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 3osc_1_C DATA FIRST_RESID -3 DATA SEQUENCE QSNAMKKEIA SHLLEIGAVF LQPNDPFTWS SGMKSPIYCD NRLTLSYPKV DATA SEQUENCE RQTIAAGLEE LIKEHFPTVE VIAGTATAGI AHAAWVSDRM DLPMCYVXXX DATA SEQUENCE XXXXXXXXXI EGKAEKGQKV VVVEDLISTG GSAITCVEAL REAGCEVLGI DATA SEQUENCE VSIFTYELEA GKEKLEAANV ASYSLSDYSA LTEVAAEKGI IGQAETKKLQ DATA SEQUENCE EWRKNPADEA WITA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -3 Q C 0.000 176.002 176.000 0.004 0.000 1.003 -3 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 -3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 -2 S N 2.992 118.696 115.700 0.006 0.000 2.718 -2 S HA 0.357 4.827 4.470 0.001 0.000 0.294 -2 S C -0.466 174.144 174.600 0.017 0.000 1.157 -2 S CA -0.437 57.770 58.200 0.012 0.000 1.121 -2 S CB 0.552 63.756 63.200 0.006 0.000 1.015 -2 S HN 0.756 nan 8.310 nan 0.000 0.479 -1 N N 1.270 119.984 118.700 0.023 0.000 2.672 -1 N HA -0.300 4.440 4.740 0.001 0.000 0.247 -1 N C 1.013 176.538 175.510 0.025 0.000 1.137 -1 N CA 1.321 54.386 53.050 0.026 0.000 0.825 -1 N CB -1.056 37.446 38.487 0.024 0.000 1.165 -1 N HN 0.714 nan 8.380 nan 0.000 0.578 0 A N -0.472 122.361 122.820 0.022 0.000 1.874 0 A HA 0.017 4.338 4.320 0.001 0.000 0.214 0 A C 2.155 179.757 177.584 0.030 0.000 1.189 0 A CA 1.423 53.473 52.037 0.021 0.000 0.615 0 A CB -0.125 18.885 19.000 0.016 0.000 0.830 0 A HN 0.177 nan 8.150 nan 0.000 0.443 1 M N 0.034 119.653 119.600 0.032 0.000 2.064 1 M HA -0.108 4.372 4.480 0.001 0.000 0.260 1 M C 1.955 178.288 176.300 0.055 0.000 1.073 1 M CA 1.626 56.951 55.300 0.042 0.000 1.124 1 M CB -1.294 31.326 32.600 0.033 0.000 1.326 1 M HN 0.384 nan 8.290 nan 0.000 0.410 2 K N 0.410 120.840 120.400 0.051 0.000 2.117 2 K HA -0.251 4.069 4.320 0.001 0.000 0.215 2 K C 2.009 178.649 176.600 0.066 0.000 1.053 2 K CA 1.898 58.222 56.287 0.061 0.000 0.935 2 K CB -0.314 32.214 32.500 0.047 0.000 0.719 2 K HN 0.405 nan 8.250 nan 0.000 0.460 3 K N 0.392 120.821 120.400 0.047 0.000 1.991 3 K HA -0.086 4.235 4.320 0.001 0.000 0.207 3 K C 2.146 178.766 176.600 0.033 0.000 1.045 3 K CA 0.933 57.240 56.287 0.033 0.000 0.937 3 K CB -0.040 32.471 32.500 0.018 0.000 0.720 3 K HN 0.100 nan 8.250 nan 0.000 0.438 4 E N 1.155 121.386 120.200 0.051 0.000 2.049 4 E HA -0.211 4.140 4.350 0.001 0.000 0.198 4 E C 2.105 178.834 176.600 0.216 0.000 1.007 4 E CA 1.168 57.624 56.400 0.094 0.000 0.809 4 E CB -0.282 29.498 29.700 0.134 0.000 0.749 4 E HN 0.227 nan 8.360 nan 0.000 0.450 5 I N 1.121 121.802 120.570 0.185 0.000 2.163 5 I HA -0.223 3.947 4.170 0.001 0.000 0.243 5 I C 2.498 178.685 176.117 0.116 0.000 1.085 5 I CA 1.216 62.622 61.300 0.177 0.000 1.347 5 I CB -1.613 36.438 38.000 0.084 0.000 1.044 5 I HN -0.029 nan 8.210 nan 0.000 0.408 6 A N 0.449 123.316 122.820 0.078 0.000 1.986 6 A HA -0.201 4.120 4.320 0.001 0.000 0.220 6 A C 2.572 180.127 177.584 -0.048 0.000 1.171 6 A CA 2.237 54.289 52.037 0.026 0.000 0.640 6 A CB -0.736 18.308 19.000 0.073 0.000 0.811 6 A HN 0.467 nan 8.150 nan 0.000 0.451 7 S N -0.843 114.820 115.700 -0.061 0.000 2.368 7 S HA -0.136 4.335 4.470 0.001 0.000 0.224 7 S C 1.755 176.219 174.600 -0.226 0.000 1.029 7 S CA 1.567 59.669 58.200 -0.163 0.000 0.988 7 S CB -0.510 62.551 63.200 -0.233 0.000 0.838 7 S HN 0.821 nan 8.310 nan 0.000 0.462 8 H N 1.270 120.271 119.070 -0.114 0.000 2.389 8 H HA 0.141 4.698 4.556 0.001 0.000 0.299 8 H C 1.920 177.119 175.328 -0.216 0.000 1.081 8 H CA 1.046 56.999 56.048 -0.159 0.000 1.345 8 H CB -0.261 29.417 29.762 -0.140 0.000 1.393 8 H HN 0.218 nan 8.280 nan 0.000 0.520 9 L N -0.075 121.089 121.223 -0.099 0.000 2.141 9 L HA -0.142 4.198 4.340 0.001 0.000 0.209 9 L C 1.877 178.584 176.870 -0.272 0.000 1.094 9 L CA 0.807 55.515 54.840 -0.220 0.000 0.763 9 L CB -0.271 41.610 42.059 -0.297 0.000 0.908 9 L HN 0.291 nan 8.230 nan 0.000 0.437 10 L N -0.749 120.343 121.223 -0.218 0.000 2.095 10 L HA -0.123 4.217 4.340 0.001 0.000 0.204 10 L C 2.487 179.264 176.870 -0.155 0.000 1.080 10 L CA 1.015 55.739 54.840 -0.194 0.000 0.759 10 L CB -0.431 41.551 42.059 -0.129 0.000 0.914 10 L HN 0.217 nan 8.230 nan 0.000 0.439 11 E N 0.783 120.890 120.200 -0.153 0.000 2.085 11 E HA -0.230 4.121 4.350 0.001 0.000 0.194 11 E C 1.969 178.481 176.600 -0.146 0.000 0.994 11 E CA 1.651 57.973 56.400 -0.132 0.000 0.801 11 E CB -0.180 29.428 29.700 -0.153 0.000 0.743 11 E HN 0.635 nan 8.360 nan 0.000 0.453 12 I N -2.869 117.552 120.570 -0.248 0.000 3.735 12 I HA 0.292 4.463 4.170 0.001 0.000 0.310 12 I C 1.038 177.081 176.117 -0.123 0.000 1.270 12 I CA 0.478 61.597 61.300 -0.300 0.000 1.207 12 I CB -0.135 37.423 38.000 -0.736 0.000 1.013 12 I HN 0.109 nan 8.210 nan 0.000 0.452 13 G N 1.607 110.317 108.800 -0.151 0.000 2.176 13 G HA2 -0.301 3.659 3.960 0.001 0.000 0.252 13 G HA3 -0.301 3.659 3.960 0.001 0.000 0.252 13 G C 0.852 175.452 174.900 -0.500 0.000 1.024 13 G CA 0.372 45.351 45.100 -0.202 0.000 0.755 13 G HN 0.735 nan 8.290 nan 0.000 0.507 14 A N -1.558 120.986 122.820 -0.460 0.000 2.072 14 A HA 0.630 4.951 4.320 0.001 0.000 0.216 14 A C 1.079 178.281 177.584 -0.637 0.000 1.156 14 A CA 1.665 53.445 52.037 -0.428 0.000 0.701 14 A CB 0.515 19.338 19.000 -0.296 0.000 0.816 14 A HN 1.164 nan 8.150 nan 0.000 0.458 15 V N -0.583 118.863 119.914 -0.780 0.000 2.841 15 V HA 0.608 4.728 4.120 0.001 0.000 0.310 15 V C -1.354 174.309 176.094 -0.719 0.000 1.090 15 V CA -0.676 61.214 62.300 -0.683 0.000 0.930 15 V CB 1.779 33.275 31.823 -0.545 0.000 1.014 15 V HN 0.273 nan 8.190 nan 0.000 0.425 16 F N 3.111 123.086 119.950 0.041 0.000 2.593 16 F HA 0.773 5.301 4.527 0.001 0.000 0.320 16 F C -0.322 175.625 175.800 0.246 0.000 1.060 16 F CA -1.004 57.096 58.000 0.167 0.000 0.940 16 F CB 1.874 41.051 39.000 0.295 0.000 1.268 16 F HN 0.119 nan 8.300 nan 0.000 0.475 17 L N 2.728 124.213 121.223 0.437 0.000 2.457 17 L HA 0.422 4.763 4.340 0.001 0.000 0.266 17 L C -0.905 176.076 176.870 0.185 0.000 0.979 17 L CA -0.482 54.525 54.840 0.278 0.000 0.857 17 L CB 1.587 43.719 42.059 0.122 0.000 1.213 17 L HN 0.517 nan 8.230 nan 0.000 0.418 18 Q N 3.829 123.685 119.800 0.093 0.000 2.943 18 Q HA 0.233 4.573 4.340 0.001 0.000 0.327 18 Q C -1.972 173.972 176.000 -0.092 0.000 0.937 18 Q CA -1.483 54.230 55.803 -0.150 0.000 0.914 18 Q CB 1.604 29.980 28.738 -0.602 0.000 1.339 18 Q HN 0.366 nan 8.270 nan 0.000 0.417 19 P HA -0.104 nan 4.420 nan 0.000 0.217 19 P C 0.653 178.020 177.300 0.113 0.000 1.151 19 P CA 1.052 64.243 63.100 0.151 0.000 0.828 19 P CB 0.517 32.297 31.700 0.133 0.000 0.788 20 N N -0.327 118.385 118.700 0.021 0.000 2.457 20 N HA -0.063 4.678 4.740 0.001 0.000 0.180 20 N C 0.229 175.697 175.510 -0.072 0.000 1.050 20 N CA 1.021 54.059 53.050 -0.020 0.000 0.906 20 N CB -0.324 38.151 38.487 -0.020 0.000 0.968 20 N HN 0.167 nan 8.380 nan 0.000 0.445 21 D N -0.157 120.177 120.400 -0.111 0.000 2.714 21 D HA 0.235 4.876 4.640 0.001 0.000 0.264 21 D C -2.784 173.360 176.300 -0.261 0.000 1.231 21 D CA -1.905 51.996 54.000 -0.165 0.000 0.802 21 D CB 0.790 41.494 40.800 -0.159 0.000 1.319 21 D HN -0.115 nan 8.370 nan 0.000 0.528 22 P HA 0.012 nan 4.420 nan 0.000 0.266 22 P C -0.124 177.053 177.300 -0.206 0.000 1.180 22 P CA 0.318 63.349 63.100 -0.114 0.000 0.765 22 P CB 0.326 32.027 31.700 0.002 0.000 0.806 23 F N 0.212 120.171 119.950 0.015 0.000 2.348 23 F HA 0.433 4.960 4.527 0.001 0.000 0.308 23 F C 1.185 176.950 175.800 -0.059 0.000 1.175 23 F CA 0.318 58.310 58.000 -0.014 0.000 1.080 23 F CB 0.382 39.409 39.000 0.045 0.000 1.341 23 F HN 0.059 nan 8.300 nan 0.000 0.518 24 T N 1.128 115.806 114.554 0.207 0.000 3.078 24 T HA 0.159 4.510 4.350 0.001 0.000 0.328 24 T C -0.900 173.923 174.700 0.205 0.000 0.987 24 T CA -0.655 61.505 62.100 0.099 0.000 1.049 24 T CB 0.101 69.016 68.868 0.077 0.000 1.011 24 T HN 0.238 nan 8.240 nan 0.000 0.463 25 W N 2.065 123.440 121.300 0.124 0.000 1.979 25 W HA 0.138 4.798 4.660 0.001 0.000 0.359 25 W C 1.868 178.433 176.519 0.076 0.000 1.354 25 W CA -0.698 56.704 57.345 0.096 0.000 1.359 25 W CB -0.394 29.155 29.460 0.148 0.000 1.248 25 W HN 0.700 nan 8.180 nan 0.000 0.641 26 S N -1.223 114.666 115.700 0.315 0.000 2.507 26 S HA -0.169 4.301 4.470 0.001 0.000 0.235 26 S C 1.531 176.241 174.600 0.184 0.000 0.988 26 S CA 0.965 59.277 58.200 0.187 0.000 0.944 26 S CB -0.642 62.636 63.200 0.130 0.000 0.762 26 S HN 0.431 nan 8.310 nan 0.000 0.526 27 S N 0.194 116.047 115.700 0.255 0.000 2.527 27 S HA 0.451 4.921 4.470 0.001 0.000 0.222 27 S C 1.673 176.377 174.600 0.174 0.000 0.985 27 S CA 0.507 58.833 58.200 0.211 0.000 0.921 27 S CB -0.439 62.923 63.200 0.270 0.000 0.772 27 S HN 1.353 nan 8.310 nan 0.000 0.529 28 G N 0.952 109.858 108.800 0.178 0.000 2.195 28 G HA2 -0.264 3.696 3.960 0.001 0.000 0.224 28 G HA3 -0.264 3.696 3.960 0.001 0.000 0.224 28 G C -0.050 174.907 174.900 0.094 0.000 0.990 28 G CA 0.103 45.273 45.100 0.117 0.000 0.639 28 G HN 0.626 nan 8.290 nan 0.000 0.514 29 M N 1.478 121.143 119.600 0.108 0.000 2.250 29 M HA 0.572 5.053 4.480 0.001 0.000 0.344 29 M C 0.057 176.299 176.300 -0.097 0.000 1.150 29 M CA -0.383 54.930 55.300 0.023 0.000 1.147 29 M CB 0.535 33.147 32.600 0.021 0.000 1.498 29 M HN -0.079 nan 8.290 nan 0.000 0.461 30 K N 2.676 123.068 120.400 -0.015 0.000 2.174 30 K HA 0.408 4.729 4.320 0.001 0.000 0.275 30 K C -0.951 175.656 176.600 0.012 0.000 1.015 30 K CA -0.185 56.122 56.287 0.034 0.000 0.933 30 K CB 1.503 34.094 32.500 0.152 0.000 1.025 30 K HN 0.737 nan 8.250 nan 0.000 0.463 31 S N 1.910 117.527 115.700 -0.139 0.000 2.537 31 S HA 0.449 4.920 4.470 0.001 0.000 0.270 31 S C -2.476 171.983 174.600 -0.234 0.000 1.142 31 S CA -1.121 56.748 58.200 -0.551 0.000 0.870 31 S CB 1.579 64.143 63.200 -1.061 0.000 1.112 31 S HN 0.316 nan 8.310 nan 0.000 0.466 32 P HA 0.341 nan 4.420 nan 0.000 0.261 32 P C 0.004 177.368 177.300 0.106 0.000 1.268 32 P CA 0.130 63.115 63.100 -0.191 0.000 0.833 32 P CB 0.135 31.577 31.700 -0.430 0.000 1.231 33 I N -0.740 119.878 120.570 0.080 0.000 2.769 33 I HA 0.550 4.721 4.170 0.001 0.000 0.298 33 I C -1.955 174.409 176.117 0.411 0.000 1.128 33 I CA -1.499 59.983 61.300 0.303 0.000 1.031 33 I CB 2.671 40.813 38.000 0.237 0.000 1.235 33 I HN -0.280 nan 8.210 nan 0.000 0.423 34 Y N 6.601 126.984 120.300 0.140 0.000 2.441 34 Y HA 0.558 5.109 4.550 0.001 0.000 0.334 34 Y C -1.511 174.428 175.900 0.064 0.000 1.061 34 Y CA -0.869 57.252 58.100 0.036 0.000 1.032 34 Y CB 1.547 39.737 38.460 -0.449 0.000 1.266 34 Y HN 0.750 nan 8.280 nan 0.000 0.441 35 C N 5.201 124.125 119.300 -0.627 0.000 2.498 35 C HA 0.684 5.144 4.460 0.001 0.000 0.316 35 C C -1.290 173.262 174.990 -0.730 0.000 1.209 35 C CA -0.292 58.381 59.018 -0.575 0.000 1.518 35 C CB 0.879 28.388 27.740 -0.384 0.000 2.147 35 C HN 0.914 nan 8.230 nan 0.000 0.483 36 D N 3.666 123.787 120.400 -0.465 0.000 2.429 36 D HA 0.280 4.921 4.640 0.001 0.000 0.255 36 D C 0.327 176.529 176.300 -0.164 0.000 1.257 36 D CA -0.143 53.699 54.000 -0.265 0.000 0.890 36 D CB 0.154 40.908 40.800 -0.077 0.000 1.267 36 D HN 0.563 nan 8.370 nan 0.000 0.521 37 N N 1.167 119.774 118.700 -0.154 0.000 2.609 37 N HA -0.030 4.711 4.740 0.001 0.000 0.190 37 N C 1.359 176.899 175.510 0.049 0.000 1.157 37 N CA 0.278 53.281 53.050 -0.079 0.000 0.918 37 N CB 0.072 38.498 38.487 -0.101 0.000 0.978 37 N HN 0.422 nan 8.380 nan 0.000 0.448 38 R N -0.364 120.160 120.500 0.040 0.000 2.235 38 R HA 0.081 4.422 4.340 0.001 0.000 0.213 38 R C 0.995 177.356 176.300 0.101 0.000 1.059 38 R CA 0.394 56.544 56.100 0.082 0.000 0.997 38 R CB 0.056 30.387 30.300 0.053 0.000 0.884 38 R HN 0.083 nan 8.270 nan 0.000 0.462 39 L N 0.021 121.298 121.223 0.090 0.000 2.395 39 L HA -0.065 4.276 4.340 0.001 0.000 0.218 39 L C 2.318 179.322 176.870 0.223 0.000 1.130 39 L CA 1.531 56.457 54.840 0.143 0.000 0.826 39 L CB -0.746 41.385 42.059 0.121 0.000 0.941 39 L HN 0.240 nan 8.230 nan 0.000 0.451 40 T N -3.949 110.709 114.554 0.174 0.000 2.962 40 T HA -0.107 4.243 4.350 0.001 0.000 0.270 40 T C 1.720 176.555 174.700 0.226 0.000 1.088 40 T CA 0.602 62.826 62.100 0.207 0.000 1.127 40 T CB -0.341 68.644 68.868 0.196 0.000 0.883 40 T HN 0.092 nan 8.240 nan 0.000 0.493 41 L N 1.555 122.899 121.223 0.202 0.000 2.362 41 L HA 0.169 4.510 4.340 0.001 0.000 0.219 41 L C 2.564 179.487 176.870 0.087 0.000 1.134 41 L CA 0.966 55.913 54.840 0.177 0.000 0.807 41 L CB -0.676 41.477 42.059 0.157 0.000 0.927 41 L HN 0.259 nan 8.230 nan 0.000 0.447 42 S N -2.152 113.580 115.700 0.054 0.000 2.548 42 S HA 0.135 4.605 4.470 0.001 0.000 0.215 42 S C -0.122 174.229 174.600 -0.415 0.000 0.976 42 S CA -0.011 58.083 58.200 -0.177 0.000 0.908 42 S CB -0.115 62.921 63.200 -0.274 0.000 0.781 42 S HN 0.282 nan 8.310 nan 0.000 0.519 43 Y N 0.954 121.233 120.300 -0.035 0.000 2.686 43 Y HA 0.345 4.895 4.550 0.001 0.000 0.331 43 Y C -2.140 173.689 175.900 -0.118 0.000 0.996 43 Y CA -2.432 55.633 58.100 -0.058 0.000 1.293 43 Y CB 0.853 39.288 38.460 -0.041 0.000 1.092 43 Y HN 0.032 nan 8.280 nan 0.000 0.524 44 P HA -0.282 nan 4.420 nan 0.000 0.216 44 P C 1.611 178.827 177.300 -0.141 0.000 1.154 44 P CA 1.772 64.790 63.100 -0.136 0.000 0.865 44 P CB 0.458 32.098 31.700 -0.100 0.000 0.789 45 K N -0.427 119.937 120.400 -0.061 0.000 2.062 45 K HA -0.070 4.251 4.320 0.001 0.000 0.205 45 K C 1.785 178.313 176.600 -0.120 0.000 1.051 45 K CA 1.099 57.341 56.287 -0.075 0.000 0.941 45 K CB -0.361 32.124 32.500 -0.025 0.000 0.719 45 K HN -0.087 nan 8.250 nan 0.000 0.440 46 V N 2.590 122.451 119.914 -0.089 0.000 2.548 46 V HA -0.194 3.926 4.120 0.001 0.000 0.249 46 V C 2.352 178.348 176.094 -0.164 0.000 1.055 46 V CA 1.934 64.130 62.300 -0.174 0.000 1.065 46 V CB -0.596 31.151 31.823 -0.127 0.000 0.681 46 V HN 0.443 nan 8.190 nan 0.000 0.462 47 R N 0.410 120.814 120.500 -0.160 0.000 2.115 47 R HA -0.138 4.203 4.340 0.001 0.000 0.226 47 R C 1.991 178.111 176.300 -0.299 0.000 1.100 47 R CA 1.405 57.369 56.100 -0.227 0.000 0.980 47 R CB -0.446 29.574 30.300 -0.467 0.000 0.875 47 R HN 0.493 nan 8.270 nan 0.000 0.445 48 Q N 0.757 120.369 119.800 -0.314 0.000 2.079 48 Q HA -0.053 4.287 4.340 0.001 0.000 0.200 48 Q C 1.918 177.829 176.000 -0.148 0.000 0.974 48 Q CA 2.056 57.706 55.803 -0.255 0.000 0.840 48 Q CB -0.025 28.581 28.738 -0.221 0.000 0.898 48 Q HN 0.382 nan 8.270 nan 0.000 0.430 49 T N 1.498 115.960 114.554 -0.154 0.000 2.720 49 T HA -0.145 4.206 4.350 0.001 0.000 0.268 49 T C 1.860 176.508 174.700 -0.087 0.000 1.037 49 T CA 1.079 63.099 62.100 -0.134 0.000 1.144 49 T CB -0.193 68.543 68.868 -0.221 0.000 0.864 49 T HN 0.211 nan 8.240 nan 0.000 0.444 50 I N 1.232 121.755 120.570 -0.078 0.000 2.179 50 I HA -0.168 4.003 4.170 0.001 0.000 0.242 50 I C 2.970 179.107 176.117 0.034 0.000 1.088 50 I CA 1.082 62.371 61.300 -0.019 0.000 1.357 50 I CB -0.558 37.445 38.000 0.004 0.000 1.051 50 I HN 0.196 nan 8.210 nan 0.000 0.409 51 A N 0.936 123.788 122.820 0.054 0.000 1.908 51 A HA -0.226 4.095 4.320 0.001 0.000 0.218 51 A C 2.557 180.178 177.584 0.062 0.000 1.181 51 A CA 2.100 54.201 52.037 0.106 0.000 0.627 51 A CB -0.898 18.164 19.000 0.103 0.000 0.818 51 A HN 0.449 nan 8.150 nan 0.000 0.445 52 A N -0.579 122.250 122.820 0.017 0.000 1.902 52 A HA 0.106 4.427 4.320 0.001 0.000 0.217 52 A C 2.445 180.040 177.584 0.019 0.000 1.181 52 A CA 2.023 54.066 52.037 0.011 0.000 0.623 52 A CB -1.443 17.548 19.000 -0.014 0.000 0.818 52 A HN 0.769 nan 8.150 nan 0.000 0.443 53 G N -0.166 108.643 108.800 0.014 0.000 2.421 53 G HA2 -0.175 3.785 3.960 0.001 0.000 0.216 53 G HA3 -0.175 3.785 3.960 0.001 0.000 0.216 53 G C 1.514 176.440 174.900 0.043 0.000 1.171 53 G CA 1.045 46.158 45.100 0.022 0.000 0.775 53 G HN 0.440 nan 8.290 nan 0.000 0.543 54 L N 0.211 121.467 121.223 0.056 0.000 2.201 54 L HA 0.002 4.343 4.340 0.001 0.000 0.212 54 L C 2.679 179.600 176.870 0.085 0.000 1.105 54 L CA 1.168 56.054 54.840 0.077 0.000 0.775 54 L CB -0.276 41.835 42.059 0.087 0.000 0.913 54 L HN 0.383 nan 8.230 nan 0.000 0.440 55 E N 0.509 120.752 120.200 0.072 0.000 2.107 55 E HA -0.267 4.084 4.350 0.001 0.000 0.191 55 E C 1.987 178.620 176.600 0.056 0.000 0.982 55 E CA 1.064 57.504 56.400 0.067 0.000 0.809 55 E CB 0.228 29.960 29.700 0.054 0.000 0.756 55 E HN 0.366 nan 8.360 nan 0.000 0.459 56 E N 1.111 121.336 120.200 0.042 0.000 2.012 56 E HA -0.203 4.147 4.350 0.001 0.000 0.197 56 E C 2.105 178.724 176.600 0.032 0.000 1.007 56 E CA 1.696 58.110 56.400 0.023 0.000 0.816 56 E CB -0.606 29.103 29.700 0.014 0.000 0.762 56 E HN 0.357 nan 8.360 nan 0.000 0.451 57 L N 0.240 121.506 121.223 0.071 0.000 2.129 57 L HA -0.205 4.135 4.340 0.001 0.000 0.212 57 L C 2.629 179.607 176.870 0.181 0.000 1.087 57 L CA 1.191 56.114 54.840 0.139 0.000 0.757 57 L CB -0.549 41.600 42.059 0.150 0.000 0.896 57 L HN 0.260 nan 8.230 nan 0.000 0.434 58 I N -0.167 120.504 120.570 0.169 0.000 2.133 58 I HA -0.280 3.891 4.170 0.001 0.000 0.238 58 I C 2.509 178.707 176.117 0.135 0.000 1.074 58 I CA 1.405 62.840 61.300 0.226 0.000 1.342 58 I CB -0.342 37.764 38.000 0.176 0.000 1.053 58 I HN 0.163 nan 8.210 nan 0.000 0.404 59 K N 0.586 121.023 120.400 0.061 0.000 2.218 59 K HA -0.211 4.109 4.320 0.001 0.000 0.205 59 K C 1.896 178.455 176.600 -0.067 0.000 1.046 59 K CA 1.456 57.748 56.287 0.009 0.000 0.933 59 K CB -0.124 32.375 32.500 -0.001 0.000 0.728 59 K HN 0.455 nan 8.250 nan 0.000 0.454 60 E N -0.790 119.325 120.200 -0.142 0.000 2.140 60 E HA -0.051 4.299 4.350 0.001 0.000 0.191 60 E C 1.839 178.127 176.600 -0.520 0.000 0.973 60 E CA 0.589 56.789 56.400 -0.333 0.000 0.829 60 E CB 0.202 29.636 29.700 -0.444 0.000 0.781 60 E HN 0.428 nan 8.360 nan 0.000 0.466 61 H N -1.374 117.482 119.070 -0.356 0.000 2.516 61 H HA 0.117 4.674 4.556 0.001 0.000 0.284 61 H C 0.186 175.011 175.328 -0.838 0.000 0.999 61 H CA 0.647 56.277 56.048 -0.697 0.000 1.303 61 H CB 0.594 29.727 29.762 -1.049 0.000 1.452 61 H HN 0.063 nan 8.280 nan 0.000 0.530 62 F N 1.387 121.392 119.950 0.092 0.000 2.577 62 F HA 0.282 4.809 4.527 0.001 0.000 0.342 62 F C -1.845 173.976 175.800 0.035 0.000 1.479 62 F CA -2.072 55.970 58.000 0.070 0.000 1.110 62 F CB 1.142 40.194 39.000 0.087 0.000 1.306 62 F HN -0.053 nan 8.300 nan 0.000 0.554 63 P HA -0.146 nan 4.420 nan 0.000 0.218 63 P C 1.466 178.810 177.300 0.074 0.000 1.149 63 P CA 1.530 64.669 63.100 0.064 0.000 0.817 63 P CB -0.222 31.483 31.700 0.008 0.000 0.785 64 T N -2.730 111.876 114.554 0.088 0.000 3.227 64 T HA 0.046 4.396 4.350 0.001 0.000 0.257 64 T C 0.883 175.628 174.700 0.076 0.000 1.162 64 T CA -0.330 61.814 62.100 0.072 0.000 1.051 64 T CB -1.319 67.591 68.868 0.070 0.000 0.953 64 T HN -0.066 nan 8.240 nan 0.000 0.535 65 V N 1.341 121.312 119.914 0.096 0.000 2.788 65 V HA 0.079 4.200 4.120 0.001 0.000 0.307 65 V C 0.806 176.928 176.094 0.046 0.000 1.069 65 V CA 0.617 62.960 62.300 0.073 0.000 1.173 65 V CB 0.746 32.620 31.823 0.085 0.000 0.925 65 V HN 0.583 nan 8.190 nan 0.000 0.492 66 E N 3.581 123.799 120.200 0.030 0.000 2.414 66 E HA 0.277 4.628 4.350 0.001 0.000 0.208 66 E C -0.689 175.921 176.600 0.016 0.000 0.820 66 E CA 0.096 56.509 56.400 0.022 0.000 1.143 66 E CB 1.384 31.093 29.700 0.016 0.000 1.150 66 E HN 0.543 nan 8.360 nan 0.000 0.540 67 V N 2.257 122.177 119.914 0.010 0.000 2.841 67 V HA 0.287 4.408 4.120 0.001 0.000 0.310 67 V C -0.841 175.255 176.094 0.004 0.000 1.090 67 V CA -0.904 61.400 62.300 0.006 0.000 0.930 67 V CB 2.460 34.282 31.823 -0.002 0.000 1.014 67 V HN 0.096 nan 8.190 nan 0.000 0.425 68 I N 2.962 123.539 120.570 0.011 0.000 2.385 68 I HA 0.722 4.893 4.170 0.001 0.000 0.294 68 I C 0.423 176.549 176.117 0.014 0.000 0.988 68 I CA -0.292 61.016 61.300 0.013 0.000 1.265 68 I CB 1.548 39.564 38.000 0.027 0.000 1.388 68 I HN 0.771 nan 8.210 nan 0.000 0.480 69 A N 4.606 127.431 122.820 0.009 0.000 2.331 69 A HA 0.815 5.136 4.320 0.001 0.000 0.320 69 A C 0.062 177.667 177.584 0.035 0.000 1.138 69 A CA -0.472 51.578 52.037 0.021 0.000 0.790 69 A CB 1.351 20.349 19.000 -0.004 0.000 1.206 69 A HN 0.836 nan 8.150 nan 0.000 0.470 70 G N 0.696 109.541 108.800 0.075 0.000 2.400 70 G HA2 0.582 4.542 3.960 0.001 0.000 0.333 70 G HA3 0.582 4.542 3.960 0.001 0.000 0.333 70 G C -0.343 174.606 174.900 0.081 0.000 1.143 70 G CA -0.284 44.852 45.100 0.060 0.000 0.914 70 G HN 0.678 nan 8.290 nan 0.000 0.480 71 T N 0.438 115.016 114.554 0.041 0.000 2.952 71 T HA 0.636 4.986 4.350 0.001 0.000 0.286 71 T C 1.299 176.014 174.700 0.024 0.000 1.024 71 T CA 0.784 62.908 62.100 0.041 0.000 1.029 71 T CB 1.492 70.370 68.868 0.017 0.000 1.094 71 T HN 1.741 nan 8.240 nan 0.000 0.515 72 A N 1.482 124.322 122.820 0.032 0.000 5.273 72 A HA -0.299 4.022 4.320 0.001 0.000 0.350 72 A C 1.652 179.226 177.584 -0.017 0.000 1.652 72 A CA 3.302 55.349 52.037 0.016 0.000 0.709 72 A CB -2.180 16.821 19.000 0.002 0.000 1.486 72 A HN 1.586 nan 8.150 nan 0.000 0.411 73 T N -4.407 110.122 114.554 -0.042 0.000 3.046 73 T HA 0.652 5.003 4.350 0.001 0.000 0.270 73 T C 1.540 176.190 174.700 -0.083 0.000 0.920 73 T CA 1.204 63.249 62.100 -0.092 0.000 0.874 73 T CB -0.105 68.719 68.868 -0.072 0.000 1.214 73 T HN 1.911 nan 8.240 nan 0.000 0.536 74 A N 1.794 124.594 122.820 -0.032 0.000 1.878 74 A HA 0.533 4.853 4.320 0.001 0.000 0.213 74 A C 2.452 180.075 177.584 0.066 0.000 1.192 74 A CA 1.209 53.255 52.037 0.015 0.000 0.619 74 A CB -1.339 17.681 19.000 0.032 0.000 0.837 74 A HN 0.559 nan 8.150 nan 0.000 0.446 75 G N -0.150 108.678 108.800 0.046 0.000 2.534 75 G HA2 -0.060 3.900 3.960 0.001 0.000 0.217 75 G HA3 -0.060 3.900 3.960 0.001 0.000 0.217 75 G C 1.384 176.280 174.900 -0.006 0.000 1.128 75 G CA 0.834 45.980 45.100 0.076 0.000 0.784 75 G HN 0.463 nan 8.290 nan 0.000 0.542 76 I N 1.174 121.676 120.570 -0.114 0.000 2.208 76 I HA -0.223 3.948 4.170 0.001 0.000 0.245 76 I C 3.226 179.155 176.117 -0.313 0.000 1.097 76 I CA 1.038 62.199 61.300 -0.232 0.000 1.363 76 I CB -0.184 37.582 38.000 -0.390 0.000 1.051 76 I HN 0.255 nan 8.210 nan 0.000 0.413 77 A N 0.409 122.994 122.820 -0.391 0.000 1.873 77 A HA -0.231 4.090 4.320 0.001 0.000 0.215 77 A C 2.046 179.091 177.584 -0.900 0.000 1.186 77 A CA 1.705 53.274 52.037 -0.781 0.000 0.616 77 A CB -1.055 17.471 19.000 -0.790 0.000 0.823 77 A HN 0.445 nan 8.150 nan 0.000 0.442 78 H N -0.441 118.499 119.070 -0.218 0.000 2.423 78 H HA 0.155 4.712 4.556 0.001 0.000 0.297 78 H C 2.302 177.648 175.328 0.029 0.000 1.075 78 H CA 1.181 57.292 56.048 0.104 0.000 1.342 78 H CB -0.069 29.792 29.762 0.166 0.000 1.395 78 H HN 0.525 nan 8.280 nan 0.000 0.530 79 A N 0.818 123.656 122.820 0.030 0.000 2.015 79 A HA -0.027 4.294 4.320 0.001 0.000 0.219 79 A C 2.448 180.006 177.584 -0.044 0.000 1.163 79 A CA 1.229 53.273 52.037 0.013 0.000 0.646 79 A CB -0.763 18.234 19.000 -0.005 0.000 0.806 79 A HN 0.466 nan 8.150 nan 0.000 0.448 80 A N -0.876 121.825 122.820 -0.199 0.000 1.872 80 A HA -0.091 4.229 4.320 0.001 0.000 0.214 80 A C 2.036 179.543 177.584 -0.128 0.000 1.187 80 A CA 1.240 53.126 52.037 -0.251 0.000 0.614 80 A CB -0.749 17.955 19.000 -0.495 0.000 0.826 80 A HN 0.736 nan 8.150 nan 0.000 0.442 81 W N -0.047 121.246 121.300 -0.012 0.000 2.388 81 W HA -0.050 4.610 4.660 0.001 0.000 0.294 81 W C 2.186 178.716 176.519 0.018 0.000 1.212 81 W CA 1.060 58.404 57.345 -0.002 0.000 1.271 81 W CB -1.129 28.326 29.460 -0.007 0.000 1.126 81 W HN 0.186 nan 8.180 nan 0.000 0.535 82 V N 1.249 121.308 119.914 0.241 0.000 2.270 82 V HA -0.291 3.829 4.120 0.001 0.000 0.245 82 V C 2.595 178.752 176.094 0.106 0.000 1.043 82 V CA 2.506 64.901 62.300 0.160 0.000 1.014 82 V CB -1.352 30.554 31.823 0.139 0.000 0.645 82 V HN 0.209 nan 8.190 nan 0.000 0.447 83 S N 0.245 115.991 115.700 0.077 0.000 2.400 83 S HA -0.291 4.180 4.470 0.001 0.000 0.232 83 S C 1.752 176.384 174.600 0.053 0.000 1.025 83 S CA 1.847 60.077 58.200 0.051 0.000 0.993 83 S CB -0.548 62.668 63.200 0.027 0.000 0.808 83 S HN 0.639 nan 8.310 nan 0.000 0.478 84 D N 1.555 121.997 120.400 0.070 0.000 2.123 84 D HA -0.017 4.624 4.640 0.001 0.000 0.200 84 D C 2.217 178.558 176.300 0.070 0.000 0.976 84 D CA 0.969 55.012 54.000 0.071 0.000 0.831 84 D CB -0.204 40.657 40.800 0.102 0.000 0.974 84 D HN 0.450 nan 8.370 nan 0.000 0.469 85 R N -0.744 119.805 120.500 0.083 0.000 2.148 85 R HA 0.098 4.439 4.340 0.001 0.000 0.223 85 R C 1.951 178.281 176.300 0.050 0.000 1.088 85 R CA 0.850 56.989 56.100 0.064 0.000 0.985 85 R CB -0.028 30.314 30.300 0.069 0.000 0.880 85 R HN 0.311 nan 8.270 nan 0.000 0.451 86 M N 0.331 119.963 119.600 0.052 0.000 2.371 86 M HA 0.084 4.564 4.480 0.001 0.000 0.246 86 M C -0.706 175.616 176.300 0.036 0.000 1.103 86 M CA 0.052 55.377 55.300 0.043 0.000 1.010 86 M CB 0.495 33.124 32.600 0.048 0.000 1.457 86 M HN -0.083 nan 8.290 nan 0.000 0.486 87 D N 2.124 122.545 120.400 0.036 0.000 2.697 87 D HA -0.147 4.494 4.640 0.001 0.000 0.238 87 D C -0.984 175.331 176.300 0.025 0.000 1.152 87 D CA 0.861 54.878 54.000 0.028 0.000 0.666 87 D CB -1.494 39.321 40.800 0.024 0.000 1.037 87 D HN 0.335 nan 8.370 nan 0.000 0.423 88 L N -0.820 120.419 121.223 0.027 0.000 2.341 88 L HA 0.612 4.952 4.340 0.001 0.000 0.267 88 L C -1.922 174.960 176.870 0.019 0.000 1.009 88 L CA -2.191 52.663 54.840 0.023 0.000 0.819 88 L CB 1.638 43.714 42.059 0.027 0.000 1.323 88 L HN -0.254 nan 8.230 nan 0.000 0.425 89 P HA 0.202 nan 4.420 nan 0.000 0.269 89 P C -1.013 176.295 177.300 0.013 0.000 1.215 89 P CA -0.172 62.934 63.100 0.011 0.000 0.780 89 P CB 0.652 32.355 31.700 0.006 0.000 0.898 90 M N 2.480 122.089 119.600 0.015 0.000 2.572 90 M HA 0.622 5.103 4.480 0.001 0.000 0.299 90 M C -1.340 174.981 176.300 0.035 0.000 1.205 90 M CA -0.547 54.768 55.300 0.025 0.000 0.876 90 M CB 1.569 34.183 32.600 0.024 0.000 1.728 90 M HN 0.670 nan 8.290 nan 0.000 0.458 91 C N 1.076 120.407 119.300 0.052 0.000 3.336 91 C HA 0.958 5.419 4.460 0.001 0.000 0.339 91 C C -1.492 173.577 174.990 0.132 0.000 1.468 91 C CA -0.753 58.285 59.018 0.034 0.000 1.287 91 C CB 1.348 29.059 27.740 -0.049 0.000 1.682 91 C HN 1.107 nan 8.230 nan 0.000 0.451 92 Y N -1.824 118.456 120.300 -0.035 0.000 2.689 92 Y HA 0.890 5.441 4.550 0.001 0.000 0.333 92 Y C -1.226 174.657 175.900 -0.030 0.000 1.208 92 Y CA -1.109 56.970 58.100 -0.035 0.000 1.055 92 Y CB 0.532 38.967 38.460 -0.041 0.000 1.304 92 Y HN 0.766 nan 8.280 nan 0.000 0.455 107 E N 5.089 124.995 120.200 -0.490 0.000 2.081 107 E HA 0.717 5.067 4.350 0.001 0.000 0.276 107 E C 0.355 176.697 176.600 -0.431 0.000 0.950 107 E CA -0.083 55.974 56.400 -0.572 0.000 0.776 107 E CB 2.023 31.065 29.700 -1.098 0.000 1.094 107 E HN 0.863 nan 8.360 nan 0.000 0.402 108 G N 2.715 111.386 108.800 -0.215 0.000 2.459 108 G HA2 -0.145 3.815 3.960 0.001 0.000 0.685 108 G HA3 -0.145 3.815 3.960 0.001 0.000 0.685 108 G C -0.795 174.053 174.900 -0.086 0.000 1.303 108 G CA -1.166 43.864 45.100 -0.116 0.000 0.907 108 G HN 0.349 nan 8.290 nan 0.000 0.632 109 K N -0.198 120.170 120.400 -0.052 0.000 2.485 109 K HA 0.439 4.759 4.320 0.001 0.000 0.277 109 K C 0.587 177.163 176.600 -0.041 0.000 0.990 109 K CA 1.044 57.307 56.287 -0.041 0.000 0.994 109 K CB 0.781 33.266 32.500 -0.025 0.000 0.906 109 K HN 1.746 nan 8.250 nan 0.000 0.488 110 A N 3.259 126.056 122.820 -0.038 0.000 3.192 110 A HA 0.088 4.409 4.320 0.001 0.000 0.225 110 A C -0.400 177.167 177.584 -0.029 0.000 1.208 110 A CA -0.642 51.374 52.037 -0.035 0.000 1.176 110 A CB -0.043 18.930 19.000 -0.046 0.000 1.318 110 A HN 0.760 nan 8.150 nan 0.000 0.804 111 E N 0.769 120.955 120.200 -0.023 0.000 2.816 111 E HA 0.117 4.467 4.350 0.001 0.000 0.260 111 E C 0.285 176.876 176.600 -0.015 0.000 1.414 111 E CA -0.515 55.874 56.400 -0.019 0.000 1.074 111 E CB 0.556 30.247 29.700 -0.015 0.000 1.123 111 E HN 0.455 nan 8.360 nan 0.000 0.664 112 K N 0.533 120.926 120.400 -0.012 0.000 2.447 112 K HA 0.064 4.384 4.320 0.001 0.000 0.281 112 K C -0.217 176.379 176.600 -0.007 0.000 1.031 112 K CA 0.676 56.957 56.287 -0.010 0.000 1.019 112 K CB -0.176 32.320 32.500 -0.008 0.000 0.918 112 K HN 0.668 nan 8.250 nan 0.000 0.476 113 G N 4.155 112.951 108.800 -0.006 0.000 2.434 113 G HA2 -0.256 3.704 3.960 0.001 0.000 0.224 113 G HA3 -0.256 3.704 3.960 0.001 0.000 0.224 113 G C -0.904 173.995 174.900 -0.002 0.000 0.807 113 G CA -0.052 45.046 45.100 -0.003 0.000 1.113 113 G HN 0.660 nan 8.290 nan 0.000 0.327 114 Q N 0.681 120.479 119.800 -0.004 0.000 2.263 114 Q HA 0.254 4.595 4.340 0.001 0.000 0.262 114 Q C -0.254 175.744 176.000 -0.003 0.000 0.984 114 Q CA -0.912 54.889 55.803 -0.003 0.000 0.813 114 Q CB 2.143 30.877 28.738 -0.007 0.000 1.299 114 Q HN 0.531 nan 8.270 nan 0.000 0.428 115 K N 2.095 122.499 120.400 0.006 0.000 2.351 115 K HA 0.230 4.551 4.320 0.001 0.000 0.287 115 K C -0.483 176.113 176.600 -0.006 0.000 1.068 115 K CA 0.061 56.353 56.287 0.008 0.000 0.998 115 K CB 0.365 32.883 32.500 0.031 0.000 0.968 115 K HN 0.220 nan 8.250 nan 0.000 0.464 116 V N 3.209 123.104 119.914 -0.031 0.000 2.815 116 V HA 0.422 4.542 4.120 0.001 0.000 0.314 116 V C -0.205 175.825 176.094 -0.106 0.000 1.064 116 V CA -0.987 61.284 62.300 -0.049 0.000 0.952 116 V CB 2.189 33.985 31.823 -0.045 0.000 1.020 116 V HN 0.354 nan 8.190 nan 0.000 0.439 117 V N 3.088 122.941 119.914 -0.102 0.000 2.577 117 V HA 0.430 4.550 4.120 0.001 0.000 0.303 117 V C -0.420 175.613 176.094 -0.102 0.000 1.042 117 V CA -0.648 61.552 62.300 -0.168 0.000 0.872 117 V CB 2.119 33.862 31.823 -0.135 0.000 0.998 117 V HN 0.598 nan 8.190 nan 0.000 0.423 118 V N 5.475 125.317 119.914 -0.120 0.000 2.432 118 V HA 0.366 4.487 4.120 0.001 0.000 0.275 118 V C -0.011 176.061 176.094 -0.036 0.000 1.043 118 V CA -0.416 61.846 62.300 -0.063 0.000 0.925 118 V CB 1.656 33.440 31.823 -0.065 0.000 0.985 118 V HN 0.607 nan 8.190 nan 0.000 0.466 119 V N 5.372 125.284 119.914 -0.004 0.000 2.347 119 V HA 0.468 4.589 4.120 0.001 0.000 0.280 119 V C 0.089 176.189 176.094 0.010 0.000 1.021 119 V CA -0.485 61.824 62.300 0.016 0.000 0.847 119 V CB 1.290 33.141 31.823 0.046 0.000 0.990 119 V HN 0.830 nan 8.190 nan 0.000 0.444 120 E N 2.821 123.017 120.200 -0.007 0.000 2.264 120 E HA 0.357 4.707 4.350 0.001 0.000 0.260 120 E C -0.061 176.508 176.600 -0.051 0.000 0.961 120 E CA -0.457 55.930 56.400 -0.021 0.000 0.834 120 E CB 2.208 31.890 29.700 -0.030 0.000 1.230 120 E HN 0.784 nan 8.360 nan 0.000 0.412 121 D N -0.117 120.246 120.400 -0.062 0.000 2.394 121 D HA 0.075 4.716 4.640 0.001 0.000 0.226 121 D C 0.462 176.710 176.300 -0.087 0.000 0.990 121 D CA 0.119 54.053 54.000 -0.110 0.000 0.902 121 D CB 0.538 41.285 40.800 -0.088 0.000 1.038 121 D HN 0.117 nan 8.370 nan 0.000 0.499 122 L N 0.534 121.709 121.223 -0.080 0.000 2.493 122 L HA 0.422 4.763 4.340 0.001 0.000 0.265 122 L C -1.972 174.846 176.870 -0.087 0.000 0.954 122 L CA -0.868 53.914 54.840 -0.098 0.000 0.844 122 L CB 2.334 44.306 42.059 -0.145 0.000 1.302 122 L HN -0.141 nan 8.230 nan 0.000 0.405 123 I N 4.256 124.765 120.570 -0.101 0.000 2.328 123 I HA 0.401 4.572 4.170 0.001 0.000 0.287 123 I C 0.801 176.924 176.117 0.010 0.000 1.012 123 I CA 0.032 61.300 61.300 -0.055 0.000 1.195 123 I CB 1.007 38.967 38.000 -0.067 0.000 1.350 123 I HN 0.891 nan 8.210 nan 0.000 0.464 124 S N 4.069 119.816 115.700 0.078 0.000 3.036 124 S HA 0.020 4.491 4.470 0.001 0.000 0.194 124 S C 1.469 176.154 174.600 0.141 0.000 0.797 124 S CA 0.753 59.087 58.200 0.224 0.000 0.822 124 S CB 0.029 63.331 63.200 0.169 0.000 0.810 124 S HN 0.585 nan 8.310 nan 0.000 0.629 125 T N -2.735 111.871 114.554 0.088 0.000 3.040 125 T HA 0.544 4.895 4.350 0.001 0.000 0.252 125 T C 1.654 176.371 174.700 0.027 0.000 1.064 125 T CA 1.104 63.241 62.100 0.062 0.000 1.110 125 T CB 0.116 69.025 68.868 0.068 0.000 0.921 125 T HN 1.428 nan 8.240 nan 0.000 0.480 126 G N 0.278 109.088 108.800 0.017 0.000 2.316 126 G HA2 -0.134 3.826 3.960 0.001 0.000 0.203 126 G HA3 -0.134 3.826 3.960 0.001 0.000 0.203 126 G C 1.341 176.239 174.900 -0.002 0.000 0.999 126 G CA 0.207 45.306 45.100 -0.002 0.000 0.649 126 G HN 0.851 nan 8.290 nan 0.000 0.489 127 G N 1.307 110.111 108.800 0.007 0.000 2.732 127 G HA2 -0.282 3.679 3.960 0.001 0.000 0.222 127 G HA3 -0.282 3.679 3.960 0.001 0.000 0.222 127 G C 2.016 176.917 174.900 0.001 0.000 1.203 127 G CA 2.563 47.667 45.100 0.007 0.000 0.780 127 G HN 1.165 nan 8.290 nan 0.000 0.621 128 S N 1.169 116.868 115.700 -0.001 0.000 2.365 128 S HA -0.106 4.365 4.470 0.001 0.000 0.221 128 S C 2.838 177.433 174.600 -0.008 0.000 1.037 128 S CA 1.917 60.115 58.200 -0.003 0.000 1.060 128 S CB -0.858 62.337 63.200 -0.007 0.000 0.974 128 S HN 0.806 nan 8.310 nan 0.000 0.427 129 A N 2.282 125.093 122.820 -0.015 0.000 1.869 129 A HA -0.169 4.151 4.320 0.001 0.000 0.218 129 A C 2.074 179.644 177.584 -0.023 0.000 1.203 129 A CA 1.800 53.823 52.037 -0.023 0.000 0.638 129 A CB -1.001 17.979 19.000 -0.032 0.000 0.831 129 A HN 0.398 nan 8.150 nan 0.000 0.450 130 I N -0.103 120.455 120.570 -0.019 0.000 2.069 130 I HA -0.245 3.925 4.170 0.001 0.000 0.237 130 I C 2.625 178.734 176.117 -0.014 0.000 1.053 130 I CA 2.373 63.662 61.300 -0.017 0.000 1.311 130 I CB -2.124 35.869 38.000 -0.012 0.000 1.030 130 I HN 0.310 nan 8.210 nan 0.000 0.398 131 T N 0.389 114.938 114.554 -0.008 0.000 2.685 131 T HA -0.282 4.069 4.350 0.001 0.000 0.268 131 T C 2.084 176.780 174.700 -0.008 0.000 1.034 131 T CA 1.853 63.949 62.100 -0.005 0.000 1.149 131 T CB -0.705 68.163 68.868 0.000 0.000 0.860 131 T HN 0.506 nan 8.240 nan 0.000 0.449 132 C N 0.950 120.245 119.300 -0.008 0.000 2.457 132 C HA 0.023 4.484 4.460 0.001 0.000 0.278 132 C C 2.756 177.735 174.990 -0.019 0.000 1.309 132 C CA 0.355 59.368 59.018 -0.009 0.000 1.735 132 C CB -1.199 26.539 27.740 -0.004 0.000 1.992 132 C HN 0.402 nan 8.230 nan 0.000 0.493 133 V N 0.982 120.881 119.914 -0.025 0.000 2.453 133 V HA -0.158 3.963 4.120 0.001 0.000 0.247 133 V C 2.379 178.457 176.094 -0.026 0.000 1.048 133 V CA 2.168 64.450 62.300 -0.032 0.000 1.049 133 V CB -0.787 31.014 31.823 -0.037 0.000 0.672 133 V HN 0.597 nan 8.190 nan 0.000 0.457 134 E N 0.789 120.977 120.200 -0.020 0.000 2.038 134 E HA -0.246 4.105 4.350 0.001 0.000 0.195 134 E C 2.390 178.979 176.600 -0.019 0.000 1.000 134 E CA 1.476 57.865 56.400 -0.017 0.000 0.803 134 E CB -0.424 29.269 29.700 -0.013 0.000 0.750 134 E HN 0.582 nan 8.360 nan 0.000 0.448 135 A N 1.441 124.250 122.820 -0.019 0.000 1.892 135 A HA -0.214 4.107 4.320 0.001 0.000 0.218 135 A C 2.262 179.829 177.584 -0.028 0.000 1.188 135 A CA 1.381 53.404 52.037 -0.023 0.000 0.631 135 A CB -0.844 18.140 19.000 -0.025 0.000 0.822 135 A HN 0.145 nan 8.150 nan 0.000 0.447 136 L N -1.280 119.925 121.223 -0.030 0.000 2.012 136 L HA -0.237 4.104 4.340 0.001 0.000 0.210 136 L C 2.925 179.778 176.870 -0.027 0.000 1.073 136 L CA 1.830 56.651 54.840 -0.032 0.000 0.748 136 L CB -0.525 41.512 42.059 -0.035 0.000 0.891 136 L HN 0.375 nan 8.230 nan 0.000 0.431 137 R N -0.017 120.469 120.500 -0.024 0.000 2.075 137 R HA -0.148 4.192 4.340 0.001 0.000 0.232 137 R C 2.154 178.444 176.300 -0.017 0.000 1.126 137 R CA 1.303 57.391 56.100 -0.019 0.000 0.963 137 R CB -0.271 30.018 30.300 -0.017 0.000 0.858 137 R HN 0.457 nan 8.270 nan 0.000 0.435 138 E N 0.501 120.690 120.200 -0.018 0.000 2.153 138 E HA -0.147 4.204 4.350 0.001 0.000 0.194 138 E C 1.712 178.301 176.600 -0.019 0.000 0.988 138 E CA 1.080 57.471 56.400 -0.017 0.000 0.811 138 E CB -0.023 29.667 29.700 -0.017 0.000 0.746 138 E HN 0.352 nan 8.360 nan 0.000 0.466 139 A N 0.333 123.139 122.820 -0.023 0.000 2.208 139 A HA 0.227 4.548 4.320 0.001 0.000 0.209 139 A C 1.602 179.173 177.584 -0.021 0.000 1.161 139 A CA 0.797 52.819 52.037 -0.025 0.000 0.782 139 A CB -0.152 18.829 19.000 -0.033 0.000 0.816 139 A HN 0.312 nan 8.150 nan 0.000 0.477 140 G N -1.914 106.875 108.800 -0.018 0.000 2.164 140 G HA2 -0.189 3.772 3.960 0.001 0.000 0.212 140 G HA3 -0.189 3.772 3.960 0.001 0.000 0.212 140 G C -0.078 174.813 174.900 -0.015 0.000 1.031 140 G CA -0.136 44.956 45.100 -0.015 0.000 0.730 140 G HN 0.612 nan 8.290 nan 0.000 0.501 141 C N -0.064 119.225 119.300 -0.018 0.000 2.435 141 C HA 0.692 5.153 4.460 0.001 0.000 0.333 141 C C 0.619 175.599 174.990 -0.017 0.000 1.202 141 C CA -0.746 58.261 59.018 -0.018 0.000 1.830 141 C CB 1.755 29.480 27.740 -0.025 0.000 2.326 141 C HN 0.580 nan 8.230 nan 0.000 0.507 142 E N 1.552 121.744 120.200 -0.014 0.000 1.993 142 E HA 0.341 4.691 4.350 0.001 0.000 0.271 142 E C -0.983 175.603 176.600 -0.023 0.000 1.008 142 E CA -0.171 56.223 56.400 -0.010 0.000 0.814 142 E CB 0.611 30.313 29.700 0.002 0.000 1.098 142 E HN 0.559 nan 8.360 nan 0.000 0.407 143 V N 7.251 127.143 119.914 -0.037 0.000 2.397 143 V HA -0.033 4.088 4.120 0.001 0.000 0.262 143 V C 1.557 177.598 176.094 -0.089 0.000 1.047 143 V CA 0.209 62.466 62.300 -0.071 0.000 1.003 143 V CB 0.408 32.188 31.823 -0.072 0.000 1.037 143 V HN 0.851 nan 8.190 nan 0.000 0.480 144 L N 4.214 125.355 121.223 -0.137 0.000 1.994 144 L HA 0.154 4.494 4.340 0.001 0.000 0.208 144 L C 1.300 177.963 176.870 -0.346 0.000 1.071 144 L CA 1.792 56.547 54.840 -0.141 0.000 0.745 144 L CB -0.356 41.621 42.059 -0.136 0.000 0.892 144 L HN 0.828 nan 8.230 nan 0.000 0.431 145 G N -1.503 106.852 108.800 -0.743 0.000 2.428 145 G HA2 0.472 4.432 3.960 0.001 0.000 0.305 145 G HA3 0.472 4.432 3.960 0.001 0.000 0.305 145 G C -1.730 172.861 174.900 -0.516 0.000 1.260 145 G CA -0.689 44.003 45.100 -0.679 0.000 0.853 145 G HN -0.078 nan 8.290 nan 0.000 0.480 146 I N 0.101 120.514 120.570 -0.261 0.000 2.785 146 I HA 0.666 4.837 4.170 0.001 0.000 0.302 146 I C -0.373 175.758 176.117 0.023 0.000 1.069 146 I CA -1.355 59.874 61.300 -0.118 0.000 1.045 146 I CB 2.320 40.274 38.000 -0.077 0.000 1.236 146 I HN 0.569 nan 8.210 nan 0.000 0.429 147 V N 1.194 121.128 119.914 0.033 0.000 2.760 147 V HA 0.885 5.005 4.120 0.001 0.000 0.309 147 V C -0.469 175.646 176.094 0.035 0.000 1.077 147 V CA -0.415 61.941 62.300 0.094 0.000 0.910 147 V CB 1.484 33.390 31.823 0.138 0.000 1.008 147 V HN 0.865 nan 8.190 nan 0.000 0.424 148 S N 3.094 118.808 115.700 0.024 0.000 2.627 148 S HA 0.675 5.145 4.470 0.001 0.000 0.283 148 S C 0.433 175.023 174.600 -0.016 0.000 1.127 148 S CA -0.812 57.379 58.200 -0.015 0.000 0.863 148 S CB 1.879 65.056 63.200 -0.039 0.000 1.121 148 S HN 0.701 nan 8.310 nan 0.000 0.479 149 I N -0.306 120.236 120.570 -0.047 0.000 2.353 149 I HA 0.207 4.377 4.170 0.001 0.000 0.248 149 I C 0.322 176.493 176.117 0.089 0.000 1.119 149 I CA 1.235 62.517 61.300 -0.031 0.000 1.417 149 I CB -0.017 37.904 38.000 -0.132 0.000 1.078 149 I HN 0.571 nan 8.210 nan 0.000 0.421 150 F N -0.879 118.984 119.950 -0.144 0.000 2.686 150 F HA 0.510 5.037 4.527 0.001 0.000 0.311 150 F C -0.559 175.126 175.800 -0.192 0.000 1.128 150 F CA -0.552 57.353 58.000 -0.157 0.000 0.946 150 F CB 2.030 40.907 39.000 -0.204 0.000 1.336 150 F HN -0.398 nan 8.300 nan 0.000 0.457 151 T N 1.930 116.005 114.554 -0.797 0.000 2.932 151 T HA 0.343 4.693 4.350 0.001 0.000 0.318 151 T C -0.728 173.631 174.700 -0.569 0.000 1.265 151 T CA -0.206 61.588 62.100 -0.511 0.000 1.036 151 T CB 0.813 69.511 68.868 -0.283 0.000 1.209 151 T HN 0.481 nan 8.240 nan 0.000 0.484 152 Y N 1.524 121.794 120.300 -0.051 0.000 2.490 152 Y HA 0.322 4.873 4.550 0.001 0.000 0.281 152 Y C 1.559 177.414 175.900 -0.075 0.000 1.174 152 Y CA 0.137 58.291 58.100 0.091 0.000 1.295 152 Y CB -0.186 38.441 38.460 0.277 0.000 1.062 152 Y HN 0.832 nan 8.280 nan 0.000 0.522 153 E N -0.254 119.949 120.200 0.005 0.000 2.791 153 E HA -0.239 4.112 4.350 0.001 0.000 0.271 153 E C -0.644 175.898 176.600 -0.097 0.000 1.044 153 E CA 0.104 56.471 56.400 -0.055 0.000 0.814 153 E CB -1.932 27.743 29.700 -0.042 0.000 1.400 153 E HN 0.408 nan 8.360 nan 0.000 0.423 154 L N 0.913 122.090 121.223 -0.076 0.000 2.410 154 L HA 0.027 4.367 4.340 0.001 0.000 0.273 154 L C 1.935 178.734 176.870 -0.118 0.000 1.144 154 L CA 0.062 54.810 54.840 -0.153 0.000 0.863 154 L CB 0.510 42.502 42.059 -0.112 0.000 1.140 154 L HN 0.080 nan 8.230 nan 0.000 0.463 155 E N 3.610 123.724 120.200 -0.144 0.000 2.049 155 E HA -0.265 4.086 4.350 0.001 0.000 0.198 155 E C 1.977 178.530 176.600 -0.079 0.000 1.007 155 E CA 2.122 58.460 56.400 -0.104 0.000 0.809 155 E CB 0.012 29.646 29.700 -0.110 0.000 0.749 155 E HN 0.734 nan 8.360 nan 0.000 0.450 156 A N 0.027 122.798 122.820 -0.082 0.000 1.997 156 A HA -0.146 4.175 4.320 0.001 0.000 0.221 156 A C 2.421 179.984 177.584 -0.034 0.000 1.172 156 A CA 2.101 54.107 52.037 -0.051 0.000 0.645 156 A CB -1.347 17.627 19.000 -0.044 0.000 0.813 156 A HN 0.449 nan 8.150 nan 0.000 0.454 157 G N -0.601 108.178 108.800 -0.035 0.000 2.395 157 G HA2 -0.144 3.816 3.960 0.001 0.000 0.214 157 G HA3 -0.144 3.816 3.960 0.001 0.000 0.214 157 G C 1.636 176.512 174.900 -0.040 0.000 1.177 157 G CA 0.862 45.947 45.100 -0.024 0.000 0.794 157 G HN 0.571 nan 8.290 nan 0.000 0.532 158 K N 0.603 120.971 120.400 -0.054 0.000 2.044 158 K HA -0.122 4.199 4.320 0.001 0.000 0.210 158 K C 2.410 178.979 176.600 -0.052 0.000 1.049 158 K CA 1.577 57.827 56.287 -0.062 0.000 0.927 158 K CB -0.192 32.268 32.500 -0.067 0.000 0.713 158 K HN 0.399 nan 8.250 nan 0.000 0.443 159 E N 0.946 121.120 120.200 -0.043 0.000 2.051 159 E HA -0.184 4.166 4.350 0.001 0.000 0.192 159 E C 1.930 178.513 176.600 -0.029 0.000 0.991 159 E CA 1.202 57.582 56.400 -0.035 0.000 0.799 159 E CB -0.016 29.665 29.700 -0.031 0.000 0.748 159 E HN 0.254 nan 8.360 nan 0.000 0.449 160 K N 0.535 120.919 120.400 -0.027 0.000 2.209 160 K HA -0.108 4.213 4.320 0.001 0.000 0.204 160 K C 2.144 178.729 176.600 -0.026 0.000 1.048 160 K CA 0.762 57.036 56.287 -0.021 0.000 0.940 160 K CB -0.047 32.445 32.500 -0.015 0.000 0.729 160 K HN 0.136 nan 8.250 nan 0.000 0.451 161 L N 0.657 121.859 121.223 -0.036 0.000 2.072 161 L HA -0.135 4.206 4.340 0.001 0.000 0.205 161 L C 2.091 178.938 176.870 -0.038 0.000 1.079 161 L CA 1.226 56.040 54.840 -0.043 0.000 0.752 161 L CB -0.260 41.761 42.059 -0.063 0.000 0.906 161 L HN 0.194 nan 8.230 nan 0.000 0.436 162 E N 0.293 120.471 120.200 -0.037 0.000 2.152 162 E HA -0.130 4.221 4.350 0.001 0.000 0.192 162 E C 2.233 178.822 176.600 -0.019 0.000 0.983 162 E CA 0.883 57.267 56.400 -0.028 0.000 0.818 162 E CB -0.071 29.612 29.700 -0.028 0.000 0.758 162 E HN 0.452 nan 8.360 nan 0.000 0.467 163 A N 1.145 123.953 122.820 -0.019 0.000 2.070 163 A HA -0.002 4.318 4.320 0.001 0.000 0.220 163 A C 2.131 179.707 177.584 -0.012 0.000 1.159 163 A CA 1.437 53.465 52.037 -0.014 0.000 0.656 163 A CB -0.148 18.844 19.000 -0.013 0.000 0.800 163 A HN 0.240 nan 8.150 nan 0.000 0.453 164 A N -1.109 121.701 122.820 -0.015 0.000 2.390 164 A HA 0.365 4.685 4.320 0.001 0.000 0.232 164 A C 0.361 177.938 177.584 -0.013 0.000 1.233 164 A CA 0.050 52.078 52.037 -0.014 0.000 0.907 164 A CB -0.171 18.818 19.000 -0.018 0.000 0.967 164 A HN 0.404 nan 8.150 nan 0.000 0.512 165 N N -0.558 118.135 118.700 -0.011 0.000 2.608 165 N HA -0.121 4.620 4.740 0.001 0.000 0.273 165 N C -1.025 174.485 175.510 -0.001 0.000 1.133 165 N CA 1.204 54.252 53.050 -0.003 0.000 0.726 165 N CB -1.444 37.045 38.487 0.003 0.000 0.890 165 N HN 0.303 nan 8.380 nan 0.000 0.548 166 V N -0.370 119.539 119.914 -0.010 0.000 2.655 166 V HA 0.740 4.860 4.120 0.001 0.000 0.301 166 V C 0.257 176.343 176.094 -0.014 0.000 1.082 166 V CA -1.010 61.284 62.300 -0.010 0.000 0.899 166 V CB 2.023 33.823 31.823 -0.038 0.000 1.014 166 V HN 0.563 nan 8.190 nan 0.000 0.429 167 A N 3.058 125.912 122.820 0.057 0.000 2.425 167 A HA 0.780 5.101 4.320 0.001 0.000 0.249 167 A C 0.266 177.823 177.584 -0.045 0.000 1.084 167 A CA 0.094 52.154 52.037 0.039 0.000 0.781 167 A CB 0.900 20.093 19.000 0.321 0.000 1.019 167 A HN 1.058 nan 8.150 nan 0.000 0.490 168 S N 0.664 116.142 115.700 -0.369 0.000 2.575 168 S HA 0.715 5.186 4.470 0.001 0.000 0.278 168 S C -1.663 172.549 174.600 -0.647 0.000 1.139 168 S CA -0.435 57.574 58.200 -0.318 0.000 0.954 168 S CB 0.497 63.580 63.200 -0.196 0.000 1.054 168 S HN 0.547 nan 8.310 nan 0.000 0.483 169 Y N 1.048 121.329 120.300 -0.032 0.000 2.553 169 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 169 Y C 0.254 176.120 175.900 -0.057 0.000 1.019 169 Y CA -0.774 57.271 58.100 -0.092 0.000 1.032 169 Y CB 2.403 40.737 38.460 -0.210 0.000 1.284 169 Y HN 0.554 nan 8.280 nan 0.000 0.466 170 S N 1.552 117.302 115.700 0.083 0.000 2.566 170 S HA 0.297 4.767 4.470 0.001 0.000 0.298 170 S C 0.242 174.863 174.600 0.035 0.000 1.083 170 S CA -0.678 57.534 58.200 0.019 0.000 0.978 170 S CB 1.826 64.978 63.200 -0.080 0.000 1.073 170 S HN 0.694 nan 8.310 nan 0.000 0.491 171 L N 2.020 123.264 121.223 0.034 0.000 2.217 171 L HA 0.272 4.613 4.340 0.001 0.000 0.211 171 L C 0.677 177.576 176.870 0.048 0.000 1.107 171 L CA 1.397 56.263 54.840 0.043 0.000 0.783 171 L CB -0.060 42.022 42.059 0.038 0.000 0.919 171 L HN 0.618 nan 8.230 nan 0.000 0.442 172 S N -1.671 114.055 115.700 0.043 0.000 2.596 172 S HA 0.610 5.080 4.470 0.001 0.000 0.270 172 S C -1.909 172.593 174.600 -0.163 0.000 1.155 172 S CA -0.463 57.773 58.200 0.060 0.000 0.827 172 S CB 1.179 64.515 63.200 0.226 0.000 1.130 172 S HN 0.377 nan 8.310 nan 0.000 0.467 173 D N 0.340 120.609 120.400 -0.218 0.000 2.579 173 D HA 0.253 4.894 4.640 0.001 0.000 0.257 173 D C 0.485 176.601 176.300 -0.307 0.000 1.176 173 D CA -0.671 53.013 54.000 -0.526 0.000 0.914 173 D CB -0.108 40.558 40.800 -0.223 0.000 1.431 173 D HN 0.439 nan 8.370 nan 0.000 0.454 174 Y N 1.014 121.088 120.300 -0.378 0.000 2.114 174 Y HA -0.269 4.282 4.550 0.001 0.000 0.282 174 Y C 2.186 178.159 175.900 0.121 0.000 1.165 174 Y CA 2.740 60.888 58.100 0.080 0.000 1.148 174 Y CB -0.254 38.316 38.460 0.184 0.000 0.972 174 Y HN 0.375 nan 8.280 nan 0.000 0.504 175 S N 0.209 116.044 115.700 0.226 0.000 2.359 175 S HA -0.252 4.219 4.470 0.001 0.000 0.224 175 S C 2.256 176.891 174.600 0.058 0.000 1.035 175 S CA 1.197 59.484 58.200 0.144 0.000 1.018 175 S CB -0.902 62.374 63.200 0.126 0.000 0.876 175 S HN 0.649 nan 8.310 nan 0.000 0.448 176 A N 1.309 124.162 122.820 0.055 0.000 1.898 176 A HA 0.033 4.354 4.320 0.001 0.000 0.216 176 A C 2.132 179.746 177.584 0.050 0.000 1.181 176 A CA 1.189 53.257 52.037 0.051 0.000 0.620 176 A CB -0.718 18.317 19.000 0.058 0.000 0.819 176 A HN 0.474 nan 8.150 nan 0.000 0.442 177 L N -0.572 120.703 121.223 0.087 0.000 2.083 177 L HA -0.144 4.197 4.340 0.001 0.000 0.209 177 L C 2.508 179.357 176.870 -0.035 0.000 1.083 177 L CA 2.072 56.951 54.840 0.064 0.000 0.752 177 L CB -0.497 41.670 42.059 0.180 0.000 0.899 177 L HN 0.399 nan 8.230 nan 0.000 0.433 178 T N -0.505 113.988 114.554 -0.101 0.000 2.652 178 T HA -0.282 4.068 4.350 0.001 0.000 0.267 178 T C 1.649 176.325 174.700 -0.041 0.000 1.039 178 T CA 1.869 63.894 62.100 -0.126 0.000 1.153 178 T CB -0.189 68.590 68.868 -0.147 0.000 0.863 178 T HN 0.467 nan 8.240 nan 0.000 0.428 179 E N 0.431 120.624 120.200 -0.012 0.000 2.038 179 E HA -0.144 4.207 4.350 0.001 0.000 0.195 179 E C 2.257 178.855 176.600 -0.003 0.000 1.000 179 E CA 1.238 57.640 56.400 0.003 0.000 0.803 179 E CB -0.148 29.561 29.700 0.015 0.000 0.750 179 E HN 0.245 nan 8.360 nan 0.000 0.448 180 V N 1.392 121.303 119.914 -0.005 0.000 2.392 180 V HA -0.310 3.810 4.120 0.001 0.000 0.249 180 V C 2.475 178.557 176.094 -0.020 0.000 1.059 180 V CA 1.814 64.106 62.300 -0.013 0.000 1.051 180 V CB -0.919 30.895 31.823 -0.015 0.000 0.658 180 V HN 0.461 nan 8.190 nan 0.000 0.455 181 A N 0.096 122.902 122.820 -0.022 0.000 1.883 181 A HA -0.161 4.159 4.320 0.001 0.000 0.217 181 A C 2.430 180.008 177.584 -0.010 0.000 1.186 181 A CA 2.265 54.290 52.037 -0.020 0.000 0.624 181 A CB -0.801 18.184 19.000 -0.024 0.000 0.822 181 A HN 0.596 nan 8.150 nan 0.000 0.444 182 A N -0.401 122.415 122.820 -0.005 0.000 1.969 182 A HA -0.122 4.198 4.320 0.001 0.000 0.218 182 A C 1.897 179.481 177.584 -0.000 0.000 1.169 182 A CA 1.522 53.560 52.037 0.002 0.000 0.635 182 A CB -0.469 18.536 19.000 0.008 0.000 0.810 182 A HN 0.655 nan 8.150 nan 0.000 0.445 183 E N 0.069 120.266 120.200 -0.004 0.000 2.051 183 E HA -0.194 4.156 4.350 0.001 0.000 0.192 183 E C 1.953 178.547 176.600 -0.010 0.000 0.991 183 E CA 1.421 57.818 56.400 -0.006 0.000 0.799 183 E CB -0.192 29.503 29.700 -0.009 0.000 0.748 183 E HN 0.567 nan 8.360 nan 0.000 0.449 184 K N -0.734 119.657 120.400 -0.015 0.000 2.209 184 K HA -0.070 4.251 4.320 0.001 0.000 0.204 184 K C 1.228 177.822 176.600 -0.010 0.000 1.048 184 K CA 0.811 57.087 56.287 -0.018 0.000 0.940 184 K CB 0.121 32.606 32.500 -0.026 0.000 0.729 184 K HN 0.325 nan 8.250 nan 0.000 0.451 185 G N 0.641 109.438 108.800 -0.005 0.000 2.148 185 G HA2 -0.211 3.750 3.960 0.001 0.000 0.203 185 G HA3 -0.211 3.750 3.960 0.001 0.000 0.203 185 G C 0.700 175.602 174.900 0.004 0.000 0.993 185 G CA -0.023 45.078 45.100 0.000 0.000 0.661 185 G HN 0.209 nan 8.290 nan 0.000 0.518 186 I N 0.658 121.230 120.570 0.004 0.000 2.546 186 I HA 0.160 4.330 4.170 0.001 0.000 0.255 186 I C 1.578 177.704 176.117 0.015 0.000 1.163 186 I CA 1.546 62.853 61.300 0.011 0.000 1.457 186 I CB -0.168 37.840 38.000 0.013 0.000 1.092 186 I HN 0.546 nan 8.210 nan 0.000 0.434 187 I N -2.922 117.655 120.570 0.012 0.000 3.174 187 I HA 0.784 4.955 4.170 0.001 0.000 0.313 187 I C -0.162 175.965 176.117 0.017 0.000 1.155 187 I CA -0.936 60.374 61.300 0.017 0.000 0.977 187 I CB 1.772 39.783 38.000 0.019 0.000 1.248 187 I HN -0.190 nan 8.210 nan 0.000 0.453 188 G N 0.706 109.519 108.800 0.022 0.000 2.667 188 G HA2 0.301 4.261 3.960 0.001 0.000 0.310 188 G HA3 0.301 4.261 3.960 0.001 0.000 0.310 188 G C -0.064 174.853 174.900 0.029 0.000 1.259 188 G CA -0.491 44.622 45.100 0.022 0.000 1.019 188 G HN 0.867 nan 8.290 nan 0.000 0.496 189 Q N -0.815 119.002 119.800 0.028 0.000 2.135 189 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 189 Q C 2.555 178.581 176.000 0.043 0.000 0.981 189 Q CA 2.064 57.888 55.803 0.034 0.000 0.856 189 Q CB -0.251 28.505 28.738 0.029 0.000 0.902 189 Q HN 0.590 nan 8.270 nan 0.000 0.425 190 A N 0.558 123.401 122.820 0.039 0.000 1.902 190 A HA -0.201 4.120 4.320 0.001 0.000 0.217 190 A C 1.746 179.367 177.584 0.062 0.000 1.181 190 A CA 1.690 53.755 52.037 0.046 0.000 0.623 190 A CB -0.405 18.616 19.000 0.035 0.000 0.818 190 A HN 0.423 nan 8.150 nan 0.000 0.443 191 E N -0.436 119.798 120.200 0.058 0.000 2.208 191 E HA -0.046 4.304 4.350 0.001 0.000 0.193 191 E C 1.982 178.633 176.600 0.085 0.000 0.988 191 E CA 1.429 57.873 56.400 0.073 0.000 0.828 191 E CB -0.617 29.115 29.700 0.053 0.000 0.763 191 E HN 0.566 nan 8.360 nan 0.000 0.478 192 T N 0.611 115.206 114.554 0.069 0.000 2.821 192 T HA -0.151 4.199 4.350 0.001 0.000 0.267 192 T C 1.758 176.520 174.700 0.103 0.000 1.046 192 T CA 1.366 63.509 62.100 0.072 0.000 1.139 192 T CB -0.099 68.802 68.868 0.054 0.000 0.871 192 T HN 0.107 nan 8.240 nan 0.000 0.454 193 K N 1.036 121.498 120.400 0.103 0.000 2.211 193 K HA -0.055 4.265 4.320 0.001 0.000 0.203 193 K C 2.097 178.798 176.600 0.168 0.000 1.050 193 K CA 1.019 57.377 56.287 0.119 0.000 0.945 193 K CB 0.048 32.605 32.500 0.096 0.000 0.732 193 K HN 0.244 nan 8.250 nan 0.000 0.451 194 K N 0.428 120.944 120.400 0.193 0.000 2.097 194 K HA -0.082 4.239 4.320 0.001 0.000 0.205 194 K C 2.076 178.855 176.600 0.299 0.000 1.050 194 K CA 1.119 57.589 56.287 0.305 0.000 0.938 194 K CB -0.051 32.650 32.500 0.335 0.000 0.718 194 K HN 0.142 nan 8.250 nan 0.000 0.442 195 L N 1.136 122.489 121.223 0.216 0.000 2.056 195 L HA -0.200 4.140 4.340 0.001 0.000 0.207 195 L C 2.545 179.637 176.870 0.371 0.000 1.078 195 L CA 1.309 56.303 54.840 0.257 0.000 0.749 195 L CB -0.495 41.675 42.059 0.185 0.000 0.901 195 L HN 0.233 nan 8.230 nan 0.000 0.433 196 Q N 0.064 120.029 119.800 0.276 0.000 2.061 196 Q HA -0.248 4.092 4.340 0.001 0.000 0.204 196 Q C 2.112 178.207 176.000 0.157 0.000 0.984 196 Q CA 1.769 57.709 55.803 0.228 0.000 0.846 196 Q CB -0.155 28.678 28.738 0.158 0.000 0.902 196 Q HN 0.556 nan 8.270 nan 0.000 0.421 197 E N -0.150 120.153 120.200 0.171 0.000 2.077 197 E HA -0.211 4.139 4.350 0.001 0.000 0.193 197 E C 1.609 178.262 176.600 0.090 0.000 0.989 197 E CA 0.949 57.438 56.400 0.148 0.000 0.800 197 E CB -0.243 29.593 29.700 0.227 0.000 0.746 197 E HN 0.425 nan 8.360 nan 0.000 0.452 198 W N 2.401 123.596 121.300 -0.176 0.000 2.338 198 W HA -0.216 4.444 4.660 0.001 0.000 0.304 198 W C 2.331 178.626 176.519 -0.374 0.000 1.212 198 W CA 1.800 58.826 57.345 -0.531 0.000 1.264 198 W CB -0.060 28.714 29.460 -1.144 0.000 1.142 198 W HN -0.135 nan 8.180 nan 0.000 0.512 199 R N 0.703 121.003 120.500 -0.333 0.000 2.096 199 R HA -0.170 4.171 4.340 0.001 0.000 0.235 199 R C 2.174 178.210 176.300 -0.441 0.000 1.127 199 R CA 1.878 57.622 56.100 -0.594 0.000 0.968 199 R CB -0.311 29.752 30.300 -0.395 0.000 0.861 199 R HN 0.197 nan 8.270 nan 0.000 0.440 200 K N -0.284 119.971 120.400 -0.242 0.000 2.062 200 K HA -0.046 4.274 4.320 0.001 0.000 0.205 200 K C 0.281 176.766 176.600 -0.192 0.000 1.051 200 K CA 1.191 57.379 56.287 -0.166 0.000 0.941 200 K CB 0.008 32.467 32.500 -0.068 0.000 0.719 200 K HN 0.286 nan 8.250 nan 0.000 0.440 201 N N 0.917 119.496 118.700 -0.202 0.000 2.762 201 N HA 0.122 4.862 4.740 0.001 0.000 0.252 201 N C -2.476 172.882 175.510 -0.254 0.000 1.269 201 N CA -1.099 51.852 53.050 -0.165 0.000 0.799 201 N CB 1.700 40.165 38.487 -0.037 0.000 1.173 201 N HN -0.071 nan 8.380 nan 0.000 0.516 202 P HA -0.007 nan 4.420 nan 0.000 0.225 202 P C 1.068 178.254 177.300 -0.190 0.000 1.156 202 P CA 0.490 63.181 63.100 -0.682 0.000 0.787 202 P CB 0.429 31.575 31.700 -0.924 0.000 0.802 203 A N -0.209 122.546 122.820 -0.107 0.000 1.855 203 A HA -0.069 4.251 4.320 0.001 0.000 0.213 203 A C 1.278 178.892 177.584 0.049 0.000 1.195 203 A CA 0.928 52.957 52.037 -0.014 0.000 0.610 203 A CB -1.289 17.697 19.000 -0.024 0.000 0.837 203 A HN 0.121 nan 8.150 nan 0.000 0.444 204 D N 0.633 121.065 120.400 0.054 0.000 2.382 204 D HA 0.187 4.828 4.640 0.001 0.000 0.245 204 D C -0.466 175.934 176.300 0.167 0.000 1.120 204 D CA -0.012 54.037 54.000 0.080 0.000 0.890 204 D CB 0.547 41.382 40.800 0.058 0.000 1.201 204 D HN 0.378 nan 8.370 nan 0.000 0.433 205 E N 2.429 122.676 120.200 0.078 0.000 2.201 205 E HA 0.348 4.699 4.350 0.001 0.000 0.272 205 E C 0.004 176.516 176.600 -0.146 0.000 1.228 205 E CA -0.423 55.954 56.400 -0.039 0.000 1.305 205 E CB 0.772 30.411 29.700 -0.101 0.000 1.381 205 E HN 0.466 nan 8.360 nan 0.000 0.475 206 A N 2.381 125.184 122.820 -0.029 0.000 1.963 206 A HA -0.008 4.312 4.320 0.001 0.000 0.207 206 A C 1.831 179.395 177.584 -0.034 0.000 1.243 206 A CA -0.224 51.800 52.037 -0.022 0.000 0.728 206 A CB -0.489 18.553 19.000 0.069 0.000 0.895 206 A HN 0.718 nan 8.150 nan 0.000 0.467 207 W N 1.115 122.456 121.300 0.068 0.000 2.331 207 W HA -0.227 4.434 4.660 0.001 0.000 0.291 207 W C 1.336 177.888 176.519 0.056 0.000 1.214 207 W CA 1.138 58.535 57.345 0.087 0.000 1.228 207 W CB -1.274 28.285 29.460 0.166 0.000 1.135 207 W HN 0.280 nan 8.180 nan 0.000 0.537 208 I N 1.810 121.828 120.570 -0.921 0.000 2.182 208 I HA -0.284 3.887 4.170 0.001 0.000 0.248 208 I C 1.451 177.397 176.117 -0.286 0.000 1.073 208 I CA 2.702 63.495 61.300 -0.844 0.000 1.335 208 I CB -0.918 36.603 38.000 -0.798 0.000 1.031 208 I HN 0.093 nan 8.210 nan 0.000 0.420 209 T N -2.047 112.403 114.554 -0.173 0.000 3.542 209 T HA 0.790 5.141 4.350 0.001 0.000 0.276 209 T C -0.435 174.255 174.700 -0.016 0.000 1.412 209 T CA -0.167 61.889 62.100 -0.074 0.000 1.664 209 T CB 0.658 69.474 68.868 -0.087 0.000 0.863 209 T HN 0.344 nan 8.240 nan 0.000 0.661 210 A N 0.000 122.844 122.820 0.040 0.000 2.254 210 A HA 0.000 4.321 4.320 0.001 0.000 0.244 210 A CA 0.000 52.075 52.037 0.064 0.000 0.836 210 A CB 0.000 19.038 19.000 0.064 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486