 0.083 0.000 1.284 299 W CB -0.837 28.684 29.460 0.101 0.000 1.145 299 W HN -0.077 nan 8.180 nan 0.000 0.502 300 F N 2.329 122.101 119.950 -0.297 0.000 2.171 300 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 300 F C 2.001 177.536 175.800 -0.442 0.000 1.090 300 F CA 2.189 59.819 58.000 -0.617 0.000 1.293 300 F CB -0.835 38.100 39.000 -0.107 0.000 1.013 300 F HN -0.151 nan 8.300 nan 0.000 0.486 301 N N 0.407 118.915 118.700 -0.321 0.000 2.289 301 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 301 N C 1.581 176.877 175.510 -0.358 0.000 1.016 301 N CA 1.340 54.191 53.050 -0.333 0.000 0.872 301 N CB -0.436 37.970 38.487 -0.135 0.000 0.973 301 N HN 0.399 nan 8.380 nan 0.000 0.433 302 A N -0.616 122.002 122.820 -0.336 0.000 2.431 302 A HA 0.123 4.442 4.320 -0.000 0.000 0.239 302 A C 0.985 178.381 177.584 -0.313 0.000 1.230 302 A CA -0.224 51.658 52.037 -0.259 0.000 0.928 302 A CB -0.049 18.875 19.000 -0.126 0.000 1.006 302 A HN 0.121 nan 8.150 nan 0.000 0.520 303 T N 0.805 115.032 114.554 -0.545 0.000 2.937 303 T HA 0.144 4.493 4.350 -0.000 0.000 0.316 303 T C 0.523 175.063 174.700 -0.266 0.000 1.079 303 T CA 0.348 62.170 62.100 -0.463 0.000 1.131 303 T CB 0.147 68.553 68.868 -0.771 0.000 1.000 303 T HN 0.235 nan 8.240 nan 0.000 0.549 304 S N 5.103 120.736 115.700 -0.112 0.000 4.120 304 S HA 0.305 4.775 4.470 -0.000 0.000 0.215 304 S C 0.354 174.925 174.600 -0.049 0.000 1.347 304 S CA -0.552 57.611 58.200 -0.063 0.000 0.889 304 S CB -1.484 61.715 63.200 -0.002 0.000 1.585 304 S HN 0.614 nan 8.310 nan 0.000 0.447 305 I N -2.207 118.305 120.570 -0.096 0.000 3.239 305 I HA 0.909 5.079 4.170 -0.000 0.000 0.314 305 I C -0.189 175.884 176.117 -0.073 0.000 1.126 305 I CA -1.938 59.325 61.300 -0.061 0.000 0.973 305 I CB 1.405 39.371 38.000 -0.056 0.000 1.252 305 I HN 0.175 nan 8.210 nan 0.000 0.463 306 A N 1.734 124.530 122.820 -0.041 0.000 2.462 306 A HA 0.227 4.546 4.320 -0.000 0.000 0.243 306 A C 0.970 178.518 177.584 -0.060 0.000 1.076 306 A CA -0.202 51.811 52.037 -0.039 0.000 0.773 306 A CB 0.192 19.184 19.000 -0.014 0.000 1.010 306 A HN 0.832 nan 8.150 nan 0.000 0.493 307 E N 1.796 121.958 120.200 -0.063 0.000 2.160 307 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 307 E C 2.257 178.830 176.600 -0.045 0.000 0.991 307 E CA 1.566 57.922 56.400 -0.074 0.000 0.810 307 E CB -0.548 29.113 29.700 -0.064 0.000 0.742 307 E HN 0.789 nan 8.360 nan 0.000 0.466 308 A N 1.591 124.398 122.820 -0.023 0.000 1.933 308 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 308 A C 1.767 179.360 177.584 0.016 0.000 1.175 308 A CA 1.770 53.806 52.037 -0.002 0.000 0.628 308 A CB -0.271 18.732 19.000 0.004 0.000 0.814 308 A HN 0.060 nan 8.150 nan 0.000 0.444 309 D N -1.073 119.337 120.400 0.016 0.000 2.194 309 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 309 D C 2.044 178.392 176.300 0.080 0.000 0.964 309 D CA 0.737 54.768 54.000 0.051 0.000 0.846 309 D CB -0.304 40.526 40.800 0.050 0.000 0.962 309 D HN 0.466 nan 8.370 nan 0.000 0.490 310 R N 0.665 121.163 120.500 -0.003 0.000 2.096 310 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 310 R C 2.002 178.379 176.300 0.127 0.000 1.127 310 R CA 0.793 56.864 56.100 -0.048 0.000 0.968 310 R CB -0.091 30.034 30.300 -0.291 0.000 0.861 310 R HN 0.011 nan 8.270 nan 0.000 0.440 311 V N 1.258 121.207 119.914 0.060 0.000 2.358 311 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 311 V C 2.187 178.343 176.094 0.103 0.000 1.047 311 V CA 1.809 64.150 62.300 0.069 0.000 1.035 311 V CB -0.340 31.500 31.823 0.029 0.000 0.658 311 V HN 0.357 nan 8.190 nan 0.000 0.452 312 K N -0.122 120.341 120.400 0.106 0.000 2.001 312 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 312 K C 2.079 178.770 176.600 0.151 0.000 1.048 312 K CA 1.612 57.965 56.287 0.111 0.000 0.932 312 K CB -0.313 32.244 32.500 0.095 0.000 0.715 312 K HN 0.359 nan 8.250 nan 0.000 0.437 313 I N 0.678 121.377 120.570 0.215 0.000 2.286 313 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 313 I C 2.404 178.624 176.117 0.172 0.000 1.115 313 I CA 1.381 62.829 61.300 0.246 0.000 1.392 313 I CB -0.507 37.725 38.000 0.387 0.000 1.065 313 I HN 0.307 nan 8.210 nan 0.000 0.418 314 G N -0.279 108.666 108.800 0.240 0.000 2.511 314 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 314 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 314 G C 1.739 176.666 174.900 0.045 0.000 1.133 314 G CA 0.394 45.515 45.100 0.035 0.000 0.792 314 G HN 0.311 nan 8.290 nan 0.000 0.539 315 R N -1.173 119.379 120.500 0.087 0.000 4.379 315 R HA -0.020 4.320 4.340 -0.000 0.000 0.112 315 R C 2.575 178.922 176.300 0.080 0.000 0.659 315 R CA 1.198 57.339 56.100 0.068 0.000 1.167 315 R CB -0.675 29.648 30.300 0.039 0.000 1.572 315 R HN 0.207 nan 8.270 nan 0.000 0.426 316 T N 0.064 114.663 114.554 0.074 0.000 2.833 316 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 316 T C 1.401 176.148 174.700 0.078 0.000 1.054 316 T CA 1.410 63.551 62.100 0.068 0.000 1.135 316 T CB -0.381 68.520 68.868 0.054 0.000 0.869 316 T HN 0.161 nan 8.240 nan 0.000 0.466 317 N N 2.352 121.109 118.700 0.094 0.000 2.084 317 N HA 0.070 4.809 4.740 -0.000 0.000 0.190 317 N C 2.266 177.831 175.510 0.090 0.000 1.030 317 N CA 1.623 54.729 53.050 0.093 0.000 0.849 317 N CB -0.892 37.666 38.487 0.117 0.000 1.012 317 N HN 0.633 nan 8.380 nan 0.000 0.423 318 A N 1.373 124.282 122.820 0.148 0.000 1.930 318 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 318 A C 2.218 179.973 177.584 0.285 0.000 1.175 318 A CA 1.000 53.197 52.037 0.267 0.000 0.627 318 A CB -0.329 18.839 19.000 0.280 0.000 0.815 318 A HN 0.215 nan 8.150 nan 0.000 0.443 319 R N -0.678 119.920 120.500 0.163 0.000 2.092 319 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 319 R C 2.431 178.790 176.300 0.099 0.000 1.119 319 R CA 1.345 57.522 56.100 0.128 0.000 0.970 319 R CB -0.253 30.092 30.300 0.074 0.000 0.864 319 R HN 0.495 nan 8.270 nan 0.000 0.440 320 R N 0.332 120.870 120.500 0.063 0.000 2.062 320 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 320 R C 2.303 178.585 176.300 -0.029 0.000 1.136 320 R CA 0.980 57.095 56.100 0.024 0.000 0.948 320 R CB -0.529 29.784 30.300 0.022 0.000 0.845 320 R HN 0.084 nan 8.270 nan 0.000 0.430 321 L N 0.349 121.507 121.223 -0.107 0.000 2.042 321 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 321 L C 1.272 177.866 176.870 -0.461 0.000 1.076 321 L CA 1.789 56.413 54.840 -0.359 0.000 0.749 321 L CB -0.276 41.403 42.059 -0.633 0.000 0.893 321 L HN 0.047 nan 8.230 nan 0.000 0.432 322 F N 0.190 120.136 119.950 -0.006 0.000 2.645 322 F HA 0.212 4.739 4.527 -0.000 0.000 0.300 322 F C 0.905 176.711 175.800 0.010 0.000 1.115 322 F CA -0.382 57.624 58.000 0.009 0.000 1.355 322 F CB -0.442 38.555 39.000 -0.004 0.000 1.026 322 F HN -0.043 nan 8.300 nan 0.000 0.536 323 K N 0.816 121.274 120.400 0.095 0.000 3.148 323 K HA -0.211 4.109 4.320 -0.000 0.000 0.267 323 K C -0.157 176.492 176.600 0.081 0.000 0.996 323 K CA 0.118 56.448 56.287 0.071 0.000 0.737 323 K CB -1.935 30.601 32.500 0.060 0.000 1.308 323 K HN 0.399 nan 8.250 nan 0.000 0.470 324 L N 0.000 121.277 121.223 0.090 0.000 2.949 324 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 324 L CA 0.000 54.877 54.840 0.062 0.000 0.813 324 L CB 0.000 42.096 42.059 0.061 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502