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_H 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 0.000 176.340 176.600 -0.433 0.000 0.988 115 K CA 0.000 56.106 56.287 -0.301 0.000 0.838 115 K CB 0.000 32.320 32.500 -0.301 0.000 1.064 116 L N 1.928 122.976 121.223 -0.292 0.000 2.129 116 L HA -0.152 4.185 4.340 -0.004 0.000 0.212 116 L C 2.240 179.027 176.870 -0.138 0.000 1.087 116 L CA 2.048 56.739 54.840 -0.249 0.000 0.757 116 L CB -0.688 41.269 42.059 -0.169 0.000 0.896 116 L HN 0.295 nan 8.230 nan 0.000 0.434 117 H N -0.633 118.351 119.070 -0.143 0.000 2.333 117 H HA -0.071 4.482 4.556 -0.004 0.000 0.302 117 H C 2.197 177.501 175.328 -0.041 0.000 1.075 117 H CA 1.598 57.604 56.048 -0.070 0.000 1.348 117 H CB 0.285 30.022 29.762 -0.041 0.000 1.393 117 H HN 0.353 nan 8.280 nan 0.000 0.509 118 E N -0.201 120.031 120.200 0.053 0.000 2.110 118 E HA -0.141 4.206 4.350 -0.004 0.000 0.193 118 E C 2.109 178.776 176.600 0.110 0.000 0.988 118 E CA 1.229 57.687 56.400 0.096 0.000 0.804 118 E CB 0.043 29.842 29.700 0.165 0.000 0.745 118 E HN 0.524 nan 8.360 nan 0.000 0.458 119 I N 0.935 121.468 120.570 -0.063 0.000 2.163 119 I HA -0.273 3.894 4.170 -0.004 0.000 0.240 119 I C 2.544 178.735 176.117 0.124 0.000 1.081 119 I CA 1.154 62.460 61.300 0.011 0.000 1.353 119 I CB -0.173 37.615 38.000 -0.354 0.000 1.054 119 I HN -0.037 nan 8.210 nan 0.000 0.407 120 K N 0.808 121.194 120.400 -0.025 0.000 2.097 120 K HA -0.246 4.072 4.320 -0.004 0.000 0.206 120 K C 2.438 179.022 176.600 -0.027 0.000 1.049 120 K CA 1.841 58.109 56.287 -0.032 0.000 0.933 120 K CB -0.201 32.233 32.500 -0.109 0.000 0.717 120 K HN 0.350 nan 8.250 nan 0.000 0.442 121 Q N 0.834 120.595 119.800 -0.065 0.000 2.170 121 Q HA -0.208 4.130 4.340 -0.004 0.000 0.203 121 Q C 1.788 177.810 176.000 0.035 0.000 0.976 121 Q CA 2.052 57.834 55.803 -0.034 0.000 0.858 121 Q CB -0.539 28.187 28.738 -0.021 0.000 0.907 121 Q HN 0.658 nan 8.270 nan 0.000 0.433 122 E N -0.768 119.487 120.200 0.092 0.000 2.190 122 E HA 0.125 4.473 4.350 -0.004 0.000 0.191 122 E C 1.969 178.547 176.600 -0.036 0.000 0.978 122 E CA 0.372 56.802 56.400 0.050 0.000 0.839 122 E CB 0.118 29.884 29.700 0.111 0.000 0.787 122 E HN 0.645 nan 8.360 nan 0.000 0.473 123 L N 0.146 121.385 121.223 0.025 0.000 2.131 123 L HA -0.064 4.273 4.340 -0.004 0.000 0.206 123 L C 2.788 179.644 176.870 -0.023 0.000 1.087 123 L CA 1.335 56.134 54.840 -0.069 0.000 0.767 123 L CB -0.411 41.687 42.059 0.064 0.000 0.917 123 L HN 0.077 nan 8.230 nan 0.000 0.441 124 K N 0.115 120.554 120.400 0.066 0.000 2.025 124 K HA -0.227 4.091 4.320 -0.004 0.000 0.207 124 K C 1.645 178.281 176.600 0.060 0.000 1.049 124 K CA 1.830 58.181 56.287 0.105 0.000 0.933 124 K CB -1.165 31.369 32.500 0.057 0.000 0.714 124 K HN 0.316 nan 8.250 nan 0.000 0.438 125 D N 0.272 120.686 120.400 0.023 0.000 2.177 125 D HA -0.225 4.412 4.640 -0.004 0.000 0.189 125 D C 1.898 178.241 176.300 0.072 0.000 1.002 125 D CA 2.217 56.239 54.000 0.037 0.000 0.845 125 D CB -0.129 40.711 40.800 0.067 0.000 0.960 125 D HN 0.366 nan 8.370 nan 0.000 0.447 126 L N -1.015 120.208 121.223 0.001 0.000 2.083 126 L HA -0.048 4.290 4.340 -0.004 0.000 0.209 126 L C 1.641 178.508 176.870 -0.006 0.000 1.083 126 L CA 1.525 56.332 54.840 -0.056 0.000 0.752 126 L CB -0.601 41.274 42.059 -0.307 0.000 0.899 126 L HN -0.003 nan 8.230 nan 0.000 0.433 127 F N 0.065 120.052 119.950 0.061 0.000 2.802 127 F HA 0.120 4.644 4.527 -0.004 0.000 0.300 127 F C 1.640 177.485 175.800 0.075 0.000 1.168 127 F CA 0.426 58.483 58.000 0.095 0.000 1.433 127 F CB -0.498 38.537 39.000 0.058 0.000 1.115 127 F HN 0.211 nan 8.300 nan 0.000 0.582 128 S N -2.699 113.092 115.700 0.153 0.000 2.900 128 S HA 0.129 4.596 4.470 -0.004 0.000 0.253 128 S C 1.061 175.592 174.600 -0.114 0.000 1.029 128 S CA -0.235 57.974 58.200 0.015 0.000 1.096 128 S CB -0.126 63.045 63.200 -0.049 0.000 1.067 128 S HN 0.336 nan 8.310 nan 0.000 0.610 129 H N 1.131 120.237 119.070 0.060 0.000 2.592 129 H HA 0.408 4.961 4.556 -0.004 0.000 0.265 129 H C 0.541 175.893 175.328 0.039 0.000 0.955 129 H CA 0.706 56.772 56.048 0.029 0.000 1.175 129 H CB 0.796 30.559 29.762 0.001 0.000 1.433 129 H HN 0.379 nan 8.280 nan 0.000 0.537 130 L N 1.087 122.417 121.223 0.178 0.000 2.617 130 L HA 0.419 4.757 4.340 -0.004 0.000 0.259 130 L C -2.752 174.202 176.870 0.142 0.000 0.995 130 L CA -1.958 52.962 54.840 0.134 0.000 0.899 130 L CB 0.900 43.057 42.059 0.163 0.000 1.181 130 L HN -0.193 nan 8.230 nan 0.000 0.437 131 P HA 0.383 nan 4.420 nan 0.000 0.261 131 P C -1.234 175.950 177.300 -0.193 0.000 1.203 131 P CA 0.655 63.744 63.100 -0.019 0.000 0.767 131 P CB -0.101 31.562 31.700 -0.062 0.000 0.785 132 Y N 1.215 121.528 120.300 0.021 0.000 2.485 132 Y HA 0.325 4.872 4.550 -0.004 0.000 0.345 132 Y C 1.021 176.853 175.900 -0.112 0.000 0.998 132 Y CA -0.863 57.193 58.100 -0.074 0.000 1.059 132 Y CB 1.932 40.278 38.460 -0.189 0.000 1.234 132 Y HN 0.108 nan 8.280 nan 0.000 0.461 133 K N 3.122 123.541 120.400 0.032 0.000 2.054 133 K HA 0.212 4.529 4.320 -0.004 0.000 0.242 133 K C -1.144 175.419 176.600 -0.062 0.000 1.157 133 K CA 0.137 56.414 56.287 -0.016 0.000 1.079 133 K CB -0.372 32.117 32.500 -0.018 0.000 1.331 133 K HN 0.345 nan 8.250 nan 0.000 0.317 134 I N 3.326 123.837 120.570 -0.098 0.000 2.330 134 I HA 0.013 4.180 4.170 -0.004 0.000 0.289 134 I C 0.887 176.951 176.117 -0.088 0.000 1.001 134 I CA -0.370 60.820 61.300 -0.184 0.000 1.193 134 I CB 1.180 38.897 38.000 -0.472 0.000 1.345 134 I HN 0.441 nan 8.210 nan 0.000 0.461 135 N N 6.513 125.170 118.700 -0.071 0.000 2.420 135 N HA 0.003 4.740 4.740 -0.004 0.000 0.185 135 N C 0.125 175.622 175.510 -0.021 0.000 1.033 135 N CA 0.517 53.546 53.050 -0.034 0.000 0.879 135 N CB 0.035 38.507 38.487 -0.026 0.000 1.071 135 N HN 0.486 nan 8.380 nan 0.000 0.437 136 K N 0.670 121.055 120.400 -0.025 0.000 2.235 136 K HA 0.539 4.857 4.320 -0.004 0.000 0.266 136 K C -1.003 175.601 176.600 0.006 0.000 0.980 136 K CA -1.009 55.275 56.287 -0.006 0.000 0.849 136 K CB 2.262 34.761 32.500 -0.003 0.000 1.098 136 K HN -0.032 nan 8.250 nan 0.000 0.445 137 V N 2.236 122.167 119.914 0.028 0.000 2.380 137 V HA 0.339 4.456 4.120 -0.004 0.000 0.272 137 V C -1.384 174.727 176.094 0.029 0.000 1.011 137 V CA -0.303 62.031 62.300 0.056 0.000 0.826 137 V CB 0.699 32.602 31.823 0.133 0.000 1.040 137 V HN 0.949 nan 8.190 nan 0.000 0.441 138 E N 4.311 124.521 120.200 0.018 0.000 2.204 138 E HA 0.732 5.079 4.350 -0.004 0.000 0.276 138 E C -1.069 175.523 176.600 -0.012 0.000 0.974 138 E CA -0.935 55.466 56.400 0.001 0.000 0.815 138 E CB 2.712 32.414 29.700 0.004 0.000 1.119 138 E HN 0.522 nan 8.360 nan 0.000 0.393 139 V N 2.182 122.073 119.914 -0.037 0.000 2.483 139 V HA 0.477 4.594 4.120 -0.004 0.000 0.297 139 V C -0.523 175.525 176.094 -0.076 0.000 1.027 139 V CA -0.528 61.729 62.300 -0.072 0.000 0.855 139 V CB 1.353 33.105 31.823 -0.117 0.000 0.995 139 V HN 0.845 nan 8.190 nan 0.000 0.424 140 S N 4.556 120.215 115.700 -0.068 0.000 2.579 140 S HA 0.756 5.223 4.470 -0.004 0.000 0.272 140 S C -1.180 173.391 174.600 -0.049 0.000 1.141 140 S CA -0.813 57.357 58.200 -0.050 0.000 0.843 140 S CB 1.915 65.116 63.200 0.002 0.000 1.122 140 S HN 0.564 nan 8.310 nan 0.000 0.468 141 L N 2.740 123.933 121.223 -0.050 0.000 2.418 141 L HA 0.389 4.727 4.340 -0.004 0.000 0.274 141 L C 0.181 177.098 176.870 0.077 0.000 1.135 141 L CA 0.092 54.920 54.840 -0.020 0.000 0.870 141 L CB 0.177 42.217 42.059 -0.030 0.000 1.154 141 L HN 0.892 nan 8.230 nan 0.000 0.462 142 Y N 3.652 123.945 120.300 -0.012 0.000 2.506 142 Y HA 0.359 4.906 4.550 -0.005 0.000 0.287 142 Y C 0.491 176.407 175.900 0.026 0.000 1.147 142 Y CA 0.365 58.470 58.100 0.008 0.000 1.241 142 Y CB 0.651 39.119 38.460 0.014 0.000 1.279 142 Y HN 0.685 nan 8.280 nan 0.000 0.527 143 E N -0.545 119.697 120.200 0.070 0.000 2.456 143 E HA 0.318 4.665 4.350 -0.004 0.000 0.276 143 E C -2.744 173.906 176.600 0.084 0.000 0.981 143 E CA -2.796 53.608 56.400 0.007 0.000 0.814 143 E CB 1.745 31.492 29.700 0.077 0.000 1.382 143 E HN -0.188 nan 8.360 nan 0.000 0.459 144 P HA 0.016 nan 4.420 nan 0.000 0.258 144 P C 0.325 177.696 177.300 0.120 0.000 1.187 144 P CA 1.227 64.376 63.100 0.082 0.000 0.767 144 P CB -0.007 31.721 31.700 0.046 0.000 0.770 145 G N 1.811 110.716 108.800 0.175 0.000 2.148 145 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.254 145 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.254 145 G C -0.055 175.047 174.900 0.337 0.000 0.981 145 G CA -0.090 45.110 45.100 0.167 0.000 0.670 145 G HN 0.524 nan 8.290 nan 0.000 0.528 146 V N 0.958 121.078 119.914 0.343 0.000 2.531 146 V HA 0.658 4.775 4.120 -0.004 0.000 0.301 146 V C 0.345 176.562 176.094 0.204 0.000 1.034 146 V CA -0.885 61.585 62.300 0.283 0.000 0.865 146 V CB 1.951 33.932 31.823 0.264 0.000 0.995 146 V HN 0.281 nan 8.190 nan 0.000 0.424 147 L N 4.812 126.093 121.223 0.097 0.000 2.295 147 L HA 0.548 4.885 4.340 -0.004 0.000 0.285 147 L C -0.482 176.380 176.870 -0.014 0.000 1.035 147 L CA -0.761 54.056 54.840 -0.038 0.000 0.806 147 L CB 1.749 43.680 42.059 -0.214 0.000 1.214 147 L HN 0.499 nan 8.230 nan 0.000 0.426 148 L N 5.101 126.322 121.223 -0.003 0.000 2.281 148 L HA 0.440 4.777 4.340 -0.004 0.000 0.285 148 L C -0.517 176.324 176.870 -0.049 0.000 1.074 148 L CA 0.436 55.239 54.840 -0.062 0.000 0.817 148 L CB 0.529 42.570 42.059 -0.029 0.000 1.168 148 L HN 0.361 nan 8.230 nan 0.000 0.434 149 I N 5.017 125.561 120.570 -0.044 0.000 2.355 149 I HA 0.320 4.488 4.170 -0.004 0.000 0.288 149 I C -0.794 175.329 176.117 0.010 0.000 0.999 149 I CA -0.403 60.889 61.300 -0.014 0.000 1.163 149 I CB 1.440 39.441 38.000 0.000 0.000 1.316 149 I HN 0.540 nan 8.210 nan 0.000 0.454 150 D N 8.107 128.519 120.400 0.019 0.000 2.481 150 D HA 0.548 5.186 4.640 -0.004 0.000 0.246 150 D C -0.882 175.439 176.300 0.035 0.000 1.109 150 D CA -0.223 53.794 54.000 0.028 0.000 0.845 150 D CB 1.333 42.144 40.800 0.018 0.000 1.160 150 D HN 0.287 nan 8.370 nan 0.000 0.534 151 I N 2.655 123.247 120.570 0.038 0.000 2.465 151 I HA 0.411 4.579 4.170 -0.004 0.000 0.291 151 I C -0.135 175.970 176.117 -0.020 0.000 1.014 151 I CA -0.743 60.564 61.300 0.011 0.000 1.093 151 I CB 2.100 40.112 38.000 0.021 0.000 1.267 151 I HN 0.165 nan 8.210 nan 0.000 0.431 152 D N 2.790 123.162 120.400 -0.047 0.000 2.610 152 D HA 0.852 5.489 4.640 -0.004 0.000 0.271 152 D C -0.503 175.752 176.300 -0.076 0.000 1.174 152 D CA -0.032 53.938 54.000 -0.049 0.000 0.949 152 D CB 2.835 43.623 40.800 -0.020 0.000 1.430 152 D HN 0.802 nan 8.370 nan 0.000 0.467 153 G N -1.349 107.416 108.800 -0.059 0.000 2.369 153 G HA2 0.375 4.332 3.960 -0.004 0.000 0.293 153 G HA3 0.375 4.332 3.960 -0.004 0.000 0.293 153 G C 0.294 175.168 174.900 -0.042 0.000 1.301 153 G CA 0.654 45.720 45.100 -0.058 0.000 0.913 153 G HN 0.469 nan 8.290 nan 0.000 0.540 154 E N -0.791 119.390 120.200 -0.033 0.000 2.107 154 E HA 0.038 4.385 4.350 -0.004 0.000 0.191 154 E C 1.423 178.014 176.600 -0.015 0.000 0.982 154 E CA 1.879 58.267 56.400 -0.020 0.000 0.809 154 E CB -0.248 29.442 29.700 -0.015 0.000 0.756 154 E HN 0.451 nan 8.360 nan 0.000 0.459 155 D N -0.014 120.377 120.400 -0.014 0.000 2.538 155 D HA 0.053 4.691 4.640 -0.004 0.000 0.234 155 D C 1.707 177.997 176.300 -0.017 0.000 1.191 155 D CA 0.743 54.756 54.000 0.021 0.000 0.828 155 D CB 0.295 41.154 40.800 0.099 0.000 0.981 155 D HN 0.446 nan 8.370 nan 0.000 0.490 156 S N -0.301 115.368 115.700 -0.051 0.000 2.387 156 S HA -0.085 4.382 4.470 -0.004 0.000 0.226 156 S C 2.050 176.605 174.600 -0.075 0.000 1.026 156 S CA 0.727 58.880 58.200 -0.079 0.000 0.972 156 S CB 0.022 63.189 63.200 -0.056 0.000 0.814 156 S HN 0.165 nan 8.310 nan 0.000 0.477 157 A N 1.321 124.112 122.820 -0.048 0.000 2.119 157 A HA 0.343 4.661 4.320 -0.004 0.000 0.217 157 A C 2.126 179.677 177.584 -0.055 0.000 1.153 157 A CA 0.698 52.701 52.037 -0.057 0.000 0.692 157 A CB -0.662 18.323 19.000 -0.025 0.000 0.799 157 A HN 0.576 nan 8.150 nan 0.000 0.458 158 L N -0.957 120.257 121.223 -0.016 0.000 2.478 158 L HA 0.074 4.411 4.340 -0.004 0.000 0.223 158 L C 1.692 178.547 176.870 -0.026 0.000 1.140 158 L CA 0.367 55.227 54.840 0.033 0.000 0.842 158 L CB -0.101 42.052 42.059 0.155 0.000 0.953 158 L HN 0.367 nan 8.230 nan 0.000 0.452 159 L N -1.298 119.853 121.223 -0.120 0.000 2.616 159 L HA 0.099 4.437 4.340 -0.004 0.000 0.229 159 L C 1.954 178.708 176.870 -0.194 0.000 1.110 159 L CA 0.139 54.865 54.840 -0.190 0.000 0.884 159 L CB 0.379 42.299 42.059 -0.231 0.000 1.115 159 L HN 0.190 nan 8.230 nan 0.000 0.481 160 I N -0.421 120.015 120.570 -0.223 0.000 2.429 160 I HA 0.133 4.300 4.170 -0.004 0.000 0.247 160 I C 1.261 177.178 176.117 -0.333 0.000 1.099 160 I CA 0.688 61.771 61.300 -0.362 0.000 1.422 160 I CB -0.212 37.476 38.000 -0.519 0.000 1.112 160 I HN 0.283 nan 8.210 nan 0.000 0.430 161 G N 0.794 109.454 108.800 -0.235 0.000 2.814 161 G HA2 -0.176 3.781 3.960 -0.004 0.000 0.677 161 G HA3 -0.176 3.781 3.960 -0.004 0.000 0.677 161 G C -0.014 174.887 174.900 0.002 0.000 1.429 161 G CA -0.382 44.610 45.100 -0.179 0.000 0.868 161 G HN 0.550 nan 8.290 nan 0.000 0.553 162 E N 0.124 120.441 120.200 0.195 0.000 2.757 162 E HA 0.499 4.847 4.350 -0.004 0.000 0.238 162 E C 1.522 178.249 176.600 0.213 0.000 1.057 162 E CA 1.631 58.154 56.400 0.205 0.000 0.952 162 E CB -1.237 28.591 29.700 0.214 0.000 0.934 162 E HN 2.575 nan 8.360 nan 0.000 0.518 163 K N 1.239 121.721 120.400 0.137 0.000 3.069 163 K HA 0.051 4.368 4.320 -0.004 0.000 0.267 163 K C 2.003 178.715 176.600 0.186 0.000 1.082 163 K CA 1.686 58.065 56.287 0.153 0.000 0.782 163 K CB -2.585 29.995 32.500 0.134 0.000 1.230 163 K HN 2.574 nan 8.250 nan 0.000 0.488 164 G N -1.782 107.066 108.800 0.080 0.000 2.160 164 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.251 164 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.251 164 G C 0.802 175.773 174.900 0.117 0.000 1.008 164 G CA 1.189 46.277 45.100 -0.020 0.000 0.724 164 G HN 2.313 nan 8.290 nan 0.000 0.514 165 Y N 0.142 120.478 120.300 0.061 0.000 2.242 165 Y HA 0.126 4.674 4.550 -0.005 0.000 0.291 165 Y C 2.532 178.474 175.900 0.070 0.000 1.137 165 Y CA 1.741 59.887 58.100 0.076 0.000 1.181 165 Y CB -0.336 38.153 38.460 0.049 0.000 0.989 165 Y HN 0.261 nan 8.280 nan 0.000 0.527 166 R N -0.912 119.145 120.500 -0.738 0.000 2.115 166 R HA -0.113 4.225 4.340 -0.004 0.000 0.226 166 R C 2.096 178.267 176.300 -0.214 0.000 1.100 166 R CA 1.381 57.130 56.100 -0.585 0.000 0.980 166 R CB -0.707 29.216 30.300 -0.627 0.000 0.875 166 R HN 0.534 nan 8.270 nan 0.000 0.445 167 Y N 2.050 122.189 120.300 -0.268 0.000 2.181 167 Y HA -0.274 4.273 4.550 -0.005 0.000 0.288 167 Y C 2.340 178.244 175.900 0.006 0.000 1.146 167 Y CA 1.786 59.787 58.100 -0.165 0.000 1.164 167 Y CB -0.005 38.260 38.460 -0.325 0.000 0.982 167 Y HN -0.136 nan 8.280 nan 0.000 0.515 168 K N 0.283 120.778 120.400 0.158 0.000 2.026 168 K HA -0.155 4.162 4.320 -0.004 0.000 0.208 168 K C 2.255 178.986 176.600 0.219 0.000 1.048 168 K CA 1.273 57.695 56.287 0.224 0.000 0.929 168 K CB -0.476 32.228 32.500 0.340 0.000 0.713 168 K HN 0.371 nan 8.250 nan 0.000 0.439 169 A N 1.305 124.206 122.820 0.135 0.000 1.865 169 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 169 A C 2.043 179.676 177.584 0.081 0.000 1.191 169 A CA 1.396 53.505 52.037 0.120 0.000 0.623 169 A CB -0.744 18.300 19.000 0.073 0.000 0.826 169 A HN 0.316 nan 8.150 nan 0.000 0.444 170 L N 0.751 121.956 121.223 -0.031 0.000 2.042 170 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 170 L C 3.037 179.867 176.870 -0.068 0.000 1.076 170 L CA 2.479 57.283 54.840 -0.060 0.000 0.749 170 L CB -1.073 40.912 42.059 -0.122 0.000 0.893 170 L HN 0.651 nan 8.230 nan 0.000 0.432 171 S N -1.916 113.673 115.700 -0.185 0.000 2.383 171 S HA -0.217 4.250 4.470 -0.004 0.000 0.227 171 S C 2.153 176.704 174.600 -0.082 0.000 1.026 171 S CA 0.877 58.950 58.200 -0.212 0.000 0.981 171 S CB -0.820 62.139 63.200 -0.401 0.000 0.818 171 S HN 0.430 nan 8.310 nan 0.000 0.472 172 Y N 1.752 122.049 120.300 -0.004 0.000 2.145 172 Y HA 0.085 4.632 4.550 -0.005 0.000 0.286 172 Y C 2.428 178.412 175.900 0.139 0.000 1.145 172 Y CA 1.459 59.595 58.100 0.059 0.000 1.148 172 Y CB -0.404 38.079 38.460 0.039 0.000 0.981 172 Y HN 0.205 nan 8.280 nan 0.000 0.507 173 L N -0.790 120.586 121.223 0.255 0.000 2.093 173 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 173 L C 2.174 179.193 176.870 0.248 0.000 1.085 173 L CA 1.046 56.009 54.840 0.205 0.000 0.755 173 L CB -0.556 41.574 42.059 0.119 0.000 0.904 173 L HN 0.282 nan 8.230 nan 0.000 0.435 174 L N -1.575 119.782 121.223 0.224 0.000 2.056 174 L HA -0.227 4.110 4.340 -0.004 0.000 0.207 174 L C 2.503 179.504 176.870 0.217 0.000 1.078 174 L CA 1.170 56.171 54.840 0.267 0.000 0.749 174 L CB -0.495 41.657 42.059 0.156 0.000 0.901 174 L HN 0.162 nan 8.230 nan 0.000 0.433 175 F N 1.438 121.423 119.950 0.058 0.000 2.069 175 F HA -0.252 4.272 4.527 -0.004 0.000 0.298 175 F C 2.381 178.246 175.800 0.109 0.000 1.113 175 F CA 1.729 59.748 58.000 0.032 0.000 1.214 175 F CB -0.257 38.697 39.000 -0.078 0.000 0.978 175 F HN 0.111 nan 8.300 nan 0.000 0.474 176 N N -0.634 118.246 118.700 0.300 0.000 2.364 176 N HA -0.202 4.536 4.740 -0.004 0.000 0.183 176 N C 1.369 176.985 175.510 0.176 0.000 1.022 176 N CA 1.282 54.464 53.050 0.221 0.000 0.883 176 N CB -0.684 37.960 38.487 0.262 0.000 0.965 176 N HN 0.611 nan 8.380 nan 0.000 0.438 177 W N 1.141 122.440 121.300 -0.002 0.000 2.601 177 W HA 0.267 4.924 4.660 -0.005 0.000 0.292 177 W C 1.798 178.298 176.519 -0.032 0.000 1.153 177 W CA 0.306 57.641 57.345 -0.017 0.000 1.448 177 W CB -0.706 28.762 29.460 0.013 0.000 1.113 177 W HN -0.149 nan 8.180 nan 0.000 0.548 178 I N 0.075 120.468 120.570 -0.294 0.000 2.353 178 I HA -0.265 3.902 4.170 -0.004 0.000 0.248 178 I C 2.824 178.806 176.117 -0.225 0.000 1.119 178 I CA 1.556 62.620 61.300 -0.393 0.000 1.417 178 I CB -0.831 36.953 38.000 -0.361 0.000 1.078 178 I HN 0.115 nan 8.210 nan 0.000 0.421 179 H N 1.544 120.341 119.070 -0.455 0.000 2.326 179 H HA -0.088 4.466 4.556 -0.004 0.000 0.301 179 H C -0.446 174.676 175.328 -0.342 0.000 1.081 179 H CA 1.892 57.621 56.048 -0.531 0.000 1.334 179 H CB -0.828 28.200 29.762 -1.224 0.000 1.385 179 H HN 0.147 nan 8.280 nan 0.000 0.504 180 P HA -0.118 nan 4.420 nan 0.000 0.216 180 P C 1.741 178.898 177.300 -0.238 0.000 1.153 180 P CA 2.397 65.387 63.100 -0.184 0.000 0.848 180 P CB -0.257 31.399 31.700 -0.073 0.000 0.787 181 T N -3.486 110.884 114.554 -0.307 0.000 2.937 181 T HA -0.089 4.259 4.350 -0.004 0.000 0.260 181 T C 1.407 175.733 174.700 -0.623 0.000 1.051 181 T CA 0.981 62.780 62.100 -0.502 0.000 1.141 181 T CB -0.753 67.775 68.868 -0.566 0.000 0.879 181 T HN 0.070 nan 8.240 nan 0.000 0.459 182 Y N 0.183 120.369 120.300 -0.189 0.000 2.430 182 Y HA 0.489 5.036 4.550 -0.004 0.000 0.248 182 Y C 2.018 177.820 175.900 -0.164 0.000 1.108 182 Y CA -0.262 57.778 58.100 -0.101 0.000 1.264 182 Y CB 0.624 39.068 38.460 -0.028 0.000 1.172 182 Y HN 0.370 nan 8.280 nan 0.000 0.520 183 G N -0.249 108.405 108.800 -0.245 0.000 2.157 183 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.248 183 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.248 183 G C -0.460 174.111 174.900 -0.549 0.000 0.979 183 G CA -0.259 44.532 45.100 -0.515 0.000 0.650 183 G HN 0.331 nan 8.290 nan 0.000 0.529 184 Y N 1.635 121.835 120.300 -0.167 0.000 2.360 184 Y HA 0.591 5.138 4.550 -0.004 0.000 0.337 184 Y C 1.121 177.102 175.900 0.134 0.000 1.039 184 Y CA -0.168 57.929 58.100 -0.006 0.000 1.109 184 Y CB 1.745 40.185 38.460 -0.035 0.000 1.201 184 Y HN 0.333 nan 8.280 nan 0.000 0.458 185 S N 2.865 118.803 115.700 0.398 0.000 2.655 185 S HA 0.619 5.086 4.470 -0.004 0.000 0.265 185 S C -0.624 174.122 174.600 0.243 0.000 1.240 185 S CA -0.669 57.742 58.200 0.352 0.000 0.986 185 S CB 0.979 64.386 63.200 0.345 0.000 0.985 185 S HN 0.413 nan 8.310 nan 0.000 0.562 186 I N 0.730 121.430 120.570 0.217 0.000 2.608 186 I HA 0.482 4.649 4.170 -0.004 0.000 0.295 186 I C -0.026 176.108 176.117 0.029 0.000 1.049 186 I CA -0.546 60.815 61.300 0.101 0.000 1.063 186 I CB 1.934 39.995 38.000 0.101 0.000 1.248 186 I HN 0.835 nan 8.210 nan 0.000 0.424 187 R N 5.531 126.010 120.500 -0.034 0.000 2.388 187 R HA 0.559 4.896 4.340 -0.004 0.000 0.314 187 R C -1.724 174.529 176.300 -0.078 0.000 0.959 187 R CA -0.653 55.384 56.100 -0.105 0.000 0.851 187 R CB 1.421 31.530 30.300 -0.318 0.000 1.168 187 R HN 0.485 nan 8.270 nan 0.000 0.472 188 L N 3.305 124.519 121.223 -0.015 0.000 2.289 188 L HA 0.493 4.830 4.340 -0.004 0.000 0.285 188 L C -1.020 175.973 176.870 0.204 0.000 1.049 188 L CA -0.083 54.775 54.840 0.030 0.000 0.804 188 L CB 1.540 43.526 42.059 -0.121 0.000 1.195 188 L HN 0.667 nan 8.230 nan 0.000 0.428 189 E N 4.746 125.044 120.200 0.164 0.000 2.246 189 E HA 0.561 4.908 4.350 -0.004 0.000 0.266 189 E C -1.682 175.027 176.600 0.182 0.000 0.880 189 E CA -0.239 56.277 56.400 0.193 0.000 0.762 189 E CB 1.097 30.839 29.700 0.069 0.000 1.180 189 E HN 0.560 nan 8.360 nan 0.000 0.416 190 I N 4.389 125.096 120.570 0.229 0.000 2.410 190 I HA 0.336 4.503 4.170 -0.004 0.000 0.286 190 I C 0.695 176.868 176.117 0.093 0.000 1.009 190 I CA -0.549 60.828 61.300 0.129 0.000 1.111 190 I CB 1.358 39.429 38.000 0.119 0.000 1.262 190 I HN 0.794 nan 8.210 nan 0.000 0.443 191 S N 4.526 120.255 115.700 0.049 0.000 4.112 191 S HA -0.307 4.160 4.470 -0.004 0.000 0.602 191 S C 1.011 175.642 174.600 0.052 0.000 1.939 191 S CA 2.173 60.397 58.200 0.040 0.000 4.230 191 S CB -0.917 62.304 63.200 0.035 0.000 0.245 191 S HN 0.749 nan 8.310 nan 0.000 0.530 192 T N 0.825 115.412 114.554 0.056 0.000 3.182 192 T HA 0.324 4.671 4.350 -0.004 0.000 0.277 192 T C 0.735 175.448 174.700 0.020 0.000 1.013 192 T CA 0.560 62.678 62.100 0.029 0.000 0.900 192 T CB -0.132 68.742 68.868 0.010 0.000 1.098 192 T HN 0.454 nan 8.240 nan 0.000 0.543 193 F N 2.246 122.133 119.950 -0.106 0.000 2.043 193 F HA -0.125 4.399 4.527 -0.005 0.000 0.297 193 F C 1.850 177.510 175.800 -0.234 0.000 1.121 193 F CA 1.358 59.246 58.000 -0.187 0.000 1.199 193 F CB -0.260 38.576 39.000 -0.274 0.000 0.968 193 F HN 0.143 nan 8.300 nan 0.000 0.478 194 L N 0.453 121.521 121.223 -0.259 0.000 2.046 194 L HA -0.217 4.120 4.340 -0.004 0.000 0.208 194 L C 2.572 179.300 176.870 -0.237 0.000 1.077 194 L CA 2.241 56.890 54.840 -0.318 0.000 0.747 194 L CB -1.544 40.480 42.059 -0.060 0.000 0.896 194 L HN 0.462 nan 8.230 nan 0.000 0.432 195 Q N -0.041 119.675 119.800 -0.140 0.000 2.170 195 Q HA -0.254 4.083 4.340 -0.004 0.000 0.203 195 Q C 1.778 177.703 176.000 -0.125 0.000 0.976 195 Q CA 2.007 57.752 55.803 -0.096 0.000 0.858 195 Q CB -1.284 27.426 28.738 -0.046 0.000 0.907 195 Q HN 0.746 nan 8.270 nan 0.000 0.433 196 N N -0.443 118.150 118.700 -0.178 0.000 2.106 196 N HA -0.153 4.585 4.740 -0.004 0.000 0.188 196 N C 2.106 177.476 175.510 -0.233 0.000 1.029 196 N CA 1.012 53.953 53.050 -0.182 0.000 0.848 196 N CB 0.064 38.440 38.487 -0.184 0.000 1.007 196 N HN 0.422 nan 8.380 nan 0.000 0.423 197 Q N 1.218 120.790 119.800 -0.378 0.000 2.124 197 Q HA -0.132 4.205 4.340 -0.004 0.000 0.202 197 Q C 1.602 177.480 176.000 -0.203 0.000 0.977 197 Q CA 1.227 56.814 55.803 -0.360 0.000 0.850 197 Q CB -0.242 28.163 28.738 -0.555 0.000 0.901 197 Q HN 0.535 nan 8.270 nan 0.000 0.429 198 E N 0.344 120.443 120.200 -0.167 0.000 2.150 198 E HA -0.148 4.199 4.350 -0.004 0.000 0.193 198 E C 2.242 178.802 176.600 -0.067 0.000 0.985 198 E CA 1.474 57.820 56.400 -0.091 0.000 0.814 198 E CB 0.032 29.694 29.700 -0.063 0.000 0.752 198 E HN 0.385 nan 8.360 nan 0.000 0.466 199 K N 0.822 121.176 120.400 -0.076 0.000 2.062 199 K HA -0.036 4.281 4.320 -0.004 0.000 0.205 199 K C 2.104 178.674 176.600 -0.051 0.000 1.051 199 K CA 1.068 57.322 56.287 -0.054 0.000 0.941 199 K CB -1.025 31.444 32.500 -0.052 0.000 0.719 199 K HN -0.043 nan 8.250 nan 0.000 0.440 200 V N 1.033 120.905 119.914 -0.071 0.000 2.295 200 V HA -0.287 3.830 4.120 -0.004 0.000 0.246 200 V C 2.660 178.725 176.094 -0.048 0.000 1.049 200 V CA 2.370 64.633 62.300 -0.061 0.000 1.024 200 V CB -0.379 31.395 31.823 -0.082 0.000 0.648 200 V HN 0.697 nan 8.190 nan 0.000 0.447 201 M N -0.348 119.217 119.600 -0.057 0.000 2.213 201 M HA -0.195 4.282 4.480 -0.004 0.000 0.263 201 M C 1.777 178.065 176.300 -0.021 0.000 1.062 201 M CA 1.792 57.068 55.300 -0.040 0.000 1.105 201 M CB -0.342 32.230 32.600 -0.047 0.000 1.385 201 M HN 0.283 nan 8.290 nan 0.000 0.417 202 D N 0.123 120.510 120.400 -0.021 0.000 2.218 202 D HA -0.121 4.516 4.640 -0.004 0.000 0.204 202 D C 1.749 178.050 176.300 0.001 0.000 0.976 202 D CA 1.823 55.819 54.000 -0.007 0.000 0.853 202 D CB -0.105 40.690 40.800 -0.009 0.000 0.939 202 D HN 0.479 nan 8.370 nan 0.000 0.481 203 T N 0.969 115.520 114.554 -0.005 0.000 2.612 203 T HA -0.202 4.145 4.350 -0.004 0.000 0.259 203 T C 1.984 176.690 174.700 0.011 0.000 1.065 203 T CA 1.418 63.519 62.100 0.002 0.000 1.167 203 T CB -0.580 68.286 68.868 -0.004 0.000 0.863 203 T HN 0.349 nan 8.240 nan 0.000 0.407 204 Q N 1.232 121.037 119.800 0.008 0.000 2.197 204 Q HA -0.041 4.297 4.340 -0.004 0.000 0.207 204 Q C 2.322 178.339 176.000 0.028 0.000 0.984 204 Q CA 1.238 57.050 55.803 0.016 0.000 0.869 204 Q CB -0.721 28.022 28.738 0.009 0.000 0.906 204 Q HN 0.389 nan 8.270 nan 0.000 0.426 205 L N 0.375 121.614 121.223 0.027 0.000 2.217 205 L HA -0.140 4.197 4.340 -0.004 0.000 0.211 205 L C 2.149 179.061 176.870 0.070 0.000 1.107 205 L CA 1.000 55.867 54.840 0.045 0.000 0.783 205 L CB 0.033 42.113 42.059 0.034 0.000 0.919 205 L HN 0.197 nan 8.230 nan 0.000 0.442 206 Q N -1.473 118.360 119.800 0.055 0.000 2.245 206 Q HA -0.098 4.239 4.340 -0.004 0.000 0.201 206 Q C 2.357 178.405 176.000 0.079 0.000 0.955 206 Q CA 1.238 57.081 55.803 0.067 0.000 0.870 206 Q CB -0.185 28.577 28.738 0.040 0.000 0.945 206 Q HN 0.426 nan 8.270 nan 0.000 0.461 207 S N 0.288 116.024 115.700 0.060 0.000 2.402 207 S HA -0.074 4.393 4.470 -0.004 0.000 0.229 207 S C 1.984 176.624 174.600 0.067 0.000 1.021 207 S CA 0.744 58.977 58.200 0.055 0.000 0.974 207 S CB 0.077 63.299 63.200 0.037 0.000 0.800 207 S HN 0.165 nan 8.310 nan 0.000 0.484 208 V N 1.695 121.653 119.914 0.073 0.000 2.283 208 V HA -0.084 4.034 4.120 -0.004 0.000 0.243 208 V C 2.172 178.333 176.094 0.112 0.000 1.039 208 V CA 1.666 64.005 62.300 0.065 0.000 1.016 208 V CB -0.619 31.236 31.823 0.053 0.000 0.650 208 V HN 0.467 nan 8.190 nan 0.000 0.449 209 I N -0.243 120.463 120.570 0.227 0.000 2.399 209 I HA -0.317 3.851 4.170 -0.004 0.000 0.254 209 I C 2.343 178.740 176.117 0.466 0.000 1.146 209 I CA 1.890 63.470 61.300 0.467 0.000 1.412 209 I CB -0.176 38.048 38.000 0.374 0.000 1.076 209 I HN 0.350 nan 8.210 nan 0.000 0.432 210 M N -0.799 118.958 119.600 0.261 0.000 2.510 210 M HA -0.057 4.420 4.480 -0.004 0.000 0.256 210 M C 1.763 178.152 176.300 0.148 0.000 1.132 210 M CA 1.098 56.524 55.300 0.210 0.000 1.105 210 M CB 0.072 32.743 32.600 0.120 0.000 1.375 210 M HN 0.047 nan 8.290 nan 0.000 0.477 211 T N 0.213 114.825 114.554 0.097 0.000 2.978 211 T HA 0.019 4.366 4.350 -0.004 0.000 0.262 211 T C 1.525 176.224 174.700 -0.000 0.000 1.063 211 T CA 0.951 63.074 62.100 0.038 0.000 1.140 211 T CB 0.060 68.931 68.868 0.007 0.000 0.886 211 T HN 0.236 nan 8.240 nan 0.000 0.470 212 V N 0.679 120.564 119.914 -0.048 0.000 3.380 212 V HA -0.003 4.115 4.120 -0.004 0.000 0.268 212 V C 1.586 177.582 176.094 -0.163 0.000 1.168 212 V CA 1.377 63.534 62.300 -0.239 0.000 1.156 212 V CB -0.677 30.727 31.823 -0.697 0.000 0.785 212 V HN 0.583 nan 8.190 nan 0.000 0.487 213 H N -0.359 118.772 119.070 0.103 0.000 2.729 213 H HA 0.248 4.802 4.556 -0.003 0.000 0.263 213 H C 2.232 177.599 175.328 0.067 0.000 0.961 213 H CA 0.870 56.996 56.048 0.129 0.000 1.217 213 H CB 0.522 30.380 29.762 0.161 0.000 1.447 213 H HN 0.504 nan 8.280 nan 0.000 0.496 214 E N 0.533 120.827 120.200 0.157 0.000 2.447 214 E HA 0.163 4.510 4.350 -0.004 0.000 0.195 214 E C 1.438 178.067 176.600 0.048 0.000 1.028 214 E CA 0.931 57.385 56.400 0.089 0.000 0.876 214 E CB 0.149 29.890 29.700 0.069 0.000 0.885 214 E HN 0.220 nan 8.360 nan 0.000 0.500 215 V N -2.034 117.896 119.914 0.027 0.000 3.102 215 V HA 0.534 4.652 4.120 -0.004 0.000 0.225 215 V C 2.125 178.206 176.094 -0.023 0.000 1.301 215 V CA 0.866 63.164 62.300 -0.003 0.000 1.308 215 V CB 0.981 32.792 31.823 -0.021 0.000 1.129 215 V HN 0.801 nan 8.190 nan 0.000 0.502 216 G N 0.302 109.066 108.800 -0.060 0.000 2.278 216 G HA2 -0.032 3.925 3.960 -0.004 0.000 0.210 216 G HA3 -0.032 3.925 3.960 -0.004 0.000 0.210 216 G C 0.242 175.053 174.900 -0.148 0.000 1.000 216 G CA 0.429 45.469 45.100 -0.100 0.000 0.635 216 G HN 0.950 nan 8.290 nan 0.000 0.495 217 K N 0.207 120.534 120.400 -0.123 0.000 2.270 217 K HA 0.947 5.264 4.320 -0.004 0.000 0.255 217 K C 0.240 176.758 176.600 -0.136 0.000 0.936 217 K CA 0.440 56.652 56.287 -0.125 0.000 0.809 217 K CB 2.029 34.480 32.500 -0.081 0.000 1.131 217 K HN 1.931 nan 8.250 nan 0.000 0.427 218 G N -0.108 108.600 108.800 -0.154 0.000 2.645 218 G HA2 0.637 4.595 3.960 -0.004 0.000 0.292 218 G HA3 0.637 4.595 3.960 -0.004 0.000 0.292 218 G C -1.601 173.236 174.900 -0.105 0.000 1.415 218 G CA -0.251 44.770 45.100 -0.132 0.000 0.785 218 G HN 0.932 nan 8.290 nan 0.000 0.483 219 Q N -0.783 118.981 119.800 -0.061 0.000 2.541 219 Q HA 0.484 4.821 4.340 -0.004 0.000 0.259 219 Q C -2.126 173.913 176.000 0.065 0.000 0.974 219 Q CA -0.707 55.092 55.803 -0.007 0.000 0.955 219 Q CB 1.990 30.689 28.738 -0.065 0.000 1.517 219 Q HN 0.969 nan 8.270 nan 0.000 0.412 220 M N 3.093 122.776 119.600 0.137 0.000 2.421 220 M HA 0.486 4.963 4.480 -0.004 0.000 0.287 220 M C -1.757 174.631 176.300 0.146 0.000 1.183 220 M CA -0.688 54.699 55.300 0.145 0.000 0.916 220 M CB 2.394 35.024 32.600 0.051 0.000 1.701 220 M HN 0.672 nan 8.290 nan 0.000 0.470 221 K N 2.718 123.127 120.400 0.016 0.000 2.451 221 K HA 0.320 4.637 4.320 -0.004 0.000 0.280 221 K C -0.278 176.163 176.600 -0.265 0.000 1.020 221 K CA 0.222 56.243 56.287 -0.443 0.000 1.008 221 K CB 0.720 32.931 32.500 -0.481 0.000 0.917 221 K HN 0.816 nan 8.250 nan 0.000 0.478 222 A N 6.694 129.330 122.820 -0.306 0.000 2.545 222 A HA 0.142 4.460 4.320 -0.004 0.000 0.253 222 A C -2.142 175.346 177.584 -0.160 0.000 1.074 222 A CA -0.913 51.003 52.037 -0.202 0.000 0.760 222 A CB -0.413 18.466 19.000 -0.200 0.000 1.005 222 A HN 0.501 nan 8.150 nan 0.000 0.506 223 P HA 0.220 nan 4.420 nan 0.000 0.274 223 P C -0.511 176.768 177.300 -0.036 0.000 1.256 223 P CA -0.487 62.570 63.100 -0.072 0.000 0.795 223 P CB 0.468 32.132 31.700 -0.060 0.000 1.038 224 D N -0.644 119.766 120.400 0.017 0.000 2.351 224 D HA 0.401 5.039 4.640 -0.004 0.000 0.251 224 D C 1.119 177.509 176.300 0.150 0.000 1.137 224 D CA 1.289 55.341 54.000 0.086 0.000 0.879 224 D CB -0.008 40.862 40.800 0.117 0.000 1.181 224 D HN 0.620 nan 8.370 nan 0.000 0.448 225 G N 2.090 111.019 108.800 0.215 0.000 2.574 225 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.286 225 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.286 225 G C 1.188 176.203 174.900 0.192 0.000 1.212 225 G CA 0.583 45.859 45.100 0.293 0.000 0.979 225 G HN 1.093 nan 8.290 nan 0.000 0.557 226 V N -0.895 119.103 119.914 0.141 0.000 3.305 226 V HA 0.192 4.309 4.120 -0.004 0.000 0.269 226 V C 2.819 179.002 176.094 0.148 0.000 1.157 226 V CA 2.225 64.635 62.300 0.183 0.000 1.157 226 V CB -0.506 31.345 31.823 0.045 0.000 0.772 226 V HN 0.566 nan 8.190 nan 0.000 0.498 227 L N 1.033 122.311 121.223 0.091 0.000 2.079 227 L HA -0.139 4.198 4.340 -0.004 0.000 0.210 227 L C 2.788 179.633 176.870 -0.041 0.000 1.081 227 L CA 2.565 57.418 54.840 0.022 0.000 0.752 227 L CB -1.305 40.755 42.059 0.002 0.000 0.896 227 L HN 0.344 nan 8.230 nan 0.000 0.433 228 T N -1.686 112.790 114.554 -0.130 0.000 2.720 228 T HA -0.232 4.115 4.350 -0.004 0.000 0.268 228 T C 1.699 176.192 174.700 -0.344 0.000 1.037 228 T CA 1.782 63.694 62.100 -0.313 0.000 1.144 228 T CB -0.382 68.158 68.868 -0.547 0.000 0.864 228 T HN 0.295 nan 8.240 nan 0.000 0.444 229 Y N 0.425 120.700 120.300 -0.041 0.000 2.337 229 Y HA 0.181 4.727 4.550 -0.005 0.000 0.293 229 Y C 2.192 178.078 175.900 -0.024 0.000 1.123 229 Y CA 0.250 58.321 58.100 -0.048 0.000 1.201 229 Y CB -0.395 38.010 38.460 -0.091 0.000 1.011 229 Y HN 0.180 nan 8.280 nan 0.000 0.545 230 I N -0.305 120.328 120.570 0.105 0.000 2.252 230 I HA -0.286 3.882 4.170 -0.004 0.000 0.245 230 I C 2.589 178.728 176.117 0.037 0.000 1.102 230 I CA 1.124 62.465 61.300 0.068 0.000 1.385 230 I CB -0.545 37.486 38.000 0.051 0.000 1.064 230 I HN 0.191 nan 8.210 nan 0.000 0.414 231 A N 0.937 123.759 122.820 0.003 0.000 1.933 231 A HA -0.154 4.164 4.320 -0.004 0.000 0.218 231 A C 2.322 179.906 177.584 0.001 0.000 1.175 231 A CA 1.357 53.390 52.037 -0.007 0.000 0.628 231 A CB -0.788 18.189 19.000 -0.038 0.000 0.814 231 A HN 0.356 nan 8.150 nan 0.000 0.444 232 L N -0.565 120.648 121.223 -0.016 0.000 1.994 232 L HA -0.228 4.109 4.340 -0.004 0.000 0.208 232 L C 3.263 180.153 176.870 0.033 0.000 1.071 232 L CA 2.052 56.889 54.840 -0.006 0.000 0.745 232 L CB -0.569 41.483 42.059 -0.013 0.000 0.892 232 L HN 0.511 nan 8.230 nan 0.000 0.431 233 K N 0.467 120.898 120.400 0.051 0.000 2.063 233 K HA -0.223 4.094 4.320 -0.004 0.000 0.208 233 K C 2.046 178.676 176.600 0.049 0.000 1.048 233 K CA 1.888 58.209 56.287 0.056 0.000 0.928 233 K CB -0.699 31.841 32.500 0.067 0.000 0.713 233 K HN 0.352 nan 8.250 nan 0.000 0.442 234 K N -0.229 120.199 120.400 0.047 0.000 2.097 234 K HA 0.126 4.443 4.320 -0.004 0.000 0.205 234 K C 2.225 178.858 176.600 0.055 0.000 1.050 234 K CA 1.261 57.572 56.287 0.040 0.000 0.938 234 K CB -0.158 32.364 32.500 0.036 0.000 0.718 234 K HN 0.283 nan 8.250 nan 0.000 0.442 235 L N 0.093 121.371 121.223 0.091 0.000 2.240 235 L HA -0.066 4.271 4.340 -0.004 0.000 0.211 235 L C 2.171 179.169 176.870 0.213 0.000 1.106 235 L CA 0.784 55.739 54.840 0.192 0.000 0.793 235 L CB -0.070 42.081 42.059 0.152 0.000 0.927 235 L HN 0.059 nan 8.230 nan 0.000 0.446 236 R N -0.339 120.228 120.500 0.111 0.000 2.276 236 R HA -0.105 4.232 4.340 -0.004 0.000 0.203 236 R C 2.093 178.439 176.300 0.077 0.000 1.017 236 R CA 0.621 56.779 56.100 0.097 0.000 1.010 236 R CB 0.103 30.438 30.300 0.059 0.000 0.900 236 R HN 0.202 nan 8.270 nan 0.000 0.469 237 K N -0.482 119.942 120.400 0.041 0.000 2.244 237 K HA 0.114 4.431 4.320 -0.004 0.000 0.200 237 K C 1.669 178.222 176.600 -0.079 0.000 1.052 237 K CA 0.703 56.988 56.287 -0.005 0.000 0.980 237 K CB 0.236 32.732 32.500 -0.006 0.000 0.838 237 K HN 0.092 nan 8.250 nan 0.000 0.481 238 A N -0.021 122.686 122.820 -0.189 0.000 2.119 238 A HA 0.032 4.349 4.320 -0.004 0.000 0.217 238 A C 0.627 177.844 177.584 -0.612 0.000 1.153 238 A CA 0.788 52.513 52.037 -0.521 0.000 0.692 238 A CB -0.046 18.404 19.000 -0.918 0.000 0.799 238 A HN 0.321 nan 8.150 nan 0.000 0.458 239 F N -0.825 119.135 119.950 0.017 0.000 2.811 239 F HA 0.244 4.768 4.527 -0.003 0.000 0.342 239 F C -2.589 173.216 175.800 0.008 0.000 1.203 239 F CA -2.799 55.195 58.000 -0.010 0.000 1.173 239 F CB 0.969 39.943 39.000 -0.042 0.000 1.094 239 F HN 0.000 nan 8.300 nan 0.000 0.510 240 P HA 0.103 nan 4.420 nan 0.000 0.276 240 P C -0.448 176.917 177.300 0.107 0.000 1.243 240 P CA 0.123 63.287 63.100 0.108 0.000 0.768 240 P CB 0.850 32.590 31.700 0.067 0.000 0.856 241 N N 3.740 122.508 118.700 0.113 0.000 2.707 241 N HA 0.292 5.029 4.740 -0.004 0.000 0.235 241 N C -0.418 175.160 175.510 0.114 0.000 1.028 241 N CA -0.063 53.049 53.050 0.103 0.000 0.906 241 N CB 0.745 39.277 38.487 0.074 0.000 1.131 241 N HN 0.349 nan 8.380 nan 0.000 0.509 242 K N 1.090 121.571 120.400 0.137 0.000 2.557 242 K HA 0.141 4.458 4.320 -0.004 0.000 0.261 242 K C -1.431 175.253 176.600 0.141 0.000 0.932 242 K CA -0.714 55.642 56.287 0.115 0.000 0.829 242 K CB 2.011 34.541 32.500 0.051 0.000 1.358 242 K HN 0.197 nan 8.250 nan 0.000 0.430 243 Y N 3.190 123.485 120.300 -0.008 0.000 2.594 243 Y HA 0.176 4.727 4.550 0.002 0.000 0.344 243 Y C -0.653 175.240 175.900 -0.012 0.000 1.185 243 Y CA -0.383 57.716 58.100 -0.002 0.000 1.565 243 Y CB 0.107 38.563 38.460 -0.006 0.000 1.415 243 Y HN 0.165 nan 8.280 nan 0.000 0.488 244 V N 6.350 126.126 119.914 -0.229 0.000 2.405 244 V HA 0.305 4.422 4.120 -0.004 0.000 0.264 244 V C 0.007 175.839 176.094 -0.436 0.000 1.048 244 V CA 0.234 62.380 62.300 -0.258 0.000 0.966 244 V CB -0.165 31.608 31.823 -0.083 0.000 1.015 244 V HN 0.801 nan 8.190 nan 0.000 0.477 245 S N 4.784 120.210 115.700 -0.456 0.000 2.651 245 S HA 0.734 5.201 4.470 -0.004 0.000 0.279 245 S C -0.803 173.685 174.600 -0.187 0.000 1.148 245 S CA -0.841 57.124 58.200 -0.392 0.000 0.837 245 S CB 2.153 64.981 63.200 -0.621 0.000 1.138 245 S HN 0.619 nan 8.310 nan 0.000 0.478 246 I N 1.485 121.986 120.570 -0.115 0.000 2.330 246 I HA 0.460 4.628 4.170 -0.004 0.000 0.286 246 I C -0.844 175.264 176.117 -0.016 0.000 1.025 246 I CA -0.486 60.776 61.300 -0.063 0.000 1.197 246 I CB 0.377 38.327 38.000 -0.083 0.000 1.358 246 I HN 0.590 nan 8.210 nan 0.000 0.467 247 K N 4.781 125.190 120.400 0.015 0.000 2.156 247 K HA 0.464 4.782 4.320 -0.004 0.000 0.250 247 K C -0.388 176.255 176.600 0.071 0.000 0.955 247 K CA -0.761 55.550 56.287 0.041 0.000 0.855 247 K CB 2.036 34.560 32.500 0.040 0.000 1.101 247 K HN 0.547 nan 8.250 nan 0.000 0.434 248 T N 0.324 114.915 114.554 0.062 0.000 2.823 248 T HA 0.253 4.601 4.350 -0.004 0.000 0.279 248 T C -0.284 174.461 174.700 0.075 0.000 0.998 248 T CA -0.828 61.317 62.100 0.075 0.000 0.994 248 T CB 0.689 69.584 68.868 0.046 0.000 0.960 248 T HN 0.715 nan 8.240 nan 0.000 0.448 249 N N 3.832 122.594 118.700 0.104 0.000 2.448 249 N HA 0.274 5.011 4.740 -0.004 0.000 0.274 249 N C 1.157 176.696 175.510 0.049 0.000 1.239 249 N CA -0.943 52.148 53.050 0.069 0.000 0.982 249 N CB -0.020 38.506 38.487 0.065 0.000 1.199 249 N HN 0.584 nan 8.380 nan 0.000 0.576 250 L N -0.814 120.427 121.223 0.030 0.000 2.261 250 L HA -0.077 4.260 4.340 -0.004 0.000 0.216 250 L C 1.015 177.901 176.870 0.027 0.000 1.114 250 L CA 0.939 55.792 54.840 0.022 0.000 0.777 250 L CB -0.512 41.554 42.059 0.012 0.000 0.910 250 L HN 0.554 nan 8.230 nan 0.000 0.440 251 N N -0.507 118.217 118.700 0.039 0.000 2.398 251 N HA -0.068 4.669 4.740 -0.004 0.000 0.188 251 N C -0.194 175.340 175.510 0.039 0.000 1.122 251 N CA 0.387 53.461 53.050 0.040 0.000 0.866 251 N CB 0.010 38.528 38.487 0.052 0.000 0.970 251 N HN 0.172 nan 8.380 nan 0.000 0.462 252 D N 0.620 121.044 120.400 0.041 0.000 2.800 252 D HA -0.174 4.464 4.640 -0.004 0.000 0.232 252 D C -0.406 175.913 176.300 0.031 0.000 1.137 252 D CA 0.950 54.970 54.000 0.033 0.000 0.718 252 D CB -1.096 39.715 40.800 0.019 0.000 1.084 252 D HN 0.351 nan 8.370 nan 0.000 0.432 253 E N 0.474 120.712 120.200 0.063 0.000 2.151 253 E HA 0.340 4.688 4.350 -0.004 0.000 0.275 253 E C -0.272 176.354 176.600 0.044 0.000 0.936 253 E CA -0.526 55.896 56.400 0.037 0.000 0.777 253 E CB 0.947 30.715 29.700 0.113 0.000 1.108 253 E HN -0.002 nan 8.360 nan 0.000 0.401 254 K N 2.895 123.239 120.400 -0.094 0.000 2.205 254 K HA 0.334 4.651 4.320 -0.004 0.000 0.279 254 K C -0.991 175.455 176.600 -0.256 0.000 1.027 254 K CA -0.336 55.901 56.287 -0.084 0.000 0.932 254 K CB 0.807 33.253 32.500 -0.090 0.000 1.032 254 K HN 0.452 nan 8.250 nan 0.000 0.466 255 Y N 1.415 121.688 120.300 -0.045 0.000 2.442 255 Y HA 0.347 4.894 4.550 -0.005 0.000 0.344 255 Y C -0.079 175.779 175.900 -0.070 0.000 0.976 255 Y CA -0.934 57.135 58.100 -0.052 0.000 1.040 255 Y CB 1.367 39.801 38.460 -0.043 0.000 1.228 255 Y HN 0.368 nan 8.280 nan 0.000 0.451 256 I N 4.176 124.780 120.570 0.058 0.000 2.396 256 I HA 0.289 4.456 4.170 -0.004 0.000 0.289 256 I C -0.752 175.368 176.117 0.004 0.000 1.056 256 I CA -0.382 60.912 61.300 -0.010 0.000 1.365 256 I CB 0.339 38.310 38.000 -0.048 0.000 1.407 256 I HN 0.199 nan 8.210 nan 0.000 0.509 257 V N 7.843 127.730 119.914 -0.044 0.000 2.495 257 V HA 0.457 4.574 4.120 -0.004 0.000 0.298 257 V C -0.231 175.794 176.094 -0.115 0.000 1.031 257 V CA -0.572 61.691 62.300 -0.061 0.000 0.871 257 V CB 1.833 33.633 31.823 -0.038 0.000 0.988 257 V HN 0.416 nan 8.190 nan 0.000 0.432 258 I N 5.901 126.388 120.570 -0.138 0.000 2.389 258 I HA 0.541 4.708 4.170 -0.004 0.000 0.288 258 I C 0.113 176.141 176.117 -0.148 0.000 0.999 258 I CA 0.078 61.265 61.300 -0.188 0.000 1.129 258 I CB 1.211 38.996 38.000 -0.358 0.000 1.288 258 I HN 0.713 nan 8.210 nan 0.000 0.444 259 N N 0.000 118.660 118.700 -0.067 0.000 1.763 259 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 259 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 259 N CB 0.000 38.499 38.487 0.020 0.000 1.341 259 N HN 0.000 nan 8.380 nan 0.000 0.667