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 3enp_1_A DATA FIRST_RESID 2 DATA SEQUENCE QLTHQLDLFP ECRVTLLLFK DVKNAGDLRR KAXEGTIDGS LINPTVIVDP DATA SEQUENCE FQILVAANKA VHLYKLGKXK TRTLSTEIIF NLSPNNNISE ALKKFGISAN DATA SEQUENCE DTSILIVYIE EXXXQINQEY LISQVEGHQV SLKNLPEIXN ITEVKKIYKL DATA SEQUENCE SSQEESIGTL LDAIICRXST KDVL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 2 Q CB 0.000 28.732 28.738 -0.011 0.000 1.108 3 L N 1.418 122.625 121.223 -0.027 0.000 2.386 3 L HA 0.901 5.241 4.340 0.000 0.000 0.271 3 L C -1.152 175.710 176.870 -0.013 0.000 0.993 3 L CA 0.082 54.918 54.840 -0.006 0.000 0.819 3 L CB 2.547 44.608 42.059 0.003 0.000 1.294 3 L HN 0.908 nan 8.230 nan 0.000 0.414 4 T N 1.313 115.878 114.554 0.019 0.000 2.916 4 T HA 0.678 5.028 4.350 0.000 0.000 0.305 4 T C -1.579 173.171 174.700 0.083 0.000 1.119 4 T CA -0.418 61.690 62.100 0.013 0.000 1.008 4 T CB 1.097 69.948 68.868 -0.029 0.000 1.129 4 T HN 0.717 nan 8.240 nan 0.000 0.480 5 H N 1.140 120.188 119.070 -0.035 0.000 3.012 5 H HA 0.521 5.077 4.556 0.000 0.000 0.367 5 H C -0.735 174.593 175.328 -0.000 0.000 1.211 5 H CA -0.614 55.428 56.048 -0.009 0.000 1.139 5 H CB 1.777 31.536 29.762 -0.004 0.000 1.838 5 H HN 0.493 nan 8.280 nan 0.000 0.550 6 Q N 2.267 122.010 119.800 -0.095 0.000 2.340 6 Q HA 0.218 4.558 4.340 0.000 0.000 0.249 6 Q C -0.119 175.971 176.000 0.151 0.000 0.957 6 Q CA -0.303 55.514 55.803 0.023 0.000 0.882 6 Q CB 1.216 29.939 28.738 -0.024 0.000 1.235 6 Q HN 0.527 nan 8.270 nan 0.000 0.439 7 L N 1.767 123.079 121.223 0.148 0.000 2.436 7 L HA 0.021 4.361 4.340 0.000 0.000 0.265 7 L C 1.719 178.708 176.870 0.199 0.000 1.168 7 L CA -0.221 54.728 54.840 0.183 0.000 0.815 7 L CB 0.379 42.572 42.059 0.224 0.000 1.109 7 L HN 0.688 nan 8.230 nan 0.000 0.462 8 D N 1.227 121.748 120.400 0.202 0.000 2.103 8 D HA -0.183 4.457 4.640 0.000 0.000 0.190 8 D C 1.405 177.785 176.300 0.132 0.000 0.997 8 D CA 1.880 55.984 54.000 0.175 0.000 0.833 8 D CB 0.408 41.315 40.800 0.178 0.000 0.961 8 D HN 0.244 nan 8.370 nan 0.000 0.447 9 L N -0.835 120.489 121.223 0.168 0.000 2.693 9 L HA 0.209 4.549 4.340 0.000 0.000 0.235 9 L C -0.269 176.334 176.870 -0.445 0.000 1.127 9 L CA 0.263 55.023 54.840 -0.134 0.000 0.914 9 L CB 0.143 42.049 42.059 -0.254 0.000 1.193 9 L HN -0.072 nan 8.230 nan 0.000 0.502 10 F N -0.156 119.845 119.950 0.084 0.000 2.660 10 F HA 0.374 4.901 4.527 0.000 0.000 0.352 10 F C -1.626 174.207 175.800 0.056 0.000 1.257 10 F CA -1.473 56.566 58.000 0.064 0.000 1.200 10 F CB 0.983 40.033 39.000 0.084 0.000 1.473 10 F HN -0.108 nan 8.300 nan 0.000 0.561 11 P HA -0.188 nan 4.420 nan 0.000 0.225 11 P C 1.389 178.744 177.300 0.091 0.000 1.148 11 P CA 1.079 64.230 63.100 0.085 0.000 0.779 11 P CB 0.197 31.916 31.700 0.033 0.000 0.780 12 E N -0.968 119.308 120.200 0.126 0.000 2.502 12 E HA -0.042 4.308 4.350 0.000 0.000 0.194 12 E C -0.357 176.311 176.600 0.113 0.000 1.062 12 E CA 0.193 56.658 56.400 0.110 0.000 0.867 12 E CB -0.977 28.791 29.700 0.113 0.000 0.888 12 E HN 0.141 nan 8.360 nan 0.000 0.510 13 C N 0.960 120.342 119.300 0.135 0.000 2.411 13 C HA 0.651 5.111 4.460 0.000 0.000 0.330 13 C C 0.081 175.116 174.990 0.075 0.000 1.224 13 C CA -0.746 58.333 59.018 0.100 0.000 1.770 13 C CB 0.711 28.516 27.740 0.108 0.000 2.297 13 C HN 0.250 nan 8.230 nan 0.000 0.507 14 R N 1.174 121.701 120.500 0.045 0.000 2.599 14 R HA 0.697 5.037 4.340 0.000 0.000 0.295 14 R C -1.396 174.888 176.300 -0.025 0.000 0.963 14 R CA -0.363 55.746 56.100 0.016 0.000 0.883 14 R CB 1.712 32.017 30.300 0.007 0.000 1.171 14 R HN 0.585 nan 8.270 nan 0.000 0.450 15 V N 2.297 122.191 119.914 -0.034 0.000 2.394 15 V HA 0.414 4.534 4.120 0.000 0.000 0.282 15 V C -0.069 175.915 176.094 -0.184 0.000 1.031 15 V CA -0.582 61.655 62.300 -0.105 0.000 0.881 15 V CB 1.628 33.415 31.823 -0.059 0.000 0.982 15 V HN 0.743 nan 8.190 nan 0.000 0.451 16 T N 6.330 120.635 114.554 -0.415 0.000 2.797 16 T HA 0.731 5.081 4.350 0.000 0.000 0.279 16 T C -0.605 173.878 174.700 -0.362 0.000 0.991 16 T CA -0.336 61.473 62.100 -0.485 0.000 0.979 16 T CB 1.282 69.635 68.868 -0.859 0.000 0.943 16 T HN 0.306 nan 8.240 nan 0.000 0.444 17 L N 3.901 125.024 121.223 -0.167 0.000 2.333 17 L HA 0.589 4.929 4.340 0.000 0.000 0.280 17 L C -1.036 175.814 176.870 -0.032 0.000 1.004 17 L CA -0.637 54.161 54.840 -0.069 0.000 0.820 17 L CB 1.452 43.484 42.059 -0.044 0.000 1.247 17 L HN 0.331 nan 8.230 nan 0.000 0.416 18 L N 4.182 125.423 121.223 0.031 0.000 2.349 18 L HA 0.559 4.899 4.340 0.000 0.000 0.278 18 L C -0.705 176.122 176.870 -0.070 0.000 0.996 18 L CA -0.390 54.438 54.840 -0.021 0.000 0.825 18 L CB 1.663 43.821 42.059 0.165 0.000 1.243 18 L HN 0.397 nan 8.230 nan 0.000 0.412 19 L N 3.881 124.948 121.223 -0.259 0.000 2.334 19 L HA 0.708 5.048 4.340 0.000 0.000 0.275 19 L C -1.311 175.268 176.870 -0.484 0.000 1.036 19 L CA 0.083 54.809 54.840 -0.190 0.000 0.807 19 L CB 1.316 43.315 42.059 -0.100 0.000 1.231 19 L HN 0.338 nan 8.230 nan 0.000 0.438 20 F N 2.912 122.874 119.950 0.020 0.000 2.561 20 F HA 0.736 5.263 4.527 -0.000 0.000 0.313 20 F C 0.191 175.997 175.800 0.010 0.000 1.126 20 F CA -0.504 57.505 58.000 0.014 0.000 0.918 20 F CB 1.547 40.554 39.000 0.012 0.000 1.199 20 F HN 0.443 nan 8.300 nan 0.000 0.444 21 K N 0.269 120.776 120.400 0.178 0.000 2.281 21 K HA 0.704 5.024 4.320 0.000 0.000 0.242 21 K C -0.257 176.404 176.600 0.101 0.000 0.971 21 K CA -0.712 55.639 56.287 0.107 0.000 0.834 21 K CB 0.693 33.227 32.500 0.057 0.000 1.181 21 K HN 0.681 nan 8.250 nan 0.000 0.435 22 D N -0.191 120.247 120.400 0.064 0.000 2.746 22 D HA -0.118 4.522 4.640 0.000 0.000 0.236 22 D C -0.487 175.837 176.300 0.039 0.000 1.129 22 D CA 0.965 54.992 54.000 0.045 0.000 0.691 22 D CB -1.661 39.163 40.800 0.040 0.000 1.077 22 D HN 0.431 nan 8.370 nan 0.000 0.432 23 V N 0.848 120.783 119.914 0.036 0.000 2.488 23 V HA 0.096 4.217 4.120 0.000 0.000 0.277 23 V C 1.675 177.762 176.094 -0.012 0.000 1.046 23 V CA -0.015 62.286 62.300 0.002 0.000 0.986 23 V CB 1.847 33.664 31.823 -0.011 0.000 0.989 23 V HN 0.032 nan 8.190 nan 0.000 0.475 24 K N 3.287 123.672 120.400 -0.025 0.000 2.242 24 K HA 0.069 4.389 4.320 0.000 0.000 0.200 24 K C 0.999 177.580 176.600 -0.032 0.000 1.050 24 K CA 0.531 56.804 56.287 -0.023 0.000 0.981 24 K CB 0.172 32.659 32.500 -0.022 0.000 0.795 24 K HN 0.813 nan 8.250 nan 0.000 0.477 25 N N 0.323 118.994 118.700 -0.048 0.000 2.458 25 N HA 0.116 4.856 4.740 0.000 0.000 0.274 25 N C 0.784 176.261 175.510 -0.056 0.000 1.242 25 N CA 0.061 53.080 53.050 -0.052 0.000 0.904 25 N CB 0.768 39.216 38.487 -0.066 0.000 1.206 25 N HN -0.123 nan 8.380 nan 0.000 0.510 26 A N 0.774 123.567 122.820 -0.044 0.000 1.908 26 A HA 0.003 4.323 4.320 0.000 0.000 0.218 26 A C 2.187 179.752 177.584 -0.032 0.000 1.181 26 A CA 1.785 53.800 52.037 -0.038 0.000 0.627 26 A CB -1.318 17.668 19.000 -0.023 0.000 0.818 26 A HN 0.447 nan 8.150 nan 0.000 0.445 27 G N -0.522 108.262 108.800 -0.027 0.000 2.469 27 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 27 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 27 G C 1.192 176.077 174.900 -0.026 0.000 1.150 27 G CA 1.507 46.593 45.100 -0.022 0.000 0.763 27 G HN 0.563 nan 8.290 nan 0.000 0.561 28 D N -0.339 120.040 120.400 -0.034 0.000 2.162 28 D HA 0.073 4.713 4.640 0.000 0.000 0.203 28 D C 2.590 178.864 176.300 -0.043 0.000 0.967 28 D CA 0.149 54.127 54.000 -0.037 0.000 0.840 28 D CB -0.023 40.752 40.800 -0.042 0.000 0.972 28 D HN 0.253 nan 8.370 nan 0.000 0.482 29 L N 0.343 121.533 121.223 -0.055 0.000 2.131 29 L HA -0.124 4.217 4.340 0.000 0.000 0.210 29 L C 2.449 179.296 176.870 -0.038 0.000 1.092 29 L CA 0.856 55.659 54.840 -0.062 0.000 0.759 29 L CB -0.282 41.727 42.059 -0.084 0.000 0.903 29 L HN 0.023 nan 8.230 nan 0.000 0.435 30 R N 0.445 120.929 120.500 -0.027 0.000 2.066 30 R HA -0.181 4.159 4.340 0.000 0.000 0.232 30 R C 2.767 179.060 176.300 -0.012 0.000 1.131 30 R CA 1.622 57.714 56.100 -0.013 0.000 0.955 30 R CB -0.141 30.154 30.300 -0.009 0.000 0.851 30 R HN 0.243 nan 8.270 nan 0.000 0.432 31 R N 1.643 122.134 120.500 -0.015 0.000 2.083 31 R HA -0.126 4.214 4.340 0.000 0.000 0.237 31 R C 2.149 178.442 176.300 -0.012 0.000 1.137 31 R CA 1.943 58.035 56.100 -0.013 0.000 0.951 31 R CB -1.049 29.242 30.300 -0.015 0.000 0.851 31 R HN 0.374 nan 8.270 nan 0.000 0.434 32 K N -0.026 120.363 120.400 -0.018 0.000 2.148 32 K HA 0.153 4.474 4.320 0.000 0.000 0.204 32 K C 1.606 178.200 176.600 -0.010 0.000 1.050 32 K CA 0.507 56.785 56.287 -0.016 0.000 0.942 32 K CB -0.367 32.117 32.500 -0.027 0.000 0.724 32 K HN 0.563 nan 8.250 nan 0.000 0.446 36 G N 2.295 111.097 108.800 0.003 0.000 2.176 36 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 36 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 36 G C 0.696 175.603 174.900 0.010 0.000 1.024 36 G CA 1.189 46.292 45.100 0.005 0.000 0.755 36 G HN 0.395 nan 8.290 nan 0.000 0.507 37 T N -2.135 112.426 114.554 0.013 0.000 3.235 37 T HA 0.614 4.965 4.350 0.000 0.000 0.251 37 T C 0.628 175.353 174.700 0.041 0.000 1.060 37 T CA 0.398 62.516 62.100 0.031 0.000 0.949 37 T CB 0.221 69.109 68.868 0.032 0.000 1.020 37 T HN 1.038 nan 8.240 nan 0.000 0.564 38 I N 0.774 121.355 120.570 0.019 0.000 2.644 38 I HA 0.374 4.544 4.170 0.000 0.000 0.291 38 I C -1.564 174.552 176.117 -0.001 0.000 1.180 38 I CA -0.921 60.383 61.300 0.007 0.000 1.040 38 I CB 2.005 39.987 38.000 -0.030 0.000 1.255 38 I HN -0.042 nan 8.210 nan 0.000 0.422 39 D N 5.273 125.663 120.400 -0.017 0.000 2.339 39 D HA 0.608 5.248 4.640 0.000 0.000 0.245 39 D C 0.347 176.647 176.300 -0.000 0.000 1.115 39 D CA 0.884 54.862 54.000 -0.036 0.000 0.917 39 D CB 1.585 42.310 40.800 -0.125 0.000 1.192 39 D HN 0.978 nan 8.370 nan 0.000 0.428 40 G N 0.367 109.195 108.800 0.046 0.000 2.663 40 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 40 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 40 G C -0.773 174.172 174.900 0.075 0.000 1.288 40 G CA -0.781 44.387 45.100 0.114 0.000 0.836 40 G HN 0.408 nan 8.290 nan 0.000 0.584 41 S N 0.022 115.773 115.700 0.084 0.000 2.457 41 S HA 0.633 5.103 4.470 0.000 0.000 0.289 41 S C 0.457 175.104 174.600 0.079 0.000 1.163 41 S CA -0.598 57.641 58.200 0.064 0.000 1.078 41 S CB 1.129 64.361 63.200 0.053 0.000 0.987 41 S HN 0.626 nan 8.310 nan 0.000 0.482 42 L N 4.332 125.595 121.223 0.066 0.000 2.264 42 L HA 0.555 4.895 4.340 0.000 0.000 0.289 42 L C -0.580 176.337 176.870 0.078 0.000 1.044 42 L CA -0.275 54.605 54.840 0.068 0.000 0.807 42 L CB 0.508 42.591 42.059 0.040 0.000 1.192 42 L HN 0.522 nan 8.230 nan 0.000 0.425 43 I N 3.004 123.630 120.570 0.092 0.000 2.545 43 I HA 0.232 4.402 4.170 0.000 0.000 0.292 43 I C 0.073 176.249 176.117 0.097 0.000 1.040 43 I CA -0.683 60.683 61.300 0.109 0.000 1.068 43 I CB 2.127 40.199 38.000 0.120 0.000 1.251 43 I HN 0.503 nan 8.210 nan 0.000 0.424 44 N N 7.510 126.263 118.700 0.089 0.000 2.429 44 N HA 0.061 4.802 4.740 0.000 0.000 0.271 44 N C -1.899 173.649 175.510 0.063 0.000 1.272 44 N CA -1.127 51.952 53.050 0.048 0.000 0.921 44 N CB 1.058 39.537 38.487 -0.013 0.000 1.128 44 N HN 0.277 nan 8.380 nan 0.000 0.481 45 P HA 0.011 nan 4.420 nan 0.000 0.236 45 P C 1.075 178.403 177.300 0.046 0.000 1.177 45 P CA 0.693 63.829 63.100 0.061 0.000 0.773 45 P CB 0.062 31.796 31.700 0.057 0.000 0.878 46 T N -2.689 111.880 114.554 0.024 0.000 3.035 46 T HA -0.039 4.311 4.350 0.000 0.000 0.268 46 T C 1.221 175.933 174.700 0.019 0.000 1.109 46 T CA 1.002 63.109 62.100 0.012 0.000 1.119 46 T CB -1.121 67.742 68.868 -0.010 0.000 0.900 46 T HN 0.068 nan 8.240 nan 0.000 0.503 47 V N -1.111 118.821 119.914 0.031 0.000 3.121 47 V HA 0.524 4.645 4.120 0.000 0.000 0.344 47 V C -0.253 175.962 176.094 0.202 0.000 1.390 47 V CA -0.996 61.356 62.300 0.086 0.000 1.177 47 V CB -0.654 31.141 31.823 -0.047 0.000 1.163 47 V HN 0.261 nan 8.190 nan 0.000 0.484 48 I N 2.185 122.838 120.570 0.138 0.000 2.354 48 I HA 0.301 4.472 4.170 0.000 0.000 0.286 48 I C 1.165 177.326 176.117 0.073 0.000 1.007 48 I CA -0.393 60.982 61.300 0.124 0.000 1.167 48 I CB 1.539 39.602 38.000 0.104 0.000 1.320 48 I HN 0.166 nan 8.210 nan 0.000 0.458 49 V N 1.385 121.333 119.914 0.055 0.000 3.235 49 V HA 0.294 4.414 4.120 0.000 0.000 0.259 49 V C 0.418 176.525 176.094 0.022 0.000 1.133 49 V CA 0.875 63.192 62.300 0.028 0.000 1.128 49 V CB 0.146 31.973 31.823 0.007 0.000 0.757 49 V HN 0.786 nan 8.190 nan 0.000 0.469 50 D N -1.005 119.414 120.400 0.032 0.000 2.745 50 D HA 0.267 4.908 4.640 0.000 0.000 0.221 50 D C -2.646 173.682 176.300 0.047 0.000 1.237 50 D CA -0.905 53.119 54.000 0.039 0.000 0.781 50 D CB 2.354 43.183 40.800 0.049 0.000 1.575 50 D HN -0.170 nan 8.370 nan 0.000 0.482 51 P HA -0.117 nan 4.420 nan 0.000 0.217 51 P C 1.473 178.774 177.300 0.002 0.000 1.151 51 P CA 0.801 63.907 63.100 0.010 0.000 0.849 51 P CB -0.046 31.655 31.700 0.002 0.000 0.787 52 F N 0.573 120.461 119.950 -0.103 0.000 2.192 52 F HA -0.242 4.285 4.527 0.000 0.000 0.301 52 F C 2.395 178.132 175.800 -0.106 0.000 1.079 52 F CA 1.666 59.592 58.000 -0.125 0.000 1.303 52 F CB -0.697 38.237 39.000 -0.110 0.000 1.024 52 F HN -0.058 nan 8.300 nan 0.000 0.494 53 Q N -0.015 119.749 119.800 -0.060 0.000 2.084 53 Q HA -0.201 4.140 4.340 0.000 0.000 0.202 53 Q C 2.168 178.056 176.000 -0.187 0.000 0.978 53 Q CA 1.959 57.686 55.803 -0.126 0.000 0.844 53 Q CB -0.088 28.630 28.738 -0.033 0.000 0.898 53 Q HN 0.393 nan 8.270 nan 0.000 0.426 54 I N 0.782 121.268 120.570 -0.139 0.000 2.202 54 I HA -0.273 3.897 4.170 0.000 0.000 0.242 54 I C 2.350 178.343 176.117 -0.207 0.000 1.091 54 I CA 1.149 62.370 61.300 -0.132 0.000 1.368 54 I CB -1.343 36.609 38.000 -0.080 0.000 1.058 54 I HN 0.344 nan 8.210 nan 0.000 0.410 55 L N 0.234 121.287 121.223 -0.285 0.000 1.990 55 L HA -0.232 4.108 4.340 0.000 0.000 0.213 55 L C 2.754 179.388 176.870 -0.394 0.000 1.072 55 L CA 1.187 55.823 54.840 -0.340 0.000 0.755 55 L CB -0.964 40.832 42.059 -0.437 0.000 0.889 55 L HN 0.051 nan 8.230 nan 0.000 0.432 56 V N 0.303 119.875 119.914 -0.570 0.000 2.324 56 V HA -0.344 3.777 4.120 0.000 0.000 0.250 56 V C 2.773 178.693 176.094 -0.289 0.000 1.060 56 V CA 2.009 64.038 62.300 -0.452 0.000 1.042 56 V CB -0.995 30.549 31.823 -0.466 0.000 0.650 56 V HN 0.526 nan 8.190 nan 0.000 0.450 57 A N -0.439 122.232 122.820 -0.248 0.000 1.969 57 A HA -0.009 4.311 4.320 0.000 0.000 0.218 57 A C 2.370 179.859 177.584 -0.158 0.000 1.169 57 A CA 1.918 53.844 52.037 -0.185 0.000 0.635 57 A CB -0.584 18.318 19.000 -0.164 0.000 0.810 57 A HN 0.570 nan 8.150 nan 0.000 0.445 58 A N 0.166 122.887 122.820 -0.165 0.000 1.874 58 A HA -0.119 4.202 4.320 0.000 0.000 0.214 58 A C 1.970 179.459 177.584 -0.159 0.000 1.189 58 A CA 1.351 53.307 52.037 -0.134 0.000 0.615 58 A CB -0.570 18.361 19.000 -0.114 0.000 0.830 58 A HN 0.529 nan 8.150 nan 0.000 0.443 59 N N 0.160 118.731 118.700 -0.214 0.000 2.036 59 N HA -0.210 4.530 4.740 0.000 0.000 0.195 59 N C 1.789 177.000 175.510 -0.498 0.000 1.037 59 N CA 1.781 54.622 53.050 -0.350 0.000 0.855 59 N CB -0.348 37.928 38.487 -0.351 0.000 1.033 59 N HN 0.616 nan 8.380 nan 0.000 0.423 60 K N 0.956 121.160 120.400 -0.328 0.000 2.097 60 K HA -0.056 4.264 4.320 0.000 0.000 0.206 60 K C 1.951 178.490 176.600 -0.100 0.000 1.049 60 K CA 1.246 57.397 56.287 -0.226 0.000 0.933 60 K CB -0.033 32.382 32.500 -0.141 0.000 0.717 60 K HN 0.105 nan 8.250 nan 0.000 0.442 61 A N 0.579 123.351 122.820 -0.081 0.000 1.898 61 A HA -0.077 4.244 4.320 0.000 0.000 0.216 61 A C 2.214 179.821 177.584 0.038 0.000 1.181 61 A CA 1.373 53.405 52.037 -0.008 0.000 0.620 61 A CB -0.503 18.475 19.000 -0.036 0.000 0.819 61 A HN 0.164 nan 8.150 nan 0.000 0.442 62 V N -0.063 119.852 119.914 0.002 0.000 2.358 62 V HA -0.276 3.844 4.120 0.000 0.000 0.246 62 V C 2.199 178.408 176.094 0.190 0.000 1.047 62 V CA 2.084 64.427 62.300 0.071 0.000 1.035 62 V CB -1.242 30.585 31.823 0.008 0.000 0.658 62 V HN 0.721 nan 8.190 nan 0.000 0.452 63 H N -0.749 118.355 119.070 0.058 0.000 2.489 63 H HA -0.100 4.456 4.556 0.000 0.000 0.295 63 H C 2.140 177.516 175.328 0.080 0.000 1.082 63 H CA 1.133 57.240 56.048 0.099 0.000 1.295 63 H CB 0.104 29.936 29.762 0.117 0.000 1.380 63 H HN 0.347 nan 8.280 nan 0.000 0.548 64 L N -0.843 120.502 121.223 0.203 0.000 2.253 64 L HA -0.093 4.247 4.340 0.000 0.000 0.205 64 L C 2.289 179.240 176.870 0.136 0.000 1.078 64 L CA 0.205 55.130 54.840 0.141 0.000 0.805 64 L CB -0.270 41.863 42.059 0.122 0.000 0.963 64 L HN 0.215 nan 8.230 nan 0.000 0.459 65 Y N 1.736 122.044 120.300 0.013 0.000 2.165 65 Y HA -0.247 4.303 4.550 0.001 0.000 0.286 65 Y C 2.304 178.187 175.900 -0.029 0.000 1.155 65 Y CA 1.531 59.623 58.100 -0.014 0.000 1.164 65 Y CB -0.092 38.349 38.460 -0.031 0.000 0.978 65 Y HN -0.024 nan 8.280 nan 0.000 0.513 66 K N -0.099 120.267 120.400 -0.056 0.000 2.515 66 K HA -0.020 4.300 4.320 0.000 0.000 0.196 66 K C 1.213 177.746 176.600 -0.110 0.000 1.038 66 K CA 0.886 57.077 56.287 -0.159 0.000 0.967 66 K CB -0.017 32.405 32.500 -0.130 0.000 0.780 66 K HN 0.419 nan 8.250 nan 0.000 0.483 67 L N -0.999 120.184 121.223 -0.067 0.000 2.817 67 L HA 0.185 4.525 4.340 0.000 0.000 0.248 67 L C 0.816 177.652 176.870 -0.056 0.000 1.133 67 L CA -0.028 54.786 54.840 -0.042 0.000 0.935 67 L CB 0.659 42.720 42.059 0.004 0.000 1.266 67 L HN 0.230 nan 8.230 nan 0.000 0.535 68 G N 1.233 109.981 108.800 -0.086 0.000 2.221 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.265 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.265 68 G C 0.192 175.087 174.900 -0.009 0.000 1.041 68 G CA 0.295 45.357 45.100 -0.062 0.000 0.807 68 G HN 0.167 nan 8.290 nan 0.000 0.502 72 T N -2.643 111.840 114.554 -0.117 0.000 2.927 72 T HA 0.427 4.777 4.350 0.000 0.000 0.286 72 T C 0.847 175.516 174.700 -0.051 0.000 1.040 72 T CA -0.882 61.135 62.100 -0.138 0.000 1.010 72 T CB 2.139 70.906 68.868 -0.168 0.000 1.177 72 T HN 0.012 nan 8.240 nan 0.000 0.546 73 R N -0.273 120.197 120.500 -0.049 0.000 2.159 73 R HA 0.013 4.353 4.340 0.000 0.000 0.237 73 R C 0.771 177.079 176.300 0.013 0.000 1.131 73 R CA 1.599 57.689 56.100 -0.017 0.000 0.982 73 R CB -0.318 29.969 30.300 -0.022 0.000 0.868 73 R HN 0.861 nan 8.270 nan 0.000 0.453 74 T N -2.947 111.613 114.554 0.010 0.000 2.840 74 T HA 0.099 4.449 4.350 0.000 0.000 0.317 74 T C 0.323 175.012 174.700 -0.019 0.000 1.401 74 T CA -0.906 61.204 62.100 0.015 0.000 1.028 74 T CB 1.101 69.972 68.868 0.004 0.000 1.317 74 T HN -0.057 nan 8.240 nan 0.000 0.495 75 L N 2.893 124.060 121.223 -0.094 0.000 2.079 75 L HA 0.094 4.434 4.340 0.000 0.000 0.210 75 L C 2.493 179.302 176.870 -0.101 0.000 1.081 75 L CA 2.312 57.037 54.840 -0.191 0.000 0.752 75 L CB -1.011 40.768 42.059 -0.467 0.000 0.896 75 L HN 0.777 nan 8.230 nan 0.000 0.433 76 S N -1.734 113.930 115.700 -0.061 0.000 2.387 76 S HA -0.130 4.340 4.470 0.000 0.000 0.226 76 S C 1.790 176.394 174.600 0.006 0.000 1.026 76 S CA 1.485 59.674 58.200 -0.019 0.000 0.972 76 S CB -0.227 62.972 63.200 -0.001 0.000 0.814 76 S HN 0.542 nan 8.310 nan 0.000 0.477 77 T N 1.228 115.786 114.554 0.006 0.000 2.951 77 T HA -0.035 4.315 4.350 0.000 0.000 0.268 77 T C 1.783 176.517 174.700 0.056 0.000 1.073 77 T CA 1.168 63.284 62.100 0.025 0.000 1.134 77 T CB -0.159 68.708 68.868 -0.001 0.000 0.884 77 T HN 0.362 nan 8.240 nan 0.000 0.479 78 E N 0.928 121.151 120.200 0.039 0.000 2.106 78 E HA 0.003 4.354 4.350 0.000 0.000 0.192 78 E C 1.941 178.594 176.600 0.089 0.000 0.984 78 E CA 0.854 57.306 56.400 0.086 0.000 0.806 78 E CB -0.316 29.414 29.700 0.050 0.000 0.750 78 E HN 0.494 nan 8.360 nan 0.000 0.458 79 I N 0.308 120.892 120.570 0.023 0.000 2.179 79 I HA -0.265 3.905 4.170 0.000 0.000 0.242 79 I C 2.190 178.301 176.117 -0.010 0.000 1.088 79 I CA 1.051 62.342 61.300 -0.014 0.000 1.357 79 I CB -0.290 37.694 38.000 -0.027 0.000 1.051 79 I HN 0.169 nan 8.210 nan 0.000 0.409 80 I N 0.032 120.623 120.570 0.036 0.000 2.179 80 I HA -0.328 3.843 4.170 0.000 0.000 0.242 80 I C 2.558 178.689 176.117 0.024 0.000 1.088 80 I CA 1.491 62.821 61.300 0.050 0.000 1.357 80 I CB -0.502 37.563 38.000 0.109 0.000 1.051 80 I HN 0.161 nan 8.210 nan 0.000 0.409 81 F N 2.661 122.567 119.950 -0.074 0.000 2.126 81 F HA -0.230 4.298 4.527 0.000 0.000 0.299 81 F C 2.238 177.948 175.800 -0.149 0.000 1.096 81 F CA 1.629 59.575 58.000 -0.090 0.000 1.255 81 F CB -0.570 38.402 39.000 -0.048 0.000 0.997 81 F HN 0.093 nan 8.300 nan 0.000 0.479 82 N N 0.651 119.237 118.700 -0.190 0.000 2.443 82 N HA -0.122 4.618 4.740 0.000 0.000 0.184 82 N C 1.917 177.207 175.510 -0.367 0.000 1.037 82 N CA 1.047 53.913 53.050 -0.306 0.000 0.896 82 N CB -0.397 37.993 38.487 -0.161 0.000 0.959 82 N HN 0.383 nan 8.380 nan 0.000 0.442 83 L N -0.412 120.542 121.223 -0.448 0.000 2.179 83 L HA 0.030 4.370 4.340 0.000 0.000 0.208 83 L C 1.159 177.499 176.870 -0.883 0.000 1.096 83 L CA 0.239 54.724 54.840 -0.593 0.000 0.779 83 L CB -0.258 41.396 42.059 -0.676 0.000 0.922 83 L HN -0.007 nan 8.230 nan 0.000 0.443 84 S N 0.103 115.190 115.700 -1.022 0.000 2.548 84 S HA 0.147 4.617 4.470 0.000 0.000 0.277 84 S C -1.547 172.816 174.600 -0.395 0.000 1.315 84 S CA -1.336 56.436 58.200 -0.712 0.000 1.050 84 S CB 0.971 63.955 63.200 -0.360 0.000 0.918 84 S HN -0.066 nan 8.310 nan 0.000 0.497 85 P HA 0.072 nan 4.420 nan 0.000 0.231 85 P C -0.427 176.805 177.300 -0.114 0.000 1.168 85 P CA 0.554 63.588 63.100 -0.110 0.000 0.779 85 P CB -0.096 31.592 31.700 -0.020 0.000 0.844 86 N N -0.553 118.079 118.700 -0.113 0.000 2.482 86 N HA 0.164 4.904 4.740 0.000 0.000 0.279 86 N C 1.004 176.496 175.510 -0.029 0.000 1.182 86 N CA -0.638 52.386 53.050 -0.043 0.000 0.969 86 N CB 0.483 38.976 38.487 0.010 0.000 1.201 86 N HN -0.210 nan 8.380 nan 0.000 0.523 87 N N 0.187 118.934 118.700 0.079 0.000 2.333 87 N HA -0.081 4.659 4.740 0.000 0.000 0.178 87 N C -0.257 175.477 175.510 0.373 0.000 1.018 87 N CA 0.514 53.701 53.050 0.229 0.000 0.882 87 N CB -0.287 38.291 38.487 0.152 0.000 0.984 87 N HN 0.524 nan 8.380 nan 0.000 0.434 88 N N 1.882 120.719 118.700 0.228 0.000 2.434 88 N HA -0.011 4.729 4.740 0.000 0.000 0.268 88 N C 1.226 176.887 175.510 0.251 0.000 1.256 88 N CA 0.020 53.173 53.050 0.172 0.000 0.914 88 N CB 0.645 39.193 38.487 0.102 0.000 1.088 88 N HN 0.104 nan 8.380 nan 0.000 0.478 89 I N 2.376 122.993 120.570 0.079 0.000 2.113 89 I HA -0.337 3.833 4.170 0.000 0.000 0.238 89 I C 2.309 178.461 176.117 0.059 0.000 1.070 89 I CA 1.349 62.602 61.300 -0.077 0.000 1.332 89 I CB -0.500 37.290 38.000 -0.351 0.000 1.044 89 I HN 0.614 nan 8.210 nan 0.000 0.402 90 S N 0.325 116.040 115.700 0.026 0.000 2.399 90 S HA -0.244 4.226 4.470 0.000 0.000 0.231 90 S C 1.878 176.518 174.600 0.067 0.000 1.022 90 S CA 1.391 59.612 58.200 0.034 0.000 0.983 90 S CB -0.531 62.677 63.200 0.013 0.000 0.803 90 S HN 0.618 nan 8.310 nan 0.000 0.480 91 E N 2.005 122.257 120.200 0.087 0.000 2.107 91 E HA -0.059 4.291 4.350 0.000 0.000 0.191 91 E C 2.094 178.778 176.600 0.140 0.000 0.982 91 E CA 0.968 57.422 56.400 0.090 0.000 0.809 91 E CB -0.500 29.246 29.700 0.076 0.000 0.756 91 E HN 0.620 nan 8.360 nan 0.000 0.459 92 A N 1.689 124.636 122.820 0.212 0.000 1.898 92 A HA -0.074 4.246 4.320 0.000 0.000 0.216 92 A C 2.349 180.119 177.584 0.311 0.000 1.181 92 A CA 1.121 53.338 52.037 0.299 0.000 0.620 92 A CB -0.607 18.592 19.000 0.331 0.000 0.819 92 A HN 0.307 nan 8.150 nan 0.000 0.442 93 L N -0.605 120.746 121.223 0.214 0.000 2.093 93 L HA -0.163 4.177 4.340 0.000 0.000 0.208 93 L C 2.557 179.499 176.870 0.120 0.000 1.085 93 L CA 1.809 56.746 54.840 0.162 0.000 0.755 93 L CB -0.539 41.580 42.059 0.100 0.000 0.904 93 L HN 0.457 nan 8.230 nan 0.000 0.435 94 K N 1.099 121.553 120.400 0.089 0.000 2.026 94 K HA -0.208 4.112 4.320 0.000 0.000 0.208 94 K C 2.122 178.723 176.600 0.002 0.000 1.048 94 K CA 1.607 57.918 56.287 0.039 0.000 0.929 94 K CB 0.110 32.626 32.500 0.026 0.000 0.713 94 K HN 0.121 nan 8.250 nan 0.000 0.439 95 K N -0.841 119.552 120.400 -0.011 0.000 2.116 95 K HA -0.018 4.303 4.320 0.000 0.000 0.203 95 K C 1.611 178.004 176.600 -0.345 0.000 1.052 95 K CA 1.215 57.377 56.287 -0.209 0.000 0.952 95 K CB 0.075 32.383 32.500 -0.320 0.000 0.729 95 K HN 0.100 nan 8.250 nan 0.000 0.446 96 F N -0.230 119.721 119.950 0.001 0.000 2.678 96 F HA 0.243 4.770 4.527 0.001 0.000 0.291 96 F C 1.442 177.256 175.800 0.024 0.000 1.123 96 F CA -0.329 57.678 58.000 0.012 0.000 1.395 96 F CB 0.157 39.164 39.000 0.012 0.000 1.121 96 F HN -0.060 nan 8.300 nan 0.000 0.592 97 G N 0.724 109.621 108.800 0.162 0.000 2.557 97 G HA2 0.472 4.432 3.960 0.000 0.000 0.292 97 G HA3 0.472 4.432 3.960 0.000 0.000 0.292 97 G C -0.322 174.611 174.900 0.055 0.000 1.237 97 G CA -0.644 44.518 45.100 0.104 0.000 0.978 97 G HN 0.173 nan 8.290 nan 0.000 0.498 98 I N -1.457 119.139 120.570 0.042 0.000 2.713 98 I HA 0.670 4.840 4.170 0.000 0.000 0.300 98 I C 0.194 176.317 176.117 0.009 0.000 1.009 98 I CA -0.658 60.655 61.300 0.022 0.000 1.305 98 I CB 1.787 39.798 38.000 0.019 0.000 1.430 98 I HN 0.438 nan 8.210 nan 0.000 0.546 99 S N 2.971 118.671 115.700 -0.000 0.000 2.634 99 S HA 0.712 5.182 4.470 0.000 0.000 0.296 99 S C 0.763 175.358 174.600 -0.008 0.000 1.104 99 S CA -0.398 57.799 58.200 -0.005 0.000 0.920 99 S CB 1.545 64.739 63.200 -0.010 0.000 1.111 99 S HN 0.966 nan 8.310 nan 0.000 0.493 100 A N 1.021 123.836 122.820 -0.009 0.000 2.032 100 A HA -0.113 4.207 4.320 0.000 0.000 0.221 100 A C 1.384 178.961 177.584 -0.012 0.000 1.165 100 A CA 1.422 53.452 52.037 -0.012 0.000 0.645 100 A CB -0.921 18.072 19.000 -0.011 0.000 0.807 100 A HN 0.864 nan 8.150 nan 0.000 0.453 101 N N 0.384 119.078 118.700 -0.011 0.000 2.321 101 N HA 0.058 4.798 4.740 0.000 0.000 0.242 101 N C -1.148 174.357 175.510 -0.008 0.000 1.141 101 N CA -0.208 52.836 53.050 -0.010 0.000 0.864 101 N CB 0.294 38.776 38.487 -0.010 0.000 1.100 101 N HN 0.355 nan 8.380 nan 0.000 0.510 102 D N 0.359 120.755 120.400 -0.006 0.000 2.264 102 D HA 0.078 4.718 4.640 0.000 0.000 0.249 102 D C 1.399 177.701 176.300 0.003 0.000 1.070 102 D CA 0.275 54.274 54.000 -0.001 0.000 0.912 102 D CB 1.649 42.450 40.800 0.002 0.000 1.193 102 D HN 0.187 nan 8.370 nan 0.000 0.427 103 T N -2.687 111.873 114.554 0.010 0.000 3.040 103 T HA 0.234 4.584 4.350 0.000 0.000 0.266 103 T C 0.454 175.176 174.700 0.036 0.000 1.005 103 T CA -0.297 61.813 62.100 0.017 0.000 0.906 103 T CB 0.272 69.148 68.868 0.014 0.000 1.082 103 T HN 0.088 nan 8.240 nan 0.000 0.531 104 S N 0.756 116.481 115.700 0.041 0.000 2.521 104 S HA 0.780 5.250 4.470 0.000 0.000 0.295 104 S C -1.007 173.640 174.600 0.078 0.000 1.098 104 S CA -0.712 57.529 58.200 0.068 0.000 0.999 104 S CB 1.272 64.505 63.200 0.055 0.000 1.034 104 S HN 0.389 nan 8.310 nan 0.000 0.483 105 I N 2.841 123.489 120.570 0.130 0.000 2.619 105 I HA 0.440 4.610 4.170 0.000 0.000 0.292 105 I C -1.402 174.844 176.117 0.214 0.000 1.100 105 I CA -0.797 60.586 61.300 0.138 0.000 1.043 105 I CB 2.067 40.121 38.000 0.089 0.000 1.239 105 I HN 0.397 nan 8.210 nan 0.000 0.420 106 L N 7.507 128.828 121.223 0.163 0.000 2.298 106 L HA 0.607 4.947 4.340 0.000 0.000 0.284 106 L C -0.941 176.032 176.870 0.171 0.000 1.013 106 L CA -0.037 54.901 54.840 0.163 0.000 0.824 106 L CB 1.019 43.140 42.059 0.104 0.000 1.221 106 L HN 0.379 nan 8.230 nan 0.000 0.418 107 I N 5.777 126.487 120.570 0.232 0.000 2.331 107 I HA 0.406 4.577 4.170 0.000 0.000 0.292 107 I C -0.646 175.583 176.117 0.186 0.000 0.998 107 I CA -0.800 60.631 61.300 0.218 0.000 1.267 107 I CB 1.552 39.724 38.000 0.288 0.000 1.386 107 I HN 0.271 nan 8.210 nan 0.000 0.476 108 V N 7.303 127.306 119.914 0.149 0.000 2.448 108 V HA 0.476 4.596 4.120 0.000 0.000 0.295 108 V C -0.866 175.316 176.094 0.146 0.000 1.025 108 V CA -0.684 61.663 62.300 0.078 0.000 0.859 108 V CB 1.316 33.153 31.823 0.023 0.000 0.988 108 V HN 0.657 nan 8.190 nan 0.000 0.431 109 Y N 3.022 123.333 120.300 0.018 0.000 2.562 109 Y HA 0.868 5.418 4.550 0.000 0.000 0.345 109 Y C -1.188 174.710 175.900 -0.003 0.000 1.045 109 Y CA -1.541 56.562 58.100 0.004 0.000 1.028 109 Y CB 1.499 39.970 38.460 0.019 0.000 1.297 109 Y HN 0.450 nan 8.280 nan 0.000 0.463 110 I N 2.867 123.516 120.570 0.132 0.000 2.460 110 I HA 0.443 4.613 4.170 0.000 0.000 0.298 110 I C -0.637 175.561 176.117 0.134 0.000 0.989 110 I CA -0.594 60.740 61.300 0.057 0.000 1.173 110 I CB 1.915 39.904 38.000 -0.019 0.000 1.338 110 I HN 0.718 nan 8.210 nan 0.000 0.456 111 E N 3.857 124.120 120.200 0.104 0.000 2.359 111 E HA 0.591 4.942 4.350 0.000 0.000 0.266 111 E C -1.117 175.525 176.600 0.070 0.000 0.920 111 E CA -0.855 55.608 56.400 0.105 0.000 0.788 111 E CB 2.690 32.472 29.700 0.137 0.000 1.279 111 E HN 0.498 nan 8.360 nan 0.000 0.438 117 I N 2.392 122.988 120.570 0.043 0.000 2.517 117 I HA 0.083 4.253 4.170 0.000 0.000 0.285 117 I C 0.306 176.393 176.117 -0.049 0.000 1.106 117 I CA 0.296 61.557 61.300 -0.066 0.000 1.402 117 I CB 0.320 38.162 38.000 -0.264 0.000 1.399 117 I HN 0.479 nan 8.210 nan 0.000 0.535 118 N N 6.876 125.547 118.700 -0.048 0.000 2.361 118 N HA 0.304 5.044 4.740 0.000 0.000 0.302 118 N C -0.238 175.284 175.510 0.019 0.000 1.074 118 N CA -0.103 52.946 53.050 -0.000 0.000 0.850 118 N CB 2.186 40.685 38.487 0.019 0.000 1.228 118 N HN 0.673 nan 8.380 nan 0.000 0.491 119 Q N 0.641 120.485 119.800 0.073 0.000 7.952 119 Q HA -0.153 4.187 4.340 0.000 0.000 0.369 119 Q C 0.551 176.624 176.000 0.122 0.000 0.944 119 Q CA 0.314 56.164 55.803 0.077 0.000 0.540 119 Q CB -0.991 27.809 28.738 0.104 0.000 0.156 119 Q HN 0.835 nan 8.270 nan 0.000 0.899 120 E N 1.074 121.348 120.200 0.123 0.000 2.427 120 E HA -0.086 4.264 4.350 0.000 0.000 0.196 120 E C 1.489 178.163 176.600 0.124 0.000 1.028 120 E CA 0.931 57.399 56.400 0.114 0.000 0.864 120 E CB -0.137 29.618 29.700 0.092 0.000 0.813 120 E HN 0.515 nan 8.360 nan 0.000 0.514 121 Y N 1.070 121.374 120.300 0.007 0.000 2.206 121 Y HA -0.054 4.496 4.550 0.001 0.000 0.292 121 Y C 2.230 178.117 175.900 -0.021 0.000 1.123 121 Y CA 1.217 59.311 58.100 -0.011 0.000 1.142 121 Y CB -0.349 38.096 38.460 -0.024 0.000 1.006 121 Y HN 0.091 nan 8.280 nan 0.000 0.518 122 L N 0.863 122.101 121.223 0.025 0.000 2.043 122 L HA -0.246 4.095 4.340 0.000 0.000 0.212 122 L C 2.113 178.923 176.870 -0.099 0.000 1.075 122 L CA 1.875 56.667 54.840 -0.080 0.000 0.752 122 L CB -0.886 41.168 42.059 -0.008 0.000 0.891 122 L HN 0.432 nan 8.230 nan 0.000 0.432 123 I N -0.785 119.798 120.570 0.022 0.000 2.252 123 I HA -0.271 3.899 4.170 0.000 0.000 0.245 123 I C 2.357 178.437 176.117 -0.062 0.000 1.102 123 I CA 1.442 62.800 61.300 0.096 0.000 1.385 123 I CB -0.409 37.711 38.000 0.200 0.000 1.064 123 I HN 0.471 nan 8.210 nan 0.000 0.414 124 S N 0.102 115.737 115.700 -0.108 0.000 2.555 124 S HA -0.084 4.386 4.470 0.000 0.000 0.230 124 S C 1.719 176.160 174.600 -0.264 0.000 0.978 124 S CA 0.319 58.427 58.200 -0.153 0.000 0.934 124 S CB -0.192 62.936 63.200 -0.120 0.000 0.766 124 S HN 0.425 nan 8.310 nan 0.000 0.533 125 Q N 0.976 120.564 119.800 -0.353 0.000 2.123 125 Q HA 0.123 4.464 4.340 0.000 0.000 0.199 125 Q C 0.516 176.346 176.000 -0.283 0.000 0.966 125 Q CA 0.685 56.280 55.803 -0.346 0.000 0.845 125 Q CB -0.468 28.060 28.738 -0.350 0.000 0.907 125 Q HN 0.495 nan 8.270 nan 0.000 0.439 126 V N 2.580 122.283 119.914 -0.351 0.000 2.427 126 V HA 0.162 4.282 4.120 0.000 0.000 0.268 126 V C 0.646 176.590 176.094 -0.249 0.000 1.046 126 V CA 0.281 62.335 62.300 -0.409 0.000 0.970 126 V CB 0.688 31.972 31.823 -0.898 0.000 1.001 126 V HN 0.306 nan 8.190 nan 0.000 0.476 127 E N 3.860 123.959 120.200 -0.169 0.000 2.261 127 E HA 0.556 4.906 4.350 0.000 0.000 0.308 127 E C 0.458 177.024 176.600 -0.057 0.000 1.400 127 E CA 0.371 56.716 56.400 -0.092 0.000 1.542 127 E CB 0.644 30.299 29.700 -0.074 0.000 1.369 127 E HN 1.064 nan 8.360 nan 0.000 0.493 128 G N -1.615 107.166 108.800 -0.032 0.000 2.645 128 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 128 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 128 G C -0.569 174.420 174.900 0.147 0.000 1.415 128 G CA 0.151 45.282 45.100 0.050 0.000 0.785 128 G HN 0.930 nan 8.290 nan 0.000 0.483 129 H N -0.806 118.366 119.070 0.171 0.000 2.527 129 H HA 0.791 5.347 4.556 0.000 0.000 0.321 129 H C 0.131 175.575 175.328 0.193 0.000 1.087 129 H CA 0.049 56.190 56.048 0.155 0.000 1.337 129 H CB 1.215 31.024 29.762 0.078 0.000 1.440 129 H HN 0.682 nan 8.280 nan 0.000 0.490 130 Q N 2.940 122.796 119.800 0.094 0.000 2.337 130 Q HA 0.455 4.795 4.340 0.000 0.000 0.255 130 Q C -0.221 175.680 176.000 -0.165 0.000 0.997 130 Q CA -0.368 55.298 55.803 -0.230 0.000 0.925 130 Q CB 0.497 29.067 28.738 -0.279 0.000 1.212 130 Q HN 0.785 nan 8.270 nan 0.000 0.436 131 V N 0.922 120.722 119.914 -0.190 0.000 3.093 131 V HA 0.620 4.741 4.120 0.000 0.000 0.320 131 V C 0.073 176.088 176.094 -0.132 0.000 1.093 131 V CA -0.993 61.241 62.300 -0.111 0.000 1.016 131 V CB 1.572 33.360 31.823 -0.059 0.000 1.096 131 V HN 0.721 nan 8.190 nan 0.000 0.452 132 S N 0.293 115.944 115.700 -0.081 0.000 2.593 132 S HA 0.325 4.795 4.470 0.000 0.000 0.269 132 S C 0.782 175.345 174.600 -0.061 0.000 1.334 132 S CA -0.332 57.827 58.200 -0.069 0.000 1.015 132 S CB 0.545 63.720 63.200 -0.042 0.000 0.912 132 S HN 0.726 nan 8.310 nan 0.000 0.541 133 L N 3.686 124.879 121.223 -0.051 0.000 2.275 133 L HA 0.049 4.389 4.340 0.000 0.000 0.215 133 L C 2.829 179.687 176.870 -0.019 0.000 1.119 133 L CA 1.925 56.744 54.840 -0.034 0.000 0.790 133 L CB -0.900 41.143 42.059 -0.026 0.000 0.919 133 L HN 0.880 nan 8.230 nan 0.000 0.443 134 K N -0.766 119.624 120.400 -0.017 0.000 2.442 134 K HA -0.171 4.149 4.320 0.000 0.000 0.199 134 K C 1.743 178.338 176.600 -0.009 0.000 1.044 134 K CA 1.641 57.922 56.287 -0.010 0.000 0.941 134 K CB -0.986 31.508 32.500 -0.010 0.000 0.759 134 K HN 0.403 nan 8.250 nan 0.000 0.472 135 N N -0.128 118.564 118.700 -0.013 0.000 2.353 135 N HA 0.016 4.756 4.740 0.000 0.000 0.185 135 N C 1.459 176.968 175.510 -0.003 0.000 1.098 135 N CA 0.363 53.408 53.050 -0.010 0.000 0.872 135 N CB 0.135 38.612 38.487 -0.017 0.000 0.970 135 N HN 0.328 nan 8.380 nan 0.000 0.467 136 L N 2.193 123.416 121.223 -0.001 0.000 2.046 136 L HA 0.038 4.378 4.340 0.000 0.000 0.208 136 L C -0.953 175.924 176.870 0.012 0.000 1.077 136 L CA 1.798 56.644 54.840 0.009 0.000 0.747 136 L CB -1.324 40.742 42.059 0.011 0.000 0.896 136 L HN 0.000 nan 8.230 nan 0.000 0.432 137 P HA -0.210 nan 4.420 nan 0.000 0.218 137 P C 1.006 178.311 177.300 0.008 0.000 1.146 137 P CA 1.637 64.742 63.100 0.008 0.000 0.813 137 P CB -0.180 31.522 31.700 0.004 0.000 0.778 138 E N -0.573 119.631 120.200 0.007 0.000 2.447 138 E HA 0.017 4.367 4.350 0.000 0.000 0.195 138 E C 1.090 177.695 176.600 0.009 0.000 1.028 138 E CA 0.094 56.498 56.400 0.007 0.000 0.876 138 E CB -0.287 29.416 29.700 0.004 0.000 0.885 138 E HN 0.277 nan 8.360 nan 0.000 0.500 142 I N 2.675 123.255 120.570 0.018 0.000 2.315 142 I HA -0.102 4.068 4.170 0.000 0.000 0.248 142 I C 2.123 178.256 176.117 0.027 0.000 1.117 142 I CA 2.267 63.581 61.300 0.025 0.000 1.404 142 I CB -0.131 37.880 38.000 0.018 0.000 1.071 142 I HN 0.667 nan 8.210 nan 0.000 0.419 143 T N -2.779 111.785 114.554 0.016 0.000 2.951 143 T HA -0.059 4.291 4.350 0.000 0.000 0.268 143 T C 1.843 176.551 174.700 0.012 0.000 1.073 143 T CA 0.763 62.872 62.100 0.015 0.000 1.134 143 T CB -0.365 68.507 68.868 0.007 0.000 0.884 143 T HN 0.277 nan 8.240 nan 0.000 0.479 144 E N 1.071 121.273 120.200 0.004 0.000 2.047 144 E HA -0.042 4.308 4.350 0.000 0.000 0.191 144 E C 2.474 179.081 176.600 0.013 0.000 0.987 144 E CA 0.765 57.157 56.400 -0.013 0.000 0.799 144 E CB -0.516 29.161 29.700 -0.039 0.000 0.752 144 E HN 0.404 nan 8.360 nan 0.000 0.449 145 V N 1.791 121.741 119.914 0.060 0.000 2.287 145 V HA -0.286 3.834 4.120 0.000 0.000 0.248 145 V C 2.330 178.541 176.094 0.195 0.000 1.053 145 V CA 1.936 64.337 62.300 0.167 0.000 1.027 145 V CB -0.404 31.516 31.823 0.163 0.000 0.646 145 V HN 0.243 nan 8.190 nan 0.000 0.447 146 K N 0.252 120.719 120.400 0.112 0.000 2.152 146 K HA -0.200 4.120 4.320 0.000 0.000 0.206 146 K C 2.474 179.121 176.600 0.079 0.000 1.048 146 K CA 1.892 58.237 56.287 0.097 0.000 0.933 146 K CB -0.321 32.213 32.500 0.056 0.000 0.721 146 K HN 0.584 nan 8.250 nan 0.000 0.447 147 K N 1.299 121.724 120.400 0.042 0.000 2.103 147 K HA -0.020 4.300 4.320 0.000 0.000 0.204 147 K C 1.837 178.433 176.600 -0.007 0.000 1.052 147 K CA 1.162 57.456 56.287 0.012 0.000 0.945 147 K CB -0.652 31.841 32.500 -0.010 0.000 0.722 147 K HN 0.110 nan 8.250 nan 0.000 0.443 148 I N -1.009 119.538 120.570 -0.038 0.000 2.406 148 I HA -0.088 4.082 4.170 0.000 0.000 0.249 148 I C 1.853 177.862 176.117 -0.181 0.000 1.122 148 I CA 1.044 62.256 61.300 -0.147 0.000 1.431 148 I CB 0.109 37.937 38.000 -0.287 0.000 1.087 148 I HN 0.328 nan 8.210 nan 0.000 0.424 149 Y N 0.700 121.040 120.300 0.067 0.000 2.462 149 Y HA 0.175 4.725 4.550 0.000 0.000 0.261 149 Y C 0.375 176.294 175.900 0.033 0.000 1.146 149 Y CA -0.524 57.611 58.100 0.058 0.000 1.283 149 Y CB -0.013 38.484 38.460 0.061 0.000 1.090 149 Y HN -0.076 nan 8.280 nan 0.000 0.526 150 K N 0.973 121.455 120.400 0.136 0.000 4.387 150 K HA -0.183 4.137 4.320 0.000 0.000 0.290 150 K C -1.300 175.353 176.600 0.088 0.000 0.936 150 K CA 0.256 56.594 56.287 0.085 0.000 0.890 150 K CB -1.690 30.846 32.500 0.059 0.000 1.617 150 K HN 0.246 nan 8.250 nan 0.000 0.437 151 L N 0.462 121.735 121.223 0.084 0.000 2.313 151 L HA 0.476 4.816 4.340 0.000 0.000 0.268 151 L C 0.771 177.665 176.870 0.040 0.000 1.010 151 L CA -1.150 53.727 54.840 0.061 0.000 0.814 151 L CB 1.756 43.853 42.059 0.064 0.000 1.304 151 L HN 0.360 nan 8.230 nan 0.000 0.441 152 S N -0.670 115.047 115.700 0.028 0.000 2.558 152 S HA 0.007 4.478 4.470 0.000 0.000 0.288 152 S C 1.095 175.706 174.600 0.020 0.000 1.318 152 S CA -0.199 58.013 58.200 0.020 0.000 1.056 152 S CB 0.932 64.141 63.200 0.014 0.000 0.853 152 S HN 0.739 nan 8.310 nan 0.000 0.505 153 S N 2.047 117.757 115.700 0.017 0.000 2.353 153 S HA -0.044 4.426 4.470 0.000 0.000 0.222 153 S C 1.370 175.977 174.600 0.012 0.000 1.035 153 S CA 0.932 59.141 58.200 0.015 0.000 1.025 153 S CB -1.644 61.563 63.200 0.012 0.000 0.902 153 S HN 1.367 nan 8.310 nan 0.000 0.440 154 Q N 1.842 121.647 119.800 0.009 0.000 2.304 154 Q HA 0.384 4.724 4.340 0.000 0.000 0.315 154 Q C 0.171 176.174 176.000 0.005 0.000 1.075 154 Q CA 0.739 56.545 55.803 0.006 0.000 0.988 154 Q CB -1.459 27.282 28.738 0.004 0.000 1.146 154 Q HN 0.915 nan 8.270 nan 0.000 0.383 155 E N 2.753 122.955 120.200 0.004 0.000 2.351 155 E HA 0.352 4.702 4.350 0.000 0.000 0.266 155 E C -0.216 176.384 176.600 0.000 0.000 1.031 155 E CA 0.325 56.727 56.400 0.003 0.000 0.911 155 E CB 0.221 29.922 29.700 0.002 0.000 0.986 155 E HN 0.750 nan 8.360 nan 0.000 0.446 156 E N 0.693 120.892 120.200 -0.001 0.000 2.428 156 E HA 0.507 4.857 4.350 0.000 0.000 0.259 156 E C -0.187 176.408 176.600 -0.008 0.000 0.930 156 E CA -0.694 55.703 56.400 -0.005 0.000 0.823 156 E CB 1.664 31.360 29.700 -0.006 0.000 1.403 156 E HN 0.606 nan 8.360 nan 0.000 0.415 157 S N 0.726 116.419 115.700 -0.013 0.000 2.576 157 S HA 0.099 4.569 4.470 0.000 0.000 0.276 157 S C 1.704 176.293 174.600 -0.019 0.000 1.339 157 S CA -0.666 57.525 58.200 -0.016 0.000 1.039 157 S CB 0.485 63.672 63.200 -0.021 0.000 0.902 157 S HN 0.398 nan 8.310 nan 0.000 0.516 158 I N 2.030 122.589 120.570 -0.019 0.000 2.151 158 I HA -0.186 3.984 4.170 0.000 0.000 0.243 158 I C 2.621 178.718 176.117 -0.033 0.000 1.080 158 I CA 1.954 63.241 61.300 -0.021 0.000 1.339 158 I CB -2.518 35.471 38.000 -0.018 0.000 1.039 158 I HN 0.888 nan 8.210 nan 0.000 0.409 159 G N 0.785 109.563 108.800 -0.038 0.000 2.491 159 G HA2 -0.287 3.674 3.960 0.000 0.000 0.218 159 G HA3 -0.287 3.674 3.960 0.000 0.000 0.218 159 G C 1.682 176.552 174.900 -0.049 0.000 1.180 159 G CA 1.753 46.822 45.100 -0.052 0.000 0.774 159 G HN 0.377 nan 8.290 nan 0.000 0.562 160 T N 1.213 115.744 114.554 -0.038 0.000 2.708 160 T HA -0.071 4.280 4.350 0.000 0.000 0.266 160 T C 2.419 177.098 174.700 -0.034 0.000 1.037 160 T CA 1.145 63.225 62.100 -0.033 0.000 1.146 160 T CB -0.246 68.608 68.868 -0.023 0.000 0.865 160 T HN 0.069 nan 8.240 nan 0.000 0.435 161 L N 0.539 121.742 121.223 -0.033 0.000 2.042 161 L HA -0.039 4.302 4.340 0.000 0.000 0.210 161 L C 2.300 179.129 176.870 -0.069 0.000 1.076 161 L CA 1.067 55.883 54.840 -0.040 0.000 0.749 161 L CB -0.879 41.164 42.059 -0.027 0.000 0.893 161 L HN 0.179 nan 8.230 nan 0.000 0.432 162 L N -0.368 120.818 121.223 -0.062 0.000 1.990 162 L HA -0.278 4.062 4.340 0.000 0.000 0.213 162 L C 2.202 179.037 176.870 -0.059 0.000 1.072 162 L CA 1.945 56.746 54.840 -0.065 0.000 0.755 162 L CB -0.969 41.066 42.059 -0.039 0.000 0.889 162 L HN 0.347 nan 8.230 nan 0.000 0.432 163 D N -0.161 120.210 120.400 -0.050 0.000 2.116 163 D HA -0.238 4.402 4.640 0.000 0.000 0.193 163 D C 2.118 178.394 176.300 -0.039 0.000 0.998 163 D CA 1.766 55.745 54.000 -0.036 0.000 0.836 163 D CB -0.299 40.478 40.800 -0.038 0.000 0.951 163 D HN 0.523 nan 8.370 nan 0.000 0.449 164 A N 0.674 123.465 122.820 -0.048 0.000 1.978 164 A HA -0.148 4.172 4.320 0.000 0.000 0.220 164 A C 2.388 179.922 177.584 -0.084 0.000 1.170 164 A CA 0.927 52.938 52.037 -0.043 0.000 0.636 164 A CB -0.656 18.328 19.000 -0.028 0.000 0.810 164 A HN 0.210 nan 8.150 nan 0.000 0.448 165 I N -0.187 120.279 120.570 -0.173 0.000 2.286 165 I HA -0.170 4.000 4.170 0.000 0.000 0.245 165 I C 1.974 177.954 176.117 -0.228 0.000 1.104 165 I CA 0.602 61.671 61.300 -0.386 0.000 1.397 165 I CB -0.186 37.453 38.000 -0.600 0.000 1.072 165 I HN 0.216 nan 8.210 nan 0.000 0.417 166 I N 0.410 120.916 120.570 -0.106 0.000 2.361 166 I HA -0.282 3.888 4.170 0.000 0.000 0.251 166 I C 2.650 178.753 176.117 -0.022 0.000 1.133 166 I CA 1.348 62.629 61.300 -0.030 0.000 1.413 166 I CB -1.426 36.622 38.000 0.080 0.000 1.073 166 I HN 0.369 nan 8.210 nan 0.000 0.424 167 C N 0.619 119.908 119.300 -0.019 0.000 2.453 167 C HA -0.031 4.429 4.460 0.000 0.000 0.277 167 C C 1.982 176.975 174.990 0.005 0.000 1.262 167 C CA -0.256 58.760 59.018 -0.003 0.000 1.718 167 C CB -0.756 26.984 27.740 0.001 0.000 2.031 167 C HN 0.377 nan 8.230 nan 0.000 0.480 171 T N 0.042 114.591 114.554 -0.009 0.000 3.107 171 T HA 0.301 4.651 4.350 0.000 0.000 0.249 171 T C 0.430 175.124 174.700 -0.011 0.000 1.096 171 T CA 0.110 62.208 62.100 -0.003 0.000 1.012 171 T CB -0.046 68.825 68.868 0.006 0.000 0.977 171 T HN 0.151 nan 8.240 nan 0.000 0.527 172 K N 2.329 122.710 120.400 -0.031 0.000 2.379 172 K HA 0.046 4.367 4.320 0.000 0.000 0.284 172 K C -0.694 175.889 176.600 -0.028 0.000 1.044 172 K CA -0.137 56.121 56.287 -0.049 0.000 0.974 172 K CB 0.053 32.484 32.500 -0.115 0.000 0.962 172 K HN 0.163 nan 8.250 nan 0.000 0.474 173 D N 2.793 123.191 120.400 -0.004 0.000 3.478 173 D HA -0.168 4.472 4.640 0.000 0.000 0.219 173 D C 0.044 176.357 176.300 0.022 0.000 1.143 173 D CA 0.459 54.472 54.000 0.022 0.000 1.047 173 D CB -0.438 40.391 40.800 0.048 0.000 0.820 173 D HN 0.298 nan 8.370 nan 0.000 0.393 174 V N 1.853 121.779 119.914 0.021 0.000 3.562 174 V HA 0.070 4.191 4.120 0.000 0.000 0.270 174 V C 1.343 177.451 176.094 0.023 0.000 1.418 174 V CA 0.177 62.489 62.300 0.019 0.000 1.033 174 V CB 0.168 31.998 31.823 0.013 0.000 0.820 174 V HN 0.467 nan 8.190 nan 0.000 0.441 175 L N 0.000 121.237 121.223 0.024 0.000 2.949 175 L HA 0.000 4.340 4.340 0.000 0.000 0.249 175 L CA 0.000 54.855 54.840 0.026 0.000 0.813 175 L CB 0.000 42.072 42.059 0.022 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502