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 3fwx_1_A DATA FIRST_RESID 3 DATA SEQUENCE VLQVLTFPDD RLRTVAKPVE QVTPEIQQIV DDXLETXYAE EGIGLAATQV DATA SEQUENCE DIHQRIVVID ISETRDQPXV LINPEIIEKR GEDGIEEGCL SVPGARALVP DATA SEQUENCE RAAEVTVKAL DRNGQEYQFD ADDLLAICVQ HELDHLAGKL FVDYLSPLKR DATA SEQUENCE NRIKEKLEKI KRFNE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.301 62.300 0.002 0.000 1.235 3 V CB 0.000 31.825 31.823 0.003 0.000 1.184 4 L N 2.571 123.792 121.223 -0.004 0.000 2.326 4 L HA 0.751 5.091 4.340 -0.000 0.000 0.278 4 L C 0.368 177.235 176.870 -0.004 0.000 1.092 4 L CA -0.091 54.743 54.840 -0.010 0.000 0.810 4 L CB 1.554 43.602 42.059 -0.018 0.000 1.153 4 L HN 0.733 nan 8.230 nan 0.000 0.439 5 Q N 2.182 121.980 119.800 -0.003 0.000 2.458 5 Q HA 0.640 4.980 4.340 -0.000 0.000 0.282 5 Q C -0.872 175.127 176.000 -0.001 0.000 1.106 5 Q CA -0.985 54.820 55.803 0.003 0.000 0.814 5 Q CB 2.575 31.320 28.738 0.011 0.000 1.425 5 Q HN 0.439 nan 8.270 nan 0.000 0.437 6 V N 0.271 120.189 119.914 0.006 0.000 2.432 6 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 6 V C -0.129 175.980 176.094 0.025 0.000 1.043 6 V CA -0.749 61.554 62.300 0.006 0.000 0.925 6 V CB 0.281 32.108 31.823 0.005 0.000 0.985 6 V HN 0.736 nan 8.190 nan 0.000 0.466 7 L N 5.628 126.867 121.223 0.027 0.000 2.485 7 L HA 0.401 4.741 4.340 -0.000 0.000 0.275 7 L C 0.895 177.814 176.870 0.082 0.000 1.207 7 L CA 0.428 55.300 54.840 0.053 0.000 0.855 7 L CB 0.715 42.814 42.059 0.066 0.000 1.114 7 L HN 0.988 nan 8.230 nan 0.000 0.485 8 T N -0.257 114.352 114.554 0.092 0.000 2.841 8 T HA 0.400 4.750 4.350 -0.000 0.000 0.283 8 T C -0.440 174.357 174.700 0.162 0.000 1.000 8 T CA -0.709 61.470 62.100 0.131 0.000 0.977 8 T CB 1.252 70.181 68.868 0.101 0.000 0.979 8 T HN 0.270 nan 8.240 nan 0.000 0.446 9 F N 5.821 125.800 119.950 0.047 0.000 2.629 9 F HA 0.303 4.830 4.527 -0.000 0.000 0.377 9 F C -1.527 174.277 175.800 0.007 0.000 1.101 9 F CA -1.696 56.317 58.000 0.023 0.000 1.301 9 F CB 0.762 39.768 39.000 0.009 0.000 1.062 9 F HN 0.449 nan 8.300 nan 0.000 0.583 10 P HA 0.005 nan 4.420 nan 0.000 0.243 10 P C -0.647 176.549 177.300 -0.174 0.000 1.672 10 P CA -0.170 62.510 63.100 -0.701 0.000 1.000 10 P CB -0.183 31.001 31.700 -0.861 0.000 1.562 11 D N 1.096 121.477 120.400 -0.031 0.000 2.450 11 D HA -0.073 4.566 4.640 -0.000 0.000 0.247 11 D C 0.741 177.063 176.300 0.036 0.000 1.162 11 D CA 0.357 54.360 54.000 0.006 0.000 0.879 11 D CB 0.759 41.583 40.800 0.041 0.000 1.163 11 D HN -0.058 nan 8.370 nan 0.000 0.472 12 D N 2.791 123.197 120.400 0.010 0.000 2.310 12 D HA -0.076 4.563 4.640 -0.000 0.000 0.212 12 D C 1.800 178.111 176.300 0.019 0.000 0.965 12 D CA 0.737 54.745 54.000 0.014 0.000 0.879 12 D CB 0.281 41.075 40.800 -0.009 0.000 0.921 12 D HN 0.363 nan 8.370 nan 0.000 0.510 13 R N -0.550 119.971 120.500 0.036 0.000 2.189 13 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 13 R C 1.902 178.268 176.300 0.111 0.000 1.092 13 R CA 0.458 56.588 56.100 0.049 0.000 0.989 13 R CB -0.074 30.292 30.300 0.110 0.000 0.876 13 R HN 0.306 nan 8.270 nan 0.000 0.457 14 L N 0.284 121.582 121.223 0.124 0.000 2.465 14 L HA -0.060 4.280 4.340 -0.000 0.000 0.224 14 L C 1.660 178.610 176.870 0.133 0.000 1.145 14 L CA 0.641 55.579 54.840 0.163 0.000 0.834 14 L CB -0.024 42.151 42.059 0.193 0.000 0.944 14 L HN 0.029 nan 8.230 nan 0.000 0.451 15 R N -0.912 119.632 120.500 0.073 0.000 2.334 15 R HA 0.153 4.493 4.340 -0.000 0.000 0.216 15 R C 0.356 176.653 176.300 -0.004 0.000 0.905 15 R CA 0.042 56.164 56.100 0.038 0.000 1.064 15 R CB -0.692 29.622 30.300 0.023 0.000 1.046 15 R HN 0.110 nan 8.270 nan 0.000 0.508 16 T N 1.743 116.267 114.554 -0.050 0.000 2.853 16 T HA 0.120 4.470 4.350 -0.000 0.000 0.298 16 T C 0.422 175.103 174.700 -0.032 0.000 0.978 16 T CA -0.038 61.976 62.100 -0.142 0.000 1.152 16 T CB 1.539 70.098 68.868 -0.515 0.000 0.914 16 T HN -0.208 nan 8.240 nan 0.000 0.539 17 V N 3.416 123.316 119.914 -0.023 0.000 2.455 17 V HA 0.430 4.549 4.120 -0.000 0.000 0.273 17 V C 0.846 176.967 176.094 0.046 0.000 1.045 17 V CA -0.972 61.340 62.300 0.021 0.000 0.976 17 V CB 0.334 32.162 31.823 0.008 0.000 0.993 17 V HN 1.091 nan 8.190 nan 0.000 0.475 18 A N 6.283 129.154 122.820 0.085 0.000 2.407 18 A HA 0.427 4.747 4.320 -0.000 0.000 0.248 18 A C 0.362 177.988 177.584 0.071 0.000 1.082 18 A CA -0.378 51.725 52.037 0.110 0.000 0.785 18 A CB 0.253 19.321 19.000 0.113 0.000 1.020 18 A HN 0.813 nan 8.150 nan 0.000 0.489 19 K N 1.795 122.237 120.400 0.071 0.000 2.098 19 K HA 0.385 4.705 4.320 -0.000 0.000 0.261 19 K C -2.651 173.974 176.600 0.041 0.000 0.987 19 K CA -1.651 54.664 56.287 0.047 0.000 0.916 19 K CB 0.559 33.085 32.500 0.044 0.000 1.039 19 K HN 0.385 nan 8.250 nan 0.000 0.455 20 P HA -0.029 nan 4.420 nan 0.000 0.267 20 P C -0.510 176.806 177.300 0.028 0.000 1.200 20 P CA -0.158 62.958 63.100 0.027 0.000 0.772 20 P CB 0.447 32.160 31.700 0.021 0.000 0.855 21 V N 3.428 123.358 119.914 0.028 0.000 2.614 21 V HA 0.020 4.140 4.120 -0.000 0.000 0.291 21 V C 1.535 177.644 176.094 0.024 0.000 1.049 21 V CA 0.577 62.892 62.300 0.026 0.000 1.038 21 V CB 0.603 32.442 31.823 0.028 0.000 0.980 21 V HN 0.622 nan 8.190 nan 0.000 0.481 22 E N 2.009 122.222 120.200 0.022 0.000 2.127 22 E HA 0.080 4.429 4.350 -0.000 0.000 0.191 22 E C 0.141 176.753 176.600 0.020 0.000 0.964 22 E CA 0.422 56.833 56.400 0.020 0.000 0.832 22 E CB 0.399 30.109 29.700 0.017 0.000 0.790 22 E HN 0.573 nan 8.360 nan 0.000 0.465 23 Q N 0.175 119.987 119.800 0.020 0.000 2.340 23 Q HA 0.277 4.617 4.340 -0.000 0.000 0.276 23 Q C -1.232 174.781 176.000 0.022 0.000 1.048 23 Q CA -0.474 55.341 55.803 0.021 0.000 0.832 23 Q CB 2.641 31.389 28.738 0.017 0.000 1.373 23 Q HN -0.067 nan 8.270 nan 0.000 0.409 24 V N 3.078 123.007 119.914 0.024 0.000 2.338 24 V HA 0.202 4.322 4.120 -0.000 0.000 0.255 24 V C 0.594 176.700 176.094 0.020 0.000 1.082 24 V CA 0.092 62.407 62.300 0.025 0.000 0.951 24 V CB -0.071 31.771 31.823 0.032 0.000 1.102 24 V HN 0.826 nan 8.190 nan 0.000 0.489 25 T N 3.193 117.757 114.554 0.017 0.000 2.923 25 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 25 T C -1.863 172.844 174.700 0.012 0.000 0.995 25 T CA -2.136 59.972 62.100 0.014 0.000 0.985 25 T CB 1.726 70.602 68.868 0.012 0.000 1.114 25 T HN 0.243 nan 8.240 nan 0.000 0.548 26 P HA -0.039 nan 4.420 nan 0.000 0.218 26 P C 1.123 178.428 177.300 0.008 0.000 1.148 26 P CA 0.930 64.036 63.100 0.009 0.000 0.822 26 P CB 0.051 31.755 31.700 0.007 0.000 0.784 27 E N -0.805 119.400 120.200 0.008 0.000 2.072 27 E HA -0.133 4.216 4.350 -0.000 0.000 0.191 27 E C 1.989 178.593 176.600 0.007 0.000 0.985 27 E CA 0.911 57.315 56.400 0.007 0.000 0.801 27 E CB -0.970 28.734 29.700 0.007 0.000 0.750 27 E HN 0.148 nan 8.360 nan 0.000 0.452 28 I N 1.044 121.620 120.570 0.010 0.000 2.163 28 I HA -0.284 3.885 4.170 -0.000 0.000 0.243 28 I C 2.154 178.278 176.117 0.011 0.000 1.085 28 I CA 1.498 62.804 61.300 0.011 0.000 1.347 28 I CB -1.283 36.727 38.000 0.016 0.000 1.044 28 I HN 0.220 nan 8.210 nan 0.000 0.408 29 Q N -0.028 119.780 119.800 0.012 0.000 2.152 29 Q HA -0.295 4.045 4.340 -0.000 0.000 0.206 29 Q C 2.231 178.237 176.000 0.010 0.000 0.985 29 Q CA 1.878 57.688 55.803 0.012 0.000 0.863 29 Q CB -0.234 28.511 28.738 0.012 0.000 0.904 29 Q HN 0.423 nan 8.270 nan 0.000 0.422 30 Q N 0.833 120.638 119.800 0.008 0.000 2.079 30 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 30 Q C 1.733 177.736 176.000 0.003 0.000 0.974 30 Q CA 1.383 57.189 55.803 0.006 0.000 0.840 30 Q CB -0.148 28.593 28.738 0.005 0.000 0.898 30 Q HN 0.437 nan 8.270 nan 0.000 0.430 31 I N -0.792 119.779 120.570 0.000 0.000 2.163 31 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 31 I C 2.078 178.191 176.117 -0.006 0.000 1.085 31 I CA 1.001 62.297 61.300 -0.007 0.000 1.347 31 I CB -0.426 37.567 38.000 -0.011 0.000 1.044 31 I HN 0.062 nan 8.210 nan 0.000 0.408 32 V N 0.990 120.905 119.914 0.001 0.000 2.252 32 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 32 V C 2.132 178.228 176.094 0.004 0.000 1.056 32 V CA 2.296 64.598 62.300 0.003 0.000 1.022 32 V CB -0.688 31.142 31.823 0.012 0.000 0.641 32 V HN 0.433 nan 8.190 nan 0.000 0.445 33 D N -0.460 119.947 120.400 0.011 0.000 2.117 33 D HA -0.076 4.563 4.640 -0.000 0.000 0.197 33 D C 0.958 177.271 176.300 0.022 0.000 0.987 33 D CA 0.878 54.891 54.000 0.022 0.000 0.829 33 D CB -0.417 40.396 40.800 0.022 0.000 0.961 33 D HN 0.455 nan 8.370 nan 0.000 0.460 37 E N 0.499 120.745 120.200 0.076 0.000 2.085 37 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 37 E C 0.476 177.122 176.600 0.078 0.000 0.994 37 E CA 1.471 57.947 56.400 0.126 0.000 0.801 37 E CB -0.008 29.739 29.700 0.078 0.000 0.743 37 E HN 0.367 nan 8.360 nan 0.000 0.453 41 A N 0.498 123.410 122.820 0.154 0.000 1.969 41 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 41 A C 1.560 179.180 177.584 0.059 0.000 1.169 41 A CA 1.814 53.904 52.037 0.089 0.000 0.635 41 A CB -0.219 18.819 19.000 0.064 0.000 0.810 41 A HN 0.342 nan 8.150 nan 0.000 0.445 42 E N -0.018 120.209 120.200 0.044 0.000 2.465 42 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 42 E C -0.542 176.074 176.600 0.027 0.000 1.053 42 E CA 0.150 56.567 56.400 0.029 0.000 0.869 42 E CB -0.238 29.471 29.700 0.015 0.000 0.977 42 E HN 0.704 nan 8.360 nan 0.000 0.483 43 E N 0.134 120.361 120.200 0.045 0.000 2.297 43 E HA -0.180 4.170 4.350 -0.000 0.000 0.228 43 E C 0.381 176.988 176.600 0.011 0.000 1.213 43 E CA 0.439 56.866 56.400 0.045 0.000 0.712 43 E CB -1.527 28.196 29.700 0.037 0.000 1.202 43 E HN 0.280 nan 8.360 nan 0.000 0.376 44 G N 0.309 109.099 108.800 -0.017 0.000 2.488 44 G HA2 0.548 4.508 3.960 -0.000 0.000 0.318 44 G HA3 0.548 4.508 3.960 -0.000 0.000 0.318 44 G C 0.833 175.685 174.900 -0.079 0.000 1.188 44 G CA -0.300 44.768 45.100 -0.054 0.000 0.944 44 G HN 0.297 nan 8.290 nan 0.000 0.495 45 I N -2.189 118.325 120.570 -0.094 0.000 4.082 45 I HA 0.530 4.700 4.170 -0.000 0.000 0.337 45 I C 0.637 176.688 176.117 -0.109 0.000 1.352 45 I CA -0.250 60.993 61.300 -0.096 0.000 1.097 45 I CB 0.640 38.593 38.000 -0.078 0.000 1.048 45 I HN 0.512 nan 8.210 nan 0.000 0.393 46 G N 1.541 110.275 108.800 -0.109 0.000 2.720 46 G HA2 0.639 4.599 3.960 -0.000 0.000 0.295 46 G HA3 0.639 4.599 3.960 -0.000 0.000 0.295 46 G C -2.272 172.599 174.900 -0.049 0.000 1.437 46 G CA -0.517 44.540 45.100 -0.072 0.000 0.886 46 G HN 0.056 nan 8.290 nan 0.000 0.509 47 L N 0.616 121.819 121.223 -0.033 0.000 2.513 47 L HA 0.866 5.206 4.340 -0.000 0.000 0.261 47 L C -0.330 176.527 176.870 -0.021 0.000 0.945 47 L CA -0.493 54.322 54.840 -0.040 0.000 0.848 47 L CB 2.015 44.028 42.059 -0.078 0.000 1.334 47 L HN 1.160 nan 8.230 nan 0.000 0.407 48 A N 2.919 125.706 122.820 -0.054 0.000 2.324 48 A HA 0.781 5.101 4.320 -0.000 0.000 0.330 48 A C 0.910 178.450 177.584 -0.073 0.000 1.165 48 A CA 0.014 52.034 52.037 -0.027 0.000 0.813 48 A CB 1.386 20.412 19.000 0.043 0.000 1.197 48 A HN 1.263 nan 8.150 nan 0.000 0.484 49 A N 1.482 124.276 122.820 -0.044 0.000 1.908 49 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 49 A C 2.041 179.547 177.584 -0.130 0.000 1.181 49 A CA 2.720 54.709 52.037 -0.079 0.000 0.627 49 A CB -1.311 17.651 19.000 -0.063 0.000 0.818 49 A HN 0.870 nan 8.150 nan 0.000 0.445 50 T N 0.331 114.839 114.554 -0.076 0.000 2.721 50 T HA -0.265 4.084 4.350 -0.000 0.000 0.268 50 T C 1.897 176.561 174.700 -0.060 0.000 1.038 50 T CA 1.939 64.022 62.100 -0.028 0.000 1.145 50 T CB -0.379 68.572 68.868 0.138 0.000 0.858 50 T HN 0.687 nan 8.240 nan 0.000 0.459 51 Q N 0.457 120.178 119.800 -0.132 0.000 2.291 51 Q HA -0.024 4.316 4.340 -0.000 0.000 0.206 51 Q C 2.036 177.987 176.000 -0.082 0.000 0.976 51 Q CA 1.023 56.742 55.803 -0.139 0.000 0.875 51 Q CB -0.168 28.421 28.738 -0.248 0.000 0.927 51 Q HN 0.611 nan 8.270 nan 0.000 0.450 52 V N -2.781 117.074 119.914 -0.099 0.000 3.099 52 V HA 0.215 4.334 4.120 -0.000 0.000 0.356 52 V C -0.259 175.768 176.094 -0.111 0.000 1.364 52 V CA 0.212 62.465 62.300 -0.078 0.000 1.229 52 V CB -0.022 31.761 31.823 -0.067 0.000 1.227 52 V HN 0.202 nan 8.190 nan 0.000 0.493 53 D N 0.296 120.599 120.400 -0.161 0.000 2.907 53 D HA -0.208 4.432 4.640 -0.000 0.000 0.226 53 D C -0.312 175.659 176.300 -0.547 0.000 1.141 53 D CA 0.992 54.837 54.000 -0.260 0.000 0.779 53 D CB -1.438 39.345 40.800 -0.028 0.000 1.095 53 D HN 0.703 nan 8.370 nan 0.000 0.430 54 I N 0.868 121.088 120.570 -0.584 0.000 2.382 54 I HA 0.203 4.372 4.170 -0.000 0.000 0.285 54 I C 0.219 176.058 176.117 -0.463 0.000 1.007 54 I CA -0.763 60.296 61.300 -0.402 0.000 1.142 54 I CB 1.229 39.123 38.000 -0.177 0.000 1.289 54 I HN 0.045 nan 8.210 nan 0.000 0.453 55 H N 5.360 124.438 119.070 0.012 0.000 2.557 55 H HA 0.342 4.897 4.556 -0.000 0.000 0.236 55 H C -0.620 174.718 175.328 0.017 0.000 1.676 55 H CA -0.133 55.925 56.048 0.016 0.000 1.197 55 H CB 0.115 29.887 29.762 0.016 0.000 1.604 55 H HN 0.501 nan 8.280 nan 0.000 0.509 56 Q N 0.517 120.350 119.800 0.056 0.000 2.421 56 Q HA 0.390 4.730 4.340 -0.000 0.000 0.280 56 Q C -0.295 175.728 176.000 0.040 0.000 1.085 56 Q CA -1.124 54.707 55.803 0.047 0.000 0.807 56 Q CB 2.528 31.281 28.738 0.025 0.000 1.405 56 Q HN 0.449 nan 8.270 nan 0.000 0.419 57 R N 1.742 122.267 120.500 0.042 0.000 2.893 57 R HA 0.307 4.647 4.340 -0.000 0.000 0.243 57 R C -0.551 175.772 176.300 0.039 0.000 1.481 57 R CA 0.240 56.366 56.100 0.044 0.000 1.250 57 R CB -0.658 29.667 30.300 0.041 0.000 1.213 57 R HN 0.373 nan 8.270 nan 0.000 0.609 58 I N 1.447 122.036 120.570 0.033 0.000 2.466 58 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 58 I C -0.441 175.695 176.117 0.031 0.000 1.026 58 I CA -1.074 60.244 61.300 0.030 0.000 1.078 58 I CB 2.204 40.213 38.000 0.015 0.000 1.249 58 I HN 0.012 nan 8.210 nan 0.000 0.429 59 V N 6.230 126.170 119.914 0.042 0.000 2.735 59 V HA 0.598 4.718 4.120 -0.000 0.000 0.310 59 V C -0.452 175.660 176.094 0.030 0.000 1.061 59 V CA -0.722 61.604 62.300 0.043 0.000 0.913 59 V CB 2.634 34.499 31.823 0.071 0.000 1.005 59 V HN 0.524 nan 8.190 nan 0.000 0.428 60 V N 2.905 122.819 119.914 0.001 0.000 2.769 60 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 60 V C -0.848 175.216 176.094 -0.049 0.000 1.061 60 V CA -0.620 61.664 62.300 -0.027 0.000 0.931 60 V CB 1.960 33.744 31.823 -0.065 0.000 1.010 60 V HN 0.700 nan 8.190 nan 0.000 0.433 61 I N 2.589 123.125 120.570 -0.056 0.000 2.656 61 I HA 0.598 4.767 4.170 -0.000 0.000 0.292 61 I C -1.721 174.348 176.117 -0.080 0.000 1.144 61 I CA -0.177 61.086 61.300 -0.062 0.000 1.038 61 I CB 2.415 40.405 38.000 -0.016 0.000 1.244 61 I HN 0.771 nan 8.210 nan 0.000 0.420 62 D N 5.867 126.212 120.400 -0.092 0.000 2.479 62 D HA 0.342 4.982 4.640 -0.000 0.000 0.246 62 D C 0.065 176.361 176.300 -0.007 0.000 1.336 62 D CA -0.387 53.600 54.000 -0.022 0.000 0.967 62 D CB 1.571 42.408 40.800 0.060 0.000 1.275 62 D HN 0.546 nan 8.370 nan 0.000 0.577 63 I N 0.910 121.477 120.570 -0.005 0.000 3.883 63 I HA 0.230 4.400 4.170 -0.000 0.000 0.326 63 I C 0.573 176.693 176.117 0.006 0.000 1.283 63 I CA -0.418 60.877 61.300 -0.009 0.000 1.161 63 I CB 0.089 38.079 38.000 -0.017 0.000 1.012 63 I HN 0.154 nan 8.210 nan 0.000 0.421 64 S N 1.264 116.978 115.700 0.023 0.000 2.580 64 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 64 S C 1.035 175.651 174.600 0.025 0.000 1.329 64 S CA 0.036 58.248 58.200 0.020 0.000 1.036 64 S CB 1.554 64.767 63.200 0.022 0.000 0.919 64 S HN 0.534 nan 8.310 nan 0.000 0.515 65 E N 1.958 122.165 120.200 0.012 0.000 2.208 65 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 65 E C 1.443 178.048 176.600 0.008 0.000 0.988 65 E CA 1.606 58.011 56.400 0.009 0.000 0.828 65 E CB -0.953 28.748 29.700 0.001 0.000 0.763 65 E HN 0.812 nan 8.360 nan 0.000 0.478 66 T N -1.961 112.594 114.554 0.003 0.000 3.113 66 T HA 0.109 4.459 4.350 -0.000 0.000 0.256 66 T C 0.421 175.110 174.700 -0.019 0.000 1.131 66 T CA 0.072 62.166 62.100 -0.010 0.000 1.074 66 T CB -0.172 68.686 68.868 -0.016 0.000 0.944 66 T HN 0.087 nan 8.240 nan 0.000 0.516 67 R N 1.389 121.900 120.500 0.018 0.000 3.651 67 R HA -0.117 4.223 4.340 -0.000 0.000 0.292 67 R C -0.547 175.730 176.300 -0.039 0.000 1.161 67 R CA 1.169 57.296 56.100 0.046 0.000 0.787 67 R CB -3.072 27.202 30.300 -0.043 0.000 1.249 67 R HN 0.835 nan 8.270 nan 0.000 0.476 68 D N -1.356 119.044 120.400 0.001 0.000 2.760 68 D HA 0.059 4.699 4.640 -0.000 0.000 0.314 68 D C 0.070 176.384 176.300 0.024 0.000 1.464 68 D CA -0.304 53.685 54.000 -0.018 0.000 0.797 68 D CB 0.229 40.997 40.800 -0.054 0.000 1.149 68 D HN 0.335 nan 8.370 nan 0.000 0.455 69 Q N 1.470 121.307 119.800 0.062 0.000 2.656 69 Q HA 0.264 4.604 4.340 -0.000 0.000 0.389 69 Q C -2.385 173.644 176.000 0.047 0.000 0.883 69 Q CA -1.417 54.406 55.803 0.033 0.000 1.056 69 Q CB 1.851 30.596 28.738 0.011 0.000 1.391 69 Q HN 0.237 nan 8.270 nan 0.000 0.399 73 L N 5.675 126.980 121.223 0.136 0.000 2.388 73 L HA 0.631 4.970 4.340 -0.000 0.000 0.267 73 L C -0.810 176.116 176.870 0.094 0.000 0.995 73 L CA -0.213 54.712 54.840 0.143 0.000 0.864 73 L CB 1.699 43.836 42.059 0.130 0.000 1.216 73 L HN 0.500 nan 8.230 nan 0.000 0.430 74 I N 3.730 124.357 120.570 0.096 0.000 2.377 74 I HA 0.303 4.473 4.170 -0.000 0.000 0.293 74 I C 0.058 176.205 176.117 0.049 0.000 0.987 74 I CA -0.537 60.803 61.300 0.067 0.000 1.185 74 I CB 1.350 39.392 38.000 0.069 0.000 1.341 74 I HN 0.609 nan 8.210 nan 0.000 0.455 75 N N 3.637 122.359 118.700 0.037 0.000 2.727 75 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 75 N C -2.375 173.139 175.510 0.007 0.000 1.048 75 N CA 0.284 53.348 53.050 0.023 0.000 0.714 75 N CB -1.471 37.029 38.487 0.021 0.000 0.959 75 N HN 0.392 nan 8.380 nan 0.000 0.544 76 P HA 0.131 nan 4.420 nan 0.000 0.271 76 P C -0.134 177.148 177.300 -0.029 0.000 1.218 76 P CA 0.520 63.611 63.100 -0.015 0.000 0.780 76 P CB 1.107 32.816 31.700 0.016 0.000 0.901 77 E N 2.096 122.257 120.200 -0.066 0.000 2.275 77 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 77 E C -0.894 175.646 176.600 -0.100 0.000 0.882 77 E CA -0.838 55.524 56.400 -0.063 0.000 0.758 77 E CB 1.503 31.170 29.700 -0.055 0.000 1.195 77 E HN 0.330 nan 8.360 nan 0.000 0.419 78 I N 6.817 127.339 120.570 -0.081 0.000 2.363 78 I HA 0.111 4.281 4.170 -0.000 0.000 0.292 78 I C 1.415 177.480 176.117 -0.087 0.000 1.075 78 I CA 0.083 61.323 61.300 -0.101 0.000 1.333 78 I CB 0.591 38.549 38.000 -0.071 0.000 1.415 78 I HN 0.616 nan 8.210 nan 0.000 0.502 79 I N 1.966 122.471 120.570 -0.108 0.000 3.035 79 I HA 0.308 4.478 4.170 -0.000 0.000 0.271 79 I C 0.636 176.712 176.117 -0.068 0.000 1.190 79 I CA 0.512 61.763 61.300 -0.082 0.000 1.472 79 I CB 0.194 38.143 38.000 -0.085 0.000 1.116 79 I HN 0.527 nan 8.210 nan 0.000 0.443 80 E N 1.605 121.759 120.200 -0.077 0.000 2.343 80 E HA 0.462 4.812 4.350 -0.000 0.000 0.278 80 E C -1.418 175.147 176.600 -0.058 0.000 0.910 80 E CA -0.789 55.577 56.400 -0.058 0.000 0.757 80 E CB 2.142 31.811 29.700 -0.052 0.000 1.218 80 E HN 0.163 nan 8.360 nan 0.000 0.435 81 K N 3.021 123.397 120.400 -0.041 0.000 2.259 81 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 81 K C -0.710 175.876 176.600 -0.025 0.000 0.936 81 K CA -0.805 55.463 56.287 -0.033 0.000 0.810 81 K CB 2.113 34.598 32.500 -0.024 0.000 1.143 81 K HN 0.332 nan 8.250 nan 0.000 0.427 82 R N 0.808 121.295 120.500 -0.022 0.000 2.628 82 R HA 0.588 4.928 4.340 -0.000 0.000 0.288 82 R C -0.343 175.950 176.300 -0.013 0.000 0.980 82 R CA -0.722 55.368 56.100 -0.016 0.000 0.891 82 R CB 2.031 32.322 30.300 -0.015 0.000 1.188 82 R HN 0.874 nan 8.270 nan 0.000 0.450 83 G N 1.739 110.533 108.800 -0.010 0.000 2.782 83 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.228 83 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.228 83 G C -0.996 173.898 174.900 -0.010 0.000 1.372 83 G CA -0.643 44.452 45.100 -0.008 0.000 0.862 83 G HN 0.585 nan 8.290 nan 0.000 0.547 84 E N -0.183 120.011 120.200 -0.010 0.000 2.293 84 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 84 E C -0.733 175.858 176.600 -0.015 0.000 0.879 84 E CA -0.764 55.628 56.400 -0.012 0.000 0.756 84 E CB 2.532 32.227 29.700 -0.008 0.000 1.208 84 E HN 0.619 nan 8.360 nan 0.000 0.428 85 D N 0.012 120.399 120.400 -0.022 0.000 2.713 85 D HA 0.696 5.336 4.640 -0.000 0.000 0.306 85 D C -1.475 174.803 176.300 -0.036 0.000 1.299 85 D CA -0.306 53.679 54.000 -0.024 0.000 0.823 85 D CB 2.085 42.871 40.800 -0.022 0.000 1.353 85 D HN 0.568 nan 8.370 nan 0.000 0.447 86 G N -0.310 108.467 108.800 -0.037 0.000 2.473 86 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 86 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 86 G C -1.234 173.640 174.900 -0.044 0.000 1.575 86 G CA -0.270 44.800 45.100 -0.051 0.000 0.846 86 G HN 0.771 nan 8.290 nan 0.000 0.585 87 I N -2.495 118.041 120.570 -0.056 0.000 3.343 87 I HA 0.792 4.962 4.170 -0.000 0.000 0.315 87 I C -0.297 175.780 176.117 -0.066 0.000 1.153 87 I CA -1.347 59.921 61.300 -0.054 0.000 0.952 87 I CB 2.315 40.280 38.000 -0.058 0.000 1.287 87 I HN 0.561 nan 8.210 nan 0.000 0.472 88 E N 1.463 121.624 120.200 -0.064 0.000 2.344 88 E HA 0.203 4.553 4.350 -0.000 0.000 0.270 88 E C -0.985 175.527 176.600 -0.146 0.000 1.021 88 E CA -0.109 56.243 56.400 -0.080 0.000 0.887 88 E CB 0.764 30.431 29.700 -0.055 0.000 0.997 88 E HN 0.559 nan 8.360 nan 0.000 0.429 89 E N 2.005 122.062 120.200 -0.238 0.000 2.277 89 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 89 E C -0.448 175.798 176.600 -0.590 0.000 0.901 89 E CA -0.979 55.178 56.400 -0.405 0.000 0.782 89 E CB 2.072 31.492 29.700 -0.467 0.000 1.228 89 E HN 0.616 nan 8.360 nan 0.000 0.424 90 G N -0.087 108.399 108.800 -0.522 0.000 3.140 90 G HA2 0.599 4.559 3.960 -0.000 0.000 0.271 90 G HA3 0.599 4.559 3.960 -0.000 0.000 0.271 90 G C -1.483 173.231 174.900 -0.310 0.000 1.370 90 G CA -0.460 44.379 45.100 -0.435 0.000 1.014 90 G HN 0.581 nan 8.290 nan 0.000 0.541 91 C N -0.164 119.144 119.300 0.012 0.000 3.046 91 C HA 0.406 4.866 4.460 -0.000 0.000 0.388 91 C C 1.362 176.469 174.990 0.194 0.000 1.041 91 C CA -0.615 58.528 59.018 0.209 0.000 1.241 91 C CB 0.163 28.232 27.740 0.548 0.000 1.638 91 C HN 0.730 nan 8.230 nan 0.000 0.539 92 L N 2.982 124.288 121.223 0.138 0.000 2.265 92 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 92 L C 2.183 179.130 176.870 0.128 0.000 1.117 92 L CA 1.410 56.309 54.840 0.098 0.000 0.782 92 L CB -0.119 41.968 42.059 0.047 0.000 0.914 92 L HN 0.796 nan 8.230 nan 0.000 0.441 93 S N -1.084 114.726 115.700 0.184 0.000 2.593 93 S HA 0.081 4.551 4.470 -0.000 0.000 0.217 93 S C 0.613 175.356 174.600 0.238 0.000 0.966 93 S CA 0.129 58.444 58.200 0.192 0.000 0.914 93 S CB 0.304 63.626 63.200 0.204 0.000 0.776 93 S HN 0.118 nan 8.310 nan 0.000 0.523 94 V N 2.717 122.788 119.914 0.263 0.000 2.405 94 V HA 0.285 4.405 4.120 -0.000 0.000 0.253 94 V C -2.953 173.277 176.094 0.227 0.000 0.963 94 V CA -2.090 60.364 62.300 0.257 0.000 1.003 94 V CB 0.346 32.322 31.823 0.254 0.000 1.251 94 V HN 0.002 nan 8.190 nan 0.000 0.520 95 P HA 0.274 nan 4.420 nan 0.000 0.264 95 P C 1.203 178.577 177.300 0.124 0.000 1.193 95 P CA 1.590 64.767 63.100 0.128 0.000 0.763 95 P CB 0.813 32.573 31.700 0.099 0.000 0.810 96 G N 1.856 110.722 108.800 0.111 0.000 2.217 96 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.246 96 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.246 96 G C 0.282 175.252 174.900 0.118 0.000 0.990 96 G CA 0.011 45.169 45.100 0.098 0.000 0.627 96 G HN 0.874 nan 8.290 nan 0.000 0.522 97 A N 0.236 123.160 122.820 0.174 0.000 2.305 97 A HA 0.897 5.217 4.320 -0.000 0.000 0.322 97 A C 0.319 178.069 177.584 0.277 0.000 1.187 97 A CA -0.256 51.917 52.037 0.227 0.000 0.825 97 A CB 0.794 19.950 19.000 0.261 0.000 1.164 97 A HN 0.480 nan 8.150 nan 0.000 0.498 98 R N 0.494 121.118 120.500 0.207 0.000 2.673 98 R HA 0.765 5.105 4.340 -0.000 0.000 0.281 98 R C -1.034 175.365 176.300 0.166 0.000 0.991 98 R CA -0.446 55.728 56.100 0.123 0.000 0.896 98 R CB 2.560 32.874 30.300 0.024 0.000 1.201 98 R HN 1.043 nan 8.270 nan 0.000 0.457 99 A N 1.901 124.811 122.820 0.150 0.000 2.594 99 A HA 0.391 4.711 4.320 -0.000 0.000 0.296 99 A C -1.791 175.840 177.584 0.079 0.000 1.061 99 A CA -0.759 51.378 52.037 0.166 0.000 0.689 99 A CB 1.365 20.540 19.000 0.291 0.000 1.280 99 A HN 0.559 nan 8.150 nan 0.000 0.406 100 L N 1.779 123.033 121.223 0.052 0.000 2.455 100 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 100 L C -0.636 176.248 176.870 0.022 0.000 1.174 100 L CA 0.572 55.420 54.840 0.013 0.000 0.869 100 L CB 0.616 42.681 42.059 0.011 0.000 1.130 100 L HN 0.472 nan 8.230 nan 0.000 0.474 101 V N 7.197 127.088 119.914 -0.038 0.000 2.531 101 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 101 V C -2.183 173.815 176.094 -0.159 0.000 1.034 101 V CA -1.392 60.836 62.300 -0.121 0.000 0.865 101 V CB 1.657 33.347 31.823 -0.221 0.000 0.995 101 V HN 0.776 nan 8.190 nan 0.000 0.424 102 P HA 0.440 nan 4.420 nan 0.000 0.276 102 P C -0.761 176.444 177.300 -0.159 0.000 1.235 102 P CA -0.259 62.779 63.100 -0.103 0.000 0.772 102 P CB 1.120 32.803 31.700 -0.028 0.000 0.871 103 R N 1.175 121.613 120.500 -0.103 0.000 2.831 103 R HA 0.691 5.031 4.340 -0.000 0.000 0.266 103 R C -0.511 175.761 176.300 -0.047 0.000 1.051 103 R CA -1.126 54.918 56.100 -0.094 0.000 0.943 103 R CB 1.488 31.729 30.300 -0.098 0.000 1.228 103 R HN 0.516 nan 8.270 nan 0.000 0.467 104 A N 0.326 123.126 122.820 -0.034 0.000 2.386 104 A HA 0.469 4.789 4.320 -0.000 0.000 0.248 104 A C 1.045 178.615 177.584 -0.022 0.000 1.082 104 A CA 0.586 52.610 52.037 -0.022 0.000 0.789 104 A CB 0.383 19.371 19.000 -0.019 0.000 1.025 104 A HN 0.798 nan 8.150 nan 0.000 0.490 105 A N 1.335 124.145 122.820 -0.017 0.000 1.930 105 A HA 0.168 4.488 4.320 -0.000 0.000 0.215 105 A C 0.781 178.360 177.584 -0.009 0.000 1.176 105 A CA 1.214 53.243 52.037 -0.013 0.000 0.632 105 A CB -0.139 18.855 19.000 -0.010 0.000 0.819 105 A HN 0.842 nan 8.150 nan 0.000 0.445 106 E N -1.174 119.019 120.200 -0.011 0.000 2.343 106 E HA 0.526 4.876 4.350 -0.000 0.000 0.270 106 E C -1.424 175.161 176.600 -0.025 0.000 0.895 106 E CA -0.773 55.620 56.400 -0.011 0.000 0.767 106 E CB 2.600 32.294 29.700 -0.010 0.000 1.248 106 E HN 0.279 nan 8.360 nan 0.000 0.440 107 V N -1.506 118.386 119.914 -0.037 0.000 2.925 107 V HA 0.678 4.798 4.120 -0.000 0.000 0.311 107 V C -0.617 175.396 176.094 -0.135 0.000 1.104 107 V CA -0.694 61.559 62.300 -0.079 0.000 0.954 107 V CB 1.973 33.748 31.823 -0.081 0.000 1.022 107 V HN 0.614 nan 8.190 nan 0.000 0.427 108 T N 2.950 117.404 114.554 -0.168 0.000 2.779 108 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 108 T C -0.490 174.007 174.700 -0.337 0.000 0.987 108 T CA -0.350 61.602 62.100 -0.246 0.000 0.966 108 T CB 1.404 70.181 68.868 -0.153 0.000 0.933 108 T HN 0.783 nan 8.240 nan 0.000 0.442 109 V N 3.746 123.296 119.914 -0.607 0.000 2.656 109 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 109 V C -0.099 175.654 176.094 -0.569 0.000 1.051 109 V CA -0.989 60.924 62.300 -0.646 0.000 0.893 109 V CB 2.049 33.267 31.823 -1.009 0.000 0.999 109 V HN 0.715 nan 8.190 nan 0.000 0.426 110 K N 2.702 122.905 120.400 -0.329 0.000 2.221 110 K HA 0.898 5.217 4.320 -0.000 0.000 0.258 110 K C -0.733 175.740 176.600 -0.212 0.000 0.944 110 K CA -0.263 55.878 56.287 -0.244 0.000 0.823 110 K CB 1.975 34.391 32.500 -0.140 0.000 1.113 110 K HN 0.989 nan 8.250 nan 0.000 0.431 111 A N 3.428 126.101 122.820 -0.246 0.000 2.586 111 A HA 0.468 4.788 4.320 -0.000 0.000 0.290 111 A C -1.772 175.797 177.584 -0.024 0.000 1.086 111 A CA -0.877 51.072 52.037 -0.147 0.000 0.665 111 A CB 0.822 19.727 19.000 -0.157 0.000 1.279 111 A HN 0.609 nan 8.150 nan 0.000 0.423 112 L N 1.614 122.895 121.223 0.097 0.000 2.325 112 L HA 0.437 4.777 4.340 -0.000 0.000 0.279 112 L C 0.143 177.200 176.870 0.311 0.000 1.054 112 L CA -0.932 54.026 54.840 0.197 0.000 0.804 112 L CB 1.224 43.352 42.059 0.115 0.000 1.200 112 L HN 0.975 nan 8.230 nan 0.000 0.436 113 D N 1.325 121.922 120.400 0.329 0.000 2.478 113 D HA 0.049 4.689 4.640 -0.000 0.000 0.274 113 D C 0.941 177.296 176.300 0.093 0.000 1.234 113 D CA -0.529 53.588 54.000 0.196 0.000 1.069 113 D CB 0.512 41.283 40.800 -0.049 0.000 1.113 113 D HN 0.377 nan 8.370 nan 0.000 0.571 114 R N -0.863 119.662 120.500 0.041 0.000 2.241 114 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 114 R C 0.411 176.724 176.300 0.022 0.000 1.101 114 R CA 1.091 57.208 56.100 0.029 0.000 0.995 114 R CB -0.362 29.945 30.300 0.011 0.000 0.870 114 R HN 0.515 nan 8.270 nan 0.000 0.463 115 N N -1.229 117.481 118.700 0.017 0.000 2.235 115 N HA 0.137 4.876 4.740 -0.000 0.000 0.209 115 N C 0.346 175.873 175.510 0.027 0.000 1.122 115 N CA 0.360 53.418 53.050 0.013 0.000 0.845 115 N CB 1.389 39.874 38.487 -0.002 0.000 1.004 115 N HN 0.278 nan 8.380 nan 0.000 0.499 116 G N 1.234 110.062 108.800 0.046 0.000 2.148 116 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 116 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 116 G C 0.057 174.997 174.900 0.067 0.000 0.981 116 G CA 0.030 45.163 45.100 0.055 0.000 0.670 116 G HN 0.404 nan 8.290 nan 0.000 0.528 117 Q N 0.911 120.755 119.800 0.074 0.000 2.295 117 Q HA 0.547 4.887 4.340 -0.000 0.000 0.259 117 Q C 0.315 176.420 176.000 0.175 0.000 0.976 117 Q CA -0.251 55.605 55.803 0.088 0.000 0.923 117 Q CB 0.580 29.345 28.738 0.045 0.000 1.185 117 Q HN 0.514 nan 8.270 nan 0.000 0.410 118 E N 3.762 124.054 120.200 0.154 0.000 2.360 118 E HA 0.258 4.607 4.350 -0.000 0.000 0.269 118 E C -1.210 175.553 176.600 0.273 0.000 1.022 118 E CA -0.260 56.248 56.400 0.179 0.000 0.887 118 E CB 0.377 30.132 29.700 0.092 0.000 0.990 118 E HN 0.665 nan 8.360 nan 0.000 0.426 119 Y N 0.828 121.173 120.300 0.075 0.000 2.615 119 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 119 Y C -1.171 174.807 175.900 0.130 0.000 1.089 119 Y CA -1.246 56.913 58.100 0.099 0.000 1.049 119 Y CB 1.234 39.761 38.460 0.112 0.000 1.296 119 Y HN 0.452 nan 8.280 nan 0.000 0.470 120 Q N 2.238 122.153 119.800 0.192 0.000 2.372 120 Q HA 0.677 5.017 4.340 -0.000 0.000 0.273 120 Q C -2.015 174.106 176.000 0.202 0.000 1.078 120 Q CA -0.936 54.883 55.803 0.026 0.000 0.806 120 Q CB 2.749 31.479 28.738 -0.013 0.000 1.332 120 Q HN 0.767 nan 8.270 nan 0.000 0.435 121 F N -0.500 119.432 119.950 -0.029 0.000 2.668 121 F HA 0.611 5.137 4.527 -0.000 0.000 0.309 121 F C -1.570 174.229 175.800 -0.003 0.000 1.117 121 F CA -1.109 56.904 58.000 0.023 0.000 0.951 121 F CB 1.298 40.347 39.000 0.082 0.000 1.323 121 F HN 0.293 nan 8.300 nan 0.000 0.451 122 D N 1.497 121.952 120.400 0.093 0.000 2.181 122 D HA 0.726 5.366 4.640 -0.000 0.000 0.248 122 D C -0.850 175.565 176.300 0.192 0.000 1.020 122 D CA -0.129 53.890 54.000 0.033 0.000 0.891 122 D CB 1.959 42.779 40.800 0.034 0.000 1.187 122 D HN 0.982 nan 8.370 nan 0.000 0.443 123 A N 1.446 124.337 122.820 0.117 0.000 2.515 123 A HA 0.659 4.979 4.320 -0.000 0.000 0.298 123 A C -1.301 176.327 177.584 0.073 0.000 1.059 123 A CA -0.752 51.381 52.037 0.160 0.000 0.698 123 A CB 1.706 20.864 19.000 0.264 0.000 1.289 123 A HN 0.566 nan 8.150 nan 0.000 0.404 124 D N 0.055 120.492 120.400 0.062 0.000 2.781 124 D HA 0.626 5.266 4.640 -0.000 0.000 0.295 124 D C -0.169 176.147 176.300 0.027 0.000 1.143 124 D CA 0.222 54.241 54.000 0.032 0.000 1.076 124 D CB 0.149 40.962 40.800 0.022 0.000 1.444 124 D HN 0.382 nan 8.370 nan 0.000 0.567 125 D N -1.521 118.886 120.400 0.011 0.000 3.321 125 D HA -0.247 4.392 4.640 -0.000 0.000 0.178 125 D C 1.130 177.430 176.300 -0.000 0.000 1.208 125 D CA 1.392 55.394 54.000 0.003 0.000 1.074 125 D CB -1.007 39.795 40.800 0.005 0.000 0.560 125 D HN 0.418 nan 8.370 nan 0.000 0.618 126 L N 0.132 121.352 121.223 -0.004 0.000 2.093 126 L HA 0.023 4.362 4.340 -0.000 0.000 0.208 126 L C 2.356 179.224 176.870 -0.003 0.000 1.085 126 L CA 1.639 56.470 54.840 -0.015 0.000 0.755 126 L CB -0.706 41.339 42.059 -0.023 0.000 0.904 126 L HN 0.513 nan 8.230 nan 0.000 0.435 127 L N 0.131 121.365 121.223 0.018 0.000 2.012 127 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 127 L C 2.537 179.449 176.870 0.068 0.000 1.073 127 L CA 2.148 57.016 54.840 0.047 0.000 0.748 127 L CB -1.222 40.879 42.059 0.069 0.000 0.891 127 L HN 0.295 nan 8.230 nan 0.000 0.431 128 A N -0.414 122.442 122.820 0.059 0.000 1.940 128 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 128 A C 2.165 179.764 177.584 0.025 0.000 1.176 128 A CA 1.965 54.030 52.037 0.047 0.000 0.631 128 A CB -0.729 18.287 19.000 0.026 0.000 0.814 128 A HN 0.457 nan 8.150 nan 0.000 0.446 129 I N -0.706 119.869 120.570 0.008 0.000 2.233 129 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 129 I C 2.788 178.913 176.117 0.014 0.000 1.093 129 I CA 1.210 62.505 61.300 -0.009 0.000 1.380 129 I CB -1.648 36.330 38.000 -0.037 0.000 1.067 129 I HN 0.544 nan 8.210 nan 0.000 0.413 130 C N 0.701 120.003 119.300 0.003 0.000 2.429 130 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 130 C C 2.994 178.029 174.990 0.074 0.000 1.262 130 C CA 0.711 59.731 59.018 0.003 0.000 1.733 130 C CB -0.875 26.846 27.740 -0.030 0.000 2.010 130 C HN 0.330 nan 8.230 nan 0.000 0.483 131 V N 0.689 120.652 119.914 0.081 0.000 2.255 131 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 131 V C 2.576 178.721 176.094 0.085 0.000 1.051 131 V CA 2.518 64.878 62.300 0.101 0.000 1.018 131 V CB -0.904 30.990 31.823 0.118 0.000 0.641 131 V HN 0.623 nan 8.190 nan 0.000 0.445 132 Q N -1.013 118.823 119.800 0.061 0.000 2.084 132 Q HA -0.269 4.070 4.340 -0.000 0.000 0.202 132 Q C 2.178 178.213 176.000 0.059 0.000 0.978 132 Q CA 2.187 58.014 55.803 0.040 0.000 0.844 132 Q CB -0.320 28.421 28.738 0.006 0.000 0.898 132 Q HN 0.850 nan 8.270 nan 0.000 0.426 133 H N 0.472 119.527 119.070 -0.024 0.000 2.293 133 H HA -0.118 4.438 4.556 -0.000 0.000 0.300 133 H C 1.850 177.178 175.328 0.001 0.000 1.082 133 H CA 1.557 57.582 56.048 -0.038 0.000 1.308 133 H CB 0.374 30.105 29.762 -0.052 0.000 1.375 133 H HN 0.103 nan 8.280 nan 0.000 0.495 134 E N 0.611 120.989 120.200 0.297 0.000 2.106 134 E HA -0.112 4.237 4.350 -0.000 0.000 0.192 134 E C 2.507 179.221 176.600 0.190 0.000 0.984 134 E CA 0.789 57.374 56.400 0.309 0.000 0.806 134 E CB -0.155 29.678 29.700 0.222 0.000 0.750 134 E HN 0.581 nan 8.360 nan 0.000 0.458 135 L N 0.954 122.244 121.223 0.112 0.000 2.201 135 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 135 L C 1.895 178.798 176.870 0.055 0.000 1.105 135 L CA 0.761 55.648 54.840 0.078 0.000 0.775 135 L CB -0.416 41.673 42.059 0.049 0.000 0.913 135 L HN -0.018 nan 8.230 nan 0.000 0.440 136 D N -0.473 119.932 120.400 0.009 0.000 2.123 136 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 136 D C 2.170 178.452 176.300 -0.030 0.000 0.992 136 D CA 1.177 55.154 54.000 -0.038 0.000 0.833 136 D CB -0.112 40.622 40.800 -0.110 0.000 0.954 136 D HN 0.298 nan 8.370 nan 0.000 0.455 137 H N -0.069 119.009 119.070 0.013 0.000 2.387 137 H HA -0.028 4.527 4.556 -0.000 0.000 0.299 137 H C 2.222 177.580 175.328 0.050 0.000 1.099 137 H CA 0.685 56.753 56.048 0.032 0.000 1.315 137 H CB -0.198 29.599 29.762 0.059 0.000 1.380 137 H HN 0.223 nan 8.280 nan 0.000 0.513 138 L N -0.098 121.234 121.223 0.181 0.000 2.362 138 L HA -0.040 4.300 4.340 -0.000 0.000 0.219 138 L C 2.250 179.174 176.870 0.090 0.000 1.134 138 L CA 0.676 55.592 54.840 0.126 0.000 0.807 138 L CB -0.203 41.913 42.059 0.095 0.000 0.927 138 L HN 0.142 nan 8.230 nan 0.000 0.447 139 A N -0.468 122.393 122.820 0.067 0.000 2.345 139 A HA 0.407 4.726 4.320 -0.000 0.000 0.225 139 A C 1.653 179.254 177.584 0.029 0.000 1.243 139 A CA 0.526 52.585 52.037 0.036 0.000 0.875 139 A CB -0.222 18.788 19.000 0.016 0.000 0.929 139 A HN 0.454 nan 8.150 nan 0.000 0.502 140 G N -0.293 108.541 108.800 0.057 0.000 2.143 140 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.248 140 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.248 140 G C 0.073 174.983 174.900 0.016 0.000 0.991 140 G CA 0.636 45.766 45.100 0.049 0.000 0.689 140 G HN 0.577 nan 8.290 nan 0.000 0.522 141 K N -0.386 120.003 120.400 -0.019 0.000 2.164 141 K HA 0.775 5.095 4.320 -0.000 0.000 0.258 141 K C 0.119 176.622 176.600 -0.161 0.000 0.951 141 K CA -0.676 55.558 56.287 -0.088 0.000 0.844 141 K CB 1.702 34.147 32.500 -0.092 0.000 1.099 141 K HN 0.164 nan 8.250 nan 0.000 0.435 142 L N 2.821 123.935 121.223 -0.182 0.000 2.341 142 L HA 0.382 4.722 4.340 -0.000 0.000 0.267 142 L C 1.005 177.775 176.870 -0.166 0.000 1.009 142 L CA -0.814 53.883 54.840 -0.239 0.000 0.819 142 L CB 1.090 42.986 42.059 -0.271 0.000 1.323 142 L HN 0.724 nan 8.230 nan 0.000 0.425 143 F N 1.137 120.960 119.950 -0.211 0.000 2.333 143 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 143 F C 1.751 177.581 175.800 0.050 0.000 1.083 143 F CA 0.989 58.985 58.000 -0.008 0.000 1.395 143 F CB -0.749 38.218 39.000 -0.055 0.000 1.056 143 F HN 0.219 nan 8.300 nan 0.000 0.529 144 V N -1.401 117.949 119.914 -0.940 0.000 2.759 144 V HA -0.196 3.924 4.120 -0.000 0.000 0.256 144 V C 1.599 177.453 176.094 -0.399 0.000 1.080 144 V CA 1.893 63.715 62.300 -0.796 0.000 1.101 144 V CB -1.026 30.200 31.823 -0.996 0.000 0.698 144 V HN 0.230 nan 8.190 nan 0.000 0.477 145 D N 0.161 120.354 120.400 -0.345 0.000 2.263 145 D HA -0.134 4.505 4.640 -0.000 0.000 0.208 145 D C 1.707 177.816 176.300 -0.319 0.000 0.971 145 D CA 1.603 55.410 54.000 -0.323 0.000 0.867 145 D CB -0.339 40.219 40.800 -0.403 0.000 0.929 145 D HN 0.706 nan 8.370 nan 0.000 0.492 146 Y N 0.120 120.347 120.300 -0.120 0.000 2.511 146 Y HA 0.182 4.732 4.550 -0.000 0.000 0.279 146 Y C 1.195 177.066 175.900 -0.048 0.000 1.157 146 Y CA -0.218 57.848 58.100 -0.057 0.000 1.300 146 Y CB 0.121 38.574 38.460 -0.012 0.000 1.052 146 Y HN -0.155 nan 8.280 nan 0.000 0.529 147 L N -0.292 120.955 121.223 0.039 0.000 2.454 147 L HA 0.280 4.620 4.340 -0.000 0.000 0.256 147 L C 0.870 177.735 176.870 -0.008 0.000 1.136 147 L CA -1.044 53.806 54.840 0.015 0.000 0.804 147 L CB 0.622 42.665 42.059 -0.026 0.000 1.181 147 L HN 0.012 nan 8.230 nan 0.000 0.469 148 S N 0.100 115.802 115.700 0.004 0.000 2.566 148 S HA 0.089 4.558 4.470 -0.000 0.000 0.280 148 S C -1.890 172.705 174.600 -0.008 0.000 1.343 148 S CA -0.840 57.360 58.200 -0.001 0.000 1.036 148 S CB 0.751 63.955 63.200 0.008 0.000 0.866 148 S HN 0.402 nan 8.310 nan 0.000 0.526 149 P HA -0.059 nan 4.420 nan 0.000 0.215 149 P C 1.496 178.799 177.300 0.006 0.000 1.153 149 P CA 1.008 64.107 63.100 -0.002 0.000 0.853 149 P CB -0.023 31.675 31.700 -0.003 0.000 0.788 150 L N -0.774 120.453 121.223 0.007 0.000 2.093 150 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 150 L C 2.559 179.439 176.870 0.015 0.000 1.085 150 L CA 1.520 56.366 54.840 0.011 0.000 0.755 150 L CB -0.526 41.538 42.059 0.009 0.000 0.904 150 L HN -0.069 nan 8.230 nan 0.000 0.435 151 K N 0.213 120.621 120.400 0.013 0.000 2.031 151 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 151 K C 2.348 178.957 176.600 0.015 0.000 1.049 151 K CA 1.160 57.457 56.287 0.016 0.000 0.939 151 K CB -0.036 32.472 32.500 0.015 0.000 0.717 151 K HN 0.062 nan 8.250 nan 0.000 0.438 152 R N 0.461 120.962 120.500 0.001 0.000 2.091 152 R HA -0.133 4.206 4.340 -0.000 0.000 0.238 152 R C 1.671 178.031 176.300 0.100 0.000 1.136 152 R CA 1.864 57.969 56.100 0.010 0.000 0.959 152 R CB -0.180 30.103 30.300 -0.030 0.000 0.856 152 R HN 0.248 nan 8.270 nan 0.000 0.437 153 N N 0.564 119.303 118.700 0.065 0.000 2.188 153 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 153 N C 1.697 177.235 175.510 0.047 0.000 1.018 153 N CA 0.958 54.042 53.050 0.057 0.000 0.858 153 N CB -0.351 38.151 38.487 0.026 0.000 0.989 153 N HN 0.279 nan 8.380 nan 0.000 0.426 154 R N 0.859 121.384 120.500 0.042 0.000 2.073 154 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 154 R C 2.150 178.482 176.300 0.054 0.000 1.134 154 R CA 0.920 57.042 56.100 0.036 0.000 0.952 154 R CB -0.337 29.982 30.300 0.032 0.000 0.850 154 R HN 0.169 nan 8.270 nan 0.000 0.433 155 I N 1.003 121.622 120.570 0.081 0.000 2.163 155 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 155 I C 2.651 178.858 176.117 0.152 0.000 1.085 155 I CA 1.563 62.933 61.300 0.117 0.000 1.347 155 I CB -0.277 37.793 38.000 0.116 0.000 1.044 155 I HN 0.249 nan 8.210 nan 0.000 0.408 156 K N 1.154 121.664 120.400 0.183 0.000 2.026 156 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 156 K C 1.968 178.525 176.600 -0.071 0.000 1.048 156 K CA 1.789 58.069 56.287 -0.011 0.000 0.929 156 K CB -0.046 32.385 32.500 -0.114 0.000 0.713 156 K HN 0.299 nan 8.250 nan 0.000 0.439 157 E N 0.444 120.625 120.200 -0.031 0.000 2.085 157 E HA -0.196 4.153 4.350 -0.000 0.000 0.194 157 E C 2.019 178.601 176.600 -0.030 0.000 0.994 157 E CA 1.506 57.882 56.400 -0.042 0.000 0.801 157 E CB 0.045 29.730 29.700 -0.025 0.000 0.743 157 E HN 0.281 nan 8.360 nan 0.000 0.453 158 K N 0.522 120.922 120.400 0.000 0.000 2.032 158 K HA -0.140 4.179 4.320 -0.000 0.000 0.209 158 K C 2.226 178.829 176.600 0.006 0.000 1.048 158 K CA 1.094 57.387 56.287 0.011 0.000 0.927 158 K CB -0.175 32.346 32.500 0.035 0.000 0.712 158 K HN 0.129 nan 8.250 nan 0.000 0.441 159 L N 0.920 122.149 121.223 0.010 0.000 2.093 159 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 159 L C 2.208 179.052 176.870 -0.044 0.000 1.085 159 L CA 1.208 56.051 54.840 0.004 0.000 0.755 159 L CB -0.396 41.686 42.059 0.038 0.000 0.904 159 L HN 0.215 nan 8.230 nan 0.000 0.435 160 E N 0.267 120.415 120.200 -0.086 0.000 2.110 160 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 160 E C 2.164 178.700 176.600 -0.107 0.000 0.988 160 E CA 1.001 57.335 56.400 -0.111 0.000 0.804 160 E CB -0.002 29.618 29.700 -0.133 0.000 0.745 160 E HN 0.386 nan 8.360 nan 0.000 0.458 161 K N 0.568 120.916 120.400 -0.086 0.000 2.057 161 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 161 K C 2.153 178.707 176.600 -0.077 0.000 1.049 161 K CA 0.996 57.225 56.287 -0.096 0.000 0.931 161 K CB -0.165 32.306 32.500 -0.048 0.000 0.714 161 K HN 0.166 nan 8.250 nan 0.000 0.440 162 I N 0.886 121.440 120.570 -0.028 0.000 2.335 162 I HA -0.274 3.895 4.170 -0.000 0.000 0.251 162 I C 1.754 177.879 176.117 0.012 0.000 1.129 162 I CA 1.437 62.745 61.300 0.013 0.000 1.402 162 I CB -0.025 37.990 38.000 0.025 0.000 1.069 162 I HN 0.087 nan 8.210 nan 0.000 0.424 163 K N 0.286 120.667 120.400 -0.033 0.000 2.387 163 K HA 0.095 4.415 4.320 -0.000 0.000 0.203 163 K C 1.761 178.309 176.600 -0.086 0.000 1.030 163 K CA -0.199 56.071 56.287 -0.028 0.000 1.099 163 K CB 0.355 32.839 32.500 -0.026 0.000 0.863 163 K HN 0.253 nan 8.250 nan 0.000 0.529 164 R N 0.184 120.559 120.500 -0.209 0.000 2.193 164 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 164 R C 0.590 176.635 176.300 -0.426 0.000 1.110 164 R CA 1.475 57.346 56.100 -0.383 0.000 0.988 164 R CB -0.186 29.765 30.300 -0.583 0.000 0.871 164 R HN 0.027 nan 8.270 nan 0.000 0.458 165 F N 0.993 120.940 119.950 -0.005 0.000 2.727 165 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 165 F C 0.234 176.032 175.800 -0.003 0.000 1.097 165 F CA -0.880 57.118 58.000 -0.004 0.000 1.330 165 F CB -0.321 38.678 39.000 -0.001 0.000 1.084 165 F HN -0.104 nan 8.300 nan 0.000 0.578 166 N N 1.836 120.603 118.700 0.111 0.000 2.340 166 N HA 0.135 4.875 4.740 -0.000 0.000 0.236 166 N C 0.361 175.903 175.510 0.054 0.000 1.296 166 N CA 0.565 53.657 53.050 0.071 0.000 0.896 166 N CB 0.126 38.635 38.487 0.036 0.000 1.127 166 N HN 0.379 nan 8.380 nan 0.000 0.442 167 E N 0.000 120.226 120.200 0.043 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.418 56.400 0.031 0.000 0.976 167 E CB 0.000 29.711 29.700 0.018 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440