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 3d6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE TSAcRINSVN VPSELDLRSL RTVTPIRMQG GcGSCWAFSG VAATESAYLA DATA SEQUENCE YRNTSLDLSE QELVDcASQH GcHGDTIPRG IEYIQQNGVV EERSYPYVAR DATA SEQUENCE EQRcRRPNSQ HYGISNYcQI YPPDVKQIRE ALTQTHTAIA VIIGIKDLRA DATA SEQUENCE FQHYDGRTII QHDNGYQPNY HAVNIVGYGS TQGDDYWIVR NSWDTTWGDS DATA SEQUENCE GYGYFQAGNN LMMIEQYPYV VIM 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.634 174.700 -0.110 0.000 1.109 1 T CA 0.000 62.057 62.100 -0.071 0.000 1.349 1 T CB 0.000 68.921 68.868 0.088 0.000 0.612 2 S N 1.585 117.177 115.700 -0.179 0.000 2.687 2 S HA 0.869 5.341 4.470 0.004 0.000 0.283 2 S C 0.396 174.938 174.600 -0.096 0.000 1.170 2 S CA -0.596 57.533 58.200 -0.118 0.000 1.008 2 S CB 1.433 64.571 63.200 -0.103 0.000 1.026 2 S HN 1.168 nan 8.310 nan 0.000 0.541 3 A N 0.915 123.714 122.820 -0.036 0.000 2.388 3 A HA 0.495 4.817 4.320 0.004 0.000 0.257 3 A C 0.435 178.018 177.584 -0.002 0.000 1.095 3 A CA -0.669 51.380 52.037 0.020 0.000 0.791 3 A CB -0.598 18.461 19.000 0.099 0.000 1.029 3 A HN 0.989 nan 8.150 nan 0.000 0.489 4 c N 1.203 119.805 118.600 0.005 0.000 2.676 4 c HA 0.377 4.949 4.570 0.004 0.000 0.416 4 c C 1.053 175.142 174.090 -0.000 0.000 1.299 4 c CA -0.088 56.239 56.329 -0.003 0.000 2.048 4 c CB -0.485 42.028 42.510 0.005 0.000 2.713 4 c HN 0.838 nan 8.230 nan 0.000 0.624 5 R N 2.178 122.676 120.500 -0.003 0.000 2.280 5 R HA 0.574 4.917 4.340 0.004 0.000 0.326 5 R C -1.001 175.300 176.300 0.003 0.000 1.080 5 R CA 0.171 56.270 56.100 -0.002 0.000 1.002 5 R CB 0.057 30.354 30.300 -0.005 0.000 1.136 5 R HN 0.599 nan 8.270 nan 0.000 0.509 6 I N 2.148 122.719 120.570 0.002 0.000 2.382 6 I HA 0.297 4.469 4.170 0.004 0.000 0.285 6 I C -0.122 175.998 176.117 0.005 0.000 1.007 6 I CA -0.900 60.405 61.300 0.008 0.000 1.142 6 I CB 1.677 39.681 38.000 0.007 0.000 1.289 6 I HN 0.411 nan 8.210 nan 0.000 0.453 7 N N 3.401 122.106 118.700 0.009 0.000 2.513 7 N HA 0.202 4.944 4.740 0.004 0.000 0.274 7 N C -0.051 175.464 175.510 0.009 0.000 1.189 7 N CA -0.036 53.018 53.050 0.006 0.000 0.975 7 N CB 1.141 39.632 38.487 0.007 0.000 1.157 7 N HN 0.575 nan 8.380 nan 0.000 0.465 8 S N 1.609 117.313 115.700 0.006 0.000 2.533 8 S HA 0.318 4.791 4.470 0.004 0.000 0.282 8 S C -0.248 174.360 174.600 0.013 0.000 1.304 8 S CA -0.502 57.702 58.200 0.007 0.000 1.063 8 S CB -0.027 63.174 63.200 0.001 0.000 0.881 8 S HN 0.391 nan 8.310 nan 0.000 0.493 9 V N 4.195 124.120 119.914 0.019 0.000 3.040 9 V HA 0.495 4.618 4.120 0.004 0.000 0.312 9 V C -0.983 175.128 176.094 0.028 0.000 1.115 9 V CA -1.188 61.128 62.300 0.026 0.000 0.998 9 V CB 2.195 34.039 31.823 0.035 0.000 1.042 9 V HN 1.003 nan 8.190 nan 0.000 0.433 10 N N 2.874 121.592 118.700 0.030 0.000 2.431 10 N HA 0.248 4.990 4.740 0.004 0.000 0.265 10 N C -0.322 175.219 175.510 0.052 0.000 1.184 10 N CA 0.187 53.256 53.050 0.033 0.000 0.943 10 N CB 1.240 39.743 38.487 0.027 0.000 1.080 10 N HN 0.707 nan 8.380 nan 0.000 0.477 11 V N 1.546 121.495 119.914 0.058 0.000 2.617 11 V HA 0.635 4.757 4.120 0.004 0.000 0.298 11 V C -1.838 174.324 176.094 0.114 0.000 1.048 11 V CA -1.614 60.746 62.300 0.099 0.000 0.964 11 V CB 1.146 33.024 31.823 0.091 0.000 1.004 11 V HN 0.470 nan 8.190 nan 0.000 0.466 12 P HA 0.327 nan 4.420 nan 0.000 0.274 12 P C 0.666 178.065 177.300 0.164 0.000 1.237 12 P CA -0.297 62.867 63.100 0.107 0.000 0.793 12 P CB 1.454 33.188 31.700 0.055 0.000 0.977 13 S N -0.334 115.416 115.700 0.083 0.000 2.423 13 S HA -0.092 4.381 4.470 0.004 0.000 0.231 13 S C 0.621 175.258 174.600 0.061 0.000 1.014 13 S CA 0.989 59.243 58.200 0.089 0.000 0.965 13 S CB -0.267 62.947 63.200 0.023 0.000 0.785 13 S HN 0.683 nan 8.310 nan 0.000 0.495 14 E N -0.577 119.549 120.200 -0.122 0.000 2.408 14 E HA 0.763 5.115 4.350 0.004 0.000 0.275 14 E C -1.208 175.063 176.600 -0.548 0.000 0.935 14 E CA -0.867 55.280 56.400 -0.421 0.000 0.775 14 E CB 1.906 31.457 29.700 -0.249 0.000 1.277 14 E HN 0.076 nan 8.360 nan 0.000 0.455 15 L N 1.148 121.895 121.223 -0.793 0.000 2.549 15 L HA 0.515 4.857 4.340 0.004 0.000 0.259 15 L C -2.148 174.520 176.870 -0.337 0.000 0.934 15 L CA -0.470 54.055 54.840 -0.525 0.000 0.865 15 L CB 2.209 43.976 42.059 -0.487 0.000 1.352 15 L HN 0.705 nan 8.230 nan 0.000 0.410 16 D N 4.211 124.488 120.400 -0.206 0.000 2.479 16 D HA 0.289 4.932 4.640 0.004 0.000 0.246 16 D C 0.520 176.747 176.300 -0.121 0.000 1.336 16 D CA -0.346 53.581 54.000 -0.122 0.000 0.967 16 D CB 1.825 42.571 40.800 -0.090 0.000 1.275 16 D HN 0.547 nan 8.370 nan 0.000 0.577 17 L N 2.757 123.930 121.223 -0.085 0.000 2.362 17 L HA -0.008 4.334 4.340 0.004 0.000 0.219 17 L C 2.265 179.098 176.870 -0.061 0.000 1.134 17 L CA 0.558 55.355 54.840 -0.072 0.000 0.807 17 L CB -0.006 42.049 42.059 -0.007 0.000 0.927 17 L HN 0.210 nan 8.230 nan 0.000 0.447 18 R N -0.399 120.042 120.500 -0.098 0.000 2.075 18 R HA -0.086 4.257 4.340 0.004 0.000 0.232 18 R C 2.517 178.775 176.300 -0.069 0.000 1.126 18 R CA 1.516 57.551 56.100 -0.108 0.000 0.963 18 R CB -0.296 29.868 30.300 -0.227 0.000 0.858 18 R HN 0.233 nan 8.270 nan 0.000 0.435 19 S N 1.250 116.905 115.700 -0.075 0.000 2.383 19 S HA -0.026 4.446 4.470 0.004 0.000 0.227 19 S C 1.857 176.425 174.600 -0.053 0.000 1.026 19 S CA 0.909 59.074 58.200 -0.058 0.000 0.981 19 S CB -0.096 63.064 63.200 -0.065 0.000 0.818 19 S HN 0.208 nan 8.310 nan 0.000 0.472 20 L N 1.027 122.205 121.223 -0.076 0.000 2.551 20 L HA 0.112 4.454 4.340 0.004 0.000 0.228 20 L C 0.266 177.123 176.870 -0.020 0.000 1.153 20 L CA 0.179 54.977 54.840 -0.070 0.000 0.851 20 L CB -0.319 41.638 42.059 -0.171 0.000 0.959 20 L HN 0.161 nan 8.230 nan 0.000 0.451 21 R N -0.324 120.167 120.500 -0.015 0.000 3.423 21 R HA -0.149 4.194 4.340 0.004 0.000 0.271 21 R C 0.890 177.205 176.300 0.026 0.000 1.093 21 R CA 1.043 57.148 56.100 0.008 0.000 0.730 21 R CB -3.031 27.276 30.300 0.012 0.000 1.190 21 R HN 0.497 nan 8.270 nan 0.000 0.437 22 T N -4.027 110.544 114.554 0.028 0.000 3.132 22 T HA 0.360 4.712 4.350 0.004 0.000 0.274 22 T C 0.778 175.519 174.700 0.067 0.000 1.011 22 T CA 0.288 62.419 62.100 0.052 0.000 0.899 22 T CB 0.442 69.350 68.868 0.066 0.000 1.089 22 T HN 0.210 nan 8.240 nan 0.000 0.543 23 V N 0.295 120.250 119.914 0.068 0.000 2.581 23 V HA 0.831 4.953 4.120 0.004 0.000 0.303 23 V C 0.282 176.429 176.094 0.088 0.000 1.041 23 V CA -0.808 61.549 62.300 0.096 0.000 0.907 23 V CB 1.079 32.994 31.823 0.152 0.000 0.994 23 V HN 0.427 nan 8.190 nan 0.000 0.442 24 T N 1.928 116.526 114.554 0.075 0.000 2.754 24 T HA 0.514 4.867 4.350 0.004 0.000 0.286 24 T C -2.408 172.341 174.700 0.082 0.000 0.997 24 T CA -1.238 60.896 62.100 0.056 0.000 0.982 24 T CB 0.126 69.006 68.868 0.019 0.000 1.027 24 T HN 0.731 nan 8.240 nan 0.000 0.529 25 P HA 0.125 nan 4.420 nan 0.000 0.265 25 P C 0.092 177.428 177.300 0.060 0.000 1.187 25 P CA -0.439 62.706 63.100 0.075 0.000 0.766 25 P CB 0.123 31.854 31.700 0.051 0.000 0.820 26 I N 3.452 124.056 120.570 0.058 0.000 2.826 26 I HA -0.089 4.083 4.170 0.004 0.000 0.295 26 I C 1.375 177.506 176.117 0.023 0.000 1.213 26 I CA 0.841 62.139 61.300 -0.003 0.000 1.436 26 I CB -0.386 37.590 38.000 -0.039 0.000 1.348 26 I HN 0.358 nan 8.210 nan 0.000 0.570 27 R N 5.553 126.069 120.500 0.028 0.000 2.719 27 R HA 0.705 5.048 4.340 0.004 0.000 0.233 27 R C -0.492 175.820 176.300 0.020 0.000 1.257 27 R CA -1.121 55.024 56.100 0.075 0.000 1.109 27 R CB 0.782 31.213 30.300 0.219 0.000 1.447 27 R HN 0.525 nan 8.270 nan 0.000 0.537 28 M N 0.813 120.418 119.600 0.008 0.000 2.238 28 M HA 0.159 4.642 4.480 0.004 0.000 0.278 28 M C -0.008 176.160 176.300 -0.219 0.000 1.040 28 M CA -0.031 55.220 55.300 -0.081 0.000 0.969 28 M CB 1.829 34.438 32.600 0.016 0.000 1.694 28 M HN 0.584 nan 8.290 nan 0.000 0.472 29 Q N 3.600 123.109 119.800 -0.484 0.000 2.425 29 Q HA 0.386 4.728 4.340 0.004 0.000 0.204 29 Q C 0.968 176.981 176.000 0.022 0.000 0.933 29 Q CA 0.445 55.874 55.803 -0.623 0.000 0.939 29 Q CB 0.033 28.217 28.738 -0.923 0.000 1.044 29 Q HN 1.126 nan 8.270 nan 0.000 0.513 30 G N 1.183 109.981 108.800 -0.004 0.000 2.660 30 G HA2 -0.465 3.497 3.960 0.004 0.000 0.321 30 G HA3 -0.465 3.497 3.960 0.004 0.000 0.321 30 G C 0.842 175.719 174.900 -0.039 0.000 1.246 30 G CA 0.464 45.565 45.100 0.002 0.000 1.000 30 G HN 0.587 nan 8.290 nan 0.000 0.550 31 G N -0.303 108.489 108.800 -0.014 0.000 2.426 31 G HA2 0.163 4.125 3.960 0.004 0.000 0.214 31 G HA3 0.163 4.125 3.960 0.004 0.000 0.214 31 G C 1.107 175.994 174.900 -0.022 0.000 1.156 31 G CA 1.288 46.362 45.100 -0.044 0.000 0.802 31 G HN 1.109 nan 8.290 nan 0.000 0.534 32 c N 1.814 120.435 118.600 0.036 0.000 2.611 32 c HA 0.416 4.989 4.570 0.004 0.000 0.416 32 c C 1.767 175.915 174.090 0.096 0.000 1.366 32 c CA -0.397 55.976 56.329 0.073 0.000 1.761 32 c CB 0.078 42.697 42.510 0.182 0.000 2.619 32 c HN 0.389 nan 8.230 nan 0.000 0.606 33 G N 2.857 111.717 108.800 0.101 0.000 2.909 33 G HA2 0.242 4.205 3.960 0.004 0.000 0.269 33 G HA3 0.242 4.205 3.960 0.004 0.000 0.269 33 G C 0.750 175.851 174.900 0.335 0.000 0.726 33 G CA 0.186 45.407 45.100 0.202 0.000 2.082 33 G HN 0.981 nan 8.290 nan 0.000 0.588 34 S N -0.904 114.955 115.700 0.265 0.000 2.651 34 S HA 0.001 4.473 4.470 0.004 0.000 0.246 34 S C 1.843 176.444 174.600 0.002 0.000 1.039 34 S CA 0.091 58.394 58.200 0.172 0.000 1.013 34 S CB -0.659 62.680 63.200 0.232 0.000 0.861 34 S HN 0.753 nan 8.310 nan 0.000 0.485 35 C N 0.504 119.896 119.300 0.154 0.000 2.450 35 C HA 0.080 4.543 4.460 0.004 0.000 0.279 35 C C 2.695 177.698 174.990 0.022 0.000 1.335 35 C CA 0.211 59.265 59.018 0.059 0.000 1.749 35 C CB -1.911 25.868 27.740 0.064 0.000 1.963 35 C HN 0.869 nan 8.230 nan 0.000 0.501 36 W N 2.947 124.256 121.300 0.015 0.000 2.321 36 W HA -0.131 4.532 4.660 0.005 0.000 0.306 36 W C 2.127 178.618 176.519 -0.047 0.000 1.217 36 W CA 1.875 59.196 57.345 -0.040 0.000 1.257 36 W CB -1.619 27.809 29.460 -0.053 0.000 1.145 36 W HN 0.475 nan 8.180 nan 0.000 0.509 37 A N 0.478 122.650 122.820 -1.081 0.000 1.897 37 A HA -0.024 4.299 4.320 0.004 0.000 0.215 37 A C 1.919 179.155 177.584 -0.580 0.000 1.181 37 A CA 1.311 52.678 52.037 -1.115 0.000 0.620 37 A CB -1.338 16.801 19.000 -1.436 0.000 0.821 37 A HN 0.184 nan 8.150 nan 0.000 0.443 38 F N 0.317 119.972 119.950 -0.492 0.000 2.134 38 F HA -0.139 4.391 4.527 0.004 0.000 0.299 38 F C 3.016 178.662 175.800 -0.256 0.000 1.097 38 F CA 1.640 59.431 58.000 -0.348 0.000 1.264 38 F CB -0.440 38.375 39.000 -0.308 0.000 1.001 38 F HN 0.289 nan 8.300 nan 0.000 0.479 39 S N -0.042 115.630 115.700 -0.048 0.000 2.356 39 S HA -0.124 4.348 4.470 0.004 0.000 0.223 39 S C 2.456 177.010 174.600 -0.077 0.000 1.032 39 S CA 1.553 59.711 58.200 -0.069 0.000 1.005 39 S CB -1.041 62.114 63.200 -0.076 0.000 0.867 39 S HN 0.384 nan 8.310 nan 0.000 0.449 40 G N 0.607 109.340 108.800 -0.111 0.000 2.422 40 G HA2 -0.113 3.850 3.960 0.004 0.000 0.218 40 G HA3 -0.113 3.850 3.960 0.004 0.000 0.218 40 G C 1.484 176.315 174.900 -0.115 0.000 1.146 40 G CA 1.071 46.103 45.100 -0.113 0.000 0.769 40 G HN 0.486 nan 8.290 nan 0.000 0.547 41 V N 1.346 121.152 119.914 -0.181 0.000 2.379 41 V HA -0.040 4.082 4.120 0.004 0.000 0.245 41 V C 3.303 179.326 176.094 -0.118 0.000 1.044 41 V CA 1.764 63.953 62.300 -0.186 0.000 1.036 41 V CB -0.672 30.953 31.823 -0.330 0.000 0.664 41 V HN 0.458 nan 8.190 nan 0.000 0.453 42 A N 0.179 122.938 122.820 -0.102 0.000 1.917 42 A HA -0.207 4.116 4.320 0.004 0.000 0.219 42 A C 2.394 179.981 177.584 0.006 0.000 1.182 42 A CA 2.368 54.382 52.037 -0.039 0.000 0.633 42 A CB -0.743 18.244 19.000 -0.021 0.000 0.819 42 A HN 0.580 nan 8.150 nan 0.000 0.448 43 A N -1.288 121.536 122.820 0.007 0.000 1.897 43 A HA -0.017 4.305 4.320 0.004 0.000 0.215 43 A C 2.306 179.933 177.584 0.072 0.000 1.181 43 A CA 2.142 54.207 52.037 0.046 0.000 0.620 43 A CB -1.179 17.848 19.000 0.046 0.000 0.821 43 A HN 0.436 nan 8.150 nan 0.000 0.443 44 T N 0.083 114.673 114.554 0.060 0.000 2.674 44 T HA -0.166 4.186 4.350 0.004 0.000 0.265 44 T C 1.786 176.604 174.700 0.197 0.000 1.039 44 T CA 1.736 63.914 62.100 0.130 0.000 1.150 44 T CB -0.316 68.608 68.868 0.094 0.000 0.864 44 T HN 0.635 nan 8.240 nan 0.000 0.427 45 E N 0.710 120.961 120.200 0.085 0.000 2.085 45 E HA -0.146 4.206 4.350 0.004 0.000 0.194 45 E C 2.477 179.153 176.600 0.127 0.000 0.994 45 E CA 1.303 57.743 56.400 0.067 0.000 0.801 45 E CB -0.198 29.488 29.700 -0.023 0.000 0.743 45 E HN 0.359 nan 8.360 nan 0.000 0.453 46 S N 0.103 115.868 115.700 0.108 0.000 2.382 46 S HA -0.166 4.306 4.470 0.004 0.000 0.228 46 S C 2.064 176.753 174.600 0.150 0.000 1.027 46 S CA 1.152 59.422 58.200 0.116 0.000 0.991 46 S CB -0.148 63.114 63.200 0.104 0.000 0.823 46 S HN 0.338 nan 8.310 nan 0.000 0.469 47 A N -0.195 122.726 122.820 0.168 0.000 1.933 47 A HA -0.009 4.314 4.320 0.004 0.000 0.218 47 A C 1.922 179.579 177.584 0.122 0.000 1.175 47 A CA 1.468 53.615 52.037 0.183 0.000 0.628 47 A CB -1.044 18.016 19.000 0.100 0.000 0.814 47 A HN 0.689 nan 8.150 nan 0.000 0.444 48 Y N -0.254 120.108 120.300 0.103 0.000 2.242 48 Y HA -0.105 4.447 4.550 0.004 0.000 0.291 48 Y C 2.201 178.141 175.900 0.067 0.000 1.137 48 Y CA 1.530 59.676 58.100 0.077 0.000 1.181 48 Y CB -0.244 38.215 38.460 -0.001 0.000 0.989 48 Y HN 0.202 nan 8.280 nan 0.000 0.527 49 L N -1.204 120.123 121.223 0.173 0.000 2.027 49 L HA -0.237 4.105 4.340 0.004 0.000 0.206 49 L C 2.605 179.508 176.870 0.054 0.000 1.074 49 L CA 1.237 56.138 54.840 0.101 0.000 0.745 49 L CB -0.675 41.433 42.059 0.081 0.000 0.898 49 L HN 0.211 nan 8.230 nan 0.000 0.433 50 A N -1.479 121.367 122.820 0.043 0.000 1.968 50 A HA -0.175 4.147 4.320 0.004 0.000 0.217 50 A C 1.792 179.207 177.584 -0.281 0.000 1.169 50 A CA 1.347 53.331 52.037 -0.088 0.000 0.638 50 A CB -0.448 18.515 19.000 -0.061 0.000 0.812 50 A HN 0.432 nan 8.150 nan 0.000 0.446 51 Y N -1.934 118.347 120.300 -0.031 0.000 2.462 51 Y HA 0.223 4.775 4.550 0.004 0.000 0.253 51 Y C 1.838 177.708 175.900 -0.051 0.000 1.095 51 Y CA 0.308 58.369 58.100 -0.064 0.000 1.283 51 Y CB 0.768 39.160 38.460 -0.114 0.000 1.138 51 Y HN 0.100 nan 8.280 nan 0.000 0.522 52 R N -0.613 119.937 120.500 0.083 0.000 2.541 52 R HA 0.122 4.464 4.340 0.004 0.000 0.332 52 R C 0.085 176.441 176.300 0.094 0.000 0.951 52 R CA 0.026 56.183 56.100 0.095 0.000 1.136 52 R CB -0.498 29.887 30.300 0.141 0.000 1.449 52 R HN 0.126 nan 8.270 nan 0.000 0.531 53 N N 1.615 120.355 118.700 0.067 0.000 2.701 53 N HA -0.159 4.583 4.740 0.004 0.000 0.250 53 N C -1.328 174.226 175.510 0.074 0.000 1.046 53 N CA 1.107 54.192 53.050 0.057 0.000 0.733 53 N CB -0.716 37.793 38.487 0.038 0.000 0.973 53 N HN 0.106 nan 8.380 nan 0.000 0.541 54 T N 0.171 114.791 114.554 0.109 0.000 2.792 54 T HA 0.484 4.836 4.350 0.004 0.000 0.280 54 T C -0.127 174.605 174.700 0.053 0.000 0.990 54 T CA -0.323 61.831 62.100 0.090 0.000 0.960 54 T CB 1.270 70.219 68.868 0.136 0.000 0.939 54 T HN 0.325 nan 8.240 nan 0.000 0.439 55 S N 4.380 120.081 115.700 0.003 0.000 2.422 55 S HA 0.686 5.158 4.470 0.004 0.000 0.298 55 S C -0.408 174.128 174.600 -0.106 0.000 1.118 55 S CA -0.833 57.349 58.200 -0.030 0.000 1.083 55 S CB -0.196 62.997 63.200 -0.011 0.000 0.971 55 S HN 0.533 nan 8.310 nan 0.000 0.478 56 L N 2.305 123.423 121.223 -0.175 0.000 2.341 56 L HA 0.597 4.940 4.340 0.004 0.000 0.267 56 L C -0.504 176.246 176.870 -0.200 0.000 1.009 56 L CA -0.841 53.832 54.840 -0.278 0.000 0.819 56 L CB 1.712 43.432 42.059 -0.565 0.000 1.323 56 L HN 0.565 nan 8.230 nan 0.000 0.425 57 D N 2.642 122.933 120.400 -0.182 0.000 2.479 57 D HA 0.391 5.034 4.640 0.004 0.000 0.247 57 D C -0.669 175.527 176.300 -0.173 0.000 1.119 57 D CA -0.204 53.709 54.000 -0.144 0.000 0.922 57 D CB 0.470 41.216 40.800 -0.090 0.000 1.014 57 D HN 0.291 nan 8.370 nan 0.000 0.510 58 L N 1.039 122.135 121.223 -0.212 0.000 2.418 58 L HA 0.256 4.598 4.340 0.004 0.000 0.265 58 L C 0.998 177.729 176.870 -0.232 0.000 1.143 58 L CA -0.631 54.083 54.840 -0.210 0.000 0.809 58 L CB 1.233 43.164 42.059 -0.214 0.000 1.124 58 L HN 0.192 nan 8.230 nan 0.000 0.456 59 S N 0.471 116.045 115.700 -0.210 0.000 2.414 59 S HA 0.060 4.532 4.470 0.004 0.000 0.290 59 S C 0.851 175.213 174.600 -0.397 0.000 1.160 59 S CA -0.495 57.542 58.200 -0.272 0.000 1.069 59 S CB 0.233 63.280 63.200 -0.254 0.000 1.012 59 S HN 0.583 nan 8.310 nan 0.000 0.510 60 E N 3.011 122.904 120.200 -0.512 0.000 2.106 60 E HA -0.142 4.211 4.350 0.004 0.000 0.192 60 E C 1.935 178.262 176.600 -0.455 0.000 0.984 60 E CA 0.910 56.910 56.400 -0.668 0.000 0.806 60 E CB -0.050 28.913 29.700 -1.228 0.000 0.750 60 E HN 0.661 nan 8.360 nan 0.000 0.458 61 Q N 0.845 120.465 119.800 -0.300 0.000 2.096 61 Q HA -0.218 4.124 4.340 0.004 0.000 0.204 61 Q C 1.910 177.483 176.000 -0.712 0.000 0.982 61 Q CA 1.808 57.410 55.803 -0.334 0.000 0.850 61 Q CB -0.074 28.500 28.738 -0.273 0.000 0.901 61 Q HN 0.361 nan 8.270 nan 0.000 0.422 62 E N -1.009 118.561 120.200 -1.049 0.000 2.153 62 E HA -0.188 4.164 4.350 0.004 0.000 0.194 62 E C 1.526 177.839 176.600 -0.477 0.000 0.988 62 E CA 0.840 56.748 56.400 -0.820 0.000 0.811 62 E CB 0.032 29.470 29.700 -0.437 0.000 0.746 62 E HN 0.297 nan 8.360 nan 0.000 0.466 63 L N 0.026 120.969 121.223 -0.468 0.000 1.994 63 L HA -0.182 4.160 4.340 0.004 0.000 0.208 63 L C 2.454 179.157 176.870 -0.278 0.000 1.071 63 L CA 1.095 55.658 54.840 -0.461 0.000 0.745 63 L CB -0.902 40.820 42.059 -0.562 0.000 0.892 63 L HN 0.054 nan 8.230 nan 0.000 0.431 64 V N -0.203 119.554 119.914 -0.261 0.000 2.332 64 V HA -0.311 3.811 4.120 0.004 0.000 0.248 64 V C 2.064 178.174 176.094 0.026 0.000 1.055 64 V CA 1.994 64.286 62.300 -0.013 0.000 1.038 64 V CB -0.561 31.275 31.823 0.021 0.000 0.651 64 V HN 0.447 nan 8.190 nan 0.000 0.450 65 D N -1.362 119.007 120.400 -0.052 0.000 2.194 65 D HA -0.047 4.596 4.640 0.004 0.000 0.204 65 D C 1.747 178.052 176.300 0.008 0.000 0.964 65 D CA 1.350 55.368 54.000 0.030 0.000 0.846 65 D CB -0.028 40.866 40.800 0.157 0.000 0.962 65 D HN 0.509 nan 8.370 nan 0.000 0.490 66 c N -0.600 117.937 118.600 -0.105 0.000 3.580 66 c HA 0.554 5.126 4.570 0.004 0.000 0.337 66 c C 2.015 175.921 174.090 -0.305 0.000 1.412 66 c CA -0.116 56.130 56.329 -0.137 0.000 1.797 66 c CB 0.145 42.620 42.510 -0.059 0.000 2.470 66 c HN 0.271 nan 8.230 nan 0.000 0.691 67 A N -0.290 122.295 122.820 -0.391 0.000 2.252 67 A HA 0.413 4.735 4.320 0.004 0.000 0.213 67 A C 0.928 178.452 177.584 -0.099 0.000 1.188 67 A CA 0.523 52.393 52.037 -0.279 0.000 0.863 67 A CB 0.048 18.871 19.000 -0.294 0.000 0.893 67 A HN 0.360 nan 8.150 nan 0.000 0.495 68 S N -1.208 114.443 115.700 -0.082 0.000 2.566 68 S HA 0.408 4.880 4.470 0.004 0.000 0.298 68 S C 0.219 174.713 174.600 -0.178 0.000 1.083 68 S CA -0.496 57.570 58.200 -0.224 0.000 0.978 68 S CB 1.354 64.415 63.200 -0.232 0.000 1.073 68 S HN 0.368 nan 8.310 nan 0.000 0.491 69 Q N 1.379 121.009 119.800 -0.282 0.000 2.360 69 Q HA 0.113 4.455 4.340 0.004 0.000 0.202 69 Q C -0.268 175.725 176.000 -0.012 0.000 0.915 69 Q CA 0.343 56.084 55.803 -0.102 0.000 0.943 69 Q CB 0.091 28.821 28.738 -0.014 0.000 1.064 69 Q HN 0.794 nan 8.270 nan 0.000 0.511 70 H N -3.616 115.465 119.070 0.017 0.000 3.229 70 H HA 0.215 4.774 4.556 0.005 0.000 0.211 70 H C 0.642 176.067 175.328 0.162 0.000 1.364 70 H CA 0.002 56.095 56.048 0.075 0.000 1.270 70 H CB -0.531 29.230 29.762 -0.001 0.000 2.309 70 H HN 0.086 nan 8.280 nan 0.000 0.520 71 G N 0.397 109.303 108.800 0.177 0.000 2.450 71 G HA2 -0.230 3.733 3.960 0.004 0.000 0.220 71 G HA3 -0.230 3.733 3.960 0.004 0.000 0.220 71 G C 0.998 176.158 174.900 0.434 0.000 1.130 71 G CA 1.173 46.477 45.100 0.341 0.000 0.760 71 G HN 0.559 nan 8.290 nan 0.000 0.557 72 c N -0.087 118.687 118.600 0.289 0.000 2.693 72 c HA 0.388 4.960 4.570 0.004 0.000 0.286 72 c C 1.386 175.494 174.090 0.029 0.000 1.277 72 c CA -0.389 56.040 56.329 0.168 0.000 1.705 72 c CB -1.343 41.184 42.510 0.028 0.000 1.879 72 c HN 0.539 nan 8.230 nan 0.000 0.607 73 H N 0.142 119.344 119.070 0.221 0.000 2.755 73 H HA 0.408 4.967 4.556 0.004 0.000 0.273 73 H C 1.128 176.558 175.328 0.169 0.000 1.055 73 H CA 1.050 57.198 56.048 0.166 0.000 1.191 73 H CB 0.535 30.368 29.762 0.118 0.000 1.536 73 H HN 0.446 nan 8.280 nan 0.000 0.529 74 G N 0.157 109.136 108.800 0.297 0.000 2.640 74 G HA2 0.081 4.044 3.960 0.004 0.000 0.686 74 G HA3 0.081 4.044 3.960 0.004 0.000 0.686 74 G C -1.640 173.149 174.900 -0.186 0.000 1.229 74 G CA -0.455 44.733 45.100 0.146 0.000 0.796 74 G HN 0.195 nan 8.290 nan 0.000 0.654 75 D N -1.236 118.733 120.400 -0.720 0.000 2.838 75 D HA 0.744 5.387 4.640 0.004 0.000 0.334 75 D C 0.501 176.361 176.300 -0.732 0.000 1.315 75 D CA 0.546 53.940 54.000 -1.009 0.000 0.917 75 D CB 1.693 41.358 40.800 -1.891 0.000 1.435 75 D HN 0.984 nan 8.370 nan 0.000 0.517 76 T N -1.105 113.102 114.554 -0.578 0.000 2.934 76 T HA 0.458 4.810 4.350 0.004 0.000 0.283 76 T C 1.965 176.567 174.700 -0.162 0.000 1.005 76 T CA -0.566 61.360 62.100 -0.290 0.000 1.041 76 T CB 0.795 69.516 68.868 -0.246 0.000 1.042 76 T HN 0.357 nan 8.240 nan 0.000 0.505 77 I N 1.584 122.067 120.570 -0.145 0.000 2.127 77 I HA -0.056 4.116 4.170 0.004 0.000 0.241 77 I C -0.663 175.253 176.117 -0.335 0.000 1.075 77 I CA 1.064 62.250 61.300 -0.191 0.000 1.334 77 I CB -1.236 36.553 38.000 -0.352 0.000 1.040 77 I HN 0.538 nan 8.210 nan 0.000 0.405 78 P HA -0.174 nan 4.420 nan 0.000 0.216 78 P C 1.463 178.634 177.300 -0.214 0.000 1.150 78 P CA 1.235 64.097 63.100 -0.397 0.000 0.837 78 P CB -0.073 31.536 31.700 -0.151 0.000 0.786 79 R N 0.242 120.650 120.500 -0.154 0.000 2.113 79 R HA -0.140 4.202 4.340 0.004 0.000 0.244 79 R C 2.298 178.637 176.300 0.065 0.000 1.142 79 R CA 2.397 58.437 56.100 -0.099 0.000 0.953 79 R CB -1.634 28.490 30.300 -0.293 0.000 0.860 79 R HN 0.213 nan 8.270 nan 0.000 0.438 80 G N -0.492 108.430 108.800 0.203 0.000 2.394 80 G HA2 -0.131 3.832 3.960 0.004 0.000 0.215 80 G HA3 -0.131 3.832 3.960 0.004 0.000 0.215 80 G C 1.512 176.434 174.900 0.036 0.000 1.165 80 G CA 0.763 46.012 45.100 0.250 0.000 0.784 80 G HN 0.350 nan 8.290 nan 0.000 0.535 81 I N 0.487 120.962 120.570 -0.159 0.000 2.617 81 I HA -0.035 4.137 4.170 0.004 0.000 0.256 81 I C 2.576 178.525 176.117 -0.281 0.000 1.167 81 I CA 0.665 61.776 61.300 -0.314 0.000 1.469 81 I CB -0.053 37.551 38.000 -0.661 0.000 1.098 81 I HN 0.191 nan 8.210 nan 0.000 0.436 82 E N 0.141 120.211 120.200 -0.215 0.000 2.150 82 E HA -0.245 4.108 4.350 0.004 0.000 0.193 82 E C 1.976 178.606 176.600 0.049 0.000 0.985 82 E CA 1.159 57.547 56.400 -0.021 0.000 0.814 82 E CB -0.148 29.584 29.700 0.054 0.000 0.752 82 E HN 0.536 nan 8.360 nan 0.000 0.466 83 Y N 1.405 121.689 120.300 -0.026 0.000 2.181 83 Y HA -0.184 4.369 4.550 0.004 0.000 0.288 83 Y C 2.049 177.957 175.900 0.013 0.000 1.146 83 Y CA 1.404 59.509 58.100 0.008 0.000 1.164 83 Y CB -0.038 38.438 38.460 0.027 0.000 0.982 83 Y HN -0.082 nan 8.280 nan 0.000 0.515 84 I N -0.058 120.559 120.570 0.079 0.000 2.353 84 I HA -0.288 3.884 4.170 0.004 0.000 0.248 84 I C 2.589 178.705 176.117 -0.001 0.000 1.119 84 I CA 1.337 62.658 61.300 0.034 0.000 1.417 84 I CB -0.520 37.513 38.000 0.055 0.000 1.078 84 I HN 0.322 nan 8.210 nan 0.000 0.421 85 Q N 0.821 120.623 119.800 0.002 0.000 2.096 85 Q HA -0.303 4.039 4.340 0.004 0.000 0.204 85 Q C 2.218 178.210 176.000 -0.014 0.000 0.982 85 Q CA 2.084 57.901 55.803 0.024 0.000 0.850 85 Q CB -0.044 28.741 28.738 0.079 0.000 0.901 85 Q HN 0.570 nan 8.270 nan 0.000 0.422 86 Q N -1.050 118.713 119.800 -0.062 0.000 2.165 86 Q HA -0.046 4.297 4.340 0.004 0.000 0.197 86 Q C 1.010 176.919 176.000 -0.152 0.000 0.952 86 Q CA 0.957 56.707 55.803 -0.089 0.000 0.848 86 Q CB 0.388 29.075 28.738 -0.085 0.000 0.931 86 Q HN 0.385 nan 8.270 nan 0.000 0.470 87 N N -0.703 117.836 118.700 -0.269 0.000 2.257 87 N HA 0.141 4.884 4.740 0.004 0.000 0.200 87 N C 0.456 175.886 175.510 -0.134 0.000 1.163 87 N CA 0.832 53.698 53.050 -0.307 0.000 0.891 87 N CB 1.373 39.455 38.487 -0.675 0.000 1.067 87 N HN 0.290 nan 8.380 nan 0.000 0.497 88 G N 1.345 110.097 108.800 -0.080 0.000 2.806 88 G HA2 -0.212 3.751 3.960 0.004 0.000 0.236 88 G HA3 -0.212 3.751 3.960 0.004 0.000 0.236 88 G C -0.365 174.600 174.900 0.107 0.000 1.387 88 G CA 0.006 45.142 45.100 0.060 0.000 0.884 88 G HN 0.495 nan 8.290 nan 0.000 0.560 89 V N -3.015 116.964 119.914 0.109 0.000 2.971 89 V HA 0.876 4.999 4.120 0.004 0.000 0.309 89 V C 0.800 176.859 176.094 -0.058 0.000 1.130 89 V CA -0.267 62.053 62.300 0.035 0.000 0.964 89 V CB 1.084 32.924 31.823 0.028 0.000 1.029 89 V HN 2.279 nan 8.190 nan 0.000 0.427 90 V N 0.132 119.928 119.914 -0.197 0.000 3.264 90 V HA 0.575 4.697 4.120 0.004 0.000 0.304 90 V C 0.339 176.418 176.094 -0.026 0.000 1.086 90 V CA -0.416 61.791 62.300 -0.154 0.000 1.090 90 V CB 0.358 32.055 31.823 -0.210 0.000 1.112 90 V HN 1.026 nan 8.190 nan 0.000 0.472 91 E N 0.320 120.532 120.200 0.020 0.000 2.408 91 E HA 0.087 4.440 4.350 0.004 0.000 0.259 91 E C 0.897 177.486 176.600 -0.019 0.000 1.110 91 E CA 0.381 56.766 56.400 -0.025 0.000 0.929 91 E CB 0.692 30.389 29.700 -0.006 0.000 0.971 91 E HN 0.914 nan 8.360 nan 0.000 0.438 92 E N 1.721 121.892 120.200 -0.048 0.000 2.160 92 E HA -0.256 4.096 4.350 0.004 0.000 0.195 92 E C 1.776 178.395 176.600 0.032 0.000 0.991 92 E CA 1.809 58.197 56.400 -0.019 0.000 0.810 92 E CB 0.071 29.748 29.700 -0.039 0.000 0.742 92 E HN 0.499 nan 8.360 nan 0.000 0.466 93 R N -0.706 119.807 120.500 0.021 0.000 2.148 93 R HA 0.072 4.415 4.340 0.004 0.000 0.227 93 R C 2.061 178.387 176.300 0.043 0.000 1.103 93 R CA 1.526 57.644 56.100 0.030 0.000 0.983 93 R CB -0.238 30.073 30.300 0.018 0.000 0.874 93 R HN -0.040 nan 8.270 nan 0.000 0.451 94 S N -0.756 114.977 115.700 0.054 0.000 2.478 94 S HA 0.013 4.486 4.470 0.004 0.000 0.222 94 S C -0.440 174.223 174.600 0.104 0.000 1.008 94 S CA 0.222 58.455 58.200 0.054 0.000 0.928 94 S CB 0.092 63.316 63.200 0.040 0.000 0.781 94 S HN 0.372 nan 8.310 nan 0.000 0.518 95 Y N 2.306 122.592 120.300 -0.023 0.000 2.520 95 Y HA 0.340 4.892 4.550 0.004 0.000 0.339 95 Y C -3.016 172.880 175.900 -0.007 0.000 1.113 95 Y CA -3.391 54.698 58.100 -0.018 0.000 1.255 95 Y CB 0.569 39.011 38.460 -0.031 0.000 1.099 95 Y HN 0.014 nan 8.280 nan 0.000 0.628 96 P HA 0.015 nan 4.420 nan 0.000 0.270 96 P C -0.868 176.531 177.300 0.165 0.000 1.223 96 P CA 0.103 63.293 63.100 0.150 0.000 0.785 96 P CB 1.198 32.961 31.700 0.104 0.000 0.923 97 Y N 1.996 122.299 120.300 0.006 0.000 2.350 97 Y HA 0.298 4.850 4.550 0.004 0.000 0.340 97 Y C 0.929 176.851 175.900 0.037 0.000 1.006 97 Y CA -0.103 57.995 58.100 -0.003 0.000 1.166 97 Y CB 0.724 39.175 38.460 -0.014 0.000 1.168 97 Y HN 0.159 nan 8.280 nan 0.000 0.502 98 V N 3.075 122.721 119.914 -0.445 0.000 3.477 98 V HA 0.475 4.597 4.120 0.004 0.000 0.297 98 V C 0.891 176.697 176.094 -0.481 0.000 1.433 98 V CA 0.185 62.283 62.300 -0.335 0.000 1.052 98 V CB -0.482 31.258 31.823 -0.139 0.000 0.895 98 V HN 1.378 nan 8.190 nan 0.000 0.438 99 A N 0.586 122.820 122.820 -0.975 0.000 2.832 99 A HA -0.229 4.093 4.320 0.004 0.000 0.280 99 A C 0.398 177.837 177.584 -0.242 0.000 1.464 99 A CA 1.821 53.482 52.037 -0.627 0.000 0.804 99 A CB -2.207 16.596 19.000 -0.327 0.000 1.020 99 A HN 0.863 nan 8.150 nan 0.000 0.563 100 R N -0.781 119.601 120.500 -0.197 0.000 2.725 100 R HA 0.527 4.870 4.340 0.004 0.000 0.277 100 R C -0.550 175.730 176.300 -0.032 0.000 0.987 100 R CA -0.906 55.147 56.100 -0.079 0.000 0.901 100 R CB 1.271 31.535 30.300 -0.059 0.000 1.207 100 R HN 0.533 nan 8.270 nan 0.000 0.463 101 E N 2.568 122.781 120.200 0.022 0.000 2.360 101 E HA 0.011 4.363 4.350 0.004 0.000 0.269 101 E C -0.382 176.248 176.600 0.049 0.000 1.022 101 E CA 0.242 56.677 56.400 0.060 0.000 0.887 101 E CB 0.923 30.688 29.700 0.108 0.000 0.990 101 E HN 0.425 nan 8.360 nan 0.000 0.426 102 Q N 1.663 121.500 119.800 0.060 0.000 2.648 102 Q HA 0.361 4.704 4.340 0.004 0.000 0.300 102 Q C -0.922 175.120 176.000 0.071 0.000 0.954 102 Q CA -1.335 54.503 55.803 0.058 0.000 0.757 102 Q CB 0.896 29.667 28.738 0.055 0.000 1.482 102 Q HN 0.350 nan 8.270 nan 0.000 0.437 103 R N 0.086 120.619 120.500 0.055 0.000 2.585 103 R HA 0.117 4.460 4.340 0.004 0.000 0.275 103 R C -0.213 176.130 176.300 0.073 0.000 1.018 103 R CA -0.201 55.929 56.100 0.050 0.000 1.072 103 R CB -0.047 30.268 30.300 0.026 0.000 0.953 103 R HN 0.684 nan 8.270 nan 0.000 0.419 104 c N 5.478 124.124 118.600 0.078 0.000 2.566 104 c HA 0.287 4.859 4.570 0.004 0.000 0.393 104 c C 0.505 174.635 174.090 0.066 0.000 1.309 104 c CA -0.470 55.928 56.329 0.116 0.000 1.801 104 c CB -0.592 41.984 42.510 0.109 0.000 2.493 104 c HN 0.892 nan 8.230 nan 0.000 0.575 105 R N 4.162 124.677 120.500 0.025 0.000 2.787 105 R HA 0.766 5.108 4.340 0.004 0.000 0.271 105 R C -1.150 175.109 176.300 -0.068 0.000 0.993 105 R CA -0.891 55.135 56.100 -0.123 0.000 0.993 105 R CB 0.924 31.011 30.300 -0.355 0.000 1.155 105 R HN 0.588 nan 8.270 nan 0.000 0.486 106 R N 1.088 121.557 120.500 -0.051 0.000 2.494 106 R HA 0.287 4.629 4.340 0.004 0.000 0.284 106 R C -2.384 173.922 176.300 0.010 0.000 1.525 106 R CA -1.373 54.749 56.100 0.036 0.000 1.460 106 R CB 0.433 30.769 30.300 0.060 0.000 1.134 106 R HN 0.551 nan 8.270 nan 0.000 0.592 107 P HA 0.125 nan 4.420 nan 0.000 0.276 107 P C -0.765 176.586 177.300 0.085 0.000 1.230 107 P CA -0.501 62.596 63.100 -0.004 0.000 0.776 107 P CB 0.916 32.589 31.700 -0.045 0.000 0.888 108 N N 1.531 120.269 118.700 0.063 0.000 2.402 108 N HA 0.268 5.011 4.740 0.004 0.000 0.252 108 N C -0.685 174.870 175.510 0.074 0.000 1.118 108 N CA 0.145 53.248 53.050 0.088 0.000 0.945 108 N CB -0.106 38.406 38.487 0.042 0.000 1.147 108 N HN 0.475 nan 8.380 nan 0.000 0.495 109 S N 2.329 118.095 115.700 0.109 0.000 2.672 109 S HA 0.269 4.741 4.470 0.004 0.000 0.271 109 S C -1.301 173.346 174.600 0.078 0.000 1.171 109 S CA -0.790 57.444 58.200 0.057 0.000 0.817 109 S CB 0.647 63.858 63.200 0.019 0.000 1.150 109 S HN 0.567 nan 8.310 nan 0.000 0.478 110 Q N 1.166 120.967 119.800 0.002 0.000 2.255 110 Q HA 0.163 4.505 4.340 0.004 0.000 0.280 110 Q C -1.132 174.751 176.000 -0.194 0.000 1.068 110 Q CA 0.458 56.175 55.803 -0.143 0.000 0.911 110 Q CB 0.056 28.628 28.738 -0.277 0.000 1.157 110 Q HN 0.595 nan 8.270 nan 0.000 0.380 111 H N 2.815 121.720 119.070 -0.275 0.000 2.527 111 H HA 0.224 4.782 4.556 0.004 0.000 0.321 111 H C -1.308 173.824 175.328 -0.327 0.000 1.087 111 H CA -0.043 55.902 56.048 -0.172 0.000 1.337 111 H CB 0.472 30.177 29.762 -0.094 0.000 1.440 111 H HN 0.501 nan 8.280 nan 0.000 0.490 112 Y N 1.566 121.874 120.300 0.013 0.000 2.331 112 Y HA 0.490 5.042 4.550 0.004 0.000 0.338 112 Y C 0.953 176.891 175.900 0.063 0.000 0.976 112 Y CA -0.502 57.580 58.100 -0.031 0.000 1.137 112 Y CB 1.604 39.873 38.460 -0.318 0.000 1.172 112 Y HN 0.792 nan 8.280 nan 0.000 0.478 113 G N 2.913 111.871 108.800 0.263 0.000 2.938 113 G HA2 0.807 4.770 3.960 0.004 0.000 0.258 113 G HA3 0.807 4.770 3.960 0.004 0.000 0.258 113 G C -0.993 174.051 174.900 0.240 0.000 1.356 113 G CA -0.947 44.270 45.100 0.195 0.000 1.052 113 G HN 0.684 nan 8.290 nan 0.000 0.550 114 I N -3.291 117.354 120.570 0.124 0.000 2.913 114 I HA 0.514 4.686 4.170 0.004 0.000 0.302 114 I C 0.762 176.902 176.117 0.039 0.000 1.246 114 I CA -0.652 60.690 61.300 0.071 0.000 1.010 114 I CB 2.275 40.319 38.000 0.075 0.000 1.259 114 I HN 0.532 nan 8.210 nan 0.000 0.434 115 S N 2.030 117.732 115.700 0.002 0.000 2.470 115 S HA 0.192 4.665 4.470 0.004 0.000 0.225 115 S C 0.584 175.197 174.600 0.022 0.000 1.006 115 S CA 0.453 58.652 58.200 -0.002 0.000 0.934 115 S CB -0.376 62.802 63.200 -0.037 0.000 0.778 115 S HN 0.844 nan 8.310 nan 0.000 0.517 116 N N -1.099 117.633 118.700 0.053 0.000 3.717 116 N HA 0.297 5.040 4.740 0.004 0.000 0.239 116 N C -2.121 173.516 175.510 0.212 0.000 1.388 116 N CA -0.274 52.843 53.050 0.110 0.000 0.828 116 N CB 0.947 39.453 38.487 0.032 0.000 1.468 116 N HN 0.338 nan 8.380 nan 0.000 0.445 117 Y N -1.321 118.991 120.300 0.019 0.000 2.655 117 Y HA 0.811 5.363 4.550 0.004 0.000 0.336 117 Y C -0.689 175.249 175.900 0.063 0.000 1.154 117 Y CA -1.256 56.870 58.100 0.044 0.000 1.055 117 Y CB 0.525 39.023 38.460 0.063 0.000 1.295 117 Y HN 0.813 nan 8.280 nan 0.000 0.465 118 c N 0.277 118.851 118.600 -0.043 0.000 3.236 118 c HA 0.754 5.326 4.570 0.004 0.000 0.312 118 c C -1.068 173.066 174.090 0.074 0.000 1.374 118 c CA -0.860 55.381 56.329 -0.147 0.000 1.455 118 c CB 1.670 44.142 42.510 -0.064 0.000 1.834 118 c HN 1.124 nan 8.230 nan 0.000 0.460 119 Q N 0.598 120.414 119.800 0.027 0.000 2.282 119 Q HA 0.610 4.952 4.340 0.004 0.000 0.260 119 Q C -0.888 175.104 176.000 -0.014 0.000 0.964 119 Q CA -0.568 55.237 55.803 0.004 0.000 0.880 119 Q CB 1.159 29.897 28.738 0.000 0.000 1.286 119 Q HN 0.773 nan 8.270 nan 0.000 0.445 120 I N 4.722 125.253 120.570 -0.066 0.000 2.389 120 I HA 0.062 4.235 4.170 0.004 0.000 0.295 120 I C -0.866 175.251 176.117 0.000 0.000 1.117 120 I CA 0.180 61.455 61.300 -0.042 0.000 1.317 120 I CB -0.262 37.689 38.000 -0.081 0.000 1.431 120 I HN 0.529 nan 8.210 nan 0.000 0.521 121 Y N 9.201 129.443 120.300 -0.097 0.000 2.433 121 Y HA 0.479 5.031 4.550 0.004 0.000 0.337 121 Y C -2.435 173.427 175.900 -0.064 0.000 1.026 121 Y CA -2.152 55.894 58.100 -0.089 0.000 1.037 121 Y CB 1.822 40.238 38.460 -0.073 0.000 1.245 121 Y HN 0.376 nan 8.280 nan 0.000 0.443 122 P HA 0.280 nan 4.420 nan 0.000 0.275 122 P C -2.896 174.146 177.300 -0.430 0.000 1.227 122 P CA -1.338 61.137 63.100 -1.042 0.000 0.781 122 P CB 0.664 31.884 31.700 -0.800 0.000 0.906 123 P HA 0.205 nan 4.420 nan 0.000 0.275 123 P C -0.848 176.358 177.300 -0.157 0.000 1.228 123 P CA 0.215 63.198 63.100 -0.195 0.000 0.786 123 P CB 0.639 32.219 31.700 -0.199 0.000 0.927 124 D N -0.528 119.809 120.400 -0.106 0.000 2.663 124 D HA 0.013 4.655 4.640 0.004 0.000 0.233 124 D C 0.304 176.602 176.300 -0.003 0.000 1.240 124 D CA -0.909 53.057 54.000 -0.057 0.000 0.774 124 D CB 0.696 41.456 40.800 -0.067 0.000 1.443 124 D HN 0.004 nan 8.370 nan 0.000 0.441 125 V N 1.984 121.936 119.914 0.062 0.000 2.380 125 V HA -0.239 3.883 4.120 0.004 0.000 0.251 125 V C 2.239 178.398 176.094 0.109 0.000 1.063 125 V CA 2.729 65.140 62.300 0.185 0.000 1.055 125 V CB -0.570 31.347 31.823 0.156 0.000 0.657 125 V HN 0.746 nan 8.190 nan 0.000 0.455 126 K N -1.020 119.392 120.400 0.020 0.000 2.026 126 K HA -0.209 4.114 4.320 0.004 0.000 0.208 126 K C 2.227 178.823 176.600 -0.008 0.000 1.048 126 K CA 1.773 58.051 56.287 -0.014 0.000 0.929 126 K CB -0.211 32.274 32.500 -0.024 0.000 0.713 126 K HN 0.544 nan 8.250 nan 0.000 0.439 127 Q N 0.467 120.260 119.800 -0.013 0.000 2.061 127 Q HA -0.188 4.154 4.340 0.004 0.000 0.204 127 Q C 2.282 178.277 176.000 -0.009 0.000 0.984 127 Q CA 1.690 57.482 55.803 -0.018 0.000 0.846 127 Q CB -0.243 28.470 28.738 -0.041 0.000 0.902 127 Q HN 0.457 nan 8.270 nan 0.000 0.421 128 I N 0.473 121.033 120.570 -0.017 0.000 2.179 128 I HA -0.296 3.876 4.170 0.004 0.000 0.242 128 I C 2.629 178.772 176.117 0.043 0.000 1.088 128 I CA 1.219 62.492 61.300 -0.045 0.000 1.357 128 I CB -0.328 37.557 38.000 -0.191 0.000 1.051 128 I HN 0.178 nan 8.210 nan 0.000 0.409 129 R N 0.780 121.322 120.500 0.069 0.000 2.083 129 R HA -0.201 4.141 4.340 0.004 0.000 0.237 129 R C 2.218 178.552 176.300 0.057 0.000 1.137 129 R CA 1.765 57.844 56.100 -0.036 0.000 0.951 129 R CB -0.376 29.733 30.300 -0.318 0.000 0.851 129 R HN 0.464 nan 8.270 nan 0.000 0.434 130 E N 0.296 120.518 120.200 0.037 0.000 2.118 130 E HA -0.188 4.164 4.350 0.004 0.000 0.195 130 E C 2.010 178.659 176.600 0.082 0.000 0.992 130 E CA 1.200 57.635 56.400 0.059 0.000 0.804 130 E CB -0.121 29.598 29.700 0.032 0.000 0.741 130 E HN 0.378 nan 8.360 nan 0.000 0.458 131 A N 1.029 123.892 122.820 0.071 0.000 1.930 131 A HA -0.142 4.181 4.320 0.004 0.000 0.217 131 A C 2.180 179.840 177.584 0.127 0.000 1.175 131 A CA 0.995 53.081 52.037 0.082 0.000 0.627 131 A CB -0.552 18.479 19.000 0.051 0.000 0.815 131 A HN 0.113 nan 8.150 nan 0.000 0.443 132 L N -0.942 120.370 121.223 0.148 0.000 2.017 132 L HA -0.158 4.185 4.340 0.004 0.000 0.208 132 L C 2.783 179.803 176.870 0.250 0.000 1.073 132 L CA 1.775 56.734 54.840 0.199 0.000 0.745 132 L CB -1.085 41.120 42.059 0.244 0.000 0.894 132 L HN 0.294 nan 8.230 nan 0.000 0.432 133 T N -0.854 113.844 114.554 0.241 0.000 2.720 133 T HA -0.256 4.096 4.350 0.004 0.000 0.268 133 T C 1.915 176.748 174.700 0.222 0.000 1.037 133 T CA 1.504 63.753 62.100 0.249 0.000 1.144 133 T CB -0.158 68.822 68.868 0.186 0.000 0.864 133 T HN 0.395 nan 8.240 nan 0.000 0.444 134 Q N -0.144 119.748 119.800 0.152 0.000 2.269 134 Q HA 0.000 4.343 4.340 0.004 0.000 0.201 134 Q C 2.510 178.558 176.000 0.079 0.000 0.946 134 Q CA 1.377 57.233 55.803 0.088 0.000 0.877 134 Q CB 0.166 28.954 28.738 0.083 0.000 0.963 134 Q HN 0.668 nan 8.270 nan 0.000 0.472 135 T N -4.815 109.830 114.554 0.151 0.000 2.969 135 T HA 0.036 4.388 4.350 0.004 0.000 0.250 135 T C 0.285 175.082 174.700 0.161 0.000 1.021 135 T CA -0.098 62.121 62.100 0.199 0.000 1.003 135 T CB -0.115 68.912 68.868 0.264 0.000 1.040 135 T HN 0.342 nan 8.240 nan 0.000 0.492 136 H N 1.504 120.598 119.070 0.041 0.000 2.731 136 H HA -0.124 4.434 4.556 0.004 0.000 0.305 136 H C -0.804 174.555 175.328 0.051 0.000 1.132 136 H CA 0.503 56.564 56.048 0.022 0.000 1.148 136 H CB -1.855 27.880 29.762 -0.046 0.000 1.379 136 H HN 0.414 nan 8.280 nan 0.000 0.398 137 T N 0.022 114.696 114.554 0.201 0.000 2.841 137 T HA 0.597 4.949 4.350 0.004 0.000 0.283 137 T C 0.234 175.014 174.700 0.133 0.000 1.000 137 T CA -0.161 62.042 62.100 0.171 0.000 0.977 137 T CB 1.924 70.918 68.868 0.210 0.000 0.979 137 T HN 0.454 nan 8.240 nan 0.000 0.446 138 A N 3.149 126.036 122.820 0.112 0.000 2.511 138 A HA 0.508 4.830 4.320 0.004 0.000 0.242 138 A C 0.027 177.655 177.584 0.074 0.000 1.069 138 A CA -0.134 51.957 52.037 0.089 0.000 0.763 138 A CB -0.402 18.648 19.000 0.084 0.000 1.001 138 A HN 0.830 nan 8.150 nan 0.000 0.498 139 I N 2.054 122.651 120.570 0.045 0.000 2.336 139 I HA 0.397 4.569 4.170 0.004 0.000 0.292 139 I C 0.806 176.935 176.117 0.019 0.000 0.991 139 I CA -0.233 61.085 61.300 0.031 0.000 1.227 139 I CB 1.636 39.621 38.000 -0.026 0.000 1.366 139 I HN 0.715 nan 8.210 nan 0.000 0.466 140 A N 7.173 130.040 122.820 0.078 0.000 2.409 140 A HA 0.588 4.911 4.320 0.004 0.000 0.267 140 A C -0.182 177.485 177.584 0.138 0.000 1.127 140 A CA -0.246 51.848 52.037 0.094 0.000 0.795 140 A CB 0.235 19.308 19.000 0.122 0.000 1.061 140 A HN 0.647 nan 8.150 nan 0.000 0.502 141 V N 0.888 120.832 119.914 0.049 0.000 3.049 141 V HA 0.716 4.838 4.120 0.004 0.000 0.309 141 V C -0.507 175.610 176.094 0.040 0.000 1.148 141 V CA -0.969 61.356 62.300 0.041 0.000 0.990 141 V CB 1.537 33.295 31.823 -0.109 0.000 1.039 141 V HN 0.664 nan 8.190 nan 0.000 0.430 142 I N 3.912 124.555 120.570 0.121 0.000 2.365 142 I HA 0.512 4.685 4.170 0.004 0.000 0.291 142 I C 0.030 176.207 176.117 0.100 0.000 1.004 142 I CA -0.434 60.945 61.300 0.132 0.000 1.311 142 I CB 1.364 39.498 38.000 0.223 0.000 1.401 142 I HN 0.686 nan 8.210 nan 0.000 0.491 143 I N 2.290 122.887 120.570 0.045 0.000 2.493 143 I HA 0.755 4.927 4.170 0.004 0.000 0.298 143 I C 0.211 176.313 176.117 -0.025 0.000 0.998 143 I CA -0.678 60.622 61.300 -0.000 0.000 1.137 143 I CB 1.793 39.735 38.000 -0.097 0.000 1.310 143 I HN 0.577 nan 8.210 nan 0.000 0.445 144 G N 6.700 115.438 108.800 -0.104 0.000 2.468 144 G HA2 0.619 4.582 3.960 0.004 0.000 0.320 144 G HA3 0.619 4.582 3.960 0.004 0.000 0.320 144 G C -0.548 174.192 174.900 -0.266 0.000 1.137 144 G CA -0.549 44.314 45.100 -0.396 0.000 0.984 144 G HN 0.600 nan 8.290 nan 0.000 0.462 145 I N 2.249 122.654 120.570 -0.274 0.000 2.325 145 I HA 0.188 4.360 4.170 0.004 0.000 0.291 145 I C 1.011 177.047 176.117 -0.135 0.000 1.019 145 I CA -0.397 60.770 61.300 -0.222 0.000 1.302 145 I CB 1.807 39.631 38.000 -0.293 0.000 1.401 145 I HN 0.493 nan 8.210 nan 0.000 0.485 146 K N 2.530 122.886 120.400 -0.074 0.000 2.211 146 K HA 0.004 4.326 4.320 0.004 0.000 0.201 146 K C 0.235 176.851 176.600 0.027 0.000 1.052 146 K CA 0.579 56.856 56.287 -0.017 0.000 0.973 146 K CB 0.185 32.691 32.500 0.011 0.000 0.766 146 K HN 0.485 nan 8.250 nan 0.000 0.466 147 D N 1.120 121.544 120.400 0.040 0.000 2.479 147 D HA 0.039 4.682 4.640 0.004 0.000 0.247 147 D C 0.521 176.878 176.300 0.095 0.000 1.119 147 D CA -0.311 53.731 54.000 0.071 0.000 0.922 147 D CB 0.986 41.839 40.800 0.089 0.000 1.014 147 D HN -0.152 nan 8.370 nan 0.000 0.510 148 L N 4.346 125.625 121.223 0.094 0.000 2.017 148 L HA -0.024 4.319 4.340 0.004 0.000 0.208 148 L C 2.147 179.109 176.870 0.152 0.000 1.073 148 L CA 1.678 56.605 54.840 0.144 0.000 0.745 148 L CB -0.256 41.867 42.059 0.106 0.000 0.894 148 L HN 0.327 nan 8.230 nan 0.000 0.432 149 R N -0.746 119.798 120.500 0.074 0.000 2.083 149 R HA -0.158 4.185 4.340 0.004 0.000 0.237 149 R C 2.184 178.314 176.300 -0.284 0.000 1.137 149 R CA 1.435 57.537 56.100 0.004 0.000 0.951 149 R CB -0.741 29.602 30.300 0.073 0.000 0.851 149 R HN 0.518 nan 8.270 nan 0.000 0.434 150 A N 0.672 123.361 122.820 -0.218 0.000 1.948 150 A HA -0.221 4.101 4.320 0.004 0.000 0.220 150 A C 1.951 179.456 177.584 -0.133 0.000 1.177 150 A CA 1.308 53.151 52.037 -0.323 0.000 0.636 150 A CB -0.630 18.392 19.000 0.036 0.000 0.815 150 A HN 0.316 nan 8.150 nan 0.000 0.449 151 F N 0.375 120.298 119.950 -0.045 0.000 2.113 151 F HA -0.149 4.381 4.527 0.004 0.000 0.297 151 F C 2.566 178.617 175.800 0.418 0.000 1.103 151 F CA 2.072 60.172 58.000 0.168 0.000 1.248 151 F CB -0.613 38.496 39.000 0.182 0.000 0.999 151 F HN 0.309 nan 8.300 nan 0.000 0.475 152 Q N -1.013 118.980 119.800 0.322 0.000 2.096 152 Q HA -0.238 4.105 4.340 0.004 0.000 0.204 152 Q C 1.792 177.979 176.000 0.311 0.000 0.982 152 Q CA 1.919 57.941 55.803 0.366 0.000 0.850 152 Q CB -0.537 28.291 28.738 0.151 0.000 0.901 152 Q HN 0.685 nan 8.270 nan 0.000 0.422 153 H N -2.026 117.167 119.070 0.205 0.000 2.526 153 H HA 0.053 4.611 4.556 0.004 0.000 0.274 153 H C -0.309 175.010 175.328 -0.015 0.000 0.999 153 H CA -0.711 55.384 56.048 0.078 0.000 1.157 153 H CB -0.275 29.519 29.762 0.055 0.000 1.407 153 H HN 0.162 nan 8.280 nan 0.000 0.568 154 Y N 4.678 124.911 120.300 -0.112 0.000 2.865 154 Y HA -0.134 4.418 4.550 0.004 0.000 0.338 154 Y C 0.698 176.365 175.900 -0.390 0.000 1.269 154 Y CA -0.090 57.852 58.100 -0.264 0.000 1.585 154 Y CB 0.508 38.658 38.460 -0.516 0.000 1.224 154 Y HN 0.352 nan 8.280 nan 0.000 0.554 155 D N 3.017 122.969 120.400 -0.747 0.000 2.350 155 D HA 0.102 4.744 4.640 0.004 0.000 0.213 155 D C 1.670 177.463 176.300 -0.844 0.000 1.031 155 D CA 0.595 54.209 54.000 -0.643 0.000 0.861 155 D CB -0.255 40.353 40.800 -0.320 0.000 0.926 155 D HN 0.901 nan 8.370 nan 0.000 0.520 156 G N 0.965 108.816 108.800 -1.583 0.000 2.184 156 G HA2 -0.396 3.566 3.960 0.004 0.000 0.264 156 G HA3 -0.396 3.566 3.960 0.004 0.000 0.264 156 G C 1.172 175.937 174.900 -0.226 0.000 0.975 156 G CA 0.368 44.966 45.100 -0.838 0.000 0.642 156 G HN 0.463 nan 8.290 nan 0.000 0.536 157 R N -0.353 119.977 120.500 -0.283 0.000 2.300 157 R HA 0.236 4.578 4.340 0.004 0.000 0.199 157 R C 0.582 176.818 176.300 -0.106 0.000 0.920 157 R CA 0.915 56.927 56.100 -0.146 0.000 1.046 157 R CB 0.395 30.609 30.300 -0.143 0.000 0.984 157 R HN 0.332 nan 8.270 nan 0.000 0.493 158 T N 0.263 114.793 114.554 -0.041 0.000 2.901 158 T HA 0.468 4.821 4.350 0.004 0.000 0.293 158 T C -0.542 174.232 174.700 0.123 0.000 1.084 158 T CA -0.616 61.488 62.100 0.007 0.000 1.008 158 T CB 2.061 70.939 68.868 0.017 0.000 1.170 158 T HN -0.087 nan 8.240 nan 0.000 0.509 159 I N 2.415 123.002 120.570 0.029 0.000 2.352 159 I HA 0.316 4.489 4.170 0.004 0.000 0.290 159 I C 0.208 176.320 176.117 -0.008 0.000 1.036 159 I CA -0.461 60.870 61.300 0.052 0.000 1.336 159 I CB 0.677 38.682 38.000 0.007 0.000 1.407 159 I HN 0.481 nan 8.210 nan 0.000 0.497 160 I N 7.063 127.569 120.570 -0.106 0.000 2.662 160 I HA -0.048 4.125 4.170 0.004 0.000 0.285 160 I C 1.002 177.021 176.117 -0.163 0.000 1.161 160 I CA 0.715 61.863 61.300 -0.253 0.000 1.415 160 I CB 0.100 37.759 38.000 -0.567 0.000 1.385 160 I HN 0.726 nan 8.210 nan 0.000 0.552 161 Q N 5.429 125.086 119.800 -0.239 0.000 2.185 161 Q HA 0.201 4.543 4.340 0.004 0.000 0.234 161 Q C -0.406 175.549 176.000 -0.076 0.000 0.819 161 Q CA -0.002 55.724 55.803 -0.129 0.000 0.961 161 Q CB 0.801 29.481 28.738 -0.097 0.000 1.140 161 Q HN 0.773 nan 8.270 nan 0.000 0.492 162 H N -2.130 116.960 119.070 0.033 0.000 3.064 162 H HA 0.494 5.052 4.556 0.004 0.000 0.352 162 H C -1.790 173.556 175.328 0.029 0.000 1.260 162 H CA -0.843 55.227 56.048 0.038 0.000 1.160 162 H CB 1.951 31.738 29.762 0.040 0.000 1.879 162 H HN -0.108 nan 8.280 nan 0.000 0.544 163 D N 1.547 122.080 120.400 0.221 0.000 2.336 163 D HA 0.181 4.823 4.640 0.004 0.000 0.248 163 D C -1.169 175.198 176.300 0.112 0.000 1.326 163 D CA -0.376 53.703 54.000 0.132 0.000 0.973 163 D CB 0.706 41.544 40.800 0.063 0.000 1.255 163 D HN 0.413 nan 8.370 nan 0.000 0.558 164 N N 2.313 121.079 118.700 0.111 0.000 2.422 164 N HA 0.713 5.455 4.740 0.004 0.000 0.266 164 N C 0.098 175.650 175.510 0.070 0.000 1.007 164 N CA -0.091 53.000 53.050 0.068 0.000 0.941 164 N CB 1.839 40.344 38.487 0.030 0.000 1.115 164 N HN 0.581 nan 8.380 nan 0.000 0.492 165 G N 0.539 109.386 108.800 0.078 0.000 2.320 165 G HA2 0.062 4.025 3.960 0.004 0.000 0.296 165 G HA3 0.062 4.025 3.960 0.004 0.000 0.296 165 G C -0.743 174.257 174.900 0.168 0.000 1.306 165 G CA -0.361 44.802 45.100 0.104 0.000 0.836 165 G HN 0.317 nan 8.290 nan 0.000 0.517 166 Y N 0.292 120.598 120.300 0.011 0.000 2.280 166 Y HA 0.414 4.965 4.550 0.002 0.000 0.267 166 Y C 1.504 177.409 175.900 0.009 0.000 1.070 166 Y CA 1.232 59.339 58.100 0.012 0.000 1.079 166 Y CB -0.154 38.315 38.460 0.014 0.000 1.026 166 Y HN 0.422 nan 8.280 nan 0.000 0.479 167 Q N 1.967 121.734 119.800 -0.055 0.000 2.214 167 Q HA 0.311 4.653 4.340 0.004 0.000 0.251 167 Q C -2.405 173.543 176.000 -0.087 0.000 0.936 167 Q CA -2.107 53.609 55.803 -0.145 0.000 0.894 167 Q CB 1.302 29.957 28.738 -0.140 0.000 1.252 167 Q HN 0.201 nan 8.270 nan 0.000 0.448 168 P HA 0.224 nan 4.420 nan 0.000 0.290 168 P C -1.251 175.851 177.300 -0.331 0.000 1.276 168 P CA -0.540 62.396 63.100 -0.273 0.000 0.808 168 P CB 0.757 32.204 31.700 -0.422 0.000 0.966 169 N N 1.833 120.375 118.700 -0.264 0.000 2.426 169 N HA 0.250 4.992 4.740 0.004 0.000 0.275 169 N C -0.807 174.554 175.510 -0.249 0.000 1.019 169 N CA -0.294 52.651 53.050 -0.176 0.000 0.941 169 N CB 0.275 38.743 38.487 -0.031 0.000 1.123 169 N HN 0.355 nan 8.380 nan 0.000 0.486 170 Y N 1.311 121.649 120.300 0.063 0.000 2.436 170 Y HA 0.187 4.739 4.550 0.003 0.000 0.343 170 Y C 0.210 176.196 175.900 0.145 0.000 1.008 170 Y CA -0.026 58.118 58.100 0.073 0.000 1.241 170 Y CB 0.285 38.769 38.460 0.041 0.000 1.153 170 Y HN 0.545 nan 8.280 nan 0.000 0.521 171 H N 2.322 121.444 119.070 0.086 0.000 2.529 171 H HA 0.724 5.282 4.556 0.004 0.000 0.348 171 H C -1.165 174.177 175.328 0.024 0.000 1.079 171 H CA -1.059 55.012 56.048 0.038 0.000 1.198 171 H CB 1.248 30.968 29.762 -0.069 0.000 1.521 171 H HN 0.727 nan 8.280 nan 0.000 0.514 172 A N 4.651 127.316 122.820 -0.259 0.000 2.301 172 A HA 0.638 4.960 4.320 0.004 0.000 0.298 172 A C -0.272 176.987 177.584 -0.542 0.000 1.185 172 A CA 0.233 52.117 52.037 -0.255 0.000 0.830 172 A CB -0.072 18.892 19.000 -0.060 0.000 1.112 172 A HN 0.747 nan 8.150 nan 0.000 0.508 173 V N 0.592 120.288 119.914 -0.364 0.000 3.149 173 V HA 0.768 4.890 4.120 0.004 0.000 0.310 173 V C -0.826 175.156 176.094 -0.186 0.000 1.353 173 V CA -1.274 60.818 62.300 -0.347 0.000 1.040 173 V CB 1.541 33.142 31.823 -0.370 0.000 1.136 173 V HN 0.787 nan 8.190 nan 0.000 0.477 174 N N -0.505 118.106 118.700 -0.149 0.000 2.225 174 N HA 0.734 5.476 4.740 0.004 0.000 0.298 174 N C -1.231 174.239 175.510 -0.066 0.000 1.076 174 N CA -0.510 52.494 53.050 -0.078 0.000 0.792 174 N CB 2.216 40.691 38.487 -0.020 0.000 1.498 174 N HN 0.766 nan 8.380 nan 0.000 0.474 175 I N 1.429 121.952 120.570 -0.078 0.000 2.395 175 I HA 0.176 4.349 4.170 0.004 0.000 0.289 175 I C 0.698 176.861 176.117 0.077 0.000 1.023 175 I CA -0.543 60.741 61.300 -0.028 0.000 1.350 175 I CB 0.908 38.797 38.000 -0.185 0.000 1.409 175 I HN 0.454 nan 8.210 nan 0.000 0.507 176 V N 2.417 122.426 119.914 0.159 0.000 2.991 176 V HA 0.793 4.915 4.120 0.004 0.000 0.355 176 V C 0.206 176.389 176.094 0.148 0.000 1.384 176 V CA 0.200 62.590 62.300 0.151 0.000 1.171 176 V CB -0.258 31.664 31.823 0.164 0.000 1.190 176 V HN 1.011 nan 8.190 nan 0.000 0.540 177 G N 0.296 109.243 108.800 0.245 0.000 2.369 177 G HA2 0.438 4.401 3.960 0.004 0.000 0.293 177 G HA3 0.438 4.401 3.960 0.004 0.000 0.293 177 G C -1.453 173.681 174.900 0.389 0.000 1.301 177 G CA -0.025 45.198 45.100 0.206 0.000 0.913 177 G HN 1.609 nan 8.290 nan 0.000 0.540 178 Y N -2.262 118.090 120.300 0.085 0.000 2.624 178 Y HA 0.869 5.422 4.550 0.004 0.000 0.334 178 Y C 0.181 175.837 175.900 -0.406 0.000 1.155 178 Y CA -0.500 57.504 58.100 -0.160 0.000 1.046 178 Y CB 1.157 39.479 38.460 -0.231 0.000 1.316 178 Y HN 1.866 nan 8.280 nan 0.000 0.457 179 G N 0.208 108.502 108.800 -0.843 0.000 2.682 179 G HA2 0.647 4.609 3.960 0.004 0.000 0.303 179 G HA3 0.647 4.609 3.960 0.004 0.000 0.303 179 G C -1.850 172.623 174.900 -0.712 0.000 1.341 179 G CA -0.797 43.832 45.100 -0.785 0.000 0.784 179 G HN 1.192 nan 8.290 nan 0.000 0.497 180 S N -0.907 114.641 115.700 -0.254 0.000 2.540 180 S HA 0.709 5.182 4.470 0.004 0.000 0.275 180 S C -0.660 174.045 174.600 0.174 0.000 1.123 180 S CA -0.436 57.771 58.200 0.011 0.000 0.907 180 S CB 1.669 64.855 63.200 -0.023 0.000 1.081 180 S HN 1.488 nan 8.310 nan 0.000 0.476 181 T N -1.448 113.235 114.554 0.216 0.000 2.833 181 T HA 0.627 4.980 4.350 0.004 0.000 0.297 181 T C 0.060 174.790 174.700 0.049 0.000 1.015 181 T CA 0.261 62.417 62.100 0.093 0.000 0.963 181 T CB 0.510 69.393 68.868 0.025 0.000 0.955 181 T HN 1.850 nan 8.240 nan 0.000 0.449 182 Q N 1.682 121.498 119.800 0.027 0.000 2.434 182 Q HA 0.083 4.425 4.340 0.004 0.000 0.366 182 Q C 1.396 177.406 176.000 0.016 0.000 1.398 182 Q CA 1.356 57.167 55.803 0.013 0.000 1.074 182 Q CB -2.603 nan 28.738 nan 0.000 1.236 182 Q HN 2.938 nan 8.270 nan 0.000 0.329 183 G N -0.481 108.329 108.800 0.017 0.000 2.182 183 G HA2 0.052 4.015 3.960 0.004 0.000 0.248 183 G HA3 0.052 4.015 3.960 0.004 0.000 0.248 183 G C -0.185 174.730 174.900 0.026 0.000 1.042 183 G CA 0.564 45.674 45.100 0.016 0.000 0.775 183 G HN 1.653 nan 8.290 nan 0.000 0.501 184 D N 0.128 120.551 120.400 0.039 0.000 2.419 184 D HA 0.275 4.918 4.640 0.004 0.000 0.219 184 D C -1.182 175.175 176.300 0.095 0.000 1.349 184 D CA -0.470 53.568 54.000 0.063 0.000 0.964 184 D CB 0.913 41.756 40.800 0.073 0.000 1.463 184 D HN 0.048 nan 8.370 nan 0.000 0.573 185 D N 2.196 122.611 120.400 0.025 0.000 2.256 185 D HA 0.287 4.930 4.640 0.004 0.000 0.250 185 D C -0.040 176.242 176.300 -0.030 0.000 1.093 185 D CA 0.146 54.108 54.000 -0.062 0.000 0.882 185 D CB 0.812 41.513 40.800 -0.165 0.000 1.185 185 D HN 0.348 nan 8.370 nan 0.000 0.437 186 Y N -1.416 118.807 120.300 -0.129 0.000 2.536 186 Y HA 0.675 5.228 4.550 0.004 0.000 0.347 186 Y C -1.067 174.753 175.900 -0.132 0.000 1.000 186 Y CA -1.658 56.407 58.100 -0.058 0.000 1.051 186 Y CB 0.643 39.184 38.460 0.135 0.000 1.259 186 Y HN 0.274 nan 8.280 nan 0.000 0.468 187 W N 2.688 124.228 121.300 0.400 0.000 2.381 187 W HA 0.658 5.321 4.660 0.004 0.000 0.329 187 W C -0.715 176.104 176.519 0.500 0.000 1.157 187 W CA -0.785 56.758 57.345 0.330 0.000 1.240 187 W CB 1.145 30.717 29.460 0.187 0.000 1.199 187 W HN 0.348 nan 8.180 nan 0.000 0.579 188 I N 3.282 124.242 120.570 0.649 0.000 2.331 188 I HA 0.295 4.467 4.170 0.004 0.000 0.292 188 I C -0.492 175.836 176.117 0.351 0.000 0.998 188 I CA -0.905 60.695 61.300 0.499 0.000 1.267 188 I CB 0.626 38.871 38.000 0.408 0.000 1.386 188 I HN -0.014 nan 8.210 nan 0.000 0.476 189 V N 6.663 126.755 119.914 0.297 0.000 2.483 189 V HA 0.388 4.511 4.120 0.004 0.000 0.297 189 V C 0.074 176.322 176.094 0.257 0.000 1.027 189 V CA -0.811 61.602 62.300 0.189 0.000 0.855 189 V CB 1.832 33.642 31.823 -0.021 0.000 0.995 189 V HN 0.707 nan 8.190 nan 0.000 0.424 190 R N 3.719 124.311 120.500 0.153 0.000 2.234 190 R HA 0.346 4.689 4.340 0.004 0.000 0.324 190 R C -0.394 175.793 176.300 -0.188 0.000 1.054 190 R CA -0.203 55.847 56.100 -0.082 0.000 0.912 190 R CB 0.603 30.906 30.300 0.006 0.000 1.030 190 R HN 0.785 nan 8.270 nan 0.000 0.455 191 N N 0.751 119.281 118.700 -0.283 0.000 2.518 191 N HA 0.190 4.933 4.740 0.004 0.000 0.284 191 N C -0.773 174.515 175.510 -0.371 0.000 1.230 191 N CA -0.577 52.196 53.050 -0.461 0.000 0.941 191 N CB 1.874 39.808 38.487 -0.921 0.000 1.219 191 N HN 0.575 nan 8.380 nan 0.000 0.560 192 S N -0.250 115.203 115.700 -0.411 0.000 2.661 192 S HA 0.275 4.748 4.470 0.004 0.000 0.245 192 S C -0.588 173.986 174.600 -0.043 0.000 1.117 192 S CA -0.643 57.408 58.200 -0.248 0.000 1.091 192 S CB -0.524 62.456 63.200 -0.365 0.000 0.887 192 S HN 0.524 nan 8.310 nan 0.000 0.491 193 W N 2.313 123.454 121.300 -0.266 0.000 2.764 193 W HA 0.502 5.164 4.660 0.003 0.000 0.427 193 W C 0.327 176.808 176.519 -0.063 0.000 0.896 193 W CA -1.139 56.078 57.345 -0.214 0.000 2.307 193 W CB -1.058 28.186 29.460 -0.362 0.000 1.192 193 W HN 0.364 nan 8.180 nan 0.000 0.731 194 D N -1.296 119.186 120.400 0.136 0.000 10.186 194 D HA -0.207 4.435 4.640 0.004 0.000 0.355 194 D C 1.347 177.731 176.300 0.141 0.000 3.006 194 D CA 1.810 55.876 54.000 0.110 0.000 2.406 194 D CB -0.346 40.512 40.800 0.096 0.000 1.188 194 D HN 0.158 nan 8.370 nan 0.000 1.028 195 T N -2.773 111.846 114.554 0.109 0.000 3.072 195 T HA -0.042 4.310 4.350 0.004 0.000 0.266 195 T C 1.596 176.369 174.700 0.122 0.000 1.127 195 T CA 1.947 64.113 62.100 0.110 0.000 1.107 195 T CB -0.479 68.441 68.868 0.086 0.000 0.910 195 T HN 0.471 nan 8.240 nan 0.000 0.513 196 T N -3.032 111.605 114.554 0.138 0.000 3.088 196 T HA 0.074 4.426 4.350 0.004 0.000 0.259 196 T C 0.184 174.983 174.700 0.166 0.000 1.122 196 T CA -0.521 61.650 62.100 0.118 0.000 1.095 196 T CB -0.501 68.426 68.868 0.097 0.000 0.930 196 T HN 0.621 nan 8.240 nan 0.000 0.508 197 W N 2.444 123.779 121.300 0.057 0.000 2.351 197 W HA 0.498 5.160 4.660 0.004 0.000 0.311 197 W C 0.965 177.505 176.519 0.035 0.000 1.168 197 W CA 0.625 58.016 57.345 0.077 0.000 1.200 197 W CB 0.474 30.041 29.460 0.179 0.000 1.221 197 W HN 0.587 nan 8.180 nan 0.000 0.519 198 G N 4.357 112.661 108.800 -0.826 0.000 2.574 198 G HA2 -0.387 3.575 3.960 0.004 0.000 0.286 198 G HA3 -0.387 3.575 3.960 0.004 0.000 0.286 198 G C -0.398 174.277 174.900 -0.375 0.000 1.212 198 G CA 0.592 45.163 45.100 -0.883 0.000 0.979 198 G HN 0.685 nan 8.290 nan 0.000 0.557 199 D N 1.214 121.497 120.400 -0.194 0.000 2.483 199 D HA 0.496 5.138 4.640 0.004 0.000 0.220 199 D C 0.956 177.339 176.300 0.138 0.000 1.173 199 D CA 1.064 55.073 54.000 0.015 0.000 0.964 199 D CB -0.766 40.132 40.800 0.164 0.000 1.046 199 D HN 0.965 nan 8.370 nan 0.000 0.517 200 S N 2.247 118.007 115.700 0.099 0.000 3.521 200 S HA -0.160 4.312 4.470 0.004 0.000 0.362 200 S C 1.273 175.979 174.600 0.176 0.000 1.044 200 S CA 0.926 59.213 58.200 0.145 0.000 1.091 200 S CB -1.471 61.828 63.200 0.166 0.000 0.908 200 S HN 0.982 nan 8.310 nan 0.000 0.473 201 G N -1.701 107.192 108.800 0.154 0.000 2.201 201 G HA2 -0.259 3.703 3.960 0.004 0.000 0.212 201 G HA3 -0.259 3.703 3.960 0.004 0.000 0.212 201 G C -0.241 174.658 174.900 -0.003 0.000 0.994 201 G CA 0.000 45.156 45.100 0.092 0.000 0.644 201 G HN 0.632 nan 8.290 nan 0.000 0.508 202 Y N 0.561 120.989 120.300 0.212 0.000 2.487 202 Y HA 0.660 5.212 4.550 0.004 0.000 0.337 202 Y C 0.879 176.781 175.900 0.003 0.000 1.076 202 Y CA 0.046 58.218 58.100 0.120 0.000 1.115 202 Y CB 2.179 40.632 38.460 -0.012 0.000 1.235 202 Y HN 0.381 nan 8.280 nan 0.000 0.468 203 G N 0.355 109.254 108.800 0.165 0.000 2.680 203 G HA2 0.591 4.554 3.960 0.004 0.000 0.290 203 G HA3 0.591 4.554 3.960 0.004 0.000 0.290 203 G C -2.393 172.417 174.900 -0.149 0.000 1.355 203 G CA -0.769 44.385 45.100 0.090 0.000 0.903 203 G HN 0.407 nan 8.290 nan 0.000 0.474 204 Y N -0.257 120.319 120.300 0.461 0.000 2.332 204 Y HA 0.609 5.162 4.550 0.004 0.000 0.326 204 Y C -0.946 175.134 175.900 0.300 0.000 0.978 204 Y CA -0.936 57.388 58.100 0.373 0.000 1.205 204 Y CB 1.813 40.285 38.460 0.020 0.000 1.131 204 Y HN 0.296 nan 8.280 nan 0.000 0.462 205 F N 1.214 121.377 119.950 0.355 0.000 2.482 205 F HA 0.373 4.902 4.527 0.004 0.000 0.331 205 F C 0.318 176.292 175.800 0.289 0.000 1.115 205 F CA -1.404 56.761 58.000 0.276 0.000 0.955 205 F CB 1.813 40.996 39.000 0.304 0.000 1.136 205 F HN 0.402 nan 8.300 nan 0.000 0.452 206 Q N 2.157 122.159 119.800 0.337 0.000 2.286 206 Q HA 0.432 4.775 4.340 0.004 0.000 0.290 206 Q C -0.655 175.465 176.000 0.200 0.000 1.049 206 Q CA -0.215 55.717 55.803 0.214 0.000 0.923 206 Q CB 0.703 29.521 28.738 0.134 0.000 1.183 206 Q HN 0.794 nan 8.270 nan 0.000 0.383 207 A N 2.919 125.725 122.820 -0.023 0.000 2.305 207 A HA 0.670 4.992 4.320 0.004 0.000 0.322 207 A C 0.771 178.328 177.584 -0.045 0.000 1.187 207 A CA 0.319 52.230 52.037 -0.210 0.000 0.825 207 A CB 0.954 19.338 19.000 -1.026 0.000 1.164 207 A HN 1.102 nan 8.150 nan 0.000 0.498 208 G N 1.133 109.990 108.800 0.095 0.000 2.255 208 G HA2 -0.200 3.762 3.960 0.004 0.000 0.196 208 G HA3 -0.200 3.762 3.960 0.004 0.000 0.196 208 G C 0.418 175.363 174.900 0.075 0.000 0.998 208 G CA 0.435 45.570 45.100 0.059 0.000 0.656 208 G HN 0.869 nan 8.290 nan 0.000 0.490 209 N N 0.781 119.542 118.700 0.101 0.000 2.238 209 N HA 0.153 4.895 4.740 0.004 0.000 0.235 209 N C 0.663 176.232 175.510 0.098 0.000 1.209 209 N CA 0.361 53.462 53.050 0.085 0.000 0.879 209 N CB -0.230 38.305 38.487 0.080 0.000 1.136 209 N HN 0.282 nan 8.380 nan 0.000 0.517 210 N N 0.361 119.135 118.700 0.124 0.000 2.725 210 N HA -0.231 4.511 4.740 0.004 0.000 0.251 210 N C -0.918 174.664 175.510 0.119 0.000 1.031 210 N CA 0.230 53.345 53.050 0.109 0.000 0.720 210 N CB -1.298 37.222 38.487 0.054 0.000 0.930 210 N HN 0.386 nan 8.380 nan 0.000 0.543 211 L N 1.238 122.561 121.223 0.167 0.000 2.513 211 L HA 0.153 4.496 4.340 0.004 0.000 0.272 211 L C 1.139 178.112 176.870 0.173 0.000 1.187 211 L CA 0.810 55.755 54.840 0.175 0.000 0.895 211 L CB -0.135 42.062 42.059 0.229 0.000 1.147 211 L HN 0.503 nan 8.230 nan 0.000 0.483 212 M N 5.542 125.215 119.600 0.121 0.000 2.576 212 M HA -0.330 4.152 4.480 0.004 0.000 0.200 212 M C 0.702 177.046 176.300 0.073 0.000 0.487 212 M CA 1.048 56.396 55.300 0.081 0.000 0.553 212 M CB -1.330 31.334 32.600 0.107 0.000 2.042 212 M HN 0.899 nan 8.290 nan 0.000 0.758 213 M N -2.640 117.011 119.600 0.084 0.000 2.642 213 M HA -0.303 4.180 4.480 0.004 0.000 0.184 213 M C 0.870 177.200 176.300 0.050 0.000 0.572 213 M CA 1.456 56.806 55.300 0.083 0.000 0.537 213 M CB -1.706 30.989 32.600 0.158 0.000 1.960 213 M HN 0.678 nan 8.290 nan 0.000 0.659 214 I N 0.718 121.303 120.570 0.025 0.000 2.423 214 I HA -0.245 3.927 4.170 0.004 0.000 0.254 214 I C 1.643 177.666 176.117 -0.157 0.000 1.151 214 I CA 1.870 63.125 61.300 -0.075 0.000 1.421 214 I CB 0.105 38.043 38.000 -0.104 0.000 1.079 214 I HN 0.375 nan 8.210 nan 0.000 0.431 215 E N -0.280 119.863 120.200 -0.095 0.000 2.437 215 E HA -0.107 4.245 4.350 0.004 0.000 0.189 215 E C 1.468 177.966 176.600 -0.170 0.000 1.054 215 E CA -0.069 56.248 56.400 -0.138 0.000 0.874 215 E CB 0.314 30.007 29.700 -0.012 0.000 1.011 215 E HN 0.535 nan 8.360 nan 0.000 0.474 216 Q N -0.507 119.181 119.800 -0.188 0.000 2.324 216 Q HA 0.045 4.387 4.340 0.004 0.000 0.207 216 Q C -0.319 175.279 176.000 -0.670 0.000 0.928 216 Q CA 0.605 56.169 55.803 -0.398 0.000 0.890 216 Q CB 0.602 29.120 28.738 -0.366 0.000 1.001 216 Q HN 0.243 nan 8.270 nan 0.000 0.517 217 Y N 0.532 120.764 120.300 -0.114 0.000 2.584 217 Y HA 0.416 4.968 4.550 0.004 0.000 0.358 217 Y C -2.460 173.200 175.900 -0.400 0.000 1.028 217 Y CA -2.782 55.176 58.100 -0.237 0.000 1.148 217 Y CB 1.224 39.637 38.460 -0.080 0.000 1.126 217 Y HN 0.085 nan 8.280 nan 0.000 0.658 218 P HA 0.290 nan 4.420 nan 0.000 0.297 218 P C -1.244 175.849 177.300 -0.346 0.000 1.319 218 P CA -0.490 62.456 63.100 -0.257 0.000 0.810 218 P CB 0.802 32.379 31.700 -0.205 0.000 0.947 219 Y N 1.029 121.374 120.300 0.075 0.000 2.352 219 Y HA 0.508 5.060 4.550 0.004 0.000 0.339 219 Y C 0.248 176.215 175.900 0.112 0.000 0.992 219 Y CA -1.009 57.172 58.100 0.136 0.000 1.100 219 Y CB 1.644 40.208 38.460 0.173 0.000 1.192 219 Y HN 0.045 nan 8.280 nan 0.000 0.458 220 V N 4.672 124.754 119.914 0.280 0.000 2.448 220 V HA 0.435 4.557 4.120 0.004 0.000 0.295 220 V C -0.519 175.702 176.094 0.212 0.000 1.025 220 V CA -1.007 61.404 62.300 0.184 0.000 0.859 220 V CB 1.747 33.637 31.823 0.112 0.000 0.988 220 V HN 0.615 nan 8.190 nan 0.000 0.431 221 V N 4.303 124.312 119.914 0.158 0.000 2.465 221 V HA 0.643 4.765 4.120 0.004 0.000 0.279 221 V C -0.260 175.871 176.094 0.061 0.000 1.045 221 V CA -0.453 61.927 62.300 0.134 0.000 0.938 221 V CB 1.245 33.123 31.823 0.091 0.000 0.986 221 V HN 0.643 nan 8.190 nan 0.000 0.467 222 I N 5.531 126.122 120.570 0.035 0.000 2.378 222 I HA 0.402 4.574 4.170 0.004 0.000 0.291 222 I C 0.352 176.380 176.117 -0.148 0.000 0.992 222 I CA -0.473 60.781 61.300 -0.077 0.000 1.154 222 I CB 1.758 39.735 38.000 -0.039 0.000 1.315 222 I HN 0.522 nan 8.210 nan 0.000 0.448 223 M N 0.000 119.399 119.600 -0.335 0.000 2.572 223 M HA 0.000 4.482 4.480 0.004 0.000 0.227 223 M CA 0.000 55.094 55.300 -0.343 0.000 0.988 223 M CB 0.000 32.262 32.600 -0.564 0.000 1.302 223 M HN 0.000 nan 8.290 nan 0.000 0.411