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 1r8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQXXXXXXX XXXXFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.042 0.000 1.182 1 V CA 0.000 62.319 62.300 0.032 0.000 1.235 1 V CB 0.000 31.847 31.823 0.040 0.000 1.184 2 D N 3.284 123.706 120.400 0.035 0.000 2.483 2 D HA 0.669 5.309 4.640 0.000 0.000 0.281 2 D C -0.052 176.271 176.300 0.039 0.000 1.174 2 D CA 0.751 54.773 54.000 0.035 0.000 0.938 2 D CB 0.916 41.730 40.800 0.023 0.000 1.002 2 D HN 1.485 nan 8.370 nan 0.000 0.501 3 S N -0.022 115.714 115.700 0.060 0.000 2.627 3 S HA 0.349 4.819 4.470 0.000 0.000 0.268 3 S C -0.245 174.414 174.600 0.098 0.000 1.130 3 S CA -0.625 57.608 58.200 0.056 0.000 0.819 3 S CB 0.288 63.501 63.200 0.022 0.000 1.100 3 S HN 0.505 nan 8.310 nan 0.000 0.465 4 V N -0.244 119.711 119.914 0.068 0.000 3.332 4 V HA 0.443 4.563 4.120 0.000 0.000 0.305 4 V C -0.599 175.564 176.094 0.115 0.000 1.114 4 V CA 0.371 62.728 62.300 0.095 0.000 1.194 4 V CB -0.062 31.787 31.823 0.043 0.000 1.027 4 V HN 1.050 nan 8.190 nan 0.000 0.492 5 Y N 2.105 122.404 120.300 -0.001 0.000 2.810 5 Y HA 0.448 4.998 4.550 0.000 0.000 0.272 5 Y C 0.883 176.780 175.900 -0.005 0.000 0.938 5 Y CA -0.679 57.419 58.100 -0.003 0.000 1.129 5 Y CB 0.299 38.757 38.460 -0.003 0.000 1.192 5 Y HN 0.723 nan 8.280 nan 0.000 0.630 6 R N -0.170 120.383 120.500 0.088 0.000 2.531 6 R HA -0.144 4.196 4.340 0.000 0.000 0.273 6 R C 1.172 177.499 176.300 0.045 0.000 0.974 6 R CA 1.360 57.488 56.100 0.047 0.000 1.088 6 R CB 0.522 30.827 30.300 0.008 0.000 0.880 6 R HN 0.386 nan 8.270 nan 0.000 0.426 7 T N 1.874 116.442 114.554 0.022 0.000 2.894 7 T HA -0.045 4.305 4.350 0.000 0.000 0.258 7 T C 0.511 175.210 174.700 -0.001 0.000 1.043 7 T CA 1.154 63.262 62.100 0.014 0.000 1.141 7 T CB 0.192 69.060 68.868 -0.001 0.000 0.873 7 T HN 0.588 nan 8.240 nan 0.000 0.449 8 R N -0.186 120.303 120.500 -0.017 0.000 2.774 8 R HA 0.639 4.979 4.340 0.000 0.000 0.272 8 R C -0.966 175.316 176.300 -0.031 0.000 1.000 8 R CA -0.727 55.358 56.100 -0.025 0.000 0.906 8 R CB 1.069 31.347 30.300 -0.036 0.000 1.227 8 R HN -0.109 nan 8.270 nan 0.000 0.468 9 S N 1.472 117.154 115.700 -0.030 0.000 2.563 9 S HA 0.080 4.550 4.470 0.000 0.000 0.284 9 S C 0.553 175.134 174.600 -0.031 0.000 1.331 9 S CA -0.432 57.751 58.200 -0.029 0.000 1.047 9 S CB 0.124 63.307 63.200 -0.028 0.000 0.859 9 S HN 0.323 nan 8.310 nan 0.000 0.514 10 L N 2.506 123.718 121.223 -0.019 0.000 2.559 10 L HA 0.287 4.627 4.340 0.000 0.000 0.274 10 L C 1.529 178.390 176.870 -0.015 0.000 1.205 10 L CA 0.646 55.481 54.840 -0.009 0.000 0.907 10 L CB -0.415 41.656 42.059 0.020 0.000 1.153 10 L HN 1.058 nan 8.230 nan 0.000 0.490 11 G N 1.946 110.733 108.800 -0.022 0.000 2.176 11 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 11 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 11 G C 0.087 174.968 174.900 -0.031 0.000 0.986 11 G CA -0.006 45.081 45.100 -0.021 0.000 0.643 11 G HN 0.687 nan 8.290 nan 0.000 0.522 12 V N -1.472 118.419 119.914 -0.038 0.000 3.369 12 V HA 0.984 5.104 4.120 0.000 0.000 0.309 12 V C 0.462 176.528 176.094 -0.047 0.000 1.069 12 V CA 0.072 62.349 62.300 -0.039 0.000 1.042 12 V CB 1.641 33.443 31.823 -0.035 0.000 1.192 12 V HN 2.016 nan 8.190 nan 0.000 0.447 13 A N 0.165 122.959 122.820 -0.043 0.000 2.572 13 A HA 1.008 5.329 4.320 0.000 0.000 0.295 13 A C -0.361 177.200 177.584 -0.039 0.000 1.072 13 A CA -0.334 51.676 52.037 -0.045 0.000 0.691 13 A CB 1.476 20.450 19.000 -0.044 0.000 1.291 13 A HN 2.243 nan 8.150 nan 0.000 0.404 14 A N 0.138 122.935 122.820 -0.039 0.000 2.387 14 A HA 0.753 5.074 4.320 0.000 0.000 0.303 14 A C 0.321 177.885 177.584 -0.033 0.000 1.145 14 A CA -0.231 51.786 52.037 -0.033 0.000 0.801 14 A CB 0.811 19.792 19.000 -0.031 0.000 1.342 14 A HN 0.802 nan 8.150 nan 0.000 0.440 15 E N 0.405 120.588 120.200 -0.029 0.000 2.033 15 E HA 0.037 4.387 4.350 0.000 0.000 0.189 15 E C 2.049 178.632 176.600 -0.027 0.000 0.979 15 E CA 1.706 58.088 56.400 -0.029 0.000 0.802 15 E CB -0.348 29.336 29.700 -0.026 0.000 0.763 15 E HN 0.828 nan 8.360 nan 0.000 0.449 16 G N 1.226 110.012 108.800 -0.024 0.000 2.505 16 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 16 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 16 G C 0.465 175.351 174.900 -0.023 0.000 1.145 16 G CA 0.808 45.895 45.100 -0.022 0.000 0.761 16 G HN 0.090 nan 8.290 nan 0.000 0.571 17 L N 1.049 122.255 121.223 -0.028 0.000 2.357 17 L HA 0.398 4.738 4.340 0.000 0.000 0.273 17 L C -2.187 174.663 176.870 -0.034 0.000 1.080 17 L CA -2.165 52.657 54.840 -0.031 0.000 0.803 17 L CB 1.081 43.118 42.059 -0.037 0.000 1.174 17 L HN -0.104 nan 8.230 nan 0.000 0.443 18 P HA 0.098 nan 4.420 nan 0.000 0.271 18 P C -0.980 176.292 177.300 -0.046 0.000 1.218 18 P CA -0.374 62.709 63.100 -0.029 0.000 0.780 18 P CB 0.388 32.078 31.700 -0.016 0.000 0.901 19 D N 2.231 122.606 120.400 -0.042 0.000 2.400 19 D HA -0.038 4.602 4.640 0.000 0.000 0.238 19 D C 1.394 177.633 176.300 -0.102 0.000 1.157 19 D CA 0.020 53.984 54.000 -0.060 0.000 0.889 19 D CB 0.371 41.148 40.800 -0.038 0.000 1.199 19 D HN 0.330 nan 8.370 nan 0.000 0.436 20 Q N 1.047 120.745 119.800 -0.169 0.000 2.643 20 Q HA -0.295 4.045 4.340 0.000 0.000 0.343 20 Q C 0.957 176.670 176.000 -0.478 0.000 0.795 20 Q CA 2.158 57.736 55.803 -0.376 0.000 1.005 20 Q CB -0.947 27.648 28.738 -0.238 0.000 1.081 20 Q HN 0.719 nan 8.270 nan 0.000 0.785 21 Y N -1.287 118.998 120.300 -0.026 0.000 2.706 21 Y HA 0.520 5.070 4.550 0.000 0.000 0.255 21 Y C 1.307 177.201 175.900 -0.011 0.000 1.163 21 Y CA 0.304 58.391 58.100 -0.021 0.000 1.174 21 Y CB 0.122 38.562 38.460 -0.033 0.000 1.200 21 Y HN 0.341 nan 8.280 nan 0.000 0.544 22 A N 0.474 123.346 122.820 0.087 0.000 2.076 22 A HA -0.188 4.132 4.320 0.000 0.000 0.220 22 A C 1.064 178.702 177.584 0.090 0.000 1.160 22 A CA 2.141 54.226 52.037 0.080 0.000 0.653 22 A CB -0.371 18.658 19.000 0.049 0.000 0.801 22 A HN 0.467 nan 8.150 nan 0.000 0.455 23 D N -1.883 118.565 120.400 0.080 0.000 2.819 23 D HA 0.332 4.972 4.640 0.000 0.000 0.326 23 D C 0.426 176.774 176.300 0.081 0.000 1.408 23 D CA 0.243 54.289 54.000 0.076 0.000 0.811 23 D CB -0.692 40.141 40.800 0.055 0.000 1.148 23 D HN 0.183 nan 8.370 nan 0.000 0.457 24 G N 0.629 109.491 108.800 0.102 0.000 2.562 24 G HA2 0.329 4.289 3.960 0.000 0.000 0.275 24 G HA3 0.329 4.289 3.960 0.000 0.000 0.275 24 G C 0.871 175.828 174.900 0.094 0.000 1.196 24 G CA -0.251 44.910 45.100 0.101 0.000 0.908 24 G HN 0.223 nan 8.290 nan 0.000 0.524 25 E N -0.034 120.220 120.200 0.090 0.000 2.085 25 E HA -0.121 4.230 4.350 0.000 0.000 0.194 25 E C 2.386 179.059 176.600 0.121 0.000 0.994 25 E CA 1.765 58.224 56.400 0.098 0.000 0.801 25 E CB -0.276 29.481 29.700 0.094 0.000 0.743 25 E HN 0.403 nan 8.360 nan 0.000 0.453 26 A N 1.672 124.564 122.820 0.121 0.000 1.877 26 A HA -0.032 4.288 4.320 0.000 0.000 0.216 26 A C 2.617 180.283 177.584 0.137 0.000 1.186 26 A CA 2.153 54.287 52.037 0.162 0.000 0.620 26 A CB -1.212 17.872 19.000 0.141 0.000 0.822 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 A N -0.353 122.526 122.820 0.099 0.000 1.917 27 A HA -0.253 4.067 4.320 0.000 0.000 0.219 27 A C 2.193 179.905 177.584 0.213 0.000 1.182 27 A CA 2.362 54.485 52.037 0.143 0.000 0.633 27 A CB -0.498 18.568 19.000 0.110 0.000 0.819 27 A HN 0.497 nan 8.150 nan 0.000 0.448 28 R N -0.302 120.283 120.500 0.141 0.000 2.083 28 R HA -0.125 4.215 4.340 0.000 0.000 0.237 28 R C 1.913 178.258 176.300 0.076 0.000 1.137 28 R CA 2.106 58.272 56.100 0.109 0.000 0.951 28 R CB -0.681 29.673 30.300 0.089 0.000 0.851 28 R HN 0.391 nan 8.270 nan 0.000 0.434 29 V N -1.409 118.557 119.914 0.087 0.000 2.453 29 V HA -0.156 3.964 4.120 0.000 0.000 0.247 29 V C 1.990 177.999 176.094 -0.142 0.000 1.048 29 V CA 1.528 63.867 62.300 0.065 0.000 1.049 29 V CB -1.010 30.952 31.823 0.231 0.000 0.672 29 V HN 0.535 nan 8.190 nan 0.000 0.457 30 W N 1.605 122.580 121.300 -0.543 0.000 2.374 30 W HA -0.173 4.488 4.660 0.000 0.000 0.288 30 W C 2.440 178.746 176.519 -0.356 0.000 1.218 30 W CA 1.947 58.755 57.345 -0.895 0.000 1.245 30 W CB -0.149 28.808 29.460 -0.837 0.000 1.126 30 W HN 0.263 nan 8.180 nan 0.000 0.545 31 Q N 0.466 120.057 119.800 -0.347 0.000 2.050 31 Q HA -0.235 4.105 4.340 0.000 0.000 0.202 31 Q C 2.358 178.072 176.000 -0.477 0.000 0.980 31 Q CA 1.916 57.402 55.803 -0.528 0.000 0.840 31 Q CB -1.089 27.554 28.738 -0.157 0.000 0.898 31 Q HN 0.419 nan 8.270 nan 0.000 0.424 32 L N 0.065 121.134 121.223 -0.257 0.000 2.021 32 L HA -0.266 4.074 4.340 0.000 0.000 0.215 32 L C 2.599 179.354 176.870 -0.191 0.000 1.074 32 L CA 1.865 56.605 54.840 -0.168 0.000 0.760 32 L CB -0.635 41.396 42.059 -0.047 0.000 0.889 32 L HN 0.237 nan 8.230 nan 0.000 0.433 33 Y N 1.339 121.418 120.300 -0.368 0.000 2.089 33 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 33 Y C 2.474 178.117 175.900 -0.428 0.000 1.139 33 Y CA 2.069 59.968 58.100 -0.335 0.000 1.123 33 Y CB -0.364 37.898 38.460 -0.330 0.000 0.980 33 Y HN 0.200 nan 8.280 nan 0.000 0.493 34 I N -1.388 118.673 120.570 -0.848 0.000 2.850 34 I HA -0.010 4.160 4.170 0.000 0.000 0.266 34 I C 1.915 177.628 176.117 -0.672 0.000 1.257 34 I CA 1.728 62.509 61.300 -0.866 0.000 1.465 34 I CB -0.792 36.618 38.000 -0.983 0.000 1.091 34 I HN 0.324 nan 8.210 nan 0.000 0.467 35 G N 0.164 108.618 108.800 -0.577 0.000 2.743 35 G HA2 0.012 3.972 3.960 0.000 0.000 0.206 35 G HA3 0.012 3.972 3.960 0.000 0.000 0.206 35 G C 0.265 174.980 174.900 -0.308 0.000 1.115 35 G CA 0.085 44.920 45.100 -0.441 0.000 0.782 35 G HN 0.314 nan 8.290 nan 0.000 0.524 36 D N 0.368 120.601 120.400 -0.278 0.000 2.892 36 D HA 0.302 4.943 4.640 0.000 0.000 0.291 36 D C -0.228 175.987 176.300 -0.141 0.000 1.341 36 D CA 0.075 53.979 54.000 -0.160 0.000 0.844 36 D CB 0.614 41.359 40.800 -0.091 0.000 1.093 36 D HN -0.065 nan 8.370 nan 0.000 0.480 37 T N 0.202 114.624 114.554 -0.221 0.000 3.390 37 T HA 0.360 4.710 4.350 0.000 0.000 0.351 37 T C 0.051 174.637 174.700 -0.190 0.000 1.759 37 T CA -0.379 61.634 62.100 -0.145 0.000 1.561 37 T CB -0.009 68.741 68.868 -0.198 0.000 1.011 37 T HN -0.001 nan 8.240 nan 0.000 0.689 38 R N 1.248 121.717 120.500 -0.051 0.000 2.568 38 R HA 0.202 4.542 4.340 0.000 0.000 0.232 38 R C -0.713 175.645 176.300 0.096 0.000 1.412 38 R CA -0.425 55.677 56.100 0.004 0.000 1.492 38 R CB 0.617 30.837 30.300 -0.132 0.000 1.441 38 R HN 0.365 nan 8.270 nan 0.000 0.768 39 S N -0.281 115.517 115.700 0.164 0.000 2.718 39 S HA 0.386 4.856 4.470 0.000 0.000 0.294 39 S C -0.215 174.511 174.600 0.210 0.000 1.157 39 S CA -0.948 57.341 58.200 0.147 0.000 1.121 39 S CB 1.490 64.742 63.200 0.086 0.000 1.015 39 S HN 0.365 nan 8.310 nan 0.000 0.479 40 R N 2.758 123.400 120.500 0.236 0.000 2.401 40 R HA 0.174 4.514 4.340 0.000 0.000 0.299 40 R C 0.384 176.688 176.300 0.005 0.000 1.064 40 R CA 0.051 56.204 56.100 0.088 0.000 1.000 40 R CB 0.265 30.605 30.300 0.068 0.000 0.973 40 R HN 0.784 nan 8.270 nan 0.000 0.438 41 T N 1.969 116.512 114.554 -0.019 0.000 2.928 41 T HA 0.092 4.442 4.350 0.000 0.000 0.305 41 T C 1.410 176.105 174.700 -0.007 0.000 1.035 41 T CA -0.085 62.021 62.100 0.010 0.000 1.145 41 T CB 1.540 70.419 68.868 0.020 0.000 0.963 41 T HN 0.665 nan 8.240 nan 0.000 0.545 42 A N 2.756 125.563 122.820 -0.021 0.000 1.933 42 A HA -0.068 4.252 4.320 0.000 0.000 0.218 42 A C 2.339 179.877 177.584 -0.076 0.000 1.175 42 A CA 1.202 53.209 52.037 -0.050 0.000 0.628 42 A CB -0.737 18.241 19.000 -0.036 0.000 0.814 42 A HN 0.936 nan 8.150 nan 0.000 0.444 43 E N -0.809 119.355 120.200 -0.059 0.000 2.119 43 E HA -0.285 4.065 4.350 0.000 0.000 0.221 43 E C 1.808 178.217 176.600 -0.318 0.000 1.062 43 E CA 2.128 58.462 56.400 -0.111 0.000 0.894 43 E CB -0.749 28.956 29.700 0.009 0.000 0.785 43 E HN 0.766 nan 8.360 nan 0.000 0.472 44 Y N 1.733 121.764 120.300 -0.450 0.000 2.060 44 Y HA -0.204 4.346 4.550 0.000 0.000 0.276 44 Y C 2.410 178.166 175.900 -0.241 0.000 1.127 44 Y CA 2.231 59.999 58.100 -0.554 0.000 1.104 44 Y CB -0.736 37.657 38.460 -0.112 0.000 0.983 44 Y HN -0.055 nan 8.280 nan 0.000 0.483 45 K N 0.323 120.466 120.400 -0.430 0.000 2.127 45 K HA -0.246 4.074 4.320 0.000 0.000 0.208 45 K C 2.110 178.536 176.600 -0.290 0.000 1.047 45 K CA 1.524 57.520 56.287 -0.484 0.000 0.927 45 K CB -0.457 31.856 32.500 -0.312 0.000 0.716 45 K HN 0.475 nan 8.250 nan 0.000 0.450 46 A N 0.478 123.180 122.820 -0.198 0.000 1.873 46 A HA -0.180 4.140 4.320 0.000 0.000 0.215 46 A C 1.900 179.414 177.584 -0.116 0.000 1.186 46 A CA 1.356 53.313 52.037 -0.134 0.000 0.616 46 A CB -1.002 17.940 19.000 -0.095 0.000 0.823 46 A HN 0.715 nan 8.150 nan 0.000 0.442 47 W N 0.484 121.579 121.300 -0.343 0.000 2.353 47 W HA -0.161 4.499 4.660 0.000 0.000 0.319 47 W C 1.715 178.137 176.519 -0.161 0.000 1.207 47 W CA 1.867 59.041 57.345 -0.283 0.000 1.291 47 W CB -0.550 28.609 29.460 -0.501 0.000 1.159 47 W HN 0.269 nan 8.180 nan 0.000 0.478 48 L N 0.998 121.990 121.223 -0.386 0.000 2.012 48 L HA -0.204 4.136 4.340 0.000 0.000 0.210 48 L C 2.428 178.980 176.870 -0.529 0.000 1.073 48 L CA 2.077 56.490 54.840 -0.711 0.000 0.748 48 L CB -1.146 40.752 42.059 -0.269 0.000 0.891 48 L HN 0.172 nan 8.230 nan 0.000 0.431 49 L N -1.014 120.007 121.223 -0.337 0.000 2.131 49 L HA -0.118 4.222 4.340 0.000 0.000 0.210 49 L C 2.492 179.277 176.870 -0.143 0.000 1.092 49 L CA 1.177 55.918 54.840 -0.165 0.000 0.759 49 L CB -1.552 40.451 42.059 -0.093 0.000 0.903 49 L HN 0.495 nan 8.230 nan 0.000 0.435 50 G N 0.548 109.217 108.800 -0.218 0.000 2.480 50 G HA2 -0.303 3.658 3.960 0.000 0.000 0.216 50 G HA3 -0.303 3.658 3.960 0.000 0.000 0.216 50 G C 1.558 176.335 174.900 -0.206 0.000 1.200 50 G CA 0.815 45.807 45.100 -0.180 0.000 0.782 50 G HN 0.195 nan 8.290 nan 0.000 0.554 51 L N 0.655 121.652 121.223 -0.377 0.000 1.956 51 L HA -0.062 4.278 4.340 0.000 0.000 0.216 51 L C 2.911 179.725 176.870 -0.092 0.000 1.073 51 L CA 1.619 56.286 54.840 -0.289 0.000 0.762 51 L CB -0.600 41.111 42.059 -0.579 0.000 0.889 51 L HN 0.247 nan 8.230 nan 0.000 0.433 52 L N -0.974 120.163 121.223 -0.142 0.000 2.021 52 L HA -0.303 4.037 4.340 0.000 0.000 0.215 52 L C 2.774 179.736 176.870 0.153 0.000 1.074 52 L CA 1.843 56.693 54.840 0.016 0.000 0.760 52 L CB -0.600 41.408 42.059 -0.085 0.000 0.889 52 L HN 0.309 nan 8.230 nan 0.000 0.433 53 R N -0.634 119.937 120.500 0.119 0.000 2.119 53 R HA -0.146 4.194 4.340 0.000 0.000 0.222 53 R C 2.310 178.613 176.300 0.006 0.000 1.088 53 R CA 0.888 57.033 56.100 0.076 0.000 0.984 53 R CB -0.230 30.088 30.300 0.031 0.000 0.884 53 R HN 0.433 nan 8.270 nan 0.000 0.447 54 Q N 0.489 120.258 119.800 -0.052 0.000 2.112 54 Q HA -0.235 4.105 4.340 0.000 0.000 0.206 54 Q C 0.568 176.453 176.000 -0.190 0.000 0.987 54 Q CA 1.870 57.580 55.803 -0.155 0.000 0.858 54 Q CB -0.049 28.544 28.738 -0.241 0.000 0.905 54 Q HN 0.547 nan 8.270 nan 0.000 0.420 55 H N -1.539 117.528 119.070 -0.005 0.000 2.520 55 H HA 0.285 4.841 4.556 0.000 0.000 0.284 55 H C 0.561 175.908 175.328 0.032 0.000 1.037 55 H CA 0.300 56.354 56.048 0.011 0.000 1.168 55 H CB 0.785 30.551 29.762 0.007 0.000 1.497 55 H HN 0.560 nan 8.280 nan 0.000 0.547 56 G N 0.750 109.624 108.800 0.123 0.000 2.283 56 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 56 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 56 G C 0.148 175.136 174.900 0.146 0.000 1.029 56 G CA 0.304 45.465 45.100 0.102 0.000 0.840 56 G HN 0.432 nan 8.290 nan 0.000 0.505 57 C N -1.511 117.911 119.300 0.204 0.000 2.604 57 C HA 0.646 5.106 4.460 0.000 0.000 0.396 57 C C 1.403 176.609 174.990 0.360 0.000 1.282 57 C CA 0.614 59.781 59.018 0.247 0.000 2.292 57 C CB 1.203 29.068 27.740 0.209 0.000 2.633 57 C HN 0.680 nan 8.230 nan 0.000 0.620 58 H N -0.477 118.727 119.070 0.223 0.000 2.276 58 H HA 0.267 4.823 4.556 0.000 0.000 0.199 58 H C 0.602 176.098 175.328 0.280 0.000 0.867 58 H CA -0.010 56.176 56.048 0.231 0.000 0.948 58 H CB 0.248 30.053 29.762 0.072 0.000 1.251 58 H HN 0.523 nan 8.280 nan 0.000 0.388 59 R N 1.820 122.462 120.500 0.237 0.000 2.220 59 R HA 0.366 4.706 4.340 0.000 0.000 0.340 59 R C -1.084 175.414 176.300 0.331 0.000 1.076 59 R CA -0.288 55.953 56.100 0.236 0.000 0.920 59 R CB 0.985 31.426 30.300 0.235 0.000 1.062 59 R HN 0.041 nan 8.270 nan 0.000 0.469 60 V N 4.935 124.984 119.914 0.224 0.000 2.667 60 V HA 0.380 4.500 4.120 0.000 0.000 0.308 60 V C -0.536 175.467 176.094 -0.152 0.000 1.048 60 V CA -0.976 61.360 62.300 0.060 0.000 0.928 60 V CB 1.927 33.695 31.823 -0.092 0.000 1.004 60 V HN 0.481 nan 8.190 nan 0.000 0.444 61 L N 3.367 124.323 121.223 -0.445 0.000 2.319 61 L HA 0.623 4.963 4.340 0.000 0.000 0.281 61 L C -0.740 175.995 176.870 -0.225 0.000 1.005 61 L CA -0.012 54.455 54.840 -0.622 0.000 0.828 61 L CB 1.507 42.838 42.059 -1.214 0.000 1.227 61 L HN 0.705 nan 8.230 nan 0.000 0.415 62 D N 3.597 123.940 120.400 -0.096 0.000 2.412 62 D HA 0.199 4.839 4.640 0.000 0.000 0.224 62 D C 0.701 177.046 176.300 0.075 0.000 1.093 62 D CA -0.239 53.774 54.000 0.021 0.000 0.850 62 D CB 1.509 42.353 40.800 0.073 0.000 1.046 62 D HN 0.389 nan 8.370 nan 0.000 0.507 63 V N 1.807 121.806 119.914 0.142 0.000 3.647 63 V HA 0.529 4.649 4.120 0.000 0.000 0.279 63 V C 0.772 177.071 176.094 0.341 0.000 1.314 63 V CA 0.448 62.897 62.300 0.248 0.000 1.125 63 V CB -0.168 31.880 31.823 0.376 0.000 0.907 63 V HN 0.518 nan 8.190 nan 0.000 0.434 64 A N -0.756 122.238 122.820 0.290 0.000 3.308 64 A HA 0.418 4.738 4.320 0.000 0.000 0.275 64 A C 1.104 178.803 177.584 0.192 0.000 0.950 64 A CA 0.381 52.585 52.037 0.279 0.000 0.987 64 A CB -0.100 19.174 19.000 0.456 0.000 1.146 64 A HN 0.476 nan 8.150 nan 0.000 0.488 65 C N 0.375 119.765 119.300 0.149 0.000 2.376 65 C HA 0.222 4.682 4.460 0.000 0.000 0.275 65 C C 2.275 177.358 174.990 0.155 0.000 1.200 65 C CA 2.363 61.475 59.018 0.157 0.000 1.756 65 C CB -1.190 26.636 27.740 0.143 0.000 2.050 65 C HN 2.170 nan 8.230 nan 0.000 0.460 66 G N -0.381 108.502 108.800 0.138 0.000 2.550 66 G HA2 -0.380 3.581 3.960 0.000 0.000 0.277 66 G HA3 -0.380 3.581 3.960 0.000 0.000 0.277 66 G C 0.894 175.877 174.900 0.138 0.000 1.190 66 G CA 1.582 46.763 45.100 0.136 0.000 0.971 66 G HN 1.522 nan 8.290 nan 0.000 0.559 67 T N -0.964 113.646 114.554 0.094 0.000 3.194 67 T HA 0.441 4.791 4.350 0.000 0.000 0.251 67 T C 2.232 177.040 174.700 0.180 0.000 1.132 67 T CA 1.496 63.668 62.100 0.120 0.000 1.028 67 T CB -0.265 68.585 68.868 -0.030 0.000 0.976 67 T HN 2.763 nan 8.240 nan 0.000 0.535 68 G N 0.884 109.802 108.800 0.198 0.000 2.160 68 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 68 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 68 G C 0.832 175.851 174.900 0.199 0.000 1.022 68 G CA 0.398 45.683 45.100 0.307 0.000 0.741 68 G HN 1.133 nan 8.290 nan 0.000 0.508 69 V N -2.597 117.372 119.914 0.091 0.000 2.515 69 V HA -0.055 4.065 4.120 0.000 0.000 0.250 69 V C 2.227 178.434 176.094 0.188 0.000 1.058 69 V CA 2.219 64.562 62.300 0.072 0.000 1.064 69 V CB -0.339 31.392 31.823 -0.154 0.000 0.675 69 V HN 0.280 nan 8.190 nan 0.000 0.461 70 D N 0.692 121.226 120.400 0.224 0.000 2.123 70 D HA -0.061 4.579 4.640 0.000 0.000 0.200 70 D C 2.473 178.791 176.300 0.030 0.000 0.976 70 D CA 1.635 55.757 54.000 0.204 0.000 0.831 70 D CB -0.135 40.804 40.800 0.231 0.000 0.974 70 D HN 0.465 nan 8.370 nan 0.000 0.469 71 S N 0.702 116.417 115.700 0.025 0.000 2.359 71 S HA -0.129 4.341 4.470 0.000 0.000 0.224 71 S C 2.195 176.551 174.600 -0.406 0.000 1.035 71 S CA 0.625 58.755 58.200 -0.116 0.000 1.018 71 S CB -0.244 63.035 63.200 0.133 0.000 0.876 71 S HN 0.222 nan 8.310 nan 0.000 0.448 72 I N 1.276 121.633 120.570 -0.355 0.000 2.264 72 I HA -0.243 3.927 4.170 0.000 0.000 0.248 72 I C 2.529 178.514 176.117 -0.219 0.000 1.111 72 I CA 1.186 62.262 61.300 -0.372 0.000 1.382 72 I CB -0.277 37.697 38.000 -0.043 0.000 1.060 72 I HN 0.343 nan 8.210 nan 0.000 0.418 73 M N 0.340 119.871 119.600 -0.115 0.000 2.117 73 M HA -0.216 4.264 4.480 0.000 0.000 0.262 73 M C 2.304 178.527 176.300 -0.129 0.000 1.065 73 M CA 1.957 57.204 55.300 -0.089 0.000 1.114 73 M CB -0.114 32.437 32.600 -0.081 0.000 1.361 73 M HN 0.245 nan 8.290 nan 0.000 0.408 74 L N -0.798 120.307 121.223 -0.197 0.000 2.005 74 L HA -0.184 4.156 4.340 0.000 0.000 0.207 74 L C 2.409 179.201 176.870 -0.130 0.000 1.072 74 L CA 0.862 55.602 54.840 -0.167 0.000 0.744 74 L CB -1.033 40.832 42.059 -0.324 0.000 0.895 74 L HN 0.109 nan 8.230 nan 0.000 0.433 75 V N 0.139 119.807 119.914 -0.410 0.000 2.277 75 V HA -0.369 3.751 4.120 0.000 0.000 0.253 75 V C 2.393 178.247 176.094 -0.401 0.000 1.067 75 V CA 2.223 64.160 62.300 -0.605 0.000 1.047 75 V CB -0.707 30.324 31.823 -1.320 0.000 0.649 75 V HN 0.475 nan 8.190 nan 0.000 0.447 76 E N -0.432 119.612 120.200 -0.260 0.000 2.077 76 E HA -0.177 4.173 4.350 0.000 0.000 0.193 76 E C 2.027 178.610 176.600 -0.028 0.000 0.989 76 E CA 1.023 57.392 56.400 -0.050 0.000 0.800 76 E CB -0.104 29.617 29.700 0.036 0.000 0.746 76 E HN 0.535 nan 8.360 nan 0.000 0.452 77 E N -0.544 119.656 120.200 -0.001 0.000 2.485 77 E HA 0.003 4.353 4.350 0.000 0.000 0.194 77 E C 0.947 177.514 176.600 -0.054 0.000 1.098 77 E CA 0.591 57.008 56.400 0.028 0.000 0.878 77 E CB 0.544 30.332 29.700 0.146 0.000 0.939 77 E HN 0.432 nan 8.360 nan 0.000 0.503 78 G N 0.704 109.466 108.800 -0.064 0.000 2.176 78 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 78 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 78 G C 0.227 175.030 174.900 -0.163 0.000 0.979 78 G CA -0.044 44.989 45.100 -0.112 0.000 0.641 78 G HN 0.235 nan 8.290 nan 0.000 0.530 79 F N 1.540 121.394 119.950 -0.159 0.000 2.485 79 F HA 0.486 5.013 4.527 0.000 0.000 0.327 79 F C 1.337 176.920 175.800 -0.361 0.000 1.203 79 F CA 0.690 58.501 58.000 -0.315 0.000 1.295 79 F CB 0.935 39.785 39.000 -0.249 0.000 1.191 79 F HN 0.215 nan 8.300 nan 0.000 0.588 80 S N 1.961 117.466 115.700 -0.325 0.000 2.498 80 S HA 0.590 5.060 4.470 0.000 0.000 0.324 80 S C -1.132 173.470 174.600 0.005 0.000 1.071 80 S CA -0.669 57.456 58.200 -0.126 0.000 1.113 80 S CB 0.986 64.136 63.200 -0.083 0.000 0.976 80 S HN 0.726 nan 8.310 nan 0.000 0.462 81 V N 5.939 125.890 119.914 0.063 0.000 2.588 81 V HA 0.657 4.778 4.120 0.000 0.000 0.304 81 V C -0.782 175.470 176.094 0.264 0.000 1.042 81 V CA -0.954 61.410 62.300 0.105 0.000 0.877 81 V CB 1.714 33.520 31.823 -0.028 0.000 0.996 81 V HN 1.055 nan 8.190 nan 0.000 0.425 82 M N 5.599 125.320 119.600 0.201 0.000 2.238 82 M HA 0.622 5.102 4.480 0.000 0.000 0.350 82 M C -0.686 175.684 176.300 0.117 0.000 1.138 82 M CA -0.044 55.365 55.300 0.182 0.000 1.040 82 M CB 1.585 34.298 32.600 0.190 0.000 1.639 82 M HN 0.845 nan 8.290 nan 0.000 0.451 83 S N 4.477 120.275 115.700 0.164 0.000 2.532 83 S HA 0.741 5.212 4.470 0.000 0.000 0.299 83 S C -0.746 173.891 174.600 0.061 0.000 1.105 83 S CA -0.891 57.399 58.200 0.149 0.000 1.018 83 S CB 1.689 65.080 63.200 0.319 0.000 1.021 83 S HN 0.646 nan 8.310 nan 0.000 0.483 84 V N -0.651 119.294 119.914 0.053 0.000 2.962 84 V HA 0.853 4.973 4.120 0.000 0.000 0.313 84 V C -1.121 174.985 176.094 0.019 0.000 1.099 84 V CA -0.645 61.669 62.300 0.024 0.000 0.971 84 V CB 2.151 33.989 31.823 0.025 0.000 1.028 84 V HN 0.849 nan 8.190 nan 0.000 0.430 85 D N 1.070 121.458 120.400 -0.021 0.000 2.599 85 D HA 0.672 5.312 4.640 0.000 0.000 0.252 85 D C 0.269 176.507 176.300 -0.103 0.000 1.232 85 D CA 0.064 54.024 54.000 -0.066 0.000 0.819 85 D CB 2.753 43.548 40.800 -0.009 0.000 1.401 85 D HN 0.837 nan 8.370 nan 0.000 0.429 86 A N 0.824 123.541 122.820 -0.171 0.000 2.238 86 A HA 0.133 4.453 4.320 0.000 0.000 0.210 86 A C 0.835 178.369 177.584 -0.083 0.000 1.179 86 A CA 0.271 52.224 52.037 -0.141 0.000 0.827 86 A CB 0.144 19.021 19.000 -0.205 0.000 0.856 86 A HN 0.205 nan 8.150 nan 0.000 0.488 87 S N 0.337 116.006 115.700 -0.052 0.000 2.411 87 S HA 0.269 4.739 4.470 0.000 0.000 0.294 87 S C 0.189 174.801 174.600 0.021 0.000 1.115 87 S CA -0.625 57.572 58.200 -0.006 0.000 1.071 87 S CB 0.318 63.540 63.200 0.037 0.000 0.967 87 S HN 0.324 nan 8.310 nan 0.000 0.488 88 D N 4.274 124.678 120.400 0.006 0.000 2.117 88 D HA -0.068 4.572 4.640 0.000 0.000 0.197 88 D C 1.656 177.981 176.300 0.043 0.000 0.987 88 D CA 1.268 55.272 54.000 0.006 0.000 0.829 88 D CB 0.119 40.911 40.800 -0.015 0.000 0.961 88 D HN 0.610 nan 8.370 nan 0.000 0.460 89 K N -0.318 120.134 120.400 0.087 0.000 2.147 89 K HA -0.048 4.272 4.320 0.000 0.000 0.205 89 K C 2.076 178.877 176.600 0.335 0.000 1.049 89 K CA 0.845 57.244 56.287 0.186 0.000 0.936 89 K CB 0.034 32.655 32.500 0.202 0.000 0.722 89 K HN 0.226 nan 8.250 nan 0.000 0.446 90 M N -0.033 119.743 119.600 0.294 0.000 2.299 90 M HA -0.026 4.454 4.480 0.000 0.000 0.264 90 M C 2.094 178.535 176.300 0.236 0.000 1.095 90 M CA 0.930 56.422 55.300 0.320 0.000 1.165 90 M CB -0.233 32.516 32.600 0.248 0.000 1.349 90 M HN 0.045 nan 8.290 nan 0.000 0.446 91 L N 0.795 122.092 121.223 0.123 0.000 2.081 91 L HA -0.255 4.085 4.340 0.000 0.000 0.212 91 L C 2.591 179.478 176.870 0.027 0.000 1.080 91 L CA 1.356 56.231 54.840 0.059 0.000 0.754 91 L CB -0.757 41.303 42.059 0.002 0.000 0.893 91 L HN 0.364 nan 8.230 nan 0.000 0.433 92 K N -0.121 120.270 120.400 -0.015 0.000 2.117 92 K HA -0.293 4.028 4.320 0.000 0.000 0.215 92 K C 2.044 178.542 176.600 -0.170 0.000 1.053 92 K CA 2.371 58.562 56.287 -0.159 0.000 0.935 92 K CB -0.342 31.967 32.500 -0.318 0.000 0.719 92 K HN 0.243 nan 8.250 nan 0.000 0.460 93 Y N -0.450 119.867 120.300 0.028 0.000 2.395 93 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 93 Y C 2.280 178.227 175.900 0.079 0.000 1.123 93 Y CA 0.793 58.916 58.100 0.038 0.000 1.227 93 Y CB -0.182 38.284 38.460 0.010 0.000 1.012 93 Y HN 0.216 nan 8.280 nan 0.000 0.552 94 A N 0.089 123.040 122.820 0.219 0.000 1.873 94 A HA -0.108 4.212 4.320 0.000 0.000 0.215 94 A C 2.129 179.757 177.584 0.074 0.000 1.186 94 A CA 1.288 53.457 52.037 0.219 0.000 0.616 94 A CB -1.007 18.090 19.000 0.162 0.000 0.823 94 A HN 0.440 nan 8.150 nan 0.000 0.442 95 L N -0.537 120.670 121.223 -0.026 0.000 2.083 95 L HA -0.178 4.162 4.340 0.000 0.000 0.209 95 L C 2.610 179.518 176.870 0.063 0.000 1.083 95 L CA 1.788 56.594 54.840 -0.058 0.000 0.752 95 L CB -0.319 41.688 42.059 -0.087 0.000 0.899 95 L HN 0.411 nan 8.230 nan 0.000 0.433 96 K N -0.039 120.404 120.400 0.071 0.000 2.097 96 K HA -0.226 4.095 4.320 0.000 0.000 0.205 96 K C 2.072 178.791 176.600 0.199 0.000 1.050 96 K CA 1.367 57.722 56.287 0.113 0.000 0.938 96 K CB 0.187 32.709 32.500 0.038 0.000 0.718 96 K HN 0.098 nan 8.250 nan 0.000 0.442 97 E N 1.042 121.373 120.200 0.220 0.000 2.046 97 E HA -0.148 4.202 4.350 0.000 0.000 0.190 97 E C 1.990 178.746 176.600 0.261 0.000 0.982 97 E CA 1.212 57.752 56.400 0.233 0.000 0.800 97 E CB -0.079 29.800 29.700 0.298 0.000 0.756 97 E HN 0.177 nan 8.360 nan 0.000 0.449 98 R N -0.258 120.498 120.500 0.426 0.000 2.096 98 R HA -0.182 4.158 4.340 0.000 0.000 0.240 98 R C 2.367 178.834 176.300 0.279 0.000 1.139 98 R CA 1.892 58.286 56.100 0.489 0.000 0.952 98 R CB -0.789 29.705 30.300 0.323 0.000 0.854 98 R HN 0.492 nan 8.270 nan 0.000 0.436 99 W N 1.539 122.885 121.300 0.076 0.000 2.363 99 W HA -0.172 4.488 4.660 0.000 0.000 0.296 99 W C 1.087 177.615 176.519 0.014 0.000 1.212 99 W CA 1.119 58.485 57.345 0.035 0.000 1.260 99 W CB -0.375 29.090 29.460 0.007 0.000 1.131 99 W HN 0.191 nan 8.180 nan 0.000 0.530 100 N N 0.795 119.520 118.700 0.042 0.000 2.223 100 N HA -0.139 4.601 4.740 0.000 0.000 0.185 100 N C 1.178 176.564 175.510 -0.207 0.000 1.016 100 N CA 1.250 54.247 53.050 -0.088 0.000 0.863 100 N CB -0.410 38.088 38.487 0.018 0.000 0.983 100 N HN 0.288 nan 8.380 nan 0.000 0.429 101 R N 0.828 121.193 120.500 -0.225 0.000 2.609 101 R HA 0.178 4.518 4.340 0.000 0.000 0.326 101 R C 1.498 177.663 176.300 -0.225 0.000 1.090 101 R CA -0.189 55.702 56.100 -0.347 0.000 1.072 101 R CB 0.385 30.211 30.300 -0.791 0.000 1.330 101 R HN 0.215 nan 8.270 nan 0.000 0.572 102 R N 1.075 121.438 120.500 -0.230 0.000 2.237 102 R HA -0.058 4.283 4.340 0.000 0.000 0.219 102 R C 0.895 177.138 176.300 -0.095 0.000 1.080 102 R CA 1.300 57.305 56.100 -0.157 0.000 0.995 102 R CB 0.138 30.199 30.300 -0.399 0.000 0.875 102 R HN 0.030 nan 8.270 nan 0.000 0.462 103 K N 0.633 120.958 120.400 -0.125 0.000 2.367 103 K HA 0.076 4.396 4.320 0.000 0.000 0.194 103 K C -0.386 176.204 176.600 -0.017 0.000 1.027 103 K CA 0.086 56.327 56.287 -0.076 0.000 1.075 103 K CB 0.482 32.920 32.500 -0.103 0.000 0.845 103 K HN 0.338 nan 8.250 nan 0.000 0.529 104 E N 1.487 121.691 120.200 0.007 0.000 2.223 104 E HA 0.023 4.373 4.350 0.000 0.000 0.282 104 E C -2.088 174.612 176.600 0.167 0.000 1.046 104 E CA -1.879 54.574 56.400 0.089 0.000 0.857 104 E CB 1.012 30.784 29.700 0.120 0.000 1.055 104 E HN -0.054 nan 8.360 nan 0.000 0.409 105 P HA -0.152 nan 4.420 nan 0.000 0.217 105 P C 0.903 178.282 177.300 0.132 0.000 1.150 105 P CA 1.019 64.184 63.100 0.108 0.000 0.832 105 P CB 0.304 32.046 31.700 0.069 0.000 0.787 106 S N -1.087 114.689 115.700 0.126 0.000 2.400 106 S HA -0.137 4.333 4.470 0.000 0.000 0.232 106 S C 1.625 176.238 174.600 0.022 0.000 1.025 106 S CA 1.210 59.436 58.200 0.044 0.000 0.993 106 S CB -1.341 61.839 63.200 -0.033 0.000 0.808 106 S HN 0.104 nan 8.310 nan 0.000 0.478 107 F N 1.714 121.726 119.950 0.105 0.000 2.259 107 F HA -0.002 4.526 4.527 0.000 0.000 0.298 107 F C 2.251 178.189 175.800 0.229 0.000 1.088 107 F CA 0.810 58.933 58.000 0.204 0.000 1.358 107 F CB -0.370 38.734 39.000 0.174 0.000 1.040 107 F HN 0.121 nan 8.300 nan 0.000 0.505 108 D N -0.058 120.521 120.400 0.298 0.000 2.218 108 D HA -0.156 4.484 4.640 0.000 0.000 0.204 108 D C 1.204 177.614 176.300 0.183 0.000 0.976 108 D CA 1.083 55.205 54.000 0.202 0.000 0.853 108 D CB -0.135 40.745 40.800 0.133 0.000 0.939 108 D HN 0.045 nan 8.370 nan 0.000 0.481 109 N N -0.305 118.501 118.700 0.177 0.000 2.279 109 N HA 0.039 4.779 4.740 0.000 0.000 0.226 109 N C -0.851 174.787 175.510 0.213 0.000 1.126 109 N CA -0.224 52.919 53.050 0.155 0.000 0.846 109 N CB 0.040 38.595 38.487 0.113 0.000 1.050 109 N HN 0.261 nan 8.380 nan 0.000 0.502 110 W N 1.841 123.149 121.300 0.013 0.000 2.351 110 W HA 0.398 5.058 4.660 0.000 0.000 0.311 110 W C -0.787 175.760 176.519 0.045 0.000 1.168 110 W CA -0.888 56.452 57.345 -0.010 0.000 1.200 110 W CB 0.601 30.025 29.460 -0.060 0.000 1.221 110 W HN -0.338 nan 8.180 nan 0.000 0.519 111 V N 9.000 128.992 119.914 0.130 0.000 2.370 111 V HA 0.381 4.501 4.120 0.000 0.000 0.283 111 V C -0.040 175.916 176.094 -0.229 0.000 1.023 111 V CA -0.808 61.462 62.300 -0.050 0.000 0.857 111 V CB 0.970 32.833 31.823 0.067 0.000 0.985 111 V HN 0.352 nan 8.190 nan 0.000 0.443 112 I N 4.488 124.854 120.570 -0.339 0.000 2.389 112 I HA 0.663 4.833 4.170 0.000 0.000 0.288 112 I C -0.297 175.727 176.117 -0.156 0.000 0.999 112 I CA -0.204 60.900 61.300 -0.326 0.000 1.129 112 I CB 1.937 39.621 38.000 -0.527 0.000 1.288 112 I HN 0.568 nan 8.210 nan 0.000 0.444 113 E N 3.930 124.079 120.200 -0.085 0.000 2.433 113 E HA 0.424 4.774 4.350 0.000 0.000 0.278 113 E C -1.449 175.134 176.600 -0.029 0.000 0.976 113 E CA -0.732 55.642 56.400 -0.043 0.000 0.793 113 E CB 1.889 31.584 29.700 -0.009 0.000 1.311 113 E HN 0.413 nan 8.360 nan 0.000 0.460 114 E N 0.416 120.602 120.200 -0.024 0.000 2.249 114 E HA 0.708 5.058 4.350 0.000 0.000 0.280 114 E C -1.165 175.424 176.600 -0.018 0.000 1.016 114 E CA -0.735 55.649 56.400 -0.027 0.000 0.830 114 E CB 1.583 31.265 29.700 -0.029 0.000 1.081 114 E HN 0.400 nan 8.360 nan 0.000 0.395 115 A N 3.642 126.441 122.820 -0.035 0.000 2.540 115 A HA 0.369 4.689 4.320 0.000 0.000 0.297 115 A C -1.288 176.243 177.584 -0.089 0.000 1.056 115 A CA -0.830 51.191 52.037 -0.026 0.000 0.700 115 A CB 1.526 20.538 19.000 0.018 0.000 1.280 115 A HN 0.551 nan 8.150 nan 0.000 0.398 116 N N 1.363 120.031 118.700 -0.054 0.000 2.405 116 N HA 0.251 4.991 4.740 0.000 0.000 0.299 116 N C 0.359 175.897 175.510 0.046 0.000 1.075 116 N CA -0.515 52.483 53.050 -0.088 0.000 0.884 116 N CB 0.876 39.343 38.487 -0.034 0.000 1.194 116 N HN 0.733 nan 8.380 nan 0.000 0.491 117 W N 2.395 123.735 121.300 0.068 0.000 2.363 117 W HA -0.040 4.620 4.660 0.000 0.000 0.296 117 W C 1.730 178.290 176.519 0.069 0.000 1.212 117 W CA 0.382 57.778 57.345 0.085 0.000 1.260 117 W CB -0.582 28.948 29.460 0.117 0.000 1.131 117 W HN 0.548 nan 8.180 nan 0.000 0.530 118 L N 0.090 121.474 121.223 0.268 0.000 2.456 118 L HA -0.086 4.254 4.340 0.000 0.000 0.224 118 L C 1.696 178.638 176.870 0.119 0.000 1.148 118 L CA 1.687 56.628 54.840 0.169 0.000 0.825 118 L CB -0.870 41.261 42.059 0.120 0.000 0.937 118 L HN -0.022 nan 8.230 nan 0.000 0.450 119 T N -5.306 109.316 114.554 0.114 0.000 3.337 119 T HA 0.143 4.493 4.350 0.000 0.000 0.299 119 T C 1.147 175.902 174.700 0.092 0.000 0.998 119 T CA -0.364 61.786 62.100 0.082 0.000 0.948 119 T CB 0.166 69.067 68.868 0.054 0.000 1.170 119 T HN -0.042 nan 8.240 nan 0.000 0.508 120 L N 3.271 124.573 121.223 0.132 0.000 2.129 120 L HA -0.091 4.249 4.340 0.000 0.000 0.212 120 L C 2.194 179.132 176.870 0.112 0.000 1.087 120 L CA 2.334 57.260 54.840 0.143 0.000 0.757 120 L CB -0.515 41.670 42.059 0.210 0.000 0.896 120 L HN 0.521 nan 8.230 nan 0.000 0.434 121 D N -0.775 119.679 120.400 0.091 0.000 2.178 121 D HA -0.177 4.464 4.640 0.000 0.000 0.201 121 D C 1.765 178.104 176.300 0.064 0.000 0.980 121 D CA 1.715 55.758 54.000 0.073 0.000 0.842 121 D CB -0.249 40.583 40.800 0.052 0.000 0.948 121 D HN 0.395 nan 8.370 nan 0.000 0.472 122 K N 0.217 120.653 120.400 0.059 0.000 2.374 122 K HA 0.122 4.442 4.320 0.000 0.000 0.196 122 K C 1.235 177.864 176.600 0.049 0.000 1.023 122 K CA 0.449 56.765 56.287 0.048 0.000 1.103 122 K CB 0.070 32.593 32.500 0.038 0.000 0.848 122 K HN 0.028 nan 8.250 nan 0.000 0.528 123 D N -1.169 119.268 120.400 0.062 0.000 2.470 123 D HA 0.157 4.797 4.640 0.000 0.000 0.238 123 D C -0.242 176.100 176.300 0.071 0.000 1.054 123 D CA 0.460 54.494 54.000 0.057 0.000 0.896 123 D CB 0.977 41.810 40.800 0.054 0.000 1.118 123 D HN 0.152 nan 8.370 nan 0.000 0.497 124 V N 1.772 121.745 119.914 0.097 0.000 2.555 124 V HA 0.320 4.440 4.120 0.000 0.000 0.302 124 V C -0.007 176.167 176.094 0.132 0.000 1.038 124 V CA -0.717 61.663 62.300 0.134 0.000 0.887 124 V CB 2.615 34.548 31.823 0.183 0.000 0.991 124 V HN 0.003 nan 8.190 nan 0.000 0.434 125 L N 4.143 125.440 121.223 0.124 0.000 2.422 125 L HA 0.282 4.622 4.340 0.000 0.000 0.256 125 L C 2.019 178.931 176.870 0.070 0.000 1.202 125 L CA 0.321 55.210 54.840 0.082 0.000 1.119 125 L CB 0.155 42.243 42.059 0.048 0.000 1.383 125 L HN 1.087 nan 8.230 nan 0.000 0.411 126 S N 2.705 118.472 115.700 0.112 0.000 2.457 126 S HA -0.279 4.192 4.470 0.000 0.000 0.269 126 S C 1.572 176.108 174.600 -0.107 0.000 1.139 126 S CA 2.227 60.471 58.200 0.073 0.000 1.176 126 S CB -0.567 62.687 63.200 0.090 0.000 1.088 126 S HN 0.888 nan 8.310 nan 0.000 0.443 127 G N 0.216 108.981 108.800 -0.057 0.000 2.561 127 G HA2 -0.322 3.638 3.960 0.000 0.000 0.289 127 G HA3 -0.322 3.638 3.960 0.000 0.000 0.289 127 G C 0.372 175.237 174.900 -0.058 0.000 1.169 127 G CA 0.706 45.763 45.100 -0.071 0.000 0.980 127 G HN 0.496 nan 8.290 nan 0.000 0.550 128 D N 2.673 123.029 120.400 -0.073 0.000 2.348 128 D HA 0.411 5.051 4.640 0.000 0.000 0.216 128 D C 1.403 177.681 176.300 -0.037 0.000 0.970 128 D CA 2.434 56.408 54.000 -0.043 0.000 0.889 128 D CB -0.032 40.748 40.800 -0.033 0.000 0.912 128 D HN 1.727 nan 8.370 nan 0.000 0.524 129 G N -0.769 107.974 108.800 -0.095 0.000 2.381 129 G HA2 -0.007 3.953 3.960 0.000 0.000 0.672 129 G HA3 -0.007 3.953 3.960 0.000 0.000 0.672 129 G C -1.239 173.579 174.900 -0.135 0.000 1.324 129 G CA -1.125 43.955 45.100 -0.033 0.000 0.975 129 G HN 0.027 nan 8.290 nan 0.000 0.593 130 F N 0.202 120.191 119.950 0.066 0.000 2.470 130 F HA 0.464 4.991 4.527 0.000 0.000 0.329 130 F C 1.395 177.236 175.800 0.069 0.000 1.072 130 F CA -0.437 57.605 58.000 0.069 0.000 0.989 130 F CB 1.755 40.796 39.000 0.068 0.000 1.193 130 F HN 0.435 nan 8.300 nan 0.000 0.481 131 D N 1.364 121.923 120.400 0.265 0.000 2.178 131 D HA 0.033 4.673 4.640 0.000 0.000 0.201 131 D C 0.256 176.647 176.300 0.152 0.000 0.980 131 D CA 1.080 55.189 54.000 0.182 0.000 0.842 131 D CB 0.090 41.003 40.800 0.187 0.000 0.948 131 D HN 0.384 nan 8.370 nan 0.000 0.472 132 A N -0.125 122.793 122.820 0.162 0.000 2.488 132 A HA 0.545 4.865 4.320 0.000 0.000 0.298 132 A C -1.178 176.438 177.584 0.054 0.000 1.044 132 A CA -0.607 51.477 52.037 0.079 0.000 0.693 132 A CB 1.856 20.862 19.000 0.011 0.000 1.272 132 A HN -0.109 nan 8.150 nan 0.000 0.402 133 V N 3.593 123.536 119.914 0.048 0.000 2.409 133 V HA 0.567 4.687 4.120 0.000 0.000 0.291 133 V C -0.111 175.999 176.094 0.027 0.000 1.020 133 V CA -0.319 61.983 62.300 0.002 0.000 0.848 133 V CB 1.240 33.083 31.823 0.034 0.000 0.990 133 V HN 0.883 nan 8.190 nan 0.000 0.430 134 I N 1.842 122.419 120.570 0.011 0.000 2.493 134 I HA 0.822 4.992 4.170 0.000 0.000 0.298 134 I C -0.527 175.648 176.117 0.096 0.000 0.998 134 I CA -0.324 61.011 61.300 0.059 0.000 1.137 134 I CB 1.927 39.953 38.000 0.043 0.000 1.310 134 I HN 0.650 nan 8.210 nan 0.000 0.445 135 C N 7.497 126.869 119.300 0.120 0.000 3.384 135 C HA 0.596 5.056 4.460 0.000 0.000 0.294 135 C C -0.559 174.503 174.990 0.121 0.000 1.062 135 C CA -0.402 58.706 59.018 0.150 0.000 1.325 135 C CB -0.903 26.924 27.740 0.145 0.000 1.793 135 C HN 0.868 nan 8.230 nan 0.000 0.563 136 L N 2.927 124.187 121.223 0.061 0.000 2.299 136 L HA 0.813 5.153 4.340 0.000 0.000 0.268 136 L C 1.319 178.095 176.870 -0.158 0.000 1.012 136 L CA -0.047 54.741 54.840 -0.086 0.000 0.816 136 L CB 0.964 42.871 42.059 -0.253 0.000 1.355 136 L HN 0.678 nan 8.230 nan 0.000 0.457 137 G N 1.094 109.661 108.800 -0.390 0.000 2.225 137 G HA2 -0.332 3.629 3.960 0.000 0.000 0.264 137 G HA3 -0.332 3.629 3.960 0.000 0.000 0.264 137 G C 0.491 175.504 174.900 0.188 0.000 1.060 137 G CA 0.628 45.639 45.100 -0.148 0.000 0.833 137 G HN 0.830 nan 8.290 nan 0.000 0.498 138 N N -1.544 117.307 118.700 0.251 0.000 2.714 138 N HA -0.212 4.529 4.740 0.000 0.000 0.250 138 N C 1.406 177.001 175.510 0.142 0.000 1.117 138 N CA 1.757 54.967 53.050 0.266 0.000 0.719 138 N CB -1.221 37.451 38.487 0.309 0.000 1.081 138 N HN 0.616 nan 8.380 nan 0.000 0.557 139 S N -1.260 114.489 115.700 0.081 0.000 2.461 139 S HA 0.056 4.526 4.470 0.000 0.000 0.228 139 S C 1.235 175.898 174.600 0.105 0.000 1.005 139 S CA 0.560 58.685 58.200 -0.124 0.000 0.942 139 S CB -0.154 63.190 63.200 0.239 0.000 0.776 139 S HN 0.525 nan 8.310 nan 0.000 0.514 140 F N 2.510 122.491 119.950 0.053 0.000 2.325 140 F HA 0.120 4.647 4.527 0.000 0.000 0.299 140 F C 2.099 177.981 175.800 0.136 0.000 1.090 140 F CA 0.646 58.624 58.000 -0.036 0.000 1.392 140 F CB -0.334 38.537 39.000 -0.215 0.000 1.053 140 F HN 0.183 nan 8.300 nan 0.000 0.521 141 A N -0.748 122.263 122.820 0.317 0.000 2.178 141 A HA -0.195 4.126 4.320 0.000 0.000 0.218 141 A C 1.685 179.500 177.584 0.386 0.000 1.157 141 A CA 1.593 53.889 52.037 0.431 0.000 0.689 141 A CB -1.383 17.981 19.000 0.606 0.000 0.787 141 A HN 0.696 nan 8.150 nan 0.000 0.465 142 H N -2.024 117.226 119.070 0.301 0.000 2.462 142 H HA 0.083 4.639 4.556 0.000 0.000 0.292 142 H C 0.379 175.770 175.328 0.105 0.000 1.049 142 H CA 0.051 56.200 56.048 0.169 0.000 1.334 142 H CB 0.094 29.975 29.762 0.198 0.000 1.404 142 H HN 0.413 nan 8.280 nan 0.000 0.544 143 L N 4.020 125.361 121.223 0.196 0.000 2.385 143 L HA 0.185 4.525 4.340 0.000 0.000 0.281 143 L C -2.265 174.691 176.870 0.143 0.000 1.106 143 L CA -2.069 52.842 54.840 0.119 0.000 0.856 143 L CB 0.474 42.541 42.059 0.013 0.000 1.186 143 L HN -0.112 nan 8.230 nan 0.000 0.453 144 P HA 0.088 nan 4.420 nan 0.000 0.274 144 P C -1.061 176.303 177.300 0.107 0.000 1.256 144 P CA -0.366 62.820 63.100 0.144 0.000 0.795 144 P CB 0.621 32.357 31.700 0.060 0.000 1.038 145 D N 0.030 120.447 120.400 0.029 0.000 2.639 145 D HA 0.109 4.749 4.640 0.000 0.000 0.233 145 D C 0.773 177.087 176.300 0.024 0.000 1.161 145 D CA -0.310 53.600 54.000 -0.151 0.000 1.003 145 D CB -1.171 39.614 40.800 -0.025 0.000 1.034 145 D HN 0.095 nan 8.370 nan 0.000 0.514 146 C N 1.532 120.826 119.300 -0.010 0.000 2.440 146 C HA -0.026 4.434 4.460 0.000 0.000 0.278 146 C C 2.308 177.313 174.990 0.025 0.000 1.295 146 C CA 0.506 59.545 59.018 0.035 0.000 1.738 146 C CB -0.247 27.506 27.740 0.022 0.000 1.987 146 C HN 0.522 nan 8.230 nan 0.000 0.492 147 K N -0.448 119.945 120.400 -0.011 0.000 2.155 147 K HA 0.134 4.454 4.320 0.000 0.000 0.203 147 K C 1.663 178.257 176.600 -0.010 0.000 1.052 147 K CA 1.329 57.606 56.287 -0.016 0.000 0.948 147 K CB -0.144 32.337 32.500 -0.032 0.000 0.728 147 K HN 0.564 nan 8.250 nan 0.000 0.448 148 G N 1.094 109.894 108.800 -0.001 0.000 2.604 148 G HA2 -0.268 3.692 3.960 0.000 0.000 0.205 148 G HA3 -0.268 3.692 3.960 0.000 0.000 0.205 148 G C -0.608 174.292 174.900 -0.001 0.000 1.186 148 G CA -0.021 45.082 45.100 0.006 0.000 0.753 148 G HN 0.446 nan 8.290 nan 0.000 0.526 149 D N 1.585 121.972 120.400 -0.022 0.000 2.400 149 D HA 0.361 5.001 4.640 0.000 0.000 0.238 149 D C 0.726 176.979 176.300 -0.079 0.000 1.157 149 D CA 0.014 53.997 54.000 -0.029 0.000 0.889 149 D CB 0.322 41.106 40.800 -0.026 0.000 1.199 149 D HN 0.497 nan 8.370 nan 0.000 0.436 150 Q N 0.174 119.923 119.800 -0.084 0.000 2.292 150 Q HA 0.016 4.356 4.340 0.000 0.000 0.247 150 Q C 1.344 177.244 176.000 -0.165 0.000 0.911 150 Q CA -0.153 55.518 55.803 -0.219 0.000 0.948 150 Q CB -0.095 28.585 28.738 -0.096 0.000 1.093 150 Q HN 0.625 nan 8.270 nan 0.000 0.428 151 S N -0.032 115.601 115.700 -0.112 0.000 2.374 151 S HA -0.272 4.198 4.470 0.000 0.000 0.227 151 S C 1.469 176.047 174.600 -0.037 0.000 1.037 151 S CA 1.488 59.654 58.200 -0.056 0.000 1.024 151 S CB -0.007 63.169 63.200 -0.040 0.000 0.861 151 S HN 0.502 nan 8.310 nan 0.000 0.456 152 E N 0.504 120.656 120.200 -0.079 0.000 2.107 152 E HA -0.090 4.260 4.350 0.000 0.000 0.191 152 E C 2.030 178.696 176.600 0.110 0.000 0.982 152 E CA 1.254 57.653 56.400 -0.002 0.000 0.809 152 E CB -0.338 29.351 29.700 -0.017 0.000 0.756 152 E HN 0.786 nan 8.360 nan 0.000 0.459 153 H N 0.336 119.415 119.070 0.015 0.000 2.319 153 H HA -0.046 4.510 4.556 0.000 0.000 0.299 153 H C 2.249 177.652 175.328 0.125 0.000 1.092 153 H CA 0.800 56.918 56.048 0.117 0.000 1.302 153 H CB 0.054 29.889 29.762 0.122 0.000 1.373 153 H HN -0.041 nan 8.280 nan 0.000 0.497 154 R N 0.318 120.911 120.500 0.156 0.000 2.152 154 R HA -0.127 4.213 4.340 0.000 0.000 0.232 154 R C 2.100 178.416 176.300 0.026 0.000 1.117 154 R CA 0.810 56.938 56.100 0.046 0.000 0.981 154 R CB -0.044 30.262 30.300 0.010 0.000 0.870 154 R HN 0.201 nan 8.270 nan 0.000 0.451 155 L N -0.285 120.973 121.223 0.058 0.000 2.127 155 L HA 0.122 4.462 4.340 0.000 0.000 0.203 155 L C 2.096 179.012 176.870 0.077 0.000 1.080 155 L CA 1.675 56.546 54.840 0.051 0.000 0.768 155 L CB -0.517 41.576 42.059 0.055 0.000 0.924 155 L HN 0.061 nan 8.230 nan 0.000 0.444 156 A N -0.012 122.895 122.820 0.145 0.000 1.865 156 A HA -0.211 4.109 4.320 0.000 0.000 0.217 156 A C 2.243 179.857 177.584 0.049 0.000 1.191 156 A CA 2.330 54.477 52.037 0.183 0.000 0.623 156 A CB -1.055 18.106 19.000 0.269 0.000 0.826 156 A HN 0.495 nan 8.150 nan 0.000 0.444 157 L N -0.715 120.508 121.223 0.000 0.000 2.056 157 L HA -0.195 4.145 4.340 0.000 0.000 0.207 157 L C 2.586 179.324 176.870 -0.220 0.000 1.078 157 L CA 1.903 56.614 54.840 -0.216 0.000 0.749 157 L CB -0.461 41.400 42.059 -0.330 0.000 0.901 157 L HN 0.545 nan 8.230 nan 0.000 0.433 158 K N 0.700 121.009 120.400 -0.151 0.000 1.991 158 K HA -0.215 4.106 4.320 0.000 0.000 0.212 158 K C 1.820 178.337 176.600 -0.138 0.000 1.049 158 K CA 1.986 58.173 56.287 -0.166 0.000 0.932 158 K CB -0.267 32.177 32.500 -0.092 0.000 0.717 158 K HN 0.268 nan 8.250 nan 0.000 0.441 159 N N 0.216 118.886 118.700 -0.050 0.000 2.018 159 N HA -0.209 4.531 4.740 0.000 0.000 0.196 159 N C 1.994 177.498 175.510 -0.010 0.000 1.043 159 N CA 1.967 55.018 53.050 0.001 0.000 0.856 159 N CB -0.286 38.248 38.487 0.078 0.000 1.042 159 N HN 0.174 nan 8.380 nan 0.000 0.423 160 I N 1.454 122.007 120.570 -0.028 0.000 2.145 160 I HA -0.317 3.853 4.170 0.000 0.000 0.244 160 I C 2.443 178.504 176.117 -0.093 0.000 1.075 160 I CA 1.320 62.596 61.300 -0.040 0.000 1.332 160 I CB -0.270 37.656 38.000 -0.123 0.000 1.033 160 I HN 0.172 nan 8.210 nan 0.000 0.410 161 A N -0.159 122.504 122.820 -0.262 0.000 2.019 161 A HA -0.219 4.102 4.320 0.000 0.000 0.219 161 A C 2.415 179.838 177.584 -0.269 0.000 1.164 161 A CA 1.906 53.640 52.037 -0.505 0.000 0.644 161 A CB -0.805 17.436 19.000 -1.264 0.000 0.805 161 A HN 0.530 nan 8.150 nan 0.000 0.449 162 S N -1.038 114.569 115.700 -0.154 0.000 2.515 162 S HA -0.065 4.405 4.470 0.000 0.000 0.231 162 S C 1.688 176.317 174.600 0.047 0.000 0.987 162 S CA 1.227 59.399 58.200 -0.047 0.000 0.936 162 S CB -0.405 62.779 63.200 -0.027 0.000 0.766 162 S HN 0.371 nan 8.310 nan 0.000 0.528 163 M N 1.605 121.256 119.600 0.084 0.000 2.492 163 M HA 0.233 4.713 4.480 0.000 0.000 0.262 163 M C 0.307 176.759 176.300 0.255 0.000 1.090 163 M CA 0.277 55.702 55.300 0.208 0.000 1.110 163 M CB -0.807 31.914 32.600 0.201 0.000 1.407 163 M HN 0.124 nan 8.290 nan 0.000 0.470 164 V N 2.812 122.833 119.914 0.179 0.000 2.488 164 V HA 0.130 4.250 4.120 0.000 0.000 0.277 164 V C 0.580 176.775 176.094 0.168 0.000 1.046 164 V CA -0.802 61.622 62.300 0.208 0.000 0.986 164 V CB 0.293 32.271 31.823 0.258 0.000 0.989 164 V HN 0.447 nan 8.190 nan 0.000 0.475 165 R N 5.293 125.882 120.500 0.148 0.000 2.582 165 R HA 0.469 4.809 4.340 0.000 0.000 0.271 165 R C -2.767 173.590 176.300 0.096 0.000 1.078 165 R CA -1.702 54.456 56.100 0.097 0.000 1.127 165 R CB -0.528 29.810 30.300 0.062 0.000 1.038 165 R HN 0.375 nan 8.270 nan 0.000 0.500 166 P HA 0.010 nan 4.420 nan 0.000 0.261 166 P C 0.357 177.691 177.300 0.058 0.000 1.173 166 P CA 1.434 64.576 63.100 0.070 0.000 0.760 166 P CB 0.601 32.333 31.700 0.053 0.000 0.783 167 G N 1.852 110.681 108.800 0.048 0.000 2.160 167 G HA2 -0.132 3.829 3.960 0.000 0.000 0.251 167 G HA3 -0.132 3.829 3.960 0.000 0.000 0.251 167 G C 0.538 175.456 174.900 0.029 0.000 1.008 167 G CA -0.108 45.012 45.100 0.033 0.000 0.724 167 G HN 0.890 nan 8.290 nan 0.000 0.514 168 G N -1.578 107.247 108.800 0.041 0.000 2.705 168 G HA2 0.756 4.716 3.960 0.000 0.000 0.299 168 G HA3 0.756 4.716 3.960 0.000 0.000 0.299 168 G C -0.969 173.930 174.900 -0.000 0.000 1.315 168 G CA -0.964 44.162 45.100 0.044 0.000 1.045 168 G HN 0.513 nan 8.290 nan 0.000 0.517 169 L N -0.341 120.885 121.223 0.006 0.000 2.346 169 L HA 0.600 4.940 4.340 0.000 0.000 0.276 169 L C -0.739 176.165 176.870 0.057 0.000 1.006 169 L CA -0.914 53.903 54.840 -0.037 0.000 0.817 169 L CB 1.689 43.682 42.059 -0.109 0.000 1.272 169 L HN 0.390 nan 8.230 nan 0.000 0.421 170 L N 4.806 126.079 121.223 0.083 0.000 2.325 170 L HA 0.662 5.002 4.340 0.000 0.000 0.281 170 L C -1.045 175.901 176.870 0.126 0.000 1.004 170 L CA -0.315 54.614 54.840 0.148 0.000 0.823 170 L CB 1.709 43.948 42.059 0.300 0.000 1.236 170 L HN 0.292 nan 8.230 nan 0.000 0.415 171 V N 7.053 127.045 119.914 0.130 0.000 2.334 171 V HA 0.522 4.642 4.120 0.000 0.000 0.281 171 V C -0.166 176.046 176.094 0.197 0.000 1.016 171 V CA -0.401 62.012 62.300 0.188 0.000 0.832 171 V CB 1.162 33.110 31.823 0.209 0.000 0.999 171 V HN 0.721 nan 8.190 nan 0.000 0.439 172 I N 4.858 125.565 120.570 0.228 0.000 2.569 172 I HA 0.589 4.759 4.170 0.000 0.000 0.290 172 I C -1.391 174.863 176.117 0.228 0.000 1.088 172 I CA -0.294 61.124 61.300 0.196 0.000 1.047 172 I CB 2.266 40.358 38.000 0.155 0.000 1.237 172 I HN 0.813 nan 8.210 nan 0.000 0.421 173 D N 5.088 125.570 120.400 0.137 0.000 2.450 173 D HA 0.598 5.238 4.640 0.000 0.000 0.238 173 D C -1.271 175.043 176.300 0.024 0.000 1.020 173 D CA -0.185 53.853 54.000 0.064 0.000 1.010 173 D CB 1.641 42.504 40.800 0.106 0.000 1.342 173 D HN 0.659 nan 8.370 nan 0.000 0.530 174 H N -2.894 116.173 119.070 -0.005 0.000 3.079 174 H HA 0.513 5.070 4.556 0.000 0.000 0.356 174 H C -0.760 174.519 175.328 -0.082 0.000 1.221 174 H CA -1.068 54.968 56.048 -0.021 0.000 1.185 174 H CB 0.888 30.548 29.762 -0.169 0.000 1.882 174 H HN 0.421 nan 8.280 nan 0.000 0.543 175 R N 0.955 121.331 120.500 -0.207 0.000 2.756 175 R HA 0.043 4.383 4.340 0.000 0.000 0.264 175 R C 0.054 176.056 176.300 -0.497 0.000 1.026 175 R CA -0.288 55.354 56.100 -0.762 0.000 1.121 175 R CB 0.287 29.949 30.300 -1.062 0.000 0.999 175 R HN 0.742 nan 8.270 nan 0.000 0.449 176 N N 2.962 121.329 118.700 -0.555 0.000 2.605 176 N HA -0.069 4.671 4.740 0.000 0.000 0.282 176 N C -0.464 174.986 175.510 -0.100 0.000 1.206 176 N CA 0.425 53.349 53.050 -0.209 0.000 1.074 176 N CB 0.012 38.248 38.487 -0.419 0.000 1.434 176 N HN 0.514 nan 8.380 nan 0.000 0.506 177 Y N 0.754 121.153 120.300 0.164 0.000 2.546 177 Y HA 0.019 4.569 4.550 0.000 0.000 0.287 177 Y C 1.257 177.209 175.900 0.087 0.000 1.158 177 Y CA 0.285 58.436 58.100 0.085 0.000 1.307 177 Y CB 0.308 38.806 38.460 0.065 0.000 1.036 177 Y HN 0.443 nan 8.280 nan 0.000 0.532 178 D N -1.424 119.139 120.400 0.272 0.000 2.149 178 D HA -0.208 4.432 4.640 0.000 0.000 0.201 178 D C 1.697 178.087 176.300 0.151 0.000 0.972 178 D CA 1.157 55.279 54.000 0.202 0.000 0.835 178 D CB -0.444 40.497 40.800 0.235 0.000 0.966 178 D HN 0.288 nan 8.370 nan 0.000 0.476 179 Y N 1.149 121.472 120.300 0.037 0.000 2.133 179 Y HA -0.127 4.423 4.550 0.000 0.000 0.287 179 Y C 1.985 177.867 175.900 -0.030 0.000 1.134 179 Y CA 1.212 59.295 58.100 -0.029 0.000 1.133 179 Y CB -0.359 38.035 38.460 -0.111 0.000 0.987 179 Y HN -0.091 nan 8.280 nan 0.000 0.502 180 I N -0.215 120.371 120.570 0.027 0.000 2.151 180 I HA -0.379 3.791 4.170 0.000 0.000 0.243 180 I C 2.225 178.311 176.117 -0.051 0.000 1.080 180 I CA 1.640 62.929 61.300 -0.018 0.000 1.339 180 I CB -0.447 37.600 38.000 0.077 0.000 1.039 180 I HN 0.260 nan 8.210 nan 0.000 0.409 181 L N -0.134 121.090 121.223 0.001 0.000 2.179 181 L HA -0.113 4.228 4.340 0.000 0.000 0.208 181 L C 2.696 179.522 176.870 -0.074 0.000 1.096 181 L CA 1.290 56.115 54.840 -0.025 0.000 0.779 181 L CB -0.613 41.447 42.059 0.002 0.000 0.922 181 L HN 0.349 nan 8.230 nan 0.000 0.443 182 S N -1.610 114.023 115.700 -0.110 0.000 2.436 182 S HA -0.110 4.360 4.470 0.000 0.000 0.228 182 S C 1.866 176.337 174.600 -0.214 0.000 1.014 182 S CA 1.307 59.424 58.200 -0.139 0.000 0.950 182 S CB -0.286 62.844 63.200 -0.116 0.000 0.784 182 S HN 0.301 nan 8.310 nan 0.000 0.504 183 T N 0.682 115.033 114.554 -0.337 0.000 2.852 183 T HA 0.394 4.744 4.350 0.000 0.000 0.256 183 T C 1.584 176.175 174.700 -0.182 0.000 1.038 183 T CA 1.138 63.041 62.100 -0.329 0.000 1.141 183 T CB -0.726 67.821 68.868 -0.534 0.000 0.869 183 T HN 0.913 nan 8.240 nan 0.000 0.439 184 G N 0.043 108.755 108.800 -0.148 0.000 2.176 184 G HA2 -0.224 3.736 3.960 0.000 0.000 0.232 184 G HA3 -0.224 3.736 3.960 0.000 0.000 0.232 184 G C 0.192 175.045 174.900 -0.078 0.000 0.986 184 G CA -0.085 44.960 45.100 -0.091 0.000 0.643 184 G HN 0.617 nan 8.290 nan 0.000 0.522 185 C N 0.873 120.119 119.300 -0.090 0.000 2.498 185 C HA 0.868 5.328 4.460 0.000 0.000 0.316 185 C C 0.613 175.572 174.990 -0.050 0.000 1.209 185 C CA -0.036 58.941 59.018 -0.067 0.000 1.518 185 C CB 1.417 29.121 27.740 -0.060 0.000 2.147 185 C HN 1.218 nan 8.230 nan 0.000 0.483 186 A N 4.273 127.059 122.820 -0.057 0.000 2.322 186 A HA 0.701 5.022 4.320 0.000 0.000 0.327 186 A C -2.626 174.915 177.584 -0.071 0.000 1.394 186 A CA -0.992 51.004 52.037 -0.068 0.000 0.921 186 A CB -0.134 18.812 19.000 -0.090 0.000 1.153 186 A HN 0.702 nan 8.150 nan 0.000 0.523 187 P HA 0.290 nan 4.420 nan 0.000 0.271 187 P C -2.497 174.794 177.300 -0.015 0.000 1.216 187 P CA -0.750 62.334 63.100 -0.026 0.000 0.776 187 P CB 0.213 31.901 31.700 -0.019 0.000 0.881 188 P HA 0.188 nan 4.420 nan 0.000 0.282 188 P C 0.323 177.671 177.300 0.081 0.000 1.249 188 P CA -0.094 63.044 63.100 0.065 0.000 0.806 188 P CB 0.698 32.437 31.700 0.065 0.000 0.984 189 G N 2.218 111.097 108.800 0.132 0.000 2.295 189 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 189 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 189 G C 0.763 175.711 174.900 0.080 0.000 1.055 189 G CA -0.068 45.103 45.100 0.118 0.000 0.922 189 G HN 0.551 nan 8.290 nan 0.000 0.503 190 K N -0.057 120.395 120.400 0.086 0.000 2.353 190 K HA 0.094 4.414 4.320 0.000 0.000 0.195 190 K C 1.063 177.722 176.600 0.099 0.000 1.031 190 K CA -0.371 55.948 56.287 0.054 0.000 1.079 190 K CB -0.037 32.461 32.500 -0.003 0.000 0.857 190 K HN 0.478 nan 8.250 nan 0.000 0.535 191 N N 2.195 120.983 118.700 0.147 0.000 2.315 191 N HA -0.128 4.612 4.740 0.000 0.000 0.270 191 N C 0.640 176.075 175.510 -0.125 0.000 1.329 191 N CA 0.233 53.334 53.050 0.085 0.000 0.860 191 N CB 0.469 39.052 38.487 0.161 0.000 1.095 191 N HN 0.000 nan 8.380 nan 0.000 0.487 192 I N 1.859 122.139 120.570 -0.483 0.000 3.956 192 I HA 0.152 4.322 4.170 0.000 0.000 0.333 192 I C 0.706 176.508 176.117 -0.524 0.000 1.302 192 I CA 0.029 61.037 61.300 -0.487 0.000 1.122 192 I CB -0.690 36.958 38.000 -0.586 0.000 1.013 192 I HN 0.315 nan 8.210 nan 0.000 0.405 193 Y N 0.461 120.520 120.300 -0.401 0.000 2.301 193 Y HA 0.236 4.786 4.550 0.000 0.000 0.295 193 Y C 0.331 175.897 175.900 -0.555 0.000 1.119 193 Y CA 0.644 58.393 58.100 -0.584 0.000 1.162 193 Y CB -0.256 37.726 38.460 -0.797 0.000 1.046 193 Y HN 0.025 nan 8.280 nan 0.000 0.538 194 Y N -0.523 119.848 120.300 0.118 0.000 2.406 194 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 194 Y C 0.246 176.173 175.900 0.045 0.000 0.975 194 Y CA -2.031 56.125 58.100 0.093 0.000 1.056 194 Y CB 0.829 39.330 38.460 0.068 0.000 1.210 194 Y HN -0.175 nan 8.280 nan 0.000 0.448 195 K N 1.143 121.653 120.400 0.183 0.000 2.395 195 K HA 0.246 4.566 4.320 0.000 0.000 0.283 195 K C 0.177 176.841 176.600 0.106 0.000 1.068 195 K CA -0.035 56.318 56.287 0.110 0.000 1.039 195 K CB -0.766 31.783 32.500 0.082 0.000 0.924 195 K HN 0.700 nan 8.250 nan 0.000 0.468 196 S N 2.357 118.116 115.700 0.098 0.000 3.944 196 S HA 0.202 4.672 4.470 0.000 0.000 0.215 196 S C 1.456 176.106 174.600 0.084 0.000 1.220 196 S CA 0.215 58.475 58.200 0.099 0.000 0.950 196 S CB -0.605 62.669 63.200 0.123 0.000 1.615 196 S HN 0.870 nan 8.310 nan 0.000 0.466 197 D N 1.446 121.884 120.400 0.063 0.000 2.224 197 D HA 0.230 4.870 4.640 0.000 0.000 0.205 197 D C 0.986 177.319 176.300 0.055 0.000 0.965 197 D CA 1.027 55.058 54.000 0.051 0.000 0.852 197 D CB -0.612 40.208 40.800 0.034 0.000 0.947 197 D HN 0.698 nan 8.370 nan 0.000 0.494 198 L N 1.286 122.549 121.223 0.068 0.000 2.410 198 L HA 0.564 4.904 4.340 0.000 0.000 0.273 198 L C 1.051 177.993 176.870 0.120 0.000 1.152 198 L CA -0.223 54.673 54.840 0.094 0.000 0.855 198 L CB -0.241 41.890 42.059 0.120 0.000 1.129 198 L HN 0.239 nan 8.230 nan 0.000 0.463 199 T N 3.099 117.721 114.554 0.113 0.000 2.751 199 T HA 0.517 4.867 4.350 0.000 0.000 0.290 199 T C 0.690 175.490 174.700 0.167 0.000 0.919 199 T CA 0.445 62.621 62.100 0.127 0.000 1.136 199 T CB -0.135 68.801 68.868 0.115 0.000 0.875 199 T HN 1.239 nan 8.240 nan 0.000 0.532 200 K N 2.055 122.562 120.400 0.178 0.000 2.502 200 K HA 0.737 5.057 4.320 0.000 0.000 0.252 200 K C -0.430 176.264 176.600 0.156 0.000 1.043 200 K CA -0.874 55.540 56.287 0.211 0.000 0.999 200 K CB 0.619 33.284 32.500 0.275 0.000 1.343 200 K HN 0.689 nan 8.250 nan 0.000 0.513 201 D N -0.405 120.070 120.400 0.125 0.000 2.871 201 D HA 0.384 5.024 4.640 0.000 0.000 0.209 201 D C -1.672 174.609 176.300 -0.032 0.000 1.292 201 D CA -0.288 53.736 54.000 0.040 0.000 0.869 201 D CB 0.928 41.737 40.800 0.016 0.000 1.663 201 D HN 0.478 nan 8.370 nan 0.000 0.557 202 I N 1.997 122.519 120.570 -0.080 0.000 2.498 202 I HA 0.307 4.477 4.170 0.000 0.000 0.290 202 I C -0.189 175.829 176.117 -0.166 0.000 1.032 202 I CA -0.503 60.684 61.300 -0.188 0.000 1.073 202 I CB 2.410 40.274 38.000 -0.227 0.000 1.251 202 I HN 0.144 nan 8.210 nan 0.000 0.426 203 T N 3.873 118.308 114.554 -0.197 0.000 2.791 203 T HA 0.307 4.657 4.350 0.000 0.000 0.288 203 T C -0.182 174.428 174.700 -0.151 0.000 0.999 203 T CA -0.333 61.679 62.100 -0.145 0.000 0.952 203 T CB 1.089 69.885 68.868 -0.120 0.000 0.938 203 T HN 0.452 nan 8.240 nan 0.000 0.444 204 T N 3.713 118.198 114.554 -0.115 0.000 2.743 204 T HA 0.445 4.795 4.350 0.000 0.000 0.293 204 T C -0.048 174.613 174.700 -0.065 0.000 0.945 204 T CA -0.609 61.437 62.100 -0.091 0.000 1.030 204 T CB 0.544 69.368 68.868 -0.074 0.000 0.912 204 T HN 0.499 nan 8.240 nan 0.000 0.483 205 S N 2.527 118.196 115.700 -0.052 0.000 2.519 205 S HA 0.564 5.034 4.470 0.000 0.000 0.309 205 S C -0.247 174.333 174.600 -0.032 0.000 1.100 205 S CA -0.861 57.313 58.200 -0.042 0.000 1.059 205 S CB 1.406 64.582 63.200 -0.041 0.000 1.008 205 S HN 0.466 nan 8.310 nan 0.000 0.478 206 V N 3.764 123.657 119.914 -0.036 0.000 2.435 206 V HA 0.480 4.600 4.120 0.000 0.000 0.290 206 V C -0.494 175.579 176.094 -0.034 0.000 1.030 206 V CA -0.745 61.530 62.300 -0.041 0.000 0.881 206 V CB 1.435 33.231 31.823 -0.044 0.000 0.983 206 V HN 0.778 nan 8.190 nan 0.000 0.445 207 L N 4.717 125.921 121.223 -0.031 0.000 2.305 207 L HA 0.667 5.007 4.340 0.000 0.000 0.284 207 L C 0.037 176.908 176.870 0.002 0.000 1.013 207 L CA 0.569 55.406 54.840 -0.005 0.000 0.819 207 L CB 1.813 43.889 42.059 0.028 0.000 1.227 207 L HN 0.698 nan 8.230 nan 0.000 0.417 208 T N 4.806 119.356 114.554 -0.006 0.000 2.809 208 T HA 0.499 4.849 4.350 0.000 0.000 0.296 208 T C -0.722 173.968 174.700 -0.017 0.000 1.015 208 T CA -0.309 61.785 62.100 -0.010 0.000 0.954 208 T CB 1.032 69.886 68.868 -0.022 0.000 0.950 208 T HN 0.301 nan 8.240 nan 0.000 0.450 209 V N 5.190 125.088 119.914 -0.027 0.000 2.394 209 V HA 0.315 4.435 4.120 0.000 0.000 0.282 209 V C 0.662 176.722 176.094 -0.057 0.000 1.031 209 V CA -1.010 61.248 62.300 -0.071 0.000 0.881 209 V CB 0.959 32.677 31.823 -0.176 0.000 0.982 209 V HN 0.930 nan 8.190 nan 0.000 0.451 210 N N 4.852 123.523 118.700 -0.047 0.000 2.702 210 N HA -0.253 4.487 4.740 0.000 0.000 0.255 210 N C 0.814 176.310 175.510 -0.023 0.000 0.983 210 N CA 1.255 54.284 53.050 -0.034 0.000 0.768 210 N CB -1.006 37.457 38.487 -0.039 0.000 0.918 210 N HN 1.010 nan 8.380 nan 0.000 0.540 211 N N -1.772 116.916 118.700 -0.020 0.000 2.782 211 N HA -0.236 4.504 4.740 0.000 0.000 0.251 211 N C -0.583 174.924 175.510 -0.006 0.000 1.101 211 N CA 1.167 54.209 53.050 -0.012 0.000 0.764 211 N CB -0.352 38.130 38.487 -0.009 0.000 1.122 211 N HN 0.561 nan 8.380 nan 0.000 0.561 212 K N 0.618 121.015 120.400 -0.006 0.000 2.507 212 K HA 0.565 4.885 4.320 0.000 0.000 0.252 212 K C -0.310 176.291 176.600 0.002 0.000 0.943 212 K CA -0.193 56.099 56.287 0.008 0.000 0.808 212 K CB 1.280 33.797 32.500 0.028 0.000 1.142 212 K HN 0.194 nan 8.250 nan 0.000 0.426 213 A N 2.946 125.748 122.820 -0.031 0.000 2.567 213 A HA -0.019 4.301 4.320 0.000 0.000 0.240 213 A C 0.180 177.681 177.584 -0.139 0.000 1.053 213 A CA 0.678 52.662 52.037 -0.088 0.000 0.755 213 A CB -0.021 18.901 19.000 -0.130 0.000 0.978 213 A HN 1.023 nan 8.150 nan 0.000 0.507 214 H N 1.341 120.256 119.070 -0.258 0.000 3.067 214 H HA 0.522 5.078 4.556 0.000 0.000 0.241 214 H C -0.029 175.107 175.328 -0.321 0.000 0.961 214 H CA 0.625 56.514 56.048 -0.266 0.000 1.123 214 H CB 0.352 30.059 29.762 -0.091 0.000 1.448 214 H HN 0.619 nan 8.280 nan 0.000 0.457 215 M N 1.050 120.462 119.600 -0.314 0.000 2.413 215 M HA 0.408 4.888 4.480 0.000 0.000 0.287 215 M C -1.953 174.247 176.300 -0.167 0.000 1.186 215 M CA -0.905 54.232 55.300 -0.271 0.000 0.927 215 M CB 2.627 35.133 32.600 -0.156 0.000 1.715 215 M HN -0.115 nan 8.290 nan 0.000 0.478 216 V N 2.640 122.487 119.914 -0.113 0.000 2.407 216 V HA 0.508 4.628 4.120 0.000 0.000 0.291 216 V C -0.536 175.626 176.094 0.112 0.000 1.018 216 V CA -0.368 61.932 62.300 -0.000 0.000 0.842 216 V CB 1.968 33.810 31.823 0.033 0.000 0.996 216 V HN 0.872 nan 8.190 nan 0.000 0.426 217 T N 7.006 121.593 114.554 0.054 0.000 2.770 217 T HA 0.627 4.977 4.350 0.000 0.000 0.283 217 T C -0.370 174.342 174.700 0.020 0.000 0.988 217 T CA -0.283 61.846 62.100 0.049 0.000 0.957 217 T CB 0.788 69.651 68.868 -0.008 0.000 0.930 217 T HN 0.333 nan 8.240 nan 0.000 0.443 218 L N 3.491 124.737 121.223 0.039 0.000 2.296 218 L HA 0.486 4.826 4.340 0.000 0.000 0.286 218 L C -0.119 176.591 176.870 -0.268 0.000 1.023 218 L CA -0.898 53.833 54.840 -0.182 0.000 0.812 218 L CB 1.279 43.136 42.059 -0.337 0.000 1.223 218 L HN 0.550 nan 8.230 nan 0.000 0.421 219 D N 3.360 123.579 120.400 -0.302 0.000 2.373 219 D HA 0.251 4.892 4.640 0.000 0.000 0.227 219 D C -0.837 175.231 176.300 -0.387 0.000 1.091 219 D CA -0.213 53.623 54.000 -0.274 0.000 0.840 219 D CB 1.252 41.957 40.800 -0.158 0.000 1.060 219 D HN 0.255 nan 8.370 nan 0.000 0.502 220 Y N 0.791 120.767 120.300 -0.541 0.000 2.316 220 Y HA 0.193 4.743 4.550 0.000 0.000 0.331 220 Y C 1.072 176.776 175.900 -0.328 0.000 1.083 220 Y CA -0.219 57.559 58.100 -0.538 0.000 1.206 220 Y CB 1.365 39.190 38.460 -1.058 0.000 1.195 220 Y HN 0.044 nan 8.280 nan 0.000 0.497 221 T N 4.211 118.778 114.554 0.023 0.000 2.842 221 T HA 0.528 4.878 4.350 0.000 0.000 0.308 221 T C -0.354 174.468 174.700 0.204 0.000 1.041 221 T CA -0.617 61.541 62.100 0.097 0.000 0.964 221 T CB 0.163 69.047 68.868 0.027 0.000 0.972 221 T HN 0.313 nan 8.240 nan 0.000 0.460 222 V N 2.696 122.775 119.914 0.276 0.000 3.093 222 V HA 0.485 4.605 4.120 0.000 0.000 0.320 222 V C 0.592 176.859 176.094 0.288 0.000 1.093 222 V CA -1.205 61.267 62.300 0.287 0.000 1.016 222 V CB 1.813 33.818 31.823 0.303 0.000 1.096 222 V HN 0.716 nan 8.190 nan 0.000 0.452 236 S N 2.491 118.352 115.700 0.268 0.000 2.566 236 S HA 0.690 5.160 4.470 0.000 0.000 0.298 236 S C -1.082 173.662 174.600 0.240 0.000 1.083 236 S CA -0.879 57.452 58.200 0.218 0.000 0.978 236 S CB 2.375 65.688 63.200 0.189 0.000 1.073 236 S HN 0.434 nan 8.310 nan 0.000 0.491 237 K N 1.736 122.264 120.400 0.213 0.000 2.378 237 K HA 0.589 4.909 4.320 0.000 0.000 0.252 237 K C -1.467 175.298 176.600 0.274 0.000 0.931 237 K CA -0.517 55.879 56.287 0.182 0.000 0.794 237 K CB 1.633 34.186 32.500 0.089 0.000 1.181 237 K HN 0.600 nan 8.250 nan 0.000 0.425 238 F N 0.067 120.091 119.950 0.123 0.000 2.629 238 F HA 0.664 5.191 4.527 0.000 0.000 0.316 238 F C -1.018 174.863 175.800 0.136 0.000 1.081 238 F CA -1.234 56.829 58.000 0.106 0.000 0.954 238 F CB 1.400 40.475 39.000 0.125 0.000 1.337 238 F HN 0.395 nan 8.300 nan 0.000 0.474 239 R N 2.562 123.172 120.500 0.183 0.000 2.744 239 R HA 0.847 5.188 4.340 0.000 0.000 0.279 239 R C -2.418 173.974 176.300 0.154 0.000 0.977 239 R CA -0.729 55.409 56.100 0.062 0.000 0.906 239 R CB 2.122 32.424 30.300 0.003 0.000 1.197 239 R HN 1.007 nan 8.270 nan 0.000 0.463 240 L N 1.616 122.925 121.223 0.143 0.000 2.466 240 L HA 0.469 4.809 4.340 0.000 0.000 0.258 240 L C -0.925 175.890 176.870 -0.090 0.000 0.973 240 L CA -0.810 54.070 54.840 0.067 0.000 0.826 240 L CB 2.932 45.164 42.059 0.288 0.000 1.372 240 L HN 0.724 nan 8.230 nan 0.000 0.409 241 S N 0.328 115.807 115.700 -0.368 0.000 2.599 241 S HA 0.825 5.295 4.470 0.000 0.000 0.294 241 S C -1.695 172.536 174.600 -0.614 0.000 1.094 241 S CA -0.501 57.507 58.200 -0.321 0.000 0.931 241 S CB 1.882 64.999 63.200 -0.140 0.000 1.093 241 S HN 0.344 nan 8.310 nan 0.000 0.488 242 Y N 0.069 120.418 120.300 0.082 0.000 2.504 242 Y HA 0.391 4.941 4.550 0.000 0.000 0.344 242 Y C -0.931 174.917 175.900 -0.086 0.000 1.023 242 Y CA -0.996 57.170 58.100 0.110 0.000 1.020 242 Y CB 1.019 39.600 38.460 0.202 0.000 1.282 242 Y HN 0.711 nan 8.280 nan 0.000 0.454 243 Y N 5.712 125.972 120.300 -0.066 0.000 2.365 243 Y HA 0.347 4.897 4.550 0.000 0.000 0.340 243 Y C -2.222 173.318 175.900 -0.601 0.000 1.016 243 Y CA -2.506 55.410 58.100 -0.306 0.000 1.196 243 Y CB 1.229 39.511 38.460 -0.296 0.000 1.167 243 Y HN 0.271 nan 8.280 nan 0.000 0.509 244 P HA 0.055 nan 4.420 nan 0.000 0.252 244 P C -1.330 175.670 177.300 -0.501 0.000 1.727 244 P CA 0.183 62.604 63.100 -1.131 0.000 1.134 244 P CB -0.489 30.790 31.700 -0.703 0.000 1.876 245 H N 1.158 120.175 119.070 -0.088 0.000 2.955 245 H HA 0.120 4.676 4.556 0.000 0.000 0.290 245 H C 0.658 176.031 175.328 0.076 0.000 1.047 245 H CA 0.088 56.205 56.048 0.115 0.000 1.484 245 H CB 0.083 29.849 29.762 0.007 0.000 1.501 245 H HN 0.380 nan 8.280 nan 0.000 0.521 246 C N 3.860 123.284 119.300 0.207 0.000 2.595 246 C HA -0.033 4.427 4.460 0.000 0.000 0.384 246 C C 2.127 177.208 174.990 0.152 0.000 1.289 246 C CA -0.451 58.676 59.018 0.183 0.000 2.372 246 C CB 0.217 28.042 27.740 0.142 0.000 2.593 246 C HN 0.874 nan 8.230 nan 0.000 0.639 247 L N 3.534 124.836 121.223 0.131 0.000 2.017 247 L HA -0.040 4.300 4.340 0.000 0.000 0.208 247 L C 2.412 179.348 176.870 0.109 0.000 1.073 247 L CA 2.615 57.489 54.840 0.057 0.000 0.745 247 L CB -1.060 40.808 42.059 -0.318 0.000 0.894 247 L HN 0.815 nan 8.230 nan 0.000 0.432 248 A N -0.747 122.124 122.820 0.085 0.000 1.859 248 A HA -0.314 4.006 4.320 0.000 0.000 0.217 248 A C 2.542 180.175 177.584 0.081 0.000 1.198 248 A CA 2.818 54.903 52.037 0.079 0.000 0.629 248 A CB -1.570 17.471 19.000 0.069 0.000 0.830 248 A HN 0.674 nan 8.150 nan 0.000 0.446 249 S N -1.184 114.581 115.700 0.108 0.000 2.369 249 S HA -0.279 4.191 4.470 0.000 0.000 0.225 249 S C 1.883 176.536 174.600 0.088 0.000 1.043 249 S CA 2.142 60.412 58.200 0.117 0.000 1.074 249 S CB -0.771 62.542 63.200 0.189 0.000 0.962 249 S HN 0.615 nan 8.310 nan 0.000 0.433 250 F N 2.397 122.334 119.950 -0.022 0.000 2.102 250 F HA -0.049 4.478 4.527 0.000 0.000 0.298 250 F C 2.592 178.267 175.800 -0.209 0.000 1.105 250 F CA 2.190 60.101 58.000 -0.149 0.000 1.239 250 F CB -1.126 37.710 39.000 -0.273 0.000 0.991 250 F HN 0.261 nan 8.300 nan 0.000 0.474 251 T N 0.403 114.956 114.554 -0.003 0.000 2.592 251 T HA -0.281 4.070 4.350 0.000 0.000 0.267 251 T C 1.813 176.359 174.700 -0.257 0.000 1.060 251 T CA 1.880 63.905 62.100 -0.126 0.000 1.167 251 T CB -0.467 68.413 68.868 0.019 0.000 0.863 251 T HN 0.318 nan 8.240 nan 0.000 0.431 252 E N 0.692 120.797 120.200 -0.159 0.000 2.049 252 E HA -0.123 4.227 4.350 0.000 0.000 0.198 252 E C 2.375 178.856 176.600 -0.199 0.000 1.007 252 E CA 1.076 57.391 56.400 -0.142 0.000 0.809 252 E CB -0.494 29.164 29.700 -0.071 0.000 0.749 252 E HN 0.447 nan 8.360 nan 0.000 0.450 253 L N 0.224 121.283 121.223 -0.273 0.000 1.994 253 L HA -0.166 4.174 4.340 0.000 0.000 0.208 253 L C 2.665 179.290 176.870 -0.409 0.000 1.071 253 L CA 0.842 55.490 54.840 -0.321 0.000 0.745 253 L CB -0.347 41.486 42.059 -0.377 0.000 0.892 253 L HN 0.035 nan 8.230 nan 0.000 0.431 254 V N -0.363 119.171 119.914 -0.632 0.000 2.453 254 V HA -0.233 3.887 4.120 0.000 0.000 0.247 254 V C 2.681 178.715 176.094 -0.099 0.000 1.048 254 V CA 1.546 63.562 62.300 -0.473 0.000 1.049 254 V CB -0.320 31.122 31.823 -0.635 0.000 0.672 254 V HN 0.389 nan 8.190 nan 0.000 0.457 255 R N -0.006 120.403 120.500 -0.152 0.000 2.083 255 R HA -0.137 4.203 4.340 0.000 0.000 0.237 255 R C 2.390 178.700 176.300 0.017 0.000 1.137 255 R CA 1.560 57.624 56.100 -0.061 0.000 0.951 255 R CB -0.748 29.438 30.300 -0.189 0.000 0.851 255 R HN 0.580 nan 8.270 nan 0.000 0.434 256 A N 1.242 124.025 122.820 -0.062 0.000 1.978 256 A HA -0.152 4.168 4.320 0.000 0.000 0.220 256 A C 2.324 179.883 177.584 -0.043 0.000 1.170 256 A CA 1.754 53.763 52.037 -0.047 0.000 0.636 256 A CB -0.547 18.410 19.000 -0.072 0.000 0.810 256 A HN 0.433 nan 8.150 nan 0.000 0.448 257 A N -1.706 121.062 122.820 -0.087 0.000 2.070 257 A HA 0.055 4.375 4.320 0.000 0.000 0.220 257 A C 1.670 179.089 177.584 -0.274 0.000 1.159 257 A CA 1.223 53.144 52.037 -0.195 0.000 0.656 257 A CB -0.624 18.194 19.000 -0.304 0.000 0.800 257 A HN 0.502 nan 8.150 nan 0.000 0.453 258 F N -0.944 118.965 119.950 -0.069 0.000 2.776 258 F HA 0.331 4.858 4.527 0.000 0.000 0.300 258 F C 1.783 177.566 175.800 -0.030 0.000 1.116 258 F CA 0.615 58.592 58.000 -0.038 0.000 1.375 258 F CB 0.174 39.156 39.000 -0.029 0.000 1.109 258 F HN 0.332 nan 8.300 nan 0.000 0.585 259 G N 0.362 109.220 108.800 0.095 0.000 2.198 259 G HA2 -0.081 3.880 3.960 0.000 0.000 0.257 259 G HA3 -0.081 3.880 3.960 0.000 0.000 0.257 259 G C 1.290 176.224 174.900 0.056 0.000 1.042 259 G CA 0.156 45.287 45.100 0.051 0.000 0.791 259 G HN 1.077 nan 8.290 nan 0.000 0.502 260 G N -0.632 108.207 108.800 0.066 0.000 2.284 260 G HA2 -0.368 3.592 3.960 0.000 0.000 0.261 260 G HA3 -0.368 3.592 3.960 0.000 0.000 0.261 260 G C 0.703 175.626 174.900 0.039 0.000 0.997 260 G CA 1.216 46.337 45.100 0.034 0.000 0.621 260 G HN 1.413 nan 8.290 nan 0.000 0.534 261 R N 1.044 121.587 120.500 0.072 0.000 3.688 261 R HA 0.452 4.792 4.340 0.000 0.000 0.194 261 R C 0.521 176.846 176.300 0.042 0.000 1.677 261 R CA 0.550 56.688 56.100 0.063 0.000 1.351 261 R CB -1.234 29.116 30.300 0.084 0.000 1.338 261 R HN 0.887 nan 8.270 nan 0.000 0.731 262 C N -0.871 118.411 119.300 -0.029 0.000 3.311 262 C HA 0.466 4.926 4.460 0.000 0.000 0.325 262 C C -1.349 173.588 174.990 -0.088 0.000 1.352 262 C CA -1.121 57.808 59.018 -0.148 0.000 1.308 262 C CB 2.059 29.591 27.740 -0.347 0.000 1.619 262 C HN 0.602 nan 8.230 nan 0.000 0.469 263 Q N 0.612 120.349 119.800 -0.104 0.000 2.333 263 Q HA 0.582 4.922 4.340 0.000 0.000 0.267 263 Q C -1.413 174.588 176.000 0.001 0.000 1.012 263 Q CA -0.093 55.695 55.803 -0.024 0.000 0.824 263 Q CB 1.725 30.456 28.738 -0.011 0.000 1.290 263 Q HN 0.876 nan 8.270 nan 0.000 0.449 264 H N 0.297 119.343 119.070 -0.040 0.000 2.609 264 H HA 0.581 5.137 4.556 0.000 0.000 0.344 264 H C -1.523 173.840 175.328 0.059 0.000 1.040 264 H CA -0.358 55.686 56.048 -0.006 0.000 1.216 264 H CB 1.280 31.037 29.762 -0.009 0.000 1.529 264 H HN 0.511 nan 8.280 nan 0.000 0.519 265 S N 4.182 119.671 115.700 -0.351 0.000 2.538 265 S HA 0.334 4.804 4.470 0.000 0.000 0.288 265 S C -0.853 173.565 174.600 -0.303 0.000 1.108 265 S CA -0.834 57.242 58.200 -0.207 0.000 0.971 265 S CB 1.753 64.945 63.200 -0.013 0.000 1.041 265 S HN 0.595 nan 8.310 nan 0.000 0.483 266 V N 4.434 124.270 119.914 -0.129 0.000 2.686 266 V HA 0.609 4.729 4.120 0.000 0.000 0.295 266 V C -0.905 175.192 176.094 0.004 0.000 1.057 266 V CA -0.481 61.754 62.300 -0.109 0.000 1.012 266 V CB 0.796 32.612 31.823 -0.011 0.000 1.006 266 V HN 0.823 nan 8.190 nan 0.000 0.477 267 L N 5.527 126.722 121.223 -0.048 0.000 2.342 267 L HA 0.630 4.970 4.340 0.000 0.000 0.271 267 L C 1.213 178.071 176.870 -0.019 0.000 1.008 267 L CA -0.175 54.669 54.840 0.007 0.000 0.818 267 L CB 1.832 43.866 42.059 -0.041 0.000 1.296 267 L HN 0.828 nan 8.230 nan 0.000 0.427 268 G N 0.079 108.904 108.800 0.042 0.000 2.713 268 G HA2 -0.121 3.839 3.960 0.000 0.000 0.170 268 G HA3 -0.121 3.839 3.960 0.000 0.000 0.170 268 G C 0.484 175.244 174.900 -0.234 0.000 1.724 268 G CA 0.403 45.518 45.100 0.025 0.000 0.892 268 G HN 0.665 nan 8.290 nan 0.000 0.376 269 D N -1.631 118.656 120.400 -0.188 0.000 2.327 269 D HA 0.225 4.865 4.640 0.000 0.000 0.205 269 D C 1.238 177.033 176.300 -0.841 0.000 0.989 269 D CA 0.445 54.169 54.000 -0.461 0.000 0.873 269 D CB 0.543 41.190 40.800 -0.255 0.000 0.955 269 D HN 0.325 nan 8.370 nan 0.000 0.515 270 F N -1.288 118.445 119.950 -0.362 0.000 2.673 270 F HA 0.118 4.645 4.527 0.000 0.000 0.416 270 F C 1.190 176.810 175.800 -0.299 0.000 0.857 270 F CA -0.287 57.376 58.000 -0.562 0.000 0.916 270 F CB 0.346 39.031 39.000 -0.524 0.000 1.185 270 F HN -0.310 nan 8.300 nan 0.000 0.579 271 K N 1.998 122.400 120.400 0.003 0.000 2.285 271 K HA 0.337 4.657 4.320 0.000 0.000 0.255 271 K C -2.742 173.893 176.600 0.059 0.000 1.000 271 K CA -0.926 55.376 56.287 0.025 0.000 0.887 271 K CB -1.468 31.014 32.500 -0.030 0.000 0.997 271 K HN -0.153 nan 8.250 nan 0.000 0.510 272 P HA 0.176 nan 4.420 nan 0.000 0.272 272 P C -1.233 176.173 177.300 0.178 0.000 1.240 272 P CA 0.067 63.239 63.100 0.120 0.000 0.791 272 P CB 0.222 31.976 31.700 0.089 0.000 0.978 273 Y N -0.233 120.106 120.300 0.064 0.000 2.332 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.326 273 Y C -0.262 175.690 175.900 0.087 0.000 0.978 273 Y CA -0.725 57.434 58.100 0.099 0.000 1.205 273 Y CB 0.283 38.841 38.460 0.163 0.000 1.131 273 Y HN 0.229 nan 8.280 nan 0.000 0.462 274 K N 6.352 126.524 120.400 -0.380 0.000 2.183 274 K HA 0.641 4.961 4.320 0.000 0.000 0.274 274 K C -3.142 173.050 176.600 -0.680 0.000 1.009 274 K CA -2.175 53.898 56.287 -0.356 0.000 0.888 274 K CB 0.224 32.626 32.500 -0.164 0.000 1.078 274 K HN 0.523 nan 8.250 nan 0.000 0.459 275 P HA 0.164 nan 4.420 nan 0.000 0.263 275 P C 0.899 178.096 177.300 -0.171 0.000 1.195 275 P CA 1.658 64.582 63.100 -0.293 0.000 0.762 275 P CB 0.823 32.495 31.700 -0.048 0.000 0.799 276 G N 1.900 110.644 108.800 -0.093 0.000 2.143 276 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 276 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 276 G C 0.238 175.117 174.900 -0.035 0.000 0.991 276 G CA 0.238 45.329 45.100 -0.015 0.000 0.689 276 G HN 0.742 nan 8.290 nan 0.000 0.522 277 Q N -0.723 119.019 119.800 -0.097 0.000 2.584 277 Q HA 0.651 4.991 4.340 0.000 0.000 0.235 277 Q C 1.797 177.816 176.000 0.031 0.000 1.079 277 Q CA 0.522 56.301 55.803 -0.041 0.000 0.977 277 Q CB 0.585 29.282 28.738 -0.068 0.000 1.293 277 Q HN 0.915 nan 8.270 nan 0.000 0.553 278 A N 1.222 124.071 122.820 0.049 0.000 1.845 278 A HA -0.173 4.147 4.320 0.000 0.000 0.215 278 A C 0.653 178.295 177.584 0.096 0.000 1.195 278 A CA 1.145 53.220 52.037 0.064 0.000 0.616 278 A CB -0.865 18.170 19.000 0.058 0.000 0.832 278 A HN 0.773 nan 8.150 nan 0.000 0.443 279 Y N 1.117 121.411 120.300 -0.010 0.000 2.442 279 Y HA 0.374 4.924 4.550 0.000 0.000 0.330 279 Y C -0.000 175.894 175.900 -0.009 0.000 1.129 279 Y CA -0.650 57.434 58.100 -0.027 0.000 1.365 279 Y CB 0.739 39.178 38.460 -0.035 0.000 1.233 279 Y HN 0.248 nan 8.280 nan 0.000 0.529 280 V N 6.642 126.206 119.914 -0.583 0.000 2.350 280 V HA 0.532 4.652 4.120 0.000 0.000 0.276 280 V C -2.526 172.978 176.094 -0.982 0.000 1.028 280 V CA -2.383 59.589 62.300 -0.547 0.000 0.860 280 V CB 0.566 32.159 31.823 -0.383 0.000 0.990 280 V HN 0.691 nan 8.190 nan 0.000 0.453 281 P HA 0.377 nan 4.420 nan 0.000 0.274 281 P C 0.388 177.230 177.300 -0.763 0.000 1.237 281 P CA -0.410 62.236 63.100 -0.756 0.000 0.793 281 P CB 1.129 32.392 31.700 -0.728 0.000 0.977 282 C N -0.655 118.300 119.300 -0.575 0.000 2.519 282 C HA 0.129 4.590 4.460 0.000 0.000 0.281 282 C C 0.677 175.276 174.990 -0.651 0.000 1.331 282 C CA 0.755 59.466 59.018 -0.511 0.000 1.725 282 C CB -0.916 26.663 27.740 -0.268 0.000 2.079 282 C HN 0.469 nan 8.230 nan 0.000 0.496 283 Y N -1.556 118.343 120.300 -0.669 0.000 2.549 283 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 283 Y C -0.450 174.959 175.900 -0.819 0.000 1.053 283 Y CA -0.973 56.744 58.100 -0.638 0.000 1.105 283 Y CB 0.701 38.831 38.460 -0.550 0.000 1.258 283 Y HN -0.047 nan 8.280 nan 0.000 0.478 284 F N 2.732 122.371 119.950 -0.519 0.000 2.427 284 F HA 0.528 5.055 4.527 0.000 0.000 0.348 284 F C -0.484 174.940 175.800 -0.626 0.000 1.125 284 F CA -1.155 56.440 58.000 -0.674 0.000 0.989 284 F CB 0.886 39.356 39.000 -0.882 0.000 1.165 284 F HN 0.157 nan 8.300 nan 0.000 0.442 285 I N 4.357 124.751 120.570 -0.293 0.000 2.336 285 I HA 0.293 4.463 4.170 0.000 0.000 0.292 285 I C -0.346 175.641 176.117 -0.217 0.000 0.991 285 I CA -0.630 60.560 61.300 -0.183 0.000 1.227 285 I CB 1.049 38.962 38.000 -0.146 0.000 1.366 285 I HN 0.429 nan 8.210 nan 0.000 0.466 286 H N 5.473 124.596 119.070 0.088 0.000 2.476 286 H HA 0.416 4.972 4.556 0.000 0.000 0.328 286 H C -0.729 174.651 175.328 0.087 0.000 1.073 286 H CA -0.558 55.536 56.048 0.078 0.000 1.229 286 H CB 2.737 32.641 29.762 0.236 0.000 1.432 286 H HN 0.357 nan 8.280 nan 0.000 0.477 287 V N 6.394 126.368 119.914 0.100 0.000 2.407 287 V HA 0.395 4.515 4.120 0.000 0.000 0.291 287 V C -1.101 174.975 176.094 -0.030 0.000 1.018 287 V CA -0.546 61.805 62.300 0.085 0.000 0.842 287 V CB 0.795 32.702 31.823 0.140 0.000 0.996 287 V HN 0.563 nan 8.190 nan 0.000 0.426 288 L N 5.670 126.865 121.223 -0.047 0.000 2.346 288 L HA 0.666 5.006 4.340 0.000 0.000 0.276 288 L C -0.566 176.156 176.870 -0.246 0.000 1.006 288 L CA -0.929 53.799 54.840 -0.187 0.000 0.817 288 L CB 2.122 43.967 42.059 -0.357 0.000 1.272 288 L HN 0.662 nan 8.230 nan 0.000 0.421 289 K N 3.418 123.664 120.400 -0.256 0.000 2.367 289 K HA 0.259 4.580 4.320 0.000 0.000 0.263 289 K C -0.472 176.000 176.600 -0.214 0.000 1.000 289 K CA -0.531 55.637 56.287 -0.198 0.000 0.891 289 K CB 1.162 33.579 32.500 -0.137 0.000 1.117 289 K HN 0.333 nan 8.250 nan 0.000 0.443 290 K N 2.284 122.599 120.400 -0.141 0.000 2.489 290 K HA 0.051 4.371 4.320 0.000 0.000 0.278 290 K C -0.837 175.766 176.600 0.005 0.000 1.000 290 K CA 0.546 56.825 56.287 -0.013 0.000 1.012 290 K CB 0.335 32.927 32.500 0.154 0.000 0.903 290 K HN 0.749 nan 8.250 nan 0.000 0.485 291 T N 2.437 117.003 114.554 0.020 0.000 3.150 291 T HA 0.198 4.548 4.350 0.000 0.000 0.383 291 T C -0.845 173.881 174.700 0.043 0.000 1.313 291 T CA -0.974 61.141 62.100 0.025 0.000 1.235 291 T CB 0.408 69.284 68.868 0.013 0.000 1.088 291 T HN 0.828 nan 8.240 nan 0.000 0.556 292 D N 0.000 120.430 120.400 0.050 0.000 6.856 292 D HA 0.000 4.640 4.640 0.000 0.000 0.175 292 D CA 0.000 54.032 54.000 0.052 0.000 0.868 292 D CB 0.000 40.823 40.800 0.039 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683