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 2zvy_1_A DATA FIRST_RESID 99 DATA SEQUENCE EKQPNIDELK KRMEQSRLNK LRGDLDQLIE SDPKLRALRP HLKIDLVQEG DATA SEQUENCE LRIQIIDSQN RPMFKTGSAE VEPYMRDILR AIAPVLNGIP NRISLAGHTD DATA SEQUENCE DFPYANGEKG YSNWELSADR ANASRRELVA GGLDNGKVLR VVGMAATMRL DATA SEQUENCE SDRGPDDAIN RRISLLVLNK QAEQAILHHH HHH 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 99 E HA 0.000 nan 4.350 nan 0.000 0.291 99 E C 0.000 176.600 176.600 0.000 0.000 1.382 99 E CA 0.000 56.400 56.400 0.000 0.000 0.976 99 E CB 0.000 29.700 29.700 0.000 0.000 0.812 100 K N 1.603 122.003 120.400 0.000 0.000 2.558 100 K HA 0.096 4.417 4.320 0.002 0.000 0.191 100 K C 2.165 178.764 176.600 -0.000 0.000 1.085 100 K CA 1.794 58.081 56.287 -0.000 0.000 1.163 100 K CB -0.528 31.972 32.500 -0.000 0.000 1.559 100 K HN -0.034 nan 8.250 nan 0.000 0.466 101 Q N 1.024 120.824 119.800 -0.001 0.000 2.061 101 Q HA -0.044 4.298 4.340 0.002 0.000 0.204 101 Q C -1.204 174.795 176.000 -0.001 0.000 0.984 101 Q CA 2.436 58.238 55.803 -0.001 0.000 0.846 101 Q CB -1.212 27.525 28.738 -0.002 0.000 0.902 101 Q HN 0.408 nan 8.270 nan 0.000 0.421 102 P HA -0.176 nan 4.420 nan 0.000 0.215 102 P C 0.592 177.892 177.300 -0.000 0.000 1.157 102 P CA 1.890 64.989 63.100 -0.001 0.000 0.868 102 P CB -0.228 31.472 31.700 -0.000 0.000 0.788 103 N N -0.226 118.474 118.700 0.000 0.000 2.069 103 N HA -0.152 4.589 4.740 0.002 0.000 0.191 103 N C 1.871 177.381 175.510 0.001 0.000 1.031 103 N CA 0.997 54.047 53.050 0.001 0.000 0.852 103 N CB -0.929 37.558 38.487 0.001 0.000 1.018 103 N HN -0.093 nan 8.380 nan 0.000 0.423 104 I N 0.753 121.323 120.570 0.000 0.000 2.493 104 I HA -0.176 3.996 4.170 0.002 0.000 0.254 104 I C 1.148 177.265 176.117 0.000 0.000 1.160 104 I CA 1.398 62.698 61.300 0.000 0.000 1.445 104 I CB -0.955 37.045 38.000 0.000 0.000 1.086 104 I HN 0.234 nan 8.210 nan 0.000 0.433 105 D N 0.194 120.594 120.400 -0.000 0.000 2.117 105 D HA -0.237 4.405 4.640 0.002 0.000 0.198 105 D C 2.078 178.378 176.300 0.001 0.000 0.982 105 D CA 1.021 55.021 54.000 -0.000 0.000 0.828 105 D CB 0.212 41.011 40.800 -0.001 0.000 0.967 105 D HN 0.174 nan 8.370 nan 0.000 0.464 106 E N 0.086 120.286 120.200 0.001 0.000 2.110 106 E HA -0.112 4.239 4.350 0.002 0.000 0.193 106 E C 2.019 178.620 176.600 0.002 0.000 0.988 106 E CA 0.821 57.222 56.400 0.001 0.000 0.804 106 E CB -0.300 29.401 29.700 0.001 0.000 0.745 106 E HN 0.325 nan 8.360 nan 0.000 0.458 107 L N 0.297 121.521 121.223 0.002 0.000 1.989 107 L HA -0.230 4.111 4.340 0.002 0.000 0.211 107 L C 2.547 179.419 176.870 0.003 0.000 1.071 107 L CA 1.834 56.675 54.840 0.002 0.000 0.749 107 L CB -0.462 41.598 42.059 0.002 0.000 0.890 107 L HN 0.105 nan 8.230 nan 0.000 0.431 108 K N -0.057 120.344 120.400 0.002 0.000 2.097 108 K HA -0.228 4.093 4.320 0.002 0.000 0.206 108 K C 2.160 178.762 176.600 0.004 0.000 1.049 108 K CA 1.248 57.537 56.287 0.003 0.000 0.933 108 K CB -0.134 32.367 32.500 0.003 0.000 0.717 108 K HN 0.222 nan 8.250 nan 0.000 0.442 109 K N 1.487 121.889 120.400 0.003 0.000 2.026 109 K HA -0.160 4.161 4.320 0.002 0.000 0.208 109 K C 2.085 178.688 176.600 0.005 0.000 1.048 109 K CA 1.315 57.605 56.287 0.004 0.000 0.929 109 K CB 0.045 32.547 32.500 0.003 0.000 0.713 109 K HN 0.026 nan 8.250 nan 0.000 0.439 110 R N 0.001 120.503 120.500 0.004 0.000 2.081 110 R HA -0.057 4.284 4.340 0.002 0.000 0.235 110 R C 2.465 178.767 176.300 0.004 0.000 1.131 110 R CA 1.865 57.967 56.100 0.004 0.000 0.960 110 R CB -0.210 30.092 30.300 0.003 0.000 0.856 110 R HN 0.279 nan 8.270 nan 0.000 0.436 111 M N -0.151 119.452 119.600 0.004 0.000 2.159 111 M HA -0.175 4.307 4.480 0.002 0.000 0.263 111 M C 2.161 178.465 176.300 0.006 0.000 1.063 111 M CA 1.551 56.854 55.300 0.005 0.000 1.110 111 M CB -0.056 32.547 32.600 0.004 0.000 1.374 111 M HN 0.107 nan 8.290 nan 0.000 0.411 112 E N 0.169 120.372 120.200 0.006 0.000 2.072 112 E HA -0.211 4.140 4.350 0.002 0.000 0.191 112 E C 1.923 178.527 176.600 0.008 0.000 0.985 112 E CA 1.283 57.688 56.400 0.007 0.000 0.801 112 E CB 0.105 29.810 29.700 0.008 0.000 0.750 112 E HN 0.509 nan 8.360 nan 0.000 0.452 113 Q N -0.025 119.780 119.800 0.007 0.000 2.084 113 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 113 Q C 2.416 178.420 176.000 0.007 0.000 0.978 113 Q CA 1.831 57.638 55.803 0.007 0.000 0.844 113 Q CB -0.174 28.568 28.738 0.006 0.000 0.898 113 Q HN 0.350 nan 8.270 nan 0.000 0.426 114 S N 0.718 116.422 115.700 0.006 0.000 2.382 114 S HA -0.149 4.322 4.470 0.002 0.000 0.228 114 S C 1.876 176.480 174.600 0.006 0.000 1.027 114 S CA 0.797 59.001 58.200 0.006 0.000 0.991 114 S CB -0.211 62.992 63.200 0.005 0.000 0.823 114 S HN 0.270 nan 8.310 nan 0.000 0.469 115 R N 0.736 121.240 120.500 0.007 0.000 2.075 115 R HA 0.179 4.520 4.340 0.002 0.000 0.232 115 R C 2.386 178.691 176.300 0.009 0.000 1.126 115 R CA 1.421 57.526 56.100 0.008 0.000 0.963 115 R CB -0.592 29.713 30.300 0.008 0.000 0.858 115 R HN 0.422 nan 8.270 nan 0.000 0.435 116 L N 0.557 121.786 121.223 0.009 0.000 2.156 116 L HA -0.120 4.222 4.340 0.002 0.000 0.208 116 L C 2.105 178.981 176.870 0.010 0.000 1.095 116 L CA 0.850 55.696 54.840 0.010 0.000 0.770 116 L CB -0.380 41.686 42.059 0.011 0.000 0.914 116 L HN 0.198 nan 8.230 nan 0.000 0.439 117 N N 0.515 119.220 118.700 0.008 0.000 2.188 117 N HA -0.211 4.530 4.740 0.002 0.000 0.184 117 N C 1.827 177.342 175.510 0.007 0.000 1.018 117 N CA 1.244 54.298 53.050 0.007 0.000 0.858 117 N CB 0.043 38.534 38.487 0.006 0.000 0.989 117 N HN 0.114 nan 8.380 nan 0.000 0.426 118 K N -0.167 120.237 120.400 0.007 0.000 2.097 118 K HA -0.103 4.218 4.320 0.002 0.000 0.205 118 K C 1.844 178.449 176.600 0.008 0.000 1.050 118 K CA 0.826 57.117 56.287 0.007 0.000 0.938 118 K CB -0.241 32.263 32.500 0.006 0.000 0.718 118 K HN 0.208 nan 8.250 nan 0.000 0.442 119 L N 1.900 123.129 121.223 0.009 0.000 2.046 119 L HA -0.166 4.175 4.340 0.002 0.000 0.208 119 L C 2.405 179.282 176.870 0.011 0.000 1.077 119 L CA 1.622 56.468 54.840 0.010 0.000 0.747 119 L CB -0.651 41.414 42.059 0.012 0.000 0.896 119 L HN 0.122 nan 8.230 nan 0.000 0.432 120 R N 0.073 120.579 120.500 0.011 0.000 2.083 120 R HA -0.117 4.224 4.340 0.002 0.000 0.237 120 R C 2.126 178.431 176.300 0.009 0.000 1.137 120 R CA 1.661 57.768 56.100 0.011 0.000 0.951 120 R CB -1.185 29.121 30.300 0.010 0.000 0.851 120 R HN 0.540 nan 8.270 nan 0.000 0.434 121 G N 0.633 109.438 108.800 0.008 0.000 2.422 121 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 121 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 121 G C 1.039 175.943 174.900 0.007 0.000 1.146 121 G CA 0.808 45.913 45.100 0.007 0.000 0.769 121 G HN 0.338 nan 8.290 nan 0.000 0.547 122 D N 0.433 120.838 120.400 0.008 0.000 2.144 122 D HA -0.038 4.603 4.640 0.002 0.000 0.200 122 D C 2.627 178.932 176.300 0.009 0.000 0.978 122 D CA 0.416 54.420 54.000 0.008 0.000 0.833 122 D CB -0.176 40.629 40.800 0.008 0.000 0.961 122 D HN 0.296 nan 8.370 nan 0.000 0.470 123 L N 0.663 121.893 121.223 0.011 0.000 2.056 123 L HA -0.138 4.203 4.340 0.002 0.000 0.207 123 L C 1.993 178.870 176.870 0.013 0.000 1.078 123 L CA 0.943 55.791 54.840 0.013 0.000 0.749 123 L CB -0.221 41.848 42.059 0.015 0.000 0.901 123 L HN -0.108 nan 8.230 nan 0.000 0.433 124 D N -0.518 119.888 120.400 0.011 0.000 2.144 124 D HA -0.194 4.447 4.640 0.002 0.000 0.199 124 D C 2.304 178.609 176.300 0.008 0.000 0.984 124 D CA 0.952 54.958 54.000 0.009 0.000 0.834 124 D CB -0.053 40.751 40.800 0.007 0.000 0.955 124 D HN 0.194 nan 8.370 nan 0.000 0.465 125 Q N 0.110 119.914 119.800 0.007 0.000 2.119 125 Q HA -0.077 4.264 4.340 0.002 0.000 0.201 125 Q C 2.307 178.311 176.000 0.007 0.000 0.972 125 Q CA 0.374 56.180 55.803 0.006 0.000 0.847 125 Q CB -0.417 28.324 28.738 0.005 0.000 0.903 125 Q HN 0.293 nan 8.270 nan 0.000 0.433 126 L N 0.367 121.595 121.223 0.009 0.000 2.046 126 L HA -0.150 4.191 4.340 0.002 0.000 0.208 126 L C 2.107 178.984 176.870 0.011 0.000 1.077 126 L CA 1.463 56.309 54.840 0.009 0.000 0.747 126 L CB -0.397 41.669 42.059 0.011 0.000 0.896 126 L HN 0.146 nan 8.230 nan 0.000 0.432 127 I N -0.607 119.970 120.570 0.012 0.000 2.252 127 I HA -0.237 3.935 4.170 0.002 0.000 0.245 127 I C 2.479 178.602 176.117 0.010 0.000 1.102 127 I CA 1.332 62.640 61.300 0.014 0.000 1.385 127 I CB -0.337 37.673 38.000 0.017 0.000 1.064 127 I HN 0.357 nan 8.210 nan 0.000 0.414 128 E N 1.406 121.610 120.200 0.007 0.000 2.047 128 E HA -0.207 4.144 4.350 0.002 0.000 0.191 128 E C 2.157 178.759 176.600 0.003 0.000 0.987 128 E CA 2.064 58.466 56.400 0.004 0.000 0.799 128 E CB -0.242 29.459 29.700 0.002 0.000 0.752 128 E HN 0.449 nan 8.360 nan 0.000 0.449 129 S N -0.737 114.966 115.700 0.004 0.000 2.522 129 S HA -0.059 4.412 4.470 0.002 0.000 0.227 129 S C 0.627 175.229 174.600 0.004 0.000 0.986 129 S CA 0.475 58.677 58.200 0.004 0.000 0.929 129 S CB -0.066 63.136 63.200 0.004 0.000 0.769 129 S HN 0.238 nan 8.310 nan 0.000 0.529 130 D N 2.228 122.632 120.400 0.006 0.000 2.412 130 D HA 0.351 4.993 4.640 0.002 0.000 0.224 130 D C -2.043 174.261 176.300 0.007 0.000 1.093 130 D CA -2.351 51.653 54.000 0.007 0.000 0.850 130 D CB 1.866 42.671 40.800 0.009 0.000 1.046 130 D HN -0.051 nan 8.370 nan 0.000 0.507 131 P HA -0.170 nan 4.420 nan 0.000 0.216 131 P C 1.041 178.344 177.300 0.006 0.000 1.154 131 P CA 1.437 64.539 63.100 0.003 0.000 0.865 131 P CB 0.413 32.114 31.700 0.002 0.000 0.789 132 K N -0.938 119.468 120.400 0.009 0.000 2.103 132 K HA -0.010 4.311 4.320 0.002 0.000 0.204 132 K C 2.058 178.670 176.600 0.021 0.000 1.052 132 K CA 0.994 57.289 56.287 0.014 0.000 0.945 132 K CB -0.518 31.992 32.500 0.017 0.000 0.722 132 K HN 0.178 nan 8.250 nan 0.000 0.443 133 L N 0.309 121.544 121.223 0.021 0.000 2.109 133 L HA -0.088 4.253 4.340 0.002 0.000 0.207 133 L C 2.636 179.521 176.870 0.025 0.000 1.086 133 L CA 0.864 55.720 54.840 0.028 0.000 0.760 133 L CB -0.326 41.748 42.059 0.023 0.000 0.910 133 L HN 0.158 nan 8.230 nan 0.000 0.437 134 R N 0.661 121.169 120.500 0.014 0.000 2.096 134 R HA -0.159 4.183 4.340 0.002 0.000 0.235 134 R C 2.264 178.566 176.300 0.002 0.000 1.127 134 R CA 1.354 57.459 56.100 0.007 0.000 0.968 134 R CB -0.183 30.118 30.300 0.001 0.000 0.861 134 R HN 0.324 nan 8.270 nan 0.000 0.440 135 A N 0.379 123.201 122.820 0.003 0.000 2.070 135 A HA -0.059 4.262 4.320 0.002 0.000 0.220 135 A C 1.808 179.394 177.584 0.003 0.000 1.159 135 A CA 0.938 52.971 52.037 -0.007 0.000 0.656 135 A CB -0.167 18.828 19.000 -0.009 0.000 0.800 135 A HN 0.355 nan 8.150 nan 0.000 0.453 136 L N -1.739 119.507 121.223 0.038 0.000 2.607 136 L HA 0.180 4.522 4.340 0.002 0.000 0.228 136 L C 2.177 179.106 176.870 0.099 0.000 1.123 136 L CA 0.025 54.935 54.840 0.117 0.000 0.890 136 L CB -0.168 41.968 42.059 0.128 0.000 1.103 136 L HN 0.373 nan 8.230 nan 0.000 0.468 137 R N 1.571 122.087 120.500 0.027 0.000 2.139 137 R HA -0.138 4.203 4.340 0.002 0.000 0.243 137 R C -0.529 175.752 176.300 -0.032 0.000 1.145 137 R CA 1.480 57.585 56.100 0.008 0.000 0.976 137 R CB -0.802 29.494 30.300 -0.006 0.000 0.866 137 R HN 0.235 nan 8.270 nan 0.000 0.449 138 P HA -0.164 nan 4.420 nan 0.000 0.221 138 P C 0.187 177.349 177.300 -0.229 0.000 1.145 138 P CA 1.411 64.390 63.100 -0.201 0.000 0.795 138 P CB -0.105 31.416 31.700 -0.298 0.000 0.775 139 H N -0.968 118.096 119.070 -0.010 0.000 2.551 139 H HA 0.222 4.779 4.556 0.001 0.000 0.266 139 H C 0.931 176.268 175.328 0.014 0.000 0.964 139 H CA 0.241 56.292 56.048 0.005 0.000 1.180 139 H CB 0.184 29.956 29.762 0.016 0.000 1.408 139 H HN 0.196 nan 8.280 nan 0.000 0.563 140 L N 2.175 123.458 121.223 0.099 0.000 2.287 140 L HA 0.332 4.674 4.340 0.002 0.000 0.287 140 L C -0.188 176.703 176.870 0.036 0.000 1.022 140 L CA -0.659 54.222 54.840 0.069 0.000 0.814 140 L CB 1.197 43.291 42.059 0.060 0.000 1.217 140 L HN -0.242 nan 8.230 nan 0.000 0.420 141 K N 5.890 126.312 120.400 0.036 0.000 2.502 141 K HA 0.611 4.933 4.320 0.002 0.000 0.254 141 K C -0.881 175.732 176.600 0.022 0.000 0.947 141 K CA -0.284 56.015 56.287 0.021 0.000 0.834 141 K CB 2.593 35.102 32.500 0.015 0.000 1.112 141 K HN 0.499 nan 8.250 nan 0.000 0.427 142 I N 3.192 123.772 120.570 0.017 0.000 2.406 142 I HA 0.314 4.485 4.170 0.002 0.000 0.290 142 I C -0.440 175.684 176.117 0.013 0.000 0.999 142 I CA -0.605 60.706 61.300 0.018 0.000 1.124 142 I CB 1.872 39.883 38.000 0.017 0.000 1.289 142 I HN 0.574 nan 8.210 nan 0.000 0.441 143 D N 6.583 126.991 120.400 0.013 0.000 2.661 143 D HA 0.383 5.025 4.640 0.002 0.000 0.228 143 D C -1.148 175.159 176.300 0.012 0.000 1.210 143 D CA -0.611 53.395 54.000 0.010 0.000 0.826 143 D CB 1.848 42.653 40.800 0.007 0.000 1.542 143 D HN 0.290 nan 8.370 nan 0.000 0.447 144 L N 0.770 121.999 121.223 0.010 0.000 2.305 144 L HA 0.500 4.841 4.340 0.002 0.000 0.281 144 L C 0.497 177.373 176.870 0.010 0.000 1.085 144 L CA -0.796 54.051 54.840 0.011 0.000 0.813 144 L CB 1.333 43.398 42.059 0.009 0.000 1.157 144 L HN 0.403 nan 8.230 nan 0.000 0.436 145 V N 0.653 120.575 119.914 0.012 0.000 3.158 145 V HA 0.337 4.458 4.120 0.002 0.000 0.315 145 V C 0.702 176.803 176.094 0.012 0.000 1.148 145 V CA -0.695 61.613 62.300 0.012 0.000 1.042 145 V CB 1.659 33.491 31.823 0.016 0.000 1.101 145 V HN 0.849 nan 8.190 nan 0.000 0.448 146 Q N 0.067 119.874 119.800 0.012 0.000 2.135 146 Q HA -0.217 4.124 4.340 0.002 0.000 0.204 146 Q C 1.481 177.488 176.000 0.012 0.000 0.981 146 Q CA 2.687 58.496 55.803 0.011 0.000 0.856 146 Q CB -0.032 28.712 28.738 0.010 0.000 0.902 146 Q HN 0.915 nan 8.270 nan 0.000 0.425 147 E N -0.518 119.691 120.200 0.014 0.000 2.481 147 E HA 0.206 4.557 4.350 0.002 0.000 0.195 147 E C 0.443 177.053 176.600 0.017 0.000 1.047 147 E CA 0.622 57.032 56.400 0.016 0.000 0.867 147 E CB 0.901 30.612 29.700 0.017 0.000 0.858 147 E HN 0.552 nan 8.360 nan 0.000 0.513 148 G N -0.285 108.525 108.800 0.016 0.000 2.384 148 G HA2 0.007 3.969 3.960 0.002 0.000 0.113 148 G HA3 0.007 3.969 3.960 0.002 0.000 0.113 148 G C -1.813 173.097 174.900 0.017 0.000 1.224 148 G CA -0.559 44.551 45.100 0.016 0.000 1.126 148 G HN 0.066 nan 8.290 nan 0.000 0.461 149 L N 1.339 122.573 121.223 0.019 0.000 2.325 149 L HA 0.858 5.200 4.340 0.002 0.000 0.281 149 L C 0.248 177.132 176.870 0.023 0.000 1.004 149 L CA -0.686 54.166 54.840 0.019 0.000 0.823 149 L CB 1.588 43.657 42.059 0.018 0.000 1.236 149 L HN 0.739 nan 8.230 nan 0.000 0.415 150 R N 5.354 125.868 120.500 0.024 0.000 2.393 150 R HA 0.690 5.031 4.340 0.002 0.000 0.310 150 R C -1.433 174.885 176.300 0.031 0.000 0.968 150 R CA -0.515 55.603 56.100 0.030 0.000 0.867 150 R CB 0.895 31.214 30.300 0.031 0.000 1.124 150 R HN 0.757 nan 8.270 nan 0.000 0.450 151 I N 4.418 125.010 120.570 0.038 0.000 2.382 151 I HA 0.230 4.401 4.170 0.002 0.000 0.286 151 I C -0.412 175.736 176.117 0.052 0.000 1.002 151 I CA -0.509 60.815 61.300 0.040 0.000 1.135 151 I CB 1.931 39.954 38.000 0.038 0.000 1.288 151 I HN 0.496 nan 8.210 nan 0.000 0.448 152 Q N 6.686 126.517 119.800 0.051 0.000 2.282 152 Q HA 0.639 4.980 4.340 0.002 0.000 0.260 152 Q C -0.895 175.149 176.000 0.073 0.000 0.964 152 Q CA -0.647 55.194 55.803 0.064 0.000 0.880 152 Q CB 2.973 31.740 28.738 0.047 0.000 1.286 152 Q HN 0.572 nan 8.270 nan 0.000 0.445 153 I N 4.141 124.765 120.570 0.089 0.000 2.405 153 I HA 0.381 4.552 4.170 0.002 0.000 0.280 153 I C -0.555 175.631 176.117 0.116 0.000 1.027 153 I CA -0.390 60.969 61.300 0.098 0.000 1.161 153 I CB 0.735 38.781 38.000 0.077 0.000 1.300 153 I HN 0.419 nan 8.210 nan 0.000 0.463 154 I N 4.378 125.031 120.570 0.139 0.000 2.460 154 I HA 0.325 4.497 4.170 0.002 0.000 0.298 154 I C -0.075 176.176 176.117 0.224 0.000 0.989 154 I CA -0.776 60.610 61.300 0.144 0.000 1.173 154 I CB 1.470 39.530 38.000 0.100 0.000 1.338 154 I HN 0.398 nan 8.210 nan 0.000 0.456 155 D N 2.808 123.309 120.400 0.169 0.000 2.360 155 D HA 0.312 4.953 4.640 0.002 0.000 0.242 155 D C -0.133 176.298 176.300 0.218 0.000 1.184 155 D CA 0.307 54.414 54.000 0.179 0.000 0.930 155 D CB 0.972 41.843 40.800 0.118 0.000 1.161 155 D HN 0.591 nan 8.370 nan 0.000 0.447 156 S N 0.084 115.926 115.700 0.238 0.000 2.568 156 S HA 0.236 4.708 4.470 0.002 0.000 0.293 156 S C 0.649 175.309 174.600 0.100 0.000 1.089 156 S CA -0.794 57.494 58.200 0.147 0.000 0.945 156 S CB 2.110 65.404 63.200 0.157 0.000 1.077 156 S HN 0.229 nan 8.310 nan 0.000 0.485 157 Q N 1.367 121.198 119.800 0.051 0.000 2.135 157 Q HA -0.083 4.258 4.340 0.002 0.000 0.204 157 Q C 1.008 177.032 176.000 0.040 0.000 0.981 157 Q CA 1.614 57.439 55.803 0.038 0.000 0.856 157 Q CB -0.467 28.282 28.738 0.019 0.000 0.902 157 Q HN 0.720 nan 8.270 nan 0.000 0.425 158 N N 0.235 118.956 118.700 0.034 0.000 2.446 158 N HA -0.015 4.727 4.740 0.002 0.000 0.179 158 N C 0.048 175.574 175.510 0.028 0.000 1.054 158 N CA 0.403 53.468 53.050 0.024 0.000 0.905 158 N CB 0.396 38.885 38.487 0.004 0.000 0.973 158 N HN 0.095 nan 8.380 nan 0.000 0.448 159 R N 1.018 121.550 120.500 0.053 0.000 2.547 159 R HA 0.278 4.620 4.340 0.002 0.000 0.280 159 R C -2.666 173.684 176.300 0.083 0.000 1.630 159 R CA -1.191 54.915 56.100 0.011 0.000 1.470 159 R CB 2.124 32.338 30.300 -0.144 0.000 1.178 159 R HN 0.059 nan 8.270 nan 0.000 0.591 160 P HA 0.135 nan 4.420 nan 0.000 0.281 160 P C 0.478 177.850 177.300 0.120 0.000 1.249 160 P CA -0.446 62.727 63.100 0.121 0.000 0.810 160 P CB 1.090 32.852 31.700 0.103 0.000 1.008 161 M N 0.675 120.288 119.600 0.022 0.000 2.419 161 M HA 0.142 4.623 4.480 0.002 0.000 0.264 161 M C 0.192 176.162 176.300 -0.551 0.000 1.082 161 M CA 1.062 56.214 55.300 -0.247 0.000 1.119 161 M CB -0.956 31.504 32.600 -0.233 0.000 1.398 161 M HN 0.281 nan 8.290 nan 0.000 0.453 162 F N -0.126 119.788 119.950 -0.059 0.000 2.581 162 F HA 0.386 4.916 4.527 0.005 0.000 0.311 162 F C 0.318 176.093 175.800 -0.043 0.000 1.113 162 F CA -1.291 56.670 58.000 -0.064 0.000 0.935 162 F CB 1.315 40.286 39.000 -0.048 0.000 1.232 162 F HN -0.280 nan 8.300 nan 0.000 0.445 163 K N 0.899 121.376 120.400 0.128 0.000 2.319 163 K HA 0.235 4.557 4.320 0.002 0.000 0.265 163 K C -0.043 176.589 176.600 0.053 0.000 1.000 163 K CA -0.253 56.078 56.287 0.072 0.000 0.943 163 K CB 0.473 32.999 32.500 0.044 0.000 0.950 163 K HN 0.571 nan 8.250 nan 0.000 0.485 164 T N 1.615 116.177 114.554 0.014 0.000 2.800 164 T HA 0.027 4.378 4.350 0.002 0.000 0.283 164 T C 1.237 175.894 174.700 -0.072 0.000 0.999 164 T CA 1.359 63.431 62.100 -0.046 0.000 1.176 164 T CB -0.012 68.833 68.868 -0.038 0.000 0.973 164 T HN 0.874 nan 8.240 nan 0.000 0.519 165 G N 2.752 111.435 108.800 -0.195 0.000 2.184 165 G HA2 -0.266 3.695 3.960 0.002 0.000 0.264 165 G HA3 -0.266 3.695 3.960 0.002 0.000 0.264 165 G C 0.343 175.242 174.900 -0.001 0.000 0.975 165 G CA 0.316 45.314 45.100 -0.170 0.000 0.642 165 G HN 1.008 nan 8.290 nan 0.000 0.536 166 S N -0.499 115.202 115.700 0.001 0.000 2.549 166 S HA 0.768 5.239 4.470 0.002 0.000 0.297 166 S C 0.852 175.473 174.600 0.035 0.000 1.115 166 S CA 0.609 58.837 58.200 0.046 0.000 1.059 166 S CB 1.708 64.953 63.200 0.075 0.000 1.046 166 S HN 1.589 nan 8.310 nan 0.000 0.506 167 A N 2.810 125.654 122.820 0.040 0.000 2.500 167 A HA 0.346 4.667 4.320 0.002 0.000 0.267 167 A C 0.368 178.086 177.584 0.224 0.000 1.290 167 A CA -0.324 51.685 52.037 -0.047 0.000 0.928 167 A CB -0.260 18.725 19.000 -0.026 0.000 1.066 167 A HN 0.817 nan 8.150 nan 0.000 0.516 168 E N 1.288 121.667 120.200 0.299 0.000 2.167 168 E HA 0.399 4.750 4.350 0.002 0.000 0.284 168 E C -0.061 176.663 176.600 0.207 0.000 1.016 168 E CA -0.565 55.971 56.400 0.226 0.000 0.817 168 E CB 1.222 30.979 29.700 0.095 0.000 1.080 168 E HN 0.317 nan 8.360 nan 0.000 0.397 169 V N 2.320 122.240 119.914 0.009 0.000 2.740 169 V HA 0.185 4.307 4.120 0.002 0.000 0.303 169 V C 0.313 176.167 176.094 -0.399 0.000 1.054 169 V CA -0.459 61.567 62.300 -0.458 0.000 1.106 169 V CB 1.087 32.677 31.823 -0.388 0.000 0.957 169 V HN 0.653 nan 8.190 nan 0.000 0.486 170 E N 4.602 124.440 120.200 -0.603 0.000 2.371 170 E HA 0.270 4.621 4.350 0.002 0.000 0.257 170 E C -1.682 174.533 176.600 -0.643 0.000 1.134 170 E CA -2.073 53.948 56.400 -0.632 0.000 0.919 170 E CB 1.106 30.220 29.700 -0.977 0.000 1.025 170 E HN 0.533 nan 8.360 nan 0.000 0.438 171 P HA -0.186 nan 4.420 nan 0.000 0.215 171 P C 1.133 178.279 177.300 -0.256 0.000 1.157 171 P CA 1.759 64.693 63.100 -0.276 0.000 0.874 171 P CB -0.148 31.486 31.700 -0.110 0.000 0.790 172 Y N -2.574 117.661 120.300 -0.107 0.000 2.439 172 Y HA 0.017 4.567 4.550 0.001 0.000 0.292 172 Y C 2.254 178.072 175.900 -0.136 0.000 1.130 172 Y CA 0.408 58.445 58.100 -0.105 0.000 1.254 172 Y CB -1.467 36.931 38.460 -0.103 0.000 1.000 172 Y HN -0.119 nan 8.280 nan 0.000 0.554 173 M N 1.657 121.007 119.600 -0.416 0.000 2.156 173 M HA -0.044 4.437 4.480 0.002 0.000 0.264 173 M C 2.445 178.616 176.300 -0.214 0.000 1.067 173 M CA 1.554 56.665 55.300 -0.315 0.000 1.131 173 M CB -0.496 31.769 32.600 -0.559 0.000 1.368 173 M HN 0.277 nan 8.290 nan 0.000 0.416 174 R N -0.160 120.202 120.500 -0.231 0.000 2.091 174 R HA -0.187 4.154 4.340 0.002 0.000 0.238 174 R C 1.479 177.733 176.300 -0.076 0.000 1.136 174 R CA 2.196 58.214 56.100 -0.137 0.000 0.959 174 R CB -0.587 29.637 30.300 -0.128 0.000 0.856 174 R HN 0.373 nan 8.270 nan 0.000 0.437 175 D N 0.556 120.920 120.400 -0.060 0.000 2.123 175 D HA -0.161 4.481 4.640 0.002 0.000 0.196 175 D C 1.977 178.275 176.300 -0.005 0.000 0.992 175 D CA 1.403 55.393 54.000 -0.017 0.000 0.833 175 D CB -0.190 40.617 40.800 0.012 0.000 0.954 175 D HN 0.349 nan 8.370 nan 0.000 0.455 176 I N 0.450 121.019 120.570 -0.003 0.000 2.142 176 I HA -0.242 3.929 4.170 0.002 0.000 0.240 176 I C 2.439 178.557 176.117 0.001 0.000 1.078 176 I CA 0.751 62.057 61.300 0.010 0.000 1.343 176 I CB -0.198 37.813 38.000 0.017 0.000 1.046 176 I HN -0.030 nan 8.210 nan 0.000 0.405 177 L N 0.137 121.351 121.223 -0.015 0.000 2.046 177 L HA -0.202 4.139 4.340 0.002 0.000 0.208 177 L C 2.743 179.611 176.870 -0.003 0.000 1.077 177 L CA 1.459 56.295 54.840 -0.007 0.000 0.747 177 L CB -0.601 41.449 42.059 -0.016 0.000 0.896 177 L HN 0.175 nan 8.230 nan 0.000 0.432 178 R N -0.250 120.244 120.500 -0.009 0.000 2.148 178 R HA -0.068 4.273 4.340 0.002 0.000 0.227 178 R C 2.364 178.664 176.300 0.001 0.000 1.103 178 R CA 1.076 57.173 56.100 -0.005 0.000 0.983 178 R CB -0.357 29.937 30.300 -0.010 0.000 0.874 178 R HN 0.360 nan 8.270 nan 0.000 0.451 179 A N 1.948 124.770 122.820 0.003 0.000 1.897 179 A HA -0.102 4.219 4.320 0.002 0.000 0.215 179 A C 2.181 179.770 177.584 0.010 0.000 1.181 179 A CA 1.164 53.205 52.037 0.007 0.000 0.620 179 A CB -0.447 18.559 19.000 0.011 0.000 0.821 179 A HN 0.419 nan 8.150 nan 0.000 0.443 180 I N -3.125 117.452 120.570 0.011 0.000 2.761 180 I HA 0.111 4.282 4.170 0.002 0.000 0.261 180 I C 2.291 178.416 176.117 0.013 0.000 1.198 180 I CA 0.978 62.286 61.300 0.014 0.000 1.482 180 I CB -0.527 37.483 38.000 0.018 0.000 1.100 180 I HN 0.179 nan 8.210 nan 0.000 0.445 181 A N 3.258 126.085 122.820 0.011 0.000 1.869 181 A HA -0.154 4.167 4.320 0.002 0.000 0.218 181 A C 0.562 178.152 177.584 0.010 0.000 1.203 181 A CA 2.487 54.530 52.037 0.011 0.000 0.638 181 A CB -2.305 16.701 19.000 0.009 0.000 0.831 181 A HN 0.471 nan 8.150 nan 0.000 0.450 182 P HA -0.086 nan 4.420 nan 0.000 0.218 182 P C 1.535 178.840 177.300 0.009 0.000 1.149 182 P CA 1.565 64.670 63.100 0.008 0.000 0.817 182 P CB -0.238 31.466 31.700 0.007 0.000 0.785 183 V N 0.328 120.247 119.914 0.010 0.000 2.453 183 V HA -0.174 3.948 4.120 0.002 0.000 0.247 183 V C 2.772 178.873 176.094 0.011 0.000 1.048 183 V CA 1.306 63.612 62.300 0.010 0.000 1.049 183 V CB -1.178 30.651 31.823 0.011 0.000 0.672 183 V HN 0.015 nan 8.190 nan 0.000 0.457 184 L N 0.418 121.648 121.223 0.012 0.000 2.191 184 L HA -0.146 4.196 4.340 0.002 0.000 0.212 184 L C 2.150 179.028 176.870 0.012 0.000 1.103 184 L CA 1.090 55.939 54.840 0.014 0.000 0.769 184 L CB -0.643 41.425 42.059 0.015 0.000 0.908 184 L HN 0.404 nan 8.230 nan 0.000 0.438 185 N N 0.420 119.127 118.700 0.011 0.000 2.512 185 N HA -0.074 4.668 4.740 0.002 0.000 0.183 185 N C 1.859 177.375 175.510 0.010 0.000 1.073 185 N CA 1.011 54.067 53.050 0.010 0.000 0.911 185 N CB -0.201 38.291 38.487 0.009 0.000 0.964 185 N HN 0.330 nan 8.380 nan 0.000 0.447 186 G N 1.185 109.991 108.800 0.009 0.000 2.462 186 G HA2 -0.112 3.849 3.960 0.002 0.000 0.220 186 G HA3 -0.112 3.849 3.960 0.002 0.000 0.220 186 G C 0.843 175.749 174.900 0.009 0.000 1.121 186 G CA 0.618 45.724 45.100 0.009 0.000 0.758 186 G HN 0.439 nan 8.290 nan 0.000 0.559 187 I N -4.234 116.342 120.570 0.010 0.000 2.846 187 I HA 0.521 4.692 4.170 0.002 0.000 0.307 187 I C -2.350 173.773 176.117 0.011 0.000 1.053 187 I CA -2.862 58.444 61.300 0.010 0.000 1.050 187 I CB 2.218 40.224 38.000 0.011 0.000 1.239 187 I HN -0.263 nan 8.210 nan 0.000 0.439 188 P HA 0.032 nan 4.420 nan 0.000 0.229 188 P C -0.380 176.928 177.300 0.014 0.000 1.160 188 P CA 0.579 63.686 63.100 0.012 0.000 0.777 188 P CB -0.116 31.590 31.700 0.011 0.000 0.814 189 N N 0.857 119.565 118.700 0.014 0.000 2.294 189 N HA -0.027 4.714 4.740 0.002 0.000 0.248 189 N C 0.430 175.951 175.510 0.018 0.000 1.242 189 N CA 0.622 53.682 53.050 0.016 0.000 0.848 189 N CB 0.129 38.626 38.487 0.016 0.000 1.084 189 N HN 0.070 nan 8.380 nan 0.000 0.457 190 R N 1.299 121.811 120.500 0.020 0.000 2.546 190 R HA 0.580 4.921 4.340 0.002 0.000 0.266 190 R C -0.019 176.294 176.300 0.021 0.000 1.086 190 R CA -0.536 55.576 56.100 0.021 0.000 1.160 190 R CB 0.829 31.143 30.300 0.023 0.000 1.138 190 R HN 0.478 nan 8.270 nan 0.000 0.567 191 I N -0.759 119.823 120.570 0.021 0.000 2.934 191 I HA 0.265 4.436 4.170 0.002 0.000 0.306 191 I C -0.381 175.749 176.117 0.021 0.000 1.110 191 I CA -0.729 60.584 61.300 0.022 0.000 1.019 191 I CB 2.306 40.319 38.000 0.022 0.000 1.227 191 I HN 0.429 nan 8.210 nan 0.000 0.434 192 S N 4.006 119.720 115.700 0.023 0.000 2.513 192 S HA 0.769 5.240 4.470 0.002 0.000 0.299 192 S C -1.187 173.427 174.600 0.024 0.000 1.087 192 S CA -0.530 57.683 58.200 0.021 0.000 1.012 192 S CB 1.034 64.248 63.200 0.023 0.000 1.044 192 S HN 0.451 nan 8.310 nan 0.000 0.485 193 L N 3.291 124.525 121.223 0.018 0.000 2.341 193 L HA 0.831 5.172 4.340 0.002 0.000 0.278 193 L C -0.243 176.628 176.870 0.002 0.000 1.005 193 L CA -0.646 54.207 54.840 0.021 0.000 0.818 193 L CB 1.841 43.915 42.059 0.023 0.000 1.259 193 L HN 0.792 nan 8.230 nan 0.000 0.418 194 A N 2.117 124.934 122.820 -0.004 0.000 2.356 194 A HA 0.838 5.160 4.320 0.002 0.000 0.310 194 A C -0.242 177.259 177.584 -0.138 0.000 1.075 194 A CA -0.430 51.559 52.037 -0.081 0.000 0.746 194 A CB 1.604 20.556 19.000 -0.081 0.000 1.221 194 A HN 0.713 nan 8.150 nan 0.000 0.443 195 G N 1.269 109.936 108.800 -0.221 0.000 2.379 195 G HA2 0.594 4.555 3.960 0.002 0.000 0.327 195 G HA3 0.594 4.555 3.960 0.002 0.000 0.327 195 G C -0.830 173.834 174.900 -0.392 0.000 1.145 195 G CA -0.327 44.651 45.100 -0.204 0.000 0.905 195 G HN 0.715 nan 8.290 nan 0.000 0.466 196 H N 0.958 120.002 119.070 -0.044 0.000 2.589 196 H HA 0.541 5.096 4.556 -0.002 0.000 0.335 196 H C -0.657 174.624 175.328 -0.078 0.000 1.019 196 H CA -0.230 55.780 56.048 -0.063 0.000 1.213 196 H CB 2.208 31.953 29.762 -0.029 0.000 1.472 196 H HN 0.438 nan 8.280 nan 0.000 0.508 197 T N 2.220 116.753 114.554 -0.034 0.000 2.993 197 T HA 0.103 4.454 4.350 0.002 0.000 0.312 197 T C 0.106 174.759 174.700 -0.078 0.000 1.115 197 T CA -0.902 61.153 62.100 -0.075 0.000 1.027 197 T CB 1.919 70.703 68.868 -0.140 0.000 1.116 197 T HN 0.691 nan 8.240 nan 0.000 0.464 198 D N 0.433 120.797 120.400 -0.059 0.000 2.620 198 D HA 0.127 4.768 4.640 0.002 0.000 0.260 198 D C 0.154 176.419 176.300 -0.059 0.000 1.367 198 D CA -0.254 53.734 54.000 -0.020 0.000 0.805 198 D CB 0.130 40.944 40.800 0.024 0.000 1.096 198 D HN 0.269 nan 8.370 nan 0.000 0.488 199 D N 0.274 120.564 120.400 -0.185 0.000 2.116 199 D HA -0.069 4.572 4.640 0.002 0.000 0.193 199 D C 0.225 176.365 176.300 -0.266 0.000 0.998 199 D CA 1.155 54.964 54.000 -0.318 0.000 0.836 199 D CB -0.099 40.324 40.800 -0.630 0.000 0.951 199 D HN 0.241 nan 8.370 nan 0.000 0.449 200 F N -0.263 119.705 119.950 0.031 0.000 2.370 200 F HA 0.345 4.868 4.527 -0.007 0.000 0.319 200 F C -1.744 174.082 175.800 0.044 0.000 1.129 200 F CA -3.016 55.007 58.000 0.039 0.000 1.109 200 F CB -0.379 38.647 39.000 0.044 0.000 1.262 200 F HN -0.319 nan 8.300 nan 0.000 0.534 201 P HA -0.155 nan 4.420 nan 0.000 0.261 201 P C -0.826 176.581 177.300 0.179 0.000 1.173 201 P CA 0.283 63.492 63.100 0.181 0.000 0.760 201 P CB -0.088 31.695 31.700 0.138 0.000 0.783 202 Y N 4.383 124.711 120.300 0.047 0.000 2.804 202 Y HA 0.081 4.662 4.550 0.051 0.000 0.338 202 Y C 1.156 177.077 175.900 0.034 0.000 1.252 202 Y CA 0.609 58.723 58.100 0.023 0.000 1.576 202 Y CB -0.696 37.771 38.460 0.012 0.000 1.223 202 Y HN 0.716 nan 8.280 nan 0.000 0.536 203 A N 4.191 126.762 122.820 -0.415 0.000 2.640 203 A HA -0.283 4.038 4.320 0.002 0.000 0.300 203 A C -0.248 177.286 177.584 -0.082 0.000 1.499 203 A CA 1.173 53.029 52.037 -0.301 0.000 0.759 203 A CB -2.066 16.648 19.000 -0.477 0.000 1.048 203 A HN 0.764 nan 8.150 nan 0.000 0.450 204 N N -0.899 117.791 118.700 -0.017 0.000 2.265 204 N HA 0.537 5.278 4.740 0.002 0.000 0.300 204 N C 0.826 176.343 175.510 0.013 0.000 1.148 204 N CA 0.283 53.343 53.050 0.015 0.000 0.772 204 N CB 1.745 40.257 38.487 0.041 0.000 1.434 204 N HN 1.306 nan 8.380 nan 0.000 0.481 205 G N 1.040 109.844 108.800 0.006 0.000 2.379 205 G HA2 -0.306 3.655 3.960 0.002 0.000 0.297 205 G HA3 -0.306 3.655 3.960 0.002 0.000 0.297 205 G C 0.561 175.459 174.900 -0.003 0.000 1.004 205 G CA 0.447 45.542 45.100 -0.008 0.000 0.921 205 G HN 0.729 nan 8.290 nan 0.000 0.511 206 E N -0.399 119.814 120.200 0.022 0.000 2.516 206 E HA -0.076 4.276 4.350 0.002 0.000 0.199 206 E C 2.294 178.904 176.600 0.016 0.000 1.069 206 E CA 1.010 57.444 56.400 0.057 0.000 0.876 206 E CB -0.065 29.699 29.700 0.107 0.000 0.843 206 E HN 0.921 nan 8.360 nan 0.000 0.530 207 K N 0.144 120.543 120.400 -0.003 0.000 2.418 207 K HA 0.075 4.396 4.320 0.002 0.000 0.195 207 K C 0.991 177.583 176.600 -0.013 0.000 1.035 207 K CA 0.641 56.919 56.287 -0.015 0.000 1.003 207 K CB 0.477 32.968 32.500 -0.015 0.000 0.793 207 K HN -0.018 nan 8.250 nan 0.000 0.494 208 G N 0.332 109.127 108.800 -0.009 0.000 3.251 208 G HA2 0.190 4.151 3.960 0.002 0.000 0.248 208 G HA3 0.190 4.151 3.960 0.002 0.000 0.248 208 G C -1.648 173.263 174.900 0.019 0.000 1.320 208 G CA -0.946 44.157 45.100 0.004 0.000 0.982 208 G HN 0.179 nan 8.290 nan 0.000 0.575 209 Y N 1.761 122.005 120.300 -0.093 0.000 2.650 209 Y HA 0.361 4.913 4.550 0.004 0.000 0.331 209 Y C 0.980 176.760 175.900 -0.200 0.000 1.165 209 Y CA 0.496 58.538 58.100 -0.098 0.000 1.473 209 Y CB 0.272 38.667 38.460 -0.108 0.000 1.224 209 Y HN 0.634 nan 8.280 nan 0.000 0.533 210 S N 2.742 118.334 115.700 -0.179 0.000 3.132 210 S HA 0.350 4.821 4.470 0.002 0.000 0.322 210 S C 0.482 175.175 174.600 0.156 0.000 1.124 210 S CA -0.787 57.397 58.200 -0.027 0.000 0.906 210 S CB 0.863 64.099 63.200 0.059 0.000 1.349 210 S HN 0.603 nan 8.310 nan 0.000 0.686 211 N N -0.011 118.783 118.700 0.158 0.000 2.453 211 N HA 0.021 4.763 4.740 0.002 0.000 0.183 211 N C 0.998 176.387 175.510 -0.202 0.000 1.041 211 N CA 0.841 53.885 53.050 -0.011 0.000 0.900 211 N CB -0.467 37.924 38.487 -0.159 0.000 0.961 211 N HN 0.642 nan 8.380 nan 0.000 0.443 212 W N 1.569 122.814 121.300 -0.090 0.000 2.408 212 W HA -0.066 4.571 4.660 -0.038 0.000 0.311 212 W C 2.269 178.663 176.519 -0.208 0.000 1.190 212 W CA 0.340 57.604 57.345 -0.135 0.000 1.321 212 W CB -0.189 29.192 29.460 -0.132 0.000 1.143 212 W HN 0.014 nan 8.180 nan 0.000 0.501 213 E N 0.119 120.242 120.200 -0.128 0.000 2.051 213 E HA -0.205 4.146 4.350 0.002 0.000 0.192 213 E C 1.975 178.379 176.600 -0.327 0.000 0.991 213 E CA 1.140 57.297 56.400 -0.404 0.000 0.799 213 E CB -0.897 28.139 29.700 -1.107 0.000 0.748 213 E HN 0.056 nan 8.360 nan 0.000 0.449 214 L N 0.780 121.839 121.223 -0.274 0.000 2.046 214 L HA -0.193 4.148 4.340 0.002 0.000 0.208 214 L C 2.169 178.969 176.870 -0.117 0.000 1.077 214 L CA 2.205 57.043 54.840 -0.004 0.000 0.747 214 L CB -0.903 41.248 42.059 0.155 0.000 0.896 214 L HN 0.227 nan 8.230 nan 0.000 0.432 215 S N -0.709 114.911 115.700 -0.133 0.000 2.368 215 S HA -0.139 4.332 4.470 0.002 0.000 0.225 215 S C 2.118 176.642 174.600 -0.127 0.000 1.030 215 S CA 0.933 59.038 58.200 -0.158 0.000 0.999 215 S CB -1.013 62.078 63.200 -0.181 0.000 0.844 215 S HN 0.488 nan 8.310 nan 0.000 0.459 216 A N 2.184 124.959 122.820 -0.074 0.000 1.898 216 A HA -0.054 4.267 4.320 0.002 0.000 0.216 216 A C 1.935 179.487 177.584 -0.054 0.000 1.181 216 A CA 1.571 53.580 52.037 -0.046 0.000 0.620 216 A CB -0.862 18.131 19.000 -0.013 0.000 0.819 216 A HN 0.489 nan 8.150 nan 0.000 0.442 217 D N -0.462 119.903 120.400 -0.058 0.000 2.178 217 D HA -0.095 4.546 4.640 0.002 0.000 0.201 217 D C 2.148 178.382 176.300 -0.110 0.000 0.980 217 D CA 0.958 54.937 54.000 -0.035 0.000 0.842 217 D CB -0.273 40.552 40.800 0.041 0.000 0.948 217 D HN 0.435 nan 8.370 nan 0.000 0.472 218 R N 0.353 120.702 120.500 -0.251 0.000 2.090 218 R HA 0.083 4.424 4.340 0.002 0.000 0.228 218 R C 2.212 178.441 176.300 -0.117 0.000 1.110 218 R CA 0.966 56.780 56.100 -0.477 0.000 0.973 218 R CB -0.101 29.689 30.300 -0.851 0.000 0.869 218 R HN 0.076 nan 8.270 nan 0.000 0.440 219 A N 1.425 124.200 122.820 -0.075 0.000 1.898 219 A HA -0.156 4.165 4.320 0.002 0.000 0.216 219 A C 1.763 179.362 177.584 0.026 0.000 1.181 219 A CA 1.340 53.375 52.037 -0.003 0.000 0.620 219 A CB -0.368 18.616 19.000 -0.027 0.000 0.819 219 A HN 0.218 nan 8.150 nan 0.000 0.442 220 N N 0.171 118.878 118.700 0.011 0.000 2.270 220 N HA -0.040 4.701 4.740 0.002 0.000 0.181 220 N C 1.863 177.406 175.510 0.055 0.000 1.016 220 N CA 1.271 54.337 53.050 0.027 0.000 0.870 220 N CB -0.380 38.117 38.487 0.016 0.000 0.979 220 N HN 0.456 nan 8.380 nan 0.000 0.431 221 A N 0.403 123.273 122.820 0.083 0.000 1.930 221 A HA -0.054 4.267 4.320 0.002 0.000 0.217 221 A C 2.459 180.135 177.584 0.154 0.000 1.175 221 A CA 1.486 53.609 52.037 0.144 0.000 0.627 221 A CB -0.490 18.668 19.000 0.263 0.000 0.815 221 A HN 0.231 nan 8.150 nan 0.000 0.443 222 S N -0.844 114.966 115.700 0.184 0.000 2.383 222 S HA -0.127 4.344 4.470 0.002 0.000 0.227 222 S C 2.063 176.706 174.600 0.071 0.000 1.026 222 S CA 1.120 59.401 58.200 0.135 0.000 0.981 222 S CB -0.324 62.971 63.200 0.157 0.000 0.818 222 S HN 0.658 nan 8.310 nan 0.000 0.472 223 R N 1.429 121.965 120.500 0.061 0.000 2.083 223 R HA -0.053 4.288 4.340 0.002 0.000 0.237 223 R C 2.339 178.658 176.300 0.032 0.000 1.137 223 R CA 1.298 57.421 56.100 0.039 0.000 0.951 223 R CB -0.150 30.168 30.300 0.030 0.000 0.851 223 R HN 0.305 nan 8.270 nan 0.000 0.434 224 R N -0.016 120.506 120.500 0.036 0.000 2.120 224 R HA -0.101 4.240 4.340 0.002 0.000 0.234 224 R C 2.103 178.415 176.300 0.020 0.000 1.123 224 R CA 1.215 57.331 56.100 0.027 0.000 0.975 224 R CB -0.108 30.211 30.300 0.031 0.000 0.866 224 R HN 0.281 nan 8.270 nan 0.000 0.446 225 E N 0.900 121.112 120.200 0.021 0.000 2.107 225 E HA -0.105 4.247 4.350 0.002 0.000 0.191 225 E C 2.151 178.754 176.600 0.005 0.000 0.982 225 E CA 0.818 57.221 56.400 0.005 0.000 0.809 225 E CB -0.157 29.537 29.700 -0.010 0.000 0.756 225 E HN 0.331 nan 8.360 nan 0.000 0.459 226 L N 0.355 121.585 121.223 0.013 0.000 2.046 226 L HA -0.167 4.174 4.340 0.002 0.000 0.208 226 L C 2.494 179.371 176.870 0.010 0.000 1.077 226 L CA 0.807 55.655 54.840 0.013 0.000 0.747 226 L CB -0.482 41.588 42.059 0.018 0.000 0.896 226 L HN -0.007 nan 8.230 nan 0.000 0.432 227 V N -0.047 119.874 119.914 0.012 0.000 2.358 227 V HA -0.253 3.868 4.120 0.002 0.000 0.246 227 V C 2.710 178.808 176.094 0.007 0.000 1.047 227 V CA 1.716 64.022 62.300 0.010 0.000 1.035 227 V CB -0.831 30.999 31.823 0.011 0.000 0.658 227 V HN 0.478 nan 8.190 nan 0.000 0.452 228 A N 0.501 123.324 122.820 0.005 0.000 2.019 228 A HA -0.046 4.275 4.320 0.002 0.000 0.219 228 A C 2.247 179.832 177.584 0.001 0.000 1.164 228 A CA 1.667 53.705 52.037 0.002 0.000 0.644 228 A CB -0.860 18.139 19.000 -0.000 0.000 0.805 228 A HN 0.556 nan 8.150 nan 0.000 0.449 229 G N -2.103 106.698 108.800 0.001 0.000 2.920 229 G HA2 0.358 4.319 3.960 0.002 0.000 0.208 229 G HA3 0.358 4.319 3.960 0.002 0.000 0.208 229 G C 1.040 175.942 174.900 0.004 0.000 1.159 229 G CA 0.572 45.672 45.100 0.001 0.000 0.784 229 G HN 1.636 nan 8.290 nan 0.000 0.535 230 G N -0.990 107.813 108.800 0.005 0.000 2.168 230 G HA2 -0.176 3.785 3.960 0.002 0.000 0.197 230 G HA3 -0.176 3.785 3.960 0.002 0.000 0.197 230 G C 0.243 175.147 174.900 0.007 0.000 0.997 230 G CA -0.048 45.056 45.100 0.005 0.000 0.658 230 G HN 0.628 nan 8.290 nan 0.000 0.513 231 L N 2.585 123.812 121.223 0.008 0.000 2.540 231 L HA 0.364 4.705 4.340 0.002 0.000 0.276 231 L C 0.327 177.203 176.870 0.009 0.000 1.212 231 L CA -0.369 54.476 54.840 0.010 0.000 0.893 231 L CB 0.268 42.334 42.059 0.012 0.000 1.138 231 L HN 0.201 nan 8.230 nan 0.000 0.491 232 D N 3.638 124.043 120.400 0.009 0.000 2.478 232 D HA -0.052 4.589 4.640 0.002 0.000 0.234 232 D C -0.064 176.241 176.300 0.009 0.000 1.154 232 D CA 0.409 54.415 54.000 0.009 0.000 0.874 232 D CB 0.243 41.049 40.800 0.009 0.000 1.198 232 D HN 0.615 nan 8.370 nan 0.000 0.455 233 N N -0.042 118.663 118.700 0.008 0.000 2.492 233 N HA 0.344 5.085 4.740 0.002 0.000 0.262 233 N C 1.304 176.820 175.510 0.009 0.000 1.202 233 N CA 0.387 53.442 53.050 0.008 0.000 0.926 233 N CB 0.760 39.252 38.487 0.007 0.000 1.078 233 N HN 0.582 nan 8.380 nan 0.000 0.454 234 G N 0.458 109.263 108.800 0.009 0.000 2.176 234 G HA2 -0.314 3.647 3.960 0.002 0.000 0.253 234 G HA3 -0.314 3.647 3.960 0.002 0.000 0.253 234 G C 1.188 176.095 174.900 0.012 0.000 0.979 234 G CA 0.022 45.128 45.100 0.010 0.000 0.641 234 G HN 0.482 nan 8.290 nan 0.000 0.530 235 K N -0.002 120.405 120.400 0.012 0.000 2.097 235 K HA 0.115 4.437 4.320 0.002 0.000 0.205 235 K C 1.458 178.066 176.600 0.014 0.000 1.050 235 K CA 0.960 57.255 56.287 0.013 0.000 0.938 235 K CB -0.202 32.306 32.500 0.013 0.000 0.718 235 K HN 0.406 nan 8.250 nan 0.000 0.442 236 V N 2.526 122.447 119.914 0.012 0.000 2.555 236 V HA -0.033 4.088 4.120 0.002 0.000 0.286 236 V C 1.201 177.299 176.094 0.007 0.000 1.044 236 V CA 0.074 62.380 62.300 0.010 0.000 1.026 236 V CB 1.284 33.112 31.823 0.008 0.000 0.981 236 V HN 0.138 nan 8.190 nan 0.000 0.480 237 L N 4.473 125.700 121.223 0.007 0.000 2.717 237 L HA 0.498 4.839 4.340 0.002 0.000 0.239 237 L C 0.602 177.463 176.870 -0.015 0.000 1.086 237 L CA 0.860 55.702 54.840 0.002 0.000 0.897 237 L CB 0.078 42.148 42.059 0.017 0.000 1.214 237 L HN 0.710 nan 8.230 nan 0.000 0.508 238 R N -0.217 120.277 120.500 -0.009 0.000 2.604 238 R HA 0.585 4.927 4.340 0.002 0.000 0.261 238 R C -2.007 174.288 176.300 -0.008 0.000 1.080 238 R CA -0.336 55.754 56.100 -0.018 0.000 0.917 238 R CB 1.755 32.053 30.300 -0.003 0.000 1.252 238 R HN -0.121 nan 8.270 nan 0.000 0.456 239 V N 0.525 120.431 119.914 -0.013 0.000 2.656 239 V HA 0.860 4.981 4.120 0.002 0.000 0.307 239 V C -0.986 175.103 176.094 -0.008 0.000 1.051 239 V CA -0.628 61.666 62.300 -0.009 0.000 0.893 239 V CB 1.899 33.717 31.823 -0.009 0.000 0.999 239 V HN 0.438 nan 8.190 nan 0.000 0.426 240 V N 2.900 122.806 119.914 -0.013 0.000 2.709 240 V HA 0.866 4.987 4.120 0.002 0.000 0.308 240 V C 0.610 176.687 176.094 -0.028 0.000 1.062 240 V CA -0.001 62.295 62.300 -0.008 0.000 0.901 240 V CB 2.045 33.863 31.823 -0.008 0.000 1.003 240 V HN 1.279 nan 8.190 nan 0.000 0.425 241 G N 3.252 112.070 108.800 0.029 0.000 2.384 241 G HA2 0.551 4.512 3.960 0.002 0.000 0.316 241 G HA3 0.551 4.512 3.960 0.002 0.000 0.316 241 G C 0.131 175.098 174.900 0.112 0.000 1.160 241 G CA -0.445 44.679 45.100 0.040 0.000 0.936 241 G HN 0.491 nan 8.290 nan 0.000 0.455 242 M N 1.885 121.410 119.600 -0.126 0.000 2.333 242 M HA 0.318 4.799 4.480 0.002 0.000 0.257 242 M C 1.601 177.603 176.300 -0.496 0.000 1.078 242 M CA 0.080 55.286 55.300 -0.157 0.000 1.005 242 M CB -0.724 31.731 32.600 -0.241 0.000 1.444 242 M HN 0.883 nan 8.290 nan 0.000 0.496 243 A N 1.460 123.904 122.820 -0.627 0.000 5.584 243 A HA -0.240 4.081 4.320 0.002 0.000 0.303 243 A C 1.081 178.417 177.584 -0.414 0.000 1.923 243 A CA 1.579 53.130 52.037 -0.810 0.000 0.717 243 A CB -1.765 16.082 19.000 -1.921 0.000 1.281 243 A HN 0.743 nan 8.150 nan 0.000 0.379 244 A N -1.021 121.580 122.820 -0.365 0.000 2.545 244 A HA 0.497 4.819 4.320 0.002 0.000 0.277 244 A C 1.488 179.104 177.584 0.053 0.000 1.301 244 A CA 1.446 53.452 52.037 -0.051 0.000 0.935 244 A CB -0.981 18.089 19.000 0.116 0.000 1.093 244 A HN 2.134 nan 8.150 nan 0.000 0.519 245 T N -2.669 111.848 114.554 -0.060 0.000 3.035 245 T HA 0.029 4.380 4.350 0.002 0.000 0.268 245 T C 1.042 175.801 174.700 0.098 0.000 1.109 245 T CA 0.894 63.024 62.100 0.050 0.000 1.119 245 T CB -0.342 68.556 68.868 0.050 0.000 0.900 245 T HN 0.299 nan 8.240 nan 0.000 0.503 246 M N 2.056 121.720 119.600 0.107 0.000 2.869 246 M HA 0.373 4.854 4.480 0.002 0.000 0.353 246 M C -0.180 176.112 176.300 -0.012 0.000 1.224 246 M CA -0.595 54.743 55.300 0.062 0.000 0.917 246 M CB 0.336 32.989 32.600 0.088 0.000 1.322 246 M HN 0.260 nan 8.290 nan 0.000 0.516 247 R N 0.504 121.013 120.500 0.015 0.000 2.734 247 R HA 0.212 4.553 4.340 0.002 0.000 0.266 247 R C 0.230 176.501 176.300 -0.049 0.000 1.044 247 R CA 0.303 56.390 56.100 -0.022 0.000 1.128 247 R CB 0.300 30.585 30.300 -0.024 0.000 1.010 247 R HN 0.420 nan 8.270 nan 0.000 0.461 248 L N 0.034 121.221 121.223 -0.060 0.000 2.664 248 L HA 0.284 4.626 4.340 0.002 0.000 0.233 248 L C 0.368 177.209 176.870 -0.049 0.000 1.113 248 L CA -0.019 54.787 54.840 -0.056 0.000 0.896 248 L CB 0.332 42.354 42.059 -0.062 0.000 1.163 248 L HN 0.829 nan 8.230 nan 0.000 0.497 249 S N -1.119 114.548 115.700 -0.054 0.000 2.550 249 S HA 0.350 4.821 4.470 0.002 0.000 0.270 249 S C -1.388 173.168 174.600 -0.074 0.000 1.145 249 S CA -0.833 57.334 58.200 -0.054 0.000 0.852 249 S CB 1.740 64.915 63.200 -0.042 0.000 1.119 249 S HN -0.014 nan 8.310 nan 0.000 0.465 250 D N 1.908 122.262 120.400 -0.077 0.000 2.358 250 D HA 0.253 4.894 4.640 0.002 0.000 0.244 250 D C 0.289 176.543 176.300 -0.076 0.000 1.163 250 D CA -0.178 53.762 54.000 -0.100 0.000 0.945 250 D CB 0.499 41.246 40.800 -0.088 0.000 1.152 250 D HN 0.482 nan 8.370 nan 0.000 0.451 251 R N 0.032 120.485 120.500 -0.079 0.000 2.640 251 R HA 0.401 4.743 4.340 0.002 0.000 0.270 251 R C 0.634 176.913 176.300 -0.035 0.000 1.024 251 R CA 0.232 56.303 56.100 -0.049 0.000 1.085 251 R CB 0.371 30.647 30.300 -0.039 0.000 0.963 251 R HN 0.620 nan 8.270 nan 0.000 0.426 252 G N 2.168 110.953 108.800 -0.024 0.000 2.327 252 G HA2 0.032 3.993 3.960 0.002 0.000 0.291 252 G HA3 0.032 3.993 3.960 0.002 0.000 0.291 252 G C -2.596 172.296 174.900 -0.014 0.000 1.290 252 G CA -0.986 44.103 45.100 -0.018 0.000 0.857 252 G HN 0.301 nan 8.290 nan 0.000 0.520 253 P HA 0.083 nan 4.420 nan 0.000 0.221 253 P C 0.433 177.727 177.300 -0.010 0.000 1.145 253 P CA 1.317 64.411 63.100 -0.009 0.000 0.795 253 P CB 0.195 31.889 31.700 -0.010 0.000 0.775 254 D N -1.320 119.072 120.400 -0.014 0.000 2.462 254 D HA -0.016 4.625 4.640 0.002 0.000 0.221 254 D C 0.474 176.766 176.300 -0.014 0.000 1.173 254 D CA 0.259 54.251 54.000 -0.014 0.000 0.831 254 D CB -0.043 40.746 40.800 -0.018 0.000 1.001 254 D HN 0.339 nan 8.370 nan 0.000 0.499 255 D N 0.402 120.794 120.400 -0.014 0.000 2.349 255 D HA -0.003 4.638 4.640 0.002 0.000 0.224 255 D C 1.760 178.057 176.300 -0.004 0.000 1.029 255 D CA 0.028 54.018 54.000 -0.016 0.000 0.879 255 D CB -0.070 40.716 40.800 -0.022 0.000 0.906 255 D HN 0.013 nan 8.370 nan 0.000 0.528 256 A N 1.367 124.191 122.820 0.007 0.000 2.024 256 A HA -0.122 4.199 4.320 0.002 0.000 0.220 256 A C 2.254 179.856 177.584 0.030 0.000 1.164 256 A CA 1.306 53.358 52.037 0.026 0.000 0.643 256 A CB -1.046 17.978 19.000 0.040 0.000 0.806 256 A HN 0.573 nan 8.150 nan 0.000 0.451 257 I N -3.068 117.510 120.570 0.014 0.000 2.850 257 I HA -0.153 4.018 4.170 0.002 0.000 0.266 257 I C 1.174 177.288 176.117 -0.004 0.000 1.257 257 I CA 1.414 62.718 61.300 0.007 0.000 1.465 257 I CB -0.552 37.440 38.000 -0.013 0.000 1.091 257 I HN 0.049 nan 8.210 nan 0.000 0.467 258 N N 1.803 120.501 118.700 -0.003 0.000 2.494 258 N HA 0.019 4.761 4.740 0.002 0.000 0.182 258 N C 0.221 175.748 175.510 0.029 0.000 1.076 258 N CA 0.619 53.667 53.050 -0.004 0.000 0.908 258 N CB -0.077 38.405 38.487 -0.008 0.000 0.967 258 N HN 0.499 nan 8.380 nan 0.000 0.449 259 R N 1.216 121.741 120.500 0.042 0.000 2.239 259 R HA 0.354 4.695 4.340 0.002 0.000 0.332 259 R C -0.121 176.242 176.300 0.105 0.000 0.988 259 R CA -0.378 55.763 56.100 0.068 0.000 0.859 259 R CB 0.961 31.295 30.300 0.058 0.000 1.148 259 R HN 0.193 nan 8.270 nan 0.000 0.482 260 R N 1.619 122.202 120.500 0.139 0.000 2.692 260 R HA 0.458 4.799 4.340 0.002 0.000 0.269 260 R C -1.290 175.131 176.300 0.201 0.000 1.030 260 R CA -0.996 55.198 56.100 0.156 0.000 0.882 260 R CB 1.041 31.404 30.300 0.106 0.000 1.250 260 R HN 0.163 nan 8.270 nan 0.000 0.465 261 I N 1.402 122.081 120.570 0.182 0.000 2.378 261 I HA 0.331 4.502 4.170 0.002 0.000 0.291 261 I C -0.246 175.960 176.117 0.148 0.000 0.992 261 I CA -0.510 60.889 61.300 0.165 0.000 1.154 261 I CB 1.637 39.742 38.000 0.174 0.000 1.315 261 I HN 0.730 nan 8.210 nan 0.000 0.448 262 S N 7.274 123.063 115.700 0.149 0.000 2.449 262 S HA 0.628 5.099 4.470 0.002 0.000 0.310 262 S C -0.855 173.796 174.600 0.084 0.000 1.096 262 S CA -0.566 57.709 58.200 0.126 0.000 1.095 262 S CB 0.852 64.159 63.200 0.178 0.000 1.007 262 S HN 0.556 nan 8.310 nan 0.000 0.474 263 L N 5.965 127.228 121.223 0.068 0.000 2.298 263 L HA 0.663 5.004 4.340 0.002 0.000 0.284 263 L C -1.308 175.589 176.870 0.045 0.000 1.013 263 L CA -0.900 53.971 54.840 0.051 0.000 0.824 263 L CB 1.207 43.294 42.059 0.046 0.000 1.221 263 L HN 0.682 nan 8.230 nan 0.000 0.418 264 L N 6.578 127.825 121.223 0.041 0.000 2.276 264 L HA 0.429 4.771 4.340 0.002 0.000 0.286 264 L C -0.819 176.068 176.870 0.029 0.000 1.024 264 L CA -0.212 54.650 54.840 0.036 0.000 0.826 264 L CB 1.607 43.688 42.059 0.037 0.000 1.211 264 L HN 0.320 nan 8.230 nan 0.000 0.422 265 V N 6.892 126.822 119.914 0.027 0.000 2.372 265 V HA 0.213 4.335 4.120 0.002 0.000 0.261 265 V C 0.454 176.561 176.094 0.022 0.000 1.055 265 V CA -0.427 61.887 62.300 0.023 0.000 0.930 265 V CB 0.497 32.333 31.823 0.021 0.000 1.031 265 V HN 0.589 nan 8.190 nan 0.000 0.479 266 L N 5.831 127.067 121.223 0.023 0.000 2.410 266 L HA 0.268 4.609 4.340 0.002 0.000 0.273 266 L C 0.750 177.632 176.870 0.021 0.000 1.152 266 L CA -0.261 54.593 54.840 0.023 0.000 0.855 266 L CB 0.300 42.375 42.059 0.026 0.000 1.129 266 L HN 0.799 nan 8.230 nan 0.000 0.463 267 N N 2.011 120.722 118.700 0.019 0.000 2.408 267 N HA 0.076 4.817 4.740 0.002 0.000 0.260 267 N C 0.583 176.104 175.510 0.018 0.000 1.242 267 N CA -0.777 52.283 53.050 0.016 0.000 0.959 267 N CB 0.623 39.118 38.487 0.014 0.000 1.201 267 N HN 0.405 nan 8.380 nan 0.000 0.511 268 K N -0.125 120.284 120.400 0.016 0.000 2.034 268 K HA -0.293 4.029 4.320 0.002 0.000 0.214 268 K C 1.627 178.238 176.600 0.018 0.000 1.051 268 K CA 1.955 58.252 56.287 0.016 0.000 0.931 268 K CB -0.309 32.198 32.500 0.012 0.000 0.715 268 K HN 0.596 nan 8.250 nan 0.000 0.446 269 Q N -0.229 119.579 119.800 0.013 0.000 2.084 269 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 269 Q C 2.109 178.120 176.000 0.018 0.000 0.978 269 Q CA 1.975 57.784 55.803 0.011 0.000 0.844 269 Q CB -0.572 28.170 28.738 0.006 0.000 0.898 269 Q HN 0.472 nan 8.270 nan 0.000 0.426 270 A N 0.623 123.455 122.820 0.020 0.000 1.902 270 A HA -0.263 4.058 4.320 0.002 0.000 0.217 270 A C 2.062 179.667 177.584 0.035 0.000 1.181 270 A CA 1.709 53.760 52.037 0.023 0.000 0.623 270 A CB -0.588 18.425 19.000 0.021 0.000 0.818 270 A HN 0.482 nan 8.150 nan 0.000 0.443 271 E N -0.815 119.407 120.200 0.037 0.000 2.072 271 E HA -0.233 4.119 4.350 0.002 0.000 0.191 271 E C 2.061 178.701 176.600 0.067 0.000 0.985 271 E CA 1.180 57.610 56.400 0.049 0.000 0.801 271 E CB -0.140 29.584 29.700 0.041 0.000 0.750 271 E HN 0.540 nan 8.360 nan 0.000 0.452 272 Q N 0.043 119.876 119.800 0.055 0.000 2.124 272 Q HA -0.119 4.222 4.340 0.002 0.000 0.202 272 Q C 2.103 178.160 176.000 0.094 0.000 0.977 272 Q CA 1.357 57.199 55.803 0.065 0.000 0.850 272 Q CB -0.372 28.386 28.738 0.033 0.000 0.901 272 Q HN 0.387 nan 8.270 nan 0.000 0.429 273 A N 0.674 123.537 122.820 0.072 0.000 1.933 273 A HA -0.137 4.184 4.320 0.002 0.000 0.218 273 A C 2.160 179.815 177.584 0.119 0.000 1.175 273 A CA 1.029 53.119 52.037 0.088 0.000 0.628 273 A CB -0.569 18.458 19.000 0.045 0.000 0.814 273 A HN 0.309 nan 8.150 nan 0.000 0.444 274 I N -0.467 120.166 120.570 0.106 0.000 2.202 274 I HA -0.224 3.947 4.170 0.002 0.000 0.242 274 I C 2.347 178.609 176.117 0.242 0.000 1.091 274 I CA 0.969 62.358 61.300 0.149 0.000 1.368 274 I CB -0.323 37.756 38.000 0.133 0.000 1.058 274 I HN 0.285 nan 8.210 nan 0.000 0.410 275 L N -0.067 121.285 121.223 0.215 0.000 2.042 275 L HA -0.278 4.064 4.340 0.002 0.000 0.210 275 L C 2.744 179.789 176.870 0.291 0.000 1.076 275 L CA 1.628 56.638 54.840 0.285 0.000 0.749 275 L CB -0.908 41.291 42.059 0.232 0.000 0.893 275 L HN 0.340 nan 8.230 nan 0.000 0.432 276 H N -0.861 118.265 119.070 0.094 0.000 2.353 276 H HA -0.243 4.315 4.556 0.002 0.000 0.300 276 H C 2.319 177.472 175.328 -0.291 0.000 1.090 276 H CA 2.103 58.150 56.048 -0.003 0.000 1.327 276 H CB -0.080 29.678 29.762 -0.006 0.000 1.383 276 H HN 0.321 nan 8.280 nan 0.000 0.508 277 H N -0.737 118.086 119.070 -0.413 0.000 2.387 277 H HA -0.137 4.420 4.556 0.001 0.000 0.299 277 H C 1.327 176.154 175.328 -0.835 0.000 1.099 277 H CA 2.191 57.782 56.048 -0.761 0.000 1.315 277 H CB -0.044 29.414 29.762 -0.507 0.000 1.380 277 H HN 0.534 nan 8.280 nan 0.000 0.513 278 H N -2.067 116.851 119.070 -0.253 0.000 2.551 278 H HA 0.097 4.653 4.556 0.001 0.000 0.271 278 H C 0.994 176.123 175.328 -0.332 0.000 0.984 278 H CA 0.372 56.264 56.048 -0.261 0.000 1.164 278 H CB 0.635 30.279 29.762 -0.198 0.000 1.437 278 H HN 0.566 nan 8.280 nan 0.000 0.550 279 H N -0.229 118.810 119.070 -0.052 0.000 2.926 279 H HA 0.000 4.558 4.556 0.003 0.000 0.249 279 H C 0.541 175.918 175.328 0.082 0.000 0.963 279 H CA 0.023 56.089 56.048 0.030 0.000 1.158 279 H CB 0.642 30.431 29.762 0.046 0.000 1.445 279 H HN 0.413 nan 8.280 nan 0.000 0.452 280 H N 1.389 120.386 119.070 -0.122 0.000 3.064 280 H HA 0.059 4.616 4.556 0.001 0.000 0.329 280 H C 0.375 175.709 175.328 0.011 0.000 1.020 280 H CA 0.820 56.765 56.048 -0.172 0.000 1.402 280 H CB -0.533 28.866 29.762 -0.605 0.000 1.379 280 H HN 0.514 nan 8.280 nan 0.000 0.594 281 H N 0.000 119.056 119.070 -0.023 0.000 2.539 281 H HA 0.000 4.558 4.556 0.003 0.000 0.296 281 H CA 0.000 55.993 56.048 -0.091 0.000 1.023 281 H CB 0.000 29.600 29.762 -0.270 0.000 1.292 281 H HN 0.000 nan 8.280 nan 0.000 0.496