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 1tpl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYPAEPFRI KSVETVSMIP RDERLKKMQE AGYNTFLLNS KDIYIDLLTD DATA SEQUENCE SGTNAMSDKQ WAGMMMGDEA YAGSENFYHL ERTVQELFGF KHIVPTHQGR DATA SEQUENCE GAENLLSQLA IKPGQYVAGN MYXXXXXXXX XXXGAVFVDI VRDEAHDAGL DATA SEQUENCE NIAFKGDIDL KKLQKLIDEK GAENIAYICL AVTVNLAGGQ PVSMANMRAV DATA SEQUENCE RELTAAHGIK VFYDATRCVE NAYFIKEQEQ GFENKSIAEI VHEMFSYADG DATA SEQUENCE CTMSGKKDCL VNIGGFLCMN DDEMFSSAKE LVVVYEGMPS YGGLAGRDME DATA SEQUENCE AMAIGLREAM QYEYIEHRVK QVRYLGDKLK AAGVPIVEPV GGHAVFLDAR DATA SEQUENCE RFCEHLTQDE FPAQSLAASI YVETGVRSME RGIXXXXXXX XXXXXXXXKL DATA SEQUENCE ETVRLTIPRR VYTYAHMDVV ADGIIKLYQH KEDIRGLKFI YXXXXLRFFT DATA SEQUENCE ARFDYI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 N N -0.947 117.545 118.700 -0.346 0.000 2.317 2 N HA 0.177 4.898 4.740 -0.031 0.000 0.199 2 N C -0.975 174.171 175.510 -0.607 0.000 1.145 2 N CA 0.171 52.876 53.050 -0.576 0.000 0.882 2 N CB 0.955 38.946 38.487 -0.827 0.000 1.113 2 N HN 0.185 nan 8.380 nan 0.000 0.486 3 Y N 2.733 123.037 120.300 0.007 0.000 2.353 3 Y HA 0.455 4.986 4.550 -0.031 0.000 0.340 3 Y C -1.941 173.981 175.900 0.036 0.000 0.972 3 Y CA -2.473 55.633 58.100 0.009 0.000 1.157 3 Y CB 0.554 38.896 38.460 -0.196 0.000 1.157 3 Y HN 0.055 nan 8.280 nan 0.000 0.495 4 P HA 0.202 nan 4.420 nan 0.000 0.271 4 P C -0.300 177.178 177.300 0.296 0.000 1.218 4 P CA -0.261 62.962 63.100 0.205 0.000 0.780 4 P CB 1.040 32.827 31.700 0.145 0.000 0.901 5 A N 2.672 125.569 122.820 0.129 0.000 2.406 5 A HA 0.138 4.439 4.320 -0.031 0.000 0.243 5 A C 0.176 177.603 177.584 -0.261 0.000 1.082 5 A CA -0.306 51.746 52.037 0.025 0.000 0.786 5 A CB -0.397 18.576 19.000 -0.046 0.000 1.029 5 A HN 0.557 nan 8.150 nan 0.000 0.495 6 E N 1.694 121.546 120.200 -0.580 0.000 2.415 6 E HA 0.193 4.524 4.350 -0.031 0.000 0.263 6 E C -1.910 174.172 176.600 -0.862 0.000 0.995 6 E CA -0.925 54.733 56.400 -1.236 0.000 0.915 6 E CB 0.241 28.999 29.700 -1.571 0.000 0.951 6 E HN 0.385 nan 8.360 nan 0.000 0.449 7 P HA 0.063 nan 4.420 nan 0.000 0.246 7 P C -1.208 176.063 177.300 -0.048 0.000 1.686 7 P CA 0.076 63.041 63.100 -0.225 0.000 0.867 7 P CB -0.628 31.058 31.700 -0.024 0.000 1.733 8 F N -2.549 117.361 119.950 -0.068 0.000 2.770 8 F HA 0.563 5.071 4.527 -0.033 0.000 0.313 8 F C -1.009 174.764 175.800 -0.046 0.000 1.154 8 F CA -1.675 56.301 58.000 -0.041 0.000 0.923 8 F CB 0.838 39.819 39.000 -0.031 0.000 1.301 8 F HN -0.334 nan 8.300 nan 0.000 0.449 9 R N 1.040 121.703 120.500 0.271 0.000 2.828 9 R HA 0.745 5.066 4.340 -0.031 0.000 0.264 9 R C -1.084 175.346 176.300 0.216 0.000 1.022 9 R CA -1.198 55.001 56.100 0.164 0.000 1.021 9 R CB 2.372 32.722 30.300 0.084 0.000 1.163 9 R HN 0.670 nan 8.270 nan 0.000 0.494 10 I N 2.128 122.785 120.570 0.144 0.000 2.396 10 I HA -0.006 4.145 4.170 -0.031 0.000 0.289 10 I C 1.266 177.408 176.117 0.042 0.000 1.056 10 I CA 0.187 61.547 61.300 0.099 0.000 1.365 10 I CB 0.967 39.016 38.000 0.082 0.000 1.407 10 I HN 0.543 nan 8.210 nan 0.000 0.509 11 K N 4.574 124.980 120.400 0.010 0.000 2.202 11 K HA 0.112 4.413 4.320 -0.031 0.000 0.201 11 K C 0.195 176.771 176.600 -0.039 0.000 1.051 11 K CA 0.652 56.931 56.287 -0.012 0.000 0.977 11 K CB 0.378 32.867 32.500 -0.017 0.000 0.792 11 K HN 0.715 nan 8.250 nan 0.000 0.469 12 S N -0.752 114.915 115.700 -0.054 0.000 2.550 12 S HA 0.584 5.035 4.470 -0.031 0.000 0.270 12 S C -0.671 173.895 174.600 -0.056 0.000 1.145 12 S CA -0.538 57.618 58.200 -0.073 0.000 0.852 12 S CB 1.265 64.384 63.200 -0.135 0.000 1.119 12 S HN 0.232 nan 8.310 nan 0.000 0.465 13 V N -1.055 118.832 119.914 -0.044 0.000 2.994 13 V HA 0.765 4.866 4.120 -0.031 0.000 0.318 13 V C -0.456 175.619 176.094 -0.032 0.000 1.085 13 V CA -0.789 61.498 62.300 -0.022 0.000 0.998 13 V CB 1.644 33.473 31.823 0.010 0.000 1.063 13 V HN 1.086 nan 8.190 nan 0.000 0.447 14 E N 1.824 122.015 120.200 -0.015 0.000 2.129 14 E HA 0.440 4.771 4.350 -0.031 0.000 0.268 14 E C -0.218 176.394 176.600 0.020 0.000 0.900 14 E CA -0.490 55.904 56.400 -0.011 0.000 0.755 14 E CB 1.423 31.113 29.700 -0.017 0.000 1.117 14 E HN 1.058 nan 8.360 nan 0.000 0.410 15 T N 0.125 114.688 114.554 0.015 0.000 2.898 15 T HA 0.384 4.715 4.350 -0.031 0.000 0.301 15 T C 0.354 175.077 174.700 0.040 0.000 1.049 15 T CA -0.762 61.355 62.100 0.027 0.000 1.095 15 T CB 1.074 69.948 68.868 0.009 0.000 0.976 15 T HN 0.197 nan 8.240 nan 0.000 0.539 16 V N -0.082 119.859 119.914 0.045 0.000 2.914 16 V HA 0.634 4.736 4.120 -0.031 0.000 0.314 16 V C 1.133 177.223 176.094 -0.007 0.000 1.084 16 V CA -0.331 61.998 62.300 0.047 0.000 0.963 16 V CB 1.296 33.189 31.823 0.117 0.000 1.025 16 V HN 1.075 nan 8.190 nan 0.000 0.432 17 S N 2.916 118.613 115.700 -0.005 0.000 2.356 17 S HA -0.106 4.345 4.470 -0.031 0.000 0.223 17 S C 1.196 175.753 174.600 -0.072 0.000 1.032 17 S CA 1.434 59.620 58.200 -0.023 0.000 1.005 17 S CB -0.656 62.545 63.200 0.002 0.000 0.867 17 S HN 1.394 nan 8.310 nan 0.000 0.449 18 M N 0.694 120.214 119.600 -0.133 0.000 2.417 18 M HA -0.102 4.359 4.480 -0.031 0.000 0.205 18 M C -0.230 175.997 176.300 -0.121 0.000 0.452 18 M CA 0.331 55.499 55.300 -0.219 0.000 0.512 18 M CB -2.568 29.895 32.600 -0.228 0.000 1.774 18 M HN 0.738 nan 8.290 nan 0.000 0.874 19 I N 0.601 121.126 120.570 -0.075 0.000 2.575 19 I HA 0.600 4.751 4.170 -0.031 0.000 0.285 19 I C -1.280 174.804 176.117 -0.054 0.000 1.085 19 I CA -1.502 59.774 61.300 -0.040 0.000 1.403 19 I CB 0.671 38.671 38.000 0.000 0.000 1.409 19 I HN 0.056 nan 8.210 nan 0.000 0.557 20 P HA 0.095 nan 4.420 nan 0.000 0.272 20 P C 0.235 177.515 177.300 -0.033 0.000 1.240 20 P CA -0.355 62.723 63.100 -0.036 0.000 0.791 20 P CB 0.995 32.683 31.700 -0.020 0.000 0.978 21 R N 1.039 121.520 120.500 -0.033 0.000 2.134 21 R HA -0.210 4.111 4.340 -0.031 0.000 0.248 21 R C 1.736 178.037 176.300 0.002 0.000 1.143 21 R CA 2.597 58.680 56.100 -0.027 0.000 0.957 21 R CB -0.514 29.780 30.300 -0.010 0.000 0.867 21 R HN 0.599 nan 8.270 nan 0.000 0.441 22 D N -0.167 120.240 120.400 0.012 0.000 2.104 22 D HA -0.212 4.409 4.640 -0.031 0.000 0.194 22 D C 1.358 177.679 176.300 0.035 0.000 0.994 22 D CA 1.401 55.418 54.000 0.027 0.000 0.830 22 D CB -0.520 40.294 40.800 0.022 0.000 0.959 22 D HN 0.474 nan 8.370 nan 0.000 0.452 23 E N 0.329 120.545 120.200 0.027 0.000 2.216 23 E HA -0.020 4.311 4.350 -0.031 0.000 0.192 23 E C 2.373 179.017 176.600 0.072 0.000 0.988 23 E CA 0.087 56.511 56.400 0.040 0.000 0.834 23 E CB 0.076 29.793 29.700 0.028 0.000 0.772 23 E HN 0.290 nan 8.360 nan 0.000 0.479 24 R N 0.472 121.007 120.500 0.058 0.000 2.092 24 R HA -0.102 4.220 4.340 -0.031 0.000 0.231 24 R C 2.348 178.776 176.300 0.214 0.000 1.119 24 R CA 0.615 56.783 56.100 0.112 0.000 0.970 24 R CB -0.304 29.882 30.300 -0.189 0.000 0.864 24 R HN 0.113 nan 8.270 nan 0.000 0.440 25 L N 2.046 123.347 121.223 0.130 0.000 2.042 25 L HA -0.191 4.130 4.340 -0.031 0.000 0.210 25 L C 2.227 179.176 176.870 0.132 0.000 1.076 25 L CA 1.835 56.773 54.840 0.163 0.000 0.749 25 L CB -0.717 41.425 42.059 0.138 0.000 0.893 25 L HN 0.046 nan 8.230 nan 0.000 0.432 26 K N -0.782 119.672 120.400 0.089 0.000 2.026 26 K HA -0.186 4.115 4.320 -0.031 0.000 0.208 26 K C 2.012 178.616 176.600 0.008 0.000 1.048 26 K CA 1.159 57.470 56.287 0.039 0.000 0.929 26 K CB 0.068 32.590 32.500 0.037 0.000 0.713 26 K HN 0.197 nan 8.250 nan 0.000 0.439 27 K N 0.533 120.965 120.400 0.055 0.000 2.097 27 K HA -0.150 4.152 4.320 -0.031 0.000 0.206 27 K C 2.058 178.630 176.600 -0.047 0.000 1.049 27 K CA 1.191 57.493 56.287 0.024 0.000 0.933 27 K CB -0.344 32.211 32.500 0.091 0.000 0.717 27 K HN 0.199 nan 8.250 nan 0.000 0.442 28 M N 1.730 121.347 119.600 0.028 0.000 2.086 28 M HA -0.151 4.311 4.480 -0.031 0.000 0.261 28 M C 2.042 178.126 176.300 -0.360 0.000 1.067 28 M CA 1.641 56.909 55.300 -0.053 0.000 1.116 28 M CB -0.201 32.525 32.600 0.210 0.000 1.348 28 M HN 0.095 nan 8.290 nan 0.000 0.407 29 Q N -0.302 119.270 119.800 -0.380 0.000 2.061 29 Q HA -0.224 4.097 4.340 -0.031 0.000 0.204 29 Q C 2.008 177.741 176.000 -0.444 0.000 0.984 29 Q CA 2.023 57.438 55.803 -0.647 0.000 0.846 29 Q CB -0.388 28.195 28.738 -0.259 0.000 0.902 29 Q HN 0.656 nan 8.270 nan 0.000 0.421 30 E N 0.363 120.420 120.200 -0.238 0.000 2.153 30 E HA -0.150 4.181 4.350 -0.031 0.000 0.194 30 E C 1.653 178.147 176.600 -0.177 0.000 0.988 30 E CA 0.929 57.229 56.400 -0.168 0.000 0.811 30 E CB -0.067 29.573 29.700 -0.100 0.000 0.746 30 E HN 0.299 nan 8.360 nan 0.000 0.466 31 A N 0.506 123.205 122.820 -0.201 0.000 2.208 31 A HA 0.234 4.535 4.320 -0.031 0.000 0.209 31 A C 1.624 179.110 177.584 -0.164 0.000 1.161 31 A CA 0.732 52.674 52.037 -0.159 0.000 0.782 31 A CB -0.244 18.661 19.000 -0.158 0.000 0.816 31 A HN 0.299 nan 8.150 nan 0.000 0.477 32 G N -1.556 107.074 108.800 -0.283 0.000 2.225 32 G HA2 -0.266 3.675 3.960 -0.031 0.000 0.264 32 G HA3 -0.266 3.675 3.960 -0.031 0.000 0.264 32 G C 0.237 175.075 174.900 -0.102 0.000 1.060 32 G CA 0.125 45.059 45.100 -0.276 0.000 0.833 32 G HN 1.045 nan 8.290 nan 0.000 0.498 33 Y N -3.032 117.236 120.300 -0.053 0.000 4.177 33 Y HA -0.209 4.322 4.550 -0.032 0.000 0.227 33 Y C 0.899 176.802 175.900 0.004 0.000 1.154 33 Y CA 0.861 58.928 58.100 -0.055 0.000 1.887 33 Y CB -1.974 36.379 38.460 -0.178 0.000 1.594 33 Y HN 0.619 nan 8.280 nan 0.000 0.668 34 N N 0.532 119.301 118.700 0.115 0.000 2.564 34 N HA 0.233 4.954 4.740 -0.031 0.000 0.248 34 N C 0.928 176.479 175.510 0.068 0.000 0.986 34 N CA 0.360 53.492 53.050 0.135 0.000 0.921 34 N CB 1.107 39.689 38.487 0.159 0.000 1.136 34 N HN 0.247 nan 8.380 nan 0.000 0.509 35 T N 0.507 115.099 114.554 0.063 0.000 2.929 35 T HA -0.120 4.211 4.350 -0.031 0.000 0.271 35 T C 1.603 176.319 174.700 0.026 0.000 1.085 35 T CA 0.676 62.767 62.100 -0.015 0.000 1.125 35 T CB -0.442 68.430 68.868 0.005 0.000 0.874 35 T HN 0.393 nan 8.240 nan 0.000 0.494 36 F N 1.501 121.463 119.950 0.022 0.000 2.293 36 F HA 0.267 4.775 4.527 -0.032 0.000 0.300 36 F C 1.769 177.581 175.800 0.020 0.000 1.086 36 F CA 0.801 58.837 58.000 0.060 0.000 1.375 36 F CB -0.147 38.951 39.000 0.163 0.000 1.045 36 F HN 0.105 nan 8.300 nan 0.000 0.516 37 L N -0.199 121.102 121.223 0.130 0.000 2.558 37 L HA 0.065 4.386 4.340 -0.031 0.000 0.225 37 L C 0.552 177.376 176.870 -0.077 0.000 1.128 37 L CA -0.187 54.675 54.840 0.037 0.000 0.868 37 L CB -0.422 41.664 42.059 0.045 0.000 1.006 37 L HN -0.035 nan 8.230 nan 0.000 0.454 38 L N 0.282 121.419 121.223 -0.144 0.000 2.467 38 L HA 0.025 4.346 4.340 -0.031 0.000 0.270 38 L C 0.246 177.024 176.870 -0.155 0.000 1.205 38 L CA 0.136 54.854 54.840 -0.202 0.000 0.828 38 L CB 0.305 42.152 42.059 -0.354 0.000 1.101 38 L HN 0.180 nan 8.230 nan 0.000 0.479 39 N N -0.063 118.567 118.700 -0.117 0.000 2.518 39 N HA 0.054 4.775 4.740 -0.031 0.000 0.283 39 N C 0.676 176.148 175.510 -0.063 0.000 1.119 39 N CA -0.250 52.752 53.050 -0.080 0.000 0.983 39 N CB 1.512 39.970 38.487 -0.049 0.000 1.139 39 N HN 0.576 nan 8.380 nan 0.000 0.465 40 S N 1.977 117.643 115.700 -0.057 0.000 2.374 40 S HA -0.220 4.231 4.470 -0.031 0.000 0.227 40 S C 1.604 176.209 174.600 0.009 0.000 1.037 40 S CA 1.625 59.808 58.200 -0.028 0.000 1.024 40 S CB -0.113 63.066 63.200 -0.034 0.000 0.861 40 S HN 0.672 nan 8.310 nan 0.000 0.456 41 K N 0.219 120.624 120.400 0.007 0.000 2.280 41 K HA -0.022 4.279 4.320 -0.031 0.000 0.202 41 K C 0.949 177.578 176.600 0.047 0.000 1.047 41 K CA 1.610 57.911 56.287 0.024 0.000 0.942 41 K CB -0.225 32.282 32.500 0.012 0.000 0.739 41 K HN 0.250 nan 8.250 nan 0.000 0.457 42 D N 0.707 121.139 120.400 0.054 0.000 2.340 42 D HA 0.135 4.756 4.640 -0.031 0.000 0.220 42 D C 0.145 176.567 176.300 0.204 0.000 1.039 42 D CA 0.322 54.387 54.000 0.109 0.000 0.866 42 D CB 0.182 41.035 40.800 0.088 0.000 0.913 42 D HN 0.282 nan 8.370 nan 0.000 0.523 43 I N 0.972 121.645 120.570 0.172 0.000 2.359 43 I HA 0.038 4.189 4.170 -0.031 0.000 0.294 43 I C 0.918 177.181 176.117 0.243 0.000 0.987 43 I CA -0.820 60.623 61.300 0.238 0.000 1.225 43 I CB 1.619 39.701 38.000 0.137 0.000 1.366 43 I HN -0.188 nan 8.210 nan 0.000 0.466 44 Y N 7.612 127.964 120.300 0.087 0.000 2.138 44 Y HA 0.276 4.807 4.550 -0.031 0.000 0.286 44 Y C 0.704 176.610 175.900 0.011 0.000 1.115 44 Y CA 0.942 59.063 58.100 0.036 0.000 1.105 44 Y CB 0.291 38.755 38.460 0.008 0.000 1.004 44 Y HN 0.291 nan 8.280 nan 0.000 0.494 45 I N 1.974 122.460 120.570 -0.140 0.000 2.382 45 I HA 0.166 4.317 4.170 -0.031 0.000 0.285 45 I C -1.144 174.841 176.117 -0.219 0.000 1.007 45 I CA -0.635 60.403 61.300 -0.436 0.000 1.142 45 I CB 1.328 38.862 38.000 -0.776 0.000 1.289 45 I HN -0.010 nan 8.210 nan 0.000 0.453 46 D N 7.671 128.029 120.400 -0.070 0.000 2.467 46 D HA 0.312 4.933 4.640 -0.031 0.000 0.220 46 D C 0.139 176.432 176.300 -0.012 0.000 1.103 46 D CA -0.150 53.849 54.000 -0.001 0.000 0.886 46 D CB 0.953 41.791 40.800 0.064 0.000 1.025 46 D HN 0.424 nan 8.370 nan 0.000 0.514 47 L N 4.224 125.408 121.223 -0.065 0.000 2.912 47 L HA 0.153 4.475 4.340 -0.031 0.000 0.240 47 L C 1.680 178.538 176.870 -0.020 0.000 1.262 47 L CA -0.259 54.549 54.840 -0.054 0.000 1.058 47 L CB 0.216 42.208 42.059 -0.112 0.000 1.383 47 L HN 0.309 nan 8.230 nan 0.000 0.512 48 L N -0.534 120.689 121.223 0.001 0.000 2.056 48 L HA 0.080 4.401 4.340 -0.031 0.000 0.207 48 L C 0.904 177.795 176.870 0.035 0.000 1.078 48 L CA 1.760 56.613 54.840 0.021 0.000 0.749 48 L CB 0.199 42.257 42.059 -0.002 0.000 0.901 48 L HN 0.308 nan 8.230 nan 0.000 0.433 49 T N -2.210 112.361 114.554 0.029 0.000 2.840 49 T HA 0.232 4.563 4.350 -0.031 0.000 0.317 49 T C -0.465 174.257 174.700 0.037 0.000 1.401 49 T CA -0.086 62.035 62.100 0.035 0.000 1.028 49 T CB 1.059 69.941 68.868 0.023 0.000 1.317 49 T HN 0.386 nan 8.240 nan 0.000 0.495 50 D N 0.912 121.330 120.400 0.030 0.000 2.369 50 D HA 0.122 4.744 4.640 -0.031 0.000 0.211 50 D C 0.519 176.810 176.300 -0.014 0.000 1.077 50 D CA -0.147 53.866 54.000 0.023 0.000 0.842 50 D CB 0.302 41.117 40.800 0.026 0.000 0.947 50 D HN 0.253 nan 8.370 nan 0.000 0.509 51 S N -0.233 115.454 115.700 -0.022 0.000 2.416 51 S HA 0.456 4.907 4.470 -0.031 0.000 0.287 51 S C 1.271 175.853 174.600 -0.031 0.000 1.139 51 S CA 0.400 58.579 58.200 -0.035 0.000 1.058 51 S CB -0.081 63.097 63.200 -0.038 0.000 0.967 51 S HN 0.526 nan 8.310 nan 0.000 0.495 52 G N 3.601 112.380 108.800 -0.036 0.000 2.179 52 G HA2 -0.257 3.685 3.960 -0.031 0.000 0.260 52 G HA3 -0.257 3.685 3.960 -0.031 0.000 0.260 52 G C 0.669 175.551 174.900 -0.029 0.000 0.977 52 G CA 0.647 45.724 45.100 -0.038 0.000 0.641 52 G HN 0.994 nan 8.290 nan 0.000 0.533 53 T N 0.586 115.128 114.554 -0.020 0.000 3.248 53 T HA 0.323 4.655 4.350 -0.031 0.000 0.271 53 T C 0.694 175.374 174.700 -0.034 0.000 1.005 53 T CA 0.238 62.326 62.100 -0.020 0.000 0.902 53 T CB -0.465 68.400 68.868 -0.004 0.000 1.102 53 T HN 0.320 nan 8.240 nan 0.000 0.548 54 N N 2.354 121.034 118.700 -0.034 0.000 2.479 54 N HA 0.371 5.092 4.740 -0.031 0.000 0.257 54 N C -0.128 175.347 175.510 -0.059 0.000 1.232 54 N CA 0.050 53.073 53.050 -0.045 0.000 0.920 54 N CB 1.100 39.561 38.487 -0.044 0.000 1.105 54 N HN 0.462 nan 8.380 nan 0.000 0.444 55 A N 2.557 125.324 122.820 -0.088 0.000 2.289 55 A HA 0.420 4.721 4.320 -0.031 0.000 0.298 55 A C 0.525 178.056 177.584 -0.087 0.000 1.208 55 A CA -0.489 51.500 52.037 -0.079 0.000 0.845 55 A CB 0.204 19.117 19.000 -0.146 0.000 1.125 55 A HN 0.633 nan 8.150 nan 0.000 0.517 56 M N 2.083 121.680 119.600 -0.006 0.000 2.291 56 M HA 0.291 4.752 4.480 -0.031 0.000 0.324 56 M C 0.958 177.276 176.300 0.030 0.000 1.148 56 M CA -0.227 55.046 55.300 -0.045 0.000 1.104 56 M CB 1.325 33.821 32.600 -0.174 0.000 1.483 56 M HN 0.881 nan 8.290 nan 0.000 0.467 57 S N -0.412 115.276 115.700 -0.021 0.000 2.707 57 S HA 0.185 4.636 4.470 -0.031 0.000 0.276 57 S C 0.537 175.223 174.600 0.144 0.000 1.179 57 S CA -0.467 57.741 58.200 0.013 0.000 0.992 57 S CB 0.782 63.954 63.200 -0.045 0.000 1.030 57 S HN 0.768 nan 8.310 nan 0.000 0.554 58 D N 0.337 120.801 120.400 0.107 0.000 2.219 58 D HA -0.108 4.513 4.640 -0.031 0.000 0.205 58 D C 1.301 177.670 176.300 0.116 0.000 0.970 58 D CA 1.104 55.188 54.000 0.139 0.000 0.851 58 D CB -0.320 40.521 40.800 0.068 0.000 0.943 58 D HN 0.573 nan 8.370 nan 0.000 0.488 59 K N 0.048 120.481 120.400 0.054 0.000 2.031 59 K HA -0.026 4.275 4.320 -0.031 0.000 0.205 59 K C 2.444 179.043 176.600 -0.002 0.000 1.049 59 K CA 1.099 57.398 56.287 0.020 0.000 0.939 59 K CB -0.085 32.411 32.500 -0.008 0.000 0.717 59 K HN 0.152 nan 8.250 nan 0.000 0.438 60 Q N -0.693 119.084 119.800 -0.038 0.000 2.096 60 Q HA -0.188 4.133 4.340 -0.031 0.000 0.204 60 Q C 1.865 177.751 176.000 -0.190 0.000 0.982 60 Q CA 1.713 57.429 55.803 -0.144 0.000 0.850 60 Q CB -0.183 28.427 28.738 -0.214 0.000 0.901 60 Q HN 0.415 nan 8.270 nan 0.000 0.422 61 W N 0.290 121.564 121.300 -0.044 0.000 2.363 61 W HA -0.118 4.524 4.660 -0.031 0.000 0.296 61 W C 2.465 178.969 176.519 -0.025 0.000 1.212 61 W CA 1.020 58.343 57.345 -0.036 0.000 1.260 61 W CB -0.214 29.223 29.460 -0.037 0.000 1.131 61 W HN 0.161 nan 8.180 nan 0.000 0.530 62 A N 0.252 123.171 122.820 0.164 0.000 1.933 62 A HA -0.049 4.252 4.320 -0.031 0.000 0.218 62 A C 2.239 179.852 177.584 0.048 0.000 1.175 62 A CA 1.828 53.922 52.037 0.095 0.000 0.628 62 A CB -1.437 17.604 19.000 0.068 0.000 0.814 62 A HN 0.309 nan 8.150 nan 0.000 0.444 63 G N -0.907 107.895 108.800 0.003 0.000 2.422 63 G HA2 -0.173 3.768 3.960 -0.031 0.000 0.218 63 G HA3 -0.173 3.768 3.960 -0.031 0.000 0.218 63 G C 1.483 176.357 174.900 -0.043 0.000 1.140 63 G CA 1.104 46.188 45.100 -0.026 0.000 0.775 63 G HN 0.373 nan 8.290 nan 0.000 0.545 64 M N 0.160 119.716 119.600 -0.075 0.000 2.296 64 M HA 0.103 4.564 4.480 -0.031 0.000 0.265 64 M C 2.158 178.465 176.300 0.012 0.000 1.064 64 M CA 0.842 56.088 55.300 -0.091 0.000 1.109 64 M CB -0.562 31.918 32.600 -0.199 0.000 1.396 64 M HN 0.160 nan 8.290 nan 0.000 0.430 65 M N -1.232 118.403 119.600 0.058 0.000 2.595 65 M HA 0.081 4.542 4.480 -0.031 0.000 0.248 65 M C 1.095 177.418 176.300 0.037 0.000 1.119 65 M CA 0.845 56.185 55.300 0.066 0.000 1.079 65 M CB -0.651 31.998 32.600 0.082 0.000 1.472 65 M HN 0.244 nan 8.290 nan 0.000 0.501 66 M N -0.293 119.320 119.600 0.022 0.000 2.778 66 M HA 0.276 4.737 4.480 -0.031 0.000 0.359 66 M C 0.568 176.867 176.300 -0.002 0.000 1.216 66 M CA -0.350 54.960 55.300 0.017 0.000 0.935 66 M CB 0.547 33.163 32.600 0.027 0.000 1.330 66 M HN 0.093 nan 8.290 nan 0.000 0.516 67 G N 0.818 109.610 108.800 -0.013 0.000 2.380 67 G HA2 0.086 4.027 3.960 -0.031 0.000 0.242 67 G HA3 0.086 4.027 3.960 -0.031 0.000 0.242 67 G C -0.798 174.087 174.900 -0.026 0.000 1.298 67 G CA -0.059 45.020 45.100 -0.034 0.000 0.878 67 G HN 0.348 nan 8.290 nan 0.000 0.542 68 D N 1.525 121.895 120.400 -0.050 0.000 2.454 68 D HA 0.167 4.788 4.640 -0.031 0.000 0.225 68 D C 0.634 176.917 176.300 -0.029 0.000 1.081 68 D CA -0.601 53.377 54.000 -0.037 0.000 0.864 68 D CB 0.838 41.604 40.800 -0.056 0.000 1.040 68 D HN 0.243 nan 8.370 nan 0.000 0.517 69 E N 1.962 122.165 120.200 0.005 0.000 2.359 69 E HA 0.190 4.521 4.350 -0.031 0.000 0.187 69 E C 0.431 177.075 176.600 0.072 0.000 1.081 69 E CA -0.265 56.155 56.400 0.033 0.000 0.929 69 E CB 0.063 29.784 29.700 0.035 0.000 1.086 69 E HN 0.514 nan 8.360 nan 0.000 0.462 70 A N 0.288 123.150 122.820 0.070 0.000 2.466 70 A HA -0.028 4.274 4.320 -0.031 0.000 0.238 70 A C 0.682 178.350 177.584 0.140 0.000 1.074 70 A CA -0.125 51.970 52.037 0.097 0.000 0.774 70 A CB 0.185 19.227 19.000 0.070 0.000 1.015 70 A HN 0.308 nan 8.150 nan 0.000 0.498 71 Y N 0.883 121.184 120.300 0.000 0.000 2.457 71 Y HA 0.322 4.854 4.550 -0.031 0.000 0.292 71 Y C 1.020 176.812 175.900 -0.181 0.000 1.125 71 Y CA 1.394 59.448 58.100 -0.076 0.000 1.254 71 Y CB 0.081 38.485 38.460 -0.093 0.000 1.012 71 Y HN 0.816 nan 8.280 nan 0.000 0.555 72 A N -1.702 121.118 122.820 -0.001 0.000 2.520 72 A HA 0.553 4.854 4.320 -0.031 0.000 0.298 72 A C 0.568 178.172 177.584 0.033 0.000 1.051 72 A CA -0.341 51.658 52.037 -0.064 0.000 0.690 72 A CB 0.649 19.638 19.000 -0.018 0.000 1.281 72 A HN 0.664 nan 8.150 nan 0.000 0.402 73 G N 0.513 109.334 108.800 0.035 0.000 2.160 73 G HA2 -0.045 3.896 3.960 -0.031 0.000 0.244 73 G HA3 -0.045 3.896 3.960 -0.031 0.000 0.244 73 G C 0.496 175.349 174.900 -0.079 0.000 1.022 73 G CA 0.745 45.874 45.100 0.049 0.000 0.741 73 G HN 1.985 nan 8.290 nan 0.000 0.508 74 S N -0.602 115.004 115.700 -0.155 0.000 2.533 74 S HA 0.288 4.740 4.470 -0.031 0.000 0.282 74 S C 1.478 175.806 174.600 -0.452 0.000 1.304 74 S CA 0.768 58.837 58.200 -0.218 0.000 1.063 74 S CB 1.065 64.137 63.200 -0.214 0.000 0.881 74 S HN 0.469 nan 8.310 nan 0.000 0.493 75 E N 3.731 123.769 120.200 -0.269 0.000 2.118 75 E HA -0.235 4.096 4.350 -0.031 0.000 0.195 75 E C 1.312 177.519 176.600 -0.655 0.000 0.992 75 E CA 1.458 57.673 56.400 -0.308 0.000 0.804 75 E CB -0.079 29.504 29.700 -0.195 0.000 0.741 75 E HN 0.758 nan 8.360 nan 0.000 0.458 76 N N 0.153 118.558 118.700 -0.491 0.000 2.166 76 N HA -0.176 4.545 4.740 -0.031 0.000 0.186 76 N C 1.720 176.996 175.510 -0.390 0.000 1.019 76 N CA 0.914 53.715 53.050 -0.415 0.000 0.856 76 N CB -0.517 37.812 38.487 -0.264 0.000 0.993 76 N HN 0.200 nan 8.380 nan 0.000 0.426 77 F N 1.793 121.369 119.950 -0.624 0.000 2.102 77 F HA -0.189 4.320 4.527 -0.030 0.000 0.298 77 F C 1.927 177.533 175.800 -0.324 0.000 1.105 77 F CA 1.177 58.824 58.000 -0.590 0.000 1.239 77 F CB -0.567 37.974 39.000 -0.765 0.000 0.991 77 F HN -0.101 nan 8.300 nan 0.000 0.474 78 Y N 0.223 120.353 120.300 -0.283 0.000 2.128 78 Y HA -0.253 4.278 4.550 -0.032 0.000 0.284 78 Y C 2.857 178.647 175.900 -0.184 0.000 1.154 78 Y CA 1.732 59.683 58.100 -0.248 0.000 1.149 78 Y CB -1.671 36.742 38.460 -0.080 0.000 0.976 78 Y HN 0.182 nan 8.280 nan 0.000 0.505 79 H N -0.927 118.101 119.070 -0.070 0.000 2.352 79 H HA -0.135 4.402 4.556 -0.032 0.000 0.299 79 H C 2.300 177.500 175.328 -0.214 0.000 1.097 79 H CA 1.419 57.397 56.048 -0.116 0.000 1.311 79 H CB -0.936 28.769 29.762 -0.094 0.000 1.377 79 H HN 0.310 nan 8.280 nan 0.000 0.504 80 L N 1.039 122.141 121.223 -0.201 0.000 2.093 80 L HA -0.093 4.228 4.340 -0.031 0.000 0.208 80 L C 2.322 178.935 176.870 -0.429 0.000 1.085 80 L CA 1.706 56.361 54.840 -0.308 0.000 0.755 80 L CB -0.488 41.386 42.059 -0.309 0.000 0.904 80 L HN 0.218 nan 8.230 nan 0.000 0.435 81 E N -0.613 119.256 120.200 -0.553 0.000 2.051 81 E HA -0.256 4.075 4.350 -0.031 0.000 0.192 81 E C 2.308 178.726 176.600 -0.303 0.000 0.991 81 E CA 1.094 57.195 56.400 -0.500 0.000 0.799 81 E CB -0.017 29.358 29.700 -0.542 0.000 0.748 81 E HN 0.454 nan 8.360 nan 0.000 0.449 82 R N -0.156 120.222 120.500 -0.203 0.000 2.122 82 R HA -0.161 4.160 4.340 -0.031 0.000 0.236 82 R C 2.554 178.757 176.300 -0.162 0.000 1.129 82 R CA 2.377 58.396 56.100 -0.135 0.000 0.925 82 R CB -0.830 29.425 30.300 -0.076 0.000 0.850 82 R HN 0.188 nan 8.270 nan 0.000 0.431 83 T N 0.501 114.950 114.554 -0.175 0.000 2.620 83 T HA -0.186 4.145 4.350 -0.031 0.000 0.267 83 T C 1.913 176.456 174.700 -0.262 0.000 1.044 83 T CA 1.874 63.863 62.100 -0.185 0.000 1.161 83 T CB -0.320 68.436 68.868 -0.187 0.000 0.862 83 T HN 0.027 nan 8.240 nan 0.000 0.438 84 V N 1.049 120.724 119.914 -0.398 0.000 2.427 84 V HA -0.168 3.933 4.120 -0.031 0.000 0.248 84 V C 2.576 178.470 176.094 -0.334 0.000 1.051 84 V CA 1.561 63.525 62.300 -0.561 0.000 1.048 84 V CB -0.681 30.623 31.823 -0.865 0.000 0.666 84 V HN 0.483 nan 8.190 nan 0.000 0.456 85 Q N -0.046 119.602 119.800 -0.253 0.000 2.020 85 Q HA -0.275 4.046 4.340 -0.031 0.000 0.202 85 Q C 2.389 178.304 176.000 -0.141 0.000 0.982 85 Q CA 2.168 57.868 55.803 -0.171 0.000 0.838 85 Q CB -0.221 28.431 28.738 -0.142 0.000 0.899 85 Q HN 0.768 nan 8.270 nan 0.000 0.423 86 E N 0.310 120.442 120.200 -0.114 0.000 2.110 86 E HA -0.200 4.131 4.350 -0.031 0.000 0.193 86 E C 1.654 178.228 176.600 -0.044 0.000 0.988 86 E CA 0.993 57.362 56.400 -0.052 0.000 0.804 86 E CB 0.070 29.749 29.700 -0.035 0.000 0.745 86 E HN 0.327 nan 8.360 nan 0.000 0.458 87 L N -1.006 120.189 121.223 -0.047 0.000 2.425 87 L HA 0.100 4.422 4.340 -0.031 0.000 0.215 87 L C 1.747 178.690 176.870 0.121 0.000 1.065 87 L CA -0.090 54.798 54.840 0.079 0.000 0.842 87 L CB 0.030 42.204 42.059 0.191 0.000 1.033 87 L HN 0.105 nan 8.230 nan 0.000 0.474 88 F N 0.367 120.131 119.950 -0.309 0.000 2.505 88 F HA 0.323 4.831 4.527 -0.032 0.000 0.289 88 F C 1.836 177.216 175.800 -0.700 0.000 1.101 88 F CA 0.301 58.089 58.000 -0.353 0.000 1.446 88 F CB -0.717 38.127 39.000 -0.259 0.000 1.123 88 F HN 0.118 nan 8.300 nan 0.000 0.564 89 G N 0.610 109.141 108.800 -0.449 0.000 2.225 89 G HA2 -0.294 3.648 3.960 -0.031 0.000 0.264 89 G HA3 -0.294 3.648 3.960 -0.031 0.000 0.264 89 G C -0.225 174.398 174.900 -0.462 0.000 1.060 89 G CA -0.319 44.505 45.100 -0.459 0.000 0.833 89 G HN 0.124 nan 8.290 nan 0.000 0.498 90 F N -0.215 119.645 119.950 -0.150 0.000 2.422 90 F HA 0.554 5.071 4.527 -0.017 0.000 0.333 90 F C 1.567 177.202 175.800 -0.274 0.000 1.095 90 F CA -0.971 56.916 58.000 -0.189 0.000 1.038 90 F CB 1.468 40.372 39.000 -0.160 0.000 1.156 90 F HN -0.046 nan 8.300 nan 0.000 0.483 91 K N 0.861 121.149 120.400 -0.187 0.000 2.007 91 K HA -0.003 4.298 4.320 -0.031 0.000 0.206 91 K C -0.049 176.216 176.600 -0.558 0.000 1.047 91 K CA 0.971 56.987 56.287 -0.450 0.000 0.937 91 K CB -0.054 31.987 32.500 -0.766 0.000 0.718 91 K HN 0.450 nan 8.250 nan 0.000 0.438 92 H N -0.653 118.233 119.070 -0.307 0.000 2.569 92 H HA 0.433 4.972 4.556 -0.028 0.000 0.357 92 H C -0.957 174.174 175.328 -0.328 0.000 1.153 92 H CA -0.923 54.770 56.048 -0.593 0.000 1.193 92 H CB 1.884 30.864 29.762 -1.303 0.000 1.602 92 H HN 0.038 nan 8.280 nan 0.000 0.523 93 I N 1.870 122.391 120.570 -0.081 0.000 2.569 93 I HA 0.268 4.420 4.170 -0.031 0.000 0.290 93 I C -1.279 174.986 176.117 0.246 0.000 1.088 93 I CA -0.839 60.457 61.300 -0.007 0.000 1.047 93 I CB 1.470 39.334 38.000 -0.227 0.000 1.237 93 I HN 0.227 nan 8.210 nan 0.000 0.421 94 V N 9.325 129.385 119.914 0.243 0.000 2.313 94 V HA 0.406 4.507 4.120 -0.031 0.000 0.278 94 V C -2.165 174.081 176.094 0.253 0.000 1.017 94 V CA -1.629 60.833 62.300 0.269 0.000 0.823 94 V CB 1.123 33.069 31.823 0.205 0.000 1.010 94 V HN 0.609 nan 8.190 nan 0.000 0.443 95 P HA 0.333 nan 4.420 nan 0.000 0.272 95 P C -0.149 177.271 177.300 0.200 0.000 1.223 95 P CA 0.178 63.442 63.100 0.274 0.000 0.784 95 P CB 0.702 32.578 31.700 0.294 0.000 0.923 96 T N -2.808 111.847 114.554 0.168 0.000 2.841 96 T HA 0.345 4.676 4.350 -0.031 0.000 0.296 96 T C 0.944 175.736 174.700 0.153 0.000 1.166 96 T CA -0.421 61.777 62.100 0.163 0.000 1.007 96 T CB 0.947 69.888 68.868 0.121 0.000 1.253 96 T HN 0.564 nan 8.240 nan 0.000 0.511 97 H N -0.032 119.048 119.070 0.016 0.000 2.512 97 H HA 0.349 4.887 4.556 -0.031 0.000 0.279 97 H C 0.263 175.583 175.328 -0.014 0.000 0.999 97 H CA 0.125 56.175 56.048 0.004 0.000 1.283 97 H CB 0.337 30.102 29.762 0.006 0.000 1.421 97 H HN 0.659 nan 8.280 nan 0.000 0.554 98 Q N -1.045 118.191 119.800 -0.939 0.000 2.456 98 Q HA 0.420 4.741 4.340 -0.031 0.000 0.284 98 Q C 0.814 176.619 176.000 -0.326 0.000 1.061 98 Q CA -0.356 55.055 55.803 -0.653 0.000 0.799 98 Q CB 2.473 30.711 28.738 -0.834 0.000 1.445 98 Q HN 0.250 nan 8.270 nan 0.000 0.411 99 G N 0.743 109.406 108.800 -0.229 0.000 2.480 99 G HA2 -0.322 3.619 3.960 -0.031 0.000 0.216 99 G HA3 -0.322 3.619 3.960 -0.031 0.000 0.216 99 G C 1.237 176.074 174.900 -0.106 0.000 1.200 99 G CA 1.257 46.264 45.100 -0.155 0.000 0.782 99 G HN 0.550 nan 8.290 nan 0.000 0.554 100 R N 0.889 121.333 120.500 -0.093 0.000 2.154 100 R HA -0.054 4.267 4.340 -0.031 0.000 0.248 100 R C 2.542 178.840 176.300 -0.003 0.000 1.155 100 R CA 1.928 58.007 56.100 -0.035 0.000 0.979 100 R CB -0.960 29.327 30.300 -0.021 0.000 0.869 100 R HN 0.319 nan 8.270 nan 0.000 0.452 101 G N -1.116 107.673 108.800 -0.019 0.000 2.421 101 G HA2 -0.117 3.824 3.960 -0.031 0.000 0.217 101 G HA3 -0.117 3.824 3.960 -0.031 0.000 0.217 101 G C 1.467 176.386 174.900 0.032 0.000 1.143 101 G CA 0.508 45.663 45.100 0.092 0.000 0.784 101 G HN 0.454 nan 8.290 nan 0.000 0.541 102 A N 0.855 123.668 122.820 -0.013 0.000 1.929 102 A HA 0.092 4.394 4.320 -0.031 0.000 0.216 102 A C 2.101 179.666 177.584 -0.032 0.000 1.176 102 A CA 1.701 53.727 52.037 -0.019 0.000 0.628 102 A CB -0.255 18.725 19.000 -0.034 0.000 0.816 102 A HN 0.417 nan 8.150 nan 0.000 0.444 103 E N -0.269 119.922 120.200 -0.016 0.000 2.051 103 E HA -0.197 4.134 4.350 -0.031 0.000 0.192 103 E C 1.798 178.408 176.600 0.017 0.000 0.991 103 E CA 1.387 57.790 56.400 0.005 0.000 0.799 103 E CB -0.211 29.514 29.700 0.041 0.000 0.748 103 E HN 0.632 nan 8.360 nan 0.000 0.449 104 N N 0.111 118.828 118.700 0.028 0.000 2.381 104 N HA -0.108 4.613 4.740 -0.031 0.000 0.182 104 N C 1.451 176.960 175.510 -0.001 0.000 1.025 104 N CA 0.246 53.321 53.050 0.042 0.000 0.888 104 N CB 0.095 38.622 38.487 0.066 0.000 0.965 104 N HN 0.021 nan 8.380 nan 0.000 0.438 105 L N -0.129 121.068 121.223 -0.043 0.000 2.240 105 L HA 0.102 4.423 4.340 -0.031 0.000 0.211 105 L C 1.636 178.443 176.870 -0.104 0.000 1.106 105 L CA 0.966 55.748 54.840 -0.097 0.000 0.793 105 L CB -0.361 41.639 42.059 -0.099 0.000 0.927 105 L HN 0.210 nan 8.230 nan 0.000 0.446 106 L N -1.705 119.447 121.223 -0.118 0.000 2.068 106 L HA -0.031 4.290 4.340 -0.031 0.000 0.204 106 L C 2.565 179.364 176.870 -0.117 0.000 1.076 106 L CA 1.956 56.660 54.840 -0.226 0.000 0.753 106 L CB -0.885 40.964 42.059 -0.350 0.000 0.910 106 L HN 0.280 nan 8.230 nan 0.000 0.439 107 S N -0.940 114.769 115.700 0.014 0.000 2.382 107 S HA -0.214 4.237 4.470 -0.031 0.000 0.228 107 S C 1.834 176.487 174.600 0.089 0.000 1.027 107 S CA 1.405 59.684 58.200 0.133 0.000 0.991 107 S CB -0.297 63.001 63.200 0.163 0.000 0.823 107 S HN 0.689 nan 8.310 nan 0.000 0.469 108 Q N -0.625 119.199 119.800 0.041 0.000 2.365 108 Q HA 0.219 4.540 4.340 -0.031 0.000 0.203 108 Q C 0.793 176.799 176.000 0.010 0.000 0.929 108 Q CA 0.189 56.013 55.803 0.034 0.000 0.948 108 Q CB 0.308 29.062 28.738 0.028 0.000 1.043 108 Q HN 0.419 nan 8.270 nan 0.000 0.505 109 L N -2.120 119.098 121.223 -0.009 0.000 2.854 109 L HA 0.269 4.590 4.340 -0.031 0.000 0.249 109 L C 1.222 178.099 176.870 0.011 0.000 1.091 109 L CA 0.565 55.394 54.840 -0.019 0.000 0.935 109 L CB 0.702 42.721 42.059 -0.067 0.000 1.367 109 L HN -0.012 nan 8.230 nan 0.000 0.524 110 A N -0.961 121.877 122.820 0.029 0.000 2.469 110 A HA 0.522 4.823 4.320 -0.031 0.000 0.245 110 A C 0.394 178.137 177.584 0.265 0.000 1.221 110 A CA -0.014 52.102 52.037 0.133 0.000 0.946 110 A CB 0.073 19.055 19.000 -0.029 0.000 1.049 110 A HN 0.131 nan 8.150 nan 0.000 0.529 111 I N 0.000 120.676 120.570 0.176 0.000 2.498 111 I HA 0.346 4.497 4.170 -0.031 0.000 0.290 111 I C -0.398 175.752 176.117 0.055 0.000 1.032 111 I CA -0.605 60.758 61.300 0.105 0.000 1.073 111 I CB 2.293 40.331 38.000 0.062 0.000 1.251 111 I HN -0.050 nan 8.210 nan 0.000 0.426 112 K N 6.258 126.674 120.400 0.026 0.000 2.138 112 K HA 0.515 4.816 4.320 -0.031 0.000 0.263 112 K C -2.526 174.060 176.600 -0.023 0.000 0.965 112 K CA -1.687 54.607 56.287 0.012 0.000 0.868 112 K CB 1.486 33.996 32.500 0.017 0.000 1.083 112 K HN 0.163 nan 8.250 nan 0.000 0.443 113 P HA -0.049 nan 4.420 nan 0.000 0.265 113 P C 0.388 177.642 177.300 -0.077 0.000 1.187 113 P CA 0.846 63.923 63.100 -0.039 0.000 0.766 113 P CB 0.546 32.235 31.700 -0.018 0.000 0.820 114 G N 0.859 109.585 108.800 -0.122 0.000 2.245 114 G HA2 -0.281 3.660 3.960 -0.031 0.000 0.264 114 G HA3 -0.281 3.660 3.960 -0.031 0.000 0.264 114 G C 0.187 174.887 174.900 -0.333 0.000 0.985 114 G CA -0.122 44.859 45.100 -0.198 0.000 0.625 114 G HN 0.601 nan 8.290 nan 0.000 0.536 115 Q N -0.397 119.249 119.800 -0.258 0.000 2.394 115 Q HA 0.504 4.825 4.340 -0.031 0.000 0.248 115 Q C -0.172 175.580 176.000 -0.414 0.000 0.992 115 Q CA -0.127 55.520 55.803 -0.260 0.000 0.888 115 Q CB 0.487 29.159 28.738 -0.109 0.000 1.257 115 Q HN 0.486 nan 8.270 nan 0.000 0.462 116 Y N -0.492 119.681 120.300 -0.212 0.000 2.432 116 Y HA 0.502 5.033 4.550 -0.032 0.000 0.322 116 Y C 0.115 175.776 175.900 -0.398 0.000 1.246 116 Y CA -0.908 57.007 58.100 -0.309 0.000 1.268 116 Y CB 0.889 39.217 38.460 -0.220 0.000 1.276 116 Y HN 0.227 nan 8.280 nan 0.000 0.499 117 V N 1.076 120.777 119.914 -0.355 0.000 2.709 117 V HA 0.853 4.954 4.120 -0.031 0.000 0.308 117 V C -0.701 175.259 176.094 -0.224 0.000 1.062 117 V CA -0.955 61.075 62.300 -0.450 0.000 0.901 117 V CB 1.624 33.034 31.823 -0.690 0.000 1.003 117 V HN 0.908 nan 8.190 nan 0.000 0.425 118 A N 2.750 125.503 122.820 -0.111 0.000 2.386 118 A HA 1.046 5.347 4.320 -0.031 0.000 0.311 118 A C -0.061 177.554 177.584 0.052 0.000 1.068 118 A CA 0.085 52.109 52.037 -0.022 0.000 0.743 118 A CB 2.040 21.016 19.000 -0.040 0.000 1.258 118 A HN 1.417 nan 8.150 nan 0.000 0.429 119 G N 0.150 108.994 108.800 0.073 0.000 2.561 119 G HA2 0.443 4.384 3.960 -0.031 0.000 0.310 119 G HA3 0.443 4.384 3.960 -0.031 0.000 0.310 119 G C -0.165 174.781 174.900 0.077 0.000 1.292 119 G CA 0.146 45.307 45.100 0.103 0.000 0.811 119 G HN 0.839 nan 8.290 nan 0.000 0.482 120 N N -1.305 117.439 118.700 0.074 0.000 2.388 120 N HA 0.221 4.942 4.740 -0.031 0.000 0.176 120 N C 0.501 176.053 175.510 0.069 0.000 1.062 120 N CA 0.382 53.459 53.050 0.045 0.000 0.895 120 N CB 0.415 38.911 38.487 0.014 0.000 1.018 120 N HN 0.373 nan 8.380 nan 0.000 0.456 121 M N 0.353 120.016 119.600 0.105 0.000 2.326 121 M HA 0.316 4.778 4.480 -0.031 0.000 0.306 121 M C -0.915 175.492 176.300 0.178 0.000 1.054 121 M CA -1.060 54.324 55.300 0.141 0.000 0.922 121 M CB 1.433 34.111 32.600 0.130 0.000 1.632 121 M HN 0.044 nan 8.290 nan 0.000 0.436 135 A N -1.279 121.510 122.820 -0.051 0.000 2.572 135 A HA 0.796 5.097 4.320 -0.031 0.000 0.295 135 A C -1.306 176.151 177.584 -0.211 0.000 1.072 135 A CA -0.442 51.469 52.037 -0.210 0.000 0.691 135 A CB 1.877 20.706 19.000 -0.285 0.000 1.291 135 A HN 1.669 nan 8.150 nan 0.000 0.404 136 V N 0.852 120.500 119.914 -0.444 0.000 2.409 136 V HA 0.504 4.606 4.120 -0.031 0.000 0.291 136 V C -1.158 174.629 176.094 -0.512 0.000 1.020 136 V CA -0.306 61.819 62.300 -0.293 0.000 0.848 136 V CB 0.837 32.511 31.823 -0.249 0.000 0.990 136 V HN 0.656 nan 8.190 nan 0.000 0.430 137 F N 3.592 123.499 119.950 -0.072 0.000 2.371 137 F HA 0.529 5.036 4.527 -0.032 0.000 0.363 137 F C 0.248 175.978 175.800 -0.116 0.000 1.122 137 F CA -0.596 57.300 58.000 -0.175 0.000 1.129 137 F CB 1.530 40.233 39.000 -0.495 0.000 1.173 137 F HN 0.250 nan 8.300 nan 0.000 0.489 138 V N 2.337 122.257 119.914 0.010 0.000 2.370 138 V HA 0.181 4.283 4.120 -0.031 0.000 0.283 138 V C -0.435 175.673 176.094 0.023 0.000 1.023 138 V CA -0.876 61.434 62.300 0.016 0.000 0.857 138 V CB 1.478 33.280 31.823 -0.035 0.000 0.985 138 V HN 0.564 nan 8.190 nan 0.000 0.443 139 D N 4.376 124.804 120.400 0.048 0.000 2.441 139 D HA 0.288 4.909 4.640 -0.031 0.000 0.221 139 D C 0.980 177.314 176.300 0.058 0.000 1.156 139 D CA -0.313 53.732 54.000 0.074 0.000 0.896 139 D CB 0.671 41.554 40.800 0.139 0.000 1.028 139 D HN 0.644 nan 8.370 nan 0.000 0.509 140 I N 1.502 122.091 120.570 0.031 0.000 3.861 140 I HA 0.271 4.422 4.170 -0.031 0.000 0.329 140 I C 0.111 176.225 176.117 -0.005 0.000 1.321 140 I CA -0.511 60.794 61.300 0.008 0.000 1.126 140 I CB 0.245 38.241 38.000 -0.007 0.000 1.018 140 I HN 0.105 nan 8.210 nan 0.000 0.407 141 V N 3.534 123.440 119.914 -0.014 0.000 2.811 141 V HA 0.140 4.241 4.120 -0.031 0.000 0.302 141 V C 0.881 176.922 176.094 -0.087 0.000 1.063 141 V CA -0.298 61.966 62.300 -0.060 0.000 1.088 141 V CB 0.770 32.539 31.823 -0.090 0.000 0.982 141 V HN 0.739 nan 8.190 nan 0.000 0.485 142 R N 3.861 124.311 120.500 -0.084 0.000 2.698 142 R HA 0.073 4.394 4.340 -0.031 0.000 0.266 142 R C 0.562 176.785 176.300 -0.127 0.000 1.026 142 R CA 0.061 56.117 56.100 -0.073 0.000 1.102 142 R CB 0.081 30.349 30.300 -0.053 0.000 0.978 142 R HN 0.674 nan 8.270 nan 0.000 0.436 143 D N 2.117 122.479 120.400 -0.064 0.000 2.228 143 D HA -0.173 4.448 4.640 -0.031 0.000 0.203 143 D C 1.023 177.303 176.300 -0.034 0.000 0.988 143 D CA 1.643 55.636 54.000 -0.012 0.000 0.864 143 D CB 0.109 40.944 40.800 0.059 0.000 0.928 143 D HN 0.687 nan 8.370 nan 0.000 0.469 144 E N 0.670 120.837 120.200 -0.055 0.000 2.208 144 E HA -0.050 4.282 4.350 -0.031 0.000 0.193 144 E C 2.147 178.701 176.600 -0.077 0.000 0.988 144 E CA 0.612 56.987 56.400 -0.041 0.000 0.828 144 E CB -0.009 29.672 29.700 -0.031 0.000 0.763 144 E HN 0.178 nan 8.360 nan 0.000 0.478 145 A N 1.460 124.183 122.820 -0.161 0.000 1.958 145 A HA -0.249 4.052 4.320 -0.031 0.000 0.221 145 A C 1.585 179.078 177.584 -0.152 0.000 1.178 145 A CA 1.633 53.550 52.037 -0.199 0.000 0.642 145 A CB -0.730 18.091 19.000 -0.299 0.000 0.816 145 A HN 0.309 nan 8.150 nan 0.000 0.453 146 H N -0.762 118.295 119.070 -0.021 0.000 2.555 146 H HA 0.051 4.589 4.556 -0.031 0.000 0.269 146 H C -0.237 175.074 175.328 -0.027 0.000 0.988 146 H CA 0.746 56.782 56.048 -0.020 0.000 1.178 146 H CB -0.020 29.739 29.762 -0.005 0.000 1.373 146 H HN 0.399 nan 8.280 nan 0.000 0.588 147 D N 0.419 120.852 120.400 0.055 0.000 2.454 147 D HA 0.289 4.910 4.640 -0.031 0.000 0.225 147 D C 1.018 177.312 176.300 -0.009 0.000 1.081 147 D CA -0.209 53.806 54.000 0.025 0.000 0.864 147 D CB 1.180 41.993 40.800 0.022 0.000 1.040 147 D HN 0.111 nan 8.370 nan 0.000 0.517 148 A N 3.034 125.845 122.820 -0.014 0.000 1.902 148 A HA -0.050 4.251 4.320 -0.031 0.000 0.217 148 A C 1.935 179.504 177.584 -0.026 0.000 1.181 148 A CA 1.710 53.724 52.037 -0.037 0.000 0.623 148 A CB -0.427 18.550 19.000 -0.039 0.000 0.818 148 A HN 0.582 nan 8.150 nan 0.000 0.443 149 G N -1.155 107.639 108.800 -0.011 0.000 2.572 149 G HA2 0.221 4.162 3.960 -0.031 0.000 0.216 149 G HA3 0.221 4.162 3.960 -0.031 0.000 0.216 149 G C 0.588 175.482 174.900 -0.009 0.000 1.133 149 G CA -0.105 44.991 45.100 -0.005 0.000 0.791 149 G HN 0.379 nan 8.290 nan 0.000 0.538 150 L N 1.821 123.036 121.223 -0.013 0.000 2.315 150 L HA 0.194 4.515 4.340 -0.031 0.000 0.283 150 L C -0.199 176.657 176.870 -0.024 0.000 1.089 150 L CA -0.625 54.206 54.840 -0.014 0.000 0.833 150 L CB 0.928 42.981 42.059 -0.011 0.000 1.170 150 L HN 0.028 nan 8.230 nan 0.000 0.442 151 N N 5.957 124.646 118.700 -0.018 0.000 2.605 151 N HA 0.225 4.946 4.740 -0.031 0.000 0.258 151 N C -0.743 174.755 175.510 -0.021 0.000 1.156 151 N CA -0.188 52.849 53.050 -0.022 0.000 1.008 151 N CB 0.052 38.532 38.487 -0.012 0.000 1.354 151 N HN 0.536 nan 8.380 nan 0.000 0.509 152 I N -0.333 120.217 120.570 -0.033 0.000 2.569 152 I HA 0.773 4.925 4.170 -0.031 0.000 0.296 152 I C -0.246 175.843 176.117 -0.047 0.000 1.028 152 I CA -1.108 60.178 61.300 -0.023 0.000 1.082 152 I CB 2.005 39.996 38.000 -0.015 0.000 1.264 152 I HN 0.210 nan 8.210 nan 0.000 0.429 153 A N 4.556 127.366 122.820 -0.017 0.000 2.286 153 A HA 0.667 4.968 4.320 -0.031 0.000 0.286 153 A C -0.129 177.475 177.584 0.032 0.000 1.097 153 A CA -0.418 51.581 52.037 -0.064 0.000 0.821 153 A CB -0.248 18.765 19.000 0.022 0.000 1.076 153 A HN 0.952 nan 8.150 nan 0.000 0.490 154 F N -0.663 119.205 119.950 -0.137 0.000 2.943 154 F HA -0.213 4.297 4.527 -0.028 0.000 0.258 154 F C 1.331 177.053 175.800 -0.129 0.000 0.995 154 F CA 1.131 59.044 58.000 -0.143 0.000 0.896 154 F CB -1.464 37.474 39.000 -0.104 0.000 0.821 154 F HN 0.813 nan 8.300 nan 0.000 0.828 155 K N 0.405 120.760 120.400 -0.076 0.000 2.360 155 K HA -0.036 4.265 4.320 -0.031 0.000 0.201 155 K C 2.147 178.701 176.600 -0.076 0.000 1.046 155 K CA 1.041 57.280 56.287 -0.079 0.000 0.945 155 K CB -0.306 32.120 32.500 -0.124 0.000 0.750 155 K HN 0.607 nan 8.250 nan 0.000 0.464 156 G N 0.262 109.024 108.800 -0.064 0.000 2.712 156 G HA2 -0.101 3.840 3.960 -0.031 0.000 0.212 156 G HA3 -0.101 3.840 3.960 -0.031 0.000 0.212 156 G C -0.144 174.738 174.900 -0.030 0.000 1.142 156 G CA -0.162 44.907 45.100 -0.051 0.000 0.789 156 G HN 0.214 nan 8.290 nan 0.000 0.535 157 D N 0.353 120.749 120.400 -0.007 0.000 2.506 157 D HA 0.083 4.704 4.640 -0.031 0.000 0.234 157 D C 0.649 176.929 176.300 -0.033 0.000 1.143 157 D CA 0.263 54.253 54.000 -0.017 0.000 0.871 157 D CB 1.223 42.018 40.800 -0.009 0.000 1.190 157 D HN 0.073 nan 8.370 nan 0.000 0.459 158 I N 1.267 121.819 120.570 -0.030 0.000 2.575 158 I HA -0.027 4.124 4.170 -0.031 0.000 0.285 158 I C 0.670 176.770 176.117 -0.029 0.000 1.085 158 I CA -0.290 60.995 61.300 -0.024 0.000 1.403 158 I CB 0.772 38.766 38.000 -0.009 0.000 1.409 158 I HN 0.259 nan 8.210 nan 0.000 0.557 159 D N 5.412 125.795 120.400 -0.028 0.000 2.336 159 D HA 0.134 4.756 4.640 -0.031 0.000 0.249 159 D C 1.025 177.309 176.300 -0.027 0.000 1.213 159 D CA -0.076 53.907 54.000 -0.027 0.000 0.870 159 D CB 0.770 41.556 40.800 -0.023 0.000 1.076 159 D HN 0.399 nan 8.370 nan 0.000 0.483 160 L N 3.361 124.566 121.223 -0.030 0.000 2.127 160 L HA -0.190 4.131 4.340 -0.031 0.000 0.211 160 L C 2.092 178.942 176.870 -0.034 0.000 1.089 160 L CA 1.177 55.998 54.840 -0.032 0.000 0.757 160 L CB -0.202 41.837 42.059 -0.033 0.000 0.899 160 L HN 0.486 nan 8.230 nan 0.000 0.434 161 K N -0.031 120.352 120.400 -0.029 0.000 2.025 161 K HA -0.158 4.143 4.320 -0.031 0.000 0.207 161 K C 2.069 178.650 176.600 -0.033 0.000 1.049 161 K CA 1.078 57.349 56.287 -0.028 0.000 0.933 161 K CB -0.127 32.361 32.500 -0.020 0.000 0.714 161 K HN 0.164 nan 8.250 nan 0.000 0.438 162 K N 0.689 121.071 120.400 -0.030 0.000 2.152 162 K HA -0.141 4.161 4.320 -0.031 0.000 0.206 162 K C 2.076 178.645 176.600 -0.052 0.000 1.048 162 K CA 0.906 57.173 56.287 -0.033 0.000 0.933 162 K CB -0.151 32.337 32.500 -0.020 0.000 0.721 162 K HN 0.040 nan 8.250 nan 0.000 0.447 163 L N 1.412 122.603 121.223 -0.053 0.000 2.005 163 L HA -0.175 4.147 4.340 -0.031 0.000 0.207 163 L C 2.307 179.119 176.870 -0.097 0.000 1.072 163 L CA 1.804 56.602 54.840 -0.071 0.000 0.744 163 L CB -0.851 41.174 42.059 -0.057 0.000 0.895 163 L HN 0.067 nan 8.230 nan 0.000 0.433 164 Q N -0.015 119.735 119.800 -0.082 0.000 2.077 164 Q HA -0.284 4.038 4.340 -0.031 0.000 0.206 164 Q C 2.383 178.334 176.000 -0.082 0.000 0.989 164 Q CA 2.508 58.260 55.803 -0.085 0.000 0.853 164 Q CB -0.349 28.358 28.738 -0.051 0.000 0.907 164 Q HN 0.549 nan 8.270 nan 0.000 0.418 165 K N -0.320 120.039 120.400 -0.069 0.000 2.097 165 K HA -0.191 4.110 4.320 -0.031 0.000 0.206 165 K C 1.988 178.528 176.600 -0.101 0.000 1.049 165 K CA 1.384 57.630 56.287 -0.068 0.000 0.933 165 K CB -0.242 32.225 32.500 -0.055 0.000 0.717 165 K HN 0.325 nan 8.250 nan 0.000 0.442 166 L N 1.599 122.746 121.223 -0.126 0.000 2.027 166 L HA -0.108 4.213 4.340 -0.031 0.000 0.206 166 L C 2.156 178.910 176.870 -0.193 0.000 1.074 166 L CA 1.293 56.019 54.840 -0.190 0.000 0.745 166 L CB -0.254 41.687 42.059 -0.197 0.000 0.898 166 L HN 0.189 nan 8.230 nan 0.000 0.433 167 I N -0.161 120.309 120.570 -0.167 0.000 2.118 167 I HA -0.344 3.807 4.170 -0.031 0.000 0.241 167 I C 2.151 178.206 176.117 -0.104 0.000 1.070 167 I CA 1.804 63.000 61.300 -0.173 0.000 1.327 167 I CB -0.766 37.063 38.000 -0.285 0.000 1.034 167 I HN 0.363 nan 8.210 nan 0.000 0.405 168 D N 0.800 121.151 120.400 -0.082 0.000 2.077 168 D HA -0.185 4.436 4.640 -0.031 0.000 0.193 168 D C 2.106 178.382 176.300 -0.041 0.000 0.989 168 D CA 1.594 55.572 54.000 -0.036 0.000 0.831 168 D CB -0.347 40.437 40.800 -0.026 0.000 0.979 168 D HN 0.528 nan 8.370 nan 0.000 0.449 169 E N 0.551 120.711 120.200 -0.066 0.000 2.110 169 E HA -0.164 4.168 4.350 -0.031 0.000 0.193 169 E C 1.625 178.189 176.600 -0.061 0.000 0.988 169 E CA 0.963 57.328 56.400 -0.059 0.000 0.804 169 E CB -0.114 29.547 29.700 -0.065 0.000 0.745 169 E HN 0.113 nan 8.360 nan 0.000 0.458 170 K N 0.111 120.445 120.400 -0.110 0.000 2.354 170 K HA 0.201 4.502 4.320 -0.031 0.000 0.194 170 K C 0.366 176.963 176.600 -0.004 0.000 1.045 170 K CA 0.614 56.859 56.287 -0.070 0.000 1.026 170 K CB 1.249 33.612 32.500 -0.228 0.000 0.866 170 K HN 0.273 nan 8.250 nan 0.000 0.530 171 G N 0.412 109.203 108.800 -0.016 0.000 2.722 171 G HA2 -0.107 3.834 3.960 -0.031 0.000 0.686 171 G HA3 -0.107 3.834 3.960 -0.031 0.000 0.686 171 G C 0.725 175.649 174.900 0.041 0.000 1.282 171 G CA -0.479 44.638 45.100 0.029 0.000 0.817 171 G HN 0.185 nan 8.290 nan 0.000 0.605 172 A N 0.518 123.385 122.820 0.078 0.000 2.009 172 A HA -0.069 4.232 4.320 -0.031 0.000 0.222 172 A C 1.867 179.505 177.584 0.090 0.000 1.175 172 A CA 2.537 54.637 52.037 0.105 0.000 0.651 172 A CB -0.284 18.816 19.000 0.167 0.000 0.815 172 A HN 1.620 nan 8.150 nan 0.000 0.459 173 E N -1.843 118.406 120.200 0.081 0.000 2.789 173 E HA 0.190 4.521 4.350 -0.031 0.000 0.208 173 E C -0.094 176.555 176.600 0.081 0.000 0.988 173 E CA -0.096 56.353 56.400 0.081 0.000 1.092 173 E CB -0.409 29.335 29.700 0.072 0.000 1.066 173 E HN 0.613 nan 8.360 nan 0.000 0.465 174 N N 0.562 119.321 118.700 0.097 0.000 2.236 174 N HA 0.268 4.989 4.740 -0.031 0.000 0.196 174 N C -0.674 174.958 175.510 0.204 0.000 1.114 174 N CA 0.010 53.145 53.050 0.143 0.000 0.859 174 N CB 0.722 39.326 38.487 0.195 0.000 0.982 174 N HN 0.144 nan 8.380 nan 0.000 0.493 175 I N 0.360 121.004 120.570 0.124 0.000 2.410 175 I HA 0.293 4.444 4.170 -0.031 0.000 0.286 175 I C 0.822 176.979 176.117 0.068 0.000 1.009 175 I CA -0.447 60.903 61.300 0.084 0.000 1.111 175 I CB 1.662 39.684 38.000 0.036 0.000 1.262 175 I HN -0.011 nan 8.210 nan 0.000 0.443 176 A N 6.947 129.771 122.820 0.007 0.000 1.851 176 A HA -0.046 4.255 4.320 -0.031 0.000 0.216 176 A C 0.342 178.091 177.584 0.275 0.000 1.195 176 A CA 1.889 53.973 52.037 0.079 0.000 0.622 176 A CB -0.190 18.758 19.000 -0.087 0.000 0.831 176 A HN 0.773 nan 8.150 nan 0.000 0.444 177 Y N -4.904 115.474 120.300 0.131 0.000 2.852 177 Y HA 0.634 5.166 4.550 -0.031 0.000 0.350 177 Y C -1.312 174.669 175.900 0.136 0.000 1.272 177 Y CA -2.171 56.029 58.100 0.167 0.000 1.086 177 Y CB 0.369 39.028 38.460 0.333 0.000 1.408 177 Y HN -0.021 nan 8.280 nan 0.000 0.447 178 I N 2.011 122.794 120.570 0.355 0.000 2.354 178 I HA 0.316 4.467 4.170 -0.031 0.000 0.292 178 I C -0.562 175.820 176.117 0.442 0.000 0.989 178 I CA -1.061 60.394 61.300 0.258 0.000 1.188 178 I CB 1.083 39.182 38.000 0.166 0.000 1.342 178 I HN 0.849 nan 8.210 nan 0.000 0.457 179 C N 8.019 127.535 119.300 0.359 0.000 2.239 179 C HA 0.501 4.943 4.460 -0.031 0.000 0.323 179 C C 0.040 175.197 174.990 0.278 0.000 1.205 179 C CA -0.548 58.713 59.018 0.405 0.000 1.584 179 C CB -0.804 27.172 27.740 0.392 0.000 2.201 179 C HN 0.620 nan 8.230 nan 0.000 0.475 180 L N 5.907 127.312 121.223 0.302 0.000 2.276 180 L HA 0.529 4.850 4.340 -0.031 0.000 0.286 180 L C 0.519 177.433 176.870 0.073 0.000 1.024 180 L CA -0.124 54.795 54.840 0.131 0.000 0.826 180 L CB 1.223 43.308 42.059 0.045 0.000 1.211 180 L HN 0.802 nan 8.230 nan 0.000 0.422 181 A N 4.838 127.691 122.820 0.056 0.000 2.276 181 A HA 0.604 4.905 4.320 -0.031 0.000 0.300 181 A C -0.421 177.159 177.584 -0.007 0.000 1.235 181 A CA -0.456 51.619 52.037 0.062 0.000 0.867 181 A CB 0.744 19.802 19.000 0.096 0.000 1.137 181 A HN 0.502 nan 8.150 nan 0.000 0.527 182 V N 1.761 121.669 119.914 -0.010 0.000 2.409 182 V HA 0.689 4.790 4.120 -0.031 0.000 0.290 182 V C 0.247 176.385 176.094 0.074 0.000 1.017 182 V CA -0.129 62.156 62.300 -0.024 0.000 0.841 182 V CB 0.258 31.990 31.823 -0.152 0.000 1.003 182 V HN 0.991 nan 8.190 nan 0.000 0.426 183 T N 1.910 116.535 114.554 0.119 0.000 2.726 183 T HA 0.508 4.840 4.350 -0.031 0.000 0.294 183 T C 0.254 175.005 174.700 0.084 0.000 1.013 183 T CA -0.160 61.999 62.100 0.098 0.000 0.996 183 T CB 1.822 70.788 68.868 0.164 0.000 1.016 183 T HN 1.209 nan 8.240 nan 0.000 0.529 184 V N 1.373 121.315 119.914 0.047 0.000 2.439 184 V HA 0.334 4.435 4.120 -0.031 0.000 0.282 184 V C 0.591 176.742 176.094 0.094 0.000 1.039 184 V CA -0.876 61.460 62.300 0.059 0.000 0.913 184 V CB 0.851 32.688 31.823 0.023 0.000 0.983 184 V HN 0.939 nan 8.190 nan 0.000 0.460 185 N N 4.712 123.492 118.700 0.133 0.000 2.683 185 N HA 0.161 4.883 4.740 -0.031 0.000 0.256 185 N C -0.555 175.032 175.510 0.128 0.000 1.270 185 N CA -0.072 53.090 53.050 0.188 0.000 0.954 185 N CB -0.957 37.657 38.487 0.213 0.000 1.289 185 N HN 0.666 nan 8.380 nan 0.000 0.508 186 L N -3.826 117.422 121.223 0.041 0.000 2.334 186 L HA 0.818 5.139 4.340 -0.031 0.000 0.273 186 L C 0.827 177.600 176.870 -0.161 0.000 1.013 186 L CA -1.160 53.649 54.840 -0.052 0.000 0.816 186 L CB 1.165 43.210 42.059 -0.024 0.000 1.278 186 L HN -0.083 nan 8.230 nan 0.000 0.431 187 A N 1.478 124.057 122.820 -0.401 0.000 2.826 187 A HA 0.136 4.437 4.320 -0.031 0.000 0.274 187 A C 1.428 178.884 177.584 -0.214 0.000 1.443 187 A CA 1.266 53.006 52.037 -0.494 0.000 0.833 187 A CB -2.449 16.397 19.000 -0.256 0.000 1.023 187 A HN 2.817 nan 8.150 nan 0.000 0.600 188 G N -2.280 106.522 108.800 0.004 0.000 2.295 188 G HA2 0.410 4.351 3.960 -0.031 0.000 0.287 188 G HA3 0.410 4.351 3.960 -0.031 0.000 0.287 188 G C 1.147 175.852 174.900 -0.324 0.000 1.055 188 G CA 1.046 46.258 45.100 0.188 0.000 0.922 188 G HN 3.161 nan 8.290 nan 0.000 0.503 189 G N -1.477 107.295 108.800 -0.046 0.000 2.780 189 G HA2 0.249 4.190 3.960 -0.031 0.000 0.364 189 G HA3 0.249 4.190 3.960 -0.031 0.000 0.364 189 G C -0.410 174.452 174.900 -0.064 0.000 1.045 189 G CA 0.091 45.233 45.100 0.069 0.000 1.202 189 G HN 0.878 nan 8.290 nan 0.000 0.534 190 Q N 1.820 121.551 119.800 -0.115 0.000 2.256 190 Q HA 0.537 4.858 4.340 -0.031 0.000 0.257 190 Q C -1.995 173.848 176.000 -0.262 0.000 0.936 190 Q CA -1.791 53.847 55.803 -0.275 0.000 0.903 190 Q CB 2.493 31.106 28.738 -0.209 0.000 1.263 190 Q HN 0.480 nan 8.270 nan 0.000 0.440 191 P HA 0.222 nan 4.420 nan 0.000 0.276 191 P C -0.621 176.669 177.300 -0.018 0.000 1.261 191 P CA -0.416 62.520 63.100 -0.274 0.000 0.800 191 P CB 0.896 32.244 31.700 -0.588 0.000 1.066 192 V N 0.554 120.549 119.914 0.134 0.000 2.483 192 V HA 0.227 4.329 4.120 -0.031 0.000 0.297 192 V C 0.654 176.851 176.094 0.171 0.000 1.027 192 V CA -0.588 61.788 62.300 0.126 0.000 0.855 192 V CB 1.178 32.974 31.823 -0.046 0.000 0.995 192 V HN 0.714 nan 8.190 nan 0.000 0.424 193 S N 4.409 120.122 115.700 0.021 0.000 2.579 193 S HA 0.242 4.693 4.470 -0.031 0.000 0.275 193 S C 0.993 175.431 174.600 -0.270 0.000 1.345 193 S CA -0.242 57.672 58.200 -0.477 0.000 1.031 193 S CB 0.924 63.569 63.200 -0.924 0.000 0.892 193 S HN 0.730 nan 8.310 nan 0.000 0.529 194 M N 2.365 121.780 119.600 -0.307 0.000 2.229 194 M HA 0.072 4.533 4.480 -0.031 0.000 0.264 194 M C 2.028 178.222 176.300 -0.177 0.000 1.063 194 M CA 1.861 57.041 55.300 -0.199 0.000 1.114 194 M CB -1.058 31.393 32.600 -0.248 0.000 1.387 194 M HN 0.935 nan 8.290 nan 0.000 0.420 195 A N 0.179 122.890 122.820 -0.183 0.000 1.902 195 A HA -0.210 4.091 4.320 -0.031 0.000 0.217 195 A C 2.137 179.614 177.584 -0.178 0.000 1.181 195 A CA 2.021 53.962 52.037 -0.161 0.000 0.623 195 A CB -1.289 17.626 19.000 -0.141 0.000 0.818 195 A HN 0.744 nan 8.150 nan 0.000 0.443 196 N N -0.680 117.915 118.700 -0.175 0.000 2.120 196 N HA -0.143 4.578 4.740 -0.031 0.000 0.188 196 N C 1.879 177.317 175.510 -0.120 0.000 1.024 196 N CA 1.664 54.637 53.050 -0.129 0.000 0.852 196 N CB -0.175 38.249 38.487 -0.105 0.000 1.003 196 N HN 0.538 nan 8.380 nan 0.000 0.424 197 M N 0.166 119.686 119.600 -0.133 0.000 2.175 197 M HA -0.088 4.374 4.480 -0.031 0.000 0.264 197 M C 2.396 178.536 176.300 -0.265 0.000 1.063 197 M CA 1.059 56.317 55.300 -0.071 0.000 1.119 197 M CB -0.148 32.481 32.600 0.049 0.000 1.377 197 M HN 0.106 nan 8.290 nan 0.000 0.415 198 R N 0.328 120.513 120.500 -0.526 0.000 2.090 198 R HA -0.044 4.277 4.340 -0.031 0.000 0.228 198 R C 2.185 178.281 176.300 -0.341 0.000 1.110 198 R CA 1.229 56.839 56.100 -0.817 0.000 0.973 198 R CB -0.118 29.714 30.300 -0.781 0.000 0.869 198 R HN 0.342 nan 8.270 nan 0.000 0.440 199 A N 0.368 123.064 122.820 -0.207 0.000 1.835 199 A HA -0.133 4.168 4.320 -0.031 0.000 0.215 199 A C 2.211 179.757 177.584 -0.063 0.000 1.199 199 A CA 1.640 53.611 52.037 -0.110 0.000 0.615 199 A CB -0.891 18.056 19.000 -0.089 0.000 0.838 199 A HN 0.184 nan 8.150 nan 0.000 0.444 200 V N 0.547 120.434 119.914 -0.045 0.000 2.324 200 V HA -0.325 3.776 4.120 -0.031 0.000 0.250 200 V C 2.720 178.831 176.094 0.028 0.000 1.060 200 V CA 2.690 64.992 62.300 0.004 0.000 1.042 200 V CB -0.963 30.881 31.823 0.036 0.000 0.650 200 V HN 0.747 nan 8.190 nan 0.000 0.450 201 R N 0.665 121.184 120.500 0.031 0.000 2.088 201 R HA -0.179 4.142 4.340 -0.031 0.000 0.232 201 R C 2.195 178.524 176.300 0.049 0.000 1.136 201 R CA 2.121 58.262 56.100 0.069 0.000 0.926 201 R CB -0.831 29.546 30.300 0.129 0.000 0.837 201 R HN 0.532 nan 8.270 nan 0.000 0.429 202 E N 0.773 120.983 120.200 0.018 0.000 2.045 202 E HA -0.298 4.033 4.350 -0.031 0.000 0.212 202 E C 2.104 178.734 176.600 0.050 0.000 1.039 202 E CA 1.941 58.356 56.400 0.025 0.000 0.860 202 E CB -0.954 28.744 29.700 -0.002 0.000 0.776 202 E HN 0.437 nan 8.360 nan 0.000 0.467 203 L N 1.035 122.279 121.223 0.035 0.000 1.971 203 L HA -0.257 4.064 4.340 -0.031 0.000 0.215 203 L C 2.880 179.801 176.870 0.086 0.000 1.072 203 L CA 2.878 57.749 54.840 0.053 0.000 0.758 203 L CB -0.733 41.327 42.059 0.001 0.000 0.889 203 L HN 0.372 nan 8.230 nan 0.000 0.433 204 T N -2.587 111.996 114.554 0.049 0.000 2.759 204 T HA -0.184 4.147 4.350 -0.031 0.000 0.269 204 T C 1.752 176.519 174.700 0.111 0.000 1.042 204 T CA 1.107 63.245 62.100 0.064 0.000 1.140 204 T CB -0.753 68.146 68.868 0.052 0.000 0.864 204 T HN 0.448 nan 8.240 nan 0.000 0.455 205 A N 1.178 124.056 122.820 0.096 0.000 2.119 205 A HA 0.537 4.839 4.320 -0.031 0.000 0.217 205 A C 2.703 180.337 177.584 0.083 0.000 1.153 205 A CA 1.333 53.419 52.037 0.081 0.000 0.692 205 A CB -1.069 17.969 19.000 0.064 0.000 0.799 205 A HN 0.760 nan 8.150 nan 0.000 0.458 206 A N -0.572 122.315 122.820 0.112 0.000 1.872 206 A HA -0.090 4.211 4.320 -0.031 0.000 0.214 206 A C 1.820 179.393 177.584 -0.018 0.000 1.187 206 A CA 1.610 53.682 52.037 0.059 0.000 0.614 206 A CB -0.716 18.340 19.000 0.093 0.000 0.826 206 A HN 0.587 nan 8.150 nan 0.000 0.442 207 H N -1.111 117.970 119.070 0.019 0.000 2.547 207 H HA 0.341 4.877 4.556 -0.033 0.000 0.266 207 H C 1.554 176.899 175.328 0.029 0.000 0.988 207 H CA 0.360 56.420 56.048 0.021 0.000 1.147 207 H CB -0.041 29.733 29.762 0.019 0.000 1.365 207 H HN 0.631 nan 8.280 nan 0.000 0.589 208 G N 0.549 109.425 108.800 0.126 0.000 2.155 208 G HA2 -0.317 3.624 3.960 -0.031 0.000 0.257 208 G HA3 -0.317 3.624 3.960 -0.031 0.000 0.257 208 G C 0.328 175.287 174.900 0.100 0.000 0.983 208 G CA 0.193 45.347 45.100 0.090 0.000 0.676 208 G HN 0.392 nan 8.290 nan 0.000 0.528 209 I N 0.378 121.018 120.570 0.117 0.000 2.692 209 I HA 0.194 4.345 4.170 -0.031 0.000 0.284 209 I C 0.934 177.101 176.117 0.083 0.000 1.159 209 I CA 0.179 61.543 61.300 0.107 0.000 1.423 209 I CB 0.657 38.711 38.000 0.090 0.000 1.380 209 I HN 0.011 nan 8.210 nan 0.000 0.580 210 K N 4.390 124.855 120.400 0.109 0.000 2.172 210 K HA 0.529 4.830 4.320 -0.031 0.000 0.276 210 K C -1.155 175.478 176.600 0.055 0.000 1.013 210 K CA -0.462 55.848 56.287 0.038 0.000 0.913 210 K CB 1.691 34.277 32.500 0.143 0.000 1.055 210 K HN 0.255 nan 8.250 nan 0.000 0.461 211 V N 4.672 124.488 119.914 -0.164 0.000 2.531 211 V HA 0.441 4.542 4.120 -0.031 0.000 0.301 211 V C -1.278 174.578 176.094 -0.397 0.000 1.034 211 V CA -0.744 61.520 62.300 -0.059 0.000 0.865 211 V CB 0.894 32.757 31.823 0.068 0.000 0.995 211 V HN 0.551 nan 8.190 nan 0.000 0.424 212 F N 4.216 124.254 119.950 0.147 0.000 2.507 212 F HA 0.650 5.160 4.527 -0.027 0.000 0.325 212 F C -0.412 175.577 175.800 0.316 0.000 1.116 212 F CA -0.783 57.252 58.000 0.059 0.000 0.930 212 F CB 1.671 40.547 39.000 -0.207 0.000 1.146 212 F HN 0.313 nan 8.300 nan 0.000 0.447 213 Y N 1.050 121.554 120.300 0.340 0.000 2.352 213 Y HA 0.239 4.769 4.550 -0.035 0.000 0.326 213 Y C 0.189 176.260 175.900 0.285 0.000 1.166 213 Y CA -1.822 56.468 58.100 0.317 0.000 1.182 213 Y CB 1.093 39.794 38.460 0.402 0.000 1.216 213 Y HN 0.421 nan 8.280 nan 0.000 0.474 214 D N 1.715 122.342 120.400 0.378 0.000 2.479 214 D HA 0.332 4.953 4.640 -0.031 0.000 0.218 214 D C 0.410 176.868 176.300 0.264 0.000 1.131 214 D CA -0.217 53.937 54.000 0.256 0.000 0.916 214 D CB 0.467 41.380 40.800 0.189 0.000 1.022 214 D HN 0.566 nan 8.370 nan 0.000 0.515 215 A N 3.027 126.051 122.820 0.340 0.000 2.261 215 A HA 0.013 4.314 4.320 -0.031 0.000 0.208 215 A C 1.934 179.674 177.584 0.259 0.000 1.223 215 A CA 0.277 52.559 52.037 0.407 0.000 0.833 215 A CB -0.471 18.865 19.000 0.559 0.000 0.830 215 A HN 0.556 nan 8.150 nan 0.000 0.483 216 T N 0.485 115.131 114.554 0.153 0.000 2.685 216 T HA -0.182 4.149 4.350 -0.031 0.000 0.268 216 T C 1.379 176.141 174.700 0.103 0.000 1.034 216 T CA 1.692 63.843 62.100 0.085 0.000 1.149 216 T CB -0.160 68.730 68.868 0.036 0.000 0.860 216 T HN 0.608 nan 8.240 nan 0.000 0.449 217 R N 0.475 121.051 120.500 0.128 0.000 2.748 217 R HA 0.245 4.566 4.340 -0.031 0.000 0.395 217 R C 1.864 178.272 176.300 0.180 0.000 1.128 217 R CA -0.112 56.076 56.100 0.145 0.000 1.042 217 R CB -0.304 30.080 30.300 0.139 0.000 1.392 217 R HN 0.547 nan 8.270 nan 0.000 0.582 218 C N -2.186 117.236 119.300 0.202 0.000 2.419 218 C HA 0.011 4.452 4.460 -0.031 0.000 0.283 218 C C 2.044 177.140 174.990 0.177 0.000 1.373 218 C CA 0.028 59.155 59.018 0.181 0.000 1.781 218 C CB -0.703 27.202 27.740 0.275 0.000 1.886 218 C HN 0.238 nan 8.230 nan 0.000 0.520 219 V N 1.169 121.215 119.914 0.219 0.000 2.649 219 V HA -0.101 4.000 4.120 -0.031 0.000 0.248 219 V C 2.804 179.014 176.094 0.193 0.000 1.054 219 V CA 1.998 64.432 62.300 0.223 0.000 1.073 219 V CB -0.842 31.146 31.823 0.275 0.000 0.699 219 V HN 0.694 nan 8.190 nan 0.000 0.463 220 E N 1.092 121.405 120.200 0.189 0.000 2.072 220 E HA -0.272 4.059 4.350 -0.031 0.000 0.190 220 E C 2.021 178.794 176.600 0.287 0.000 0.982 220 E CA 1.671 58.177 56.400 0.177 0.000 0.803 220 E CB -0.124 29.711 29.700 0.225 0.000 0.755 220 E HN 0.659 nan 8.360 nan 0.000 0.453 221 N N 0.215 119.091 118.700 0.292 0.000 2.084 221 N HA -0.169 4.552 4.740 -0.031 0.000 0.190 221 N C 1.782 177.436 175.510 0.240 0.000 1.030 221 N CA 1.866 55.097 53.050 0.302 0.000 0.849 221 N CB -0.224 38.349 38.487 0.142 0.000 1.012 221 N HN 0.263 nan 8.380 nan 0.000 0.423 222 A N -0.287 122.624 122.820 0.152 0.000 1.892 222 A HA -0.234 4.067 4.320 -0.031 0.000 0.218 222 A C 2.155 179.816 177.584 0.128 0.000 1.188 222 A CA 1.699 53.800 52.037 0.107 0.000 0.631 222 A CB -1.388 17.686 19.000 0.123 0.000 0.822 222 A HN 0.643 nan 8.150 nan 0.000 0.447 223 Y N -0.592 119.735 120.300 0.045 0.000 2.165 223 Y HA -0.229 4.303 4.550 -0.030 0.000 0.286 223 Y C 1.911 177.796 175.900 -0.025 0.000 1.155 223 Y CA 1.901 59.985 58.100 -0.027 0.000 1.164 223 Y CB -0.511 37.816 38.460 -0.221 0.000 0.978 223 Y HN 0.264 nan 8.280 nan 0.000 0.513 224 F N -0.166 119.740 119.950 -0.072 0.000 2.102 224 F HA -0.208 4.298 4.527 -0.034 0.000 0.298 224 F C 2.411 178.201 175.800 -0.017 0.000 1.105 224 F CA 1.654 59.567 58.000 -0.146 0.000 1.239 224 F CB -0.824 38.078 39.000 -0.163 0.000 0.991 224 F HN 0.038 nan 8.300 nan 0.000 0.474 225 I N 0.101 120.828 120.570 0.261 0.000 2.142 225 I HA -0.355 3.796 4.170 -0.031 0.000 0.240 225 I C 2.540 178.704 176.117 0.078 0.000 1.078 225 I CA 1.667 63.065 61.300 0.163 0.000 1.343 225 I CB -0.455 37.454 38.000 -0.152 0.000 1.046 225 I HN 0.076 nan 8.210 nan 0.000 0.405 226 K N 0.836 121.247 120.400 0.018 0.000 2.152 226 K HA -0.255 4.046 4.320 -0.031 0.000 0.206 226 K C 2.073 178.678 176.600 0.008 0.000 1.048 226 K CA 1.731 58.060 56.287 0.070 0.000 0.933 226 K CB -0.063 32.472 32.500 0.060 0.000 0.721 226 K HN 0.314 nan 8.250 nan 0.000 0.447 227 E N -0.403 119.711 120.200 -0.144 0.000 2.140 227 E HA -0.099 4.232 4.350 -0.031 0.000 0.191 227 E C 1.611 178.228 176.600 0.029 0.000 0.973 227 E CA 0.706 57.009 56.400 -0.160 0.000 0.829 227 E CB 0.331 29.741 29.700 -0.483 0.000 0.781 227 E HN 0.448 nan 8.360 nan 0.000 0.466 228 Q N -0.298 119.592 119.800 0.150 0.000 2.431 228 Q HA 0.111 4.432 4.340 -0.031 0.000 0.244 228 Q C 0.082 176.273 176.000 0.318 0.000 0.880 228 Q CA -0.066 55.900 55.803 0.272 0.000 0.954 228 Q CB 0.809 29.774 28.738 0.378 0.000 1.105 228 Q HN 0.047 nan 8.270 nan 0.000 0.558 229 E N 2.946 123.336 120.200 0.317 0.000 2.003 229 E HA -0.007 4.324 4.350 -0.031 0.000 0.279 229 E C -0.423 176.357 176.600 0.299 0.000 1.132 229 E CA -0.208 56.315 56.400 0.206 0.000 0.888 229 E CB 0.470 30.204 29.700 0.058 0.000 1.056 229 E HN 0.019 nan 8.360 nan 0.000 0.399 230 Q N 3.242 123.130 119.800 0.146 0.000 2.339 230 Q HA -0.118 4.203 4.340 -0.031 0.000 0.308 230 Q C 0.493 176.500 176.000 0.011 0.000 1.097 230 Q CA 1.578 57.420 55.803 0.066 0.000 1.007 230 Q CB 0.351 29.106 28.738 0.029 0.000 1.051 230 Q HN 0.942 nan 8.270 nan 0.000 0.381 231 G N 3.847 112.591 108.800 -0.093 0.000 2.428 231 G HA2 -0.235 3.706 3.960 -0.031 0.000 0.199 231 G HA3 -0.235 3.706 3.960 -0.031 0.000 0.199 231 G C 0.189 174.701 174.900 -0.647 0.000 1.005 231 G CA 0.056 44.924 45.100 -0.387 0.000 0.671 231 G HN 0.590 nan 8.290 nan 0.000 0.485 232 F N 1.918 121.861 119.950 -0.011 0.000 2.695 232 F HA 0.339 4.841 4.527 -0.043 0.000 0.303 232 F C 2.013 177.801 175.800 -0.020 0.000 1.091 232 F CA 0.812 58.808 58.000 -0.007 0.000 1.300 232 F CB 0.359 39.365 39.000 0.010 0.000 1.071 232 F HN 0.145 nan 8.300 nan 0.000 0.578 233 E N 0.591 120.841 120.200 0.082 0.000 2.169 233 E HA -0.244 4.087 4.350 -0.031 0.000 0.202 233 E C 1.133 177.722 176.600 -0.019 0.000 1.016 233 E CA 1.589 58.003 56.400 0.024 0.000 0.817 233 E CB -0.392 29.305 29.700 -0.005 0.000 0.736 233 E HN 0.322 nan 8.360 nan 0.000 0.462 234 N N 0.102 118.787 118.700 -0.025 0.000 2.230 234 N HA 0.054 4.776 4.740 -0.031 0.000 0.202 234 N C -0.403 175.100 175.510 -0.012 0.000 1.119 234 N CA 0.109 53.136 53.050 -0.038 0.000 0.851 234 N CB 0.597 39.056 38.487 -0.046 0.000 0.990 234 N HN 0.099 nan 8.380 nan 0.000 0.497 235 K N 1.044 121.468 120.400 0.039 0.000 2.172 235 K HA 0.273 4.574 4.320 -0.031 0.000 0.276 235 K C 0.228 176.883 176.600 0.092 0.000 1.013 235 K CA -0.244 56.098 56.287 0.091 0.000 0.913 235 K CB 1.719 34.343 32.500 0.206 0.000 1.055 235 K HN -0.140 nan 8.250 nan 0.000 0.461 236 S N 2.174 117.926 115.700 0.087 0.000 2.569 236 S HA 0.000 4.451 4.470 -0.031 0.000 0.274 236 S C 1.861 176.556 174.600 0.159 0.000 1.353 236 S CA -0.500 57.765 58.200 0.108 0.000 1.023 236 S CB 0.285 63.551 63.200 0.110 0.000 0.876 236 S HN 0.414 nan 8.310 nan 0.000 0.540 237 I N 1.917 122.612 120.570 0.207 0.000 2.252 237 I HA -0.152 4.000 4.170 -0.031 0.000 0.245 237 I C 2.506 178.742 176.117 0.199 0.000 1.102 237 I CA 1.503 62.941 61.300 0.230 0.000 1.385 237 I CB -1.835 36.340 38.000 0.290 0.000 1.064 237 I HN 0.729 nan 8.210 nan 0.000 0.414 238 A N 0.546 123.482 122.820 0.193 0.000 1.902 238 A HA -0.224 4.077 4.320 -0.031 0.000 0.217 238 A C 2.269 179.969 177.584 0.193 0.000 1.181 238 A CA 1.675 53.829 52.037 0.196 0.000 0.623 238 A CB -0.605 18.502 19.000 0.179 0.000 0.818 238 A HN 0.414 nan 8.150 nan 0.000 0.443 239 E N -0.259 120.036 120.200 0.158 0.000 2.051 239 E HA -0.154 4.177 4.350 -0.031 0.000 0.192 239 E C 1.861 178.551 176.600 0.150 0.000 0.991 239 E CA 1.413 57.896 56.400 0.138 0.000 0.799 239 E CB -0.279 29.487 29.700 0.110 0.000 0.748 239 E HN 0.711 nan 8.360 nan 0.000 0.449 240 I N 0.137 120.794 120.570 0.145 0.000 2.179 240 I HA -0.283 3.868 4.170 -0.031 0.000 0.242 240 I C 2.285 178.425 176.117 0.038 0.000 1.088 240 I CA 0.734 62.083 61.300 0.081 0.000 1.357 240 I CB -0.364 37.663 38.000 0.044 0.000 1.051 240 I HN 0.024 nan 8.210 nan 0.000 0.409 241 V N 0.544 120.505 119.914 0.078 0.000 2.231 241 V HA -0.368 3.734 4.120 -0.031 0.000 0.248 241 V C 2.612 178.752 176.094 0.077 0.000 1.054 241 V CA 2.331 64.662 62.300 0.051 0.000 1.015 241 V CB -0.935 30.991 31.823 0.173 0.000 0.638 241 V HN 0.490 nan 8.190 nan 0.000 0.444 242 H N 0.089 119.203 119.070 0.074 0.000 2.321 242 H HA -0.224 4.333 4.556 0.002 0.000 0.295 242 H C 2.425 177.717 175.328 -0.061 0.000 1.102 242 H CA 2.477 58.554 56.048 0.048 0.000 1.266 242 H CB -0.052 29.732 29.762 0.037 0.000 1.363 242 H HN 0.611 nan 8.280 nan 0.000 0.492 243 E N -0.375 119.890 120.200 0.107 0.000 2.107 243 E HA -0.116 4.215 4.350 -0.031 0.000 0.191 243 E C 2.530 179.038 176.600 -0.154 0.000 0.982 243 E CA 0.536 56.900 56.400 -0.059 0.000 0.809 243 E CB 0.072 29.793 29.700 0.034 0.000 0.756 243 E HN 0.424 nan 8.360 nan 0.000 0.459 244 M N -0.157 119.376 119.600 -0.110 0.000 2.088 244 M HA -0.207 4.254 4.480 -0.031 0.000 0.256 244 M C 1.600 177.821 176.300 -0.131 0.000 1.071 244 M CA 1.647 56.865 55.300 -0.137 0.000 1.097 244 M CB -0.358 31.988 32.600 -0.423 0.000 1.315 244 M HN 0.144 nan 8.290 nan 0.000 0.406 245 F N -0.020 119.912 119.950 -0.030 0.000 2.771 245 F HA -0.039 4.467 4.527 -0.035 0.000 0.299 245 F C 2.559 178.099 175.800 -0.433 0.000 1.177 245 F CA 0.834 58.689 58.000 -0.241 0.000 1.450 245 F CB -1.027 37.740 39.000 -0.388 0.000 1.114 245 F HN 0.239 nan 8.300 nan 0.000 0.587 246 S N -1.472 114.028 115.700 -0.333 0.000 2.496 246 S HA -0.113 4.338 4.470 -0.031 0.000 0.224 246 S C 1.119 175.435 174.600 -0.474 0.000 0.996 246 S CA 0.378 58.308 58.200 -0.450 0.000 0.927 246 S CB -0.694 62.211 63.200 -0.491 0.000 0.774 246 S HN 0.356 nan 8.310 nan 0.000 0.524 247 Y N 2.359 122.629 120.300 -0.050 0.000 2.532 247 Y HA 0.714 5.241 4.550 -0.039 0.000 0.283 247 Y C 0.845 176.640 175.900 -0.174 0.000 1.181 247 Y CA -0.881 57.198 58.100 -0.035 0.000 1.256 247 Y CB -0.602 37.908 38.460 0.084 0.000 1.112 247 Y HN 0.464 nan 8.280 nan 0.000 0.521 248 A N -0.793 121.899 122.820 -0.214 0.000 2.527 248 A HA 0.530 4.831 4.320 -0.031 0.000 0.293 248 A C 0.148 177.668 177.584 -0.106 0.000 1.117 248 A CA -0.618 51.219 52.037 -0.334 0.000 0.723 248 A CB 1.109 19.648 19.000 -0.768 0.000 1.313 248 A HN 0.099 nan 8.150 nan 0.000 0.411 249 D N -0.118 120.090 120.400 -0.320 0.000 2.333 249 D HA 0.345 4.966 4.640 -0.031 0.000 0.208 249 D C 0.835 177.015 176.300 -0.200 0.000 0.984 249 D CA 1.833 55.601 54.000 -0.387 0.000 0.873 249 D CB 0.858 41.103 40.800 -0.925 0.000 0.935 249 D HN 0.956 nan 8.370 nan 0.000 0.521 250 G N -0.523 108.147 108.800 -0.216 0.000 2.317 250 G HA2 0.371 4.312 3.960 -0.031 0.000 0.293 250 G HA3 0.371 4.312 3.960 -0.031 0.000 0.293 250 G C -1.428 173.415 174.900 -0.095 0.000 1.287 250 G CA -0.218 44.620 45.100 -0.436 0.000 0.850 250 G HN 0.270 nan 8.290 nan 0.000 0.515 251 C N -1.643 117.541 119.300 -0.194 0.000 3.321 251 C HA 0.988 5.429 4.460 -0.031 0.000 0.329 251 C C -0.103 174.904 174.990 0.029 0.000 1.394 251 C CA 0.037 59.109 59.018 0.090 0.000 1.291 251 C CB 1.246 29.097 27.740 0.186 0.000 1.606 251 C HN 1.907 nan 8.230 nan 0.000 0.463 252 T N -0.424 114.180 114.554 0.084 0.000 2.861 252 T HA 0.723 5.054 4.350 -0.031 0.000 0.287 252 T C -0.918 173.777 174.700 -0.008 0.000 1.003 252 T CA -0.337 61.772 62.100 0.015 0.000 0.977 252 T CB 1.633 70.495 68.868 -0.010 0.000 0.996 252 T HN 1.259 nan 8.240 nan 0.000 0.448 253 M N 2.698 122.174 119.600 -0.207 0.000 2.386 253 M HA 0.545 5.006 4.480 -0.031 0.000 0.293 253 M C -0.686 175.404 176.300 -0.351 0.000 1.120 253 M CA -0.579 54.547 55.300 -0.289 0.000 0.909 253 M CB 2.263 34.550 32.600 -0.521 0.000 1.661 253 M HN 0.809 nan 8.290 nan 0.000 0.452 254 S N 2.805 118.387 115.700 -0.196 0.000 2.411 254 S HA 0.416 4.867 4.470 -0.031 0.000 0.294 254 S C 1.076 175.566 174.600 -0.183 0.000 1.115 254 S CA -0.024 58.066 58.200 -0.183 0.000 1.071 254 S CB 0.782 63.912 63.200 -0.117 0.000 0.967 254 S HN 0.949 nan 8.310 nan 0.000 0.488 255 G N 4.451 113.119 108.800 -0.220 0.000 2.448 255 G HA2 -0.156 3.785 3.960 -0.031 0.000 0.219 255 G HA3 -0.156 3.785 3.960 -0.031 0.000 0.219 255 G C 1.265 176.108 174.900 -0.094 0.000 1.127 255 G CA 0.385 45.390 45.100 -0.157 0.000 0.766 255 G HN 0.791 nan 8.290 nan 0.000 0.552 256 K N -0.163 120.180 120.400 -0.095 0.000 2.442 256 K HA -0.070 4.232 4.320 -0.031 0.000 0.199 256 K C 1.822 178.390 176.600 -0.053 0.000 1.044 256 K CA 0.887 57.129 56.287 -0.074 0.000 0.941 256 K CB 0.047 32.500 32.500 -0.078 0.000 0.759 256 K HN 0.208 nan 8.250 nan 0.000 0.472 257 K N 0.271 120.643 120.400 -0.046 0.000 3.956 257 K HA 0.059 4.360 4.320 -0.031 0.000 0.194 257 K C 1.221 177.835 176.600 0.023 0.000 1.153 257 K CA 0.344 56.617 56.287 -0.023 0.000 1.676 257 K CB -0.243 32.234 32.500 -0.039 0.000 2.322 257 K HN -0.209 nan 8.250 nan 0.000 0.493 258 D N 0.095 120.532 120.400 0.061 0.000 2.371 258 D HA -0.051 4.570 4.640 -0.031 0.000 0.221 258 D C 0.666 177.030 176.300 0.107 0.000 0.986 258 D CA 0.559 54.636 54.000 0.127 0.000 0.899 258 D CB -0.137 40.773 40.800 0.184 0.000 0.902 258 D HN 0.192 nan 8.370 nan 0.000 0.530 259 C N -0.150 119.180 119.300 0.049 0.000 2.626 259 C HA 0.196 4.637 4.460 -0.031 0.000 0.266 259 C C 1.433 176.397 174.990 -0.043 0.000 1.317 259 C CA -0.320 58.709 59.018 0.019 0.000 1.716 259 C CB -1.308 26.439 27.740 0.011 0.000 1.819 259 C HN 0.423 nan 8.230 nan 0.000 0.578 260 L N -0.150 121.041 121.223 -0.053 0.000 3.717 260 L HA -0.173 4.148 4.340 -0.031 0.000 0.414 260 L C 0.117 176.920 176.870 -0.112 0.000 1.228 260 L CA 0.109 54.890 54.840 -0.097 0.000 0.918 260 L CB -2.202 39.748 42.059 -0.181 0.000 1.865 260 L HN 0.435 nan 8.230 nan 0.000 0.922 261 V N -5.178 114.678 119.914 -0.097 0.000 3.074 261 V HA 0.497 4.598 4.120 -0.031 0.000 0.314 261 V C 0.813 176.850 176.094 -0.094 0.000 1.117 261 V CA -0.224 62.005 62.300 -0.117 0.000 1.014 261 V CB 1.975 33.727 31.823 -0.120 0.000 1.057 261 V HN 0.194 nan 8.190 nan 0.000 0.438 262 N N 0.971 119.610 118.700 -0.102 0.000 2.299 262 N HA 0.455 5.176 4.740 -0.031 0.000 0.187 262 N C -0.041 175.427 175.510 -0.069 0.000 1.099 262 N CA 0.721 53.728 53.050 -0.073 0.000 0.867 262 N CB 0.258 38.710 38.487 -0.059 0.000 0.974 262 N HN 0.825 nan 8.380 nan 0.000 0.477 263 I N -5.283 115.240 120.570 -0.078 0.000 3.066 263 I HA 0.763 4.914 4.170 -0.031 0.000 0.307 263 I C -0.296 175.774 176.117 -0.078 0.000 1.366 263 I CA -1.160 60.098 61.300 -0.071 0.000 0.972 263 I CB 1.771 39.745 38.000 -0.044 0.000 1.307 263 I HN -0.036 nan 8.210 nan 0.000 0.470 264 G N 0.654 109.401 108.800 -0.087 0.000 2.619 264 G HA2 0.512 4.454 3.960 -0.031 0.000 0.686 264 G HA3 0.512 4.454 3.960 -0.031 0.000 0.686 264 G C -0.622 174.194 174.900 -0.141 0.000 1.256 264 G CA -0.183 44.870 45.100 -0.078 0.000 0.826 264 G HN 2.092 nan 8.290 nan 0.000 0.619 265 G N -1.200 107.516 108.800 -0.140 0.000 2.488 265 G HA2 1.037 4.978 3.960 -0.031 0.000 0.301 265 G HA3 1.037 4.978 3.960 -0.031 0.000 0.301 265 G C -1.028 173.783 174.900 -0.149 0.000 1.339 265 G CA 0.496 45.425 45.100 -0.284 0.000 0.803 265 G HN 2.242 nan 8.290 nan 0.000 0.482 266 F N -2.198 117.735 119.950 -0.029 0.000 2.770 266 F HA 0.797 5.305 4.527 -0.032 0.000 0.313 266 F C -1.834 173.947 175.800 -0.033 0.000 1.154 266 F CA -1.524 56.463 58.000 -0.022 0.000 0.923 266 F CB 1.541 40.516 39.000 -0.042 0.000 1.301 266 F HN 0.637 nan 8.300 nan 0.000 0.449 267 L N 2.104 123.490 121.223 0.271 0.000 2.333 267 L HA 0.845 5.166 4.340 -0.031 0.000 0.280 267 L C -1.336 175.595 176.870 0.102 0.000 1.004 267 L CA -0.295 54.618 54.840 0.121 0.000 0.820 267 L CB 1.325 43.403 42.059 0.032 0.000 1.247 267 L HN 0.946 nan 8.230 nan 0.000 0.416 268 C N 5.873 125.160 119.300 -0.021 0.000 2.456 268 C HA 0.948 5.389 4.460 -0.031 0.000 0.325 268 C C -0.195 174.619 174.990 -0.293 0.000 1.217 268 C CA -0.667 58.224 59.018 -0.210 0.000 1.687 268 C CB 1.004 28.481 27.740 -0.438 0.000 2.270 268 C HN 0.873 nan 8.230 nan 0.000 0.499 269 M N 1.823 121.331 119.600 -0.153 0.000 2.683 269 M HA 0.558 5.019 4.480 -0.031 0.000 0.274 269 M C -0.223 176.070 176.300 -0.011 0.000 1.272 269 M CA -0.589 54.715 55.300 0.008 0.000 0.833 269 M CB 0.520 33.239 32.600 0.199 0.000 1.708 269 M HN 0.247 nan 8.290 nan 0.000 0.463 270 N N -0.219 118.528 118.700 0.079 0.000 2.463 270 N HA 0.079 4.801 4.740 -0.031 0.000 0.183 270 N C -0.829 174.732 175.510 0.085 0.000 1.064 270 N CA 0.374 53.415 53.050 -0.015 0.000 0.879 270 N CB 0.360 38.898 38.487 0.085 0.000 1.148 270 N HN 0.895 nan 8.380 nan 0.000 0.451 271 D N 1.301 121.822 120.400 0.203 0.000 2.349 271 D HA 0.006 4.627 4.640 -0.031 0.000 0.266 271 D C 0.584 177.086 176.300 0.337 0.000 1.293 271 D CA 0.170 54.312 54.000 0.237 0.000 0.926 271 D CB 0.583 41.504 40.800 0.201 0.000 1.090 271 D HN -0.013 nan 8.370 nan 0.000 0.502 272 D N 2.678 123.281 120.400 0.338 0.000 2.149 272 D HA -0.201 4.420 4.640 -0.031 0.000 0.194 272 D C 1.404 177.813 176.300 0.181 0.000 1.001 272 D CA 1.430 55.601 54.000 0.284 0.000 0.849 272 D CB 0.328 41.254 40.800 0.211 0.000 0.939 272 D HN 0.611 nan 8.370 nan 0.000 0.449 273 E N -0.405 119.886 120.200 0.151 0.000 2.028 273 E HA -0.125 4.206 4.350 -0.031 0.000 0.190 273 E C 2.120 178.774 176.600 0.089 0.000 0.984 273 E CA 0.503 56.960 56.400 0.097 0.000 0.800 273 E CB -0.171 29.582 29.700 0.090 0.000 0.758 273 E HN 0.246 nan 8.360 nan 0.000 0.448 274 M N 0.301 119.979 119.600 0.130 0.000 2.106 274 M HA -0.187 4.275 4.480 -0.031 0.000 0.259 274 M C 2.118 178.499 176.300 0.135 0.000 1.068 274 M CA 1.371 56.744 55.300 0.123 0.000 1.100 274 M CB -0.120 32.578 32.600 0.164 0.000 1.351 274 M HN 0.144 nan 8.290 nan 0.000 0.404 275 F N 0.390 120.325 119.950 -0.025 0.000 2.102 275 F HA -0.185 4.325 4.527 -0.027 0.000 0.298 275 F C 2.386 178.121 175.800 -0.109 0.000 1.105 275 F CA 1.909 59.846 58.000 -0.106 0.000 1.239 275 F CB -0.866 37.907 39.000 -0.377 0.000 0.991 275 F HN 0.084 nan 8.300 nan 0.000 0.474 276 S N -0.668 114.919 115.700 -0.188 0.000 2.356 276 S HA -0.210 4.241 4.470 -0.031 0.000 0.223 276 S C 2.304 176.797 174.600 -0.178 0.000 1.032 276 S CA 1.353 59.389 58.200 -0.273 0.000 1.005 276 S CB -0.773 62.337 63.200 -0.148 0.000 0.867 276 S HN 0.539 nan 8.310 nan 0.000 0.449 277 S N 1.495 117.145 115.700 -0.083 0.000 2.365 277 S HA -0.169 4.282 4.470 -0.031 0.000 0.225 277 S C 2.058 176.609 174.600 -0.083 0.000 1.039 277 S CA 1.465 59.630 58.200 -0.058 0.000 1.033 277 S CB -0.588 62.603 63.200 -0.015 0.000 0.887 277 S HN 0.523 nan 8.310 nan 0.000 0.447 278 A N 1.486 124.257 122.820 -0.082 0.000 1.873 278 A HA -0.190 4.111 4.320 -0.031 0.000 0.218 278 A C 2.177 179.678 177.584 -0.139 0.000 1.193 278 A CA 2.143 54.127 52.037 -0.088 0.000 0.629 278 A CB -0.949 18.045 19.000 -0.010 0.000 0.826 278 A HN 0.670 nan 8.150 nan 0.000 0.447 279 K N -0.538 119.737 120.400 -0.209 0.000 2.103 279 K HA -0.206 4.095 4.320 -0.031 0.000 0.207 279 K C 2.105 178.596 176.600 -0.182 0.000 1.048 279 K CA 1.713 57.848 56.287 -0.254 0.000 0.930 279 K CB -0.160 32.070 32.500 -0.449 0.000 0.716 279 K HN 0.634 nan 8.250 nan 0.000 0.444 280 E N 0.330 120.439 120.200 -0.153 0.000 2.150 280 E HA -0.165 4.166 4.350 -0.031 0.000 0.193 280 E C 1.857 178.419 176.600 -0.063 0.000 0.985 280 E CA 0.613 56.956 56.400 -0.096 0.000 0.814 280 E CB 0.062 29.718 29.700 -0.074 0.000 0.752 280 E HN 0.251 nan 8.360 nan 0.000 0.466 281 L N 0.185 121.355 121.223 -0.087 0.000 2.549 281 L HA -0.095 4.226 4.340 -0.031 0.000 0.229 281 L C 1.822 178.587 176.870 -0.175 0.000 1.158 281 L CA 0.445 55.219 54.840 -0.110 0.000 0.842 281 L CB 0.327 42.278 42.059 -0.179 0.000 0.952 281 L HN 0.019 nan 8.230 nan 0.000 0.452 282 V N -2.557 117.282 119.914 -0.125 0.000 2.949 282 V HA -0.044 4.057 4.120 -0.031 0.000 0.245 282 V C 1.899 177.986 176.094 -0.012 0.000 1.086 282 V CA 0.734 62.978 62.300 -0.093 0.000 1.097 282 V CB 0.799 32.549 31.823 -0.121 0.000 0.762 282 V HN 0.135 nan 8.190 nan 0.000 0.470 283 V N -0.472 119.428 119.914 -0.023 0.000 3.129 283 V HA -0.007 4.094 4.120 -0.031 0.000 0.259 283 V C 1.846 177.960 176.094 0.033 0.000 1.116 283 V CA 1.097 63.391 62.300 -0.010 0.000 1.127 283 V CB 0.570 32.369 31.823 -0.041 0.000 0.742 283 V HN 0.417 nan 8.190 nan 0.000 0.474 284 V N -1.577 118.388 119.914 0.084 0.000 3.621 284 V HA 0.164 4.266 4.120 -0.031 0.000 0.285 284 V C 1.229 177.478 176.094 0.258 0.000 1.346 284 V CA 0.675 63.058 62.300 0.139 0.000 1.104 284 V CB -0.248 31.654 31.823 0.130 0.000 0.913 284 V HN 0.544 nan 8.190 nan 0.000 0.432 285 Y N -0.545 119.736 120.300 -0.032 0.000 2.494 285 Y HA 0.304 4.836 4.550 -0.030 0.000 0.271 285 Y C 2.152 178.034 175.900 -0.031 0.000 1.113 285 Y CA -0.238 57.845 58.100 -0.029 0.000 1.240 285 Y CB 0.732 39.176 38.460 -0.027 0.000 1.268 285 Y HN 0.197 nan 8.280 nan 0.000 0.510 286 E N -1.526 118.748 120.200 0.125 0.000 2.399 286 E HA 0.269 4.600 4.350 -0.031 0.000 0.205 286 E C 1.505 178.126 176.600 0.035 0.000 0.906 286 E CA 0.660 57.098 56.400 0.062 0.000 0.998 286 E CB 0.906 30.637 29.700 0.051 0.000 1.002 286 E HN 0.422 nan 8.360 nan 0.000 0.501 287 G N 1.210 110.025 108.800 0.025 0.000 2.313 287 G HA2 -0.236 3.705 3.960 -0.031 0.000 0.215 287 G HA3 -0.236 3.705 3.960 -0.031 0.000 0.215 287 G C 0.221 175.119 174.900 -0.004 0.000 1.023 287 G CA 0.118 45.218 45.100 0.001 0.000 0.626 287 G HN 0.123 nan 8.290 nan 0.000 0.503 288 M N 1.860 121.473 119.600 0.020 0.000 2.378 288 M HA 0.451 4.912 4.480 -0.031 0.000 0.289 288 M C -2.658 173.651 176.300 0.015 0.000 1.136 288 M CA -1.980 53.345 55.300 0.043 0.000 0.917 288 M CB 3.106 35.784 32.600 0.131 0.000 1.669 288 M HN -0.030 nan 8.290 nan 0.000 0.461 289 P HA 0.103 nan 4.420 nan 0.000 0.265 289 P C -0.959 176.144 177.300 -0.327 0.000 1.193 289 P CA 0.187 63.181 63.100 -0.177 0.000 0.765 289 P CB 1.091 32.669 31.700 -0.202 0.000 0.823 290 S N 1.496 116.963 115.700 -0.387 0.000 2.874 290 S HA 0.543 4.994 4.470 -0.031 0.000 0.318 290 S C -0.544 173.703 174.600 -0.589 0.000 1.109 290 S CA -0.388 57.422 58.200 -0.650 0.000 0.878 290 S CB 0.475 63.441 63.200 -0.389 0.000 1.307 290 S HN 0.283 nan 8.310 nan 0.000 0.592 291 Y N 0.977 121.100 120.300 -0.295 0.000 2.681 291 Y HA 0.358 4.889 4.550 -0.032 0.000 0.267 291 Y C 1.362 177.214 175.900 -0.080 0.000 1.166 291 Y CA -0.476 57.509 58.100 -0.193 0.000 1.209 291 Y CB -0.023 38.317 38.460 -0.200 0.000 1.161 291 Y HN 0.850 nan 8.280 nan 0.000 0.534 292 G N 0.926 109.735 108.800 0.015 0.000 2.395 292 G HA2 -0.063 3.879 3.960 -0.031 0.000 0.292 292 G HA3 -0.063 3.879 3.960 -0.031 0.000 0.292 292 G C 1.049 175.976 174.900 0.045 0.000 0.953 292 G CA 0.719 45.832 45.100 0.022 0.000 1.207 292 G HN 1.182 nan 8.290 nan 0.000 0.503 293 G N -1.831 106.981 108.800 0.019 0.000 2.333 293 G HA2 0.074 4.015 3.960 -0.031 0.000 0.296 293 G HA3 0.074 4.015 3.960 -0.031 0.000 0.296 293 G C 0.038 174.988 174.900 0.085 0.000 1.059 293 G CA 0.560 45.677 45.100 0.027 0.000 1.050 293 G HN 1.847 nan 8.290 nan 0.000 0.508 294 L N 0.713 121.990 121.223 0.091 0.000 2.406 294 L HA 0.831 5.152 4.340 -0.031 0.000 0.270 294 L C 0.529 177.425 176.870 0.044 0.000 0.982 294 L CA -0.143 54.742 54.840 0.075 0.000 0.843 294 L CB 1.302 43.414 42.059 0.088 0.000 1.225 294 L HN 0.804 nan 8.230 nan 0.000 0.412 295 A N 3.194 126.022 122.820 0.014 0.000 2.406 295 A HA 0.483 4.784 4.320 -0.031 0.000 0.243 295 A C 1.290 178.839 177.584 -0.058 0.000 1.082 295 A CA 0.402 52.436 52.037 -0.005 0.000 0.786 295 A CB 0.136 19.133 19.000 -0.005 0.000 1.029 295 A HN 1.023 nan 8.150 nan 0.000 0.495 296 G N 0.324 109.080 108.800 -0.073 0.000 2.418 296 G HA2 -0.237 3.704 3.960 -0.031 0.000 0.217 296 G HA3 -0.237 3.704 3.960 -0.031 0.000 0.217 296 G C 1.497 176.330 174.900 -0.112 0.000 1.158 296 G CA 1.020 46.040 45.100 -0.134 0.000 0.771 296 G HN 0.953 nan 8.290 nan 0.000 0.545 297 R N 0.276 120.729 120.500 -0.079 0.000 2.127 297 R HA -0.032 4.289 4.340 -0.031 0.000 0.238 297 R C 1.581 177.812 176.300 -0.115 0.000 1.134 297 R CA 1.755 57.804 56.100 -0.085 0.000 0.975 297 R CB -0.490 29.769 30.300 -0.069 0.000 0.865 297 R HN 0.158 nan 8.270 nan 0.000 0.447 298 D N 0.798 121.135 120.400 -0.105 0.000 2.149 298 D HA -0.043 4.578 4.640 -0.031 0.000 0.201 298 D C 2.085 178.326 176.300 -0.099 0.000 0.972 298 D CA 1.260 55.196 54.000 -0.107 0.000 0.835 298 D CB -0.077 40.678 40.800 -0.075 0.000 0.966 298 D HN 0.335 nan 8.370 nan 0.000 0.476 299 M N 0.320 119.858 119.600 -0.104 0.000 2.175 299 M HA -0.128 4.333 4.480 -0.031 0.000 0.264 299 M C 2.132 178.367 176.300 -0.108 0.000 1.063 299 M CA 1.016 56.250 55.300 -0.109 0.000 1.119 299 M CB -0.049 32.452 32.600 -0.165 0.000 1.377 299 M HN -0.153 nan 8.290 nan 0.000 0.415 300 E N 0.962 121.099 120.200 -0.105 0.000 2.031 300 E HA -0.133 4.198 4.350 -0.031 0.000 0.193 300 E C 1.902 178.451 176.600 -0.085 0.000 0.994 300 E CA 1.996 58.356 56.400 -0.067 0.000 0.800 300 E CB -0.194 29.476 29.700 -0.050 0.000 0.752 300 E HN 0.389 nan 8.360 nan 0.000 0.447 301 A N 0.373 123.117 122.820 -0.126 0.000 1.933 301 A HA -0.172 4.129 4.320 -0.031 0.000 0.218 301 A C 2.323 179.827 177.584 -0.133 0.000 1.175 301 A CA 1.848 53.786 52.037 -0.166 0.000 0.628 301 A CB -0.635 18.212 19.000 -0.255 0.000 0.814 301 A HN 0.469 nan 8.150 nan 0.000 0.444 302 M N -0.519 119.019 119.600 -0.103 0.000 2.132 302 M HA -0.037 4.424 4.480 -0.031 0.000 0.263 302 M C 2.269 178.535 176.300 -0.057 0.000 1.065 302 M CA 1.530 56.792 55.300 -0.063 0.000 1.122 302 M CB -0.220 32.365 32.600 -0.024 0.000 1.365 302 M HN 0.402 nan 8.290 nan 0.000 0.411 303 A N 0.831 123.606 122.820 -0.075 0.000 1.865 303 A HA -0.176 4.125 4.320 -0.031 0.000 0.217 303 A C 1.971 179.509 177.584 -0.078 0.000 1.191 303 A CA 2.018 54.002 52.037 -0.089 0.000 0.623 303 A CB -1.144 17.811 19.000 -0.074 0.000 0.826 303 A HN 0.607 nan 8.150 nan 0.000 0.444 304 I N -0.219 120.305 120.570 -0.076 0.000 2.226 304 I HA -0.208 3.943 4.170 -0.031 0.000 0.245 304 I C 2.673 178.741 176.117 -0.081 0.000 1.100 304 I CA 1.211 62.465 61.300 -0.076 0.000 1.374 304 I CB -0.565 37.387 38.000 -0.081 0.000 1.057 304 I HN 0.398 nan 8.210 nan 0.000 0.413 305 G N 0.735 109.480 108.800 -0.092 0.000 2.408 305 G HA2 -0.225 3.716 3.960 -0.031 0.000 0.217 305 G HA3 -0.225 3.716 3.960 -0.031 0.000 0.217 305 G C 1.611 176.471 174.900 -0.067 0.000 1.150 305 G CA 0.363 45.401 45.100 -0.103 0.000 0.776 305 G HN 0.195 nan 8.290 nan 0.000 0.542 306 L N 0.860 122.065 121.223 -0.029 0.000 2.012 306 L HA 0.002 4.323 4.340 -0.031 0.000 0.210 306 L C 2.911 179.805 176.870 0.040 0.000 1.073 306 L CA 1.621 56.478 54.840 0.028 0.000 0.748 306 L CB -0.676 41.376 42.059 -0.011 0.000 0.891 306 L HN 0.153 nan 8.230 nan 0.000 0.431 307 R N -0.499 120.002 120.500 0.003 0.000 2.091 307 R HA -0.176 4.145 4.340 -0.031 0.000 0.238 307 R C 2.088 178.396 176.300 0.013 0.000 1.136 307 R CA 1.754 57.864 56.100 0.015 0.000 0.959 307 R CB -0.413 29.880 30.300 -0.013 0.000 0.856 307 R HN 0.550 nan 8.270 nan 0.000 0.437 308 E N 0.395 120.570 120.200 -0.041 0.000 2.150 308 E HA -0.132 4.199 4.350 -0.031 0.000 0.193 308 E C 1.953 178.479 176.600 -0.123 0.000 0.985 308 E CA 0.917 57.265 56.400 -0.088 0.000 0.814 308 E CB -0.055 29.541 29.700 -0.174 0.000 0.752 308 E HN 0.345 nan 8.360 nan 0.000 0.466 309 A N 1.138 123.896 122.820 -0.104 0.000 2.019 309 A HA -0.147 4.154 4.320 -0.031 0.000 0.219 309 A C 2.003 179.738 177.584 0.252 0.000 1.164 309 A CA 1.031 53.076 52.037 0.014 0.000 0.644 309 A CB -0.209 18.857 19.000 0.110 0.000 0.805 309 A HN 0.129 nan 8.150 nan 0.000 0.449 310 M N -0.265 119.450 119.600 0.191 0.000 2.619 310 M HA 0.049 4.510 4.480 -0.031 0.000 0.251 310 M C 1.015 177.454 176.300 0.232 0.000 1.106 310 M CA 0.341 55.773 55.300 0.221 0.000 1.086 310 M CB -1.169 31.543 32.600 0.186 0.000 1.465 310 M HN 0.596 nan 8.290 nan 0.000 0.506 311 Q N 0.438 120.379 119.800 0.234 0.000 2.281 311 Q HA -0.072 4.249 4.340 -0.031 0.000 0.267 311 Q C 0.736 176.903 176.000 0.279 0.000 1.053 311 Q CA -0.088 55.857 55.803 0.236 0.000 0.905 311 Q CB 0.635 29.495 28.738 0.203 0.000 1.195 311 Q HN 0.323 nan 8.270 nan 0.000 0.398 312 Y N 5.127 125.531 120.300 0.172 0.000 2.102 312 Y HA -0.333 4.199 4.550 -0.030 0.000 0.280 312 Y C 1.172 177.157 175.900 0.140 0.000 1.178 312 Y CA 2.677 60.875 58.100 0.164 0.000 1.146 312 Y CB 0.261 38.807 38.460 0.144 0.000 0.968 312 Y HN 0.778 nan 8.280 nan 0.000 0.504 313 E N -0.801 119.427 120.200 0.047 0.000 2.118 313 E HA -0.236 4.096 4.350 -0.031 0.000 0.195 313 E C 1.897 178.475 176.600 -0.036 0.000 0.992 313 E CA 1.572 57.950 56.400 -0.038 0.000 0.804 313 E CB -0.841 28.911 29.700 0.087 0.000 0.741 313 E HN 0.751 nan 8.360 nan 0.000 0.458 314 Y N 0.738 121.039 120.300 0.002 0.000 2.049 314 Y HA -0.237 4.293 4.550 -0.033 0.000 0.277 314 Y C 2.127 178.015 175.900 -0.020 0.000 1.143 314 Y CA 1.547 59.685 58.100 0.063 0.000 1.115 314 Y CB -0.604 37.909 38.460 0.089 0.000 0.975 314 Y HN 0.089 nan 8.280 nan 0.000 0.487 315 I N 1.040 121.235 120.570 -0.625 0.000 2.493 315 I HA -0.180 3.971 4.170 -0.031 0.000 0.254 315 I C 2.474 178.073 176.117 -0.863 0.000 1.160 315 I CA 1.652 62.486 61.300 -0.778 0.000 1.445 315 I CB -0.746 37.079 38.000 -0.291 0.000 1.086 315 I HN 0.556 nan 8.210 nan 0.000 0.433 316 E N -0.629 119.057 120.200 -0.857 0.000 2.072 316 E HA -0.337 3.994 4.350 -0.031 0.000 0.191 316 E C 2.229 178.454 176.600 -0.624 0.000 0.985 316 E CA 1.366 57.169 56.400 -0.994 0.000 0.801 316 E CB -0.238 28.985 29.700 -0.795 0.000 0.750 316 E HN 0.701 nan 8.360 nan 0.000 0.452 317 H N 0.737 119.531 119.070 -0.460 0.000 2.321 317 H HA -0.079 4.457 4.556 -0.032 0.000 0.300 317 H C 2.284 177.438 175.328 -0.289 0.000 1.087 317 H CA 2.060 57.941 56.048 -0.278 0.000 1.319 317 H CB -0.029 29.612 29.762 -0.202 0.000 1.379 317 H HN -0.050 nan 8.280 nan 0.000 0.501 318 R N 0.559 120.695 120.500 -0.607 0.000 2.103 318 R HA -0.118 4.203 4.340 -0.031 0.000 0.234 318 R C 2.316 178.347 176.300 -0.449 0.000 1.132 318 R CA 1.839 57.623 56.100 -0.526 0.000 0.925 318 R CB -0.894 29.053 30.300 -0.588 0.000 0.842 318 R HN 0.389 nan 8.270 nan 0.000 0.430 319 V N 1.750 121.351 119.914 -0.523 0.000 2.407 319 V HA -0.204 3.898 4.120 -0.031 0.000 0.248 319 V C 2.401 178.343 176.094 -0.253 0.000 1.055 319 V CA 1.932 63.978 62.300 -0.423 0.000 1.049 319 V CB -0.408 30.980 31.823 -0.725 0.000 0.662 319 V HN 0.365 nan 8.190 nan 0.000 0.455 320 K N -0.309 119.933 120.400 -0.264 0.000 2.288 320 K HA -0.160 4.141 4.320 -0.031 0.000 0.201 320 K C 2.212 178.884 176.600 0.119 0.000 1.048 320 K CA 0.950 57.249 56.287 0.021 0.000 0.956 320 K CB -0.074 32.485 32.500 0.097 0.000 0.746 320 K HN 0.537 nan 8.250 nan 0.000 0.461 321 Q N 1.022 120.740 119.800 -0.136 0.000 2.123 321 Q HA -0.115 4.206 4.340 -0.031 0.000 0.199 321 Q C 1.927 177.941 176.000 0.023 0.000 0.966 321 Q CA 1.053 56.783 55.803 -0.122 0.000 0.845 321 Q CB 0.201 28.648 28.738 -0.485 0.000 0.907 321 Q HN 0.057 nan 8.270 nan 0.000 0.439 322 V N 1.145 121.050 119.914 -0.015 0.000 2.295 322 V HA -0.270 3.831 4.120 -0.031 0.000 0.246 322 V C 2.533 178.678 176.094 0.085 0.000 1.049 322 V CA 2.240 64.560 62.300 0.034 0.000 1.024 322 V CB -0.747 31.089 31.823 0.021 0.000 0.648 322 V HN 0.389 nan 8.190 nan 0.000 0.447 323 R N -1.108 119.464 120.500 0.120 0.000 2.096 323 R HA -0.224 4.097 4.340 -0.031 0.000 0.235 323 R C 2.374 178.782 176.300 0.180 0.000 1.127 323 R CA 1.979 58.182 56.100 0.172 0.000 0.968 323 R CB -0.455 29.979 30.300 0.223 0.000 0.861 323 R HN 0.627 nan 8.270 nan 0.000 0.440 324 Y N 0.930 121.220 120.300 -0.018 0.000 2.165 324 Y HA -0.278 4.253 4.550 -0.032 0.000 0.286 324 Y C 1.941 177.735 175.900 -0.175 0.000 1.155 324 Y CA 1.804 59.683 58.100 -0.368 0.000 1.164 324 Y CB -0.277 37.890 38.460 -0.489 0.000 0.978 324 Y HN 0.165 nan 8.280 nan 0.000 0.513 325 L N 0.396 121.666 121.223 0.079 0.000 1.994 325 L HA 0.008 4.329 4.340 -0.031 0.000 0.208 325 L C 2.491 179.320 176.870 -0.068 0.000 1.071 325 L CA 2.360 57.204 54.840 0.007 0.000 0.745 325 L CB -1.444 40.653 42.059 0.064 0.000 0.892 325 L HN 0.287 nan 8.230 nan 0.000 0.431 326 G N -0.889 107.900 108.800 -0.018 0.000 2.476 326 G HA2 -0.321 3.620 3.960 -0.031 0.000 0.218 326 G HA3 -0.321 3.620 3.960 -0.031 0.000 0.218 326 G C 1.271 176.147 174.900 -0.040 0.000 1.164 326 G CA 1.020 46.116 45.100 -0.007 0.000 0.768 326 G HN 0.465 nan 8.290 nan 0.000 0.560 327 D N 0.510 120.878 120.400 -0.053 0.000 2.097 327 D HA -0.053 4.568 4.640 -0.031 0.000 0.195 327 D C 2.470 178.691 176.300 -0.132 0.000 0.989 327 D CA 0.915 54.879 54.000 -0.060 0.000 0.827 327 D CB -0.204 40.595 40.800 -0.001 0.000 0.966 327 D HN 0.295 nan 8.370 nan 0.000 0.456 328 K N 0.104 120.356 120.400 -0.246 0.000 2.097 328 K HA -0.038 4.263 4.320 -0.031 0.000 0.206 328 K C 2.312 178.825 176.600 -0.146 0.000 1.049 328 K CA 0.478 56.620 56.287 -0.241 0.000 0.933 328 K CB -0.084 32.194 32.500 -0.370 0.000 0.717 328 K HN 0.149 nan 8.250 nan 0.000 0.442 329 L N 0.765 121.916 121.223 -0.121 0.000 1.988 329 L HA -0.210 4.111 4.340 -0.031 0.000 0.207 329 L C 2.487 179.283 176.870 -0.124 0.000 1.071 329 L CA 1.115 55.892 54.840 -0.106 0.000 0.744 329 L CB -0.521 41.495 42.059 -0.071 0.000 0.893 329 L HN 0.063 nan 8.230 nan 0.000 0.433 330 K N 0.988 121.331 120.400 -0.095 0.000 2.015 330 K HA -0.243 4.059 4.320 -0.031 0.000 0.220 330 K C 1.911 178.466 176.600 -0.075 0.000 1.055 330 K CA 2.200 58.441 56.287 -0.076 0.000 0.951 330 K CB -0.712 31.761 32.500 -0.045 0.000 0.725 330 K HN 0.264 nan 8.250 nan 0.000 0.449 331 A N -0.519 122.261 122.820 -0.067 0.000 2.178 331 A HA 0.057 4.359 4.320 -0.031 0.000 0.218 331 A C 1.995 179.547 177.584 -0.054 0.000 1.157 331 A CA 1.791 53.796 52.037 -0.053 0.000 0.689 331 A CB -0.630 18.341 19.000 -0.050 0.000 0.787 331 A HN 0.460 nan 8.150 nan 0.000 0.465 332 A N -2.485 120.290 122.820 -0.075 0.000 2.303 332 A HA 0.460 4.761 4.320 -0.031 0.000 0.217 332 A C 1.700 179.246 177.584 -0.063 0.000 1.205 332 A CA 1.095 53.098 52.037 -0.057 0.000 0.875 332 A CB -0.310 18.655 19.000 -0.058 0.000 0.910 332 A HN 1.721 nan 8.150 nan 0.000 0.501 333 G N -1.373 107.352 108.800 -0.124 0.000 2.179 333 G HA2 -0.189 3.752 3.960 -0.031 0.000 0.220 333 G HA3 -0.189 3.752 3.960 -0.031 0.000 0.220 333 G C 0.213 174.844 174.900 -0.449 0.000 0.990 333 G CA -0.028 44.989 45.100 -0.139 0.000 0.646 333 G HN 0.747 nan 8.290 nan 0.000 0.517 334 V N 3.644 123.173 119.914 -0.641 0.000 2.493 334 V HA 0.278 4.379 4.120 -0.031 0.000 0.292 334 V C -1.107 174.720 176.094 -0.446 0.000 1.016 334 V CA -0.331 61.407 62.300 -0.937 0.000 1.097 334 V CB 0.784 32.267 31.823 -0.565 0.000 0.947 334 V HN 0.302 nan 8.190 nan 0.000 0.479 335 P HA 0.215 nan 4.420 nan 0.000 0.269 335 P C -0.423 176.877 177.300 -0.000 0.000 1.252 335 P CA 0.295 63.332 63.100 -0.105 0.000 0.780 335 P CB 0.333 32.021 31.700 -0.019 0.000 0.829 336 I N 0.857 121.430 120.570 0.005 0.000 2.957 336 I HA 0.558 4.710 4.170 -0.031 0.000 0.310 336 I C -0.497 175.653 176.117 0.056 0.000 1.063 336 I CA -1.581 59.752 61.300 0.054 0.000 1.033 336 I CB 2.113 40.136 38.000 0.039 0.000 1.230 336 I HN -0.115 nan 8.210 nan 0.000 0.447 337 V N 3.031 122.997 119.914 0.087 0.000 2.686 337 V HA 0.273 4.375 4.120 -0.031 0.000 0.295 337 V C 0.184 176.292 176.094 0.022 0.000 1.055 337 V CA -0.041 62.281 62.300 0.036 0.000 1.050 337 V CB 0.884 32.697 31.823 -0.016 0.000 0.984 337 V HN 0.813 nan 8.190 nan 0.000 0.482 338 E N 5.434 125.626 120.200 -0.012 0.000 2.369 338 E HA 0.487 4.818 4.350 -0.031 0.000 0.270 338 E C -2.751 173.820 176.600 -0.048 0.000 0.909 338 E CA -1.997 54.392 56.400 -0.018 0.000 0.775 338 E CB 2.202 31.895 29.700 -0.012 0.000 1.270 338 E HN 0.379 nan 8.360 nan 0.000 0.445 339 P HA 0.068 nan 4.420 nan 0.000 0.277 339 P C -0.090 177.204 177.300 -0.010 0.000 1.271 339 P CA -0.531 62.549 63.100 -0.032 0.000 0.795 339 P CB 0.456 32.123 31.700 -0.055 0.000 1.101 340 V N 0.661 120.595 119.914 0.034 0.000 2.673 340 V HA 0.239 4.340 4.120 -0.031 0.000 0.303 340 V C 1.452 177.591 176.094 0.076 0.000 1.046 340 V CA 0.844 63.187 62.300 0.071 0.000 1.126 340 V CB -0.171 31.705 31.823 0.088 0.000 0.934 340 V HN 0.778 nan 8.190 nan 0.000 0.487 341 G N 3.046 111.889 108.800 0.072 0.000 2.563 341 G HA2 0.437 4.378 3.960 -0.031 0.000 0.283 341 G HA3 0.437 4.378 3.960 -0.031 0.000 0.283 341 G C 1.089 176.105 174.900 0.194 0.000 1.309 341 G CA -0.055 45.074 45.100 0.050 0.000 1.022 341 G HN 0.982 nan 8.290 nan 0.000 0.501 342 G N -1.415 107.572 108.800 0.311 0.000 2.484 342 G HA2 0.005 3.946 3.960 -0.031 0.000 0.218 342 G HA3 0.005 3.946 3.960 -0.031 0.000 0.218 342 G C 1.012 176.018 174.900 0.177 0.000 1.130 342 G CA 1.369 46.693 45.100 0.373 0.000 0.784 342 G HN 0.841 nan 8.290 nan 0.000 0.543 343 H N -2.434 116.728 119.070 0.154 0.000 3.540 343 H HA 0.610 5.147 4.556 -0.032 0.000 0.259 343 H C 0.215 175.584 175.328 0.067 0.000 1.197 343 H CA 0.374 56.477 56.048 0.092 0.000 1.136 343 H CB 0.180 29.996 29.762 0.092 0.000 1.605 343 H HN 0.291 nan 8.280 nan 0.000 0.657 344 A N 0.893 123.615 122.820 -0.163 0.000 2.604 344 A HA 0.549 4.851 4.320 -0.031 0.000 0.295 344 A C -1.613 175.944 177.584 -0.045 0.000 1.067 344 A CA -0.506 51.453 52.037 -0.130 0.000 0.683 344 A CB 2.012 20.855 19.000 -0.261 0.000 1.281 344 A HN 0.052 nan 8.150 nan 0.000 0.407 345 V N 1.211 121.055 119.914 -0.116 0.000 2.495 345 V HA 0.639 4.740 4.120 -0.031 0.000 0.298 345 V C -1.326 174.707 176.094 -0.101 0.000 1.031 345 V CA -0.262 62.041 62.300 0.004 0.000 0.871 345 V CB 1.129 32.952 31.823 -0.000 0.000 0.988 345 V HN 0.649 nan 8.190 nan 0.000 0.432 346 F N 4.575 124.530 119.950 0.008 0.000 2.467 346 F HA 0.608 5.116 4.527 -0.032 0.000 0.336 346 F C 0.116 175.935 175.800 0.032 0.000 1.123 346 F CA -0.770 57.243 58.000 0.023 0.000 0.964 346 F CB 1.344 40.359 39.000 0.025 0.000 1.136 346 F HN 0.191 nan 8.300 nan 0.000 0.447 347 L N 2.586 123.914 121.223 0.176 0.000 2.375 347 L HA 0.324 4.645 4.340 -0.031 0.000 0.271 347 L C 0.119 177.100 176.870 0.185 0.000 1.107 347 L CA -0.626 54.315 54.840 0.168 0.000 0.806 347 L CB 0.658 42.795 42.059 0.129 0.000 1.146 347 L HN 0.483 nan 8.230 nan 0.000 0.447 348 D N 1.255 121.774 120.400 0.199 0.000 2.380 348 D HA 0.257 4.878 4.640 -0.031 0.000 0.230 348 D C 0.543 176.978 176.300 0.225 0.000 1.154 348 D CA -0.091 54.012 54.000 0.171 0.000 0.859 348 D CB 1.911 42.790 40.800 0.132 0.000 1.045 348 D HN 0.622 nan 8.370 nan 0.000 0.495 349 A N 4.817 127.730 122.820 0.154 0.000 1.929 349 A HA -0.137 4.164 4.320 -0.031 0.000 0.216 349 A C 2.089 179.775 177.584 0.171 0.000 1.176 349 A CA 1.010 53.130 52.037 0.138 0.000 0.628 349 A CB -0.115 18.910 19.000 0.042 0.000 0.816 349 A HN 0.528 nan 8.150 nan 0.000 0.444 350 R N 0.266 120.838 120.500 0.120 0.000 2.080 350 R HA -0.098 4.223 4.340 -0.031 0.000 0.236 350 R C 2.260 178.648 176.300 0.147 0.000 1.137 350 R CA 2.055 58.215 56.100 0.101 0.000 0.943 350 R CB -0.395 29.941 30.300 0.060 0.000 0.846 350 R HN 0.506 nan 8.270 nan 0.000 0.431 351 R N -1.022 119.572 120.500 0.156 0.000 2.148 351 R HA -0.105 4.216 4.340 -0.031 0.000 0.227 351 R C 2.192 178.631 176.300 0.231 0.000 1.103 351 R CA 1.176 57.370 56.100 0.157 0.000 0.983 351 R CB -0.473 29.894 30.300 0.112 0.000 0.874 351 R HN 0.238 nan 8.270 nan 0.000 0.451 352 F N 1.058 121.104 119.950 0.161 0.000 2.084 352 F HA -0.118 4.390 4.527 -0.032 0.000 0.296 352 F C 1.024 176.971 175.800 0.246 0.000 1.111 352 F CA 0.773 58.919 58.000 0.243 0.000 1.224 352 F CB 0.034 39.145 39.000 0.185 0.000 0.991 352 F HN -0.130 nan 8.300 nan 0.000 0.471 353 C N 1.445 121.084 119.300 0.566 0.000 2.364 353 C HA 0.240 4.681 4.460 -0.031 0.000 0.405 353 C C 1.584 176.795 174.990 0.368 0.000 1.122 353 C CA -0.711 58.625 59.018 0.529 0.000 1.601 353 C CB -1.292 26.578 27.740 0.217 0.000 1.601 353 C HN 0.468 nan 8.230 nan 0.000 0.509 354 E N 0.856 121.300 120.200 0.408 0.000 2.274 354 E HA -0.154 4.178 4.350 -0.031 0.000 0.194 354 E C 1.894 178.622 176.600 0.214 0.000 0.996 354 E CA 0.867 57.400 56.400 0.222 0.000 0.840 354 E CB 0.101 29.879 29.700 0.130 0.000 0.772 354 E HN 0.852 nan 8.360 nan 0.000 0.491 355 H N -0.208 118.883 119.070 0.034 0.000 2.491 355 H HA 0.003 4.540 4.556 -0.032 0.000 0.290 355 H C 0.945 176.284 175.328 0.019 0.000 1.050 355 H CA 0.469 56.529 56.048 0.021 0.000 1.309 355 H CB -0.639 29.134 29.762 0.018 0.000 1.392 355 H HN 0.074 nan 8.280 nan 0.000 0.554 356 L N 0.847 121.933 121.223 -0.227 0.000 2.416 356 L HA 0.427 4.748 4.340 -0.031 0.000 0.263 356 L C 0.114 176.930 176.870 -0.089 0.000 1.065 356 L CA -0.724 53.996 54.840 -0.199 0.000 0.798 356 L CB 1.443 43.342 42.059 -0.266 0.000 1.267 356 L HN 0.012 nan 8.230 nan 0.000 0.467 357 T N -1.222 113.274 114.554 -0.097 0.000 2.908 357 T HA 0.096 4.427 4.350 -0.031 0.000 0.290 357 T C 0.585 175.200 174.700 -0.141 0.000 1.034 357 T CA -0.485 61.559 62.100 -0.094 0.000 1.010 357 T CB 2.051 70.863 68.868 -0.093 0.000 1.068 357 T HN 0.631 nan 8.240 nan 0.000 0.481 358 Q N 1.230 120.947 119.800 -0.138 0.000 2.224 358 Q HA -0.297 4.024 4.340 -0.031 0.000 0.213 358 Q C 0.881 176.653 176.000 -0.379 0.000 0.998 358 Q CA 2.215 57.902 55.803 -0.193 0.000 0.895 358 Q CB -0.065 28.586 28.738 -0.145 0.000 0.926 358 Q HN 0.614 nan 8.270 nan 0.000 0.417 359 D N 0.467 120.644 120.400 -0.371 0.000 2.144 359 D HA -0.139 4.482 4.640 -0.031 0.000 0.199 359 D C 0.927 176.909 176.300 -0.530 0.000 0.984 359 D CA 1.221 54.945 54.000 -0.461 0.000 0.834 359 D CB -0.137 40.534 40.800 -0.215 0.000 0.955 359 D HN 0.527 nan 8.370 nan 0.000 0.465 360 E N 0.027 120.059 120.200 -0.281 0.000 2.445 360 E HA 0.032 4.363 4.350 -0.031 0.000 0.189 360 E C -0.349 176.267 176.600 0.026 0.000 1.069 360 E CA -0.384 55.972 56.400 -0.074 0.000 0.871 360 E CB -0.252 29.412 29.700 -0.060 0.000 0.991 360 E HN 0.179 nan 8.360 nan 0.000 0.481 361 F N 0.628 120.527 119.950 -0.085 0.000 2.526 361 F HA -0.202 4.306 4.527 -0.032 0.000 0.225 361 F C -1.312 174.382 175.800 -0.176 0.000 1.031 361 F CA -0.012 57.893 58.000 -0.158 0.000 0.915 361 F CB -0.945 37.874 39.000 -0.302 0.000 0.952 361 F HN 0.234 nan 8.300 nan 0.000 0.834 362 P HA -0.251 nan 4.420 nan 0.000 0.216 362 P C 1.569 178.845 177.300 -0.041 0.000 1.153 362 P CA 2.249 65.326 63.100 -0.040 0.000 0.848 362 P CB 0.068 31.744 31.700 -0.039 0.000 0.787 363 A N 0.200 123.003 122.820 -0.028 0.000 1.858 363 A HA -0.247 4.054 4.320 -0.031 0.000 0.216 363 A C 2.399 179.943 177.584 -0.066 0.000 1.190 363 A CA 2.156 54.171 52.037 -0.037 0.000 0.617 363 A CB -1.603 17.395 19.000 -0.003 0.000 0.827 363 A HN 0.118 nan 8.150 nan 0.000 0.443 364 Q N -0.387 119.348 119.800 -0.109 0.000 2.096 364 Q HA -0.123 4.198 4.340 -0.031 0.000 0.204 364 Q C 2.419 178.321 176.000 -0.163 0.000 0.982 364 Q CA 1.885 57.566 55.803 -0.204 0.000 0.850 364 Q CB -0.461 27.948 28.738 -0.548 0.000 0.901 364 Q HN 0.656 nan 8.270 nan 0.000 0.422 365 S N -0.573 115.044 115.700 -0.137 0.000 2.406 365 S HA -0.061 4.391 4.470 -0.031 0.000 0.228 365 S C 1.649 176.232 174.600 -0.027 0.000 1.020 365 S CA 0.505 58.669 58.200 -0.059 0.000 0.965 365 S CB -0.155 63.030 63.200 -0.025 0.000 0.798 365 S HN 0.329 nan 8.310 nan 0.000 0.488 366 L N 2.131 123.307 121.223 -0.077 0.000 2.005 366 L HA 0.191 4.512 4.340 -0.031 0.000 0.207 366 L C 2.553 179.371 176.870 -0.087 0.000 1.072 366 L CA 2.166 56.920 54.840 -0.143 0.000 0.744 366 L CB -1.449 40.448 42.059 -0.271 0.000 0.895 366 L HN 0.306 nan 8.230 nan 0.000 0.433 367 A N -0.333 122.454 122.820 -0.055 0.000 1.883 367 A HA -0.174 4.127 4.320 -0.031 0.000 0.217 367 A C 2.460 180.083 177.584 0.064 0.000 1.186 367 A CA 2.225 54.262 52.037 0.001 0.000 0.624 367 A CB -1.303 17.702 19.000 0.009 0.000 0.822 367 A HN 0.610 nan 8.150 nan 0.000 0.444 368 A N -0.664 122.200 122.820 0.074 0.000 1.877 368 A HA -0.086 4.215 4.320 -0.031 0.000 0.216 368 A C 2.454 180.160 177.584 0.203 0.000 1.186 368 A CA 2.152 54.290 52.037 0.169 0.000 0.620 368 A CB -0.960 18.160 19.000 0.199 0.000 0.822 368 A HN 0.471 nan 8.150 nan 0.000 0.443 369 S N -0.236 115.545 115.700 0.135 0.000 2.382 369 S HA -0.110 4.341 4.470 -0.031 0.000 0.228 369 S C 1.794 176.449 174.600 0.093 0.000 1.027 369 S CA 1.368 59.639 58.200 0.118 0.000 0.991 369 S CB -0.501 62.744 63.200 0.075 0.000 0.823 369 S HN 0.523 nan 8.310 nan 0.000 0.469 370 I N 0.198 120.808 120.570 0.068 0.000 2.127 370 I HA -0.254 3.897 4.170 -0.031 0.000 0.241 370 I C 2.283 178.446 176.117 0.077 0.000 1.075 370 I CA 1.672 63.002 61.300 0.051 0.000 1.334 370 I CB -0.407 37.604 38.000 0.017 0.000 1.040 370 I HN 0.299 nan 8.210 nan 0.000 0.405 371 Y N 1.343 121.663 120.300 0.033 0.000 2.097 371 Y HA -0.283 4.248 4.550 -0.032 0.000 0.282 371 Y C 2.446 178.384 175.900 0.063 0.000 1.152 371 Y CA 1.906 60.032 58.100 0.045 0.000 1.136 371 Y CB -0.595 37.893 38.460 0.047 0.000 0.975 371 Y HN -0.109 nan 8.280 nan 0.000 0.498 372 V N 0.686 120.604 119.914 0.006 0.000 2.332 372 V HA -0.283 3.818 4.120 -0.031 0.000 0.248 372 V C 2.301 178.328 176.094 -0.110 0.000 1.055 372 V CA 2.282 64.541 62.300 -0.067 0.000 1.038 372 V CB -0.603 31.292 31.823 0.120 0.000 0.651 372 V HN 0.396 nan 8.190 nan 0.000 0.450 373 E N 0.352 120.529 120.200 -0.039 0.000 2.152 373 E HA -0.106 4.225 4.350 -0.031 0.000 0.192 373 E C 2.254 178.829 176.600 -0.041 0.000 0.983 373 E CA 1.818 58.206 56.400 -0.021 0.000 0.818 373 E CB -0.317 29.395 29.700 0.021 0.000 0.758 373 E HN 0.826 nan 8.360 nan 0.000 0.467 374 T N -5.061 109.451 114.554 -0.070 0.000 2.969 374 T HA 0.382 4.713 4.350 -0.031 0.000 0.258 374 T C 1.419 176.106 174.700 -0.021 0.000 0.962 374 T CA 0.626 62.712 62.100 -0.024 0.000 0.903 374 T CB 0.884 69.752 68.868 0.000 0.000 1.177 374 T HN 0.196 nan 8.240 nan 0.000 0.511 375 G N 1.052 109.733 108.800 -0.198 0.000 2.141 375 G HA2 -0.173 3.768 3.960 -0.031 0.000 0.231 375 G HA3 -0.173 3.768 3.960 -0.031 0.000 0.231 375 G C -0.087 174.863 174.900 0.083 0.000 0.984 375 G CA -0.090 44.920 45.100 -0.150 0.000 0.660 375 G HN 0.776 nan 8.290 nan 0.000 0.525 376 V N 0.720 120.667 119.914 0.056 0.000 2.472 376 V HA 0.645 4.746 4.120 -0.031 0.000 0.290 376 V C 0.712 176.912 176.094 0.176 0.000 1.037 376 V CA -0.656 61.675 62.300 0.051 0.000 0.908 376 V CB 1.657 33.449 31.823 -0.052 0.000 0.985 376 V HN 0.471 nan 8.190 nan 0.000 0.454 377 R N 3.400 123.970 120.500 0.116 0.000 2.255 377 R HA 0.611 4.932 4.340 -0.031 0.000 0.326 377 R C -0.085 176.227 176.300 0.020 0.000 0.986 377 R CA -0.082 56.068 56.100 0.084 0.000 0.847 377 R CB 1.163 31.477 30.300 0.023 0.000 1.111 377 R HN 0.928 nan 8.270 nan 0.000 0.452 378 S N 3.881 119.599 115.700 0.029 0.000 2.677 378 S HA 0.586 5.037 4.470 -0.031 0.000 0.304 378 S C -0.459 174.171 174.600 0.050 0.000 1.108 378 S CA -1.019 57.186 58.200 0.009 0.000 0.944 378 S CB 1.791 64.981 63.200 -0.017 0.000 1.127 378 S HN 0.639 nan 8.310 nan 0.000 0.511 379 M N 1.705 121.345 119.600 0.067 0.000 2.464 379 M HA 0.405 4.866 4.480 -0.031 0.000 0.308 379 M C -1.058 175.322 176.300 0.133 0.000 1.127 379 M CA -0.563 54.824 55.300 0.146 0.000 0.913 379 M CB 2.101 34.848 32.600 0.244 0.000 1.689 379 M HN 1.005 nan 8.290 nan 0.000 0.445 380 E N 3.033 123.321 120.200 0.147 0.000 2.392 380 E HA 0.378 4.709 4.350 -0.031 0.000 0.264 380 E C -1.046 175.667 176.600 0.189 0.000 1.024 380 E CA -0.005 56.462 56.400 0.112 0.000 0.903 380 E CB 0.847 30.575 29.700 0.046 0.000 0.963 380 E HN 0.499 nan 8.360 nan 0.000 0.432 381 R N 1.152 121.755 120.500 0.171 0.000 2.810 381 R HA 0.827 5.148 4.340 -0.031 0.000 0.266 381 R C -1.288 175.114 176.300 0.171 0.000 1.061 381 R CA -0.404 55.835 56.100 0.232 0.000 0.943 381 R CB 2.273 32.755 30.300 0.304 0.000 1.237 381 R HN 0.822 nan 8.270 nan 0.000 0.459 382 G N 0.958 109.865 108.800 0.178 0.000 2.739 382 G HA2 0.600 4.541 3.960 -0.031 0.000 0.292 382 G HA3 0.600 4.541 3.960 -0.031 0.000 0.292 382 G C -1.643 173.318 174.900 0.102 0.000 1.444 382 G CA -0.288 44.875 45.100 0.106 0.000 1.144 382 G HN 0.305 nan 8.290 nan 0.000 0.550 400 L N 1.660 122.882 121.223 -0.002 0.000 2.312 400 L HA 0.330 4.651 4.340 -0.031 0.000 0.281 400 L C -0.437 176.449 176.870 0.027 0.000 1.070 400 L CA 0.371 55.216 54.840 0.009 0.000 0.805 400 L CB 1.100 43.157 42.059 -0.003 0.000 1.174 400 L HN 0.529 nan 8.230 nan 0.000 0.434 401 E N 3.199 123.418 120.200 0.033 0.000 2.063 401 E HA 0.288 4.619 4.350 -0.031 0.000 0.265 401 E C -0.820 175.823 176.600 0.073 0.000 0.919 401 E CA -0.253 56.173 56.400 0.042 0.000 0.756 401 E CB 0.648 30.358 29.700 0.016 0.000 1.120 401 E HN 0.808 nan 8.360 nan 0.000 0.414 402 T N -1.142 113.477 114.554 0.109 0.000 2.927 402 T HA 0.589 4.920 4.350 -0.031 0.000 0.286 402 T C -0.264 174.514 174.700 0.131 0.000 1.040 402 T CA -0.729 61.465 62.100 0.156 0.000 1.010 402 T CB 1.598 70.638 68.868 0.286 0.000 1.177 402 T HN 0.038 nan 8.240 nan 0.000 0.546 403 V N 1.378 121.357 119.914 0.108 0.000 2.407 403 V HA 0.544 4.645 4.120 -0.031 0.000 0.291 403 V C 0.077 176.165 176.094 -0.010 0.000 1.018 403 V CA -0.927 61.395 62.300 0.036 0.000 0.842 403 V CB 1.353 33.156 31.823 -0.033 0.000 0.996 403 V HN 0.927 nan 8.190 nan 0.000 0.426 404 R N 5.043 125.494 120.500 -0.082 0.000 2.229 404 R HA 0.586 4.907 4.340 -0.031 0.000 0.328 404 R C -1.117 175.029 176.300 -0.257 0.000 1.009 404 R CA -0.596 55.283 56.100 -0.369 0.000 0.864 404 R CB 0.804 30.855 30.300 -0.415 0.000 1.085 404 R HN 0.702 nan 8.270 nan 0.000 0.453 405 L N 5.408 126.451 121.223 -0.300 0.000 2.360 405 L HA 0.295 4.616 4.340 -0.031 0.000 0.265 405 L C -0.346 176.426 176.870 -0.164 0.000 1.066 405 L CA -0.566 54.170 54.840 -0.173 0.000 0.929 405 L CB 1.241 43.224 42.059 -0.127 0.000 1.306 405 L HN 0.656 nan 8.230 nan 0.000 0.434 406 T N 1.679 116.169 114.554 -0.107 0.000 2.845 406 T HA 0.580 4.911 4.350 -0.031 0.000 0.288 406 T C 0.134 174.851 174.700 0.029 0.000 0.980 406 T CA -0.347 61.744 62.100 -0.014 0.000 1.071 406 T CB 1.712 70.611 68.868 0.052 0.000 0.941 406 T HN 0.213 nan 8.240 nan 0.000 0.487 407 I N 4.353 124.970 120.570 0.078 0.000 2.355 407 I HA 0.323 4.474 4.170 -0.031 0.000 0.288 407 I C -2.375 173.819 176.117 0.129 0.000 0.999 407 I CA -2.786 58.577 61.300 0.105 0.000 1.163 407 I CB 1.671 39.718 38.000 0.079 0.000 1.316 407 I HN 0.326 nan 8.210 nan 0.000 0.454 408 P HA 0.211 nan 4.420 nan 0.000 0.272 408 P C -0.900 176.453 177.300 0.088 0.000 1.230 408 P CA -0.477 62.681 63.100 0.098 0.000 0.788 408 P CB 0.492 32.239 31.700 0.079 0.000 0.949 409 R N 2.015 122.556 120.500 0.069 0.000 2.298 409 R HA 0.330 4.652 4.340 -0.031 0.000 0.310 409 R C 0.550 176.879 176.300 0.048 0.000 1.068 409 R CA -0.453 55.714 56.100 0.111 0.000 0.957 409 R CB 0.119 30.531 30.300 0.186 0.000 1.003 409 R HN 0.421 nan 8.270 nan 0.000 0.454 410 R N 0.571 121.130 120.500 0.098 0.000 3.878 410 R HA -0.192 4.129 4.340 -0.031 0.000 0.330 410 R C 0.408 176.645 176.300 -0.105 0.000 1.186 410 R CA 0.516 56.603 56.100 -0.023 0.000 0.885 410 R CB -2.166 27.908 30.300 -0.378 0.000 1.377 410 R HN 0.458 nan 8.270 nan 0.000 0.523 411 V N -1.208 118.627 119.914 -0.132 0.000 2.672 411 V HA 0.058 4.159 4.120 -0.031 0.000 0.242 411 V C 0.809 176.603 176.094 -0.499 0.000 1.059 411 V CA 1.325 63.379 62.300 -0.411 0.000 1.081 411 V CB -0.115 31.321 31.823 -0.646 0.000 0.752 411 V HN 0.165 nan 8.190 nan 0.000 0.472 412 Y N 0.385 120.750 120.300 0.109 0.000 2.602 412 Y HA 0.611 5.142 4.550 -0.032 0.000 0.330 412 Y C 0.697 176.704 175.900 0.178 0.000 1.114 412 Y CA -0.752 57.479 58.100 0.219 0.000 1.182 412 Y CB 1.091 39.606 38.460 0.092 0.000 1.305 412 Y HN 0.053 nan 8.280 nan 0.000 0.502 413 T N -3.473 111.302 114.554 0.368 0.000 2.919 413 T HA 0.296 4.627 4.350 -0.031 0.000 0.282 413 T C 0.245 174.867 174.700 -0.129 0.000 1.020 413 T CA -0.339 61.737 62.100 -0.039 0.000 0.994 413 T CB 0.536 69.317 68.868 -0.144 0.000 1.180 413 T HN 0.469 nan 8.240 nan 0.000 0.566 414 Y N 0.355 120.567 120.300 -0.147 0.000 2.200 414 Y HA 0.149 4.680 4.550 -0.032 0.000 0.290 414 Y C 3.044 178.835 175.900 -0.182 0.000 1.137 414 Y CA 1.424 59.321 58.100 -0.337 0.000 1.163 414 Y CB -1.178 36.962 38.460 -0.533 0.000 0.988 414 Y HN 0.823 nan 8.280 nan 0.000 0.518 415 A N -0.510 122.306 122.820 -0.007 0.000 1.940 415 A HA -0.248 4.053 4.320 -0.031 0.000 0.219 415 A C 1.801 179.376 177.584 -0.015 0.000 1.176 415 A CA 2.054 54.075 52.037 -0.027 0.000 0.631 415 A CB -1.074 17.874 19.000 -0.087 0.000 0.814 415 A HN 0.650 nan 8.150 nan 0.000 0.446 416 H N -1.459 117.625 119.070 0.022 0.000 2.357 416 H HA -0.056 4.481 4.556 -0.032 0.000 0.301 416 H C 2.162 177.445 175.328 -0.075 0.000 1.082 416 H CA 1.326 57.329 56.048 -0.075 0.000 1.342 416 H CB -0.094 29.614 29.762 -0.090 0.000 1.389 416 H HN 0.308 nan 8.280 nan 0.000 0.511 417 M N 0.622 120.290 119.600 0.113 0.000 2.159 417 M HA -0.154 4.308 4.480 -0.031 0.000 0.263 417 M C 1.250 177.647 176.300 0.162 0.000 1.063 417 M CA 1.171 56.557 55.300 0.144 0.000 1.110 417 M CB -0.470 32.293 32.600 0.272 0.000 1.374 417 M HN 0.292 nan 8.290 nan 0.000 0.411 418 D N 0.218 120.729 120.400 0.184 0.000 2.117 418 D HA -0.083 4.538 4.640 -0.031 0.000 0.198 418 D C 2.310 178.657 176.300 0.077 0.000 0.982 418 D CA 0.946 55.029 54.000 0.140 0.000 0.828 418 D CB -0.281 40.602 40.800 0.138 0.000 0.967 418 D HN 0.128 nan 8.370 nan 0.000 0.464 419 V N 0.847 120.803 119.914 0.070 0.000 2.287 419 V HA -0.238 3.864 4.120 -0.031 0.000 0.248 419 V C 2.654 178.762 176.094 0.023 0.000 1.053 419 V CA 1.219 63.554 62.300 0.058 0.000 1.027 419 V CB -0.474 31.392 31.823 0.071 0.000 0.646 419 V HN 0.061 nan 8.190 nan 0.000 0.447 420 V N 0.110 120.020 119.914 -0.007 0.000 2.295 420 V HA -0.240 3.861 4.120 -0.031 0.000 0.246 420 V C 2.645 178.742 176.094 0.004 0.000 1.049 420 V CA 2.052 64.338 62.300 -0.023 0.000 1.024 420 V CB -1.248 30.541 31.823 -0.057 0.000 0.648 420 V HN 0.557 nan 8.190 nan 0.000 0.447 421 A N 0.446 123.275 122.820 0.015 0.000 1.845 421 A HA -0.244 4.057 4.320 -0.031 0.000 0.215 421 A C 1.986 179.577 177.584 0.012 0.000 1.195 421 A CA 2.018 54.057 52.037 0.003 0.000 0.616 421 A CB -0.863 18.125 19.000 -0.021 0.000 0.832 421 A HN 0.537 nan 8.150 nan 0.000 0.443 422 D N -0.152 120.260 120.400 0.020 0.000 2.158 422 D HA -0.113 4.508 4.640 -0.031 0.000 0.197 422 D C 1.956 178.273 176.300 0.028 0.000 0.995 422 D CA 1.496 55.510 54.000 0.022 0.000 0.846 422 D CB -0.831 39.986 40.800 0.029 0.000 0.941 422 D HN 0.470 nan 8.370 nan 0.000 0.456 423 G N 0.821 109.640 108.800 0.033 0.000 2.414 423 G HA2 -0.193 3.748 3.960 -0.031 0.000 0.215 423 G HA3 -0.193 3.748 3.960 -0.031 0.000 0.215 423 G C 1.794 176.730 174.900 0.060 0.000 1.188 423 G CA 0.359 45.481 45.100 0.037 0.000 0.783 423 G HN 0.280 nan 8.290 nan 0.000 0.537 424 I N 0.592 121.205 120.570 0.072 0.000 2.286 424 I HA -0.116 4.035 4.170 -0.031 0.000 0.248 424 I C 2.591 178.830 176.117 0.202 0.000 1.115 424 I CA 0.705 62.093 61.300 0.147 0.000 1.392 424 I CB -0.165 37.910 38.000 0.124 0.000 1.065 424 I HN 0.155 nan 8.210 nan 0.000 0.418 425 I N 0.664 121.297 120.570 0.106 0.000 2.252 425 I HA -0.259 3.892 4.170 -0.031 0.000 0.245 425 I C 2.377 178.530 176.117 0.061 0.000 1.102 425 I CA 1.440 62.794 61.300 0.090 0.000 1.385 425 I CB -0.325 37.694 38.000 0.030 0.000 1.064 425 I HN 0.104 nan 8.210 nan 0.000 0.414 426 K N 0.724 121.129 120.400 0.008 0.000 2.097 426 K HA -0.081 4.220 4.320 -0.031 0.000 0.205 426 K C 2.045 178.534 176.600 -0.186 0.000 1.050 426 K CA 1.164 57.385 56.287 -0.110 0.000 0.938 426 K CB -0.140 32.317 32.500 -0.071 0.000 0.718 426 K HN 0.264 nan 8.250 nan 0.000 0.442 427 L N -0.372 120.865 121.223 0.025 0.000 2.156 427 L HA -0.159 4.162 4.340 -0.031 0.000 0.208 427 L C 2.284 179.295 176.870 0.234 0.000 1.095 427 L CA 0.859 55.777 54.840 0.130 0.000 0.770 427 L CB -0.276 41.923 42.059 0.234 0.000 0.914 427 L HN 0.202 nan 8.230 nan 0.000 0.439 428 Y N 1.148 121.505 120.300 0.096 0.000 2.200 428 Y HA -0.237 4.295 4.550 -0.031 0.000 0.290 428 Y C 2.534 178.336 175.900 -0.164 0.000 1.137 428 Y CA 1.415 59.432 58.100 -0.138 0.000 1.163 428 Y CB -0.232 38.074 38.460 -0.257 0.000 0.988 428 Y HN 0.190 nan 8.280 nan 0.000 0.518 429 Q N -1.050 118.614 119.800 -0.227 0.000 2.508 429 Q HA -0.143 4.178 4.340 -0.031 0.000 0.214 429 Q C -0.006 175.939 176.000 -0.093 0.000 0.979 429 Q CA 0.998 56.651 55.803 -0.249 0.000 0.911 429 Q CB -0.056 28.550 28.738 -0.221 0.000 0.969 429 Q HN 0.621 nan 8.270 nan 0.000 0.504 430 H N -1.342 117.658 119.070 -0.117 0.000 2.777 430 H HA 0.111 4.649 4.556 -0.031 0.000 0.244 430 H C 0.820 176.097 175.328 -0.085 0.000 1.185 430 H CA -0.157 55.837 56.048 -0.090 0.000 0.945 430 H CB 0.107 29.853 29.762 -0.026 0.000 1.994 430 H HN 0.226 nan 8.280 nan 0.000 0.638 431 K N 1.370 121.724 120.400 -0.077 0.000 2.097 431 K HA -0.286 4.015 4.320 -0.031 0.000 0.214 431 K C 1.631 178.152 176.600 -0.132 0.000 1.052 431 K CA 2.118 58.417 56.287 0.020 0.000 0.932 431 K CB -0.213 32.240 32.500 -0.079 0.000 0.716 431 K HN 0.339 nan 8.250 nan 0.000 0.455 432 E N 1.528 121.484 120.200 -0.407 0.000 2.208 432 E HA -0.274 4.058 4.350 -0.031 0.000 0.202 432 E C 0.892 177.442 176.600 -0.084 0.000 1.014 432 E CA 1.949 58.051 56.400 -0.497 0.000 0.819 432 E CB -0.476 29.063 29.700 -0.268 0.000 0.735 432 E HN 0.468 nan 8.360 nan 0.000 0.469 433 D N 0.885 121.299 120.400 0.024 0.000 2.363 433 D HA 0.115 4.736 4.640 -0.031 0.000 0.220 433 D C 0.549 176.910 176.300 0.103 0.000 0.994 433 D CA 0.247 54.281 54.000 0.056 0.000 0.890 433 D CB -0.134 40.687 40.800 0.036 0.000 0.906 433 D HN 0.289 nan 8.370 nan 0.000 0.530 434 I N 2.239 122.951 120.570 0.236 0.000 2.483 434 I HA 0.015 4.166 4.170 -0.031 0.000 0.291 434 I C 0.684 176.848 176.117 0.079 0.000 1.112 434 I CA -0.082 61.326 61.300 0.181 0.000 1.350 434 I CB 0.267 38.420 38.000 0.256 0.000 1.419 434 I HN -0.320 nan 8.210 nan 0.000 0.523 435 R N 4.379 124.839 120.500 -0.068 0.000 2.641 435 R HA 0.435 4.756 4.340 -0.031 0.000 0.269 435 R C 0.597 176.881 176.300 -0.026 0.000 1.074 435 R CA -0.444 55.590 56.100 -0.110 0.000 1.133 435 R CB 0.408 30.511 30.300 -0.328 0.000 1.029 435 R HN 0.719 nan 8.270 nan 0.000 0.488 436 G N 1.191 109.992 108.800 0.001 0.000 2.504 436 G HA2 0.527 4.468 3.960 -0.031 0.000 0.288 436 G HA3 0.527 4.468 3.960 -0.031 0.000 0.288 436 G C -0.617 174.366 174.900 0.138 0.000 1.182 436 G CA -0.728 44.395 45.100 0.037 0.000 0.894 436 G HN 0.289 nan 8.290 nan 0.000 0.521 437 L N -0.461 120.854 121.223 0.153 0.000 2.309 437 L HA 0.706 5.027 4.340 -0.031 0.000 0.261 437 L C 0.024 177.117 176.870 0.371 0.000 1.021 437 L CA -1.052 53.875 54.840 0.145 0.000 0.823 437 L CB 2.582 44.566 42.059 -0.125 0.000 1.366 437 L HN 0.717 nan 8.230 nan 0.000 0.423 438 K N -0.168 120.437 120.400 0.343 0.000 2.509 438 K HA 0.521 4.822 4.320 -0.031 0.000 0.266 438 K C -1.501 175.355 176.600 0.426 0.000 0.987 438 K CA -0.783 55.801 56.287 0.496 0.000 0.868 438 K CB 1.881 34.594 32.500 0.356 0.000 1.421 438 K HN 0.157 nan 8.250 nan 0.000 0.444 439 F N 1.717 121.827 119.950 0.266 0.000 2.443 439 F HA 0.219 4.727 4.527 -0.032 0.000 0.353 439 F C 0.867 176.790 175.800 0.204 0.000 1.101 439 F CA -0.025 58.017 58.000 0.070 0.000 1.226 439 F CB 0.757 39.807 39.000 0.084 0.000 1.140 439 F HN 0.577 nan 8.300 nan 0.000 0.557 440 I N 2.096 122.769 120.570 0.171 0.000 3.064 440 I HA 0.251 4.402 4.170 -0.031 0.000 0.323 440 I C -0.698 175.161 176.117 -0.430 0.000 1.501 440 I CA -0.774 60.421 61.300 -0.175 0.000 0.890 440 I CB -0.896 37.023 38.000 -0.135 0.000 1.602 440 I HN 0.434 nan 8.210 nan 0.000 0.586 447 R N 1.172 121.739 120.500 0.111 0.000 3.050 447 R HA 0.497 4.818 4.340 -0.031 0.000 0.275 447 R C -0.878 175.441 176.300 0.032 0.000 1.373 447 R CA -0.242 55.929 56.100 0.118 0.000 1.612 447 R CB 0.451 30.859 30.300 0.181 0.000 1.218 447 R HN 0.525 nan 8.270 nan 0.000 0.621 448 F N 0.146 119.904 119.950 -0.319 0.000 1.992 448 F HA 0.276 4.784 4.527 -0.032 0.000 0.291 448 F C 0.230 175.589 175.800 -0.736 0.000 0.983 448 F CA -0.653 56.921 58.000 -0.710 0.000 1.181 448 F CB 0.242 38.314 39.000 -1.546 0.000 1.419 448 F HN 0.106 nan 8.300 nan 0.000 0.616 449 F N 0.775 120.693 119.950 -0.054 0.000 2.664 449 F HA 0.151 4.659 4.527 -0.032 0.000 0.296 449 F C 1.953 177.728 175.800 -0.041 0.000 1.125 449 F CA 1.548 59.287 58.000 -0.435 0.000 1.444 449 F CB -0.842 37.733 39.000 -0.709 0.000 1.114 449 F HN 0.017 nan 8.300 nan 0.000 0.576 450 T N -2.855 111.753 114.554 0.089 0.000 2.958 450 T HA 0.484 4.815 4.350 -0.031 0.000 0.256 450 T C 0.996 175.665 174.700 -0.051 0.000 0.983 450 T CA 0.192 62.329 62.100 0.062 0.000 0.924 450 T CB -0.448 68.468 68.868 0.080 0.000 1.136 450 T HN 0.090 nan 8.240 nan 0.000 0.506 451 A N 2.316 125.050 122.820 -0.143 0.000 2.587 451 A HA 0.397 4.698 4.320 -0.031 0.000 0.233 451 A C 0.348 177.537 177.584 -0.659 0.000 1.049 451 A CA 0.206 51.951 52.037 -0.486 0.000 0.754 451 A CB 0.018 18.566 19.000 -0.755 0.000 0.977 451 A HN 0.505 nan 8.150 nan 0.000 0.509 452 R N 0.385 120.387 120.500 -0.831 0.000 2.740 452 R HA 0.723 5.044 4.340 -0.031 0.000 0.282 452 R C -1.490 174.235 176.300 -0.959 0.000 0.969 452 R CA -0.393 55.331 56.100 -0.627 0.000 0.918 452 R CB 1.615 31.730 30.300 -0.307 0.000 1.175 452 R HN 0.647 nan 8.270 nan 0.000 0.464 453 F N -0.530 119.273 119.950 -0.245 0.000 2.664 453 F HA 0.445 4.953 4.527 -0.032 0.000 0.329 453 F C -0.280 175.497 175.800 -0.039 0.000 1.090 453 F CA -0.774 57.092 58.000 -0.225 0.000 0.978 453 F CB 1.912 40.712 39.000 -0.333 0.000 1.378 453 F HN 0.372 nan 8.300 nan 0.000 0.495 454 D N -1.159 119.322 120.400 0.136 0.000 2.661 454 D HA 0.345 4.966 4.640 -0.031 0.000 0.228 454 D C -1.360 174.881 176.300 -0.098 0.000 1.210 454 D CA -0.437 53.584 54.000 0.034 0.000 0.826 454 D CB 1.315 42.165 40.800 0.083 0.000 1.542 454 D HN 0.192 nan 8.370 nan 0.000 0.447 455 Y N 0.649 120.896 120.300 -0.088 0.000 2.459 455 Y HA 0.235 4.766 4.550 -0.032 0.000 0.349 455 Y C 1.039 176.933 175.900 -0.008 0.000 1.266 455 Y CA 0.163 58.190 58.100 -0.123 0.000 1.483 455 Y CB 0.288 38.657 38.460 -0.153 0.000 1.362 455 Y HN 0.235 nan 8.280 nan 0.000 0.628 456 I N 0.000 120.695 120.570 0.209 0.000 2.984 456 I HA 0.000 4.151 4.170 -0.031 0.000 0.288 456 I CA 0.000 61.381 61.300 0.135 0.000 1.566 456 I CB 0.000 38.068 38.000 0.114 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494