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 3dac_1_A DATA FIRST_RESID 22 DATA SEQUENCE TQVHPRAPLL QILKVAGAQE EVFTVKEVMH YLGQYIMMKQ LYDKQRQHIV DATA SEQUENCE HCHDDPLGEL LEVGSFSVKN PSPLYEMLKR NLVIL 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.729 174.700 0.049 0.000 1.109 22 T CA 0.000 62.118 62.100 0.030 0.000 1.349 22 T CB 0.000 68.882 68.868 0.023 0.000 0.612 23 Q N 1.136 120.968 119.800 0.052 0.000 2.222 23 Q HA 0.789 5.214 4.340 0.141 0.000 0.252 23 Q C 0.068 176.125 176.000 0.095 0.000 0.926 23 Q CA -1.178 54.670 55.803 0.076 0.000 0.899 23 Q CB 2.542 31.314 28.738 0.058 0.000 1.250 23 Q HN 0.902 nan 8.270 nan 0.000 0.441 24 V N -1.372 118.627 119.914 0.142 0.000 2.962 24 V HA 0.539 4.744 4.120 0.141 0.000 0.313 24 V C -1.438 174.799 176.094 0.239 0.000 1.099 24 V CA -0.994 61.401 62.300 0.157 0.000 0.971 24 V CB 1.980 33.876 31.823 0.123 0.000 1.028 24 V HN 0.871 nan 8.190 nan 0.000 0.430 25 H N 3.429 122.562 119.070 0.106 0.000 2.685 25 H HA 0.693 5.335 4.556 0.142 0.000 0.307 25 H C -2.921 172.464 175.328 0.095 0.000 1.017 25 H CA -1.883 54.235 56.048 0.118 0.000 1.237 25 H CB 2.052 31.854 29.762 0.066 0.000 1.409 25 H HN 0.588 nan 8.280 nan 0.000 0.488 26 P HA 0.093 nan 4.420 nan 0.000 0.271 26 P C -0.263 176.913 177.300 -0.206 0.000 1.216 26 P CA -0.168 62.838 63.100 -0.158 0.000 0.776 26 P CB 0.756 32.349 31.700 -0.179 0.000 0.881 27 R N 1.970 122.416 120.500 -0.089 0.000 2.738 27 R HA 0.220 4.645 4.340 0.141 0.000 0.268 27 R C 1.656 177.913 176.300 -0.071 0.000 1.062 27 R CA -0.011 56.059 56.100 -0.049 0.000 1.158 27 R CB 0.043 30.332 30.300 -0.018 0.000 1.046 27 R HN 0.486 nan 8.270 nan 0.000 0.493 28 A N 4.078 126.875 122.820 -0.039 0.000 1.896 28 A HA -0.186 4.219 4.320 0.141 0.000 0.220 28 A C -0.556 176.998 177.584 -0.051 0.000 1.206 28 A CA 1.701 53.717 52.037 -0.036 0.000 0.647 28 A CB -1.534 17.459 19.000 -0.010 0.000 0.828 28 A HN 0.616 nan 8.150 nan 0.000 0.455 29 P HA -0.080 nan 4.420 nan 0.000 0.219 29 P C 1.585 178.828 177.300 -0.096 0.000 1.150 29 P CA 0.778 63.842 63.100 -0.060 0.000 0.814 29 P CB -0.080 31.590 31.700 -0.050 0.000 0.787 30 L N -0.768 120.389 121.223 -0.110 0.000 2.072 30 L HA -0.043 4.381 4.340 0.141 0.000 0.205 30 L C 2.116 178.881 176.870 -0.174 0.000 1.079 30 L CA 1.568 56.316 54.840 -0.154 0.000 0.752 30 L CB -1.606 40.364 42.059 -0.148 0.000 0.906 30 L HN -0.158 nan 8.230 nan 0.000 0.436 31 L N -0.372 120.765 121.223 -0.144 0.000 2.079 31 L HA -0.248 4.177 4.340 0.141 0.000 0.210 31 L C 2.502 179.314 176.870 -0.096 0.000 1.081 31 L CA 1.776 56.542 54.840 -0.124 0.000 0.752 31 L CB -0.684 41.324 42.059 -0.084 0.000 0.896 31 L HN 0.453 nan 8.230 nan 0.000 0.433 32 Q N -0.722 119.030 119.800 -0.081 0.000 2.061 32 Q HA -0.229 4.196 4.340 0.141 0.000 0.204 32 Q C 2.323 178.284 176.000 -0.065 0.000 0.984 32 Q CA 2.146 57.918 55.803 -0.053 0.000 0.846 32 Q CB -0.254 28.462 28.738 -0.038 0.000 0.902 32 Q HN 0.572 nan 8.270 nan 0.000 0.421 33 I N 0.652 121.133 120.570 -0.148 0.000 2.179 33 I HA -0.308 3.947 4.170 0.141 0.000 0.242 33 I C 2.183 178.196 176.117 -0.174 0.000 1.088 33 I CA 1.104 62.238 61.300 -0.276 0.000 1.357 33 I CB -0.223 37.457 38.000 -0.534 0.000 1.051 33 I HN 0.208 nan 8.210 nan 0.000 0.409 34 L N 0.217 121.329 121.223 -0.186 0.000 2.083 34 L HA -0.215 4.210 4.340 0.141 0.000 0.209 34 L C 2.509 179.297 176.870 -0.136 0.000 1.083 34 L CA 1.414 56.143 54.840 -0.185 0.000 0.752 34 L CB -0.646 41.189 42.059 -0.373 0.000 0.899 34 L HN 0.196 nan 8.230 nan 0.000 0.433 35 K N -0.186 120.166 120.400 -0.080 0.000 2.097 35 K HA -0.112 4.293 4.320 0.141 0.000 0.205 35 K C 2.089 178.705 176.600 0.027 0.000 1.050 35 K CA 1.023 57.290 56.287 -0.033 0.000 0.938 35 K CB -0.178 32.315 32.500 -0.012 0.000 0.718 35 K HN 0.101 nan 8.250 nan 0.000 0.442 36 V N 1.532 121.493 119.914 0.079 0.000 2.332 36 V HA -0.265 3.940 4.120 0.141 0.000 0.248 36 V C 2.190 178.379 176.094 0.160 0.000 1.055 36 V CA 2.114 64.500 62.300 0.143 0.000 1.038 36 V CB -0.655 31.331 31.823 0.273 0.000 0.651 36 V HN 0.356 nan 8.190 nan 0.000 0.450 37 A N -0.888 122.062 122.820 0.217 0.000 2.239 37 A HA 0.335 4.740 4.320 0.141 0.000 0.209 37 A C 1.915 179.659 177.584 0.267 0.000 1.171 37 A CA 1.228 53.417 52.037 0.254 0.000 0.768 37 A CB -0.554 18.655 19.000 0.348 0.000 0.790 37 A HN 1.256 nan 8.150 nan 0.000 0.478 38 G N -2.602 106.283 108.800 0.142 0.000 2.184 38 G HA2 0.158 4.203 3.960 0.141 0.000 0.206 38 G HA3 0.158 4.203 3.960 0.141 0.000 0.206 38 G C 0.353 175.267 174.900 0.024 0.000 0.995 38 G CA 0.043 45.232 45.100 0.149 0.000 0.651 38 G HN 1.531 nan 8.290 nan 0.000 0.511 39 A N 0.036 122.656 122.820 -0.332 0.000 2.450 39 A HA 0.641 5.046 4.320 0.141 0.000 0.255 39 A C 1.039 178.549 177.584 -0.123 0.000 1.096 39 A CA 1.002 52.721 52.037 -0.529 0.000 0.778 39 A CB 0.311 18.898 19.000 -0.688 0.000 1.031 39 A HN 0.489 nan 8.150 nan 0.000 0.494 40 Q N 0.699 120.463 119.800 -0.060 0.000 2.281 40 Q HA 0.183 4.608 4.340 0.141 0.000 0.215 40 Q C 0.844 176.800 176.000 -0.074 0.000 0.867 40 Q CA 0.693 56.477 55.803 -0.033 0.000 0.940 40 Q CB 0.391 29.126 28.738 -0.005 0.000 1.111 40 Q HN 0.939 nan 8.270 nan 0.000 0.513 41 E N 0.642 120.740 120.200 -0.171 0.000 2.254 41 E HA 0.475 4.910 4.350 0.141 0.000 0.261 41 E C 0.483 176.882 176.600 -0.336 0.000 1.051 41 E CA 0.318 56.506 56.400 -0.354 0.000 0.902 41 E CB 0.264 29.573 29.700 -0.652 0.000 1.168 41 E HN 0.297 nan 8.360 nan 0.000 0.423 42 E N -0.593 119.444 120.200 -0.272 0.000 2.447 42 E HA 0.421 4.856 4.350 0.141 0.000 0.204 42 E C 0.380 176.957 176.600 -0.039 0.000 0.977 42 E CA 0.702 57.069 56.400 -0.056 0.000 0.950 42 E CB 0.647 30.394 29.700 0.078 0.000 0.975 42 E HN 0.456 nan 8.360 nan 0.000 0.496 43 V N 0.610 120.363 119.914 -0.268 0.000 2.628 43 V HA 0.793 4.997 4.120 0.141 0.000 0.306 43 V C -0.963 174.875 176.094 -0.426 0.000 1.045 43 V CA -0.729 61.511 62.300 -0.100 0.000 0.905 43 V CB 1.214 33.038 31.823 0.001 0.000 0.997 43 V HN 0.427 nan 8.190 nan 0.000 0.436 44 F N 0.473 120.458 119.950 0.058 0.000 2.643 44 F HA 0.627 5.241 4.527 0.146 0.000 0.314 44 F C 0.507 176.344 175.800 0.061 0.000 1.096 44 F CA -0.858 57.182 58.000 0.068 0.000 0.953 44 F CB 2.144 41.192 39.000 0.081 0.000 1.345 44 F HN 0.535 nan 8.300 nan 0.000 0.468 45 T N -1.861 112.854 114.554 0.269 0.000 2.874 45 T HA 0.343 4.778 4.350 0.141 0.000 0.281 45 T C 0.835 175.639 174.700 0.174 0.000 0.994 45 T CA -0.695 61.508 62.100 0.171 0.000 1.015 45 T CB 1.372 70.309 68.868 0.115 0.000 1.028 45 T HN 0.350 nan 8.240 nan 0.000 0.523 46 V N 1.428 121.405 119.914 0.106 0.000 2.407 46 V HA -0.138 4.067 4.120 0.141 0.000 0.248 46 V C 2.822 178.967 176.094 0.085 0.000 1.055 46 V CA 2.230 64.577 62.300 0.078 0.000 1.049 46 V CB -1.010 30.838 31.823 0.042 0.000 0.662 46 V HN 1.040 nan 8.190 nan 0.000 0.455 47 K N 0.380 120.830 120.400 0.084 0.000 2.032 47 K HA -0.256 4.149 4.320 0.141 0.000 0.209 47 K C 2.089 178.756 176.600 0.111 0.000 1.048 47 K CA 2.122 58.457 56.287 0.080 0.000 0.927 47 K CB -0.174 32.359 32.500 0.056 0.000 0.712 47 K HN 0.580 nan 8.250 nan 0.000 0.441 48 E N -0.060 120.237 120.200 0.162 0.000 2.072 48 E HA -0.151 4.284 4.350 0.141 0.000 0.191 48 E C 2.009 178.784 176.600 0.291 0.000 0.985 48 E CA 1.323 57.878 56.400 0.259 0.000 0.801 48 E CB 0.064 30.033 29.700 0.449 0.000 0.750 48 E HN 0.109 nan 8.360 nan 0.000 0.452 49 V N 1.303 121.309 119.914 0.154 0.000 2.343 49 V HA -0.283 3.922 4.120 0.141 0.000 0.247 49 V C 2.290 178.414 176.094 0.049 0.000 1.051 49 V CA 1.401 63.694 62.300 -0.012 0.000 1.036 49 V CB -0.341 31.425 31.823 -0.094 0.000 0.654 49 V HN 0.347 nan 8.190 nan 0.000 0.451 50 M N -0.535 119.110 119.600 0.074 0.000 2.159 50 M HA -0.161 4.404 4.480 0.141 0.000 0.263 50 M C 2.221 178.557 176.300 0.060 0.000 1.063 50 M CA 2.058 57.400 55.300 0.071 0.000 1.110 50 M CB -1.484 31.170 32.600 0.090 0.000 1.374 50 M HN 0.577 nan 8.290 nan 0.000 0.411 51 H N -0.048 119.000 119.070 -0.037 0.000 2.290 51 H HA -0.214 4.427 4.556 0.142 0.000 0.298 51 H C 1.709 176.944 175.328 -0.155 0.000 1.087 51 H CA 2.354 58.318 56.048 -0.139 0.000 1.291 51 H CB -0.294 29.302 29.762 -0.277 0.000 1.369 51 H HN 0.289 nan 8.280 nan 0.000 0.492 52 Y N 0.025 120.308 120.300 -0.028 0.000 2.242 52 Y HA -0.095 4.539 4.550 0.139 0.000 0.291 52 Y C 2.605 178.467 175.900 -0.063 0.000 1.137 52 Y CA 1.070 59.123 58.100 -0.079 0.000 1.181 52 Y CB -0.339 38.113 38.460 -0.013 0.000 0.989 52 Y HN 0.195 nan 8.280 nan 0.000 0.527 53 L N -1.097 120.169 121.223 0.070 0.000 2.046 53 L HA -0.187 4.238 4.340 0.141 0.000 0.208 53 L C 2.690 179.619 176.870 0.097 0.000 1.077 53 L CA 1.397 56.273 54.840 0.059 0.000 0.747 53 L CB -1.175 40.892 42.059 0.013 0.000 0.896 53 L HN 0.318 nan 8.230 nan 0.000 0.432 54 G N -0.954 107.857 108.800 0.018 0.000 2.446 54 G HA2 -0.262 3.783 3.960 0.141 0.000 0.217 54 G HA3 -0.262 3.783 3.960 0.141 0.000 0.217 54 G C 1.508 176.394 174.900 -0.023 0.000 1.168 54 G CA 0.327 45.424 45.100 -0.006 0.000 0.771 54 G HN 0.273 nan 8.290 nan 0.000 0.551 55 Q N -0.499 119.232 119.800 -0.115 0.000 2.084 55 Q HA -0.130 4.294 4.340 0.141 0.000 0.202 55 Q C 2.187 178.225 176.000 0.065 0.000 0.978 55 Q CA 1.285 57.041 55.803 -0.078 0.000 0.844 55 Q CB -0.604 28.038 28.738 -0.161 0.000 0.898 55 Q HN 0.692 nan 8.270 nan 0.000 0.426 56 Y N 0.954 121.257 120.300 0.006 0.000 2.145 56 Y HA -0.194 4.438 4.550 0.136 0.000 0.286 56 Y C 2.153 178.074 175.900 0.035 0.000 1.145 56 Y CA 1.398 59.514 58.100 0.028 0.000 1.148 56 Y CB -0.258 38.218 38.460 0.028 0.000 0.981 56 Y HN -0.003 nan 8.280 nan 0.000 0.507 57 I N -0.237 120.468 120.570 0.226 0.000 2.226 57 I HA -0.360 3.895 4.170 0.141 0.000 0.245 57 I C 2.635 178.828 176.117 0.126 0.000 1.100 57 I CA 1.897 63.295 61.300 0.163 0.000 1.374 57 I CB -0.346 37.776 38.000 0.202 0.000 1.057 57 I HN 0.384 nan 8.210 nan 0.000 0.413 58 M N 1.081 120.758 119.600 0.128 0.000 2.086 58 M HA -0.249 4.316 4.480 0.141 0.000 0.261 58 M C 2.484 178.838 176.300 0.090 0.000 1.067 58 M CA 1.982 57.386 55.300 0.174 0.000 1.116 58 M CB -0.109 32.529 32.600 0.063 0.000 1.348 58 M HN 0.223 nan 8.290 nan 0.000 0.407 59 M N -1.027 118.566 119.600 -0.012 0.000 2.254 59 M HA -0.082 4.482 4.480 0.141 0.000 0.265 59 M C 1.151 177.374 176.300 -0.128 0.000 1.066 59 M CA 1.464 56.730 55.300 -0.057 0.000 1.123 59 M CB -0.696 31.870 32.600 -0.056 0.000 1.388 59 M HN 0.074 nan 8.290 nan 0.000 0.425 60 K N 1.162 121.423 120.400 -0.232 0.000 2.459 60 K HA 0.095 4.499 4.320 0.141 0.000 0.193 60 K C 0.124 176.596 176.600 -0.214 0.000 1.030 60 K CA 0.252 56.378 56.287 -0.270 0.000 1.026 60 K CB -0.109 32.115 32.500 -0.460 0.000 0.809 60 K HN 0.615 nan 8.250 nan 0.000 0.504 61 Q N 0.355 120.042 119.800 -0.189 0.000 2.463 61 Q HA -0.174 4.251 4.340 0.141 0.000 0.299 61 Q C 0.509 176.225 176.000 -0.474 0.000 1.353 61 Q CA 0.108 55.674 55.803 -0.396 0.000 0.828 61 Q CB -2.014 26.518 28.738 -0.343 0.000 1.157 61 Q HN 0.305 nan 8.270 nan 0.000 0.436 62 L N -0.495 120.563 121.223 -0.275 0.000 2.418 62 L HA 0.005 4.430 4.340 0.141 0.000 0.218 62 L C 1.076 177.847 176.870 -0.165 0.000 1.125 62 L CA 0.277 55.015 54.840 -0.170 0.000 0.835 62 L CB -0.340 41.692 42.059 -0.046 0.000 0.953 62 L HN 0.394 nan 8.230 nan 0.000 0.454 63 Y N -0.697 119.548 120.300 -0.091 0.000 2.397 63 Y HA 0.150 4.780 4.550 0.133 0.000 0.335 63 Y C 0.510 176.373 175.900 -0.062 0.000 1.213 63 Y CA -1.519 56.497 58.100 -0.140 0.000 1.391 63 Y CB -0.200 38.184 38.460 -0.127 0.000 1.293 63 Y HN -0.057 nan 8.280 nan 0.000 0.557 64 D N 2.265 122.681 120.400 0.026 0.000 2.458 64 D HA -0.053 4.672 4.640 0.141 0.000 0.243 64 D C 0.533 176.916 176.300 0.138 0.000 1.146 64 D CA 0.068 54.126 54.000 0.097 0.000 0.877 64 D CB 1.084 41.905 40.800 0.035 0.000 1.176 64 D HN 0.723 nan 8.370 nan 0.000 0.461 65 K N 2.951 123.397 120.400 0.077 0.000 2.148 65 K HA -0.135 4.269 4.320 0.141 0.000 0.204 65 K C 1.877 178.542 176.600 0.108 0.000 1.050 65 K CA 1.152 57.500 56.287 0.102 0.000 0.942 65 K CB -0.093 32.422 32.500 0.025 0.000 0.724 65 K HN 0.510 nan 8.250 nan 0.000 0.446 66 Q N -0.358 119.486 119.800 0.074 0.000 2.226 66 Q HA 0.206 4.631 4.340 0.141 0.000 0.199 66 Q C 0.405 176.441 176.000 0.061 0.000 0.945 66 Q CA 0.991 56.829 55.803 0.058 0.000 0.861 66 Q CB 0.444 29.208 28.738 0.043 0.000 0.953 66 Q HN 0.294 nan 8.270 nan 0.000 0.490 67 R N 1.207 121.733 120.500 0.043 0.000 2.477 67 R HA 0.284 4.709 4.340 0.141 0.000 0.285 67 R C -0.052 176.204 176.300 -0.073 0.000 1.415 67 R CA -0.056 56.059 56.100 0.025 0.000 1.446 67 R CB 0.641 30.934 30.300 -0.011 0.000 1.110 67 R HN 0.192 nan 8.270 nan 0.000 0.590 68 Q N 1.416 121.239 119.800 0.037 0.000 2.482 68 Q HA -0.074 4.351 4.340 0.141 0.000 0.209 68 Q C 1.227 177.194 176.000 -0.054 0.000 0.961 68 Q CA 0.619 56.426 55.803 0.006 0.000 0.945 68 Q CB 0.197 28.913 28.738 -0.038 0.000 1.012 68 Q HN 0.666 nan 8.270 nan 0.000 0.515 69 H N -0.684 118.337 119.070 -0.082 0.000 2.548 69 H HA 0.092 4.725 4.556 0.128 0.000 0.268 69 H C 0.446 175.662 175.328 -0.188 0.000 0.975 69 H CA 0.006 55.987 56.048 -0.111 0.000 1.195 69 H CB 0.256 29.975 29.762 -0.073 0.000 1.397 69 H HN 0.037 nan 8.280 nan 0.000 0.572 70 I N 2.860 123.025 120.570 -0.676 0.000 2.342 70 I HA 0.138 4.393 4.170 0.141 0.000 0.291 70 I C -0.124 175.626 176.117 -0.611 0.000 1.010 70 I CA -0.808 60.104 61.300 -0.645 0.000 1.308 70 I CB 1.743 39.363 38.000 -0.634 0.000 1.400 70 I HN -0.103 nan 8.210 nan 0.000 0.488 71 V N 6.580 126.032 119.914 -0.770 0.000 2.409 71 V HA 0.292 4.496 4.120 0.141 0.000 0.291 71 V C -0.091 175.674 176.094 -0.548 0.000 1.020 71 V CA -0.739 61.164 62.300 -0.662 0.000 0.848 71 V CB 1.401 32.669 31.823 -0.925 0.000 0.990 71 V HN 0.540 nan 8.190 nan 0.000 0.430 72 H N 4.079 123.063 119.070 -0.145 0.000 2.640 72 H HA 0.228 4.878 4.556 0.155 0.000 0.297 72 H C 0.508 175.757 175.328 -0.131 0.000 1.073 72 H CA -0.352 55.661 56.048 -0.057 0.000 1.305 72 H CB 1.273 31.030 29.762 -0.008 0.000 1.404 72 H HN 0.925 nan 8.280 nan 0.000 0.459 73 C N 1.212 120.547 119.300 0.058 0.000 3.243 73 C HA 0.160 4.704 4.460 0.141 0.000 0.286 73 C C 0.969 175.957 174.990 -0.003 0.000 1.373 73 C CA -0.846 58.189 59.018 0.028 0.000 1.749 73 C CB -2.078 25.756 27.740 0.157 0.000 2.313 73 C HN 0.823 nan 8.230 nan 0.000 0.644 74 H N -0.781 118.345 119.070 0.094 0.000 2.897 74 H HA 0.421 5.056 4.556 0.131 0.000 0.347 74 H C 0.854 176.208 175.328 0.044 0.000 1.068 74 H CA 0.734 56.818 56.048 0.060 0.000 1.426 74 H CB -0.139 29.651 29.762 0.045 0.000 1.410 74 H HN 0.626 nan 8.280 nan 0.000 0.597 75 D N 0.221 120.679 120.400 0.096 0.000 2.945 75 D HA -0.206 4.519 4.640 0.141 0.000 0.225 75 D C -0.263 176.031 176.300 -0.009 0.000 1.158 75 D CA 1.209 55.236 54.000 0.045 0.000 0.805 75 D CB -1.925 38.921 40.800 0.077 0.000 1.098 75 D HN 0.935 nan 8.370 nan 0.000 0.426 76 D N -1.789 118.614 120.400 0.006 0.000 2.857 76 D HA 0.432 5.157 4.640 0.141 0.000 0.227 76 D C -2.145 174.193 176.300 0.063 0.000 1.192 76 D CA -1.392 52.632 54.000 0.040 0.000 0.857 76 D CB 2.270 43.101 40.800 0.051 0.000 1.645 76 D HN -0.066 nan 8.370 nan 0.000 0.482 77 P HA -0.149 nan 4.420 nan 0.000 0.217 77 P C 1.575 178.876 177.300 0.001 0.000 1.148 77 P CA 0.580 63.703 63.100 0.038 0.000 0.834 77 P CB 0.261 31.988 31.700 0.045 0.000 0.783 78 L N -0.307 120.929 121.223 0.021 0.000 2.046 78 L HA -0.033 4.391 4.340 0.141 0.000 0.208 78 L C 2.278 179.156 176.870 0.013 0.000 1.077 78 L CA 2.356 57.178 54.840 -0.029 0.000 0.747 78 L CB -1.645 40.443 42.059 0.048 0.000 0.896 78 L HN -0.035 nan 8.230 nan 0.000 0.432 79 G N -1.103 107.731 108.800 0.057 0.000 2.450 79 G HA2 -0.229 3.815 3.960 0.141 0.000 0.220 79 G HA3 -0.229 3.815 3.960 0.141 0.000 0.220 79 G C 1.383 176.303 174.900 0.034 0.000 1.130 79 G CA 0.691 45.829 45.100 0.064 0.000 0.760 79 G HN 0.449 nan 8.290 nan 0.000 0.557 80 E N 0.444 120.656 120.200 0.019 0.000 2.106 80 E HA -0.017 4.418 4.350 0.141 0.000 0.192 80 E C 2.659 179.251 176.600 -0.013 0.000 0.984 80 E CA 0.378 56.782 56.400 0.006 0.000 0.806 80 E CB -0.337 29.365 29.700 0.003 0.000 0.750 80 E HN 0.441 nan 8.360 nan 0.000 0.458 81 L N 0.200 121.403 121.223 -0.033 0.000 2.072 81 L HA -0.086 4.339 4.340 0.141 0.000 0.205 81 L C 2.527 179.363 176.870 -0.058 0.000 1.079 81 L CA 0.695 55.503 54.840 -0.054 0.000 0.752 81 L CB -0.332 41.676 42.059 -0.086 0.000 0.906 81 L HN 0.094 nan 8.230 nan 0.000 0.436 82 L N -0.603 120.584 121.223 -0.059 0.000 2.217 82 L HA -0.123 4.301 4.340 0.141 0.000 0.211 82 L C 0.797 177.643 176.870 -0.041 0.000 1.107 82 L CA 0.595 55.387 54.840 -0.080 0.000 0.783 82 L CB -0.304 41.697 42.059 -0.096 0.000 0.919 82 L HN 0.315 nan 8.230 nan 0.000 0.442 83 E N -0.995 119.199 120.200 -0.010 0.000 2.971 83 E HA -0.199 4.236 4.350 0.141 0.000 0.278 83 E C -0.314 176.300 176.600 0.024 0.000 1.009 83 E CA 0.523 56.926 56.400 0.006 0.000 0.862 83 E CB -1.968 27.730 29.700 -0.003 0.000 1.436 83 E HN 0.445 nan 8.360 nan 0.000 0.434 84 V N -4.713 115.228 119.914 0.044 0.000 2.962 84 V HA 0.784 4.989 4.120 0.141 0.000 0.313 84 V C 1.143 177.310 176.094 0.121 0.000 1.099 84 V CA -0.177 62.168 62.300 0.075 0.000 0.971 84 V CB 2.030 33.900 31.823 0.078 0.000 1.028 84 V HN 0.023 nan 8.190 nan 0.000 0.430 85 G N 1.531 110.412 108.800 0.135 0.000 2.551 85 G HA2 0.377 4.422 3.960 0.141 0.000 0.216 85 G HA3 0.377 4.422 3.960 0.141 0.000 0.216 85 G C 0.531 175.579 174.900 0.248 0.000 1.137 85 G CA 0.845 46.062 45.100 0.196 0.000 0.798 85 G HN 1.605 nan 8.290 nan 0.000 0.536 86 S N -1.116 114.702 115.700 0.197 0.000 2.588 86 S HA 0.737 5.291 4.470 0.141 0.000 0.269 86 S C -1.046 173.665 174.600 0.184 0.000 1.157 86 S CA -1.022 57.261 58.200 0.138 0.000 0.824 86 S CB 1.805 65.055 63.200 0.083 0.000 1.126 86 S HN 0.854 nan 8.310 nan 0.000 0.464 87 F N -1.046 118.865 119.950 -0.065 0.000 2.662 87 F HA 0.868 5.383 4.527 -0.020 0.000 0.312 87 F C -0.682 175.066 175.800 -0.086 0.000 1.113 87 F CA -0.809 57.153 58.000 -0.063 0.000 0.951 87 F CB 1.352 40.316 39.000 -0.060 0.000 1.344 87 F HN 0.732 nan 8.300 nan 0.000 0.462 88 S N 0.940 116.683 115.700 0.071 0.000 2.462 88 S HA 0.462 5.016 4.470 0.141 0.000 0.294 88 S C 0.533 175.229 174.600 0.160 0.000 1.144 88 S CA -0.538 57.667 58.200 0.008 0.000 1.088 88 S CB 1.489 64.762 63.200 0.122 0.000 1.009 88 S HN 0.690 nan 8.310 nan 0.000 0.484 89 V N 6.047 125.998 119.914 0.062 0.000 2.568 89 V HA -0.136 4.068 4.120 0.141 0.000 0.253 89 V C 2.025 178.184 176.094 0.107 0.000 1.072 89 V CA 1.768 64.150 62.300 0.137 0.000 1.084 89 V CB -0.624 31.242 31.823 0.071 0.000 0.676 89 V HN 0.825 nan 8.190 nan 0.000 0.469 90 K N 0.222 120.684 120.400 0.104 0.000 2.459 90 K HA 0.040 4.444 4.320 0.141 0.000 0.193 90 K C 1.002 177.640 176.600 0.064 0.000 1.030 90 K CA 0.411 56.736 56.287 0.062 0.000 1.026 90 K CB -0.048 32.461 32.500 0.016 0.000 0.809 90 K HN 0.492 nan 8.250 nan 0.000 0.504 91 N N 1.145 119.896 118.700 0.084 0.000 2.723 91 N HA 0.117 4.942 4.740 0.141 0.000 0.290 91 N C -2.297 173.233 175.510 0.034 0.000 1.882 91 N CA -1.268 51.820 53.050 0.063 0.000 0.851 91 N CB 0.924 39.456 38.487 0.075 0.000 1.234 91 N HN -0.121 nan 8.380 nan 0.000 0.491 92 P HA -0.004 nan 4.420 nan 0.000 0.249 92 P C 1.325 178.329 177.300 -0.492 0.000 1.241 92 P CA 0.326 63.239 63.100 -0.311 0.000 0.781 92 P CB 0.229 31.616 31.700 -0.521 0.000 1.088 93 S N 1.044 116.627 115.700 -0.195 0.000 2.387 93 S HA -0.101 4.454 4.470 0.141 0.000 0.230 93 S C -0.570 173.953 174.600 -0.128 0.000 1.035 93 S CA 1.204 59.360 58.200 -0.074 0.000 1.014 93 S CB -2.266 60.952 63.200 0.029 0.000 0.836 93 S HN 0.153 nan 8.310 nan 0.000 0.466 94 P HA -0.000 nan 4.420 nan 0.000 0.218 94 P C 1.693 178.811 177.300 -0.302 0.000 1.149 94 P CA 0.544 63.525 63.100 -0.200 0.000 0.817 94 P CB -0.145 31.436 31.700 -0.198 0.000 0.785 95 L N -1.311 119.608 121.223 -0.507 0.000 1.994 95 L HA -0.160 4.264 4.340 0.141 0.000 0.208 95 L C 2.391 179.129 176.870 -0.220 0.000 1.071 95 L CA 1.838 56.374 54.840 -0.507 0.000 0.745 95 L CB -1.451 40.189 42.059 -0.699 0.000 0.892 95 L HN -0.027 nan 8.230 nan 0.000 0.431 96 Y N -0.637 119.581 120.300 -0.136 0.000 2.181 96 Y HA -0.200 4.456 4.550 0.176 0.000 0.288 96 Y C 2.561 178.416 175.900 -0.074 0.000 1.146 96 Y CA 0.614 58.665 58.100 -0.083 0.000 1.164 96 Y CB -0.161 38.267 38.460 -0.053 0.000 0.982 96 Y HN 0.232 nan 8.280 nan 0.000 0.515 97 E N -0.032 120.208 120.200 0.067 0.000 2.106 97 E HA -0.217 4.218 4.350 0.141 0.000 0.192 97 E C 2.151 178.744 176.600 -0.013 0.000 0.984 97 E CA 0.777 57.190 56.400 0.021 0.000 0.806 97 E CB -0.350 29.350 29.700 -0.000 0.000 0.750 97 E HN 0.452 nan 8.360 nan 0.000 0.458 98 M N 0.617 120.186 119.600 -0.051 0.000 2.117 98 M HA -0.129 4.435 4.480 0.141 0.000 0.262 98 M C 2.132 178.405 176.300 -0.045 0.000 1.065 98 M CA 1.239 56.499 55.300 -0.066 0.000 1.114 98 M CB -0.472 32.058 32.600 -0.117 0.000 1.361 98 M HN 0.076 nan 8.290 nan 0.000 0.408 99 L N 0.042 121.250 121.223 -0.026 0.000 2.083 99 L HA -0.250 4.175 4.340 0.141 0.000 0.209 99 L C 2.445 179.315 176.870 -0.001 0.000 1.083 99 L CA 1.292 56.126 54.840 -0.010 0.000 0.752 99 L CB -0.637 41.439 42.059 0.028 0.000 0.899 99 L HN 0.307 nan 8.230 nan 0.000 0.433 100 K N -0.075 120.331 120.400 0.010 0.000 2.103 100 K HA -0.175 4.229 4.320 0.141 0.000 0.207 100 K C 2.197 178.798 176.600 0.000 0.000 1.048 100 K CA 1.330 57.621 56.287 0.006 0.000 0.930 100 K CB -0.118 32.388 32.500 0.010 0.000 0.716 100 K HN 0.288 nan 8.250 nan 0.000 0.444 101 R N 0.217 120.713 120.500 -0.007 0.000 2.189 101 R HA 0.026 4.451 4.340 0.141 0.000 0.218 101 R C 1.187 177.480 176.300 -0.012 0.000 1.074 101 R CA 0.745 56.839 56.100 -0.010 0.000 0.991 101 R CB 0.056 30.346 30.300 -0.017 0.000 0.883 101 R HN 0.214 nan 8.270 nan 0.000 0.457 102 N N -0.224 118.464 118.700 -0.020 0.000 2.177 102 N HA 0.154 4.978 4.740 0.141 0.000 0.218 102 N C -0.643 174.852 175.510 -0.026 0.000 1.182 102 N CA 0.139 53.170 53.050 -0.031 0.000 0.882 102 N CB 1.210 39.663 38.487 -0.057 0.000 1.052 102 N HN 0.042 nan 8.380 nan 0.000 0.519 103 L N 1.389 122.610 121.223 -0.005 0.000 2.356 103 L HA 0.488 4.913 4.340 0.141 0.000 0.277 103 L C -0.433 176.463 176.870 0.042 0.000 0.996 103 L CA -0.794 54.056 54.840 0.017 0.000 0.822 103 L CB 2.672 44.740 42.059 0.016 0.000 1.256 103 L HN -0.324 nan 8.230 nan 0.000 0.413 104 V N 4.137 124.099 119.914 0.080 0.000 2.383 104 V HA 0.280 4.485 4.120 0.141 0.000 0.275 104 V C 0.436 176.582 176.094 0.088 0.000 1.036 104 V CA -0.438 61.913 62.300 0.086 0.000 0.889 104 V CB 1.615 33.510 31.823 0.119 0.000 0.985 104 V HN 0.447 nan 8.190 nan 0.000 0.459 105 I N 6.200 126.804 120.570 0.056 0.000 2.441 105 I HA 0.329 4.583 4.170 0.141 0.000 0.287 105 I C 0.487 176.629 176.117 0.042 0.000 1.049 105 I CA -0.412 60.918 61.300 0.049 0.000 1.381 105 I CB 0.484 38.502 38.000 0.030 0.000 1.409 105 I HN 0.524 nan 8.210 nan 0.000 0.523 106 L N 0.000 121.250 121.223 0.044 0.000 2.949 106 L HA 0.000 4.425 4.340 0.141 0.000 0.249 106 L CA 0.000 54.856 54.840 0.027 0.000 0.813 106 L CB 0.000 42.078 42.059 0.031 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502