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 1ijx_1_F DATA FIRST_RESID 1 DATA SEQUENCE AAcEPVRIPL cKSLPWEMTK MPNHLHHSTQ ANAILAMEQF EGLLGTHcSP DATA SEQUENCE DLLFFLcAMY APIcTIDFQH EPIKPcKSVc ERARQGcEPI LIKYRHSWPE DATA SEQUENCE SLAcDELPVY DRGVcISPEA IVTAD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 A N 0.071 122.882 122.820 -0.016 0.000 2.287 2 A HA 0.569 4.888 4.320 -0.000 0.000 0.317 2 A C 0.208 177.787 177.584 -0.008 0.000 1.220 2 A CA -0.323 51.706 52.037 -0.013 0.000 0.835 2 A CB 0.067 19.063 19.000 -0.006 0.000 1.180 2 A HN 0.750 nan 8.150 nan 0.000 0.500 3 c N 2.611 121.205 118.600 -0.009 0.000 2.611 3 c HA 0.348 4.917 4.570 -0.000 0.000 0.416 3 c C 0.925 175.021 174.090 0.011 0.000 1.366 3 c CA 0.206 56.536 56.329 0.002 0.000 1.761 3 c CB -1.205 41.308 42.510 0.004 0.000 2.619 3 c HN 0.882 nan 8.230 nan 0.000 0.606 4 E N 3.645 123.856 120.200 0.019 0.000 2.359 4 E HA 0.571 4.921 4.350 -0.000 0.000 0.266 4 E C -3.085 173.534 176.600 0.032 0.000 0.920 4 E CA -2.161 54.251 56.400 0.020 0.000 0.788 4 E CB 1.290 31.000 29.700 0.016 0.000 1.279 4 E HN 0.253 nan 8.360 nan 0.000 0.438 5 P HA -0.009 nan 4.420 nan 0.000 0.268 5 P C -0.480 176.835 177.300 0.025 0.000 1.205 5 P CA -0.262 62.853 63.100 0.025 0.000 0.771 5 P CB 0.601 32.307 31.700 0.011 0.000 0.858 6 V N 5.153 125.083 119.914 0.028 0.000 2.655 6 V HA 0.025 4.145 4.120 -0.000 0.000 0.300 6 V C 1.545 177.631 176.094 -0.013 0.000 1.044 6 V CA 0.833 63.142 62.300 0.016 0.000 1.095 6 V CB 0.098 31.907 31.823 -0.023 0.000 0.952 6 V HN 0.571 nan 8.190 nan 0.000 0.485 7 R N 2.953 123.446 120.500 -0.010 0.000 2.509 7 R HA 0.396 4.736 4.340 -0.000 0.000 0.297 7 R C -0.069 176.212 176.300 -0.032 0.000 0.951 7 R CA -0.238 55.849 56.100 -0.021 0.000 1.103 7 R CB 0.525 30.818 30.300 -0.012 0.000 1.283 7 R HN 0.584 nan 8.270 nan 0.000 0.534 8 I N 2.574 123.122 120.570 -0.036 0.000 2.452 8 I HA 0.092 4.262 4.170 -0.000 0.000 0.287 8 I C -1.596 174.482 176.117 -0.065 0.000 1.079 8 I CA -1.988 59.282 61.300 -0.050 0.000 1.387 8 I CB 1.180 39.151 38.000 -0.049 0.000 1.404 8 I HN -0.214 nan 8.210 nan 0.000 0.522 9 P HA -0.206 nan 4.420 nan 0.000 0.214 9 P C 1.734 178.995 177.300 -0.065 0.000 1.169 9 P CA 1.472 64.537 63.100 -0.058 0.000 0.908 9 P CB 0.180 31.851 31.700 -0.049 0.000 0.791 10 L N -1.563 119.621 121.223 -0.065 0.000 2.187 10 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 10 L C 2.073 178.892 176.870 -0.085 0.000 1.100 10 L CA 1.246 56.049 54.840 -0.061 0.000 0.765 10 L CB -0.820 41.207 42.059 -0.053 0.000 0.904 10 L HN 0.096 nan 8.230 nan 0.000 0.437 11 c N -0.869 117.664 118.600 -0.113 0.000 2.618 11 c HA -0.012 4.558 4.570 -0.000 0.000 0.264 11 c C 2.418 176.365 174.090 -0.237 0.000 1.334 11 c CA -0.250 55.969 56.329 -0.184 0.000 1.731 11 c CB -0.751 41.649 42.510 -0.183 0.000 1.852 11 c HN 0.410 nan 8.230 nan 0.000 0.566 12 K N 2.028 122.331 120.400 -0.162 0.000 2.281 12 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 12 K C 2.023 178.529 176.600 -0.157 0.000 1.046 12 K CA 1.748 57.943 56.287 -0.154 0.000 0.938 12 K CB -0.147 32.295 32.500 -0.097 0.000 0.737 12 K HN 0.674 nan 8.250 nan 0.000 0.458 13 S N 0.406 116.020 115.700 -0.143 0.000 2.489 13 S HA 0.032 4.501 4.470 -0.000 0.000 0.228 13 S C 0.867 175.377 174.600 -0.150 0.000 0.995 13 S CA -0.024 58.109 58.200 -0.111 0.000 0.934 13 S CB -0.257 62.905 63.200 -0.063 0.000 0.771 13 S HN 0.080 nan 8.310 nan 0.000 0.522 14 L N 1.558 122.611 121.223 -0.283 0.000 2.453 14 L HA 0.272 4.612 4.340 -0.000 0.000 0.261 14 L C -1.190 175.458 176.870 -0.370 0.000 1.179 14 L CA -1.988 52.614 54.840 -0.397 0.000 0.813 14 L CB 0.090 41.649 42.059 -0.833 0.000 1.110 14 L HN -0.016 nan 8.230 nan 0.000 0.466 15 P HA -0.180 nan 4.420 nan 0.000 0.216 15 P C -0.571 176.788 177.300 0.099 0.000 1.154 15 P CA 1.210 64.342 63.100 0.054 0.000 0.865 15 P CB -0.034 31.828 31.700 0.269 0.000 0.789 16 W N -0.543 120.766 121.300 0.016 0.000 2.381 16 W HA 0.481 5.141 4.660 0.000 0.000 0.329 16 W C 0.508 177.023 176.519 -0.006 0.000 1.157 16 W CA -0.698 56.650 57.345 0.004 0.000 1.240 16 W CB 0.688 30.145 29.460 -0.005 0.000 1.199 16 W HN -0.163 nan 8.180 nan 0.000 0.579 17 E N 1.817 122.096 120.200 0.132 0.000 2.601 17 E HA 0.110 4.460 4.350 -0.000 0.000 0.219 17 E C -0.075 176.591 176.600 0.110 0.000 0.964 17 E CA -0.140 56.280 56.400 0.033 0.000 1.050 17 E CB 0.410 30.117 29.700 0.012 0.000 1.068 17 E HN 0.285 nan 8.360 nan 0.000 0.496 18 M N 0.787 120.514 119.600 0.211 0.000 2.311 18 M HA 0.377 4.856 4.480 -0.000 0.000 0.325 18 M C -0.067 176.355 176.300 0.204 0.000 1.061 18 M CA -0.207 55.188 55.300 0.158 0.000 0.957 18 M CB 1.438 34.098 32.600 0.101 0.000 1.646 18 M HN -0.167 nan 8.290 nan 0.000 0.434 19 T N 1.945 116.580 114.554 0.134 0.000 2.742 19 T HA 0.762 5.112 4.350 -0.000 0.000 0.282 19 T C -1.501 173.219 174.700 0.033 0.000 1.025 19 T CA -0.601 61.559 62.100 0.099 0.000 1.020 19 T CB 2.484 71.434 68.868 0.137 0.000 1.317 19 T HN 0.735 nan 8.240 nan 0.000 0.538 20 K N 1.282 121.681 120.400 -0.002 0.000 2.546 20 K HA 0.558 4.878 4.320 -0.000 0.000 0.264 20 K C -1.337 175.237 176.600 -0.043 0.000 0.937 20 K CA -0.834 55.441 56.287 -0.020 0.000 0.833 20 K CB 1.625 34.106 32.500 -0.031 0.000 1.378 20 K HN 0.473 nan 8.250 nan 0.000 0.432 21 M N 2.991 122.575 119.600 -0.027 0.000 2.644 21 M HA 0.445 4.925 4.480 -0.000 0.000 0.316 21 M C -2.255 174.035 176.300 -0.018 0.000 1.200 21 M CA -2.408 52.876 55.300 -0.027 0.000 0.944 21 M CB 0.875 33.481 32.600 0.009 0.000 1.691 21 M HN 0.556 nan 8.290 nan 0.000 0.471 22 P HA 0.150 nan 4.420 nan 0.000 0.274 22 P C -0.959 176.254 177.300 -0.144 0.000 1.231 22 P CA -0.292 62.793 63.100 -0.024 0.000 0.790 22 P CB 0.336 32.057 31.700 0.034 0.000 0.951 23 N N 0.974 119.558 118.700 -0.193 0.000 2.431 23 N HA 0.014 4.754 4.740 -0.000 0.000 0.289 23 N C 0.887 176.056 175.510 -0.570 0.000 1.277 23 N CA -0.166 52.644 53.050 -0.399 0.000 0.972 23 N CB -0.655 37.684 38.487 -0.248 0.000 1.143 23 N HN 0.347 nan 8.380 nan 0.000 0.578 24 H N -0.852 117.995 119.070 -0.372 0.000 2.553 24 H HA 0.190 4.746 4.556 -0.000 0.000 0.269 24 H C 0.282 175.183 175.328 -0.711 0.000 1.011 24 H CA 0.157 55.911 56.048 -0.488 0.000 1.150 24 H CB 0.097 29.641 29.762 -0.364 0.000 1.339 24 H HN 0.250 nan 8.280 nan 0.000 0.604 25 L N -0.162 120.628 121.223 -0.721 0.000 2.766 25 L HA 0.083 4.423 4.340 -0.000 0.000 0.242 25 L C 0.306 176.742 176.870 -0.723 0.000 1.136 25 L CA 0.309 54.675 54.840 -0.790 0.000 0.933 25 L CB -0.328 41.123 42.059 -1.013 0.000 1.241 25 L HN 0.356 nan 8.230 nan 0.000 0.522 26 H N -0.882 117.971 119.070 -0.361 0.000 2.903 26 H HA -0.155 4.401 4.556 -0.000 0.000 0.285 26 H C 0.271 175.508 175.328 -0.151 0.000 1.231 26 H CA 0.349 56.274 56.048 -0.206 0.000 1.135 26 H CB -1.827 27.858 29.762 -0.129 0.000 1.328 26 H HN 0.360 nan 8.280 nan 0.000 0.388 27 H N 0.662 119.735 119.070 0.004 0.000 2.683 27 H HA 0.159 4.715 4.556 -0.000 0.000 0.339 27 H C 1.551 176.890 175.328 0.018 0.000 1.081 27 H CA 0.668 56.728 56.048 0.021 0.000 1.432 27 H CB 1.243 31.018 29.762 0.021 0.000 1.462 27 H HN 0.398 nan 8.280 nan 0.000 0.557 28 S N 1.658 117.452 115.700 0.157 0.000 2.395 28 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 28 S C 0.967 175.608 174.600 0.068 0.000 1.027 28 S CA 0.719 58.971 58.200 0.088 0.000 0.965 28 S CB -0.037 63.204 63.200 0.067 0.000 0.812 28 S HN 0.730 nan 8.310 nan 0.000 0.482 29 T N -2.010 112.584 114.554 0.067 0.000 2.916 29 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 29 T C 0.298 175.019 174.700 0.036 0.000 1.055 29 T CA -0.768 61.355 62.100 0.038 0.000 1.009 29 T CB 1.849 70.727 68.868 0.017 0.000 1.118 29 T HN 0.101 nan 8.240 nan 0.000 0.497 30 Q N 0.469 120.285 119.800 0.026 0.000 2.364 30 Q HA 0.033 4.373 4.340 -0.000 0.000 0.207 30 Q C 2.142 178.137 176.000 -0.008 0.000 0.970 30 Q CA 1.230 57.048 55.803 0.025 0.000 0.888 30 Q CB -0.549 28.203 28.738 0.023 0.000 0.951 30 Q HN 0.893 nan 8.270 nan 0.000 0.469 31 A N 0.806 123.613 122.820 -0.021 0.000 1.930 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 31 A C 1.732 179.268 177.584 -0.080 0.000 1.175 31 A CA 1.431 53.443 52.037 -0.041 0.000 0.627 31 A CB -0.391 18.591 19.000 -0.030 0.000 0.815 31 A HN 0.415 nan 8.150 nan 0.000 0.443 32 N N 0.300 118.931 118.700 -0.115 0.000 2.270 32 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 32 N C 1.869 177.138 175.510 -0.403 0.000 1.016 32 N CA 1.277 54.179 53.050 -0.246 0.000 0.870 32 N CB -0.406 37.920 38.487 -0.267 0.000 0.979 32 N HN 0.462 nan 8.380 nan 0.000 0.431 33 A N 1.328 123.993 122.820 -0.259 0.000 1.930 33 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 33 A C 2.273 179.820 177.584 -0.062 0.000 1.175 33 A CA 0.726 52.759 52.037 -0.008 0.000 0.627 33 A CB -0.545 18.597 19.000 0.236 0.000 0.815 33 A HN 0.174 nan 8.150 nan 0.000 0.443 34 I N -0.381 120.141 120.570 -0.080 0.000 2.226 34 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 34 I C 2.357 178.405 176.117 -0.116 0.000 1.100 34 I CA 1.040 62.285 61.300 -0.092 0.000 1.374 34 I CB -0.303 37.657 38.000 -0.066 0.000 1.057 34 I HN 0.296 nan 8.210 nan 0.000 0.413 35 L N 0.388 121.540 121.223 -0.118 0.000 2.056 35 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 35 L C 2.877 179.674 176.870 -0.122 0.000 1.078 35 L CA 1.302 56.076 54.840 -0.110 0.000 0.749 35 L CB -0.685 41.314 42.059 -0.101 0.000 0.901 35 L HN 0.240 nan 8.230 nan 0.000 0.433 36 A N -0.450 122.296 122.820 -0.123 0.000 1.902 36 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 36 A C 2.318 179.786 177.584 -0.193 0.000 1.181 36 A CA 1.485 53.477 52.037 -0.075 0.000 0.623 36 A CB -0.408 18.713 19.000 0.203 0.000 0.818 36 A HN 0.256 nan 8.150 nan 0.000 0.443 37 M N 0.305 119.712 119.600 -0.322 0.000 2.108 37 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 37 M C 2.125 178.352 176.300 -0.122 0.000 1.066 37 M CA 2.110 57.236 55.300 -0.291 0.000 1.107 37 M CB -1.357 31.054 32.600 -0.316 0.000 1.356 37 M HN 0.799 nan 8.290 nan 0.000 0.406 38 E N -0.717 119.405 120.200 -0.130 0.000 2.333 38 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 38 E C 1.557 178.076 176.600 -0.134 0.000 1.010 38 E CA 0.919 57.255 56.400 -0.106 0.000 0.841 38 E CB -0.355 29.286 29.700 -0.097 0.000 0.757 38 E HN 0.470 nan 8.360 nan 0.000 0.508 39 Q N -0.219 119.455 119.800 -0.210 0.000 2.297 39 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 39 Q C 1.160 176.900 176.000 -0.434 0.000 0.962 39 Q CA 0.899 56.498 55.803 -0.340 0.000 0.879 39 Q CB -0.079 28.382 28.738 -0.462 0.000 0.947 39 Q HN 0.474 nan 8.270 nan 0.000 0.462 40 F N -0.022 119.852 119.950 -0.125 0.000 2.727 40 F HA 0.059 4.586 4.527 -0.000 0.000 0.302 40 F C 1.993 177.744 175.800 -0.083 0.000 1.097 40 F CA -0.166 57.776 58.000 -0.097 0.000 1.330 40 F CB 0.390 39.329 39.000 -0.101 0.000 1.084 40 F HN 0.032 nan 8.300 nan 0.000 0.578 41 E N 0.954 121.168 120.200 0.024 0.000 2.065 41 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 41 E C 2.545 179.134 176.600 -0.018 0.000 1.016 41 E CA 1.863 58.258 56.400 -0.008 0.000 0.818 41 E CB -0.601 29.073 29.700 -0.044 0.000 0.749 41 E HN 0.338 nan 8.360 nan 0.000 0.453 42 G N 0.121 108.897 108.800 -0.040 0.000 2.402 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 42 G C 1.508 176.392 174.900 -0.026 0.000 1.162 42 G CA 0.804 45.872 45.100 -0.053 0.000 0.777 42 G HN 0.311 nan 8.290 nan 0.000 0.539 43 L N 0.406 121.651 121.223 0.036 0.000 2.056 43 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 43 L C 2.682 179.589 176.870 0.063 0.000 1.078 43 L CA 1.248 56.145 54.840 0.095 0.000 0.749 43 L CB -0.374 41.824 42.059 0.232 0.000 0.901 43 L HN 0.184 nan 8.230 nan 0.000 0.433 44 L N -0.883 120.375 121.223 0.059 0.000 2.131 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 44 L C 2.353 179.140 176.870 -0.138 0.000 1.092 44 L CA 1.135 55.982 54.840 0.012 0.000 0.759 44 L CB -1.086 40.993 42.059 0.033 0.000 0.903 44 L HN 0.466 nan 8.230 nan 0.000 0.435 45 G N -0.962 107.739 108.800 -0.164 0.000 2.534 45 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 45 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 45 G C 1.615 176.222 174.900 -0.489 0.000 1.128 45 G CA 1.015 45.924 45.100 -0.317 0.000 0.784 45 G HN 0.456 nan 8.290 nan 0.000 0.542 46 T N -2.781 111.615 114.554 -0.263 0.000 3.085 46 T HA -0.018 4.332 4.350 -0.000 0.000 0.263 46 T C 1.232 175.889 174.700 -0.071 0.000 1.127 46 T CA 0.826 62.851 62.100 -0.125 0.000 1.103 46 T CB -0.380 68.495 68.868 0.012 0.000 0.921 46 T HN 0.515 nan 8.240 nan 0.000 0.510 47 H N -0.636 118.475 119.070 0.068 0.000 2.862 47 H HA -0.165 4.391 4.556 -0.000 0.000 0.290 47 H C 1.759 177.126 175.328 0.065 0.000 1.211 47 H CA 0.733 56.818 56.048 0.062 0.000 1.140 47 H CB -2.576 27.214 29.762 0.046 0.000 1.341 47 H HN 0.796 nan 8.280 nan 0.000 0.392 48 c N -1.760 116.919 118.600 0.132 0.000 2.437 48 c HA 0.334 4.904 4.570 -0.000 0.000 0.283 48 c C 1.442 175.592 174.090 0.101 0.000 1.424 48 c CA 0.441 56.839 56.329 0.116 0.000 1.782 48 c CB -0.067 42.515 42.510 0.120 0.000 1.833 48 c HN 0.640 nan 8.230 nan 0.000 0.532 49 S N 0.588 116.359 115.700 0.117 0.000 2.584 49 S HA 0.465 4.935 4.470 -0.000 0.000 0.280 49 S C -2.240 172.429 174.600 0.115 0.000 1.162 49 S CA -0.501 57.756 58.200 0.095 0.000 0.951 49 S CB 1.634 64.879 63.200 0.076 0.000 1.108 49 S HN 0.147 nan 8.310 nan 0.000 0.464 50 P HA 0.090 nan 4.420 nan 0.000 0.234 50 P C 0.157 177.521 177.300 0.106 0.000 1.167 50 P CA 0.692 63.848 63.100 0.093 0.000 0.763 50 P CB 0.170 31.903 31.700 0.056 0.000 0.835 51 D N -0.860 119.605 120.400 0.108 0.000 2.389 51 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 51 D C 1.824 178.279 176.300 0.258 0.000 1.055 51 D CA -0.067 54.022 54.000 0.147 0.000 0.856 51 D CB -0.065 40.778 40.800 0.072 0.000 0.957 51 D HN 0.049 nan 8.370 nan 0.000 0.509 52 L N 1.118 122.478 121.223 0.228 0.000 2.013 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 52 L C 2.098 179.132 176.870 0.272 0.000 1.073 52 L CA 1.436 56.446 54.840 0.284 0.000 0.753 52 L CB -0.690 41.502 42.059 0.221 0.000 0.890 52 L HN 0.002 nan 8.230 nan 0.000 0.432 53 L N -1.323 120.024 121.223 0.208 0.000 2.017 53 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 53 L C 2.350 179.343 176.870 0.204 0.000 1.073 53 L CA 1.946 56.877 54.840 0.152 0.000 0.745 53 L CB -0.885 41.240 42.059 0.111 0.000 0.894 53 L HN 0.373 nan 8.230 nan 0.000 0.432 54 F N -0.869 119.174 119.950 0.156 0.000 2.095 54 F HA -0.328 4.199 4.527 -0.000 0.000 0.298 54 F C 2.258 178.225 175.800 0.278 0.000 1.104 54 F CA 2.016 60.151 58.000 0.225 0.000 1.232 54 F CB -0.512 38.624 39.000 0.228 0.000 0.987 54 F HN 0.237 nan 8.300 nan 0.000 0.475 55 F N 1.050 121.252 119.950 0.420 0.000 2.046 55 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 55 F C 1.955 177.841 175.800 0.143 0.000 1.123 55 F CA 2.000 60.173 58.000 0.288 0.000 1.199 55 F CB -0.957 38.197 39.000 0.258 0.000 0.972 55 F HN -0.027 nan 8.300 nan 0.000 0.474 56 L N -0.698 120.429 121.223 -0.160 0.000 2.012 56 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 56 L C 2.679 179.528 176.870 -0.034 0.000 1.073 56 L CA 1.561 56.254 54.840 -0.245 0.000 0.748 56 L CB -1.252 40.678 42.059 -0.215 0.000 0.891 56 L HN 0.279 nan 8.230 nan 0.000 0.431 57 c N -0.170 118.427 118.600 -0.004 0.000 2.425 57 c HA -0.092 4.478 4.570 -0.000 0.000 0.277 57 c C 3.127 177.305 174.090 0.146 0.000 1.280 57 c CA 0.574 56.945 56.329 0.070 0.000 1.744 57 c CB -1.079 41.423 42.510 -0.013 0.000 1.989 57 c HN 0.609 nan 8.230 nan 0.000 0.491 58 A N -0.172 122.656 122.820 0.012 0.000 2.019 58 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 58 A C 2.158 179.710 177.584 -0.053 0.000 1.164 58 A CA 1.543 53.525 52.037 -0.092 0.000 0.644 58 A CB -0.321 18.539 19.000 -0.234 0.000 0.805 58 A HN 0.504 nan 8.150 nan 0.000 0.449 59 M N -2.313 117.200 119.600 -0.145 0.000 2.299 59 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 59 M C 1.876 178.033 176.300 -0.238 0.000 1.095 59 M CA 1.254 56.433 55.300 -0.201 0.000 1.165 59 M CB -1.248 31.045 32.600 -0.510 0.000 1.349 59 M HN 0.528 nan 8.290 nan 0.000 0.446 60 Y N 0.214 120.454 120.300 -0.101 0.000 2.420 60 Y HA 0.209 4.759 4.550 -0.000 0.000 0.292 60 Y C 1.230 177.125 175.900 -0.007 0.000 1.119 60 Y CA 0.737 58.820 58.100 -0.028 0.000 1.229 60 Y CB 0.104 38.566 38.460 0.004 0.000 1.026 60 Y HN 0.223 nan 8.280 nan 0.000 0.554 61 A N 0.743 123.658 122.820 0.158 0.000 3.370 61 A HA 0.340 4.660 4.320 -0.000 0.000 0.295 61 A C -2.779 174.929 177.584 0.207 0.000 1.030 61 A CA -1.310 50.819 52.037 0.154 0.000 0.883 61 A CB -0.311 18.794 19.000 0.175 0.000 1.191 61 A HN -0.123 nan 8.150 nan 0.000 0.507 62 P HA 0.021 nan 4.420 nan 0.000 0.267 62 P C 0.325 177.481 177.300 -0.239 0.000 1.200 62 P CA 0.323 63.343 63.100 -0.133 0.000 0.772 62 P CB 0.902 32.498 31.700 -0.173 0.000 0.855 63 I N 2.909 123.075 120.570 -0.673 0.000 2.710 63 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 63 I C 0.698 176.671 176.117 -0.240 0.000 1.181 63 I CA -0.130 60.746 61.300 -0.706 0.000 1.430 63 I CB 0.327 37.746 38.000 -0.968 0.000 1.367 63 I HN 0.450 nan 8.210 nan 0.000 0.577 64 c N 7.957 126.498 118.600 -0.099 0.000 2.585 64 c HA 0.588 5.158 4.570 -0.000 0.000 0.406 64 c C 0.557 174.631 174.090 -0.027 0.000 1.312 64 c CA 0.293 56.602 56.329 -0.034 0.000 1.924 64 c CB -0.799 41.716 42.510 0.008 0.000 2.578 64 c HN 0.891 nan 8.230 nan 0.000 0.580 65 T N 3.544 118.090 114.554 -0.014 0.000 2.883 65 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 65 T C 0.673 175.333 174.700 -0.068 0.000 1.117 65 T CA -0.597 61.487 62.100 -0.027 0.000 1.006 65 T CB 1.283 70.157 68.868 0.011 0.000 1.191 65 T HN 0.774 nan 8.240 nan 0.000 0.508 66 I N 0.001 120.506 120.570 -0.108 0.000 2.406 66 I HA 0.063 4.233 4.170 -0.000 0.000 0.249 66 I C 0.324 176.320 176.117 -0.201 0.000 1.122 66 I CA 0.705 61.931 61.300 -0.125 0.000 1.431 66 I CB -0.056 37.880 38.000 -0.108 0.000 1.087 66 I HN 0.651 nan 8.210 nan 0.000 0.424 67 D N 0.965 121.156 120.400 -0.348 0.000 2.363 67 D HA 0.029 4.669 4.640 -0.000 0.000 0.240 67 D C -0.138 175.825 176.300 -0.563 0.000 1.236 67 D CA 0.210 53.821 54.000 -0.648 0.000 0.927 67 D CB 0.399 40.480 40.800 -1.199 0.000 1.150 67 D HN 0.148 nan 8.370 nan 0.000 0.458 68 F N -0.184 119.750 119.950 -0.028 0.000 2.667 68 F HA -0.201 4.326 4.527 -0.000 0.000 0.250 68 F C 1.535 177.289 175.800 -0.076 0.000 1.029 68 F CA 0.147 58.133 58.000 -0.024 0.000 0.944 68 F CB -2.221 36.772 39.000 -0.012 0.000 0.994 68 F HN 0.423 nan 8.300 nan 0.000 0.842 69 Q N -0.251 119.511 119.800 -0.063 0.000 2.331 69 Q HA -0.108 4.231 4.340 -0.000 0.000 0.203 69 Q C 1.708 177.493 176.000 -0.358 0.000 0.944 69 Q CA 1.149 56.799 55.803 -0.256 0.000 0.892 69 Q CB 0.132 28.622 28.738 -0.412 0.000 0.983 69 Q HN 0.757 nan 8.270 nan 0.000 0.482 70 H N -0.856 118.260 119.070 0.076 0.000 2.553 70 H HA 0.209 4.765 4.556 -0.000 0.000 0.276 70 H C -0.018 175.350 175.328 0.066 0.000 0.979 70 H CA 0.533 56.617 56.048 0.059 0.000 1.268 70 H CB 0.789 30.583 29.762 0.054 0.000 1.450 70 H HN 0.201 nan 8.280 nan 0.000 0.527 71 E N 2.119 122.423 120.200 0.174 0.000 2.373 71 E HA 0.216 4.566 4.350 -0.000 0.000 0.251 71 E C -2.705 173.988 176.600 0.154 0.000 0.923 71 E CA -2.191 54.297 56.400 0.148 0.000 0.798 71 E CB 2.176 31.962 29.700 0.144 0.000 1.303 71 E HN -0.002 nan 8.360 nan 0.000 0.412 72 P HA -0.006 nan 4.420 nan 0.000 0.271 72 P C 0.402 177.784 177.300 0.137 0.000 1.244 72 P CA -0.235 62.939 63.100 0.122 0.000 0.793 72 P CB 0.922 32.606 31.700 -0.027 0.000 0.984 73 I N 0.027 120.621 120.570 0.041 0.000 2.813 73 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 73 I C 0.724 176.790 176.117 -0.086 0.000 1.196 73 I CA 0.454 61.664 61.300 -0.149 0.000 1.421 73 I CB 0.213 38.166 38.000 -0.078 0.000 1.365 73 I HN 0.246 nan 8.210 nan 0.000 0.591 74 K N 7.535 127.773 120.400 -0.270 0.000 2.238 74 K HA 0.543 4.863 4.320 -0.000 0.000 0.239 74 K C -2.465 174.043 176.600 -0.154 0.000 0.987 74 K CA -1.678 54.394 56.287 -0.359 0.000 0.857 74 K CB 1.221 33.392 32.500 -0.548 0.000 1.154 74 K HN 0.398 nan 8.250 nan 0.000 0.439 75 P HA 0.107 nan 4.420 nan 0.000 0.274 75 P C -0.326 177.042 177.300 0.113 0.000 1.231 75 P CA -0.425 62.769 63.100 0.155 0.000 0.790 75 P CB 0.492 32.395 31.700 0.340 0.000 0.951 76 c N 2.738 121.409 118.600 0.119 0.000 2.676 76 c HA 0.057 4.627 4.570 -0.000 0.000 0.416 76 c C 2.506 176.616 174.090 0.032 0.000 1.299 76 c CA -0.040 56.312 56.329 0.038 0.000 2.048 76 c CB -0.868 41.652 42.510 0.017 0.000 2.713 76 c HN 0.733 nan 8.230 nan 0.000 0.624 77 K N 1.457 121.848 120.400 -0.015 0.000 2.152 77 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 77 K C 2.101 178.664 176.600 -0.062 0.000 1.048 77 K CA 2.026 58.293 56.287 -0.034 0.000 0.933 77 K CB -0.106 32.369 32.500 -0.042 0.000 0.721 77 K HN 0.876 nan 8.250 nan 0.000 0.447 78 S N -0.077 115.592 115.700 -0.051 0.000 2.368 78 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 78 S C 2.016 176.562 174.600 -0.090 0.000 1.030 78 S CA 1.247 59.405 58.200 -0.070 0.000 0.999 78 S CB -0.524 62.643 63.200 -0.055 0.000 0.844 78 S HN 0.182 nan 8.310 nan 0.000 0.459 79 V N 0.961 120.840 119.914 -0.059 0.000 2.548 79 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 79 V C 2.672 178.673 176.094 -0.155 0.000 1.055 79 V CA 1.755 64.023 62.300 -0.054 0.000 1.065 79 V CB -0.580 31.271 31.823 0.047 0.000 0.681 79 V HN 0.860 nan 8.190 nan 0.000 0.462 80 c N 0.357 118.800 118.600 -0.263 0.000 2.429 80 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 80 c C 2.522 176.303 174.090 -0.515 0.000 1.262 80 c CA 1.678 57.584 56.329 -0.705 0.000 1.733 80 c CB -1.130 41.069 42.510 -0.519 0.000 2.010 80 c HN 0.716 nan 8.230 nan 0.000 0.483 81 E N -0.181 119.826 120.200 -0.321 0.000 2.106 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 81 E C 2.492 178.918 176.600 -0.290 0.000 0.984 81 E CA 1.033 57.253 56.400 -0.299 0.000 0.806 81 E CB -0.126 29.460 29.700 -0.190 0.000 0.750 81 E HN 0.637 nan 8.360 nan 0.000 0.458 82 R N 0.355 120.723 120.500 -0.221 0.000 2.075 82 R HA -0.045 4.294 4.340 -0.000 0.000 0.232 82 R C 2.398 178.587 176.300 -0.186 0.000 1.126 82 R CA 1.043 57.044 56.100 -0.166 0.000 0.963 82 R CB -0.277 29.959 30.300 -0.107 0.000 0.858 82 R HN 0.089 nan 8.270 nan 0.000 0.435 83 A N 1.373 124.066 122.820 -0.211 0.000 1.902 83 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 83 A C 2.169 179.529 177.584 -0.373 0.000 1.181 83 A CA 1.325 53.274 52.037 -0.147 0.000 0.623 83 A CB -0.480 18.504 19.000 -0.027 0.000 0.818 83 A HN 0.217 nan 8.150 nan 0.000 0.443 84 R N -0.910 119.116 120.500 -0.791 0.000 2.075 84 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 84 R C 2.171 178.102 176.300 -0.615 0.000 1.126 84 R CA 1.542 56.861 56.100 -1.302 0.000 0.963 84 R CB -0.227 29.185 30.300 -1.480 0.000 0.858 84 R HN 0.477 nan 8.270 nan 0.000 0.435 85 Q N -0.563 119.003 119.800 -0.391 0.000 2.135 85 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 85 Q C 2.006 177.920 176.000 -0.142 0.000 0.981 85 Q CA 1.837 57.505 55.803 -0.225 0.000 0.856 85 Q CB -0.535 28.103 28.738 -0.166 0.000 0.902 85 Q HN 0.546 nan 8.270 nan 0.000 0.425 86 G N -0.873 107.856 108.800 -0.119 0.000 2.453 86 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 86 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 86 G C 1.406 176.312 174.900 0.011 0.000 1.147 86 G CA 0.700 45.777 45.100 -0.037 0.000 0.802 86 G HN 0.403 nan 8.290 nan 0.000 0.535 87 c N -0.433 118.174 118.600 0.012 0.000 2.700 87 c HA 0.267 4.837 4.570 -0.000 0.000 0.297 87 c C 2.350 176.555 174.090 0.192 0.000 1.293 87 c CA 0.061 56.478 56.329 0.147 0.000 1.756 87 c CB 0.205 42.895 42.510 0.299 0.000 2.210 87 c HN 0.605 nan 8.230 nan 0.000 0.553 88 E N 1.858 122.108 120.200 0.083 0.000 2.118 88 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 88 E C -0.863 175.812 176.600 0.125 0.000 0.992 88 E CA 1.517 58.009 56.400 0.153 0.000 0.804 88 E CB -0.445 29.244 29.700 -0.018 0.000 0.741 88 E HN 0.424 nan 8.360 nan 0.000 0.458 89 P HA -0.166 nan 4.420 nan 0.000 0.215 89 P C 1.701 179.048 177.300 0.079 0.000 1.153 89 P CA 1.584 64.715 63.100 0.052 0.000 0.853 89 P CB -0.286 31.428 31.700 0.023 0.000 0.788 90 I N -3.680 116.967 120.570 0.129 0.000 2.353 90 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 90 I C 1.902 178.187 176.117 0.280 0.000 1.119 90 I CA 1.507 62.921 61.300 0.190 0.000 1.417 90 I CB -0.927 37.214 38.000 0.236 0.000 1.078 90 I HN -0.142 nan 8.210 nan 0.000 0.421 91 L N 0.976 122.362 121.223 0.271 0.000 2.046 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 91 L C 2.708 179.741 176.870 0.270 0.000 1.077 91 L CA 1.511 56.537 54.840 0.311 0.000 0.747 91 L CB -0.462 41.791 42.059 0.325 0.000 0.896 91 L HN 0.280 nan 8.230 nan 0.000 0.432 92 I N -0.122 120.553 120.570 0.175 0.000 2.315 92 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 92 I C 2.634 178.766 176.117 0.025 0.000 1.117 92 I CA 1.149 62.510 61.300 0.101 0.000 1.404 92 I CB -0.263 37.775 38.000 0.064 0.000 1.071 92 I HN 0.244 nan 8.210 nan 0.000 0.419 93 K N 0.870 121.238 120.400 -0.053 0.000 2.281 93 K HA -0.183 4.136 4.320 -0.000 0.000 0.203 93 K C 0.575 176.912 176.600 -0.438 0.000 1.046 93 K CA 1.513 57.629 56.287 -0.286 0.000 0.938 93 K CB 0.017 32.246 32.500 -0.452 0.000 0.737 93 K HN 0.351 nan 8.250 nan 0.000 0.458 94 Y N 0.670 121.032 120.300 0.103 0.000 2.774 94 Y HA 0.331 4.881 4.550 -0.000 0.000 0.305 94 Y C -0.411 175.581 175.900 0.154 0.000 1.067 94 Y CA -0.694 57.482 58.100 0.126 0.000 1.304 94 Y CB 0.458 39.003 38.460 0.141 0.000 1.209 94 Y HN -0.032 nan 8.280 nan 0.000 0.543 95 R N 0.124 120.702 120.500 0.130 0.000 3.516 95 R HA -0.208 4.132 4.340 -0.000 0.000 0.271 95 R C -0.637 175.579 176.300 -0.141 0.000 1.098 95 R CA 0.697 56.800 56.100 0.005 0.000 0.732 95 R CB -2.319 27.958 30.300 -0.039 0.000 1.152 95 R HN 0.504 nan 8.270 nan 0.000 0.455 96 H N -0.839 118.300 119.070 0.115 0.000 2.824 96 H HA 0.628 5.184 4.556 -0.000 0.000 0.345 96 H C 0.428 175.833 175.328 0.129 0.000 1.252 96 H CA -0.127 55.987 56.048 0.112 0.000 1.246 96 H CB 2.166 31.998 29.762 0.117 0.000 1.908 96 H HN 0.245 nan 8.280 nan 0.000 0.601 97 S N -0.566 115.297 115.700 0.272 0.000 2.697 97 S HA 0.197 4.667 4.470 -0.000 0.000 0.289 97 S C -0.976 173.812 174.600 0.313 0.000 1.149 97 S CA -1.039 57.313 58.200 0.253 0.000 0.850 97 S CB 1.926 65.236 63.200 0.183 0.000 1.151 97 S HN 0.679 nan 8.310 nan 0.000 0.491 98 W N 3.999 125.377 121.300 0.130 0.000 2.446 98 W HA 0.258 4.917 4.660 -0.000 0.000 0.316 98 W C -2.210 174.400 176.519 0.152 0.000 1.376 98 W CA -1.492 55.939 57.345 0.142 0.000 1.300 98 W CB 0.375 29.893 29.460 0.096 0.000 1.351 98 W HN 0.549 nan 8.180 nan 0.000 0.530 99 P HA -0.179 nan 4.420 nan 0.000 0.265 99 P C 0.549 177.835 177.300 -0.024 0.000 1.187 99 P CA 0.698 63.761 63.100 -0.061 0.000 0.766 99 P CB 0.714 32.377 31.700 -0.060 0.000 0.820 100 E N 2.260 122.489 120.200 0.048 0.000 2.160 100 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 100 E C 1.559 178.193 176.600 0.056 0.000 0.991 100 E CA 1.663 58.107 56.400 0.073 0.000 0.810 100 E CB -0.205 29.536 29.700 0.069 0.000 0.742 100 E HN 0.518 nan 8.360 nan 0.000 0.466 101 S N 0.244 115.958 115.700 0.023 0.000 2.469 101 S HA -0.077 4.392 4.470 -0.000 0.000 0.238 101 S C 1.664 176.262 174.600 -0.003 0.000 0.998 101 S CA 0.734 58.932 58.200 -0.004 0.000 0.957 101 S CB -0.186 62.996 63.200 -0.030 0.000 0.764 101 S HN 0.358 nan 8.310 nan 0.000 0.514 102 L N 1.054 122.283 121.223 0.010 0.000 2.769 102 L HA 0.449 4.789 4.340 -0.000 0.000 0.240 102 L C 0.898 178.006 176.870 0.397 0.000 1.163 102 L CA -0.358 54.579 54.840 0.162 0.000 0.962 102 L CB -0.371 41.632 42.059 -0.093 0.000 1.258 102 L HN 0.252 nan 8.230 nan 0.000 0.513 103 A N -0.423 122.562 122.820 0.274 0.000 2.545 103 A HA -0.002 4.318 4.320 -0.000 0.000 0.253 103 A C 1.357 179.080 177.584 0.232 0.000 1.074 103 A CA -0.126 52.089 52.037 0.295 0.000 0.760 103 A CB 0.005 19.113 19.000 0.180 0.000 1.005 103 A HN 0.482 nan 8.150 nan 0.000 0.506 104 c N 1.568 120.285 118.600 0.195 0.000 2.425 104 c HA -0.078 4.492 4.570 -0.000 0.000 0.277 104 c C 1.975 176.092 174.090 0.044 0.000 1.280 104 c CA 0.977 57.353 56.329 0.080 0.000 1.744 104 c CB -1.031 41.457 42.510 -0.036 0.000 1.989 104 c HN 0.858 nan 8.230 nan 0.000 0.491 105 D N 0.679 121.112 120.400 0.054 0.000 2.309 105 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 105 D C 1.898 178.223 176.300 0.041 0.000 0.968 105 D CA 0.937 54.968 54.000 0.051 0.000 0.882 105 D CB -0.348 40.492 40.800 0.067 0.000 0.918 105 D HN 0.545 nan 8.370 nan 0.000 0.503 106 E N -0.271 119.952 120.200 0.038 0.000 2.474 106 E HA 0.098 4.448 4.350 -0.000 0.000 0.195 106 E C 2.167 178.730 176.600 -0.061 0.000 1.039 106 E CA -0.129 56.277 56.400 0.009 0.000 0.881 106 E CB 0.342 30.066 29.700 0.041 0.000 0.970 106 E HN 0.358 nan 8.360 nan 0.000 0.486 107 L N 1.014 122.197 121.223 -0.067 0.000 2.027 107 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 107 L C -1.271 175.458 176.870 -0.235 0.000 1.074 107 L CA 0.541 55.307 54.840 -0.123 0.000 0.745 107 L CB -1.456 40.574 42.059 -0.049 0.000 0.898 107 L HN -0.033 nan 8.230 nan 0.000 0.433 108 P HA -0.031 nan 4.420 nan 0.000 0.265 108 P C -0.838 176.103 177.300 -0.599 0.000 1.193 108 P CA 0.481 63.274 63.100 -0.511 0.000 0.765 108 P CB 0.719 31.962 31.700 -0.760 0.000 0.823 109 V N 5.341 124.995 119.914 -0.433 0.000 2.294 109 V HA 0.108 4.228 4.120 -0.000 0.000 0.272 109 V C 0.725 176.686 176.094 -0.223 0.000 1.027 109 V CA -0.045 62.086 62.300 -0.282 0.000 0.823 109 V CB -0.252 31.441 31.823 -0.216 0.000 1.030 109 V HN 0.585 nan 8.190 nan 0.000 0.457 110 Y N 1.821 122.104 120.300 -0.028 0.000 2.651 110 Y HA -0.148 4.402 4.550 0.000 0.000 0.296 110 Y C 1.771 177.667 175.900 -0.008 0.000 1.150 110 Y CA 0.845 58.935 58.100 -0.017 0.000 1.348 110 Y CB 0.179 38.633 38.460 -0.009 0.000 0.983 110 Y HN 0.800 nan 8.280 nan 0.000 0.555 111 D N -1.439 119.029 120.400 0.114 0.000 2.462 111 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 111 D C 1.203 177.539 176.300 0.060 0.000 1.173 111 D CA -0.146 53.905 54.000 0.085 0.000 0.831 111 D CB -0.053 40.794 40.800 0.077 0.000 1.001 111 D HN 0.251 nan 8.370 nan 0.000 0.499 112 R N 0.140 120.652 120.500 0.019 0.000 1.747 112 R HA 0.453 4.793 4.340 -0.000 0.000 0.136 112 R C 0.643 176.943 176.300 -0.001 0.000 2.116 112 R CA 0.863 56.958 56.100 -0.009 0.000 1.739 112 R CB 0.051 30.261 30.300 -0.150 0.000 1.333 112 R HN 0.071 nan 8.270 nan 0.000 0.480 113 G N 0.660 109.426 108.800 -0.057 0.000 2.147 113 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.128 113 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.128 113 G C -0.928 173.953 174.900 -0.032 0.000 1.026 113 G CA -0.078 45.007 45.100 -0.025 0.000 0.693 113 G HN 0.466 nan 8.290 nan 0.000 0.499 114 V N 0.499 120.362 119.914 -0.085 0.000 2.851 114 V HA 0.789 4.909 4.120 -0.000 0.000 0.307 114 V C -0.094 175.925 176.094 -0.125 0.000 1.129 114 V CA 0.069 62.334 62.300 -0.059 0.000 0.932 114 V CB 1.986 33.824 31.823 0.025 0.000 1.024 114 V HN 1.393 nan 8.190 nan 0.000 0.426 115 c N 5.328 123.884 118.600 -0.073 0.000 3.285 115 c HA 0.857 5.427 4.570 -0.000 0.000 0.320 115 c C -0.451 173.633 174.090 -0.011 0.000 1.411 115 c CA -1.018 55.267 56.329 -0.074 0.000 1.429 115 c CB 0.980 43.451 42.510 -0.065 0.000 1.812 115 c HN 1.157 nan 8.230 nan 0.000 0.454 116 I N -0.069 120.516 120.570 0.026 0.000 2.562 116 I HA 0.847 5.017 4.170 -0.000 0.000 0.301 116 I C -0.240 176.029 176.117 0.254 0.000 1.003 116 I CA -0.180 61.188 61.300 0.113 0.000 1.127 116 I CB 1.940 39.981 38.000 0.069 0.000 1.304 116 I HN 0.714 nan 8.210 nan 0.000 0.446 117 S N 3.558 119.366 115.700 0.179 0.000 2.661 117 S HA 0.668 5.138 4.470 -0.000 0.000 0.285 117 S C -2.668 171.681 174.600 -0.417 0.000 1.138 117 S CA -0.961 57.162 58.200 -0.128 0.000 0.855 117 S CB 2.185 65.314 63.200 -0.119 0.000 1.136 117 S HN 0.655 nan 8.310 nan 0.000 0.484 118 P HA 0.567 nan 4.420 nan 0.000 0.278 118 P C -1.103 176.060 177.300 -0.228 0.000 1.258 118 P CA -0.297 62.404 63.100 -0.666 0.000 0.811 118 P CB 0.799 32.013 31.700 -0.811 0.000 1.063 119 E N -0.223 119.930 120.200 -0.078 0.000 2.383 119 E HA 0.574 4.924 4.350 -0.000 0.000 0.275 119 E C -1.119 175.475 176.600 -0.009 0.000 0.918 119 E CA -0.992 55.388 56.400 -0.032 0.000 0.764 119 E CB 1.712 31.417 29.700 0.008 0.000 1.252 119 E HN 0.505 nan 8.360 nan 0.000 0.449 120 A N 3.429 126.242 122.820 -0.010 0.000 2.531 120 A HA 0.468 4.788 4.320 -0.000 0.000 0.236 120 A C 0.160 177.753 177.584 0.014 0.000 1.062 120 A CA 0.358 52.395 52.037 -0.000 0.000 0.760 120 A CB -0.531 18.466 19.000 -0.004 0.000 0.995 120 A HN 0.583 nan 8.150 nan 0.000 0.501 121 I N -0.406 120.174 120.570 0.018 0.000 3.174 121 I HA 0.671 4.841 4.170 -0.000 0.000 0.313 121 I C 0.431 176.557 176.117 0.016 0.000 1.155 121 I CA -0.883 60.431 61.300 0.023 0.000 0.977 121 I CB 2.147 40.167 38.000 0.033 0.000 1.248 121 I HN 0.453 nan 8.210 nan 0.000 0.453 122 V N -1.751 118.172 119.914 0.015 0.000 3.635 122 V HA 0.074 4.194 4.120 -0.000 0.000 0.266 122 V C 1.548 177.648 176.094 0.010 0.000 1.316 122 V CA 1.076 63.382 62.300 0.010 0.000 1.060 122 V CB -0.343 31.485 31.823 0.009 0.000 0.820 122 V HN 0.972 nan 8.190 nan 0.000 0.447 123 T N -0.205 114.357 114.554 0.013 0.000 3.361 123 T HA 0.408 4.758 4.350 -0.000 0.000 0.251 123 T C 0.849 175.555 174.700 0.011 0.000 1.131 123 T CA 0.491 62.598 62.100 0.011 0.000 1.001 123 T CB -0.790 68.086 68.868 0.013 0.000 1.003 123 T HN 0.998 nan 8.240 nan 0.000 0.558 124 A N 2.209 125.036 122.820 0.011 0.000 2.507 124 A HA 0.178 4.498 4.320 -0.000 0.000 0.281 124 A C 0.824 178.412 177.584 0.006 0.000 1.154 124 A CA -0.373 51.670 52.037 0.011 0.000 0.828 124 A CB -0.411 18.595 19.000 0.011 0.000 1.069 124 A HN 0.631 nan 8.150 nan 0.000 0.522 125 D N 0.000 120.403 120.400 0.005 0.000 6.856 125 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 125 D CA 0.000 54.001 54.000 0.002 0.000 0.868 125 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683