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 3hus_1_C DATA FIRST_RESID 104 DATA SEQUENCE DSSIRYLQEI YNSNNQKIVN LKEKVAQLEA QCQEPCKDTV QIHDITGKDc DATA SEQUENCE QDIANKGAKQ SGLYFIKPLK ANQQFLVYcE IDGSGNGWTV FQKRLDGSVD DATA SEQUENCE FKKNWIQYKE GFGHLSPTGT TEFWLGNEKI HLISTQSAIP YALRVELEDW DATA SEQUENCE NGRTSTADYA MFKVGPEADK YRLTYAYFAG GDAGDAFDGF DFGDDPSDKF DATA SEQUENCE FTSHKGMQFS TWDNDNDKFE GNcAEQDGSG WWMNKcHAGH LNGVYYQGGT DATA SEQUENCE YSKASTPNGY DNGIIWATWK TRWYSMKKTT MKIIPFNRLT I 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 104 D HA 0.000 nan 4.640 nan 0.000 0.175 104 D C 0.000 176.301 176.300 0.002 0.000 2.045 104 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 104 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 105 S N -0.156 115.546 115.700 0.003 0.000 3.158 105 S HA 0.316 4.786 4.470 0.000 0.000 0.215 105 S C 1.146 175.758 174.600 0.020 0.000 1.359 105 S CA -0.440 57.770 58.200 0.016 0.000 0.974 105 S CB 1.040 64.253 63.200 0.021 0.000 1.336 105 S HN 0.058 nan 8.310 nan 0.000 0.488 106 S N 2.108 117.819 115.700 0.020 0.000 2.436 106 S HA 0.179 4.649 4.470 0.000 0.000 0.228 106 S C 0.941 175.601 174.600 0.100 0.000 1.014 106 S CA 0.232 58.449 58.200 0.029 0.000 0.950 106 S CB -0.388 62.822 63.200 0.017 0.000 0.784 106 S HN 0.752 nan 8.310 nan 0.000 0.504 107 I N -0.049 120.569 120.570 0.080 0.000 3.468 107 I HA 0.339 4.510 4.170 0.000 0.000 0.299 107 I C 1.440 177.615 176.117 0.097 0.000 1.141 107 I CA -0.890 60.461 61.300 0.085 0.000 0.950 107 I CB 0.245 38.267 38.000 0.038 0.000 1.522 107 I HN -0.030 nan 8.210 nan 0.000 0.699 108 R N -0.675 119.863 120.500 0.063 0.000 4.037 108 R HA -0.330 4.010 4.340 0.000 0.000 0.418 108 R C 1.523 177.880 176.300 0.093 0.000 0.701 108 R CA 1.943 58.077 56.100 0.057 0.000 1.660 108 R CB -1.930 28.401 30.300 0.052 0.000 2.238 108 R HN 0.822 nan 8.270 nan 0.000 0.429 109 Y N 1.663 121.970 120.300 0.011 0.000 2.293 109 Y HA -0.014 4.537 4.550 0.000 0.000 0.291 109 Y C 1.941 177.857 175.900 0.027 0.000 1.137 109 Y CA 1.777 59.888 58.100 0.018 0.000 1.202 109 Y CB -0.082 38.385 38.460 0.013 0.000 0.990 109 Y HN 0.091 nan 8.280 nan 0.000 0.537 110 L N 0.590 121.726 121.223 -0.144 0.000 2.201 110 L HA -0.168 4.172 4.340 0.000 0.000 0.212 110 L C 2.457 179.267 176.870 -0.099 0.000 1.105 110 L CA 1.555 56.278 54.840 -0.195 0.000 0.775 110 L CB -0.736 41.288 42.059 -0.059 0.000 0.913 110 L HN 0.262 nan 8.230 nan 0.000 0.440 111 Q N -0.645 119.128 119.800 -0.044 0.000 2.172 111 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 111 Q C 2.028 178.063 176.000 0.058 0.000 0.964 111 Q CA 1.100 56.918 55.803 0.024 0.000 0.855 111 Q CB -0.005 28.737 28.738 0.007 0.000 0.918 111 Q HN 0.578 nan 8.270 nan 0.000 0.444 112 E N 0.428 120.617 120.200 -0.019 0.000 2.106 112 E HA -0.153 4.198 4.350 0.000 0.000 0.192 112 E C 1.845 178.410 176.600 -0.059 0.000 0.984 112 E CA 0.871 57.256 56.400 -0.024 0.000 0.806 112 E CB 0.011 29.703 29.700 -0.014 0.000 0.750 112 E HN 0.386 nan 8.360 nan 0.000 0.458 113 I N -0.075 120.412 120.570 -0.137 0.000 2.500 113 I HA -0.202 3.968 4.170 0.000 0.000 0.252 113 I C 2.291 178.388 176.117 -0.033 0.000 1.142 113 I CA 0.646 61.874 61.300 -0.120 0.000 1.451 113 I CB -0.218 37.656 38.000 -0.209 0.000 1.093 113 I HN 0.082 nan 8.210 nan 0.000 0.430 114 Y N 2.460 122.697 120.300 -0.106 0.000 2.181 114 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 114 Y C 2.201 178.072 175.900 -0.049 0.000 1.146 114 Y CA 1.738 59.797 58.100 -0.068 0.000 1.164 114 Y CB -0.253 38.172 38.460 -0.058 0.000 0.982 114 Y HN 0.145 nan 8.280 nan 0.000 0.515 115 N N -0.755 117.947 118.700 0.004 0.000 2.309 115 N HA -0.150 4.590 4.740 0.000 0.000 0.182 115 N C 2.021 177.473 175.510 -0.097 0.000 1.018 115 N CA 1.312 54.325 53.050 -0.062 0.000 0.876 115 N CB -0.447 38.053 38.487 0.020 0.000 0.972 115 N HN 0.305 nan 8.380 nan 0.000 0.434 116 S N 0.132 115.785 115.700 -0.078 0.000 2.406 116 S HA 0.033 4.503 4.470 0.000 0.000 0.228 116 S C 1.583 176.124 174.600 -0.098 0.000 1.020 116 S CA 0.741 58.898 58.200 -0.072 0.000 0.965 116 S CB -0.074 63.094 63.200 -0.053 0.000 0.798 116 S HN 0.241 nan 8.310 nan 0.000 0.488 117 N N 2.327 120.944 118.700 -0.138 0.000 2.109 117 N HA 0.026 4.767 4.740 0.000 0.000 0.188 117 N C 1.530 176.923 175.510 -0.195 0.000 1.034 117 N CA 1.083 54.041 53.050 -0.154 0.000 0.846 117 N CB -0.914 37.477 38.487 -0.160 0.000 1.010 117 N HN 0.336 nan 8.380 nan 0.000 0.425 118 N N 0.981 119.495 118.700 -0.311 0.000 2.104 118 N HA -0.163 4.577 4.740 0.000 0.000 0.190 118 N C 1.690 177.107 175.510 -0.156 0.000 1.024 118 N CA 0.835 53.717 53.050 -0.279 0.000 0.853 118 N CB -0.366 37.890 38.487 -0.385 0.000 1.008 118 N HN 0.295 nan 8.380 nan 0.000 0.424 119 Q N 1.027 120.751 119.800 -0.127 0.000 2.119 119 Q HA -0.008 4.332 4.340 0.000 0.000 0.201 119 Q C 1.777 177.737 176.000 -0.066 0.000 0.972 119 Q CA 1.539 57.295 55.803 -0.079 0.000 0.847 119 Q CB -0.075 28.626 28.738 -0.061 0.000 0.903 119 Q HN 0.249 nan 8.270 nan 0.000 0.433 120 K N -0.682 119.674 120.400 -0.072 0.000 2.217 120 K HA 0.017 4.338 4.320 0.000 0.000 0.202 120 K C 1.707 178.274 176.600 -0.055 0.000 1.051 120 K CA 0.775 57.029 56.287 -0.056 0.000 0.952 120 K CB 0.035 32.503 32.500 -0.053 0.000 0.736 120 K HN 0.267 nan 8.250 nan 0.000 0.453 121 I N -0.068 120.460 120.570 -0.071 0.000 2.406 121 I HA -0.207 3.963 4.170 0.000 0.000 0.249 121 I C 1.964 178.051 176.117 -0.050 0.000 1.122 121 I CA 0.499 61.762 61.300 -0.061 0.000 1.431 121 I CB 0.024 37.978 38.000 -0.077 0.000 1.087 121 I HN -0.081 nan 8.210 nan 0.000 0.424 122 V N 2.391 122.272 119.914 -0.054 0.000 2.295 122 V HA -0.288 3.832 4.120 0.000 0.000 0.246 122 V C 2.156 178.231 176.094 -0.032 0.000 1.049 122 V CA 2.551 64.826 62.300 -0.041 0.000 1.024 122 V CB -1.048 30.749 31.823 -0.043 0.000 0.648 122 V HN 0.649 nan 8.190 nan 0.000 0.447 123 N N 0.481 119.162 118.700 -0.032 0.000 2.396 123 N HA -0.119 4.621 4.740 0.000 0.000 0.180 123 N C 1.535 177.031 175.510 -0.022 0.000 1.028 123 N CA 1.059 54.094 53.050 -0.025 0.000 0.893 123 N CB -0.515 37.958 38.487 -0.023 0.000 0.967 123 N HN 0.394 nan 8.380 nan 0.000 0.440 124 L N 0.439 121.647 121.223 -0.025 0.000 2.056 124 L HA 0.043 4.383 4.340 0.000 0.000 0.207 124 L C 1.850 178.709 176.870 -0.019 0.000 1.078 124 L CA 1.673 56.500 54.840 -0.022 0.000 0.749 124 L CB -0.453 41.591 42.059 -0.025 0.000 0.901 124 L HN 0.064 nan 8.230 nan 0.000 0.433 125 K N -0.493 119.895 120.400 -0.020 0.000 2.147 125 K HA -0.169 4.152 4.320 0.000 0.000 0.205 125 K C 1.909 178.500 176.600 -0.014 0.000 1.049 125 K CA 1.638 57.915 56.287 -0.017 0.000 0.936 125 K CB -0.109 32.380 32.500 -0.018 0.000 0.722 125 K HN 0.490 nan 8.250 nan 0.000 0.446 126 E N 0.674 120.865 120.200 -0.015 0.000 2.152 126 E HA -0.128 4.222 4.350 0.000 0.000 0.192 126 E C 1.711 178.305 176.600 -0.011 0.000 0.983 126 E CA 0.911 57.303 56.400 -0.013 0.000 0.818 126 E CB 0.148 29.840 29.700 -0.013 0.000 0.758 126 E HN 0.221 nan 8.360 nan 0.000 0.467 127 K N 0.354 120.747 120.400 -0.012 0.000 2.167 127 K HA -0.028 4.292 4.320 0.000 0.000 0.203 127 K C 2.068 178.662 176.600 -0.010 0.000 1.052 127 K CA 0.569 56.850 56.287 -0.011 0.000 0.956 127 K CB 0.218 32.712 32.500 -0.011 0.000 0.735 127 K HN -0.029 nan 8.250 nan 0.000 0.451 128 V N 1.315 121.223 119.914 -0.010 0.000 2.453 128 V HA -0.190 3.930 4.120 0.000 0.000 0.247 128 V C 2.272 178.361 176.094 -0.008 0.000 1.048 128 V CA 1.931 64.225 62.300 -0.009 0.000 1.049 128 V CB -0.437 31.380 31.823 -0.010 0.000 0.672 128 V HN 0.309 nan 8.190 nan 0.000 0.457 129 A N -1.039 121.776 122.820 -0.009 0.000 1.969 129 A HA -0.234 4.086 4.320 0.000 0.000 0.218 129 A C 2.177 179.757 177.584 -0.007 0.000 1.169 129 A CA 1.527 53.559 52.037 -0.008 0.000 0.635 129 A CB -0.374 18.621 19.000 -0.008 0.000 0.810 129 A HN 0.591 nan 8.150 nan 0.000 0.445 130 Q N -1.303 118.493 119.800 -0.007 0.000 2.172 130 Q HA -0.083 4.258 4.340 0.000 0.000 0.200 130 Q C 1.985 177.981 176.000 -0.006 0.000 0.964 130 Q CA 1.186 56.985 55.803 -0.007 0.000 0.855 130 Q CB -0.181 28.553 28.738 -0.007 0.000 0.918 130 Q HN 0.587 nan 8.270 nan 0.000 0.444 131 L N 1.009 122.228 121.223 -0.007 0.000 2.156 131 L HA -0.136 4.204 4.340 0.000 0.000 0.208 131 L C 2.111 178.977 176.870 -0.006 0.000 1.095 131 L CA 1.647 56.484 54.840 -0.006 0.000 0.770 131 L CB -0.235 41.820 42.059 -0.006 0.000 0.914 131 L HN 0.163 nan 8.230 nan 0.000 0.439 132 E N -0.608 119.589 120.200 -0.006 0.000 2.110 132 E HA -0.235 4.115 4.350 0.000 0.000 0.193 132 E C 2.071 178.668 176.600 -0.005 0.000 0.988 132 E CA 1.024 57.421 56.400 -0.005 0.000 0.804 132 E CB -0.079 29.618 29.700 -0.005 0.000 0.745 132 E HN 0.613 nan 8.360 nan 0.000 0.458 133 A N 0.546 123.363 122.820 -0.005 0.000 1.969 133 A HA -0.192 4.128 4.320 0.000 0.000 0.218 133 A C 2.054 179.635 177.584 -0.005 0.000 1.169 133 A CA 1.457 53.491 52.037 -0.005 0.000 0.635 133 A CB -0.316 18.680 19.000 -0.005 0.000 0.810 133 A HN 0.205 nan 8.150 nan 0.000 0.445 134 Q N -1.118 118.679 119.800 -0.005 0.000 2.432 134 Q HA 0.032 4.373 4.340 0.000 0.000 0.205 134 Q C 0.461 176.458 176.000 -0.005 0.000 0.945 134 Q CA 0.871 56.671 55.803 -0.005 0.000 0.924 134 Q CB -0.443 28.292 28.738 -0.005 0.000 1.016 134 Q HN 0.567 nan 8.270 nan 0.000 0.503 135 C N 1.549 120.846 119.300 -0.005 0.000 2.361 135 C HA 0.382 4.842 4.460 0.000 0.000 0.336 135 C C 0.814 175.801 174.990 -0.005 0.000 1.406 135 C CA -0.631 58.384 59.018 -0.005 0.000 1.763 135 C CB -0.530 27.207 27.740 -0.005 0.000 2.761 135 C HN 0.396 nan 8.230 nan 0.000 0.566 136 Q N -0.023 119.774 119.800 -0.005 0.000 2.369 136 Q HA 0.158 4.498 4.340 0.000 0.000 0.254 136 Q C 0.555 176.552 176.000 -0.005 0.000 0.858 136 Q CA 0.346 56.146 55.803 -0.005 0.000 0.961 136 Q CB 0.474 29.209 28.738 -0.005 0.000 1.119 136 Q HN 0.647 nan 8.270 nan 0.000 0.538 137 E N 2.957 123.153 120.200 -0.006 0.000 2.390 137 E HA 0.192 4.542 4.350 0.000 0.000 0.261 137 E C -1.780 174.816 176.600 -0.006 0.000 1.076 137 E CA -1.048 55.348 56.400 -0.006 0.000 0.905 137 E CB 0.457 30.153 29.700 -0.007 0.000 0.984 137 E HN 0.136 nan 8.360 nan 0.000 0.427 138 P HA 0.209 nan 4.420 nan 0.000 0.279 138 P C -0.411 176.884 177.300 -0.008 0.000 1.276 138 P CA -0.567 62.529 63.100 -0.007 0.000 0.801 138 P CB 0.575 32.270 31.700 -0.007 0.000 1.127 139 C N 0.674 119.969 119.300 -0.008 0.000 2.648 139 C HA 0.126 4.586 4.460 0.000 0.000 0.419 139 C C 1.077 176.060 174.990 -0.012 0.000 1.352 139 C CA -0.024 58.989 59.018 -0.010 0.000 1.816 139 C CB -1.502 26.232 27.740 -0.010 0.000 2.598 139 C HN 0.440 nan 8.230 nan 0.000 0.598 140 K N 2.834 123.226 120.400 -0.013 0.000 2.363 140 K HA 0.072 4.393 4.320 0.000 0.000 0.289 140 K C 0.024 176.613 176.600 -0.018 0.000 1.063 140 K CA 0.402 56.680 56.287 -0.015 0.000 0.967 140 K CB -0.050 32.441 32.500 -0.014 0.000 0.987 140 K HN 0.598 nan 8.250 nan 0.000 0.473 141 D N 2.376 122.763 120.400 -0.021 0.000 2.312 141 D HA 0.005 4.645 4.640 0.000 0.000 0.252 141 D C 0.696 176.977 176.300 -0.030 0.000 1.150 141 D CA -0.014 53.971 54.000 -0.024 0.000 0.870 141 D CB 1.316 42.101 40.800 -0.025 0.000 1.153 141 D HN 0.684 nan 8.370 nan 0.000 0.457 142 T N 0.001 114.538 114.554 -0.029 0.000 2.951 142 T HA -0.020 4.331 4.350 0.000 0.000 0.268 142 T C 1.125 175.801 174.700 -0.040 0.000 1.073 142 T CA 0.083 62.165 62.100 -0.030 0.000 1.134 142 T CB -0.079 68.775 68.868 -0.022 0.000 0.884 142 T HN 0.134 nan 8.240 nan 0.000 0.479 143 V N 2.531 122.420 119.914 -0.042 0.000 2.439 143 V HA 0.274 4.394 4.120 0.000 0.000 0.271 143 V C -0.124 175.924 176.094 -0.078 0.000 1.040 143 V CA -0.098 62.171 62.300 -0.052 0.000 1.002 143 V CB 0.243 32.041 31.823 -0.042 0.000 1.000 143 V HN 0.506 nan 8.190 nan 0.000 0.477 144 Q N 4.357 124.082 119.800 -0.124 0.000 2.323 144 Q HA 0.582 4.923 4.340 0.000 0.000 0.271 144 Q C -1.068 174.763 176.000 -0.282 0.000 1.048 144 Q CA -0.678 55.013 55.803 -0.187 0.000 0.792 144 Q CB 3.000 31.605 28.738 -0.222 0.000 1.280 144 Q HN 0.654 nan 8.270 nan 0.000 0.441 145 I N 2.511 122.951 120.570 -0.216 0.000 2.342 145 I HA 0.193 4.363 4.170 0.000 0.000 0.291 145 I C -0.153 175.805 176.117 -0.265 0.000 1.010 145 I CA -0.513 60.663 61.300 -0.206 0.000 1.308 145 I CB 0.499 38.477 38.000 -0.036 0.000 1.400 145 I HN 0.515 nan 8.210 nan 0.000 0.488 146 H N 4.239 123.130 119.070 -0.299 0.000 2.707 146 H HA 0.068 4.624 4.556 0.000 0.000 0.359 146 H C 0.427 175.709 175.328 -0.077 0.000 1.113 146 H CA -0.003 55.880 56.048 -0.275 0.000 1.422 146 H CB 0.765 30.149 29.762 -0.630 0.000 1.443 146 H HN 0.511 nan 8.280 nan 0.000 0.591 147 D N 1.608 122.079 120.400 0.118 0.000 2.277 147 D HA -0.026 4.614 4.640 0.000 0.000 0.208 147 D C 0.264 176.655 176.300 0.153 0.000 0.962 147 D CA 0.657 54.724 54.000 0.112 0.000 0.865 147 D CB 0.150 40.992 40.800 0.069 0.000 0.939 147 D HN 0.333 nan 8.370 nan 0.000 0.510 148 I N 0.684 121.388 120.570 0.223 0.000 2.533 148 I HA 0.051 4.222 4.170 0.000 0.000 0.284 148 I C 0.846 177.106 176.117 0.239 0.000 1.109 148 I CA 0.476 61.901 61.300 0.210 0.000 1.412 148 I CB 1.075 39.201 38.000 0.209 0.000 1.396 148 I HN -0.296 nan 8.210 nan 0.000 0.543 149 T N 3.594 118.224 114.554 0.126 0.000 2.906 149 T HA 0.906 5.256 4.350 0.000 0.000 0.295 149 T C -0.262 174.452 174.700 0.023 0.000 1.075 149 T CA -0.081 62.078 62.100 0.097 0.000 1.005 149 T CB 1.561 70.480 68.868 0.086 0.000 1.136 149 T HN 0.879 nan 8.240 nan 0.000 0.498 150 G N 1.742 110.539 108.800 -0.005 0.000 2.500 150 G HA2 0.317 4.277 3.960 0.000 0.000 0.299 150 G HA3 0.317 4.277 3.960 0.000 0.000 0.299 150 G C -0.086 174.789 174.900 -0.042 0.000 1.242 150 G CA -0.409 44.674 45.100 -0.029 0.000 0.859 150 G HN 0.672 nan 8.290 nan 0.000 0.481 151 K N -0.204 120.176 120.400 -0.033 0.000 2.007 151 K HA 0.146 4.466 4.320 0.000 0.000 0.206 151 K C 0.557 177.147 176.600 -0.015 0.000 1.047 151 K CA 2.004 58.280 56.287 -0.018 0.000 0.937 151 K CB -0.061 32.444 32.500 0.009 0.000 0.718 151 K HN 0.639 nan 8.250 nan 0.000 0.438 152 D N -2.369 118.027 120.400 -0.007 0.000 2.837 152 D HA 0.106 4.746 4.640 0.000 0.000 0.294 152 D C 0.482 176.747 176.300 -0.059 0.000 1.158 152 D CA -0.717 53.287 54.000 0.006 0.000 1.073 152 D CB 0.058 40.934 40.800 0.128 0.000 1.419 152 D HN -0.105 nan 8.370 nan 0.000 0.584 153 c N -1.023 117.542 118.600 -0.059 0.000 2.446 153 c HA -0.008 4.562 4.570 0.000 0.000 0.279 153 c C 2.304 176.283 174.090 -0.185 0.000 1.366 153 c CA 0.851 57.084 56.329 -0.159 0.000 1.763 153 c CB -0.935 41.506 42.510 -0.114 0.000 1.929 153 c HN 0.603 nan 8.230 nan 0.000 0.509 154 Q N 1.773 121.493 119.800 -0.134 0.000 2.083 154 Q HA -0.122 4.218 4.340 0.000 0.000 0.198 154 Q C 1.630 177.545 176.000 -0.141 0.000 0.969 154 Q CA 1.955 57.660 55.803 -0.163 0.000 0.838 154 Q CB -0.527 28.104 28.738 -0.180 0.000 0.900 154 Q HN 0.603 nan 8.270 nan 0.000 0.436 155 D N -0.648 119.687 120.400 -0.109 0.000 2.178 155 D HA -0.097 4.543 4.640 0.000 0.000 0.202 155 D C 1.629 177.864 176.300 -0.107 0.000 0.974 155 D CA 1.036 54.981 54.000 -0.091 0.000 0.841 155 D CB -0.051 40.714 40.800 -0.059 0.000 0.953 155 D HN 0.415 nan 8.370 nan 0.000 0.478 156 I N 0.106 120.586 120.570 -0.151 0.000 2.353 156 I HA -0.154 4.016 4.170 0.000 0.000 0.248 156 I C 2.373 178.364 176.117 -0.210 0.000 1.119 156 I CA 0.862 62.045 61.300 -0.196 0.000 1.417 156 I CB -0.200 37.596 38.000 -0.341 0.000 1.078 156 I HN 0.017 nan 8.210 nan 0.000 0.421 157 A N 0.883 123.570 122.820 -0.222 0.000 1.972 157 A HA -0.184 4.136 4.320 0.000 0.000 0.219 157 A C 1.948 179.458 177.584 -0.124 0.000 1.169 157 A CA 1.660 53.588 52.037 -0.182 0.000 0.635 157 A CB -0.541 18.352 19.000 -0.179 0.000 0.810 157 A HN 0.400 nan 8.150 nan 0.000 0.446 158 N N -0.073 118.560 118.700 -0.112 0.000 2.331 158 N HA -0.053 4.687 4.740 0.000 0.000 0.180 158 N C 1.451 176.921 175.510 -0.066 0.000 1.019 158 N CA 1.027 54.027 53.050 -0.084 0.000 0.881 158 N CB -0.214 38.224 38.487 -0.082 0.000 0.972 158 N HN 0.552 nan 8.380 nan 0.000 0.435 159 K N -0.570 119.790 120.400 -0.067 0.000 2.217 159 K HA 0.064 4.384 4.320 0.000 0.000 0.202 159 K C 0.823 177.403 176.600 -0.033 0.000 1.051 159 K CA 0.969 57.230 56.287 -0.044 0.000 0.952 159 K CB 0.292 32.770 32.500 -0.036 0.000 0.736 159 K HN 0.282 nan 8.250 nan 0.000 0.453 160 G N -0.191 108.583 108.800 -0.042 0.000 2.507 160 G HA2 -0.057 3.903 3.960 0.000 0.000 0.205 160 G HA3 -0.057 3.903 3.960 0.000 0.000 0.205 160 G C -0.210 174.676 174.900 -0.023 0.000 0.996 160 G CA -0.194 44.890 45.100 -0.027 0.000 0.776 160 G HN 0.330 nan 8.290 nan 0.000 0.532 161 A N 0.389 123.180 122.820 -0.049 0.000 2.388 161 A HA 0.732 5.052 4.320 0.000 0.000 0.257 161 A C 1.174 178.720 177.584 -0.063 0.000 1.095 161 A CA 0.411 52.421 52.037 -0.046 0.000 0.791 161 A CB 0.681 19.599 19.000 -0.136 0.000 1.029 161 A HN 0.107 nan 8.150 nan 0.000 0.489 162 K N 0.372 120.754 120.400 -0.031 0.000 2.362 162 K HA 0.065 4.385 4.320 0.000 0.000 0.203 162 K C 0.674 177.259 176.600 -0.024 0.000 1.198 162 K CA 0.658 56.929 56.287 -0.027 0.000 0.908 162 K CB -0.083 32.413 32.500 -0.006 0.000 1.236 162 K HN 0.966 nan 8.250 nan 0.000 0.487 163 Q N 0.928 120.718 119.800 -0.016 0.000 2.227 163 Q HA 0.385 4.725 4.340 0.000 0.000 0.245 163 Q C -0.720 175.271 176.000 -0.015 0.000 0.926 163 Q CA -0.364 55.435 55.803 -0.006 0.000 0.895 163 Q CB 1.380 30.133 28.738 0.024 0.000 1.230 163 Q HN -0.243 nan 8.270 nan 0.000 0.450 164 S N 0.772 116.477 115.700 0.007 0.000 2.523 164 S HA 0.696 5.166 4.470 0.000 0.000 0.275 164 S C -0.090 174.547 174.600 0.060 0.000 1.281 164 S CA 0.111 58.298 58.200 -0.022 0.000 1.050 164 S CB 0.983 64.162 63.200 -0.034 0.000 0.937 164 S HN 0.832 nan 8.310 nan 0.000 0.492 165 G N 1.766 110.597 108.800 0.051 0.000 2.529 165 G HA2 0.419 4.379 3.960 0.000 0.000 0.238 165 G HA3 0.419 4.379 3.960 0.000 0.000 0.238 165 G C -1.809 173.193 174.900 0.169 0.000 1.207 165 G CA -0.886 44.328 45.100 0.189 0.000 0.928 165 G HN 0.568 nan 8.290 nan 0.000 0.495 166 L N 0.740 122.014 121.223 0.085 0.000 2.275 166 L HA 0.659 4.999 4.340 0.000 0.000 0.288 166 L C -1.123 175.609 176.870 -0.229 0.000 1.046 166 L CA -0.602 54.231 54.840 -0.011 0.000 0.805 166 L CB 1.157 43.173 42.059 -0.072 0.000 1.193 166 L HN 0.485 nan 8.230 nan 0.000 0.426 167 Y N 1.517 121.769 120.300 -0.079 0.000 2.553 167 Y HA 0.456 5.006 4.550 0.000 0.000 0.347 167 Y C -0.487 175.296 175.900 -0.196 0.000 1.019 167 Y CA -0.609 57.450 58.100 -0.069 0.000 1.032 167 Y CB 2.073 40.502 38.460 -0.051 0.000 1.284 167 Y HN 0.243 nan 8.280 nan 0.000 0.466 168 F N 3.726 123.737 119.950 0.102 0.000 2.404 168 F HA 0.542 5.070 4.527 0.000 0.000 0.345 168 F C 0.172 175.914 175.800 -0.095 0.000 1.110 168 F CA -0.800 57.184 58.000 -0.027 0.000 1.130 168 F CB 0.761 39.742 39.000 -0.031 0.000 1.129 168 F HN 0.242 nan 8.300 nan 0.000 0.500 169 I N 0.694 121.206 120.570 -0.097 0.000 2.740 169 I HA 0.627 4.798 4.170 0.000 0.000 0.303 169 I C -1.134 174.756 176.117 -0.378 0.000 1.044 169 I CA -0.985 60.176 61.300 -0.232 0.000 1.064 169 I CB 2.314 40.150 38.000 -0.274 0.000 1.249 169 I HN 0.487 nan 8.210 nan 0.000 0.433 170 K N 5.454 125.727 120.400 -0.212 0.000 2.664 170 K HA 0.547 4.867 4.320 0.000 0.000 0.234 170 K C -2.792 173.768 176.600 -0.068 0.000 0.980 170 K CA -1.487 54.712 56.287 -0.146 0.000 0.996 170 K CB 1.625 34.081 32.500 -0.073 0.000 1.190 170 K HN 0.412 nan 8.250 nan 0.000 0.479 171 P HA -0.022 nan 4.420 nan 0.000 0.271 171 P C 0.895 178.207 177.300 0.021 0.000 1.244 171 P CA -0.669 62.440 63.100 0.015 0.000 0.793 171 P CB 0.637 32.370 31.700 0.055 0.000 0.984 172 L N 0.551 121.784 121.223 0.017 0.000 2.017 172 L HA -0.131 4.210 4.340 0.000 0.000 0.208 172 L C 1.518 178.400 176.870 0.020 0.000 1.073 172 L CA 2.218 57.066 54.840 0.015 0.000 0.745 172 L CB -1.207 40.859 42.059 0.012 0.000 0.894 172 L HN 0.462 nan 8.230 nan 0.000 0.432 173 K N -0.660 119.752 120.400 0.019 0.000 2.437 173 K HA 0.232 4.552 4.320 0.000 0.000 0.198 173 K C 0.422 177.052 176.600 0.049 0.000 1.024 173 K CA -0.269 56.034 56.287 0.027 0.000 1.148 173 K CB 0.367 32.876 32.500 0.014 0.000 0.860 173 K HN 0.153 nan 8.250 nan 0.000 0.515 174 A N 1.017 123.878 122.820 0.068 0.000 2.327 174 A HA 0.195 4.516 4.320 0.000 0.000 0.283 174 A C 0.521 178.158 177.584 0.089 0.000 1.127 174 A CA -0.614 51.489 52.037 0.110 0.000 0.810 174 A CB 0.410 19.525 19.000 0.191 0.000 1.066 174 A HN 0.128 nan 8.150 nan 0.000 0.492 175 N N 0.122 118.878 118.700 0.092 0.000 2.171 175 N HA -0.042 4.699 4.740 0.000 0.000 0.184 175 N C 0.504 176.056 175.510 0.070 0.000 1.021 175 N CA 1.139 54.230 53.050 0.069 0.000 0.854 175 N CB 0.001 38.525 38.487 0.061 0.000 0.994 175 N HN 0.813 nan 8.380 nan 0.000 0.426 176 Q N -0.071 119.794 119.800 0.107 0.000 2.418 176 Q HA 0.151 4.491 4.340 0.000 0.000 0.282 176 Q C -1.332 174.768 176.000 0.166 0.000 1.044 176 Q CA -0.765 55.097 55.803 0.099 0.000 0.813 176 Q CB 1.983 30.770 28.738 0.082 0.000 1.428 176 Q HN 0.159 nan 8.270 nan 0.000 0.402 177 Q N 1.443 121.296 119.800 0.088 0.000 2.432 177 Q HA 0.394 4.734 4.340 0.000 0.000 0.264 177 Q C -0.925 175.248 176.000 0.288 0.000 1.035 177 Q CA -0.008 55.837 55.803 0.070 0.000 0.908 177 Q CB 0.269 28.994 28.738 -0.022 0.000 1.280 177 Q HN 0.401 nan 8.270 nan 0.000 0.455 178 F N -1.065 119.050 119.950 0.275 0.000 2.626 178 F HA 0.596 5.123 4.527 0.000 0.000 0.311 178 F C -1.583 174.254 175.800 0.063 0.000 1.088 178 F CA -1.831 56.297 58.000 0.212 0.000 0.949 178 F CB 0.863 39.903 39.000 0.066 0.000 1.322 178 F HN 0.486 nan 8.300 nan 0.000 0.461 179 L N 3.435 124.662 121.223 0.006 0.000 2.349 179 L HA 0.751 5.091 4.340 0.000 0.000 0.275 179 L C -0.416 176.404 176.870 -0.083 0.000 1.115 179 L CA -0.360 54.259 54.840 -0.369 0.000 0.820 179 L CB 1.275 43.024 42.059 -0.517 0.000 1.135 179 L HN 0.761 nan 8.230 nan 0.000 0.445 180 V N 2.135 121.987 119.914 -0.103 0.000 3.160 180 V HA 0.508 4.628 4.120 0.000 0.000 0.310 180 V C -1.363 174.750 176.094 0.032 0.000 1.181 180 V CA -1.043 61.256 62.300 -0.001 0.000 1.047 180 V CB 1.505 33.385 31.823 0.095 0.000 1.068 180 V HN 0.658 nan 8.190 nan 0.000 0.441 181 Y N 1.333 121.590 120.300 -0.072 0.000 2.353 181 Y HA 0.718 5.268 4.550 0.000 0.000 0.340 181 Y C -0.147 175.828 175.900 0.125 0.000 0.972 181 Y CA -0.833 57.277 58.100 0.016 0.000 1.157 181 Y CB 0.832 39.278 38.460 -0.023 0.000 1.157 181 Y HN 0.939 nan 8.280 nan 0.000 0.495 182 c N 5.849 124.241 118.600 -0.348 0.000 2.341 182 c HA 0.389 4.959 4.570 0.000 0.000 0.338 182 c C -0.109 173.672 174.090 -0.515 0.000 1.257 182 c CA -0.841 55.303 56.329 -0.309 0.000 1.883 182 c CB 0.649 42.999 42.510 -0.265 0.000 2.334 182 c HN 0.835 nan 8.230 nan 0.000 0.524 183 E N 2.642 122.700 120.200 -0.236 0.000 2.114 183 E HA 0.539 4.889 4.350 0.000 0.000 0.266 183 E C -1.272 175.341 176.600 0.023 0.000 0.896 183 E CA -0.221 56.111 56.400 -0.113 0.000 0.750 183 E CB 0.583 30.300 29.700 0.029 0.000 1.121 183 E HN 0.636 nan 8.360 nan 0.000 0.413 184 I N 4.500 125.052 120.570 -0.031 0.000 2.355 184 I HA 0.159 4.329 4.170 0.000 0.000 0.288 184 I C 0.302 176.433 176.117 0.023 0.000 0.999 184 I CA -0.610 60.682 61.300 -0.013 0.000 1.163 184 I CB 1.435 39.389 38.000 -0.077 0.000 1.316 184 I HN 0.511 nan 8.210 nan 0.000 0.454 185 D N 3.665 124.099 120.400 0.057 0.000 2.339 185 D HA 0.134 4.774 4.640 0.000 0.000 0.217 185 D C 1.387 177.703 176.300 0.026 0.000 1.050 185 D CA 0.547 54.578 54.000 0.052 0.000 0.856 185 D CB 0.618 41.470 40.800 0.088 0.000 0.922 185 D HN 0.781 nan 8.370 nan 0.000 0.518 186 G N -0.205 108.601 108.800 0.010 0.000 2.213 186 G HA2 -0.314 3.646 3.960 0.000 0.000 0.236 186 G HA3 -0.314 3.646 3.960 0.000 0.000 0.236 186 G C 1.204 176.101 174.900 -0.006 0.000 0.991 186 G CA 0.301 45.400 45.100 -0.001 0.000 0.629 186 G HN 0.325 nan 8.290 nan 0.000 0.517 187 S N 0.204 115.904 115.700 -0.001 0.000 2.593 187 S HA 0.417 4.887 4.470 0.000 0.000 0.217 187 S C 1.985 176.568 174.600 -0.029 0.000 0.966 187 S CA 1.393 59.587 58.200 -0.009 0.000 0.914 187 S CB 0.189 63.392 63.200 0.004 0.000 0.776 187 S HN 2.171 nan 8.310 nan 0.000 0.523 188 G N 1.936 110.712 108.800 -0.040 0.000 2.176 188 G HA2 -0.221 3.739 3.960 0.000 0.000 0.232 188 G HA3 -0.221 3.739 3.960 0.000 0.000 0.232 188 G C -0.340 174.501 174.900 -0.097 0.000 0.986 188 G CA -0.514 44.546 45.100 -0.067 0.000 0.643 188 G HN 0.568 nan 8.290 nan 0.000 0.522 189 N N 0.631 119.280 118.700 -0.084 0.000 2.458 189 N HA 0.510 5.251 4.740 0.000 0.000 0.270 189 N C 0.327 175.745 175.510 -0.153 0.000 1.102 189 N CA 0.404 53.362 53.050 -0.153 0.000 0.967 189 N CB 1.462 39.894 38.487 -0.092 0.000 1.078 189 N HN 0.410 nan 8.380 nan 0.000 0.471 190 G N 1.906 110.551 108.800 -0.258 0.000 2.788 190 G HA2 0.266 4.226 3.960 0.000 0.000 0.327 190 G HA3 0.266 4.226 3.960 0.000 0.000 0.327 190 G C -1.145 173.636 174.900 -0.198 0.000 1.249 190 G CA -0.610 44.375 45.100 -0.192 0.000 1.063 190 G HN 0.491 nan 8.290 nan 0.000 0.497 191 W N 1.620 122.884 121.300 -0.061 0.000 2.272 191 W HA 0.426 5.086 4.660 0.000 0.000 0.318 191 W C 0.435 176.956 176.519 0.003 0.000 1.255 191 W CA -0.255 57.086 57.345 -0.008 0.000 1.200 191 W CB 1.494 30.949 29.460 -0.010 0.000 1.170 191 W HN 0.251 nan 8.180 nan 0.000 0.549 192 T N 3.252 117.996 114.554 0.316 0.000 2.832 192 T HA 0.310 4.660 4.350 0.000 0.000 0.313 192 T C -0.243 174.663 174.700 0.343 0.000 1.035 192 T CA -0.654 61.605 62.100 0.264 0.000 0.950 192 T CB 0.019 69.022 68.868 0.224 0.000 0.984 192 T HN 0.074 nan 8.240 nan 0.000 0.486 193 V N 5.266 125.377 119.914 0.329 0.000 2.488 193 V HA 0.265 4.385 4.120 0.000 0.000 0.277 193 V C 0.678 177.019 176.094 0.411 0.000 1.046 193 V CA -0.256 62.226 62.300 0.304 0.000 0.986 193 V CB -0.102 31.977 31.823 0.427 0.000 0.989 193 V HN 0.959 nan 8.190 nan 0.000 0.475 194 F N 1.021 121.054 119.950 0.137 0.000 2.728 194 F HA 0.500 5.027 4.527 0.000 0.000 0.314 194 F C 0.458 176.112 175.800 -0.244 0.000 1.094 194 F CA -0.169 57.840 58.000 0.015 0.000 1.217 194 F CB 0.462 39.349 39.000 -0.187 0.000 1.056 194 F HN 0.431 nan 8.300 nan 0.000 0.577 195 Q N 2.059 121.433 119.800 -0.710 0.000 2.315 195 Q HA 0.475 4.816 4.340 0.000 0.000 0.273 195 Q C -1.958 173.644 176.000 -0.663 0.000 1.053 195 Q CA -0.468 55.005 55.803 -0.550 0.000 0.817 195 Q CB 2.774 31.429 28.738 -0.138 0.000 1.326 195 Q HN 0.303 nan 8.270 nan 0.000 0.423 196 K N 2.245 122.238 120.400 -0.678 0.000 2.525 196 K HA 0.540 4.861 4.320 0.000 0.000 0.254 196 K C -1.635 174.798 176.600 -0.278 0.000 0.934 196 K CA -0.444 55.540 56.287 -0.505 0.000 0.802 196 K CB 1.263 33.380 32.500 -0.638 0.000 1.295 196 K HN 0.434 nan 8.250 nan 0.000 0.433 197 R N 4.671 125.041 120.500 -0.216 0.000 2.575 197 R HA 0.489 4.829 4.340 0.000 0.000 0.293 197 R C -0.448 175.780 176.300 -0.120 0.000 0.983 197 R CA -0.712 55.288 56.100 -0.166 0.000 0.887 197 R CB 1.360 31.559 30.300 -0.168 0.000 1.184 197 R HN 0.548 nan 8.270 nan 0.000 0.445 198 L N 0.989 122.129 121.223 -0.137 0.000 2.678 198 L HA 0.148 4.488 4.340 0.000 0.000 0.187 198 L C 1.008 177.742 176.870 -0.228 0.000 1.073 198 L CA 1.011 55.767 54.840 -0.141 0.000 0.883 198 L CB -0.680 41.304 42.059 -0.125 0.000 1.501 198 L HN 0.565 nan 8.230 nan 0.000 0.488 199 D N -1.327 118.814 120.400 -0.431 0.000 2.489 199 D HA 0.253 4.893 4.640 0.000 0.000 0.231 199 D C 1.312 176.959 176.300 -1.087 0.000 1.114 199 D CA 0.862 54.525 54.000 -0.562 0.000 0.842 199 D CB 0.607 41.269 40.800 -0.230 0.000 1.133 199 D HN 0.308 nan 8.370 nan 0.000 0.506 200 G N 0.725 108.917 108.800 -1.015 0.000 2.165 200 G HA2 -0.292 3.669 3.960 0.000 0.000 0.226 200 G HA3 -0.292 3.669 3.960 0.000 0.000 0.226 200 G C 1.002 175.767 174.900 -0.225 0.000 1.035 200 G CA 0.775 45.468 45.100 -0.678 0.000 0.744 200 G HN 0.639 nan 8.290 nan 0.000 0.501 201 S N -1.980 113.635 115.700 -0.141 0.000 2.414 201 S HA 0.317 4.788 4.470 0.000 0.000 0.227 201 S C 1.036 175.668 174.600 0.053 0.000 1.022 201 S CA 1.000 59.178 58.200 -0.035 0.000 0.958 201 S CB 0.425 63.606 63.200 -0.032 0.000 0.797 201 S HN 0.963 nan 8.310 nan 0.000 0.493 202 V N 3.193 123.191 119.914 0.140 0.000 2.407 202 V HA 0.369 4.489 4.120 0.000 0.000 0.278 202 V C -0.257 176.015 176.094 0.297 0.000 1.037 202 V CA -0.874 61.565 62.300 0.231 0.000 0.900 202 V CB 1.125 33.146 31.823 0.331 0.000 0.983 202 V HN 0.284 nan 8.190 nan 0.000 0.459 203 D N 2.646 123.136 120.400 0.150 0.000 2.383 203 D HA 0.187 4.827 4.640 0.000 0.000 0.252 203 D C 0.033 176.372 176.300 0.065 0.000 1.166 203 D CA 0.139 54.207 54.000 0.112 0.000 0.879 203 D CB 0.734 41.529 40.800 -0.007 0.000 1.164 203 D HN 0.391 nan 8.370 nan 0.000 0.462 204 F N 2.004 121.959 119.950 0.007 0.000 2.639 204 F HA 0.202 4.729 4.527 0.000 0.000 0.302 204 F C 1.318 177.145 175.800 0.045 0.000 1.097 204 F CA -0.242 57.796 58.000 0.063 0.000 1.294 204 F CB 0.252 39.378 39.000 0.209 0.000 1.027 204 F HN 0.223 nan 8.300 nan 0.000 0.550 205 K N 2.036 122.482 120.400 0.077 0.000 2.222 205 K HA 0.140 4.461 4.320 0.000 0.000 0.243 205 K C -0.312 176.300 176.600 0.020 0.000 1.160 205 K CA -0.023 56.311 56.287 0.078 0.000 1.090 205 K CB -0.163 32.345 32.500 0.013 0.000 1.694 205 K HN -0.143 nan 8.250 nan 0.000 0.361 206 K N 1.469 121.930 120.400 0.102 0.000 2.295 206 K HA 0.213 4.533 4.320 0.000 0.000 0.239 206 K C -0.059 176.791 176.600 0.417 0.000 0.991 206 K CA -0.906 55.396 56.287 0.025 0.000 0.845 206 K CB 1.322 33.409 32.500 -0.689 0.000 1.197 206 K HN 0.518 nan 8.250 nan 0.000 0.441 207 N N -0.837 118.081 118.700 0.363 0.000 2.328 207 N HA 0.022 4.763 4.740 0.000 0.000 0.277 207 N C 0.949 176.636 175.510 0.295 0.000 1.286 207 N CA -0.473 52.744 53.050 0.278 0.000 0.949 207 N CB 0.270 38.864 38.487 0.178 0.000 1.136 207 N HN 0.686 nan 8.380 nan 0.000 0.550 208 W N -0.126 121.173 121.300 -0.001 0.000 2.381 208 W HA -0.038 4.622 4.660 0.000 0.000 0.301 208 W C 1.318 177.898 176.519 0.102 0.000 1.205 208 W CA 0.906 58.290 57.345 0.065 0.000 1.285 208 W CB -0.154 29.298 29.460 -0.013 0.000 1.133 208 W HN 0.460 nan 8.180 nan 0.000 0.521 209 I N 0.778 121.430 120.570 0.138 0.000 2.315 209 I HA -0.321 3.849 4.170 0.000 0.000 0.248 209 I C 2.464 178.577 176.117 -0.006 0.000 1.117 209 I CA 1.304 62.626 61.300 0.036 0.000 1.404 209 I CB -0.802 37.250 38.000 0.087 0.000 1.071 209 I HN -0.008 nan 8.210 nan 0.000 0.419 210 Q N -0.268 119.557 119.800 0.041 0.000 2.172 210 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 210 Q C 1.916 177.980 176.000 0.106 0.000 0.964 210 Q CA 1.452 57.275 55.803 0.033 0.000 0.855 210 Q CB -0.052 28.643 28.738 -0.071 0.000 0.918 210 Q HN 0.516 nan 8.270 nan 0.000 0.444 211 Y N 0.474 120.790 120.300 0.027 0.000 2.519 211 Y HA -0.050 4.500 4.550 0.000 0.000 0.287 211 Y C 2.209 177.960 175.900 -0.247 0.000 1.128 211 Y CA 0.787 58.884 58.100 -0.005 0.000 1.282 211 Y CB 0.311 38.696 38.460 -0.124 0.000 1.027 211 Y HN -0.043 nan 8.280 nan 0.000 0.551 212 K N 0.111 120.331 120.400 -0.300 0.000 2.044 212 K HA -0.111 4.210 4.320 0.000 0.000 0.204 212 K C 1.529 177.959 176.600 -0.283 0.000 1.049 212 K CA 1.371 57.369 56.287 -0.481 0.000 0.945 212 K CB 0.194 32.423 32.500 -0.452 0.000 0.724 212 K HN 0.135 nan 8.250 nan 0.000 0.440 213 E N -0.135 119.972 120.200 -0.155 0.000 2.140 213 E HA 0.108 4.458 4.350 0.000 0.000 0.191 213 E C 0.619 177.140 176.600 -0.131 0.000 0.973 213 E CA 0.878 57.199 56.400 -0.133 0.000 0.829 213 E CB 0.575 30.232 29.700 -0.072 0.000 0.781 213 E HN 0.466 nan 8.360 nan 0.000 0.466 214 G N 1.066 109.840 108.800 -0.044 0.000 2.528 214 G HA2 0.159 4.120 3.960 0.000 0.000 0.681 214 G HA3 0.159 4.120 3.960 0.000 0.000 0.681 214 G C -0.923 173.988 174.900 0.019 0.000 1.340 214 G CA -0.526 44.541 45.100 -0.055 0.000 0.855 214 G HN 0.125 nan 8.290 nan 0.000 0.649 215 F N -0.275 119.600 119.950 -0.123 0.000 2.664 215 F HA 0.963 5.491 4.527 0.000 0.000 0.317 215 F C 0.740 176.440 175.800 -0.167 0.000 1.108 215 F CA -0.240 57.636 58.000 -0.206 0.000 0.957 215 F CB 1.453 40.264 39.000 -0.314 0.000 1.365 215 F HN 2.413 nan 8.300 nan 0.000 0.475 216 G N 0.927 109.713 108.800 -0.025 0.000 2.500 216 G HA2 0.199 4.159 3.960 0.000 0.000 0.209 216 G HA3 0.199 4.159 3.960 0.000 0.000 0.209 216 G C -2.036 172.688 174.900 -0.292 0.000 1.283 216 G CA -0.568 44.516 45.100 -0.026 0.000 0.960 216 G HN 1.254 nan 8.290 nan 0.000 0.528 217 H N -1.413 117.711 119.070 0.089 0.000 2.851 217 H HA 0.713 5.270 4.556 0.000 0.000 0.372 217 H C -0.287 174.988 175.328 -0.089 0.000 1.158 217 H CA -0.654 55.393 56.048 -0.002 0.000 1.159 217 H CB 1.730 31.495 29.762 0.004 0.000 1.757 217 H HN 0.517 nan 8.280 nan 0.000 0.546 218 L N 2.298 123.464 121.223 -0.094 0.000 2.305 218 L HA 0.499 4.839 4.340 0.000 0.000 0.284 218 L C -0.349 176.441 176.870 -0.133 0.000 1.013 218 L CA -0.613 54.056 54.840 -0.286 0.000 0.819 218 L CB 1.263 43.095 42.059 -0.378 0.000 1.227 218 L HN 0.650 nan 8.230 nan 0.000 0.417 219 S N 1.611 117.223 115.700 -0.147 0.000 2.503 219 S HA 0.560 5.030 4.470 0.000 0.000 0.301 219 S C -2.290 172.287 174.600 -0.038 0.000 1.087 219 S CA -1.512 56.636 58.200 -0.087 0.000 1.042 219 S CB 2.075 65.225 63.200 -0.084 0.000 1.043 219 S HN 0.285 nan 8.310 nan 0.000 0.489 220 P HA -0.053 nan 4.420 nan 0.000 0.218 220 P C 1.553 178.991 177.300 0.230 0.000 1.149 220 P CA 1.337 64.539 63.100 0.169 0.000 0.817 220 P CB -0.252 31.500 31.700 0.087 0.000 0.785 221 T N -5.090 109.518 114.554 0.090 0.000 3.043 221 T HA 0.209 4.559 4.350 0.000 0.000 0.263 221 T C 1.402 176.106 174.700 0.007 0.000 1.094 221 T CA 0.562 62.708 62.100 0.077 0.000 1.127 221 T CB -1.102 67.780 68.868 0.023 0.000 0.905 221 T HN 0.226 nan 8.240 nan 0.000 0.490 222 G N 1.636 110.292 108.800 -0.240 0.000 2.341 222 G HA2 -0.201 3.759 3.960 0.000 0.000 0.278 222 G HA3 -0.201 3.759 3.960 0.000 0.000 0.278 222 G C 0.419 175.177 174.900 -0.236 0.000 1.111 222 G CA 0.397 45.150 45.100 -0.578 0.000 0.982 222 G HN 1.041 nan 8.290 nan 0.000 0.502 223 T N -2.871 111.595 114.554 -0.147 0.000 3.091 223 T HA 0.500 4.850 4.350 0.000 0.000 0.277 223 T C 0.804 175.473 174.700 -0.052 0.000 0.996 223 T CA 0.870 62.920 62.100 -0.083 0.000 0.897 223 T CB 0.721 69.554 68.868 -0.058 0.000 1.109 223 T HN 1.347 nan 8.240 nan 0.000 0.534 224 T N -0.336 114.206 114.554 -0.020 0.000 2.888 224 T HA 0.591 4.941 4.350 0.000 0.000 0.284 224 T C -0.665 174.133 174.700 0.163 0.000 1.017 224 T CA -0.868 61.270 62.100 0.063 0.000 1.022 224 T CB 2.113 71.035 68.868 0.090 0.000 1.013 224 T HN 0.217 nan 8.240 nan 0.000 0.465 225 E N 1.526 121.821 120.200 0.160 0.000 2.313 225 E HA 0.543 4.893 4.350 0.000 0.000 0.276 225 E C -0.820 175.981 176.600 0.334 0.000 1.031 225 E CA -0.569 55.940 56.400 0.181 0.000 0.857 225 E CB 0.731 30.551 29.700 0.200 0.000 1.040 225 E HN 0.681 nan 8.360 nan 0.000 0.408 226 F N 0.104 120.147 119.950 0.155 0.000 2.678 226 F HA 0.483 5.011 4.527 0.000 0.000 0.308 226 F C -1.862 173.947 175.800 0.014 0.000 1.118 226 F CA -1.250 56.746 58.000 -0.007 0.000 0.959 226 F CB 1.163 40.121 39.000 -0.070 0.000 1.305 226 F HN 0.480 nan 8.300 nan 0.000 0.443 227 W N 6.176 127.196 121.300 -0.465 0.000 2.538 227 W HA 0.401 5.061 4.660 0.000 0.000 0.322 227 W C -0.452 175.922 176.519 -0.243 0.000 1.028 227 W CA -0.943 56.124 57.345 -0.464 0.000 1.228 227 W CB 2.155 30.959 29.460 -1.093 0.000 1.356 227 W HN 0.869 nan 8.180 nan 0.000 0.452 228 L N 5.292 126.281 121.223 -0.392 0.000 2.083 228 L HA 0.186 4.526 4.340 0.000 0.000 0.209 228 L C 0.922 177.534 176.870 -0.430 0.000 1.083 228 L CA 2.511 57.190 54.840 -0.268 0.000 0.752 228 L CB -0.657 41.334 42.059 -0.112 0.000 0.899 228 L HN 0.692 nan 8.230 nan 0.000 0.433 229 G N -1.444 106.932 108.800 -0.706 0.000 3.187 229 G HA2 -0.197 3.763 3.960 0.000 0.000 0.682 229 G HA3 -0.197 3.763 3.960 0.000 0.000 0.682 229 G C 0.082 174.693 174.900 -0.481 0.000 1.266 229 G CA -0.063 44.808 45.100 -0.382 0.000 0.902 229 G HN 0.260 nan 8.290 nan 0.000 0.589 230 N N 0.107 118.511 118.700 -0.494 0.000 2.137 230 N HA -0.173 4.567 4.740 0.000 0.000 0.190 230 N C 1.996 177.063 175.510 -0.738 0.000 1.017 230 N CA 1.706 54.236 53.050 -0.866 0.000 0.859 230 N CB 0.017 37.452 38.487 -1.754 0.000 1.002 230 N HN 0.661 nan 8.380 nan 0.000 0.428 231 E N 1.365 121.234 120.200 -0.553 0.000 2.110 231 E HA -0.120 4.230 4.350 0.000 0.000 0.193 231 E C 1.412 177.930 176.600 -0.138 0.000 0.988 231 E CA 1.394 57.722 56.400 -0.118 0.000 0.804 231 E CB 0.135 29.788 29.700 -0.079 0.000 0.745 231 E HN 0.269 nan 8.360 nan 0.000 0.458 232 K N -0.219 119.970 120.400 -0.351 0.000 2.062 232 K HA -0.029 4.292 4.320 0.000 0.000 0.205 232 K C 2.233 178.680 176.600 -0.255 0.000 1.051 232 K CA 1.463 57.461 56.287 -0.483 0.000 0.941 232 K CB -0.206 31.785 32.500 -0.848 0.000 0.719 232 K HN 0.191 nan 8.250 nan 0.000 0.440 233 I N 0.413 120.803 120.570 -0.301 0.000 2.226 233 I HA -0.288 3.883 4.170 0.000 0.000 0.245 233 I C 2.559 178.568 176.117 -0.179 0.000 1.100 233 I CA 1.447 62.561 61.300 -0.309 0.000 1.374 233 I CB -0.461 37.223 38.000 -0.527 0.000 1.057 233 I HN 0.232 nan 8.210 nan 0.000 0.413 234 H N 1.451 120.426 119.070 -0.157 0.000 2.353 234 H HA -0.123 4.433 4.556 0.000 0.000 0.300 234 H C 2.067 177.356 175.328 -0.065 0.000 1.090 234 H CA 1.766 57.774 56.048 -0.066 0.000 1.327 234 H CB -0.199 29.617 29.762 0.091 0.000 1.383 234 H HN 0.212 nan 8.280 nan 0.000 0.508 235 L N -0.386 120.707 121.223 -0.218 0.000 2.141 235 L HA -0.095 4.246 4.340 0.000 0.000 0.209 235 L C 2.358 179.136 176.870 -0.152 0.000 1.094 235 L CA 1.044 55.762 54.840 -0.204 0.000 0.763 235 L CB -0.229 41.833 42.059 0.005 0.000 0.908 235 L HN 0.349 nan 8.230 nan 0.000 0.437 236 I N -0.806 119.681 120.570 -0.138 0.000 2.233 236 I HA -0.225 3.946 4.170 0.000 0.000 0.243 236 I C 2.748 178.559 176.117 -0.510 0.000 1.093 236 I CA 1.363 62.536 61.300 -0.213 0.000 1.380 236 I CB -0.359 37.542 38.000 -0.165 0.000 1.067 236 I HN 0.268 nan 8.210 nan 0.000 0.413 237 S N 0.091 115.486 115.700 -0.507 0.000 2.383 237 S HA -0.149 4.321 4.470 0.000 0.000 0.227 237 S C 1.808 176.290 174.600 -0.197 0.000 1.026 237 S CA 1.396 59.286 58.200 -0.517 0.000 0.981 237 S CB -1.214 61.813 63.200 -0.287 0.000 0.818 237 S HN 0.554 nan 8.310 nan 0.000 0.472 238 T N -0.191 114.233 114.554 -0.216 0.000 3.312 238 T HA 0.288 4.638 4.350 0.000 0.000 0.251 238 T C 0.199 174.864 174.700 -0.059 0.000 1.012 238 T CA -0.539 61.480 62.100 -0.134 0.000 0.925 238 T CB -0.463 68.255 68.868 -0.251 0.000 1.049 238 T HN 0.431 nan 8.240 nan 0.000 0.583 239 Q N 2.261 122.076 119.800 0.025 0.000 2.373 239 Q HA 0.335 4.675 4.340 0.000 0.000 0.255 239 Q C 0.478 176.531 176.000 0.089 0.000 0.980 239 Q CA -0.477 55.370 55.803 0.074 0.000 0.882 239 Q CB 0.852 29.678 28.738 0.148 0.000 1.249 239 Q HN 0.679 nan 8.270 nan 0.000 0.438 240 S N 1.068 116.799 115.700 0.052 0.000 2.558 240 S HA 0.218 4.688 4.470 0.000 0.000 0.287 240 S C 0.933 175.559 174.600 0.042 0.000 1.321 240 S CA -0.134 58.090 58.200 0.039 0.000 1.048 240 S CB 0.820 64.034 63.200 0.024 0.000 0.844 240 S HN 0.971 nan 8.310 nan 0.000 0.512 241 A N 2.841 125.682 122.820 0.036 0.000 3.386 241 A HA -0.292 4.029 4.320 0.000 0.000 0.340 241 A C 0.629 178.236 177.584 0.038 0.000 1.797 241 A CA 1.473 53.528 52.037 0.031 0.000 0.939 241 A CB -2.565 16.444 19.000 0.016 0.000 1.453 241 A HN 1.198 nan 8.150 nan 0.000 0.623 242 I N 3.653 124.233 120.570 0.016 0.000 2.587 242 I HA 0.269 4.439 4.170 0.000 0.000 0.284 242 I C -1.484 174.635 176.117 0.004 0.000 1.134 242 I CA -1.181 60.114 61.300 -0.009 0.000 1.410 242 I CB 0.364 38.313 38.000 -0.084 0.000 1.392 242 I HN 0.435 nan 8.210 nan 0.000 0.545 243 P HA 0.181 nan 4.420 nan 0.000 0.276 243 P C -1.343 175.991 177.300 0.055 0.000 1.261 243 P CA -0.214 62.960 63.100 0.124 0.000 0.800 243 P CB 0.621 32.385 31.700 0.107 0.000 1.066 244 Y N -0.969 119.379 120.300 0.081 0.000 2.446 244 Y HA 0.532 5.082 4.550 0.000 0.000 0.338 244 Y C 0.541 176.486 175.900 0.075 0.000 1.055 244 Y CA -0.934 57.232 58.100 0.111 0.000 1.101 244 Y CB 1.802 40.367 38.460 0.175 0.000 1.221 244 Y HN 0.352 nan 8.280 nan 0.000 0.460 245 A N 3.732 126.669 122.820 0.195 0.000 2.258 245 A HA 0.535 4.855 4.320 0.000 0.000 0.316 245 A C -1.305 176.419 177.584 0.234 0.000 1.279 245 A CA -0.594 51.511 52.037 0.114 0.000 0.876 245 A CB 0.286 19.406 19.000 0.200 0.000 1.170 245 A HN 0.710 nan 8.150 nan 0.000 0.520 246 L N 2.649 123.951 121.223 0.131 0.000 2.331 246 L HA 0.557 4.897 4.340 0.000 0.000 0.278 246 L C 0.403 177.356 176.870 0.138 0.000 1.106 246 L CA 0.161 55.005 54.840 0.008 0.000 0.824 246 L CB 0.667 42.516 42.059 -0.350 0.000 1.142 246 L HN 0.713 nan 8.230 nan 0.000 0.443 247 R N 4.145 124.696 120.500 0.085 0.000 2.409 247 R HA 0.602 4.942 4.340 0.000 0.000 0.313 247 R C -1.821 174.365 176.300 -0.191 0.000 0.953 247 R CA -0.659 55.388 56.100 -0.087 0.000 0.849 247 R CB 1.396 31.486 30.300 -0.349 0.000 1.171 247 R HN 0.556 nan 8.270 nan 0.000 0.458 248 V N 4.776 124.578 119.914 -0.186 0.000 2.318 248 V HA 0.242 4.362 4.120 0.000 0.000 0.271 248 V C -0.166 175.681 176.094 -0.412 0.000 1.030 248 V CA -0.455 61.661 62.300 -0.307 0.000 0.844 248 V CB 1.199 32.781 31.823 -0.401 0.000 1.015 248 V HN 0.787 nan 8.190 nan 0.000 0.460 249 E N 5.207 125.173 120.200 -0.390 0.000 2.174 249 E HA 0.605 4.955 4.350 0.000 0.000 0.282 249 E C -1.097 175.272 176.600 -0.387 0.000 0.992 249 E CA -0.457 55.710 56.400 -0.388 0.000 0.803 249 E CB 1.924 31.422 29.700 -0.336 0.000 1.090 249 E HN 0.516 nan 8.360 nan 0.000 0.396 250 L N 2.574 123.530 121.223 -0.445 0.000 2.362 250 L HA 0.483 4.824 4.340 0.000 0.000 0.271 250 L C -0.317 176.384 176.870 -0.282 0.000 1.002 250 L CA -0.548 54.065 54.840 -0.378 0.000 0.818 250 L CB 2.017 43.780 42.059 -0.493 0.000 1.298 250 L HN 0.503 nan 8.230 nan 0.000 0.420 251 E N 1.857 122.000 120.200 -0.095 0.000 2.263 251 E HA 0.227 4.577 4.350 0.000 0.000 0.268 251 E C -1.559 175.101 176.600 0.101 0.000 0.884 251 E CA -0.700 55.705 56.400 0.009 0.000 0.766 251 E CB 1.817 31.468 29.700 -0.082 0.000 1.196 251 E HN 0.664 nan 8.360 nan 0.000 0.416 252 D N 2.128 122.707 120.400 0.298 0.000 2.440 252 D HA 0.040 4.680 4.640 0.000 0.000 0.269 252 D C 0.493 176.845 176.300 0.087 0.000 1.249 252 D CA -0.285 53.894 54.000 0.299 0.000 1.055 252 D CB 0.199 41.243 40.800 0.408 0.000 1.104 252 D HN 0.532 nan 8.370 nan 0.000 0.561 253 W N -1.003 120.422 121.300 0.208 0.000 3.139 253 W HA 0.206 4.866 4.660 0.000 0.000 0.260 253 W C 1.493 178.079 176.519 0.113 0.000 1.312 253 W CA -0.305 57.116 57.345 0.127 0.000 1.606 253 W CB -0.234 29.281 29.460 0.091 0.000 1.118 253 W HN 0.251 nan 8.180 nan 0.000 0.675 254 N N -0.646 118.228 118.700 0.290 0.000 2.405 254 N HA 0.081 4.821 4.740 0.000 0.000 0.175 254 N C 1.707 177.296 175.510 0.131 0.000 1.051 254 N CA 1.418 54.578 53.050 0.183 0.000 0.899 254 N CB 0.451 39.019 38.487 0.134 0.000 1.000 254 N HN 0.208 nan 8.380 nan 0.000 0.451 255 G N 0.744 109.620 108.800 0.125 0.000 2.205 255 G HA2 -0.201 3.759 3.960 0.000 0.000 0.180 255 G HA3 -0.201 3.759 3.960 0.000 0.000 0.180 255 G C 0.001 174.958 174.900 0.095 0.000 1.004 255 G CA -0.565 44.586 45.100 0.085 0.000 0.670 255 G HN 0.200 nan 8.290 nan 0.000 0.496 256 R N 1.213 121.808 120.500 0.158 0.000 2.594 256 R HA 0.530 4.870 4.340 0.000 0.000 0.272 256 R C 0.243 176.665 176.300 0.203 0.000 1.074 256 R CA 0.841 57.067 56.100 0.211 0.000 1.105 256 R CB 0.609 31.105 30.300 0.326 0.000 1.008 256 R HN 0.365 nan 8.270 nan 0.000 0.472 257 T N -1.537 113.057 114.554 0.067 0.000 2.861 257 T HA 0.533 4.883 4.350 0.000 0.000 0.287 257 T C -0.443 174.078 174.700 -0.298 0.000 1.003 257 T CA -0.991 61.034 62.100 -0.125 0.000 0.977 257 T CB 1.786 70.581 68.868 -0.122 0.000 0.996 257 T HN 0.574 nan 8.240 nan 0.000 0.448 258 S N 0.908 116.240 115.700 -0.612 0.000 2.541 258 S HA 0.806 5.276 4.470 0.000 0.000 0.280 258 S C -0.360 173.888 174.600 -0.585 0.000 1.112 258 S CA -0.882 56.883 58.200 -0.725 0.000 0.925 258 S CB 1.623 63.942 63.200 -1.467 0.000 1.067 258 S HN 1.172 nan 8.310 nan 0.000 0.479 259 T N -0.852 113.458 114.554 -0.408 0.000 2.888 259 T HA 0.858 5.208 4.350 0.000 0.000 0.284 259 T C -0.374 174.173 174.700 -0.256 0.000 1.017 259 T CA -0.886 61.014 62.100 -0.334 0.000 1.022 259 T CB 1.521 70.238 68.868 -0.253 0.000 1.013 259 T HN 1.453 nan 8.240 nan 0.000 0.465 260 A N 2.223 124.906 122.820 -0.229 0.000 2.357 260 A HA 0.657 4.977 4.320 0.000 0.000 0.295 260 A C -1.240 176.300 177.584 -0.074 0.000 1.121 260 A CA -0.834 51.165 52.037 -0.064 0.000 0.742 260 A CB 0.854 19.894 19.000 0.067 0.000 1.181 260 A HN 0.784 nan 8.150 nan 0.000 0.454 261 D N 0.864 121.097 120.400 -0.278 0.000 2.192 261 D HA 0.610 5.250 4.640 0.000 0.000 0.246 261 D C -1.294 174.709 176.300 -0.495 0.000 1.042 261 D CA 0.585 54.435 54.000 -0.251 0.000 0.847 261 D CB 1.048 41.724 40.800 -0.207 0.000 1.186 261 D HN 0.422 nan 8.370 nan 0.000 0.461 262 Y N 0.297 120.526 120.300 -0.117 0.000 2.373 262 Y HA 0.559 5.110 4.550 0.000 0.000 0.336 262 Y C 0.145 175.893 175.900 -0.253 0.000 0.979 262 Y CA -1.163 56.842 58.100 -0.159 0.000 1.080 262 Y CB 1.832 40.232 38.460 -0.101 0.000 1.190 262 Y HN 0.402 nan 8.280 nan 0.000 0.446 263 A N 2.892 125.488 122.820 -0.373 0.000 2.316 263 A HA 0.647 4.967 4.320 0.000 0.000 0.284 263 A C 0.094 177.459 177.584 -0.365 0.000 1.115 263 A CA -0.628 50.938 52.037 -0.785 0.000 0.812 263 A CB 0.197 18.385 19.000 -1.354 0.000 1.064 263 A HN 0.935 nan 8.150 nan 0.000 0.489 264 M N 0.210 119.579 119.600 -0.386 0.000 2.249 264 M HA -0.170 4.310 4.480 0.000 0.000 0.198 264 M C -0.355 176.001 176.300 0.094 0.000 0.394 264 M CA 0.514 55.772 55.300 -0.070 0.000 0.427 264 M CB -1.996 30.595 32.600 -0.016 0.000 1.307 264 M HN 0.649 nan 8.290 nan 0.000 0.924 265 F N 1.653 121.608 119.950 0.009 0.000 2.541 265 F HA 0.426 4.954 4.527 0.000 0.000 0.378 265 F C 0.520 176.337 175.800 0.028 0.000 1.068 265 F CA 0.416 58.447 58.000 0.051 0.000 1.199 265 F CB 0.308 39.353 39.000 0.075 0.000 1.091 265 F HN 0.132 nan 8.300 nan 0.000 0.555 266 K N 5.354 125.359 120.400 -0.659 0.000 2.468 266 K HA 0.551 4.871 4.320 0.000 0.000 0.252 266 K C -1.645 174.561 176.600 -0.656 0.000 0.932 266 K CA -1.007 54.962 56.287 -0.529 0.000 0.794 266 K CB 2.616 34.994 32.500 -0.204 0.000 1.241 266 K HN 0.360 nan 8.250 nan 0.000 0.428 267 V N 2.167 121.816 119.914 -0.442 0.000 2.417 267 V HA 0.379 4.499 4.120 0.000 0.000 0.291 267 V C 0.698 176.857 176.094 0.108 0.000 1.024 267 V CA -0.728 61.468 62.300 -0.172 0.000 0.861 267 V CB 1.443 33.227 31.823 -0.064 0.000 0.985 267 V HN 0.950 nan 8.190 nan 0.000 0.436 268 G N 6.022 114.849 108.800 0.045 0.000 2.653 268 G HA2 0.443 4.404 3.960 0.000 0.000 0.265 268 G HA3 0.443 4.404 3.960 0.000 0.000 0.265 268 G C -2.391 172.255 174.900 -0.424 0.000 1.237 268 G CA -0.825 44.246 45.100 -0.049 0.000 0.946 268 G HN 0.561 nan 8.290 nan 0.000 0.522 269 P HA 0.118 nan 4.420 nan 0.000 0.277 269 P C 0.460 177.192 177.300 -0.947 0.000 1.276 269 P CA -0.260 62.257 63.100 -0.970 0.000 0.788 269 P CB 1.284 32.689 31.700 -0.492 0.000 1.114 270 E N 0.002 119.652 120.200 -0.917 0.000 2.150 270 E HA -0.151 4.199 4.350 0.000 0.000 0.193 270 E C 1.882 178.293 176.600 -0.315 0.000 0.985 270 E CA 1.086 57.012 56.400 -0.789 0.000 0.814 270 E CB -0.439 29.101 29.700 -0.266 0.000 0.752 270 E HN 0.445 nan 8.360 nan 0.000 0.466 271 A N 0.808 123.482 122.820 -0.242 0.000 1.969 271 A HA -0.169 4.151 4.320 0.000 0.000 0.218 271 A C 1.744 179.255 177.584 -0.123 0.000 1.169 271 A CA 1.650 53.605 52.037 -0.136 0.000 0.635 271 A CB -0.172 18.765 19.000 -0.104 0.000 0.810 271 A HN 0.213 nan 8.150 nan 0.000 0.445 272 D N -0.969 119.334 120.400 -0.162 0.000 2.342 272 D HA 0.083 4.723 4.640 0.000 0.000 0.221 272 D C -0.047 176.227 176.300 -0.042 0.000 1.101 272 D CA 0.069 54.011 54.000 -0.096 0.000 0.837 272 D CB -0.067 40.677 40.800 -0.094 0.000 0.938 272 D HN 0.095 nan 8.370 nan 0.000 0.508 273 K N 0.274 120.642 120.400 -0.054 0.000 3.071 273 K HA -0.257 4.063 4.320 0.000 0.000 0.265 273 K C -0.743 176.099 176.600 0.403 0.000 1.060 273 K CA 0.378 56.780 56.287 0.191 0.000 0.767 273 K CB -2.661 29.928 32.500 0.149 0.000 1.241 273 K HN 0.482 nan 8.250 nan 0.000 0.486 274 Y N -1.349 119.081 120.300 0.216 0.000 2.971 274 Y HA -0.292 4.258 4.550 0.000 0.000 0.174 274 Y C 0.918 177.022 175.900 0.340 0.000 1.576 274 Y CA 1.035 59.243 58.100 0.181 0.000 0.872 274 Y CB -1.166 37.343 38.460 0.083 0.000 1.396 274 Y HN 0.279 nan 8.280 nan 0.000 0.377 275 R N 2.009 122.655 120.500 0.242 0.000 2.340 275 R HA 0.463 4.803 4.340 0.000 0.000 0.300 275 R C -0.301 175.956 176.300 -0.071 0.000 1.069 275 R CA -0.982 55.203 56.100 0.142 0.000 0.984 275 R CB 0.536 30.857 30.300 0.034 0.000 1.003 275 R HN 0.414 nan 8.270 nan 0.000 0.459 276 L N 5.150 126.168 121.223 -0.341 0.000 2.325 276 L HA 0.258 4.598 4.340 0.000 0.000 0.284 276 L C -0.868 175.747 176.870 -0.425 0.000 1.089 276 L CA 0.570 54.964 54.840 -0.744 0.000 0.836 276 L CB 0.989 42.131 42.059 -1.528 0.000 1.184 276 L HN 0.734 nan 8.230 nan 0.000 0.444 277 T N 2.629 116.966 114.554 -0.363 0.000 2.886 277 T HA 0.712 5.063 4.350 0.000 0.000 0.292 277 T C -0.785 173.858 174.700 -0.094 0.000 1.012 277 T CA -0.585 61.375 62.100 -0.233 0.000 0.982 277 T CB 1.298 70.058 68.868 -0.181 0.000 1.018 277 T HN 0.593 nan 8.240 nan 0.000 0.451 278 Y N 0.038 120.294 120.300 -0.074 0.000 2.597 278 Y HA 0.837 5.387 4.550 0.000 0.000 0.340 278 Y C 0.738 176.682 175.900 0.072 0.000 1.097 278 Y CA -1.296 56.817 58.100 0.022 0.000 1.037 278 Y CB 0.949 39.498 38.460 0.149 0.000 1.305 278 Y HN 0.696 nan 8.280 nan 0.000 0.463 279 A N 1.805 124.751 122.820 0.211 0.000 1.835 279 A HA 0.242 4.563 4.320 0.000 0.000 0.213 279 A C -0.135 177.683 177.584 0.390 0.000 1.210 279 A CA 1.934 54.097 52.037 0.211 0.000 0.605 279 A CB -0.651 18.491 19.000 0.237 0.000 0.860 279 A HN 1.058 nan 8.150 nan 0.000 0.447 280 Y N -5.000 115.540 120.300 0.400 0.000 2.625 280 Y HA 0.638 5.189 4.550 0.000 0.000 0.338 280 Y C -0.878 175.300 175.900 0.463 0.000 1.123 280 Y CA -2.439 55.916 58.100 0.425 0.000 1.046 280 Y CB 0.443 39.051 38.460 0.247 0.000 1.299 280 Y HN 0.123 nan 8.280 nan 0.000 0.464 281 F N 2.873 123.056 119.950 0.390 0.000 2.438 281 F HA 0.593 5.120 4.527 0.000 0.000 0.360 281 F C 0.922 176.786 175.800 0.106 0.000 1.118 281 F CA -0.199 57.809 58.000 0.014 0.000 1.164 281 F CB 1.118 40.135 39.000 0.027 0.000 1.131 281 F HN 0.833 nan 8.300 nan 0.000 0.527 282 A N 4.384 126.851 122.820 -0.587 0.000 1.968 282 A HA 0.469 4.789 4.320 0.000 0.000 0.217 282 A C 1.267 178.570 177.584 -0.469 0.000 1.169 282 A CA 1.170 53.028 52.037 -0.297 0.000 0.638 282 A CB -1.008 17.855 19.000 -0.228 0.000 0.812 282 A HN 1.431 nan 8.150 nan 0.000 0.446 283 G N -3.909 104.185 108.800 -1.177 0.000 2.357 283 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 283 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 283 G C 0.037 174.587 174.900 -0.583 0.000 1.302 283 G CA 0.046 44.682 45.100 -0.773 0.000 0.936 283 G HN 2.240 nan 8.290 nan 0.000 0.513 284 G N -1.017 107.693 108.800 -0.151 0.000 2.428 284 G HA2 0.492 4.452 3.960 0.000 0.000 0.681 284 G HA3 0.492 4.452 3.960 0.000 0.000 0.681 284 G C 0.182 175.128 174.900 0.077 0.000 1.340 284 G CA 0.718 45.790 45.100 -0.047 0.000 0.915 284 G HN 1.761 nan 8.290 nan 0.000 0.645 285 D N -0.366 120.033 120.400 -0.000 0.000 2.355 285 D HA 0.194 4.835 4.640 0.000 0.000 0.218 285 D C 2.014 178.316 176.300 0.004 0.000 1.004 285 D CA 1.224 55.241 54.000 0.029 0.000 0.880 285 D CB 0.041 40.841 40.800 0.000 0.000 0.911 285 D HN 0.884 nan 8.370 nan 0.000 0.528 286 A N 0.795 123.561 122.820 -0.090 0.000 1.968 286 A HA 0.423 4.743 4.320 0.000 0.000 0.217 286 A C 1.443 179.247 177.584 0.367 0.000 1.169 286 A CA 1.163 53.135 52.037 -0.108 0.000 0.638 286 A CB -0.661 18.125 19.000 -0.356 0.000 0.812 286 A HN 0.650 nan 8.150 nan 0.000 0.446 287 G N -1.091 107.930 108.800 0.369 0.000 2.663 287 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 287 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 287 G C -0.972 173.943 174.900 0.024 0.000 1.288 287 G CA -0.088 45.156 45.100 0.240 0.000 0.836 287 G HN 0.363 nan 8.290 nan 0.000 0.584 288 D N 0.689 120.757 120.400 -0.554 0.000 2.468 288 D HA 0.619 5.259 4.640 0.000 0.000 0.218 288 D C 1.164 177.275 176.300 -0.314 0.000 1.155 288 D CA 0.642 54.173 54.000 -0.781 0.000 0.924 288 D CB 0.595 40.654 40.800 -1.236 0.000 1.029 288 D HN 0.899 nan 8.370 nan 0.000 0.515 289 A N 3.301 125.844 122.820 -0.462 0.000 2.081 289 A HA 0.003 4.323 4.320 0.000 0.000 0.214 289 A C 1.382 178.912 177.584 -0.089 0.000 1.158 289 A CA 0.227 51.887 52.037 -0.629 0.000 0.724 289 A CB -0.331 17.632 19.000 -1.728 0.000 0.826 289 A HN 0.476 nan 8.150 nan 0.000 0.463 290 F N 0.315 120.325 119.950 0.101 0.000 2.604 290 F HA -0.005 4.522 4.527 0.000 0.000 0.298 290 F C 1.757 177.751 175.800 0.323 0.000 1.131 290 F CA 0.764 58.968 58.000 0.342 0.000 1.457 290 F CB -0.500 38.626 39.000 0.209 0.000 1.095 290 F HN 0.312 nan 8.300 nan 0.000 0.574 291 D N -0.676 119.954 120.400 0.383 0.000 2.289 291 D HA 0.252 4.892 4.640 0.000 0.000 0.207 291 D C 1.059 177.442 176.300 0.138 0.000 0.966 291 D CA 1.244 55.394 54.000 0.249 0.000 0.868 291 D CB 0.286 41.188 40.800 0.171 0.000 0.943 291 D HN 0.258 nan 8.370 nan 0.000 0.514 292 G N -1.051 107.827 108.800 0.130 0.000 2.497 292 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 292 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 292 G C -1.335 173.630 174.900 0.107 0.000 1.288 292 G CA -0.547 44.617 45.100 0.106 0.000 0.899 292 G HN 0.157 nan 8.290 nan 0.000 0.608 293 F N 0.597 120.478 119.950 -0.116 0.000 2.581 293 F HA 0.542 5.069 4.527 0.000 0.000 0.311 293 F C -0.723 174.887 175.800 -0.317 0.000 1.113 293 F CA -1.045 56.751 58.000 -0.341 0.000 0.935 293 F CB 2.114 40.688 39.000 -0.711 0.000 1.232 293 F HN 0.392 nan 8.300 nan 0.000 0.445 294 D N 6.462 126.308 120.400 -0.923 0.000 2.435 294 D HA 0.089 4.729 4.640 0.000 0.000 0.230 294 D C 0.840 176.784 176.300 -0.593 0.000 1.215 294 D CA 0.441 54.102 54.000 -0.564 0.000 0.947 294 D CB 0.303 40.833 40.800 -0.449 0.000 1.048 294 D HN 0.458 nan 8.370 nan 0.000 0.512 295 F N 0.671 120.600 119.950 -0.035 0.000 2.259 295 F HA 0.047 4.574 4.527 0.000 0.000 0.298 295 F C 2.355 178.190 175.800 0.059 0.000 1.088 295 F CA 0.919 59.004 58.000 0.142 0.000 1.358 295 F CB 0.195 39.288 39.000 0.154 0.000 1.040 295 F HN 0.552 nan 8.300 nan 0.000 0.505 296 G N -0.549 108.360 108.800 0.182 0.000 2.253 296 G HA2 -0.280 3.680 3.960 0.000 0.000 0.209 296 G HA3 -0.280 3.680 3.960 0.000 0.000 0.209 296 G C 0.838 175.805 174.900 0.111 0.000 0.997 296 G CA 0.372 45.536 45.100 0.107 0.000 0.640 296 G HN 0.296 nan 8.290 nan 0.000 0.496 297 D N 0.535 121.021 120.400 0.144 0.000 2.144 297 D HA 0.280 4.920 4.640 0.000 0.000 0.199 297 D C 0.770 177.121 176.300 0.085 0.000 0.984 297 D CA 1.821 55.881 54.000 0.101 0.000 0.834 297 D CB 0.144 40.993 40.800 0.082 0.000 0.955 297 D HN 0.530 nan 8.370 nan 0.000 0.465 298 D N -3.306 117.155 120.400 0.102 0.000 2.736 298 D HA 0.223 4.863 4.640 0.000 0.000 0.223 298 D C -2.260 174.102 176.300 0.104 0.000 1.231 298 D CA -1.587 52.471 54.000 0.096 0.000 0.818 298 D CB 1.940 42.802 40.800 0.104 0.000 1.587 298 D HN -0.331 nan 8.370 nan 0.000 0.463 299 P HA 0.028 nan 4.420 nan 0.000 0.231 299 P C 0.276 177.634 177.300 0.096 0.000 1.158 299 P CA 0.652 63.791 63.100 0.065 0.000 0.763 299 P CB 0.318 32.042 31.700 0.041 0.000 0.805 300 S N -1.036 114.764 115.700 0.167 0.000 2.577 300 S HA 0.025 4.496 4.470 0.000 0.000 0.219 300 S C 1.068 175.886 174.600 0.364 0.000 0.962 300 S CA 0.069 58.433 58.200 0.274 0.000 0.921 300 S CB -0.369 63.096 63.200 0.442 0.000 0.789 300 S HN 0.157 nan 8.310 nan 0.000 0.497 301 D N 2.389 122.947 120.400 0.263 0.000 2.117 301 D HA -0.082 4.558 4.640 0.000 0.000 0.197 301 D C 1.898 178.356 176.300 0.263 0.000 0.987 301 D CA 1.048 55.225 54.000 0.295 0.000 0.829 301 D CB -0.090 40.909 40.800 0.332 0.000 0.961 301 D HN 0.193 nan 8.370 nan 0.000 0.460 302 K N -0.130 120.367 120.400 0.160 0.000 2.097 302 K HA -0.112 4.208 4.320 0.000 0.000 0.206 302 K C 1.845 178.511 176.600 0.110 0.000 1.049 302 K CA 0.725 57.069 56.287 0.096 0.000 0.933 302 K CB -0.467 32.051 32.500 0.029 0.000 0.717 302 K HN 0.101 nan 8.250 nan 0.000 0.442 303 F N -0.718 119.195 119.950 -0.062 0.000 2.234 303 F HA 0.060 4.587 4.527 0.000 0.000 0.296 303 F C 1.084 176.739 175.800 -0.240 0.000 1.089 303 F CA 0.978 58.852 58.000 -0.211 0.000 1.343 303 F CB 0.041 38.806 39.000 -0.392 0.000 1.040 303 F HN -0.044 nan 8.300 nan 0.000 0.498 304 F N 0.008 119.974 119.950 0.028 0.000 2.765 304 F HA 0.117 4.644 4.527 0.000 0.000 0.302 304 F C 1.944 177.684 175.800 -0.100 0.000 1.111 304 F CA 0.842 58.797 58.000 -0.076 0.000 1.359 304 F CB -0.707 38.322 39.000 0.047 0.000 1.097 304 F HN 0.025 nan 8.300 nan 0.000 0.577 305 T N -3.945 110.653 114.554 0.074 0.000 3.084 305 T HA 0.150 4.500 4.350 0.000 0.000 0.270 305 T C 0.670 175.288 174.700 -0.137 0.000 1.008 305 T CA -0.070 62.046 62.100 0.026 0.000 0.900 305 T CB -0.556 68.458 68.868 0.243 0.000 1.084 305 T HN 0.047 nan 8.240 nan 0.000 0.538 306 S N 1.021 116.633 115.700 -0.145 0.000 2.548 306 S HA 0.283 4.753 4.470 0.000 0.000 0.277 306 S C 0.151 174.642 174.600 -0.182 0.000 1.315 306 S CA -0.462 57.676 58.200 -0.104 0.000 1.050 306 S CB 0.533 63.674 63.200 -0.097 0.000 0.918 306 S HN 0.505 nan 8.310 nan 0.000 0.497 307 H N 0.190 119.378 119.070 0.196 0.000 2.652 307 H HA 0.324 4.880 4.556 0.000 0.000 0.274 307 H C 0.451 175.745 175.328 -0.056 0.000 1.021 307 H CA -0.232 55.871 56.048 0.092 0.000 1.187 307 H CB 0.295 30.106 29.762 0.082 0.000 1.505 307 H HN 0.570 nan 8.280 nan 0.000 0.530 308 K N 1.266 121.725 120.400 0.099 0.000 2.382 308 K HA 0.150 4.470 4.320 0.000 0.000 0.286 308 K C 0.304 176.814 176.600 -0.151 0.000 1.062 308 K CA 0.630 56.859 56.287 -0.097 0.000 1.000 308 K CB -0.107 32.281 32.500 -0.186 0.000 0.954 308 K HN 0.557 nan 8.250 nan 0.000 0.470 309 G N 4.324 113.015 108.800 -0.182 0.000 2.212 309 G HA2 -0.180 3.780 3.960 0.000 0.000 0.255 309 G HA3 -0.180 3.780 3.960 0.000 0.000 0.255 309 G C -0.360 174.503 174.900 -0.062 0.000 1.062 309 G CA -0.253 44.770 45.100 -0.128 0.000 0.815 309 G HN 0.428 nan 8.290 nan 0.000 0.497 310 M N -0.035 119.542 119.600 -0.040 0.000 2.383 310 M HA 0.421 4.901 4.480 0.000 0.000 0.325 310 M C 0.511 176.927 176.300 0.194 0.000 1.092 310 M CA -0.847 54.495 55.300 0.070 0.000 0.961 310 M CB 1.592 34.263 32.600 0.118 0.000 1.672 310 M HN 0.314 nan 8.290 nan 0.000 0.438 311 Q N 0.829 120.763 119.800 0.225 0.000 2.340 311 Q HA 0.350 4.690 4.340 0.000 0.000 0.249 311 Q C -0.866 175.399 176.000 0.441 0.000 0.957 311 Q CA -0.237 55.766 55.803 0.333 0.000 0.882 311 Q CB 1.153 30.015 28.738 0.206 0.000 1.235 311 Q HN 0.488 nan 8.270 nan 0.000 0.439 312 F N 0.978 121.166 119.950 0.396 0.000 2.471 312 F HA 0.091 4.618 4.527 0.000 0.000 0.353 312 F C -0.225 175.740 175.800 0.274 0.000 1.113 312 F CA 0.536 58.621 58.000 0.142 0.000 1.262 312 F CB 0.787 39.816 39.000 0.049 0.000 1.146 312 F HN 0.302 nan 8.300 nan 0.000 0.578 313 S N 2.631 118.213 115.700 -0.198 0.000 2.571 313 S HA 0.553 5.023 4.470 0.000 0.000 0.284 313 S C -0.467 174.086 174.600 -0.079 0.000 1.128 313 S CA -0.800 57.399 58.200 -0.001 0.000 0.970 313 S CB 1.744 64.936 63.200 -0.013 0.000 1.039 313 S HN 0.773 nan 8.310 nan 0.000 0.485 314 T N -0.680 113.957 114.554 0.137 0.000 2.905 314 T HA 0.510 4.860 4.350 0.000 0.000 0.283 314 T C 1.259 176.016 174.700 0.095 0.000 1.031 314 T CA -1.024 61.143 62.100 0.112 0.000 1.002 314 T CB 0.743 69.755 68.868 0.241 0.000 1.200 314 T HN 0.807 nan 8.240 nan 0.000 0.560 315 W N 1.419 122.766 121.300 0.078 0.000 2.402 315 W HA -0.040 4.620 4.660 0.000 0.000 0.286 315 W C 0.622 177.174 176.519 0.054 0.000 1.221 315 W CA 1.655 59.036 57.345 0.061 0.000 1.257 315 W CB -0.807 28.689 29.460 0.060 0.000 1.120 315 W HN 0.776 nan 8.180 nan 0.000 0.551 316 D N 0.147 120.020 120.400 -0.878 0.000 2.346 316 D HA -0.047 4.593 4.640 0.000 0.000 0.206 316 D C -0.231 175.820 176.300 -0.416 0.000 1.001 316 D CA 0.120 53.599 54.000 -0.869 0.000 0.871 316 D CB -0.780 39.274 40.800 -1.243 0.000 0.943 316 D HN 0.045 nan 8.370 nan 0.000 0.518 317 N N 1.008 119.525 118.700 -0.306 0.000 2.623 317 N HA 0.116 4.857 4.740 0.000 0.000 0.256 317 N C -1.863 173.516 175.510 -0.218 0.000 1.045 317 N CA -0.430 52.408 53.050 -0.352 0.000 0.863 317 N CB 1.102 39.153 38.487 -0.726 0.000 1.182 317 N HN -0.146 nan 8.380 nan 0.000 0.523 318 D N 2.051 122.356 120.400 -0.159 0.000 2.295 318 D HA 0.277 4.917 4.640 0.000 0.000 0.248 318 D C -0.463 175.791 176.300 -0.077 0.000 1.154 318 D CA 0.119 54.076 54.000 -0.071 0.000 0.857 318 D CB 0.530 41.308 40.800 -0.037 0.000 1.117 318 D HN 0.595 nan 8.370 nan 0.000 0.468 319 N N 2.032 120.719 118.700 -0.023 0.000 2.301 319 N HA 0.085 4.825 4.740 0.000 0.000 0.247 319 N C -1.209 174.335 175.510 0.057 0.000 1.347 319 N CA -0.496 52.555 53.050 0.002 0.000 0.844 319 N CB 0.736 39.227 38.487 0.007 0.000 1.332 319 N HN 0.415 nan 8.380 nan 0.000 0.494 320 D N -0.700 119.744 120.400 0.073 0.000 2.432 320 D HA 0.212 4.852 4.640 0.000 0.000 0.258 320 D C 0.434 176.803 176.300 0.116 0.000 1.146 320 D CA -0.531 53.536 54.000 0.112 0.000 1.015 320 D CB 0.916 41.802 40.800 0.144 0.000 1.107 320 D HN -0.285 nan 8.370 nan 0.000 0.529 321 K N -0.231 120.258 120.400 0.149 0.000 2.596 321 K HA 0.173 4.494 4.320 0.000 0.000 0.211 321 K C -0.863 175.851 176.600 0.191 0.000 1.046 321 K CA -0.322 56.067 56.287 0.170 0.000 1.202 321 K CB -0.678 31.960 32.500 0.231 0.000 0.925 321 K HN 0.390 nan 8.250 nan 0.000 0.486 322 F N 0.476 120.412 119.950 -0.024 0.000 2.522 322 F HA 0.202 4.729 4.527 0.000 0.000 0.324 322 F C 1.101 176.866 175.800 -0.058 0.000 1.077 322 F CA -1.126 56.825 58.000 -0.080 0.000 0.944 322 F CB 1.706 40.643 39.000 -0.104 0.000 1.175 322 F HN -0.112 nan 8.300 nan 0.000 0.468 323 E N 2.460 122.125 120.200 -0.891 0.000 2.077 323 E HA 0.053 4.403 4.350 0.000 0.000 0.193 323 E C 1.375 177.571 176.600 -0.673 0.000 0.989 323 E CA 1.495 57.478 56.400 -0.694 0.000 0.800 323 E CB -0.408 28.923 29.700 -0.615 0.000 0.746 323 E HN 0.768 nan 8.360 nan 0.000 0.452 324 G N -0.250 107.864 108.800 -1.143 0.000 2.666 324 G HA2 0.132 4.092 3.960 0.000 0.000 0.207 324 G HA3 0.132 4.092 3.960 0.000 0.000 0.207 324 G C -0.376 174.514 174.900 -0.016 0.000 1.481 324 G CA -0.425 44.438 45.100 -0.396 0.000 1.071 324 G HN 0.067 nan 8.290 nan 0.000 0.572 325 N N -1.055 117.751 118.700 0.176 0.000 2.518 325 N HA 0.218 4.959 4.740 0.000 0.000 0.254 325 N C 0.805 176.449 175.510 0.223 0.000 0.979 325 N CA -0.614 52.553 53.050 0.194 0.000 0.930 325 N CB 1.235 39.809 38.487 0.145 0.000 1.152 325 N HN 0.239 nan 8.380 nan 0.000 0.505 326 c N 1.815 120.540 118.600 0.209 0.000 2.440 326 c HA 0.021 4.592 4.570 0.000 0.000 0.278 326 c C 2.439 176.595 174.090 0.110 0.000 1.295 326 c CA 1.131 57.512 56.329 0.087 0.000 1.738 326 c CB -1.099 41.446 42.510 0.058 0.000 1.987 326 c HN 0.842 nan 8.230 nan 0.000 0.492 327 A N -0.194 122.706 122.820 0.133 0.000 2.014 327 A HA -0.150 4.171 4.320 0.000 0.000 0.218 327 A C 2.105 179.798 177.584 0.183 0.000 1.163 327 A CA 1.489 53.610 52.037 0.140 0.000 0.652 327 A CB -0.486 18.569 19.000 0.091 0.000 0.808 327 A HN 0.709 nan 8.150 nan 0.000 0.449 328 E N -0.495 119.824 120.200 0.197 0.000 2.086 328 E HA -0.140 4.210 4.350 0.000 0.000 0.190 328 E C 2.096 178.778 176.600 0.137 0.000 0.975 328 E CA 0.685 57.207 56.400 0.203 0.000 0.813 328 E CB -0.081 29.758 29.700 0.231 0.000 0.768 328 E HN 0.727 nan 8.360 nan 0.000 0.457 329 Q N 0.146 120.026 119.800 0.133 0.000 2.119 329 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 329 Q C 1.243 177.324 176.000 0.135 0.000 0.972 329 Q CA 1.394 57.274 55.803 0.129 0.000 0.847 329 Q CB 0.185 28.987 28.738 0.106 0.000 0.903 329 Q HN 0.249 nan 8.270 nan 0.000 0.433 330 D N -1.126 119.350 120.400 0.127 0.000 2.346 330 D HA 0.069 4.709 4.640 0.000 0.000 0.206 330 D C 0.550 176.956 176.300 0.176 0.000 1.001 330 D CA 0.840 54.929 54.000 0.148 0.000 0.871 330 D CB 0.433 41.281 40.800 0.079 0.000 0.943 330 D HN 0.335 nan 8.370 nan 0.000 0.518 331 G N 1.428 110.317 108.800 0.147 0.000 2.324 331 G HA2 -0.164 3.796 3.960 0.000 0.000 0.292 331 G HA3 -0.164 3.796 3.960 0.000 0.000 0.292 331 G C 0.163 175.152 174.900 0.148 0.000 1.079 331 G CA 0.651 45.822 45.100 0.118 0.000 1.026 331 G HN 0.535 nan 8.290 nan 0.000 0.506 332 S N -1.715 114.086 115.700 0.169 0.000 2.643 332 S HA 0.858 5.328 4.470 0.000 0.000 0.270 332 S C -0.172 174.417 174.600 -0.018 0.000 1.166 332 S CA -0.091 58.193 58.200 0.139 0.000 0.815 332 S CB 1.742 64.978 63.200 0.059 0.000 1.139 332 S HN 1.810 nan 8.310 nan 0.000 0.472 333 G N 0.467 109.061 108.800 -0.343 0.000 2.468 333 G HA2 0.577 4.537 3.960 0.000 0.000 0.315 333 G HA3 0.577 4.537 3.960 0.000 0.000 0.315 333 G C -1.244 173.069 174.900 -0.978 0.000 1.203 333 G CA -0.587 43.901 45.100 -1.021 0.000 0.962 333 G HN 0.601 nan 8.290 nan 0.000 0.476 334 W N 3.514 124.026 121.300 -1.312 0.000 3.074 334 W HA 0.339 4.999 4.660 0.000 0.000 0.332 334 W C -1.065 174.874 176.519 -0.967 0.000 1.253 334 W CA -1.404 55.290 57.345 -1.084 0.000 1.180 334 W CB 1.495 30.773 29.460 -0.304 0.000 1.445 334 W HN 0.429 nan 8.180 nan 0.000 0.573 335 W N 5.194 125.955 121.300 -0.898 0.000 1.539 335 W HA 0.098 4.759 4.660 0.000 0.000 0.502 335 W C 0.162 176.726 176.519 0.075 0.000 0.689 335 W CA -0.019 57.108 57.345 -0.364 0.000 2.088 335 W CB -0.532 28.712 29.460 -0.360 0.000 1.686 335 W HN -0.120 nan 8.180 nan 0.000 0.211 336 M N 1.264 121.016 119.600 0.252 0.000 2.238 336 M HA -0.047 4.433 4.480 0.000 0.000 0.347 336 M C 1.061 177.500 176.300 0.233 0.000 1.173 336 M CA 0.621 56.120 55.300 0.332 0.000 1.147 336 M CB 0.810 33.538 32.600 0.214 0.000 1.547 336 M HN 0.216 nan 8.290 nan 0.000 0.455 337 N N 2.091 120.902 118.700 0.184 0.000 2.784 337 N HA 0.217 4.957 4.740 0.000 0.000 0.227 337 N C -0.465 175.106 175.510 0.102 0.000 1.109 337 N CA 0.612 53.724 53.050 0.104 0.000 1.184 337 N CB 0.763 39.252 38.487 0.004 0.000 1.554 337 N HN 0.619 nan 8.380 nan 0.000 0.589 338 K N 0.041 120.464 120.400 0.037 0.000 3.446 338 K HA 0.324 4.644 4.320 0.000 0.000 0.168 338 K C -0.820 175.628 176.600 -0.254 0.000 1.108 338 K CA -0.173 56.042 56.287 -0.120 0.000 0.738 338 K CB -0.474 31.968 32.500 -0.097 0.000 0.912 338 K HN 0.322 nan 8.250 nan 0.000 0.541 339 c N -0.260 118.146 118.600 -0.322 0.000 2.378 339 c HA 0.300 4.870 4.570 0.000 0.000 0.389 339 c C 0.301 174.417 174.090 0.042 0.000 1.394 339 c CA 0.082 56.300 56.329 -0.186 0.000 2.275 339 c CB -0.228 42.115 42.510 -0.278 0.000 2.567 339 c HN 0.852 nan 8.230 nan 0.000 0.556 340 H N -2.589 116.481 119.070 0.001 0.000 3.042 340 H HA 0.687 5.243 4.556 0.000 0.000 0.346 340 H C -0.221 175.237 175.328 0.216 0.000 1.294 340 H CA -0.005 56.168 56.048 0.208 0.000 1.141 340 H CB 0.881 30.869 29.762 0.377 0.000 1.872 340 H HN -0.076 nan 8.280 nan 0.000 0.541 341 A N 1.375 124.544 122.820 0.582 0.000 2.074 341 A HA 0.535 4.855 4.320 0.000 0.000 0.200 341 A C 1.054 178.832 177.584 0.323 0.000 1.335 341 A CA 0.489 52.804 52.037 0.463 0.000 0.922 341 A CB -0.126 19.048 19.000 0.291 0.000 0.972 341 A HN 0.982 nan 8.150 nan 0.000 0.475 342 G N -0.739 108.328 108.800 0.446 0.000 2.487 342 G HA2 0.510 4.471 3.960 0.000 0.000 0.314 342 G HA3 0.510 4.471 3.960 0.000 0.000 0.314 342 G C -1.034 173.902 174.900 0.060 0.000 1.267 342 G CA -0.125 45.084 45.100 0.181 0.000 0.937 342 G HN 0.338 nan 8.290 nan 0.000 0.481 343 H N 4.245 123.121 119.070 -0.323 0.000 2.380 343 H HA 0.191 4.747 4.556 0.000 0.000 0.231 343 H C 0.453 175.346 175.328 -0.726 0.000 1.415 343 H CA -0.405 55.077 56.048 -0.942 0.000 1.433 343 H CB 0.761 29.963 29.762 -0.933 0.000 1.544 343 H HN 0.394 nan 8.280 nan 0.000 0.503 344 L N 1.099 121.708 121.223 -1.023 0.000 2.418 344 L HA -0.003 4.337 4.340 0.000 0.000 0.218 344 L C 0.979 177.578 176.870 -0.451 0.000 1.125 344 L CA 0.366 54.928 54.840 -0.464 0.000 0.835 344 L CB -0.080 41.944 42.059 -0.059 0.000 0.953 344 L HN 0.328 nan 8.230 nan 0.000 0.454 345 N N 0.534 118.856 118.700 -0.630 0.000 2.268 345 N HA 0.096 4.837 4.740 0.000 0.000 0.204 345 N C 0.833 176.081 175.510 -0.437 0.000 1.124 345 N CA 0.136 52.997 53.050 -0.315 0.000 0.838 345 N CB 0.331 38.900 38.487 0.137 0.000 0.994 345 N HN 0.184 nan 8.380 nan 0.000 0.489 346 G N -0.348 108.026 108.800 -0.709 0.000 2.570 346 G HA2 0.266 4.226 3.960 0.000 0.000 0.276 346 G HA3 0.266 4.226 3.960 0.000 0.000 0.276 346 G C -0.143 174.663 174.900 -0.156 0.000 1.346 346 G CA -0.393 44.426 45.100 -0.468 0.000 1.034 346 G HN 0.007 nan 8.290 nan 0.000 0.512 347 V N 0.085 119.966 119.914 -0.054 0.000 2.508 347 V HA 0.059 4.179 4.120 0.000 0.000 0.281 347 V C -0.255 175.716 176.094 -0.205 0.000 1.041 347 V CA -0.339 61.872 62.300 -0.148 0.000 1.016 347 V CB 0.711 32.366 31.823 -0.282 0.000 0.984 347 V HN 0.483 nan 8.190 nan 0.000 0.478 348 Y N 5.955 126.102 120.300 -0.256 0.000 2.584 348 Y HA 0.279 4.829 4.550 0.000 0.000 0.351 348 Y C -0.263 175.499 175.900 -0.229 0.000 1.030 348 Y CA -0.168 57.841 58.100 -0.153 0.000 1.332 348 Y CB -0.068 38.345 38.460 -0.078 0.000 1.148 348 Y HN 0.570 nan 8.280 nan 0.000 0.528 349 Y N 4.151 124.286 120.300 -0.275 0.000 2.327 349 Y HA 0.220 4.770 4.550 0.000 0.000 0.336 349 Y C 0.290 176.047 175.900 -0.238 0.000 1.035 349 Y CA -0.590 57.370 58.100 -0.232 0.000 1.165 349 Y CB 0.928 39.178 38.460 -0.350 0.000 1.181 349 Y HN 0.490 nan 8.280 nan 0.000 0.494 350 Q N 1.760 121.563 119.800 0.005 0.000 2.304 350 Q HA 0.435 4.776 4.340 0.000 0.000 0.260 350 Q C 0.888 176.559 176.000 -0.550 0.000 0.965 350 Q CA 1.200 56.913 55.803 -0.150 0.000 0.898 350 Q CB 0.697 29.448 28.738 0.022 0.000 1.196 350 Q HN 0.937 nan 8.270 nan 0.000 0.402 351 G N 2.186 110.141 108.800 -1.408 0.000 2.490 351 G HA2 -0.193 3.767 3.960 0.000 0.000 0.214 351 G HA3 -0.193 3.767 3.960 0.000 0.000 0.214 351 G C 0.698 174.654 174.900 -1.572 0.000 1.151 351 G CA 0.266 44.597 45.100 -1.282 0.000 0.684 351 G HN 1.693 nan 8.290 nan 0.000 0.518 352 G N -1.405 106.736 108.800 -1.099 0.000 2.981 352 G HA2 0.190 4.150 3.960 0.000 0.000 0.199 352 G HA3 0.190 4.150 3.960 0.000 0.000 0.199 352 G C 0.833 175.462 174.900 -0.451 0.000 1.586 352 G CA 1.011 45.596 45.100 -0.859 0.000 1.162 352 G HN 2.291 nan 8.290 nan 0.000 0.538 353 T N 0.673 115.100 114.554 -0.211 0.000 2.752 353 T HA 0.590 4.940 4.350 0.000 0.000 0.295 353 T C -0.310 174.377 174.700 -0.022 0.000 0.923 353 T CA 0.403 62.491 62.100 -0.021 0.000 1.112 353 T CB 0.794 69.677 68.868 0.024 0.000 0.884 353 T HN 1.518 nan 8.240 nan 0.000 0.525 354 Y N 0.985 121.188 120.300 -0.162 0.000 2.477 354 Y HA 0.740 5.291 4.550 0.000 0.000 0.347 354 Y C -0.120 175.660 175.900 -0.200 0.000 0.981 354 Y CA -1.452 56.489 58.100 -0.264 0.000 1.033 354 Y CB 1.132 39.183 38.460 -0.680 0.000 1.245 354 Y HN 0.787 nan 8.280 nan 0.000 0.455 355 S N 2.096 117.645 115.700 -0.252 0.000 2.719 355 S HA 0.345 4.816 4.470 0.000 0.000 0.285 355 S C 0.818 175.083 174.600 -0.559 0.000 1.137 355 S CA -0.660 57.215 58.200 -0.542 0.000 1.012 355 S CB 1.614 64.575 63.200 -0.398 0.000 1.134 355 S HN 0.901 nan 8.310 nan 0.000 0.544 356 K N -0.189 119.682 120.400 -0.881 0.000 2.211 356 K HA 0.014 4.334 4.320 0.000 0.000 0.203 356 K C 2.047 178.535 176.600 -0.187 0.000 1.050 356 K CA 0.923 56.878 56.287 -0.554 0.000 0.945 356 K CB -0.720 31.436 32.500 -0.573 0.000 0.732 356 K HN 0.711 nan 8.250 nan 0.000 0.451 357 A N 0.267 122.974 122.820 -0.188 0.000 2.015 357 A HA -0.082 4.239 4.320 0.000 0.000 0.219 357 A C 1.999 179.577 177.584 -0.010 0.000 1.163 357 A CA 1.629 53.612 52.037 -0.090 0.000 0.646 357 A CB -0.262 18.679 19.000 -0.099 0.000 0.806 357 A HN 0.268 nan 8.150 nan 0.000 0.448 358 S N -0.238 115.478 115.700 0.026 0.000 2.428 358 S HA -0.018 4.452 4.470 0.000 0.000 0.230 358 S C 0.863 175.586 174.600 0.204 0.000 1.014 358 S CA 0.802 59.081 58.200 0.130 0.000 0.957 358 S CB -0.238 63.068 63.200 0.177 0.000 0.784 358 S HN 0.609 nan 8.310 nan 0.000 0.499 359 T N 3.923 118.600 114.554 0.206 0.000 2.851 359 T HA 0.158 4.508 4.350 0.000 0.000 0.298 359 T C -1.386 173.399 174.700 0.141 0.000 0.977 359 T CA -1.189 61.056 62.100 0.241 0.000 1.126 359 T CB 1.194 70.248 68.868 0.310 0.000 0.916 359 T HN 0.145 nan 8.240 nan 0.000 0.529 360 P HA -0.049 nan 4.420 nan 0.000 0.219 360 P C 0.863 178.211 177.300 0.080 0.000 1.150 360 P CA 1.037 64.188 63.100 0.086 0.000 0.814 360 P CB 0.402 32.148 31.700 0.077 0.000 0.787 361 N N -1.140 117.629 118.700 0.114 0.000 2.439 361 N HA 0.050 4.791 4.740 0.000 0.000 0.176 361 N C 1.239 176.742 175.510 -0.012 0.000 1.029 361 N CA 1.251 54.375 53.050 0.124 0.000 0.886 361 N CB 0.468 39.110 38.487 0.259 0.000 1.057 361 N HN 0.190 nan 8.380 nan 0.000 0.437 362 G N 0.260 109.035 108.800 -0.043 0.000 2.159 362 G HA2 -0.173 3.787 3.960 0.000 0.000 0.170 362 G HA3 -0.173 3.787 3.960 0.000 0.000 0.170 362 G C -0.772 173.917 174.900 -0.352 0.000 1.007 362 G CA -0.456 44.506 45.100 -0.230 0.000 0.672 362 G HN 0.289 nan 8.290 nan 0.000 0.507 363 Y N 1.831 122.229 120.300 0.164 0.000 2.361 363 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 363 Y C 0.276 176.211 175.900 0.059 0.000 0.965 363 Y CA -1.141 56.996 58.100 0.061 0.000 1.091 363 Y CB 1.217 39.637 38.460 -0.068 0.000 1.182 363 Y HN 0.252 nan 8.280 nan 0.000 0.450 364 D N 1.964 122.331 120.400 -0.055 0.000 2.658 364 D HA -0.136 4.504 4.640 0.000 0.000 0.230 364 D C 0.107 176.495 176.300 0.146 0.000 1.118 364 D CA 0.472 54.414 54.000 -0.097 0.000 0.848 364 D CB 0.674 41.079 40.800 -0.658 0.000 1.160 364 D HN 0.811 nan 8.370 nan 0.000 0.497 365 N N 1.215 120.097 118.700 0.302 0.000 2.082 365 N HA 0.102 4.842 4.740 0.000 0.000 0.228 365 N C 0.674 176.388 175.510 0.341 0.000 1.341 365 N CA -0.286 52.920 53.050 0.260 0.000 0.873 365 N CB 0.127 38.768 38.487 0.256 0.000 1.137 365 N HN 0.422 nan 8.380 nan 0.000 0.505 366 G N 0.825 109.810 108.800 0.308 0.000 2.621 366 G HA2 0.461 4.421 3.960 0.000 0.000 0.271 366 G HA3 0.461 4.421 3.960 0.000 0.000 0.271 366 G C -0.039 174.984 174.900 0.206 0.000 1.236 366 G CA -0.758 44.466 45.100 0.205 0.000 0.958 366 G HN 0.221 nan 8.290 nan 0.000 0.512 367 I N 1.180 121.798 120.570 0.081 0.000 2.453 367 I HA 0.123 4.294 4.170 0.000 0.000 0.300 367 I C 0.430 176.634 176.117 0.145 0.000 1.159 367 I CA 0.358 61.666 61.300 0.012 0.000 1.379 367 I CB -0.778 37.185 38.000 -0.062 0.000 1.460 367 I HN 0.285 nan 8.210 nan 0.000 0.601 368 I N 2.592 123.276 120.570 0.190 0.000 2.750 368 I HA 0.586 4.756 4.170 0.000 0.000 0.308 368 I C -0.990 175.349 176.117 0.369 0.000 1.016 368 I CA -0.623 60.843 61.300 0.275 0.000 1.098 368 I CB 2.499 40.644 38.000 0.240 0.000 1.279 368 I HN 0.552 nan 8.210 nan 0.000 0.454 369 W N 4.995 126.368 121.300 0.123 0.000 2.409 369 W HA 0.460 5.121 4.660 0.000 0.000 0.285 369 W C 0.130 176.655 176.519 0.011 0.000 1.030 369 W CA -0.493 56.907 57.345 0.092 0.000 1.330 369 W CB 2.134 31.671 29.460 0.128 0.000 1.236 369 W HN 0.915 nan 8.180 nan 0.000 0.341 370 A N 1.879 124.538 122.820 -0.269 0.000 2.032 370 A HA -0.255 4.066 4.320 0.000 0.000 0.221 370 A C 1.926 178.989 177.584 -0.869 0.000 1.165 370 A CA 2.800 54.443 52.037 -0.657 0.000 0.645 370 A CB -0.643 17.760 19.000 -0.995 0.000 0.807 370 A HN 0.567 nan 8.150 nan 0.000 0.453 371 T N -5.837 108.417 114.554 -0.500 0.000 3.055 371 T HA -0.100 4.250 4.350 0.000 0.000 0.265 371 T C 1.385 176.190 174.700 0.175 0.000 1.111 371 T CA 1.162 63.182 62.100 -0.133 0.000 1.118 371 T CB -0.184 68.656 68.868 -0.045 0.000 0.909 371 T HN 0.652 nan 8.240 nan 0.000 0.501 372 W N 1.493 122.834 121.300 0.068 0.000 2.850 372 W HA 0.461 5.121 4.660 0.000 0.000 0.260 372 W C 0.251 176.777 176.519 0.012 0.000 1.129 372 W CA 0.007 57.418 57.345 0.110 0.000 1.587 372 W CB 0.624 30.215 29.460 0.219 0.000 1.041 372 W HN -0.175 nan 8.180 nan 0.000 0.614 373 K N -0.012 120.373 120.400 -0.025 0.000 2.346 373 K HA 0.283 4.603 4.320 0.000 0.000 0.238 373 K C -0.216 176.296 176.600 -0.146 0.000 1.039 373 K CA -0.628 55.514 56.287 -0.243 0.000 0.861 373 K CB 0.910 33.263 32.500 -0.245 0.000 1.278 373 K HN -0.296 nan 8.250 nan 0.000 0.460 374 T N 0.076 114.552 114.554 -0.129 0.000 2.748 374 T HA 0.034 4.384 4.350 0.000 0.000 0.304 374 T C 1.438 176.129 174.700 -0.016 0.000 1.041 374 T CA 0.139 62.209 62.100 -0.051 0.000 1.033 374 T CB 0.552 69.426 68.868 0.010 0.000 0.995 374 T HN 0.536 nan 8.240 nan 0.000 0.536 375 R N 0.855 121.323 120.500 -0.053 0.000 2.120 375 R HA -0.051 4.289 4.340 0.000 0.000 0.234 375 R C 0.340 176.350 176.300 -0.484 0.000 1.123 375 R CA 1.329 57.284 56.100 -0.241 0.000 0.975 375 R CB -0.044 30.019 30.300 -0.395 0.000 0.866 375 R HN 0.745 nan 8.270 nan 0.000 0.446 376 W N -0.287 120.915 121.300 -0.163 0.000 2.385 376 W HA 0.222 4.882 4.660 0.000 0.000 0.393 376 W C -0.980 175.302 176.519 -0.395 0.000 0.720 376 W CA -0.722 56.290 57.345 -0.555 0.000 2.575 376 W CB 0.140 29.277 29.460 -0.538 0.000 1.693 376 W HN -0.017 nan 8.180 nan 0.000 0.767 377 Y N 0.838 121.106 120.300 -0.053 0.000 2.354 377 Y HA 0.481 5.031 4.550 0.000 0.000 0.330 377 Y C -0.296 175.782 175.900 0.298 0.000 1.011 377 Y CA -1.149 57.021 58.100 0.116 0.000 1.099 377 Y CB 1.558 40.044 38.460 0.045 0.000 1.179 377 Y HN -0.196 nan 8.280 nan 0.000 0.442 378 S N 6.599 122.298 115.700 -0.002 0.000 2.508 378 S HA 0.573 5.043 4.470 0.000 0.000 0.284 378 S C -0.372 174.199 174.600 -0.047 0.000 1.192 378 S CA -0.816 57.419 58.200 0.058 0.000 1.070 378 S CB 0.249 63.491 63.200 0.071 0.000 1.004 378 S HN 0.626 nan 8.310 nan 0.000 0.493 379 M N 4.170 123.800 119.600 0.051 0.000 2.242 379 M HA 0.250 4.730 4.480 0.000 0.000 0.344 379 M C 1.291 177.470 176.300 -0.202 0.000 1.140 379 M CA 0.070 55.397 55.300 0.044 0.000 1.160 379 M CB 0.646 33.300 32.600 0.090 0.000 1.491 379 M HN 0.795 nan 8.290 nan 0.000 0.459 380 K N 1.856 121.966 120.400 -0.484 0.000 2.044 380 K HA 0.029 4.349 4.320 0.000 0.000 0.204 380 K C -0.046 176.375 176.600 -0.299 0.000 1.049 380 K CA 1.201 56.970 56.287 -0.863 0.000 0.945 380 K CB 0.528 32.164 32.500 -1.440 0.000 0.724 380 K HN 0.507 nan 8.250 nan 0.000 0.440 381 K N 0.757 121.022 120.400 -0.225 0.000 2.378 381 K HA 0.271 4.592 4.320 0.000 0.000 0.252 381 K C -1.503 175.009 176.600 -0.146 0.000 0.931 381 K CA -0.552 55.644 56.287 -0.152 0.000 0.794 381 K CB 2.383 34.787 32.500 -0.161 0.000 1.181 381 K HN -0.088 nan 8.250 nan 0.000 0.425 382 T N 1.323 115.784 114.554 -0.155 0.000 2.921 382 T HA 0.404 4.754 4.350 0.000 0.000 0.297 382 T C -0.974 173.595 174.700 -0.219 0.000 1.013 382 T CA -0.687 61.301 62.100 -0.187 0.000 0.990 382 T CB 1.757 70.528 68.868 -0.162 0.000 1.023 382 T HN 0.437 nan 8.240 nan 0.000 0.447 383 T N 3.707 118.110 114.554 -0.252 0.000 2.928 383 T HA 0.534 4.884 4.350 0.000 0.000 0.296 383 T C -0.558 173.949 174.700 -0.321 0.000 1.000 383 T CA -0.675 61.257 62.100 -0.280 0.000 0.989 383 T CB 1.012 69.731 68.868 -0.249 0.000 1.005 383 T HN 0.467 nan 8.240 nan 0.000 0.442 384 M N 4.286 123.634 119.600 -0.420 0.000 2.078 384 M HA 0.448 4.928 4.480 0.000 0.000 0.320 384 M C -0.383 175.535 176.300 -0.637 0.000 0.969 384 M CA -0.738 54.224 55.300 -0.563 0.000 0.929 384 M CB 1.457 33.584 32.600 -0.787 0.000 1.504 384 M HN 0.512 nan 8.290 nan 0.000 0.419 385 K N 3.984 124.223 120.400 -0.269 0.000 2.469 385 K HA 0.887 5.207 4.320 0.000 0.000 0.254 385 K C -1.201 175.630 176.600 0.385 0.000 0.939 385 K CA -0.914 55.411 56.287 0.064 0.000 0.812 385 K CB 2.373 34.900 32.500 0.045 0.000 1.301 385 K HN 0.757 nan 8.250 nan 0.000 0.433 386 I N -0.562 120.330 120.570 0.536 0.000 2.646 386 I HA 0.691 4.861 4.170 0.000 0.000 0.299 386 I C -0.931 175.422 176.117 0.393 0.000 1.036 386 I CA -1.200 60.399 61.300 0.499 0.000 1.074 386 I CB 1.806 40.037 38.000 0.385 0.000 1.258 386 I HN 0.772 nan 8.210 nan 0.000 0.430 387 I N 4.347 125.009 120.570 0.153 0.000 2.827 387 I HA 0.515 4.685 4.170 0.000 0.000 0.298 387 I C -2.623 173.344 176.117 -0.249 0.000 1.235 387 I CA -2.333 58.819 61.300 -0.247 0.000 1.021 387 I CB 3.330 40.674 38.000 -1.094 0.000 1.259 387 I HN 0.415 nan 8.210 nan 0.000 0.427 388 P HA -0.038 nan 4.420 nan 0.000 0.264 388 P C 0.039 177.219 177.300 -0.199 0.000 1.183 388 P CA 0.252 63.018 63.100 -0.558 0.000 0.763 388 P CB 0.224 31.641 31.700 -0.471 0.000 0.807 389 F N 3.903 123.694 119.950 -0.266 0.000 2.604 389 F HA -0.095 4.432 4.527 0.000 0.000 0.298 389 F C 1.700 177.428 175.800 -0.119 0.000 1.131 389 F CA 0.887 58.803 58.000 -0.140 0.000 1.457 389 F CB -0.549 38.414 39.000 -0.061 0.000 1.095 389 F HN 0.304 nan 8.300 nan 0.000 0.574 390 N N 0.072 118.686 118.700 -0.144 0.000 2.515 390 N HA -0.139 4.601 4.740 0.000 0.000 0.185 390 N C 1.706 177.095 175.510 -0.202 0.000 1.109 390 N CA 0.429 53.360 53.050 -0.198 0.000 0.903 390 N CB -0.455 37.949 38.487 -0.139 0.000 0.969 390 N HN 0.155 nan 8.380 nan 0.000 0.450 391 R N 0.114 120.490 120.500 -0.205 0.000 2.161 391 R HA 0.255 4.595 4.340 0.000 0.000 0.213 391 R C 0.490 176.691 176.300 -0.166 0.000 1.055 391 R CA 0.422 56.404 56.100 -0.197 0.000 0.996 391 R CB -0.282 29.860 30.300 -0.265 0.000 0.901 391 R HN 0.143 nan 8.270 nan 0.000 0.456 392 L N 1.082 122.196 121.223 -0.182 0.000 3.035 392 L HA 0.291 4.631 4.340 0.000 0.000 0.232 392 L C -0.662 176.091 176.870 -0.196 0.000 1.341 392 L CA 0.229 54.984 54.840 -0.141 0.000 1.177 392 L CB 0.367 42.384 42.059 -0.070 0.000 1.555 392 L HN -0.038 nan 8.230 nan 0.000 0.473 393 T N -1.812 112.637 114.554 -0.176 0.000 2.903 393 T HA 0.737 5.087 4.350 0.000 0.000 0.299 393 T C 0.008 174.644 174.700 -0.107 0.000 1.093 393 T CA -0.825 61.177 62.100 -0.163 0.000 1.002 393 T CB 2.238 70.989 68.868 -0.196 0.000 1.127 393 T HN -0.064 nan 8.240 nan 0.000 0.488 394 I N 0.000 120.518 120.570 -0.086 0.000 2.984 394 I HA 0.000 4.170 4.170 0.000 0.000 0.288 394 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 394 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 394 I HN 0.000 nan 8.210 nan 0.000 0.494