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 2x1s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN XXXXXXXXSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAGNAD AXXXXXXXLA SLKDFGVNWI VLGHSERRWY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LAGXXXLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.024 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 K N 1.858 122.275 120.400 0.027 0.000 2.469 3 K HA 0.307 4.534 4.320 -0.156 0.000 0.274 3 K C -1.847 174.789 176.600 0.060 0.000 0.983 3 K CA -0.886 55.421 56.287 0.033 0.000 0.974 3 K CB -0.055 32.463 32.500 0.030 0.000 0.913 3 K HN 0.509 nan 8.250 nan 0.000 0.493 4 P HA -0.079 nan 4.420 nan 0.000 0.274 4 P C -0.829 176.529 177.300 0.096 0.000 1.260 4 P CA -0.374 62.770 63.100 0.074 0.000 0.793 4 P CB 0.425 32.170 31.700 0.075 0.000 1.048 5 Q N 1.179 121.034 119.800 0.090 0.000 2.269 5 Q HA 0.043 4.289 4.340 -0.156 0.000 0.300 5 Q C -1.846 174.217 176.000 0.105 0.000 1.070 5 Q CA -1.113 54.744 55.803 0.090 0.000 0.957 5 Q CB 0.035 28.817 28.738 0.074 0.000 1.131 5 Q HN 0.255 nan 8.270 nan 0.000 0.377 6 P HA 0.174 nan 4.420 nan 0.000 0.274 6 P C -0.656 176.668 177.300 0.041 0.000 1.246 6 P CA 0.103 63.277 63.100 0.123 0.000 0.795 6 P CB 0.855 32.628 31.700 0.121 0.000 1.006 7 I N 0.085 120.681 120.570 0.042 0.000 2.608 7 I HA 0.541 4.617 4.170 -0.156 0.000 0.295 7 I C -0.299 175.815 176.117 -0.005 0.000 1.049 7 I CA -1.052 60.246 61.300 -0.003 0.000 1.063 7 I CB 2.210 40.250 38.000 0.066 0.000 1.248 7 I HN 0.300 nan 8.210 nan 0.000 0.424 8 A N 4.739 127.522 122.820 -0.062 0.000 2.311 8 A HA 0.888 5.115 4.320 -0.156 0.000 0.306 8 A C -0.712 176.986 177.584 0.190 0.000 1.189 8 A CA -0.468 51.596 52.037 0.044 0.000 0.791 8 A CB 1.182 20.056 19.000 -0.209 0.000 1.172 8 A HN 0.773 nan 8.150 nan 0.000 0.481 9 A N 1.792 124.780 122.820 0.280 0.000 2.355 9 A HA 0.852 5.078 4.320 -0.156 0.000 0.317 9 A C 0.019 177.608 177.584 0.008 0.000 1.094 9 A CA 0.014 52.124 52.037 0.123 0.000 0.764 9 A CB 1.216 20.249 19.000 0.055 0.000 1.230 9 A HN 2.121 nan 8.150 nan 0.000 0.448 10 A N 2.359 124.950 122.820 -0.382 0.000 2.304 10 A HA 0.695 4.921 4.320 -0.156 0.000 0.323 10 A C -0.184 177.249 177.584 -0.252 0.000 1.195 10 A CA -0.565 51.127 52.037 -0.574 0.000 0.826 10 A CB 0.579 18.900 19.000 -1.132 0.000 1.184 10 A HN 0.941 nan 8.150 nan 0.000 0.496 21 L N 2.158 123.298 121.223 -0.139 0.000 2.291 21 L HA 0.386 4.632 4.340 -0.156 0.000 0.214 21 L C 2.207 178.981 176.870 -0.161 0.000 1.120 21 L CA 2.070 56.809 54.840 -0.170 0.000 0.799 21 L CB -0.524 41.419 42.059 -0.193 0.000 0.925 21 L HN 0.493 nan 8.230 nan 0.000 0.446 22 S N -0.765 114.861 115.700 -0.124 0.000 2.377 22 S HA -0.122 4.254 4.470 -0.156 0.000 0.223 22 S C 1.815 176.339 174.600 -0.127 0.000 1.030 22 S CA 1.152 59.288 58.200 -0.107 0.000 0.970 22 S CB -0.149 63.007 63.200 -0.073 0.000 0.830 22 S HN 0.626 nan 8.310 nan 0.000 0.473 23 E N 0.315 120.439 120.200 -0.128 0.000 2.150 23 E HA -0.093 4.164 4.350 -0.156 0.000 0.193 23 E C 1.928 178.403 176.600 -0.209 0.000 0.985 23 E CA 0.878 57.198 56.400 -0.133 0.000 0.814 23 E CB -0.157 29.480 29.700 -0.105 0.000 0.752 23 E HN 0.317 nan 8.360 nan 0.000 0.466 24 L N 0.970 122.027 121.223 -0.277 0.000 2.027 24 L HA -0.127 4.120 4.340 -0.156 0.000 0.206 24 L C 2.051 178.498 176.870 -0.705 0.000 1.074 24 L CA 1.444 55.984 54.840 -0.501 0.000 0.745 24 L CB -0.232 41.548 42.059 -0.464 0.000 0.898 24 L HN 0.130 nan 8.230 nan 0.000 0.433 25 I N -0.575 119.742 120.570 -0.423 0.000 2.286 25 I HA -0.306 3.771 4.170 -0.156 0.000 0.248 25 I C 1.956 177.948 176.117 -0.208 0.000 1.115 25 I CA 1.194 62.321 61.300 -0.289 0.000 1.392 25 I CB -0.534 37.377 38.000 -0.147 0.000 1.065 25 I HN 0.278 nan 8.210 nan 0.000 0.418 26 D N 0.836 121.131 120.400 -0.175 0.000 2.104 26 D HA -0.205 4.342 4.640 -0.156 0.000 0.194 26 D C 1.990 178.237 176.300 -0.089 0.000 0.994 26 D CA 1.198 55.133 54.000 -0.108 0.000 0.830 26 D CB -0.380 40.365 40.800 -0.091 0.000 0.959 26 D HN 0.202 nan 8.370 nan 0.000 0.452 27 L N -0.015 121.117 121.223 -0.152 0.000 2.046 27 L HA -0.133 4.114 4.340 -0.156 0.000 0.208 27 L C 1.971 178.900 176.870 0.100 0.000 1.077 27 L CA 1.534 56.337 54.840 -0.061 0.000 0.747 27 L CB -0.592 41.399 42.059 -0.114 0.000 0.896 27 L HN -0.129 nan 8.230 nan 0.000 0.432 28 F N 0.304 120.223 119.950 -0.052 0.000 2.102 28 F HA -0.149 4.285 4.527 -0.155 0.000 0.298 28 F C 2.467 178.212 175.800 -0.093 0.000 1.105 28 F CA 1.021 58.945 58.000 -0.126 0.000 1.239 28 F CB -1.661 37.096 39.000 -0.406 0.000 0.991 28 F HN 0.231 nan 8.300 nan 0.000 0.474 29 N N 0.136 118.883 118.700 0.078 0.000 2.205 29 N HA -0.154 4.492 4.740 -0.156 0.000 0.186 29 N C 1.868 177.431 175.510 0.089 0.000 1.015 29 N CA 1.568 54.655 53.050 0.063 0.000 0.862 29 N CB -0.540 37.943 38.487 -0.007 0.000 0.986 29 N HN 0.333 nan 8.380 nan 0.000 0.429 30 S N -1.630 114.124 115.700 0.091 0.000 2.575 30 S HA 0.117 4.494 4.470 -0.156 0.000 0.215 30 S C 0.568 175.236 174.600 0.114 0.000 0.966 30 S CA -0.340 57.903 58.200 0.072 0.000 0.911 30 S CB -0.046 63.181 63.200 0.044 0.000 0.780 30 S HN -0.049 nan 8.310 nan 0.000 0.514 31 T N 3.170 117.843 114.554 0.199 0.000 2.749 31 T HA 0.378 4.634 4.350 -0.156 0.000 0.295 31 T C -0.248 174.603 174.700 0.252 0.000 0.936 31 T CA -0.194 62.031 62.100 0.208 0.000 1.060 31 T CB 1.180 70.185 68.868 0.228 0.000 0.904 31 T HN 0.225 nan 8.240 nan 0.000 0.500 32 S N 3.568 119.364 115.700 0.160 0.000 2.474 32 S HA 0.377 4.754 4.470 -0.156 0.000 0.276 32 S C 0.199 174.887 174.600 0.148 0.000 1.227 32 S CA -0.599 57.690 58.200 0.148 0.000 1.050 32 S CB 0.028 63.276 63.200 0.081 0.000 0.939 32 S HN 0.510 nan 8.310 nan 0.000 0.490 33 I N 3.752 124.426 120.570 0.172 0.000 2.354 33 I HA 0.279 4.355 4.170 -0.156 0.000 0.286 33 I C 0.297 176.452 176.117 0.064 0.000 1.007 33 I CA -0.432 60.916 61.300 0.079 0.000 1.167 33 I CB 1.006 38.990 38.000 -0.027 0.000 1.320 33 I HN 0.517 nan 8.210 nan 0.000 0.458 34 N N 6.403 125.171 118.700 0.113 0.000 2.376 34 N HA 0.101 4.747 4.740 -0.156 0.000 0.249 34 N C -0.347 175.271 175.510 0.180 0.000 1.140 34 N CA 0.022 53.140 53.050 0.114 0.000 0.870 34 N CB 0.026 38.569 38.487 0.092 0.000 1.124 34 N HN 0.663 nan 8.380 nan 0.000 0.505 35 H N -2.349 116.712 119.070 -0.015 0.000 2.960 35 H HA 0.278 4.740 4.556 -0.156 0.000 0.323 35 H C -1.510 173.803 175.328 -0.025 0.000 1.326 35 H CA -0.681 55.355 56.048 -0.021 0.000 1.124 35 H CB 0.614 30.353 29.762 -0.038 0.000 1.853 35 H HN -0.219 nan 8.280 nan 0.000 0.536 36 D N 0.923 121.294 120.400 -0.048 0.000 2.336 36 D HA 0.382 4.928 4.640 -0.156 0.000 0.249 36 D C -0.829 175.352 176.300 -0.198 0.000 1.213 36 D CA 0.041 53.978 54.000 -0.106 0.000 0.870 36 D CB 0.273 41.074 40.800 0.002 0.000 1.076 36 D HN 0.494 nan 8.370 nan 0.000 0.483 37 V N 3.734 123.466 119.914 -0.303 0.000 2.891 37 V HA 0.351 4.377 4.120 -0.156 0.000 0.304 37 V C -1.637 174.301 176.094 -0.261 0.000 1.171 37 V CA -0.800 61.332 62.300 -0.280 0.000 0.943 37 V CB 2.166 33.729 31.823 -0.433 0.000 1.037 37 V HN 0.489 nan 8.190 nan 0.000 0.427 38 Q N 4.893 124.574 119.800 -0.198 0.000 2.322 38 Q HA 0.533 4.780 4.340 -0.156 0.000 0.256 38 Q C -0.856 174.911 176.000 -0.388 0.000 0.960 38 Q CA 0.036 55.690 55.803 -0.248 0.000 0.934 38 Q CB 0.839 29.495 28.738 -0.137 0.000 1.200 38 Q HN 0.903 nan 8.270 nan 0.000 0.435 39 C N 3.382 122.333 119.300 -0.582 0.000 2.358 39 C HA 0.836 5.202 4.460 -0.156 0.000 0.342 39 C C -0.475 174.125 174.990 -0.651 0.000 1.234 39 C CA -0.794 57.756 59.018 -0.780 0.000 1.969 39 C CB 0.803 27.538 27.740 -1.675 0.000 2.346 39 C HN 0.667 nan 8.230 nan 0.000 0.525 40 V N 3.041 122.706 119.914 -0.416 0.000 2.686 40 V HA 0.502 4.528 4.120 -0.156 0.000 0.306 40 V C -0.629 175.388 176.094 -0.128 0.000 1.065 40 V CA -0.456 61.651 62.300 -0.321 0.000 0.894 40 V CB 1.873 33.465 31.823 -0.385 0.000 1.004 40 V HN 0.657 nan 8.190 nan 0.000 0.424 41 V N 3.881 123.781 119.914 -0.022 0.000 2.350 41 V HA 0.764 4.790 4.120 -0.156 0.000 0.285 41 V C 0.388 176.488 176.094 0.009 0.000 1.014 41 V CA -0.376 61.927 62.300 0.005 0.000 0.831 41 V CB 1.563 33.461 31.823 0.125 0.000 1.000 41 V HN 1.019 nan 8.190 nan 0.000 0.433 42 A N 4.544 127.351 122.820 -0.021 0.000 2.312 42 A HA 0.955 5.181 4.320 -0.156 0.000 0.326 42 A C 0.135 177.722 177.584 0.006 0.000 1.172 42 A CA -0.122 51.922 52.037 0.012 0.000 0.821 42 A CB 1.241 20.240 19.000 -0.001 0.000 1.166 42 A HN 1.144 nan 8.150 nan 0.000 0.493 43 S N 0.499 116.225 115.700 0.043 0.000 2.596 43 S HA 0.650 5.026 4.470 -0.156 0.000 0.270 43 S C -0.217 174.434 174.600 0.086 0.000 1.155 43 S CA -0.027 58.212 58.200 0.065 0.000 0.827 43 S CB 1.044 64.304 63.200 0.099 0.000 1.130 43 S HN 1.383 nan 8.310 nan 0.000 0.467 44 T N 0.707 115.328 114.554 0.112 0.000 2.900 44 T HA 0.257 4.514 4.350 -0.156 0.000 0.307 44 T C 1.101 175.853 174.700 0.086 0.000 1.065 44 T CA -0.220 61.927 62.100 0.077 0.000 1.105 44 T CB -0.343 68.554 68.868 0.048 0.000 0.979 44 T HN 0.598 nan 8.240 nan 0.000 0.544 45 F N 3.907 123.802 119.950 -0.092 0.000 2.082 45 F HA -0.174 4.261 4.527 -0.155 0.000 0.298 45 F C 2.419 178.123 175.800 -0.160 0.000 1.091 45 F CA 2.303 60.233 58.000 -0.116 0.000 1.230 45 F CB -1.088 37.840 39.000 -0.120 0.000 0.983 45 F HN 0.415 nan 8.300 nan 0.000 0.485 46 V N -0.222 119.546 119.914 -0.243 0.000 2.688 46 V HA -0.271 3.756 4.120 -0.156 0.000 0.256 46 V C 2.132 177.951 176.094 -0.458 0.000 1.084 46 V CA 2.352 64.387 62.300 -0.442 0.000 1.103 46 V CB -0.689 30.857 31.823 -0.460 0.000 0.688 46 V HN 0.481 nan 8.190 nan 0.000 0.480 47 H N -1.501 117.500 119.070 -0.115 0.000 2.648 47 H HA 0.246 4.708 4.556 -0.157 0.000 0.265 47 H C 2.121 177.404 175.328 -0.075 0.000 0.961 47 H CA 0.402 56.400 56.048 -0.083 0.000 1.185 47 H CB 0.287 30.021 29.762 -0.047 0.000 1.449 47 H HN 0.371 nan 8.280 nan 0.000 0.523 48 L N 0.656 121.869 121.223 -0.017 0.000 1.990 48 L HA -0.224 4.023 4.340 -0.156 0.000 0.213 48 L C 2.789 179.672 176.870 0.021 0.000 1.072 48 L CA 1.445 56.286 54.840 0.002 0.000 0.755 48 L CB -0.480 41.543 42.059 -0.059 0.000 0.889 48 L HN 0.226 nan 8.230 nan 0.000 0.432 49 A N 0.280 123.029 122.820 -0.120 0.000 1.917 49 A HA -0.307 3.919 4.320 -0.156 0.000 0.219 49 A C 2.231 179.873 177.584 0.097 0.000 1.182 49 A CA 2.513 54.553 52.037 0.004 0.000 0.633 49 A CB -0.560 18.358 19.000 -0.137 0.000 0.819 49 A HN 0.573 nan 8.150 nan 0.000 0.448 50 M N -0.973 118.652 119.600 0.042 0.000 2.156 50 M HA -0.017 4.369 4.480 -0.156 0.000 0.264 50 M C 1.732 178.064 176.300 0.054 0.000 1.067 50 M CA 2.716 58.043 55.300 0.045 0.000 1.131 50 M CB -1.589 31.031 32.600 0.034 0.000 1.368 50 M HN 0.087 nan 8.290 nan 0.000 0.416 51 T N 0.890 115.484 114.554 0.066 0.000 2.720 51 T HA -0.176 4.081 4.350 -0.156 0.000 0.268 51 T C 1.812 176.561 174.700 0.082 0.000 1.037 51 T CA 2.111 64.249 62.100 0.064 0.000 1.144 51 T CB -0.330 68.585 68.868 0.078 0.000 0.864 51 T HN 0.572 nan 8.240 nan 0.000 0.444 52 K N 1.043 121.522 120.400 0.131 0.000 2.155 52 K HA -0.066 4.160 4.320 -0.156 0.000 0.203 52 K C 2.626 179.268 176.600 0.070 0.000 1.052 52 K CA 1.474 57.838 56.287 0.127 0.000 0.948 52 K CB -0.106 32.529 32.500 0.225 0.000 0.728 52 K HN 0.434 nan 8.250 nan 0.000 0.448 53 E N 1.252 121.498 120.200 0.078 0.000 2.204 53 E HA -0.125 4.131 4.350 -0.156 0.000 0.194 53 E C 1.855 178.465 176.600 0.017 0.000 0.989 53 E CA 1.060 57.485 56.400 0.041 0.000 0.824 53 E CB -0.259 29.470 29.700 0.049 0.000 0.756 53 E HN 0.302 nan 8.360 nan 0.000 0.477 54 R N -1.805 118.705 120.500 0.017 0.000 2.191 54 R HA 0.224 4.471 4.340 -0.156 0.000 0.196 54 R C 0.347 176.639 176.300 -0.013 0.000 0.991 54 R CA -0.199 55.898 56.100 -0.005 0.000 1.075 54 R CB -0.126 30.165 30.300 -0.015 0.000 1.040 54 R HN 0.402 nan 8.270 nan 0.000 0.526 55 L N 2.396 123.617 121.223 -0.002 0.000 2.325 55 L HA 0.081 4.327 4.340 -0.156 0.000 0.284 55 L C 0.661 177.533 176.870 0.003 0.000 1.089 55 L CA 0.447 55.276 54.840 -0.018 0.000 0.836 55 L CB 1.197 43.254 42.059 -0.004 0.000 1.184 55 L HN 0.061 nan 8.230 nan 0.000 0.444 56 S N 2.053 117.751 115.700 -0.003 0.000 2.603 56 S HA 0.145 4.522 4.470 -0.156 0.000 0.232 56 S C 0.645 175.275 174.600 0.051 0.000 1.016 56 S CA -0.257 57.954 58.200 0.017 0.000 0.976 56 S CB -0.427 62.769 63.200 -0.007 0.000 0.921 56 S HN 0.703 nan 8.310 nan 0.000 0.516 57 H N 4.869 123.911 119.070 -0.047 0.000 2.975 57 H HA 0.213 4.675 4.556 -0.156 0.000 0.303 57 H C -1.785 173.618 175.328 0.125 0.000 1.023 57 H CA -1.004 55.057 56.048 0.022 0.000 1.473 57 H CB 1.442 31.175 29.762 -0.048 0.000 1.498 57 H HN 0.143 nan 8.280 nan 0.000 0.549 58 P HA -0.030 nan 4.420 nan 0.000 0.233 58 P C 0.536 177.987 177.300 0.252 0.000 1.167 58 P CA 0.815 64.036 63.100 0.203 0.000 0.770 58 P CB 0.394 32.143 31.700 0.081 0.000 0.837 59 K N -1.166 119.504 120.400 0.449 0.000 2.444 59 K HA 0.122 4.348 4.320 -0.156 0.000 0.193 59 K C 0.089 176.654 176.600 -0.059 0.000 1.024 59 K CA 0.171 56.543 56.287 0.141 0.000 1.077 59 K CB -0.080 32.459 32.500 0.065 0.000 0.833 59 K HN 0.152 nan 8.250 nan 0.000 0.517 60 F N 0.924 120.837 119.950 -0.062 0.000 2.450 60 F HA 0.222 4.656 4.527 -0.155 0.000 0.332 60 F C 0.311 176.041 175.800 -0.117 0.000 1.093 60 F CA -1.301 56.621 58.000 -0.130 0.000 1.003 60 F CB 1.345 40.296 39.000 -0.083 0.000 1.151 60 F HN -0.297 nan 8.300 nan 0.000 0.474 61 V N 1.089 120.951 119.914 -0.086 0.000 2.960 61 V HA 0.695 4.721 4.120 -0.156 0.000 0.315 61 V C -0.526 175.526 176.094 -0.071 0.000 1.087 61 V CA -1.068 61.163 62.300 -0.114 0.000 0.982 61 V CB 1.888 33.501 31.823 -0.349 0.000 1.039 61 V HN 0.518 nan 8.190 nan 0.000 0.437 62 I N 2.508 123.100 120.570 0.037 0.000 2.499 62 I HA 0.780 4.856 4.170 -0.156 0.000 0.296 62 I C 0.602 176.808 176.117 0.149 0.000 0.992 62 I CA 0.102 61.459 61.300 0.095 0.000 1.297 62 I CB 1.544 39.632 38.000 0.148 0.000 1.410 62 I HN 1.075 nan 8.210 nan 0.000 0.507 63 A N 4.149 127.064 122.820 0.159 0.000 2.386 63 A HA 0.917 5.144 4.320 -0.156 0.000 0.311 63 A C -0.386 177.318 177.584 0.200 0.000 1.068 63 A CA -0.546 51.640 52.037 0.249 0.000 0.743 63 A CB 1.212 20.356 19.000 0.239 0.000 1.258 63 A HN 0.813 nan 8.150 nan 0.000 0.429 64 A N 1.186 124.143 122.820 0.230 0.000 2.249 64 A HA 0.704 4.930 4.320 -0.156 0.000 0.281 64 A C -0.040 177.584 177.584 0.066 0.000 1.127 64 A CA -0.300 51.825 52.037 0.148 0.000 0.833 64 A CB 0.380 19.468 19.000 0.147 0.000 1.140 64 A HN 0.829 nan 8.150 nan 0.000 0.502 65 Q N -0.751 119.053 119.800 0.006 0.000 2.305 65 Q HA 0.443 4.689 4.340 -0.156 0.000 0.271 65 Q C -0.715 175.224 176.000 -0.102 0.000 1.046 65 Q CA -0.446 55.328 55.803 -0.047 0.000 0.798 65 Q CB 1.704 30.407 28.738 -0.059 0.000 1.286 65 Q HN 0.870 nan 8.270 nan 0.000 0.435 66 N N -0.541 118.083 118.700 -0.126 0.000 2.936 66 N HA -0.226 4.420 4.740 -0.156 0.000 0.236 66 N C -0.422 174.977 175.510 -0.184 0.000 0.930 66 N CA 0.448 53.402 53.050 -0.160 0.000 0.966 66 N CB -0.654 37.720 38.487 -0.190 0.000 1.090 66 N HN 0.685 nan 8.380 nan 0.000 0.592 67 A N 0.569 123.268 122.820 -0.201 0.000 2.520 67 A HA 0.498 4.725 4.320 -0.156 0.000 0.245 67 A C 1.306 178.762 177.584 -0.213 0.000 1.072 67 A CA 1.001 52.904 52.037 -0.223 0.000 0.761 67 A CB 0.309 19.160 19.000 -0.249 0.000 1.004 67 A HN 0.464 nan 8.150 nan 0.000 0.499 68 G N 1.519 110.210 108.800 -0.181 0.000 4.165 68 G HA2 0.182 4.048 3.960 -0.156 0.000 0.287 68 G HA3 0.182 4.048 3.960 -0.156 0.000 0.287 68 G C -0.031 174.794 174.900 -0.125 0.000 1.019 68 G CA -0.230 44.780 45.100 -0.149 0.000 0.806 68 G HN 0.694 nan 8.290 nan 0.000 0.447 69 N N 0.656 119.278 118.700 -0.130 0.000 2.354 69 N HA 0.430 5.076 4.740 -0.156 0.000 0.287 69 N C 1.304 176.763 175.510 -0.084 0.000 1.016 69 N CA 0.150 53.139 53.050 -0.101 0.000 0.871 69 N CB 2.093 40.514 38.487 -0.110 0.000 1.299 69 N HN -0.064 nan 8.380 nan 0.000 0.482 70 A N 3.297 126.082 122.820 -0.058 0.000 1.903 70 A HA -0.216 4.011 4.320 -0.156 0.000 0.219 70 A C 1.375 178.947 177.584 -0.019 0.000 1.191 70 A CA 1.764 53.781 52.037 -0.034 0.000 0.638 70 A CB -0.266 18.721 19.000 -0.022 0.000 0.823 70 A HN 0.761 nan 8.150 nan 0.000 0.451 71 D N -0.028 120.356 120.400 -0.027 0.000 2.149 71 D HA 0.163 4.709 4.640 -0.156 0.000 0.201 71 D C 1.403 177.690 176.300 -0.022 0.000 0.972 71 D CA 1.027 55.018 54.000 -0.016 0.000 0.835 71 D CB -0.610 40.177 40.800 -0.022 0.000 0.966 71 D HN 0.503 nan 8.370 nan 0.000 0.476 81 A N 0.033 122.933 122.820 0.134 0.000 1.908 81 A HA -0.236 3.991 4.320 -0.156 0.000 0.218 81 A C 2.325 179.985 177.584 0.125 0.000 1.181 81 A CA 2.682 54.791 52.037 0.120 0.000 0.627 81 A CB -0.587 18.453 19.000 0.068 0.000 0.818 81 A HN 0.393 nan 8.150 nan 0.000 0.445 82 S N -0.600 115.167 115.700 0.112 0.000 2.368 82 S HA -0.093 4.283 4.470 -0.156 0.000 0.224 82 S C 1.959 176.681 174.600 0.203 0.000 1.029 82 S CA 1.349 59.628 58.200 0.131 0.000 0.988 82 S CB -0.522 62.735 63.200 0.095 0.000 0.838 82 S HN 0.484 nan 8.310 nan 0.000 0.462 83 L N 1.141 122.504 121.223 0.234 0.000 1.990 83 L HA -0.154 4.092 4.340 -0.156 0.000 0.213 83 L C 2.872 179.916 176.870 0.290 0.000 1.072 83 L CA 1.436 56.473 54.840 0.328 0.000 0.755 83 L CB -0.527 41.789 42.059 0.429 0.000 0.889 83 L HN 0.229 nan 8.230 nan 0.000 0.432 84 K N -0.320 120.200 120.400 0.201 0.000 2.063 84 K HA -0.225 4.001 4.320 -0.156 0.000 0.208 84 K C 1.796 178.427 176.600 0.051 0.000 1.048 84 K CA 1.470 57.751 56.287 -0.010 0.000 0.928 84 K CB -0.538 31.917 32.500 -0.075 0.000 0.713 84 K HN 0.264 nan 8.250 nan 0.000 0.442 85 D N 0.086 120.552 120.400 0.110 0.000 2.144 85 D HA -0.152 4.395 4.640 -0.156 0.000 0.199 85 D C 1.503 177.883 176.300 0.133 0.000 0.984 85 D CA 0.575 54.636 54.000 0.101 0.000 0.834 85 D CB -0.119 40.749 40.800 0.113 0.000 0.955 85 D HN 0.105 nan 8.370 nan 0.000 0.465 86 F N -0.241 119.742 119.950 0.054 0.000 2.802 86 F HA 0.185 4.617 4.527 -0.158 0.000 0.300 86 F C 1.557 177.384 175.800 0.044 0.000 1.168 86 F CA 1.198 59.231 58.000 0.055 0.000 1.433 86 F CB 0.321 39.372 39.000 0.085 0.000 1.115 86 F HN 0.098 nan 8.300 nan 0.000 0.582 87 G N 0.457 109.285 108.800 0.046 0.000 2.144 87 G HA2 -0.206 3.660 3.960 -0.156 0.000 0.218 87 G HA3 -0.206 3.660 3.960 -0.156 0.000 0.218 87 G C -0.265 174.679 174.900 0.072 0.000 0.988 87 G CA 0.064 45.151 45.100 -0.022 0.000 0.659 87 G HN 0.242 nan 8.290 nan 0.000 0.522 88 V N 0.665 120.681 119.914 0.171 0.000 2.385 88 V HA 0.391 4.418 4.120 -0.156 0.000 0.269 88 V C 0.866 176.963 176.094 0.005 0.000 1.043 88 V CA 0.354 62.778 62.300 0.206 0.000 0.906 88 V CB 1.197 33.231 31.823 0.351 0.000 0.995 88 V HN 0.396 nan 8.190 nan 0.000 0.467 89 N N 2.525 121.255 118.700 0.051 0.000 2.171 89 N HA 0.197 4.843 4.740 -0.156 0.000 0.212 89 N C -0.582 174.938 175.510 0.018 0.000 1.184 89 N CA -0.230 52.701 53.050 -0.198 0.000 0.888 89 N CB 0.542 38.987 38.487 -0.070 0.000 1.038 89 N HN 0.615 nan 8.380 nan 0.000 0.517 90 W N 0.873 122.273 121.300 0.166 0.000 2.799 90 W HA 0.683 5.261 4.660 -0.138 0.000 0.349 90 W C -0.615 176.116 176.519 0.353 0.000 1.100 90 W CA -0.696 56.800 57.345 0.252 0.000 1.174 90 W CB 1.237 30.776 29.460 0.132 0.000 1.427 90 W HN -0.310 nan 8.180 nan 0.000 0.547 91 I N 1.373 122.199 120.570 0.427 0.000 2.787 91 I HA 0.425 4.502 4.170 -0.156 0.000 0.294 91 I C -1.624 174.565 176.117 0.119 0.000 1.365 91 I CA -0.917 60.497 61.300 0.189 0.000 1.029 91 I CB 1.572 39.518 38.000 -0.091 0.000 1.313 91 I HN 0.060 nan 8.210 nan 0.000 0.431 92 V N 7.327 127.284 119.914 0.072 0.000 2.427 92 V HA 0.553 4.579 4.120 -0.156 0.000 0.286 92 V C -0.241 175.847 176.094 -0.009 0.000 1.034 92 V CA -0.380 61.950 62.300 0.050 0.000 0.893 92 V CB 1.440 33.291 31.823 0.046 0.000 0.982 92 V HN 0.457 nan 8.190 nan 0.000 0.452 93 L N 3.119 124.336 121.223 -0.009 0.000 2.388 93 L HA 0.760 5.006 4.340 -0.156 0.000 0.264 93 L C 0.933 177.797 176.870 -0.010 0.000 0.998 93 L CA -0.348 54.468 54.840 -0.040 0.000 0.817 93 L CB 2.087 44.098 42.059 -0.080 0.000 1.338 93 L HN 0.837 nan 8.230 nan 0.000 0.414 94 G N 0.021 108.812 108.800 -0.015 0.000 2.143 94 G HA2 -0.254 3.612 3.960 -0.156 0.000 0.248 94 G HA3 -0.254 3.612 3.960 -0.156 0.000 0.248 94 G C 0.337 175.248 174.900 0.017 0.000 0.991 94 G CA 0.117 45.212 45.100 -0.009 0.000 0.689 94 G HN 0.781 nan 8.290 nan 0.000 0.522 95 H N 1.207 120.247 119.070 -0.051 0.000 2.929 95 H HA 0.213 4.673 4.556 -0.159 0.000 0.358 95 H C 2.252 177.564 175.328 -0.026 0.000 1.111 95 H CA 1.257 57.281 56.048 -0.040 0.000 1.409 95 H CB 0.871 30.606 29.762 -0.045 0.000 1.373 95 H HN 0.443 nan 8.280 nan 0.000 0.610 96 S N 2.984 118.430 115.700 -0.423 0.000 2.401 96 S HA -0.318 4.059 4.470 -0.156 0.000 0.236 96 S C 1.755 176.313 174.600 -0.070 0.000 1.058 96 S CA 1.719 59.860 58.200 -0.098 0.000 1.151 96 S CB -0.482 62.701 63.200 -0.029 0.000 1.049 96 S HN 0.864 nan 8.310 nan 0.000 0.432 97 E N 2.104 122.193 120.200 -0.185 0.000 2.265 97 E HA -0.172 4.084 4.350 -0.156 0.000 0.196 97 E C 1.942 178.357 176.600 -0.309 0.000 0.996 97 E CA 0.756 56.680 56.400 -0.792 0.000 0.832 97 E CB -0.511 28.880 29.700 -0.516 0.000 0.756 97 E HN 0.420 nan 8.360 nan 0.000 0.491 98 R N 0.985 121.466 120.500 -0.032 0.000 2.105 98 R HA -0.036 4.210 4.340 -0.156 0.000 0.239 98 R C 2.454 178.775 176.300 0.035 0.000 1.135 98 R CA 1.602 57.733 56.100 0.052 0.000 0.967 98 R CB -0.540 29.750 30.300 -0.017 0.000 0.861 98 R HN 0.349 nan 8.270 nan 0.000 0.442 99 R N -0.429 120.064 120.500 -0.011 0.000 2.057 99 R HA -0.005 4.242 4.340 -0.156 0.000 0.224 99 R C 2.305 178.661 176.300 0.094 0.000 1.136 99 R CA 1.293 57.419 56.100 0.044 0.000 0.968 99 R CB -0.363 29.979 30.300 0.071 0.000 0.863 99 R HN 0.441 nan 8.270 nan 0.000 0.433 100 W N -0.349 121.006 121.300 0.092 0.000 2.770 100 W HA 0.034 4.600 4.660 -0.156 0.000 0.256 100 W C 0.821 177.398 176.519 0.096 0.000 1.291 100 W CA 0.156 57.547 57.345 0.076 0.000 1.396 100 W CB -0.238 29.261 29.460 0.066 0.000 1.114 100 W HN 0.067 nan 8.180 nan 0.000 0.637 101 Y N 0.003 120.040 120.300 -0.438 0.000 2.583 101 Y HA 0.095 4.551 4.550 -0.158 0.000 0.270 101 Y C 2.353 178.014 175.900 -0.399 0.000 1.113 101 Y CA 1.031 58.819 58.100 -0.521 0.000 1.307 101 Y CB -0.985 36.785 38.460 -1.149 0.000 1.369 101 Y HN -0.264 nan 8.280 nan 0.000 0.506 102 Y N 0.440 120.677 120.300 -0.106 0.000 2.373 102 Y HA 0.149 4.606 4.550 -0.155 0.000 0.293 102 Y C 1.978 177.809 175.900 -0.114 0.000 1.129 102 Y CA 1.299 59.337 58.100 -0.103 0.000 1.226 102 Y CB -0.303 38.133 38.460 -0.040 0.000 1.000 102 Y HN 0.375 nan 8.280 nan 0.000 0.549 103 G N 0.290 109.112 108.800 0.037 0.000 2.131 103 G HA2 -0.241 3.625 3.960 -0.156 0.000 0.223 103 G HA3 -0.241 3.625 3.960 -0.156 0.000 0.223 103 G C -0.334 174.580 174.900 0.024 0.000 0.990 103 G CA -0.260 44.847 45.100 0.013 0.000 0.671 103 G HN 0.379 nan 8.290 nan 0.000 0.521 104 E N 1.970 122.190 120.200 0.033 0.000 2.299 104 E HA 0.368 4.625 4.350 -0.156 0.000 0.272 104 E C 1.252 177.857 176.600 0.009 0.000 1.043 104 E CA 0.521 56.925 56.400 0.008 0.000 0.895 104 E CB 0.607 30.302 29.700 -0.009 0.000 1.011 104 E HN 0.505 nan 8.360 nan 0.000 0.432 105 T N 0.759 115.314 114.554 0.003 0.000 2.788 105 T HA 0.084 4.341 4.350 -0.156 0.000 0.280 105 T C 1.124 175.824 174.700 -0.000 0.000 0.984 105 T CA -0.802 61.302 62.100 0.006 0.000 0.972 105 T CB 0.670 69.540 68.868 0.004 0.000 1.039 105 T HN 0.240 nan 8.240 nan 0.000 0.530 106 N N 0.710 119.411 118.700 0.002 0.000 2.137 106 N HA -0.112 4.535 4.740 -0.156 0.000 0.190 106 N C 1.660 177.164 175.510 -0.011 0.000 1.017 106 N CA 1.349 54.396 53.050 -0.005 0.000 0.859 106 N CB -0.450 38.035 38.487 -0.003 0.000 1.002 106 N HN 0.679 nan 8.380 nan 0.000 0.428 107 E N 0.350 120.546 120.200 -0.007 0.000 2.112 107 E HA 0.120 4.377 4.350 -0.156 0.000 0.190 107 E C 2.063 178.651 176.600 -0.019 0.000 0.979 107 E CA 0.170 56.564 56.400 -0.009 0.000 0.814 107 E CB -0.101 29.597 29.700 -0.002 0.000 0.762 107 E HN 0.345 nan 8.360 nan 0.000 0.460 108 I N 0.064 120.621 120.570 -0.021 0.000 2.179 108 I HA -0.256 3.820 4.170 -0.156 0.000 0.242 108 I C 1.956 178.047 176.117 -0.044 0.000 1.088 108 I CA 0.787 62.069 61.300 -0.031 0.000 1.357 108 I CB -0.185 37.798 38.000 -0.028 0.000 1.051 108 I HN 0.012 nan 8.210 nan 0.000 0.409 109 V N 1.058 120.949 119.914 -0.040 0.000 2.343 109 V HA -0.304 3.722 4.120 -0.156 0.000 0.247 109 V C 2.708 178.766 176.094 -0.060 0.000 1.051 109 V CA 2.020 64.289 62.300 -0.051 0.000 1.036 109 V CB -1.053 30.746 31.823 -0.040 0.000 0.654 109 V HN 0.503 nan 8.190 nan 0.000 0.451 110 A N -0.160 122.630 122.820 -0.049 0.000 1.933 110 A HA -0.242 3.985 4.320 -0.156 0.000 0.218 110 A C 1.979 179.527 177.584 -0.060 0.000 1.175 110 A CA 1.999 54.005 52.037 -0.053 0.000 0.628 110 A CB -0.565 18.418 19.000 -0.028 0.000 0.814 110 A HN 0.548 nan 8.150 nan 0.000 0.444 111 D N -0.176 120.193 120.400 -0.052 0.000 2.117 111 D HA -0.093 4.454 4.640 -0.156 0.000 0.198 111 D C 1.919 178.174 176.300 -0.074 0.000 0.982 111 D CA 1.202 55.170 54.000 -0.054 0.000 0.828 111 D CB -0.262 40.512 40.800 -0.044 0.000 0.967 111 D HN 0.465 nan 8.370 nan 0.000 0.464 112 K N 0.458 120.806 120.400 -0.086 0.000 2.057 112 K HA -0.075 4.151 4.320 -0.156 0.000 0.207 112 K C 2.185 178.707 176.600 -0.131 0.000 1.049 112 K CA 0.604 56.823 56.287 -0.113 0.000 0.931 112 K CB -0.121 32.308 32.500 -0.118 0.000 0.714 112 K HN 0.008 nan 8.250 nan 0.000 0.440 113 V N 1.439 121.281 119.914 -0.121 0.000 2.295 113 V HA -0.267 3.759 4.120 -0.156 0.000 0.246 113 V C 2.401 178.414 176.094 -0.135 0.000 1.049 113 V CA 2.070 64.286 62.300 -0.139 0.000 1.024 113 V CB -0.702 31.032 31.823 -0.148 0.000 0.648 113 V HN 0.361 nan 8.190 nan 0.000 0.447 114 A N -0.038 122.714 122.820 -0.112 0.000 1.908 114 A HA -0.161 4.065 4.320 -0.156 0.000 0.218 114 A C 2.423 179.962 177.584 -0.075 0.000 1.181 114 A CA 2.277 54.259 52.037 -0.092 0.000 0.627 114 A CB -0.833 18.127 19.000 -0.066 0.000 0.818 114 A HN 0.585 nan 8.150 nan 0.000 0.445 115 A N -0.201 122.571 122.820 -0.079 0.000 1.877 115 A HA 0.158 4.384 4.320 -0.156 0.000 0.216 115 A C 2.532 180.075 177.584 -0.069 0.000 1.186 115 A CA 2.187 54.182 52.037 -0.069 0.000 0.620 115 A CB -1.080 17.870 19.000 -0.083 0.000 0.822 115 A HN 1.077 nan 8.150 nan 0.000 0.443 116 A N -0.527 122.217 122.820 -0.127 0.000 1.877 116 A HA -0.031 4.195 4.320 -0.156 0.000 0.216 116 A C 2.236 179.846 177.584 0.043 0.000 1.186 116 A CA 1.883 53.826 52.037 -0.156 0.000 0.620 116 A CB -1.065 17.751 19.000 -0.307 0.000 0.822 116 A HN 0.425 nan 8.150 nan 0.000 0.443 117 V N -0.057 119.842 119.914 -0.026 0.000 2.332 117 V HA -0.274 3.752 4.120 -0.156 0.000 0.248 117 V C 3.034 179.134 176.094 0.009 0.000 1.055 117 V CA 1.989 64.277 62.300 -0.021 0.000 1.038 117 V CB -1.259 30.508 31.823 -0.093 0.000 0.651 117 V HN 0.625 nan 8.190 nan 0.000 0.450 118 A N -0.824 121.997 122.820 0.002 0.000 1.972 118 A HA -0.172 4.054 4.320 -0.156 0.000 0.219 118 A C 2.295 179.905 177.584 0.044 0.000 1.169 118 A CA 2.011 54.054 52.037 0.011 0.000 0.635 118 A CB -0.464 18.535 19.000 -0.002 0.000 0.810 118 A HN 0.499 nan 8.150 nan 0.000 0.446 119 S N -1.518 114.245 115.700 0.105 0.000 2.631 119 S HA 0.368 4.744 4.470 -0.156 0.000 0.217 119 S C 1.207 175.897 174.600 0.150 0.000 0.958 119 S CA 0.735 59.037 58.200 0.169 0.000 0.920 119 S CB -0.038 63.329 63.200 0.279 0.000 0.776 119 S HN 1.593 nan 8.310 nan 0.000 0.517 120 G N 0.978 109.831 108.800 0.088 0.000 2.130 120 G HA2 -0.227 3.639 3.960 -0.156 0.000 0.216 120 G HA3 -0.227 3.639 3.960 -0.156 0.000 0.216 120 G C -0.151 174.661 174.900 -0.146 0.000 0.999 120 G CA -0.553 44.520 45.100 -0.045 0.000 0.686 120 G HN 0.400 nan 8.290 nan 0.000 0.515 121 F N 0.499 120.382 119.950 -0.112 0.000 2.397 121 F HA 0.712 5.143 4.527 -0.161 0.000 0.331 121 F C 1.089 176.718 175.800 -0.286 0.000 1.090 121 F CA -0.911 56.992 58.000 -0.161 0.000 1.065 121 F CB 1.072 40.003 39.000 -0.115 0.000 1.184 121 F HN -0.072 nan 8.300 nan 0.000 0.499 122 M N 3.167 122.557 119.600 -0.349 0.000 2.185 122 M HA 0.275 4.662 4.480 -0.156 0.000 0.357 122 M C -0.798 175.255 176.300 -0.411 0.000 1.260 122 M CA -0.313 54.584 55.300 -0.672 0.000 1.124 122 M CB 0.960 32.502 32.600 -1.764 0.000 1.600 122 M HN 0.158 nan 8.290 nan 0.000 0.467 123 V N 5.610 125.356 119.914 -0.279 0.000 2.409 123 V HA 0.432 4.459 4.120 -0.156 0.000 0.291 123 V C 0.087 176.148 176.094 -0.056 0.000 1.020 123 V CA -0.618 61.610 62.300 -0.120 0.000 0.848 123 V CB 1.846 33.590 31.823 -0.133 0.000 0.990 123 V HN 0.675 nan 8.190 nan 0.000 0.430 124 I N 4.763 125.372 120.570 0.065 0.000 2.291 124 I HA 0.494 4.571 4.170 -0.156 0.000 0.292 124 I C 0.649 176.791 176.117 0.043 0.000 1.064 124 I CA -0.029 61.333 61.300 0.104 0.000 1.269 124 I CB 1.084 39.201 38.000 0.196 0.000 1.418 124 I HN 0.685 nan 8.210 nan 0.000 0.485 125 A N 6.569 129.393 122.820 0.006 0.000 2.260 125 A HA 0.528 4.754 4.320 -0.156 0.000 0.314 125 A C -0.420 177.165 177.584 0.002 0.000 1.257 125 A CA -0.386 51.640 52.037 -0.020 0.000 0.871 125 A CB 0.451 19.408 19.000 -0.071 0.000 1.166 125 A HN 0.770 nan 8.150 nan 0.000 0.522 126 C N 3.408 122.708 119.300 0.000 0.000 2.350 126 C HA 0.731 5.097 4.460 -0.156 0.000 0.348 126 C C 0.392 175.361 174.990 -0.035 0.000 1.260 126 C CA -0.413 58.595 59.018 -0.016 0.000 1.966 126 C CB -0.873 26.855 27.740 -0.020 0.000 2.380 126 C HN 0.752 nan 8.230 nan 0.000 0.535 127 I N 0.670 121.220 120.570 -0.033 0.000 3.074 127 I HA 1.039 5.116 4.170 -0.156 0.000 0.310 127 I C -0.130 175.969 176.117 -0.030 0.000 1.153 127 I CA -0.545 60.750 61.300 -0.008 0.000 0.993 127 I CB 2.330 40.347 38.000 0.030 0.000 1.237 127 I HN 0.808 nan 8.210 nan 0.000 0.443 128 G N 2.145 110.948 108.800 0.005 0.000 2.376 128 G HA2 0.342 4.208 3.960 -0.156 0.000 0.302 128 G HA3 0.342 4.208 3.960 -0.156 0.000 0.302 128 G C -1.913 173.003 174.900 0.026 0.000 1.586 128 G CA -0.684 44.387 45.100 -0.047 0.000 0.907 128 G HN 0.983 nan 8.290 nan 0.000 0.655 129 E N 0.063 120.320 120.200 0.095 0.000 2.250 129 E HA 0.683 4.939 4.350 -0.156 0.000 0.269 129 E C 0.492 177.185 176.600 0.156 0.000 1.018 129 E CA -0.142 56.346 56.400 0.147 0.000 0.873 129 E CB 1.356 31.192 29.700 0.226 0.000 1.134 129 E HN 0.805 nan 8.360 nan 0.000 0.403 130 T N -0.508 114.142 114.554 0.161 0.000 2.788 130 T HA 0.149 4.406 4.350 -0.156 0.000 0.280 130 T C 1.348 176.221 174.700 0.288 0.000 0.984 130 T CA -0.532 61.671 62.100 0.171 0.000 0.972 130 T CB 0.677 69.593 68.868 0.080 0.000 1.039 130 T HN 0.428 nan 8.240 nan 0.000 0.530 131 L N 0.807 122.177 121.223 0.245 0.000 1.990 131 L HA -0.113 4.133 4.340 -0.156 0.000 0.213 131 L C 2.689 179.564 176.870 0.008 0.000 1.072 131 L CA 2.010 56.912 54.840 0.104 0.000 0.755 131 L CB -1.219 40.858 42.059 0.031 0.000 0.889 131 L HN 0.746 nan 8.230 nan 0.000 0.432 132 Q N -0.128 119.684 119.800 0.020 0.000 2.084 132 Q HA -0.191 4.055 4.340 -0.156 0.000 0.202 132 Q C 2.166 178.181 176.000 0.024 0.000 0.978 132 Q CA 2.044 57.850 55.803 0.004 0.000 0.844 132 Q CB -0.317 28.425 28.738 0.006 0.000 0.898 132 Q HN 0.620 nan 8.270 nan 0.000 0.426 133 E N -0.108 120.128 120.200 0.060 0.000 2.085 133 E HA -0.250 4.006 4.350 -0.156 0.000 0.194 133 E C 1.993 178.644 176.600 0.084 0.000 0.994 133 E CA 1.201 57.646 56.400 0.075 0.000 0.801 133 E CB -0.095 29.664 29.700 0.099 0.000 0.743 133 E HN 0.084 nan 8.360 nan 0.000 0.453 134 R N 1.639 122.206 120.500 0.112 0.000 2.070 134 R HA -0.163 4.084 4.340 -0.156 0.000 0.233 134 R C 1.778 178.073 176.300 -0.009 0.000 1.137 134 R CA 1.961 58.117 56.100 0.092 0.000 0.945 134 R CB -0.319 30.040 30.300 0.098 0.000 0.845 134 R HN 0.156 nan 8.270 nan 0.000 0.430 135 E N -0.114 120.049 120.200 -0.062 0.000 2.110 135 E HA -0.127 4.129 4.350 -0.156 0.000 0.193 135 E C 1.419 177.999 176.600 -0.034 0.000 0.988 135 E CA 1.568 57.923 56.400 -0.074 0.000 0.804 135 E CB -0.080 29.568 29.700 -0.087 0.000 0.745 135 E HN 0.550 nan 8.360 nan 0.000 0.458 136 S N -0.724 114.970 115.700 -0.011 0.000 2.631 136 S HA 0.196 4.572 4.470 -0.156 0.000 0.217 136 S C 1.426 176.032 174.600 0.011 0.000 0.958 136 S CA 0.214 58.414 58.200 0.000 0.000 0.920 136 S CB 0.428 63.632 63.200 0.006 0.000 0.776 136 S HN 0.359 nan 8.310 nan 0.000 0.517 137 G N 1.793 110.603 108.800 0.016 0.000 2.160 137 G HA2 -0.288 3.579 3.960 -0.156 0.000 0.251 137 G HA3 -0.288 3.579 3.960 -0.156 0.000 0.251 137 G C 0.548 175.471 174.900 0.038 0.000 1.008 137 G CA 0.246 45.362 45.100 0.026 0.000 0.724 137 G HN 0.572 nan 8.290 nan 0.000 0.514 138 R N -0.283 120.245 120.500 0.047 0.000 2.466 138 R HA 0.221 4.468 4.340 -0.156 0.000 0.279 138 R C 2.123 178.465 176.300 0.069 0.000 0.976 138 R CA 0.513 56.644 56.100 0.051 0.000 1.081 138 R CB -0.037 30.290 30.300 0.044 0.000 1.215 138 R HN 0.329 nan 8.270 nan 0.000 0.546 139 T N 1.091 115.700 114.554 0.091 0.000 2.665 139 T HA -0.241 4.015 4.350 -0.156 0.000 0.268 139 T C 2.021 176.769 174.700 0.079 0.000 1.035 139 T CA 1.876 64.050 62.100 0.124 0.000 1.151 139 T CB -0.072 68.893 68.868 0.161 0.000 0.862 139 T HN 0.417 nan 8.240 nan 0.000 0.438 140 A N 0.945 123.795 122.820 0.051 0.000 1.858 140 A HA -0.057 4.170 4.320 -0.156 0.000 0.216 140 A C 2.619 180.209 177.584 0.010 0.000 1.190 140 A CA 1.625 53.676 52.037 0.022 0.000 0.617 140 A CB -1.071 17.945 19.000 0.027 0.000 0.827 140 A HN 0.354 nan 8.150 nan 0.000 0.443 141 V N -0.301 119.627 119.914 0.023 0.000 2.332 141 V HA -0.241 3.785 4.120 -0.156 0.000 0.248 141 V C 2.547 178.643 176.094 0.004 0.000 1.055 141 V CA 2.003 64.312 62.300 0.016 0.000 1.038 141 V CB -0.975 30.864 31.823 0.027 0.000 0.651 141 V HN 0.361 nan 8.190 nan 0.000 0.450 142 V N -0.367 119.560 119.914 0.023 0.000 2.244 142 V HA -0.213 3.814 4.120 -0.156 0.000 0.244 142 V C 2.443 178.539 176.094 0.003 0.000 1.042 142 V CA 1.992 64.308 62.300 0.026 0.000 1.006 142 V CB -0.448 31.410 31.823 0.058 0.000 0.641 142 V HN 0.387 nan 8.190 nan 0.000 0.446 143 V N -0.127 119.797 119.914 0.017 0.000 2.332 143 V HA -0.261 3.765 4.120 -0.156 0.000 0.248 143 V C 2.285 178.301 176.094 -0.129 0.000 1.055 143 V CA 2.000 64.296 62.300 -0.006 0.000 1.038 143 V CB -0.536 31.310 31.823 0.038 0.000 0.651 143 V HN 0.443 nan 8.190 nan 0.000 0.450 144 L N -0.668 120.448 121.223 -0.179 0.000 2.109 144 L HA -0.125 4.122 4.340 -0.156 0.000 0.207 144 L C 2.589 179.241 176.870 -0.363 0.000 1.086 144 L CA 1.663 56.268 54.840 -0.393 0.000 0.760 144 L CB -0.953 40.909 42.059 -0.329 0.000 0.910 144 L HN 0.344 nan 8.230 nan 0.000 0.437 145 T N -0.755 113.701 114.554 -0.163 0.000 2.746 145 T HA -0.214 4.042 4.350 -0.156 0.000 0.267 145 T C 1.904 176.543 174.700 -0.102 0.000 1.039 145 T CA 1.255 63.298 62.100 -0.095 0.000 1.142 145 T CB -0.134 68.716 68.868 -0.030 0.000 0.866 145 T HN 0.375 nan 8.240 nan 0.000 0.444 146 Q N 0.164 119.905 119.800 -0.098 0.000 2.061 146 Q HA -0.011 4.235 4.340 -0.156 0.000 0.204 146 Q C 2.348 178.280 176.000 -0.112 0.000 0.984 146 Q CA 1.315 57.073 55.803 -0.076 0.000 0.846 146 Q CB -0.285 28.426 28.738 -0.045 0.000 0.902 146 Q HN 0.482 nan 8.270 nan 0.000 0.421 147 I N 0.098 120.542 120.570 -0.210 0.000 2.439 147 I HA -0.174 3.903 4.170 -0.156 0.000 0.251 147 I C 2.030 177.999 176.117 -0.247 0.000 1.139 147 I CA 0.624 61.787 61.300 -0.229 0.000 1.438 147 I CB -0.049 37.767 38.000 -0.307 0.000 1.085 147 I HN 0.143 nan 8.210 nan 0.000 0.427 148 A N 0.733 123.330 122.820 -0.370 0.000 1.933 148 A HA -0.159 4.068 4.320 -0.156 0.000 0.218 148 A C 2.457 180.097 177.584 0.093 0.000 1.175 148 A CA 1.632 53.640 52.037 -0.050 0.000 0.628 148 A CB -0.856 18.177 19.000 0.056 0.000 0.814 148 A HN 0.534 nan 8.150 nan 0.000 0.444 149 A N 0.070 122.901 122.820 0.018 0.000 1.902 149 A HA -0.090 4.137 4.320 -0.156 0.000 0.217 149 A C 2.113 179.720 177.584 0.037 0.000 1.181 149 A CA 1.520 53.576 52.037 0.031 0.000 0.623 149 A CB -0.601 18.401 19.000 0.002 0.000 0.818 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 I N -0.218 120.362 120.570 0.018 0.000 2.179 150 I HA -0.294 3.783 4.170 -0.156 0.000 0.242 150 I C 2.924 179.077 176.117 0.060 0.000 1.088 150 I CA 1.177 62.474 61.300 -0.004 0.000 1.357 150 I CB -0.317 37.654 38.000 -0.049 0.000 1.051 150 I HN 0.356 nan 8.210 nan 0.000 0.409 151 A N 0.339 123.300 122.820 0.236 0.000 2.015 151 A HA -0.232 3.995 4.320 -0.156 0.000 0.219 151 A C 2.349 180.107 177.584 0.291 0.000 1.163 151 A CA 1.505 53.814 52.037 0.454 0.000 0.646 151 A CB -0.495 18.970 19.000 0.775 0.000 0.806 151 A HN 0.362 nan 8.150 nan 0.000 0.448 152 K N -0.368 120.152 120.400 0.200 0.000 2.209 152 K HA -0.112 4.115 4.320 -0.156 0.000 0.204 152 K C 0.832 177.487 176.600 0.092 0.000 1.048 152 K CA 1.153 57.524 56.287 0.140 0.000 0.940 152 K CB 0.037 32.601 32.500 0.107 0.000 0.729 152 K HN 0.180 nan 8.250 nan 0.000 0.451 153 K N 0.458 120.896 120.400 0.063 0.000 2.372 153 K HA 0.204 4.431 4.320 -0.156 0.000 0.200 153 K C 0.040 176.645 176.600 0.008 0.000 1.022 153 K CA 0.123 56.423 56.287 0.022 0.000 1.125 153 K CB 0.468 32.963 32.500 -0.008 0.000 0.855 153 K HN 0.155 nan 8.250 nan 0.000 0.524 154 L N 1.355 122.603 121.223 0.042 0.000 2.341 154 L HA 0.399 4.646 4.340 -0.156 0.000 0.267 154 L C 0.094 177.036 176.870 0.119 0.000 1.009 154 L CA -1.066 53.788 54.840 0.023 0.000 0.819 154 L CB 1.878 43.876 42.059 -0.101 0.000 1.323 154 L HN -0.053 nan 8.230 nan 0.000 0.425 155 K N 0.237 120.699 120.400 0.103 0.000 2.168 155 K HA 0.395 4.621 4.320 -0.156 0.000 0.239 155 K C 0.366 177.107 176.600 0.236 0.000 0.999 155 K CA -0.924 55.447 56.287 0.139 0.000 0.900 155 K CB 1.956 34.504 32.500 0.080 0.000 1.111 155 K HN 0.405 nan 8.250 nan 0.000 0.452 156 K N 0.519 121.042 120.400 0.205 0.000 2.044 156 K HA -0.233 3.994 4.320 -0.156 0.000 0.210 156 K C 1.907 178.669 176.600 0.271 0.000 1.049 156 K CA 1.958 58.385 56.287 0.234 0.000 0.927 156 K CB -0.520 32.030 32.500 0.083 0.000 0.713 156 K HN 0.744 nan 8.250 nan 0.000 0.443 157 A N 1.379 124.293 122.820 0.156 0.000 2.070 157 A HA -0.174 4.053 4.320 -0.156 0.000 0.220 157 A C 1.443 179.097 177.584 0.117 0.000 1.159 157 A CA 1.859 53.965 52.037 0.116 0.000 0.656 157 A CB -0.370 18.668 19.000 0.064 0.000 0.800 157 A HN 0.389 nan 8.150 nan 0.000 0.453 158 D N -1.183 119.285 120.400 0.113 0.000 2.264 158 D HA -0.145 4.402 4.640 -0.156 0.000 0.208 158 D C 1.291 177.559 176.300 -0.052 0.000 0.966 158 D CA 0.785 54.776 54.000 -0.015 0.000 0.864 158 D CB -0.331 40.402 40.800 -0.113 0.000 0.933 158 D HN 0.763 nan 8.370 nan 0.000 0.499 159 W N 1.638 122.939 121.300 0.001 0.000 2.525 159 W HA 0.076 4.752 4.660 0.027 0.000 0.259 159 W C 2.381 178.896 176.519 -0.007 0.000 1.253 159 W CA 0.626 57.974 57.345 0.004 0.000 1.262 159 W CB -0.382 29.090 29.460 0.020 0.000 1.122 159 W HN -0.073 nan 8.180 nan 0.000 0.607 160 A N 0.238 123.154 122.820 0.160 0.000 2.076 160 A HA -0.165 4.061 4.320 -0.156 0.000 0.220 160 A C 1.885 179.469 177.584 -0.000 0.000 1.160 160 A CA 1.345 53.429 52.037 0.077 0.000 0.653 160 A CB -0.275 18.755 19.000 0.051 0.000 0.801 160 A HN 0.060 nan 8.150 nan 0.000 0.455 161 K N -0.752 119.616 120.400 -0.054 0.000 2.358 161 K HA 0.307 4.533 4.320 -0.156 0.000 0.197 161 K C -0.324 176.161 176.600 -0.193 0.000 1.025 161 K CA 0.113 56.311 56.287 -0.148 0.000 1.104 161 K CB 0.532 32.945 32.500 -0.146 0.000 0.855 161 K HN 0.279 nan 8.250 nan 0.000 0.531 162 V N 1.397 121.230 119.914 -0.135 0.000 2.547 162 V HA 0.390 4.417 4.120 -0.156 0.000 0.299 162 V C -0.267 175.815 176.094 -0.020 0.000 1.040 162 V CA -0.894 61.313 62.300 -0.155 0.000 0.913 162 V CB 2.365 33.982 31.823 -0.342 0.000 0.992 162 V HN -0.230 nan 8.190 nan 0.000 0.449 163 V N 5.065 124.976 119.914 -0.005 0.000 2.638 163 V HA 0.494 4.520 4.120 -0.156 0.000 0.306 163 V C -0.641 175.499 176.094 0.077 0.000 1.052 163 V CA -0.557 61.794 62.300 0.085 0.000 0.885 163 V CB 2.069 33.981 31.823 0.149 0.000 0.999 163 V HN 0.580 nan 8.190 nan 0.000 0.424 164 I N 3.723 124.352 120.570 0.099 0.000 2.353 164 I HA 0.613 4.689 4.170 -0.156 0.000 0.293 164 I C 0.497 176.647 176.117 0.055 0.000 0.992 164 I CA -0.261 61.083 61.300 0.072 0.000 1.268 164 I CB 1.590 39.644 38.000 0.089 0.000 1.387 164 I HN 0.723 nan 8.210 nan 0.000 0.478 165 A N 7.237 130.085 122.820 0.046 0.000 2.267 165 A HA 0.392 4.618 4.320 -0.156 0.000 0.315 165 A C -1.037 176.555 177.584 0.014 0.000 1.297 165 A CA -0.478 51.582 52.037 0.039 0.000 0.865 165 A CB 0.275 19.303 19.000 0.046 0.000 1.165 165 A HN 0.579 nan 8.150 nan 0.000 0.513 166 Y N 2.210 122.445 120.300 -0.107 0.000 2.350 166 Y HA 0.496 4.949 4.550 -0.161 0.000 0.340 166 Y C -0.162 175.664 175.900 -0.123 0.000 1.006 166 Y CA -0.274 57.765 58.100 -0.100 0.000 1.166 166 Y CB 0.786 39.173 38.460 -0.121 0.000 1.168 166 Y HN 0.674 nan 8.280 nan 0.000 0.502 167 E N 8.597 128.251 120.200 -0.910 0.000 2.283 167 E HA 0.263 4.519 4.350 -0.156 0.000 0.258 167 E C -2.820 173.217 176.600 -0.939 0.000 0.893 167 E CA -2.353 53.508 56.400 -0.899 0.000 0.798 167 E CB 1.659 31.028 29.700 -0.551 0.000 1.242 167 E HN 0.473 nan 8.360 nan 0.000 0.414 168 P HA -0.033 nan 4.420 nan 0.000 0.271 168 P C 0.953 177.779 177.300 -0.790 0.000 1.226 168 P CA -0.062 62.476 63.100 -0.935 0.000 0.765 168 P CB 0.884 31.660 31.700 -1.539 0.000 0.835 169 V N 4.020 123.672 119.914 -0.437 0.000 2.469 169 V HA -0.196 3.830 4.120 -0.156 0.000 0.251 169 V C 1.804 177.791 176.094 -0.178 0.000 1.064 169 V CA 1.634 63.802 62.300 -0.221 0.000 1.066 169 V CB -1.271 30.512 31.823 -0.067 0.000 0.667 169 V HN 0.743 nan 8.190 nan 0.000 0.461 170 W N 0.269 121.537 121.300 -0.053 0.000 2.825 170 W HA 0.248 4.816 4.660 -0.154 0.000 0.243 170 W C 1.685 178.200 176.519 -0.006 0.000 1.293 170 W CA 0.691 58.013 57.345 -0.038 0.000 1.403 170 W CB -0.626 28.822 29.460 -0.019 0.000 1.134 170 W HN 0.314 nan 8.180 nan 0.000 0.666 171 A N 0.852 123.459 122.820 -0.354 0.000 2.303 171 A HA 0.260 4.487 4.320 -0.156 0.000 0.217 171 A C 0.821 178.333 177.584 -0.121 0.000 1.205 171 A CA -0.256 51.648 52.037 -0.220 0.000 0.875 171 A CB -0.378 18.338 19.000 -0.473 0.000 0.910 171 A HN 0.169 nan 8.150 nan 0.000 0.501 172 I N 0.931 121.419 120.570 -0.137 0.000 2.363 172 I HA 0.319 4.395 4.170 -0.156 0.000 0.292 172 I C 1.470 177.598 176.117 0.018 0.000 1.075 172 I CA 0.760 62.025 61.300 -0.059 0.000 1.333 172 I CB 0.226 38.196 38.000 -0.050 0.000 1.415 172 I HN 0.416 nan 8.210 nan 0.000 0.502 173 G N 4.366 113.186 108.800 0.033 0.000 2.168 173 G HA2 -0.345 3.521 3.960 -0.156 0.000 0.263 173 G HA3 -0.345 3.521 3.960 -0.156 0.000 0.263 173 G C 0.818 175.747 174.900 0.049 0.000 0.977 173 G CA 0.827 45.957 45.100 0.049 0.000 0.659 173 G HN 0.694 nan 8.290 nan 0.000 0.533 174 T N -2.932 111.654 114.554 0.054 0.000 3.044 174 T HA 0.444 4.701 4.350 -0.156 0.000 0.250 174 T C 2.364 177.108 174.700 0.073 0.000 1.081 174 T CA 1.516 63.655 62.100 0.066 0.000 1.040 174 T CB 0.464 69.388 68.868 0.094 0.000 0.962 174 T HN 2.124 nan 8.240 nan 0.000 0.506 175 G N 1.626 110.470 108.800 0.074 0.000 2.159 175 G HA2 -0.283 3.583 3.960 -0.156 0.000 0.256 175 G HA3 -0.283 3.583 3.960 -0.156 0.000 0.256 175 G C -0.015 174.944 174.900 0.100 0.000 0.977 175 G CA 0.329 45.473 45.100 0.074 0.000 0.652 175 G HN 0.828 nan 8.290 nan 0.000 0.531 176 K N 0.750 121.234 120.400 0.140 0.000 2.414 176 K HA 0.620 4.847 4.320 -0.156 0.000 0.251 176 K C 0.240 176.996 176.600 0.260 0.000 1.037 176 K CA -0.677 55.734 56.287 0.207 0.000 0.980 176 K CB 1.244 33.906 32.500 0.271 0.000 1.280 176 K HN 0.196 nan 8.250 nan 0.000 0.451 177 V N 3.599 123.641 119.914 0.214 0.000 2.834 177 V HA 0.497 4.524 4.120 -0.156 0.000 0.301 177 V C 0.024 176.287 176.094 0.281 0.000 1.066 177 V CA -0.270 62.163 62.300 0.220 0.000 1.052 177 V CB 1.120 33.033 31.823 0.150 0.000 1.021 177 V HN 0.933 nan 8.190 nan 0.000 0.480 178 A N 4.337 127.308 122.820 0.253 0.000 2.445 178 A HA 0.513 4.739 4.320 -0.156 0.000 0.242 178 A C 0.663 178.298 177.584 0.085 0.000 1.075 178 A CA 0.381 52.581 52.037 0.272 0.000 0.777 178 A CB -0.010 19.118 19.000 0.213 0.000 1.013 178 A HN 1.314 nan 8.150 nan 0.000 0.493 179 T N 0.123 114.748 114.554 0.117 0.000 2.802 179 T HA 0.297 4.554 4.350 -0.156 0.000 0.305 179 T C -1.837 172.845 174.700 -0.030 0.000 1.053 179 T CA -0.846 61.276 62.100 0.036 0.000 1.058 179 T CB 0.314 69.211 68.868 0.049 0.000 0.988 179 T HN 0.355 nan 8.240 nan 0.000 0.539 180 P HA -0.083 nan 4.420 nan 0.000 0.218 180 P C 1.566 178.830 177.300 -0.059 0.000 1.148 180 P CA 1.004 64.060 63.100 -0.074 0.000 0.822 180 P CB 0.027 31.700 31.700 -0.044 0.000 0.784 181 Q N -0.604 119.184 119.800 -0.021 0.000 2.079 181 Q HA -0.142 4.105 4.340 -0.156 0.000 0.200 181 Q C 2.315 178.323 176.000 0.014 0.000 0.974 181 Q CA 1.519 57.318 55.803 -0.006 0.000 0.840 181 Q CB -0.873 27.870 28.738 0.007 0.000 0.898 181 Q HN 0.385 nan 8.270 nan 0.000 0.430 182 Q N -0.302 119.528 119.800 0.050 0.000 2.050 182 Q HA -0.131 4.116 4.340 -0.156 0.000 0.202 182 Q C 2.096 178.161 176.000 0.109 0.000 0.980 182 Q CA 1.386 57.261 55.803 0.119 0.000 0.840 182 Q CB -0.290 28.585 28.738 0.228 0.000 0.898 182 Q HN 0.435 nan 8.270 nan 0.000 0.424 183 A N 0.873 123.706 122.820 0.023 0.000 1.877 183 A HA -0.287 3.939 4.320 -0.156 0.000 0.216 183 A C 2.060 179.581 177.584 -0.105 0.000 1.186 183 A CA 1.824 53.840 52.037 -0.035 0.000 0.620 183 A CB -0.672 18.113 19.000 -0.359 0.000 0.822 183 A HN 0.305 nan 8.150 nan 0.000 0.443 184 Q N 0.211 119.933 119.800 -0.130 0.000 2.096 184 Q HA -0.211 4.036 4.340 -0.156 0.000 0.204 184 Q C 1.930 177.915 176.000 -0.025 0.000 0.982 184 Q CA 2.408 58.148 55.803 -0.105 0.000 0.850 184 Q CB -0.450 28.237 28.738 -0.085 0.000 0.901 184 Q HN 0.761 nan 8.270 nan 0.000 0.422 185 E N -0.951 119.244 120.200 -0.008 0.000 2.077 185 E HA -0.204 4.052 4.350 -0.156 0.000 0.193 185 E C 1.713 178.303 176.600 -0.016 0.000 0.989 185 E CA 1.104 57.505 56.400 0.002 0.000 0.800 185 E CB -0.248 29.463 29.700 0.018 0.000 0.746 185 E HN 0.467 nan 8.360 nan 0.000 0.452 186 A N 0.443 123.232 122.820 -0.051 0.000 1.873 186 A HA -0.178 4.049 4.320 -0.156 0.000 0.215 186 A C 1.839 179.328 177.584 -0.158 0.000 1.186 186 A CA 1.717 53.612 52.037 -0.237 0.000 0.616 186 A CB -0.845 17.737 19.000 -0.695 0.000 0.823 186 A HN 0.326 nan 8.150 nan 0.000 0.442 187 H N -0.101 118.851 119.070 -0.197 0.000 2.353 187 H HA 0.057 4.523 4.556 -0.150 0.000 0.300 187 H C 2.420 177.714 175.328 -0.057 0.000 1.090 187 H CA 1.374 57.365 56.048 -0.094 0.000 1.327 187 H CB -0.422 29.323 29.762 -0.028 0.000 1.383 187 H HN 0.494 nan 8.280 nan 0.000 0.508 188 A N 0.804 123.670 122.820 0.077 0.000 1.930 188 A HA -0.100 4.126 4.320 -0.156 0.000 0.217 188 A C 2.415 180.017 177.584 0.030 0.000 1.175 188 A CA 1.363 53.423 52.037 0.039 0.000 0.627 188 A CB -0.868 18.144 19.000 0.020 0.000 0.815 188 A HN 0.474 nan 8.150 nan 0.000 0.443 189 L N -0.654 120.577 121.223 0.013 0.000 2.046 189 L HA -0.152 4.094 4.340 -0.156 0.000 0.208 189 L C 2.261 179.158 176.870 0.045 0.000 1.077 189 L CA 1.762 56.615 54.840 0.021 0.000 0.747 189 L CB -0.278 41.773 42.059 -0.012 0.000 0.896 189 L HN 0.415 nan 8.230 nan 0.000 0.432 190 I N -0.249 120.320 120.570 -0.001 0.000 2.202 190 I HA -0.260 3.816 4.170 -0.156 0.000 0.242 190 I C 2.832 179.009 176.117 0.101 0.000 1.091 190 I CA 1.219 62.529 61.300 0.016 0.000 1.368 190 I CB -0.355 37.607 38.000 -0.064 0.000 1.058 190 I HN 0.256 nan 8.210 nan 0.000 0.410 191 R N 0.358 120.896 120.500 0.062 0.000 2.096 191 R HA -0.181 4.065 4.340 -0.156 0.000 0.235 191 R C 2.541 178.875 176.300 0.057 0.000 1.127 191 R CA 1.713 57.847 56.100 0.057 0.000 0.968 191 R CB -0.202 30.121 30.300 0.038 0.000 0.861 191 R HN 0.235 nan 8.270 nan 0.000 0.440 192 S N -0.446 115.292 115.700 0.065 0.000 2.382 192 S HA -0.199 4.177 4.470 -0.156 0.000 0.228 192 S C 1.555 176.198 174.600 0.071 0.000 1.027 192 S CA 1.320 59.548 58.200 0.048 0.000 0.991 192 S CB -0.342 62.886 63.200 0.046 0.000 0.823 192 S HN 0.620 nan 8.310 nan 0.000 0.469 193 W N 1.466 122.734 121.300 -0.052 0.000 2.381 193 W HA -0.073 4.469 4.660 -0.197 0.000 0.301 193 W C 1.948 178.410 176.519 -0.095 0.000 1.205 193 W CA 1.360 58.673 57.345 -0.054 0.000 1.285 193 W CB -0.404 29.037 29.460 -0.031 0.000 1.133 193 W HN 0.095 nan 8.180 nan 0.000 0.521 194 V N 0.046 120.112 119.914 0.254 0.000 2.343 194 V HA -0.331 3.695 4.120 -0.156 0.000 0.247 194 V C 2.460 178.403 176.094 -0.251 0.000 1.051 194 V CA 2.142 64.425 62.300 -0.029 0.000 1.036 194 V CB -1.406 30.386 31.823 -0.052 0.000 0.654 194 V HN 0.328 nan 8.190 nan 0.000 0.451 195 S N 0.663 116.270 115.700 -0.154 0.000 2.359 195 S HA -0.227 4.149 4.470 -0.156 0.000 0.224 195 S C 2.287 176.759 174.600 -0.214 0.000 1.035 195 S CA 2.399 60.502 58.200 -0.162 0.000 1.018 195 S CB -0.384 62.760 63.200 -0.094 0.000 0.876 195 S HN 0.818 nan 8.310 nan 0.000 0.448 196 S N 0.158 115.710 115.700 -0.247 0.000 2.414 196 S HA 0.133 4.509 4.470 -0.156 0.000 0.227 196 S C 1.749 176.116 174.600 -0.388 0.000 1.022 196 S CA 0.342 58.378 58.200 -0.273 0.000 0.958 196 S CB -0.229 62.831 63.200 -0.234 0.000 0.797 196 S HN 0.354 nan 8.310 nan 0.000 0.493 197 K N 0.676 120.701 120.400 -0.625 0.000 2.242 197 K HA 0.367 4.593 4.320 -0.156 0.000 0.200 197 K C 1.717 178.017 176.600 -0.499 0.000 1.050 197 K CA 0.409 56.271 56.287 -0.708 0.000 0.981 197 K CB -0.159 31.505 32.500 -1.394 0.000 0.795 197 K HN 0.404 nan 8.250 nan 0.000 0.477 198 I N -0.948 119.326 120.570 -0.494 0.000 3.300 198 I HA 0.209 4.285 4.170 -0.156 0.000 0.279 198 I C 0.813 176.741 176.117 -0.315 0.000 1.172 198 I CA 0.497 61.544 61.300 -0.422 0.000 1.431 198 I CB -0.282 37.305 38.000 -0.689 0.000 1.240 198 I HN 0.093 nan 8.210 nan 0.000 0.453 199 G N 0.241 108.867 108.800 -0.291 0.000 2.307 199 G HA2 0.276 4.142 3.960 -0.156 0.000 0.348 199 G HA3 0.276 4.142 3.960 -0.156 0.000 0.348 199 G C 0.255 175.054 174.900 -0.168 0.000 1.603 199 G CA -0.205 44.777 45.100 -0.197 0.000 0.961 199 G HN 0.170 nan 8.290 nan 0.000 0.686 200 A N 0.531 123.278 122.820 -0.120 0.000 2.067 200 A HA 0.101 4.328 4.320 -0.156 0.000 0.219 200 A C 2.077 179.618 177.584 -0.071 0.000 1.158 200 A CA 2.414 54.397 52.037 -0.090 0.000 0.661 200 A CB -0.372 18.587 19.000 -0.068 0.000 0.801 200 A HN 0.990 nan 8.150 nan 0.000 0.452 201 D N 0.145 120.503 120.400 -0.070 0.000 2.103 201 D HA -0.112 4.434 4.640 -0.156 0.000 0.199 201 D C 1.768 178.041 176.300 -0.045 0.000 0.978 201 D CA 1.516 55.489 54.000 -0.045 0.000 0.829 201 D CB -1.116 39.663 40.800 -0.036 0.000 0.981 201 D HN 0.210 nan 8.370 nan 0.000 0.464 202 V N 1.625 121.489 119.914 -0.083 0.000 2.295 202 V HA -0.214 3.813 4.120 -0.156 0.000 0.246 202 V C 2.899 178.943 176.094 -0.083 0.000 1.049 202 V CA 1.970 64.213 62.300 -0.095 0.000 1.024 202 V CB -1.086 30.587 31.823 -0.250 0.000 0.648 202 V HN 0.384 nan 8.190 nan 0.000 0.447 203 A N 0.628 123.380 122.820 -0.114 0.000 1.908 203 A HA -0.155 4.072 4.320 -0.156 0.000 0.218 203 A C 2.395 179.968 177.584 -0.018 0.000 1.181 203 A CA 2.107 54.102 52.037 -0.070 0.000 0.627 203 A CB -1.241 17.714 19.000 -0.075 0.000 0.818 203 A HN 0.559 nan 8.150 nan 0.000 0.445 204 G N -1.107 107.682 108.800 -0.018 0.000 2.471 204 G HA2 -0.076 3.790 3.960 -0.156 0.000 0.219 204 G HA3 -0.076 3.790 3.960 -0.156 0.000 0.219 204 G C 1.279 176.192 174.900 0.021 0.000 1.125 204 G CA 0.855 45.955 45.100 0.000 0.000 0.775 204 G HN 0.515 nan 8.290 nan 0.000 0.548 205 E N -0.581 119.637 120.200 0.030 0.000 2.415 205 E HA 0.112 4.368 4.350 -0.156 0.000 0.197 205 E C 0.519 177.167 176.600 0.079 0.000 1.007 205 E CA -0.482 55.950 56.400 0.053 0.000 0.890 205 E CB 0.186 29.919 29.700 0.057 0.000 0.891 205 E HN 0.325 nan 8.360 nan 0.000 0.496 206 L N 2.375 123.649 121.223 0.085 0.000 2.462 206 L HA 0.077 4.324 4.340 -0.156 0.000 0.272 206 L C -0.161 176.776 176.870 0.111 0.000 1.166 206 L CA 0.046 54.962 54.840 0.127 0.000 0.880 206 L CB 0.318 42.462 42.059 0.141 0.000 1.142 206 L HN -0.291 nan 8.230 nan 0.000 0.473 207 R N 5.660 126.235 120.500 0.125 0.000 2.267 207 R HA 0.485 4.731 4.340 -0.156 0.000 0.319 207 R C -0.788 175.577 176.300 0.108 0.000 1.067 207 R CA 0.156 56.325 56.100 0.116 0.000 0.936 207 R CB 0.317 30.697 30.300 0.133 0.000 1.006 207 R HN 0.610 nan 8.270 nan 0.000 0.452 208 I N 5.414 126.037 120.570 0.088 0.000 2.355 208 I HA 0.279 4.356 4.170 -0.156 0.000 0.288 208 I C -0.377 175.799 176.117 0.099 0.000 0.999 208 I CA -0.565 60.749 61.300 0.024 0.000 1.163 208 I CB 0.929 38.874 38.000 -0.091 0.000 1.316 208 I HN 0.281 nan 8.210 nan 0.000 0.454 209 L N 5.869 127.156 121.223 0.106 0.000 2.334 209 L HA 0.449 4.695 4.340 -0.156 0.000 0.275 209 L C -0.675 176.406 176.870 0.352 0.000 1.036 209 L CA -0.919 54.032 54.840 0.186 0.000 0.807 209 L CB 1.238 43.374 42.059 0.128 0.000 1.231 209 L HN 0.461 nan 8.230 nan 0.000 0.438 210 Y N 0.845 121.347 120.300 0.337 0.000 2.334 210 Y HA 0.696 5.152 4.550 -0.156 0.000 0.328 210 Y C 0.105 176.215 175.900 0.351 0.000 1.130 210 Y CA -0.452 57.903 58.100 0.425 0.000 1.163 210 Y CB 1.841 40.535 38.460 0.390 0.000 1.207 210 Y HN 0.552 nan 8.280 nan 0.000 0.471 211 G N 1.455 109.668 108.800 -0.978 0.000 2.659 211 G HA2 0.544 4.411 3.960 -0.156 0.000 0.296 211 G HA3 0.544 4.411 3.960 -0.156 0.000 0.296 211 G C -0.801 173.516 174.900 -0.972 0.000 1.369 211 G CA -0.639 44.060 45.100 -0.668 0.000 0.937 211 G HN 1.411 nan 8.290 nan 0.000 0.485 212 G N -0.368 108.181 108.800 -0.419 0.000 2.594 212 G HA2 0.406 4.273 3.960 -0.156 0.000 0.422 212 G HA3 0.406 4.273 3.960 -0.156 0.000 0.422 212 G C 0.376 175.289 174.900 0.021 0.000 1.190 212 G CA 0.240 45.194 45.100 -0.242 0.000 1.234 212 G HN 1.886 nan 8.290 nan 0.000 0.584 213 S N -2.029 113.695 115.700 0.040 0.000 3.586 213 S HA -0.225 4.152 4.470 -0.156 0.000 0.309 213 S C 1.014 175.678 174.600 0.107 0.000 1.195 213 S CA 0.766 59.016 58.200 0.083 0.000 0.895 213 S CB -1.491 61.767 63.200 0.097 0.000 0.983 213 S HN 1.826 nan 8.310 nan 0.000 0.563 214 V N 2.689 122.673 119.914 0.116 0.000 2.655 214 V HA 0.396 4.422 4.120 -0.156 0.000 0.300 214 V C 0.566 176.653 176.094 -0.012 0.000 1.044 214 V CA 0.340 62.663 62.300 0.039 0.000 1.095 214 V CB 0.693 32.501 31.823 -0.025 0.000 0.952 214 V HN 0.763 nan 8.190 nan 0.000 0.485 215 N N 2.799 121.466 118.700 -0.055 0.000 2.902 215 N HA 0.468 5.114 4.740 -0.156 0.000 0.268 215 N C 0.864 176.331 175.510 -0.072 0.000 1.450 215 N CA -0.207 52.822 53.050 -0.034 0.000 0.819 215 N CB 1.065 39.553 38.487 0.002 0.000 1.540 215 N HN 0.411 nan 8.380 nan 0.000 0.545 216 G N -0.898 107.880 108.800 -0.037 0.000 2.469 216 G HA2 -0.249 3.618 3.960 -0.156 0.000 0.220 216 G HA3 -0.249 3.618 3.960 -0.156 0.000 0.220 216 G C 1.442 176.313 174.900 -0.047 0.000 1.136 216 G CA 2.054 47.127 45.100 -0.045 0.000 0.759 216 G HN 0.895 nan 8.290 nan 0.000 0.562 217 K N 1.414 121.795 120.400 -0.031 0.000 2.062 217 K HA -0.051 4.175 4.320 -0.156 0.000 0.205 217 K C 2.034 178.616 176.600 -0.031 0.000 1.051 217 K CA 1.847 58.120 56.287 -0.023 0.000 0.941 217 K CB -0.797 31.699 32.500 -0.008 0.000 0.719 217 K HN 0.662 nan 8.250 nan 0.000 0.440 218 N N -0.531 118.142 118.700 -0.045 0.000 2.325 218 N HA 0.259 4.905 4.740 -0.156 0.000 0.182 218 N C 1.734 177.196 175.510 -0.080 0.000 1.088 218 N CA 0.943 53.967 53.050 -0.044 0.000 0.879 218 N CB 0.214 38.686 38.487 -0.024 0.000 0.983 218 N HN 0.322 nan 8.380 nan 0.000 0.471 219 A N 1.347 124.064 122.820 -0.172 0.000 1.877 219 A HA -0.090 4.136 4.320 -0.156 0.000 0.216 219 A C 2.306 179.881 177.584 -0.014 0.000 1.186 219 A CA 1.305 53.135 52.037 -0.346 0.000 0.620 219 A CB -0.684 17.957 19.000 -0.597 0.000 0.822 219 A HN 0.316 nan 8.150 nan 0.000 0.443 220 R N -0.912 119.598 120.500 0.017 0.000 2.115 220 R HA -0.098 4.148 4.340 -0.156 0.000 0.230 220 R C 2.110 178.496 176.300 0.143 0.000 1.111 220 R CA 1.815 57.980 56.100 0.107 0.000 0.976 220 R CB -0.440 29.882 30.300 0.038 0.000 0.870 220 R HN 0.529 nan 8.270 nan 0.000 0.445 221 T N 1.284 115.886 114.554 0.081 0.000 2.746 221 T HA -0.121 4.136 4.350 -0.156 0.000 0.267 221 T C 1.757 176.508 174.700 0.085 0.000 1.039 221 T CA 1.231 63.369 62.100 0.064 0.000 1.142 221 T CB -0.119 68.765 68.868 0.026 0.000 0.866 221 T HN 0.168 nan 8.240 nan 0.000 0.444 222 L N -0.432 120.866 121.223 0.125 0.000 2.046 222 L HA -0.101 4.145 4.340 -0.156 0.000 0.208 222 L C 2.353 179.341 176.870 0.197 0.000 1.077 222 L CA 1.446 56.372 54.840 0.144 0.000 0.747 222 L CB -0.522 41.684 42.059 0.244 0.000 0.896 222 L HN 0.262 nan 8.230 nan 0.000 0.432 223 Y N 0.552 121.012 120.300 0.267 0.000 2.421 223 Y HA -0.223 4.233 4.550 -0.157 0.000 0.292 223 Y C 2.525 178.447 175.900 0.037 0.000 1.136 223 Y CA 1.065 59.248 58.100 0.139 0.000 1.255 223 Y CB 0.012 38.598 38.460 0.209 0.000 0.991 223 Y HN 0.217 nan 8.280 nan 0.000 0.552 224 Q N 0.310 120.152 119.800 0.071 0.000 2.437 224 Q HA -0.094 4.153 4.340 -0.156 0.000 0.210 224 Q C 0.304 176.244 176.000 -0.100 0.000 0.972 224 Q CA 0.729 56.528 55.803 -0.008 0.000 0.903 224 Q CB -0.361 28.396 28.738 0.031 0.000 0.967 224 Q HN 0.513 nan 8.270 nan 0.000 0.486 225 Q N 0.327 120.044 119.800 -0.137 0.000 2.373 225 Q HA 0.082 4.329 4.340 -0.156 0.000 0.255 225 Q C 1.039 176.932 176.000 -0.178 0.000 0.980 225 Q CA -0.002 55.716 55.803 -0.141 0.000 0.882 225 Q CB 0.675 29.324 28.738 -0.148 0.000 1.249 225 Q HN 0.156 nan 8.270 nan 0.000 0.438 226 R N 1.563 121.991 120.500 -0.120 0.000 2.103 226 R HA -0.166 4.081 4.340 -0.156 0.000 0.242 226 R C 0.037 176.271 176.300 -0.109 0.000 1.142 226 R CA 1.761 57.800 56.100 -0.102 0.000 0.960 226 R CB 0.338 30.603 30.300 -0.058 0.000 0.858 226 R HN 0.598 nan 8.270 nan 0.000 0.439 227 D N -0.002 120.344 120.400 -0.091 0.000 2.424 227 D HA 0.091 4.637 4.640 -0.156 0.000 0.220 227 D C -0.704 175.611 176.300 0.025 0.000 1.150 227 D CA 0.032 54.022 54.000 -0.017 0.000 0.831 227 D CB 1.013 41.846 40.800 0.056 0.000 0.981 227 D HN -0.014 nan 8.370 nan 0.000 0.500 228 V N 1.569 121.385 119.914 -0.163 0.000 2.383 228 V HA 0.162 4.188 4.120 -0.156 0.000 0.275 228 V C 0.566 176.498 176.094 -0.271 0.000 1.036 228 V CA -0.317 61.866 62.300 -0.195 0.000 0.889 228 V CB 1.243 32.851 31.823 -0.359 0.000 0.985 228 V HN 0.034 nan 8.190 nan 0.000 0.459 229 N N 3.361 122.028 118.700 -0.054 0.000 2.235 229 N HA 0.532 5.179 4.740 -0.156 0.000 0.231 229 N C 0.395 175.983 175.510 0.129 0.000 1.177 229 N CA 0.318 53.393 53.050 0.041 0.000 0.874 229 N CB 1.179 39.714 38.487 0.081 0.000 1.097 229 N HN 0.919 nan 8.380 nan 0.000 0.518 230 G N 0.096 108.842 108.800 -0.089 0.000 2.320 230 G HA2 0.150 4.016 3.960 -0.156 0.000 0.274 230 G HA3 0.150 4.016 3.960 -0.156 0.000 0.274 230 G C -2.014 172.480 174.900 -0.676 0.000 1.324 230 G CA -0.988 43.928 45.100 -0.307 0.000 0.957 230 G HN 0.015 nan 8.290 nan 0.000 0.481 231 F N -0.966 119.110 119.950 0.211 0.000 2.613 231 F HA 0.783 5.217 4.527 -0.154 0.000 0.310 231 F C -0.424 175.475 175.800 0.165 0.000 1.085 231 F CA -0.857 57.266 58.000 0.206 0.000 0.945 231 F CB 2.233 41.350 39.000 0.195 0.000 1.298 231 F HN 0.506 nan 8.300 nan 0.000 0.455 232 L N 2.311 123.732 121.223 0.329 0.000 2.333 232 L HA 0.940 5.186 4.340 -0.156 0.000 0.280 232 L C -0.696 176.283 176.870 0.183 0.000 1.004 232 L CA -0.350 54.614 54.840 0.207 0.000 0.820 232 L CB 0.914 43.045 42.059 0.121 0.000 1.247 232 L HN 0.789 nan 8.230 nan 0.000 0.416 233 A N 2.861 125.781 122.820 0.167 0.000 2.567 233 A HA 0.890 5.116 4.320 -0.156 0.000 0.289 233 A C -0.201 177.398 177.584 0.025 0.000 1.177 233 A CA -0.201 51.913 52.037 0.128 0.000 0.694 233 A CB 0.536 19.672 19.000 0.227 0.000 1.292 233 A HN 0.870 nan 8.150 nan 0.000 0.425 239 K N 4.104 124.575 120.400 0.118 0.000 2.536 239 K HA 0.627 4.853 4.320 -0.156 0.000 0.269 239 K C -2.299 174.429 176.600 0.213 0.000 0.965 239 K CA -1.607 54.748 56.287 0.113 0.000 0.860 239 K CB 1.988 34.546 32.500 0.097 0.000 1.423 239 K HN 0.010 nan 8.250 nan 0.000 0.438 240 P HA -0.263 nan 4.420 nan 0.000 0.217 240 P C 0.614 178.040 177.300 0.210 0.000 1.148 240 P CA 1.395 64.579 63.100 0.141 0.000 0.828 240 P CB 0.163 31.899 31.700 0.059 0.000 0.783 241 E N -1.642 118.663 120.200 0.175 0.000 2.418 241 E HA -0.155 4.101 4.350 -0.156 0.000 0.197 241 E C 1.632 178.342 176.600 0.183 0.000 1.026 241 E CA 0.112 56.597 56.400 0.142 0.000 0.862 241 E CB -1.140 28.613 29.700 0.089 0.000 0.799 241 E HN 0.133 nan 8.360 nan 0.000 0.518 242 F N 1.913 121.937 119.950 0.123 0.000 2.192 242 F HA -0.202 4.230 4.527 -0.158 0.000 0.301 242 F C 1.828 177.653 175.800 0.042 0.000 1.079 242 F CA 1.100 59.151 58.000 0.085 0.000 1.303 242 F CB -0.128 38.960 39.000 0.148 0.000 1.024 242 F HN -0.098 nan 8.300 nan 0.000 0.494 243 V N 0.337 120.319 119.914 0.113 0.000 2.332 243 V HA -0.322 3.704 4.120 -0.156 0.000 0.248 243 V C 2.055 178.093 176.094 -0.092 0.000 1.055 243 V CA 2.287 64.584 62.300 -0.004 0.000 1.038 243 V CB -0.685 31.234 31.823 0.160 0.000 0.651 243 V HN 0.289 nan 8.190 nan 0.000 0.450 244 D N -0.317 120.055 120.400 -0.047 0.000 2.224 244 D HA -0.033 4.514 4.640 -0.156 0.000 0.205 244 D C 2.076 178.299 176.300 -0.129 0.000 0.965 244 D CA 0.980 54.941 54.000 -0.065 0.000 0.852 244 D CB -0.012 40.770 40.800 -0.030 0.000 0.947 244 D HN 0.408 nan 8.370 nan 0.000 0.494 245 I N 0.796 121.252 120.570 -0.190 0.000 2.252 245 I HA -0.200 3.877 4.170 -0.156 0.000 0.245 245 I C 2.392 178.344 176.117 -0.274 0.000 1.102 245 I CA 0.647 61.797 61.300 -0.250 0.000 1.385 245 I CB -0.110 37.754 38.000 -0.226 0.000 1.064 245 I HN -0.075 nan 8.210 nan 0.000 0.414 246 I N 0.917 121.204 120.570 -0.471 0.000 2.163 246 I HA -0.321 3.755 4.170 -0.156 0.000 0.243 246 I C 2.409 178.448 176.117 -0.130 0.000 1.085 246 I CA 1.616 62.680 61.300 -0.392 0.000 1.347 246 I CB -0.405 37.291 38.000 -0.506 0.000 1.044 246 I HN 0.177 nan 8.210 nan 0.000 0.408 247 K N 0.806 121.144 120.400 -0.103 0.000 2.211 247 K HA -0.070 4.156 4.320 -0.156 0.000 0.203 247 K C 2.031 178.564 176.600 -0.113 0.000 1.050 247 K CA 1.232 57.491 56.287 -0.046 0.000 0.945 247 K CB -0.183 32.289 32.500 -0.047 0.000 0.732 247 K HN 0.318 nan 8.250 nan 0.000 0.451 248 A N 1.541 124.299 122.820 -0.104 0.000 2.209 248 A HA -0.059 4.168 4.320 -0.156 0.000 0.212 248 A C 1.474 178.949 177.584 -0.181 0.000 1.158 248 A CA 1.037 53.025 52.037 -0.081 0.000 0.742 248 A CB -0.571 18.407 19.000 -0.035 0.000 0.790 248 A HN 0.345 nan 8.150 nan 0.000 0.472 249 T N -0.231 114.139 114.554 -0.305 0.000 3.820 249 T HA 0.414 4.670 4.350 -0.156 0.000 0.224 249 T C -0.017 174.157 174.700 -0.877 0.000 0.869 249 T CA -0.093 61.506 62.100 -0.834 0.000 0.932 249 T CB -1.056 67.573 68.868 -0.398 0.000 1.259 249 T HN 0.739 nan 8.240 nan 0.000 0.676 250 Q N 0.000 119.398 119.800 -0.670 0.000 2.315 250 Q HA 0.000 4.246 4.340 -0.156 0.000 0.214 250 Q CA 0.000 55.615 55.803 -0.314 0.000 1.022 250 Q CB 0.000 28.419 28.738 -0.531 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481