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 3gsn_1_A DATA FIRST_RESID 2 DATA SEQUENCE LNVEQSPQSL HVQEGDSTNF TcSFPSSNFY ALHWYRWETA KSPEALFVMT DATA SEQUENCE LNGDEKKKGR ISATLNTKEG YSYLYIKGSQ PEDSATYLcA RNTGNQFYFG DATA SEQUENCE TGTSLTVIPN IQNPDPAVYQ LRDSKSSDKS VcLFTDFDSQ TNVSQSKDSD DATA SEQUENCE AYITDKTVLD MRSMDFKSNS AVAWSNKSDF AcANAFNNSI IPEDTFFPS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.973 176.870 0.171 0.000 1.165 2 L CA 0.000 54.855 54.840 0.024 0.000 0.813 2 L CB 0.000 42.069 42.059 0.017 0.000 0.961 3 N N 1.041 119.816 118.700 0.125 0.000 2.442 3 N HA 0.609 5.350 4.740 0.002 0.000 0.274 3 N C -1.442 174.157 175.510 0.148 0.000 1.002 3 N CA -0.308 52.823 53.050 0.135 0.000 0.910 3 N CB 2.572 41.118 38.487 0.099 0.000 1.244 3 N HN 0.050 nan 8.380 nan 0.000 0.492 4 V N 3.307 123.314 119.914 0.156 0.000 2.257 4 V HA 0.219 4.340 4.120 0.002 0.000 0.269 4 V C 0.387 176.567 176.094 0.144 0.000 1.040 4 V CA -0.751 61.649 62.300 0.167 0.000 0.813 4 V CB 0.794 32.704 31.823 0.145 0.000 1.065 4 V HN 0.643 nan 8.190 nan 0.000 0.457 5 E N 3.559 123.839 120.200 0.133 0.000 2.338 5 E HA 0.283 4.634 4.350 0.002 0.000 0.272 5 E C -0.711 175.967 176.600 0.129 0.000 1.029 5 E CA -0.113 56.353 56.400 0.111 0.000 0.872 5 E CB 1.277 31.025 29.700 0.081 0.000 1.015 5 E HN 0.691 nan 8.360 nan 0.000 0.417 6 Q N 1.930 121.811 119.800 0.135 0.000 2.304 6 Q HA 0.352 4.693 4.340 0.002 0.000 0.270 6 Q C -1.635 174.458 176.000 0.155 0.000 1.035 6 Q CA -0.440 55.470 55.803 0.177 0.000 0.781 6 Q CB 1.904 30.771 28.738 0.216 0.000 1.261 6 Q HN 0.408 nan 8.270 nan 0.000 0.444 7 S N 3.724 119.522 115.700 0.164 0.000 2.536 7 S HA 0.718 5.189 4.470 0.002 0.000 0.271 7 S C -2.766 171.928 174.600 0.157 0.000 1.134 7 S CA -1.328 56.947 58.200 0.126 0.000 0.897 7 S CB 1.455 64.706 63.200 0.084 0.000 1.094 7 S HN 0.460 nan 8.310 nan 0.000 0.473 8 P HA 0.211 nan 4.420 nan 0.000 0.276 8 P C 0.171 177.503 177.300 0.054 0.000 1.261 8 P CA -0.282 62.862 63.100 0.073 0.000 0.800 8 P CB 0.635 32.368 31.700 0.056 0.000 1.066 9 Q N -0.161 119.665 119.800 0.043 0.000 2.083 9 Q HA -0.021 4.321 4.340 0.002 0.000 0.198 9 Q C 0.248 176.246 176.000 -0.003 0.000 0.969 9 Q CA 1.225 57.049 55.803 0.036 0.000 0.838 9 Q CB 0.124 28.885 28.738 0.038 0.000 0.900 9 Q HN 0.475 nan 8.270 nan 0.000 0.436 10 S N -0.302 115.391 115.700 -0.011 0.000 2.548 10 S HA 0.587 5.058 4.470 0.002 0.000 0.276 10 S C -1.324 173.259 174.600 -0.028 0.000 1.129 10 S CA -0.925 57.251 58.200 -0.039 0.000 0.931 10 S CB 1.105 64.308 63.200 0.004 0.000 1.068 10 S HN 0.312 nan 8.310 nan 0.000 0.480 11 L N 2.163 123.326 121.223 -0.098 0.000 2.493 11 L HA 0.734 5.076 4.340 0.002 0.000 0.265 11 L C -1.804 175.002 176.870 -0.107 0.000 0.954 11 L CA -0.855 53.964 54.840 -0.034 0.000 0.844 11 L CB 1.669 43.706 42.059 -0.037 0.000 1.302 11 L HN 0.674 nan 8.230 nan 0.000 0.405 12 H N 2.563 121.621 119.070 -0.020 0.000 2.467 12 H HA 0.747 5.304 4.556 0.002 0.000 0.326 12 H C -0.124 175.203 175.328 -0.002 0.000 1.094 12 H CA -0.205 55.836 56.048 -0.011 0.000 1.253 12 H CB 2.027 31.784 29.762 -0.007 0.000 1.439 12 H HN 0.680 nan 8.280 nan 0.000 0.479 13 V N 0.641 120.608 119.914 0.089 0.000 3.078 13 V HA 0.462 4.583 4.120 0.002 0.000 0.311 13 V C -0.104 176.024 176.094 0.057 0.000 1.138 13 V CA -1.331 61.009 62.300 0.067 0.000 1.007 13 V CB 1.992 33.849 31.823 0.056 0.000 1.045 13 V HN 0.540 nan 8.190 nan 0.000 0.432 14 Q N 1.232 121.058 119.800 0.043 0.000 2.454 14 Q HA 0.242 4.584 4.340 0.002 0.000 0.247 14 Q C 0.186 176.205 176.000 0.030 0.000 1.028 14 Q CA 0.400 56.222 55.803 0.031 0.000 0.910 14 Q CB 0.664 29.414 28.738 0.020 0.000 1.276 14 Q HN 0.959 nan 8.270 nan 0.000 0.489 15 E N 0.615 120.829 120.200 0.024 0.000 2.413 15 E HA 0.187 4.539 4.350 0.002 0.000 0.263 15 E C 0.346 176.958 176.600 0.020 0.000 1.015 15 E CA 0.868 57.282 56.400 0.022 0.000 0.916 15 E CB -0.053 29.657 29.700 0.016 0.000 0.947 15 E HN 0.808 nan 8.360 nan 0.000 0.440 16 G N 3.598 112.412 108.800 0.022 0.000 2.212 16 G HA2 -0.246 3.715 3.960 0.002 0.000 0.266 16 G HA3 -0.246 3.715 3.960 0.002 0.000 0.266 16 G C 0.062 174.973 174.900 0.018 0.000 0.978 16 G CA 0.415 45.526 45.100 0.018 0.000 0.632 16 G HN 0.651 nan 8.290 nan 0.000 0.537 17 D N 0.100 120.514 120.400 0.024 0.000 2.433 17 D HA 0.655 5.297 4.640 0.002 0.000 0.255 17 D C 0.256 176.577 176.300 0.034 0.000 1.226 17 D CA 0.262 54.279 54.000 0.027 0.000 1.015 17 D CB 1.022 41.841 40.800 0.032 0.000 1.091 17 D HN 0.093 nan 8.370 nan 0.000 0.527 18 S N -0.619 115.104 115.700 0.038 0.000 2.779 18 S HA 0.404 4.876 4.470 0.002 0.000 0.293 18 S C -0.046 174.596 174.600 0.069 0.000 1.150 18 S CA -0.827 57.401 58.200 0.046 0.000 1.057 18 S CB 1.278 64.494 63.200 0.026 0.000 1.021 18 S HN 0.459 nan 8.310 nan 0.000 0.485 19 T N 0.000 114.614 114.554 0.099 0.000 2.902 19 T HA 0.662 5.013 4.350 0.002 0.000 0.287 19 T C -0.117 174.637 174.700 0.091 0.000 1.048 19 T CA -0.997 61.186 62.100 0.139 0.000 0.941 19 T CB 0.393 69.416 68.868 0.258 0.000 1.432 19 T HN 0.763 nan 8.240 nan 0.000 0.586 20 N N -0.721 118.019 118.700 0.066 0.000 3.409 20 N HA 0.215 4.956 4.740 0.002 0.000 0.169 20 N C -0.616 174.826 175.510 -0.113 0.000 1.443 20 N CA -0.891 52.029 53.050 -0.218 0.000 0.933 20 N CB -0.308 38.106 38.487 -0.121 0.000 1.669 20 N HN 0.445 nan 8.380 nan 0.000 0.640 21 F N -0.118 119.791 119.950 -0.069 0.000 2.313 21 F HA 0.731 5.259 4.527 0.002 0.000 0.288 21 F C 0.927 176.755 175.800 0.046 0.000 1.274 21 F CA -0.472 57.534 58.000 0.010 0.000 1.241 21 F CB -0.340 38.673 39.000 0.021 0.000 1.409 21 F HN 0.185 nan 8.300 nan 0.000 0.511 22 T N -1.152 113.569 114.554 0.278 0.000 2.889 22 T HA 0.484 4.836 4.350 0.002 0.000 0.315 22 T C -1.993 172.859 174.700 0.254 0.000 1.291 22 T CA -0.702 61.437 62.100 0.065 0.000 1.028 22 T CB 1.227 69.941 68.868 -0.256 0.000 1.235 22 T HN 0.986 nan 8.240 nan 0.000 0.491 23 c N 3.989 122.728 118.600 0.232 0.000 2.599 23 c HA 0.846 5.418 4.570 0.002 0.000 0.354 23 c C -0.392 173.792 174.090 0.157 0.000 1.092 23 c CA -0.304 56.169 56.329 0.239 0.000 1.280 23 c CB -0.394 42.249 42.510 0.222 0.000 1.829 23 c HN 0.960 nan 8.230 nan 0.000 0.454 24 S N 4.459 120.206 115.700 0.078 0.000 2.568 24 S HA 0.978 5.449 4.470 0.002 0.000 0.302 24 S C -0.872 173.740 174.600 0.020 0.000 1.082 24 S CA -0.521 57.616 58.200 -0.106 0.000 1.009 24 S CB 1.613 64.744 63.200 -0.115 0.000 1.069 24 S HN 1.345 nan 8.310 nan 0.000 0.500 25 F N -2.219 117.759 119.950 0.047 0.000 2.668 25 F HA 0.734 5.263 4.527 0.003 0.000 0.309 25 F C -3.155 172.666 175.800 0.036 0.000 1.117 25 F CA -2.569 55.457 58.000 0.044 0.000 0.951 25 F CB 0.178 39.212 39.000 0.058 0.000 1.323 25 F HN 0.361 nan 8.300 nan 0.000 0.451 26 P HA 0.023 nan 4.420 nan 0.000 0.262 26 P C 0.559 178.032 177.300 0.288 0.000 1.199 26 P CA 0.391 63.597 63.100 0.176 0.000 0.763 26 P CB 1.269 33.044 31.700 0.124 0.000 0.790 27 S N 1.243 117.046 115.700 0.173 0.000 2.607 27 S HA -0.038 4.434 4.470 0.002 0.000 0.224 27 S C 0.970 175.675 174.600 0.175 0.000 0.969 27 S CA -0.071 58.250 58.200 0.202 0.000 0.927 27 S CB -0.383 62.842 63.200 0.041 0.000 0.772 27 S HN 0.411 nan 8.310 nan 0.000 0.533 28 S N 2.361 118.136 115.700 0.124 0.000 2.429 28 S HA 0.307 4.778 4.470 0.002 0.000 0.292 28 S C 0.052 174.698 174.600 0.077 0.000 1.183 28 S CA -0.306 57.943 58.200 0.081 0.000 1.088 28 S CB -0.928 62.300 63.200 0.045 0.000 1.018 28 S HN 0.591 nan 8.310 nan 0.000 0.511 29 N N 2.050 120.803 118.700 0.088 0.000 2.994 29 N HA -0.179 4.563 4.740 0.002 0.000 0.246 29 N C -0.483 175.072 175.510 0.076 0.000 1.061 29 N CA 0.527 53.611 53.050 0.058 0.000 0.845 29 N CB -2.124 36.356 38.487 -0.012 0.000 1.119 29 N HN 0.646 nan 8.380 nan 0.000 0.551 30 F N 0.479 120.437 119.950 0.012 0.000 2.595 30 F HA 0.172 4.701 4.527 0.002 0.000 0.359 30 F C 1.468 177.294 175.800 0.042 0.000 1.147 30 F CA 0.794 58.789 58.000 -0.008 0.000 1.341 30 F CB 0.340 39.363 39.000 0.038 0.000 1.104 30 F HN 0.187 nan 8.300 nan 0.000 0.603 31 Y N 3.197 122.905 120.300 -0.986 0.000 2.619 31 Y HA 0.586 5.137 4.550 0.002 0.000 0.273 31 Y C -0.224 175.230 175.900 -0.744 0.000 1.175 31 Y CA 0.569 58.310 58.100 -0.598 0.000 1.157 31 Y CB 0.357 38.599 38.460 -0.365 0.000 1.329 31 Y HN 0.739 nan 8.280 nan 0.000 0.503 32 A N 0.258 122.464 122.820 -1.024 0.000 2.601 32 A HA 0.620 4.942 4.320 0.002 0.000 0.291 32 A C -2.610 174.813 177.584 -0.268 0.000 1.075 32 A CA -0.464 51.328 52.037 -0.409 0.000 0.671 32 A CB 1.205 20.336 19.000 0.218 0.000 1.277 32 A HN 0.165 nan 8.150 nan 0.000 0.417 33 L N 0.484 121.880 121.223 0.289 0.000 2.393 33 L HA 0.752 5.093 4.340 0.002 0.000 0.260 33 L C -0.876 176.273 176.870 0.466 0.000 1.002 33 L CA -0.043 54.987 54.840 0.316 0.000 0.818 33 L CB 2.158 44.401 42.059 0.307 0.000 1.369 33 L HN 0.873 nan 8.230 nan 0.000 0.412 34 H N 1.613 120.664 119.070 -0.031 0.000 2.768 34 H HA 0.400 4.958 4.556 0.003 0.000 0.371 34 H C -1.780 173.464 175.328 -0.140 0.000 1.151 34 H CA -0.640 55.357 56.048 -0.085 0.000 1.165 34 H CB 1.892 31.569 29.762 -0.142 0.000 1.722 34 H HN 0.566 nan 8.280 nan 0.000 0.543 35 W N 1.653 123.009 121.300 0.093 0.000 2.785 35 W HA 0.389 5.051 4.660 0.002 0.000 0.333 35 W C -1.342 175.119 176.519 -0.097 0.000 1.062 35 W CA -0.565 56.879 57.345 0.165 0.000 1.233 35 W CB 1.555 31.155 29.460 0.233 0.000 1.413 35 W HN 0.450 nan 8.180 nan 0.000 0.489 36 Y N 2.086 122.686 120.300 0.500 0.000 2.442 36 Y HA 0.422 4.973 4.550 0.002 0.000 0.344 36 Y C 0.215 176.233 175.900 0.198 0.000 0.976 36 Y CA -1.498 56.765 58.100 0.272 0.000 1.040 36 Y CB 1.808 40.395 38.460 0.213 0.000 1.228 36 Y HN 0.301 nan 8.280 nan 0.000 0.451 37 R N 1.498 122.098 120.500 0.167 0.000 2.297 37 R HA 0.365 4.707 4.340 0.002 0.000 0.308 37 R C -1.483 174.859 176.300 0.069 0.000 1.029 37 R CA -0.453 55.583 56.100 -0.107 0.000 0.929 37 R CB 1.061 31.301 30.300 -0.099 0.000 1.046 37 R HN 0.709 nan 8.270 nan 0.000 0.461 38 W N 4.687 125.834 121.300 -0.255 0.000 2.492 38 W HA 0.292 4.954 4.660 0.002 0.000 0.287 38 W C -0.998 175.435 176.519 -0.144 0.000 1.008 38 W CA -1.624 55.638 57.345 -0.138 0.000 1.557 38 W CB 0.480 29.882 29.460 -0.097 0.000 1.419 38 W HN 0.780 nan 8.180 nan 0.000 0.408 39 E N 2.102 122.370 120.200 0.113 0.000 2.452 39 E HA 0.027 4.379 4.350 0.002 0.000 0.261 39 E C 0.621 177.134 176.600 -0.145 0.000 0.987 39 E CA 0.754 57.141 56.400 -0.022 0.000 0.926 39 E CB 0.754 30.472 29.700 0.031 0.000 0.934 39 E HN 0.175 nan 8.360 nan 0.000 0.452 40 T N 2.367 116.794 114.554 -0.212 0.000 2.866 40 T HA 0.131 4.482 4.350 0.002 0.000 0.293 40 T C 0.835 175.436 174.700 -0.166 0.000 1.005 40 T CA 0.538 62.471 62.100 -0.278 0.000 1.162 40 T CB 0.428 69.184 68.868 -0.186 0.000 0.968 40 T HN 0.708 nan 8.240 nan 0.000 0.530 41 A N 1.972 124.680 122.820 -0.187 0.000 2.905 41 A HA -0.191 4.131 4.320 0.002 0.000 0.260 41 A C 0.511 178.133 177.584 0.063 0.000 1.398 41 A CA 1.357 53.370 52.037 -0.040 0.000 0.840 41 A CB -1.947 17.032 19.000 -0.034 0.000 1.059 41 A HN 0.767 nan 8.150 nan 0.000 0.647 42 K N -0.910 119.589 120.400 0.165 0.000 2.399 42 K HA 0.638 4.959 4.320 0.002 0.000 0.260 42 K C -0.245 176.596 176.600 0.400 0.000 1.049 42 K CA -0.551 55.868 56.287 0.220 0.000 0.890 42 K CB 1.534 34.119 32.500 0.141 0.000 1.430 42 K HN 0.178 nan 8.250 nan 0.000 0.459 43 S N 2.548 118.345 115.700 0.163 0.000 2.549 43 S HA 0.212 4.683 4.470 0.002 0.000 0.279 43 S C -2.341 172.184 174.600 -0.126 0.000 1.321 43 S CA -0.937 57.242 58.200 -0.035 0.000 1.054 43 S CB 0.365 63.532 63.200 -0.055 0.000 0.899 43 S HN 0.254 nan 8.310 nan 0.000 0.497 44 P HA 0.138 nan 4.420 nan 0.000 0.268 44 P C -0.533 176.734 177.300 -0.055 0.000 1.208 44 P CA -0.082 62.737 63.100 -0.468 0.000 0.777 44 P CB 0.414 31.568 31.700 -0.910 0.000 0.875 45 E N 0.967 121.277 120.200 0.183 0.000 2.281 45 E HA 0.487 4.838 4.350 0.002 0.000 0.266 45 E C -1.026 175.690 176.600 0.192 0.000 0.893 45 E CA -1.004 55.510 56.400 0.190 0.000 0.798 45 E CB 1.114 30.862 29.700 0.081 0.000 1.245 45 E HN 0.479 nan 8.360 nan 0.000 0.410 46 A N 5.265 128.126 122.820 0.067 0.000 2.573 46 A HA -0.015 4.307 4.320 0.002 0.000 0.250 46 A C 0.385 177.802 177.584 -0.279 0.000 1.049 46 A CA 0.465 52.257 52.037 -0.407 0.000 0.767 46 A CB 0.090 18.912 19.000 -0.297 0.000 0.965 46 A HN 0.875 nan 8.150 nan 0.000 0.514 47 L N 2.073 123.091 121.223 -0.342 0.000 2.370 47 L HA 0.384 4.725 4.340 0.002 0.000 0.191 47 L C -0.032 176.620 176.870 -0.363 0.000 1.203 47 L CA 0.344 54.962 54.840 -0.369 0.000 0.825 47 L CB 0.037 41.854 42.059 -0.403 0.000 1.048 47 L HN 0.667 nan 8.230 nan 0.000 0.487 48 F N -0.992 118.980 119.950 0.036 0.000 2.523 48 F HA 0.483 5.012 4.527 0.002 0.000 0.329 48 F C -0.217 175.551 175.800 -0.054 0.000 1.061 48 F CA -1.147 56.882 58.000 0.047 0.000 0.967 48 F CB 1.519 40.631 39.000 0.186 0.000 1.218 48 F HN -0.403 nan 8.300 nan 0.000 0.480 49 V N 4.053 124.064 119.914 0.162 0.000 2.398 49 V HA 0.348 4.470 4.120 0.002 0.000 0.282 49 V C -0.481 175.690 176.094 0.129 0.000 1.014 49 V CA -0.611 61.684 62.300 -0.009 0.000 0.838 49 V CB 1.033 32.745 31.823 -0.184 0.000 1.018 49 V HN 0.556 nan 8.190 nan 0.000 0.432 50 M N 3.788 123.526 119.600 0.230 0.000 2.238 50 M HA 0.467 4.949 4.480 0.002 0.000 0.350 50 M C 0.869 177.354 176.300 0.309 0.000 1.138 50 M CA -0.126 55.320 55.300 0.244 0.000 1.040 50 M CB 1.444 34.225 32.600 0.301 0.000 1.639 50 M HN 0.778 nan 8.290 nan 0.000 0.451 51 T N 0.004 114.702 114.554 0.241 0.000 3.313 51 T HA 0.380 4.731 4.350 0.002 0.000 0.266 51 T C 0.590 175.449 174.700 0.264 0.000 0.987 51 T CA -0.147 62.117 62.100 0.272 0.000 1.086 51 T CB 0.158 69.082 68.868 0.093 0.000 1.159 51 T HN 0.478 nan 8.240 nan 0.000 0.450 52 L N 2.598 123.888 121.223 0.112 0.000 2.379 52 L HA 0.544 4.886 4.340 0.002 0.000 0.269 52 L C 0.275 177.151 176.870 0.010 0.000 1.084 52 L CA -1.049 53.820 54.840 0.049 0.000 0.802 52 L CB 0.614 42.682 42.059 0.016 0.000 1.175 52 L HN 0.194 nan 8.230 nan 0.000 0.448 53 N N 0.695 119.379 118.700 -0.026 0.000 2.453 53 N HA 0.178 4.919 4.740 0.002 0.000 0.253 53 N C 1.010 176.494 175.510 -0.043 0.000 1.252 53 N CA 1.376 54.386 53.050 -0.066 0.000 0.917 53 N CB 1.005 39.447 38.487 -0.075 0.000 1.117 53 N HN 0.756 nan 8.380 nan 0.000 0.442 54 G N 1.181 109.950 108.800 -0.050 0.000 2.270 54 G HA2 -0.301 3.660 3.960 0.002 0.000 0.268 54 G HA3 -0.301 3.660 3.960 0.002 0.000 0.268 54 G C 0.075 174.969 174.900 -0.011 0.000 0.982 54 G CA 0.679 45.764 45.100 -0.025 0.000 0.628 54 G HN 0.765 nan 8.290 nan 0.000 0.544 55 D N 0.848 121.242 120.400 -0.009 0.000 2.350 55 D HA 0.458 5.099 4.640 0.002 0.000 0.249 55 D C 0.186 176.480 176.300 -0.011 0.000 1.119 55 D CA -0.068 53.927 54.000 -0.009 0.000 0.886 55 D CB 0.827 41.625 40.800 -0.003 0.000 1.195 55 D HN 0.375 nan 8.370 nan 0.000 0.437 56 E N 2.970 123.150 120.200 -0.034 0.000 2.593 56 E HA 0.117 4.468 4.350 0.002 0.000 0.232 56 E C -0.517 176.002 176.600 -0.135 0.000 1.026 56 E CA -0.873 55.493 56.400 -0.057 0.000 0.772 56 E CB 0.295 29.976 29.700 -0.033 0.000 1.310 56 E HN 0.164 nan 8.360 nan 0.000 0.413 57 K N 2.501 122.761 120.400 -0.232 0.000 2.355 57 K HA 0.194 4.515 4.320 0.002 0.000 0.270 57 K C -0.106 176.154 176.600 -0.566 0.000 1.003 57 K CA 0.022 56.077 56.287 -0.387 0.000 0.957 57 K CB 0.821 33.011 32.500 -0.517 0.000 0.939 57 K HN 0.302 nan 8.250 nan 0.000 0.482 58 K N 2.327 122.512 120.400 -0.358 0.000 2.589 58 K HA 0.155 4.477 4.320 0.002 0.000 0.253 58 K C -1.667 174.983 176.600 0.084 0.000 0.974 58 K CA -0.453 55.743 56.287 -0.152 0.000 0.835 58 K CB 1.375 33.822 32.500 -0.087 0.000 1.272 58 K HN 0.686 nan 8.250 nan 0.000 0.444 59 K N 3.251 123.838 120.400 0.312 0.000 2.471 59 K HA 0.540 4.862 4.320 0.002 0.000 0.252 59 K C 0.272 176.975 176.600 0.172 0.000 0.938 59 K CA 0.281 56.725 56.287 0.262 0.000 0.796 59 K CB 1.362 34.071 32.500 0.349 0.000 1.161 59 K HN 0.776 nan 8.250 nan 0.000 0.425 60 G N 3.497 112.358 108.800 0.101 0.000 2.566 60 G HA2 -0.349 3.612 3.960 0.002 0.000 0.280 60 G HA3 -0.349 3.612 3.960 0.002 0.000 0.280 60 G C 0.222 175.161 174.900 0.065 0.000 1.225 60 G CA 0.189 45.331 45.100 0.070 0.000 0.966 60 G HN 0.756 nan 8.290 nan 0.000 0.560 61 R N 0.064 120.597 120.500 0.056 0.000 2.340 61 R HA 0.325 4.666 4.340 0.002 0.000 0.215 61 R C 0.536 176.867 176.300 0.052 0.000 1.017 61 R CA 0.330 56.456 56.100 0.043 0.000 1.111 61 R CB -0.362 29.961 30.300 0.037 0.000 1.049 61 R HN 0.420 nan 8.270 nan 0.000 0.490 62 I N -0.571 120.053 120.570 0.091 0.000 2.689 62 I HA 0.328 4.499 4.170 0.002 0.000 0.299 62 I C -0.063 176.189 176.117 0.226 0.000 1.059 62 I CA -0.749 60.626 61.300 0.124 0.000 1.055 62 I CB 2.331 40.399 38.000 0.113 0.000 1.243 62 I HN -0.051 nan 8.210 nan 0.000 0.425 63 S N 2.386 118.197 115.700 0.185 0.000 2.776 63 S HA 0.984 5.455 4.470 0.002 0.000 0.292 63 S C -1.039 173.536 174.600 -0.042 0.000 1.187 63 S CA -0.894 57.328 58.200 0.037 0.000 0.834 63 S CB 2.286 65.487 63.200 0.002 0.000 1.199 63 S HN 1.002 nan 8.310 nan 0.000 0.514 64 A N 0.540 123.244 122.820 -0.194 0.000 2.590 64 A HA 0.793 5.115 4.320 0.002 0.000 0.296 64 A C -0.487 177.101 177.584 0.006 0.000 1.050 64 A CA -0.252 51.717 52.037 -0.115 0.000 0.697 64 A CB 0.823 19.700 19.000 -0.206 0.000 1.277 64 A HN 1.502 nan 8.150 nan 0.000 0.411 65 T N -1.248 113.406 114.554 0.167 0.000 2.910 65 T HA 0.842 5.193 4.350 0.002 0.000 0.287 65 T C -1.039 173.796 174.700 0.226 0.000 1.050 65 T CA -0.729 61.489 62.100 0.196 0.000 1.011 65 T CB 1.544 70.593 68.868 0.301 0.000 1.195 65 T HN 1.897 nan 8.240 nan 0.000 0.540 66 L N 1.434 122.730 121.223 0.122 0.000 2.562 66 L HA 0.513 4.855 4.340 0.002 0.000 0.266 66 L C -1.330 175.428 176.870 -0.187 0.000 0.949 66 L CA -0.494 54.360 54.840 0.024 0.000 0.879 66 L CB 1.892 43.980 42.059 0.048 0.000 1.278 66 L HN 0.929 nan 8.230 nan 0.000 0.404 67 N N 2.515 120.910 118.700 -0.509 0.000 2.621 67 N HA 0.115 4.856 4.740 0.002 0.000 0.237 67 N C 0.606 175.787 175.510 -0.549 0.000 0.997 67 N CA 0.487 53.154 53.050 -0.639 0.000 0.918 67 N CB 1.362 39.151 38.487 -1.165 0.000 1.122 67 N HN 0.845 nan 8.380 nan 0.000 0.510 68 T N 0.421 114.746 114.554 -0.382 0.000 3.113 68 T HA 0.045 4.396 4.350 0.002 0.000 0.263 68 T C 1.272 175.838 174.700 -0.224 0.000 1.143 68 T CA 0.778 62.657 62.100 -0.369 0.000 1.090 68 T CB 0.137 68.782 68.868 -0.371 0.000 0.922 68 T HN 0.243 nan 8.240 nan 0.000 0.521 69 K N 0.836 121.110 120.400 -0.210 0.000 2.244 69 K HA 0.171 4.493 4.320 0.002 0.000 0.200 69 K C 1.136 177.665 176.600 -0.118 0.000 1.052 69 K CA 0.611 56.824 56.287 -0.124 0.000 0.980 69 K CB 0.325 32.773 32.500 -0.086 0.000 0.838 69 K HN 0.409 nan 8.250 nan 0.000 0.481 70 E N 0.673 120.771 120.200 -0.170 0.000 2.499 70 E HA 0.160 4.511 4.350 0.002 0.000 0.207 70 E C -0.107 176.372 176.600 -0.202 0.000 1.034 70 E CA -0.352 55.983 56.400 -0.108 0.000 1.098 70 E CB -0.027 29.677 29.700 0.007 0.000 1.148 70 E HN 0.267 nan 8.360 nan 0.000 0.447 71 G N 2.612 111.199 108.800 -0.354 0.000 2.121 71 G HA2 -0.246 3.716 3.960 0.002 0.000 0.237 71 G HA3 -0.246 3.716 3.960 0.002 0.000 0.237 71 G C -0.223 174.122 174.900 -0.925 0.000 0.628 71 G CA 1.495 46.150 45.100 -0.741 0.000 1.062 71 G HN 0.480 nan 8.290 nan 0.000 0.350 72 Y N -1.556 118.226 120.300 -0.863 0.000 2.689 72 Y HA 0.804 5.355 4.550 0.001 0.000 0.333 72 Y C -0.454 175.299 175.900 -0.245 0.000 1.208 72 Y CA -1.012 56.721 58.100 -0.611 0.000 1.055 72 Y CB 1.117 39.340 38.460 -0.395 0.000 1.304 72 Y HN 0.829 nan 8.280 nan 0.000 0.455 73 S N 1.277 117.154 115.700 0.295 0.000 2.603 73 S HA 0.542 5.013 4.470 0.002 0.000 0.274 73 S C -2.237 172.547 174.600 0.305 0.000 1.168 73 S CA -0.497 57.959 58.200 0.427 0.000 0.963 73 S CB 0.552 64.121 63.200 0.615 0.000 1.078 73 S HN 0.625 nan 8.310 nan 0.000 0.477 74 Y N 2.651 123.095 120.300 0.241 0.000 2.352 74 Y HA 0.635 5.186 4.550 0.002 0.000 0.326 74 Y C 0.040 175.710 175.900 -0.383 0.000 1.166 74 Y CA -0.658 57.344 58.100 -0.164 0.000 1.182 74 Y CB 1.435 39.579 38.460 -0.527 0.000 1.216 74 Y HN 0.640 nan 8.280 nan 0.000 0.474 75 L N 4.239 125.109 121.223 -0.588 0.000 2.318 75 L HA 0.464 4.806 4.340 0.002 0.000 0.277 75 L C -1.636 174.666 176.870 -0.947 0.000 1.008 75 L CA -0.431 53.851 54.840 -0.930 0.000 0.846 75 L CB -0.096 41.037 42.059 -1.543 0.000 1.220 75 L HN 0.468 nan 8.230 nan 0.000 0.423 76 Y N 4.846 124.894 120.300 -0.420 0.000 2.307 76 Y HA 0.536 5.088 4.550 0.002 0.000 0.324 76 Y C 0.213 175.929 175.900 -0.305 0.000 1.238 76 Y CA -0.343 57.560 58.100 -0.330 0.000 1.280 76 Y CB 1.130 39.476 38.460 -0.189 0.000 1.248 76 Y HN 0.341 nan 8.280 nan 0.000 0.508 77 I N 3.047 123.582 120.570 -0.059 0.000 2.447 77 I HA 0.230 4.401 4.170 0.002 0.000 0.287 77 I C 0.123 176.252 176.117 0.020 0.000 1.023 77 I CA -0.974 60.311 61.300 -0.025 0.000 1.083 77 I CB 1.673 39.660 38.000 -0.021 0.000 1.245 77 I HN 0.620 nan 8.210 nan 0.000 0.434 78 K N 3.485 123.894 120.400 0.014 0.000 2.916 78 K HA 0.211 4.532 4.320 0.002 0.000 0.320 78 K C 0.743 177.352 176.600 0.015 0.000 1.032 78 K CA -0.088 56.202 56.287 0.004 0.000 1.074 78 K CB 0.197 32.693 32.500 -0.007 0.000 1.192 78 K HN 0.784 nan 8.250 nan 0.000 0.468 79 G N 1.841 110.647 108.800 0.010 0.000 2.147 79 G HA2 -0.079 3.882 3.960 0.002 0.000 0.269 79 G HA3 -0.079 3.882 3.960 0.002 0.000 0.269 79 G C -0.089 174.826 174.900 0.025 0.000 0.912 79 G CA 0.303 45.412 45.100 0.015 0.000 1.057 79 G HN 0.444 nan 8.290 nan 0.000 0.364 80 S N 2.677 118.396 115.700 0.032 0.000 2.632 80 S HA 0.682 5.154 4.470 0.002 0.000 0.271 80 S C -0.238 174.386 174.600 0.039 0.000 1.260 80 S CA -0.863 57.362 58.200 0.042 0.000 1.010 80 S CB 2.300 65.531 63.200 0.053 0.000 0.965 80 S HN 0.617 nan 8.310 nan 0.000 0.534 81 Q N -0.008 119.820 119.800 0.047 0.000 2.451 81 Q HA 0.389 4.731 4.340 0.002 0.000 0.281 81 Q C -2.259 173.766 176.000 0.042 0.000 1.099 81 Q CA -2.248 53.578 55.803 0.039 0.000 0.806 81 Q CB 1.599 30.360 28.738 0.040 0.000 1.419 81 Q HN 0.289 nan 8.270 nan 0.000 0.427 82 P HA -0.206 nan 4.420 nan 0.000 0.216 82 P C 0.431 177.751 177.300 0.033 0.000 1.153 82 P CA 1.597 64.710 63.100 0.022 0.000 0.858 82 P CB 0.454 32.156 31.700 0.002 0.000 0.789 83 E N -0.466 119.757 120.200 0.037 0.000 2.209 83 E HA -0.161 4.191 4.350 0.002 0.000 0.196 83 E C 1.192 177.837 176.600 0.075 0.000 0.993 83 E CA 1.108 57.535 56.400 0.045 0.000 0.819 83 E CB -0.963 28.763 29.700 0.043 0.000 0.745 83 E HN 0.388 nan 8.360 nan 0.000 0.477 84 D N 0.367 120.827 120.400 0.101 0.000 2.336 84 D HA 0.034 4.676 4.640 0.002 0.000 0.229 84 D C -0.196 176.244 176.300 0.233 0.000 1.061 84 D CA 0.251 54.359 54.000 0.180 0.000 0.875 84 D CB 0.051 40.948 40.800 0.161 0.000 0.904 84 D HN -0.042 nan 8.370 nan 0.000 0.525 85 S N 0.399 116.177 115.700 0.130 0.000 2.549 85 S HA 0.529 5.001 4.470 0.002 0.000 0.279 85 S C 0.335 174.982 174.600 0.079 0.000 1.321 85 S CA -0.280 57.980 58.200 0.099 0.000 1.054 85 S CB 1.267 64.481 63.200 0.023 0.000 0.899 85 S HN 0.426 nan 8.310 nan 0.000 0.497 86 A N 2.632 125.498 122.820 0.076 0.000 2.485 86 A HA 0.457 4.779 4.320 0.002 0.000 0.299 86 A C -0.620 176.922 177.584 -0.070 0.000 0.947 86 A CA -1.019 50.967 52.037 -0.086 0.000 0.595 86 A CB -0.043 18.829 19.000 -0.213 0.000 1.397 86 A HN 0.541 nan 8.150 nan 0.000 0.462 87 T N 1.634 116.099 114.554 -0.149 0.000 2.794 87 T HA 0.540 4.891 4.350 0.002 0.000 0.296 87 T C -0.996 173.751 174.700 0.077 0.000 0.949 87 T CA 0.770 62.868 62.100 -0.004 0.000 1.101 87 T CB -0.197 68.613 68.868 -0.096 0.000 0.905 87 T HN 0.355 nan 8.240 nan 0.000 0.516 88 Y N 2.834 123.301 120.300 0.279 0.000 2.331 88 Y HA 0.516 5.067 4.550 0.002 0.000 0.338 88 Y C 0.253 176.496 175.900 0.572 0.000 0.976 88 Y CA -0.898 57.490 58.100 0.481 0.000 1.137 88 Y CB 0.739 39.549 38.460 0.583 0.000 1.172 88 Y HN 0.455 nan 8.280 nan 0.000 0.478 89 L N 2.601 124.240 121.223 0.693 0.000 2.331 89 L HA 0.695 5.037 4.340 0.002 0.000 0.268 89 L C -0.720 176.425 176.870 0.458 0.000 1.015 89 L CA -0.919 54.255 54.840 0.556 0.000 0.807 89 L CB 1.808 44.143 42.059 0.460 0.000 1.293 89 L HN 0.668 nan 8.230 nan 0.000 0.451 90 c N 1.694 120.422 118.600 0.213 0.000 2.607 90 c HA 0.844 5.416 4.570 0.002 0.000 0.350 90 c C -0.515 173.512 174.090 -0.104 0.000 1.101 90 c CA -0.409 55.786 56.329 -0.223 0.000 1.282 90 c CB 0.232 42.452 42.510 -0.482 0.000 1.825 90 c HN 0.846 nan 8.230 nan 0.000 0.460 91 A N 6.190 128.899 122.820 -0.185 0.000 2.365 91 A HA 0.955 5.277 4.320 0.002 0.000 0.318 91 A C -0.779 176.727 177.584 -0.130 0.000 1.091 91 A CA -0.566 51.279 52.037 -0.320 0.000 0.763 91 A CB 1.335 19.797 19.000 -0.897 0.000 1.248 91 A HN 0.939 nan 8.150 nan 0.000 0.442 92 R N 1.004 121.367 120.500 -0.228 0.000 2.854 92 R HA 0.329 4.671 4.340 0.002 0.000 0.271 92 R C -0.637 175.078 176.300 -0.975 0.000 0.994 92 R CA -0.727 55.080 56.100 -0.488 0.000 0.945 92 R CB 1.261 31.270 30.300 -0.485 0.000 1.194 92 R HN 1.023 nan 8.270 nan 0.000 0.476 93 N N 0.299 118.141 118.700 -1.430 0.000 2.444 93 N HA -0.016 4.726 4.740 0.002 0.000 0.255 93 N C 0.142 175.189 175.510 -0.772 0.000 1.255 93 N CA 0.248 52.420 53.050 -1.463 0.000 0.933 93 N CB 1.641 39.418 38.487 -1.185 0.000 1.143 93 N HN 0.756 nan 8.380 nan 0.000 0.453 94 T N -2.786 111.390 114.554 -0.630 0.000 3.336 94 T HA 0.224 4.576 4.350 0.002 0.000 0.273 94 T C 1.139 175.626 174.700 -0.354 0.000 0.932 94 T CA 0.549 62.359 62.100 -0.482 0.000 0.995 94 T CB -0.665 67.832 68.868 -0.617 0.000 1.213 94 T HN 0.481 nan 8.240 nan 0.000 0.502 95 G N 1.480 110.094 108.800 -0.311 0.000 3.107 95 G HA2 0.264 4.226 3.960 0.002 0.000 0.155 95 G HA3 0.264 4.226 3.960 0.002 0.000 0.155 95 G C 0.492 175.236 174.900 -0.259 0.000 1.875 95 G CA 0.538 45.507 45.100 -0.218 0.000 1.004 95 G HN 0.500 nan 8.290 nan 0.000 0.480 96 N N -0.946 117.627 118.700 -0.212 0.000 2.809 96 N HA -0.151 4.591 4.740 0.002 0.000 0.244 96 N C 0.370 175.845 175.510 -0.059 0.000 1.018 96 N CA 1.771 54.755 53.050 -0.110 0.000 0.917 96 N CB -0.710 37.724 38.487 -0.089 0.000 1.130 96 N HN 0.680 nan 8.380 nan 0.000 0.591 97 Q N -1.966 117.757 119.800 -0.129 0.000 2.553 97 Q HA 0.700 5.042 4.340 0.002 0.000 0.293 97 Q C -1.288 174.617 176.000 -0.159 0.000 1.038 97 Q CA -0.602 55.178 55.803 -0.039 0.000 0.777 97 Q CB 1.788 30.495 28.738 -0.053 0.000 1.487 97 Q HN 0.092 nan 8.270 nan 0.000 0.426 98 F N 0.472 120.360 119.950 -0.103 0.000 2.565 98 F HA 0.462 4.991 4.527 0.003 0.000 0.313 98 F C -1.194 174.594 175.800 -0.020 0.000 1.091 98 F CA -0.465 57.396 58.000 -0.230 0.000 0.915 98 F CB 1.545 40.252 39.000 -0.488 0.000 1.208 98 F HN 0.406 nan 8.300 nan 0.000 0.453 99 Y N 3.252 123.387 120.300 -0.275 0.000 2.345 99 Y HA 0.401 4.952 4.550 0.002 0.000 0.331 99 Y C -0.607 175.171 175.900 -0.203 0.000 0.959 99 Y CA -1.144 56.862 58.100 -0.157 0.000 1.204 99 Y CB 0.985 39.378 38.460 -0.111 0.000 1.135 99 Y HN 0.375 nan 8.280 nan 0.000 0.477 100 F N 1.747 121.709 119.950 0.018 0.000 2.459 100 F HA 0.354 4.882 4.527 0.003 0.000 0.346 100 F C 1.165 176.974 175.800 0.016 0.000 1.128 100 F CA -0.039 57.962 58.000 0.001 0.000 1.268 100 F CB 0.552 39.509 39.000 -0.072 0.000 1.161 100 F HN 0.441 nan 8.300 nan 0.000 0.583 101 G N -0.179 108.748 108.800 0.213 0.000 2.557 101 G HA2 0.288 4.249 3.960 0.002 0.000 0.292 101 G HA3 0.288 4.249 3.960 0.002 0.000 0.292 101 G C 0.951 175.957 174.900 0.175 0.000 1.237 101 G CA 0.083 45.283 45.100 0.166 0.000 0.978 101 G HN 0.761 nan 8.290 nan 0.000 0.498 102 T N -1.396 113.244 114.554 0.145 0.000 2.760 102 T HA 0.163 4.515 4.350 0.002 0.000 0.269 102 T C 1.312 176.109 174.700 0.162 0.000 1.047 102 T CA 2.006 64.183 62.100 0.130 0.000 1.139 102 T CB -0.983 67.950 68.868 0.107 0.000 0.855 102 T HN 2.519 nan 8.240 nan 0.000 0.471 103 G N -0.218 108.707 108.800 0.209 0.000 3.019 103 G HA2 0.008 3.970 3.960 0.002 0.000 0.686 103 G HA3 0.008 3.970 3.960 0.002 0.000 0.686 103 G C -0.317 174.711 174.900 0.213 0.000 1.056 103 G CA -0.072 45.184 45.100 0.261 0.000 0.774 103 G HN 0.898 nan 8.290 nan 0.000 0.583 104 T N 0.590 115.300 114.554 0.260 0.000 2.801 104 T HA 0.616 4.968 4.350 0.002 0.000 0.306 104 T C 0.681 175.410 174.700 0.049 0.000 1.020 104 T CA 0.641 62.818 62.100 0.128 0.000 0.948 104 T CB 0.744 69.676 68.868 0.107 0.000 0.962 104 T HN 1.735 nan 8.240 nan 0.000 0.465 105 S N 4.832 120.523 115.700 -0.016 0.000 2.528 105 S HA 0.553 5.024 4.470 0.002 0.000 0.277 105 S C -0.410 174.101 174.600 -0.148 0.000 1.297 105 S CA -0.741 57.420 58.200 -0.065 0.000 1.052 105 S CB 0.130 63.273 63.200 -0.095 0.000 0.917 105 S HN 0.758 nan 8.310 nan 0.000 0.492 106 L N 5.219 126.369 121.223 -0.122 0.000 2.381 106 L HA 0.668 5.010 4.340 0.002 0.000 0.274 106 L C -0.650 176.124 176.870 -0.159 0.000 0.988 106 L CA 0.049 54.776 54.840 -0.188 0.000 0.824 106 L CB 2.176 44.119 42.059 -0.193 0.000 1.263 106 L HN 0.668 nan 8.230 nan 0.000 0.410 107 T N 4.035 118.412 114.554 -0.294 0.000 2.823 107 T HA 0.634 4.986 4.350 0.002 0.000 0.279 107 T C -0.774 173.861 174.700 -0.108 0.000 0.998 107 T CA -0.489 61.468 62.100 -0.239 0.000 0.994 107 T CB 1.771 70.375 68.868 -0.440 0.000 0.960 107 T HN 0.351 nan 8.240 nan 0.000 0.448 108 V N 4.479 124.381 119.914 -0.020 0.000 2.304 108 V HA 0.365 4.487 4.120 0.002 0.000 0.278 108 V C -0.057 176.058 176.094 0.034 0.000 1.018 108 V CA -0.808 61.504 62.300 0.020 0.000 0.814 108 V CB 0.596 32.438 31.823 0.031 0.000 1.021 108 V HN 0.797 nan 8.190 nan 0.000 0.440 109 I N 7.320 127.922 120.570 0.054 0.000 2.379 109 I HA 0.269 4.440 4.170 0.002 0.000 0.290 109 I C -2.222 173.909 176.117 0.024 0.000 1.063 109 I CA -1.694 59.637 61.300 0.050 0.000 1.351 109 I CB 0.841 38.879 38.000 0.063 0.000 1.410 109 I HN 0.370 nan 8.210 nan 0.000 0.505 110 P HA 0.130 nan 4.420 nan 0.000 0.282 110 P C -1.043 176.257 177.300 -0.001 0.000 1.274 110 P CA -0.432 62.667 63.100 -0.002 0.000 0.770 110 P CB 0.306 31.992 31.700 -0.024 0.000 0.867 111 N N 3.560 122.262 118.700 0.003 0.000 2.347 111 N HA 0.405 5.146 4.740 0.002 0.000 0.253 111 N C -0.334 175.180 175.510 0.007 0.000 1.274 111 N CA -0.411 52.641 53.050 0.003 0.000 0.941 111 N CB 0.292 38.781 38.487 0.003 0.000 1.200 111 N HN 0.238 nan 8.380 nan 0.000 0.514 112 I N -1.627 118.950 120.570 0.012 0.000 2.689 112 I HA 0.230 4.402 4.170 0.002 0.000 0.299 112 I C 0.010 176.140 176.117 0.021 0.000 1.059 112 I CA -1.271 60.041 61.300 0.021 0.000 1.055 112 I CB 1.906 39.925 38.000 0.032 0.000 1.243 112 I HN 0.561 nan 8.210 nan 0.000 0.425 113 Q N 5.370 125.186 119.800 0.027 0.000 2.247 113 Q HA 0.012 4.354 4.340 0.002 0.000 0.288 113 Q C -0.353 175.662 176.000 0.024 0.000 1.079 113 Q CA 0.239 56.057 55.803 0.025 0.000 0.932 113 Q CB -0.008 28.749 28.738 0.032 0.000 1.133 113 Q HN 0.750 nan 8.270 nan 0.000 0.377 114 N N 4.674 123.383 118.700 0.015 0.000 2.767 114 N HA -0.187 4.554 4.740 0.002 0.000 0.304 114 N C -2.458 173.063 175.510 0.017 0.000 1.141 114 N CA -0.272 52.784 53.050 0.010 0.000 0.772 114 N CB -0.473 38.017 38.487 0.004 0.000 0.993 114 N HN 0.535 nan 8.380 nan 0.000 0.579 115 P HA -0.060 nan 4.420 nan 0.000 0.265 115 P C -0.224 177.093 177.300 0.030 0.000 1.187 115 P CA 0.524 63.642 63.100 0.030 0.000 0.766 115 P CB 0.498 32.210 31.700 0.020 0.000 0.820 116 D N 2.447 122.880 120.400 0.055 0.000 2.795 116 D HA 0.185 4.826 4.640 0.002 0.000 0.335 116 D C -2.170 174.176 176.300 0.077 0.000 1.262 116 D CA -2.214 51.818 54.000 0.053 0.000 0.885 116 D CB -0.192 40.653 40.800 0.075 0.000 1.047 116 D HN 0.139 nan 8.370 nan 0.000 0.500 117 P HA 0.244 nan 4.420 nan 0.000 0.261 117 P C -0.868 176.391 177.300 -0.068 0.000 1.203 117 P CA 0.046 63.199 63.100 0.088 0.000 0.767 117 P CB 1.176 32.923 31.700 0.079 0.000 0.785 118 A N 3.464 126.156 122.820 -0.214 0.000 2.604 118 A HA 0.570 4.891 4.320 0.002 0.000 0.295 118 A C -1.364 175.639 177.584 -0.969 0.000 1.067 118 A CA -0.559 51.163 52.037 -0.523 0.000 0.683 118 A CB 1.473 20.338 19.000 -0.225 0.000 1.281 118 A HN 0.231 nan 8.150 nan 0.000 0.407 119 V N 2.025 121.284 119.914 -1.091 0.000 2.448 119 V HA 0.629 4.750 4.120 0.002 0.000 0.295 119 V C -1.161 174.545 176.094 -0.648 0.000 1.025 119 V CA -0.330 61.478 62.300 -0.820 0.000 0.859 119 V CB 0.838 32.384 31.823 -0.461 0.000 0.988 119 V HN 0.780 nan 8.190 nan 0.000 0.431 120 Y N 1.845 122.133 120.300 -0.020 0.000 2.602 120 Y HA 0.659 5.210 4.550 0.002 0.000 0.342 120 Y C 0.081 176.029 175.900 0.081 0.000 1.029 120 Y CA -0.932 57.185 58.100 0.030 0.000 1.080 120 Y CB 1.620 40.110 38.460 0.050 0.000 1.284 120 Y HN 0.532 nan 8.280 nan 0.000 0.485 121 Q N 1.487 121.433 119.800 0.244 0.000 2.353 121 Q HA 0.646 4.988 4.340 0.002 0.000 0.268 121 Q C -2.289 173.801 176.000 0.150 0.000 1.045 121 Q CA -0.940 54.973 55.803 0.183 0.000 0.811 121 Q CB 1.696 30.511 28.738 0.130 0.000 1.305 121 Q HN 0.702 nan 8.270 nan 0.000 0.447 122 L N 4.493 125.798 121.223 0.138 0.000 2.376 122 L HA 0.507 4.848 4.340 0.002 0.000 0.275 122 L C -0.309 176.607 176.870 0.077 0.000 0.987 122 L CA -0.585 54.310 54.840 0.093 0.000 0.828 122 L CB 1.480 43.589 42.059 0.083 0.000 1.249 122 L HN 0.604 nan 8.230 nan 0.000 0.409 123 R N 0.684 121.218 120.500 0.056 0.000 2.457 123 R HA 0.428 4.769 4.340 0.002 0.000 0.284 123 R C -0.238 176.078 176.300 0.027 0.000 1.024 123 R CA -0.525 55.602 56.100 0.047 0.000 1.025 123 R CB 1.308 31.633 30.300 0.042 0.000 1.063 123 R HN 0.587 nan 8.270 nan 0.000 0.493 124 D N 0.894 121.307 120.400 0.022 0.000 1.962 124 D HA 0.025 4.666 4.640 0.002 0.000 0.273 124 D C 0.231 176.532 176.300 0.002 0.000 1.105 124 D CA 0.528 54.531 54.000 0.005 0.000 0.975 124 D CB 0.383 41.184 40.800 0.003 0.000 1.186 124 D HN 0.540 nan 8.370 nan 0.000 0.468 125 S N -2.104 113.595 115.700 -0.002 0.000 2.653 125 S HA 0.105 4.576 4.470 0.002 0.000 0.259 125 S C 0.255 174.855 174.600 0.000 0.000 1.076 125 S CA -0.327 57.871 58.200 -0.003 0.000 1.051 125 S CB 0.585 63.780 63.200 -0.008 0.000 0.994 125 S HN 0.231 nan 8.310 nan 0.000 0.552 126 K N 3.391 123.792 120.400 0.001 0.000 2.307 126 K HA 0.492 4.813 4.320 0.002 0.000 0.240 126 K C 0.633 177.239 176.600 0.011 0.000 1.214 126 K CA -0.000 56.289 56.287 0.004 0.000 1.149 126 K CB -1.299 31.203 32.500 0.003 0.000 1.668 126 K HN 0.082 nan 8.250 nan 0.000 0.314 127 S N 0.508 116.214 115.700 0.011 0.000 4.157 127 S HA -0.277 4.195 4.470 0.002 0.000 0.538 127 S C -0.028 174.586 174.600 0.022 0.000 1.487 127 S CA 2.061 60.270 58.200 0.015 0.000 3.860 127 S CB -1.101 62.108 63.200 0.014 0.000 1.644 127 S HN 0.607 nan 8.310 nan 0.000 0.457 128 S N 2.718 118.434 115.700 0.026 0.000 2.528 128 S HA 0.631 5.102 4.470 0.002 0.000 0.303 128 S C -0.819 173.806 174.600 0.042 0.000 1.123 128 S CA -0.514 57.708 58.200 0.036 0.000 1.138 128 S CB 1.130 64.351 63.200 0.035 0.000 0.984 128 S HN 0.544 nan 8.310 nan 0.000 0.474 129 D N 0.872 121.301 120.400 0.048 0.000 2.803 129 D HA 0.343 4.984 4.640 0.002 0.000 0.218 129 D C 0.220 176.561 176.300 0.069 0.000 1.245 129 D CA -0.597 53.435 54.000 0.054 0.000 0.821 129 D CB 0.874 41.696 40.800 0.036 0.000 1.626 129 D HN 0.195 nan 8.370 nan 0.000 0.487 130 K N 0.248 120.703 120.400 0.093 0.000 3.536 130 K HA -0.254 4.067 4.320 0.002 0.000 0.286 130 K C 0.002 176.700 176.600 0.163 0.000 0.958 130 K CA 1.467 57.832 56.287 0.129 0.000 1.166 130 K CB -1.215 31.336 32.500 0.086 0.000 1.492 130 K HN 0.476 nan 8.250 nan 0.000 0.428 131 S N 0.873 116.649 115.700 0.128 0.000 3.449 131 S HA -0.157 4.315 4.470 0.002 0.000 0.195 131 S C 0.351 175.071 174.600 0.201 0.000 0.539 131 S CA 0.664 58.948 58.200 0.140 0.000 1.393 131 S CB -0.923 62.360 63.200 0.139 0.000 1.019 131 S HN 0.289 nan 8.310 nan 0.000 0.333 132 V N 1.663 121.679 119.914 0.169 0.000 2.843 132 V HA -0.136 3.986 4.120 0.002 0.000 0.305 132 V C 1.230 177.492 176.094 0.280 0.000 1.120 132 V CA -0.012 62.424 62.300 0.227 0.000 1.254 132 V CB 0.322 32.203 31.823 0.096 0.000 0.901 132 V HN 0.867 nan 8.190 nan 0.000 0.503 133 c N 5.772 124.602 118.600 0.384 0.000 2.398 133 c HA 0.773 5.345 4.570 0.002 0.000 0.364 133 c C -0.078 174.270 174.090 0.430 0.000 1.219 133 c CA -0.493 56.085 56.329 0.414 0.000 2.312 133 c CB 0.789 43.605 42.510 0.509 0.000 2.428 133 c HN 0.786 nan 8.230 nan 0.000 0.564 134 L N 3.585 125.039 121.223 0.384 0.000 2.464 134 L HA 0.579 4.920 4.340 0.002 0.000 0.266 134 L C -1.333 175.674 176.870 0.229 0.000 0.965 134 L CA -0.117 54.923 54.840 0.333 0.000 0.833 134 L CB 1.526 43.767 42.059 0.303 0.000 1.296 134 L HN 0.615 nan 8.230 nan 0.000 0.405 135 F N 3.924 123.860 119.950 -0.025 0.000 2.434 135 F HA 0.475 5.004 4.527 0.003 0.000 0.367 135 F C 0.239 176.048 175.800 0.015 0.000 1.093 135 F CA -0.684 57.205 58.000 -0.184 0.000 1.085 135 F CB 1.054 39.654 39.000 -0.667 0.000 1.322 135 F HN 0.559 nan 8.300 nan 0.000 0.452 136 T N 0.640 115.426 114.554 0.386 0.000 2.913 136 T HA 0.265 4.616 4.350 0.002 0.000 0.297 136 T C -0.060 174.880 174.700 0.399 0.000 1.029 136 T CA -0.342 61.985 62.100 0.378 0.000 1.104 136 T CB 0.807 69.904 68.868 0.380 0.000 0.964 136 T HN 0.533 nan 8.240 nan 0.000 0.532 137 D N -0.355 120.223 120.400 0.297 0.000 2.708 137 D HA -0.185 4.457 4.640 0.002 0.000 0.236 137 D C -0.628 175.813 176.300 0.234 0.000 1.146 137 D CA 0.601 54.732 54.000 0.219 0.000 0.662 137 D CB -2.080 38.819 40.800 0.165 0.000 1.059 137 D HN 0.629 nan 8.370 nan 0.000 0.428 138 F N 1.518 121.477 119.950 0.015 0.000 2.538 138 F HA 0.158 4.687 4.527 0.002 0.000 0.382 138 F C 0.762 176.418 175.800 -0.241 0.000 1.069 138 F CA -0.445 57.332 58.000 -0.372 0.000 1.138 138 F CB 0.297 38.989 39.000 -0.514 0.000 1.068 138 F HN -0.177 nan 8.300 nan 0.000 0.556 139 D N 3.629 123.625 120.400 -0.674 0.000 2.383 139 D HA 0.028 4.670 4.640 0.002 0.000 0.252 139 D C -0.160 175.745 176.300 -0.658 0.000 1.166 139 D CA 0.342 54.049 54.000 -0.488 0.000 0.879 139 D CB 1.180 41.790 40.800 -0.316 0.000 1.164 139 D HN 0.393 nan 8.370 nan 0.000 0.462 140 S N 2.561 118.046 115.700 -0.358 0.000 3.681 140 S HA 0.105 4.576 4.470 0.002 0.000 0.203 140 S C 0.720 175.191 174.600 -0.216 0.000 1.408 140 S CA -0.279 57.750 58.200 -0.285 0.000 0.942 140 S CB -0.053 63.060 63.200 -0.145 0.000 1.437 140 S HN 0.348 nan 8.310 nan 0.000 0.482 141 Q N 0.655 120.312 119.800 -0.238 0.000 2.396 141 Q HA 0.066 4.407 4.340 0.002 0.000 0.220 141 Q C 1.722 177.640 176.000 -0.137 0.000 0.900 141 Q CA 0.930 56.640 55.803 -0.156 0.000 0.925 141 Q CB 0.473 29.130 28.738 -0.135 0.000 1.065 141 Q HN 0.777 nan 8.270 nan 0.000 0.535 142 T N -1.092 113.365 114.554 -0.161 0.000 3.440 142 T HA -0.020 4.331 4.350 0.002 0.000 0.209 142 T C 0.606 175.252 174.700 -0.091 0.000 0.906 142 T CA 0.088 62.133 62.100 -0.092 0.000 1.757 142 T CB -0.686 68.160 68.868 -0.037 0.000 1.568 142 T HN 0.340 nan 8.240 nan 0.000 0.454 143 N N 0.710 119.397 118.700 -0.021 0.000 2.686 143 N HA -0.183 4.559 4.740 0.002 0.000 0.261 143 N C 0.423 175.900 175.510 -0.056 0.000 1.001 143 N CA -0.100 52.954 53.050 0.007 0.000 0.764 143 N CB -0.472 37.971 38.487 -0.073 0.000 0.898 143 N HN 0.294 nan 8.380 nan 0.000 0.544 144 V N -0.171 119.741 119.914 -0.004 0.000 2.374 144 V HA -0.030 4.092 4.120 0.002 0.000 0.241 144 V C 1.648 177.753 176.094 0.017 0.000 1.034 144 V CA 2.156 64.452 62.300 -0.007 0.000 1.037 144 V CB 0.361 32.186 31.823 0.002 0.000 0.682 144 V HN 0.791 nan 8.190 nan 0.000 0.463 145 S N -2.760 112.959 115.700 0.031 0.000 5.433 145 S HA 0.127 4.598 4.470 0.002 0.000 0.146 145 S C 0.576 175.193 174.600 0.029 0.000 1.105 145 S CA -0.525 57.693 58.200 0.031 0.000 1.385 145 S CB 0.478 63.688 63.200 0.016 0.000 1.966 145 S HN 0.372 nan 8.310 nan 0.000 0.575 146 Q N 1.438 121.246 119.800 0.015 0.000 3.207 146 Q HA 0.806 5.147 4.340 0.002 0.000 0.224 146 Q C 0.358 176.373 176.000 0.025 0.000 1.062 146 Q CA -0.027 55.771 55.803 -0.009 0.000 0.789 146 Q CB 0.802 29.506 28.738 -0.056 0.000 2.631 146 Q HN 0.669 nan 8.270 nan 0.000 0.409 147 S N -0.550 115.142 115.700 -0.013 0.000 4.261 147 S HA 0.213 4.685 4.470 0.002 0.000 0.232 147 S C -0.852 173.734 174.600 -0.023 0.000 1.122 147 S CA -0.502 57.714 58.200 0.026 0.000 1.487 147 S CB -0.329 62.929 63.200 0.097 0.000 1.550 147 S HN 0.492 nan 8.310 nan 0.000 0.699 148 K N 2.128 122.510 120.400 -0.030 0.000 2.062 148 K HA 0.370 4.691 4.320 0.002 0.000 0.251 148 K C -1.391 175.163 176.600 -0.078 0.000 1.113 148 K CA 0.223 56.483 56.287 -0.045 0.000 1.096 148 K CB -0.954 31.520 32.500 -0.043 0.000 1.099 148 K HN 0.278 nan 8.250 nan 0.000 0.350 149 D N 1.410 121.756 120.400 -0.090 0.000 2.649 149 D HA 0.240 4.881 4.640 0.002 0.000 0.249 149 D C -0.229 175.993 176.300 -0.131 0.000 1.112 149 D CA -0.606 53.309 54.000 -0.143 0.000 0.850 149 D CB 2.130 42.832 40.800 -0.163 0.000 1.399 149 D HN 0.444 nan 8.370 nan 0.000 0.503 150 S N 1.222 116.817 115.700 -0.174 0.000 4.428 150 S HA -0.019 4.452 4.470 0.002 0.000 0.199 150 S C -0.777 173.688 174.600 -0.226 0.000 1.156 150 S CA -0.165 57.944 58.200 -0.151 0.000 1.134 150 S CB -0.205 62.936 63.200 -0.099 0.000 1.531 150 S HN 0.400 nan 8.310 nan 0.000 0.551 151 D N 2.148 122.393 120.400 -0.258 0.000 3.058 151 D HA 0.680 5.322 4.640 0.002 0.000 0.272 151 D C -0.257 175.635 176.300 -0.680 0.000 1.350 151 D CA -0.086 53.680 54.000 -0.390 0.000 0.863 151 D CB 0.811 41.480 40.800 -0.217 0.000 1.064 151 D HN 0.480 nan 8.370 nan 0.000 0.488 152 A N 0.514 122.842 122.820 -0.820 0.000 2.454 152 A HA 0.696 5.018 4.320 0.002 0.000 0.302 152 A C -1.625 175.252 177.584 -1.177 0.000 1.079 152 A CA -0.963 50.469 52.037 -1.009 0.000 0.731 152 A CB 1.293 20.036 19.000 -0.427 0.000 1.299 152 A HN 0.190 nan 8.150 nan 0.000 0.413 153 Y N 0.532 120.320 120.300 -0.854 0.000 2.376 153 Y HA 0.699 5.251 4.550 0.002 0.000 0.340 153 Y C -0.196 175.044 175.900 -1.101 0.000 0.965 153 Y CA -0.835 56.641 58.100 -1.040 0.000 1.078 153 Y CB 1.659 39.227 38.460 -1.487 0.000 1.193 153 Y HN 0.474 nan 8.280 nan 0.000 0.452 154 I N 2.771 123.065 120.570 -0.459 0.000 2.466 154 I HA 0.370 4.541 4.170 0.002 0.000 0.289 154 I C -0.460 175.666 176.117 0.015 0.000 1.026 154 I CA -0.680 60.505 61.300 -0.192 0.000 1.078 154 I CB 2.467 40.383 38.000 -0.139 0.000 1.249 154 I HN 0.769 nan 8.210 nan 0.000 0.429 155 T N -0.188 114.496 114.554 0.218 0.000 3.584 155 T HA 0.151 4.503 4.350 0.002 0.000 0.259 155 T C -0.247 174.557 174.700 0.174 0.000 1.009 155 T CA -0.811 61.425 62.100 0.228 0.000 1.103 155 T CB -0.506 68.573 68.868 0.352 0.000 1.099 155 T HN 0.622 nan 8.240 nan 0.000 0.539 156 D N 1.276 121.744 120.400 0.112 0.000 2.383 156 D HA 0.307 4.948 4.640 0.002 0.000 0.252 156 D C -0.399 175.951 176.300 0.083 0.000 1.166 156 D CA -0.232 53.803 54.000 0.060 0.000 0.879 156 D CB 1.207 41.953 40.800 -0.090 0.000 1.164 156 D HN 0.386 nan 8.370 nan 0.000 0.462 157 K N 1.396 121.849 120.400 0.088 0.000 2.562 157 K HA 0.282 4.604 4.320 0.002 0.000 0.267 157 K C -1.152 175.494 176.600 0.078 0.000 0.938 157 K CA -0.729 55.611 56.287 0.088 0.000 0.840 157 K CB 2.322 34.866 32.500 0.074 0.000 1.390 157 K HN 0.305 nan 8.250 nan 0.000 0.428 158 T N 1.935 116.533 114.554 0.073 0.000 2.743 158 T HA 0.467 4.819 4.350 0.002 0.000 0.293 158 T C -0.088 174.618 174.700 0.009 0.000 0.945 158 T CA -0.573 61.555 62.100 0.047 0.000 1.030 158 T CB 0.496 69.400 68.868 0.060 0.000 0.912 158 T HN 0.278 nan 8.240 nan 0.000 0.483 159 V N 3.119 123.014 119.914 -0.031 0.000 3.119 159 V HA 0.694 4.815 4.120 0.002 0.000 0.309 159 V C 0.217 176.215 176.094 -0.161 0.000 1.304 159 V CA -1.109 61.154 62.300 -0.063 0.000 1.057 159 V CB 1.144 32.948 31.823 -0.031 0.000 1.150 159 V HN 0.824 nan 8.190 nan 0.000 0.474 160 L N -2.384 118.727 121.223 -0.186 0.000 2.910 160 L HA 0.781 5.123 4.340 0.002 0.000 0.222 160 L C 0.049 176.718 176.870 -0.336 0.000 1.846 160 L CA -0.607 54.084 54.840 -0.249 0.000 2.581 160 L CB -0.051 41.946 42.059 -0.103 0.000 2.436 160 L HN 0.411 nan 8.230 nan 0.000 0.659 161 D N 0.164 120.518 120.400 -0.077 0.000 2.314 161 D HA 0.273 4.914 4.640 0.002 0.000 0.252 161 D C 0.401 176.913 176.300 0.353 0.000 1.295 161 D CA 0.256 54.312 54.000 0.093 0.000 0.995 161 D CB 0.500 41.345 40.800 0.076 0.000 1.125 161 D HN 0.382 nan 8.370 nan 0.000 0.537 162 M N -0.258 119.529 119.600 0.312 0.000 2.307 162 M HA 0.333 4.815 4.480 0.002 0.000 0.212 162 M C 0.622 177.039 176.300 0.195 0.000 1.447 162 M CA 0.149 55.558 55.300 0.181 0.000 1.872 162 M CB 0.206 32.871 32.600 0.108 0.000 1.106 162 M HN 0.010 nan 8.290 nan 0.000 0.903 163 R N -0.815 119.759 120.500 0.123 0.000 2.548 163 R HA 0.601 4.942 4.340 0.002 0.000 0.280 163 R C -1.219 175.117 176.300 0.061 0.000 1.061 163 R CA 0.056 56.216 56.100 0.099 0.000 0.915 163 R CB 1.835 32.179 30.300 0.073 0.000 1.210 163 R HN 0.754 nan 8.270 nan 0.000 0.442 164 S N 2.075 117.807 115.700 0.052 0.000 4.026 164 S HA 0.136 4.607 4.470 0.002 0.000 0.198 164 S C -0.116 174.498 174.600 0.023 0.000 1.069 164 S CA -0.231 57.984 58.200 0.025 0.000 1.200 164 S CB 0.378 63.580 63.200 0.004 0.000 1.385 164 S HN 0.574 nan 8.310 nan 0.000 0.449 165 M N 2.695 122.311 119.600 0.028 0.000 2.876 165 M HA 0.374 4.856 4.480 0.002 0.000 0.367 165 M C -0.953 175.386 176.300 0.066 0.000 1.242 165 M CA 0.116 55.435 55.300 0.031 0.000 0.889 165 M CB -0.464 32.142 32.600 0.010 0.000 1.353 165 M HN 0.339 nan 8.290 nan 0.000 0.511 166 D N 1.689 122.142 120.400 0.089 0.000 10.484 166 D HA -0.219 4.422 4.640 0.002 0.000 0.318 166 D C -1.666 174.780 176.300 0.243 0.000 3.002 166 D CA 0.844 54.919 54.000 0.126 0.000 2.679 166 D CB 0.038 40.892 40.800 0.090 0.000 1.149 166 D HN 0.289 nan 8.370 nan 0.000 0.891 167 F N 3.389 123.354 119.950 0.025 0.000 2.839 167 F HA 0.421 4.950 4.527 0.003 0.000 0.344 167 F C -1.235 174.585 175.800 0.034 0.000 1.242 167 F CA -0.517 57.501 58.000 0.030 0.000 1.091 167 F CB 1.137 40.153 39.000 0.027 0.000 1.374 167 F HN 0.275 nan 8.300 nan 0.000 0.553 168 K N 4.009 124.163 120.400 -0.409 0.000 2.705 168 K HA 0.255 4.577 4.320 0.002 0.000 0.238 168 K C -0.565 175.756 176.600 -0.465 0.000 0.996 168 K CA -0.709 55.315 56.287 -0.437 0.000 1.007 168 K CB 1.839 34.242 32.500 -0.162 0.000 1.206 168 K HN 0.391 nan 8.250 nan 0.000 0.488 169 S N 3.489 118.768 115.700 -0.701 0.000 3.024 169 S HA 0.010 4.481 4.470 0.002 0.000 0.316 169 S C 0.042 174.583 174.600 -0.099 0.000 1.197 169 S CA -0.573 57.399 58.200 -0.380 0.000 1.097 169 S CB -0.542 62.471 63.200 -0.311 0.000 1.471 169 S HN 0.595 nan 8.310 nan 0.000 0.543 170 N N 3.096 121.786 118.700 -0.016 0.000 3.012 170 N HA 0.191 4.932 4.740 0.002 0.000 0.270 170 N C -0.223 175.367 175.510 0.134 0.000 1.469 170 N CA -0.590 52.496 53.050 0.060 0.000 0.928 170 N CB 0.670 39.190 38.487 0.055 0.000 1.219 170 N HN 0.472 nan 8.380 nan 0.000 0.492 171 S N 0.321 116.107 115.700 0.144 0.000 2.647 171 S HA 0.933 5.405 4.470 0.002 0.000 0.284 171 S C 0.027 174.679 174.600 0.085 0.000 1.134 171 S CA -0.677 57.631 58.200 0.180 0.000 1.027 171 S CB 1.195 64.515 63.200 0.200 0.000 1.180 171 S HN 0.706 nan 8.310 nan 0.000 0.521 172 A N -0.886 121.945 122.820 0.018 0.000 2.587 172 A HA 0.824 5.145 4.320 0.002 0.000 0.293 172 A C -1.217 176.472 177.584 0.174 0.000 1.087 172 A CA -0.656 51.305 52.037 -0.128 0.000 0.692 172 A CB 1.591 20.044 19.000 -0.911 0.000 1.291 172 A HN 1.717 nan 8.150 nan 0.000 0.407 173 V N -0.036 120.069 119.914 0.318 0.000 2.817 173 V HA 0.834 4.956 4.120 0.002 0.000 0.303 173 V C -0.787 175.615 176.094 0.514 0.000 1.151 173 V CA 0.401 62.979 62.300 0.463 0.000 0.929 173 V CB 1.558 33.581 31.823 0.333 0.000 1.030 173 V HN 2.336 nan 8.190 nan 0.000 0.427 174 A N 5.811 128.937 122.820 0.510 0.000 2.498 174 A HA 1.089 5.410 4.320 0.002 0.000 0.298 174 A C -1.291 176.612 177.584 0.530 0.000 1.075 174 A CA -0.194 52.010 52.037 0.278 0.000 0.714 174 A CB 1.592 20.436 19.000 -0.260 0.000 1.299 174 A HN 2.101 nan 8.150 nan 0.000 0.407 175 W N -0.104 121.174 121.300 -0.036 0.000 2.923 175 W HA 0.828 5.489 4.660 0.003 0.000 0.373 175 W C -0.488 175.689 176.519 -0.569 0.000 1.205 175 W CA -0.226 57.009 57.345 -0.183 0.000 1.180 175 W CB 0.680 30.138 29.460 -0.004 0.000 1.477 175 W HN 1.010 nan 8.180 nan 0.000 0.581 176 S N -1.002 114.454 115.700 -0.406 0.000 2.800 176 S HA 0.324 4.795 4.470 0.002 0.000 0.293 176 S C -0.732 173.869 174.600 0.003 0.000 1.209 176 S CA -0.536 57.361 58.200 -0.506 0.000 0.884 176 S CB 0.820 63.329 63.200 -1.152 0.000 1.244 176 S HN 0.522 nan 8.310 nan 0.000 0.540 177 N N 0.461 119.150 118.700 -0.018 0.000 2.203 177 N HA 0.340 5.081 4.740 0.002 0.000 0.207 177 N C 0.568 176.099 175.510 0.036 0.000 1.130 177 N CA 0.100 53.189 53.050 0.066 0.000 0.861 177 N CB 0.384 38.921 38.487 0.083 0.000 1.005 177 N HN 0.358 nan 8.380 nan 0.000 0.507 178 K N -0.944 119.469 120.400 0.021 0.000 2.266 178 K HA 0.200 4.522 4.320 0.002 0.000 0.209 178 K C 0.690 177.340 176.600 0.082 0.000 1.065 178 K CA 0.584 56.905 56.287 0.055 0.000 0.946 178 K CB 0.243 32.789 32.500 0.076 0.000 1.069 178 K HN -0.038 nan 8.250 nan 0.000 0.472 179 S N 0.398 116.173 115.700 0.126 0.000 2.261 179 S HA -0.154 4.317 4.470 0.002 0.000 0.247 179 S C 0.454 175.132 174.600 0.131 0.000 1.195 179 S CA 1.574 59.856 58.200 0.136 0.000 1.464 179 S CB -1.595 61.659 63.200 0.089 0.000 1.835 179 S HN 0.466 nan 8.310 nan 0.000 0.598 180 D N 0.563 121.034 120.400 0.118 0.000 2.355 180 D HA 0.083 4.724 4.640 0.002 0.000 0.218 180 D C 1.385 177.762 176.300 0.129 0.000 1.004 180 D CA 0.475 54.529 54.000 0.091 0.000 0.880 180 D CB -0.324 40.513 40.800 0.061 0.000 0.911 180 D HN 0.499 nan 8.370 nan 0.000 0.528 181 F N 2.455 122.400 119.950 -0.009 0.000 2.052 181 F HA -0.198 4.330 4.527 0.002 0.000 0.297 181 F C 0.791 176.572 175.800 -0.032 0.000 1.166 181 F CA 1.912 59.896 58.000 -0.026 0.000 1.218 181 F CB -0.476 38.519 39.000 -0.008 0.000 0.943 181 F HN 0.126 nan 8.300 nan 0.000 0.521 182 A N -1.538 121.173 122.820 -0.182 0.000 2.432 182 A HA 0.034 4.355 4.320 0.002 0.000 0.684 182 A C 0.253 177.578 177.584 -0.431 0.000 0.151 182 A CA -0.417 51.461 52.037 -0.266 0.000 0.058 182 A CB -2.021 16.846 19.000 -0.222 0.000 3.959 182 A HN 0.610 nan 8.150 nan 0.000 0.546 183 c N 1.485 119.957 118.600 -0.212 0.000 2.776 183 c HA 0.631 5.203 4.570 0.002 0.000 0.300 183 c C 2.197 176.190 174.090 -0.162 0.000 1.462 183 c CA 1.062 57.312 56.329 -0.132 0.000 2.246 183 c CB 0.300 42.829 42.510 0.031 0.000 2.203 183 c HN 2.685 nan 8.230 nan 0.000 0.701 184 A N 1.251 124.023 122.820 -0.080 0.000 2.704 184 A HA -0.255 4.067 4.320 0.002 0.000 0.299 184 A C 0.668 178.047 177.584 -0.342 0.000 1.507 184 A CA 1.688 53.564 52.037 -0.269 0.000 0.776 184 A CB -1.901 16.808 19.000 -0.486 0.000 1.027 184 A HN 1.033 nan 8.150 nan 0.000 0.475 185 N N -3.612 114.994 118.700 -0.156 0.000 2.034 185 N HA 0.080 4.822 4.740 0.002 0.000 0.286 185 N C 0.989 176.387 175.510 -0.186 0.000 1.316 185 N CA 0.597 53.536 53.050 -0.184 0.000 0.854 185 N CB -0.594 37.738 38.487 -0.259 0.000 1.582 185 N HN 0.887 nan 8.380 nan 0.000 0.719 186 A N 0.087 122.780 122.820 -0.210 0.000 2.238 186 A HA 0.269 4.590 4.320 0.002 0.000 0.208 186 A C 0.008 177.354 177.584 -0.397 0.000 1.177 186 A CA 0.610 52.406 52.037 -0.402 0.000 0.804 186 A CB -0.441 18.261 19.000 -0.496 0.000 0.823 186 A HN 0.246 nan 8.150 nan 0.000 0.482 187 F N 0.077 120.065 119.950 0.064 0.000 2.627 187 F HA 0.289 4.817 4.527 0.002 0.000 0.329 187 F C 1.065 176.946 175.800 0.134 0.000 1.378 187 F CA -0.720 57.371 58.000 0.152 0.000 1.134 187 F CB -0.186 39.010 39.000 0.326 0.000 1.229 187 F HN 0.186 nan 8.300 nan 0.000 0.537 188 N N 0.340 119.126 118.700 0.142 0.000 2.124 188 N HA -0.173 4.569 4.740 0.002 0.000 0.188 188 N C 1.695 177.268 175.510 0.106 0.000 1.045 188 N CA 0.584 53.696 53.050 0.103 0.000 0.846 188 N CB -0.097 38.406 38.487 0.027 0.000 1.020 188 N HN 0.199 nan 8.380 nan 0.000 0.432 189 N N 1.547 120.292 118.700 0.074 0.000 2.588 189 N HA -0.079 4.662 4.740 0.002 0.000 0.190 189 N C -0.291 175.275 175.510 0.093 0.000 1.094 189 N CA 0.381 53.468 53.050 0.062 0.000 0.921 189 N CB -0.102 38.405 38.487 0.033 0.000 0.959 189 N HN 0.227 nan 8.380 nan 0.000 0.448 190 S N -0.455 115.341 115.700 0.160 0.000 2.632 190 S HA 0.365 4.836 4.470 0.002 0.000 0.271 190 S C 0.092 174.770 174.600 0.129 0.000 1.260 190 S CA -0.882 57.426 58.200 0.180 0.000 1.010 190 S CB 1.851 65.268 63.200 0.361 0.000 0.965 190 S HN 0.088 nan 8.310 nan 0.000 0.534 191 I N 2.543 123.144 120.570 0.052 0.000 2.523 191 I HA 0.357 4.528 4.170 0.002 0.000 0.281 191 I C -0.089 176.017 176.117 -0.018 0.000 1.126 191 I CA -1.371 59.945 61.300 0.027 0.000 1.187 191 I CB -0.262 37.738 38.000 0.000 0.000 1.478 191 I HN 0.763 nan 8.210 nan 0.000 0.522 192 I N 5.580 126.186 120.570 0.059 0.000 3.060 192 I HA 0.467 4.638 4.170 0.002 0.000 0.285 192 I C -1.755 174.394 176.117 0.053 0.000 1.190 192 I CA -1.283 60.054 61.300 0.062 0.000 1.363 192 I CB 0.030 38.249 38.000 0.365 0.000 1.396 192 I HN 0.264 nan 8.210 nan 0.000 0.607 193 P HA 0.076 nan 4.420 nan 0.000 0.291 193 P C -0.092 177.223 177.300 0.024 0.000 1.287 193 P CA 0.195 63.303 63.100 0.014 0.000 0.767 193 P CB 0.599 32.302 31.700 0.006 0.000 1.290 194 E N -0.913 119.290 120.200 0.006 0.000 2.201 194 E HA -0.056 4.296 4.350 0.002 0.000 0.193 194 E C 1.056 177.647 176.600 -0.016 0.000 0.957 194 E CA 0.758 57.161 56.400 0.006 0.000 0.858 194 E CB -0.353 29.350 29.700 0.006 0.000 0.816 194 E HN 0.306 nan 8.360 nan 0.000 0.475 195 D N 0.650 121.034 120.400 -0.026 0.000 2.352 195 D HA -0.028 4.614 4.640 0.002 0.000 0.232 195 D C -0.133 176.114 176.300 -0.089 0.000 1.055 195 D CA 0.314 54.290 54.000 -0.040 0.000 0.891 195 D CB -0.398 40.384 40.800 -0.030 0.000 0.897 195 D HN 0.067 nan 8.370 nan 0.000 0.529 196 T N 1.321 115.786 114.554 -0.148 0.000 2.946 196 T HA -0.010 4.342 4.350 0.002 0.000 0.312 196 T C -0.048 174.323 174.700 -0.548 0.000 1.066 196 T CA -0.063 61.828 62.100 -0.347 0.000 1.138 196 T CB 0.450 69.072 68.868 -0.410 0.000 1.014 196 T HN 0.029 nan 8.240 nan 0.000 0.544 197 F N 4.070 123.543 119.950 -0.794 0.000 2.427 197 F HA 0.601 5.130 4.527 0.002 0.000 0.348 197 F C -1.727 173.641 175.800 -0.719 0.000 1.125 197 F CA -2.112 55.512 58.000 -0.627 0.000 0.989 197 F CB 0.453 39.247 39.000 -0.343 0.000 1.165 197 F HN 0.355 nan 8.300 nan 0.000 0.442 198 F N 7.584 127.071 119.950 -0.773 0.000 2.426 198 F HA 0.463 4.992 4.527 0.002 0.000 0.348 198 F C -1.592 173.714 175.800 -0.823 0.000 1.124 198 F CA -2.189 55.369 58.000 -0.737 0.000 1.008 198 F CB 1.035 39.820 39.000 -0.359 0.000 1.139 198 F HN 0.362 nan 8.300 nan 0.000 0.452 199 P HA 0.139 nan 4.420 nan 0.000 0.234 199 P C -0.232 177.016 177.300 -0.087 0.000 1.175 199 P CA 0.406 63.333 63.100 -0.289 0.000 0.801 199 P CB 0.557 32.174 31.700 -0.139 0.000 0.891 200 S N 0.000 115.654 115.700 -0.077 0.000 2.498 200 S HA 0.000 4.471 4.470 0.002 0.000 0.327 200 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 200 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 200 S HN 0.000 nan 8.310 nan 0.000 0.517