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 2qmh_1_F DATA FIRST_RESID 137 DATA SEQUENCE RSMHGVLVDI YGLGVLITGD SGVGKSETAL ELVQRGHRLI ADDRVDVYQQ DATA SEQUENCE DEQTIVGAAP PILSHLLEIR GLGIIDVMNL FGAGAVREDT TISLIVHLEN DATA SEQUENCE XXXXXXXXXX XXXEQTQLIF DVPVPKITVP FKVGRNLAII IEVAAMNFRA DATA SEQUENCE KSMGYDATKT FEKNLNHLIE HNE 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 137 R HA 0.000 nan 4.340 nan 0.000 0.208 137 R C 0.000 176.428 176.300 0.214 0.000 0.893 137 R CA 0.000 56.302 56.100 0.336 0.000 0.921 137 R CB 0.000 30.535 30.300 0.391 0.000 0.687 138 S N 0.697 116.476 115.700 0.131 0.000 2.563 138 S HA 0.596 5.066 4.470 -0.000 0.000 0.279 138 S C -1.563 173.068 174.600 0.052 0.000 1.155 138 S CA -0.639 57.600 58.200 0.065 0.000 0.928 138 S CB 1.453 64.679 63.200 0.044 0.000 1.107 138 S HN 0.497 nan 8.310 nan 0.000 0.462 139 M N 3.425 123.046 119.600 0.035 0.000 2.602 139 M HA 0.487 4.967 4.480 -0.000 0.000 0.312 139 M C -0.684 175.665 176.300 0.081 0.000 1.181 139 M CA -0.666 54.669 55.300 0.059 0.000 0.910 139 M CB 2.180 34.811 32.600 0.052 0.000 1.723 139 M HN 0.946 nan 8.290 nan 0.000 0.459 140 H N 0.777 119.846 119.070 -0.003 0.000 2.481 140 H HA 0.688 5.244 4.556 -0.000 0.000 0.339 140 H C -0.089 175.233 175.328 -0.010 0.000 1.131 140 H CA 0.439 56.482 56.048 -0.007 0.000 1.301 140 H CB 0.980 30.741 29.762 -0.001 0.000 1.476 140 H HN 0.852 nan 8.280 nan 0.000 0.529 141 G N 1.439 110.453 108.800 0.357 0.000 2.354 141 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.582 141 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.582 141 G C -1.811 173.130 174.900 0.068 0.000 1.316 141 G CA -0.456 44.711 45.100 0.111 0.000 0.995 141 G HN 0.643 nan 8.290 nan 0.000 0.573 142 V N 0.999 120.918 119.914 0.009 0.000 2.384 142 V HA 0.630 4.749 4.120 -0.000 0.000 0.287 142 V C 0.575 176.651 176.094 -0.030 0.000 1.020 142 V CA -0.804 61.489 62.300 -0.011 0.000 0.850 142 V CB 1.530 33.336 31.823 -0.028 0.000 0.987 142 V HN 0.754 nan 8.190 nan 0.000 0.436 143 L N 6.910 128.115 121.223 -0.029 0.000 2.265 143 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 143 L C -0.514 176.332 176.870 -0.040 0.000 1.033 143 L CA -0.269 54.547 54.840 -0.041 0.000 0.814 143 L CB 1.505 43.538 42.059 -0.044 0.000 1.203 143 L HN 0.662 nan 8.230 nan 0.000 0.423 144 V N 0.892 120.772 119.914 -0.056 0.000 2.960 144 V HA 0.544 4.664 4.120 -0.000 0.000 0.315 144 V C -0.807 175.247 176.094 -0.066 0.000 1.087 144 V CA -0.975 61.288 62.300 -0.061 0.000 0.982 144 V CB 2.114 33.887 31.823 -0.083 0.000 1.039 144 V HN 0.716 nan 8.190 nan 0.000 0.437 145 D N 2.183 122.550 120.400 -0.055 0.000 2.454 145 D HA 0.413 5.053 4.640 -0.000 0.000 0.225 145 D C -0.565 175.683 176.300 -0.086 0.000 1.081 145 D CA -0.327 53.645 54.000 -0.046 0.000 0.864 145 D CB 0.759 41.551 40.800 -0.012 0.000 1.040 145 D HN 0.613 nan 8.370 nan 0.000 0.517 146 I N 4.707 125.166 120.570 -0.185 0.000 2.307 146 I HA 0.156 4.325 4.170 -0.000 0.000 0.289 146 I C 0.019 175.992 176.117 -0.240 0.000 1.021 146 I CA -0.929 60.066 61.300 -0.509 0.000 1.224 146 I CB 0.428 38.087 38.000 -0.568 0.000 1.376 146 I HN 0.472 nan 8.210 nan 0.000 0.470 147 Y N 5.139 125.410 120.300 -0.049 0.000 3.396 147 Y HA -0.316 4.233 4.550 -0.001 0.000 0.214 147 Y C 1.588 177.510 175.900 0.036 0.000 1.203 147 Y CA 0.658 58.800 58.100 0.069 0.000 1.401 147 Y CB -1.537 36.948 38.460 0.042 0.000 1.409 147 Y HN 0.970 nan 8.280 nan 0.000 0.594 148 G N -1.122 107.759 108.800 0.136 0.000 2.241 148 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 148 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 148 G C -0.010 174.932 174.900 0.070 0.000 0.998 148 G CA -0.021 45.136 45.100 0.095 0.000 0.621 148 G HN 0.398 nan 8.290 nan 0.000 0.519 149 L N 2.137 123.402 121.223 0.070 0.000 2.276 149 L HA 0.580 4.920 4.340 -0.000 0.000 0.286 149 L C 1.143 178.009 176.870 -0.007 0.000 1.061 149 L CA 0.046 54.921 54.840 0.058 0.000 0.807 149 L CB 1.081 43.196 42.059 0.094 0.000 1.177 149 L HN 0.216 nan 8.230 nan 0.000 0.429 150 G N 4.634 113.423 108.800 -0.017 0.000 2.360 150 G HA2 0.402 4.361 3.960 -0.000 0.000 0.279 150 G HA3 0.402 4.361 3.960 -0.000 0.000 0.279 150 G C -0.561 174.288 174.900 -0.085 0.000 1.189 150 G CA -0.221 44.850 45.100 -0.049 0.000 0.941 150 G HN 0.393 nan 8.290 nan 0.000 0.445 151 V N 4.137 123.994 119.914 -0.095 0.000 2.495 151 V HA 0.301 4.421 4.120 -0.000 0.000 0.298 151 V C -0.333 175.705 176.094 -0.092 0.000 1.031 151 V CA -0.984 61.247 62.300 -0.116 0.000 0.871 151 V CB 1.724 33.475 31.823 -0.121 0.000 0.988 151 V HN 0.616 nan 8.190 nan 0.000 0.432 152 L N 6.572 127.743 121.223 -0.088 0.000 2.261 152 L HA 0.549 4.889 4.340 -0.000 0.000 0.289 152 L C -0.321 176.515 176.870 -0.056 0.000 1.059 152 L CA 0.195 54.998 54.840 -0.062 0.000 0.816 152 L CB 0.519 42.549 42.059 -0.050 0.000 1.191 152 L HN 0.502 nan 8.230 nan 0.000 0.431 153 I N 4.395 124.931 120.570 -0.056 0.000 2.315 153 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 153 I C 0.138 176.220 176.117 -0.058 0.000 1.006 153 I CA -0.140 61.121 61.300 -0.064 0.000 1.265 153 I CB 1.243 39.196 38.000 -0.079 0.000 1.387 153 I HN 0.681 nan 8.210 nan 0.000 0.475 154 T N 1.939 116.459 114.554 -0.058 0.000 3.226 154 T HA 0.580 4.930 4.350 -0.000 0.000 0.378 154 T C -0.011 174.587 174.700 -0.171 0.000 1.380 154 T CA -0.747 61.323 62.100 -0.050 0.000 1.396 154 T CB 0.544 69.446 68.868 0.056 0.000 1.044 154 T HN 0.658 nan 8.240 nan 0.000 0.586 155 G N 1.124 109.776 108.800 -0.247 0.000 2.557 155 G HA2 0.551 4.511 3.960 -0.000 0.000 0.302 155 G HA3 0.551 4.511 3.960 -0.000 0.000 0.302 155 G C -0.447 174.270 174.900 -0.304 0.000 1.311 155 G CA -0.612 44.260 45.100 -0.380 0.000 1.030 155 G HN 0.547 nan 8.290 nan 0.000 0.509 156 D N -1.289 118.947 120.400 -0.273 0.000 2.376 156 D HA 0.347 4.987 4.640 -0.000 0.000 0.281 156 D C 1.659 177.884 176.300 -0.126 0.000 1.215 156 D CA 0.303 54.206 54.000 -0.161 0.000 1.062 156 D CB 0.706 41.441 40.800 -0.108 0.000 1.124 156 D HN 0.410 nan 8.370 nan 0.000 0.550 157 S N -1.586 114.067 115.700 -0.078 0.000 2.393 157 S HA 0.521 4.991 4.470 -0.000 0.000 0.255 157 S C 1.531 176.095 174.600 -0.060 0.000 1.210 157 S CA 0.206 58.374 58.200 -0.055 0.000 1.013 157 S CB -0.299 62.886 63.200 -0.025 0.000 1.055 157 S HN 0.861 nan 8.310 nan 0.000 0.483 158 G N 0.655 109.433 108.800 -0.036 0.000 2.693 158 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.354 158 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.354 158 G C 0.719 175.575 174.900 -0.073 0.000 1.207 158 G CA 0.721 45.800 45.100 -0.034 0.000 0.958 158 G HN 1.932 nan 8.290 nan 0.000 0.560 159 V N 2.902 122.751 119.914 -0.108 0.000 3.375 159 V HA 0.170 4.290 4.120 -0.000 0.000 0.237 159 V C 1.578 177.534 176.094 -0.229 0.000 0.948 159 V CA 1.267 63.420 62.300 -0.245 0.000 1.077 159 V CB -1.086 30.460 31.823 -0.463 0.000 0.727 159 V HN 1.830 nan 8.190 nan 0.000 0.473 160 G N 5.217 113.924 108.800 -0.154 0.000 2.307 160 G HA2 0.023 3.983 3.960 -0.000 0.000 0.271 160 G HA3 0.023 3.983 3.960 -0.000 0.000 0.271 160 G C 0.742 175.566 174.900 -0.126 0.000 1.191 160 G CA 0.041 45.075 45.100 -0.110 0.000 1.024 160 G HN 0.867 nan 8.290 nan 0.000 0.441 161 K N 1.855 122.185 120.400 -0.116 0.000 2.089 161 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 161 K C 2.795 179.349 176.600 -0.077 0.000 1.048 161 K CA 1.931 58.156 56.287 -0.105 0.000 0.926 161 K CB 0.008 32.461 32.500 -0.078 0.000 0.714 161 K HN 0.465 nan 8.250 nan 0.000 0.448 162 S N 0.795 116.464 115.700 -0.053 0.000 2.368 162 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 162 S C 1.679 176.257 174.600 -0.037 0.000 1.029 162 S CA 1.425 59.603 58.200 -0.035 0.000 0.988 162 S CB -0.143 63.047 63.200 -0.016 0.000 0.838 162 S HN 0.317 nan 8.310 nan 0.000 0.462 163 E N 1.089 121.265 120.200 -0.040 0.000 2.077 163 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 163 E C 2.206 178.778 176.600 -0.047 0.000 0.989 163 E CA 1.562 57.943 56.400 -0.032 0.000 0.800 163 E CB -0.853 28.829 29.700 -0.029 0.000 0.746 163 E HN 0.376 nan 8.360 nan 0.000 0.452 164 T N 1.061 115.573 114.554 -0.070 0.000 2.597 164 T HA -0.312 4.038 4.350 -0.000 0.000 0.267 164 T C 2.030 176.687 174.700 -0.072 0.000 1.053 164 T CA 1.875 63.930 62.100 -0.075 0.000 1.165 164 T CB -0.697 68.110 68.868 -0.101 0.000 0.863 164 T HN 0.349 nan 8.240 nan 0.000 0.427 165 A N 1.098 123.874 122.820 -0.074 0.000 1.892 165 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 165 A C 2.287 179.799 177.584 -0.120 0.000 1.188 165 A CA 1.550 53.536 52.037 -0.085 0.000 0.631 165 A CB -0.996 17.964 19.000 -0.067 0.000 0.822 165 A HN 0.362 nan 8.150 nan 0.000 0.447 166 L N -0.356 120.808 121.223 -0.098 0.000 2.013 166 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 166 L C 2.463 179.240 176.870 -0.154 0.000 1.073 166 L CA 2.619 57.386 54.840 -0.122 0.000 0.753 166 L CB -0.652 41.400 42.059 -0.011 0.000 0.890 166 L HN 0.601 nan 8.230 nan 0.000 0.432 167 E N -0.768 119.383 120.200 -0.082 0.000 2.106 167 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 167 E C 2.190 178.736 176.600 -0.089 0.000 0.984 167 E CA 1.141 57.506 56.400 -0.059 0.000 0.806 167 E CB -0.307 29.379 29.700 -0.024 0.000 0.750 167 E HN 0.483 nan 8.360 nan 0.000 0.458 168 L N 0.229 121.400 121.223 -0.087 0.000 2.079 168 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 168 L C 2.549 179.325 176.870 -0.158 0.000 1.081 168 L CA 1.392 56.199 54.840 -0.055 0.000 0.752 168 L CB -0.753 41.282 42.059 -0.040 0.000 0.896 168 L HN 0.240 nan 8.230 nan 0.000 0.433 169 V N -3.979 115.755 119.914 -0.300 0.000 2.453 169 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 169 V C 2.396 178.198 176.094 -0.487 0.000 1.048 169 V CA 1.087 63.105 62.300 -0.471 0.000 1.049 169 V CB -0.670 30.690 31.823 -0.771 0.000 0.672 169 V HN 0.364 nan 8.190 nan 0.000 0.457 170 Q N 1.003 120.553 119.800 -0.416 0.000 2.181 170 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 170 Q C 2.320 178.251 176.000 -0.115 0.000 0.980 170 Q CA 1.795 57.517 55.803 -0.134 0.000 0.862 170 Q CB -0.281 28.475 28.738 0.030 0.000 0.905 170 Q HN 0.691 nan 8.270 nan 0.000 0.429 171 R N -1.299 119.093 120.500 -0.179 0.000 2.319 171 R HA 0.073 4.413 4.340 -0.000 0.000 0.204 171 R C 1.030 177.065 176.300 -0.442 0.000 0.954 171 R CA 0.559 56.528 56.100 -0.218 0.000 1.066 171 R CB 0.292 30.503 30.300 -0.148 0.000 0.991 171 R HN 0.359 nan 8.270 nan 0.000 0.486 172 G N 0.038 108.579 108.800 -0.432 0.000 2.184 172 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 172 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 172 G C -0.036 174.545 174.900 -0.531 0.000 0.995 172 G CA -0.508 44.320 45.100 -0.453 0.000 0.651 172 G HN 0.318 nan 8.290 nan 0.000 0.511 173 H N -0.255 118.687 119.070 -0.214 0.000 2.523 173 H HA 0.767 5.322 4.556 -0.001 0.000 0.345 173 H C 0.338 175.554 175.328 -0.186 0.000 1.261 173 H CA -0.287 55.629 56.048 -0.220 0.000 1.343 173 H CB 0.909 30.508 29.762 -0.272 0.000 1.650 173 H HN 0.155 nan 8.280 nan 0.000 0.591 174 R N 0.556 121.049 120.500 -0.012 0.000 2.445 174 R HA 0.243 4.583 4.340 -0.000 0.000 0.308 174 R C -0.887 175.375 176.300 -0.064 0.000 0.961 174 R CA -0.903 55.157 56.100 -0.067 0.000 0.862 174 R CB 1.056 31.327 30.300 -0.047 0.000 1.144 174 R HN 0.288 nan 8.270 nan 0.000 0.447 175 L N 4.637 125.812 121.223 -0.081 0.000 2.313 175 L HA 0.254 4.593 4.340 -0.000 0.000 0.282 175 L C 0.056 176.959 176.870 0.054 0.000 1.092 175 L CA 0.492 55.318 54.840 -0.023 0.000 0.831 175 L CB 0.588 42.639 42.059 -0.013 0.000 1.159 175 L HN 0.765 nan 8.230 nan 0.000 0.442 176 I N 4.598 125.205 120.570 0.062 0.000 2.385 176 I HA 0.346 4.515 4.170 -0.000 0.000 0.244 176 I C 0.755 176.930 176.117 0.096 0.000 1.089 176 I CA 1.202 62.575 61.300 0.120 0.000 1.410 176 I CB -0.351 37.669 38.000 0.034 0.000 1.117 176 I HN 0.753 nan 8.210 nan 0.000 0.429 177 A N -0.477 122.357 122.820 0.023 0.000 2.577 177 A HA 0.470 4.789 4.320 -0.000 0.000 0.297 177 A C -1.689 175.887 177.584 -0.015 0.000 1.060 177 A CA -0.638 51.387 52.037 -0.021 0.000 0.697 177 A CB 1.033 19.994 19.000 -0.065 0.000 1.281 177 A HN 0.041 nan 8.150 nan 0.000 0.402 178 D N 2.123 122.514 120.400 -0.016 0.000 2.349 178 D HA 0.490 5.130 4.640 -0.000 0.000 0.232 178 D C -0.370 175.917 176.300 -0.023 0.000 1.071 178 D CA 0.924 54.919 54.000 -0.009 0.000 0.832 178 D CB 1.145 41.943 40.800 -0.004 0.000 1.086 178 D HN 0.717 nan 8.370 nan 0.000 0.504 179 D N 2.501 122.901 120.400 0.001 0.000 10.957 179 D HA -0.249 4.391 4.640 -0.000 0.000 0.361 179 D C -0.354 175.890 176.300 -0.093 0.000 3.111 179 D CA 0.502 54.462 54.000 -0.067 0.000 2.605 179 D CB 0.385 41.080 40.800 -0.176 0.000 1.159 179 D HN 0.603 nan 8.370 nan 0.000 0.941 180 R N -1.012 119.405 120.500 -0.139 0.000 3.225 180 R HA -0.142 4.198 4.340 -0.000 0.000 0.245 180 R C -0.387 175.876 176.300 -0.062 0.000 0.928 180 R CA 0.894 56.937 56.100 -0.094 0.000 0.632 180 R CB -2.664 27.574 30.300 -0.104 0.000 1.038 180 R HN 0.271 nan 8.270 nan 0.000 0.461 181 V N 1.612 121.501 119.914 -0.042 0.000 2.488 181 V HA 0.066 4.186 4.120 -0.000 0.000 0.277 181 V C 0.982 177.033 176.094 -0.072 0.000 1.046 181 V CA -0.179 62.086 62.300 -0.058 0.000 0.986 181 V CB 1.407 33.202 31.823 -0.048 0.000 0.989 181 V HN 0.142 nan 8.190 nan 0.000 0.475 182 D N 4.230 124.561 120.400 -0.114 0.000 2.393 182 D HA 0.275 4.914 4.640 -0.000 0.000 0.232 182 D C 0.068 176.175 176.300 -0.322 0.000 1.192 182 D CA 0.103 54.014 54.000 -0.148 0.000 0.882 182 D CB 1.639 42.371 40.800 -0.114 0.000 1.038 182 D HN 0.489 nan 8.370 nan 0.000 0.499 183 V N 1.199 120.970 119.914 -0.238 0.000 2.617 183 V HA 0.747 4.867 4.120 -0.000 0.000 0.298 183 V C -1.118 174.769 176.094 -0.343 0.000 1.048 183 V CA -0.540 61.559 62.300 -0.335 0.000 0.964 183 V CB 1.203 32.933 31.823 -0.155 0.000 1.004 183 V HN 0.375 nan 8.190 nan 0.000 0.466 184 Y N 0.866 120.976 120.300 -0.318 0.000 2.348 184 Y HA 0.537 5.087 4.550 -0.000 0.000 0.321 184 Y C -0.467 175.080 175.900 -0.588 0.000 1.163 184 Y CA -1.407 56.324 58.100 -0.614 0.000 1.070 184 Y CB 0.275 38.533 38.460 -0.336 0.000 1.250 184 Y HN 0.925 nan 8.280 nan 0.000 0.425 185 Q N 2.154 121.516 119.800 -0.730 0.000 2.539 185 Q HA -0.003 4.337 4.340 -0.000 0.000 0.268 185 Q C 0.490 176.431 176.000 -0.099 0.000 1.109 185 Q CA 1.381 56.998 55.803 -0.309 0.000 0.968 185 Q CB 0.793 29.422 28.738 -0.181 0.000 1.309 185 Q HN 1.016 nan 8.270 nan 0.000 0.497 186 Q N 0.328 120.110 119.800 -0.030 0.000 2.142 186 Q HA 0.114 4.454 4.340 -0.000 0.000 0.216 186 Q C -0.948 175.058 176.000 0.009 0.000 0.708 186 Q CA 0.153 55.954 55.803 -0.003 0.000 0.879 186 Q CB 1.055 29.803 28.738 0.018 0.000 1.261 186 Q HN 0.684 nan 8.270 nan 0.000 0.452 187 D N -0.168 120.242 120.400 0.017 0.000 2.596 187 D HA 0.156 4.795 4.640 -0.000 0.000 0.234 187 D C -0.744 175.577 176.300 0.034 0.000 1.181 187 D CA -0.466 53.549 54.000 0.024 0.000 0.856 187 D CB 1.949 42.763 40.800 0.024 0.000 1.498 187 D HN 0.124 nan 8.370 nan 0.000 0.446 188 E N 0.041 120.263 120.200 0.037 0.000 2.401 188 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 188 E C 1.210 177.836 176.600 0.043 0.000 1.023 188 E CA 1.029 57.455 56.400 0.044 0.000 0.859 188 E CB 0.351 30.074 29.700 0.038 0.000 0.780 188 E HN 0.403 nan 8.360 nan 0.000 0.523 189 Q N -0.592 119.231 119.800 0.038 0.000 2.481 189 Q HA 0.025 4.364 4.340 -0.000 0.000 0.219 189 Q C 0.960 176.984 176.000 0.039 0.000 0.920 189 Q CA 0.600 56.426 55.803 0.040 0.000 0.915 189 Q CB -0.052 28.709 28.738 0.037 0.000 1.057 189 Q HN 0.063 nan 8.270 nan 0.000 0.581 190 T N -0.328 114.245 114.554 0.032 0.000 2.934 190 T HA 0.728 5.077 4.350 -0.000 0.000 0.283 190 T C -0.043 174.663 174.700 0.010 0.000 1.005 190 T CA -0.686 61.429 62.100 0.026 0.000 1.041 190 T CB 1.723 70.607 68.868 0.028 0.000 1.042 190 T HN 0.223 nan 8.240 nan 0.000 0.505 191 I N 1.604 122.172 120.570 -0.004 0.000 2.569 191 I HA 0.399 4.568 4.170 -0.000 0.000 0.290 191 I C -0.702 175.383 176.117 -0.053 0.000 1.088 191 I CA -1.190 60.088 61.300 -0.037 0.000 1.047 191 I CB 2.410 40.389 38.000 -0.036 0.000 1.237 191 I HN 0.477 nan 8.210 nan 0.000 0.421 192 V N 4.388 124.255 119.914 -0.079 0.000 2.837 192 V HA 0.801 4.920 4.120 -0.000 0.000 0.310 192 V C 0.405 176.354 176.094 -0.243 0.000 1.059 192 V CA -0.348 61.883 62.300 -0.115 0.000 1.004 192 V CB 1.843 33.646 31.823 -0.032 0.000 1.045 192 V HN 0.890 nan 8.190 nan 0.000 0.465 193 G N 0.884 109.539 108.800 -0.241 0.000 2.701 193 G HA2 0.788 4.748 3.960 -0.000 0.000 0.300 193 G HA3 0.788 4.748 3.960 -0.000 0.000 0.300 193 G C -0.993 173.757 174.900 -0.251 0.000 1.410 193 G CA 0.094 45.030 45.100 -0.275 0.000 1.014 193 G HN 1.102 nan 8.290 nan 0.000 0.509 194 A N 0.521 123.162 122.820 -0.298 0.000 2.524 194 A HA 0.997 5.316 4.320 -0.000 0.000 0.286 194 A C -0.254 177.249 177.584 -0.135 0.000 1.203 194 A CA -0.201 51.726 52.037 -0.184 0.000 0.736 194 A CB 1.370 20.262 19.000 -0.180 0.000 1.322 194 A HN 2.138 nan 8.150 nan 0.000 0.424 195 A N 0.775 123.537 122.820 -0.096 0.000 2.305 195 A HA 0.750 5.070 4.320 -0.000 0.000 0.322 195 A C -2.655 174.866 177.584 -0.106 0.000 1.187 195 A CA -1.613 50.345 52.037 -0.132 0.000 0.825 195 A CB -0.217 18.641 19.000 -0.235 0.000 1.164 195 A HN 0.500 nan 8.150 nan 0.000 0.498 196 P HA 0.070 nan 4.420 nan 0.000 0.265 196 P C -1.698 175.564 177.300 -0.064 0.000 1.187 196 P CA -0.751 62.311 63.100 -0.064 0.000 0.766 196 P CB 0.215 31.875 31.700 -0.067 0.000 0.820 197 P HA -0.097 nan 4.420 nan 0.000 0.218 197 P C 0.413 177.693 177.300 -0.034 0.000 1.146 197 P CA 1.584 64.670 63.100 -0.023 0.000 0.813 197 P CB -0.132 31.565 31.700 -0.004 0.000 0.778 198 I N -3.897 116.649 120.570 -0.040 0.000 2.441 198 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 198 I C 0.217 176.302 176.117 -0.054 0.000 0.994 198 I CA -1.472 59.806 61.300 -0.037 0.000 1.144 198 I CB 1.636 39.622 38.000 -0.023 0.000 1.314 198 I HN -0.297 nan 8.210 nan 0.000 0.445 199 L N 3.019 124.215 121.223 -0.045 0.000 3.717 199 L HA -0.199 4.141 4.340 -0.000 0.000 0.414 199 L C 0.782 177.605 176.870 -0.078 0.000 1.228 199 L CA 1.085 55.899 54.840 -0.043 0.000 0.918 199 L CB -2.669 39.370 42.059 -0.033 0.000 1.865 199 L HN 1.056 nan 8.230 nan 0.000 0.922 200 S N -0.761 114.855 115.700 -0.139 0.000 2.576 200 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 200 S C 1.017 175.482 174.600 -0.223 0.000 1.339 200 S CA 0.225 58.231 58.200 -0.324 0.000 1.039 200 S CB 1.004 63.890 63.200 -0.524 0.000 0.902 200 S HN 0.450 nan 8.310 nan 0.000 0.516 201 H N -0.901 118.165 119.070 -0.007 0.000 2.899 201 H HA -0.113 4.443 4.556 -0.000 0.000 0.282 201 H C -0.487 174.846 175.328 0.009 0.000 1.198 201 H CA 0.759 56.807 56.048 -0.001 0.000 1.140 201 H CB -2.215 27.550 29.762 0.006 0.000 1.317 201 H HN 0.537 nan 8.280 nan 0.000 0.375 202 L N 0.048 121.311 121.223 0.067 0.000 2.332 202 L HA 0.669 5.009 4.340 -0.000 0.000 0.269 202 L C 0.096 176.986 176.870 0.032 0.000 1.016 202 L CA -1.059 53.809 54.840 0.047 0.000 0.809 202 L CB 1.896 43.967 42.059 0.020 0.000 1.280 202 L HN 0.023 nan 8.230 nan 0.000 0.447 203 L N 1.391 122.633 121.223 0.031 0.000 2.643 203 L HA 0.314 4.654 4.340 -0.000 0.000 0.257 203 L C -0.800 176.083 176.870 0.022 0.000 0.922 203 L CA -0.175 54.680 54.840 0.025 0.000 0.909 203 L CB 2.010 44.092 42.059 0.038 0.000 1.424 203 L HN 0.506 nan 8.230 nan 0.000 0.422 204 E N 4.760 124.968 120.200 0.013 0.000 2.133 204 E HA 0.418 4.767 4.350 -0.000 0.000 0.274 204 E C -1.454 175.153 176.600 0.011 0.000 0.930 204 E CA -0.544 55.862 56.400 0.011 0.000 0.770 204 E CB 1.230 30.933 29.700 0.005 0.000 1.104 204 E HN 0.437 nan 8.360 nan 0.000 0.403 205 I N 4.272 124.851 120.570 0.015 0.000 2.362 205 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 205 I C 0.703 176.826 176.117 0.010 0.000 0.994 205 I CA -0.749 60.559 61.300 0.013 0.000 1.158 205 I CB 1.259 39.272 38.000 0.023 0.000 1.315 205 I HN 0.411 nan 8.210 nan 0.000 0.451 206 R N 3.565 124.068 120.500 0.006 0.000 2.458 206 R HA 0.343 4.682 4.340 -0.000 0.000 0.303 206 R C 1.120 177.423 176.300 0.006 0.000 1.013 206 R CA 1.313 57.415 56.100 0.004 0.000 1.026 206 R CB 0.260 30.561 30.300 0.002 0.000 0.948 206 R HN 0.997 nan 8.270 nan 0.000 0.417 207 G N 2.877 111.680 108.800 0.005 0.000 2.397 207 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.211 207 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.211 207 G C 0.307 175.210 174.900 0.005 0.000 1.077 207 G CA -0.056 45.047 45.100 0.005 0.000 0.649 207 G HN 0.487 nan 8.290 nan 0.000 0.511 208 L N 1.594 122.821 121.223 0.007 0.000 2.249 208 L HA 0.553 4.893 4.340 -0.000 0.000 0.207 208 L C 2.136 179.011 176.870 0.008 0.000 1.090 208 L CA 2.653 57.497 54.840 0.008 0.000 0.802 208 L CB -0.645 41.422 42.059 0.013 0.000 0.947 208 L HN 1.798 nan 8.230 nan 0.000 0.453 209 G N -0.456 108.349 108.800 0.008 0.000 2.481 209 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.230 209 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.230 209 G C -0.344 174.562 174.900 0.012 0.000 1.210 209 G CA -0.360 44.745 45.100 0.008 0.000 0.936 209 G HN -0.075 nan 8.290 nan 0.000 0.583 210 I N 1.931 122.508 120.570 0.011 0.000 2.315 210 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 210 I C 0.689 176.819 176.117 0.022 0.000 1.006 210 I CA -0.628 60.681 61.300 0.015 0.000 1.265 210 I CB 0.305 38.311 38.000 0.010 0.000 1.387 210 I HN 0.756 nan 8.210 nan 0.000 0.475 211 I N 3.480 124.070 120.570 0.034 0.000 2.603 211 I HA 0.591 4.760 4.170 -0.000 0.000 0.300 211 I C -0.533 175.620 176.117 0.061 0.000 1.017 211 I CA -0.529 60.799 61.300 0.046 0.000 1.098 211 I CB 1.912 39.949 38.000 0.063 0.000 1.279 211 I HN 0.361 nan 8.210 nan 0.000 0.437 212 D N 4.360 124.798 120.400 0.063 0.000 2.412 212 D HA 0.317 4.956 4.640 -0.000 0.000 0.224 212 D C 0.761 177.132 176.300 0.118 0.000 1.093 212 D CA -0.413 53.634 54.000 0.079 0.000 0.850 212 D CB 1.634 42.468 40.800 0.056 0.000 1.046 212 D HN 0.434 nan 8.370 nan 0.000 0.507 213 V N 4.579 124.581 119.914 0.147 0.000 2.287 213 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 213 V C 2.457 178.660 176.094 0.182 0.000 1.053 213 V CA 1.426 63.849 62.300 0.205 0.000 1.027 213 V CB -0.547 31.340 31.823 0.107 0.000 0.646 213 V HN 0.719 nan 8.190 nan 0.000 0.447 214 M N -0.364 119.289 119.600 0.089 0.000 2.279 214 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 214 M C 1.974 178.308 176.300 0.057 0.000 1.062 214 M CA 1.794 57.118 55.300 0.041 0.000 1.099 214 M CB -0.645 31.966 32.600 0.017 0.000 1.394 214 M HN 0.490 nan 8.290 nan 0.000 0.426 215 N N -0.468 118.267 118.700 0.059 0.000 2.251 215 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 215 N C 1.675 177.176 175.510 -0.016 0.000 1.019 215 N CA 0.583 53.646 53.050 0.022 0.000 0.862 215 N CB 0.323 38.822 38.487 0.020 0.000 0.992 215 N HN 0.256 nan 8.380 nan 0.000 0.429 216 L N -0.887 120.326 121.223 -0.017 0.000 2.162 216 L HA 0.024 4.364 4.340 -0.000 0.000 0.205 216 L C 0.796 177.451 176.870 -0.358 0.000 1.086 216 L CA 0.952 55.664 54.840 -0.212 0.000 0.778 216 L CB -0.046 41.866 42.059 -0.246 0.000 0.928 216 L HN 0.222 nan 8.230 nan 0.000 0.446 217 F N -0.723 119.210 119.950 -0.029 0.000 2.706 217 F HA 0.384 4.910 4.527 -0.001 0.000 0.308 217 F C 1.365 177.140 175.800 -0.042 0.000 1.095 217 F CA 0.334 58.311 58.000 -0.037 0.000 1.244 217 F CB 0.415 39.388 39.000 -0.045 0.000 1.063 217 F HN 0.100 nan 8.300 nan 0.000 0.582 218 G N 0.884 109.750 108.800 0.109 0.000 2.725 218 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.220 218 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.220 218 G C 0.762 175.682 174.900 0.033 0.000 1.357 218 G CA -0.368 44.761 45.100 0.048 0.000 0.866 218 G HN 0.430 nan 8.290 nan 0.000 0.548 219 A N -0.652 122.171 122.820 0.006 0.000 2.119 219 A HA 0.454 4.773 4.320 -0.000 0.000 0.216 219 A C 2.526 180.090 177.584 -0.033 0.000 1.152 219 A CA 2.037 54.061 52.037 -0.022 0.000 0.708 219 A CB -0.471 18.521 19.000 -0.014 0.000 0.805 219 A HN 2.278 nan 8.150 nan 0.000 0.460 220 G N -1.331 107.458 108.800 -0.018 0.000 2.920 220 G HA2 0.280 4.240 3.960 -0.000 0.000 0.208 220 G HA3 0.280 4.240 3.960 -0.000 0.000 0.208 220 G C 1.045 175.911 174.900 -0.056 0.000 1.159 220 G CA 0.774 45.856 45.100 -0.029 0.000 0.784 220 G HN 0.648 nan 8.290 nan 0.000 0.535 221 A N -0.341 122.439 122.820 -0.066 0.000 2.303 221 A HA 0.582 4.902 4.320 -0.000 0.000 0.217 221 A C 0.765 178.247 177.584 -0.170 0.000 1.205 221 A CA 0.830 52.798 52.037 -0.117 0.000 0.875 221 A CB 0.162 19.111 19.000 -0.085 0.000 0.910 221 A HN 0.777 nan 8.150 nan 0.000 0.501 222 V N -3.463 116.323 119.914 -0.213 0.000 3.130 222 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 222 V C -0.789 175.152 176.094 -0.255 0.000 1.158 222 V CA -1.219 60.841 62.300 -0.400 0.000 1.029 222 V CB 1.793 33.069 31.823 -0.912 0.000 1.057 222 V HN 0.322 nan 8.190 nan 0.000 0.436 223 R N 0.542 120.944 120.500 -0.165 0.000 2.594 223 R HA 0.432 4.771 4.340 -0.000 0.000 0.265 223 R C 0.174 176.549 176.300 0.125 0.000 1.070 223 R CA -0.506 55.588 56.100 -0.010 0.000 0.909 223 R CB 2.301 32.599 30.300 -0.004 0.000 1.243 223 R HN 0.868 nan 8.270 nan 0.000 0.455 224 E N 1.091 121.358 120.200 0.112 0.000 2.107 224 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 224 E C -0.234 176.402 176.600 0.061 0.000 0.982 224 E CA 1.448 57.922 56.400 0.123 0.000 0.809 224 E CB 0.154 29.908 29.700 0.090 0.000 0.756 224 E HN 0.664 nan 8.360 nan 0.000 0.459 225 D N -2.278 118.144 120.400 0.038 0.000 2.671 225 D HA 0.292 4.932 4.640 -0.000 0.000 0.273 225 D C -0.838 175.461 176.300 -0.003 0.000 1.264 225 D CA -0.685 53.316 54.000 0.001 0.000 0.788 225 D CB 1.612 42.406 40.800 -0.010 0.000 1.324 225 D HN -0.141 nan 8.370 nan 0.000 0.424 226 T N -1.112 113.426 114.554 -0.027 0.000 2.942 226 T HA 0.548 4.897 4.350 -0.000 0.000 0.327 226 T C -1.123 173.557 174.700 -0.034 0.000 1.360 226 T CA -0.320 61.769 62.100 -0.019 0.000 1.055 226 T CB 1.123 69.980 68.868 -0.018 0.000 1.261 226 T HN 0.789 nan 8.240 nan 0.000 0.485 227 T N 3.191 117.737 114.554 -0.014 0.000 2.799 227 T HA 0.470 4.819 4.350 -0.000 0.000 0.296 227 T C 0.488 175.173 174.700 -0.024 0.000 0.947 227 T CA -0.400 61.691 62.100 -0.015 0.000 1.141 227 T CB -0.598 68.276 68.868 0.011 0.000 0.891 227 T HN 0.465 nan 8.240 nan 0.000 0.533 228 I N 3.934 124.477 120.570 -0.046 0.000 2.754 228 I HA 0.136 4.306 4.170 -0.000 0.000 0.285 228 I C 1.328 177.410 176.117 -0.058 0.000 1.166 228 I CA 0.598 61.861 61.300 -0.062 0.000 1.417 228 I CB 1.266 39.223 38.000 -0.071 0.000 1.382 228 I HN 0.840 nan 8.210 nan 0.000 0.588 229 S N 4.272 119.906 115.700 -0.110 0.000 2.651 229 S HA 0.408 4.878 4.470 -0.000 0.000 0.259 229 S C -0.374 173.972 174.600 -0.423 0.000 1.073 229 S CA -0.249 57.859 58.200 -0.153 0.000 1.090 229 S CB 0.520 63.699 63.200 -0.036 0.000 1.042 229 S HN 0.454 nan 8.310 nan 0.000 0.581 230 L N 0.969 121.955 121.223 -0.396 0.000 2.591 230 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 230 L C -2.300 174.427 176.870 -0.240 0.000 0.935 230 L CA -0.438 54.122 54.840 -0.467 0.000 0.873 230 L CB 1.357 42.966 42.059 -0.749 0.000 1.397 230 L HN 0.054 nan 8.230 nan 0.000 0.414 231 I N 4.606 125.077 120.570 -0.165 0.000 2.433 231 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 231 I C -0.854 175.225 176.117 -0.063 0.000 1.001 231 I CA -1.000 60.246 61.300 -0.090 0.000 1.119 231 I CB 2.066 40.037 38.000 -0.049 0.000 1.289 231 I HN 0.293 nan 8.210 nan 0.000 0.438 232 V N 5.364 125.251 119.914 -0.046 0.000 2.334 232 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 232 V C -0.441 175.659 176.094 0.011 0.000 1.016 232 V CA -0.619 61.669 62.300 -0.020 0.000 0.832 232 V CB 1.022 32.820 31.823 -0.043 0.000 0.999 232 V HN 0.603 nan 8.190 nan 0.000 0.439 233 H N 5.497 124.540 119.070 -0.045 0.000 2.705 233 H HA 0.551 5.107 4.556 -0.000 0.000 0.291 233 H C -0.202 175.108 175.328 -0.031 0.000 1.085 233 H CA -0.387 55.635 56.048 -0.043 0.000 1.357 233 H CB 0.527 30.268 29.762 -0.036 0.000 1.419 233 H HN 0.593 nan 8.280 nan 0.000 0.462 234 L N 3.247 124.255 121.223 -0.359 0.000 2.472 234 L HA 0.262 4.602 4.340 -0.000 0.000 0.260 234 L C 0.388 177.087 176.870 -0.285 0.000 1.209 234 L CA 0.031 54.722 54.840 -0.249 0.000 0.817 234 L CB 0.492 42.403 42.059 -0.247 0.000 1.106 234 L HN 0.628 nan 8.230 nan 0.000 0.479 235 E N 1.409 121.574 120.200 -0.059 0.000 2.408 235 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 235 E C -1.008 175.664 176.600 0.120 0.000 0.935 235 E CA -0.565 55.849 56.400 0.024 0.000 0.775 235 E CB 1.733 31.487 29.700 0.089 0.000 1.277 235 E HN 0.682 nan 8.360 nan 0.000 0.455 251 Q N 0.220 120.033 119.800 0.022 0.000 2.626 251 Q HA 0.751 5.091 4.340 -0.000 0.000 0.300 251 Q C -0.858 175.149 176.000 0.011 0.000 0.988 251 Q CA -0.794 55.015 55.803 0.010 0.000 0.761 251 Q CB 2.872 31.609 28.738 -0.001 0.000 1.494 251 Q HN 0.305 nan 8.270 nan 0.000 0.439 252 T N -0.914 113.639 114.554 -0.002 0.000 2.749 252 T HA 0.412 4.762 4.350 -0.000 0.000 0.310 252 T C -2.145 172.549 174.700 -0.011 0.000 1.496 252 T CA -0.452 61.649 62.100 0.001 0.000 1.006 252 T CB 2.180 71.055 68.868 0.010 0.000 1.457 252 T HN 0.677 nan 8.240 nan 0.000 0.497 253 Q N 2.524 122.321 119.800 -0.005 0.000 2.380 253 Q HA 0.443 4.783 4.340 -0.000 0.000 0.245 253 Q C -1.553 174.454 176.000 0.011 0.000 0.893 253 Q CA -0.618 55.182 55.803 -0.006 0.000 0.922 253 Q CB 1.216 29.944 28.738 -0.017 0.000 1.432 253 Q HN 0.713 nan 8.270 nan 0.000 0.434 254 L N 5.010 126.243 121.223 0.017 0.000 2.367 254 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 254 L C -0.163 176.739 176.870 0.054 0.000 1.129 254 L CA 0.030 54.892 54.840 0.036 0.000 0.839 254 L CB 0.406 42.483 42.059 0.029 0.000 1.133 254 L HN 0.581 nan 8.230 nan 0.000 0.453 255 I N 3.592 124.216 120.570 0.089 0.000 2.499 255 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 255 I C -0.393 175.886 176.117 0.270 0.000 1.048 255 I CA -0.673 60.719 61.300 0.153 0.000 1.062 255 I CB 1.761 39.831 38.000 0.116 0.000 1.238 255 I HN 0.457 nan 8.210 nan 0.000 0.426 256 F N 5.786 125.747 119.950 0.018 0.000 3.019 256 F HA -0.347 4.180 4.527 -0.000 0.000 0.259 256 F C 1.068 176.879 175.800 0.019 0.000 0.976 256 F CA 1.585 59.599 58.000 0.024 0.000 0.876 256 F CB -1.412 37.610 39.000 0.037 0.000 0.784 256 F HN 0.794 nan 8.300 nan 0.000 0.786 257 D N -3.923 116.549 120.400 0.119 0.000 2.593 257 D HA -0.228 4.412 4.640 -0.000 0.000 0.176 257 D C 0.442 176.789 176.300 0.077 0.000 1.580 257 D CA 1.194 55.238 54.000 0.072 0.000 1.831 257 D CB -1.224 39.609 40.800 0.054 0.000 1.384 257 D HN 0.261 nan 8.370 nan 0.000 0.479 258 V N 4.229 124.205 119.914 0.102 0.000 2.678 258 V HA 0.013 4.133 4.120 -0.000 0.000 0.304 258 V C -1.707 174.421 176.094 0.057 0.000 1.086 258 V CA 0.200 62.545 62.300 0.076 0.000 1.246 258 V CB 0.231 32.100 31.823 0.077 0.000 0.861 258 V HN 0.077 nan 8.190 nan 0.000 0.491 259 P HA 0.237 nan 4.420 nan 0.000 0.281 259 P C -0.751 176.571 177.300 0.036 0.000 1.286 259 P CA -0.034 63.088 63.100 0.038 0.000 0.772 259 P CB 1.033 32.755 31.700 0.037 0.000 0.862 260 V N 7.341 127.268 119.914 0.022 0.000 2.398 260 V HA 0.302 4.422 4.120 -0.000 0.000 0.286 260 V C -2.043 174.046 176.094 -0.009 0.000 1.026 260 V CA -2.265 60.037 62.300 0.003 0.000 0.868 260 V CB 1.499 33.314 31.823 -0.013 0.000 0.982 260 V HN 0.438 nan 8.190 nan 0.000 0.443 261 P HA 0.249 nan 4.420 nan 0.000 0.268 261 P C -0.786 176.470 177.300 -0.073 0.000 1.205 261 P CA -0.103 62.989 63.100 -0.014 0.000 0.771 261 P CB 0.580 32.294 31.700 0.024 0.000 0.858 262 K N 2.356 122.735 120.400 -0.035 0.000 2.508 262 K HA 0.692 5.012 4.320 -0.000 0.000 0.260 262 K C -1.430 175.165 176.600 -0.009 0.000 0.949 262 K CA -0.697 55.569 56.287 -0.035 0.000 0.834 262 K CB 1.552 34.038 32.500 -0.024 0.000 1.365 262 K HN 0.348 nan 8.250 nan 0.000 0.437 263 I N 0.970 121.540 120.570 0.001 0.000 2.894 263 I HA 0.329 4.499 4.170 -0.000 0.000 0.302 263 I C -1.132 175.015 176.117 0.049 0.000 1.188 263 I CA -0.734 60.580 61.300 0.023 0.000 1.014 263 I CB 2.930 40.941 38.000 0.018 0.000 1.242 263 I HN 0.564 nan 8.210 nan 0.000 0.430 264 T N 3.821 118.410 114.554 0.058 0.000 2.881 264 T HA 0.452 4.802 4.350 -0.000 0.000 0.291 264 T C -0.837 173.905 174.700 0.070 0.000 0.990 264 T CA -0.530 61.625 62.100 0.091 0.000 0.976 264 T CB 1.650 70.580 68.868 0.103 0.000 0.970 264 T HN 0.387 nan 8.240 nan 0.000 0.438 265 V N 2.318 122.271 119.914 0.066 0.000 2.384 265 V HA 0.548 4.667 4.120 -0.000 0.000 0.287 265 V C -1.920 174.225 176.094 0.086 0.000 1.020 265 V CA -2.452 59.886 62.300 0.065 0.000 0.850 265 V CB 1.477 33.336 31.823 0.060 0.000 0.987 265 V HN 0.503 nan 8.190 nan 0.000 0.436 266 P HA -0.150 nan 4.420 nan 0.000 0.222 266 P C 0.693 178.070 177.300 0.129 0.000 1.142 266 P CA 0.618 63.764 63.100 0.076 0.000 0.788 266 P CB -0.263 31.455 31.700 0.031 0.000 0.767 267 F N -0.001 119.938 119.950 -0.018 0.000 1.439 267 F HA -0.269 4.258 4.527 -0.000 0.000 0.117 267 F C -0.315 175.476 175.800 -0.016 0.000 0.239 267 F CA 0.822 58.808 58.000 -0.022 0.000 0.372 267 F CB 0.036 39.015 39.000 -0.035 0.000 0.736 267 F HN -0.100 nan 8.300 nan 0.000 0.655 268 K N 4.762 124.474 120.400 -1.146 0.000 2.542 268 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 268 K C -1.122 174.882 176.600 -0.994 0.000 0.932 268 K CA -0.500 55.290 56.287 -0.827 0.000 0.820 268 K CB 2.090 34.377 32.500 -0.355 0.000 1.345 268 K HN 0.535 nan 8.250 nan 0.000 0.432 269 V N 1.733 121.287 119.914 -0.599 0.000 3.145 269 V HA -0.172 3.947 4.120 -0.000 0.000 0.276 269 V C 1.191 177.148 176.094 -0.229 0.000 1.055 269 V CA 1.677 63.790 62.300 -0.313 0.000 1.199 269 V CB -1.702 30.022 31.823 -0.165 0.000 0.758 269 V HN 1.033 nan 8.190 nan 0.000 0.418 270 G N 3.322 112.037 108.800 -0.142 0.000 2.291 270 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.271 270 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.271 270 G C 0.021 174.911 174.900 -0.017 0.000 1.099 270 G CA 0.244 45.330 45.100 -0.023 0.000 0.919 270 G HN 0.916 nan 8.290 nan 0.000 0.496 271 R N -0.212 120.308 120.500 0.032 0.000 2.460 271 R HA 0.436 4.775 4.340 -0.000 0.000 0.303 271 R C 0.019 176.461 176.300 0.236 0.000 0.968 271 R CA -0.721 55.440 56.100 0.103 0.000 0.889 271 R CB 0.672 30.996 30.300 0.040 0.000 1.123 271 R HN 0.306 nan 8.270 nan 0.000 0.455 272 N N 4.182 122.961 118.700 0.131 0.000 2.437 272 N HA 0.099 4.839 4.740 -0.000 0.000 0.243 272 N C 0.875 176.438 175.510 0.089 0.000 1.041 272 N CA -0.288 52.823 53.050 0.101 0.000 0.940 272 N CB 0.756 39.279 38.487 0.061 0.000 1.133 272 N HN 0.584 nan 8.380 nan 0.000 0.506 273 L N 3.319 124.585 121.223 0.070 0.000 2.109 273 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 273 L C 2.545 179.418 176.870 0.005 0.000 1.086 273 L CA 0.749 55.606 54.840 0.029 0.000 0.760 273 L CB -0.581 41.450 42.059 -0.047 0.000 0.910 273 L HN 0.656 nan 8.230 nan 0.000 0.437 274 A N 1.149 123.969 122.820 -0.001 0.000 1.881 274 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 274 A C 2.144 179.736 177.584 0.013 0.000 1.215 274 A CA 2.206 54.242 52.037 -0.003 0.000 0.648 274 A CB -0.680 18.323 19.000 0.005 0.000 0.832 274 A HN 0.305 nan 8.150 nan 0.000 0.455 275 I N -0.112 120.476 120.570 0.031 0.000 2.252 275 I HA -0.162 4.007 4.170 -0.000 0.000 0.245 275 I C 2.320 178.461 176.117 0.040 0.000 1.102 275 I CA 0.947 62.273 61.300 0.043 0.000 1.385 275 I CB -1.375 36.652 38.000 0.045 0.000 1.064 275 I HN 0.214 nan 8.210 nan 0.000 0.414 276 I N 0.958 121.550 120.570 0.036 0.000 2.286 276 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 276 I C 2.662 178.792 176.117 0.021 0.000 1.115 276 I CA 1.406 62.726 61.300 0.033 0.000 1.392 276 I CB -1.010 37.014 38.000 0.041 0.000 1.065 276 I HN 0.166 nan 8.210 nan 0.000 0.418 277 I N 0.274 120.846 120.570 0.003 0.000 2.286 277 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 277 I C 2.442 178.544 176.117 -0.025 0.000 1.104 277 I CA 0.914 62.201 61.300 -0.022 0.000 1.397 277 I CB -0.379 37.591 38.000 -0.050 0.000 1.072 277 I HN 0.234 nan 8.210 nan 0.000 0.417 278 E N 0.663 120.850 120.200 -0.021 0.000 2.049 278 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 278 E C 2.306 178.960 176.600 0.089 0.000 1.007 278 E CA 1.873 58.280 56.400 0.012 0.000 0.809 278 E CB -0.073 29.675 29.700 0.081 0.000 0.749 278 E HN 0.297 nan 8.360 nan 0.000 0.450 279 V N 1.205 121.163 119.914 0.073 0.000 2.295 279 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 279 V C 2.379 178.512 176.094 0.066 0.000 1.049 279 V CA 1.752 64.092 62.300 0.068 0.000 1.024 279 V CB -0.928 30.923 31.823 0.047 0.000 0.648 279 V HN 0.335 nan 8.190 nan 0.000 0.447 280 A N 0.331 123.183 122.820 0.053 0.000 1.927 280 A HA -0.266 4.053 4.320 -0.000 0.000 0.220 280 A C 2.425 180.070 177.584 0.103 0.000 1.185 280 A CA 2.724 54.800 52.037 0.065 0.000 0.639 280 A CB -0.923 18.096 19.000 0.033 0.000 0.820 280 A HN 0.632 nan 8.150 nan 0.000 0.451 281 A N -1.035 121.833 122.820 0.080 0.000 1.898 281 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 281 A C 2.284 179.976 177.584 0.181 0.000 1.181 281 A CA 1.759 53.866 52.037 0.117 0.000 0.620 281 A CB -0.495 18.534 19.000 0.049 0.000 0.819 281 A HN 0.545 nan 8.150 nan 0.000 0.442 282 M N -0.777 118.906 119.600 0.138 0.000 2.086 282 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 282 M C 2.247 178.587 176.300 0.067 0.000 1.067 282 M CA 1.750 57.097 55.300 0.079 0.000 1.116 282 M CB -0.554 32.060 32.600 0.024 0.000 1.348 282 M HN 0.605 nan 8.290 nan 0.000 0.407 283 N N 0.035 118.784 118.700 0.081 0.000 2.120 283 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 283 N C 1.775 177.349 175.510 0.107 0.000 1.024 283 N CA 1.141 54.235 53.050 0.073 0.000 0.852 283 N CB 0.000 38.532 38.487 0.075 0.000 1.003 283 N HN 0.159 nan 8.380 nan 0.000 0.424 284 F N 2.383 122.345 119.950 0.021 0.000 2.043 284 F HA -0.217 4.309 4.527 -0.001 0.000 0.297 284 F C 2.704 178.523 175.800 0.033 0.000 1.121 284 F CA 1.808 59.823 58.000 0.025 0.000 1.199 284 F CB -0.572 38.440 39.000 0.020 0.000 0.968 284 F HN -0.075 nan 8.300 nan 0.000 0.478 285 R N 0.476 120.968 120.500 -0.013 0.000 2.127 285 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 285 R C 2.263 178.511 176.300 -0.086 0.000 1.134 285 R CA 1.384 57.424 56.100 -0.100 0.000 0.975 285 R CB -0.702 29.621 30.300 0.038 0.000 0.865 285 R HN 0.409 nan 8.270 nan 0.000 0.447 286 A N 1.103 123.902 122.820 -0.035 0.000 1.877 286 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 286 A C 1.980 179.600 177.584 0.061 0.000 1.186 286 A CA 1.757 53.816 52.037 0.036 0.000 0.620 286 A CB -0.419 18.581 19.000 -0.000 0.000 0.822 286 A HN 0.389 nan 8.150 nan 0.000 0.443 287 K N -0.287 120.085 120.400 -0.046 0.000 2.057 287 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 287 K C 2.264 178.782 176.600 -0.136 0.000 1.049 287 K CA 1.456 57.704 56.287 -0.064 0.000 0.931 287 K CB -0.246 32.204 32.500 -0.084 0.000 0.714 287 K HN 0.490 nan 8.250 nan 0.000 0.440 288 S N 0.100 115.629 115.700 -0.284 0.000 2.547 288 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 288 S C 1.429 175.935 174.600 -0.155 0.000 0.980 288 S CA 0.798 58.803 58.200 -0.324 0.000 0.941 288 S CB 0.025 62.863 63.200 -0.604 0.000 0.763 288 S HN 0.217 nan 8.310 nan 0.000 0.532 289 M N -0.000 119.559 119.600 -0.068 0.000 2.340 289 M HA 0.329 4.809 4.480 -0.000 0.000 0.345 289 M C 0.904 177.141 176.300 -0.104 0.000 1.008 289 M CA 0.329 55.621 55.300 -0.013 0.000 0.987 289 M CB 1.399 34.076 32.600 0.127 0.000 1.598 289 M HN 0.504 nan 8.290 nan 0.000 0.569 290 G N -0.212 108.496 108.800 -0.154 0.000 2.254 290 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.193 290 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.193 290 G C -1.063 173.701 174.900 -0.227 0.000 1.233 290 G CA -0.827 44.075 45.100 -0.330 0.000 1.290 290 G HN 0.326 nan 8.290 nan 0.000 0.517 291 Y N 1.395 121.677 120.300 -0.030 0.000 2.737 291 Y HA -0.135 4.415 4.550 -0.000 0.000 0.173 291 Y C 1.276 177.162 175.900 -0.024 0.000 1.658 291 Y CA 1.224 59.310 58.100 -0.024 0.000 1.207 291 Y CB -0.597 37.846 38.460 -0.028 0.000 1.810 291 Y HN 0.696 nan 8.280 nan 0.000 0.293 292 D N 1.572 122.025 120.400 0.089 0.000 2.414 292 D HA 0.101 4.741 4.640 -0.000 0.000 0.237 292 D C 1.810 178.157 176.300 0.079 0.000 0.975 292 D CA 1.504 55.542 54.000 0.064 0.000 0.917 292 D CB 0.396 41.217 40.800 0.034 0.000 1.061 292 D HN 0.658 nan 8.370 nan 0.000 0.480 293 A N -0.725 122.149 122.820 0.090 0.000 1.485 293 A HA -0.300 4.020 4.320 -0.000 0.000 0.220 293 A C 1.961 179.613 177.584 0.114 0.000 0.519 293 A CA 2.326 54.417 52.037 0.090 0.000 1.115 293 A CB -2.362 16.673 19.000 0.059 0.000 1.457 293 A HN 0.373 nan 8.150 nan 0.000 0.718 294 T N 0.543 115.153 114.554 0.093 0.000 2.643 294 T HA -0.124 4.225 4.350 -0.000 0.000 0.264 294 T C 1.737 176.517 174.700 0.133 0.000 1.045 294 T CA 1.729 63.902 62.100 0.121 0.000 1.155 294 T CB -0.318 68.598 68.868 0.081 0.000 0.863 294 T HN 0.681 nan 8.240 nan 0.000 0.420 295 K N 0.495 120.941 120.400 0.078 0.000 2.209 295 K HA -0.041 4.278 4.320 -0.000 0.000 0.204 295 K C 2.425 179.043 176.600 0.030 0.000 1.048 295 K CA 1.198 57.511 56.287 0.043 0.000 0.940 295 K CB -0.199 32.315 32.500 0.023 0.000 0.729 295 K HN 0.283 nan 8.250 nan 0.000 0.451 296 T N 0.568 115.160 114.554 0.064 0.000 2.937 296 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 296 T C 1.351 176.089 174.700 0.063 0.000 1.051 296 T CA 0.484 62.615 62.100 0.052 0.000 1.141 296 T CB -0.177 68.739 68.868 0.080 0.000 0.879 296 T HN 0.233 nan 8.240 nan 0.000 0.459 297 F N 2.087 122.021 119.950 -0.026 0.000 2.102 297 F HA -0.096 4.431 4.527 0.000 0.000 0.298 297 F C 2.324 178.091 175.800 -0.055 0.000 1.105 297 F CA 1.401 59.383 58.000 -0.031 0.000 1.239 297 F CB -0.022 38.968 39.000 -0.017 0.000 0.991 297 F HN 0.132 nan 8.300 nan 0.000 0.474 298 E N 0.558 120.653 120.200 -0.175 0.000 2.031 298 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 298 E C 2.119 178.524 176.600 -0.324 0.000 0.994 298 E CA 1.663 57.890 56.400 -0.289 0.000 0.800 298 E CB -0.171 29.474 29.700 -0.091 0.000 0.752 298 E HN 0.464 nan 8.360 nan 0.000 0.447 299 K N 0.635 120.873 120.400 -0.269 0.000 2.044 299 K HA -0.163 4.156 4.320 -0.000 0.000 0.210 299 K C 1.902 178.105 176.600 -0.662 0.000 1.049 299 K CA 1.363 57.379 56.287 -0.450 0.000 0.927 299 K CB -0.213 32.106 32.500 -0.302 0.000 0.713 299 K HN 0.041 nan 8.250 nan 0.000 0.443 300 N N 0.984 119.452 118.700 -0.387 0.000 2.244 300 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 300 N C 1.658 176.986 175.510 -0.304 0.000 1.016 300 N CA 0.691 53.575 53.050 -0.276 0.000 0.866 300 N CB -0.181 38.240 38.487 -0.110 0.000 0.980 300 N HN 0.057 nan 8.380 nan 0.000 0.430 301 L N 1.099 122.051 121.223 -0.452 0.000 2.072 301 L HA 0.025 4.364 4.340 -0.000 0.000 0.205 301 L C 1.773 178.482 176.870 -0.267 0.000 1.079 301 L CA 1.472 56.052 54.840 -0.433 0.000 0.752 301 L CB -1.086 40.538 42.059 -0.724 0.000 0.906 301 L HN 0.047 nan 8.230 nan 0.000 0.436 302 N N -1.251 117.270 118.700 -0.299 0.000 2.069 302 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 302 N C 1.875 177.370 175.510 -0.025 0.000 1.031 302 N CA 1.742 54.689 53.050 -0.171 0.000 0.852 302 N CB -0.067 38.311 38.487 -0.181 0.000 1.018 302 N HN 0.470 nan 8.380 nan 0.000 0.423 303 H N -0.082 118.958 119.070 -0.051 0.000 2.462 303 H HA 0.029 4.585 4.556 -0.000 0.000 0.292 303 H C 2.000 177.332 175.328 0.006 0.000 1.049 303 H CA 0.441 56.480 56.048 -0.016 0.000 1.334 303 H CB -0.454 29.303 29.762 -0.008 0.000 1.404 303 H HN 0.264 nan 8.280 nan 0.000 0.544 304 L N 0.238 121.495 121.223 0.056 0.000 2.083 304 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 304 L C 2.271 179.161 176.870 0.033 0.000 1.083 304 L CA 1.138 55.990 54.840 0.020 0.000 0.752 304 L CB -0.313 41.713 42.059 -0.055 0.000 0.899 304 L HN 0.221 nan 8.230 nan 0.000 0.433 305 I N -0.415 120.163 120.570 0.013 0.000 2.252 305 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 305 I C 2.600 178.753 176.117 0.060 0.000 1.102 305 I CA 1.043 62.355 61.300 0.021 0.000 1.385 305 I CB -0.417 37.578 38.000 -0.007 0.000 1.064 305 I HN 0.326 nan 8.210 nan 0.000 0.414 306 E N 1.016 121.262 120.200 0.077 0.000 2.267 306 E HA -0.262 4.087 4.350 -0.000 0.000 0.197 306 E C 0.881 177.535 176.600 0.090 0.000 0.998 306 E CA 0.943 57.387 56.400 0.073 0.000 0.830 306 E CB -0.198 29.544 29.700 0.071 0.000 0.751 306 E HN 0.394 nan 8.360 nan 0.000 0.491 307 H N 1.801 120.880 119.070 0.015 0.000 2.652 307 H HA 0.178 4.734 4.556 -0.000 0.000 0.349 307 H C -0.200 175.131 175.328 0.005 0.000 1.099 307 H CA 0.517 56.570 56.048 0.008 0.000 1.417 307 H CB 0.404 30.173 29.762 0.013 0.000 1.457 307 H HN 0.227 nan 8.280 nan 0.000 0.568 308 N N 2.709 121.611 118.700 0.337 0.000 4.107 308 N HA 0.133 4.873 4.740 -0.000 0.000 0.213 308 N C -1.410 174.153 175.510 0.088 0.000 1.216 308 N CA -0.763 52.431 53.050 0.240 0.000 0.925 308 N CB 1.743 40.296 38.487 0.111 0.000 1.541 308 N HN 0.703 nan 8.380 nan 0.000 0.524 309 E N 0.000 120.254 120.200 0.091 0.000 2.725 309 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 309 E CA 0.000 56.425 56.400 0.043 0.000 0.976 309 E CB 0.000 29.725 29.700 0.042 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440