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 2c3a_1_B DATA FIRST_RESID 22 DATA SEQUENCE LPVLDQLTDP PGVRRcYHIQ AGLPDPFQPP SLPITVYYAV LERAcRSVLL DATA SEQUENCE NAPSEAPQIV RGASEDVRKQ PYNLTIAWFR MGGNcAIPIT VMEYTEcSYN DATA SEQUENCE KSLGAcPIRT QPRWNYYDSF SAVSEDNLGF LMHAPAFETA GTYLRLVKIN DATA SEQUENCE DWTEITQFIL EHRAKGScKY ALPLRIPPSA cLSPQAYQQG VTVDSIGMLP DATA SEQUENCE RFIPENQRTV AVYSLKIAGW HGPKAPYTST LLPPELXXXX XXXXXXXXPE DATA SEQUENCE DPEDSALLED PVGTVAPQIP PNWHIPSIQD cATPYH 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.877 176.870 0.012 0.000 1.165 22 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 22 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 23 P HA 0.535 nan 4.420 nan 0.000 0.224 23 P C -0.516 176.793 177.300 0.016 0.000 1.784 23 P CA -0.392 62.720 63.100 0.020 0.000 1.198 23 P CB 1.568 33.270 31.700 0.004 0.000 1.654 24 V N 0.973 120.898 119.914 0.018 0.000 4.518 24 V HA 0.057 4.166 4.120 -0.019 0.000 0.148 24 V C -0.084 176.036 176.094 0.044 0.000 1.333 24 V CA -0.345 61.971 62.300 0.026 0.000 1.088 24 V CB -0.788 31.051 31.823 0.026 0.000 1.192 24 V HN 0.105 nan 8.190 nan 0.000 0.625 25 L N 2.625 123.881 121.223 0.056 0.000 3.425 25 L HA -0.136 4.192 4.340 -0.019 0.000 0.686 25 L C -0.646 176.417 176.870 0.322 0.000 1.147 25 L CA 0.891 55.784 54.840 0.090 0.000 1.187 25 L CB -1.759 40.192 42.059 -0.179 0.000 1.670 25 L HN 0.660 nan 8.230 nan 0.000 0.874 26 D N 1.271 121.858 120.400 0.312 0.000 2.198 26 D HA 0.330 4.959 4.640 -0.019 0.000 0.245 26 D C 0.153 176.487 176.300 0.057 0.000 1.079 26 D CA -0.292 53.835 54.000 0.211 0.000 0.854 26 D CB 0.921 41.767 40.800 0.078 0.000 1.148 26 D HN 0.426 nan 8.370 nan 0.000 0.456 27 Q N 4.349 123.923 119.800 -0.376 0.000 2.369 27 Q HA 0.236 4.564 4.340 -0.019 0.000 0.247 27 Q C -0.504 175.196 176.000 -0.499 0.000 1.083 27 Q CA -0.450 54.713 55.803 -1.067 0.000 0.905 27 Q CB 0.312 28.125 28.738 -1.541 0.000 1.305 27 Q HN 0.522 nan 8.270 nan 0.000 0.465 28 L N 2.586 123.591 121.223 -0.363 0.000 2.476 28 L HA 0.370 4.698 4.340 -0.019 0.000 0.255 28 L C 0.752 177.517 176.870 -0.174 0.000 1.218 28 L CA -0.362 54.364 54.840 -0.190 0.000 0.819 28 L CB 0.571 42.566 42.059 -0.106 0.000 1.119 28 L HN 0.663 nan 8.230 nan 0.000 0.485 29 T N -3.799 110.690 114.554 -0.108 0.000 2.916 29 T HA 0.349 4.687 4.350 -0.019 0.000 0.292 29 T C -0.553 174.115 174.700 -0.053 0.000 1.064 29 T CA -1.061 60.988 62.100 -0.084 0.000 1.011 29 T CB 1.777 70.598 68.868 -0.079 0.000 1.152 29 T HN 0.331 nan 8.240 nan 0.000 0.510 30 D N 2.801 123.175 120.400 -0.042 0.000 2.423 30 D HA 0.259 4.887 4.640 -0.019 0.000 0.238 30 D C -1.698 174.588 176.300 -0.023 0.000 1.142 30 D CA -0.548 53.437 54.000 -0.024 0.000 0.884 30 D CB 0.672 41.458 40.800 -0.024 0.000 1.199 30 D HN 0.460 nan 8.370 nan 0.000 0.438 31 P HA 0.176 nan 4.420 nan 0.000 0.270 31 P C -2.576 174.716 177.300 -0.014 0.000 1.223 31 P CA -1.006 62.087 63.100 -0.011 0.000 0.785 31 P CB -0.589 31.108 31.700 -0.003 0.000 0.923 32 P HA 0.082 nan 4.420 nan 0.000 0.265 32 P C 0.866 178.158 177.300 -0.013 0.000 1.187 32 P CA 1.216 64.307 63.100 -0.016 0.000 0.766 32 P CB -0.168 31.524 31.700 -0.014 0.000 0.820 33 G N 0.846 109.636 108.800 -0.016 0.000 2.142 33 G HA2 -0.059 3.890 3.960 -0.019 0.000 0.225 33 G HA3 -0.059 3.890 3.960 -0.019 0.000 0.225 33 G C -0.184 174.708 174.900 -0.013 0.000 1.015 33 G CA -0.075 45.017 45.100 -0.014 0.000 0.716 33 G HN 0.802 nan 8.290 nan 0.000 0.508 34 V N -1.967 117.937 119.914 -0.016 0.000 2.588 34 V HA 0.916 5.025 4.120 -0.019 0.000 0.304 34 V C -0.156 175.919 176.094 -0.031 0.000 1.042 34 V CA -1.012 61.278 62.300 -0.017 0.000 0.877 34 V CB 1.718 33.539 31.823 -0.004 0.000 0.996 34 V HN 0.741 nan 8.190 nan 0.000 0.425 35 R N 4.818 125.296 120.500 -0.036 0.000 2.294 35 R HA 0.612 4.940 4.340 -0.019 0.000 0.319 35 R C -0.367 175.890 176.300 -0.071 0.000 0.984 35 R CA -0.558 55.510 56.100 -0.052 0.000 0.861 35 R CB 1.044 31.317 30.300 -0.044 0.000 1.104 35 R HN 0.825 nan 8.270 nan 0.000 0.451 36 R N 3.313 123.753 120.500 -0.100 0.000 2.404 36 R HA 0.446 4.775 4.340 -0.019 0.000 0.291 36 R C -0.857 175.331 176.300 -0.186 0.000 1.025 36 R CA -0.448 55.569 56.100 -0.138 0.000 0.991 36 R CB 1.392 31.600 30.300 -0.152 0.000 1.053 36 R HN 0.699 nan 8.270 nan 0.000 0.479 37 c N 1.002 119.479 118.600 -0.205 0.000 2.994 37 c HA 0.358 4.917 4.570 -0.019 0.000 0.304 37 c C 1.364 175.294 174.090 -0.268 0.000 1.273 37 c CA -0.709 55.491 56.329 -0.214 0.000 1.537 37 c CB 1.356 43.806 42.510 -0.099 0.000 2.001 37 c HN 0.887 nan 8.230 nan 0.000 0.471 38 Y N -0.302 119.880 120.300 -0.197 0.000 2.286 38 Y HA 0.030 4.568 4.550 -0.019 0.000 0.293 38 Y C 1.333 176.879 175.900 -0.590 0.000 1.124 38 Y CA 1.137 58.998 58.100 -0.398 0.000 1.178 38 Y CB 0.209 38.382 38.460 -0.479 0.000 1.010 38 Y HN 0.593 nan 8.280 nan 0.000 0.536 39 H N -2.031 117.112 119.070 0.122 0.000 2.961 39 H HA 0.365 4.910 4.556 -0.019 0.000 0.371 39 H C 0.181 175.525 175.328 0.027 0.000 1.190 39 H CA -0.729 55.356 56.048 0.061 0.000 1.138 39 H CB 1.930 31.729 29.762 0.062 0.000 1.816 39 H HN -0.016 nan 8.280 nan 0.000 0.551 40 I N -0.324 120.335 120.570 0.149 0.000 3.623 40 I HA 0.005 4.164 4.170 -0.019 0.000 0.253 40 I C 0.465 176.632 176.117 0.084 0.000 1.144 40 I CA -0.010 61.342 61.300 0.086 0.000 1.461 40 I CB 0.250 38.277 38.000 0.044 0.000 1.575 40 I HN 0.303 nan 8.210 nan 0.000 0.445 41 Q N 0.942 120.788 119.800 0.078 0.000 2.316 41 Q HA 0.330 4.659 4.340 -0.019 0.000 0.215 41 Q C 0.698 176.716 176.000 0.030 0.000 1.020 41 Q CA 0.242 56.079 55.803 0.058 0.000 0.970 41 Q CB 0.917 29.692 28.738 0.062 0.000 1.187 41 Q HN 0.367 nan 8.270 nan 0.000 0.546 42 A N -0.406 122.419 122.820 0.008 0.000 2.115 42 A HA 0.402 4.711 4.320 -0.019 0.000 0.211 42 A C 0.759 178.319 177.584 -0.040 0.000 1.169 42 A CA 1.072 53.085 52.037 -0.040 0.000 0.787 42 A CB 0.301 19.288 19.000 -0.022 0.000 0.858 42 A HN 0.606 nan 8.150 nan 0.000 0.474 43 G N -1.487 107.320 108.800 0.012 0.000 2.708 43 G HA2 0.517 4.466 3.960 -0.019 0.000 0.289 43 G HA3 0.517 4.466 3.960 -0.019 0.000 0.289 43 G C -0.910 174.044 174.900 0.089 0.000 1.416 43 G CA -0.810 44.315 45.100 0.042 0.000 0.829 43 G HN 0.149 nan 8.290 nan 0.000 0.480 44 L N 1.881 123.188 121.223 0.141 0.000 2.461 44 L HA 0.265 4.593 4.340 -0.019 0.000 0.272 44 L C -1.379 175.607 176.870 0.193 0.000 1.197 44 L CA -1.202 53.757 54.840 0.198 0.000 0.836 44 L CB 0.815 43.072 42.059 0.329 0.000 1.105 44 L HN 0.322 nan 8.230 nan 0.000 0.477 45 P HA 0.040 nan 4.420 nan 0.000 0.274 45 P C -1.180 176.109 177.300 -0.019 0.000 1.231 45 P CA -0.386 62.761 63.100 0.077 0.000 0.790 45 P CB 0.705 32.442 31.700 0.063 0.000 0.951 46 D N 2.685 123.011 120.400 -0.122 0.000 2.347 46 D HA 0.145 4.773 4.640 -0.019 0.000 0.235 46 D C -1.491 174.508 176.300 -0.501 0.000 1.149 46 D CA -2.411 51.404 54.000 -0.309 0.000 0.850 46 D CB 0.739 41.493 40.800 -0.077 0.000 1.061 46 D HN 0.122 nan 8.370 nan 0.000 0.487 47 P HA -0.038 nan 4.420 nan 0.000 0.230 47 P C 0.905 177.683 177.300 -0.871 0.000 1.158 47 P CA 0.565 63.043 63.100 -1.037 0.000 0.769 47 P CB -0.015 30.674 31.700 -1.685 0.000 0.807 48 F N -0.357 119.333 119.950 -0.432 0.000 2.789 48 F HA 0.144 4.660 4.527 -0.019 0.000 0.300 48 F C 1.562 177.246 175.800 -0.193 0.000 1.132 48 F CA -0.134 57.712 58.000 -0.257 0.000 1.404 48 F CB -0.410 38.480 39.000 -0.183 0.000 1.114 48 F HN -0.098 nan 8.300 nan 0.000 0.584 49 Q N 3.239 122.994 119.800 -0.074 0.000 2.262 49 Q HA 0.123 4.451 4.340 -0.019 0.000 0.272 49 Q C -2.336 173.593 176.000 -0.117 0.000 1.076 49 Q CA -2.082 53.676 55.803 -0.074 0.000 0.905 49 Q CB 0.563 29.250 28.738 -0.085 0.000 1.182 49 Q HN -0.031 nan 8.270 nan 0.000 0.390 50 P HA -0.037 nan 4.420 nan 0.000 0.260 50 P C -2.372 174.842 177.300 -0.143 0.000 1.172 50 P CA -0.480 62.557 63.100 -0.106 0.000 0.760 50 P CB 0.178 31.835 31.700 -0.070 0.000 0.773 51 P HA 0.125 nan 4.420 nan 0.000 0.289 51 P C 0.121 177.275 177.300 -0.243 0.000 1.299 51 P CA -0.140 62.805 63.100 -0.258 0.000 0.766 51 P CB 0.707 32.228 31.700 -0.299 0.000 1.226 52 S N -1.486 113.998 115.700 -0.359 0.000 2.501 52 S HA 0.134 4.592 4.470 -0.019 0.000 0.220 52 S C 0.826 175.333 174.600 -0.154 0.000 0.997 52 S CA 0.292 58.334 58.200 -0.263 0.000 0.919 52 S CB -0.326 62.612 63.200 -0.436 0.000 0.778 52 S HN 0.246 nan 8.310 nan 0.000 0.523 53 L N 1.433 122.535 121.223 -0.203 0.000 2.354 53 L HA 0.517 4.845 4.340 -0.019 0.000 0.264 53 L C -2.631 174.178 176.870 -0.102 0.000 1.008 53 L CA -2.398 52.389 54.840 -0.089 0.000 0.819 53 L CB 1.586 43.614 42.059 -0.053 0.000 1.339 53 L HN -0.132 nan 8.230 nan 0.000 0.420 54 P HA 0.215 nan 4.420 nan 0.000 0.271 54 P C -0.791 176.460 177.300 -0.082 0.000 1.218 54 P CA -0.062 62.996 63.100 -0.070 0.000 0.780 54 P CB 0.409 32.080 31.700 -0.048 0.000 0.901 55 I N 1.432 121.943 120.570 -0.097 0.000 2.496 55 I HA 0.088 4.246 4.170 -0.019 0.000 0.285 55 I C 0.701 176.755 176.117 -0.106 0.000 1.080 55 I CA 0.464 61.698 61.300 -0.110 0.000 1.404 55 I CB 0.403 38.328 38.000 -0.125 0.000 1.403 55 I HN 0.245 nan 8.210 nan 0.000 0.539 56 T N 5.779 120.273 114.554 -0.100 0.000 2.902 56 T HA 0.502 4.841 4.350 -0.019 0.000 0.283 56 T C -0.320 174.247 174.700 -0.221 0.000 1.009 56 T CA -0.508 61.495 62.100 -0.162 0.000 1.051 56 T CB 1.803 70.612 68.868 -0.098 0.000 0.999 56 T HN 0.199 nan 8.240 nan 0.000 0.474 57 V N 3.413 123.105 119.914 -0.370 0.000 2.444 57 V HA 0.472 4.581 4.120 -0.019 0.000 0.294 57 V C -1.303 174.514 176.094 -0.461 0.000 1.022 57 V CA -0.889 61.214 62.300 -0.328 0.000 0.850 57 V CB 0.769 32.446 31.823 -0.244 0.000 0.992 57 V HN 0.785 nan 8.190 nan 0.000 0.426 58 Y N 3.077 123.168 120.300 -0.348 0.000 2.509 58 Y HA 0.665 5.203 4.550 -0.019 0.000 0.341 58 Y C -0.437 175.404 175.900 -0.099 0.000 1.038 58 Y CA -1.070 56.937 58.100 -0.155 0.000 1.089 58 Y CB 1.562 39.912 38.460 -0.183 0.000 1.241 58 Y HN 0.511 nan 8.280 nan 0.000 0.468 59 Y N 0.821 121.259 120.300 0.230 0.000 2.342 59 Y HA 0.670 5.208 4.550 -0.020 0.000 0.334 59 Y C -0.034 176.022 175.900 0.261 0.000 1.067 59 Y CA -0.958 57.271 58.100 0.215 0.000 1.128 59 Y CB 1.523 40.063 38.460 0.134 0.000 1.200 59 Y HN 0.624 nan 8.280 nan 0.000 0.464 60 A N 2.828 125.877 122.820 0.382 0.000 2.343 60 A HA 0.792 5.100 4.320 -0.019 0.000 0.308 60 A C -1.674 176.032 177.584 0.203 0.000 1.092 60 A CA -0.660 51.547 52.037 0.283 0.000 0.751 60 A CB 0.793 19.943 19.000 0.249 0.000 1.203 60 A HN 0.497 nan 8.150 nan 0.000 0.452 61 V N 3.256 123.247 119.914 0.129 0.000 2.443 61 V HA 0.375 4.484 4.120 -0.019 0.000 0.293 61 V C -0.693 175.321 176.094 -0.133 0.000 1.021 61 V CA -0.364 61.950 62.300 0.023 0.000 0.848 61 V CB 1.381 33.209 31.823 0.009 0.000 0.998 61 V HN 0.824 nan 8.190 nan 0.000 0.424 62 L N 3.824 124.954 121.223 -0.156 0.000 2.288 62 L HA 0.502 4.830 4.340 -0.019 0.000 0.283 62 L C 0.995 177.712 176.870 -0.256 0.000 1.072 62 L CA 0.606 55.334 54.840 -0.187 0.000 0.862 62 L CB 0.866 42.780 42.059 -0.243 0.000 1.245 62 L HN 0.681 nan 8.230 nan 0.000 0.432 63 E N 2.970 122.816 120.200 -0.591 0.000 2.230 63 E HA 0.124 4.462 4.350 -0.019 0.000 0.192 63 E C -0.021 176.520 176.600 -0.099 0.000 0.987 63 E CA 0.671 56.830 56.400 -0.401 0.000 0.841 63 E CB 0.384 29.695 29.700 -0.649 0.000 0.783 63 E HN 0.550 nan 8.360 nan 0.000 0.481 64 R N -1.362 119.173 120.500 0.057 0.000 2.628 64 R HA 0.443 4.772 4.340 -0.019 0.000 0.288 64 R C 0.075 176.506 176.300 0.218 0.000 0.980 64 R CA -0.072 56.136 56.100 0.179 0.000 0.891 64 R CB 1.648 32.098 30.300 0.251 0.000 1.188 64 R HN -0.017 nan 8.270 nan 0.000 0.450 65 A N 1.131 124.066 122.820 0.193 0.000 1.930 65 A HA -0.097 4.212 4.320 -0.019 0.000 0.217 65 A C 1.139 178.869 177.584 0.242 0.000 1.175 65 A CA 1.137 53.302 52.037 0.213 0.000 0.627 65 A CB -0.158 18.947 19.000 0.175 0.000 0.815 65 A HN 0.749 nan 8.150 nan 0.000 0.443 66 c N 0.234 119.003 118.600 0.280 0.000 2.673 66 c HA 0.297 4.855 4.570 -0.019 0.000 0.274 66 c C 1.282 175.685 174.090 0.522 0.000 1.276 66 c CA -0.808 55.770 56.329 0.417 0.000 1.701 66 c CB -1.504 41.261 42.510 0.424 0.000 1.836 66 c HN 0.355 nan 8.230 nan 0.000 0.596 67 R N 1.108 121.845 120.500 0.396 0.000 2.524 67 R HA 0.549 4.878 4.340 -0.019 0.000 0.236 67 R C 0.085 176.633 176.300 0.413 0.000 1.240 67 R CA 0.094 56.420 56.100 0.375 0.000 1.111 67 R CB 0.052 30.563 30.300 0.352 0.000 1.436 67 R HN 0.188 nan 8.270 nan 0.000 0.573 68 S N -0.670 115.237 115.700 0.344 0.000 2.600 68 S HA 0.561 5.019 4.470 -0.019 0.000 0.300 68 S C -1.058 173.666 174.600 0.207 0.000 1.087 68 S CA -0.778 57.612 58.200 0.317 0.000 0.965 68 S CB 2.354 65.838 63.200 0.472 0.000 1.089 68 S HN 0.311 nan 8.310 nan 0.000 0.496 69 V N 2.493 122.479 119.914 0.120 0.000 2.760 69 V HA 0.698 4.806 4.120 -0.019 0.000 0.309 69 V C -1.868 174.225 176.094 -0.002 0.000 1.077 69 V CA -0.768 61.596 62.300 0.108 0.000 0.910 69 V CB 1.841 33.728 31.823 0.107 0.000 1.008 69 V HN 0.753 nan 8.190 nan 0.000 0.424 70 L N 7.022 128.252 121.223 0.010 0.000 2.333 70 L HA 0.636 4.965 4.340 -0.019 0.000 0.280 70 L C -0.989 175.841 176.870 -0.066 0.000 1.004 70 L CA -0.136 54.669 54.840 -0.059 0.000 0.820 70 L CB 1.656 43.702 42.059 -0.022 0.000 1.247 70 L HN 0.626 nan 8.230 nan 0.000 0.416 71 L N 6.675 127.763 121.223 -0.226 0.000 2.270 71 L HA 0.483 4.812 4.340 -0.019 0.000 0.286 71 L C -0.603 176.067 176.870 -0.333 0.000 1.059 71 L CA -0.450 54.104 54.840 -0.476 0.000 0.839 71 L CB 0.107 41.630 42.059 -0.894 0.000 1.221 71 L HN 0.726 nan 8.230 nan 0.000 0.431 72 N N 3.115 121.811 118.700 -0.006 0.000 2.235 72 N HA 0.828 5.557 4.740 -0.019 0.000 0.293 72 N C -1.395 174.220 175.510 0.176 0.000 1.083 72 N CA -0.631 52.498 53.050 0.131 0.000 0.801 72 N CB 3.002 41.536 38.487 0.079 0.000 1.559 72 N HN 0.467 nan 8.380 nan 0.000 0.472 73 A N 1.170 124.040 122.820 0.083 0.000 2.605 73 A HA 0.644 4.952 4.320 -0.019 0.000 0.294 73 A C -2.951 174.610 177.584 -0.039 0.000 1.062 73 A CA -0.992 50.913 52.037 -0.219 0.000 0.682 73 A CB 0.847 19.320 19.000 -0.879 0.000 1.278 73 A HN 0.618 nan 8.150 nan 0.000 0.410 74 P HA 0.185 nan 4.420 nan 0.000 0.264 74 P C -0.145 177.201 177.300 0.076 0.000 1.183 74 P CA 0.514 63.653 63.100 0.065 0.000 0.763 74 P CB 0.856 32.617 31.700 0.103 0.000 0.807 75 S N 0.949 116.698 115.700 0.082 0.000 2.503 75 S HA 0.220 4.678 4.470 -0.019 0.000 0.301 75 S C 0.730 175.398 174.600 0.113 0.000 1.087 75 S CA -0.521 57.742 58.200 0.105 0.000 1.042 75 S CB 1.265 64.526 63.200 0.102 0.000 1.043 75 S HN 0.295 nan 8.310 nan 0.000 0.489 76 E N 2.633 122.937 120.200 0.174 0.000 2.494 76 E HA 0.277 4.615 4.350 -0.019 0.000 0.193 76 E C 1.433 178.053 176.600 0.033 0.000 1.074 76 E CA 0.655 57.139 56.400 0.140 0.000 0.867 76 E CB -0.105 29.732 29.700 0.229 0.000 0.924 76 E HN 0.643 nan 8.360 nan 0.000 0.502 77 A N 0.998 123.868 122.820 0.082 0.000 1.898 77 A HA 0.015 4.323 4.320 -0.019 0.000 0.214 77 A C -0.511 176.966 177.584 -0.177 0.000 1.183 77 A CA 0.567 52.556 52.037 -0.081 0.000 0.622 77 A CB -1.176 17.888 19.000 0.107 0.000 0.824 77 A HN 0.171 nan 8.150 nan 0.000 0.444 78 P HA -0.039 nan 4.420 nan 0.000 0.239 78 P C 0.748 177.986 177.300 -0.102 0.000 1.184 78 P CA 1.063 64.106 63.100 -0.096 0.000 0.760 78 P CB 0.185 31.861 31.700 -0.040 0.000 0.884 79 Q N -1.337 118.388 119.800 -0.125 0.000 2.171 79 Q HA 0.193 4.521 4.340 -0.019 0.000 0.218 79 Q C 1.230 177.115 176.000 -0.191 0.000 0.822 79 Q CA 0.187 55.920 55.803 -0.117 0.000 0.987 79 Q CB -0.231 28.465 28.738 -0.069 0.000 1.144 79 Q HN 0.072 nan 8.270 nan 0.000 0.494 80 I N -1.190 119.192 120.570 -0.314 0.000 3.039 80 I HA -0.016 4.142 4.170 -0.019 0.000 0.270 80 I C 1.641 177.581 176.117 -0.295 0.000 1.150 80 I CA 0.483 61.528 61.300 -0.426 0.000 1.448 80 I CB -0.378 37.099 38.000 -0.871 0.000 1.197 80 I HN -0.003 nan 8.210 nan 0.000 0.450 81 V N 1.013 120.736 119.914 -0.317 0.000 2.255 81 V HA -0.285 3.824 4.120 -0.019 0.000 0.247 81 V C 2.800 178.906 176.094 0.021 0.000 1.051 81 V CA 1.956 64.120 62.300 -0.226 0.000 1.018 81 V CB -0.776 30.789 31.823 -0.429 0.000 0.641 81 V HN 0.279 nan 8.190 nan 0.000 0.445 82 R N -0.368 120.103 120.500 -0.048 0.000 2.235 82 R HA 0.065 4.393 4.340 -0.019 0.000 0.213 82 R C 1.645 177.933 176.300 -0.020 0.000 1.059 82 R CA 0.806 56.901 56.100 -0.008 0.000 0.997 82 R CB -0.167 30.118 30.300 -0.026 0.000 0.884 82 R HN 0.720 nan 8.270 nan 0.000 0.462 83 G N -1.401 107.366 108.800 -0.055 0.000 3.993 83 G HA2 0.524 4.473 3.960 -0.019 0.000 0.294 83 G HA3 0.524 4.473 3.960 -0.019 0.000 0.294 83 G C 0.094 174.941 174.900 -0.089 0.000 1.043 83 G CA 0.302 45.362 45.100 -0.067 0.000 0.839 83 G HN 0.566 nan 8.290 nan 0.000 0.516 84 A N 0.866 123.628 122.820 -0.097 0.000 2.351 84 A HA 0.625 4.933 4.320 -0.019 0.000 0.257 84 A C 1.051 178.537 177.584 -0.163 0.000 1.087 84 A CA 0.131 52.078 52.037 -0.150 0.000 0.798 84 A CB 0.359 19.227 19.000 -0.219 0.000 1.033 84 A HN 0.991 nan 8.150 nan 0.000 0.488 85 S N 0.949 116.562 115.700 -0.145 0.000 2.562 85 S HA 0.407 4.865 4.470 -0.019 0.000 0.281 85 S C 1.318 175.836 174.600 -0.137 0.000 1.333 85 S CA 0.468 58.600 58.200 -0.114 0.000 1.052 85 S CB 0.803 63.953 63.200 -0.083 0.000 0.884 85 S HN 1.343 nan 8.310 nan 0.000 0.506 86 E N 2.190 122.328 120.200 -0.103 0.000 2.197 86 E HA -0.258 4.081 4.350 -0.019 0.000 0.205 86 E C 1.578 178.113 176.600 -0.107 0.000 1.029 86 E CA 2.412 58.754 56.400 -0.097 0.000 0.828 86 E CB -1.875 27.788 29.700 -0.062 0.000 0.737 86 E HN 0.860 nan 8.360 nan 0.000 0.464 87 D N -0.842 119.501 120.400 -0.094 0.000 2.075 87 D HA -0.113 4.516 4.640 -0.019 0.000 0.196 87 D C 2.453 178.684 176.300 -0.115 0.000 0.985 87 D CA 2.597 56.548 54.000 -0.082 0.000 0.834 87 D CB -0.601 40.166 40.800 -0.056 0.000 0.987 87 D HN 0.782 nan 8.370 nan 0.000 0.452 88 V N -0.245 119.581 119.914 -0.147 0.000 2.660 88 V HA -0.199 3.910 4.120 -0.019 0.000 0.257 88 V C 2.144 178.000 176.094 -0.397 0.000 1.088 88 V CA 1.659 63.845 62.300 -0.189 0.000 1.106 88 V CB -1.285 30.440 31.823 -0.164 0.000 0.686 88 V HN 0.145 nan 8.190 nan 0.000 0.481 89 R N -0.362 119.833 120.500 -0.508 0.000 2.397 89 R HA 0.061 4.389 4.340 -0.019 0.000 0.213 89 R C 2.092 178.260 176.300 -0.220 0.000 1.102 89 R CA 1.247 56.956 56.100 -0.651 0.000 1.040 89 R CB -1.152 28.929 30.300 -0.365 0.000 0.844 89 R HN 0.767 nan 8.270 nan 0.000 0.478 90 K N -1.157 119.177 120.400 -0.111 0.000 2.348 90 K HA 0.089 4.397 4.320 -0.019 0.000 0.194 90 K C 0.676 177.311 176.600 0.057 0.000 1.052 90 K CA 0.057 56.342 56.287 -0.004 0.000 1.004 90 K CB 0.835 33.325 32.500 -0.016 0.000 0.873 90 K HN 0.033 nan 8.250 nan 0.000 0.523 91 Q N 2.064 121.917 119.800 0.087 0.000 2.398 91 Q HA 0.190 4.518 4.340 -0.019 0.000 0.251 91 Q C -2.619 173.557 176.000 0.294 0.000 0.999 91 Q CA -2.393 53.495 55.803 0.142 0.000 0.874 91 Q CB 1.037 29.843 28.738 0.113 0.000 1.215 91 Q HN 0.092 nan 8.270 nan 0.000 0.470 92 P HA -0.152 nan 4.420 nan 0.000 0.262 92 P C -0.641 176.724 177.300 0.109 0.000 1.151 92 P CA 0.699 63.868 63.100 0.116 0.000 0.757 92 P CB -0.024 31.675 31.700 -0.002 0.000 0.754 93 Y N 1.216 121.485 120.300 -0.053 0.000 2.335 93 Y HA 0.473 5.011 4.550 -0.020 0.000 0.323 93 Y C 0.323 176.204 175.900 -0.032 0.000 1.224 93 Y CA -1.220 56.844 58.100 -0.059 0.000 1.241 93 Y CB 0.500 38.822 38.460 -0.229 0.000 1.235 93 Y HN 0.181 nan 8.280 nan 0.000 0.492 94 N N 2.178 120.989 118.700 0.187 0.000 2.498 94 N HA 0.404 5.133 4.740 -0.019 0.000 0.287 94 N C -1.647 174.045 175.510 0.304 0.000 1.097 94 N CA -0.501 52.650 53.050 0.169 0.000 0.973 94 N CB 1.934 40.505 38.487 0.139 0.000 1.153 94 N HN 0.711 nan 8.380 nan 0.000 0.472 95 L N 0.901 122.295 121.223 0.285 0.000 2.386 95 L HA 0.553 4.881 4.340 -0.019 0.000 0.271 95 L C -0.702 176.367 176.870 0.331 0.000 0.993 95 L CA -0.162 54.866 54.840 0.314 0.000 0.819 95 L CB 2.061 44.280 42.059 0.267 0.000 1.294 95 L HN 0.436 nan 8.230 nan 0.000 0.414 96 T N 5.786 120.488 114.554 0.246 0.000 2.886 96 T HA 0.683 5.021 4.350 -0.019 0.000 0.292 96 T C -0.761 174.041 174.700 0.170 0.000 1.012 96 T CA -0.195 62.023 62.100 0.197 0.000 0.982 96 T CB 1.266 70.207 68.868 0.122 0.000 1.018 96 T HN 0.434 nan 8.240 nan 0.000 0.451 97 I N 2.477 123.145 120.570 0.164 0.000 2.468 97 I HA 0.679 4.838 4.170 -0.019 0.000 0.285 97 I C -0.327 175.794 176.117 0.007 0.000 1.039 97 I CA -0.816 60.539 61.300 0.092 0.000 1.074 97 I CB 1.556 39.671 38.000 0.192 0.000 1.228 97 I HN 0.703 nan 8.210 nan 0.000 0.436 98 A N 5.798 128.544 122.820 -0.124 0.000 2.414 98 A HA 0.827 5.136 4.320 -0.019 0.000 0.306 98 A C -2.015 175.305 177.584 -0.441 0.000 1.054 98 A CA -0.393 51.495 52.037 -0.249 0.000 0.724 98 A CB 1.012 19.865 19.000 -0.244 0.000 1.267 98 A HN 0.658 nan 8.150 nan 0.000 0.418 99 W N 0.795 121.778 121.300 -0.528 0.000 2.666 99 W HA 0.745 5.394 4.660 -0.018 0.000 0.334 99 W C -1.007 175.080 176.519 -0.719 0.000 1.051 99 W CA -0.177 56.878 57.345 -0.484 0.000 1.224 99 W CB 1.638 30.764 29.460 -0.557 0.000 1.405 99 W HN 0.516 nan 8.180 nan 0.000 0.513 100 F N 1.226 121.187 119.950 0.018 0.000 2.588 100 F HA 0.554 5.070 4.527 -0.019 0.000 0.314 100 F C 0.115 175.883 175.800 -0.053 0.000 1.069 100 F CA -1.495 56.486 58.000 -0.031 0.000 0.931 100 F CB 1.871 40.810 39.000 -0.101 0.000 1.260 100 F HN 0.086 nan 8.300 nan 0.000 0.465 101 R N 1.938 122.483 120.500 0.074 0.000 2.407 101 R HA 0.646 4.975 4.340 -0.019 0.000 0.303 101 R C -1.005 175.247 176.300 -0.081 0.000 0.981 101 R CA -0.850 55.136 56.100 -0.190 0.000 0.905 101 R CB 1.305 31.451 30.300 -0.256 0.000 1.099 101 R HN 0.757 nan 8.270 nan 0.000 0.459 102 M N 3.419 122.923 119.600 -0.160 0.000 2.144 102 M HA 0.376 4.844 4.480 -0.019 0.000 0.356 102 M C -0.276 175.991 176.300 -0.054 0.000 1.217 102 M CA 0.132 55.380 55.300 -0.087 0.000 1.087 102 M CB 1.704 34.238 32.600 -0.109 0.000 1.609 102 M HN 0.710 nan 8.290 nan 0.000 0.467 103 G N 2.318 111.127 108.800 0.015 0.000 2.857 103 G HA2 0.597 4.545 3.960 -0.019 0.000 0.217 103 G HA3 0.597 4.545 3.960 -0.019 0.000 0.217 103 G C -0.532 174.396 174.900 0.046 0.000 1.357 103 G CA -0.824 44.291 45.100 0.025 0.000 1.033 103 G HN 0.910 nan 8.290 nan 0.000 0.571 104 G N -0.560 108.264 108.800 0.040 0.000 2.396 104 G HA2 0.321 4.269 3.960 -0.019 0.000 0.292 104 G HA3 0.321 4.269 3.960 -0.019 0.000 0.292 104 G C 0.466 175.400 174.900 0.057 0.000 1.106 104 G CA 0.384 45.507 45.100 0.039 0.000 1.055 104 G HN 0.945 nan 8.290 nan 0.000 0.424 105 N N -0.524 118.228 118.700 0.087 0.000 2.710 105 N HA -0.249 4.479 4.740 -0.019 0.000 0.249 105 N C 0.138 175.710 175.510 0.102 0.000 1.059 105 N CA 1.374 54.470 53.050 0.076 0.000 0.720 105 N CB -1.528 36.937 38.487 -0.036 0.000 0.983 105 N HN 0.972 nan 8.380 nan 0.000 0.544 106 c N -3.326 115.441 118.600 0.279 0.000 3.318 106 c HA 0.976 5.534 4.570 -0.019 0.000 0.322 106 c C -0.694 173.614 174.090 0.362 0.000 1.398 106 c CA -0.571 55.962 56.329 0.340 0.000 1.339 106 c CB 1.507 44.117 42.510 0.167 0.000 1.668 106 c HN 0.677 nan 8.230 nan 0.000 0.462 107 A N 0.905 123.951 122.820 0.377 0.000 2.459 107 A HA 0.794 5.102 4.320 -0.019 0.000 0.296 107 A C -1.210 176.605 177.584 0.385 0.000 1.039 107 A CA -0.394 51.788 52.037 0.243 0.000 0.698 107 A CB 0.733 19.696 19.000 -0.061 0.000 1.261 107 A HN 0.937 nan 8.150 nan 0.000 0.405 108 I N 3.217 123.978 120.570 0.319 0.000 2.315 108 I HA 0.325 4.483 4.170 -0.019 0.000 0.291 108 I C -2.290 174.060 176.117 0.389 0.000 1.006 108 I CA -2.012 59.487 61.300 0.332 0.000 1.265 108 I CB 1.834 39.977 38.000 0.239 0.000 1.387 108 I HN 0.340 nan 8.210 nan 0.000 0.475 109 P HA 0.215 nan 4.420 nan 0.000 0.271 109 P C 0.163 177.461 177.300 -0.004 0.000 1.220 109 P CA 0.205 63.330 63.100 0.042 0.000 0.768 109 P CB 1.014 32.790 31.700 0.126 0.000 0.848 110 I N 0.420 120.871 120.570 -0.199 0.000 3.136 110 I HA 0.119 4.277 4.170 -0.019 0.000 0.262 110 I C 0.865 176.833 176.117 -0.248 0.000 1.132 110 I CA 0.800 62.032 61.300 -0.114 0.000 1.450 110 I CB 0.370 38.195 38.000 -0.292 0.000 1.315 110 I HN 0.313 nan 8.210 nan 0.000 0.460 111 T N 0.974 115.269 114.554 -0.432 0.000 2.956 111 T HA 0.632 4.971 4.350 -0.019 0.000 0.312 111 T C -1.513 172.937 174.700 -0.417 0.000 1.151 111 T CA -0.435 61.265 62.100 -0.666 0.000 1.024 111 T CB 1.571 69.575 68.868 -1.439 0.000 1.140 111 T HN -0.156 nan 8.240 nan 0.000 0.473 112 V N 5.662 125.367 119.914 -0.349 0.000 2.760 112 V HA 0.721 4.830 4.120 -0.019 0.000 0.309 112 V C -0.345 175.653 176.094 -0.159 0.000 1.077 112 V CA -0.934 61.249 62.300 -0.196 0.000 0.910 112 V CB 1.748 33.496 31.823 -0.126 0.000 1.008 112 V HN 0.967 nan 8.190 nan 0.000 0.424 113 M N 1.986 121.524 119.600 -0.103 0.000 2.386 113 M HA 0.805 5.274 4.480 -0.019 0.000 0.293 113 M C -1.271 174.908 176.300 -0.202 0.000 1.120 113 M CA -0.608 54.585 55.300 -0.178 0.000 0.909 113 M CB 2.785 35.292 32.600 -0.154 0.000 1.661 113 M HN 0.581 nan 8.290 nan 0.000 0.452 114 E N 1.451 121.425 120.200 -0.377 0.000 2.312 114 E HA 0.764 5.102 4.350 -0.019 0.000 0.267 114 E C -2.055 174.262 176.600 -0.471 0.000 0.894 114 E CA -0.532 55.737 56.400 -0.218 0.000 0.773 114 E CB 2.777 32.439 29.700 -0.062 0.000 1.241 114 E HN 0.623 nan 8.360 nan 0.000 0.432 115 Y N -0.498 119.811 120.300 0.014 0.000 2.544 115 Y HA 0.591 5.130 4.550 -0.020 0.000 0.342 115 Y C -0.031 175.842 175.900 -0.045 0.000 1.062 115 Y CA -0.837 57.250 58.100 -0.023 0.000 1.023 115 Y CB 2.376 40.817 38.460 -0.031 0.000 1.308 115 Y HN 0.422 nan 8.280 nan 0.000 0.457 116 T N 0.305 114.901 114.554 0.070 0.000 2.787 116 T HA 0.465 4.803 4.350 -0.019 0.000 0.297 116 T C -0.942 173.710 174.700 -0.079 0.000 1.221 116 T CA -0.513 61.578 62.100 -0.016 0.000 1.006 116 T CB 1.017 69.891 68.868 0.010 0.000 1.328 116 T HN 0.638 nan 8.240 nan 0.000 0.509 117 E N -0.135 120.006 120.200 -0.099 0.000 2.539 117 E HA -0.161 4.177 4.350 -0.019 0.000 0.253 117 E C -0.244 176.230 176.600 -0.209 0.000 1.145 117 E CA 0.453 56.786 56.400 -0.110 0.000 0.738 117 E CB -2.601 27.065 29.700 -0.056 0.000 1.308 117 E HN 0.636 nan 8.360 nan 0.000 0.409 118 c N 0.729 119.065 118.600 -0.439 0.000 2.593 118 c HA 0.433 4.991 4.570 -0.019 0.000 0.409 118 c C 1.374 175.081 174.090 -0.640 0.000 1.304 118 c CA -0.303 55.590 56.329 -0.728 0.000 2.007 118 c CB 0.925 42.490 42.510 -1.575 0.000 2.614 118 c HN 0.452 nan 8.230 nan 0.000 0.585 119 S N 1.107 116.613 115.700 -0.324 0.000 2.525 119 S HA 0.418 4.876 4.470 -0.019 0.000 0.290 119 S C 0.158 174.793 174.600 0.058 0.000 1.152 119 S CA -0.463 57.701 58.200 -0.060 0.000 1.072 119 S CB 0.444 63.641 63.200 -0.005 0.000 1.027 119 S HN 0.658 nan 8.310 nan 0.000 0.500 120 Y N 2.735 123.116 120.300 0.135 0.000 2.519 120 Y HA 0.128 4.666 4.550 -0.019 0.000 0.287 120 Y C 2.406 178.347 175.900 0.068 0.000 1.128 120 Y CA 1.072 59.261 58.100 0.148 0.000 1.282 120 Y CB -0.409 38.109 38.460 0.096 0.000 1.027 120 Y HN 0.849 nan 8.280 nan 0.000 0.551 121 N N 0.598 119.400 118.700 0.170 0.000 2.295 121 N HA 0.161 4.890 4.740 -0.019 0.000 0.221 121 N C 0.293 175.838 175.510 0.059 0.000 1.129 121 N CA -0.007 53.099 53.050 0.094 0.000 0.836 121 N CB -0.155 38.373 38.487 0.068 0.000 1.040 121 N HN 0.190 nan 8.380 nan 0.000 0.494 122 K N -0.393 120.041 120.400 0.056 0.000 2.306 122 K HA 0.546 4.854 4.320 -0.019 0.000 0.236 122 K C -0.147 176.468 176.600 0.026 0.000 1.013 122 K CA -0.650 55.653 56.287 0.027 0.000 0.857 122 K CB 1.654 34.157 32.500 0.005 0.000 1.214 122 K HN 0.176 nan 8.250 nan 0.000 0.449 123 S N 0.904 116.609 115.700 0.009 0.000 2.563 123 S HA -0.060 4.398 4.470 -0.019 0.000 0.269 123 S C -0.005 174.592 174.600 -0.004 0.000 1.364 123 S CA -0.406 57.794 58.200 -0.001 0.000 1.010 123 S CB 0.126 63.322 63.200 -0.007 0.000 0.877 123 S HN 0.366 nan 8.310 nan 0.000 0.549 124 L N 2.281 123.491 121.223 -0.022 0.000 2.462 124 L HA 0.431 4.759 4.340 -0.019 0.000 0.272 124 L C 1.324 178.113 176.870 -0.136 0.000 1.166 124 L CA 1.570 56.384 54.840 -0.043 0.000 0.880 124 L CB -0.433 41.587 42.059 -0.065 0.000 1.142 124 L HN 0.909 nan 8.230 nan 0.000 0.473 125 G N 3.265 111.912 108.800 -0.255 0.000 2.220 125 G HA2 -0.294 3.654 3.960 -0.019 0.000 0.269 125 G HA3 -0.294 3.654 3.960 -0.019 0.000 0.269 125 G C 0.567 175.288 174.900 -0.297 0.000 0.977 125 G CA 0.315 45.023 45.100 -0.655 0.000 0.634 125 G HN 1.332 nan 8.290 nan 0.000 0.539 126 A N 0.133 122.879 122.820 -0.124 0.000 2.990 126 A HA 0.570 4.878 4.320 -0.019 0.000 0.282 126 A C 0.726 178.284 177.584 -0.044 0.000 1.688 126 A CA 0.707 52.721 52.037 -0.038 0.000 1.391 126 A CB -0.673 18.315 19.000 -0.020 0.000 1.112 126 A HN 0.939 nan 8.150 nan 0.000 0.588 127 c N 1.991 120.585 118.600 -0.011 0.000 2.614 127 c HA 0.563 5.121 4.570 -0.019 0.000 0.320 127 c C -0.969 173.123 174.090 0.004 0.000 1.200 127 c CA -0.951 55.355 56.329 -0.038 0.000 1.700 127 c CB 1.890 44.370 42.510 -0.048 0.000 2.275 127 c HN 0.643 nan 8.230 nan 0.000 0.492 128 P HA 0.012 nan 4.420 nan 0.000 0.223 128 P C -0.162 177.133 177.300 -0.008 0.000 1.151 128 P CA 1.418 64.509 63.100 -0.014 0.000 0.787 128 P CB 0.309 31.994 31.700 -0.025 0.000 0.788 129 I N -0.483 120.086 120.570 -0.001 0.000 2.533 129 I HA 0.399 4.557 4.170 -0.019 0.000 0.290 129 I C 0.066 176.180 176.117 -0.005 0.000 1.056 129 I CA -0.820 60.473 61.300 -0.012 0.000 1.057 129 I CB 2.631 40.620 38.000 -0.017 0.000 1.240 129 I HN -0.312 nan 8.210 nan 0.000 0.423 130 R N 2.742 123.206 120.500 -0.060 0.000 2.584 130 R HA 0.433 4.761 4.340 -0.019 0.000 0.276 130 R C -0.821 175.369 176.300 -0.184 0.000 1.046 130 R CA -0.849 55.155 56.100 -0.160 0.000 0.906 130 R CB 2.519 32.744 30.300 -0.126 0.000 1.215 130 R HN 0.726 nan 8.270 nan 0.000 0.449 131 T N -0.470 113.943 114.554 -0.235 0.000 2.898 131 T HA 0.048 4.387 4.350 -0.019 0.000 0.301 131 T C 0.406 174.999 174.700 -0.178 0.000 1.049 131 T CA -0.656 61.337 62.100 -0.178 0.000 1.095 131 T CB 1.059 69.845 68.868 -0.137 0.000 0.976 131 T HN 0.422 nan 8.240 nan 0.000 0.539 132 Q N 2.425 122.132 119.800 -0.156 0.000 2.300 132 Q HA 0.231 4.559 4.340 -0.019 0.000 0.280 132 Q C -2.444 173.519 176.000 -0.062 0.000 1.033 132 Q CA -1.301 54.435 55.803 -0.112 0.000 0.903 132 Q CB -0.013 28.639 28.738 -0.143 0.000 1.195 132 Q HN 0.440 nan 8.270 nan 0.000 0.386 133 P HA -0.017 nan 4.420 nan 0.000 0.264 133 P C -1.013 176.333 177.300 0.078 0.000 1.183 133 P CA 0.370 63.487 63.100 0.028 0.000 0.763 133 P CB 0.607 32.421 31.700 0.191 0.000 0.807 134 R N 2.720 123.190 120.500 -0.050 0.000 2.460 134 R HA 0.481 4.809 4.340 -0.019 0.000 0.303 134 R C -0.981 175.235 176.300 -0.139 0.000 0.968 134 R CA -0.380 55.713 56.100 -0.012 0.000 0.889 134 R CB 1.039 31.316 30.300 -0.039 0.000 1.123 134 R HN 0.589 nan 8.270 nan 0.000 0.455 135 W N 0.858 122.144 121.300 -0.023 0.000 3.032 135 W HA 0.383 5.031 4.660 -0.020 0.000 0.335 135 W C -0.037 176.442 176.519 -0.068 0.000 1.154 135 W CA -0.476 56.859 57.345 -0.016 0.000 1.204 135 W CB 1.685 31.144 29.460 -0.003 0.000 1.416 135 W HN 0.274 nan 8.180 nan 0.000 0.521 136 N N 1.229 120.030 118.700 0.168 0.000 2.258 136 N HA 0.328 5.057 4.740 -0.019 0.000 0.299 136 N C -0.150 175.438 175.510 0.130 0.000 1.047 136 N CA -0.569 52.394 53.050 -0.146 0.000 0.814 136 N CB 1.446 39.683 38.487 -0.416 0.000 1.413 136 N HN 0.706 nan 8.380 nan 0.000 0.478 137 Y N -0.441 120.050 120.300 0.319 0.000 3.299 137 Y HA -0.427 4.111 4.550 -0.020 0.000 0.448 137 Y C 0.485 176.542 175.900 0.262 0.000 1.224 137 Y CA 1.260 59.540 58.100 0.300 0.000 2.431 137 Y CB -1.150 37.526 38.460 0.360 0.000 0.866 137 Y HN 0.557 nan 8.280 nan 0.000 0.499 138 Y N 0.904 121.364 120.300 0.267 0.000 2.444 138 Y HA 0.082 4.620 4.550 -0.020 0.000 0.249 138 Y C 1.850 177.437 175.900 -0.523 0.000 1.134 138 Y CA 0.300 58.327 58.100 -0.122 0.000 1.261 138 Y CB 0.096 38.648 38.460 0.152 0.000 1.143 138 Y HN 0.401 nan 8.280 nan 0.000 0.523 139 D N -0.931 119.351 120.400 -0.196 0.000 2.371 139 D HA -0.109 4.519 4.640 -0.019 0.000 0.221 139 D C 1.481 177.519 176.300 -0.437 0.000 0.986 139 D CA 1.161 54.753 54.000 -0.680 0.000 0.899 139 D CB -0.181 40.192 40.800 -0.712 0.000 0.902 139 D HN 0.377 nan 8.370 nan 0.000 0.530 140 S N -0.043 115.544 115.700 -0.190 0.000 2.558 140 S HA 0.044 4.502 4.470 -0.019 0.000 0.217 140 S C 1.193 175.828 174.600 0.058 0.000 0.975 140 S CA -0.405 57.780 58.200 -0.025 0.000 0.912 140 S CB -0.787 62.475 63.200 0.103 0.000 0.776 140 S HN 0.472 nan 8.310 nan 0.000 0.526 141 F N -0.638 119.242 119.950 -0.116 0.000 2.915 141 F HA 0.636 5.151 4.527 -0.021 0.000 0.347 141 F C -0.118 175.605 175.800 -0.127 0.000 1.104 141 F CA -0.896 57.041 58.000 -0.105 0.000 1.126 141 F CB 0.160 39.097 39.000 -0.106 0.000 1.145 141 F HN -0.009 nan 8.300 nan 0.000 0.541 142 S N 0.878 116.188 115.700 -0.648 0.000 2.634 142 S HA 0.958 5.416 4.470 -0.019 0.000 0.296 142 S C -0.621 173.582 174.600 -0.661 0.000 1.104 142 S CA -0.324 57.475 58.200 -0.667 0.000 0.920 142 S CB 1.882 64.697 63.200 -0.642 0.000 1.111 142 S HN 0.594 nan 8.310 nan 0.000 0.493 143 A N 0.664 123.120 122.820 -0.606 0.000 2.601 143 A HA 0.719 5.028 4.320 -0.019 0.000 0.291 143 A C -0.870 176.506 177.584 -0.346 0.000 1.075 143 A CA -0.721 51.132 52.037 -0.306 0.000 0.671 143 A CB 0.502 19.386 19.000 -0.192 0.000 1.277 143 A HN 1.311 nan 8.150 nan 0.000 0.417 144 V N 0.356 120.223 119.914 -0.078 0.000 2.644 144 V HA 0.751 4.859 4.120 -0.019 0.000 0.295 144 V C 0.657 176.723 176.094 -0.048 0.000 1.053 144 V CA 0.127 62.363 62.300 -0.106 0.000 0.987 144 V CB 0.918 32.777 31.823 0.061 0.000 1.006 144 V HN 1.792 nan 8.190 nan 0.000 0.472 145 S N 2.683 118.358 115.700 -0.042 0.000 2.587 145 S HA 0.150 4.609 4.470 -0.019 0.000 0.260 145 S C 0.927 175.552 174.600 0.042 0.000 1.353 145 S CA 0.189 58.387 58.200 -0.003 0.000 0.995 145 S CB 0.487 63.690 63.200 0.004 0.000 0.912 145 S HN 0.853 nan 8.310 nan 0.000 0.568 146 E N 1.408 121.632 120.200 0.040 0.000 2.097 146 E HA -0.210 4.129 4.350 -0.019 0.000 0.196 146 E C 1.319 177.952 176.600 0.056 0.000 1.000 146 E CA 1.876 58.304 56.400 0.048 0.000 0.804 146 E CB -0.557 29.165 29.700 0.038 0.000 0.740 146 E HN 0.960 nan 8.360 nan 0.000 0.454 147 D N -0.605 119.829 120.400 0.056 0.000 2.338 147 D HA -0.072 4.557 4.640 -0.019 0.000 0.239 147 D C -0.096 176.250 176.300 0.076 0.000 1.095 147 D CA 0.198 54.232 54.000 0.057 0.000 0.888 147 D CB -0.828 40.004 40.800 0.053 0.000 0.899 147 D HN 0.132 nan 8.370 nan 0.000 0.525 148 N N -1.572 117.190 118.700 0.103 0.000 2.732 148 N HA -0.195 4.533 4.740 -0.019 0.000 0.250 148 N C -0.021 175.611 175.510 0.203 0.000 1.097 148 N CA 0.644 53.785 53.050 0.152 0.000 0.812 148 N CB -0.669 37.907 38.487 0.148 0.000 1.148 148 N HN 0.172 nan 8.380 nan 0.000 0.572 149 L N -1.219 120.123 121.223 0.198 0.000 2.817 149 L HA 0.415 4.744 4.340 -0.019 0.000 0.248 149 L C 1.328 178.430 176.870 0.386 0.000 1.133 149 L CA 0.627 55.620 54.840 0.255 0.000 0.935 149 L CB 0.394 42.548 42.059 0.159 0.000 1.266 149 L HN 0.240 nan 8.230 nan 0.000 0.535 150 G N -1.837 107.127 108.800 0.273 0.000 2.537 150 G HA2 0.450 4.398 3.960 -0.019 0.000 0.323 150 G HA3 0.450 4.398 3.960 -0.019 0.000 0.323 150 G C -1.676 173.166 174.900 -0.096 0.000 1.207 150 G CA -0.305 44.891 45.100 0.161 0.000 0.976 150 G HN -0.126 nan 8.290 nan 0.000 0.487 151 F N 0.956 120.509 119.950 -0.661 0.000 2.553 151 F HA 0.548 5.064 4.527 -0.018 0.000 0.335 151 F C -0.905 174.546 175.800 -0.582 0.000 1.148 151 F CA -0.994 56.441 58.000 -0.941 0.000 0.963 151 F CB 1.863 39.693 39.000 -1.949 0.000 1.217 151 F HN 0.368 nan 8.300 nan 0.000 0.441 152 L N 6.796 127.615 121.223 -0.674 0.000 2.295 152 L HA 0.621 4.950 4.340 -0.019 0.000 0.285 152 L C -1.170 175.352 176.870 -0.579 0.000 1.035 152 L CA -0.230 54.316 54.840 -0.491 0.000 0.806 152 L CB 1.219 43.036 42.059 -0.403 0.000 1.214 152 L HN 0.641 nan 8.230 nan 0.000 0.426 153 M N 4.722 124.112 119.600 -0.351 0.000 2.321 153 M HA 0.410 4.879 4.480 -0.019 0.000 0.315 153 M C -1.230 174.981 176.300 -0.149 0.000 1.052 153 M CA -0.618 54.584 55.300 -0.164 0.000 0.936 153 M CB 1.638 34.343 32.600 0.176 0.000 1.639 153 M HN 0.464 nan 8.290 nan 0.000 0.433 154 H N 1.999 121.155 119.070 0.143 0.000 2.519 154 H HA 0.397 4.941 4.556 -0.020 0.000 0.316 154 H C 0.389 175.657 175.328 -0.101 0.000 1.065 154 H CA -0.196 55.862 56.048 0.016 0.000 1.264 154 H CB 1.427 31.088 29.762 -0.169 0.000 1.413 154 H HN 0.991 nan 8.280 nan 0.000 0.465 155 A N 3.953 126.826 122.820 0.089 0.000 2.596 155 A HA -0.152 4.157 4.320 -0.019 0.000 0.300 155 A C -2.083 175.462 177.584 -0.065 0.000 1.495 155 A CA -0.120 51.920 52.037 0.004 0.000 0.769 155 A CB -1.779 17.065 19.000 -0.260 0.000 1.047 155 A HN 0.441 nan 8.150 nan 0.000 0.436 156 P HA 0.390 nan 4.420 nan 0.000 0.271 156 P C 0.458 177.750 177.300 -0.014 0.000 1.216 156 P CA 0.677 63.734 63.100 -0.072 0.000 0.776 156 P CB 0.733 32.599 31.700 0.277 0.000 0.881 157 A N 3.211 125.877 122.820 -0.255 0.000 2.507 157 A HA -0.051 4.258 4.320 -0.019 0.000 0.235 157 A C 1.108 178.701 177.584 0.014 0.000 1.070 157 A CA -0.207 51.770 52.037 -0.100 0.000 0.768 157 A CB -0.734 18.152 19.000 -0.189 0.000 1.011 157 A HN 0.609 nan 8.150 nan 0.000 0.502 158 F N 0.890 120.725 119.950 -0.193 0.000 2.147 158 F HA -0.198 4.317 4.527 -0.020 0.000 0.301 158 F C 1.773 177.323 175.800 -0.416 0.000 1.084 158 F CA 2.590 60.316 58.000 -0.457 0.000 1.268 158 F CB -0.140 38.719 39.000 -0.234 0.000 1.009 158 F HN 0.735 nan 8.300 nan 0.000 0.486 159 E N -0.699 119.382 120.200 -0.198 0.000 2.472 159 E HA -0.106 4.232 4.350 -0.019 0.000 0.200 159 E C 2.127 178.683 176.600 -0.073 0.000 1.046 159 E CA 1.140 57.439 56.400 -0.168 0.000 0.871 159 E CB -0.769 28.898 29.700 -0.056 0.000 0.806 159 E HN 0.554 nan 8.360 nan 0.000 0.533 160 T N -1.978 112.582 114.554 0.011 0.000 3.035 160 T HA 0.121 4.459 4.350 -0.019 0.000 0.268 160 T C 1.121 176.030 174.700 0.348 0.000 1.109 160 T CA 0.279 62.566 62.100 0.311 0.000 1.119 160 T CB -0.186 68.978 68.868 0.493 0.000 0.900 160 T HN 0.133 nan 8.240 nan 0.000 0.503 161 A N 0.821 123.666 122.820 0.042 0.000 2.565 161 A HA 0.575 4.884 4.320 -0.019 0.000 0.237 161 A C 1.090 178.734 177.584 0.101 0.000 1.053 161 A CA 0.356 52.452 52.037 0.099 0.000 0.755 161 A CB -0.794 18.069 19.000 -0.228 0.000 0.980 161 A HN 1.327 nan 8.150 nan 0.000 0.506 162 G N 0.403 109.312 108.800 0.182 0.000 2.334 162 G HA2 0.397 4.346 3.960 -0.019 0.000 0.249 162 G HA3 0.397 4.346 3.960 -0.019 0.000 0.249 162 G C -0.580 174.380 174.900 0.100 0.000 1.327 162 G CA -0.043 45.096 45.100 0.065 0.000 0.979 162 G HN 1.073 nan 8.290 nan 0.000 0.471 163 T N 0.737 115.241 114.554 -0.083 0.000 2.807 163 T HA 0.703 5.041 4.350 -0.019 0.000 0.279 163 T C -1.440 173.146 174.700 -0.191 0.000 0.993 163 T CA 0.026 62.112 62.100 -0.023 0.000 0.970 163 T CB 1.100 69.945 68.868 -0.039 0.000 0.950 163 T HN 0.423 nan 8.240 nan 0.000 0.441 164 Y N 1.830 122.213 120.300 0.139 0.000 2.524 164 Y HA 0.682 5.221 4.550 -0.017 0.000 0.344 164 Y C -0.690 175.340 175.900 0.216 0.000 1.012 164 Y CA -1.442 56.759 58.100 0.168 0.000 1.068 164 Y CB 1.377 39.940 38.460 0.172 0.000 1.249 164 Y HN 0.286 nan 8.280 nan 0.000 0.468 165 L N 2.902 124.300 121.223 0.292 0.000 2.372 165 L HA 0.451 4.779 4.340 -0.019 0.000 0.274 165 L C -0.316 176.497 176.870 -0.094 0.000 0.988 165 L CA -1.001 53.897 54.840 0.097 0.000 0.833 165 L CB 1.668 43.711 42.059 -0.028 0.000 1.236 165 L HN 0.579 nan 8.230 nan 0.000 0.410 166 R N 3.853 124.092 120.500 -0.435 0.000 2.216 166 R HA 0.486 4.815 4.340 -0.019 0.000 0.332 166 R C -1.131 174.883 176.300 -0.477 0.000 1.056 166 R CA -0.440 55.032 56.100 -1.046 0.000 0.901 166 R CB 0.596 30.154 30.300 -1.237 0.000 1.039 166 R HN 0.630 nan 8.270 nan 0.000 0.456 167 L N 5.981 126.981 121.223 -0.371 0.000 2.280 167 L HA 0.389 4.717 4.340 -0.019 0.000 0.287 167 L C -1.212 175.560 176.870 -0.162 0.000 1.023 167 L CA -0.765 53.960 54.840 -0.192 0.000 0.819 167 L CB 1.590 43.640 42.059 -0.015 0.000 1.212 167 L HN 0.395 nan 8.230 nan 0.000 0.420 168 V N 5.033 124.866 119.914 -0.136 0.000 2.384 168 V HA 0.410 4.518 4.120 -0.019 0.000 0.287 168 V C -0.281 175.814 176.094 0.002 0.000 1.020 168 V CA -0.706 61.582 62.300 -0.021 0.000 0.850 168 V CB 1.546 33.400 31.823 0.052 0.000 0.987 168 V HN 0.649 nan 8.190 nan 0.000 0.436 169 K N 5.416 125.869 120.400 0.087 0.000 2.450 169 K HA 0.650 4.958 4.320 -0.019 0.000 0.257 169 K C -1.393 175.349 176.600 0.236 0.000 0.953 169 K CA -0.544 55.819 56.287 0.126 0.000 0.844 169 K CB 1.336 33.878 32.500 0.070 0.000 1.103 169 K HN 0.664 nan 8.250 nan 0.000 0.429 170 I N 5.721 126.514 120.570 0.370 0.000 2.328 170 I HA 0.169 4.327 4.170 -0.019 0.000 0.287 170 I C 0.096 176.357 176.117 0.239 0.000 1.012 170 I CA -0.525 60.923 61.300 0.248 0.000 1.195 170 I CB 1.033 39.069 38.000 0.061 0.000 1.350 170 I HN 0.906 nan 8.210 nan 0.000 0.464 171 N N 4.378 123.203 118.700 0.207 0.000 1.347 171 N HA -0.296 4.433 4.740 -0.019 0.000 0.141 171 N C 0.390 175.997 175.510 0.162 0.000 0.677 171 N CA 1.823 54.979 53.050 0.177 0.000 1.016 171 N CB -0.532 38.057 38.487 0.171 0.000 1.268 171 N HN 0.596 nan 8.380 nan 0.000 0.487 172 D N -0.504 119.992 120.400 0.161 0.000 2.363 172 D HA 0.109 4.737 4.640 -0.019 0.000 0.214 172 D C 0.105 176.504 176.300 0.165 0.000 1.093 172 D CA -0.162 53.916 54.000 0.129 0.000 0.837 172 D CB -0.147 40.710 40.800 0.095 0.000 0.948 172 D HN 0.342 nan 8.370 nan 0.000 0.507 173 W N 1.893 123.197 121.300 0.007 0.000 2.272 173 W HA 0.267 4.915 4.660 -0.020 0.000 0.318 173 W C -0.430 176.078 176.519 -0.018 0.000 1.255 173 W CA 0.221 57.561 57.345 -0.009 0.000 1.200 173 W CB 0.918 30.370 29.460 -0.014 0.000 1.170 173 W HN -0.373 nan 8.180 nan 0.000 0.549 174 T N 6.009 120.136 114.554 -0.711 0.000 2.848 174 T HA 0.217 4.555 4.350 -0.019 0.000 0.285 174 T C -1.442 172.627 174.700 -1.052 0.000 0.995 174 T CA -0.647 61.046 62.100 -0.678 0.000 0.970 174 T CB 1.485 70.136 68.868 -0.360 0.000 0.976 174 T HN 0.473 nan 8.240 nan 0.000 0.441 175 E N 3.569 123.273 120.200 -0.827 0.000 2.224 175 E HA 0.525 4.863 4.350 -0.019 0.000 0.265 175 E C -1.287 175.113 176.600 -0.333 0.000 0.878 175 E CA -0.592 55.451 56.400 -0.595 0.000 0.759 175 E CB 1.136 30.535 29.700 -0.501 0.000 1.164 175 E HN 0.533 nan 8.360 nan 0.000 0.414 176 I N 3.696 124.101 120.570 -0.276 0.000 2.389 176 I HA 0.273 4.431 4.170 -0.019 0.000 0.288 176 I C -0.547 175.464 176.117 -0.177 0.000 0.999 176 I CA -0.504 60.658 61.300 -0.230 0.000 1.129 176 I CB 2.115 39.966 38.000 -0.248 0.000 1.288 176 I HN 0.451 nan 8.210 nan 0.000 0.444 177 T N 5.477 119.937 114.554 -0.156 0.000 2.823 177 T HA 0.324 4.663 4.350 -0.019 0.000 0.279 177 T C -0.537 174.071 174.700 -0.153 0.000 0.998 177 T CA -0.567 61.450 62.100 -0.139 0.000 0.994 177 T CB 1.841 70.641 68.868 -0.114 0.000 0.960 177 T HN 0.513 nan 8.240 nan 0.000 0.448 178 Q N 2.109 121.780 119.800 -0.215 0.000 2.282 178 Q HA 0.589 4.918 4.340 -0.019 0.000 0.260 178 Q C -1.696 174.143 176.000 -0.267 0.000 0.964 178 Q CA -0.683 55.044 55.803 -0.127 0.000 0.880 178 Q CB 0.766 29.432 28.738 -0.121 0.000 1.286 178 Q HN 0.571 nan 8.270 nan 0.000 0.445 179 F N 3.521 123.554 119.950 0.139 0.000 2.518 179 F HA 0.471 4.987 4.527 -0.019 0.000 0.323 179 F C -0.326 175.553 175.800 0.130 0.000 1.129 179 F CA -0.689 57.411 58.000 0.167 0.000 0.920 179 F CB 1.397 40.545 39.000 0.246 0.000 1.160 179 F HN 0.399 nan 8.300 nan 0.000 0.440 180 I N 5.013 125.665 120.570 0.138 0.000 2.306 180 I HA 0.215 4.374 4.170 -0.019 0.000 0.288 180 I C -0.808 175.433 176.117 0.208 0.000 1.036 180 I CA -0.715 60.622 61.300 0.062 0.000 1.221 180 I CB 1.035 38.848 38.000 -0.312 0.000 1.385 180 I HN 0.341 nan 8.210 nan 0.000 0.472 181 L N 8.172 129.582 121.223 0.311 0.000 2.290 181 L HA 0.397 4.725 4.340 -0.019 0.000 0.284 181 L C -0.244 176.786 176.870 0.266 0.000 1.078 181 L CA 0.361 55.372 54.840 0.284 0.000 0.815 181 L CB 0.419 42.666 42.059 0.314 0.000 1.162 181 L HN 0.501 nan 8.230 nan 0.000 0.435 182 E N 4.451 124.785 120.200 0.224 0.000 2.238 182 E HA 0.378 4.716 4.350 -0.019 0.000 0.267 182 E C -1.163 175.541 176.600 0.173 0.000 0.887 182 E CA -0.762 55.769 56.400 0.218 0.000 0.769 182 E CB 1.666 31.489 29.700 0.206 0.000 1.187 182 E HN 0.602 nan 8.360 nan 0.000 0.416 183 H N 2.102 121.229 119.070 0.095 0.000 2.476 183 H HA 0.267 4.812 4.556 -0.018 0.000 0.328 183 H C 0.662 176.087 175.328 0.163 0.000 1.073 183 H CA -0.631 55.506 56.048 0.148 0.000 1.229 183 H CB 1.513 31.415 29.762 0.233 0.000 1.432 183 H HN 0.295 nan 8.280 nan 0.000 0.477 184 R N 1.757 122.361 120.500 0.173 0.000 2.161 184 R HA 0.096 4.424 4.340 -0.019 0.000 0.213 184 R C 0.923 177.316 176.300 0.155 0.000 1.055 184 R CA 0.125 56.305 56.100 0.133 0.000 0.996 184 R CB 0.165 30.490 30.300 0.042 0.000 0.901 184 R HN 0.524 nan 8.270 nan 0.000 0.456 185 A N 1.022 123.952 122.820 0.182 0.000 2.366 185 A HA 0.044 4.352 4.320 -0.019 0.000 0.250 185 A C 1.052 178.694 177.584 0.097 0.000 1.099 185 A CA -0.112 52.002 52.037 0.128 0.000 0.794 185 A CB 0.459 19.535 19.000 0.126 0.000 1.056 185 A HN 0.060 nan 8.150 nan 0.000 0.499 186 K N -0.290 120.071 120.400 -0.065 0.000 2.404 186 K HA 0.392 4.700 4.320 -0.019 0.000 0.194 186 K C 0.627 176.810 176.600 -0.694 0.000 1.023 186 K CA 0.578 56.720 56.287 -0.242 0.000 1.094 186 K CB -0.123 32.287 32.500 -0.151 0.000 0.841 186 K HN 1.467 nan 8.250 nan 0.000 0.523 187 G N -0.885 107.530 108.800 -0.642 0.000 2.428 187 G HA2 0.318 4.266 3.960 -0.019 0.000 0.304 187 G HA3 0.318 4.266 3.960 -0.019 0.000 0.304 187 G C -1.024 173.760 174.900 -0.193 0.000 1.303 187 G CA -0.726 43.940 45.100 -0.723 0.000 0.825 187 G HN 0.106 nan 8.290 nan 0.000 0.484 188 S N -1.257 114.393 115.700 -0.084 0.000 2.603 188 S HA 0.402 4.861 4.470 -0.019 0.000 0.268 188 S C 0.675 175.286 174.600 0.018 0.000 1.317 188 S CA -0.205 58.020 58.200 0.043 0.000 1.012 188 S CB 1.249 64.453 63.200 0.007 0.000 0.926 188 S HN 1.083 nan 8.310 nan 0.000 0.539 189 c N 2.954 121.588 118.600 0.056 0.000 2.676 189 c HA 0.174 4.733 4.570 -0.019 0.000 0.416 189 c C 2.146 176.215 174.090 -0.035 0.000 1.299 189 c CA -0.394 55.967 56.329 0.054 0.000 2.048 189 c CB -0.479 42.108 42.510 0.129 0.000 2.713 189 c HN 1.092 nan 8.230 nan 0.000 0.624 190 K N 2.544 122.875 120.400 -0.115 0.000 2.281 190 K HA -0.186 4.123 4.320 -0.019 0.000 0.203 190 K C 0.666 177.056 176.600 -0.349 0.000 1.046 190 K CA 2.079 58.196 56.287 -0.282 0.000 0.938 190 K CB -0.282 31.972 32.500 -0.410 0.000 0.737 190 K HN 0.910 nan 8.250 nan 0.000 0.458 191 Y N 0.710 120.978 120.300 -0.052 0.000 2.458 191 Y HA 0.326 4.865 4.550 -0.017 0.000 0.256 191 Y C 0.862 176.652 175.900 -0.185 0.000 1.159 191 Y CA -0.496 57.544 58.100 -0.101 0.000 1.261 191 Y CB 0.561 38.973 38.460 -0.081 0.000 1.119 191 Y HN 0.099 nan 8.280 nan 0.000 0.524 192 A N 1.503 124.284 122.820 -0.065 0.000 2.520 192 A HA 0.150 4.458 4.320 -0.019 0.000 0.245 192 A C 0.211 177.674 177.584 -0.201 0.000 1.072 192 A CA -0.280 51.648 52.037 -0.183 0.000 0.761 192 A CB -0.047 18.852 19.000 -0.169 0.000 1.004 192 A HN 0.187 nan 8.150 nan 0.000 0.499 193 L N 3.655 124.709 121.223 -0.283 0.000 2.483 193 L HA 0.193 4.521 4.340 -0.019 0.000 0.275 193 L C -1.561 175.174 176.870 -0.225 0.000 1.220 193 L CA -0.790 53.929 54.840 -0.201 0.000 0.833 193 L CB -0.346 41.654 42.059 -0.098 0.000 1.102 193 L HN 0.550 nan 8.230 nan 0.000 0.490 194 P HA 0.174 nan 4.420 nan 0.000 0.275 194 P C -0.874 176.398 177.300 -0.047 0.000 1.228 194 P CA -0.517 62.541 63.100 -0.070 0.000 0.786 194 P CB 1.214 32.906 31.700 -0.013 0.000 0.927 195 L N 4.102 125.288 121.223 -0.062 0.000 2.343 195 L HA 0.425 4.753 4.340 -0.019 0.000 0.278 195 L C -0.204 176.656 176.870 -0.016 0.000 0.996 195 L CA -0.199 54.624 54.840 -0.028 0.000 0.831 195 L CB 0.941 42.938 42.059 -0.105 0.000 1.232 195 L HN 0.261 nan 8.230 nan 0.000 0.413 196 R N 7.268 127.779 120.500 0.018 0.000 2.513 196 R HA 0.495 4.824 4.340 -0.019 0.000 0.283 196 R C -1.273 174.970 176.300 -0.094 0.000 1.535 196 R CA -0.394 55.705 56.100 -0.001 0.000 1.315 196 R CB 0.971 31.305 30.300 0.057 0.000 1.163 196 R HN 0.571 nan 8.270 nan 0.000 0.573 197 I N 4.231 124.680 120.570 -0.201 0.000 2.330 197 I HA 0.301 4.459 4.170 -0.019 0.000 0.289 197 I C -1.686 174.302 176.117 -0.215 0.000 1.001 197 I CA -2.189 58.850 61.300 -0.436 0.000 1.193 197 I CB 1.620 39.351 38.000 -0.448 0.000 1.345 197 I HN 0.133 nan 8.210 nan 0.000 0.461 198 P HA 0.224 nan 4.420 nan 0.000 0.271 198 P C -2.287 174.991 177.300 -0.037 0.000 1.218 198 P CA -1.252 61.821 63.100 -0.045 0.000 0.780 198 P CB 0.298 32.010 31.700 0.020 0.000 0.901 199 P HA -0.186 nan 4.420 nan 0.000 0.217 199 P C 1.587 178.894 177.300 0.012 0.000 1.148 199 P CA 1.686 64.784 63.100 -0.003 0.000 0.828 199 P CB -0.208 31.492 31.700 0.001 0.000 0.783 200 S N -1.085 114.628 115.700 0.021 0.000 2.481 200 S HA 0.036 4.495 4.470 -0.019 0.000 0.231 200 S C 1.975 176.607 174.600 0.054 0.000 0.996 200 S CA 0.705 58.924 58.200 0.032 0.000 0.942 200 S CB -1.069 62.151 63.200 0.034 0.000 0.768 200 S HN 0.119 nan 8.310 nan 0.000 0.520 201 A N 0.202 123.065 122.820 0.073 0.000 2.121 201 A HA 0.106 4.415 4.320 -0.019 0.000 0.218 201 A C 1.314 178.978 177.584 0.134 0.000 1.154 201 A CA 0.604 52.722 52.037 0.137 0.000 0.679 201 A CB -1.103 17.991 19.000 0.157 0.000 0.795 201 A HN 0.647 nan 8.150 nan 0.000 0.458 202 c N 1.798 120.453 118.600 0.092 0.000 2.349 202 c HA 0.565 5.124 4.570 -0.019 0.000 0.348 202 c C 0.088 174.242 174.090 0.106 0.000 1.223 202 c CA -0.922 55.477 56.329 0.116 0.000 1.746 202 c CB -1.937 40.622 42.510 0.081 0.000 2.360 202 c HN 0.432 nan 8.230 nan 0.000 0.533 203 L N 6.794 128.107 121.223 0.149 0.000 2.289 203 L HA 0.412 4.740 4.340 -0.019 0.000 0.285 203 L C 0.854 177.809 176.870 0.141 0.000 1.049 203 L CA -0.090 54.769 54.840 0.032 0.000 0.804 203 L CB 1.467 43.362 42.059 -0.274 0.000 1.195 203 L HN 0.760 nan 8.230 nan 0.000 0.428 204 S N 2.173 117.882 115.700 0.015 0.000 2.593 204 S HA 0.254 4.713 4.470 -0.019 0.000 0.269 204 S C -1.875 172.712 174.600 -0.021 0.000 1.334 204 S CA -1.089 57.092 58.200 -0.032 0.000 1.015 204 S CB 0.928 64.080 63.200 -0.080 0.000 0.912 204 S HN 0.417 nan 8.310 nan 0.000 0.541 205 P HA -0.155 nan 4.420 nan 0.000 0.216 205 P C 1.331 178.596 177.300 -0.059 0.000 1.153 205 P CA 1.386 64.277 63.100 -0.347 0.000 0.858 205 P CB -0.061 31.220 31.700 -0.698 0.000 0.789 206 Q N -0.193 119.549 119.800 -0.095 0.000 2.061 206 Q HA -0.137 4.192 4.340 -0.019 0.000 0.204 206 Q C 2.376 178.359 176.000 -0.028 0.000 0.984 206 Q CA 2.128 57.900 55.803 -0.051 0.000 0.846 206 Q CB -1.661 27.040 28.738 -0.062 0.000 0.902 206 Q HN 0.186 nan 8.270 nan 0.000 0.421 207 A N -0.288 122.496 122.820 -0.060 0.000 1.917 207 A HA -0.248 4.060 4.320 -0.019 0.000 0.219 207 A C 1.854 179.369 177.584 -0.115 0.000 1.182 207 A CA 1.726 53.693 52.037 -0.116 0.000 0.633 207 A CB -0.966 17.914 19.000 -0.201 0.000 0.819 207 A HN 0.499 nan 8.150 nan 0.000 0.448 208 Y N -0.752 119.564 120.300 0.026 0.000 2.263 208 Y HA -0.149 4.389 4.550 -0.019 0.000 0.292 208 Y C 2.801 178.717 175.900 0.026 0.000 1.130 208 Y CA 1.563 59.691 58.100 0.048 0.000 1.179 208 Y CB -0.271 38.242 38.460 0.089 0.000 0.998 208 Y HN 0.369 nan 8.280 nan 0.000 0.532 209 Q N -0.078 119.812 119.800 0.151 0.000 2.050 209 Q HA -0.278 4.051 4.340 -0.019 0.000 0.202 209 Q C 1.993 178.023 176.000 0.050 0.000 0.980 209 Q CA 1.725 57.575 55.803 0.079 0.000 0.840 209 Q CB -0.177 28.583 28.738 0.037 0.000 0.898 209 Q HN 0.426 nan 8.270 nan 0.000 0.424 210 Q N -0.776 119.042 119.800 0.029 0.000 2.500 210 Q HA 0.049 4.377 4.340 -0.019 0.000 0.213 210 Q C -0.185 175.823 176.000 0.012 0.000 0.974 210 Q CA 0.766 56.575 55.803 0.010 0.000 0.918 210 Q CB 0.418 29.151 28.738 -0.009 0.000 0.980 210 Q HN 0.423 nan 8.270 nan 0.000 0.505 211 G N -0.826 107.994 108.800 0.033 0.000 3.421 211 G HA2 -0.097 3.852 3.960 -0.019 0.000 0.686 211 G HA3 -0.097 3.852 3.960 -0.019 0.000 0.686 211 G C -0.999 173.909 174.900 0.014 0.000 1.056 211 G CA -0.524 44.597 45.100 0.035 0.000 0.891 211 G HN 0.065 nan 8.290 nan 0.000 0.514 212 V N 3.180 123.119 119.914 0.041 0.000 2.487 212 V HA 0.825 4.934 4.120 -0.019 0.000 0.298 212 V C 0.846 176.967 176.094 0.044 0.000 1.028 212 V CA -0.046 62.261 62.300 0.012 0.000 0.860 212 V CB 1.881 33.674 31.823 -0.049 0.000 0.991 212 V HN 1.417 nan 8.190 nan 0.000 0.427 213 T N 0.732 115.293 114.554 0.012 0.000 2.907 213 T HA 0.392 4.730 4.350 -0.019 0.000 0.284 213 T C 1.328 176.052 174.700 0.039 0.000 1.004 213 T CA -0.023 62.079 62.100 0.004 0.000 1.063 213 T CB 1.660 70.497 68.868 -0.051 0.000 0.992 213 T HN 0.719 nan 8.240 nan 0.000 0.483 214 V N -0.636 119.319 119.914 0.069 0.000 2.568 214 V HA -0.118 3.990 4.120 -0.019 0.000 0.253 214 V C 1.744 177.884 176.094 0.077 0.000 1.072 214 V CA 1.730 64.081 62.300 0.085 0.000 1.084 214 V CB -0.973 30.918 31.823 0.112 0.000 0.676 214 V HN 0.786 nan 8.190 nan 0.000 0.469 215 D N 1.620 122.071 120.400 0.085 0.000 2.103 215 D HA -0.098 4.531 4.640 -0.019 0.000 0.199 215 D C 2.583 178.897 176.300 0.023 0.000 0.978 215 D CA 2.046 56.081 54.000 0.058 0.000 0.829 215 D CB -0.375 40.462 40.800 0.061 0.000 0.981 215 D HN 0.728 nan 8.370 nan 0.000 0.464 216 S N 0.782 116.490 115.700 0.014 0.000 2.419 216 S HA -0.129 4.330 4.470 -0.019 0.000 0.233 216 S C 2.010 176.618 174.600 0.015 0.000 1.016 216 S CA 0.704 58.907 58.200 0.006 0.000 0.974 216 S CB -0.698 62.498 63.200 -0.006 0.000 0.786 216 S HN 0.534 nan 8.310 nan 0.000 0.492 217 I N -2.485 118.100 120.570 0.025 0.000 3.875 217 I HA 0.561 4.720 4.170 -0.019 0.000 0.329 217 I C 1.263 177.401 176.117 0.035 0.000 1.295 217 I CA 0.135 61.460 61.300 0.040 0.000 1.129 217 I CB -0.546 37.489 38.000 0.058 0.000 1.008 217 I HN 0.364 nan 8.210 nan 0.000 0.413 218 G N 1.929 110.741 108.800 0.019 0.000 2.136 218 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.242 218 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.242 218 G C 0.104 174.991 174.900 -0.021 0.000 0.989 218 G CA 0.004 45.104 45.100 0.000 0.000 0.682 218 G HN 0.437 nan 8.290 nan 0.000 0.522 219 M N 0.467 120.065 119.600 -0.004 0.000 2.217 219 M HA 0.425 4.894 4.480 -0.019 0.000 0.352 219 M C 0.683 176.995 176.300 0.020 0.000 1.376 219 M CA 0.434 55.733 55.300 -0.002 0.000 1.107 219 M CB 0.593 33.199 32.600 0.011 0.000 1.723 219 M HN 0.117 nan 8.290 nan 0.000 0.461 220 L N 5.546 126.790 121.223 0.035 0.000 2.322 220 L HA 0.519 4.848 4.340 -0.019 0.000 0.279 220 L C -2.195 174.717 176.870 0.069 0.000 1.036 220 L CA -2.194 52.669 54.840 0.037 0.000 0.807 220 L CB 1.280 43.350 42.059 0.018 0.000 1.226 220 L HN 0.372 nan 8.230 nan 0.000 0.433 221 P HA 0.284 nan 4.420 nan 0.000 0.281 221 P C -0.772 176.504 177.300 -0.040 0.000 1.252 221 P CA -0.419 62.707 63.100 0.044 0.000 0.778 221 P CB 1.134 32.882 31.700 0.079 0.000 0.895 222 R N 2.229 122.709 120.500 -0.034 0.000 2.769 222 R HA 0.539 4.868 4.340 -0.019 0.000 0.117 222 R C 0.323 176.402 176.300 -0.369 0.000 1.152 222 R CA -0.600 55.336 56.100 -0.274 0.000 0.887 222 R CB -0.413 29.835 30.300 -0.087 0.000 1.099 222 R HN 0.314 nan 8.270 nan 0.000 0.398 223 F N 1.312 121.297 119.950 0.058 0.000 2.403 223 F HA 0.435 4.952 4.527 -0.017 0.000 0.326 223 F C 1.304 177.136 175.800 0.054 0.000 1.081 223 F CA -1.110 56.913 58.000 0.038 0.000 1.041 223 F CB 0.508 39.540 39.000 0.054 0.000 1.234 223 F HN 0.262 nan 8.300 nan 0.000 0.503 224 I N 0.070 120.764 120.570 0.207 0.000 2.836 224 I HA 0.182 4.340 4.170 -0.019 0.000 0.285 224 I C -2.037 174.174 176.117 0.158 0.000 1.174 224 I CA -1.611 59.765 61.300 0.127 0.000 1.405 224 I CB 0.328 38.363 38.000 0.058 0.000 1.385 224 I HN 0.346 nan 8.210 nan 0.000 0.594 225 P HA -0.245 nan 4.420 nan 0.000 0.216 225 P C 1.348 178.716 177.300 0.113 0.000 1.154 225 P CA 1.704 64.895 63.100 0.151 0.000 0.865 225 P CB 0.124 31.907 31.700 0.139 0.000 0.789 226 E N -0.534 119.718 120.200 0.086 0.000 2.072 226 E HA -0.169 4.169 4.350 -0.019 0.000 0.191 226 E C 1.735 178.378 176.600 0.072 0.000 0.985 226 E CA 1.475 57.913 56.400 0.064 0.000 0.801 226 E CB -0.888 28.838 29.700 0.042 0.000 0.750 226 E HN 0.123 nan 8.360 nan 0.000 0.452 227 N N -0.003 118.743 118.700 0.076 0.000 2.354 227 N HA -0.115 4.613 4.740 -0.019 0.000 0.179 227 N C 1.533 177.098 175.510 0.091 0.000 1.021 227 N CA 0.861 53.974 53.050 0.105 0.000 0.887 227 N CB -0.186 38.280 38.487 -0.035 0.000 0.974 227 N HN 0.184 nan 8.380 nan 0.000 0.437 228 Q N 1.566 121.433 119.800 0.112 0.000 2.224 228 Q HA 0.050 4.379 4.340 -0.019 0.000 0.203 228 Q C 1.739 177.722 176.000 -0.028 0.000 0.970 228 Q CA 1.222 57.053 55.803 0.047 0.000 0.865 228 Q CB -0.006 28.790 28.738 0.096 0.000 0.922 228 Q HN 0.232 nan 8.270 nan 0.000 0.445 229 R N -1.233 119.279 120.500 0.020 0.000 2.115 229 R HA -0.023 4.305 4.340 -0.019 0.000 0.226 229 R C 2.036 178.352 176.300 0.026 0.000 1.100 229 R CA 1.574 57.689 56.100 0.025 0.000 0.980 229 R CB -0.089 30.238 30.300 0.045 0.000 0.875 229 R HN 0.269 nan 8.270 nan 0.000 0.445 230 T N 0.616 115.179 114.554 0.015 0.000 2.732 230 T HA -0.111 4.227 4.350 -0.019 0.000 0.261 230 T C 1.935 176.561 174.700 -0.123 0.000 1.040 230 T CA 1.480 63.561 62.100 -0.032 0.000 1.145 230 T CB -0.274 68.601 68.868 0.010 0.000 0.866 230 T HN 0.215 nan 8.240 nan 0.000 0.427 231 V N 1.474 121.264 119.914 -0.207 0.000 2.594 231 V HA -0.007 4.102 4.120 -0.019 0.000 0.253 231 V C 2.466 178.501 176.094 -0.099 0.000 1.069 231 V CA 1.744 63.896 62.300 -0.248 0.000 1.082 231 V CB -1.209 30.387 31.823 -0.377 0.000 0.680 231 V HN 0.443 nan 8.190 nan 0.000 0.469 232 A N 0.577 123.351 122.820 -0.076 0.000 2.015 232 A HA -0.031 4.277 4.320 -0.019 0.000 0.219 232 A C 2.304 179.928 177.584 0.066 0.000 1.163 232 A CA 2.197 54.222 52.037 -0.020 0.000 0.646 232 A CB -0.679 18.312 19.000 -0.014 0.000 0.806 232 A HN 1.336 nan 8.150 nan 0.000 0.448 233 V N -4.552 115.372 119.914 0.016 0.000 3.590 233 V HA 0.052 4.160 4.120 -0.019 0.000 0.265 233 V C 1.997 178.091 176.094 -0.000 0.000 1.239 233 V CA 0.990 63.264 62.300 -0.043 0.000 1.117 233 V CB -1.169 30.630 31.823 -0.040 0.000 0.818 233 V HN 0.428 nan 8.190 nan 0.000 0.451 234 Y N 2.484 122.700 120.300 -0.140 0.000 2.114 234 Y HA -0.172 4.365 4.550 -0.021 0.000 0.284 234 Y C 2.770 178.592 175.900 -0.131 0.000 1.143 234 Y CA 2.235 60.233 58.100 -0.169 0.000 1.135 234 Y CB -0.456 37.835 38.460 -0.282 0.000 0.980 234 Y HN 0.293 nan 8.280 nan 0.000 0.499 235 S N 0.085 115.700 115.700 -0.141 0.000 2.368 235 S HA -0.159 4.299 4.470 -0.019 0.000 0.225 235 S C 1.875 176.349 174.600 -0.211 0.000 1.030 235 S CA 1.239 59.320 58.200 -0.199 0.000 0.999 235 S CB -0.543 62.615 63.200 -0.071 0.000 0.844 235 S HN 0.272 nan 8.310 nan 0.000 0.459 236 L N 1.835 122.933 121.223 -0.208 0.000 1.989 236 L HA -0.089 4.239 4.340 -0.019 0.000 0.211 236 L C 2.210 179.021 176.870 -0.097 0.000 1.071 236 L CA 1.793 56.485 54.840 -0.247 0.000 0.749 236 L CB -1.059 40.645 42.059 -0.592 0.000 0.890 236 L HN 0.259 nan 8.230 nan 0.000 0.431 237 K N -1.007 119.369 120.400 -0.040 0.000 2.057 237 K HA -0.151 4.157 4.320 -0.019 0.000 0.206 237 K C 2.048 178.549 176.600 -0.166 0.000 1.050 237 K CA 0.966 57.227 56.287 -0.044 0.000 0.935 237 K CB -0.261 32.212 32.500 -0.046 0.000 0.715 237 K HN 0.089 nan 8.250 nan 0.000 0.439 238 I N 1.123 121.508 120.570 -0.309 0.000 2.423 238 I HA -0.229 3.929 4.170 -0.019 0.000 0.254 238 I C 1.888 177.903 176.117 -0.171 0.000 1.151 238 I CA 1.011 62.121 61.300 -0.316 0.000 1.421 238 I CB -0.168 37.488 38.000 -0.573 0.000 1.079 238 I HN 0.095 nan 8.210 nan 0.000 0.431 239 A N -0.758 121.979 122.820 -0.138 0.000 2.238 239 A HA 0.432 4.740 4.320 -0.019 0.000 0.208 239 A C 1.811 179.378 177.584 -0.028 0.000 1.177 239 A CA 0.678 52.695 52.037 -0.034 0.000 0.804 239 A CB -0.647 18.380 19.000 0.045 0.000 0.823 239 A HN 0.623 nan 8.150 nan 0.000 0.482 240 G N -2.634 106.082 108.800 -0.139 0.000 2.148 240 G HA2 -0.247 3.702 3.960 -0.019 0.000 0.203 240 G HA3 -0.247 3.702 3.960 -0.019 0.000 0.203 240 G C -0.096 174.568 174.900 -0.393 0.000 0.993 240 G CA -0.098 44.919 45.100 -0.139 0.000 0.661 240 G HN 0.741 nan 8.290 nan 0.000 0.518 241 W N 2.417 123.189 121.300 -0.880 0.000 2.231 241 W HA 0.494 5.148 4.660 -0.010 0.000 0.341 241 W C 0.593 176.940 176.519 -0.286 0.000 1.298 241 W CA 0.170 56.967 57.345 -0.914 0.000 1.266 241 W CB 0.049 29.146 29.460 -0.605 0.000 1.172 241 W HN 0.310 nan 8.180 nan 0.000 0.568 242 H N 4.920 123.539 119.070 -0.750 0.000 2.788 242 H HA 0.471 5.018 4.556 -0.015 0.000 0.254 242 H C 0.628 175.220 175.328 -1.227 0.000 1.541 242 H CA -0.113 55.521 56.048 -0.690 0.000 1.295 242 H CB -0.175 29.378 29.762 -0.349 0.000 1.592 242 H HN 0.558 nan 8.280 nan 0.000 0.545 243 G N 2.544 110.539 108.800 -1.340 0.000 2.495 243 G HA2 0.197 4.146 3.960 -0.019 0.000 0.294 243 G HA3 0.197 4.146 3.960 -0.019 0.000 0.294 243 G C -3.139 171.228 174.900 -0.887 0.000 1.397 243 G CA -1.172 42.903 45.100 -1.709 0.000 0.790 243 G HN 0.084 nan 8.290 nan 0.000 0.486 244 P HA 0.404 nan 4.420 nan 0.000 0.277 244 P C -0.694 176.418 177.300 -0.313 0.000 1.240 244 P CA -0.149 62.703 63.100 -0.413 0.000 0.798 244 P CB 1.459 33.075 31.700 -0.141 0.000 0.979 245 K N 0.283 120.552 120.400 -0.218 0.000 2.331 245 K HA 0.698 5.006 4.320 -0.019 0.000 0.238 245 K C -0.308 176.241 176.600 -0.086 0.000 1.058 245 K CA -1.154 55.041 56.287 -0.154 0.000 0.871 245 K CB 1.365 33.764 32.500 -0.168 0.000 1.292 245 K HN 0.438 nan 8.250 nan 0.000 0.470 246 A N 2.743 125.502 122.820 -0.101 0.000 2.524 246 A HA 0.187 4.496 4.320 -0.019 0.000 0.250 246 A C -1.968 175.525 177.584 -0.150 0.000 1.078 246 A CA -0.643 51.339 52.037 -0.093 0.000 0.761 246 A CB -0.764 18.179 19.000 -0.095 0.000 1.012 246 A HN 0.359 nan 8.150 nan 0.000 0.500 247 P HA 0.256 nan 4.420 nan 0.000 0.278 247 P C -1.022 176.177 177.300 -0.169 0.000 1.258 247 P CA -0.245 62.794 63.100 -0.101 0.000 0.811 247 P CB 0.401 32.112 31.700 0.019 0.000 1.063 248 Y N 0.069 120.410 120.300 0.069 0.000 2.377 248 Y HA 0.239 4.782 4.550 -0.012 0.000 0.330 248 Y C 1.776 177.716 175.900 0.066 0.000 1.108 248 Y CA 0.225 58.365 58.100 0.067 0.000 1.308 248 Y CB 0.405 38.905 38.460 0.067 0.000 1.216 248 Y HN 0.347 nan 8.280 nan 0.000 0.518 249 T N -1.237 113.451 114.554 0.224 0.000 2.937 249 T HA 0.575 4.914 4.350 -0.019 0.000 0.283 249 T C -0.077 174.747 174.700 0.206 0.000 1.012 249 T CA -1.168 61.033 62.100 0.169 0.000 0.997 249 T CB 1.302 70.244 68.868 0.124 0.000 1.136 249 T HN 0.458 nan 8.240 nan 0.000 0.551 250 S N 1.043 116.872 115.700 0.216 0.000 2.610 250 S HA 0.694 5.152 4.470 -0.019 0.000 0.273 250 S C 0.208 174.991 174.600 0.306 0.000 1.274 250 S CA -0.745 57.636 58.200 0.302 0.000 1.023 250 S CB 0.866 64.302 63.200 0.393 0.000 0.962 250 S HN 1.105 nan 8.310 nan 0.000 0.523 251 T N -0.995 113.776 114.554 0.363 0.000 2.900 251 T HA 0.483 4.821 4.350 -0.019 0.000 0.303 251 T C 0.752 175.669 174.700 0.362 0.000 1.142 251 T CA -0.888 61.413 62.100 0.336 0.000 1.007 251 T CB 0.579 69.576 68.868 0.215 0.000 1.156 251 T HN 0.260 nan 8.240 nan 0.000 0.490 252 L N -0.057 121.304 121.223 0.230 0.000 2.191 252 L HA 0.203 4.531 4.340 -0.019 0.000 0.212 252 L C 0.114 177.046 176.870 0.103 0.000 1.103 252 L CA 1.152 55.989 54.840 -0.005 0.000 0.769 252 L CB -0.146 41.858 42.059 -0.093 0.000 0.908 252 L HN 0.496 nan 8.230 nan 0.000 0.438 253 L N -1.262 120.028 121.223 0.112 0.000 2.641 253 L HA 0.401 4.730 4.340 -0.019 0.000 0.261 253 L C -2.519 174.363 176.870 0.021 0.000 0.926 253 L CA -1.243 53.620 54.840 0.037 0.000 0.917 253 L CB 1.458 43.517 42.059 0.001 0.000 1.361 253 L HN -0.303 nan 8.230 nan 0.000 0.417 254 P HA 0.252 nan 4.420 nan 0.000 0.268 254 P C -2.434 174.861 177.300 -0.009 0.000 1.208 254 P CA -0.724 62.369 63.100 -0.012 0.000 0.777 254 P CB -0.389 31.272 31.700 -0.064 0.000 0.875 255 P HA -0.089 nan 4.420 nan 0.000 0.261 255 P C 0.772 178.072 177.300 -0.001 0.000 1.173 255 P CA 0.362 63.471 63.100 0.015 0.000 0.760 255 P CB 0.201 31.918 31.700 0.028 0.000 0.783 256 E N 2.092 122.291 120.200 -0.000 0.000 2.684 256 E HA -0.298 4.040 4.350 -0.019 0.000 0.234 256 E C 0.534 177.132 176.600 -0.003 0.000 0.894 256 E CA 1.137 57.535 56.400 -0.002 0.000 1.160 256 E CB -1.198 28.505 29.700 0.004 0.000 1.195 256 E HN 0.174 nan 8.360 nan 0.000 0.509 271 E N 1.224 121.437 120.200 0.021 0.000 2.229 271 E HA 0.329 4.668 4.350 -0.019 0.000 0.283 271 E C -0.243 176.378 176.600 0.034 0.000 1.030 271 E CA -0.604 55.815 56.400 0.031 0.000 0.836 271 E CB 0.914 30.641 29.700 0.045 0.000 1.068 271 E HN 0.242 nan 8.360 nan 0.000 0.401 272 D N 4.968 125.390 120.400 0.036 0.000 2.472 272 D HA -0.017 4.612 4.640 -0.019 0.000 0.248 272 D C -1.277 175.065 176.300 0.070 0.000 1.174 272 D CA -1.950 52.083 54.000 0.054 0.000 0.883 272 D CB 1.220 42.056 40.800 0.061 0.000 1.149 272 D HN 0.377 nan 8.370 nan 0.000 0.488 273 P HA -0.076 nan 4.420 nan 0.000 0.223 273 P C -0.033 177.307 177.300 0.066 0.000 1.151 273 P CA 0.579 63.714 63.100 0.059 0.000 0.787 273 P CB 0.321 32.048 31.700 0.045 0.000 0.788 274 E N 0.920 121.171 120.200 0.084 0.000 1.775 274 E HA 0.061 4.400 4.350 -0.019 0.000 0.266 274 E C -0.319 176.349 176.600 0.112 0.000 1.191 274 E CA 0.470 56.913 56.400 0.072 0.000 1.048 274 E CB 0.174 29.858 29.700 -0.027 0.000 1.081 274 E HN 0.184 nan 8.360 nan 0.000 0.434 275 D N -0.794 119.684 120.400 0.129 0.000 1.294 275 D HA -0.038 4.591 4.640 -0.019 0.000 0.844 275 D C 0.568 176.960 176.300 0.154 0.000 0.420 275 D CA 0.053 54.145 54.000 0.154 0.000 1.370 275 D CB -0.103 40.772 40.800 0.125 0.000 0.992 275 D HN 0.086 nan 8.370 nan 0.000 0.399 276 S N 0.110 115.876 115.700 0.110 0.000 2.602 276 S HA 0.522 4.981 4.470 -0.019 0.000 0.240 276 S C 0.325 174.957 174.600 0.053 0.000 0.992 276 S CA 0.022 58.272 58.200 0.084 0.000 0.971 276 S CB 1.018 64.257 63.200 0.066 0.000 0.855 276 S HN 0.378 nan 8.310 nan 0.000 0.481 277 A N 2.076 124.927 122.820 0.053 0.000 2.410 277 A HA 0.526 4.834 4.320 -0.019 0.000 0.292 277 A C -0.262 177.305 177.584 -0.028 0.000 1.232 277 A CA -0.103 51.934 52.037 -0.001 0.000 0.893 277 A CB -0.239 18.747 19.000 -0.024 0.000 1.131 277 A HN 0.287 nan 8.150 nan 0.000 0.530 278 L N 2.238 123.434 121.223 -0.044 0.000 2.379 278 L HA 0.339 4.667 4.340 -0.019 0.000 0.269 278 L C 0.513 177.327 176.870 -0.094 0.000 1.084 278 L CA -0.341 54.464 54.840 -0.059 0.000 0.802 278 L CB 1.043 43.065 42.059 -0.063 0.000 1.175 278 L HN 0.598 nan 8.230 nan 0.000 0.448 279 L N 2.047 123.211 121.223 -0.098 0.000 2.455 279 L HA 0.037 4.365 4.340 -0.019 0.000 0.272 279 L C 0.704 177.515 176.870 -0.098 0.000 1.174 279 L CA -0.050 54.727 54.840 -0.105 0.000 0.869 279 L CB 0.690 42.692 42.059 -0.095 0.000 1.130 279 L HN 0.680 nan 8.230 nan 0.000 0.474 280 E N 1.174 121.321 120.200 -0.089 0.000 2.474 280 E HA 0.091 4.429 4.350 -0.019 0.000 0.195 280 E C -0.721 175.838 176.600 -0.069 0.000 1.039 280 E CA 0.245 56.599 56.400 -0.077 0.000 0.881 280 E CB 0.203 29.863 29.700 -0.067 0.000 0.970 280 E HN 0.451 nan 8.360 nan 0.000 0.486 281 D N -1.430 118.928 120.400 -0.070 0.000 2.477 281 D HA 0.189 4.817 4.640 -0.019 0.000 0.234 281 D C -1.718 174.550 176.300 -0.053 0.000 1.048 281 D CA -1.572 52.394 54.000 -0.057 0.000 0.959 281 D CB 1.689 42.456 40.800 -0.054 0.000 1.408 281 D HN -0.185 nan 8.370 nan 0.000 0.496 282 P HA -0.007 nan 4.420 nan 0.000 0.233 282 P C 0.121 177.402 177.300 -0.031 0.000 1.167 282 P CA 0.537 63.618 63.100 -0.032 0.000 0.770 282 P CB 0.395 32.081 31.700 -0.023 0.000 0.837 283 V N -3.475 116.417 119.914 -0.036 0.000 2.760 283 V HA 0.845 4.954 4.120 -0.019 0.000 0.309 283 V C 0.223 176.289 176.094 -0.047 0.000 1.077 283 V CA -0.923 61.355 62.300 -0.036 0.000 0.910 283 V CB 1.367 33.174 31.823 -0.027 0.000 1.008 283 V HN 0.054 nan 8.190 nan 0.000 0.424 284 G N 1.542 110.310 108.800 -0.053 0.000 2.547 284 G HA2 0.518 4.466 3.960 -0.019 0.000 0.291 284 G HA3 0.518 4.466 3.960 -0.019 0.000 0.291 284 G C 0.677 175.547 174.900 -0.050 0.000 1.211 284 G CA 0.168 45.230 45.100 -0.064 0.000 0.950 284 G HN 1.321 nan 8.290 nan 0.000 0.504 285 T N -2.908 111.614 114.554 -0.054 0.000 3.092 285 T HA 0.308 4.646 4.350 -0.019 0.000 0.258 285 T C 0.304 174.991 174.700 -0.021 0.000 1.031 285 T CA -0.199 61.879 62.100 -0.037 0.000 0.925 285 T CB 0.161 69.002 68.868 -0.045 0.000 1.036 285 T HN 0.197 nan 8.240 nan 0.000 0.544 286 V N 1.797 121.699 119.914 -0.020 0.000 2.472 286 V HA 0.830 4.938 4.120 -0.019 0.000 0.290 286 V C 0.142 176.225 176.094 -0.019 0.000 1.037 286 V CA -0.949 61.347 62.300 -0.007 0.000 0.908 286 V CB 1.131 32.961 31.823 0.012 0.000 0.985 286 V HN 0.640 nan 8.190 nan 0.000 0.454 287 A N 6.218 129.030 122.820 -0.015 0.000 2.413 287 A HA 0.966 5.275 4.320 -0.019 0.000 0.307 287 A C -2.917 174.666 177.584 -0.001 0.000 1.087 287 A CA -1.944 50.090 52.037 -0.004 0.000 0.750 287 A CB 1.663 20.663 19.000 -0.000 0.000 1.296 287 A HN 0.635 nan 8.150 nan 0.000 0.423 288 P HA 0.315 nan 4.420 nan 0.000 0.268 288 P C -0.935 176.386 177.300 0.035 0.000 1.205 288 P CA 0.187 63.305 63.100 0.031 0.000 0.771 288 P CB 0.559 32.288 31.700 0.048 0.000 0.858 289 Q N 1.502 121.337 119.800 0.058 0.000 2.456 289 Q HA 0.608 4.937 4.340 -0.019 0.000 0.284 289 Q C -0.277 175.806 176.000 0.138 0.000 1.061 289 Q CA -0.790 55.073 55.803 0.099 0.000 0.799 289 Q CB 2.463 31.268 28.738 0.112 0.000 1.445 289 Q HN 0.506 nan 8.270 nan 0.000 0.411 290 I N -2.454 118.149 120.570 0.055 0.000 2.693 290 I HA 0.668 4.827 4.170 -0.019 0.000 0.303 290 I C -2.563 173.283 176.117 -0.452 0.000 1.025 290 I CA -2.649 58.548 61.300 -0.172 0.000 1.086 290 I CB 1.903 39.885 38.000 -0.030 0.000 1.268 290 I HN 0.181 nan 8.210 nan 0.000 0.440 291 P HA 0.143 nan 4.420 nan 0.000 0.267 291 P C -2.485 174.462 177.300 -0.589 0.000 1.200 291 P CA -0.496 61.754 63.100 -1.417 0.000 0.772 291 P CB -0.405 29.944 31.700 -2.250 0.000 0.855 292 P HA -0.142 nan 4.420 nan 0.000 0.261 292 P C 0.181 177.553 177.300 0.120 0.000 1.173 292 P CA 0.852 63.932 63.100 -0.033 0.000 0.760 292 P CB -0.011 31.691 31.700 0.004 0.000 0.783 293 N N -1.329 117.493 118.700 0.203 0.000 2.863 293 N HA -0.169 4.559 4.740 -0.019 0.000 0.245 293 N C -0.718 175.114 175.510 0.538 0.000 1.001 293 N CA 1.093 54.348 53.050 0.341 0.000 0.901 293 N CB -1.654 36.976 38.487 0.238 0.000 1.124 293 N HN 0.470 nan 8.380 nan 0.000 0.582 294 W N 1.926 123.279 121.300 0.088 0.000 2.315 294 W HA 0.464 5.111 4.660 -0.021 0.000 0.316 294 W C 1.134 177.756 176.519 0.172 0.000 1.211 294 W CA 0.175 57.590 57.345 0.116 0.000 1.201 294 W CB 0.365 29.781 29.460 -0.072 0.000 1.184 294 W HN 0.015 nan 8.180 nan 0.000 0.544 295 H N 2.996 122.227 119.070 0.268 0.000 2.895 295 H HA 0.293 4.837 4.556 -0.020 0.000 0.373 295 H C -0.226 175.186 175.328 0.140 0.000 1.174 295 H CA -1.307 54.855 56.048 0.190 0.000 1.144 295 H CB 2.113 31.927 29.762 0.087 0.000 1.793 295 H HN -0.102 nan 8.280 nan 0.000 0.551 296 I N 4.259 124.887 120.570 0.096 0.000 2.741 296 I HA -0.045 4.113 4.170 -0.019 0.000 0.288 296 I C -1.427 174.688 176.117 -0.004 0.000 1.192 296 I CA -1.448 59.798 61.300 -0.090 0.000 1.426 296 I CB -0.830 37.087 38.000 -0.140 0.000 1.367 296 I HN 0.409 nan 8.210 nan 0.000 0.563 297 P HA 0.148 nan 4.420 nan 0.000 0.293 297 P C -0.320 176.938 177.300 -0.069 0.000 1.298 297 P CA -0.539 62.533 63.100 -0.046 0.000 0.757 297 P CB 0.436 32.098 31.700 -0.064 0.000 1.262 298 S N -0.686 114.968 115.700 -0.078 0.000 2.523 298 S HA 0.395 4.853 4.470 -0.019 0.000 0.275 298 S C 0.305 174.810 174.600 -0.157 0.000 1.281 298 S CA -0.279 57.868 58.200 -0.088 0.000 1.050 298 S CB -0.545 62.615 63.200 -0.066 0.000 0.937 298 S HN 0.181 nan 8.310 nan 0.000 0.492 299 I N 3.296 123.721 120.570 -0.242 0.000 2.474 299 I HA 0.316 4.475 4.170 -0.019 0.000 0.294 299 I C 0.208 176.083 176.117 -0.403 0.000 1.005 299 I CA -0.760 60.266 61.300 -0.456 0.000 1.113 299 I CB 1.482 38.921 38.000 -0.936 0.000 1.289 299 I HN 0.397 nan 8.210 nan 0.000 0.436 300 Q N 3.372 122.987 119.800 -0.309 0.000 2.212 300 Q HA 0.226 4.555 4.340 -0.019 0.000 0.238 300 Q C -0.872 175.060 176.000 -0.114 0.000 0.955 300 Q CA -0.589 55.119 55.803 -0.158 0.000 0.906 300 Q CB 1.690 30.364 28.738 -0.107 0.000 1.215 300 Q HN 0.449 nan 8.270 nan 0.000 0.478 301 D N 0.378 120.775 120.400 -0.006 0.000 2.359 301 D HA 0.083 4.711 4.640 -0.019 0.000 0.230 301 D C 0.047 176.365 176.300 0.030 0.000 1.118 301 D CA -0.332 53.704 54.000 0.059 0.000 0.844 301 D CB 0.866 41.713 40.800 0.079 0.000 1.059 301 D HN 0.447 nan 8.370 nan 0.000 0.493 302 c N 3.257 121.878 118.600 0.035 0.000 2.514 302 c HA 0.218 4.776 4.570 -0.019 0.000 0.271 302 c C 2.156 176.264 174.090 0.030 0.000 1.399 302 c CA 0.729 57.069 56.329 0.018 0.000 1.765 302 c CB -1.160 41.361 42.510 0.019 0.000 1.893 302 c HN 0.761 nan 8.230 nan 0.000 0.531 303 A N 0.211 123.059 122.820 0.047 0.000 2.235 303 A HA 0.137 4.445 4.320 -0.019 0.000 0.208 303 A C 1.079 178.680 177.584 0.030 0.000 1.172 303 A CA 1.063 53.124 52.037 0.041 0.000 0.786 303 A CB -0.550 18.481 19.000 0.052 0.000 0.804 303 A HN 0.657 nan 8.150 nan 0.000 0.479 304 T N -1.499 113.070 114.554 0.024 0.000 2.925 304 T HA 0.591 4.929 4.350 -0.019 0.000 0.285 304 T C -2.816 171.889 174.700 0.009 0.000 1.021 304 T CA -2.172 59.938 62.100 0.017 0.000 1.042 304 T CB 1.513 70.391 68.868 0.016 0.000 1.037 304 T HN 0.081 nan 8.240 nan 0.000 0.481 305 P HA 0.224 nan 4.420 nan 0.000 0.271 305 P C -0.088 177.211 177.300 -0.001 0.000 1.216 305 P CA -0.109 62.993 63.100 0.003 0.000 0.771 305 P CB -0.236 31.466 31.700 0.004 0.000 0.864 306 Y N -0.878 119.420 120.300 -0.005 0.000 2.298 306 Y HA 0.577 5.115 4.550 -0.019 0.000 0.329 306 Y C 0.981 176.876 175.900 -0.009 0.000 1.293 306 Y CA -0.170 57.924 58.100 -0.009 0.000 1.388 306 Y CB -0.480 37.972 38.460 -0.013 0.000 1.309 306 Y HN 0.971 nan 8.280 nan 0.000 0.544 307 H N 0.000 119.063 119.070 -0.012 0.000 2.539 307 H HA 0.000 4.544 4.556 -0.019 0.000 0.296 307 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 307 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496