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 2pt7_1_G DATA FIRST_RESID 115 DATA SEQUENCE KLHEIKQELK DLFSHLPYKI NKVEVSLYEP GVLLIDIDGE DSALLIGEKG DATA SEQUENCE YRYKALSYLL FNWIHPTYGY SIRLEISTFL QNQEKVMDTQ LQSVIMTVHE DATA SEQUENCE VGKGQMKAPD GVLTYIALKK LRKAFPNKYV SIKTNLNDEK YIVIN 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 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.350 176.600 -0.417 0.000 0.988 115 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 115 K CB 0.000 32.323 32.500 -0.295 0.000 1.064 116 L N 1.935 122.986 121.223 -0.286 0.000 2.127 116 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 116 L C 2.269 179.055 176.870 -0.139 0.000 1.089 116 L CA 2.047 56.738 54.840 -0.248 0.000 0.757 116 L CB -0.686 41.270 42.059 -0.172 0.000 0.899 116 L HN 0.291 nan 8.230 nan 0.000 0.434 117 H N -0.544 118.438 119.070 -0.147 0.000 2.333 117 H HA -0.083 4.471 4.556 -0.002 0.000 0.302 117 H C 2.194 177.490 175.328 -0.053 0.000 1.075 117 H CA 1.666 57.667 56.048 -0.078 0.000 1.348 117 H CB 0.266 29.999 29.762 -0.048 0.000 1.393 117 H HN 0.362 nan 8.280 nan 0.000 0.509 118 E N -0.268 119.954 120.200 0.036 0.000 2.153 118 E HA -0.132 4.217 4.350 -0.002 0.000 0.194 118 E C 2.122 178.771 176.600 0.082 0.000 0.988 118 E CA 1.191 57.634 56.400 0.072 0.000 0.811 118 E CB 0.055 29.843 29.700 0.146 0.000 0.746 118 E HN 0.527 nan 8.360 nan 0.000 0.466 119 I N 0.927 121.444 120.570 -0.089 0.000 2.163 119 I HA -0.262 3.907 4.170 -0.002 0.000 0.240 119 I C 2.535 178.706 176.117 0.089 0.000 1.081 119 I CA 1.102 62.389 61.300 -0.021 0.000 1.353 119 I CB -0.163 37.606 38.000 -0.384 0.000 1.054 119 I HN -0.037 nan 8.210 nan 0.000 0.407 120 K N 0.918 121.288 120.400 -0.050 0.000 2.097 120 K HA -0.248 4.071 4.320 -0.002 0.000 0.206 120 K C 2.437 179.001 176.600 -0.060 0.000 1.049 120 K CA 1.883 58.135 56.287 -0.057 0.000 0.933 120 K CB -0.217 32.207 32.500 -0.126 0.000 0.717 120 K HN 0.341 nan 8.250 nan 0.000 0.442 121 Q N 0.838 120.579 119.800 -0.098 0.000 2.181 121 Q HA -0.215 4.124 4.340 -0.002 0.000 0.205 121 Q C 1.820 177.804 176.000 -0.026 0.000 0.980 121 Q CA 2.085 57.842 55.803 -0.077 0.000 0.862 121 Q CB -0.562 28.141 28.738 -0.057 0.000 0.905 121 Q HN 0.671 nan 8.270 nan 0.000 0.429 122 E N -0.788 119.435 120.200 0.038 0.000 2.190 122 E HA 0.130 4.479 4.350 -0.002 0.000 0.191 122 E C 1.970 178.505 176.600 -0.109 0.000 0.978 122 E CA 0.391 56.784 56.400 -0.012 0.000 0.839 122 E CB 0.130 29.871 29.700 0.069 0.000 0.787 122 E HN 0.643 nan 8.360 nan 0.000 0.473 123 L N 0.126 121.328 121.223 -0.034 0.000 2.179 123 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 123 L C 2.759 179.568 176.870 -0.102 0.000 1.096 123 L CA 1.313 56.069 54.840 -0.140 0.000 0.779 123 L CB -0.380 41.684 42.059 0.008 0.000 0.922 123 L HN 0.068 nan 8.230 nan 0.000 0.443 124 K N 0.101 120.498 120.400 -0.005 0.000 2.031 124 K HA -0.215 4.104 4.320 -0.002 0.000 0.205 124 K C 1.644 178.215 176.600 -0.049 0.000 1.049 124 K CA 1.792 58.101 56.287 0.038 0.000 0.939 124 K CB -1.146 31.359 32.500 0.009 0.000 0.717 124 K HN 0.315 nan 8.250 nan 0.000 0.438 125 D N 0.251 120.571 120.400 -0.133 0.000 2.177 125 D HA -0.222 4.417 4.640 -0.002 0.000 0.189 125 D C 1.908 177.978 176.300 -0.383 0.000 1.002 125 D CA 2.231 56.068 54.000 -0.272 0.000 0.845 125 D CB -0.107 40.566 40.800 -0.212 0.000 0.960 125 D HN 0.363 nan 8.370 nan 0.000 0.447 126 L N -0.969 120.083 121.223 -0.285 0.000 2.083 126 L HA -0.050 4.289 4.340 -0.002 0.000 0.209 126 L C 1.667 178.470 176.870 -0.111 0.000 1.083 126 L CA 1.524 56.217 54.840 -0.246 0.000 0.752 126 L CB -0.634 41.200 42.059 -0.376 0.000 0.899 126 L HN -0.000 nan 8.230 nan 0.000 0.433 127 F N 0.009 119.946 119.950 -0.023 0.000 2.771 127 F HA 0.089 4.615 4.527 -0.002 0.000 0.299 127 F C 1.811 177.650 175.800 0.065 0.000 1.177 127 F CA 0.541 58.577 58.000 0.060 0.000 1.450 127 F CB -0.524 38.495 39.000 0.032 0.000 1.114 127 F HN 0.203 nan 8.300 nan 0.000 0.587 128 S N -2.711 113.076 115.700 0.145 0.000 2.787 128 S HA 0.087 4.556 4.470 -0.002 0.000 0.255 128 S C 1.127 175.795 174.600 0.114 0.000 1.051 128 S CA -0.185 58.070 58.200 0.091 0.000 1.124 128 S CB -0.020 63.199 63.200 0.033 0.000 1.104 128 S HN 0.253 nan 8.310 nan 0.000 0.623 129 H N 1.280 120.386 119.070 0.060 0.000 2.525 129 H HA 0.396 4.951 4.556 -0.002 0.000 0.275 129 H C 0.684 176.036 175.328 0.040 0.000 0.984 129 H CA 0.605 56.671 56.048 0.030 0.000 1.264 129 H CB 0.245 30.008 29.762 0.001 0.000 1.432 129 H HN 0.365 nan 8.280 nan 0.000 0.549 130 L N 0.829 122.174 121.223 0.204 0.000 2.529 130 L HA 0.465 4.804 4.340 -0.002 0.000 0.260 130 L C -2.601 174.362 176.870 0.155 0.000 0.997 130 L CA -2.074 52.855 54.840 0.149 0.000 0.885 130 L CB 0.822 42.986 42.059 0.175 0.000 1.185 130 L HN -0.166 nan 8.230 nan 0.000 0.442 131 P HA 0.319 nan 4.420 nan 0.000 0.260 131 P C -1.225 175.956 177.300 -0.199 0.000 1.185 131 P CA 0.768 63.862 63.100 -0.010 0.000 0.763 131 P CB -0.100 31.568 31.700 -0.053 0.000 0.776 132 Y N 1.084 121.396 120.300 0.021 0.000 2.536 132 Y HA 0.327 4.877 4.550 -0.002 0.000 0.347 132 Y C 1.009 176.848 175.900 -0.103 0.000 1.000 132 Y CA -0.885 57.172 58.100 -0.072 0.000 1.051 132 Y CB 1.935 40.279 38.460 -0.192 0.000 1.259 132 Y HN 0.101 nan 8.280 nan 0.000 0.468 133 K N 2.844 123.269 120.400 0.041 0.000 2.121 133 K HA 0.219 4.537 4.320 -0.002 0.000 0.235 133 K C -1.138 175.431 176.600 -0.053 0.000 1.200 133 K CA 0.116 56.398 56.287 -0.007 0.000 1.115 133 K CB -0.428 32.065 32.500 -0.011 0.000 1.474 133 K HN 0.342 nan 8.250 nan 0.000 0.295 134 I N 2.319 122.837 120.570 -0.088 0.000 2.354 134 I HA 0.029 4.198 4.170 -0.002 0.000 0.292 134 I C 1.067 177.135 176.117 -0.082 0.000 0.989 134 I CA -0.159 61.037 61.300 -0.172 0.000 1.188 134 I CB 1.177 38.907 38.000 -0.450 0.000 1.342 134 I HN 0.433 nan 8.210 nan 0.000 0.457 135 N N 6.267 124.924 118.700 -0.073 0.000 2.517 135 N HA 0.069 4.808 4.740 -0.002 0.000 0.202 135 N C 0.077 175.573 175.510 -0.023 0.000 1.042 135 N CA 0.470 53.498 53.050 -0.036 0.000 0.952 135 N CB 0.487 38.955 38.487 -0.032 0.000 1.211 135 N HN 0.587 nan 8.380 nan 0.000 0.458 136 K N 0.837 121.221 120.400 -0.027 0.000 2.244 136 K HA 0.545 4.864 4.320 -0.002 0.000 0.260 136 K C -1.301 175.300 176.600 0.002 0.000 0.951 136 K CA -0.724 55.557 56.287 -0.009 0.000 0.826 136 K CB 2.371 34.868 32.500 -0.005 0.000 1.108 136 K HN -0.144 nan 8.250 nan 0.000 0.433 137 V N 3.588 123.515 119.914 0.022 0.000 2.380 137 V HA 0.196 4.315 4.120 -0.002 0.000 0.272 137 V C -1.090 175.016 176.094 0.020 0.000 1.011 137 V CA -0.702 61.627 62.300 0.049 0.000 0.826 137 V CB 0.575 32.459 31.823 0.101 0.000 1.040 137 V HN 0.900 nan 8.190 nan 0.000 0.441 138 E N 3.078 123.285 120.200 0.012 0.000 2.204 138 E HA 0.758 5.107 4.350 -0.002 0.000 0.276 138 E C -1.125 175.464 176.600 -0.019 0.000 0.974 138 E CA -0.881 55.516 56.400 -0.005 0.000 0.815 138 E CB 2.868 32.568 29.700 -0.000 0.000 1.119 138 E HN 0.316 nan 8.360 nan 0.000 0.393 139 V N 2.065 121.953 119.914 -0.044 0.000 2.483 139 V HA 0.531 4.650 4.120 -0.002 0.000 0.297 139 V C -0.538 175.508 176.094 -0.080 0.000 1.027 139 V CA -0.547 61.706 62.300 -0.079 0.000 0.855 139 V CB 1.358 33.105 31.823 -0.128 0.000 0.995 139 V HN 0.859 nan 8.190 nan 0.000 0.424 140 S N 4.459 120.116 115.700 -0.071 0.000 2.579 140 S HA 0.744 5.213 4.470 -0.002 0.000 0.272 140 S C -1.192 173.379 174.600 -0.048 0.000 1.141 140 S CA -0.805 57.364 58.200 -0.052 0.000 0.843 140 S CB 1.877 65.076 63.200 -0.001 0.000 1.122 140 S HN 0.583 nan 8.310 nan 0.000 0.468 141 L N 2.761 123.954 121.223 -0.050 0.000 2.410 141 L HA 0.383 4.722 4.340 -0.002 0.000 0.273 141 L C 0.212 177.130 176.870 0.079 0.000 1.144 141 L CA 0.146 54.976 54.840 -0.016 0.000 0.863 141 L CB 0.177 42.220 42.059 -0.026 0.000 1.140 141 L HN 0.891 nan 8.230 nan 0.000 0.463 142 Y N 3.556 123.850 120.300 -0.010 0.000 2.506 142 Y HA 0.357 4.906 4.550 -0.002 0.000 0.287 142 Y C 0.550 176.465 175.900 0.026 0.000 1.147 142 Y CA 0.373 58.478 58.100 0.009 0.000 1.241 142 Y CB 0.628 39.097 38.460 0.014 0.000 1.279 142 Y HN 0.684 nan 8.280 nan 0.000 0.527 143 E N -0.544 119.708 120.200 0.087 0.000 2.445 143 E HA 0.323 4.672 4.350 -0.002 0.000 0.273 143 E C -2.736 173.918 176.600 0.090 0.000 0.961 143 E CA -2.798 53.614 56.400 0.020 0.000 0.807 143 E CB 1.784 31.537 29.700 0.089 0.000 1.362 143 E HN -0.175 nan 8.360 nan 0.000 0.453 144 P HA 0.033 nan 4.420 nan 0.000 0.261 144 P C 0.271 177.642 177.300 0.118 0.000 1.203 144 P CA 1.140 64.290 63.100 0.083 0.000 0.767 144 P CB 0.051 31.779 31.700 0.046 0.000 0.785 145 G N 1.796 110.698 108.800 0.170 0.000 2.148 145 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.254 145 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.254 145 G C -0.061 175.032 174.900 0.321 0.000 0.981 145 G CA -0.106 45.085 45.100 0.152 0.000 0.670 145 G HN 0.524 nan 8.290 nan 0.000 0.528 146 V N 1.013 121.133 119.914 0.343 0.000 2.531 146 V HA 0.662 4.781 4.120 -0.002 0.000 0.301 146 V C 0.336 176.558 176.094 0.214 0.000 1.034 146 V CA -0.897 61.574 62.300 0.285 0.000 0.865 146 V CB 1.958 33.937 31.823 0.260 0.000 0.995 146 V HN 0.285 nan 8.190 nan 0.000 0.424 147 L N 4.768 126.054 121.223 0.105 0.000 2.317 147 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 147 L C -0.487 176.374 176.870 -0.015 0.000 1.024 147 L CA -0.764 54.058 54.840 -0.030 0.000 0.810 147 L CB 1.765 43.702 42.059 -0.204 0.000 1.240 147 L HN 0.506 nan 8.230 nan 0.000 0.427 148 L N 4.912 126.132 121.223 -0.005 0.000 2.281 148 L HA 0.444 4.783 4.340 -0.002 0.000 0.285 148 L C -0.537 176.301 176.870 -0.053 0.000 1.074 148 L CA 0.430 55.231 54.840 -0.065 0.000 0.817 148 L CB 0.536 42.575 42.059 -0.032 0.000 1.168 148 L HN 0.363 nan 8.230 nan 0.000 0.434 149 I N 5.079 125.618 120.570 -0.051 0.000 2.330 149 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 149 I C -0.713 175.406 176.117 0.003 0.000 1.001 149 I CA -0.334 60.953 61.300 -0.022 0.000 1.193 149 I CB 1.398 39.391 38.000 -0.012 0.000 1.345 149 I HN 0.536 nan 8.210 nan 0.000 0.461 150 D N 8.106 128.514 120.400 0.014 0.000 2.471 150 D HA 0.535 5.174 4.640 -0.002 0.000 0.245 150 D C -0.904 175.414 176.300 0.029 0.000 1.116 150 D CA -0.240 53.774 54.000 0.023 0.000 0.853 150 D CB 1.329 42.138 40.800 0.016 0.000 1.123 150 D HN 0.292 nan 8.370 nan 0.000 0.540 151 I N 2.790 123.379 120.570 0.032 0.000 2.436 151 I HA 0.387 4.556 4.170 -0.002 0.000 0.289 151 I C -0.077 176.025 176.117 -0.025 0.000 1.010 151 I CA -0.700 60.603 61.300 0.005 0.000 1.098 151 I CB 2.064 40.073 38.000 0.015 0.000 1.266 151 I HN 0.154 nan 8.210 nan 0.000 0.434 152 D N 2.991 123.362 120.400 -0.049 0.000 2.652 152 D HA 0.854 5.492 4.640 -0.002 0.000 0.285 152 D C -0.471 175.783 176.300 -0.077 0.000 1.173 152 D CA -0.061 53.909 54.000 -0.051 0.000 0.981 152 D CB 2.874 43.661 40.800 -0.021 0.000 1.440 152 D HN 0.776 nan 8.370 nan 0.000 0.485 153 G N -0.054 108.711 108.800 -0.059 0.000 2.369 153 G HA2 0.013 3.972 3.960 -0.002 0.000 0.293 153 G HA3 0.013 3.972 3.960 -0.002 0.000 0.293 153 G C -0.038 174.837 174.900 -0.042 0.000 1.301 153 G CA -0.176 44.889 45.100 -0.058 0.000 0.913 153 G HN 0.401 nan 8.290 nan 0.000 0.540 154 E N -0.484 119.697 120.200 -0.032 0.000 2.158 154 E HA 0.029 4.378 4.350 -0.002 0.000 0.191 154 E C 0.452 177.043 176.600 -0.014 0.000 0.982 154 E CA 0.896 57.285 56.400 -0.019 0.000 0.823 154 E CB 0.225 29.918 29.700 -0.013 0.000 0.766 154 E HN 0.313 nan 8.360 nan 0.000 0.468 155 D N 0.390 120.782 120.400 -0.013 0.000 2.538 155 D HA 0.006 4.645 4.640 -0.002 0.000 0.234 155 D C 1.238 177.526 176.300 -0.020 0.000 1.191 155 D CA 0.149 54.162 54.000 0.021 0.000 0.828 155 D CB 0.222 41.081 40.800 0.099 0.000 0.981 155 D HN 0.082 nan 8.370 nan 0.000 0.490 156 S N -0.508 115.161 115.700 -0.053 0.000 2.414 156 S HA -0.044 4.424 4.470 -0.002 0.000 0.227 156 S C 2.046 176.599 174.600 -0.079 0.000 1.022 156 S CA 0.622 58.772 58.200 -0.084 0.000 0.958 156 S CB 0.093 63.257 63.200 -0.061 0.000 0.797 156 S HN 0.155 nan 8.310 nan 0.000 0.493 157 A N 1.469 124.260 122.820 -0.049 0.000 2.066 157 A HA 0.331 4.650 4.320 -0.002 0.000 0.218 157 A C 2.124 179.674 177.584 -0.056 0.000 1.157 157 A CA 0.730 52.734 52.037 -0.055 0.000 0.670 157 A CB -0.690 18.297 19.000 -0.021 0.000 0.804 157 A HN 0.570 nan 8.150 nan 0.000 0.453 158 L N -0.945 120.267 121.223 -0.020 0.000 2.478 158 L HA 0.050 4.389 4.340 -0.002 0.000 0.223 158 L C 1.752 178.598 176.870 -0.039 0.000 1.140 158 L CA 0.401 55.257 54.840 0.026 0.000 0.842 158 L CB -0.129 42.019 42.059 0.148 0.000 0.953 158 L HN 0.363 nan 8.230 nan 0.000 0.452 159 L N -1.305 119.838 121.223 -0.134 0.000 2.590 159 L HA 0.096 4.435 4.340 -0.002 0.000 0.227 159 L C 1.984 178.729 176.870 -0.208 0.000 1.099 159 L CA 0.145 54.862 54.840 -0.205 0.000 0.872 159 L CB 0.357 42.265 42.059 -0.251 0.000 1.088 159 L HN 0.194 nan 8.230 nan 0.000 0.479 160 I N -0.361 120.068 120.570 -0.235 0.000 2.429 160 I HA 0.109 4.278 4.170 -0.002 0.000 0.247 160 I C 1.277 177.192 176.117 -0.336 0.000 1.099 160 I CA 0.710 61.783 61.300 -0.379 0.000 1.422 160 I CB -0.247 37.440 38.000 -0.523 0.000 1.112 160 I HN 0.294 nan 8.210 nan 0.000 0.430 161 G N 0.774 109.435 108.800 -0.232 0.000 2.814 161 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.677 161 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.677 161 G C -0.025 174.879 174.900 0.007 0.000 1.429 161 G CA -0.363 44.633 45.100 -0.173 0.000 0.868 161 G HN 0.550 nan 8.290 nan 0.000 0.553 162 E N 0.144 120.466 120.200 0.204 0.000 2.603 162 E HA 0.517 4.866 4.350 -0.002 0.000 0.242 162 E C 1.509 178.238 176.600 0.215 0.000 1.083 162 E CA 1.568 58.093 56.400 0.209 0.000 0.950 162 E CB -1.151 28.677 29.700 0.214 0.000 0.952 162 E HN 2.564 nan 8.360 nan 0.000 0.498 163 K N 1.309 121.795 120.400 0.143 0.000 3.069 163 K HA 0.037 4.356 4.320 -0.002 0.000 0.267 163 K C 1.973 178.688 176.600 0.192 0.000 1.082 163 K CA 1.703 58.085 56.287 0.158 0.000 0.782 163 K CB -2.591 29.990 32.500 0.134 0.000 1.230 163 K HN 2.584 nan 8.250 nan 0.000 0.488 164 G N -1.822 107.035 108.800 0.095 0.000 2.160 164 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.251 164 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.251 164 G C 0.801 175.768 174.900 0.112 0.000 1.008 164 G CA 1.165 46.264 45.100 -0.003 0.000 0.724 164 G HN 2.302 nan 8.290 nan 0.000 0.514 165 Y N 0.155 120.492 120.300 0.063 0.000 2.242 165 Y HA 0.120 4.668 4.550 -0.002 0.000 0.291 165 Y C 2.526 178.466 175.900 0.067 0.000 1.137 165 Y CA 1.775 59.919 58.100 0.074 0.000 1.181 165 Y CB -0.331 38.157 38.460 0.048 0.000 0.989 165 Y HN 0.266 nan 8.280 nan 0.000 0.527 166 R N -0.949 119.082 120.500 -0.783 0.000 2.093 166 R HA -0.108 4.231 4.340 -0.002 0.000 0.224 166 R C 2.110 178.268 176.300 -0.237 0.000 1.101 166 R CA 1.351 57.075 56.100 -0.627 0.000 0.979 166 R CB -0.698 29.212 30.300 -0.650 0.000 0.877 166 R HN 0.535 nan 8.270 nan 0.000 0.441 167 Y N 2.021 122.144 120.300 -0.295 0.000 2.181 167 Y HA -0.269 4.280 4.550 -0.002 0.000 0.288 167 Y C 2.323 178.211 175.900 -0.020 0.000 1.146 167 Y CA 1.775 59.755 58.100 -0.199 0.000 1.164 167 Y CB 0.007 38.232 38.460 -0.391 0.000 0.982 167 Y HN -0.137 nan 8.280 nan 0.000 0.515 168 K N 0.266 120.750 120.400 0.141 0.000 2.057 168 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 168 K C 2.242 178.965 176.600 0.205 0.000 1.050 168 K CA 1.218 57.630 56.287 0.209 0.000 0.935 168 K CB -0.444 32.251 32.500 0.325 0.000 0.715 168 K HN 0.370 nan 8.250 nan 0.000 0.439 169 A N 1.286 124.177 122.820 0.118 0.000 1.865 169 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 169 A C 2.033 179.662 177.584 0.075 0.000 1.191 169 A CA 1.307 53.411 52.037 0.111 0.000 0.623 169 A CB -0.709 18.333 19.000 0.070 0.000 0.826 169 A HN 0.309 nan 8.150 nan 0.000 0.444 170 L N 0.783 121.984 121.223 -0.037 0.000 2.042 170 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 170 L C 3.037 179.863 176.870 -0.074 0.000 1.076 170 L CA 2.484 57.285 54.840 -0.066 0.000 0.749 170 L CB -1.013 40.969 42.059 -0.129 0.000 0.893 170 L HN 0.644 nan 8.230 nan 0.000 0.432 171 S N -1.954 113.629 115.700 -0.194 0.000 2.368 171 S HA -0.221 4.248 4.470 -0.002 0.000 0.224 171 S C 2.151 176.695 174.600 -0.095 0.000 1.029 171 S CA 0.914 58.980 58.200 -0.223 0.000 0.988 171 S CB -0.846 62.108 63.200 -0.410 0.000 0.838 171 S HN 0.431 nan 8.310 nan 0.000 0.462 172 Y N 1.756 122.050 120.300 -0.011 0.000 2.145 172 Y HA 0.088 4.636 4.550 -0.003 0.000 0.286 172 Y C 2.428 178.412 175.900 0.141 0.000 1.145 172 Y CA 1.453 59.588 58.100 0.058 0.000 1.148 172 Y CB -0.415 38.069 38.460 0.040 0.000 0.981 172 Y HN 0.202 nan 8.280 nan 0.000 0.507 173 L N -0.769 120.608 121.223 0.258 0.000 2.083 173 L HA -0.236 4.103 4.340 -0.002 0.000 0.209 173 L C 2.149 179.168 176.870 0.249 0.000 1.083 173 L CA 1.064 56.029 54.840 0.209 0.000 0.752 173 L CB -0.539 41.594 42.059 0.125 0.000 0.899 173 L HN 0.281 nan 8.230 nan 0.000 0.433 174 L N -1.653 119.701 121.223 0.219 0.000 2.109 174 L HA -0.209 4.129 4.340 -0.002 0.000 0.207 174 L C 2.473 179.465 176.870 0.203 0.000 1.086 174 L CA 1.069 56.061 54.840 0.253 0.000 0.760 174 L CB -0.454 41.690 42.059 0.143 0.000 0.910 174 L HN 0.174 nan 8.230 nan 0.000 0.437 175 F N 1.345 121.322 119.950 0.045 0.000 2.102 175 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 175 F C 2.348 178.209 175.800 0.102 0.000 1.105 175 F CA 1.610 59.623 58.000 0.021 0.000 1.239 175 F CB -0.219 38.726 39.000 -0.092 0.000 0.991 175 F HN 0.093 nan 8.300 nan 0.000 0.474 176 N N -0.495 118.370 118.700 0.276 0.000 2.364 176 N HA -0.202 4.537 4.740 -0.002 0.000 0.183 176 N C 1.360 176.967 175.510 0.161 0.000 1.022 176 N CA 1.311 54.480 53.050 0.198 0.000 0.883 176 N CB -0.690 37.950 38.487 0.255 0.000 0.965 176 N HN 0.619 nan 8.380 nan 0.000 0.438 177 W N 1.149 122.445 121.300 -0.007 0.000 2.601 177 W HA 0.263 4.921 4.660 -0.002 0.000 0.292 177 W C 1.793 178.293 176.519 -0.031 0.000 1.153 177 W CA 0.338 57.672 57.345 -0.019 0.000 1.448 177 W CB -0.729 28.739 29.460 0.013 0.000 1.113 177 W HN -0.144 nan 8.180 nan 0.000 0.548 178 I N 0.107 120.495 120.570 -0.304 0.000 2.353 178 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 178 I C 2.824 178.812 176.117 -0.214 0.000 1.119 178 I CA 1.577 62.641 61.300 -0.395 0.000 1.417 178 I CB -0.821 36.959 38.000 -0.366 0.000 1.078 178 I HN 0.127 nan 8.210 nan 0.000 0.421 179 H N 1.573 120.374 119.070 -0.447 0.000 2.299 179 H HA -0.082 4.473 4.556 -0.002 0.000 0.302 179 H C -0.464 174.658 175.328 -0.343 0.000 1.078 179 H CA 1.828 57.563 56.048 -0.523 0.000 1.323 179 H CB -0.796 28.241 29.762 -1.208 0.000 1.381 179 H HN 0.147 nan 8.280 nan 0.000 0.498 180 P HA -0.063 nan 4.420 nan 0.000 0.217 180 P C 1.443 178.594 177.300 -0.249 0.000 1.150 180 P CA 1.700 64.676 63.100 -0.206 0.000 0.832 180 P CB -0.047 31.600 31.700 -0.089 0.000 0.787 181 T N -2.085 112.282 114.554 -0.312 0.000 2.809 181 T HA -0.065 4.284 4.350 -0.002 0.000 0.260 181 T C 1.201 175.519 174.700 -0.636 0.000 1.039 181 T CA 1.393 63.181 62.100 -0.519 0.000 1.141 181 T CB -0.688 67.748 68.868 -0.720 0.000 0.869 181 T HN 0.168 nan 8.240 nan 0.000 0.437 182 Y N -0.133 120.061 120.300 -0.177 0.000 2.445 182 Y HA 0.447 4.996 4.550 -0.002 0.000 0.247 182 Y C 1.887 177.706 175.900 -0.135 0.000 1.129 182 Y CA -0.184 57.866 58.100 -0.084 0.000 1.251 182 Y CB 0.609 39.060 38.460 -0.015 0.000 1.176 182 Y HN 0.317 nan 8.280 nan 0.000 0.522 183 G N -0.288 108.379 108.800 -0.221 0.000 2.159 183 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.256 183 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.256 183 G C -0.428 174.175 174.900 -0.495 0.000 0.977 183 G CA -0.255 44.556 45.100 -0.482 0.000 0.652 183 G HN 0.336 nan 8.290 nan 0.000 0.531 184 Y N 0.814 121.039 120.300 -0.126 0.000 2.360 184 Y HA 0.693 5.242 4.550 -0.001 0.000 0.337 184 Y C 0.941 176.939 175.900 0.164 0.000 1.039 184 Y CA -0.181 57.934 58.100 0.024 0.000 1.109 184 Y CB 1.904 40.352 38.460 -0.019 0.000 1.201 184 Y HN 0.119 nan 8.280 nan 0.000 0.458 185 S N 2.956 118.898 115.700 0.402 0.000 2.614 185 S HA 0.597 5.066 4.470 -0.002 0.000 0.265 185 S C -0.547 174.200 174.600 0.246 0.000 1.303 185 S CA -0.511 57.898 58.200 0.348 0.000 1.000 185 S CB 0.089 63.447 63.200 0.262 0.000 0.935 185 S HN 0.541 nan 8.310 nan 0.000 0.551 186 I N 0.735 121.433 120.570 0.214 0.000 2.785 186 I HA 0.713 4.882 4.170 -0.002 0.000 0.302 186 I C -0.627 175.497 176.117 0.012 0.000 1.069 186 I CA -0.962 60.391 61.300 0.089 0.000 1.045 186 I CB 1.978 40.010 38.000 0.053 0.000 1.236 186 I HN 0.553 nan 8.210 nan 0.000 0.429 187 R N 4.889 125.358 120.500 -0.052 0.000 2.360 187 R HA 0.612 4.951 4.340 -0.002 0.000 0.318 187 R C -1.892 174.354 176.300 -0.091 0.000 0.950 187 R CA -0.772 55.254 56.100 -0.123 0.000 0.837 187 R CB 1.490 31.582 30.300 -0.345 0.000 1.165 187 R HN 0.818 nan 8.270 nan 0.000 0.458 188 L N 3.376 124.582 121.223 -0.028 0.000 2.289 188 L HA 0.474 4.813 4.340 -0.002 0.000 0.285 188 L C -1.006 175.979 176.870 0.191 0.000 1.049 188 L CA -0.070 54.780 54.840 0.016 0.000 0.804 188 L CB 1.513 43.489 42.059 -0.139 0.000 1.195 188 L HN 0.651 nan 8.230 nan 0.000 0.428 189 E N 4.807 125.098 120.200 0.153 0.000 2.218 189 E HA 0.547 4.896 4.350 -0.002 0.000 0.263 189 E C -1.664 175.039 176.600 0.172 0.000 0.879 189 E CA -0.225 56.286 56.400 0.185 0.000 0.762 189 E CB 1.060 30.800 29.700 0.067 0.000 1.166 189 E HN 0.560 nan 8.360 nan 0.000 0.415 190 I N 4.409 125.110 120.570 0.219 0.000 2.410 190 I HA 0.333 4.502 4.170 -0.002 0.000 0.286 190 I C 0.721 176.889 176.117 0.086 0.000 1.009 190 I CA -0.506 60.864 61.300 0.116 0.000 1.111 190 I CB 1.352 39.409 38.000 0.094 0.000 1.262 190 I HN 0.794 nan 8.210 nan 0.000 0.443 191 S N 4.464 120.191 115.700 0.045 0.000 4.112 191 S HA -0.313 4.156 4.470 -0.002 0.000 0.602 191 S C 1.052 175.683 174.600 0.051 0.000 1.939 191 S CA 2.175 60.398 58.200 0.038 0.000 4.230 191 S CB -0.926 62.294 63.200 0.034 0.000 0.245 191 S HN 0.744 nan 8.310 nan 0.000 0.530 192 T N 0.783 115.371 114.554 0.057 0.000 3.132 192 T HA 0.320 4.669 4.350 -0.002 0.000 0.274 192 T C 0.766 175.477 174.700 0.019 0.000 1.011 192 T CA 0.574 62.692 62.100 0.029 0.000 0.899 192 T CB -0.140 68.734 68.868 0.010 0.000 1.089 192 T HN 0.449 nan 8.240 nan 0.000 0.543 193 F N 2.275 122.161 119.950 -0.106 0.000 2.043 193 F HA -0.123 4.403 4.527 -0.002 0.000 0.297 193 F C 1.878 177.539 175.800 -0.232 0.000 1.121 193 F CA 1.356 59.244 58.000 -0.186 0.000 1.199 193 F CB -0.269 38.567 39.000 -0.273 0.000 0.968 193 F HN 0.126 nan 8.300 nan 0.000 0.478 194 L N 0.880 121.969 121.223 -0.224 0.000 2.046 194 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 194 L C 2.373 179.108 176.870 -0.225 0.000 1.077 194 L CA 2.412 57.080 54.840 -0.286 0.000 0.747 194 L CB -1.181 40.861 42.059 -0.028 0.000 0.896 194 L HN 0.550 nan 8.230 nan 0.000 0.432 195 Q N -1.241 118.480 119.800 -0.132 0.000 2.297 195 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 195 Q C 1.532 177.457 176.000 -0.124 0.000 0.962 195 Q CA 1.837 57.583 55.803 -0.094 0.000 0.879 195 Q CB -0.484 28.230 28.738 -0.040 0.000 0.947 195 Q HN 0.568 nan 8.270 nan 0.000 0.462 196 N N 0.203 118.796 118.700 -0.177 0.000 2.142 196 N HA -0.139 4.600 4.740 -0.002 0.000 0.186 196 N C 1.900 177.266 175.510 -0.239 0.000 1.023 196 N CA 1.126 54.062 53.050 -0.189 0.000 0.852 196 N CB 0.024 38.392 38.487 -0.199 0.000 0.998 196 N HN 0.252 nan 8.380 nan 0.000 0.424 197 Q N 1.154 120.727 119.800 -0.379 0.000 2.124 197 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 197 Q C 1.600 177.480 176.000 -0.200 0.000 0.977 197 Q CA 1.177 56.767 55.803 -0.355 0.000 0.850 197 Q CB -0.232 28.187 28.738 -0.532 0.000 0.901 197 Q HN 0.537 nan 8.270 nan 0.000 0.429 198 E N 0.644 120.746 120.200 -0.163 0.000 2.150 198 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 198 E C 1.977 178.537 176.600 -0.068 0.000 0.985 198 E CA 0.639 56.985 56.400 -0.089 0.000 0.814 198 E CB 0.079 29.743 29.700 -0.060 0.000 0.752 198 E HN 0.217 nan 8.360 nan 0.000 0.466 199 K N 0.530 120.883 120.400 -0.078 0.000 2.062 199 K HA -0.079 4.240 4.320 -0.002 0.000 0.205 199 K C 2.106 178.673 176.600 -0.055 0.000 1.051 199 K CA 0.642 56.895 56.287 -0.057 0.000 0.941 199 K CB 0.172 32.638 32.500 -0.057 0.000 0.719 199 K HN -0.048 nan 8.250 nan 0.000 0.440 200 V N 1.655 121.524 119.914 -0.076 0.000 2.343 200 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 200 V C 2.351 178.412 176.094 -0.054 0.000 1.051 200 V CA 1.863 64.124 62.300 -0.066 0.000 1.036 200 V CB -0.326 31.445 31.823 -0.086 0.000 0.654 200 V HN 0.452 nan 8.190 nan 0.000 0.451 201 M N -0.368 119.195 119.600 -0.062 0.000 2.296 201 M HA -0.177 4.302 4.480 -0.002 0.000 0.265 201 M C 1.757 178.040 176.300 -0.027 0.000 1.064 201 M CA 1.731 57.003 55.300 -0.046 0.000 1.109 201 M CB -0.276 32.293 32.600 -0.052 0.000 1.396 201 M HN 0.269 nan 8.290 nan 0.000 0.430 202 D N 0.223 120.608 120.400 -0.026 0.000 2.178 202 D HA -0.134 4.505 4.640 -0.002 0.000 0.202 202 D C 2.021 178.317 176.300 -0.006 0.000 0.974 202 D CA 2.001 55.994 54.000 -0.012 0.000 0.841 202 D CB -0.254 40.538 40.800 -0.013 0.000 0.953 202 D HN 0.572 nan 8.370 nan 0.000 0.478 203 T N -0.290 114.257 114.554 -0.012 0.000 2.569 203 T HA -0.252 4.097 4.350 -0.002 0.000 0.263 203 T C 1.948 176.648 174.700 0.001 0.000 1.074 203 T CA 1.597 63.694 62.100 -0.006 0.000 1.176 203 T CB -0.782 68.080 68.868 -0.011 0.000 0.863 203 T HN 0.203 nan 8.240 nan 0.000 0.410 204 Q N 1.157 120.955 119.800 -0.003 0.000 2.173 204 Q HA -0.034 4.305 4.340 -0.002 0.000 0.208 204 Q C 2.436 178.444 176.000 0.012 0.000 0.989 204 Q CA 1.604 57.409 55.803 0.003 0.000 0.872 204 Q CB -0.584 28.152 28.738 -0.004 0.000 0.909 204 Q HN 0.501 nan 8.270 nan 0.000 0.420 205 L N 0.318 121.549 121.223 0.013 0.000 2.156 205 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 205 L C 2.787 179.688 176.870 0.051 0.000 1.095 205 L CA 1.666 56.523 54.840 0.029 0.000 0.770 205 L CB -0.422 41.651 42.059 0.023 0.000 0.914 205 L HN 0.348 nan 8.230 nan 0.000 0.439 206 Q N -1.263 118.559 119.800 0.037 0.000 2.224 206 Q HA -0.148 4.191 4.340 -0.002 0.000 0.203 206 Q C 2.170 178.200 176.000 0.049 0.000 0.970 206 Q CA 1.861 57.690 55.803 0.043 0.000 0.865 206 Q CB -1.000 27.752 28.738 0.023 0.000 0.922 206 Q HN 0.648 nan 8.270 nan 0.000 0.445 207 S N -0.049 115.672 115.700 0.036 0.000 2.428 207 S HA -0.047 4.422 4.470 -0.002 0.000 0.230 207 S C 2.119 176.741 174.600 0.037 0.000 1.014 207 S CA 1.086 59.304 58.200 0.031 0.000 0.957 207 S CB 0.059 63.271 63.200 0.019 0.000 0.784 207 S HN 0.524 nan 8.310 nan 0.000 0.499 208 V N 2.677 122.616 119.914 0.042 0.000 2.346 208 V HA -0.039 4.080 4.120 -0.002 0.000 0.244 208 V C 2.139 178.263 176.094 0.050 0.000 1.037 208 V CA 1.398 63.715 62.300 0.028 0.000 1.029 208 V CB -0.639 31.193 31.823 0.016 0.000 0.663 208 V HN 0.616 nan 8.190 nan 0.000 0.454 209 I N -0.113 120.544 120.570 0.144 0.000 2.700 209 I HA -0.227 3.942 4.170 -0.002 0.000 0.261 209 I C 2.381 178.654 176.117 0.260 0.000 1.219 209 I CA 2.053 63.560 61.300 0.344 0.000 1.463 209 I CB -0.170 38.113 38.000 0.471 0.000 1.092 209 I HN 0.316 nan 8.210 nan 0.000 0.452 210 M N -0.189 119.488 119.600 0.129 0.000 2.388 210 M HA 0.003 4.482 4.480 -0.002 0.000 0.265 210 M C 2.134 178.471 176.300 0.062 0.000 1.088 210 M CA 2.157 57.510 55.300 0.088 0.000 1.134 210 M CB -1.854 30.779 32.600 0.054 0.000 1.384 210 M HN 0.379 nan 8.290 nan 0.000 0.447 211 T N 1.035 115.614 114.554 0.041 0.000 2.812 211 T HA -0.030 4.319 4.350 -0.002 0.000 0.264 211 T C 1.993 176.692 174.700 -0.001 0.000 1.042 211 T CA 2.059 64.166 62.100 0.011 0.000 1.140 211 T CB -0.657 68.207 68.868 -0.007 0.000 0.870 211 T HN 0.857 nan 8.240 nan 0.000 0.445 212 V N -0.527 119.373 119.914 -0.023 0.000 3.141 212 V HA 0.066 4.185 4.120 -0.002 0.000 0.265 212 V C 2.095 178.212 176.094 0.039 0.000 1.126 212 V CA 2.072 64.315 62.300 -0.095 0.000 1.141 212 V CB -1.903 29.670 31.823 -0.418 0.000 0.743 212 V HN 0.739 nan 8.190 nan 0.000 0.492 213 H N 0.768 119.912 119.070 0.124 0.000 2.604 213 H HA 0.308 4.863 4.556 -0.002 0.000 0.273 213 H C 2.058 177.431 175.328 0.075 0.000 0.971 213 H CA 0.688 56.823 56.048 0.145 0.000 1.249 213 H CB -0.056 29.804 29.762 0.164 0.000 1.449 213 H HN 0.764 nan 8.280 nan 0.000 0.512 214 E N 0.380 120.612 120.200 0.053 0.000 2.442 214 E HA 0.099 4.448 4.350 -0.002 0.000 0.195 214 E C 0.879 177.490 176.600 0.020 0.000 1.030 214 E CA 1.342 57.761 56.400 0.032 0.000 0.869 214 E CB 0.426 30.141 29.700 0.025 0.000 0.857 214 E HN 0.464 nan 8.360 nan 0.000 0.505 215 V N -0.595 119.328 119.914 0.015 0.000 3.102 215 V HA 0.323 4.442 4.120 -0.002 0.000 0.225 215 V C 1.593 177.687 176.094 0.000 0.000 1.301 215 V CA 0.574 62.875 62.300 0.002 0.000 1.308 215 V CB 0.909 32.725 31.823 -0.011 0.000 1.129 215 V HN 0.480 nan 8.190 nan 0.000 0.502 216 G N 0.210 109.005 108.800 -0.009 0.000 2.316 216 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.203 216 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.203 216 G C 0.249 175.113 174.900 -0.060 0.000 0.999 216 G CA 0.393 45.483 45.100 -0.017 0.000 0.649 216 G HN 0.926 nan 8.290 nan 0.000 0.489 217 K N 0.259 120.621 120.400 -0.063 0.000 2.270 217 K HA 0.939 5.258 4.320 -0.002 0.000 0.255 217 K C 0.221 176.763 176.600 -0.097 0.000 0.936 217 K CA 0.427 56.667 56.287 -0.079 0.000 0.809 217 K CB 2.008 34.477 32.500 -0.052 0.000 1.131 217 K HN 1.898 nan 8.250 nan 0.000 0.427 218 G N -0.121 108.605 108.800 -0.123 0.000 2.687 218 G HA2 0.656 4.615 3.960 -0.002 0.000 0.291 218 G HA3 0.656 4.615 3.960 -0.002 0.000 0.291 218 G C -1.528 173.315 174.900 -0.096 0.000 1.420 218 G CA -0.267 44.765 45.100 -0.113 0.000 0.796 218 G HN 0.941 nan 8.290 nan 0.000 0.485 219 Q N -0.894 118.871 119.800 -0.059 0.000 2.541 219 Q HA 0.487 4.826 4.340 -0.002 0.000 0.259 219 Q C -2.136 173.901 176.000 0.062 0.000 0.974 219 Q CA -0.717 55.083 55.803 -0.006 0.000 0.955 219 Q CB 1.991 30.699 28.738 -0.050 0.000 1.517 219 Q HN 0.950 nan 8.270 nan 0.000 0.412 220 M N 3.105 122.782 119.600 0.128 0.000 2.421 220 M HA 0.482 4.961 4.480 -0.002 0.000 0.287 220 M C -1.749 174.615 176.300 0.108 0.000 1.183 220 M CA -0.682 54.695 55.300 0.129 0.000 0.916 220 M CB 2.392 35.011 32.600 0.032 0.000 1.701 220 M HN 0.682 nan 8.290 nan 0.000 0.470 221 K N 2.638 123.012 120.400 -0.042 0.000 2.451 221 K HA 0.294 4.613 4.320 -0.002 0.000 0.280 221 K C -0.252 176.168 176.600 -0.299 0.000 1.020 221 K CA 0.265 56.237 56.287 -0.523 0.000 1.008 221 K CB 0.710 32.887 32.500 -0.539 0.000 0.917 221 K HN 0.812 nan 8.250 nan 0.000 0.478 222 A N 6.738 129.359 122.820 -0.332 0.000 2.537 222 A HA 0.152 4.471 4.320 -0.002 0.000 0.260 222 A C -2.142 175.339 177.584 -0.171 0.000 1.082 222 A CA -0.957 50.950 52.037 -0.217 0.000 0.765 222 A CB -0.394 18.481 19.000 -0.208 0.000 1.019 222 A HN 0.479 nan 8.150 nan 0.000 0.507 223 P HA 0.189 nan 4.420 nan 0.000 0.273 223 P C -0.466 176.808 177.300 -0.043 0.000 1.250 223 P CA -0.443 62.609 63.100 -0.080 0.000 0.793 223 P CB 0.461 32.120 31.700 -0.067 0.000 1.011 224 D N -0.589 119.817 120.400 0.011 0.000 2.348 224 D HA 0.399 5.038 4.640 -0.002 0.000 0.253 224 D C 1.116 177.503 176.300 0.145 0.000 1.161 224 D CA 1.326 55.374 54.000 0.080 0.000 0.876 224 D CB -0.042 40.825 40.800 0.112 0.000 1.160 224 D HN 0.613 nan 8.370 nan 0.000 0.459 225 G N 2.109 111.034 108.800 0.208 0.000 2.556 225 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.283 225 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.283 225 G C 1.165 176.183 174.900 0.197 0.000 1.177 225 G CA 0.527 45.807 45.100 0.299 0.000 0.978 225 G HN 1.095 nan 8.290 nan 0.000 0.554 226 V N -0.844 119.155 119.914 0.141 0.000 3.305 226 V HA 0.229 4.348 4.120 -0.002 0.000 0.269 226 V C 2.784 178.961 176.094 0.139 0.000 1.157 226 V CA 2.181 64.584 62.300 0.172 0.000 1.157 226 V CB -0.432 31.408 31.823 0.028 0.000 0.772 226 V HN 0.558 nan 8.190 nan 0.000 0.498 227 L N 1.017 122.291 121.223 0.086 0.000 2.079 227 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 227 L C 2.783 179.625 176.870 -0.046 0.000 1.081 227 L CA 2.511 57.363 54.840 0.019 0.000 0.752 227 L CB -1.282 40.778 42.059 0.001 0.000 0.896 227 L HN 0.340 nan 8.230 nan 0.000 0.433 228 T N -1.654 112.819 114.554 -0.135 0.000 2.720 228 T HA -0.231 4.118 4.350 -0.002 0.000 0.268 228 T C 1.712 176.204 174.700 -0.347 0.000 1.037 228 T CA 1.762 63.674 62.100 -0.313 0.000 1.144 228 T CB -0.386 68.167 68.868 -0.524 0.000 0.864 228 T HN 0.287 nan 8.240 nan 0.000 0.444 229 Y N 0.521 120.794 120.300 -0.045 0.000 2.337 229 Y HA 0.159 4.707 4.550 -0.003 0.000 0.293 229 Y C 2.216 178.099 175.900 -0.029 0.000 1.123 229 Y CA 0.296 58.364 58.100 -0.053 0.000 1.201 229 Y CB -0.416 37.985 38.460 -0.098 0.000 1.011 229 Y HN 0.180 nan 8.280 nan 0.000 0.545 230 I N -0.281 120.348 120.570 0.099 0.000 2.252 230 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 230 I C 2.600 178.737 176.117 0.033 0.000 1.102 230 I CA 1.142 62.480 61.300 0.063 0.000 1.385 230 I CB -0.592 37.436 38.000 0.047 0.000 1.064 230 I HN 0.190 nan 8.210 nan 0.000 0.414 231 A N 0.968 123.787 122.820 -0.001 0.000 1.933 231 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 231 A C 2.325 179.907 177.584 -0.005 0.000 1.175 231 A CA 1.373 53.403 52.037 -0.012 0.000 0.628 231 A CB -0.777 18.195 19.000 -0.046 0.000 0.814 231 A HN 0.363 nan 8.150 nan 0.000 0.444 232 L N -0.617 120.595 121.223 -0.020 0.000 1.994 232 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 232 L C 3.259 180.149 176.870 0.034 0.000 1.071 232 L CA 1.993 56.828 54.840 -0.008 0.000 0.745 232 L CB -0.563 41.488 42.059 -0.012 0.000 0.892 232 L HN 0.505 nan 8.230 nan 0.000 0.431 233 K N 0.462 120.894 120.400 0.053 0.000 2.057 233 K HA -0.215 4.104 4.320 -0.002 0.000 0.207 233 K C 2.053 178.687 176.600 0.057 0.000 1.049 233 K CA 1.834 58.157 56.287 0.060 0.000 0.931 233 K CB -0.653 31.888 32.500 0.068 0.000 0.714 233 K HN 0.333 nan 8.250 nan 0.000 0.440 234 K N -0.271 120.161 120.400 0.054 0.000 2.097 234 K HA 0.142 4.461 4.320 -0.002 0.000 0.205 234 K C 2.203 178.853 176.600 0.083 0.000 1.050 234 K CA 1.208 57.526 56.287 0.052 0.000 0.938 234 K CB -0.140 32.386 32.500 0.044 0.000 0.718 234 K HN 0.285 nan 8.250 nan 0.000 0.442 235 L N 0.065 121.355 121.223 0.111 0.000 2.179 235 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 235 L C 2.128 179.151 176.870 0.256 0.000 1.096 235 L CA 0.825 55.796 54.840 0.218 0.000 0.779 235 L CB -0.073 42.059 42.059 0.122 0.000 0.922 235 L HN 0.054 nan 8.230 nan 0.000 0.443 236 R N 0.160 120.740 120.500 0.133 0.000 2.280 236 R HA -0.086 4.253 4.340 -0.002 0.000 0.207 236 R C 2.393 178.753 176.300 0.099 0.000 1.043 236 R CA 1.126 57.295 56.100 0.116 0.000 1.006 236 R CB -0.094 30.248 30.300 0.070 0.000 0.885 236 R HN 0.269 nan 8.270 nan 0.000 0.467 237 K N -0.266 120.175 120.400 0.069 0.000 2.244 237 K HA 0.267 4.586 4.320 -0.002 0.000 0.200 237 K C 1.802 178.358 176.600 -0.072 0.000 1.052 237 K CA 0.715 57.007 56.287 0.009 0.000 0.980 237 K CB -0.222 32.280 32.500 0.004 0.000 0.838 237 K HN 0.217 nan 8.250 nan 0.000 0.481 238 A N -0.681 122.043 122.820 -0.161 0.000 2.119 238 A HA 0.359 4.678 4.320 -0.002 0.000 0.217 238 A C 0.912 178.065 177.584 -0.718 0.000 1.153 238 A CA 0.953 52.678 52.037 -0.520 0.000 0.692 238 A CB -0.217 18.305 19.000 -0.796 0.000 0.799 238 A HN 0.444 nan 8.150 nan 0.000 0.458 239 F N -0.668 119.289 119.950 0.012 0.000 2.777 239 F HA 0.242 4.769 4.527 -0.001 0.000 0.361 239 F C -2.536 173.279 175.800 0.025 0.000 1.254 239 F CA -2.567 55.443 58.000 0.016 0.000 1.181 239 F CB 0.788 39.795 39.000 0.012 0.000 1.082 239 F HN -0.021 nan 8.300 nan 0.000 0.510 240 P HA 0.042 nan 4.420 nan 0.000 0.267 240 P C -0.459 176.893 177.300 0.087 0.000 1.209 240 P CA 0.256 63.414 63.100 0.098 0.000 0.763 240 P CB 0.731 32.462 31.700 0.052 0.000 0.816 241 N N 3.777 122.538 118.700 0.101 0.000 2.707 241 N HA 0.267 5.006 4.740 -0.002 0.000 0.235 241 N C -0.258 175.331 175.510 0.130 0.000 1.028 241 N CA -0.055 53.057 53.050 0.105 0.000 0.906 241 N CB 0.978 39.508 38.487 0.072 0.000 1.131 241 N HN 0.348 nan 8.380 nan 0.000 0.509 242 K N 0.884 121.383 120.400 0.164 0.000 2.532 242 K HA 0.206 4.525 4.320 -0.002 0.000 0.265 242 K C -1.414 175.295 176.600 0.181 0.000 0.948 242 K CA -0.743 55.639 56.287 0.158 0.000 0.842 242 K CB 2.204 34.788 32.500 0.138 0.000 1.392 242 K HN 0.178 nan 8.250 nan 0.000 0.436 243 Y N 2.651 122.964 120.300 0.021 0.000 2.627 243 Y HA 0.218 4.770 4.550 0.003 0.000 0.347 243 Y C -0.815 175.086 175.900 0.001 0.000 1.099 243 Y CA -0.467 57.643 58.100 0.016 0.000 1.408 243 Y CB 0.237 38.702 38.460 0.009 0.000 1.247 243 Y HN 0.131 nan 8.280 nan 0.000 0.506 244 V N 6.638 126.402 119.914 -0.249 0.000 2.406 244 V HA 0.472 4.591 4.120 -0.002 0.000 0.272 244 V C -0.158 175.642 176.094 -0.489 0.000 1.043 244 V CA 0.061 62.182 62.300 -0.297 0.000 0.915 244 V CB 0.474 32.233 31.823 -0.107 0.000 0.988 244 V HN 0.832 nan 8.190 nan 0.000 0.466 245 S N 4.740 120.144 115.700 -0.493 0.000 2.638 245 S HA 0.717 5.186 4.470 -0.002 0.000 0.274 245 S C -0.899 173.583 174.600 -0.196 0.000 1.157 245 S CA -0.820 57.142 58.200 -0.396 0.000 0.826 245 S CB 1.991 64.829 63.200 -0.603 0.000 1.139 245 S HN 0.700 nan 8.310 nan 0.000 0.474 246 I N 1.386 121.887 120.570 -0.115 0.000 2.328 246 I HA 0.501 4.670 4.170 -0.002 0.000 0.287 246 I C -0.814 175.293 176.117 -0.017 0.000 1.012 246 I CA -0.449 60.812 61.300 -0.065 0.000 1.195 246 I CB 0.468 38.418 38.000 -0.084 0.000 1.350 246 I HN 0.596 nan 8.210 nan 0.000 0.464 247 K N 5.019 125.425 120.400 0.011 0.000 2.208 247 K HA 0.548 4.867 4.320 -0.002 0.000 0.247 247 K C -0.662 175.977 176.600 0.066 0.000 0.953 247 K CA -0.868 55.441 56.287 0.038 0.000 0.837 247 K CB 1.939 34.461 32.500 0.036 0.000 1.131 247 K HN 0.438 nan 8.250 nan 0.000 0.431 248 T N 1.587 116.177 114.554 0.059 0.000 2.797 248 T HA 0.193 4.542 4.350 -0.002 0.000 0.279 248 T C -0.043 174.699 174.700 0.069 0.000 0.991 248 T CA -0.672 61.470 62.100 0.069 0.000 0.979 248 T CB 0.894 69.789 68.868 0.045 0.000 0.943 248 T HN 0.383 nan 8.240 nan 0.000 0.444 249 N N 1.464 120.223 118.700 0.097 0.000 2.399 249 N HA 0.199 4.938 4.740 -0.002 0.000 0.250 249 N C 1.365 176.901 175.510 0.044 0.000 1.272 249 N CA -0.438 52.655 53.050 0.071 0.000 0.928 249 N CB 0.475 39.034 38.487 0.120 0.000 1.158 249 N HN 0.510 nan 8.380 nan 0.000 0.463 250 L N 1.060 122.299 121.223 0.026 0.000 2.261 250 L HA -0.119 4.220 4.340 -0.002 0.000 0.216 250 L C 1.107 177.992 176.870 0.025 0.000 1.114 250 L CA 0.886 55.738 54.840 0.020 0.000 0.777 250 L CB -0.209 41.856 42.059 0.010 0.000 0.910 250 L HN 0.486 nan 8.230 nan 0.000 0.440 251 N N -0.495 118.227 118.700 0.036 0.000 2.383 251 N HA -0.069 4.670 4.740 -0.002 0.000 0.192 251 N C -0.183 175.351 175.510 0.040 0.000 1.141 251 N CA 0.378 53.451 53.050 0.038 0.000 0.851 251 N CB 0.035 38.552 38.487 0.049 0.000 0.976 251 N HN 0.161 nan 8.380 nan 0.000 0.465 252 D N 0.649 121.074 120.400 0.042 0.000 2.800 252 D HA -0.175 4.464 4.640 -0.002 0.000 0.232 252 D C -0.374 175.949 176.300 0.037 0.000 1.137 252 D CA 0.975 54.996 54.000 0.035 0.000 0.718 252 D CB -1.083 39.730 40.800 0.021 0.000 1.084 252 D HN 0.356 nan 8.370 nan 0.000 0.432 253 E N 0.473 120.716 120.200 0.072 0.000 2.156 253 E HA 0.333 4.682 4.350 -0.002 0.000 0.279 253 E C -0.261 176.387 176.600 0.080 0.000 0.965 253 E CA -0.507 55.932 56.400 0.064 0.000 0.789 253 E CB 0.890 30.684 29.700 0.157 0.000 1.098 253 E HN -0.002 nan 8.360 nan 0.000 0.397 254 K N 3.004 123.367 120.400 -0.061 0.000 2.234 254 K HA 0.322 4.641 4.320 -0.002 0.000 0.282 254 K C -1.008 175.460 176.600 -0.220 0.000 1.039 254 K CA -0.345 55.905 56.287 -0.061 0.000 0.928 254 K CB 0.793 33.245 32.500 -0.081 0.000 1.039 254 K HN 0.447 nan 8.250 nan 0.000 0.470 255 Y N 1.479 121.750 120.300 -0.048 0.000 2.442 255 Y HA 0.347 4.896 4.550 -0.002 0.000 0.344 255 Y C -0.006 175.848 175.900 -0.076 0.000 0.976 255 Y CA -0.936 57.130 58.100 -0.057 0.000 1.040 255 Y CB 1.326 39.758 38.460 -0.047 0.000 1.228 255 Y HN 0.373 nan 8.280 nan 0.000 0.451 256 I N 4.080 124.675 120.570 0.041 0.000 2.396 256 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 256 I C -0.711 175.400 176.117 -0.010 0.000 1.056 256 I CA -0.305 60.981 61.300 -0.025 0.000 1.365 256 I CB 0.305 38.265 38.000 -0.065 0.000 1.407 256 I HN 0.204 nan 8.210 nan 0.000 0.509 257 V N 7.885 127.763 119.914 -0.059 0.000 2.540 257 V HA 0.475 4.594 4.120 -0.002 0.000 0.302 257 V C -0.256 175.759 176.094 -0.131 0.000 1.035 257 V CA -0.571 61.686 62.300 -0.073 0.000 0.873 257 V CB 1.922 33.718 31.823 -0.045 0.000 0.992 257 V HN 0.416 nan 8.190 nan 0.000 0.428 258 I N 5.908 126.394 120.570 -0.140 0.000 2.418 258 I HA 0.550 4.719 4.170 -0.002 0.000 0.287 258 I C 0.066 176.113 176.117 -0.117 0.000 1.008 258 I CA 0.034 61.228 61.300 -0.176 0.000 1.104 258 I CB 1.468 39.267 38.000 -0.333 0.000 1.264 258 I HN 0.836 nan 8.210 nan 0.000 0.438 259 N N 0.000 118.677 118.700 -0.038 0.000 1.763 259 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 259 N CA 0.000 53.050 53.050 0.000 0.000 0.885 259 N CB 0.000 38.502 38.487 0.025 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667