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 1rf0_1_F DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLAAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDDPSDKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLTI 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.892 175.900 -0.013 0.000 1.272 96 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 96 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 97 E N 4.888 124.990 120.200 -0.163 0.000 2.101 97 E HA 0.649 4.999 4.350 0.000 0.000 0.260 97 E C -0.936 175.384 176.600 -0.466 0.000 0.897 97 E CA -0.945 55.291 56.400 -0.273 0.000 0.744 97 E CB 1.749 31.385 29.700 -0.106 0.000 1.140 97 E HN 0.638 nan 8.360 nan 0.000 0.419 98 A N 3.429 125.906 122.820 -0.572 0.000 2.990 98 A HA 0.373 4.693 4.320 0.000 0.000 0.282 98 A C 0.152 177.590 177.584 -0.243 0.000 1.688 98 A CA 0.135 51.893 52.037 -0.465 0.000 1.391 98 A CB -0.750 17.997 19.000 -0.423 0.000 1.112 98 A HN 0.773 nan 8.150 nan 0.000 0.588 99 S N 1.020 116.585 115.700 -0.226 0.000 3.319 99 S HA 0.506 4.976 4.470 0.000 0.000 0.310 99 S C 1.079 175.462 174.600 -0.362 0.000 1.223 99 S CA 0.198 58.246 58.200 -0.253 0.000 1.189 99 S CB -0.758 62.308 63.200 -0.225 0.000 1.514 99 S HN 1.761 nan 8.310 nan 0.000 0.554 100 I N -0.641 119.480 120.570 -0.748 0.000 4.329 100 I HA -0.421 3.749 4.170 0.000 0.000 0.085 100 I C 1.466 177.398 176.117 -0.308 0.000 0.589 100 I CA 2.470 63.372 61.300 -0.665 0.000 0.995 100 I CB -1.685 36.144 38.000 -0.284 0.000 0.888 100 I HN 0.584 nan 8.210 nan 0.000 0.186 101 L N 0.615 121.734 121.223 -0.174 0.000 2.275 101 L HA -0.097 4.243 4.340 0.000 0.000 0.215 101 L C 2.517 179.360 176.870 -0.046 0.000 1.119 101 L CA 1.937 56.734 54.840 -0.072 0.000 0.790 101 L CB -0.816 41.219 42.059 -0.040 0.000 0.919 101 L HN 0.567 nan 8.230 nan 0.000 0.443 102 T N -2.063 112.443 114.554 -0.080 0.000 2.851 102 T HA -0.131 4.219 4.350 0.000 0.000 0.262 102 T C 1.675 176.439 174.700 0.107 0.000 1.043 102 T CA 0.928 63.029 62.100 0.001 0.000 1.140 102 T CB -0.294 68.575 68.868 0.002 0.000 0.872 102 T HN 0.464 nan 8.240 nan 0.000 0.446 103 H N 1.077 120.147 119.070 0.001 0.000 2.431 103 H HA -0.115 4.441 4.556 0.000 0.000 0.297 103 H C 2.050 177.387 175.328 0.016 0.000 1.115 103 H CA 0.929 56.982 56.048 0.008 0.000 1.277 103 H CB 0.026 29.789 29.762 0.003 0.000 1.372 103 H HN 0.346 nan 8.280 nan 0.000 0.516 104 D N 0.213 120.692 120.400 0.133 0.000 2.084 104 D HA -0.125 4.515 4.640 0.000 0.000 0.194 104 D C 2.444 178.788 176.300 0.074 0.000 0.990 104 D CA 1.818 55.867 54.000 0.081 0.000 0.826 104 D CB -0.178 40.651 40.800 0.049 0.000 0.971 104 D HN 0.437 nan 8.370 nan 0.000 0.453 105 S N -0.028 115.713 115.700 0.068 0.000 2.436 105 S HA -0.007 4.463 4.470 0.000 0.000 0.228 105 S C 2.101 176.762 174.600 0.103 0.000 1.014 105 S CA 0.521 58.761 58.200 0.066 0.000 0.950 105 S CB 0.088 63.306 63.200 0.030 0.000 0.784 105 S HN -0.044 nan 8.310 nan 0.000 0.504 106 S N 1.715 117.480 115.700 0.108 0.000 2.423 106 S HA 0.123 4.593 4.470 0.000 0.000 0.231 106 S C 1.648 176.339 174.600 0.151 0.000 1.014 106 S CA 0.867 59.153 58.200 0.144 0.000 0.965 106 S CB -0.308 62.961 63.200 0.115 0.000 0.785 106 S HN 0.437 nan 8.310 nan 0.000 0.495 107 I N 1.347 121.977 120.570 0.100 0.000 2.480 107 I HA 0.050 4.220 4.170 0.000 0.000 0.251 107 I C 2.364 178.525 176.117 0.073 0.000 1.124 107 I CA 0.899 62.236 61.300 0.061 0.000 1.444 107 I CB -1.025 36.996 38.000 0.036 0.000 1.098 107 I HN 0.252 nan 8.210 nan 0.000 0.428 108 R N -0.150 120.407 120.500 0.095 0.000 2.237 108 R HA -0.221 4.119 4.340 0.000 0.000 0.219 108 R C 2.250 178.640 176.300 0.150 0.000 1.080 108 R CA 1.176 57.334 56.100 0.097 0.000 0.995 108 R CB -0.129 30.223 30.300 0.087 0.000 0.875 108 R HN 0.293 nan 8.270 nan 0.000 0.462 109 Y N 0.386 120.702 120.300 0.025 0.000 2.266 109 Y HA 0.072 4.622 4.550 -0.000 0.000 0.294 109 Y C 1.758 177.681 175.900 0.039 0.000 1.127 109 Y CA 0.824 58.941 58.100 0.029 0.000 1.140 109 Y CB -0.287 38.188 38.460 0.025 0.000 1.071 109 Y HN -0.087 nan 8.280 nan 0.000 0.525 110 L N 0.769 121.947 121.223 -0.076 0.000 2.081 110 L HA -0.269 4.071 4.340 0.000 0.000 0.212 110 L C 2.188 179.009 176.870 -0.082 0.000 1.080 110 L CA 2.202 56.949 54.840 -0.154 0.000 0.754 110 L CB -0.739 41.289 42.059 -0.051 0.000 0.893 110 L HN 0.455 nan 8.230 nan 0.000 0.433 111 Q N -0.821 118.963 119.800 -0.027 0.000 2.403 111 Q HA -0.112 4.228 4.340 0.000 0.000 0.203 111 Q C 1.545 177.584 176.000 0.065 0.000 0.932 111 Q CA 0.469 56.293 55.803 0.035 0.000 0.945 111 Q CB 0.198 28.936 28.738 0.000 0.000 1.045 111 Q HN 0.360 nan 8.270 nan 0.000 0.511 112 E N 1.768 121.965 120.200 -0.004 0.000 2.127 112 E HA -0.014 4.336 4.350 0.000 0.000 0.191 112 E C 1.848 178.419 176.600 -0.047 0.000 0.964 112 E CA 0.936 57.337 56.400 0.002 0.000 0.832 112 E CB 0.107 29.836 29.700 0.048 0.000 0.790 112 E HN 0.595 nan 8.360 nan 0.000 0.465 113 I N -1.287 119.186 120.570 -0.161 0.000 2.852 113 I HA 0.026 4.196 4.170 0.000 0.000 0.264 113 I C 2.179 178.239 176.117 -0.095 0.000 1.179 113 I CA 0.461 61.661 61.300 -0.166 0.000 1.480 113 I CB -0.443 37.364 38.000 -0.322 0.000 1.111 113 I HN 0.045 nan 8.210 nan 0.000 0.441 114 Y N 2.988 123.204 120.300 -0.141 0.000 2.165 114 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 114 Y C 2.083 177.945 175.900 -0.063 0.000 1.155 114 Y CA 2.080 60.125 58.100 -0.092 0.000 1.164 114 Y CB -0.559 37.853 38.460 -0.080 0.000 0.978 114 Y HN 0.196 nan 8.280 nan 0.000 0.513 115 N N -0.410 118.231 118.700 -0.098 0.000 2.188 115 N HA -0.153 4.587 4.740 0.000 0.000 0.184 115 N C 1.916 177.322 175.510 -0.172 0.000 1.018 115 N CA 1.617 54.583 53.050 -0.140 0.000 0.858 115 N CB -0.277 38.216 38.487 0.009 0.000 0.989 115 N HN 0.303 nan 8.380 nan 0.000 0.426 116 S N 0.357 115.980 115.700 -0.129 0.000 2.355 116 S HA -0.038 4.432 4.470 0.000 0.000 0.222 116 S C 1.574 176.091 174.600 -0.138 0.000 1.031 116 S CA 0.755 58.893 58.200 -0.103 0.000 0.993 116 S CB -0.338 62.822 63.200 -0.067 0.000 0.859 116 S HN 0.353 nan 8.310 nan 0.000 0.453 117 N N 2.284 120.874 118.700 -0.184 0.000 2.018 117 N HA -0.075 4.665 4.740 0.000 0.000 0.196 117 N C 1.497 176.876 175.510 -0.219 0.000 1.043 117 N CA 1.059 53.997 53.050 -0.187 0.000 0.856 117 N CB -0.682 37.680 38.487 -0.208 0.000 1.042 117 N HN 0.307 nan 8.380 nan 0.000 0.423 118 N N 0.361 118.846 118.700 -0.359 0.000 2.289 118 N HA -0.168 4.572 4.740 0.000 0.000 0.184 118 N C 1.603 177.007 175.510 -0.177 0.000 1.016 118 N CA 0.757 53.621 53.050 -0.310 0.000 0.872 118 N CB 0.045 38.248 38.487 -0.474 0.000 0.973 118 N HN 0.348 nan 8.380 nan 0.000 0.433 119 Q N 1.336 121.044 119.800 -0.153 0.000 2.049 119 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 119 Q C 1.677 177.633 176.000 -0.073 0.000 0.971 119 Q CA 1.457 57.205 55.803 -0.092 0.000 0.833 119 Q CB 0.087 28.781 28.738 -0.074 0.000 0.896 119 Q HN 0.154 nan 8.270 nan 0.000 0.434 120 K N -0.019 120.334 120.400 -0.078 0.000 2.097 120 K HA -0.077 4.243 4.320 0.000 0.000 0.206 120 K C 2.056 178.622 176.600 -0.056 0.000 1.049 120 K CA 1.389 57.641 56.287 -0.059 0.000 0.933 120 K CB -0.152 32.314 32.500 -0.057 0.000 0.717 120 K HN 0.283 nan 8.250 nan 0.000 0.442 121 I N 0.637 121.164 120.570 -0.071 0.000 2.226 121 I HA -0.269 3.901 4.170 0.000 0.000 0.245 121 I C 2.159 178.247 176.117 -0.048 0.000 1.100 121 I CA 1.066 62.330 61.300 -0.060 0.000 1.374 121 I CB -0.187 37.768 38.000 -0.074 0.000 1.057 121 I HN -0.045 nan 8.210 nan 0.000 0.413 122 V N 1.130 121.012 119.914 -0.052 0.000 2.343 122 V HA -0.277 3.843 4.120 0.000 0.000 0.247 122 V C 2.076 178.152 176.094 -0.030 0.000 1.051 122 V CA 1.878 64.154 62.300 -0.039 0.000 1.036 122 V CB -0.780 31.020 31.823 -0.040 0.000 0.654 122 V HN 0.476 nan 8.190 nan 0.000 0.451 123 N N -0.124 118.557 118.700 -0.032 0.000 2.331 123 N HA -0.098 4.642 4.740 0.000 0.000 0.180 123 N C 1.699 177.196 175.510 -0.022 0.000 1.019 123 N CA 1.097 54.132 53.050 -0.025 0.000 0.881 123 N CB -0.070 38.402 38.487 -0.025 0.000 0.972 123 N HN 0.371 nan 8.380 nan 0.000 0.435 124 L N 1.893 123.101 121.223 -0.025 0.000 2.131 124 L HA 0.008 4.348 4.340 0.000 0.000 0.206 124 L C 1.862 178.721 176.870 -0.018 0.000 1.087 124 L CA 1.575 56.403 54.840 -0.021 0.000 0.767 124 L CB -0.312 41.733 42.059 -0.024 0.000 0.917 124 L HN -0.123 nan 8.230 nan 0.000 0.441 125 K N -0.419 119.969 120.400 -0.020 0.000 2.147 125 K HA -0.168 4.152 4.320 0.000 0.000 0.205 125 K C 1.963 178.555 176.600 -0.014 0.000 1.049 125 K CA 1.557 57.834 56.287 -0.016 0.000 0.936 125 K CB -0.053 32.437 32.500 -0.018 0.000 0.722 125 K HN 0.457 nan 8.250 nan 0.000 0.446 126 E N 0.431 120.622 120.200 -0.014 0.000 2.216 126 E HA -0.145 4.205 4.350 0.000 0.000 0.192 126 E C 1.780 178.374 176.600 -0.011 0.000 0.988 126 E CA 0.702 57.095 56.400 -0.012 0.000 0.834 126 E CB 0.241 29.934 29.700 -0.012 0.000 0.772 126 E HN 0.027 nan 8.360 nan 0.000 0.479 127 K N 0.435 120.828 120.400 -0.012 0.000 2.025 127 K HA -0.088 4.232 4.320 0.000 0.000 0.207 127 K C 1.854 178.448 176.600 -0.009 0.000 1.049 127 K CA 0.840 57.121 56.287 -0.010 0.000 0.933 127 K CB -0.407 32.086 32.500 -0.011 0.000 0.714 127 K HN -0.076 nan 8.250 nan 0.000 0.438 128 V N 1.119 121.027 119.914 -0.010 0.000 2.453 128 V HA -0.299 3.821 4.120 0.000 0.000 0.252 128 V C 2.275 178.364 176.094 -0.008 0.000 1.068 128 V CA 2.040 64.335 62.300 -0.009 0.000 1.070 128 V CB -0.897 30.921 31.823 -0.009 0.000 0.664 128 V HN 0.479 nan 8.190 nan 0.000 0.461 129 A N -0.830 121.985 122.820 -0.008 0.000 1.873 129 A HA -0.259 4.061 4.320 0.000 0.000 0.215 129 A C 2.170 179.750 177.584 -0.006 0.000 1.186 129 A CA 1.745 53.778 52.037 -0.007 0.000 0.616 129 A CB -0.440 18.556 19.000 -0.007 0.000 0.823 129 A HN 0.608 nan 8.150 nan 0.000 0.442 130 Q N -1.010 118.787 119.800 -0.007 0.000 2.170 130 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 130 Q C 2.036 178.033 176.000 -0.006 0.000 0.976 130 Q CA 1.359 57.159 55.803 -0.006 0.000 0.858 130 Q CB -0.342 28.392 28.738 -0.006 0.000 0.907 130 Q HN 0.594 nan 8.270 nan 0.000 0.433 131 L N 0.634 121.853 121.223 -0.006 0.000 2.056 131 L HA -0.077 4.263 4.340 0.000 0.000 0.207 131 L C 2.134 179.001 176.870 -0.005 0.000 1.078 131 L CA 2.028 56.864 54.840 -0.006 0.000 0.749 131 L CB -0.811 41.245 42.059 -0.006 0.000 0.901 131 L HN 0.099 nan 8.230 nan 0.000 0.433 132 A N -0.263 122.553 122.820 -0.005 0.000 1.902 132 A HA -0.086 4.234 4.320 0.000 0.000 0.217 132 A C 2.453 180.035 177.584 -0.005 0.000 1.181 132 A CA 1.776 53.810 52.037 -0.005 0.000 0.623 132 A CB -1.180 17.817 19.000 -0.005 0.000 0.818 132 A HN 0.592 nan 8.150 nan 0.000 0.443 133 A N -1.557 121.260 122.820 -0.005 0.000 1.969 133 A HA -0.142 4.178 4.320 0.000 0.000 0.218 133 A C 2.039 179.620 177.584 -0.005 0.000 1.169 133 A CA 1.459 53.493 52.037 -0.005 0.000 0.635 133 A CB -0.342 18.655 19.000 -0.005 0.000 0.810 133 A HN 0.475 nan 8.150 nan 0.000 0.445 134 Q N -1.220 118.577 119.800 -0.005 0.000 2.472 134 Q HA -0.001 4.339 4.340 0.000 0.000 0.208 134 Q C 0.276 176.273 176.000 -0.005 0.000 0.958 134 Q CA 0.560 56.361 55.803 -0.005 0.000 0.932 134 Q CB -0.114 28.621 28.738 -0.005 0.000 1.007 134 Q HN 0.656 nan 8.270 nan 0.000 0.508 135 C N 1.123 120.420 119.300 -0.005 0.000 2.534 135 C HA 0.333 4.793 4.460 0.000 0.000 0.285 135 C C 1.353 176.340 174.990 -0.004 0.000 1.505 135 C CA -0.621 58.395 59.018 -0.004 0.000 1.715 135 C CB -0.163 27.574 27.740 -0.004 0.000 2.935 135 C HN 0.313 nan 8.230 nan 0.000 0.540 136 Q N 0.091 119.888 119.800 -0.004 0.000 2.431 136 Q HA 0.168 4.508 4.340 0.000 0.000 0.244 136 Q C 0.837 176.835 176.000 -0.005 0.000 0.880 136 Q CA 0.433 56.234 55.803 -0.004 0.000 0.954 136 Q CB 0.410 29.145 28.738 -0.004 0.000 1.105 136 Q HN 0.629 nan 8.270 nan 0.000 0.558 137 E N 2.215 122.412 120.200 -0.005 0.000 2.410 137 E HA 0.193 4.543 4.350 0.000 0.000 0.255 137 E C -1.918 174.679 176.600 -0.006 0.000 1.194 137 E CA -0.977 55.420 56.400 -0.006 0.000 0.955 137 E CB 0.023 29.719 29.700 -0.007 0.000 0.988 137 E HN 0.082 nan 8.360 nan 0.000 0.461 138 P HA 0.298 nan 4.420 nan 0.000 0.287 138 P C -0.792 176.504 177.300 -0.007 0.000 1.292 138 P CA -0.651 62.445 63.100 -0.006 0.000 0.879 138 P CB 0.692 32.389 31.700 -0.005 0.000 1.214 139 C N 0.818 120.114 119.300 -0.007 0.000 2.665 139 C HA 0.081 4.541 4.460 0.000 0.000 0.416 139 C C 1.033 176.017 174.990 -0.011 0.000 1.305 139 C CA -0.158 58.855 59.018 -0.008 0.000 1.903 139 C CB -1.014 26.721 27.740 -0.008 0.000 2.704 139 C HN 0.479 nan 8.230 nan 0.000 0.629 140 K N 2.948 123.340 120.400 -0.012 0.000 2.310 140 K HA 0.060 4.380 4.320 0.000 0.000 0.290 140 K C -0.153 176.436 176.600 -0.018 0.000 1.077 140 K CA -0.114 56.163 56.287 -0.016 0.000 0.922 140 K CB 0.287 32.777 32.500 -0.016 0.000 1.057 140 K HN 0.697 nan 8.250 nan 0.000 0.479 141 D N 3.092 123.479 120.400 -0.022 0.000 2.351 141 D HA -0.039 4.601 4.640 0.000 0.000 0.251 141 D C 1.183 177.465 176.300 -0.031 0.000 1.137 141 D CA 0.104 54.090 54.000 -0.024 0.000 0.879 141 D CB 1.705 42.490 40.800 -0.025 0.000 1.181 141 D HN 0.728 nan 8.370 nan 0.000 0.448 142 T N 0.143 114.680 114.554 -0.029 0.000 2.942 142 T HA -0.070 4.280 4.350 0.000 0.000 0.265 142 T C 1.212 175.886 174.700 -0.043 0.000 1.062 142 T CA 0.542 62.623 62.100 -0.031 0.000 1.139 142 T CB -0.233 68.622 68.868 -0.022 0.000 0.883 142 T HN 0.213 nan 8.240 nan 0.000 0.468 143 V N 1.302 121.190 119.914 -0.042 0.000 2.488 143 V HA 0.504 4.624 4.120 0.000 0.000 0.277 143 V C -0.798 175.243 176.094 -0.088 0.000 1.046 143 V CA -0.773 61.494 62.300 -0.056 0.000 0.986 143 V CB 0.682 32.482 31.823 -0.039 0.000 0.989 143 V HN 0.534 nan 8.190 nan 0.000 0.475 144 Q N 5.084 124.800 119.800 -0.141 0.000 2.413 144 Q HA 0.626 4.966 4.340 0.000 0.000 0.276 144 Q C -1.191 174.633 176.000 -0.294 0.000 1.099 144 Q CA -0.840 54.842 55.803 -0.201 0.000 0.814 144 Q CB 3.192 31.786 28.738 -0.241 0.000 1.379 144 Q HN 0.821 nan 8.270 nan 0.000 0.436 145 I N 1.969 122.377 120.570 -0.269 0.000 2.339 145 I HA 0.260 4.430 4.170 0.000 0.000 0.290 145 I C -0.294 175.632 176.117 -0.318 0.000 0.994 145 I CA -0.703 60.415 61.300 -0.304 0.000 1.191 145 I CB 0.855 38.714 38.000 -0.236 0.000 1.343 145 I HN 0.541 nan 8.210 nan 0.000 0.458 146 H N 3.596 122.421 119.070 -0.409 0.000 2.822 146 H HA 0.010 4.566 4.556 0.000 0.000 0.373 146 H C 0.151 175.379 175.328 -0.168 0.000 1.223 146 H CA 0.325 56.155 56.048 -0.364 0.000 1.436 146 H CB 0.735 30.074 29.762 -0.704 0.000 1.439 146 H HN 0.542 nan 8.280 nan 0.000 0.618 147 D N 0.297 120.734 120.400 0.062 0.000 2.213 147 D HA 0.041 4.681 4.640 0.000 0.000 0.205 147 D C 0.192 176.560 176.300 0.112 0.000 0.961 147 D CA 0.412 54.459 54.000 0.078 0.000 0.853 147 D CB 0.179 41.009 40.800 0.051 0.000 0.967 147 D HN 0.378 nan 8.370 nan 0.000 0.496 148 I N 1.564 122.221 120.570 0.145 0.000 2.648 148 I HA 0.062 4.232 4.170 0.000 0.000 0.284 148 I C 0.654 176.893 176.117 0.202 0.000 1.153 148 I CA 0.244 61.639 61.300 0.159 0.000 1.426 148 I CB 0.511 38.615 38.000 0.174 0.000 1.381 148 I HN 0.040 nan 8.210 nan 0.000 0.571 149 T N 2.012 116.635 114.554 0.115 0.000 2.838 149 T HA 0.920 5.270 4.350 0.000 0.000 0.292 149 T C -0.311 174.401 174.700 0.021 0.000 1.113 149 T CA -0.613 61.541 62.100 0.090 0.000 1.008 149 T CB 2.267 71.181 68.868 0.077 0.000 1.259 149 T HN 0.913 nan 8.240 nan 0.000 0.520 150 G N -0.115 108.680 108.800 -0.009 0.000 2.342 150 G HA2 0.391 4.351 3.960 0.000 0.000 0.297 150 G HA3 0.391 4.351 3.960 0.000 0.000 0.297 150 G C -0.255 174.617 174.900 -0.048 0.000 1.313 150 G CA -0.624 44.457 45.100 -0.031 0.000 0.830 150 G HN 0.693 nan 8.290 nan 0.000 0.506 151 K N -0.395 119.985 120.400 -0.035 0.000 2.097 151 K HA 0.106 4.426 4.320 0.000 0.000 0.206 151 K C 0.529 177.119 176.600 -0.015 0.000 1.049 151 K CA 2.112 58.386 56.287 -0.023 0.000 0.933 151 K CB -0.101 32.403 32.500 0.006 0.000 0.717 151 K HN 0.707 nan 8.250 nan 0.000 0.442 152 D N -3.342 117.053 120.400 -0.008 0.000 2.677 152 D HA 0.120 4.760 4.640 0.000 0.000 0.298 152 D C 0.246 176.517 176.300 -0.048 0.000 1.250 152 D CA -0.792 53.218 54.000 0.016 0.000 0.888 152 D CB 0.237 41.127 40.800 0.150 0.000 1.397 152 D HN -0.176 nan 8.370 nan 0.000 0.461 153 c N -0.904 117.665 118.600 -0.051 0.000 2.425 153 c HA -0.090 4.480 4.570 0.000 0.000 0.277 153 c C 2.367 176.344 174.090 -0.188 0.000 1.280 153 c CA 1.358 57.590 56.329 -0.161 0.000 1.744 153 c CB -1.029 41.403 42.510 -0.131 0.000 1.989 153 c HN 0.686 nan 8.230 nan 0.000 0.491 154 Q N 1.596 121.304 119.800 -0.153 0.000 2.079 154 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 154 Q C 1.677 177.583 176.000 -0.158 0.000 0.974 154 Q CA 2.163 57.850 55.803 -0.194 0.000 0.840 154 Q CB -0.637 27.959 28.738 -0.237 0.000 0.898 154 Q HN 0.643 nan 8.270 nan 0.000 0.430 155 D N -0.571 119.758 120.400 -0.118 0.000 2.144 155 D HA -0.128 4.512 4.640 0.000 0.000 0.199 155 D C 1.748 177.985 176.300 -0.104 0.000 0.984 155 D CA 1.134 55.078 54.000 -0.093 0.000 0.834 155 D CB -0.161 40.603 40.800 -0.059 0.000 0.955 155 D HN 0.425 nan 8.370 nan 0.000 0.465 156 I N 0.084 120.570 120.570 -0.140 0.000 2.315 156 I HA -0.193 3.977 4.170 0.000 0.000 0.248 156 I C 2.364 178.369 176.117 -0.188 0.000 1.117 156 I CA 0.832 62.031 61.300 -0.168 0.000 1.404 156 I CB -0.209 37.621 38.000 -0.284 0.000 1.071 156 I HN 0.042 nan 8.210 nan 0.000 0.419 157 A N 1.152 123.844 122.820 -0.214 0.000 1.845 157 A HA -0.236 4.084 4.320 0.000 0.000 0.215 157 A C 2.010 179.519 177.584 -0.125 0.000 1.195 157 A CA 1.989 53.917 52.037 -0.183 0.000 0.616 157 A CB -0.807 18.081 19.000 -0.185 0.000 0.832 157 A HN 0.378 nan 8.150 nan 0.000 0.443 158 N N -0.003 118.626 118.700 -0.119 0.000 2.091 158 N HA -0.201 4.539 4.740 0.000 0.000 0.193 158 N C 1.509 176.977 175.510 -0.069 0.000 1.021 158 N CA 1.817 54.813 53.050 -0.091 0.000 0.862 158 N CB -0.415 38.018 38.487 -0.090 0.000 1.018 158 N HN 0.505 nan 8.380 nan 0.000 0.429 159 K N -0.682 119.679 120.400 -0.066 0.000 2.360 159 K HA -0.059 4.261 4.320 0.000 0.000 0.201 159 K C 1.077 177.657 176.600 -0.034 0.000 1.046 159 K CA 1.141 57.402 56.287 -0.043 0.000 0.940 159 K CB -0.168 32.313 32.500 -0.033 0.000 0.748 159 K HN 0.401 nan 8.250 nan 0.000 0.465 160 G N -2.047 106.726 108.800 -0.046 0.000 2.318 160 G HA2 -0.148 3.812 3.960 0.000 0.000 0.172 160 G HA3 -0.148 3.812 3.960 0.000 0.000 0.172 160 G C 0.005 174.884 174.900 -0.034 0.000 1.002 160 G CA -0.263 44.816 45.100 -0.035 0.000 0.697 160 G HN 0.435 nan 8.290 nan 0.000 0.483 161 A N 1.120 123.912 122.820 -0.047 0.000 2.566 161 A HA 0.483 4.803 4.320 0.000 0.000 0.245 161 A C 1.120 178.661 177.584 -0.071 0.000 1.056 161 A CA 1.414 53.423 52.037 -0.047 0.000 0.757 161 A CB -0.010 18.921 19.000 -0.115 0.000 0.979 161 A HN 1.070 nan 8.150 nan 0.000 0.508 162 K N 1.806 122.182 120.400 -0.041 0.000 2.646 162 K HA 0.314 4.634 4.320 0.000 0.000 0.206 162 K C -0.088 176.495 176.600 -0.028 0.000 1.069 162 K CA -0.205 56.059 56.287 -0.038 0.000 1.067 162 K CB 0.421 32.910 32.500 -0.018 0.000 0.807 162 K HN 0.717 nan 8.250 nan 0.000 0.482 163 Q N 0.893 120.668 119.800 -0.042 0.000 2.320 163 Q HA 0.235 4.575 4.340 0.000 0.000 0.272 163 Q C -1.375 174.613 176.000 -0.021 0.000 1.023 163 Q CA -0.461 55.334 55.803 -0.014 0.000 0.855 163 Q CB 2.338 31.096 28.738 0.034 0.000 1.367 163 Q HN 0.220 nan 8.270 nan 0.000 0.406 164 S N 0.985 116.679 115.700 -0.009 0.000 2.562 164 S HA 0.751 5.221 4.470 0.000 0.000 0.281 164 S C 0.065 174.695 174.600 0.050 0.000 1.333 164 S CA 0.605 58.767 58.200 -0.065 0.000 1.052 164 S CB 1.042 64.227 63.200 -0.025 0.000 0.884 164 S HN 0.828 nan 8.310 nan 0.000 0.506 165 G N 1.030 109.819 108.800 -0.019 0.000 2.327 165 G HA2 0.261 4.221 3.960 0.000 0.000 0.291 165 G HA3 0.261 4.221 3.960 0.000 0.000 0.291 165 G C -1.775 173.241 174.900 0.195 0.000 1.290 165 G CA -1.163 44.053 45.100 0.193 0.000 0.857 165 G HN 0.608 nan 8.290 nan 0.000 0.520 166 L N 0.456 121.762 121.223 0.139 0.000 2.331 166 L HA 0.597 4.937 4.340 0.000 0.000 0.278 166 L C -0.635 176.170 176.870 -0.109 0.000 1.106 166 L CA -0.325 54.540 54.840 0.041 0.000 0.824 166 L CB 0.443 42.455 42.059 -0.080 0.000 1.142 166 L HN 0.507 nan 8.230 nan 0.000 0.443 167 Y N 1.680 121.895 120.300 -0.141 0.000 2.609 167 Y HA 0.491 5.041 4.550 0.000 0.000 0.342 167 Y C -0.526 175.241 175.900 -0.220 0.000 1.058 167 Y CA -0.913 57.109 58.100 -0.131 0.000 1.055 167 Y CB 1.657 40.066 38.460 -0.084 0.000 1.292 167 Y HN 0.197 nan 8.280 nan 0.000 0.476 168 F N 3.233 123.240 119.950 0.094 0.000 2.415 168 F HA 0.615 5.142 4.527 -0.000 0.000 0.348 168 F C 0.192 175.926 175.800 -0.110 0.000 1.119 168 F CA -1.045 56.935 58.000 -0.034 0.000 1.069 168 F CB 0.855 39.831 39.000 -0.041 0.000 1.124 168 F HN 0.275 nan 8.300 nan 0.000 0.472 169 I N 0.275 120.787 120.570 -0.097 0.000 3.067 169 I HA 0.679 4.849 4.170 0.000 0.000 0.312 169 I C -1.191 174.656 176.117 -0.450 0.000 1.073 169 I CA -1.097 60.054 61.300 -0.248 0.000 1.016 169 I CB 2.538 40.371 38.000 -0.278 0.000 1.227 169 I HN 0.487 nan 8.210 nan 0.000 0.456 170 K N 3.612 123.837 120.400 -0.291 0.000 2.761 170 K HA 0.492 4.812 4.320 0.000 0.000 0.257 170 K C -2.874 173.665 176.600 -0.101 0.000 1.053 170 K CA -1.325 54.831 56.287 -0.219 0.000 1.035 170 K CB 1.719 34.145 32.500 -0.123 0.000 1.267 170 K HN 0.377 nan 8.250 nan 0.000 0.505 171 P HA -0.076 nan 4.420 nan 0.000 0.269 171 P C 1.104 178.408 177.300 0.007 0.000 1.217 171 P CA -0.559 62.545 63.100 0.007 0.000 0.783 171 P CB 0.565 32.297 31.700 0.054 0.000 0.898 172 L N 1.413 122.641 121.223 0.007 0.000 2.034 172 L HA -0.214 4.126 4.340 0.000 0.000 0.217 172 L C 1.407 178.281 176.870 0.008 0.000 1.077 172 L CA 2.265 57.108 54.840 0.006 0.000 0.769 172 L CB -1.387 40.677 42.059 0.009 0.000 0.890 172 L HN 0.510 nan 8.230 nan 0.000 0.435 173 K N -0.700 119.704 120.400 0.008 0.000 2.570 173 K HA 0.316 4.636 4.320 0.000 0.000 0.210 173 K C 0.317 176.935 176.600 0.030 0.000 1.048 173 K CA -0.205 56.090 56.287 0.014 0.000 1.167 173 K CB 0.457 32.960 32.500 0.005 0.000 0.892 173 K HN 0.155 nan 8.250 nan 0.000 0.480 174 A N 0.930 123.777 122.820 0.045 0.000 2.316 174 A HA 0.233 4.553 4.320 0.000 0.000 0.284 174 A C 0.640 178.262 177.584 0.064 0.000 1.115 174 A CA -0.620 51.468 52.037 0.083 0.000 0.812 174 A CB 0.476 19.565 19.000 0.148 0.000 1.064 174 A HN 0.138 nan 8.150 nan 0.000 0.489 175 N N 0.181 118.925 118.700 0.073 0.000 2.109 175 N HA -0.053 4.687 4.740 0.000 0.000 0.188 175 N C 0.758 176.295 175.510 0.045 0.000 1.034 175 N CA 1.157 54.237 53.050 0.052 0.000 0.846 175 N CB -0.064 38.454 38.487 0.051 0.000 1.010 175 N HN 0.812 nan 8.380 nan 0.000 0.425 176 Q N -0.155 119.688 119.800 0.072 0.000 2.572 176 Q HA 0.240 4.580 4.340 0.000 0.000 0.284 176 Q C -0.819 175.230 176.000 0.082 0.000 1.091 176 Q CA -0.792 55.043 55.803 0.054 0.000 0.840 176 Q CB 1.768 30.541 28.738 0.058 0.000 1.433 176 Q HN 0.167 nan 8.270 nan 0.000 0.471 177 Q N 0.299 120.107 119.800 0.012 0.000 2.212 177 Q HA 0.589 4.929 4.340 0.000 0.000 0.238 177 Q C -1.046 175.036 176.000 0.137 0.000 0.955 177 Q CA -0.627 55.147 55.803 -0.048 0.000 0.906 177 Q CB 1.006 29.646 28.738 -0.163 0.000 1.215 177 Q HN 0.470 nan 8.270 nan 0.000 0.478 178 F N -1.791 118.275 119.950 0.193 0.000 2.631 178 F HA 0.562 5.089 4.527 0.000 0.000 0.308 178 F C -1.686 174.284 175.800 0.283 0.000 1.097 178 F CA -1.643 56.495 58.000 0.230 0.000 0.952 178 F CB 0.989 40.040 39.000 0.085 0.000 1.307 178 F HN 0.483 nan 8.300 nan 0.000 0.450 179 L N 3.684 125.118 121.223 0.353 0.000 2.331 179 L HA 0.729 5.069 4.340 0.000 0.000 0.278 179 L C -0.325 176.591 176.870 0.077 0.000 1.106 179 L CA -0.260 54.551 54.840 -0.048 0.000 0.824 179 L CB 1.190 43.080 42.059 -0.282 0.000 1.142 179 L HN 0.752 nan 8.230 nan 0.000 0.443 180 V N 2.170 122.097 119.914 0.022 0.000 3.158 180 V HA 0.534 4.654 4.120 0.000 0.000 0.311 180 V C -1.415 174.723 176.094 0.073 0.000 1.181 180 V CA -1.035 61.312 62.300 0.079 0.000 1.054 180 V CB 1.569 33.491 31.823 0.164 0.000 1.085 180 V HN 0.645 nan 8.190 nan 0.000 0.446 181 Y N 0.679 120.972 120.300 -0.012 0.000 2.334 181 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 181 Y C -0.335 175.623 175.900 0.097 0.000 0.960 181 Y CA -0.807 57.318 58.100 0.042 0.000 1.164 181 Y CB 0.989 39.460 38.460 0.019 0.000 1.155 181 Y HN 0.916 nan 8.280 nan 0.000 0.478 182 c N 5.991 124.303 118.600 -0.479 0.000 2.319 182 c HA 0.368 4.938 4.570 0.000 0.000 0.335 182 c C -0.059 173.670 174.090 -0.603 0.000 1.274 182 c CA -0.723 55.344 56.329 -0.436 0.000 1.806 182 c CB 0.481 42.666 42.510 -0.541 0.000 2.329 182 c HN 0.849 nan 8.230 nan 0.000 0.524 183 E N 2.971 123.021 120.200 -0.250 0.000 2.134 183 E HA 0.570 4.920 4.350 0.000 0.000 0.278 183 E C -1.261 175.328 176.600 -0.018 0.000 0.959 183 E CA -0.235 56.105 56.400 -0.100 0.000 0.783 183 E CB 0.638 30.392 29.700 0.090 0.000 1.095 183 E HN 0.649 nan 8.360 nan 0.000 0.399 184 I N 5.028 125.561 120.570 -0.060 0.000 2.410 184 I HA 0.180 4.350 4.170 0.000 0.000 0.286 184 I C -0.222 175.891 176.117 -0.007 0.000 1.009 184 I CA -0.956 60.312 61.300 -0.053 0.000 1.111 184 I CB 1.329 39.248 38.000 -0.135 0.000 1.262 184 I HN 0.579 nan 8.210 nan 0.000 0.443 185 D N 4.396 124.813 120.400 0.028 0.000 2.478 185 D HA 0.208 4.848 4.640 0.000 0.000 0.274 185 D C 1.368 177.666 176.300 -0.003 0.000 1.234 185 D CA -0.542 53.473 54.000 0.025 0.000 1.069 185 D CB 0.592 41.426 40.800 0.058 0.000 1.113 185 D HN 0.483 nan 8.370 nan 0.000 0.571 186 G N -1.603 107.196 108.800 -0.002 0.000 2.650 186 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 186 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 186 G C 0.771 175.659 174.900 -0.020 0.000 1.136 186 G CA 0.132 45.225 45.100 -0.011 0.000 0.789 186 G HN 0.375 nan 8.290 nan 0.000 0.536 187 S N 0.269 115.957 115.700 -0.020 0.000 2.622 187 S HA 0.385 4.855 4.470 0.000 0.000 0.236 187 S C 1.556 176.124 174.600 -0.054 0.000 0.956 187 S CA 0.191 58.371 58.200 -0.033 0.000 0.971 187 S CB 0.165 63.348 63.200 -0.028 0.000 0.782 187 S HN 0.939 nan 8.310 nan 0.000 0.468 188 G N 2.850 111.617 108.800 -0.056 0.000 2.283 188 G HA2 -0.247 3.713 3.960 0.000 0.000 0.280 188 G HA3 -0.247 3.713 3.960 0.000 0.000 0.280 188 G C -0.314 174.517 174.900 -0.116 0.000 1.029 188 G CA -0.249 44.803 45.100 -0.081 0.000 0.840 188 G HN 0.499 nan 8.290 nan 0.000 0.505 189 N N 0.286 118.919 118.700 -0.112 0.000 2.456 189 N HA 0.539 5.279 4.740 0.000 0.000 0.288 189 N C 0.353 175.748 175.510 -0.191 0.000 1.059 189 N CA 0.496 53.426 53.050 -0.199 0.000 0.946 189 N CB 1.744 40.115 38.487 -0.193 0.000 1.150 189 N HN 0.402 nan 8.380 nan 0.000 0.479 190 G N 1.664 110.292 108.800 -0.286 0.000 2.788 190 G HA2 0.370 4.330 3.960 0.000 0.000 0.327 190 G HA3 0.370 4.330 3.960 0.000 0.000 0.327 190 G C -1.006 173.769 174.900 -0.210 0.000 1.249 190 G CA -0.542 44.428 45.100 -0.217 0.000 1.063 190 G HN 0.437 nan 8.290 nan 0.000 0.497 191 W N 1.355 122.591 121.300 -0.108 0.000 2.315 191 W HA 0.496 5.156 4.660 -0.000 0.000 0.316 191 W C 0.744 177.242 176.519 -0.035 0.000 1.211 191 W CA -0.431 56.882 57.345 -0.053 0.000 1.201 191 W CB 1.910 31.340 29.460 -0.050 0.000 1.184 191 W HN 0.365 nan 8.180 nan 0.000 0.544 192 T N 2.990 117.706 114.554 0.270 0.000 2.770 192 T HA 0.461 4.811 4.350 0.000 0.000 0.297 192 T C -0.759 174.111 174.700 0.284 0.000 0.997 192 T CA -0.623 61.609 62.100 0.221 0.000 0.949 192 T CB 0.000 68.988 68.868 0.200 0.000 0.941 192 T HN 0.180 nan 8.240 nan 0.000 0.457 193 V N 7.817 127.911 119.914 0.301 0.000 2.555 193 V HA 0.292 4.412 4.120 0.000 0.000 0.286 193 V C 0.848 177.151 176.094 0.349 0.000 1.044 193 V CA -0.257 62.198 62.300 0.260 0.000 1.026 193 V CB 0.094 32.153 31.823 0.393 0.000 0.981 193 V HN 0.963 nan 8.190 nan 0.000 0.480 194 F N 1.283 121.278 119.950 0.076 0.000 2.706 194 F HA 0.495 5.022 4.527 0.000 0.000 0.308 194 F C 0.374 175.950 175.800 -0.373 0.000 1.095 194 F CA -0.173 57.795 58.000 -0.054 0.000 1.244 194 F CB 0.318 39.182 39.000 -0.226 0.000 1.063 194 F HN 0.442 nan 8.300 nan 0.000 0.582 195 Q N 1.898 121.335 119.800 -0.604 0.000 2.309 195 Q HA 0.467 4.807 4.340 0.000 0.000 0.273 195 Q C -2.009 173.595 176.000 -0.660 0.000 1.040 195 Q CA -0.455 55.032 55.803 -0.526 0.000 0.834 195 Q CB 2.756 31.474 28.738 -0.032 0.000 1.345 195 Q HN 0.292 nan 8.270 nan 0.000 0.414 196 K N 2.262 122.265 120.400 -0.662 0.000 2.550 196 K HA 0.546 4.866 4.320 0.000 0.000 0.252 196 K C -1.705 174.758 176.600 -0.228 0.000 0.943 196 K CA -0.412 55.596 56.287 -0.464 0.000 0.806 196 K CB 1.236 33.404 32.500 -0.552 0.000 1.289 196 K HN 0.461 nan 8.250 nan 0.000 0.435 197 R N 3.949 124.330 120.500 -0.198 0.000 2.628 197 R HA 0.526 4.866 4.340 0.000 0.000 0.288 197 R C -0.387 175.830 176.300 -0.138 0.000 0.980 197 R CA -0.737 55.267 56.100 -0.159 0.000 0.891 197 R CB 1.261 31.457 30.300 -0.174 0.000 1.188 197 R HN 0.645 nan 8.270 nan 0.000 0.450 198 L N -1.512 119.608 121.223 -0.171 0.000 4.127 198 L HA 0.319 4.659 4.340 0.000 0.000 0.417 198 L C 0.479 177.226 176.870 -0.206 0.000 0.966 198 L CA 0.406 55.154 54.840 -0.154 0.000 1.651 198 L CB -0.177 41.800 42.059 -0.136 0.000 2.127 198 L HN 0.522 nan 8.230 nan 0.000 0.623 199 D N -0.285 119.889 120.400 -0.378 0.000 2.449 199 D HA 0.398 5.038 4.640 0.000 0.000 0.255 199 D C 1.534 177.423 176.300 -0.685 0.000 1.121 199 D CA 0.749 54.543 54.000 -0.344 0.000 0.830 199 D CB 0.404 41.118 40.800 -0.143 0.000 1.280 199 D HN 0.506 nan 8.370 nan 0.000 0.522 200 G N 0.521 108.730 108.800 -0.985 0.000 2.132 200 G HA2 -0.314 3.646 3.960 0.000 0.000 0.234 200 G HA3 -0.314 3.646 3.960 0.000 0.000 0.234 200 G C 1.115 175.887 174.900 -0.213 0.000 0.989 200 G CA 0.873 45.498 45.100 -0.791 0.000 0.676 200 G HN 0.741 nan 8.290 nan 0.000 0.522 201 S N -1.704 113.918 115.700 -0.130 0.000 2.436 201 S HA 0.368 4.838 4.470 0.000 0.000 0.228 201 S C 1.045 175.671 174.600 0.043 0.000 1.014 201 S CA 0.957 59.142 58.200 -0.024 0.000 0.950 201 S CB 0.481 63.669 63.200 -0.020 0.000 0.784 201 S HN 0.865 nan 8.310 nan 0.000 0.504 202 V N 2.671 122.653 119.914 0.114 0.000 2.481 202 V HA 0.405 4.525 4.120 0.000 0.000 0.286 202 V C -0.448 175.764 176.094 0.196 0.000 1.042 202 V CA -0.800 61.594 62.300 0.157 0.000 0.928 202 V CB 1.468 33.422 31.823 0.218 0.000 0.986 202 V HN 0.335 nan 8.190 nan 0.000 0.462 203 D N 2.482 122.909 120.400 0.045 0.000 2.280 203 D HA 0.285 4.925 4.640 0.000 0.000 0.243 203 D C 0.017 176.259 176.300 -0.096 0.000 1.129 203 D CA -0.068 53.957 54.000 0.041 0.000 0.848 203 D CB 0.830 41.608 40.800 -0.037 0.000 1.107 203 D HN 0.343 nan 8.370 nan 0.000 0.471 204 F N 2.126 122.078 119.950 0.005 0.000 2.660 204 F HA 0.189 4.716 4.527 0.000 0.000 0.302 204 F C 1.492 177.336 175.800 0.074 0.000 1.103 204 F CA -0.133 57.904 58.000 0.062 0.000 1.340 204 F CB 0.093 39.239 39.000 0.243 0.000 1.048 204 F HN 0.283 nan 8.300 nan 0.000 0.551 205 K N 1.836 122.296 120.400 0.100 0.000 2.518 205 K HA 0.109 4.429 4.320 0.000 0.000 0.244 205 K C -0.156 176.494 176.600 0.083 0.000 1.232 205 K CA -0.061 56.309 56.287 0.139 0.000 1.189 205 K CB -0.192 32.348 32.500 0.067 0.000 1.737 205 K HN -0.121 nan 8.250 nan 0.000 0.333 206 K N 1.361 121.792 120.400 0.052 0.000 2.185 206 K HA 0.173 4.493 4.320 0.000 0.000 0.240 206 K C 0.176 176.966 176.600 0.317 0.000 0.983 206 K CA -0.783 55.458 56.287 -0.077 0.000 0.873 206 K CB 1.100 33.083 32.500 -0.861 0.000 1.118 206 K HN 0.496 nan 8.250 nan 0.000 0.441 207 N N -0.670 118.185 118.700 0.259 0.000 2.332 207 N HA -0.010 4.730 4.740 0.000 0.000 0.282 207 N C 1.018 176.691 175.510 0.272 0.000 1.288 207 N CA -0.333 52.820 53.050 0.173 0.000 0.949 207 N CB 0.114 38.642 38.487 0.068 0.000 1.108 207 N HN 0.684 nan 8.380 nan 0.000 0.542 208 W N -0.063 121.225 121.300 -0.021 0.000 2.380 208 W HA -0.029 4.631 4.660 0.000 0.000 0.317 208 W C 1.599 178.203 176.519 0.142 0.000 1.196 208 W CA 0.939 58.337 57.345 0.088 0.000 1.307 208 W CB -0.349 29.093 29.460 -0.030 0.000 1.157 208 W HN 0.432 nan 8.180 nan 0.000 0.483 209 I N 1.125 121.819 120.570 0.206 0.000 2.248 209 I HA -0.396 3.774 4.170 0.000 0.000 0.248 209 I C 2.580 178.717 176.117 0.034 0.000 1.107 209 I CA 1.699 63.057 61.300 0.097 0.000 1.373 209 I CB -0.433 37.644 38.000 0.128 0.000 1.055 209 I HN 0.162 nan 8.210 nan 0.000 0.418 210 Q N -0.758 119.078 119.800 0.059 0.000 2.123 210 Q HA -0.198 4.142 4.340 0.000 0.000 0.199 210 Q C 2.011 178.076 176.000 0.109 0.000 0.966 210 Q CA 1.375 57.215 55.803 0.062 0.000 0.845 210 Q CB -0.125 28.592 28.738 -0.036 0.000 0.907 210 Q HN 0.496 nan 8.270 nan 0.000 0.439 211 Y N 1.095 121.441 120.300 0.075 0.000 2.439 211 Y HA -0.108 4.442 4.550 0.000 0.000 0.292 211 Y C 2.301 178.085 175.900 -0.194 0.000 1.130 211 Y CA 0.987 59.073 58.100 -0.023 0.000 1.254 211 Y CB 0.171 38.545 38.460 -0.142 0.000 1.000 211 Y HN -0.020 nan 8.280 nan 0.000 0.554 212 K N 0.041 120.332 120.400 -0.181 0.000 2.076 212 K HA -0.108 4.212 4.320 0.000 0.000 0.204 212 K C 1.428 177.932 176.600 -0.160 0.000 1.051 212 K CA 1.328 57.458 56.287 -0.261 0.000 0.949 212 K CB 0.175 32.553 32.500 -0.204 0.000 0.726 212 K HN 0.103 nan 8.250 nan 0.000 0.443 213 E N 0.151 120.308 120.200 -0.072 0.000 2.318 213 E HA 0.092 4.442 4.350 0.000 0.000 0.193 213 E C 0.607 177.166 176.600 -0.069 0.000 0.998 213 E CA 0.773 57.134 56.400 -0.064 0.000 0.859 213 E CB 0.455 30.145 29.700 -0.017 0.000 0.812 213 E HN 0.508 nan 8.360 nan 0.000 0.492 214 G N 1.323 110.119 108.800 -0.005 0.000 2.692 214 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 214 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 214 G C -0.569 174.317 174.900 -0.022 0.000 1.243 214 G CA -0.419 44.648 45.100 -0.055 0.000 0.782 214 G HN 0.155 nan 8.290 nan 0.000 0.625 215 F N -0.804 119.128 119.950 -0.029 0.000 2.711 215 F HA 0.952 5.479 4.527 -0.000 0.000 0.313 215 F C 0.724 176.471 175.800 -0.089 0.000 1.141 215 F CA -0.245 57.676 58.000 -0.132 0.000 0.941 215 F CB 1.161 40.018 39.000 -0.238 0.000 1.349 215 F HN 2.501 nan 8.300 nan 0.000 0.464 216 G N 0.789 109.640 108.800 0.086 0.000 2.526 216 G HA2 0.227 4.187 3.960 0.000 0.000 0.250 216 G HA3 0.227 4.187 3.960 0.000 0.000 0.250 216 G C -2.115 172.681 174.900 -0.173 0.000 1.289 216 G CA -0.653 44.501 45.100 0.089 0.000 0.947 216 G HN 1.255 nan 8.290 nan 0.000 0.517 217 H N -1.207 117.916 119.070 0.088 0.000 2.637 217 H HA 0.714 5.270 4.556 0.000 0.000 0.363 217 H C 0.112 175.391 175.328 -0.081 0.000 1.131 217 H CA -0.686 55.361 56.048 -0.002 0.000 1.183 217 H CB 1.614 31.381 29.762 0.008 0.000 1.637 217 H HN 0.527 nan 8.280 nan 0.000 0.531 218 L N 2.340 123.515 121.223 -0.081 0.000 2.289 218 L HA 0.507 4.847 4.340 0.000 0.000 0.285 218 L C -0.170 176.673 176.870 -0.046 0.000 1.049 218 L CA -0.568 54.152 54.840 -0.200 0.000 0.804 218 L CB 1.121 43.016 42.059 -0.272 0.000 1.195 218 L HN 0.705 nan 8.230 nan 0.000 0.428 219 S N 1.543 117.225 115.700 -0.030 0.000 2.542 219 S HA 0.541 5.011 4.470 0.000 0.000 0.293 219 S C -2.375 172.278 174.600 0.088 0.000 1.089 219 S CA -1.399 56.808 58.200 0.013 0.000 0.961 219 S CB 2.283 65.482 63.200 -0.003 0.000 1.062 219 S HN 0.275 nan 8.310 nan 0.000 0.483 220 P HA -0.062 nan 4.420 nan 0.000 0.216 220 P C 1.367 178.810 177.300 0.239 0.000 1.153 220 P CA 1.537 64.737 63.100 0.168 0.000 0.848 220 P CB -0.324 31.415 31.700 0.065 0.000 0.787 221 T N -4.050 110.579 114.554 0.126 0.000 3.163 221 T HA 0.190 4.540 4.350 0.000 0.000 0.260 221 T C 1.359 176.100 174.700 0.068 0.000 1.156 221 T CA 0.430 62.593 62.100 0.105 0.000 1.072 221 T CB -1.309 67.585 68.868 0.043 0.000 0.937 221 T HN 0.276 nan 8.240 nan 0.000 0.528 222 G N 2.392 111.169 108.800 -0.038 0.000 2.338 222 G HA2 -0.233 3.727 3.960 0.000 0.000 0.296 222 G HA3 -0.233 3.727 3.960 0.000 0.000 0.296 222 G C 0.331 175.102 174.900 -0.216 0.000 1.040 222 G CA 0.411 45.242 45.100 -0.448 0.000 1.004 222 G HN 1.112 nan 8.290 nan 0.000 0.509 223 T N -2.544 111.939 114.554 -0.118 0.000 3.584 223 T HA 0.600 4.950 4.350 0.000 0.000 0.259 223 T C 0.095 174.771 174.700 -0.040 0.000 1.009 223 T CA 0.479 62.536 62.100 -0.072 0.000 1.103 223 T CB 0.739 69.581 68.868 -0.043 0.000 1.099 223 T HN 1.396 nan 8.240 nan 0.000 0.539 224 T N -1.639 112.908 114.554 -0.011 0.000 2.923 224 T HA 0.575 4.925 4.350 0.000 0.000 0.311 224 T C -0.936 173.853 174.700 0.147 0.000 1.183 224 T CA -0.926 61.213 62.100 0.064 0.000 1.020 224 T CB 2.036 70.963 68.868 0.099 0.000 1.165 224 T HN 0.278 nan 8.240 nan 0.000 0.482 225 E N 1.332 121.626 120.200 0.156 0.000 2.343 225 E HA 0.635 4.985 4.350 0.000 0.000 0.269 225 E C -0.674 176.154 176.600 0.380 0.000 1.047 225 E CA -0.595 55.926 56.400 0.203 0.000 0.874 225 E CB 0.921 30.765 29.700 0.240 0.000 1.033 225 E HN 0.676 nan 8.360 nan 0.000 0.409 226 F N -0.951 119.155 119.950 0.260 0.000 2.926 226 F HA 0.517 5.044 4.527 0.000 0.000 0.321 226 F C -2.138 173.772 175.800 0.183 0.000 1.168 226 F CA -1.210 56.860 58.000 0.116 0.000 0.890 226 F CB 1.353 40.347 39.000 -0.009 0.000 1.357 226 F HN 0.519 nan 8.300 nan 0.000 0.468 227 W N 4.100 125.354 121.300 -0.077 0.000 2.740 227 W HA 0.330 4.990 4.660 0.000 0.000 0.316 227 W C -0.465 176.026 176.519 -0.047 0.000 1.020 227 W CA -0.810 56.416 57.345 -0.197 0.000 1.278 227 W CB 1.922 30.888 29.460 -0.824 0.000 1.224 227 W HN 0.863 nan 8.180 nan 0.000 0.393 228 L N 5.014 126.160 121.223 -0.128 0.000 2.051 228 L HA 0.052 4.392 4.340 0.000 0.000 0.214 228 L C 0.983 177.641 176.870 -0.352 0.000 1.076 228 L CA 3.048 57.793 54.840 -0.158 0.000 0.758 228 L CB -0.660 41.372 42.059 -0.044 0.000 0.890 228 L HN 0.714 nan 8.230 nan 0.000 0.433 229 G N -1.659 106.796 108.800 -0.576 0.000 3.400 229 G HA2 -0.180 3.780 3.960 0.000 0.000 0.679 229 G HA3 -0.180 3.780 3.960 0.000 0.000 0.679 229 G C 0.246 174.893 174.900 -0.423 0.000 1.239 229 G CA -0.037 44.889 45.100 -0.291 0.000 1.049 229 G HN 0.339 nan 8.290 nan 0.000 0.539 230 N N 0.345 118.819 118.700 -0.377 0.000 2.096 230 N HA -0.278 4.462 4.740 0.000 0.000 0.195 230 N C 1.952 176.914 175.510 -0.912 0.000 1.017 230 N CA 1.793 54.362 53.050 -0.802 0.000 0.870 230 N CB 0.015 37.702 38.487 -1.332 0.000 1.024 230 N HN 0.655 nan 8.380 nan 0.000 0.434 231 E N 1.499 121.260 120.200 -0.731 0.000 2.077 231 E HA -0.143 4.207 4.350 0.000 0.000 0.193 231 E C 1.552 177.978 176.600 -0.290 0.000 0.989 231 E CA 1.467 57.649 56.400 -0.364 0.000 0.800 231 E CB 0.104 29.710 29.700 -0.158 0.000 0.746 231 E HN 0.274 nan 8.360 nan 0.000 0.452 232 K N -0.172 119.958 120.400 -0.450 0.000 2.057 232 K HA -0.017 4.303 4.320 0.000 0.000 0.206 232 K C 2.231 178.636 176.600 -0.326 0.000 1.050 232 K CA 1.502 57.449 56.287 -0.566 0.000 0.935 232 K CB -0.217 31.691 32.500 -0.986 0.000 0.715 232 K HN 0.192 nan 8.250 nan 0.000 0.439 233 I N 0.578 120.924 120.570 -0.373 0.000 2.335 233 I HA -0.290 3.880 4.170 0.000 0.000 0.251 233 I C 2.543 178.529 176.117 -0.218 0.000 1.129 233 I CA 1.329 62.427 61.300 -0.337 0.000 1.402 233 I CB -0.409 37.242 38.000 -0.583 0.000 1.069 233 I HN 0.267 nan 8.210 nan 0.000 0.424 234 H N 1.536 120.431 119.070 -0.292 0.000 2.307 234 H HA -0.085 4.471 4.556 0.000 0.000 0.303 234 H C 2.104 177.360 175.328 -0.120 0.000 1.073 234 H CA 1.673 57.614 56.048 -0.179 0.000 1.338 234 H CB -0.350 29.355 29.762 -0.095 0.000 1.389 234 H HN 0.162 nan 8.280 nan 0.000 0.503 235 L N -0.136 120.865 121.223 -0.370 0.000 2.042 235 L HA -0.165 4.175 4.340 0.000 0.000 0.210 235 L C 2.559 179.304 176.870 -0.209 0.000 1.076 235 L CA 1.512 56.159 54.840 -0.321 0.000 0.749 235 L CB -0.403 41.606 42.059 -0.083 0.000 0.893 235 L HN 0.345 nan 8.230 nan 0.000 0.432 236 I N -0.590 119.886 120.570 -0.156 0.000 2.315 236 I HA -0.233 3.937 4.170 0.000 0.000 0.248 236 I C 2.497 178.308 176.117 -0.509 0.000 1.117 236 I CA 1.524 62.701 61.300 -0.205 0.000 1.404 236 I CB -0.314 37.607 38.000 -0.132 0.000 1.071 236 I HN 0.301 nan 8.210 nan 0.000 0.419 237 S N -0.930 114.506 115.700 -0.440 0.000 2.558 237 S HA -0.019 4.451 4.470 0.000 0.000 0.217 237 S C 1.398 175.878 174.600 -0.200 0.000 0.975 237 S CA 0.581 58.523 58.200 -0.430 0.000 0.912 237 S CB -0.584 62.480 63.200 -0.228 0.000 0.776 237 S HN 0.527 nan 8.310 nan 0.000 0.526 238 T N -0.543 113.888 114.554 -0.204 0.000 3.308 238 T HA 0.348 4.698 4.350 0.000 0.000 0.270 238 T C -0.217 174.436 174.700 -0.078 0.000 0.992 238 T CA -0.668 61.360 62.100 -0.120 0.000 0.931 238 T CB -0.249 68.528 68.868 -0.151 0.000 1.142 238 T HN 0.307 nan 8.240 nan 0.000 0.525 239 Q N 1.709 121.492 119.800 -0.028 0.000 2.304 239 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 239 Q C -0.078 175.948 176.000 0.043 0.000 0.965 239 Q CA -0.408 55.404 55.803 0.015 0.000 0.898 239 Q CB 0.878 29.657 28.738 0.068 0.000 1.196 239 Q HN 0.357 nan 8.270 nan 0.000 0.402 240 S N 2.041 117.758 115.700 0.028 0.000 2.642 240 S HA 0.013 4.483 4.470 0.000 0.000 0.308 240 S C 0.616 175.242 174.600 0.044 0.000 1.255 240 S CA 0.518 58.737 58.200 0.032 0.000 1.057 240 S CB 0.131 63.345 63.200 0.024 0.000 0.785 240 S HN 0.853 nan 8.310 nan 0.000 0.500 241 A N 3.346 126.193 122.820 0.044 0.000 2.640 241 A HA -0.193 4.127 4.320 0.000 0.000 0.300 241 A C 0.199 177.818 177.584 0.058 0.000 1.499 241 A CA 0.768 52.833 52.037 0.046 0.000 0.759 241 A CB -1.961 17.059 19.000 0.033 0.000 1.048 241 A HN 0.746 nan 8.150 nan 0.000 0.450 242 I N 0.778 121.401 120.570 0.088 0.000 2.603 242 I HA 0.222 4.393 4.170 0.000 0.000 0.276 242 I C -2.352 173.868 176.117 0.171 0.000 1.133 242 I CA -1.646 59.717 61.300 0.105 0.000 1.070 242 I CB 2.046 40.117 38.000 0.119 0.000 1.215 242 I HN 0.199 nan 8.210 nan 0.000 0.487 243 P HA 0.115 nan 4.420 nan 0.000 0.271 243 P C -1.213 176.210 177.300 0.204 0.000 1.226 243 P CA 0.344 63.541 63.100 0.161 0.000 0.765 243 P CB 0.803 32.557 31.700 0.090 0.000 0.835 244 Y N 1.651 122.037 120.300 0.144 0.000 2.545 244 Y HA 0.594 5.144 4.550 -0.000 0.000 0.324 244 Y C 0.561 176.609 175.900 0.248 0.000 1.220 244 Y CA -0.322 57.894 58.100 0.193 0.000 1.290 244 Y CB 1.747 40.353 38.460 0.243 0.000 1.355 244 Y HN 0.493 nan 8.280 nan 0.000 0.516 245 A N 1.653 124.710 122.820 0.394 0.000 2.449 245 A HA 0.644 4.964 4.320 0.000 0.000 0.302 245 A C -2.218 175.525 177.584 0.264 0.000 1.048 245 A CA -0.623 51.612 52.037 0.330 0.000 0.708 245 A CB 1.276 20.451 19.000 0.292 0.000 1.274 245 A HN 0.595 nan 8.150 nan 0.000 0.410 246 L N 1.568 122.881 121.223 0.151 0.000 2.317 246 L HA 0.840 5.180 4.340 0.000 0.000 0.281 246 L C -0.035 176.873 176.870 0.064 0.000 1.024 246 L CA -0.284 54.508 54.840 -0.080 0.000 0.810 246 L CB 1.368 43.139 42.059 -0.482 0.000 1.240 246 L HN 0.773 nan 8.230 nan 0.000 0.427 247 R N 4.063 124.554 120.500 -0.015 0.000 2.534 247 R HA 0.772 5.112 4.340 0.000 0.000 0.301 247 R C -1.931 174.181 176.300 -0.314 0.000 0.961 247 R CA -0.667 55.342 56.100 -0.151 0.000 0.871 247 R CB 1.785 31.885 30.300 -0.334 0.000 1.170 247 R HN 0.587 nan 8.270 nan 0.000 0.446 248 V N 3.501 123.216 119.914 -0.333 0.000 2.483 248 V HA 0.393 4.513 4.120 0.000 0.000 0.295 248 V C -0.399 175.391 176.094 -0.506 0.000 1.035 248 V CA -0.593 61.424 62.300 -0.471 0.000 0.896 248 V CB 1.590 33.015 31.823 -0.664 0.000 0.986 248 V HN 0.821 nan 8.190 nan 0.000 0.447 249 E N 4.158 124.062 120.200 -0.493 0.000 2.255 249 E HA 0.494 4.844 4.350 0.000 0.000 0.256 249 E C -1.582 174.759 176.600 -0.432 0.000 0.887 249 E CA -0.588 55.538 56.400 -0.458 0.000 0.782 249 E CB 1.266 30.726 29.700 -0.400 0.000 1.214 249 E HN 0.422 nan 8.360 nan 0.000 0.417 250 L N 2.426 123.356 121.223 -0.488 0.000 2.358 250 L HA 0.591 4.931 4.340 0.000 0.000 0.268 250 L C -0.089 176.648 176.870 -0.221 0.000 1.032 250 L CA -0.435 54.191 54.840 -0.358 0.000 0.805 250 L CB 1.359 43.191 42.059 -0.378 0.000 1.253 250 L HN 0.692 nan 8.230 nan 0.000 0.452 251 E N 0.450 120.626 120.200 -0.040 0.000 2.307 251 E HA 0.225 4.575 4.350 0.000 0.000 0.280 251 E C -1.490 175.144 176.600 0.056 0.000 0.900 251 E CA -0.529 55.896 56.400 0.043 0.000 0.790 251 E CB 1.862 31.506 29.700 -0.094 0.000 1.261 251 E HN 0.748 nan 8.360 nan 0.000 0.405 252 D N 1.737 122.277 120.400 0.233 0.000 2.414 252 D HA 0.044 4.684 4.640 0.000 0.000 0.259 252 D C 0.364 176.682 176.300 0.029 0.000 1.269 252 D CA -0.180 53.928 54.000 0.180 0.000 1.028 252 D CB 0.364 41.362 40.800 0.331 0.000 1.093 252 D HN 0.470 nan 8.370 nan 0.000 0.545 253 W N -1.158 120.241 121.300 0.164 0.000 3.345 253 W HA 0.260 4.920 4.660 0.000 0.000 0.282 253 W C 0.997 177.578 176.519 0.103 0.000 1.302 253 W CA -0.362 57.051 57.345 0.114 0.000 1.724 253 W CB -0.297 29.229 29.460 0.111 0.000 1.104 253 W HN 0.291 nan 8.180 nan 0.000 0.694 254 N N -0.915 117.943 118.700 0.262 0.000 2.294 254 N HA 0.153 4.893 4.740 0.000 0.000 0.186 254 N C 1.674 177.252 175.510 0.114 0.000 1.107 254 N CA 1.148 54.298 53.050 0.167 0.000 0.884 254 N CB 1.100 39.662 38.487 0.125 0.000 1.030 254 N HN 0.249 nan 8.380 nan 0.000 0.482 255 G N 0.883 109.746 108.800 0.105 0.000 2.617 255 G HA2 -0.189 3.771 3.960 0.000 0.000 0.197 255 G HA3 -0.189 3.771 3.960 0.000 0.000 0.197 255 G C 0.211 175.164 174.900 0.089 0.000 1.017 255 G CA -0.593 44.552 45.100 0.074 0.000 0.713 255 G HN 0.165 nan 8.290 nan 0.000 0.481 256 R N 1.592 122.175 120.500 0.138 0.000 2.643 256 R HA 0.536 4.876 4.340 0.000 0.000 0.270 256 R C 0.466 176.935 176.300 0.282 0.000 1.061 256 R CA 1.164 57.388 56.100 0.206 0.000 1.107 256 R CB 0.653 31.110 30.300 0.262 0.000 0.999 256 R HN 0.458 nan 8.270 nan 0.000 0.460 257 T N -1.657 113.012 114.554 0.192 0.000 2.903 257 T HA 0.653 5.003 4.350 0.000 0.000 0.299 257 T C -0.646 173.951 174.700 -0.172 0.000 1.093 257 T CA -0.899 61.207 62.100 0.011 0.000 1.002 257 T CB 1.901 70.724 68.868 -0.076 0.000 1.127 257 T HN 0.598 nan 8.240 nan 0.000 0.488 258 S N 0.354 115.727 115.700 -0.546 0.000 2.638 258 S HA 0.925 5.395 4.470 0.000 0.000 0.274 258 S C -0.510 173.741 174.600 -0.582 0.000 1.157 258 S CA -0.545 57.277 58.200 -0.631 0.000 0.826 258 S CB 1.541 64.028 63.200 -1.188 0.000 1.139 258 S HN 1.504 nan 8.310 nan 0.000 0.474 259 T N -2.391 111.901 114.554 -0.436 0.000 2.864 259 T HA 0.911 5.261 4.350 0.000 0.000 0.289 259 T C -0.796 173.750 174.700 -0.257 0.000 1.082 259 T CA -0.719 61.156 62.100 -0.375 0.000 1.009 259 T CB 1.399 70.090 68.868 -0.295 0.000 1.234 259 T HN 1.962 nan 8.240 nan 0.000 0.526 260 A N 1.384 124.075 122.820 -0.215 0.000 2.485 260 A HA 0.622 4.942 4.320 0.000 0.000 0.285 260 A C -1.737 175.799 177.584 -0.080 0.000 1.045 260 A CA -0.827 51.210 52.037 -0.000 0.000 0.792 260 A CB 1.000 20.108 19.000 0.179 0.000 1.307 260 A HN 0.742 nan 8.150 nan 0.000 0.406 261 D N 1.300 121.550 120.400 -0.249 0.000 2.192 261 D HA 0.541 5.181 4.640 0.000 0.000 0.246 261 D C -1.205 174.826 176.300 -0.448 0.000 1.042 261 D CA 0.457 54.327 54.000 -0.218 0.000 0.847 261 D CB 1.236 41.950 40.800 -0.144 0.000 1.186 261 D HN 0.443 nan 8.370 nan 0.000 0.461 262 Y N 0.337 120.593 120.300 -0.074 0.000 2.341 262 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 262 Y C 0.458 176.332 175.900 -0.043 0.000 0.965 262 Y CA -1.077 56.959 58.100 -0.107 0.000 1.108 262 Y CB 1.780 40.137 38.460 -0.172 0.000 1.180 262 Y HN 0.378 nan 8.280 nan 0.000 0.458 263 A N 3.808 126.541 122.820 -0.144 0.000 2.304 263 A HA 0.677 4.997 4.320 0.000 0.000 0.301 263 A C 0.071 177.515 177.584 -0.234 0.000 1.132 263 A CA -0.573 51.275 52.037 -0.315 0.000 0.819 263 A CB 0.281 18.746 19.000 -0.891 0.000 1.094 263 A HN 0.882 nan 8.150 nan 0.000 0.492 264 M N 0.424 119.908 119.600 -0.192 0.000 2.417 264 M HA -0.149 4.331 4.480 0.000 0.000 0.205 264 M C -0.416 175.985 176.300 0.169 0.000 0.452 264 M CA 0.262 55.537 55.300 -0.041 0.000 0.512 264 M CB -2.645 29.893 32.600 -0.104 0.000 1.774 264 M HN 0.736 nan 8.290 nan 0.000 0.874 265 F N 1.865 121.895 119.950 0.133 0.000 2.506 265 F HA 0.511 5.038 4.527 0.000 0.000 0.351 265 F C 0.654 176.519 175.800 0.107 0.000 1.136 265 F CA 0.770 58.871 58.000 0.169 0.000 1.298 265 F CB 0.571 39.703 39.000 0.220 0.000 1.145 265 F HN 0.245 nan 8.300 nan 0.000 0.593 266 K N 2.961 122.818 120.400 -0.906 0.000 2.610 266 K HA 0.568 4.888 4.320 0.000 0.000 0.278 266 K C -2.026 174.091 176.600 -0.805 0.000 0.964 266 K CA -0.898 54.978 56.287 -0.684 0.000 0.859 266 K CB 2.389 34.738 32.500 -0.252 0.000 1.434 266 K HN 0.381 nan 8.250 nan 0.000 0.410 267 V N 1.593 121.248 119.914 -0.433 0.000 2.569 267 V HA 0.457 4.577 4.120 0.000 0.000 0.301 267 V C 0.327 176.462 176.094 0.068 0.000 1.044 267 V CA -0.747 61.441 62.300 -0.187 0.000 0.874 267 V CB 1.705 33.450 31.823 -0.130 0.000 1.002 267 V HN 0.932 nan 8.190 nan 0.000 0.424 268 G N 5.604 114.431 108.800 0.045 0.000 2.651 268 G HA2 0.492 4.452 3.960 0.000 0.000 0.260 268 G HA3 0.492 4.452 3.960 0.000 0.000 0.260 268 G C -2.423 172.285 174.900 -0.320 0.000 1.216 268 G CA -0.975 44.105 45.100 -0.034 0.000 0.913 268 G HN 0.531 nan 8.290 nan 0.000 0.535 269 P HA 0.047 nan 4.420 nan 0.000 0.271 269 P C 0.404 177.436 177.300 -0.446 0.000 1.244 269 P CA -0.098 62.605 63.100 -0.661 0.000 0.793 269 P CB 1.172 32.685 31.700 -0.312 0.000 0.984 270 E N 0.760 120.627 120.200 -0.556 0.000 2.265 270 E HA -0.177 4.173 4.350 0.000 0.000 0.196 270 E C 1.910 178.296 176.600 -0.356 0.000 0.996 270 E CA 1.127 56.994 56.400 -0.888 0.000 0.832 270 E CB -0.473 28.938 29.700 -0.481 0.000 0.756 270 E HN 0.463 nan 8.360 nan 0.000 0.491 271 A N 1.033 123.723 122.820 -0.218 0.000 1.940 271 A HA -0.209 4.111 4.320 0.000 0.000 0.219 271 A C 1.811 179.325 177.584 -0.116 0.000 1.176 271 A CA 1.879 53.839 52.037 -0.127 0.000 0.631 271 A CB -0.275 18.676 19.000 -0.083 0.000 0.814 271 A HN 0.298 nan 8.150 nan 0.000 0.446 272 D N -1.087 119.239 120.400 -0.124 0.000 2.491 272 D HA 0.135 4.775 4.640 0.000 0.000 0.228 272 D C -0.177 176.104 176.300 -0.031 0.000 1.183 272 D CA -0.108 53.852 54.000 -0.067 0.000 0.827 272 D CB -0.228 40.546 40.800 -0.044 0.000 0.989 272 D HN 0.113 nan 8.370 nan 0.000 0.494 273 K N 0.725 121.083 120.400 -0.070 0.000 3.096 273 K HA -0.247 4.073 4.320 0.000 0.000 0.266 273 K C -0.668 176.086 176.600 0.256 0.000 1.043 273 K CA 0.354 56.699 56.287 0.097 0.000 0.758 273 K CB -2.372 30.197 32.500 0.116 0.000 1.260 273 K HN 0.441 nan 8.250 nan 0.000 0.481 274 Y N -1.338 119.065 120.300 0.171 0.000 2.981 274 Y HA -0.299 4.251 4.550 0.000 0.000 0.204 274 Y C 1.039 177.111 175.900 0.286 0.000 1.265 274 Y CA 1.135 59.302 58.100 0.111 0.000 0.941 274 Y CB -1.609 36.846 38.460 -0.008 0.000 1.254 274 Y HN 0.310 nan 8.280 nan 0.000 0.469 275 R N 1.099 121.766 120.500 0.279 0.000 2.491 275 R HA 0.384 4.724 4.340 0.000 0.000 0.283 275 R C -0.053 176.269 176.300 0.037 0.000 1.072 275 R CA -0.715 55.511 56.100 0.210 0.000 1.048 275 R CB 0.477 30.823 30.300 0.076 0.000 0.983 275 R HN 0.377 nan 8.270 nan 0.000 0.450 276 L N 3.812 124.919 121.223 -0.192 0.000 2.312 276 L HA 0.446 4.786 4.340 0.000 0.000 0.281 276 L C -0.790 175.871 176.870 -0.348 0.000 1.070 276 L CA 0.365 54.861 54.840 -0.573 0.000 0.805 276 L CB 1.732 42.962 42.059 -1.381 0.000 1.174 276 L HN 0.866 nan 8.230 nan 0.000 0.434 277 T N 1.702 116.078 114.554 -0.298 0.000 2.932 277 T HA 0.691 5.041 4.350 0.000 0.000 0.318 277 T C -1.165 173.517 174.700 -0.029 0.000 1.265 277 T CA -0.559 61.421 62.100 -0.201 0.000 1.036 277 T CB 1.296 70.064 68.868 -0.166 0.000 1.209 277 T HN 0.830 nan 8.240 nan 0.000 0.484 278 Y N -0.272 120.046 120.300 0.029 0.000 2.521 278 Y HA 0.823 5.373 4.550 0.000 0.000 0.332 278 Y C 0.707 176.665 175.900 0.097 0.000 1.121 278 Y CA -1.033 57.130 58.100 0.105 0.000 1.037 278 Y CB 0.823 39.453 38.460 0.283 0.000 1.330 278 Y HN 0.819 nan 8.280 nan 0.000 0.452 279 A N 2.682 125.610 122.820 0.180 0.000 1.835 279 A HA 0.171 4.491 4.320 0.000 0.000 0.215 279 A C -0.019 177.807 177.584 0.403 0.000 1.199 279 A CA 2.405 54.548 52.037 0.178 0.000 0.615 279 A CB -0.806 18.267 19.000 0.121 0.000 0.838 279 A HN 1.167 nan 8.150 nan 0.000 0.444 280 Y N -5.629 114.932 120.300 0.434 0.000 2.638 280 Y HA 0.601 5.151 4.550 0.000 0.000 0.335 280 Y C -0.772 175.356 175.900 0.381 0.000 1.155 280 Y CA -2.479 55.894 58.100 0.455 0.000 1.046 280 Y CB 0.289 38.891 38.460 0.236 0.000 1.303 280 Y HN 0.159 nan 8.280 nan 0.000 0.460 281 F N 2.707 122.844 119.950 0.311 0.000 2.471 281 F HA 0.591 5.118 4.527 0.000 0.000 0.365 281 F C 0.735 176.568 175.800 0.056 0.000 1.095 281 F CA -0.474 57.455 58.000 -0.119 0.000 1.174 281 F CB 1.121 40.072 39.000 -0.081 0.000 1.105 281 F HN 0.781 nan 8.300 nan 0.000 0.535 282 A N 4.909 127.342 122.820 -0.645 0.000 2.259 282 A HA 0.526 4.846 4.320 0.000 0.000 0.208 282 A C 1.026 178.205 177.584 -0.674 0.000 1.201 282 A CA 0.529 52.338 52.037 -0.380 0.000 0.824 282 A CB -1.398 17.511 19.000 -0.151 0.000 0.838 282 A HN 1.744 nan 8.150 nan 0.000 0.485 283 G N -2.695 105.131 108.800 -1.623 0.000 2.629 283 G HA2 0.507 4.467 3.960 0.000 0.000 0.686 283 G HA3 0.507 4.467 3.960 0.000 0.000 0.686 283 G C -0.049 174.447 174.900 -0.674 0.000 1.232 283 G CA -0.435 44.072 45.100 -0.988 0.000 0.803 283 G HN 2.185 nan 8.290 nan 0.000 0.638 284 G N 0.329 109.099 108.800 -0.050 0.000 1.950 284 G HA2 0.579 4.539 3.960 0.000 0.000 0.231 284 G HA3 0.579 4.539 3.960 0.000 0.000 0.231 284 G C 0.227 175.216 174.900 0.148 0.000 1.685 284 G CA 0.659 45.796 45.100 0.061 0.000 0.922 284 G HN 1.766 nan 8.290 nan 0.000 0.717 285 D N 0.776 121.195 120.400 0.032 0.000 2.411 285 D HA 0.019 4.659 4.640 0.000 0.000 0.226 285 D C 1.699 177.994 176.300 -0.008 0.000 0.988 285 D CA 1.094 55.122 54.000 0.047 0.000 0.938 285 D CB 0.165 40.981 40.800 0.026 0.000 0.883 285 D HN 0.685 nan 8.370 nan 0.000 0.525 286 A N -0.156 122.602 122.820 -0.103 0.000 2.195 286 A HA 0.534 4.854 4.320 0.000 0.000 0.210 286 A C 1.294 179.022 177.584 0.240 0.000 1.165 286 A CA 0.569 52.445 52.037 -0.268 0.000 0.806 286 A CB -0.239 18.451 19.000 -0.516 0.000 0.847 286 A HN 0.673 nan 8.150 nan 0.000 0.482 287 G N -0.289 108.670 108.800 0.265 0.000 2.721 287 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 287 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 287 G C -0.639 174.283 174.900 0.038 0.000 1.236 287 G CA -0.096 45.109 45.100 0.174 0.000 0.786 287 G HN 0.297 nan 8.290 nan 0.000 0.616 288 D N 1.507 121.604 120.400 -0.505 0.000 2.688 288 D HA 0.501 5.141 4.640 0.000 0.000 0.228 288 D C 1.655 177.804 176.300 -0.251 0.000 1.116 288 D CA 0.874 54.450 54.000 -0.705 0.000 1.023 288 D CB 0.138 40.193 40.800 -1.241 0.000 1.100 288 D HN 0.879 nan 8.370 nan 0.000 0.487 289 A N 2.367 124.914 122.820 -0.456 0.000 1.908 289 A HA -0.199 4.121 4.320 0.000 0.000 0.218 289 A C 1.746 179.281 177.584 -0.081 0.000 1.181 289 A CA 0.740 52.372 52.037 -0.674 0.000 0.627 289 A CB -0.730 17.098 19.000 -1.955 0.000 0.818 289 A HN 0.483 nan 8.150 nan 0.000 0.445 290 F N 0.435 120.298 119.950 -0.145 0.000 2.380 290 F HA -0.160 4.367 4.527 0.000 0.000 0.299 290 F C 1.760 177.751 175.800 0.318 0.000 1.064 290 F CA 1.398 59.534 58.000 0.226 0.000 1.432 290 F CB -0.869 38.207 39.000 0.126 0.000 1.089 290 F HN 0.380 nan 8.300 nan 0.000 0.562 291 D N -0.639 119.987 120.400 0.377 0.000 2.355 291 D HA 0.248 4.888 4.640 0.000 0.000 0.218 291 D C 0.824 177.230 176.300 0.177 0.000 1.004 291 D CA 1.063 55.228 54.000 0.276 0.000 0.880 291 D CB 0.131 41.040 40.800 0.183 0.000 0.911 291 D HN 0.266 nan 8.370 nan 0.000 0.528 292 G N -0.705 108.199 108.800 0.174 0.000 2.788 292 G HA2 -0.077 3.883 3.960 0.000 0.000 0.686 292 G HA3 -0.077 3.883 3.960 0.000 0.000 0.686 292 G C -0.861 174.124 174.900 0.142 0.000 1.147 292 G CA -0.543 44.637 45.100 0.133 0.000 0.755 292 G HN 0.122 nan 8.290 nan 0.000 0.634 293 F N 0.728 120.610 119.950 -0.113 0.000 2.611 293 F HA 0.783 5.310 4.527 0.000 0.000 0.374 293 F C 0.204 175.815 175.800 -0.316 0.000 1.110 293 F CA -0.975 56.829 58.000 -0.327 0.000 1.090 293 F CB 2.305 40.877 39.000 -0.713 0.000 1.388 293 F HN 0.504 nan 8.300 nan 0.000 0.501 294 D N 0.951 120.670 120.400 -1.135 0.000 2.400 294 D HA 0.244 4.884 4.640 0.000 0.000 0.272 294 D C -0.111 175.804 176.300 -0.642 0.000 1.220 294 D CA -0.040 53.557 54.000 -0.672 0.000 0.897 294 D CB -0.157 40.312 40.800 -0.552 0.000 1.134 294 D HN 0.256 nan 8.370 nan 0.000 0.507 295 F N 1.246 121.176 119.950 -0.033 0.000 2.604 295 F HA 0.185 4.712 4.527 0.000 0.000 0.298 295 F C 2.372 178.196 175.800 0.041 0.000 1.131 295 F CA 0.874 58.939 58.000 0.108 0.000 1.457 295 F CB 0.136 39.243 39.000 0.178 0.000 1.095 295 F HN 0.555 nan 8.300 nan 0.000 0.574 296 G N -0.194 108.682 108.800 0.127 0.000 2.383 296 G HA2 -0.349 3.611 3.960 0.000 0.000 0.229 296 G HA3 -0.349 3.611 3.960 0.000 0.000 0.229 296 G C 1.135 176.100 174.900 0.110 0.000 1.089 296 G CA 0.347 45.496 45.100 0.082 0.000 0.640 296 G HN 0.284 nan 8.290 nan 0.000 0.510 297 D N 1.299 121.794 120.400 0.160 0.000 2.220 297 D HA -0.035 4.605 4.640 0.000 0.000 0.198 297 D C 0.816 177.183 176.300 0.112 0.000 1.001 297 D CA 1.967 56.044 54.000 0.129 0.000 0.875 297 D CB 0.081 40.960 40.800 0.131 0.000 0.921 297 D HN 0.657 nan 8.370 nan 0.000 0.454 298 D N -2.743 117.732 120.400 0.125 0.000 2.661 298 D HA 0.190 4.830 4.640 0.000 0.000 0.228 298 D C -2.223 174.122 176.300 0.075 0.000 1.210 298 D CA -1.609 52.460 54.000 0.114 0.000 0.826 298 D CB 2.336 43.241 40.800 0.175 0.000 1.542 298 D HN -0.367 nan 8.370 nan 0.000 0.447 299 P HA 0.042 nan 4.420 nan 0.000 0.221 299 P C 0.222 177.496 177.300 -0.043 0.000 1.150 299 P CA 0.626 63.724 63.100 -0.004 0.000 0.800 299 P CB 0.337 32.031 31.700 -0.010 0.000 0.787 300 S N -0.915 114.752 115.700 -0.055 0.000 2.622 300 S HA 0.051 4.521 4.470 0.000 0.000 0.236 300 S C 0.904 175.429 174.600 -0.125 0.000 0.956 300 S CA -0.032 58.035 58.200 -0.223 0.000 0.971 300 S CB -0.621 62.244 63.200 -0.559 0.000 0.782 300 S HN 0.104 nan 8.310 nan 0.000 0.468 301 D N 2.803 123.231 120.400 0.047 0.000 2.103 301 D HA -0.166 4.474 4.640 0.000 0.000 0.190 301 D C 1.954 178.328 176.300 0.124 0.000 0.997 301 D CA 1.328 55.422 54.000 0.156 0.000 0.833 301 D CB -0.062 40.824 40.800 0.143 0.000 0.961 301 D HN 0.181 nan 8.370 nan 0.000 0.447 302 K N -0.513 119.910 120.400 0.038 0.000 2.074 302 K HA -0.152 4.168 4.320 0.000 0.000 0.209 302 K C 1.932 178.576 176.600 0.073 0.000 1.048 302 K CA 1.014 57.324 56.287 0.038 0.000 0.926 302 K CB -0.644 31.859 32.500 0.004 0.000 0.713 302 K HN 0.149 nan 8.250 nan 0.000 0.444 303 F N -0.522 119.342 119.950 -0.143 0.000 2.325 303 F HA 0.042 4.569 4.527 0.000 0.000 0.299 303 F C 0.759 176.519 175.800 -0.066 0.000 1.090 303 F CA 0.729 58.617 58.000 -0.188 0.000 1.392 303 F CB 0.139 38.907 39.000 -0.386 0.000 1.053 303 F HN -0.043 nan 8.300 nan 0.000 0.521 304 F N 0.105 120.049 119.950 -0.010 0.000 2.660 304 F HA 0.220 4.747 4.527 0.000 0.000 0.297 304 F C 1.276 177.003 175.800 -0.121 0.000 1.132 304 F CA 0.270 58.205 58.000 -0.108 0.000 1.372 304 F CB -1.003 37.992 39.000 -0.008 0.000 1.003 304 F HN 0.028 nan 8.300 nan 0.000 0.524 305 T N -4.529 110.052 114.554 0.045 0.000 3.502 305 T HA 0.144 4.494 4.350 0.000 0.000 0.310 305 T C 0.404 175.001 174.700 -0.171 0.000 0.902 305 T CA -0.069 62.026 62.100 -0.009 0.000 0.964 305 T CB -0.669 68.344 68.868 0.242 0.000 1.200 305 T HN 0.038 nan 8.240 nan 0.000 0.599 306 S N 0.768 116.357 115.700 -0.185 0.000 2.601 306 S HA 0.468 4.938 4.470 0.000 0.000 0.271 306 S C 0.246 174.644 174.600 -0.336 0.000 1.305 306 S CA -0.320 57.802 58.200 -0.130 0.000 1.022 306 S CB 0.842 64.010 63.200 -0.054 0.000 0.940 306 S HN 0.436 nan 8.310 nan 0.000 0.525 307 H N -0.132 118.937 119.070 -0.002 0.000 2.986 307 H HA 0.357 4.913 4.556 0.000 0.000 0.267 307 H C 0.323 175.524 175.328 -0.211 0.000 1.072 307 H CA -0.309 55.646 56.048 -0.155 0.000 1.202 307 H CB 0.041 29.531 29.762 -0.453 0.000 1.535 307 H HN 0.711 nan 8.280 nan 0.000 0.522 308 N N 0.603 119.299 118.700 -0.006 0.000 2.452 308 N HA 0.176 4.916 4.740 0.000 0.000 0.266 308 N C 0.855 176.263 175.510 -0.171 0.000 1.175 308 N CA 0.787 53.736 53.050 -0.167 0.000 0.945 308 N CB 0.300 38.568 38.487 -0.365 0.000 1.063 308 N HN 0.553 nan 8.380 nan 0.000 0.472 309 G N 2.958 111.647 108.800 -0.185 0.000 2.234 309 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 309 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 309 G C 0.213 175.080 174.900 -0.055 0.000 0.997 309 G CA -0.334 44.696 45.100 -0.116 0.000 0.623 309 G HN 0.469 nan 8.290 nan 0.000 0.514 310 M N 1.443 121.021 119.600 -0.037 0.000 2.248 310 M HA 0.308 4.788 4.480 0.000 0.000 0.337 310 M C 1.047 177.462 176.300 0.192 0.000 1.121 310 M CA 0.413 55.749 55.300 0.059 0.000 1.155 310 M CB 0.251 32.908 32.600 0.095 0.000 1.514 310 M HN 0.414 nan 8.290 nan 0.000 0.452 311 Q N 0.462 120.388 119.800 0.208 0.000 2.272 311 Q HA 0.429 4.769 4.340 0.000 0.000 0.192 311 Q C -1.042 175.211 176.000 0.423 0.000 1.059 311 Q CA -0.446 55.544 55.803 0.311 0.000 1.084 311 Q CB 0.807 29.654 28.738 0.181 0.000 1.139 311 Q HN 0.528 nan 8.270 nan 0.000 0.593 312 F N -0.131 119.969 119.950 0.250 0.000 2.425 312 F HA 0.373 4.900 4.527 0.000 0.000 0.331 312 F C -0.567 175.343 175.800 0.183 0.000 1.085 312 F CA -0.049 57.964 58.000 0.021 0.000 1.028 312 F CB 1.544 40.509 39.000 -0.058 0.000 1.177 312 F HN 0.233 nan 8.300 nan 0.000 0.487 313 S N 1.840 117.291 115.700 -0.414 0.000 2.548 313 S HA 0.630 5.100 4.470 0.000 0.000 0.276 313 S C -0.897 173.569 174.600 -0.225 0.000 1.129 313 S CA -0.749 57.378 58.200 -0.122 0.000 0.931 313 S CB 1.824 64.953 63.200 -0.119 0.000 1.068 313 S HN 0.769 nan 8.310 nan 0.000 0.480 314 T N -0.380 114.208 114.554 0.056 0.000 2.916 314 T HA 0.471 4.821 4.350 0.000 0.000 0.292 314 T C 1.367 176.086 174.700 0.031 0.000 1.055 314 T CA -1.065 61.072 62.100 0.062 0.000 1.009 314 T CB 0.894 69.896 68.868 0.224 0.000 1.118 314 T HN 0.847 nan 8.240 nan 0.000 0.497 315 W N 2.316 123.658 121.300 0.069 0.000 2.308 315 W HA -0.196 4.464 4.660 -0.000 0.000 0.301 315 W C 0.447 176.988 176.519 0.037 0.000 1.220 315 W CA 1.992 59.363 57.345 0.042 0.000 1.240 315 W CB -0.834 28.654 29.460 0.048 0.000 1.142 315 W HN 0.814 nan 8.180 nan 0.000 0.521 316 D N -0.226 119.637 120.400 -0.894 0.000 2.342 316 D HA 0.016 4.656 4.640 0.000 0.000 0.221 316 D C -0.463 175.568 176.300 -0.448 0.000 1.101 316 D CA -0.113 53.361 54.000 -0.878 0.000 0.837 316 D CB -0.925 38.943 40.800 -1.553 0.000 0.938 316 D HN 0.377 nan 8.370 nan 0.000 0.508 317 N N 0.533 119.046 118.700 -0.312 0.000 2.793 317 N HA 0.006 4.746 4.740 0.000 0.000 0.251 317 N C -1.819 173.547 175.510 -0.240 0.000 1.308 317 N CA -0.421 52.407 53.050 -0.370 0.000 0.781 317 N CB 1.170 39.230 38.487 -0.711 0.000 1.439 317 N HN -0.128 nan 8.380 nan 0.000 0.562 318 D N 1.862 122.153 120.400 -0.181 0.000 2.256 318 D HA 0.256 4.896 4.640 0.000 0.000 0.250 318 D C -0.446 175.784 176.300 -0.117 0.000 1.093 318 D CA 0.158 54.092 54.000 -0.111 0.000 0.882 318 D CB 0.967 41.719 40.800 -0.079 0.000 1.185 318 D HN 0.671 nan 8.370 nan 0.000 0.437 319 N N 1.725 120.384 118.700 -0.069 0.000 2.361 319 N HA 0.061 4.801 4.740 0.000 0.000 0.253 319 N C -1.110 174.395 175.510 -0.009 0.000 1.413 319 N CA -0.420 52.604 53.050 -0.044 0.000 0.821 319 N CB 0.679 39.151 38.487 -0.025 0.000 1.380 319 N HN 0.396 nan 8.380 nan 0.000 0.493 320 D N -0.190 120.207 120.400 -0.006 0.000 2.453 320 D HA 0.247 4.887 4.640 0.000 0.000 0.282 320 D C 0.274 176.582 176.300 0.013 0.000 1.222 320 D CA -0.193 53.814 54.000 0.012 0.000 1.079 320 D CB 0.649 41.468 40.800 0.032 0.000 1.128 320 D HN -0.280 nan 8.370 nan 0.000 0.568 321 K N -0.930 119.480 120.400 0.015 0.000 3.045 321 K HA 0.247 4.567 4.320 0.000 0.000 0.211 321 K C -1.184 175.437 176.600 0.035 0.000 1.141 321 K CA -0.525 55.764 56.287 0.004 0.000 1.036 321 K CB 0.008 32.492 32.500 -0.025 0.000 0.851 321 K HN 0.346 nan 8.250 nan 0.000 0.462 322 F N 1.775 121.643 119.950 -0.136 0.000 2.540 322 F HA 0.187 4.714 4.527 0.000 0.000 0.317 322 F C 1.291 177.026 175.800 -0.108 0.000 1.104 322 F CA -1.871 56.037 58.000 -0.153 0.000 0.913 322 F CB 1.544 40.454 39.000 -0.150 0.000 1.170 322 F HN 0.178 nan 8.300 nan 0.000 0.450 323 E N 2.657 122.677 120.200 -0.300 0.000 2.130 323 E HA -0.009 4.341 4.350 0.000 0.000 0.196 323 E C 1.043 177.241 176.600 -0.670 0.000 0.998 323 E CA 1.176 57.332 56.400 -0.408 0.000 0.806 323 E CB -0.224 29.289 29.700 -0.311 0.000 0.738 323 E HN 0.662 nan 8.360 nan 0.000 0.459 324 G N 0.902 108.768 108.800 -1.556 0.000 2.531 324 G HA2 0.109 4.069 3.960 0.000 0.000 0.253 324 G HA3 0.109 4.069 3.960 0.000 0.000 0.253 324 G C -0.849 173.767 174.900 -0.474 0.000 1.439 324 G CA -0.480 43.953 45.100 -1.111 0.000 1.056 324 G HN 0.254 nan 8.290 nan 0.000 0.555 325 N N -1.215 117.398 118.700 -0.145 0.000 2.626 325 N HA 0.198 4.938 4.740 0.000 0.000 0.249 325 N C 0.979 176.572 175.510 0.138 0.000 1.021 325 N CA -0.781 52.289 53.050 0.035 0.000 0.886 325 N CB 0.788 39.293 38.487 0.030 0.000 1.149 325 N HN 0.301 nan 8.380 nan 0.000 0.517 326 c N 2.042 120.760 118.600 0.198 0.000 2.393 326 c HA -0.188 4.382 4.570 0.000 0.000 0.276 326 c C 2.824 176.908 174.090 -0.010 0.000 1.215 326 c CA 1.434 57.798 56.329 0.058 0.000 1.743 326 c CB -1.229 41.271 42.510 -0.017 0.000 2.044 326 c HN 0.906 nan 8.230 nan 0.000 0.464 327 A N -0.008 122.814 122.820 0.002 0.000 1.948 327 A HA -0.297 4.023 4.320 0.000 0.000 0.220 327 A C 2.072 179.712 177.584 0.094 0.000 1.177 327 A CA 2.311 54.356 52.037 0.014 0.000 0.636 327 A CB -0.667 18.339 19.000 0.010 0.000 0.815 327 A HN 0.783 nan 8.150 nan 0.000 0.449 328 E N -0.580 119.687 120.200 0.110 0.000 2.076 328 E HA -0.174 4.176 4.350 0.000 0.000 0.190 328 E C 2.159 178.779 176.600 0.034 0.000 0.979 328 E CA 0.852 57.324 56.400 0.120 0.000 0.807 328 E CB -0.178 29.605 29.700 0.139 0.000 0.761 328 E HN 0.753 nan 8.360 nan 0.000 0.454 329 Q N 0.444 120.207 119.800 -0.062 0.000 2.061 329 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 329 Q C 1.744 177.593 176.000 -0.250 0.000 0.984 329 Q CA 1.685 57.296 55.803 -0.319 0.000 0.846 329 Q CB -0.099 28.195 28.738 -0.740 0.000 0.902 329 Q HN 0.419 nan 8.270 nan 0.000 0.421 330 D N -0.846 119.482 120.400 -0.121 0.000 2.137 330 D HA 0.012 4.652 4.640 0.000 0.000 0.202 330 D C 0.743 177.106 176.300 0.104 0.000 0.970 330 D CA 1.285 55.316 54.000 0.051 0.000 0.837 330 D CB 0.246 41.137 40.800 0.152 0.000 0.981 330 D HN 0.399 nan 8.370 nan 0.000 0.475 331 G N 1.350 110.212 108.800 0.102 0.000 2.871 331 G HA2 -0.055 3.905 3.960 0.000 0.000 0.262 331 G HA3 -0.055 3.905 3.960 0.000 0.000 0.262 331 G C 0.004 175.017 174.900 0.188 0.000 1.126 331 G CA 0.364 45.539 45.100 0.125 0.000 1.130 331 G HN 0.575 nan 8.290 nan 0.000 0.549 332 S N -1.316 114.512 115.700 0.213 0.000 2.703 332 S HA 0.918 5.388 4.470 0.000 0.000 0.273 332 S C -0.023 174.617 174.600 0.066 0.000 1.178 332 S CA 0.076 58.437 58.200 0.269 0.000 0.838 332 S CB 1.480 64.886 63.200 0.344 0.000 1.178 332 S HN 1.928 nan 8.310 nan 0.000 0.494 333 G N -0.030 108.638 108.800 -0.220 0.000 2.415 333 G HA2 0.656 4.616 3.960 0.000 0.000 0.327 333 G HA3 0.656 4.616 3.960 0.000 0.000 0.327 333 G C -1.371 173.055 174.900 -0.791 0.000 1.182 333 G CA -0.672 43.797 45.100 -1.053 0.000 0.924 333 G HN 0.798 nan 8.290 nan 0.000 0.470 334 W N 2.234 122.490 121.300 -1.741 0.000 3.073 334 W HA 0.215 4.875 4.660 -0.000 0.000 0.347 334 W C -1.491 174.314 176.519 -1.191 0.000 1.059 334 W CA -1.194 55.404 57.345 -1.245 0.000 1.075 334 W CB 0.841 30.050 29.460 -0.419 0.000 1.467 334 W HN 0.473 nan 8.180 nan 0.000 0.555 335 W N 5.161 125.999 121.300 -0.769 0.000 2.247 335 W HA 0.246 4.906 4.660 -0.000 0.000 0.394 335 W C 0.050 176.620 176.519 0.084 0.000 0.939 335 W CA -0.258 56.895 57.345 -0.320 0.000 1.548 335 W CB -0.092 29.164 29.460 -0.339 0.000 1.610 335 W HN -0.122 nan 8.180 nan 0.000 0.336 336 M N 1.662 121.367 119.600 0.175 0.000 2.274 336 M HA 0.058 4.538 4.480 0.000 0.000 0.344 336 M C 0.911 177.254 176.300 0.071 0.000 1.161 336 M CA 0.195 55.603 55.300 0.180 0.000 1.126 336 M CB 1.306 33.926 32.600 0.034 0.000 1.522 336 M HN 0.267 nan 8.290 nan 0.000 0.461 337 N N 1.777 120.471 118.700 -0.010 0.000 3.039 337 N HA 0.164 4.904 4.740 0.000 0.000 0.231 337 N C -0.419 175.019 175.510 -0.119 0.000 1.053 337 N CA 0.603 53.602 53.050 -0.085 0.000 1.191 337 N CB 0.839 39.221 38.487 -0.174 0.000 1.597 337 N HN 0.634 nan 8.380 nan 0.000 0.585 338 K N -0.391 119.893 120.400 -0.194 0.000 3.395 338 K HA 0.293 4.613 4.320 0.000 0.000 0.175 338 K C -1.054 175.310 176.600 -0.395 0.000 1.218 338 K CA -0.141 55.935 56.287 -0.351 0.000 0.720 338 K CB -0.670 31.593 32.500 -0.395 0.000 1.015 338 K HN 0.333 nan 8.250 nan 0.000 0.513 339 c N -0.033 118.293 118.600 -0.457 0.000 2.341 339 c HA 0.341 4.911 4.570 0.000 0.000 0.372 339 c C -0.035 173.928 174.090 -0.213 0.000 1.430 339 c CA 0.196 56.264 56.329 -0.435 0.000 2.316 339 c CB -0.121 42.001 42.510 -0.647 0.000 2.416 339 c HN 0.829 nan 8.230 nan 0.000 0.583 340 H N -2.233 116.836 119.070 -0.002 0.000 3.046 340 H HA 0.685 5.241 4.556 0.000 0.000 0.363 340 H C -0.213 175.312 175.328 0.327 0.000 1.203 340 H CA -0.163 56.024 56.048 0.231 0.000 1.169 340 H CB 0.784 30.687 29.762 0.236 0.000 1.851 340 H HN -0.046 nan 8.280 nan 0.000 0.546 341 A N 1.992 125.272 122.820 0.766 0.000 2.108 341 A HA 0.554 4.874 4.320 0.000 0.000 0.206 341 A C 0.989 178.757 177.584 0.306 0.000 1.212 341 A CA 0.578 52.941 52.037 0.542 0.000 0.843 341 A CB -0.028 19.197 19.000 0.375 0.000 0.902 341 A HN 1.067 nan 8.150 nan 0.000 0.477 342 G N -0.581 108.445 108.800 0.375 0.000 2.782 342 G HA2 0.497 4.457 3.960 0.000 0.000 0.280 342 G HA3 0.497 4.457 3.960 0.000 0.000 0.280 342 G C -1.313 173.675 174.900 0.146 0.000 1.526 342 G CA -0.184 45.006 45.100 0.150 0.000 1.083 342 G HN 0.362 nan 8.290 nan 0.000 0.552 343 H N 4.188 123.070 119.070 -0.313 0.000 2.887 343 H HA 0.269 4.825 4.556 0.000 0.000 0.300 343 H C 0.086 174.892 175.328 -0.871 0.000 1.038 343 H CA -0.813 54.583 56.048 -1.086 0.000 1.352 343 H CB 1.195 30.266 29.762 -1.152 0.000 1.473 343 H HN 0.350 nan 8.280 nan 0.000 0.503 344 L N 3.077 123.638 121.223 -1.103 0.000 2.509 344 L HA 0.060 4.400 4.340 0.000 0.000 0.222 344 L C 0.834 177.387 176.870 -0.528 0.000 1.123 344 L CA 0.142 54.663 54.840 -0.530 0.000 0.856 344 L CB -0.093 41.943 42.059 -0.039 0.000 0.985 344 L HN 0.509 nan 8.230 nan 0.000 0.456 345 N N 0.763 119.073 118.700 -0.650 0.000 2.276 345 N HA 0.111 4.851 4.740 0.000 0.000 0.212 345 N C 0.751 175.973 175.510 -0.479 0.000 1.127 345 N CA 0.079 52.946 53.050 -0.305 0.000 0.834 345 N CB 0.493 39.159 38.487 0.297 0.000 1.014 345 N HN 0.176 nan 8.380 nan 0.000 0.491 346 G N -0.433 107.741 108.800 -1.043 0.000 2.621 346 G HA2 0.261 4.221 3.960 0.000 0.000 0.271 346 G HA3 0.261 4.221 3.960 0.000 0.000 0.271 346 G C -0.022 174.668 174.900 -0.350 0.000 1.236 346 G CA -0.400 44.271 45.100 -0.715 0.000 0.958 346 G HN 0.012 nan 8.290 nan 0.000 0.512 347 V N 0.500 120.254 119.914 -0.266 0.000 2.540 347 V HA -0.034 4.086 4.120 0.000 0.000 0.297 347 V C -0.015 175.777 176.094 -0.504 0.000 1.024 347 V CA 0.010 62.102 62.300 -0.347 0.000 1.105 347 V CB 0.139 31.691 31.823 -0.452 0.000 0.938 347 V HN 0.508 nan 8.190 nan 0.000 0.482 348 Y N 6.698 126.745 120.300 -0.422 0.000 2.480 348 Y HA 0.297 4.847 4.550 0.000 0.000 0.341 348 Y C -0.388 175.300 175.900 -0.353 0.000 1.031 348 Y CA -0.221 57.702 58.100 -0.295 0.000 1.295 348 Y CB 0.096 38.477 38.460 -0.132 0.000 1.162 348 Y HN 0.569 nan 8.280 nan 0.000 0.523 349 Y N 4.762 124.828 120.300 -0.389 0.000 2.331 349 Y HA 0.273 4.823 4.550 0.000 0.000 0.338 349 Y C 0.457 176.137 175.900 -0.366 0.000 0.976 349 Y CA -0.846 57.082 58.100 -0.287 0.000 1.137 349 Y CB 1.066 39.327 38.460 -0.331 0.000 1.172 349 Y HN 0.589 nan 8.280 nan 0.000 0.478 350 Q N 0.949 120.710 119.800 -0.066 0.000 2.584 350 Q HA 0.347 4.687 4.340 0.000 0.000 0.218 350 Q C 1.501 177.009 176.000 -0.819 0.000 1.079 350 Q CA 1.563 57.181 55.803 -0.308 0.000 1.008 350 Q CB 0.302 29.010 28.738 -0.050 0.000 1.267 350 Q HN 0.927 nan 8.270 nan 0.000 0.586 351 G N -0.306 107.650 108.800 -1.406 0.000 2.494 351 G HA2 -0.355 3.605 3.960 0.000 0.000 0.252 351 G HA3 -0.355 3.605 3.960 0.000 0.000 0.252 351 G C 0.934 175.085 174.900 -1.248 0.000 1.025 351 G CA 1.079 45.521 45.100 -1.097 0.000 0.638 351 G HN 1.706 nan 8.290 nan 0.000 0.544 352 G N -2.109 105.973 108.800 -1.196 0.000 2.956 352 G HA2 -0.095 3.865 3.960 0.000 0.000 0.210 352 G HA3 -0.095 3.865 3.960 0.000 0.000 0.210 352 G C 0.540 175.461 174.900 0.034 0.000 1.316 352 G CA 0.784 45.560 45.100 -0.539 0.000 0.819 352 G HN 1.677 nan 8.290 nan 0.000 0.544 353 T N 1.904 116.537 114.554 0.132 0.000 2.907 353 T HA 0.566 4.916 4.350 0.000 0.000 0.298 353 T C -0.494 174.290 174.700 0.140 0.000 1.017 353 T CA 1.193 63.419 62.100 0.210 0.000 1.118 353 T CB 0.990 69.907 68.868 0.083 0.000 0.948 353 T HN 1.337 nan 8.240 nan 0.000 0.531 354 Y N -0.286 119.972 120.300 -0.070 0.000 2.348 354 Y HA 0.551 5.101 4.550 0.000 0.000 0.321 354 Y C -0.266 175.585 175.900 -0.080 0.000 1.163 354 Y CA -1.542 56.414 58.100 -0.240 0.000 1.070 354 Y CB 0.239 38.246 38.460 -0.754 0.000 1.250 354 Y HN 0.660 nan 8.280 nan 0.000 0.425 355 S N 2.835 118.348 115.700 -0.311 0.000 2.661 355 S HA 0.268 4.738 4.470 0.000 0.000 0.265 355 S C 1.002 175.227 174.600 -0.625 0.000 1.225 355 S CA -0.316 57.553 58.200 -0.553 0.000 0.986 355 S CB 1.429 64.390 63.200 -0.399 0.000 1.008 355 S HN 0.921 nan 8.310 nan 0.000 0.565 356 K N -0.089 119.745 120.400 -0.943 0.000 2.362 356 K HA -0.012 4.308 4.320 0.000 0.000 0.200 356 K C 2.035 178.493 176.600 -0.236 0.000 1.046 356 K CA 0.869 56.770 56.287 -0.644 0.000 0.952 356 K CB -0.745 31.361 32.500 -0.657 0.000 0.753 356 K HN 0.709 nan 8.250 nan 0.000 0.466 357 A N 0.531 123.208 122.820 -0.237 0.000 1.969 357 A HA -0.077 4.243 4.320 0.000 0.000 0.218 357 A C 1.758 179.316 177.584 -0.044 0.000 1.169 357 A CA 1.523 53.484 52.037 -0.126 0.000 0.635 357 A CB -0.375 18.547 19.000 -0.129 0.000 0.810 357 A HN 0.286 nan 8.150 nan 0.000 0.445 358 S N 0.440 116.131 115.700 -0.016 0.000 2.872 358 S HA 0.067 4.537 4.470 0.000 0.000 0.240 358 S C -0.107 174.594 174.600 0.168 0.000 0.983 358 S CA 0.968 59.220 58.200 0.087 0.000 1.012 358 S CB -0.644 62.613 63.200 0.095 0.000 0.797 358 S HN 0.602 nan 8.310 nan 0.000 0.540 359 T N 1.059 115.672 114.554 0.098 0.000 3.012 359 T HA 0.249 4.599 4.350 0.000 0.000 0.330 359 T C -2.754 171.939 174.700 -0.011 0.000 1.321 359 T CA -0.973 61.182 62.100 0.092 0.000 1.067 359 T CB 1.952 70.906 68.868 0.144 0.000 1.235 359 T HN -0.263 nan 8.240 nan 0.000 0.479 360 P HA 0.128 nan 4.420 nan 0.000 0.239 360 P C 0.265 177.490 177.300 -0.124 0.000 1.184 360 P CA 0.684 63.756 63.100 -0.047 0.000 0.760 360 P CB 0.088 31.781 31.700 -0.011 0.000 0.884 361 N N -2.991 115.559 118.700 -0.250 0.000 2.011 361 N HA 0.194 4.934 4.740 0.000 0.000 0.228 361 N C 0.735 175.982 175.510 -0.437 0.000 1.378 361 N CA 0.540 53.322 53.050 -0.446 0.000 0.852 361 N CB 0.094 38.044 38.487 -0.896 0.000 1.111 361 N HN -0.058 nan 8.380 nan 0.000 0.497 362 G N 0.890 109.544 108.800 -0.244 0.000 2.246 362 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 362 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 362 G C -0.372 174.614 174.900 0.144 0.000 1.055 362 G CA -0.064 45.006 45.100 -0.050 0.000 0.851 362 G HN 0.385 nan 8.290 nan 0.000 0.500 363 Y N 0.144 120.597 120.300 0.254 0.000 2.281 363 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 363 Y C 1.065 177.195 175.900 0.384 0.000 1.304 363 Y CA -0.251 58.006 58.100 0.261 0.000 1.465 363 Y CB 0.685 39.273 38.460 0.213 0.000 1.350 363 Y HN 0.328 nan 8.280 nan 0.000 0.575 364 D N -0.235 120.402 120.400 0.397 0.000 2.683 364 D HA 0.038 4.678 4.640 0.000 0.000 0.309 364 D C -0.632 175.880 176.300 0.354 0.000 1.238 364 D CA -0.596 53.523 54.000 0.198 0.000 0.936 364 D CB -1.046 39.446 40.800 -0.514 0.000 1.001 364 D HN 0.749 nan 8.370 nan 0.000 0.505 365 N N -0.155 118.810 118.700 0.442 0.000 2.322 365 N HA 0.127 4.867 4.740 0.000 0.000 0.216 365 N C 0.780 176.323 175.510 0.055 0.000 1.144 365 N CA -0.758 52.450 53.050 0.264 0.000 0.830 365 N CB 0.534 39.179 38.487 0.263 0.000 1.034 365 N HN 0.204 nan 8.380 nan 0.000 0.484 366 G N 0.782 109.580 108.800 -0.002 0.000 2.588 366 G HA2 0.391 4.351 3.960 0.000 0.000 0.281 366 G HA3 0.391 4.351 3.960 0.000 0.000 0.281 366 G C -0.130 174.610 174.900 -0.267 0.000 1.236 366 G CA -0.862 44.101 45.100 -0.229 0.000 0.969 366 G HN 0.242 nan 8.290 nan 0.000 0.504 367 I N 1.260 121.665 120.570 -0.276 0.000 2.372 367 I HA 0.185 4.355 4.170 0.000 0.000 0.298 367 I C 0.316 176.359 176.117 -0.124 0.000 1.137 367 I CA 0.308 61.434 61.300 -0.289 0.000 1.314 367 I CB -0.423 37.427 38.000 -0.250 0.000 1.444 367 I HN 0.278 nan 8.210 nan 0.000 0.541 368 I N 2.500 123.015 120.570 -0.093 0.000 2.693 368 I HA 0.552 4.722 4.170 0.000 0.000 0.303 368 I C -1.175 175.095 176.117 0.255 0.000 1.025 368 I CA -0.670 60.679 61.300 0.082 0.000 1.086 368 I CB 2.598 40.630 38.000 0.054 0.000 1.268 368 I HN 0.602 nan 8.210 nan 0.000 0.440 369 W N 5.542 126.875 121.300 0.055 0.000 2.451 369 W HA 0.447 5.107 4.660 0.000 0.000 0.285 369 W C 0.599 177.137 176.519 0.032 0.000 1.024 369 W CA -0.361 57.033 57.345 0.081 0.000 1.421 369 W CB 2.004 31.533 29.460 0.115 0.000 1.319 369 W HN 0.989 nan 8.180 nan 0.000 0.366 370 A N 2.058 124.725 122.820 -0.255 0.000 1.916 370 A HA -0.395 3.925 4.320 0.000 0.000 0.224 370 A C 1.952 179.045 177.584 -0.818 0.000 1.366 370 A CA 3.407 55.038 52.037 -0.676 0.000 0.692 370 A CB -1.322 17.070 19.000 -1.014 0.000 0.841 370 A HN 0.705 nan 8.150 nan 0.000 0.480 371 T N -6.599 107.628 114.554 -0.544 0.000 3.228 371 T HA -0.059 4.291 4.350 0.000 0.000 0.261 371 T C 0.864 175.691 174.700 0.213 0.000 1.171 371 T CA 1.443 63.468 62.100 -0.124 0.000 1.056 371 T CB -0.237 68.612 68.868 -0.031 0.000 0.938 371 T HN 0.698 nan 8.240 nan 0.000 0.539 372 W N 0.595 121.911 121.300 0.027 0.000 2.340 372 W HA 0.445 5.105 4.660 -0.000 0.000 0.250 372 W C -0.658 175.938 176.519 0.129 0.000 0.952 372 W CA -0.446 56.984 57.345 0.141 0.000 1.219 372 W CB 1.069 30.691 29.460 0.270 0.000 0.921 372 W HN -0.163 nan 8.180 nan 0.000 0.603 373 K N 0.205 120.680 120.400 0.124 0.000 2.551 373 K HA 0.280 4.600 4.320 0.000 0.000 0.269 373 K C -0.288 176.352 176.600 0.068 0.000 0.949 373 K CA -0.357 55.966 56.287 0.060 0.000 0.849 373 K CB 1.030 33.700 32.500 0.283 0.000 1.411 373 K HN -0.140 nan 8.250 nan 0.000 0.432 374 T N -1.227 113.373 114.554 0.077 0.000 2.930 374 T HA 0.070 4.420 4.350 0.000 0.000 0.306 374 T C 1.227 175.973 174.700 0.076 0.000 1.045 374 T CA -0.302 61.861 62.100 0.105 0.000 1.134 374 T CB 0.392 69.350 68.868 0.149 0.000 0.961 374 T HN 0.661 nan 8.240 nan 0.000 0.545 375 R N 0.905 121.379 120.500 -0.044 0.000 2.438 375 R HA -0.120 4.220 4.340 0.000 0.000 0.227 375 R C 0.086 176.024 176.300 -0.604 0.000 1.153 375 R CA 1.213 57.130 56.100 -0.306 0.000 1.059 375 R CB -0.555 29.432 30.300 -0.522 0.000 0.831 375 R HN 0.813 nan 8.270 nan 0.000 0.487 376 W N -0.487 120.828 121.300 0.024 0.000 2.862 376 W HA 0.283 4.943 4.660 -0.000 0.000 0.426 376 W C -0.608 175.984 176.519 0.122 0.000 0.950 376 W CA -0.962 56.230 57.345 -0.254 0.000 2.150 376 W CB 0.365 29.622 29.460 -0.339 0.000 1.161 376 W HN -0.044 nan 8.180 nan 0.000 0.696 377 Y N 1.451 121.907 120.300 0.260 0.000 2.329 377 Y HA 0.474 5.024 4.550 0.000 0.000 0.328 377 Y C -0.237 175.832 175.900 0.281 0.000 0.992 377 Y CA -1.940 56.317 58.100 0.262 0.000 1.151 377 Y CB 1.355 39.893 38.460 0.131 0.000 1.150 377 Y HN -0.215 nan 8.280 nan 0.000 0.450 378 S N 7.344 123.002 115.700 -0.070 0.000 2.457 378 S HA 0.540 5.010 4.470 0.000 0.000 0.289 378 S C -0.062 174.358 174.600 -0.300 0.000 1.163 378 S CA -0.940 57.166 58.200 -0.156 0.000 1.078 378 S CB 0.101 63.224 63.200 -0.128 0.000 0.987 378 S HN 0.619 nan 8.310 nan 0.000 0.482 379 M N 4.057 123.520 119.600 -0.228 0.000 2.228 379 M HA 0.136 4.616 4.480 0.000 0.000 0.303 379 M C 1.418 177.523 176.300 -0.325 0.000 1.099 379 M CA 0.480 55.648 55.300 -0.220 0.000 1.171 379 M CB -0.180 32.353 32.600 -0.111 0.000 1.412 379 M HN 0.861 nan 8.290 nan 0.000 0.447 380 K N 0.761 120.782 120.400 -0.632 0.000 2.202 380 K HA 0.090 4.410 4.320 0.000 0.000 0.201 380 K C -0.108 176.221 176.600 -0.451 0.000 1.051 380 K CA 0.965 56.553 56.287 -1.164 0.000 0.977 380 K CB 0.646 32.075 32.500 -1.786 0.000 0.792 380 K HN 0.529 nan 8.250 nan 0.000 0.469 381 K N 0.352 120.565 120.400 -0.312 0.000 2.464 381 K HA 0.292 4.612 4.320 0.000 0.000 0.253 381 K C -1.524 174.962 176.600 -0.190 0.000 0.933 381 K CA -0.628 55.539 56.287 -0.200 0.000 0.801 381 K CB 2.451 34.826 32.500 -0.208 0.000 1.271 381 K HN -0.153 nan 8.250 nan 0.000 0.430 382 T N 0.516 114.956 114.554 -0.189 0.000 2.909 382 T HA 0.481 4.831 4.350 0.000 0.000 0.299 382 T C -1.506 173.042 174.700 -0.254 0.000 1.073 382 T CA -0.544 61.422 62.100 -0.224 0.000 0.999 382 T CB 1.857 70.605 68.868 -0.200 0.000 1.098 382 T HN 0.570 nan 8.240 nan 0.000 0.477 383 T N 3.257 117.631 114.554 -0.300 0.000 3.483 383 T HA 0.531 4.881 4.350 0.000 0.000 0.329 383 T C -1.376 173.078 174.700 -0.410 0.000 1.014 383 T CA -0.598 61.297 62.100 -0.341 0.000 1.056 383 T CB 0.337 69.019 68.868 -0.310 0.000 1.090 383 T HN 0.489 nan 8.240 nan 0.000 0.460 384 M N 5.609 124.904 119.600 -0.508 0.000 2.205 384 M HA 0.546 5.026 4.480 0.000 0.000 0.344 384 M C -0.251 175.533 176.300 -0.860 0.000 1.085 384 M CA -0.722 54.153 55.300 -0.707 0.000 1.001 384 M CB 1.739 33.810 32.600 -0.882 0.000 1.626 384 M HN 0.599 nan 8.290 nan 0.000 0.442 385 K N 3.924 123.995 120.400 -0.548 0.000 2.512 385 K HA 0.895 5.215 4.320 0.000 0.000 0.263 385 K C -1.358 175.314 176.600 0.120 0.000 0.966 385 K CA -0.967 55.201 56.287 -0.200 0.000 0.851 385 K CB 2.520 34.959 32.500 -0.102 0.000 1.395 385 K HN 0.829 nan 8.250 nan 0.000 0.440 386 I N -0.836 119.952 120.570 0.363 0.000 2.647 386 I HA 0.679 4.849 4.170 0.000 0.000 0.295 386 I C -1.180 175.173 176.117 0.395 0.000 1.078 386 I CA -1.133 60.426 61.300 0.432 0.000 1.048 386 I CB 1.953 40.185 38.000 0.387 0.000 1.239 386 I HN 0.830 nan 8.210 nan 0.000 0.421 387 I N 4.834 125.450 120.570 0.076 0.000 2.994 387 I HA 0.602 4.772 4.170 0.000 0.000 0.306 387 I C -2.714 173.034 176.117 -0.616 0.000 1.195 387 I CA -2.410 58.626 61.300 -0.440 0.000 1.001 387 I CB 3.451 40.723 38.000 -1.212 0.000 1.244 387 I HN 0.416 nan 8.210 nan 0.000 0.437 388 P HA 0.042 nan 4.420 nan 0.000 0.268 388 P C -0.033 177.063 177.300 -0.340 0.000 1.205 388 P CA 0.162 62.818 63.100 -0.741 0.000 0.771 388 P CB 0.338 31.695 31.700 -0.571 0.000 0.858 389 F N 4.425 124.212 119.950 -0.272 0.000 2.095 389 F HA -0.262 4.265 4.527 0.000 0.000 0.298 389 F C 1.993 177.706 175.800 -0.145 0.000 1.104 389 F CA 2.048 59.959 58.000 -0.148 0.000 1.232 389 F CB -0.724 38.243 39.000 -0.054 0.000 0.987 389 F HN 0.372 nan 8.300 nan 0.000 0.475 390 N N 0.603 119.170 118.700 -0.223 0.000 2.503 390 N HA -0.260 4.480 4.740 0.000 0.000 0.189 390 N C 1.746 177.059 175.510 -0.329 0.000 1.048 390 N CA 1.259 54.138 53.050 -0.285 0.000 0.905 390 N CB -0.579 37.829 38.487 -0.133 0.000 0.951 390 N HN 0.287 nan 8.380 nan 0.000 0.446 391 R N 0.215 120.501 120.500 -0.357 0.000 2.210 391 R HA 0.332 4.672 4.340 0.000 0.000 0.203 391 R C 0.691 176.783 176.300 -0.346 0.000 1.010 391 R CA -0.041 55.851 56.100 -0.345 0.000 1.008 391 R CB -0.158 29.894 30.300 -0.414 0.000 0.923 391 R HN 0.195 nan 8.270 nan 0.000 0.469 392 L N 1.306 122.286 121.223 -0.406 0.000 2.483 392 L HA 0.010 4.350 4.340 0.000 0.000 0.276 392 L C 0.213 176.929 176.870 -0.256 0.000 1.213 392 L CA 0.428 55.082 54.840 -0.310 0.000 0.843 392 L CB 0.501 42.362 42.059 -0.329 0.000 1.107 392 L HN 0.341 nan 8.230 nan 0.000 0.487 393 T N 4.309 118.778 114.554 -0.141 0.000 3.479 393 T HA -0.226 4.124 4.350 0.000 0.000 0.396 393 T C 0.310 174.936 174.700 -0.124 0.000 0.768 393 T CA 0.787 62.823 62.100 -0.106 0.000 1.954 393 T CB -1.689 67.122 68.868 -0.095 0.000 1.731 393 T HN 0.502 nan 8.240 nan 0.000 0.661 394 I N 0.000 120.494 120.570 -0.127 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.227 61.300 -0.121 0.000 1.566 394 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494