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 3nzw_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.404 175.510 -0.176 0.000 1.280 2 N CA 0.000 52.737 53.050 -0.521 0.000 0.885 2 N CB 0.000 38.245 38.487 -0.403 0.000 1.341 5 R N 1.164 121.381 120.500 -0.471 0.000 2.327 5 R HA -0.396 3.944 4.340 0.000 0.000 0.239 5 R C 1.592 177.671 176.300 -0.368 0.000 1.085 5 R CA 2.998 58.657 56.100 -0.735 0.000 0.890 5 R CB -1.282 28.579 30.300 -0.732 0.000 0.983 5 R HN 0.646 nan 8.270 nan 0.000 0.419 6 N N -0.060 118.530 118.700 -0.183 0.000 2.242 6 N HA -0.192 4.548 4.740 0.000 0.000 0.191 6 N C 0.980 176.403 175.510 -0.146 0.000 1.005 6 N CA 2.249 55.231 53.050 -0.114 0.000 0.877 6 N CB -0.256 38.196 38.487 -0.059 0.000 0.983 6 N HN 0.457 nan 8.380 nan 0.000 0.439 7 N N -2.097 116.467 118.700 -0.228 0.000 2.412 7 N HA 0.022 4.762 4.740 0.000 0.000 0.184 7 N C -0.121 174.986 175.510 -0.671 0.000 1.101 7 N CA 0.268 53.044 53.050 -0.457 0.000 0.881 7 N CB 0.245 38.358 38.487 -0.624 0.000 0.969 7 N HN 0.367 nan 8.380 nan 0.000 0.459 8 Y N -1.005 119.213 120.300 -0.136 0.000 2.675 8 Y HA 0.172 4.722 4.550 0.000 0.000 0.248 8 Y C 0.170 176.080 175.900 0.016 0.000 1.161 8 Y CA -0.517 57.551 58.100 -0.053 0.000 1.203 8 Y CB 0.429 38.863 38.460 -0.043 0.000 1.262 8 Y HN 0.048 nan 8.280 nan 0.000 0.544 9 D N -1.369 119.061 120.400 0.050 0.000 2.501 9 D HA 0.153 4.793 4.640 0.000 0.000 0.226 9 D C 1.635 177.959 176.300 0.040 0.000 1.198 9 D CA 0.165 54.190 54.000 0.041 0.000 0.830 9 D CB -0.061 40.720 40.800 -0.032 0.000 1.014 9 D HN 0.254 nan 8.370 nan 0.000 0.496 10 G N 0.445 109.258 108.800 0.022 0.000 2.448 10 G HA2 0.064 4.024 3.960 0.000 0.000 0.218 10 G HA3 0.064 4.024 3.960 0.000 0.000 0.218 10 G C 0.020 174.939 174.900 0.033 0.000 1.135 10 G CA 0.778 45.893 45.100 0.024 0.000 0.784 10 G HN 0.529 nan 8.290 nan 0.000 0.543 11 D N -3.789 116.627 120.400 0.027 0.000 2.639 11 D HA 0.307 4.947 4.640 0.000 0.000 0.271 11 D C 0.298 176.588 176.300 -0.017 0.000 1.254 11 D CA -0.515 53.498 54.000 0.020 0.000 0.810 11 D CB 0.308 41.165 40.800 0.094 0.000 1.351 11 D HN -0.176 nan 8.370 nan 0.000 0.427 12 T N -0.688 113.841 114.554 -0.041 0.000 3.160 12 T HA 0.002 4.352 4.350 0.000 0.000 0.257 12 T C 1.243 175.869 174.700 -0.123 0.000 1.147 12 T CA 0.240 62.285 62.100 -0.092 0.000 1.064 12 T CB -0.007 68.806 68.868 -0.091 0.000 0.949 12 T HN 0.286 nan 8.240 nan 0.000 0.526 13 V N 2.221 122.100 119.914 -0.059 0.000 3.331 13 V HA 0.232 4.352 4.120 0.000 0.000 0.332 13 V C -0.163 175.861 176.094 -0.117 0.000 1.341 13 V CA 0.402 62.652 62.300 -0.083 0.000 1.218 13 V CB -0.662 31.175 31.823 0.023 0.000 1.152 13 V HN 0.359 nan 8.190 nan 0.000 0.445 14 T N 0.937 115.411 114.554 -0.134 0.000 2.841 14 T HA 0.491 4.841 4.350 0.000 0.000 0.285 14 T C -0.864 173.786 174.700 -0.084 0.000 0.991 14 T CA -0.194 61.874 62.100 -0.053 0.000 0.966 14 T CB 1.275 70.180 68.868 0.061 0.000 0.962 14 T HN 0.047 nan 8.240 nan 0.000 0.438 15 F N 2.777 122.749 119.950 0.035 0.000 2.384 15 F HA 0.492 5.019 4.527 0.000 0.000 0.338 15 F C 1.381 177.151 175.800 -0.050 0.000 1.103 15 F CA -0.710 57.272 58.000 -0.029 0.000 1.157 15 F CB 1.146 40.121 39.000 -0.041 0.000 1.167 15 F HN 0.585 nan 8.300 nan 0.000 0.529 16 S N 2.527 118.272 115.700 0.076 0.000 2.669 16 S HA 0.379 4.849 4.470 0.000 0.000 0.270 16 S C -2.126 172.304 174.600 -0.283 0.000 1.225 16 S CA -1.236 56.782 58.200 -0.303 0.000 0.991 16 S CB 1.165 64.277 63.200 -0.147 0.000 0.987 16 S HN 0.380 nan 8.310 nan 0.000 0.552 17 P HA 0.016 nan 4.420 nan 0.000 0.240 17 P C 0.615 177.904 177.300 -0.019 0.000 1.186 17 P CA 0.695 63.716 63.100 -0.131 0.000 0.755 17 P CB -0.399 31.298 31.700 -0.006 0.000 0.870 18 I N -4.940 115.635 120.570 0.008 0.000 4.488 18 I HA -0.267 3.903 4.170 0.000 0.000 0.054 18 I C 1.538 177.657 176.117 0.003 0.000 0.609 18 I CA 1.390 62.690 61.300 0.001 0.000 1.027 18 I CB -2.616 35.383 38.000 -0.000 0.000 0.922 18 I HN 0.266 nan 8.210 nan 0.000 0.162 19 G N 3.542 112.284 108.800 -0.096 0.000 2.380 19 G HA2 -0.352 3.608 3.960 0.000 0.000 0.298 19 G HA3 -0.352 3.608 3.960 0.000 0.000 0.298 19 G C 0.462 175.362 174.900 0.000 0.000 0.989 19 G CA 1.412 46.406 45.100 -0.177 0.000 0.836 19 G HN 0.687 nan 8.290 nan 0.000 0.511 20 R N -1.307 119.171 120.500 -0.036 0.000 2.643 20 R HA 0.731 5.071 4.340 0.000 0.000 0.272 20 R C 0.045 176.189 176.300 -0.260 0.000 0.995 20 R CA -0.881 55.083 56.100 -0.225 0.000 1.032 20 R CB 1.154 31.103 30.300 -0.585 0.000 1.126 20 R HN 0.149 nan 8.270 nan 0.000 0.505 21 L N 2.896 123.907 121.223 -0.353 0.000 2.384 21 L HA 0.290 4.630 4.340 0.000 0.000 0.261 21 L C 0.119 176.744 176.870 -0.407 0.000 1.024 21 L CA -0.336 54.310 54.840 -0.323 0.000 0.899 21 L CB 0.713 42.626 42.059 -0.244 0.000 1.243 21 L HN 0.651 nan 8.230 nan 0.000 0.449 22 F N 0.119 119.905 119.950 -0.273 0.000 2.161 22 F HA -0.187 4.340 4.527 0.000 0.000 0.300 22 F C 2.465 177.769 175.800 -0.826 0.000 1.089 22 F CA 1.153 58.814 58.000 -0.565 0.000 1.282 22 F CB -0.111 38.513 39.000 -0.627 0.000 1.010 22 F HN 0.541 nan 8.300 nan 0.000 0.485 23 Q N 0.094 119.687 119.800 -0.344 0.000 2.124 23 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 23 Q C 2.606 178.533 176.000 -0.122 0.000 0.977 23 Q CA 1.249 56.919 55.803 -0.223 0.000 0.850 23 Q CB -0.734 27.942 28.738 -0.102 0.000 0.901 23 Q HN 0.317 nan 8.270 nan 0.000 0.429 24 V N 1.020 120.852 119.914 -0.137 0.000 2.358 24 V HA -0.222 3.898 4.120 0.000 0.000 0.246 24 V C 2.076 178.145 176.094 -0.042 0.000 1.047 24 V CA 1.727 63.979 62.300 -0.080 0.000 1.035 24 V CB -0.452 31.311 31.823 -0.101 0.000 0.658 24 V HN 0.366 nan 8.190 nan 0.000 0.452 25 E N -0.736 119.417 120.200 -0.079 0.000 2.110 25 E HA -0.206 4.144 4.350 0.000 0.000 0.193 25 E C 2.218 178.945 176.600 0.211 0.000 0.988 25 E CA 1.410 57.829 56.400 0.032 0.000 0.804 25 E CB -0.162 29.552 29.700 0.023 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.259 120.609 120.300 0.083 0.000 2.293 26 Y HA -0.052 4.498 4.550 0.000 0.000 0.291 26 Y C 2.318 178.242 175.900 0.041 0.000 1.137 26 Y CA 0.518 58.659 58.100 0.069 0.000 1.202 26 Y CB -1.042 37.459 38.460 0.068 0.000 0.990 26 Y HN 0.030 nan 8.280 nan 0.000 0.537 27 A N -0.098 122.832 122.820 0.183 0.000 1.898 27 A HA -0.131 4.189 4.320 0.000 0.000 0.216 27 A C 2.169 179.807 177.584 0.090 0.000 1.181 27 A CA 1.287 53.390 52.037 0.109 0.000 0.620 27 A CB -0.968 18.073 19.000 0.069 0.000 0.819 27 A HN 0.298 nan 8.150 nan 0.000 0.442 28 L N -0.143 121.126 121.223 0.076 0.000 2.187 28 L HA -0.153 4.187 4.340 0.000 0.000 0.213 28 L C 2.298 179.209 176.870 0.068 0.000 1.100 28 L CA 2.138 57.009 54.840 0.051 0.000 0.765 28 L CB -0.846 41.234 42.059 0.035 0.000 0.904 28 L HN 0.523 nan 8.230 nan 0.000 0.437 29 E N -0.448 119.811 120.200 0.099 0.000 2.204 29 E HA -0.117 4.233 4.350 0.000 0.000 0.194 29 E C 2.198 178.834 176.600 0.060 0.000 0.989 29 E CA 1.044 57.493 56.400 0.082 0.000 0.824 29 E CB -0.074 29.682 29.700 0.093 0.000 0.756 29 E HN 0.392 nan 8.360 nan 0.000 0.477 30 A N 0.120 122.979 122.820 0.065 0.000 2.015 30 A HA -0.075 4.245 4.320 0.000 0.000 0.219 30 A C 2.155 179.770 177.584 0.052 0.000 1.163 30 A CA 1.073 53.142 52.037 0.054 0.000 0.646 30 A CB -0.478 18.559 19.000 0.061 0.000 0.806 30 A HN 0.327 nan 8.150 nan 0.000 0.448 31 I N -0.937 119.666 120.570 0.055 0.000 2.162 31 I HA -0.206 3.964 4.170 0.000 0.000 0.238 31 I C 2.386 178.531 176.117 0.045 0.000 1.076 31 I CA 1.454 62.785 61.300 0.052 0.000 1.353 31 I CB -0.261 37.767 38.000 0.045 0.000 1.063 31 I HN 0.090 nan 8.210 nan 0.000 0.408 32 K N 0.656 121.082 120.400 0.042 0.000 2.127 32 K HA -0.269 4.051 4.320 0.000 0.000 0.208 32 K C 2.064 178.685 176.600 0.035 0.000 1.047 32 K CA 1.412 57.722 56.287 0.038 0.000 0.927 32 K CB -0.284 32.240 32.500 0.039 0.000 0.716 32 K HN 0.316 nan 8.250 nan 0.000 0.450 33 Q N -0.285 119.535 119.800 0.034 0.000 2.472 33 Q HA 0.020 4.360 4.340 0.000 0.000 0.208 33 Q C 0.331 176.349 176.000 0.029 0.000 0.958 33 Q CA 0.248 56.068 55.803 0.027 0.000 0.932 33 Q CB 0.141 28.892 28.738 0.022 0.000 1.007 33 Q HN 0.279 nan 8.270 nan 0.000 0.508 34 G N 0.331 109.152 108.800 0.036 0.000 2.476 34 G HA2 0.196 4.156 3.960 0.000 0.000 0.269 34 G HA3 0.196 4.156 3.960 0.000 0.000 0.269 34 G C -0.705 174.219 174.900 0.039 0.000 1.195 34 G CA -0.399 44.725 45.100 0.039 0.000 0.843 34 G HN 0.188 nan 8.290 nan 0.000 0.545 35 S N -0.703 115.022 115.700 0.041 0.000 2.566 35 S HA 0.076 4.546 4.470 0.000 0.000 0.280 35 S C 0.632 175.259 174.600 0.045 0.000 1.343 35 S CA -0.482 57.744 58.200 0.044 0.000 1.036 35 S CB 0.875 64.106 63.200 0.052 0.000 0.866 35 S HN 0.758 nan 8.310 nan 0.000 0.526 36 V N 3.532 123.471 119.914 0.041 0.000 2.775 36 V HA 0.581 4.701 4.120 0.000 0.000 0.299 36 V C 0.381 176.499 176.094 0.040 0.000 1.062 36 V CA 0.497 62.820 62.300 0.039 0.000 1.063 36 V CB 1.466 33.308 31.823 0.031 0.000 0.994 36 V HN 1.032 nan 8.190 nan 0.000 0.483 37 T N 4.412 118.991 114.554 0.042 0.000 2.923 37 T HA 0.665 5.015 4.350 0.000 0.000 0.311 37 T C -1.428 173.299 174.700 0.045 0.000 1.183 37 T CA -0.378 61.748 62.100 0.043 0.000 1.020 37 T CB 1.484 70.384 68.868 0.052 0.000 1.165 37 T HN 0.626 nan 8.240 nan 0.000 0.482 38 V N 2.072 122.011 119.914 0.042 0.000 2.962 38 V HA 0.964 5.084 4.120 0.000 0.000 0.313 38 V C 0.499 176.627 176.094 0.057 0.000 1.099 38 V CA -0.675 61.655 62.300 0.051 0.000 0.971 38 V CB 2.153 34.002 31.823 0.042 0.000 1.028 38 V HN 1.146 nan 8.190 nan 0.000 0.430 39 G N 2.452 111.295 108.800 0.073 0.000 2.682 39 G HA2 0.825 4.785 3.960 0.000 0.000 0.300 39 G HA3 0.825 4.785 3.960 0.000 0.000 0.300 39 G C -1.480 173.477 174.900 0.095 0.000 1.391 39 G CA -0.594 44.554 45.100 0.080 0.000 0.990 39 G HN 1.165 nan 8.290 nan 0.000 0.501 40 L N -0.291 120.991 121.223 0.099 0.000 2.582 40 L HA 0.956 5.296 4.340 0.000 0.000 0.257 40 L C -1.003 175.939 176.870 0.119 0.000 0.974 40 L CA -1.415 53.495 54.840 0.116 0.000 0.851 40 L CB 2.435 44.563 42.059 0.116 0.000 1.424 40 L HN 0.849 nan 8.230 nan 0.000 0.412 41 R N 0.686 121.270 120.500 0.140 0.000 2.774 41 R HA 0.830 5.170 4.340 0.000 0.000 0.272 41 R C -0.723 175.665 176.300 0.148 0.000 1.000 41 R CA -0.028 56.157 56.100 0.143 0.000 0.906 41 R CB 1.979 32.361 30.300 0.137 0.000 1.227 41 R HN 0.923 nan 8.270 nan 0.000 0.468 42 S N 0.516 116.300 115.700 0.140 0.000 4.213 42 S HA 0.310 4.780 4.470 0.000 0.000 0.205 42 S C 0.304 174.983 174.600 0.132 0.000 1.008 42 S CA -0.568 57.704 58.200 0.120 0.000 1.742 42 S CB 0.212 63.473 63.200 0.102 0.000 0.754 42 S HN 0.732 nan 8.310 nan 0.000 0.715 43 N N 0.537 119.315 118.700 0.130 0.000 2.193 43 N HA 0.167 4.907 4.740 0.000 0.000 0.210 43 N C 0.899 176.523 175.510 0.189 0.000 1.215 43 N CA 1.081 54.208 53.050 0.128 0.000 0.901 43 N CB 0.926 39.471 38.487 0.097 0.000 1.060 43 N HN 0.816 nan 8.380 nan 0.000 0.508 44 T N -3.008 111.671 114.554 0.208 0.000 2.964 44 T HA 0.237 4.587 4.350 0.000 0.000 0.249 44 T C 0.301 175.004 174.700 0.005 0.000 1.000 44 T CA 0.387 62.594 62.100 0.179 0.000 0.992 44 T CB 0.473 69.493 68.868 0.253 0.000 1.087 44 T HN -0.029 nan 8.240 nan 0.000 0.489 45 H N 0.481 119.564 119.070 0.023 0.000 2.949 45 H HA 0.857 5.413 4.556 0.000 0.000 0.356 45 H C -0.997 174.372 175.328 0.069 0.000 1.212 45 H CA -0.595 55.458 56.048 0.010 0.000 1.136 45 H CB 1.891 31.644 29.762 -0.015 0.000 1.869 45 H HN 0.430 nan 8.280 nan 0.000 0.556 46 A N 0.971 123.909 122.820 0.197 0.000 2.427 46 A HA 0.677 4.997 4.320 0.000 0.000 0.298 46 A C -1.453 176.197 177.584 0.109 0.000 1.036 46 A CA -0.547 51.581 52.037 0.151 0.000 0.701 46 A CB 1.079 20.176 19.000 0.162 0.000 1.250 46 A HN 0.365 nan 8.150 nan 0.000 0.412 47 V N 2.405 122.368 119.914 0.082 0.000 2.823 47 V HA 0.597 4.717 4.120 0.000 0.000 0.312 47 V C -0.543 175.569 176.094 0.030 0.000 1.072 47 V CA -0.527 61.790 62.300 0.030 0.000 0.937 47 V CB 1.931 33.760 31.823 0.011 0.000 1.013 47 V HN 0.797 nan 8.190 nan 0.000 0.430 48 L N 3.548 124.766 121.223 -0.008 0.000 2.356 48 L HA 0.723 5.063 4.340 0.000 0.000 0.277 48 L C -1.183 175.676 176.870 -0.019 0.000 0.996 48 L CA -0.696 54.152 54.840 0.015 0.000 0.822 48 L CB 2.137 44.226 42.059 0.050 0.000 1.256 48 L HN 0.391 nan 8.230 nan 0.000 0.413 49 V N 2.302 122.214 119.914 -0.004 0.000 2.531 49 V HA 0.834 4.954 4.120 0.000 0.000 0.301 49 V C -0.238 175.858 176.094 0.003 0.000 1.034 49 V CA -0.511 61.777 62.300 -0.021 0.000 0.865 49 V CB 1.630 33.434 31.823 -0.032 0.000 0.995 49 V HN 0.826 nan 8.190 nan 0.000 0.424 50 A N 4.215 127.038 122.820 0.005 0.000 2.449 50 A HA 0.868 5.188 4.320 0.000 0.000 0.302 50 A C -1.356 176.242 177.584 0.024 0.000 1.048 50 A CA -0.660 51.391 52.037 0.023 0.000 0.708 50 A CB 1.716 20.739 19.000 0.038 0.000 1.274 50 A HN 0.858 nan 8.150 nan 0.000 0.410 51 L N 1.918 123.162 121.223 0.035 0.000 2.261 51 L HA 0.385 4.725 4.340 0.000 0.000 0.289 51 L C 0.000 176.918 176.870 0.080 0.000 1.059 51 L CA 0.113 54.980 54.840 0.046 0.000 0.816 51 L CB 0.222 42.308 42.059 0.044 0.000 1.191 51 L HN 0.606 nan 8.230 nan 0.000 0.431 52 K N 5.557 126.021 120.400 0.107 0.000 2.297 52 K HA 0.292 4.612 4.320 0.000 0.000 0.286 52 K C -0.238 176.540 176.600 0.297 0.000 1.053 52 K CA -0.394 56.001 56.287 0.179 0.000 0.940 52 K CB 1.033 33.651 32.500 0.197 0.000 1.019 52 K HN 0.548 nan 8.250 nan 0.000 0.475 53 R N 2.921 123.522 120.500 0.170 0.000 2.486 53 R HA 0.153 4.493 4.340 0.000 0.000 0.286 53 R C -0.591 175.649 176.300 -0.100 0.000 0.999 53 R CA -0.607 55.539 56.100 0.076 0.000 0.993 53 R CB 0.719 31.039 30.300 0.033 0.000 1.084 53 R HN 0.805 nan 8.270 nan 0.000 0.487 54 N N 2.652 121.151 118.700 -0.334 0.000 2.272 54 N HA 0.241 4.981 4.740 0.000 0.000 0.305 54 N C -0.317 175.031 175.510 -0.269 0.000 1.103 54 N CA -0.504 52.239 53.050 -0.513 0.000 0.791 54 N CB 2.012 39.769 38.487 -1.216 0.000 1.356 54 N HN 0.543 nan 8.380 nan 0.000 0.486 55 A N 1.557 124.261 122.820 -0.195 0.000 1.826 55 A HA 0.034 4.354 4.320 0.000 0.000 0.214 55 A C 0.159 177.678 177.584 -0.109 0.000 1.212 55 A CA 1.400 53.368 52.037 -0.115 0.000 0.605 55 A CB -0.629 18.324 19.000 -0.079 0.000 0.861 55 A HN 0.790 nan 8.150 nan 0.000 0.447 56 D N -2.843 117.490 120.400 -0.111 0.000 2.592 56 D HA 0.517 5.157 4.640 0.000 0.000 0.259 56 D C 0.117 176.358 176.300 -0.098 0.000 1.144 56 D CA -0.436 53.516 54.000 -0.080 0.000 1.080 56 D CB 0.787 41.558 40.800 -0.049 0.000 1.225 56 D HN 0.052 nan 8.370 nan 0.000 0.619 57 E N -0.422 119.749 120.200 -0.048 0.000 2.465 57 E HA 0.164 4.514 4.350 0.000 0.000 0.191 57 E C 0.492 177.092 176.600 -0.001 0.000 1.053 57 E CA 0.275 56.664 56.400 -0.017 0.000 0.869 57 E CB 0.178 29.884 29.700 0.012 0.000 0.977 57 E HN 0.186 nan 8.360 nan 0.000 0.483 58 L N -0.766 120.446 121.223 -0.018 0.000 2.638 58 L HA 0.219 4.559 4.340 0.000 0.000 0.232 58 L C 0.869 177.731 176.870 -0.012 0.000 1.099 58 L CA 0.083 54.920 54.840 -0.005 0.000 0.883 58 L CB 0.131 42.186 42.059 -0.006 0.000 1.136 58 L HN -0.039 nan 8.230 nan 0.000 0.492 59 S N -1.407 114.264 115.700 -0.047 0.000 2.730 59 S HA 0.662 5.132 4.470 0.000 0.000 0.284 59 S C 0.443 175.006 174.600 -0.063 0.000 1.153 59 S CA -0.133 58.032 58.200 -0.059 0.000 0.995 59 S CB 1.501 64.646 63.200 -0.092 0.000 1.058 59 S HN 0.204 nan 8.310 nan 0.000 0.552 64 Q N 4.521 124.377 119.800 0.094 0.000 2.398 64 Q HA -0.007 4.333 4.340 0.000 0.000 0.329 64 Q C 0.160 176.211 176.000 0.085 0.000 1.079 64 Q CA 0.197 56.042 55.803 0.071 0.000 1.041 64 Q CB 0.666 29.427 28.738 0.039 0.000 1.084 64 Q HN 0.628 nan 8.270 nan 0.000 0.386 65 K N 3.653 124.096 120.400 0.072 0.000 2.469 65 K HA -0.018 4.302 4.320 0.000 0.000 0.274 65 K C -0.286 176.350 176.600 0.060 0.000 0.983 65 K CA 0.204 56.530 56.287 0.065 0.000 0.974 65 K CB 0.725 33.258 32.500 0.054 0.000 0.913 65 K HN 0.527 nan 8.250 nan 0.000 0.493 66 K N 2.332 122.768 120.400 0.060 0.000 2.520 66 K HA 0.259 4.579 4.320 0.000 0.000 0.206 66 K C -0.326 176.312 176.600 0.062 0.000 1.122 66 K CA -0.155 56.167 56.287 0.059 0.000 1.045 66 K CB 0.496 33.032 32.500 0.061 0.000 0.932 66 K HN 0.584 nan 8.250 nan 0.000 0.571 67 I N 2.654 123.266 120.570 0.069 0.000 2.436 67 I HA 0.361 4.531 4.170 0.000 0.000 0.289 67 I C -0.694 175.481 176.117 0.098 0.000 1.010 67 I CA -0.967 60.395 61.300 0.102 0.000 1.098 67 I CB 1.715 39.790 38.000 0.124 0.000 1.266 67 I HN -0.201 nan 8.210 nan 0.000 0.434 68 I N 5.604 126.213 120.570 0.064 0.000 2.465 68 I HA 0.341 4.511 4.170 0.000 0.000 0.291 68 I C -0.102 175.925 176.117 -0.150 0.000 1.014 68 I CA -0.785 60.509 61.300 -0.011 0.000 1.093 68 I CB 1.733 39.703 38.000 -0.050 0.000 1.267 68 I HN 0.598 nan 8.210 nan 0.000 0.431 69 K N 4.153 124.457 120.400 -0.159 0.000 2.276 69 K HA 0.284 4.604 4.320 0.000 0.000 0.283 69 K C 0.104 176.482 176.600 -0.370 0.000 1.044 69 K CA -0.304 55.710 56.287 -0.456 0.000 0.944 69 K CB 1.232 33.670 32.500 -0.103 0.000 1.012 69 K HN 0.763 nan 8.250 nan 0.000 0.472 70 C N 2.920 121.923 119.300 -0.495 0.000 2.791 70 C HA 0.278 4.738 4.460 0.000 0.000 0.288 70 C C 0.206 175.044 174.990 -0.253 0.000 1.271 70 C CA -0.125 58.700 59.018 -0.321 0.000 1.726 70 C CB -0.432 27.108 27.740 -0.333 0.000 2.145 70 C HN 0.918 nan 8.230 nan 0.000 0.572 71 D N -1.454 118.774 120.400 -0.287 0.000 2.764 71 D HA 0.081 4.721 4.640 0.000 0.000 0.293 71 D C 0.047 176.297 176.300 -0.083 0.000 1.287 71 D CA -0.308 53.607 54.000 -0.142 0.000 0.768 71 D CB 0.617 41.349 40.800 -0.114 0.000 1.288 71 D HN -0.215 nan 8.370 nan 0.000 0.426 72 E N -0.390 119.850 120.200 0.067 0.000 2.331 72 E HA -0.179 4.171 4.350 0.000 0.000 0.199 72 E C 0.948 177.666 176.600 0.197 0.000 1.008 72 E CA 1.319 57.795 56.400 0.127 0.000 0.843 72 E CB -0.349 29.428 29.700 0.128 0.000 0.761 72 E HN 0.597 nan 8.360 nan 0.000 0.507 73 H N -3.068 116.035 119.070 0.056 0.000 2.784 73 H HA 0.514 5.070 4.556 0.000 0.000 0.273 73 H C 0.507 175.885 175.328 0.084 0.000 1.112 73 H CA -0.351 55.759 56.048 0.102 0.000 1.162 73 H CB 0.463 30.281 29.762 0.092 0.000 1.586 73 H HN -0.117 nan 8.280 nan 0.000 0.548 74 M N 0.926 120.255 119.600 -0.451 0.000 2.484 74 M HA 0.581 5.061 4.480 0.000 0.000 0.289 74 M C -1.455 174.366 176.300 -0.799 0.000 1.206 74 M CA -0.526 54.478 55.300 -0.493 0.000 0.892 74 M CB 2.603 34.824 32.600 -0.632 0.000 1.712 74 M HN 0.467 nan 8.290 nan 0.000 0.462 75 G N 2.843 111.179 108.800 -0.774 0.000 2.608 75 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 75 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 75 G C -2.256 172.461 174.900 -0.306 0.000 1.425 75 G CA -0.784 43.605 45.100 -1.184 0.000 0.787 75 G HN 0.965 nan 8.290 nan 0.000 0.484 76 L N -1.721 119.412 121.223 -0.149 0.000 2.491 76 L HA 0.976 5.316 4.340 0.000 0.000 0.254 76 L C -0.682 176.231 176.870 0.072 0.000 1.048 76 L CA -0.938 53.903 54.840 0.002 0.000 0.855 76 L CB 1.821 43.840 42.059 -0.066 0.000 1.466 76 L HN 0.937 nan 8.230 nan 0.000 0.409 77 S N 1.334 117.079 115.700 0.074 0.000 2.513 77 S HA 0.809 5.279 4.470 0.000 0.000 0.299 77 S C -0.671 173.968 174.600 0.065 0.000 1.087 77 S CA -0.739 57.506 58.200 0.076 0.000 1.012 77 S CB 1.836 65.084 63.200 0.080 0.000 1.044 77 S HN 0.868 nan 8.310 nan 0.000 0.485 78 L N -0.336 120.924 121.223 0.062 0.000 2.333 78 L HA 1.069 5.409 4.340 0.000 0.000 0.269 78 L C -0.515 176.398 176.870 0.070 0.000 1.010 78 L CA -1.134 53.747 54.840 0.068 0.000 0.818 78 L CB 1.522 43.615 42.059 0.057 0.000 1.306 78 L HN 0.964 nan 8.230 nan 0.000 0.430 79 A N 1.073 123.940 122.820 0.079 0.000 2.476 79 A HA 0.896 5.216 4.320 0.000 0.000 0.280 79 A C 0.079 177.707 177.584 0.073 0.000 1.081 79 A CA 0.275 52.354 52.037 0.069 0.000 0.753 79 A CB 0.393 19.432 19.000 0.065 0.000 1.248 79 A HN 1.916 nan 8.150 nan 0.000 0.424 80 G N 0.541 109.381 108.800 0.065 0.000 2.250 80 G HA2 0.116 4.076 3.960 0.000 0.000 0.196 80 G HA3 0.116 4.076 3.960 0.000 0.000 0.196 80 G C -0.718 174.221 174.900 0.065 0.000 1.308 80 G CA -0.573 44.567 45.100 0.066 0.000 1.207 80 G HN 1.112 nan 8.290 nan 0.000 0.505 81 L N 1.913 123.180 121.223 0.074 0.000 2.597 81 L HA 0.360 4.700 4.340 0.000 0.000 0.271 81 L C 2.183 179.096 176.870 0.072 0.000 1.157 81 L CA 0.331 55.212 54.840 0.068 0.000 0.928 81 L CB 0.673 42.776 42.059 0.074 0.000 1.216 81 L HN 0.942 nan 8.230 nan 0.000 0.481 82 A N 6.410 129.262 122.820 0.054 0.000 1.865 82 A HA -0.107 4.213 4.320 0.000 0.000 0.217 82 A C -0.188 177.427 177.584 0.052 0.000 1.191 82 A CA 1.445 53.512 52.037 0.049 0.000 0.623 82 A CB -1.367 17.656 19.000 0.038 0.000 0.826 82 A HN 0.638 nan 8.150 nan 0.000 0.444 83 P HA -0.142 nan 4.420 nan 0.000 0.216 83 P C 0.388 177.735 177.300 0.079 0.000 1.150 83 P CA 1.587 64.718 63.100 0.051 0.000 0.843 83 P CB -0.142 31.582 31.700 0.040 0.000 0.787 84 D N -1.298 119.169 120.400 0.112 0.000 2.264 84 D HA -0.058 4.582 4.640 0.000 0.000 0.208 84 D C 1.919 178.297 176.300 0.130 0.000 0.966 84 D CA 1.129 55.251 54.000 0.202 0.000 0.864 84 D CB -0.599 40.372 40.800 0.285 0.000 0.933 84 D HN 0.092 nan 8.370 nan 0.000 0.499 85 A N 0.399 123.264 122.820 0.075 0.000 1.930 85 A HA -0.087 4.233 4.320 0.000 0.000 0.215 85 A C 2.136 179.718 177.584 -0.004 0.000 1.176 85 A CA 1.016 53.065 52.037 0.020 0.000 0.632 85 A CB -0.316 18.703 19.000 0.032 0.000 0.819 85 A HN 0.107 nan 8.150 nan 0.000 0.445 86 R N -0.179 120.333 120.500 0.020 0.000 2.073 86 R HA -0.102 4.238 4.340 0.000 0.000 0.234 86 R C 1.867 178.174 176.300 0.012 0.000 1.134 86 R CA 1.872 57.979 56.100 0.012 0.000 0.952 86 R CB -0.449 29.865 30.300 0.023 0.000 0.850 86 R HN 0.260 nan 8.270 nan 0.000 0.433 87 V N 1.436 121.374 119.914 0.039 0.000 2.261 87 V HA -0.270 3.850 4.120 0.000 0.000 0.246 87 V C 2.420 178.516 176.094 0.003 0.000 1.047 87 V CA 1.911 64.244 62.300 0.055 0.000 1.015 87 V CB -0.443 31.466 31.823 0.144 0.000 0.642 87 V HN 0.351 nan 8.190 nan 0.000 0.446 88 L N 0.752 121.920 121.223 -0.091 0.000 2.046 88 L HA -0.159 4.181 4.340 0.000 0.000 0.208 88 L C 2.703 179.502 176.870 -0.118 0.000 1.077 88 L CA 1.901 56.614 54.840 -0.211 0.000 0.747 88 L CB -0.728 41.075 42.059 -0.427 0.000 0.896 88 L HN 0.566 nan 8.230 nan 0.000 0.432 89 S N -1.007 114.629 115.700 -0.106 0.000 2.406 89 S HA -0.181 4.289 4.470 0.000 0.000 0.228 89 S C 1.803 176.358 174.600 -0.075 0.000 1.020 89 S CA 1.079 59.215 58.200 -0.107 0.000 0.965 89 S CB -0.550 62.591 63.200 -0.098 0.000 0.798 89 S HN 0.448 nan 8.310 nan 0.000 0.488 90 N N 0.611 119.293 118.700 -0.030 0.000 2.142 90 N HA -0.161 4.579 4.740 0.000 0.000 0.186 90 N C 1.676 177.191 175.510 0.008 0.000 1.023 90 N CA 1.414 54.457 53.050 -0.011 0.000 0.852 90 N CB -0.366 38.130 38.487 0.015 0.000 0.998 90 N HN 0.654 nan 8.380 nan 0.000 0.424 91 Y N 0.960 121.204 120.300 -0.094 0.000 2.224 91 Y HA -0.169 4.381 4.550 0.000 0.000 0.289 91 Y C 2.278 178.116 175.900 -0.103 0.000 1.146 91 Y CA 0.943 58.987 58.100 -0.094 0.000 1.182 91 Y CB -0.239 38.151 38.460 -0.118 0.000 0.983 91 Y HN 0.026 nan 8.280 nan 0.000 0.524 92 L N 0.927 122.049 121.223 -0.168 0.000 2.093 92 L HA -0.118 4.222 4.340 0.000 0.000 0.208 92 L C 2.354 179.087 176.870 -0.229 0.000 1.085 92 L CA 1.592 56.280 54.840 -0.253 0.000 0.755 92 L CB -0.699 41.248 42.059 -0.187 0.000 0.904 92 L HN 0.129 nan 8.230 nan 0.000 0.435 93 R N -1.070 119.330 120.500 -0.166 0.000 2.096 93 R HA -0.173 4.167 4.340 0.000 0.000 0.235 93 R C 2.198 178.431 176.300 -0.112 0.000 1.127 93 R CA 1.766 57.789 56.100 -0.128 0.000 0.968 93 R CB -0.277 29.968 30.300 -0.092 0.000 0.861 93 R HN 0.560 nan 8.270 nan 0.000 0.440 94 Q N -0.215 119.503 119.800 -0.138 0.000 2.123 94 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 94 Q C 2.115 178.038 176.000 -0.129 0.000 0.966 94 Q CA 0.830 56.566 55.803 -0.111 0.000 0.845 94 Q CB 0.087 28.760 28.738 -0.109 0.000 0.907 94 Q HN 0.257 nan 8.270 nan 0.000 0.439 95 Q N 0.031 119.660 119.800 -0.286 0.000 2.119 95 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 95 Q C 2.187 178.157 176.000 -0.050 0.000 0.972 95 Q CA 0.963 56.627 55.803 -0.232 0.000 0.847 95 Q CB -0.480 28.006 28.738 -0.420 0.000 0.903 95 Q HN 0.422 nan 8.270 nan 0.000 0.433 96 C N 0.714 119.973 119.300 -0.069 0.000 2.446 96 C HA -0.068 4.392 4.460 0.000 0.000 0.277 96 C C 2.533 177.552 174.990 0.047 0.000 1.275 96 C CA 0.462 59.484 59.018 0.007 0.000 1.727 96 C CB -1.204 26.520 27.740 -0.026 0.000 2.010 96 C HN 0.605 nan 8.230 nan 0.000 0.486 97 N N -0.846 117.869 118.700 0.026 0.000 2.084 97 N HA -0.197 4.543 4.740 0.000 0.000 0.190 97 N C 1.785 177.340 175.510 0.075 0.000 1.030 97 N CA 1.341 54.414 53.050 0.039 0.000 0.849 97 N CB -0.248 38.252 38.487 0.023 0.000 1.012 97 N HN 0.632 nan 8.380 nan 0.000 0.423 98 Y N 1.426 121.714 120.300 -0.020 0.000 2.128 98 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 98 Y C 2.872 178.814 175.900 0.069 0.000 1.154 98 Y CA 1.748 59.852 58.100 0.007 0.000 1.149 98 Y CB -0.724 37.737 38.460 0.003 0.000 0.976 98 Y HN -0.025 nan 8.280 nan 0.000 0.505 99 S N -1.046 114.781 115.700 0.211 0.000 2.370 99 S HA -0.216 4.254 4.470 0.000 0.000 0.226 99 S C 2.236 176.898 174.600 0.103 0.000 1.033 99 S CA 1.766 60.086 58.200 0.199 0.000 1.011 99 S CB -0.574 62.712 63.200 0.143 0.000 0.852 99 S HN 0.591 nan 8.310 nan 0.000 0.457 100 S N 1.292 117.016 115.700 0.040 0.000 2.345 100 S HA 0.094 4.564 4.470 0.000 0.000 0.219 100 S C 1.827 176.398 174.600 -0.048 0.000 1.031 100 S CA 1.213 59.416 58.200 0.005 0.000 0.984 100 S CB -0.458 62.746 63.200 0.007 0.000 0.874 100 S HN 0.444 nan 8.310 nan 0.000 0.451 101 L N 0.971 122.140 121.223 -0.090 0.000 2.017 101 L HA -0.071 4.269 4.340 0.000 0.000 0.208 101 L C 2.329 179.050 176.870 -0.250 0.000 1.073 101 L CA 0.970 55.724 54.840 -0.144 0.000 0.745 101 L CB -0.680 41.299 42.059 -0.133 0.000 0.894 101 L HN 0.192 nan 8.230 nan 0.000 0.432 102 V N -1.336 118.324 119.914 -0.424 0.000 2.407 102 V HA -0.159 3.961 4.120 0.000 0.000 0.245 102 V C 1.615 177.305 176.094 -0.673 0.000 1.041 102 V CA 1.632 63.529 62.300 -0.672 0.000 1.040 102 V CB -0.289 30.836 31.823 -1.162 0.000 0.671 102 V HN 0.275 nan 8.190 nan 0.000 0.455 103 F N -0.744 119.097 119.950 -0.182 0.000 2.682 103 F HA 0.348 4.875 4.527 0.000 0.000 0.308 103 F C 1.170 176.921 175.800 -0.081 0.000 1.093 103 F CA 0.121 58.057 58.000 -0.107 0.000 1.244 103 F CB -0.471 38.482 39.000 -0.078 0.000 1.052 103 F HN 0.166 nan 8.300 nan 0.000 0.573 104 N N 1.848 120.577 118.700 0.048 0.000 2.727 104 N HA -0.264 4.476 4.740 0.000 0.000 0.249 104 N C -0.002 175.527 175.510 0.031 0.000 1.048 104 N CA 0.084 53.144 53.050 0.017 0.000 0.714 104 N CB -0.325 38.162 38.487 0.001 0.000 0.959 104 N HN 0.386 nan 8.380 nan 0.000 0.544 105 R N 1.111 121.640 120.500 0.049 0.000 2.575 105 R HA 0.287 4.627 4.340 0.000 0.000 0.293 105 R C -0.996 175.288 176.300 -0.027 0.000 0.983 105 R CA -0.733 55.371 56.100 0.007 0.000 0.887 105 R CB 1.017 31.329 30.300 0.019 0.000 1.184 105 R HN 0.061 nan 8.270 nan 0.000 0.445 106 K N 3.295 123.629 120.400 -0.110 0.000 2.322 106 K HA 0.106 4.426 4.320 0.000 0.000 0.283 106 K C -0.188 176.347 176.600 -0.109 0.000 1.042 106 K CA -0.533 55.625 56.287 -0.214 0.000 0.958 106 K CB 0.762 32.913 32.500 -0.581 0.000 0.984 106 K HN 0.317 nan 8.250 nan 0.000 0.473 107 L N 3.026 124.284 121.223 0.059 0.000 2.462 107 L HA 0.052 4.392 4.340 0.000 0.000 0.272 107 L C -0.239 176.698 176.870 0.112 0.000 1.166 107 L CA 0.558 55.447 54.840 0.082 0.000 0.880 107 L CB 0.271 42.381 42.059 0.084 0.000 1.142 107 L HN 0.743 nan 8.230 nan 0.000 0.473 108 A N 4.848 127.666 122.820 -0.003 0.000 2.488 108 A HA 0.282 4.602 4.320 0.000 0.000 0.249 108 A C 1.312 178.833 177.584 -0.105 0.000 1.083 108 A CA -0.115 51.886 52.037 -0.059 0.000 0.768 108 A CB 0.301 19.241 19.000 -0.100 0.000 1.017 108 A HN 0.795 nan 8.150 nan 0.000 0.496 109 V N 2.508 122.323 119.914 -0.165 0.000 2.380 109 V HA -0.297 3.823 4.120 0.000 0.000 0.251 109 V C 2.448 178.382 176.094 -0.267 0.000 1.063 109 V CA 2.621 64.796 62.300 -0.208 0.000 1.055 109 V CB -0.988 30.689 31.823 -0.244 0.000 0.657 109 V HN 1.107 nan 8.190 nan 0.000 0.455 110 E N 0.264 120.260 120.200 -0.341 0.000 2.110 110 E HA -0.277 4.073 4.350 0.000 0.000 0.193 110 E C 2.329 178.672 176.600 -0.429 0.000 0.988 110 E CA 1.496 57.673 56.400 -0.372 0.000 0.804 110 E CB -0.102 29.429 29.700 -0.281 0.000 0.745 110 E HN 0.531 nan 8.360 nan 0.000 0.458 111 R N -0.007 120.380 120.500 -0.188 0.000 2.073 111 R HA 0.003 4.343 4.340 0.000 0.000 0.229 111 R C 2.203 178.463 176.300 -0.066 0.000 1.120 111 R CA 1.304 57.383 56.100 -0.035 0.000 0.967 111 R CB -0.371 29.929 30.300 -0.000 0.000 0.862 111 R HN 0.220 nan 8.270 nan 0.000 0.436 112 A N 0.016 122.770 122.820 -0.109 0.000 1.940 112 A HA -0.100 4.220 4.320 0.000 0.000 0.219 112 A C 2.310 179.834 177.584 -0.100 0.000 1.176 112 A CA 1.808 53.782 52.037 -0.104 0.000 0.631 112 A CB -1.352 17.570 19.000 -0.130 0.000 0.814 112 A HN 0.571 nan 8.150 nan 0.000 0.446 113 G N -1.422 107.280 108.800 -0.165 0.000 2.402 113 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 113 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 113 G C 1.464 176.334 174.900 -0.051 0.000 1.162 113 G CA 1.052 46.071 45.100 -0.135 0.000 0.777 113 G HN 0.653 nan 8.290 nan 0.000 0.539 114 H N 0.490 119.565 119.070 0.008 0.000 2.353 114 H HA 0.049 4.605 4.556 0.000 0.000 0.300 114 H C 2.729 178.080 175.328 0.039 0.000 1.090 114 H CA 0.905 56.965 56.048 0.020 0.000 1.327 114 H CB -0.447 29.316 29.762 0.001 0.000 1.383 114 H HN 0.270 nan 8.280 nan 0.000 0.508 115 L N 0.080 121.399 121.223 0.160 0.000 2.046 115 L HA -0.159 4.181 4.340 0.000 0.000 0.208 115 L C 2.655 179.629 176.870 0.173 0.000 1.077 115 L CA 0.754 55.697 54.840 0.172 0.000 0.747 115 L CB -0.439 41.707 42.059 0.145 0.000 0.896 115 L HN 0.149 nan 8.230 nan 0.000 0.432 116 L N -0.869 120.406 121.223 0.086 0.000 2.027 116 L HA -0.275 4.065 4.340 0.000 0.000 0.206 116 L C 2.971 179.892 176.870 0.084 0.000 1.074 116 L CA 1.274 56.086 54.840 -0.047 0.000 0.745 116 L CB -0.667 41.235 42.059 -0.262 0.000 0.898 116 L HN 0.510 nan 8.230 nan 0.000 0.433 117 C N 0.720 120.131 119.300 0.185 0.000 2.398 117 C HA -0.236 4.224 4.460 0.000 0.000 0.276 117 C C 2.437 177.510 174.990 0.139 0.000 1.222 117 C CA 1.608 60.757 59.018 0.218 0.000 1.746 117 C CB -0.781 27.064 27.740 0.175 0.000 2.039 117 C HN 0.544 nan 8.230 nan 0.000 0.470 118 D N 0.113 120.572 120.400 0.097 0.000 2.178 118 D HA -0.114 4.526 4.640 0.000 0.000 0.202 118 D C 2.246 178.555 176.300 0.015 0.000 0.974 118 D CA 1.117 55.150 54.000 0.055 0.000 0.841 118 D CB -0.541 40.290 40.800 0.050 0.000 0.953 118 D HN 0.661 nan 8.370 nan 0.000 0.478 119 K N 0.449 120.822 120.400 -0.045 0.000 2.097 119 K HA -0.016 4.304 4.320 0.000 0.000 0.205 119 K C 1.894 178.500 176.600 0.010 0.000 1.050 119 K CA 0.949 57.143 56.287 -0.155 0.000 0.938 119 K CB 0.101 32.313 32.500 -0.480 0.000 0.718 119 K HN 0.019 nan 8.250 nan 0.000 0.442 120 A N 0.835 123.706 122.820 0.086 0.000 1.970 120 A HA -0.127 4.193 4.320 0.000 0.000 0.216 120 A C 2.026 179.718 177.584 0.181 0.000 1.170 120 A CA 0.812 53.002 52.037 0.256 0.000 0.645 120 A CB -0.377 18.838 19.000 0.359 0.000 0.816 120 A HN 0.312 nan 8.150 nan 0.000 0.447 121 Q N 0.564 120.427 119.800 0.106 0.000 2.170 121 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 121 Q C 1.652 177.676 176.000 0.039 0.000 0.976 121 Q CA 1.803 57.642 55.803 0.059 0.000 0.858 121 Q CB -0.190 28.575 28.738 0.045 0.000 0.907 121 Q HN 0.720 nan 8.270 nan 0.000 0.433 122 K N 0.005 120.430 120.400 0.042 0.000 2.211 122 K HA -0.053 4.267 4.320 0.000 0.000 0.203 122 K C 1.309 177.914 176.600 0.008 0.000 1.050 122 K CA 1.148 57.446 56.287 0.019 0.000 0.945 122 K CB -0.044 32.462 32.500 0.009 0.000 0.732 122 K HN 0.338 nan 8.250 nan 0.000 0.451 123 N N 0.432 119.149 118.700 0.028 0.000 2.362 123 N HA -0.035 4.705 4.740 0.000 0.000 0.204 123 N C 0.467 175.954 175.510 -0.039 0.000 1.166 123 N CA 0.600 53.633 53.050 -0.029 0.000 0.831 123 N CB 0.490 38.927 38.487 -0.083 0.000 1.008 123 N HN 0.211 nan 8.380 nan 0.000 0.472 124 T N -3.751 110.787 114.554 -0.027 0.000 3.058 124 T HA 0.113 4.463 4.350 0.000 0.000 0.278 124 T C 1.023 175.671 174.700 -0.086 0.000 0.974 124 T CA -0.282 61.783 62.100 -0.059 0.000 0.893 124 T CB 0.573 69.412 68.868 -0.048 0.000 1.138 124 T HN -0.006 nan 8.240 nan 0.000 0.529 125 Q N 0.286 120.051 119.800 -0.058 0.000 2.157 125 Q HA 0.420 4.760 4.340 0.000 0.000 0.235 125 Q C -0.481 175.501 176.000 -0.030 0.000 0.803 125 Q CA -0.127 55.640 55.803 -0.061 0.000 0.967 125 Q CB 1.087 29.806 28.738 -0.032 0.000 1.150 125 Q HN 0.376 nan 8.270 nan 0.000 0.482 126 S N 0.004 115.694 115.700 -0.017 0.000 2.578 126 S HA 0.342 4.812 4.470 0.000 0.000 0.301 126 S C -1.283 173.347 174.600 0.051 0.000 1.091 126 S CA -0.577 57.635 58.200 0.019 0.000 1.032 126 S CB 0.988 64.191 63.200 0.005 0.000 1.064 126 S HN 0.280 nan 8.310 nan 0.000 0.508 127 Y N 1.390 121.660 120.300 -0.050 0.000 2.326 127 Y HA 0.485 5.035 4.550 -0.000 0.000 0.333 127 Y C 1.290 177.163 175.900 -0.046 0.000 1.240 127 Y CA 1.145 59.216 58.100 -0.048 0.000 1.365 127 Y CB 0.354 38.791 38.460 -0.038 0.000 1.289 127 Y HN 0.896 nan 8.280 nan 0.000 0.548 128 G N 2.270 110.629 108.800 -0.734 0.000 2.336 128 G HA2 -0.260 3.700 3.960 0.000 0.000 0.233 128 G HA3 -0.260 3.700 3.960 0.000 0.000 0.233 128 G C 0.574 175.298 174.900 -0.295 0.000 1.053 128 G CA 0.153 44.918 45.100 -0.559 0.000 0.625 128 G HN 1.277 nan 8.290 nan 0.000 0.511 129 G N -0.022 108.655 108.800 -0.204 0.000 2.557 129 G HA2 0.739 4.699 3.960 0.000 0.000 0.292 129 G HA3 0.739 4.699 3.960 0.000 0.000 0.292 129 G C 0.003 174.805 174.900 -0.163 0.000 1.237 129 G CA 0.108 45.107 45.100 -0.169 0.000 0.978 129 G HN 1.227 nan 8.290 nan 0.000 0.498 130 R N -0.799 119.595 120.500 -0.178 0.000 2.771 130 R HA 0.589 4.929 4.340 0.000 0.000 0.274 130 R C -3.146 173.040 176.300 -0.190 0.000 0.987 130 R CA -1.624 54.385 56.100 -0.153 0.000 0.908 130 R CB 1.497 31.717 30.300 -0.133 0.000 1.213 130 R HN 0.242 nan 8.270 nan 0.000 0.468 131 P HA 0.064 nan 4.420 nan 0.000 0.272 131 P C -1.122 176.120 177.300 -0.096 0.000 1.240 131 P CA -0.228 62.830 63.100 -0.070 0.000 0.791 131 P CB 0.232 31.924 31.700 -0.012 0.000 0.978 132 Y N -0.415 119.909 120.300 0.040 0.000 2.336 132 Y HA 0.392 4.942 4.550 -0.000 0.000 0.331 132 Y C 1.752 177.689 175.900 0.063 0.000 1.211 132 Y CA 0.565 58.706 58.100 0.068 0.000 1.346 132 Y CB 0.270 38.814 38.460 0.140 0.000 1.271 132 Y HN 0.381 nan 8.280 nan 0.000 0.538 133 G N 1.921 110.837 108.800 0.193 0.000 4.699 133 G HA2 0.452 4.412 3.960 0.000 0.000 0.308 133 G HA3 0.452 4.412 3.960 0.000 0.000 0.308 133 G C -1.433 173.553 174.900 0.143 0.000 1.399 133 G CA -0.171 45.009 45.100 0.133 0.000 1.221 133 G HN 0.499 nan 8.290 nan 0.000 0.596 134 V N -0.239 119.785 119.914 0.184 0.000 3.077 134 V HA 0.847 4.967 4.120 0.000 0.000 0.299 134 V C -0.180 176.034 176.094 0.200 0.000 1.276 134 V CA -0.196 62.206 62.300 0.169 0.000 0.993 134 V CB 2.167 34.093 31.823 0.171 0.000 1.076 134 V HN 0.529 nan 8.190 nan 0.000 0.434 135 G N 4.360 113.252 108.800 0.154 0.000 2.417 135 G HA2 0.768 4.728 3.960 0.000 0.000 0.334 135 G HA3 0.768 4.728 3.960 0.000 0.000 0.334 135 G C -1.552 173.480 174.900 0.219 0.000 1.150 135 G CA -0.674 44.522 45.100 0.159 0.000 0.923 135 G HN 0.817 nan 8.290 nan 0.000 0.485 136 L N 0.507 121.913 121.223 0.305 0.000 2.422 136 L HA 0.522 4.862 4.340 0.000 0.000 0.264 136 L C -0.681 176.286 176.870 0.162 0.000 0.984 136 L CA -0.741 54.222 54.840 0.204 0.000 0.819 136 L CB 2.546 44.691 42.059 0.144 0.000 1.330 136 L HN 0.223 nan 8.230 nan 0.000 0.410 137 L N 3.946 125.229 121.223 0.101 0.000 2.319 137 L HA 0.579 4.919 4.340 0.000 0.000 0.281 137 L C -0.810 176.101 176.870 0.068 0.000 1.005 137 L CA -0.392 54.501 54.840 0.088 0.000 0.828 137 L CB 1.813 43.922 42.059 0.084 0.000 1.227 137 L HN 0.462 nan 8.230 nan 0.000 0.415 138 I N 5.030 125.633 120.570 0.054 0.000 2.354 138 I HA 0.467 4.637 4.170 0.000 0.000 0.292 138 I C -0.085 176.069 176.117 0.061 0.000 0.989 138 I CA -0.552 60.763 61.300 0.025 0.000 1.188 138 I CB 1.671 39.654 38.000 -0.028 0.000 1.342 138 I HN 0.488 nan 8.210 nan 0.000 0.457 139 I N 2.434 123.063 120.570 0.097 0.000 2.646 139 I HA 1.062 5.232 4.170 0.000 0.000 0.299 139 I C -0.151 176.060 176.117 0.157 0.000 1.036 139 I CA -0.432 60.959 61.300 0.151 0.000 1.074 139 I CB 2.260 40.377 38.000 0.195 0.000 1.258 139 I HN 0.632 nan 8.210 nan 0.000 0.430 140 G N 2.880 111.796 108.800 0.194 0.000 2.579 140 G HA2 0.431 4.391 3.960 0.000 0.000 0.292 140 G HA3 0.431 4.391 3.960 0.000 0.000 0.292 140 G C -2.661 172.436 174.900 0.328 0.000 1.484 140 G CA -0.607 44.618 45.100 0.209 0.000 0.813 140 G HN 0.652 nan 8.290 nan 0.000 0.515 141 Y N 2.082 122.501 120.300 0.199 0.000 2.328 141 Y HA 0.531 5.081 4.550 -0.000 0.000 0.333 141 Y C -0.252 175.780 175.900 0.219 0.000 0.958 141 Y CA -0.663 57.540 58.100 0.172 0.000 1.167 141 Y CB 1.355 39.858 38.460 0.071 0.000 1.151 141 Y HN 0.864 nan 8.280 nan 0.000 0.470 142 D N 1.961 122.320 120.400 -0.067 0.000 2.726 142 D HA 0.253 4.893 4.640 0.000 0.000 0.241 142 D C 0.105 176.280 176.300 -0.209 0.000 1.150 142 D CA -0.621 53.340 54.000 -0.064 0.000 1.089 142 D CB 0.633 41.444 40.800 0.018 0.000 1.260 142 D HN 0.291 nan 8.370 nan 0.000 0.637 143 K N -0.948 119.379 120.400 -0.122 0.000 2.616 143 K HA 0.046 4.366 4.320 0.000 0.000 0.192 143 K C 0.391 176.934 176.600 -0.095 0.000 1.031 143 K CA 0.742 56.964 56.287 -0.108 0.000 1.004 143 K CB -0.242 32.215 32.500 -0.072 0.000 0.810 143 K HN 0.446 nan 8.250 nan 0.000 0.497 144 S N -1.532 114.119 115.700 -0.081 0.000 3.021 144 S HA 0.337 4.807 4.470 0.000 0.000 0.252 144 S C 0.452 174.960 174.600 -0.154 0.000 0.996 144 S CA -0.179 58.004 58.200 -0.029 0.000 1.084 144 S CB 0.817 64.074 63.200 0.095 0.000 1.021 144 S HN 0.380 nan 8.310 nan 0.000 0.566 145 G N 1.396 109.924 108.800 -0.454 0.000 2.545 145 G HA2 0.295 4.255 3.960 0.000 0.000 0.216 145 G HA3 0.295 4.255 3.960 0.000 0.000 0.216 145 G C -0.003 174.494 174.900 -0.672 0.000 1.314 145 G CA -0.379 44.313 45.100 -0.680 0.000 0.906 145 G HN 1.504 nan 8.290 nan 0.000 0.563 146 A N 0.310 123.001 122.820 -0.215 0.000 2.371 146 A HA 0.719 5.039 4.320 0.000 0.000 0.257 146 A C 0.143 177.498 177.584 -0.382 0.000 1.089 146 A CA 0.285 52.327 52.037 0.008 0.000 0.794 146 A CB 0.289 19.398 19.000 0.182 0.000 1.029 146 A HN 1.093 nan 8.150 nan 0.000 0.488 147 H N 0.338 119.463 119.070 0.090 0.000 2.961 147 H HA 0.594 5.150 4.556 0.000 0.000 0.371 147 H C -1.754 173.602 175.328 0.046 0.000 1.190 147 H CA -0.586 55.482 56.048 0.034 0.000 1.138 147 H CB 1.795 31.554 29.762 -0.006 0.000 1.816 147 H HN 0.571 nan 8.280 nan 0.000 0.551 148 L N 2.601 123.914 121.223 0.150 0.000 2.470 148 L HA 0.437 4.777 4.340 0.000 0.000 0.268 148 L C -1.966 174.940 176.870 0.060 0.000 0.964 148 L CA -0.510 54.389 54.840 0.099 0.000 0.839 148 L CB 1.526 43.638 42.059 0.089 0.000 1.276 148 L HN 0.345 nan 8.230 nan 0.000 0.403 149 L N 3.602 124.856 121.223 0.051 0.000 2.354 149 L HA 0.627 4.968 4.340 0.000 0.000 0.269 149 L C -0.493 176.413 176.870 0.060 0.000 1.005 149 L CA -0.245 54.615 54.840 0.033 0.000 0.819 149 L CB 2.010 44.073 42.059 0.006 0.000 1.311 149 L HN 0.690 nan 8.230 nan 0.000 0.423 150 E N 1.882 122.120 120.200 0.063 0.000 2.165 150 E HA 0.316 4.666 4.350 0.000 0.000 0.266 150 E C -1.843 174.825 176.600 0.114 0.000 0.889 150 E CA -0.583 55.866 56.400 0.082 0.000 0.756 150 E CB 1.348 31.077 29.700 0.049 0.000 1.131 150 E HN 0.396 nan 8.360 nan 0.000 0.411 151 F N 4.306 124.251 119.950 -0.008 0.000 2.427 151 F HA 0.379 4.906 4.527 0.000 0.000 0.346 151 F C -0.827 174.972 175.800 -0.002 0.000 1.120 151 F CA -0.479 57.513 58.000 -0.015 0.000 1.033 151 F CB 1.154 40.134 39.000 -0.033 0.000 1.126 151 F HN 0.305 nan 8.300 nan 0.000 0.462 152 Q N 7.239 126.531 119.800 -0.847 0.000 2.342 152 Q HA 0.318 4.658 4.340 0.000 0.000 0.267 152 Q C -2.078 173.318 176.000 -1.007 0.000 1.038 152 Q CA -2.260 53.129 55.803 -0.690 0.000 0.832 152 Q CB 1.870 30.424 28.738 -0.308 0.000 1.323 152 Q HN 0.421 nan 8.270 nan 0.000 0.448 153 P HA -0.193 nan 4.420 nan 0.000 0.221 153 P C 1.024 178.229 177.300 -0.160 0.000 1.141 153 P CA 1.518 64.466 63.100 -0.253 0.000 0.794 153 P CB 0.304 31.990 31.700 -0.023 0.000 0.764 154 S N -2.308 113.273 115.700 -0.199 0.000 2.515 154 S HA 0.100 4.570 4.470 0.000 0.000 0.231 154 S C 1.768 176.310 174.600 -0.096 0.000 0.987 154 S CA 0.858 58.990 58.200 -0.113 0.000 0.936 154 S CB -1.151 61.987 63.200 -0.103 0.000 0.766 154 S HN 0.301 nan 8.310 nan 0.000 0.528 155 G N 1.047 109.740 108.800 -0.178 0.000 2.179 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 155 G C -0.231 174.640 174.900 -0.048 0.000 0.990 155 G CA -0.220 44.849 45.100 -0.051 0.000 0.646 155 G HN 0.496 nan 8.290 nan 0.000 0.517 156 N N 0.645 119.268 118.700 -0.128 0.000 2.430 156 N HA 0.445 5.185 4.740 0.000 0.000 0.265 156 N C -0.346 175.126 175.510 -0.064 0.000 1.100 156 N CA 0.300 53.309 53.050 -0.069 0.000 0.961 156 N CB 1.963 40.408 38.487 -0.071 0.000 1.075 156 N HN 0.139 nan 8.380 nan 0.000 0.478 157 V N 2.248 122.177 119.914 0.026 0.000 2.540 157 V HA 0.441 4.561 4.120 0.000 0.000 0.302 157 V C 0.049 176.160 176.094 0.028 0.000 1.035 157 V CA -0.503 61.834 62.300 0.063 0.000 0.873 157 V CB 2.049 33.944 31.823 0.121 0.000 0.992 157 V HN 0.580 nan 8.190 nan 0.000 0.428 158 T N 3.511 118.076 114.554 0.019 0.000 2.893 158 T HA 0.421 4.771 4.350 0.000 0.000 0.293 158 T C -0.713 173.983 174.700 -0.007 0.000 1.027 158 T CA -0.549 61.553 62.100 0.003 0.000 0.988 158 T CB 2.118 70.988 68.868 0.003 0.000 1.043 158 T HN 0.774 nan 8.240 nan 0.000 0.461 159 E N 2.724 122.907 120.200 -0.027 0.000 2.174 159 E HA 0.595 4.945 4.350 0.000 0.000 0.282 159 E C -1.117 175.435 176.600 -0.081 0.000 0.992 159 E CA -0.474 55.901 56.400 -0.042 0.000 0.803 159 E CB 0.491 30.163 29.700 -0.047 0.000 1.090 159 E HN 0.437 nan 8.360 nan 0.000 0.396 160 L N 3.203 124.381 121.223 -0.075 0.000 2.277 160 L HA 0.336 4.676 4.340 0.000 0.000 0.254 160 L C -0.100 176.697 176.870 -0.122 0.000 1.044 160 L CA -0.934 53.844 54.840 -0.104 0.000 0.842 160 L CB 0.781 42.845 42.059 0.008 0.000 1.422 160 L HN 0.610 nan 8.230 nan 0.000 0.422 161 Y N -0.005 120.321 120.300 0.044 0.000 2.365 161 Y HA 0.367 4.917 4.550 0.000 0.000 0.293 161 Y C 1.189 177.118 175.900 0.049 0.000 1.119 161 Y CA 0.550 58.674 58.100 0.040 0.000 1.203 161 Y CB 0.376 38.853 38.460 0.028 0.000 1.026 161 Y HN 0.589 nan 8.280 nan 0.000 0.549 162 G N -1.957 106.961 108.800 0.198 0.000 2.576 162 G HA2 0.488 4.448 3.960 0.000 0.000 0.290 162 G HA3 0.488 4.448 3.960 0.000 0.000 0.290 162 G C -1.302 173.667 174.900 0.115 0.000 1.442 162 G CA -0.070 45.117 45.100 0.144 0.000 0.792 162 G HN -0.081 nan 8.290 nan 0.000 0.491 163 T N -1.898 112.717 114.554 0.102 0.000 2.636 163 T HA 0.772 5.122 4.350 0.000 0.000 0.298 163 T C -1.687 173.062 174.700 0.081 0.000 1.849 163 T CA 0.745 62.897 62.100 0.087 0.000 0.963 163 T CB 0.911 69.822 68.868 0.071 0.000 1.907 163 T HN 2.421 nan 8.240 nan 0.000 0.496 164 A N 1.167 124.029 122.820 0.071 0.000 2.594 164 A HA 0.880 5.200 4.320 0.000 0.000 0.295 164 A C -1.315 176.302 177.584 0.055 0.000 1.071 164 A CA -0.619 51.455 52.037 0.063 0.000 0.685 164 A CB 1.048 20.085 19.000 0.062 0.000 1.285 164 A HN 1.393 nan 8.150 nan 0.000 0.405 165 I N -1.544 119.057 120.570 0.052 0.000 3.095 165 I HA 0.973 5.143 4.170 0.000 0.000 0.310 165 I C 0.287 176.432 176.117 0.047 0.000 1.196 165 I CA -0.416 60.913 61.300 0.048 0.000 0.985 165 I CB 2.096 40.127 38.000 0.051 0.000 1.250 165 I HN 2.076 nan 8.210 nan 0.000 0.446 166 G N 1.857 110.683 108.800 0.043 0.000 2.409 166 G HA2 0.360 4.320 3.960 0.000 0.000 0.421 166 G HA3 0.360 4.320 3.960 0.000 0.000 0.421 166 G C -0.683 174.239 174.900 0.037 0.000 1.259 166 G CA -0.366 44.759 45.100 0.042 0.000 1.011 166 G HN 1.520 nan 8.290 nan 0.000 0.497 167 A N -0.262 122.579 122.820 0.035 0.000 2.450 167 A HA 0.675 4.995 4.320 0.000 0.000 0.255 167 A C 1.431 179.033 177.584 0.030 0.000 1.096 167 A CA 1.331 53.386 52.037 0.031 0.000 0.778 167 A CB -0.300 18.717 19.000 0.028 0.000 1.031 167 A HN 1.964 nan 8.150 nan 0.000 0.494 168 R N 0.902 121.419 120.500 0.029 0.000 4.000 168 R HA -0.241 4.099 4.340 0.000 0.000 0.362 168 R C 1.505 177.824 176.300 0.031 0.000 1.183 168 R CA 1.102 57.219 56.100 0.028 0.000 1.011 168 R CB -2.660 27.654 30.300 0.024 0.000 1.501 168 R HN 1.093 nan 8.270 nan 0.000 0.553 169 S N 0.124 115.845 115.700 0.035 0.000 2.402 169 S HA -0.312 4.158 4.470 0.000 0.000 0.233 169 S C 1.767 176.394 174.600 0.045 0.000 1.030 169 S CA 1.418 59.641 58.200 0.039 0.000 1.003 169 S CB -0.086 63.139 63.200 0.042 0.000 0.813 169 S HN 0.402 nan 8.310 nan 0.000 0.477 170 Q N 2.255 122.081 119.800 0.043 0.000 2.197 170 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 170 Q C 1.978 178.010 176.000 0.055 0.000 0.984 170 Q CA 1.982 57.813 55.803 0.047 0.000 0.869 170 Q CB -1.402 27.360 28.738 0.040 0.000 0.906 170 Q HN 0.641 nan 8.270 nan 0.000 0.426 171 G N -0.115 108.715 108.800 0.049 0.000 2.524 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 171 G C 1.488 176.438 174.900 0.084 0.000 1.239 171 G CA 1.475 46.609 45.100 0.056 0.000 0.798 171 G HN 0.565 nan 8.290 nan 0.000 0.557 172 A N 0.505 123.363 122.820 0.063 0.000 1.948 172 A HA -0.141 4.179 4.320 0.000 0.000 0.220 172 A C 2.242 179.922 177.584 0.160 0.000 1.177 172 A CA 2.407 54.496 52.037 0.086 0.000 0.636 172 A CB -0.478 18.548 19.000 0.042 0.000 0.815 172 A HN 0.443 nan 8.150 nan 0.000 0.449 173 K N -1.193 119.276 120.400 0.114 0.000 2.057 173 K HA -0.117 4.203 4.320 0.000 0.000 0.207 173 K C 2.038 178.702 176.600 0.107 0.000 1.049 173 K CA 1.790 58.141 56.287 0.107 0.000 0.931 173 K CB -0.262 32.284 32.500 0.076 0.000 0.714 173 K HN 0.487 nan 8.250 nan 0.000 0.440 174 T N 0.043 114.659 114.554 0.103 0.000 2.821 174 T HA -0.178 4.172 4.350 0.000 0.000 0.267 174 T C 1.418 176.171 174.700 0.088 0.000 1.046 174 T CA 1.373 63.521 62.100 0.080 0.000 1.139 174 T CB -0.434 68.477 68.868 0.072 0.000 0.871 174 T HN 0.373 nan 8.240 nan 0.000 0.454 175 Y N 1.952 122.265 120.300 0.021 0.000 2.128 175 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 175 Y C 1.960 177.872 175.900 0.020 0.000 1.154 175 Y CA 1.273 59.384 58.100 0.019 0.000 1.149 175 Y CB -0.545 37.926 38.460 0.019 0.000 0.976 175 Y HN 0.113 nan 8.280 nan 0.000 0.505 176 L N 0.213 121.486 121.223 0.083 0.000 2.093 176 L HA -0.192 4.148 4.340 0.000 0.000 0.208 176 L C 2.502 179.328 176.870 -0.075 0.000 1.085 176 L CA 1.825 56.657 54.840 -0.014 0.000 0.755 176 L CB -0.593 41.549 42.059 0.140 0.000 0.904 176 L HN 0.296 nan 8.230 nan 0.000 0.435 177 E N -0.303 119.883 120.200 -0.022 0.000 2.333 177 E HA -0.207 4.143 4.350 0.000 0.000 0.198 177 E C 2.308 178.866 176.600 -0.070 0.000 1.007 177 E CA 0.524 56.912 56.400 -0.020 0.000 0.845 177 E CB 0.236 29.944 29.700 0.013 0.000 0.766 177 E HN 0.194 nan 8.360 nan 0.000 0.507 178 R N -0.526 119.894 120.500 -0.134 0.000 2.074 178 R HA 0.047 4.387 4.340 0.000 0.000 0.218 178 R C 1.828 177.995 176.300 -0.222 0.000 1.137 178 R CA 1.398 57.402 56.100 -0.160 0.000 0.998 178 R CB -0.485 29.714 30.300 -0.167 0.000 0.895 178 R HN 0.088 nan 8.270 nan 0.000 0.442 179 T N 2.575 116.900 114.554 -0.381 0.000 3.098 179 T HA -0.047 4.303 4.350 0.000 0.000 0.266 179 T C 1.069 175.647 174.700 -0.203 0.000 1.145 179 T CA -0.127 61.757 62.100 -0.361 0.000 1.092 179 T CB -0.347 68.146 68.868 -0.625 0.000 0.908 179 T HN -0.018 nan 8.240 nan 0.000 0.526 184 G N 2.014 110.838 108.800 0.039 0.000 2.189 184 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 184 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 184 G C 0.199 175.060 174.900 -0.065 0.000 0.975 184 G CA 0.545 45.657 45.100 0.020 0.000 0.644 184 G HN 0.623 nan 8.290 nan 0.000 0.537 185 N N 0.218 118.833 118.700 -0.142 0.000 2.648 185 N HA 0.390 5.130 4.740 0.000 0.000 0.261 185 N C -0.996 174.378 175.510 -0.226 0.000 1.138 185 N CA -1.415 51.550 53.050 -0.142 0.000 0.804 185 N CB 1.669 40.114 38.487 -0.069 0.000 1.237 185 N HN 0.020 nan 8.380 nan 0.000 0.532 186 P HA -0.131 nan 4.420 nan 0.000 0.214 186 P C 0.427 177.688 177.300 -0.064 0.000 1.162 186 P CA 1.196 64.123 63.100 -0.288 0.000 0.879 186 P CB 0.408 31.977 31.700 -0.218 0.000 0.786 187 D N -0.073 120.333 120.400 0.010 0.000 2.172 187 D HA -0.184 4.456 4.640 0.000 0.000 0.196 187 D C 1.957 178.328 176.300 0.119 0.000 0.999 187 D CA 1.132 55.213 54.000 0.135 0.000 0.856 187 D CB -0.232 40.593 40.800 0.040 0.000 0.934 187 D HN 0.229 nan 8.370 nan 0.000 0.453 188 E N 0.662 120.879 120.200 0.029 0.000 2.047 188 E HA -0.057 4.293 4.350 0.000 0.000 0.191 188 E C 2.472 179.093 176.600 0.035 0.000 0.987 188 E CA 0.034 56.451 56.400 0.028 0.000 0.799 188 E CB -0.460 29.240 29.700 -0.000 0.000 0.752 188 E HN 0.332 nan 8.360 nan 0.000 0.449 189 L N 0.631 121.855 121.223 0.002 0.000 2.042 189 L HA -0.185 4.155 4.340 0.000 0.000 0.210 189 L C 2.411 179.293 176.870 0.020 0.000 1.076 189 L CA 0.942 55.789 54.840 0.011 0.000 0.749 189 L CB -0.238 41.812 42.059 -0.014 0.000 0.893 189 L HN 0.140 nan 8.230 nan 0.000 0.432 190 I N -0.413 120.160 120.570 0.005 0.000 2.142 190 I HA -0.346 3.824 4.170 0.000 0.000 0.240 190 I C 2.517 178.632 176.117 -0.004 0.000 1.078 190 I CA 1.373 62.632 61.300 -0.069 0.000 1.343 190 I CB -0.336 37.504 38.000 -0.266 0.000 1.046 190 I HN 0.204 nan 8.210 nan 0.000 0.405 191 K N 0.958 121.432 120.400 0.123 0.000 2.074 191 K HA -0.205 4.115 4.320 0.000 0.000 0.209 191 K C 2.205 178.850 176.600 0.074 0.000 1.048 191 K CA 1.713 58.083 56.287 0.139 0.000 0.926 191 K CB -0.331 32.251 32.500 0.136 0.000 0.713 191 K HN 0.338 nan 8.250 nan 0.000 0.444 192 A N 0.863 123.732 122.820 0.082 0.000 2.019 192 A HA -0.096 4.224 4.320 0.000 0.000 0.219 192 A C 2.277 179.927 177.584 0.110 0.000 1.164 192 A CA 1.908 54.019 52.037 0.122 0.000 0.644 192 A CB -0.835 18.239 19.000 0.123 0.000 0.805 192 A HN 0.466 nan 8.150 nan 0.000 0.449 193 G N -0.775 108.056 108.800 0.051 0.000 2.395 193 G HA2 0.000 3.960 3.960 0.000 0.000 0.214 193 G HA3 0.000 3.960 3.960 0.000 0.000 0.214 193 G C 1.450 176.331 174.900 -0.032 0.000 1.177 193 G CA 0.974 46.088 45.100 0.024 0.000 0.794 193 G HN 0.277 nan 8.290 nan 0.000 0.532 194 V N 0.902 120.793 119.914 -0.039 0.000 2.392 194 V HA -0.195 3.925 4.120 0.000 0.000 0.249 194 V C 2.556 178.591 176.094 -0.099 0.000 1.059 194 V CA 2.284 64.554 62.300 -0.051 0.000 1.051 194 V CB -0.352 31.466 31.823 -0.009 0.000 0.658 194 V HN 0.567 nan 8.190 nan 0.000 0.455 195 E N 0.103 120.226 120.200 -0.128 0.000 2.106 195 E HA -0.175 4.175 4.350 0.000 0.000 0.192 195 E C 2.235 178.474 176.600 -0.602 0.000 0.984 195 E CA 1.167 57.405 56.400 -0.271 0.000 0.806 195 E CB -0.201 29.387 29.700 -0.187 0.000 0.750 195 E HN 0.584 nan 8.360 nan 0.000 0.458 196 A N 1.089 123.554 122.820 -0.591 0.000 1.898 196 A HA -0.126 4.194 4.320 0.000 0.000 0.216 196 A C 2.196 179.624 177.584 -0.261 0.000 1.181 196 A CA 1.015 52.686 52.037 -0.610 0.000 0.620 196 A CB -0.532 18.455 19.000 -0.022 0.000 0.819 196 A HN 0.448 nan 8.150 nan 0.000 0.442 197 I N 0.645 121.126 120.570 -0.149 0.000 2.252 197 I HA -0.220 3.950 4.170 0.000 0.000 0.245 197 I C 2.470 178.538 176.117 -0.082 0.000 1.102 197 I CA 1.712 62.966 61.300 -0.076 0.000 1.385 197 I CB -0.040 37.933 38.000 -0.044 0.000 1.064 197 I HN 0.444 nan 8.210 nan 0.000 0.414 198 S N -0.388 115.245 115.700 -0.112 0.000 2.500 198 S HA -0.216 4.254 4.470 0.000 0.000 0.239 198 S C 1.686 176.234 174.600 -0.087 0.000 0.989 198 S CA 0.652 58.800 58.200 -0.085 0.000 0.951 198 S CB -0.331 62.817 63.200 -0.086 0.000 0.759 198 S HN 0.456 nan 8.310 nan 0.000 0.523 199 Q N 1.098 120.823 119.800 -0.126 0.000 2.482 199 Q HA 0.266 4.606 4.340 0.000 0.000 0.209 199 Q C 1.025 177.010 176.000 -0.026 0.000 0.961 199 Q CA 0.409 56.162 55.803 -0.083 0.000 0.945 199 Q CB -0.186 28.488 28.738 -0.107 0.000 1.012 199 Q HN 0.544 nan 8.270 nan 0.000 0.515 200 S N -1.248 114.438 115.700 -0.023 0.000 2.701 200 S HA 0.298 4.768 4.470 0.000 0.000 0.242 200 S C 0.125 174.727 174.600 0.003 0.000 1.025 200 S CA -0.346 57.854 58.200 0.000 0.000 1.016 200 S CB 0.524 63.729 63.200 0.008 0.000 0.977 200 S HN 0.211 nan 8.310 nan 0.000 0.546 201 L N 1.178 122.398 121.223 -0.005 0.000 2.475 201 L HA 0.439 4.779 4.340 0.000 0.000 0.250 201 L C 1.470 178.345 176.870 0.007 0.000 1.224 201 L CA 0.102 54.943 54.840 0.002 0.000 0.821 201 L CB 0.304 42.360 42.059 -0.005 0.000 1.141 201 L HN 0.200 nan 8.230 nan 0.000 0.494 202 R N -0.934 119.573 120.500 0.011 0.000 1.927 202 R HA -0.105 4.235 4.340 0.000 0.000 0.029 202 R C 1.046 177.354 176.300 0.014 0.000 0.821 202 R CA 0.614 56.721 56.100 0.012 0.000 3.429 202 R CB -0.694 29.614 30.300 0.014 0.000 0.847 202 R HN 0.747 nan 8.270 nan 0.000 0.568 203 D N 0.669 121.080 120.400 0.018 0.000 2.077 203 D HA -0.096 4.544 4.640 0.000 0.000 0.197 203 D C 0.454 176.768 176.300 0.023 0.000 0.983 203 D CA 1.953 55.967 54.000 0.022 0.000 0.841 203 D CB 0.269 41.086 40.800 0.028 0.000 0.992 203 D HN 0.496 nan 8.370 nan 0.000 0.450 211 S N 4.546 120.235 115.700 -0.018 0.000 2.614 211 S HA 0.895 5.365 4.470 0.000 0.000 0.288 211 S C -1.160 173.426 174.600 -0.024 0.000 1.137 211 S CA -0.437 57.759 58.200 -0.006 0.000 0.992 211 S CB 0.726 63.934 63.200 0.013 0.000 1.026 211 S HN 0.540 nan 8.310 nan 0.000 0.486 212 I N 3.089 123.641 120.570 -0.030 0.000 2.689 212 I HA 0.801 4.971 4.170 0.000 0.000 0.299 212 I C -0.277 175.768 176.117 -0.120 0.000 1.059 212 I CA -0.966 60.293 61.300 -0.068 0.000 1.055 212 I CB 2.204 40.134 38.000 -0.117 0.000 1.243 212 I HN 0.722 nan 8.210 nan 0.000 0.425 213 A N 6.073 128.775 122.820 -0.196 0.000 2.486 213 A HA 0.886 5.206 4.320 0.000 0.000 0.300 213 A C -1.395 175.938 177.584 -0.419 0.000 1.048 213 A CA -0.464 51.305 52.037 -0.447 0.000 0.696 213 A CB 1.907 20.603 19.000 -0.507 0.000 1.278 213 A HN 0.733 nan 8.150 nan 0.000 0.405 214 I N 1.347 121.595 120.570 -0.536 0.000 2.969 214 I HA 0.812 4.982 4.170 0.000 0.000 0.307 214 I C -1.664 174.280 176.117 -0.288 0.000 1.149 214 I CA -1.003 60.135 61.300 -0.269 0.000 1.008 214 I CB 2.204 40.185 38.000 -0.032 0.000 1.232 214 I HN 0.692 nan 8.210 nan 0.000 0.435 215 V N 5.214 125.083 119.914 -0.074 0.000 3.048 215 V HA 1.004 5.124 4.120 0.000 0.000 0.303 215 V C -0.690 175.339 176.094 -0.109 0.000 1.214 215 V CA 0.507 62.801 62.300 -0.011 0.000 0.984 215 V CB 1.812 33.747 31.823 0.187 0.000 1.054 215 V HN 1.077 nan 8.190 nan 0.000 0.430 216 G N 3.342 111.955 108.800 -0.311 0.000 2.441 216 G HA2 0.303 4.263 3.960 0.000 0.000 0.294 216 G HA3 0.303 4.263 3.960 0.000 0.000 0.294 216 G C -0.031 174.205 174.900 -1.107 0.000 1.393 216 G CA 0.080 44.653 45.100 -0.877 0.000 0.796 216 G HN 0.959 nan 8.290 nan 0.000 0.494 217 K N -1.105 118.281 120.400 -1.691 0.000 2.127 217 K HA -0.252 4.068 4.320 0.000 0.000 0.222 217 K C 0.310 176.665 176.600 -0.409 0.000 1.034 217 K CA 2.615 58.280 56.287 -1.037 0.000 0.955 217 K CB -0.035 32.167 32.500 -0.496 0.000 0.786 217 K HN 0.352 nan 8.250 nan 0.000 0.465 218 D N -0.638 119.576 120.400 -0.309 0.000 2.895 218 D HA 0.165 4.805 4.640 0.000 0.000 0.350 218 D C -1.317 174.929 176.300 -0.089 0.000 1.389 218 D CA 0.070 53.996 54.000 -0.124 0.000 0.812 218 D CB 1.380 42.148 40.800 -0.053 0.000 1.164 218 D HN 0.029 nan 8.370 nan 0.000 0.455 219 T N 2.054 116.523 114.554 -0.141 0.000 2.985 219 T HA 0.333 4.683 4.350 0.000 0.000 0.315 219 T C -2.729 171.954 174.700 -0.029 0.000 1.001 219 T CA -1.236 60.827 62.100 -0.062 0.000 1.016 219 T CB 2.702 71.539 68.868 -0.052 0.000 0.993 219 T HN -0.088 nan 8.240 nan 0.000 0.454 220 P HA 0.186 nan 4.420 nan 0.000 0.271 220 P C -0.072 177.272 177.300 0.074 0.000 1.216 220 P CA -0.638 62.505 63.100 0.072 0.000 0.776 220 P CB 0.588 32.329 31.700 0.069 0.000 0.881 221 F N 3.830 123.767 119.950 -0.021 0.000 2.514 221 F HA 0.042 4.569 4.527 0.000 0.000 0.399 221 F C 0.242 175.983 175.800 -0.099 0.000 1.011 221 F CA 1.061 59.028 58.000 -0.055 0.000 1.109 221 F CB -0.272 38.695 39.000 -0.055 0.000 0.980 221 F HN 0.285 nan 8.300 nan 0.000 0.538 222 T N 5.332 119.605 114.554 -0.469 0.000 2.900 222 T HA 0.688 5.038 4.350 0.000 0.000 0.295 222 T C -0.486 173.747 174.700 -0.779 0.000 1.044 222 T CA -0.935 60.895 62.100 -0.451 0.000 0.995 222 T CB 1.637 70.267 68.868 -0.397 0.000 1.072 222 T HN 0.451 nan 8.240 nan 0.000 0.473 223 I N 2.391 122.635 120.570 -0.543 0.000 2.377 223 I HA 0.414 4.584 4.170 0.000 0.000 0.293 223 I C -1.066 174.785 176.117 -0.444 0.000 0.987 223 I CA -1.098 59.926 61.300 -0.461 0.000 1.185 223 I CB 1.194 39.110 38.000 -0.140 0.000 1.341 223 I HN 0.611 nan 8.210 nan 0.000 0.455 224 Y N 3.867 124.114 120.300 -0.089 0.000 2.335 224 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 224 Y C -0.238 175.634 175.900 -0.047 0.000 0.977 224 Y CA -1.065 57.000 58.100 -0.058 0.000 1.114 224 Y CB 1.107 39.523 38.460 -0.074 0.000 1.182 224 Y HN 0.427 nan 8.280 nan 0.000 0.463 225 D N 1.198 121.680 120.400 0.137 0.000 2.732 225 D HA 0.500 5.140 4.640 0.000 0.000 0.229 225 D C 0.503 176.834 176.300 0.052 0.000 1.152 225 D CA 0.364 54.403 54.000 0.066 0.000 0.854 225 D CB 2.585 43.411 40.800 0.043 0.000 1.590 225 D HN 0.721 nan 8.370 nan 0.000 0.468 226 G N 2.556 111.366 108.800 0.016 0.000 2.550 226 G HA2 -0.375 3.585 3.960 0.000 0.000 0.277 226 G HA3 -0.375 3.585 3.960 0.000 0.000 0.277 226 G C 0.990 175.898 174.900 0.013 0.000 1.190 226 G CA 0.923 46.024 45.100 0.002 0.000 0.971 226 G HN 0.521 nan 8.290 nan 0.000 0.559 227 E N 0.394 120.601 120.200 0.011 0.000 2.208 227 E HA -0.016 4.334 4.350 0.000 0.000 0.202 227 E C 2.681 179.288 176.600 0.012 0.000 1.014 227 E CA 2.828 59.232 56.400 0.007 0.000 0.819 227 E CB -0.959 28.744 29.700 0.006 0.000 0.735 227 E HN 1.459 nan 8.360 nan 0.000 0.469 228 A N 0.757 123.597 122.820 0.032 0.000 2.121 228 A HA -0.039 4.281 4.320 0.000 0.000 0.218 228 A C 2.225 179.832 177.584 0.039 0.000 1.154 228 A CA 1.453 53.504 52.037 0.023 0.000 0.679 228 A CB -0.428 18.634 19.000 0.104 0.000 0.795 228 A HN 0.322 nan 8.150 nan 0.000 0.458 229 V N -4.569 115.393 119.914 0.080 0.000 3.643 229 V HA 0.480 4.600 4.120 0.000 0.000 0.280 229 V C 2.052 178.248 176.094 0.169 0.000 1.351 229 V CA 0.657 63.053 62.300 0.159 0.000 1.073 229 V CB -0.699 31.162 31.823 0.064 0.000 0.863 229 V HN 0.387 nan 8.190 nan 0.000 0.436 230 A N 2.831 125.689 122.820 0.063 0.000 1.903 230 A HA -0.261 4.059 4.320 0.000 0.000 0.219 230 A C 2.108 179.684 177.584 -0.013 0.000 1.191 230 A CA 2.561 54.607 52.037 0.015 0.000 0.638 230 A CB -0.684 18.308 19.000 -0.014 0.000 0.823 230 A HN 0.711 nan 8.150 nan 0.000 0.451 231 K N -1.015 119.338 120.400 -0.078 0.000 2.664 231 K HA -0.094 4.226 4.320 0.000 0.000 0.193 231 K C 0.173 176.520 176.600 -0.423 0.000 1.028 231 K CA 1.160 57.293 56.287 -0.257 0.000 1.005 231 K CB -0.525 31.750 32.500 -0.374 0.000 0.815 231 K HN 0.651 nan 8.250 nan 0.000 0.496 232 Y N -0.035 120.228 120.300 -0.062 0.000 2.432 232 Y HA 0.363 4.913 4.550 0.000 0.000 0.252 232 Y C 1.071 176.944 175.900 -0.045 0.000 1.097 232 Y CA -0.772 57.296 58.100 -0.053 0.000 1.250 232 Y CB 0.550 38.978 38.460 -0.053 0.000 1.245 232 Y HN -0.135 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.618 120.570 0.080 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.034 0.000 1.566 233 I CB 0.000 38.008 38.000 0.013 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494