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 3cxe_1_B DATA FIRST_RESID 14 DATA SEQUENCE EHVNAIQEAR RLLNLSRDTA AEMNETVEVI SEMFDLQEPT cLQTRLELYK DATA SEQUENCE QGLRGSLTKL KGPLTMMASH YKQHCPPTPE TScATQIITF ESFKENLKDF DATA SEQUENCE LLVIP 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.546 176.600 -0.090 0.000 1.382 14 E CA 0.000 56.376 56.400 -0.039 0.000 0.976 14 E CB 0.000 29.706 29.700 0.009 0.000 0.812 15 H N 3.059 121.981 119.070 -0.248 0.000 2.524 15 H HA 0.137 4.694 4.556 0.000 0.000 0.282 15 H C 1.754 176.922 175.328 -0.267 0.000 1.016 15 H CA 1.346 57.186 56.048 -0.348 0.000 1.270 15 H CB -0.122 29.165 29.762 -0.792 0.000 1.394 15 H HN -0.031 nan 8.280 nan 0.000 0.568 16 V N 2.461 121.947 119.914 -0.713 0.000 2.324 16 V HA -0.333 3.787 4.120 0.000 0.000 0.250 16 V C 2.209 178.139 176.094 -0.274 0.000 1.060 16 V CA 2.108 64.103 62.300 -0.508 0.000 1.042 16 V CB -0.464 31.182 31.823 -0.296 0.000 0.650 16 V HN 0.552 nan 8.190 nan 0.000 0.450 17 N N 0.454 119.040 118.700 -0.190 0.000 2.106 17 N HA -0.122 4.618 4.740 0.000 0.000 0.188 17 N C 1.993 177.445 175.510 -0.096 0.000 1.029 17 N CA 1.610 54.593 53.050 -0.112 0.000 0.848 17 N CB -0.544 37.897 38.487 -0.077 0.000 1.007 17 N HN 0.485 nan 8.380 nan 0.000 0.423 18 A N 1.626 124.388 122.820 -0.097 0.000 1.927 18 A HA -0.175 4.145 4.320 0.000 0.000 0.220 18 A C 2.315 179.863 177.584 -0.060 0.000 1.185 18 A CA 1.324 53.325 52.037 -0.060 0.000 0.639 18 A CB -0.756 18.220 19.000 -0.039 0.000 0.820 18 A HN 0.223 nan 8.150 nan 0.000 0.451 19 I N -1.319 119.195 120.570 -0.094 0.000 2.130 19 I HA -0.220 3.950 4.170 0.000 0.000 0.234 19 I C 2.694 178.773 176.117 -0.063 0.000 1.067 19 I CA 1.151 62.410 61.300 -0.067 0.000 1.339 19 I CB -0.578 37.368 38.000 -0.090 0.000 1.073 19 I HN 0.275 nan 8.210 nan 0.000 0.405 20 Q N 0.859 120.609 119.800 -0.083 0.000 2.156 20 Q HA -0.304 4.037 4.340 0.000 0.000 0.211 20 Q C 2.064 178.036 176.000 -0.046 0.000 0.995 20 Q CA 1.981 57.746 55.803 -0.064 0.000 0.877 20 Q CB -0.450 28.245 28.738 -0.072 0.000 0.920 20 Q HN 0.609 nan 8.270 nan 0.000 0.416 21 E N -0.045 120.127 120.200 -0.045 0.000 2.017 21 E HA -0.144 4.206 4.350 0.000 0.000 0.193 21 E C 1.970 178.555 176.600 -0.026 0.000 0.997 21 E CA 1.021 57.402 56.400 -0.032 0.000 0.804 21 E CB -0.123 29.560 29.700 -0.029 0.000 0.757 21 E HN 0.362 nan 8.360 nan 0.000 0.448 22 A N 1.521 124.324 122.820 -0.029 0.000 1.898 22 A HA -0.160 4.160 4.320 0.000 0.000 0.216 22 A C 2.118 179.685 177.584 -0.029 0.000 1.181 22 A CA 0.970 52.992 52.037 -0.026 0.000 0.620 22 A CB -0.364 18.615 19.000 -0.034 0.000 0.819 22 A HN 0.031 nan 8.150 nan 0.000 0.442 23 R N -0.850 119.630 120.500 -0.033 0.000 2.083 23 R HA -0.133 4.207 4.340 0.000 0.000 0.237 23 R C 2.380 178.666 176.300 -0.024 0.000 1.137 23 R CA 1.499 57.581 56.100 -0.030 0.000 0.951 23 R CB -0.332 29.951 30.300 -0.029 0.000 0.851 23 R HN 0.356 nan 8.270 nan 0.000 0.434 24 R N 0.916 121.402 120.500 -0.023 0.000 2.090 24 R HA -0.069 4.271 4.340 0.000 0.000 0.228 24 R C 1.976 178.269 176.300 -0.012 0.000 1.110 24 R CA 0.846 56.935 56.100 -0.018 0.000 0.973 24 R CB -0.804 29.484 30.300 -0.020 0.000 0.869 24 R HN 0.162 nan 8.270 nan 0.000 0.440 25 L N 0.971 122.187 121.223 -0.011 0.000 2.551 25 L HA -0.045 4.295 4.340 0.000 0.000 0.228 25 L C 1.709 178.580 176.870 0.002 0.000 1.153 25 L CA 0.938 55.776 54.840 -0.003 0.000 0.851 25 L CB -0.367 41.692 42.059 -0.000 0.000 0.959 25 L HN 0.129 nan 8.230 nan 0.000 0.451 26 L N -0.529 120.690 121.223 -0.006 0.000 2.121 26 L HA 0.032 4.372 4.340 0.000 0.000 0.200 26 L C 2.024 178.888 176.870 -0.009 0.000 1.077 26 L CA 1.307 56.143 54.840 -0.007 0.000 0.766 26 L CB -1.043 41.003 42.059 -0.022 0.000 0.931 26 L HN 0.292 nan 8.230 nan 0.000 0.452 27 N N -0.026 118.666 118.700 -0.012 0.000 2.334 27 N HA -0.200 4.540 4.740 0.000 0.000 0.187 27 N C 1.754 177.261 175.510 -0.005 0.000 1.016 27 N CA 1.425 54.469 53.050 -0.011 0.000 0.879 27 N CB -0.456 38.024 38.487 -0.011 0.000 0.965 27 N HN 0.350 nan 8.380 nan 0.000 0.438 28 L N -0.053 121.169 121.223 -0.002 0.000 2.307 28 L HA 0.089 4.430 4.340 0.000 0.000 0.211 28 L C 1.153 178.028 176.870 0.009 0.000 1.099 28 L CA 0.025 54.867 54.840 0.003 0.000 0.816 28 L CB -0.255 41.805 42.059 0.002 0.000 0.952 28 L HN 0.011 nan 8.230 nan 0.000 0.455 29 S N 1.189 116.896 115.700 0.012 0.000 2.550 29 S HA 0.118 4.588 4.470 0.000 0.000 0.285 29 S C 0.110 174.724 174.600 0.023 0.000 1.326 29 S CA -0.136 58.078 58.200 0.024 0.000 1.037 29 S CB 0.212 63.430 63.200 0.030 0.000 0.838 29 S HN 0.437 nan 8.310 nan 0.000 0.519 30 R N 1.897 122.419 120.500 0.036 0.000 2.563 30 R HA 0.619 4.960 4.340 0.000 0.000 0.262 30 R C -1.954 174.379 176.300 0.055 0.000 1.128 30 R CA -0.833 55.289 56.100 0.037 0.000 0.969 30 R CB 0.544 30.860 30.300 0.026 0.000 1.251 30 R HN 0.538 nan 8.270 nan 0.000 0.442 31 D N 0.446 120.888 120.400 0.070 0.000 2.727 31 D HA 0.482 5.122 4.640 0.000 0.000 0.264 31 D C -0.536 175.807 176.300 0.071 0.000 1.101 31 D CA -0.501 53.553 54.000 0.090 0.000 1.122 31 D CB 1.704 42.606 40.800 0.169 0.000 1.390 31 D HN 0.704 nan 8.370 nan 0.000 0.606 32 T N -2.475 112.120 114.554 0.069 0.000 2.943 32 T HA 0.604 4.954 4.350 0.000 0.000 0.284 32 T C 1.060 175.795 174.700 0.058 0.000 1.015 32 T CA -0.415 61.714 62.100 0.049 0.000 1.042 32 T CB 1.560 70.444 68.868 0.028 0.000 1.055 32 T HN 0.334 nan 8.240 nan 0.000 0.500 33 A N 1.737 124.583 122.820 0.043 0.000 1.873 33 A HA 0.065 4.385 4.320 0.000 0.000 0.218 33 A C 2.695 180.303 177.584 0.040 0.000 1.193 33 A CA 2.475 54.539 52.037 0.044 0.000 0.629 33 A CB -1.710 17.308 19.000 0.030 0.000 0.826 33 A HN 1.458 nan 8.150 nan 0.000 0.447 34 A N -0.330 122.501 122.820 0.020 0.000 1.929 34 A HA -0.318 4.003 4.320 0.000 0.000 0.221 34 A C 1.922 179.499 177.584 -0.012 0.000 1.211 34 A CA 2.268 54.305 52.037 -0.000 0.000 0.657 34 A CB -0.736 18.257 19.000 -0.013 0.000 0.827 34 A HN 0.717 nan 8.150 nan 0.000 0.462 35 E N -1.108 119.091 120.200 -0.002 0.000 2.008 35 E HA -0.091 4.259 4.350 0.000 0.000 0.191 35 E C 2.163 178.819 176.600 0.093 0.000 0.986 35 E CA 1.226 57.598 56.400 -0.047 0.000 0.807 35 E CB -0.295 29.402 29.700 -0.004 0.000 0.766 35 E HN 0.611 nan 8.360 nan 0.000 0.450 36 M N 1.025 120.785 119.600 0.267 0.000 2.192 36 M HA -0.244 4.236 4.480 0.000 0.000 0.259 36 M C 1.631 178.090 176.300 0.265 0.000 1.071 36 M CA 1.563 57.091 55.300 0.380 0.000 1.082 36 M CB -0.438 32.279 32.600 0.194 0.000 1.373 36 M HN 0.154 nan 8.290 nan 0.000 0.408 37 N N -0.281 118.504 118.700 0.140 0.000 2.109 37 N HA -0.099 4.641 4.740 0.000 0.000 0.188 37 N C 0.479 176.036 175.510 0.078 0.000 1.034 37 N CA 0.153 53.258 53.050 0.092 0.000 0.846 37 N CB -0.095 38.421 38.487 0.049 0.000 1.010 37 N HN 0.296 nan 8.380 nan 0.000 0.425 38 E N 2.166 122.378 120.200 0.021 0.000 2.966 38 E HA -0.117 4.233 4.350 0.000 0.000 0.254 38 E C -0.401 176.203 176.600 0.007 0.000 0.923 38 E CA -0.010 56.370 56.400 -0.033 0.000 0.960 38 E CB 0.341 29.955 29.700 -0.142 0.000 0.901 38 E HN 0.217 nan 8.360 nan 0.000 0.525 39 T N 1.112 115.672 114.554 0.010 0.000 2.919 39 T HA 0.421 4.771 4.350 0.000 0.000 0.302 39 T C 0.083 174.791 174.700 0.012 0.000 1.031 39 T CA -0.552 61.569 62.100 0.036 0.000 1.127 39 T CB 1.041 69.925 68.868 0.027 0.000 0.952 39 T HN 0.291 nan 8.240 nan 0.000 0.540 40 V N 0.086 120.032 119.914 0.052 0.000 3.147 40 V HA 0.616 4.736 4.120 0.000 0.000 0.306 40 V C -0.420 175.727 176.094 0.088 0.000 1.209 40 V CA -1.352 60.965 62.300 0.028 0.000 1.023 40 V CB 1.676 33.468 31.823 -0.053 0.000 1.059 40 V HN 1.064 nan 8.190 nan 0.000 0.435 41 E N 0.903 121.141 120.200 0.064 0.000 2.301 41 E HA 0.675 5.025 4.350 0.000 0.000 0.275 41 E C -0.844 175.809 176.600 0.088 0.000 1.030 41 E CA -0.428 56.010 56.400 0.063 0.000 0.852 41 E CB 1.870 31.585 29.700 0.026 0.000 1.060 41 E HN 1.097 nan 8.360 nan 0.000 0.401 42 V N 1.540 121.473 119.914 0.032 0.000 3.216 42 V HA 0.399 4.519 4.120 0.000 0.000 0.302 42 V C -0.817 175.231 176.094 -0.077 0.000 1.286 42 V CA -1.106 61.148 62.300 -0.076 0.000 1.048 42 V CB 1.651 33.417 31.823 -0.095 0.000 1.081 42 V HN 0.565 nan 8.190 nan 0.000 0.442 43 I N 3.884 124.378 120.570 -0.126 0.000 2.389 43 I HA 0.146 4.316 4.170 0.000 0.000 0.295 43 I C 1.986 178.102 176.117 -0.002 0.000 1.117 43 I CA 1.065 62.341 61.300 -0.040 0.000 1.317 43 I CB 0.427 38.425 38.000 -0.004 0.000 1.431 43 I HN 1.071 nan 8.210 nan 0.000 0.521 44 S N 6.081 121.786 115.700 0.008 0.000 2.414 44 S HA -0.274 4.196 4.470 0.000 0.000 0.238 44 S C 0.635 175.256 174.600 0.036 0.000 1.055 44 S CA 0.869 59.082 58.200 0.020 0.000 1.174 44 S CB -0.936 62.275 63.200 0.018 0.000 1.087 44 S HN 0.692 nan 8.310 nan 0.000 0.428 45 E N 3.150 123.372 120.200 0.036 0.000 3.131 45 E HA 0.009 4.360 4.350 0.000 0.000 0.258 45 E C 0.609 177.259 176.600 0.083 0.000 0.901 45 E CA 0.351 56.776 56.400 0.041 0.000 0.964 45 E CB -0.278 29.439 29.700 0.028 0.000 0.903 45 E HN 0.628 nan 8.360 nan 0.000 0.537 46 M N 1.452 121.097 119.600 0.074 0.000 2.113 46 M HA 0.295 4.775 4.480 0.000 0.000 0.288 46 M C -0.361 176.035 176.300 0.160 0.000 1.225 46 M CA 0.119 55.493 55.300 0.123 0.000 1.148 46 M CB 0.393 33.041 32.600 0.080 0.000 1.388 46 M HN 0.363 nan 8.290 nan 0.000 0.469 47 F N 0.490 120.470 119.950 0.049 0.000 2.458 47 F HA 0.437 4.964 4.527 0.000 0.000 0.336 47 F C -0.641 175.142 175.800 -0.028 0.000 1.114 47 F CA -0.240 57.776 58.000 0.027 0.000 0.987 47 F CB 1.262 40.297 39.000 0.060 0.000 1.130 47 F HN 0.621 nan 8.300 nan 0.000 0.458 48 D N 4.119 124.324 120.400 -0.324 0.000 2.433 48 D HA 0.249 4.889 4.640 0.000 0.000 0.236 48 D C 0.223 176.405 176.300 -0.196 0.000 1.026 48 D CA -0.346 53.547 54.000 -0.178 0.000 0.884 48 D CB 2.335 43.029 40.800 -0.177 0.000 1.384 48 D HN 0.652 nan 8.370 nan 0.000 0.477 49 L N 1.789 122.972 121.223 -0.066 0.000 2.416 49 L HA -0.012 4.328 4.340 0.000 0.000 0.216 49 L C 1.618 178.453 176.870 -0.058 0.000 1.098 49 L CA 0.364 55.185 54.840 -0.031 0.000 0.840 49 L CB 0.161 42.218 42.059 -0.003 0.000 0.981 49 L HN 0.348 nan 8.230 nan 0.000 0.462 50 Q N 0.161 119.916 119.800 -0.074 0.000 2.245 50 Q HA 0.023 4.364 4.340 0.000 0.000 0.201 50 Q C -0.059 175.892 176.000 -0.083 0.000 0.955 50 Q CA 0.811 56.576 55.803 -0.063 0.000 0.870 50 Q CB 0.284 28.989 28.738 -0.054 0.000 0.945 50 Q HN 0.488 nan 8.270 nan 0.000 0.461 51 E N 1.201 121.322 120.200 -0.132 0.000 2.343 51 E HA 0.235 4.585 4.350 0.000 0.000 0.260 51 E C -2.631 173.817 176.600 -0.253 0.000 0.908 51 E CA -1.694 54.617 56.400 -0.148 0.000 0.814 51 E CB 2.149 31.775 29.700 -0.124 0.000 1.302 51 E HN -0.045 nan 8.360 nan 0.000 0.408 52 P HA 0.108 nan 4.420 nan 0.000 0.281 52 P C -0.872 176.311 177.300 -0.194 0.000 1.286 52 P CA -0.418 62.535 63.100 -0.245 0.000 0.772 52 P CB 0.854 32.520 31.700 -0.057 0.000 0.862 53 T N 2.525 116.892 114.554 -0.312 0.000 2.912 53 T HA 0.344 4.694 4.350 0.000 0.000 0.326 53 T C 0.439 175.185 174.700 0.076 0.000 1.080 53 T CA -0.248 61.778 62.100 -0.124 0.000 1.000 53 T CB -0.136 68.624 68.868 -0.180 0.000 1.008 53 T HN 0.561 nan 8.240 nan 0.000 0.473 54 c N 1.246 119.915 118.600 0.115 0.000 5.893 54 c HA -0.277 4.294 4.570 0.000 0.000 0.322 54 c C 1.791 176.011 174.090 0.216 0.000 2.384 54 c CA 0.495 56.913 56.329 0.148 0.000 2.147 54 c CB -2.293 40.293 42.510 0.127 0.000 3.188 54 c HN 0.979 nan 8.230 nan 0.000 0.299 55 L N 0.763 122.227 121.223 0.401 0.000 3.398 55 L HA -0.464 3.876 4.340 0.000 0.000 0.179 55 L C 2.023 179.009 176.870 0.194 0.000 4.250 55 L CA 3.318 58.358 54.840 0.334 0.000 0.729 55 L CB -1.409 40.821 42.059 0.286 0.000 3.389 55 L HN 0.617 nan 8.230 nan 0.000 0.523 56 Q N -1.122 118.772 119.800 0.156 0.000 2.103 56 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 56 Q C 1.972 178.032 176.000 0.100 0.000 1.008 56 Q CA 3.273 59.151 55.803 0.125 0.000 0.879 56 Q CB -0.735 28.061 28.738 0.098 0.000 0.946 56 Q HN 0.908 nan 8.270 nan 0.000 0.413 57 T N 0.426 115.032 114.554 0.086 0.000 2.995 57 T HA -0.042 4.308 4.350 0.000 0.000 0.269 57 T C 1.763 176.477 174.700 0.024 0.000 1.091 57 T CA 0.853 62.985 62.100 0.054 0.000 1.128 57 T CB -0.069 68.826 68.868 0.046 0.000 0.891 57 T HN 0.315 nan 8.240 nan 0.000 0.492 58 R N 0.804 121.320 120.500 0.027 0.000 2.073 58 R HA 0.148 4.488 4.340 0.000 0.000 0.229 58 R C 2.354 178.606 176.300 -0.079 0.000 1.120 58 R CA 0.834 56.868 56.100 -0.109 0.000 0.967 58 R CB -0.603 29.663 30.300 -0.055 0.000 0.862 58 R HN 0.333 nan 8.270 nan 0.000 0.436 59 L N 1.290 122.581 121.223 0.113 0.000 1.994 59 L HA -0.201 4.139 4.340 0.000 0.000 0.208 59 L C 2.816 179.781 176.870 0.158 0.000 1.071 59 L CA 1.792 56.754 54.840 0.204 0.000 0.745 59 L CB -0.832 41.303 42.059 0.127 0.000 0.892 59 L HN 0.329 nan 8.230 nan 0.000 0.431 60 E N 0.988 121.244 120.200 0.094 0.000 2.070 60 E HA -0.267 4.083 4.350 0.000 0.000 0.197 60 E C 2.229 178.874 176.600 0.076 0.000 1.004 60 E CA 1.587 58.032 56.400 0.075 0.000 0.805 60 E CB -0.442 29.288 29.700 0.050 0.000 0.744 60 E HN 0.476 nan 8.360 nan 0.000 0.451 61 L N -0.375 120.871 121.223 0.039 0.000 1.976 61 L HA -0.195 4.145 4.340 0.000 0.000 0.209 61 L C 2.676 179.635 176.870 0.148 0.000 1.071 61 L CA 1.652 56.509 54.840 0.029 0.000 0.746 61 L CB -0.788 41.230 42.059 -0.068 0.000 0.890 61 L HN 0.166 nan 8.230 nan 0.000 0.432 62 Y N 0.774 121.174 120.300 0.166 0.000 2.062 62 Y HA -0.384 4.166 4.550 0.001 0.000 0.273 62 Y C 2.725 178.813 175.900 0.314 0.000 1.206 62 Y CA 1.484 59.785 58.100 0.335 0.000 1.125 62 Y CB -0.620 37.850 38.460 0.018 0.000 0.951 62 Y HN 0.078 nan 8.280 nan 0.000 0.501 63 K N -0.085 120.494 120.400 0.299 0.000 2.000 63 K HA -0.309 4.011 4.320 0.000 0.000 0.218 63 K C 1.985 178.639 176.600 0.091 0.000 1.053 63 K CA 2.272 58.656 56.287 0.163 0.000 0.946 63 K CB -0.714 31.847 32.500 0.102 0.000 0.723 63 K HN 0.376 nan 8.250 nan 0.000 0.446 64 Q N -0.666 119.170 119.800 0.059 0.000 2.248 64 Q HA -0.114 4.226 4.340 0.000 0.000 0.208 64 Q C 1.977 177.919 176.000 -0.096 0.000 0.984 64 Q CA 1.728 57.524 55.803 -0.011 0.000 0.875 64 Q CB -0.399 28.335 28.738 -0.006 0.000 0.910 64 Q HN 0.547 nan 8.270 nan 0.000 0.433 65 G N -0.701 108.011 108.800 -0.146 0.000 2.551 65 G HA2 0.040 4.001 3.960 0.000 0.000 0.216 65 G HA3 0.040 4.001 3.960 0.000 0.000 0.216 65 G C 0.222 174.761 174.900 -0.602 0.000 1.137 65 G CA -0.286 44.475 45.100 -0.565 0.000 0.798 65 G HN 0.176 nan 8.290 nan 0.000 0.536 66 L N 0.343 121.431 121.223 -0.224 0.000 2.543 66 L HA 0.317 4.657 4.340 0.000 0.000 0.285 66 L C 0.671 177.477 176.870 -0.107 0.000 1.236 66 L CA 0.224 55.061 54.840 -0.005 0.000 0.871 66 L CB 0.381 42.497 42.059 0.094 0.000 1.121 66 L HN 0.131 nan 8.230 nan 0.000 0.501 67 R N 0.807 121.282 120.500 -0.041 0.000 2.663 67 R HA 0.510 4.850 4.340 0.000 0.000 0.267 67 R C 0.171 176.450 176.300 -0.035 0.000 1.038 67 R CA 0.235 56.188 56.100 -0.244 0.000 0.886 67 R CB 1.761 31.550 30.300 -0.853 0.000 1.249 67 R HN 0.758 nan 8.270 nan 0.000 0.463 68 G N 1.030 109.791 108.800 -0.065 0.000 2.614 68 G HA2 -0.443 3.517 3.960 0.000 0.000 0.303 68 G HA3 -0.443 3.517 3.960 0.000 0.000 0.303 68 G C 0.908 175.841 174.900 0.055 0.000 1.270 68 G CA 0.726 45.831 45.100 0.008 0.000 0.988 68 G HN 0.705 nan 8.290 nan 0.000 0.551 69 S N -1.160 114.586 115.700 0.077 0.000 2.426 69 S HA -0.228 4.243 4.470 0.000 0.000 0.253 69 S C 2.347 176.995 174.600 0.080 0.000 1.104 69 S CA 2.581 60.824 58.200 0.072 0.000 1.158 69 S CB -0.327 62.919 63.200 0.078 0.000 1.043 69 S HN 0.751 nan 8.310 nan 0.000 0.443 70 L N 1.737 123.038 121.223 0.130 0.000 2.610 70 L HA 0.055 4.395 4.340 0.000 0.000 0.232 70 L C 2.284 179.214 176.870 0.100 0.000 1.149 70 L CA 1.236 56.155 54.840 0.132 0.000 0.872 70 L CB -2.402 39.788 42.059 0.217 0.000 0.992 70 L HN 0.393 nan 8.230 nan 0.000 0.447 71 T N -0.524 114.070 114.554 0.067 0.000 2.721 71 T HA -0.249 4.101 4.350 0.000 0.000 0.268 71 T C 1.802 176.524 174.700 0.036 0.000 1.038 71 T CA 1.169 63.291 62.100 0.037 0.000 1.145 71 T CB -0.127 68.747 68.868 0.011 0.000 0.858 71 T HN 0.312 nan 8.240 nan 0.000 0.459 72 K N 0.586 121.007 120.400 0.035 0.000 2.519 72 K HA 0.080 4.400 4.320 0.000 0.000 0.196 72 K C 1.710 178.326 176.600 0.026 0.000 1.041 72 K CA 0.510 56.813 56.287 0.026 0.000 0.954 72 K CB -0.275 32.238 32.500 0.021 0.000 0.774 72 K HN 0.420 nan 8.250 nan 0.000 0.480 73 L N 0.357 121.603 121.223 0.038 0.000 2.492 73 L HA -0.074 4.267 4.340 0.000 0.000 0.223 73 L C 1.957 178.845 176.870 0.030 0.000 1.132 73 L CA 0.446 55.304 54.840 0.031 0.000 0.850 73 L CB -0.165 41.919 42.059 0.041 0.000 0.966 73 L HN 0.026 nan 8.230 nan 0.000 0.454 74 K N 0.585 121.007 120.400 0.036 0.000 2.034 74 K HA -0.208 4.113 4.320 0.000 0.000 0.214 74 K C 2.095 178.711 176.600 0.027 0.000 1.051 74 K CA 1.754 58.062 56.287 0.035 0.000 0.931 74 K CB -0.761 31.756 32.500 0.029 0.000 0.715 74 K HN 0.442 nan 8.250 nan 0.000 0.446 75 G N 2.233 111.044 108.800 0.019 0.000 2.511 75 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 75 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 75 G C -0.955 173.953 174.900 0.013 0.000 1.218 75 G CA 0.838 45.947 45.100 0.015 0.000 0.788 75 G HN 0.250 nan 8.290 nan 0.000 0.560 76 P HA -0.106 nan 4.420 nan 0.000 0.216 76 P C 2.175 179.481 177.300 0.011 0.000 1.153 76 P CA 0.994 64.096 63.100 0.002 0.000 0.858 76 P CB -0.227 31.468 31.700 -0.008 0.000 0.789 77 L N -0.874 120.356 121.223 0.011 0.000 2.017 77 L HA -0.128 4.212 4.340 0.000 0.000 0.208 77 L C 2.333 179.229 176.870 0.043 0.000 1.073 77 L CA 2.159 57.011 54.840 0.020 0.000 0.745 77 L CB -1.821 40.243 42.059 0.009 0.000 0.894 77 L HN 0.042 nan 8.230 nan 0.000 0.432 78 T N -0.640 113.937 114.554 0.038 0.000 3.007 78 T HA -0.132 4.218 4.350 0.000 0.000 0.270 78 T C 1.894 176.617 174.700 0.038 0.000 1.107 78 T CA 0.990 63.115 62.100 0.041 0.000 1.118 78 T CB -0.065 68.823 68.868 0.033 0.000 0.889 78 T HN 0.233 nan 8.240 nan 0.000 0.506 79 M N 0.353 119.972 119.600 0.032 0.000 2.098 79 M HA 0.027 4.508 4.480 0.000 0.000 0.262 79 M C 2.335 178.656 176.300 0.036 0.000 1.072 79 M CA 1.644 56.962 55.300 0.029 0.000 1.133 79 M CB -0.419 32.191 32.600 0.017 0.000 1.344 79 M HN 0.239 nan 8.290 nan 0.000 0.414 80 M N 0.073 119.696 119.600 0.038 0.000 2.144 80 M HA -0.188 4.292 4.480 0.000 0.000 0.260 80 M C 2.359 178.714 176.300 0.093 0.000 1.067 80 M CA 1.852 57.171 55.300 0.031 0.000 1.095 80 M CB -0.828 31.847 32.600 0.126 0.000 1.365 80 M HN 0.365 nan 8.290 nan 0.000 0.406 81 A N -0.474 122.408 122.820 0.103 0.000 1.881 81 A HA -0.254 4.067 4.320 0.000 0.000 0.219 81 A C 2.379 180.016 177.584 0.088 0.000 1.215 81 A CA 2.708 54.810 52.037 0.108 0.000 0.648 81 A CB -1.137 17.908 19.000 0.075 0.000 0.832 81 A HN 0.462 nan 8.150 nan 0.000 0.455 82 S N -2.612 113.119 115.700 0.050 0.000 2.458 82 S HA 0.028 4.498 4.470 0.000 0.000 0.223 82 S C 1.744 176.332 174.600 -0.020 0.000 1.019 82 S CA 0.875 59.089 58.200 0.022 0.000 0.937 82 S CB -0.405 62.804 63.200 0.015 0.000 0.788 82 S HN 0.828 nan 8.310 nan 0.000 0.511 83 H N 0.834 119.819 119.070 -0.141 0.000 2.289 83 H HA -0.167 4.389 4.556 0.000 0.000 0.294 83 H C 1.048 176.207 175.328 -0.282 0.000 1.095 83 H CA 2.187 58.052 56.048 -0.304 0.000 1.256 83 H CB -0.530 28.862 29.762 -0.617 0.000 1.359 83 H HN 0.421 nan 8.280 nan 0.000 0.487 84 Y N 0.273 120.388 120.300 -0.308 0.000 2.619 84 Y HA 0.053 4.603 4.550 0.000 0.000 0.308 84 Y C 2.245 178.041 175.900 -0.174 0.000 1.192 84 Y CA 0.885 58.806 58.100 -0.297 0.000 1.319 84 Y CB -0.155 38.265 38.460 -0.066 0.000 1.030 84 Y HN 0.369 nan 8.280 nan 0.000 0.517 85 K N 0.379 120.752 120.400 -0.046 0.000 2.367 85 K HA -0.047 4.273 4.320 0.000 0.000 0.195 85 K C 1.776 178.328 176.600 -0.080 0.000 1.060 85 K CA 0.451 56.719 56.287 -0.032 0.000 1.022 85 K CB 0.336 32.831 32.500 -0.007 0.000 0.894 85 K HN 0.313 nan 8.250 nan 0.000 0.540 86 Q N -0.371 119.360 119.800 -0.114 0.000 2.050 86 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 86 Q C 0.071 176.037 176.000 -0.057 0.000 0.980 86 Q CA 1.399 57.152 55.803 -0.084 0.000 0.840 86 Q CB -0.044 28.653 28.738 -0.068 0.000 0.898 86 Q HN 0.135 nan 8.270 nan 0.000 0.424 87 H N -0.948 118.071 119.070 -0.086 0.000 3.278 87 H HA 0.419 4.976 4.556 0.000 0.000 0.326 87 H C -1.587 173.716 175.328 -0.041 0.000 1.113 87 H CA -0.621 55.400 56.048 -0.046 0.000 1.553 87 H CB 0.900 30.644 29.762 -0.029 0.000 1.997 87 H HN 0.459 nan 8.280 nan 0.000 0.456 88 C N 2.916 122.315 119.300 0.164 0.000 3.209 88 C HA 0.364 4.824 4.460 0.000 0.000 0.353 88 C C -2.512 172.525 174.990 0.077 0.000 1.436 88 C CA -1.133 57.948 59.018 0.105 0.000 1.186 88 C CB 0.710 28.495 27.740 0.074 0.000 1.550 88 C HN 0.654 nan 8.230 nan 0.000 0.435 89 P HA 0.492 nan 4.420 nan 0.000 0.301 89 P C -2.785 174.530 177.300 0.025 0.000 1.338 89 P CA -0.835 62.285 63.100 0.033 0.000 0.834 89 P CB 0.320 32.034 31.700 0.023 0.000 0.967 90 P HA 0.057 nan 4.420 nan 0.000 0.276 90 P C -0.052 177.265 177.300 0.028 0.000 1.264 90 P CA -0.025 63.093 63.100 0.030 0.000 0.769 90 P CB -0.174 31.541 31.700 0.024 0.000 0.840 91 T N 3.040 117.616 114.554 0.038 0.000 2.447 91 T HA -0.048 4.302 4.350 0.000 0.000 0.224 91 T C -1.860 172.854 174.700 0.023 0.000 1.058 91 T CA -1.074 61.048 62.100 0.037 0.000 1.224 91 T CB -1.219 67.695 68.868 0.078 0.000 1.029 91 T HN 0.365 nan 8.240 nan 0.000 0.475 92 P HA 0.188 nan 4.420 nan 0.000 0.263 92 P C -0.174 177.126 177.300 -0.000 0.000 1.345 92 P CA 0.123 63.224 63.100 0.001 0.000 1.119 92 P CB -0.121 31.574 31.700 -0.008 0.000 1.363 93 E N 1.236 121.442 120.200 0.010 0.000 2.445 93 E HA 0.736 5.086 4.350 0.000 0.000 0.273 93 E C -0.257 176.350 176.600 0.011 0.000 0.961 93 E CA -0.751 55.656 56.400 0.011 0.000 0.807 93 E CB 1.105 30.820 29.700 0.025 0.000 1.362 93 E HN 0.001 nan 8.360 nan 0.000 0.453 94 T N -0.834 113.727 114.554 0.010 0.000 3.714 94 T HA 0.177 4.528 4.350 0.000 0.000 0.244 94 T C -0.270 174.436 174.700 0.010 0.000 0.900 94 T CA 0.212 62.318 62.100 0.009 0.000 1.114 94 T CB 0.189 69.060 68.868 0.005 0.000 1.072 94 T HN 0.343 nan 8.240 nan 0.000 0.379 95 S N 1.344 117.048 115.700 0.007 0.000 2.423 95 S HA 0.503 4.974 4.470 0.000 0.000 0.317 95 S C -0.648 173.957 174.600 0.008 0.000 1.065 95 S CA -0.557 57.648 58.200 0.007 0.000 1.111 95 S CB -0.508 62.695 63.200 0.004 0.000 0.968 95 S HN 0.563 nan 8.310 nan 0.000 0.474 96 c N 5.061 123.669 118.600 0.012 0.000 2.271 96 c HA 0.779 5.350 4.570 0.000 0.000 0.323 96 c C 1.148 175.245 174.090 0.012 0.000 1.245 96 c CA -1.083 55.255 56.329 0.015 0.000 1.548 96 c CB -0.534 41.991 42.510 0.025 0.000 2.214 96 c HN 0.989 nan 8.230 nan 0.000 0.477 97 A N 3.239 126.065 122.820 0.010 0.000 2.346 97 A HA 0.633 4.953 4.320 0.000 0.000 0.255 97 A C 0.676 178.265 177.584 0.008 0.000 1.113 97 A CA 0.444 52.485 52.037 0.008 0.000 0.798 97 A CB 0.261 19.265 19.000 0.007 0.000 1.073 97 A HN 0.879 nan 8.150 nan 0.000 0.502 98 T N -1.592 112.966 114.554 0.007 0.000 2.602 98 T HA 0.652 5.003 4.350 0.000 0.000 0.235 98 T C -0.721 173.985 174.700 0.009 0.000 0.882 98 T CA 0.183 62.286 62.100 0.005 0.000 1.123 98 T CB 0.979 69.850 68.868 0.005 0.000 1.662 98 T HN 1.044 nan 8.240 nan 0.000 0.536 99 Q N -0.123 119.686 119.800 0.014 0.000 2.927 99 Q HA 0.260 4.600 4.340 0.000 0.000 0.217 99 Q C -2.097 173.922 176.000 0.032 0.000 1.015 99 Q CA -0.585 55.231 55.803 0.022 0.000 1.037 99 Q CB 0.765 29.517 28.738 0.023 0.000 2.023 99 Q HN 0.606 nan 8.270 nan 0.000 0.513 100 I N 5.941 126.531 120.570 0.034 0.000 2.325 100 I HA 0.250 4.420 4.170 0.000 0.000 0.285 100 I C 0.489 176.639 176.117 0.055 0.000 1.128 100 I CA -0.111 61.213 61.300 0.041 0.000 1.261 100 I CB -0.871 37.146 38.000 0.028 0.000 1.529 100 I HN 0.493 nan 8.210 nan 0.000 0.557 101 I N -0.177 120.439 120.570 0.077 0.000 2.713 101 I HA 0.428 4.598 4.170 0.000 0.000 0.300 101 I C 0.978 177.169 176.117 0.123 0.000 1.009 101 I CA -0.407 60.947 61.300 0.091 0.000 1.305 101 I CB 1.077 39.135 38.000 0.097 0.000 1.430 101 I HN 0.212 nan 8.210 nan 0.000 0.546 102 T N 1.753 116.377 114.554 0.116 0.000 2.724 102 T HA -0.005 4.345 4.350 0.000 0.000 0.324 102 T C 0.501 175.340 174.700 0.231 0.000 1.071 102 T CA 0.258 62.444 62.100 0.143 0.000 1.061 102 T CB 0.266 69.199 68.868 0.108 0.000 0.990 102 T HN 0.575 nan 8.240 nan 0.000 0.543 103 F N 1.071 121.064 119.950 0.071 0.000 2.187 103 F HA 0.150 4.677 4.527 0.000 0.000 0.295 103 F C 2.423 178.317 175.800 0.157 0.000 1.091 103 F CA 1.865 59.919 58.000 0.092 0.000 1.308 103 F CB -0.610 38.392 39.000 0.004 0.000 1.030 103 F HN 0.891 nan 8.300 nan 0.000 0.487 104 E N -0.561 119.650 120.200 0.019 0.000 2.147 104 E HA -0.294 4.056 4.350 0.000 0.000 0.199 104 E C 2.334 178.907 176.600 -0.045 0.000 1.005 104 E CA 1.626 57.983 56.400 -0.071 0.000 0.810 104 E CB -0.396 29.314 29.700 0.017 0.000 0.736 104 E HN 0.408 nan 8.360 nan 0.000 0.460 105 S N -0.588 115.132 115.700 0.034 0.000 2.355 105 S HA -0.185 4.285 4.470 0.000 0.000 0.222 105 S C 1.748 176.378 174.600 0.051 0.000 1.031 105 S CA 1.105 59.331 58.200 0.044 0.000 0.993 105 S CB -0.608 62.636 63.200 0.073 0.000 0.859 105 S HN 0.497 nan 8.310 nan 0.000 0.453 106 F N 2.320 122.243 119.950 -0.046 0.000 2.087 106 F HA -0.202 4.325 4.527 0.000 0.000 0.299 106 F C 2.133 177.898 175.800 -0.057 0.000 1.100 106 F CA 2.194 60.187 58.000 -0.011 0.000 1.226 106 F CB -0.354 38.676 39.000 0.050 0.000 0.983 106 F HN 0.201 nan 8.300 nan 0.000 0.479 107 K N 0.021 120.394 120.400 -0.046 0.000 2.001 107 K HA -0.248 4.072 4.320 0.000 0.000 0.214 107 K C 2.047 178.578 176.600 -0.115 0.000 1.050 107 K CA 2.246 58.461 56.287 -0.120 0.000 0.934 107 K CB -0.430 31.962 32.500 -0.179 0.000 0.718 107 K HN 0.402 nan 8.250 nan 0.000 0.443 108 E N 0.370 120.524 120.200 -0.076 0.000 2.208 108 E HA -0.136 4.214 4.350 0.000 0.000 0.193 108 E C 1.883 178.466 176.600 -0.029 0.000 0.988 108 E CA 0.363 56.736 56.400 -0.044 0.000 0.828 108 E CB -0.059 29.628 29.700 -0.022 0.000 0.763 108 E HN 0.314 nan 8.360 nan 0.000 0.478 109 N N 0.828 119.502 118.700 -0.043 0.000 2.013 109 N HA -0.207 4.533 4.740 0.000 0.000 0.195 109 N C 2.043 177.571 175.510 0.029 0.000 1.051 109 N CA 0.942 53.993 53.050 0.003 0.000 0.851 109 N CB -0.020 38.445 38.487 -0.036 0.000 1.044 109 N HN 0.063 nan 8.380 nan 0.000 0.422 110 L N 2.202 123.356 121.223 -0.114 0.000 2.012 110 L HA -0.151 4.189 4.340 0.000 0.000 0.210 110 L C 2.428 179.237 176.870 -0.101 0.000 1.073 110 L CA 1.772 56.436 54.840 -0.293 0.000 0.748 110 L CB -1.124 40.580 42.059 -0.591 0.000 0.891 110 L HN 0.161 nan 8.230 nan 0.000 0.431 111 K N -0.618 119.731 120.400 -0.085 0.000 2.052 111 K HA -0.272 4.048 4.320 0.000 0.000 0.215 111 K C 1.719 178.321 176.600 0.004 0.000 1.053 111 K CA 2.419 58.683 56.287 -0.038 0.000 0.934 111 K CB -0.192 32.286 32.500 -0.037 0.000 0.717 111 K HN 0.435 nan 8.250 nan 0.000 0.450 112 D N -0.767 119.649 120.400 0.027 0.000 2.103 112 D HA -0.119 4.521 4.640 0.000 0.000 0.199 112 D C 1.540 177.881 176.300 0.068 0.000 0.978 112 D CA 1.017 55.044 54.000 0.044 0.000 0.829 112 D CB -0.211 40.621 40.800 0.053 0.000 0.981 112 D HN 0.220 nan 8.370 nan 0.000 0.464 113 F N 1.117 121.035 119.950 -0.053 0.000 2.087 113 F HA -0.229 4.299 4.527 0.000 0.000 0.299 113 F C 1.682 177.415 175.800 -0.111 0.000 1.100 113 F CA 1.412 59.360 58.000 -0.087 0.000 1.226 113 F CB -0.140 38.774 39.000 -0.144 0.000 0.983 113 F HN -0.067 nan 8.300 nan 0.000 0.479 114 L N -0.259 121.075 121.223 0.185 0.000 2.551 114 L HA -0.102 4.238 4.340 0.000 0.000 0.228 114 L C 2.128 178.986 176.870 -0.020 0.000 1.153 114 L CA 0.201 55.112 54.840 0.118 0.000 0.851 114 L CB -0.410 41.700 42.059 0.084 0.000 0.959 114 L HN 0.368 nan 8.230 nan 0.000 0.451 115 L N -0.435 120.761 121.223 -0.045 0.000 2.062 115 L HA -0.109 4.231 4.340 0.000 0.000 0.202 115 L C 2.562 179.387 176.870 -0.075 0.000 1.079 115 L CA 1.050 55.861 54.840 -0.048 0.000 0.755 115 L CB -0.094 41.947 42.059 -0.029 0.000 0.913 115 L HN 0.115 nan 8.230 nan 0.000 0.445 116 V N -0.229 119.623 119.914 -0.102 0.000 2.370 116 V HA -0.236 3.885 4.120 0.000 0.000 0.252 116 V C 1.531 177.563 176.094 -0.103 0.000 1.068 116 V CA 0.681 62.926 62.300 -0.092 0.000 1.061 116 V CB -1.543 30.234 31.823 -0.077 0.000 0.656 116 V HN 0.247 nan 8.190 nan 0.000 0.455 117 I N 1.925 122.377 120.570 -0.196 0.000 2.948 117 I HA 0.261 4.431 4.170 0.000 0.000 0.290 117 I C -1.439 174.702 176.117 0.040 0.000 1.226 117 I CA -1.770 59.468 61.300 -0.104 0.000 1.413 117 I CB -1.147 36.805 38.000 -0.080 0.000 1.352 117 I HN 0.288 nan 8.210 nan 0.000 0.597 118 P HA 0.000 nan 4.420 nan 0.000 0.216 118 P CA 0.000 63.195 63.100 0.159 0.000 0.800 118 P CB 0.000 31.791 31.700 0.152 0.000 0.726