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_E 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 TVQVPGTXXX XXXGFSKFRL 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.305 62.300 0.009 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N 4.613 125.021 120.400 0.013 0.000 2.467 2 D HA 0.479 5.120 4.640 0.000 0.000 0.220 2 D C 0.551 176.864 176.300 0.022 0.000 1.103 2 D CA 0.382 54.392 54.000 0.017 0.000 0.886 2 D CB 1.757 42.565 40.800 0.014 0.000 1.025 2 D HN 0.659 nan 8.370 nan 0.000 0.514 3 S N 1.174 116.892 115.700 0.030 0.000 2.502 3 S HA 0.407 4.877 4.470 0.000 0.000 0.251 3 S C 0.411 175.040 174.600 0.049 0.000 1.254 3 S CA -0.690 57.532 58.200 0.037 0.000 0.989 3 S CB 0.844 64.070 63.200 0.043 0.000 1.015 3 S HN 0.388 nan 8.310 nan 0.000 0.529 4 V N 0.981 120.933 119.914 0.063 0.000 2.707 4 V HA 0.199 4.319 4.120 0.000 0.000 0.271 4 V C -1.725 174.443 176.094 0.123 0.000 1.013 4 V CA -0.637 61.715 62.300 0.086 0.000 0.908 4 V CB 1.052 32.911 31.823 0.060 0.000 1.051 4 V HN 0.765 nan 8.190 nan 0.000 0.476 5 Y N 6.379 126.680 120.300 0.001 0.000 2.754 5 Y HA 0.300 4.851 4.550 0.000 0.000 0.349 5 Y C 0.739 176.638 175.900 -0.002 0.000 1.179 5 Y CA 0.286 58.385 58.100 -0.001 0.000 1.538 5 Y CB 0.140 38.598 38.460 -0.002 0.000 1.200 5 Y HN 0.533 nan 8.280 nan 0.000 0.522 6 R N 3.792 124.313 120.500 0.036 0.000 2.459 6 R HA 0.125 4.465 4.340 0.000 0.000 0.281 6 R C 1.058 177.370 176.300 0.021 0.000 1.050 6 R CA 0.009 56.143 56.100 0.056 0.000 1.055 6 R CB 1.445 31.739 30.300 -0.008 0.000 1.045 6 R HN 0.717 nan 8.270 nan 0.000 0.495 7 T N 1.982 116.596 114.554 0.099 0.000 2.894 7 T HA -0.017 4.333 4.350 0.000 0.000 0.258 7 T C 0.384 175.083 174.700 -0.001 0.000 1.043 7 T CA 1.043 63.199 62.100 0.093 0.000 1.141 7 T CB 0.206 69.136 68.868 0.104 0.000 0.873 7 T HN 0.559 nan 8.240 nan 0.000 0.449 8 R N -0.054 120.434 120.500 -0.021 0.000 2.740 8 R HA 0.641 4.981 4.340 0.000 0.000 0.273 8 R C -0.904 175.371 176.300 -0.042 0.000 0.998 8 R CA -0.696 55.380 56.100 -0.041 0.000 0.900 8 R CB 1.099 31.374 30.300 -0.041 0.000 1.223 8 R HN -0.117 nan 8.270 nan 0.000 0.466 9 S N 1.574 117.248 115.700 -0.043 0.000 2.559 9 S HA 0.050 4.520 4.470 0.000 0.000 0.282 9 S C 0.582 175.166 174.600 -0.028 0.000 1.336 9 S CA -0.371 57.808 58.200 -0.035 0.000 1.037 9 S CB 0.110 63.290 63.200 -0.034 0.000 0.853 9 S HN 0.339 nan 8.310 nan 0.000 0.523 10 L N 2.264 123.480 121.223 -0.011 0.000 2.559 10 L HA 0.284 4.624 4.340 0.000 0.000 0.274 10 L C 1.544 178.411 176.870 -0.005 0.000 1.205 10 L CA 0.638 55.480 54.840 0.003 0.000 0.907 10 L CB -0.534 41.544 42.059 0.032 0.000 1.153 10 L HN 1.052 nan 8.230 nan 0.000 0.490 11 G N 1.985 110.779 108.800 -0.010 0.000 2.176 11 G HA2 -0.226 3.734 3.960 0.000 0.000 0.232 11 G HA3 -0.226 3.734 3.960 0.000 0.000 0.232 11 G C 0.088 174.973 174.900 -0.025 0.000 0.986 11 G CA 0.011 45.104 45.100 -0.012 0.000 0.643 11 G HN 0.701 nan 8.290 nan 0.000 0.522 12 V N -1.545 118.349 119.914 -0.034 0.000 3.369 12 V HA 0.992 5.112 4.120 0.000 0.000 0.309 12 V C 0.436 176.504 176.094 -0.044 0.000 1.069 12 V CA 0.090 62.368 62.300 -0.036 0.000 1.042 12 V CB 1.689 33.491 31.823 -0.036 0.000 1.192 12 V HN 1.998 nan 8.190 nan 0.000 0.447 13 A N 0.449 123.244 122.820 -0.041 0.000 2.556 13 A HA 1.025 5.345 4.320 0.000 0.000 0.294 13 A C -0.347 177.214 177.584 -0.038 0.000 1.091 13 A CA -0.369 51.642 52.037 -0.043 0.000 0.704 13 A CB 1.516 20.491 19.000 -0.040 0.000 1.300 13 A HN 2.279 nan 8.150 nan 0.000 0.406 14 A N -0.064 122.733 122.820 -0.038 0.000 2.435 14 A HA 0.735 5.055 4.320 0.000 0.000 0.296 14 A C 0.301 177.866 177.584 -0.031 0.000 1.147 14 A CA -0.243 51.775 52.037 -0.032 0.000 0.775 14 A CB 0.833 19.816 19.000 -0.030 0.000 1.340 14 A HN 0.800 nan 8.150 nan 0.000 0.427 15 E N 0.560 120.744 120.200 -0.027 0.000 2.028 15 E HA 0.006 4.356 4.350 0.000 0.000 0.190 15 E C 2.057 178.642 176.600 -0.025 0.000 0.984 15 E CA 1.913 58.296 56.400 -0.027 0.000 0.800 15 E CB -0.340 29.345 29.700 -0.025 0.000 0.758 15 E HN 0.834 nan 8.360 nan 0.000 0.448 16 G N 1.133 109.919 108.800 -0.022 0.000 2.513 16 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 16 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 16 G C 0.470 175.357 174.900 -0.021 0.000 1.160 16 G CA 0.841 45.929 45.100 -0.020 0.000 0.767 16 G HN 0.091 nan 8.290 nan 0.000 0.571 17 L N 0.947 122.155 121.223 -0.025 0.000 2.357 17 L HA 0.411 4.751 4.340 0.000 0.000 0.273 17 L C -2.218 174.634 176.870 -0.031 0.000 1.080 17 L CA -2.182 52.642 54.840 -0.028 0.000 0.803 17 L CB 0.867 42.906 42.059 -0.034 0.000 1.174 17 L HN -0.118 nan 8.230 nan 0.000 0.443 18 P HA 0.103 nan 4.420 nan 0.000 0.271 18 P C -0.968 176.306 177.300 -0.042 0.000 1.216 18 P CA -0.361 62.724 63.100 -0.025 0.000 0.776 18 P CB 0.345 32.037 31.700 -0.014 0.000 0.881 19 D N 2.536 122.914 120.400 -0.036 0.000 2.419 19 D HA -0.060 4.581 4.640 0.000 0.000 0.236 19 D C 1.455 177.701 176.300 -0.090 0.000 1.165 19 D CA 0.080 54.048 54.000 -0.052 0.000 0.882 19 D CB 0.410 41.193 40.800 -0.029 0.000 1.201 19 D HN 0.350 nan 8.370 nan 0.000 0.443 20 Q N 1.069 120.778 119.800 -0.152 0.000 2.466 20 Q HA -0.290 4.050 4.340 0.000 0.000 0.255 20 Q C 1.093 176.802 176.000 -0.484 0.000 1.063 20 Q CA 2.142 57.731 55.803 -0.357 0.000 0.982 20 Q CB -0.911 27.706 28.738 -0.203 0.000 0.951 20 Q HN 0.709 nan 8.270 nan 0.000 0.556 21 Y N -1.188 119.101 120.300 -0.018 0.000 2.696 21 Y HA 0.500 5.050 4.550 0.000 0.000 0.260 21 Y C 1.346 177.246 175.900 -0.001 0.000 1.165 21 Y CA 0.277 58.370 58.100 -0.012 0.000 1.189 21 Y CB 0.106 38.551 38.460 -0.025 0.000 1.180 21 Y HN 0.316 nan 8.280 nan 0.000 0.538 22 A N 0.440 123.315 122.820 0.091 0.000 2.131 22 A HA -0.175 4.145 4.320 0.000 0.000 0.220 22 A C 1.043 178.686 177.584 0.098 0.000 1.158 22 A CA 2.017 54.108 52.037 0.090 0.000 0.665 22 A CB -0.367 18.668 19.000 0.059 0.000 0.795 22 A HN 0.473 nan 8.150 nan 0.000 0.460 23 D N -1.820 118.631 120.400 0.085 0.000 2.819 23 D HA 0.324 4.964 4.640 0.000 0.000 0.326 23 D C 0.469 176.820 176.300 0.084 0.000 1.408 23 D CA 0.246 54.294 54.000 0.081 0.000 0.811 23 D CB -0.693 40.142 40.800 0.057 0.000 1.148 23 D HN 0.170 nan 8.370 nan 0.000 0.457 24 G N -0.254 108.610 108.800 0.107 0.000 2.580 24 G HA2 0.130 4.090 3.960 0.000 0.000 0.278 24 G HA3 0.130 4.090 3.960 0.000 0.000 0.278 24 G C 0.645 175.606 174.900 0.101 0.000 1.212 24 G CA -0.485 44.679 45.100 0.107 0.000 0.939 24 G HN 0.078 nan 8.290 nan 0.000 0.513 25 E N -0.031 120.227 120.200 0.097 0.000 2.021 25 E HA -0.252 4.098 4.350 0.000 0.000 0.200 25 E C 2.811 179.489 176.600 0.130 0.000 1.015 25 E CA 1.650 58.114 56.400 0.105 0.000 0.824 25 E CB -0.233 29.528 29.700 0.103 0.000 0.762 25 E HN 0.464 nan 8.360 nan 0.000 0.454 26 A N 1.217 124.117 122.820 0.132 0.000 1.883 26 A HA -0.197 4.123 4.320 0.000 0.000 0.217 26 A C 2.403 180.081 177.584 0.157 0.000 1.186 26 A CA 2.483 54.626 52.037 0.175 0.000 0.624 26 A CB -0.861 18.226 19.000 0.146 0.000 0.822 26 A HN 0.408 nan 8.150 nan 0.000 0.444 27 A N -0.656 122.237 122.820 0.122 0.000 1.908 27 A HA -0.187 4.133 4.320 0.000 0.000 0.218 27 A C 2.219 179.935 177.584 0.220 0.000 1.181 27 A CA 2.033 54.170 52.037 0.168 0.000 0.627 27 A CB -0.478 18.603 19.000 0.134 0.000 0.818 27 A HN 0.515 nan 8.150 nan 0.000 0.445 28 R N -0.390 120.198 120.500 0.147 0.000 2.083 28 R HA -0.135 4.205 4.340 0.000 0.000 0.237 28 R C 1.993 178.337 176.300 0.073 0.000 1.137 28 R CA 2.007 58.173 56.100 0.109 0.000 0.951 28 R CB -0.576 29.776 30.300 0.087 0.000 0.851 28 R HN 0.396 nan 8.270 nan 0.000 0.434 29 V N -1.119 118.851 119.914 0.093 0.000 2.343 29 V HA -0.234 3.886 4.120 0.000 0.000 0.247 29 V C 1.945 177.973 176.094 -0.110 0.000 1.051 29 V CA 1.785 64.133 62.300 0.078 0.000 1.036 29 V CB -0.989 30.980 31.823 0.244 0.000 0.654 29 V HN 0.565 nan 8.190 nan 0.000 0.451 30 W N 1.529 122.541 121.300 -0.479 0.000 2.350 30 W HA -0.186 4.475 4.660 0.000 0.000 0.289 30 W C 2.461 178.772 176.519 -0.347 0.000 1.215 30 W CA 1.973 58.817 57.345 -0.835 0.000 1.236 30 W CB -0.172 28.817 29.460 -0.786 0.000 1.130 30 W HN 0.295 nan 8.180 nan 0.000 0.541 31 Q N 0.311 119.879 119.800 -0.387 0.000 2.079 31 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 31 Q C 2.334 178.046 176.000 -0.481 0.000 0.974 31 Q CA 1.734 57.195 55.803 -0.570 0.000 0.840 31 Q CB -0.954 27.661 28.738 -0.205 0.000 0.898 31 Q HN 0.418 nan 8.270 nan 0.000 0.430 32 L N 0.036 121.100 121.223 -0.265 0.000 2.042 32 L HA -0.236 4.104 4.340 0.000 0.000 0.210 32 L C 2.565 179.312 176.870 -0.205 0.000 1.076 32 L CA 1.587 56.324 54.840 -0.172 0.000 0.749 32 L CB -0.539 41.490 42.059 -0.050 0.000 0.893 32 L HN 0.226 nan 8.230 nan 0.000 0.432 33 Y N 1.281 121.338 120.300 -0.404 0.000 2.133 33 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 33 Y C 2.438 178.081 175.900 -0.428 0.000 1.134 33 Y CA 1.948 59.833 58.100 -0.359 0.000 1.133 33 Y CB -0.247 37.973 38.460 -0.400 0.000 0.987 33 Y HN 0.196 nan 8.280 nan 0.000 0.502 34 I N -1.663 118.432 120.570 -0.792 0.000 2.756 34 I HA 0.049 4.219 4.170 0.000 0.000 0.262 34 I C 1.978 177.713 176.117 -0.636 0.000 1.225 34 I CA 1.557 62.370 61.300 -0.811 0.000 1.472 34 I CB -0.892 36.551 38.000 -0.928 0.000 1.094 34 I HN 0.274 nan 8.210 nan 0.000 0.454 35 G N 0.743 109.209 108.800 -0.556 0.000 2.985 35 G HA2 -0.117 3.844 3.960 0.000 0.000 0.209 35 G HA3 -0.117 3.844 3.960 0.000 0.000 0.209 35 G C 0.497 175.216 174.900 -0.301 0.000 1.165 35 G CA 0.112 44.961 45.100 -0.419 0.000 0.776 35 G HN 0.357 nan 8.290 nan 0.000 0.541 36 D N 1.449 121.658 120.400 -0.318 0.000 3.038 36 D HA 0.085 4.725 4.640 0.000 0.000 0.243 36 D C 1.289 177.489 176.300 -0.168 0.000 1.245 36 D CA 0.086 53.964 54.000 -0.203 0.000 0.871 36 D CB -0.393 40.287 40.800 -0.200 0.000 1.089 36 D HN 0.196 nan 8.370 nan 0.000 0.464 37 T N -2.493 111.943 114.554 -0.196 0.000 3.442 37 T HA 0.098 4.448 4.350 0.000 0.000 0.295 37 T C 1.354 176.022 174.700 -0.053 0.000 1.007 37 T CA -0.700 61.256 62.100 -0.240 0.000 0.962 37 T CB 0.164 68.660 68.868 -0.621 0.000 1.187 37 T HN 0.131 nan 8.240 nan 0.000 0.490 38 R N 1.653 122.157 120.500 0.008 0.000 2.153 38 R HA 0.065 4.405 4.340 0.000 0.000 0.218 38 R C 0.492 176.856 176.300 0.106 0.000 1.072 38 R CA 1.133 57.256 56.100 0.038 0.000 0.990 38 R CB -0.345 29.962 30.300 0.012 0.000 0.889 38 R HN 0.457 nan 8.270 nan 0.000 0.452 39 S N 1.002 116.794 115.700 0.153 0.000 2.252 39 S HA 0.322 4.792 4.470 0.000 0.000 0.187 39 S C -0.415 174.300 174.600 0.192 0.000 1.587 39 S CA -0.944 57.342 58.200 0.144 0.000 1.215 39 S CB 0.952 64.202 63.200 0.084 0.000 1.085 39 S HN 0.316 nan 8.310 nan 0.000 0.466 40 R N 2.774 123.405 120.500 0.218 0.000 2.484 40 R HA 0.125 4.465 4.340 0.000 0.000 0.293 40 R C 0.524 176.809 176.300 -0.025 0.000 1.023 40 R CA 0.289 56.399 56.100 0.016 0.000 1.037 40 R CB 0.216 30.521 30.300 0.007 0.000 0.951 40 R HN 0.751 nan 8.270 nan 0.000 0.418 41 T N 1.923 116.450 114.554 -0.046 0.000 2.940 41 T HA 0.084 4.434 4.350 0.000 0.000 0.309 41 T C 1.363 176.051 174.700 -0.020 0.000 1.056 41 T CA -0.077 62.018 62.100 -0.009 0.000 1.137 41 T CB 1.514 70.384 68.868 0.003 0.000 0.976 41 T HN 0.666 nan 8.240 nan 0.000 0.547 42 A N 2.552 125.354 122.820 -0.029 0.000 1.898 42 A HA -0.027 4.293 4.320 0.000 0.000 0.216 42 A C 2.327 179.863 177.584 -0.079 0.000 1.181 42 A CA 1.058 53.063 52.037 -0.054 0.000 0.620 42 A CB -0.744 18.233 19.000 -0.039 0.000 0.819 42 A HN 0.939 nan 8.150 nan 0.000 0.442 43 E N -0.718 119.445 120.200 -0.062 0.000 2.119 43 E HA -0.293 4.057 4.350 0.000 0.000 0.221 43 E C 1.803 178.216 176.600 -0.311 0.000 1.062 43 E CA 2.156 58.491 56.400 -0.109 0.000 0.894 43 E CB -0.790 28.914 29.700 0.007 0.000 0.785 43 E HN 0.752 nan 8.360 nan 0.000 0.472 44 Y N 1.758 121.796 120.300 -0.436 0.000 2.070 44 Y HA -0.211 4.339 4.550 0.000 0.000 0.280 44 Y C 2.395 178.163 175.900 -0.220 0.000 1.148 44 Y CA 2.115 59.907 58.100 -0.512 0.000 1.125 44 Y CB -0.577 37.827 38.460 -0.092 0.000 0.975 44 Y HN -0.047 nan 8.280 nan 0.000 0.492 45 K N 0.154 120.319 120.400 -0.391 0.000 2.059 45 K HA -0.257 4.063 4.320 0.000 0.000 0.212 45 K C 2.202 178.631 176.600 -0.285 0.000 1.050 45 K CA 1.682 57.712 56.287 -0.429 0.000 0.927 45 K CB -0.501 31.848 32.500 -0.252 0.000 0.714 45 K HN 0.449 nan 8.250 nan 0.000 0.447 46 A N 0.385 123.089 122.820 -0.194 0.000 1.873 46 A HA -0.193 4.128 4.320 0.000 0.000 0.215 46 A C 1.924 179.437 177.584 -0.119 0.000 1.186 46 A CA 1.493 53.450 52.037 -0.133 0.000 0.616 46 A CB -1.028 17.914 19.000 -0.096 0.000 0.823 46 A HN 0.712 nan 8.150 nan 0.000 0.442 47 W N 0.462 121.562 121.300 -0.333 0.000 2.353 47 W HA -0.162 4.498 4.660 0.000 0.000 0.319 47 W C 1.726 178.156 176.519 -0.149 0.000 1.207 47 W CA 1.885 59.064 57.345 -0.277 0.000 1.291 47 W CB -0.579 28.575 29.460 -0.510 0.000 1.159 47 W HN 0.270 nan 8.180 nan 0.000 0.478 48 L N 0.923 121.857 121.223 -0.482 0.000 2.012 48 L HA -0.194 4.146 4.340 0.000 0.000 0.210 48 L C 2.433 178.992 176.870 -0.518 0.000 1.073 48 L CA 2.046 56.433 54.840 -0.756 0.000 0.748 48 L CB -1.135 40.738 42.059 -0.310 0.000 0.891 48 L HN 0.169 nan 8.230 nan 0.000 0.431 49 L N -1.026 119.999 121.223 -0.331 0.000 2.093 49 L HA -0.111 4.230 4.340 0.000 0.000 0.208 49 L C 2.485 179.274 176.870 -0.135 0.000 1.085 49 L CA 1.224 55.970 54.840 -0.157 0.000 0.755 49 L CB -1.504 40.503 42.059 -0.087 0.000 0.904 49 L HN 0.493 nan 8.230 nan 0.000 0.435 50 G N 0.462 109.136 108.800 -0.211 0.000 2.453 50 G HA2 -0.301 3.659 3.960 0.000 0.000 0.215 50 G HA3 -0.301 3.659 3.960 0.000 0.000 0.215 50 G C 1.570 176.353 174.900 -0.195 0.000 1.201 50 G CA 0.801 45.797 45.100 -0.172 0.000 0.784 50 G HN 0.204 nan 8.290 nan 0.000 0.545 51 L N 0.641 121.646 121.223 -0.363 0.000 1.956 51 L HA -0.043 4.297 4.340 0.000 0.000 0.216 51 L C 2.892 179.719 176.870 -0.071 0.000 1.073 51 L CA 1.599 56.280 54.840 -0.265 0.000 0.762 51 L CB -0.592 41.142 42.059 -0.542 0.000 0.889 51 L HN 0.239 nan 8.230 nan 0.000 0.433 52 L N -0.914 120.229 121.223 -0.132 0.000 2.021 52 L HA -0.309 4.031 4.340 0.000 0.000 0.215 52 L C 2.793 179.758 176.870 0.158 0.000 1.074 52 L CA 1.858 56.707 54.840 0.015 0.000 0.760 52 L CB -0.611 41.390 42.059 -0.098 0.000 0.889 52 L HN 0.312 nan 8.230 nan 0.000 0.433 53 R N -0.587 119.988 120.500 0.125 0.000 2.093 53 R HA -0.120 4.220 4.340 0.000 0.000 0.224 53 R C 2.630 178.939 176.300 0.014 0.000 1.101 53 R CA 1.301 57.452 56.100 0.084 0.000 0.979 53 R CB -0.422 29.902 30.300 0.040 0.000 0.877 53 R HN 0.466 nan 8.270 nan 0.000 0.441 54 Q N 0.318 120.093 119.800 -0.042 0.000 2.291 54 Q HA -0.150 4.190 4.340 0.000 0.000 0.205 54 Q C 1.056 176.946 176.000 -0.184 0.000 0.970 54 Q CA 1.825 57.552 55.803 -0.127 0.000 0.876 54 Q CB -0.684 27.941 28.738 -0.188 0.000 0.935 54 Q HN 0.633 nan 8.270 nan 0.000 0.455 55 H N -1.674 117.396 119.070 -0.000 0.000 2.520 55 H HA 0.434 4.990 4.556 0.000 0.000 0.284 55 H C 1.416 176.765 175.328 0.036 0.000 1.037 55 H CA 0.229 56.286 56.048 0.014 0.000 1.168 55 H CB 0.737 30.506 29.762 0.011 0.000 1.497 55 H HN 0.633 nan 8.280 nan 0.000 0.547 56 G N 0.792 109.667 108.800 0.125 0.000 2.258 56 G HA2 -0.348 3.612 3.960 0.000 0.000 0.274 56 G HA3 -0.348 3.612 3.960 0.000 0.000 0.274 56 G C 0.184 175.174 174.900 0.150 0.000 1.021 56 G CA 0.339 45.501 45.100 0.103 0.000 0.798 56 G HN 0.441 nan 8.290 nan 0.000 0.507 57 C N -1.379 118.046 119.300 0.209 0.000 2.652 57 C HA 0.606 5.066 4.460 0.000 0.000 0.412 57 C C 1.395 176.613 174.990 0.381 0.000 1.294 57 C CA 0.622 59.794 59.018 0.257 0.000 2.127 57 C CB 1.023 28.892 27.740 0.215 0.000 2.691 57 C HN 0.659 nan 8.230 nan 0.000 0.615 58 H N -0.268 118.946 119.070 0.239 0.000 2.276 58 H HA 0.266 4.822 4.556 0.000 0.000 0.199 58 H C 0.639 176.143 175.328 0.293 0.000 0.867 58 H CA 0.018 56.211 56.048 0.241 0.000 0.948 58 H CB 0.260 30.068 29.762 0.077 0.000 1.251 58 H HN 0.532 nan 8.280 nan 0.000 0.388 59 R N 1.730 122.375 120.500 0.243 0.000 2.210 59 R HA 0.387 4.727 4.340 0.000 0.000 0.338 59 R C -1.152 175.351 176.300 0.339 0.000 1.062 59 R CA -0.280 55.971 56.100 0.253 0.000 0.902 59 R CB 1.004 31.458 30.300 0.257 0.000 1.050 59 R HN 0.042 nan 8.270 nan 0.000 0.461 60 V N 5.019 125.068 119.914 0.224 0.000 2.628 60 V HA 0.382 4.502 4.120 0.000 0.000 0.306 60 V C -0.721 175.251 176.094 -0.203 0.000 1.045 60 V CA -0.981 61.339 62.300 0.033 0.000 0.905 60 V CB 2.030 33.791 31.823 -0.104 0.000 0.997 60 V HN 0.482 nan 8.190 nan 0.000 0.436 61 L N 3.544 124.497 121.223 -0.451 0.000 2.319 61 L HA 0.631 4.971 4.340 0.000 0.000 0.281 61 L C -0.726 176.007 176.870 -0.228 0.000 1.005 61 L CA 0.003 54.473 54.840 -0.617 0.000 0.828 61 L CB 1.488 42.836 42.059 -1.185 0.000 1.227 61 L HN 0.699 nan 8.230 nan 0.000 0.415 62 D N 3.591 123.931 120.400 -0.100 0.000 2.373 62 D HA 0.196 4.836 4.640 0.000 0.000 0.227 62 D C 0.702 177.045 176.300 0.071 0.000 1.091 62 D CA -0.202 53.809 54.000 0.018 0.000 0.840 62 D CB 1.614 42.454 40.800 0.066 0.000 1.060 62 D HN 0.403 nan 8.370 nan 0.000 0.502 63 V N 1.847 121.844 119.914 0.138 0.000 3.647 63 V HA 0.524 4.644 4.120 0.000 0.000 0.279 63 V C 0.790 177.092 176.094 0.347 0.000 1.314 63 V CA 0.505 62.952 62.300 0.245 0.000 1.125 63 V CB -0.041 31.998 31.823 0.361 0.000 0.907 63 V HN 0.510 nan 8.190 nan 0.000 0.434 64 A N -0.927 122.069 122.820 0.294 0.000 2.992 64 A HA 0.387 4.707 4.320 0.000 0.000 0.263 64 A C 1.285 178.984 177.584 0.191 0.000 0.928 64 A CA 0.403 52.607 52.037 0.279 0.000 1.061 64 A CB -0.380 18.884 19.000 0.440 0.000 1.173 64 A HN 0.491 nan 8.150 nan 0.000 0.482 65 C N 0.018 119.411 119.300 0.155 0.000 2.294 65 C HA -0.033 4.427 4.460 0.000 0.000 0.265 65 C C 2.415 177.498 174.990 0.156 0.000 1.115 65 C CA 2.606 61.719 59.018 0.159 0.000 1.809 65 C CB -1.199 26.627 27.740 0.142 0.000 2.010 65 C HN 2.248 nan 8.230 nan 0.000 0.425 66 G N -0.889 107.995 108.800 0.140 0.000 2.583 66 G HA2 -0.393 3.567 3.960 0.000 0.000 0.292 66 G HA3 -0.393 3.567 3.960 0.000 0.000 0.292 66 G C 0.905 175.889 174.900 0.140 0.000 1.203 66 G CA 1.738 46.920 45.100 0.137 0.000 0.987 66 G HN 1.688 nan 8.290 nan 0.000 0.554 67 T N -0.863 113.750 114.554 0.099 0.000 3.215 67 T HA 0.428 4.779 4.350 0.000 0.000 0.254 67 T C 2.304 177.115 174.700 0.184 0.000 1.149 67 T CA 1.493 63.667 62.100 0.123 0.000 1.042 67 T CB -0.335 68.518 68.868 -0.025 0.000 0.966 67 T HN 2.751 nan 8.240 nan 0.000 0.534 68 G N 0.972 109.895 108.800 0.205 0.000 2.179 68 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 68 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 68 G C 0.905 175.918 174.900 0.189 0.000 1.010 68 G CA 0.494 45.777 45.100 0.305 0.000 0.736 68 G HN 1.137 nan 8.290 nan 0.000 0.513 69 V N -2.338 117.624 119.914 0.080 0.000 2.490 69 V HA -0.101 4.019 4.120 0.000 0.000 0.250 69 V C 2.226 178.415 176.094 0.159 0.000 1.061 69 V CA 2.297 64.629 62.300 0.052 0.000 1.064 69 V CB -0.346 31.372 31.823 -0.175 0.000 0.670 69 V HN 0.329 nan 8.190 nan 0.000 0.461 70 D N 0.508 121.022 120.400 0.190 0.000 2.162 70 D HA -0.046 4.594 4.640 0.000 0.000 0.203 70 D C 2.452 178.759 176.300 0.011 0.000 0.967 70 D CA 1.529 55.639 54.000 0.184 0.000 0.840 70 D CB -0.037 40.901 40.800 0.229 0.000 0.972 70 D HN 0.474 nan 8.370 nan 0.000 0.482 71 S N 0.826 116.522 115.700 -0.006 0.000 2.353 71 S HA -0.116 4.354 4.470 0.000 0.000 0.222 71 S C 2.218 176.543 174.600 -0.458 0.000 1.035 71 S CA 0.596 58.689 58.200 -0.178 0.000 1.025 71 S CB -0.228 62.988 63.200 0.027 0.000 0.902 71 S HN 0.211 nan 8.310 nan 0.000 0.440 72 I N 1.431 121.758 120.570 -0.405 0.000 2.194 72 I HA -0.278 3.892 4.170 0.000 0.000 0.246 72 I C 2.534 178.520 176.117 -0.218 0.000 1.093 72 I CA 1.326 62.398 61.300 -0.381 0.000 1.355 72 I CB -0.321 37.654 38.000 -0.040 0.000 1.046 72 I HN 0.343 nan 8.210 nan 0.000 0.413 73 M N 0.346 119.877 119.600 -0.114 0.000 2.108 73 M HA -0.234 4.247 4.480 0.000 0.000 0.261 73 M C 2.321 178.545 176.300 -0.126 0.000 1.066 73 M CA 1.996 57.245 55.300 -0.084 0.000 1.107 73 M CB -0.076 32.480 32.600 -0.074 0.000 1.356 73 M HN 0.240 nan 8.290 nan 0.000 0.406 74 L N -0.884 120.222 121.223 -0.196 0.000 2.023 74 L HA -0.183 4.157 4.340 0.000 0.000 0.205 74 L C 2.414 179.228 176.870 -0.095 0.000 1.073 74 L CA 0.835 55.579 54.840 -0.159 0.000 0.745 74 L CB -0.932 40.927 42.059 -0.333 0.000 0.900 74 L HN 0.114 nan 8.230 nan 0.000 0.435 75 V N 0.237 119.931 119.914 -0.367 0.000 2.250 75 V HA -0.394 3.726 4.120 0.000 0.000 0.253 75 V C 2.447 178.322 176.094 -0.364 0.000 1.065 75 V CA 2.271 64.254 62.300 -0.527 0.000 1.039 75 V CB -0.628 30.496 31.823 -1.164 0.000 0.647 75 V HN 0.472 nan 8.190 nan 0.000 0.446 76 E N -0.498 119.537 120.200 -0.275 0.000 2.070 76 E HA -0.226 4.124 4.350 0.000 0.000 0.197 76 E C 2.085 178.666 176.600 -0.032 0.000 1.004 76 E CA 1.269 57.631 56.400 -0.062 0.000 0.805 76 E CB -0.147 29.573 29.700 0.033 0.000 0.744 76 E HN 0.537 nan 8.360 nan 0.000 0.451 77 E N -0.689 119.510 120.200 -0.001 0.000 2.516 77 E HA -0.032 4.318 4.350 0.000 0.000 0.199 77 E C 1.017 177.575 176.600 -0.069 0.000 1.069 77 E CA 0.707 57.123 56.400 0.026 0.000 0.876 77 E CB 0.394 30.187 29.700 0.156 0.000 0.843 77 E HN 0.446 nan 8.360 nan 0.000 0.530 78 G N 0.688 109.443 108.800 -0.076 0.000 2.157 78 G HA2 -0.283 3.678 3.960 0.000 0.000 0.248 78 G HA3 -0.283 3.678 3.960 0.000 0.000 0.248 78 G C 0.161 174.946 174.900 -0.191 0.000 0.979 78 G CA -0.062 44.962 45.100 -0.127 0.000 0.650 78 G HN 0.213 nan 8.290 nan 0.000 0.529 79 F N 1.429 121.280 119.950 -0.166 0.000 2.485 79 F HA 0.502 5.029 4.527 0.000 0.000 0.327 79 F C 1.324 176.914 175.800 -0.350 0.000 1.203 79 F CA 0.591 58.410 58.000 -0.303 0.000 1.295 79 F CB 1.052 39.910 39.000 -0.236 0.000 1.191 79 F HN 0.204 nan 8.300 nan 0.000 0.588 80 S N 2.164 117.687 115.700 -0.295 0.000 2.448 80 S HA 0.581 5.051 4.470 0.000 0.000 0.320 80 S C -1.102 173.504 174.600 0.010 0.000 1.071 80 S CA -0.666 57.464 58.200 -0.118 0.000 1.113 80 S CB 0.931 64.080 63.200 -0.085 0.000 0.972 80 S HN 0.712 nan 8.310 nan 0.000 0.465 81 V N 6.044 125.992 119.914 0.057 0.000 2.588 81 V HA 0.656 4.776 4.120 0.000 0.000 0.304 81 V C -0.768 175.470 176.094 0.239 0.000 1.042 81 V CA -0.957 61.396 62.300 0.088 0.000 0.877 81 V CB 1.697 33.494 31.823 -0.043 0.000 0.996 81 V HN 1.051 nan 8.190 nan 0.000 0.425 82 M N 5.682 125.384 119.600 0.170 0.000 2.238 82 M HA 0.625 5.105 4.480 0.000 0.000 0.350 82 M C -0.704 175.656 176.300 0.100 0.000 1.138 82 M CA -0.060 55.337 55.300 0.161 0.000 1.040 82 M CB 1.619 34.313 32.600 0.155 0.000 1.639 82 M HN 0.842 nan 8.290 nan 0.000 0.451 83 S N 4.528 120.329 115.700 0.168 0.000 2.502 83 S HA 0.743 5.213 4.470 0.000 0.000 0.304 83 S C -0.690 173.951 174.600 0.069 0.000 1.097 83 S CA -0.890 57.404 58.200 0.157 0.000 1.045 83 S CB 1.703 65.110 63.200 0.345 0.000 1.019 83 S HN 0.655 nan 8.310 nan 0.000 0.481 84 V N -0.685 119.263 119.914 0.057 0.000 3.001 84 V HA 0.865 4.985 4.120 0.000 0.000 0.314 84 V C -1.141 174.967 176.094 0.023 0.000 1.099 84 V CA -0.630 61.687 62.300 0.028 0.000 0.989 84 V CB 2.171 34.010 31.823 0.027 0.000 1.040 84 V HN 0.848 nan 8.190 nan 0.000 0.434 85 D N 0.826 121.215 120.400 -0.018 0.000 2.615 85 D HA 0.691 5.331 4.640 0.000 0.000 0.267 85 D C 0.198 176.437 176.300 -0.102 0.000 1.236 85 D CA 0.095 54.056 54.000 -0.065 0.000 0.839 85 D CB 2.654 43.448 40.800 -0.009 0.000 1.380 85 D HN 0.850 nan 8.370 nan 0.000 0.433 86 A N 0.433 123.155 122.820 -0.163 0.000 2.267 86 A HA 0.162 4.482 4.320 0.000 0.000 0.213 86 A C 0.751 178.287 177.584 -0.080 0.000 1.192 86 A CA 0.279 52.235 52.037 -0.135 0.000 0.851 86 A CB 0.167 19.047 19.000 -0.201 0.000 0.881 86 A HN 0.202 nan 8.150 nan 0.000 0.494 87 S N 0.321 115.991 115.700 -0.050 0.000 2.410 87 S HA 0.274 4.744 4.470 0.000 0.000 0.304 87 S C 0.099 174.713 174.600 0.024 0.000 1.095 87 S CA -0.591 57.606 58.200 -0.005 0.000 1.089 87 S CB 0.397 63.620 63.200 0.037 0.000 0.968 87 S HN 0.301 nan 8.310 nan 0.000 0.480 88 D N 4.223 124.629 120.400 0.010 0.000 2.144 88 D HA -0.060 4.580 4.640 0.000 0.000 0.200 88 D C 1.603 177.932 176.300 0.048 0.000 0.978 88 D CA 1.176 55.182 54.000 0.011 0.000 0.833 88 D CB 0.041 40.836 40.800 -0.009 0.000 0.961 88 D HN 0.618 nan 8.370 nan 0.000 0.470 89 K N -0.469 119.984 120.400 0.089 0.000 2.211 89 K HA -0.025 4.295 4.320 0.000 0.000 0.204 89 K C 1.969 178.763 176.600 0.324 0.000 1.047 89 K CA 0.899 57.297 56.287 0.185 0.000 0.935 89 K CB 0.152 32.768 32.500 0.192 0.000 0.728 89 K HN 0.146 nan 8.250 nan 0.000 0.452 90 M N -0.854 118.912 119.600 0.277 0.000 2.691 90 M HA 0.025 4.505 4.480 0.000 0.000 0.261 90 M C 1.825 178.268 176.300 0.238 0.000 1.227 90 M CA 0.562 56.052 55.300 0.316 0.000 1.197 90 M CB -0.034 32.716 32.600 0.250 0.000 1.294 90 M HN 0.028 nan 8.290 nan 0.000 0.508 91 L N 0.960 122.260 121.223 0.128 0.000 2.081 91 L HA -0.278 4.062 4.340 0.000 0.000 0.212 91 L C 2.539 179.426 176.870 0.029 0.000 1.080 91 L CA 1.456 56.334 54.840 0.062 0.000 0.754 91 L CB -0.761 41.301 42.059 0.005 0.000 0.893 91 L HN 0.358 nan 8.230 nan 0.000 0.433 92 K N -0.135 120.258 120.400 -0.011 0.000 2.081 92 K HA -0.306 4.014 4.320 0.000 0.000 0.222 92 K C 2.027 178.526 176.600 -0.168 0.000 1.055 92 K CA 2.550 58.742 56.287 -0.158 0.000 0.954 92 K CB -0.427 31.890 32.500 -0.305 0.000 0.732 92 K HN 0.235 nan 8.250 nan 0.000 0.458 93 Y N -0.458 119.857 120.300 0.026 0.000 2.457 93 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 93 Y C 2.227 178.174 175.900 0.078 0.000 1.125 93 Y CA 0.742 58.863 58.100 0.035 0.000 1.254 93 Y CB -0.131 38.334 38.460 0.007 0.000 1.012 93 Y HN 0.255 nan 8.280 nan 0.000 0.555 94 A N 0.149 123.099 122.820 0.215 0.000 1.872 94 A HA -0.093 4.227 4.320 0.000 0.000 0.214 94 A C 2.124 179.743 177.584 0.059 0.000 1.187 94 A CA 1.185 53.353 52.037 0.217 0.000 0.614 94 A CB -1.021 18.079 19.000 0.166 0.000 0.826 94 A HN 0.416 nan 8.150 nan 0.000 0.442 95 L N -0.256 120.939 121.223 -0.047 0.000 2.043 95 L HA -0.242 4.098 4.340 0.000 0.000 0.212 95 L C 2.632 179.533 176.870 0.052 0.000 1.075 95 L CA 2.044 56.841 54.840 -0.072 0.000 0.752 95 L CB -0.403 41.599 42.059 -0.095 0.000 0.891 95 L HN 0.419 nan 8.230 nan 0.000 0.432 96 K N -0.100 120.335 120.400 0.058 0.000 2.097 96 K HA -0.234 4.086 4.320 0.000 0.000 0.205 96 K C 2.092 178.805 176.600 0.188 0.000 1.050 96 K CA 1.477 57.824 56.287 0.100 0.000 0.938 96 K CB 0.147 32.657 32.500 0.018 0.000 0.718 96 K HN 0.126 nan 8.250 nan 0.000 0.442 97 E N 1.017 121.343 120.200 0.209 0.000 2.072 97 E HA -0.134 4.217 4.350 0.000 0.000 0.190 97 E C 1.986 178.734 176.600 0.246 0.000 0.982 97 E CA 1.137 57.670 56.400 0.223 0.000 0.803 97 E CB -0.071 29.807 29.700 0.298 0.000 0.755 97 E HN 0.187 nan 8.360 nan 0.000 0.453 98 R N -0.273 120.460 120.500 0.388 0.000 2.083 98 R HA -0.170 4.170 4.340 0.000 0.000 0.237 98 R C 2.362 178.815 176.300 0.255 0.000 1.137 98 R CA 1.807 58.174 56.100 0.445 0.000 0.951 98 R CB -0.805 29.656 30.300 0.268 0.000 0.851 98 R HN 0.469 nan 8.270 nan 0.000 0.434 99 W N 1.753 123.089 121.300 0.060 0.000 2.338 99 W HA -0.224 4.436 4.660 0.000 0.000 0.304 99 W C 1.210 177.732 176.519 0.006 0.000 1.212 99 W CA 1.408 58.768 57.345 0.024 0.000 1.264 99 W CB -0.465 28.994 29.460 -0.002 0.000 1.142 99 W HN 0.201 nan 8.180 nan 0.000 0.512 100 N N 0.645 119.361 118.700 0.025 0.000 2.205 100 N HA -0.153 4.587 4.740 0.000 0.000 0.186 100 N C 1.343 176.724 175.510 -0.215 0.000 1.015 100 N CA 1.361 54.352 53.050 -0.100 0.000 0.862 100 N CB -0.456 38.036 38.487 0.009 0.000 0.986 100 N HN 0.311 nan 8.380 nan 0.000 0.429 101 R N 0.795 121.155 120.500 -0.233 0.000 2.515 101 R HA 0.174 4.515 4.340 0.000 0.000 0.294 101 R C 1.544 177.710 176.300 -0.223 0.000 1.021 101 R CA -0.199 55.691 56.100 -0.350 0.000 1.081 101 R CB 0.337 30.160 30.300 -0.795 0.000 1.263 101 R HN 0.223 nan 8.270 nan 0.000 0.557 102 R N 1.391 121.757 120.500 -0.223 0.000 2.241 102 R HA -0.107 4.233 4.340 0.000 0.000 0.224 102 R C 0.687 176.930 176.300 -0.096 0.000 1.101 102 R CA 1.434 57.441 56.100 -0.155 0.000 0.995 102 R CB 0.099 30.160 30.300 -0.398 0.000 0.870 102 R HN 0.023 nan 8.270 nan 0.000 0.463 103 K N 0.594 120.920 120.400 -0.123 0.000 2.387 103 K HA 0.105 4.425 4.320 0.000 0.000 0.198 103 K C -0.579 176.011 176.600 -0.016 0.000 1.022 103 K CA 0.012 56.255 56.287 -0.074 0.000 1.128 103 K CB 0.670 33.108 32.500 -0.104 0.000 0.853 103 K HN 0.310 nan 8.250 nan 0.000 0.523 104 E N 0.831 121.043 120.200 0.020 0.000 2.146 104 E HA 0.068 4.418 4.350 0.000 0.000 0.282 104 E C -2.144 174.562 176.600 0.177 0.000 0.989 104 E CA -2.104 54.358 56.400 0.104 0.000 0.799 104 E CB 1.338 31.127 29.700 0.148 0.000 1.088 104 E HN -0.100 nan 8.360 nan 0.000 0.397 105 P HA -0.148 nan 4.420 nan 0.000 0.217 105 P C 1.564 178.937 177.300 0.121 0.000 1.154 105 P CA 0.741 63.905 63.100 0.107 0.000 0.841 105 P CB 0.247 31.988 31.700 0.068 0.000 0.788 106 S N -1.507 114.254 115.700 0.102 0.000 2.399 106 S HA -0.237 4.233 4.470 0.000 0.000 0.235 106 S C 1.643 176.240 174.600 -0.006 0.000 1.063 106 S CA 1.521 59.736 58.200 0.024 0.000 1.070 106 S CB -0.993 62.177 63.200 -0.050 0.000 0.904 106 S HN -0.003 nan 8.310 nan 0.000 0.456 107 F N 0.853 120.867 119.950 0.107 0.000 2.335 107 F HA 0.111 4.638 4.527 0.000 0.000 0.296 107 F C 2.179 178.114 175.800 0.225 0.000 1.091 107 F CA 0.900 59.023 58.000 0.204 0.000 1.399 107 F CB -0.372 38.732 39.000 0.172 0.000 1.067 107 F HN 0.195 nan 8.300 nan 0.000 0.520 108 D N 0.047 120.625 120.400 0.297 0.000 2.182 108 D HA -0.168 4.473 4.640 0.000 0.000 0.201 108 D C 1.285 177.692 176.300 0.178 0.000 0.986 108 D CA 1.158 55.277 54.000 0.198 0.000 0.847 108 D CB -0.134 40.743 40.800 0.129 0.000 0.942 108 D HN 0.048 nan 8.370 nan 0.000 0.467 109 N N -0.446 118.358 118.700 0.173 0.000 2.251 109 N HA 0.026 4.766 4.740 0.000 0.000 0.217 109 N C -0.733 174.902 175.510 0.210 0.000 1.124 109 N CA -0.212 52.928 53.050 0.150 0.000 0.843 109 N CB 0.016 38.567 38.487 0.107 0.000 1.024 109 N HN 0.265 nan 8.380 nan 0.000 0.501 110 W N 2.183 123.490 121.300 0.012 0.000 2.322 110 W HA 0.348 5.008 4.660 0.000 0.000 0.307 110 W C -0.704 175.844 176.519 0.047 0.000 1.220 110 W CA -0.889 56.452 57.345 -0.006 0.000 1.210 110 W CB 0.453 29.887 29.460 -0.043 0.000 1.223 110 W HN -0.338 nan 8.180 nan 0.000 0.511 111 V N 9.243 129.256 119.914 0.166 0.000 2.370 111 V HA 0.359 4.479 4.120 0.000 0.000 0.279 111 V C 0.069 176.043 176.094 -0.199 0.000 1.029 111 V CA -0.743 61.538 62.300 -0.031 0.000 0.870 111 V CB 0.787 32.656 31.823 0.077 0.000 0.984 111 V HN 0.340 nan 8.190 nan 0.000 0.451 112 I N 4.528 124.912 120.570 -0.310 0.000 2.418 112 I HA 0.667 4.837 4.170 0.000 0.000 0.287 112 I C -0.280 175.749 176.117 -0.147 0.000 1.008 112 I CA -0.215 60.900 61.300 -0.308 0.000 1.104 112 I CB 2.004 39.686 38.000 -0.531 0.000 1.264 112 I HN 0.577 nan 8.210 nan 0.000 0.438 113 E N 3.761 123.914 120.200 -0.079 0.000 2.449 113 E HA 0.425 4.775 4.350 0.000 0.000 0.278 113 E C -1.471 175.113 176.600 -0.027 0.000 0.992 113 E CA -0.735 55.641 56.400 -0.040 0.000 0.807 113 E CB 1.874 31.570 29.700 -0.007 0.000 1.350 113 E HN 0.419 nan 8.360 nan 0.000 0.462 114 E N 0.344 120.532 120.200 -0.021 0.000 2.249 114 E HA 0.703 5.053 4.350 0.000 0.000 0.280 114 E C -1.170 175.421 176.600 -0.015 0.000 1.016 114 E CA -0.724 55.662 56.400 -0.024 0.000 0.830 114 E CB 1.600 31.284 29.700 -0.027 0.000 1.081 114 E HN 0.405 nan 8.360 nan 0.000 0.395 115 A N 3.645 126.445 122.820 -0.032 0.000 2.566 115 A HA 0.390 4.710 4.320 0.000 0.000 0.297 115 A C -1.352 176.184 177.584 -0.080 0.000 1.059 115 A CA -0.836 51.187 52.037 -0.022 0.000 0.691 115 A CB 1.611 20.623 19.000 0.020 0.000 1.282 115 A HN 0.546 nan 8.150 nan 0.000 0.401 116 N N 1.307 119.982 118.700 -0.042 0.000 2.372 116 N HA 0.235 4.975 4.740 0.000 0.000 0.291 116 N C 0.394 175.945 175.510 0.068 0.000 1.024 116 N CA -0.510 52.498 53.050 -0.069 0.000 0.873 116 N CB 0.872 39.345 38.487 -0.023 0.000 1.206 116 N HN 0.727 nan 8.380 nan 0.000 0.486 117 W N 2.681 124.023 121.300 0.069 0.000 2.342 117 W HA -0.094 4.566 4.660 0.000 0.000 0.297 117 W C 1.729 178.289 176.519 0.069 0.000 1.213 117 W CA 0.518 57.915 57.345 0.086 0.000 1.251 117 W CB -0.578 28.953 29.460 0.119 0.000 1.136 117 W HN 0.564 nan 8.180 nan 0.000 0.526 118 L N 0.013 121.404 121.223 0.281 0.000 2.456 118 L HA -0.089 4.251 4.340 0.000 0.000 0.224 118 L C 1.758 178.700 176.870 0.120 0.000 1.148 118 L CA 1.686 56.629 54.840 0.172 0.000 0.825 118 L CB -0.921 41.213 42.059 0.125 0.000 0.937 118 L HN -0.010 nan 8.230 nan 0.000 0.450 119 T N -5.215 109.408 114.554 0.115 0.000 3.231 119 T HA 0.140 4.490 4.350 0.000 0.000 0.292 119 T C 1.229 175.984 174.700 0.092 0.000 1.001 119 T CA -0.358 61.791 62.100 0.082 0.000 0.920 119 T CB 0.194 69.096 68.868 0.055 0.000 1.140 119 T HN -0.035 nan 8.240 nan 0.000 0.525 120 L N 3.403 124.705 121.223 0.132 0.000 2.081 120 L HA -0.117 4.223 4.340 0.000 0.000 0.212 120 L C 2.152 179.087 176.870 0.108 0.000 1.080 120 L CA 2.348 57.272 54.840 0.141 0.000 0.754 120 L CB -0.543 41.637 42.059 0.201 0.000 0.893 120 L HN 0.515 nan 8.230 nan 0.000 0.433 121 D N -1.162 119.290 120.400 0.088 0.000 2.263 121 D HA -0.162 4.478 4.640 0.000 0.000 0.208 121 D C 1.841 178.179 176.300 0.063 0.000 0.971 121 D CA 1.628 55.670 54.000 0.070 0.000 0.867 121 D CB -0.147 40.683 40.800 0.050 0.000 0.929 121 D HN 0.442 nan 8.370 nan 0.000 0.492 122 K N 0.502 120.938 120.400 0.060 0.000 2.365 122 K HA 0.078 4.398 4.320 0.000 0.000 0.195 122 K C 1.701 178.334 176.600 0.055 0.000 1.079 122 K CA 0.599 56.916 56.287 0.050 0.000 0.979 122 K CB -0.320 32.203 32.500 0.039 0.000 0.929 122 K HN -0.046 nan 8.250 nan 0.000 0.523 123 D N -0.065 120.373 120.400 0.063 0.000 2.194 123 D HA 0.038 4.678 4.640 0.000 0.000 0.204 123 D C -0.018 176.326 176.300 0.073 0.000 0.964 123 D CA 0.862 54.897 54.000 0.058 0.000 0.846 123 D CB 0.437 41.270 40.800 0.055 0.000 0.962 123 D HN 0.203 nan 8.370 nan 0.000 0.490 124 V N 2.712 122.685 119.914 0.099 0.000 2.448 124 V HA 0.163 4.283 4.120 0.000 0.000 0.295 124 V C -0.321 175.851 176.094 0.131 0.000 1.025 124 V CA -1.087 61.293 62.300 0.134 0.000 0.859 124 V CB 1.892 33.824 31.823 0.182 0.000 0.988 124 V HN 0.049 nan 8.190 nan 0.000 0.431 125 L N 3.133 124.425 121.223 0.116 0.000 2.454 125 L HA 0.523 4.863 4.340 0.000 0.000 0.284 125 L C 1.105 178.025 176.870 0.083 0.000 1.139 125 L CA 0.453 55.342 54.840 0.081 0.000 0.911 125 L CB -0.835 41.255 42.059 0.051 0.000 1.262 125 L HN 0.731 nan 8.230 nan 0.000 0.453 126 S N 3.116 118.867 115.700 0.085 0.000 2.406 126 S HA 0.351 4.821 4.470 0.000 0.000 0.228 126 S C 1.418 175.939 174.600 -0.130 0.000 1.020 126 S CA 0.900 59.134 58.200 0.057 0.000 0.965 126 S CB -0.514 62.763 63.200 0.127 0.000 0.798 126 S HN 1.500 nan 8.310 nan 0.000 0.488 127 G N -0.152 108.611 108.800 -0.061 0.000 2.531 127 G HA2 -0.239 3.721 3.960 0.000 0.000 0.274 127 G HA3 -0.239 3.721 3.960 0.000 0.000 0.274 127 G C 0.871 175.732 174.900 -0.065 0.000 1.159 127 G CA 1.075 46.130 45.100 -0.075 0.000 0.969 127 G HN 1.097 nan 8.290 nan 0.000 0.554 128 D N 0.444 120.796 120.400 -0.080 0.000 2.263 128 D HA 0.494 5.134 4.640 0.000 0.000 0.208 128 D C 2.245 178.518 176.300 -0.045 0.000 0.971 128 D CA 2.453 56.423 54.000 -0.050 0.000 0.867 128 D CB -0.214 40.560 40.800 -0.042 0.000 0.929 128 D HN 2.554 nan 8.370 nan 0.000 0.492 129 G N -2.168 106.568 108.800 -0.107 0.000 2.355 129 G HA2 0.309 4.269 3.960 0.000 0.000 0.619 129 G HA3 0.309 4.269 3.960 0.000 0.000 0.619 129 G C -0.940 173.868 174.900 -0.153 0.000 1.337 129 G CA -0.686 44.386 45.100 -0.046 0.000 0.993 129 G HN 0.397 nan 8.290 nan 0.000 0.599 130 F N 0.154 120.142 119.950 0.064 0.000 2.432 130 F HA 0.466 4.993 4.527 0.000 0.000 0.329 130 F C 1.421 177.263 175.800 0.070 0.000 1.076 130 F CA -0.406 57.634 58.000 0.068 0.000 1.018 130 F CB 1.604 40.644 39.000 0.066 0.000 1.201 130 F HN 0.428 nan 8.300 nan 0.000 0.489 131 D N 1.094 121.656 120.400 0.270 0.000 2.178 131 D HA 0.066 4.706 4.640 0.000 0.000 0.202 131 D C 0.276 176.669 176.300 0.154 0.000 0.974 131 D CA 1.087 55.198 54.000 0.185 0.000 0.841 131 D CB 0.082 40.997 40.800 0.191 0.000 0.953 131 D HN 0.403 nan 8.370 nan 0.000 0.478 132 A N -0.509 122.408 122.820 0.163 0.000 2.574 132 A HA 0.583 4.903 4.320 0.000 0.000 0.297 132 A C -1.465 176.154 177.584 0.058 0.000 1.062 132 A CA -0.527 51.559 52.037 0.082 0.000 0.686 132 A CB 2.087 21.094 19.000 0.012 0.000 1.285 132 A HN -0.104 nan 8.150 nan 0.000 0.403 133 V N 3.239 123.180 119.914 0.045 0.000 2.488 133 V HA 0.479 4.600 4.120 0.000 0.000 0.293 133 V C -0.573 175.542 176.094 0.035 0.000 1.027 133 V CA -0.202 62.104 62.300 0.010 0.000 0.862 133 V CB 1.244 33.099 31.823 0.053 0.000 1.008 133 V HN 0.906 nan 8.190 nan 0.000 0.428 134 I N 2.353 122.935 120.570 0.019 0.000 2.648 134 I HA 0.854 5.024 4.170 0.000 0.000 0.304 134 I C -0.466 175.709 176.117 0.096 0.000 1.009 134 I CA -0.429 60.909 61.300 0.064 0.000 1.114 134 I CB 2.053 40.080 38.000 0.045 0.000 1.293 134 I HN 0.617 nan 8.210 nan 0.000 0.449 135 C N 6.961 126.335 119.300 0.124 0.000 3.354 135 C HA 0.585 5.045 4.460 0.000 0.000 0.314 135 C C -0.662 174.407 174.990 0.132 0.000 1.019 135 C CA -0.387 58.724 59.018 0.155 0.000 1.293 135 C CB -0.898 26.926 27.740 0.139 0.000 1.747 135 C HN 0.873 nan 8.230 nan 0.000 0.580 136 L N 3.070 124.339 121.223 0.076 0.000 2.341 136 L HA 0.823 5.163 4.340 0.000 0.000 0.267 136 L C 1.350 178.144 176.870 -0.127 0.000 1.022 136 L CA -0.077 54.727 54.840 -0.060 0.000 0.844 136 L CB 0.836 42.755 42.059 -0.233 0.000 1.436 136 L HN 0.712 nan 8.230 nan 0.000 0.483 137 G N 1.205 109.791 108.800 -0.356 0.000 2.295 137 G HA2 -0.344 3.616 3.960 0.000 0.000 0.287 137 G HA3 -0.344 3.616 3.960 0.000 0.000 0.287 137 G C 0.494 175.516 174.900 0.204 0.000 1.055 137 G CA 0.769 45.806 45.100 -0.106 0.000 0.922 137 G HN 0.858 nan 8.290 nan 0.000 0.503 138 N N -1.641 117.213 118.700 0.257 0.000 2.714 138 N HA -0.220 4.520 4.740 0.000 0.000 0.250 138 N C 1.421 177.012 175.510 0.135 0.000 1.117 138 N CA 1.776 54.975 53.050 0.248 0.000 0.719 138 N CB -1.206 37.428 38.487 0.244 0.000 1.081 138 N HN 0.615 nan 8.380 nan 0.000 0.557 139 S N -1.175 114.578 115.700 0.088 0.000 2.453 139 S HA 0.037 4.507 4.470 0.000 0.000 0.231 139 S C 1.233 175.897 174.600 0.107 0.000 1.005 139 S CA 0.608 58.742 58.200 -0.110 0.000 0.949 139 S CB -0.189 63.151 63.200 0.233 0.000 0.774 139 S HN 0.523 nan 8.310 nan 0.000 0.510 140 F N 2.563 122.548 119.950 0.058 0.000 2.325 140 F HA 0.077 4.604 4.527 0.000 0.000 0.299 140 F C 2.137 178.017 175.800 0.133 0.000 1.090 140 F CA 0.674 58.653 58.000 -0.035 0.000 1.392 140 F CB -0.373 38.507 39.000 -0.200 0.000 1.053 140 F HN 0.188 nan 8.300 nan 0.000 0.521 141 A N -0.814 122.178 122.820 0.287 0.000 2.178 141 A HA -0.189 4.131 4.320 0.000 0.000 0.218 141 A C 1.729 179.548 177.584 0.393 0.000 1.157 141 A CA 1.542 53.826 52.037 0.412 0.000 0.689 141 A CB -1.382 17.969 19.000 0.585 0.000 0.787 141 A HN 0.687 nan 8.150 nan 0.000 0.465 142 H N -1.968 117.292 119.070 0.318 0.000 2.457 142 H HA 0.033 4.589 4.556 0.000 0.000 0.294 142 H C 0.338 175.737 175.328 0.118 0.000 1.064 142 H CA 0.143 56.301 56.048 0.182 0.000 1.330 142 H CB 0.055 29.944 29.762 0.211 0.000 1.395 142 H HN 0.401 nan 8.280 nan 0.000 0.541 143 L N 4.033 125.375 121.223 0.199 0.000 2.342 143 L HA 0.176 4.516 4.340 0.000 0.000 0.285 143 L C -2.254 174.705 176.870 0.148 0.000 1.095 143 L CA -2.078 52.834 54.840 0.121 0.000 0.843 143 L CB 0.409 42.460 42.059 -0.014 0.000 1.201 143 L HN -0.100 nan 8.230 nan 0.000 0.445 144 P HA 0.110 nan 4.420 nan 0.000 0.276 144 P C -1.060 176.285 177.300 0.075 0.000 1.261 144 P CA -0.404 62.779 63.100 0.138 0.000 0.800 144 P CB 0.704 32.435 31.700 0.053 0.000 1.066 145 D N 0.326 120.735 120.400 0.015 0.000 2.639 145 D HA 0.106 4.746 4.640 0.000 0.000 0.233 145 D C 0.775 177.089 176.300 0.023 0.000 1.161 145 D CA -0.338 53.569 54.000 -0.155 0.000 1.003 145 D CB -1.130 39.654 40.800 -0.025 0.000 1.034 145 D HN 0.099 nan 8.370 nan 0.000 0.514 146 C N 1.516 120.811 119.300 -0.008 0.000 2.440 146 C HA -0.024 4.436 4.460 0.000 0.000 0.278 146 C C 2.250 177.258 174.990 0.029 0.000 1.295 146 C CA 0.404 59.443 59.018 0.035 0.000 1.738 146 C CB -0.223 27.529 27.740 0.020 0.000 1.987 146 C HN 0.452 nan 8.230 nan 0.000 0.492 147 K N -0.436 119.960 120.400 -0.007 0.000 2.305 147 K HA 0.162 4.482 4.320 0.000 0.000 0.199 147 K C 1.651 178.245 176.600 -0.009 0.000 1.047 147 K CA 1.079 57.359 56.287 -0.012 0.000 0.976 147 K CB -0.271 32.212 32.500 -0.028 0.000 0.765 147 K HN 0.590 nan 8.250 nan 0.000 0.474 148 G N 1.353 110.154 108.800 0.002 0.000 2.784 148 G HA2 -0.265 3.695 3.960 0.000 0.000 0.204 148 G HA3 -0.265 3.695 3.960 0.000 0.000 0.204 148 G C -0.374 174.525 174.900 -0.001 0.000 1.300 148 G CA 0.059 45.162 45.100 0.006 0.000 0.863 148 G HN 0.434 nan 8.290 nan 0.000 0.541 149 D N 1.543 121.930 120.400 -0.023 0.000 2.362 149 D HA 0.400 5.040 4.640 0.000 0.000 0.242 149 D C 0.745 176.996 176.300 -0.082 0.000 1.132 149 D CA -0.117 53.865 54.000 -0.030 0.000 0.907 149 D CB 0.385 41.169 40.800 -0.026 0.000 1.195 149 D HN 0.480 nan 8.370 nan 0.000 0.429 150 Q N 0.085 119.833 119.800 -0.087 0.000 2.259 150 Q HA 0.002 4.342 4.340 0.000 0.000 0.228 150 Q C 1.330 177.224 176.000 -0.177 0.000 0.909 150 Q CA -0.133 55.534 55.803 -0.227 0.000 0.948 150 Q CB -0.085 28.594 28.738 -0.099 0.000 1.041 150 Q HN 0.625 nan 8.270 nan 0.000 0.445 151 S N -0.054 115.577 115.700 -0.115 0.000 2.402 151 S HA -0.254 4.216 4.470 0.000 0.000 0.233 151 S C 1.441 176.019 174.600 -0.037 0.000 1.030 151 S CA 1.435 59.601 58.200 -0.056 0.000 1.003 151 S CB 0.037 63.214 63.200 -0.039 0.000 0.813 151 S HN 0.489 nan 8.310 nan 0.000 0.477 152 E N 0.176 120.327 120.200 -0.081 0.000 2.158 152 E HA -0.047 4.303 4.350 0.000 0.000 0.191 152 E C 1.979 178.647 176.600 0.114 0.000 0.982 152 E CA 1.040 57.441 56.400 0.001 0.000 0.823 152 E CB -0.245 29.447 29.700 -0.013 0.000 0.766 152 E HN 0.784 nan 8.360 nan 0.000 0.468 153 H N 0.297 119.367 119.070 -0.001 0.000 2.293 153 H HA -0.018 4.538 4.556 0.000 0.000 0.300 153 H C 2.248 177.632 175.328 0.094 0.000 1.082 153 H CA 0.713 56.813 56.048 0.086 0.000 1.308 153 H CB 0.094 29.898 29.762 0.070 0.000 1.375 153 H HN -0.052 nan 8.280 nan 0.000 0.495 154 R N 0.370 120.958 120.500 0.147 0.000 2.127 154 R HA -0.153 4.187 4.340 0.000 0.000 0.238 154 R C 2.194 178.505 176.300 0.017 0.000 1.134 154 R CA 1.103 57.226 56.100 0.037 0.000 0.975 154 R CB -0.117 30.187 30.300 0.006 0.000 0.865 154 R HN 0.200 nan 8.270 nan 0.000 0.447 155 L N -0.259 120.993 121.223 0.049 0.000 2.127 155 L HA 0.095 4.435 4.340 0.000 0.000 0.203 155 L C 2.115 179.024 176.870 0.065 0.000 1.080 155 L CA 1.750 56.615 54.840 0.042 0.000 0.768 155 L CB -0.516 41.573 42.059 0.050 0.000 0.924 155 L HN 0.082 nan 8.230 nan 0.000 0.444 156 A N -0.048 122.849 122.820 0.129 0.000 1.883 156 A HA -0.209 4.111 4.320 0.000 0.000 0.217 156 A C 2.245 179.839 177.584 0.017 0.000 1.186 156 A CA 2.278 54.410 52.037 0.158 0.000 0.624 156 A CB -1.065 18.084 19.000 0.247 0.000 0.822 156 A HN 0.502 nan 8.150 nan 0.000 0.444 157 L N -0.391 120.813 121.223 -0.031 0.000 2.083 157 L HA -0.215 4.125 4.340 0.000 0.000 0.209 157 L C 2.553 179.280 176.870 -0.239 0.000 1.083 157 L CA 1.864 56.557 54.840 -0.245 0.000 0.752 157 L CB -0.493 41.353 42.059 -0.355 0.000 0.899 157 L HN 0.623 nan 8.230 nan 0.000 0.433 158 K N 0.993 121.299 120.400 -0.156 0.000 1.969 158 K HA -0.250 4.070 4.320 0.000 0.000 0.216 158 K C 1.719 178.237 176.600 -0.138 0.000 1.048 158 K CA 2.407 58.598 56.287 -0.160 0.000 0.948 158 K CB -0.416 32.033 32.500 -0.084 0.000 0.726 158 K HN 0.215 nan 8.250 nan 0.000 0.442 159 N N 0.281 118.952 118.700 -0.049 0.000 2.060 159 N HA -0.203 4.537 4.740 0.000 0.000 0.195 159 N C 1.917 177.427 175.510 -0.000 0.000 1.028 159 N CA 2.003 55.058 53.050 0.007 0.000 0.861 159 N CB -0.260 38.278 38.487 0.084 0.000 1.029 159 N HN 0.204 nan 8.380 nan 0.000 0.428 160 I N 0.904 121.448 120.570 -0.044 0.000 2.127 160 I HA -0.302 3.868 4.170 0.000 0.000 0.241 160 I C 2.412 178.458 176.117 -0.117 0.000 1.075 160 I CA 1.253 62.515 61.300 -0.063 0.000 1.334 160 I CB -0.366 37.542 38.000 -0.153 0.000 1.040 160 I HN 0.175 nan 8.210 nan 0.000 0.405 161 A N 0.080 122.724 122.820 -0.294 0.000 1.940 161 A HA -0.263 4.057 4.320 0.000 0.000 0.219 161 A C 2.446 179.863 177.584 -0.278 0.000 1.176 161 A CA 2.220 53.933 52.037 -0.541 0.000 0.631 161 A CB -0.986 17.269 19.000 -1.241 0.000 0.814 161 A HN 0.534 nan 8.150 nan 0.000 0.446 162 S N -1.139 114.462 115.700 -0.165 0.000 2.474 162 S HA -0.091 4.379 4.470 0.000 0.000 0.235 162 S C 1.738 176.359 174.600 0.036 0.000 0.997 162 S CA 1.391 59.558 58.200 -0.055 0.000 0.949 162 S CB -0.422 62.758 63.200 -0.032 0.000 0.766 162 S HN 0.376 nan 8.310 nan 0.000 0.517 163 M N 1.548 121.189 119.600 0.069 0.000 2.419 163 M HA 0.222 4.702 4.480 0.000 0.000 0.264 163 M C 0.326 176.771 176.300 0.242 0.000 1.082 163 M CA 0.326 55.742 55.300 0.193 0.000 1.119 163 M CB -0.832 31.881 32.600 0.187 0.000 1.398 163 M HN 0.127 nan 8.290 nan 0.000 0.453 164 V N 2.678 122.691 119.914 0.165 0.000 2.488 164 V HA 0.165 4.285 4.120 0.000 0.000 0.277 164 V C 0.935 177.127 176.094 0.163 0.000 1.046 164 V CA -0.778 61.642 62.300 0.199 0.000 0.986 164 V CB 0.772 32.748 31.823 0.254 0.000 0.989 164 V HN 0.362 nan 8.190 nan 0.000 0.475 165 R N 6.151 126.738 120.500 0.145 0.000 2.738 165 R HA 0.179 4.519 4.340 0.000 0.000 0.268 165 R C -2.545 173.815 176.300 0.099 0.000 1.062 165 R CA -1.165 54.992 56.100 0.096 0.000 1.158 165 R CB 0.407 30.749 30.300 0.070 0.000 1.046 165 R HN 0.386 nan 8.270 nan 0.000 0.493 166 P HA 0.062 nan 4.420 nan 0.000 0.265 166 P C -0.097 177.239 177.300 0.061 0.000 1.193 166 P CA 1.022 64.165 63.100 0.072 0.000 0.765 166 P CB 0.573 32.306 31.700 0.054 0.000 0.823 167 G N 1.703 110.535 108.800 0.052 0.000 2.160 167 G HA2 -0.129 3.831 3.960 0.000 0.000 0.251 167 G HA3 -0.129 3.831 3.960 0.000 0.000 0.251 167 G C 0.532 175.453 174.900 0.036 0.000 1.008 167 G CA -0.069 45.055 45.100 0.039 0.000 0.724 167 G HN 0.888 nan 8.290 nan 0.000 0.514 168 G N -1.597 107.232 108.800 0.047 0.000 2.705 168 G HA2 0.760 4.720 3.960 0.000 0.000 0.299 168 G HA3 0.760 4.720 3.960 0.000 0.000 0.299 168 G C -1.030 173.875 174.900 0.009 0.000 1.315 168 G CA -0.981 44.150 45.100 0.051 0.000 1.045 168 G HN 0.512 nan 8.290 nan 0.000 0.517 169 L N -0.301 120.930 121.223 0.014 0.000 2.346 169 L HA 0.588 4.928 4.340 0.000 0.000 0.276 169 L C -0.741 176.173 176.870 0.074 0.000 1.006 169 L CA -0.904 53.922 54.840 -0.023 0.000 0.817 169 L CB 1.677 43.678 42.059 -0.098 0.000 1.272 169 L HN 0.392 nan 8.230 nan 0.000 0.421 170 L N 4.904 126.194 121.223 0.111 0.000 2.298 170 L HA 0.648 4.988 4.340 0.000 0.000 0.284 170 L C -1.020 175.938 176.870 0.146 0.000 1.013 170 L CA -0.280 54.662 54.840 0.171 0.000 0.824 170 L CB 1.634 43.896 42.059 0.338 0.000 1.221 170 L HN 0.297 nan 8.230 nan 0.000 0.418 171 V N 7.127 127.126 119.914 0.142 0.000 2.334 171 V HA 0.516 4.636 4.120 0.000 0.000 0.281 171 V C -0.156 176.066 176.094 0.212 0.000 1.016 171 V CA -0.387 62.034 62.300 0.202 0.000 0.832 171 V CB 1.159 33.112 31.823 0.217 0.000 0.999 171 V HN 0.719 nan 8.190 nan 0.000 0.439 172 I N 4.911 125.630 120.570 0.248 0.000 2.569 172 I HA 0.604 4.774 4.170 0.000 0.000 0.290 172 I C -1.450 174.827 176.117 0.267 0.000 1.088 172 I CA -0.283 61.149 61.300 0.219 0.000 1.047 172 I CB 2.288 40.387 38.000 0.165 0.000 1.237 172 I HN 0.804 nan 8.210 nan 0.000 0.421 173 D N 4.949 125.456 120.400 0.179 0.000 2.450 173 D HA 0.580 5.220 4.640 0.000 0.000 0.238 173 D C -1.301 175.034 176.300 0.059 0.000 1.020 173 D CA -0.220 53.851 54.000 0.119 0.000 1.010 173 D CB 1.701 42.590 40.800 0.147 0.000 1.342 173 D HN 0.673 nan 8.370 nan 0.000 0.530 174 H N -2.832 116.234 119.070 -0.007 0.000 3.046 174 H HA 0.556 5.113 4.556 0.000 0.000 0.361 174 H C -0.667 174.587 175.328 -0.124 0.000 1.235 174 H CA -1.109 54.912 56.048 -0.046 0.000 1.146 174 H CB 1.071 30.715 29.762 -0.197 0.000 1.859 174 H HN 0.404 nan 8.280 nan 0.000 0.548 175 R N 0.641 120.982 120.500 -0.266 0.000 2.784 175 R HA 0.057 4.397 4.340 0.000 0.000 0.266 175 R C 0.027 176.031 176.300 -0.495 0.000 1.044 175 R CA -0.386 55.244 56.100 -0.784 0.000 1.151 175 R CB 0.289 29.933 30.300 -1.093 0.000 1.037 175 R HN 0.731 nan 8.270 nan 0.000 0.478 176 N N 2.596 120.957 118.700 -0.565 0.000 2.605 176 N HA -0.062 4.678 4.740 0.000 0.000 0.282 176 N C -0.432 175.018 175.510 -0.099 0.000 1.206 176 N CA 0.416 53.328 53.050 -0.230 0.000 1.074 176 N CB 0.023 38.254 38.487 -0.427 0.000 1.434 176 N HN 0.500 nan 8.380 nan 0.000 0.506 177 Y N 0.701 121.101 120.300 0.166 0.000 2.544 177 Y HA 0.021 4.571 4.550 0.000 0.000 0.286 177 Y C 1.310 177.268 175.900 0.097 0.000 1.141 177 Y CA 0.293 58.447 58.100 0.091 0.000 1.299 177 Y CB 0.339 38.841 38.460 0.071 0.000 1.030 177 Y HN 0.426 nan 8.280 nan 0.000 0.543 178 D N -1.402 119.170 120.400 0.286 0.000 2.117 178 D HA -0.211 4.429 4.640 0.000 0.000 0.198 178 D C 1.713 178.114 176.300 0.168 0.000 0.982 178 D CA 1.226 55.358 54.000 0.219 0.000 0.828 178 D CB -0.422 40.529 40.800 0.251 0.000 0.967 178 D HN 0.304 nan 8.370 nan 0.000 0.464 179 Y N 0.987 121.314 120.300 0.045 0.000 2.163 179 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 179 Y C 1.965 177.851 175.900 -0.024 0.000 1.136 179 Y CA 1.119 59.207 58.100 -0.020 0.000 1.147 179 Y CB -0.274 38.127 38.460 -0.098 0.000 0.987 179 Y HN -0.091 nan 8.280 nan 0.000 0.509 180 I N -0.202 120.407 120.570 0.065 0.000 2.118 180 I HA -0.396 3.774 4.170 0.000 0.000 0.241 180 I C 2.297 178.386 176.117 -0.047 0.000 1.070 180 I CA 1.732 63.034 61.300 0.004 0.000 1.327 180 I CB -0.534 37.523 38.000 0.094 0.000 1.034 180 I HN 0.247 nan 8.210 nan 0.000 0.405 181 L N 0.086 121.315 121.223 0.010 0.000 2.046 181 L HA -0.201 4.139 4.340 0.000 0.000 0.208 181 L C 2.753 179.575 176.870 -0.080 0.000 1.077 181 L CA 1.717 56.542 54.840 -0.025 0.000 0.747 181 L CB -0.827 41.232 42.059 -0.000 0.000 0.896 181 L HN 0.385 nan 8.230 nan 0.000 0.432 182 S N -1.590 114.041 115.700 -0.115 0.000 2.423 182 S HA -0.129 4.341 4.470 0.000 0.000 0.231 182 S C 1.847 176.314 174.600 -0.220 0.000 1.014 182 S CA 1.498 59.611 58.200 -0.144 0.000 0.965 182 S CB -0.332 62.794 63.200 -0.124 0.000 0.785 182 S HN 0.359 nan 8.310 nan 0.000 0.495 183 T N 0.427 114.778 114.554 -0.339 0.000 2.939 183 T HA 0.401 4.751 4.350 0.000 0.000 0.254 183 T C 1.555 176.147 174.700 -0.180 0.000 1.041 183 T CA 0.894 62.798 62.100 -0.327 0.000 1.142 183 T CB -0.617 67.938 68.868 -0.522 0.000 0.874 183 T HN 0.899 nan 8.240 nan 0.000 0.452 184 G N 0.321 109.035 108.800 -0.144 0.000 2.176 184 G HA2 -0.246 3.715 3.960 0.000 0.000 0.253 184 G HA3 -0.246 3.715 3.960 0.000 0.000 0.253 184 G C 0.221 175.075 174.900 -0.076 0.000 0.979 184 G CA 0.024 45.071 45.100 -0.089 0.000 0.641 184 G HN 0.607 nan 8.290 nan 0.000 0.530 185 C N 0.687 119.937 119.300 -0.084 0.000 2.507 185 C HA 0.871 5.331 4.460 0.000 0.000 0.319 185 C C 0.617 175.584 174.990 -0.038 0.000 1.208 185 C CA 0.031 59.013 59.018 -0.059 0.000 1.619 185 C CB 1.473 29.183 27.740 -0.050 0.000 2.230 185 C HN 1.209 nan 8.230 nan 0.000 0.492 186 A N 4.319 127.112 122.820 -0.045 0.000 2.256 186 A HA 0.709 5.029 4.320 0.000 0.000 0.317 186 A C -2.685 174.868 177.584 -0.051 0.000 1.318 186 A CA -1.039 50.967 52.037 -0.052 0.000 0.894 186 A CB -0.012 18.944 19.000 -0.074 0.000 1.165 186 A HN 0.694 nan 8.150 nan 0.000 0.525 187 P HA 0.276 nan 4.420 nan 0.000 0.271 187 P C -2.505 174.797 177.300 0.004 0.000 1.216 187 P CA -0.768 62.325 63.100 -0.012 0.000 0.771 187 P CB 0.239 31.932 31.700 -0.012 0.000 0.864 188 P HA 0.168 nan 4.420 nan 0.000 0.278 188 P C 0.254 177.610 177.300 0.095 0.000 1.238 188 P CA 0.037 63.190 63.100 0.088 0.000 0.794 188 P CB 0.611 32.363 31.700 0.087 0.000 0.955 189 G N 2.217 111.102 108.800 0.142 0.000 2.351 189 G HA2 -0.217 3.743 3.960 0.000 0.000 0.297 189 G HA3 -0.217 3.743 3.960 0.000 0.000 0.297 189 G C 0.527 175.476 174.900 0.082 0.000 1.054 189 G CA -0.045 45.128 45.100 0.121 0.000 1.123 189 G HN 0.505 nan 8.290 nan 0.000 0.512 190 K N -0.100 120.357 120.400 0.096 0.000 2.412 190 K HA 0.143 4.464 4.320 0.000 0.000 0.202 190 K C 0.999 177.656 176.600 0.095 0.000 1.102 190 K CA -0.496 55.828 56.287 0.061 0.000 1.027 190 K CB 0.001 32.512 32.500 0.019 0.000 0.931 190 K HN 0.465 nan 8.250 nan 0.000 0.557 191 N N 2.301 121.088 118.700 0.145 0.000 2.236 191 N HA -0.127 4.613 4.740 0.000 0.000 0.274 191 N C 0.781 176.207 175.510 -0.139 0.000 1.339 191 N CA 0.296 53.401 53.050 0.091 0.000 0.845 191 N CB 0.374 38.961 38.487 0.167 0.000 1.091 191 N HN 0.221 nan 8.380 nan 0.000 0.489 192 I N 1.420 121.676 120.570 -0.523 0.000 3.684 192 I HA 0.062 4.232 4.170 0.000 0.000 0.304 192 I C 0.163 175.836 176.117 -0.740 0.000 1.278 192 I CA 0.218 61.117 61.300 -0.668 0.000 1.272 192 I CB -0.184 37.199 38.000 -1.028 0.000 1.029 192 I HN 0.301 nan 8.210 nan 0.000 0.458 193 Y N 0.093 120.148 120.300 -0.408 0.000 2.539 193 Y HA 0.321 4.871 4.550 0.000 0.000 0.284 193 Y C 0.074 175.653 175.900 -0.535 0.000 1.134 193 Y CA -0.055 57.725 58.100 -0.533 0.000 1.251 193 Y CB 0.139 38.163 38.460 -0.727 0.000 1.260 193 Y HN -0.011 nan 8.280 nan 0.000 0.528 194 Y N 0.435 120.804 120.300 0.115 0.000 2.329 194 Y HA 0.534 5.084 4.550 0.000 0.000 0.328 194 Y C 0.166 176.092 175.900 0.042 0.000 0.992 194 Y CA -1.801 56.352 58.100 0.088 0.000 1.151 194 Y CB 0.776 39.275 38.460 0.065 0.000 1.150 194 Y HN -0.159 nan 8.280 nan 0.000 0.450 195 K N 1.763 122.246 120.400 0.139 0.000 2.378 195 K HA 0.370 4.690 4.320 0.000 0.000 0.288 195 K C 0.218 176.877 176.600 0.098 0.000 1.057 195 K CA -0.381 55.960 56.287 0.091 0.000 0.971 195 K CB -0.319 32.216 32.500 0.059 0.000 0.975 195 K HN 0.707 nan 8.250 nan 0.000 0.475 196 S N 2.888 118.644 115.700 0.094 0.000 2.670 196 S HA -0.037 4.433 4.470 0.000 0.000 0.308 196 S C 0.260 174.902 174.600 0.070 0.000 1.232 196 S CA -0.218 58.033 58.200 0.084 0.000 1.126 196 S CB 0.205 63.473 63.200 0.114 0.000 0.897 196 S HN 0.731 nan 8.310 nan 0.000 0.508 197 D N 1.286 121.718 120.400 0.053 0.000 2.339 197 D HA 0.080 4.720 4.640 0.000 0.000 0.217 197 D C -0.187 176.144 176.300 0.052 0.000 1.050 197 D CA 0.201 54.229 54.000 0.046 0.000 0.856 197 D CB 0.254 41.073 40.800 0.032 0.000 0.922 197 D HN 0.251 nan 8.370 nan 0.000 0.518 198 L N 0.996 122.260 121.223 0.068 0.000 2.289 198 L HA 0.199 4.539 4.340 0.000 0.000 0.285 198 L C 0.251 177.190 176.870 0.116 0.000 1.049 198 L CA -0.096 54.798 54.840 0.091 0.000 0.804 198 L CB 1.619 43.746 42.059 0.113 0.000 1.195 198 L HN -0.298 nan 8.230 nan 0.000 0.428 199 T N 5.005 119.629 114.554 0.117 0.000 2.739 199 T HA 0.388 4.739 4.350 0.000 0.000 0.298 199 T C 0.022 174.823 174.700 0.169 0.000 0.929 199 T CA -0.499 61.679 62.100 0.131 0.000 1.014 199 T CB 0.002 68.942 68.868 0.119 0.000 0.914 199 T HN 0.443 nan 8.240 nan 0.000 0.509 200 K N 2.278 122.787 120.400 0.182 0.000 2.306 200 K HA 0.738 5.058 4.320 0.000 0.000 0.236 200 K C -1.021 175.671 176.600 0.153 0.000 1.013 200 K CA -1.220 55.191 56.287 0.208 0.000 0.857 200 K CB 1.580 34.253 32.500 0.289 0.000 1.214 200 K HN 0.238 nan 8.250 nan 0.000 0.449 201 D N 0.953 121.428 120.400 0.124 0.000 2.787 201 D HA 0.445 5.086 4.640 0.000 0.000 0.246 201 D C -1.307 174.982 176.300 -0.019 0.000 1.150 201 D CA -0.485 53.541 54.000 0.042 0.000 0.864 201 D CB 1.362 42.164 40.800 0.004 0.000 1.481 201 D HN 0.486 nan 8.370 nan 0.000 0.509 202 I N 2.032 122.563 120.570 -0.065 0.000 2.466 202 I HA 0.225 4.395 4.170 0.000 0.000 0.289 202 I C -0.153 175.869 176.117 -0.159 0.000 1.026 202 I CA -0.495 60.702 61.300 -0.173 0.000 1.078 202 I CB 2.356 40.233 38.000 -0.204 0.000 1.249 202 I HN 0.114 nan 8.210 nan 0.000 0.429 203 T N 4.070 118.508 114.554 -0.192 0.000 2.758 203 T HA 0.318 4.668 4.350 0.000 0.000 0.285 203 T C -0.126 174.482 174.700 -0.153 0.000 0.981 203 T CA -0.315 61.698 62.100 -0.145 0.000 0.965 203 T CB 1.017 69.812 68.868 -0.122 0.000 0.927 203 T HN 0.452 nan 8.240 nan 0.000 0.448 204 T N 3.618 118.103 114.554 -0.115 0.000 2.767 204 T HA 0.461 4.811 4.350 0.000 0.000 0.288 204 T C -0.085 174.574 174.700 -0.070 0.000 0.963 204 T CA -0.681 61.363 62.100 -0.093 0.000 1.019 204 T CB 0.657 69.482 68.868 -0.072 0.000 0.923 204 T HN 0.493 nan 8.240 nan 0.000 0.468 205 S N 2.436 118.102 115.700 -0.058 0.000 2.498 205 S HA 0.544 5.014 4.470 0.000 0.000 0.317 205 S C -0.203 174.375 174.600 -0.037 0.000 1.090 205 S CA -0.873 57.299 58.200 -0.046 0.000 1.089 205 S CB 1.330 64.502 63.200 -0.046 0.000 0.997 205 S HN 0.480 nan 8.310 nan 0.000 0.470 206 V N 3.880 123.771 119.914 -0.039 0.000 2.394 206 V HA 0.430 4.550 4.120 0.000 0.000 0.282 206 V C -0.386 175.686 176.094 -0.037 0.000 1.031 206 V CA -0.743 61.532 62.300 -0.043 0.000 0.881 206 V CB 1.275 33.070 31.823 -0.046 0.000 0.982 206 V HN 0.767 nan 8.190 nan 0.000 0.451 207 L N 4.959 126.162 121.223 -0.035 0.000 2.272 207 L HA 0.641 4.982 4.340 0.000 0.000 0.289 207 L C 0.150 177.018 176.870 -0.003 0.000 1.032 207 L CA 0.638 55.472 54.840 -0.009 0.000 0.810 207 L CB 1.653 43.725 42.059 0.022 0.000 1.205 207 L HN 0.718 nan 8.230 nan 0.000 0.422 208 T N 4.867 119.415 114.554 -0.010 0.000 2.864 208 T HA 0.470 4.820 4.350 0.000 0.000 0.310 208 T C -0.631 174.054 174.700 -0.024 0.000 1.040 208 T CA -0.322 61.769 62.100 -0.015 0.000 0.977 208 T CB 0.967 69.819 68.868 -0.026 0.000 0.976 208 T HN 0.293 nan 8.240 nan 0.000 0.459 209 V N 4.916 124.806 119.914 -0.039 0.000 2.407 209 V HA 0.298 4.418 4.120 0.000 0.000 0.278 209 V C 0.714 176.767 176.094 -0.069 0.000 1.037 209 V CA -0.982 61.268 62.300 -0.083 0.000 0.900 209 V CB 0.917 32.627 31.823 -0.188 0.000 0.983 209 V HN 0.920 nan 8.190 nan 0.000 0.459 210 N N 4.436 123.103 118.700 -0.056 0.000 2.698 210 N HA -0.262 4.478 4.740 0.000 0.000 0.258 210 N C 0.863 176.355 175.510 -0.029 0.000 0.978 210 N CA 1.367 54.393 53.050 -0.041 0.000 0.777 210 N CB -1.058 37.402 38.487 -0.044 0.000 0.907 210 N HN 1.038 nan 8.380 nan 0.000 0.543 211 N N -2.022 116.663 118.700 -0.026 0.000 2.972 211 N HA -0.265 4.475 4.740 0.000 0.000 0.225 211 N C -0.268 175.233 175.510 -0.015 0.000 0.883 211 N CA 1.677 54.717 53.050 -0.018 0.000 1.010 211 N CB -0.290 38.190 38.487 -0.012 0.000 1.052 211 N HN 0.515 nan 8.380 nan 0.000 0.598 212 K N 1.196 121.587 120.400 -0.015 0.000 2.263 212 K HA 0.617 4.937 4.320 0.000 0.000 0.272 212 K C -0.187 176.408 176.600 -0.009 0.000 1.033 212 K CA 0.054 56.339 56.287 -0.003 0.000 0.884 212 K CB 0.914 33.423 32.500 0.015 0.000 1.107 212 K HN 0.244 nan 8.250 nan 0.000 0.460 213 A N 3.299 126.097 122.820 -0.037 0.000 2.584 213 A HA -0.077 4.243 4.320 0.000 0.000 0.239 213 A C 0.235 177.744 177.584 -0.124 0.000 1.043 213 A CA 0.683 52.666 52.037 -0.090 0.000 0.756 213 A CB -0.035 18.882 19.000 -0.138 0.000 0.963 213 A HN 1.051 nan 8.150 nan 0.000 0.511 214 H N 1.078 119.996 119.070 -0.253 0.000 3.436 214 H HA 0.512 5.068 4.556 0.000 0.000 0.244 214 H C -0.072 175.077 175.328 -0.297 0.000 1.009 214 H CA 0.597 56.487 56.048 -0.263 0.000 1.129 214 H CB 0.340 30.043 29.762 -0.097 0.000 1.473 214 H HN 0.635 nan 8.280 nan 0.000 0.510 215 M N 0.991 120.429 119.600 -0.269 0.000 2.465 215 M HA 0.420 4.900 4.480 0.000 0.000 0.284 215 M C -1.916 174.287 176.300 -0.161 0.000 1.212 215 M CA -0.945 54.200 55.300 -0.258 0.000 0.910 215 M CB 2.601 35.107 32.600 -0.156 0.000 1.725 215 M HN -0.124 nan 8.290 nan 0.000 0.477 216 V N 2.469 122.318 119.914 -0.108 0.000 2.407 216 V HA 0.504 4.624 4.120 0.000 0.000 0.291 216 V C -0.597 175.556 176.094 0.099 0.000 1.018 216 V CA -0.368 61.930 62.300 -0.002 0.000 0.842 216 V CB 1.914 33.753 31.823 0.026 0.000 0.996 216 V HN 0.878 nan 8.190 nan 0.000 0.426 217 T N 6.928 121.507 114.554 0.042 0.000 2.770 217 T HA 0.609 4.959 4.350 0.000 0.000 0.283 217 T C -0.361 174.336 174.700 -0.004 0.000 0.988 217 T CA -0.298 61.823 62.100 0.034 0.000 0.957 217 T CB 0.820 69.677 68.868 -0.018 0.000 0.930 217 T HN 0.325 nan 8.240 nan 0.000 0.443 218 L N 3.588 124.809 121.223 -0.003 0.000 2.296 218 L HA 0.464 4.804 4.340 0.000 0.000 0.286 218 L C -0.103 176.572 176.870 -0.325 0.000 1.023 218 L CA -0.812 53.890 54.840 -0.230 0.000 0.812 218 L CB 1.167 43.001 42.059 -0.376 0.000 1.223 218 L HN 0.576 nan 8.230 nan 0.000 0.421 219 D N 3.751 123.951 120.400 -0.335 0.000 2.443 219 D HA 0.227 4.867 4.640 0.000 0.000 0.221 219 D C -0.735 175.334 176.300 -0.386 0.000 1.097 219 D CA -0.258 53.566 54.000 -0.292 0.000 0.865 219 D CB 1.084 41.783 40.800 -0.168 0.000 1.034 219 D HN 0.269 nan 8.370 nan 0.000 0.511 220 Y N 0.868 120.856 120.300 -0.520 0.000 2.335 220 Y HA 0.135 4.685 4.550 0.000 0.000 0.331 220 Y C 1.207 176.909 175.900 -0.329 0.000 1.094 220 Y CA -0.026 57.765 58.100 -0.515 0.000 1.253 220 Y CB 1.073 38.927 38.460 -1.011 0.000 1.203 220 Y HN 0.044 nan 8.280 nan 0.000 0.508 221 T N 4.002 118.571 114.554 0.024 0.000 2.893 221 T HA 0.392 4.742 4.350 0.000 0.000 0.324 221 T C -0.493 174.323 174.700 0.193 0.000 1.082 221 T CA -0.571 61.582 62.100 0.089 0.000 0.983 221 T CB 0.255 69.135 68.868 0.020 0.000 1.005 221 T HN 0.270 nan 8.240 nan 0.000 0.475 222 V N 3.779 123.852 119.914 0.266 0.000 2.481 222 V HA 0.330 4.450 4.120 0.000 0.000 0.286 222 V C 0.475 176.760 176.094 0.317 0.000 1.042 222 V CA -0.792 61.679 62.300 0.285 0.000 0.928 222 V CB 1.737 33.739 31.823 0.297 0.000 0.986 222 V HN 0.769 nan 8.190 nan 0.000 0.462 223 Q N 3.265 123.243 119.800 0.297 0.000 2.323 223 Q HA 0.379 4.719 4.340 0.000 0.000 0.257 223 Q C -1.065 174.958 176.000 0.038 0.000 1.022 223 Q CA -0.034 55.858 55.803 0.147 0.000 0.919 223 Q CB 1.376 30.221 28.738 0.178 0.000 1.220 223 Q HN 0.591 nan 8.270 nan 0.000 0.427 224 V N 7.232 127.127 119.914 -0.032 0.000 2.417 224 V HA 0.255 4.375 4.120 0.000 0.000 0.291 224 V C -1.661 174.401 176.094 -0.053 0.000 1.024 224 V CA -1.960 60.336 62.300 -0.007 0.000 0.861 224 V CB 1.617 33.460 31.823 0.032 0.000 0.985 224 V HN 0.828 nan 8.190 nan 0.000 0.436 225 P HA -0.140 nan 4.420 nan 0.000 0.229 225 P C 0.506 177.768 177.300 -0.063 0.000 1.147 225 P CA 1.987 65.065 63.100 -0.037 0.000 0.949 225 P CB 0.030 31.719 31.700 -0.018 0.000 0.786 226 G N -3.304 105.460 108.800 -0.059 0.000 1.853 226 G HA2 0.464 4.424 3.960 0.000 0.000 0.225 226 G HA3 0.464 4.424 3.960 0.000 0.000 0.225 226 G C -0.376 174.497 174.900 -0.044 0.000 1.960 226 G CA -0.137 44.921 45.100 -0.070 0.000 0.909 226 G HN 0.435 nan 8.290 nan 0.000 0.599 235 F N 1.127 121.106 119.950 0.050 0.000 2.507 235 F HA 0.713 5.240 4.527 0.000 0.000 0.328 235 F C 0.488 176.330 175.800 0.069 0.000 1.136 235 F CA -0.710 57.325 58.000 0.058 0.000 0.930 235 F CB 2.875 41.904 39.000 0.047 0.000 1.166 235 F HN 0.410 nan 8.300 nan 0.000 0.436 236 S N 2.741 118.603 115.700 0.270 0.000 2.542 236 S HA 0.686 5.156 4.470 0.000 0.000 0.293 236 S C -0.988 173.754 174.600 0.237 0.000 1.089 236 S CA -0.942 57.389 58.200 0.217 0.000 0.961 236 S CB 1.812 65.123 63.200 0.185 0.000 1.062 236 S HN 0.517 nan 8.310 nan 0.000 0.483 237 K N 1.898 122.420 120.400 0.203 0.000 2.328 237 K HA 0.780 5.100 4.320 0.000 0.000 0.246 237 K C -1.035 175.722 176.600 0.260 0.000 0.955 237 K CA -0.798 55.596 56.287 0.177 0.000 0.817 237 K CB 1.503 34.047 32.500 0.072 0.000 1.208 237 K HN 0.542 nan 8.250 nan 0.000 0.432 238 F N -1.351 118.674 119.950 0.126 0.000 2.664 238 F HA 0.684 5.211 4.527 0.000 0.000 0.317 238 F C -1.203 174.679 175.800 0.138 0.000 1.108 238 F CA -1.247 56.818 58.000 0.107 0.000 0.957 238 F CB 1.745 40.820 39.000 0.124 0.000 1.365 238 F HN 0.528 nan 8.300 nan 0.000 0.475 239 R N 2.261 122.869 120.500 0.179 0.000 2.673 239 R HA 0.837 5.177 4.340 0.000 0.000 0.281 239 R C -2.495 173.891 176.300 0.142 0.000 0.991 239 R CA -0.692 55.442 56.100 0.057 0.000 0.896 239 R CB 2.098 32.395 30.300 -0.006 0.000 1.201 239 R HN 0.993 nan 8.270 nan 0.000 0.457 240 L N 1.786 123.088 121.223 0.133 0.000 2.466 240 L HA 0.508 4.848 4.340 0.000 0.000 0.258 240 L C -0.846 175.966 176.870 -0.096 0.000 0.973 240 L CA -0.864 54.007 54.840 0.051 0.000 0.826 240 L CB 2.934 45.140 42.059 0.245 0.000 1.372 240 L HN 0.724 nan 8.230 nan 0.000 0.409 241 S N 0.075 115.572 115.700 -0.338 0.000 2.599 241 S HA 0.833 5.303 4.470 0.000 0.000 0.294 241 S C -1.675 172.588 174.600 -0.562 0.000 1.094 241 S CA -0.532 57.489 58.200 -0.297 0.000 0.931 241 S CB 1.911 65.036 63.200 -0.125 0.000 1.093 241 S HN 0.349 nan 8.310 nan 0.000 0.488 242 Y N -0.126 120.227 120.300 0.089 0.000 2.534 242 Y HA 0.412 4.962 4.550 0.000 0.000 0.345 242 Y C -0.988 174.865 175.900 -0.079 0.000 1.031 242 Y CA -1.031 57.137 58.100 0.114 0.000 1.022 242 Y CB 0.986 39.574 38.460 0.213 0.000 1.292 242 Y HN 0.707 nan 8.280 nan 0.000 0.459 243 Y N 5.537 125.809 120.300 -0.047 0.000 2.365 243 Y HA 0.367 4.917 4.550 0.000 0.000 0.340 243 Y C -2.267 173.275 175.900 -0.595 0.000 1.016 243 Y CA -2.595 55.327 58.100 -0.296 0.000 1.196 243 Y CB 1.272 39.560 38.460 -0.287 0.000 1.167 243 Y HN 0.256 nan 8.280 nan 0.000 0.509 244 P HA 0.063 nan 4.420 nan 0.000 0.252 244 P C -1.306 175.679 177.300 -0.526 0.000 1.727 244 P CA 0.154 62.585 63.100 -1.115 0.000 1.134 244 P CB -0.488 30.782 31.700 -0.717 0.000 1.876 245 H N 1.092 120.111 119.070 -0.085 0.000 2.955 245 H HA 0.121 4.677 4.556 0.000 0.000 0.290 245 H C 0.610 175.985 175.328 0.078 0.000 1.047 245 H CA 0.133 56.252 56.048 0.119 0.000 1.484 245 H CB 0.133 29.901 29.762 0.009 0.000 1.501 245 H HN 0.378 nan 8.280 nan 0.000 0.521 246 C N 4.061 123.487 119.300 0.210 0.000 2.534 246 C HA -0.014 4.446 4.460 0.000 0.000 0.385 246 C C 2.090 177.177 174.990 0.163 0.000 1.264 246 C CA -0.485 58.646 59.018 0.188 0.000 2.342 246 C CB 0.248 28.075 27.740 0.145 0.000 2.564 246 C HN 0.881 nan 8.230 nan 0.000 0.603 247 L N 3.876 125.186 121.223 0.145 0.000 2.017 247 L HA -0.065 4.275 4.340 0.000 0.000 0.208 247 L C 2.430 179.371 176.870 0.118 0.000 1.073 247 L CA 2.672 57.557 54.840 0.075 0.000 0.745 247 L CB -1.023 40.858 42.059 -0.298 0.000 0.894 247 L HN 0.821 nan 8.230 nan 0.000 0.432 248 A N -0.643 122.230 122.820 0.088 0.000 1.859 248 A HA -0.250 4.070 4.320 0.000 0.000 0.217 248 A C 2.094 179.730 177.584 0.087 0.000 1.198 248 A CA 2.421 54.507 52.037 0.082 0.000 0.629 248 A CB -1.307 17.736 19.000 0.071 0.000 0.830 248 A HN 0.670 nan 8.150 nan 0.000 0.446 249 S N -2.495 113.273 115.700 0.114 0.000 2.602 249 S HA 0.374 4.844 4.470 0.000 0.000 0.246 249 S C 0.609 175.316 174.600 0.178 0.000 1.009 249 S CA 0.132 58.401 58.200 0.116 0.000 1.052 249 S CB -0.287 62.986 63.200 0.121 0.000 0.778 249 S HN 0.459 nan 8.310 nan 0.000 0.455 250 F N 1.563 121.500 119.950 -0.023 0.000 2.537 250 F HA 0.155 4.682 4.527 0.000 0.000 0.277 250 F C 2.146 177.816 175.800 -0.217 0.000 1.013 250 F CA 0.769 58.677 58.000 -0.154 0.000 1.332 250 F CB -0.432 38.384 39.000 -0.306 0.000 1.108 250 F HN 0.186 nan 8.300 nan 0.000 0.679 251 T N 0.989 115.547 114.554 0.008 0.000 2.592 251 T HA -0.262 4.088 4.350 0.000 0.000 0.267 251 T C 1.733 176.289 174.700 -0.241 0.000 1.060 251 T CA 2.031 64.062 62.100 -0.115 0.000 1.167 251 T CB -0.467 68.415 68.868 0.022 0.000 0.863 251 T HN 0.258 nan 8.240 nan 0.000 0.431 252 E N 0.688 120.802 120.200 -0.143 0.000 2.086 252 E HA -0.159 4.191 4.350 0.000 0.000 0.205 252 E C 2.339 178.829 176.600 -0.182 0.000 1.027 252 E CA 1.209 57.532 56.400 -0.128 0.000 0.830 252 E CB -0.544 29.121 29.700 -0.057 0.000 0.751 252 E HN 0.448 nan 8.360 nan 0.000 0.456 253 L N 0.095 121.165 121.223 -0.255 0.000 1.976 253 L HA -0.181 4.159 4.340 0.000 0.000 0.209 253 L C 2.689 179.324 176.870 -0.392 0.000 1.071 253 L CA 0.959 55.613 54.840 -0.310 0.000 0.746 253 L CB -0.447 41.386 42.059 -0.376 0.000 0.890 253 L HN 0.038 nan 8.230 nan 0.000 0.432 254 V N -0.263 119.282 119.914 -0.615 0.000 2.343 254 V HA -0.286 3.834 4.120 0.000 0.000 0.247 254 V C 2.716 178.760 176.094 -0.083 0.000 1.051 254 V CA 1.715 63.739 62.300 -0.461 0.000 1.036 254 V CB -0.344 31.101 31.823 -0.630 0.000 0.654 254 V HN 0.400 nan 8.190 nan 0.000 0.451 255 R N -0.117 120.304 120.500 -0.132 0.000 2.083 255 R HA -0.158 4.182 4.340 0.000 0.000 0.237 255 R C 2.343 178.663 176.300 0.033 0.000 1.137 255 R CA 1.619 57.693 56.100 -0.043 0.000 0.951 255 R CB -0.721 29.481 30.300 -0.164 0.000 0.851 255 R HN 0.584 nan 8.270 nan 0.000 0.434 256 A N 0.956 123.747 122.820 -0.048 0.000 2.070 256 A HA -0.082 4.238 4.320 0.000 0.000 0.220 256 A C 2.241 179.804 177.584 -0.034 0.000 1.159 256 A CA 1.563 53.578 52.037 -0.036 0.000 0.656 256 A CB -0.405 18.558 19.000 -0.062 0.000 0.800 256 A HN 0.425 nan 8.150 nan 0.000 0.453 257 A N -1.660 121.117 122.820 -0.072 0.000 2.066 257 A HA 0.149 4.469 4.320 0.000 0.000 0.218 257 A C 1.604 179.030 177.584 -0.263 0.000 1.157 257 A CA 0.966 52.890 52.037 -0.189 0.000 0.670 257 A CB -0.562 18.254 19.000 -0.307 0.000 0.804 257 A HN 0.486 nan 8.150 nan 0.000 0.453 258 F N -0.852 119.057 119.950 -0.070 0.000 2.776 258 F HA 0.328 4.855 4.527 0.000 0.000 0.300 258 F C 1.769 177.552 175.800 -0.029 0.000 1.116 258 F CA 0.624 58.601 58.000 -0.038 0.000 1.375 258 F CB 0.213 39.197 39.000 -0.028 0.000 1.109 258 F HN 0.324 nan 8.300 nan 0.000 0.585 259 G N 0.417 109.282 108.800 0.109 0.000 2.198 259 G HA2 -0.064 3.896 3.960 0.000 0.000 0.257 259 G HA3 -0.064 3.896 3.960 0.000 0.000 0.257 259 G C 1.262 176.199 174.900 0.063 0.000 1.042 259 G CA 0.146 45.282 45.100 0.059 0.000 0.791 259 G HN 1.081 nan 8.290 nan 0.000 0.502 260 G N -0.802 108.041 108.800 0.072 0.000 2.245 260 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 260 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 260 G C 0.720 175.642 174.900 0.037 0.000 0.985 260 G CA 1.013 46.135 45.100 0.037 0.000 0.625 260 G HN 1.612 nan 8.290 nan 0.000 0.536 261 R N 0.712 121.254 120.500 0.070 0.000 4.576 261 R HA 0.510 4.850 4.340 0.000 0.000 0.185 261 R C 0.731 177.043 176.300 0.019 0.000 1.837 261 R CA 0.276 56.409 56.100 0.055 0.000 1.520 261 R CB -0.948 29.400 30.300 0.079 0.000 1.403 261 R HN 0.853 nan 8.270 nan 0.000 0.831 262 C N -1.636 117.636 119.300 -0.047 0.000 3.323 262 C HA 0.473 4.934 4.460 0.000 0.000 0.324 262 C C -1.187 173.741 174.990 -0.103 0.000 1.428 262 C CA -1.076 57.837 59.018 -0.175 0.000 1.368 262 C CB 2.338 29.846 27.740 -0.387 0.000 1.731 262 C HN 0.497 nan 8.230 nan 0.000 0.455 263 Q N 1.376 121.102 119.800 -0.123 0.000 2.616 263 Q HA 0.302 4.642 4.340 0.000 0.000 0.250 263 Q C -1.518 174.478 176.000 -0.006 0.000 0.991 263 Q CA 0.251 56.032 55.803 -0.036 0.000 0.707 263 Q CB 1.171 29.892 28.738 -0.029 0.000 1.247 263 Q HN 0.974 nan 8.270 nan 0.000 0.491 264 H N 0.285 119.324 119.070 -0.051 0.000 2.476 264 H HA 0.532 5.088 4.556 0.000 0.000 0.328 264 H C -0.972 174.389 175.328 0.054 0.000 1.073 264 H CA -0.069 55.971 56.048 -0.013 0.000 1.229 264 H CB 0.962 30.716 29.762 -0.013 0.000 1.432 264 H HN 0.293 nan 8.280 nan 0.000 0.477 265 S N 4.126 119.579 115.700 -0.412 0.000 2.513 265 S HA 0.341 4.811 4.470 0.000 0.000 0.299 265 S C -1.099 173.297 174.600 -0.339 0.000 1.087 265 S CA -0.920 57.132 58.200 -0.248 0.000 1.012 265 S CB 1.926 65.106 63.200 -0.034 0.000 1.044 265 S HN 0.553 nan 8.310 nan 0.000 0.485 266 V N 4.658 124.503 119.914 -0.115 0.000 2.334 266 V HA 0.499 4.619 4.120 0.000 0.000 0.281 266 V C -0.804 175.300 176.094 0.017 0.000 1.016 266 V CA -0.690 61.548 62.300 -0.104 0.000 0.832 266 V CB 0.262 32.083 31.823 -0.004 0.000 0.999 266 V HN 0.815 nan 8.190 nan 0.000 0.439 267 L N 6.530 127.726 121.223 -0.044 0.000 2.375 267 L HA 0.548 4.888 4.340 0.000 0.000 0.271 267 L C 1.518 178.390 176.870 0.004 0.000 1.107 267 L CA 0.353 55.196 54.840 0.005 0.000 0.806 267 L CB 1.204 43.225 42.059 -0.063 0.000 1.146 267 L HN 0.731 nan 8.230 nan 0.000 0.447 268 G N 0.279 109.113 108.800 0.056 0.000 2.830 268 G HA2 -0.115 3.845 3.960 0.000 0.000 0.172 268 G HA3 -0.115 3.845 3.960 0.000 0.000 0.172 268 G C 0.553 175.317 174.900 -0.226 0.000 1.782 268 G CA 0.263 45.388 45.100 0.041 0.000 0.900 268 G HN 0.674 nan 8.290 nan 0.000 0.389 269 D N -1.632 118.646 120.400 -0.203 0.000 2.327 269 D HA 0.230 4.870 4.640 0.000 0.000 0.205 269 D C 1.039 176.849 176.300 -0.817 0.000 0.989 269 D CA 0.356 54.077 54.000 -0.466 0.000 0.873 269 D CB 0.613 41.246 40.800 -0.278 0.000 0.955 269 D HN 0.306 nan 8.370 nan 0.000 0.515 270 F N -0.684 119.041 119.950 -0.375 0.000 2.958 270 F HA 0.047 4.574 4.527 0.000 0.000 0.418 270 F C 0.321 175.922 175.800 -0.331 0.000 0.961 270 F CA -0.537 57.113 58.000 -0.582 0.000 0.919 270 F CB 0.851 39.527 39.000 -0.539 0.000 1.395 270 F HN -0.341 nan 8.300 nan 0.000 0.545 271 K N 1.970 122.356 120.400 -0.024 0.000 2.090 271 K HA 0.486 4.806 4.320 0.000 0.000 0.250 271 K C -2.830 173.795 176.600 0.043 0.000 1.004 271 K CA -1.693 54.603 56.287 0.015 0.000 0.919 271 K CB 0.193 32.676 32.500 -0.029 0.000 1.045 271 K HN -0.213 nan 8.250 nan 0.000 0.471 272 P HA -0.045 nan 4.420 nan 0.000 0.270 272 P C -1.199 176.205 177.300 0.173 0.000 1.227 272 P CA 0.123 63.290 63.100 0.111 0.000 0.788 272 P CB 0.154 31.903 31.700 0.082 0.000 0.926 273 Y N -0.265 120.070 120.300 0.058 0.000 2.338 273 Y HA 0.521 5.071 4.550 0.000 0.000 0.328 273 Y C -0.173 175.777 175.900 0.082 0.000 0.965 273 Y CA -0.839 57.318 58.100 0.095 0.000 1.208 273 Y CB 0.285 38.842 38.460 0.162 0.000 1.132 273 Y HN 0.209 nan 8.280 nan 0.000 0.469 274 K N 7.111 127.255 120.400 -0.427 0.000 2.268 274 K HA 0.535 4.855 4.320 0.000 0.000 0.276 274 K C -3.060 173.191 176.600 -0.581 0.000 1.080 274 K CA -2.072 53.993 56.287 -0.369 0.000 0.910 274 K CB -0.229 32.169 32.500 -0.170 0.000 1.163 274 K HN 0.530 nan 8.250 nan 0.000 0.465 275 P HA 0.058 nan 4.420 nan 0.000 0.261 275 P C 0.978 178.175 177.300 -0.172 0.000 1.173 275 P CA 1.783 64.693 63.100 -0.317 0.000 0.760 275 P CB 0.719 32.389 31.700 -0.049 0.000 0.783 276 G N 1.503 110.260 108.800 -0.072 0.000 2.176 276 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 276 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 276 G C 0.152 175.036 174.900 -0.027 0.000 1.024 276 G CA 0.188 45.286 45.100 -0.004 0.000 0.755 276 G HN 0.783 nan 8.290 nan 0.000 0.507 277 Q N -0.939 118.816 119.800 -0.075 0.000 2.443 277 Q HA 0.722 5.062 4.340 0.000 0.000 0.232 277 Q C 1.700 177.726 176.000 0.043 0.000 1.026 277 Q CA 0.199 55.983 55.803 -0.031 0.000 0.924 277 Q CB 0.912 29.614 28.738 -0.060 0.000 1.256 277 Q HN 0.818 nan 8.270 nan 0.000 0.519 278 A N 1.770 124.622 122.820 0.053 0.000 1.851 278 A HA -0.204 4.116 4.320 0.000 0.000 0.216 278 A C 0.675 178.314 177.584 0.092 0.000 1.195 278 A CA 1.202 53.278 52.037 0.065 0.000 0.622 278 A CB -0.955 18.081 19.000 0.060 0.000 0.831 278 A HN 0.790 nan 8.150 nan 0.000 0.444 279 Y N 1.008 121.305 120.300 -0.005 0.000 2.526 279 Y HA 0.354 4.905 4.550 0.000 0.000 0.330 279 Y C 0.027 175.927 175.900 -0.001 0.000 1.156 279 Y CA -0.375 57.713 58.100 -0.021 0.000 1.419 279 Y CB 0.686 39.127 38.460 -0.032 0.000 1.250 279 Y HN 0.282 nan 8.280 nan 0.000 0.540 280 V N 6.620 126.152 119.914 -0.636 0.000 2.347 280 V HA 0.545 4.665 4.120 0.000 0.000 0.280 280 V C -2.556 172.954 176.094 -0.974 0.000 1.021 280 V CA -2.402 59.566 62.300 -0.553 0.000 0.847 280 V CB 0.643 32.237 31.823 -0.382 0.000 0.990 280 V HN 0.685 nan 8.190 nan 0.000 0.444 281 P HA 0.398 nan 4.420 nan 0.000 0.274 281 P C 0.368 177.228 177.300 -0.734 0.000 1.246 281 P CA -0.445 62.248 63.100 -0.678 0.000 0.795 281 P CB 1.142 32.430 31.700 -0.686 0.000 1.006 282 C N -1.060 117.918 119.300 -0.537 0.000 2.507 282 C HA 0.147 4.607 4.460 0.000 0.000 0.280 282 C C 0.598 175.234 174.990 -0.590 0.000 1.345 282 C CA 0.765 59.502 59.018 -0.467 0.000 1.736 282 C CB -0.929 26.677 27.740 -0.224 0.000 2.060 282 C HN 0.461 nan 8.230 nan 0.000 0.498 283 Y N -1.577 118.317 120.300 -0.677 0.000 2.562 283 Y HA 0.594 5.144 4.550 0.000 0.000 0.343 283 Y C -0.486 174.926 175.900 -0.813 0.000 1.025 283 Y CA -1.086 56.629 58.100 -0.643 0.000 1.082 283 Y CB 0.744 38.881 38.460 -0.539 0.000 1.264 283 Y HN -0.062 nan 8.280 nan 0.000 0.478 284 F N 2.609 122.255 119.950 -0.506 0.000 2.477 284 F HA 0.557 5.084 4.527 0.000 0.000 0.335 284 F C -0.568 174.883 175.800 -0.580 0.000 1.130 284 F CA -1.222 56.393 58.000 -0.642 0.000 0.948 284 F CB 1.104 39.602 39.000 -0.838 0.000 1.154 284 F HN 0.166 nan 8.300 nan 0.000 0.439 285 I N 4.477 124.892 120.570 -0.258 0.000 2.362 285 I HA 0.282 4.452 4.170 0.000 0.000 0.289 285 I C -0.455 175.558 176.117 -0.174 0.000 0.994 285 I CA -0.616 60.596 61.300 -0.146 0.000 1.158 285 I CB 1.068 38.975 38.000 -0.156 0.000 1.315 285 I HN 0.440 nan 8.210 nan 0.000 0.451 286 H N 5.716 124.858 119.070 0.120 0.000 2.519 286 H HA 0.339 4.895 4.556 0.000 0.000 0.316 286 H C -0.608 174.787 175.328 0.111 0.000 1.065 286 H CA -0.499 55.618 56.048 0.116 0.000 1.264 286 H CB 2.723 32.661 29.762 0.294 0.000 1.413 286 H HN 0.335 nan 8.280 nan 0.000 0.465 287 V N 4.753 124.732 119.914 0.109 0.000 2.326 287 V HA 0.526 4.646 4.120 0.000 0.000 0.281 287 V C -0.247 175.832 176.094 -0.025 0.000 1.015 287 V CA -0.504 61.852 62.300 0.094 0.000 0.823 287 V CB 0.143 32.056 31.823 0.151 0.000 1.009 287 V HN 0.605 nan 8.190 nan 0.000 0.436 288 L N 4.739 125.954 121.223 -0.014 0.000 2.399 288 L HA 1.063 5.403 4.340 0.000 0.000 0.265 288 L C 0.325 177.074 176.870 -0.202 0.000 1.089 288 L CA -0.200 54.543 54.840 -0.161 0.000 0.802 288 L CB 0.850 42.721 42.059 -0.313 0.000 1.180 288 L HN 1.131 nan 8.230 nan 0.000 0.454 289 K N 2.357 122.594 120.400 -0.272 0.000 2.637 289 K HA 0.602 4.922 4.320 0.000 0.000 0.248 289 K C -0.221 176.240 176.600 -0.233 0.000 0.971 289 K CA -0.468 55.697 56.287 -0.204 0.000 0.858 289 K CB 0.995 33.406 32.500 -0.149 0.000 1.170 289 K HN 1.075 nan 8.250 nan 0.000 0.443 290 K N 1.272 121.574 120.400 -0.163 0.000 2.336 290 K HA 0.379 4.699 4.320 0.000 0.000 0.262 290 K C 0.434 177.032 176.600 -0.003 0.000 0.992 290 K CA 0.729 56.991 56.287 -0.041 0.000 0.927 290 K CB 0.558 33.169 32.500 0.185 0.000 0.956 290 K HN 0.833 nan 8.250 nan 0.000 0.495 291 T N -0.782 113.785 114.554 0.022 0.000 2.930 291 T HA 0.561 4.911 4.350 0.000 0.000 0.290 291 T C -0.050 174.671 174.700 0.035 0.000 1.052 291 T CA -0.200 61.913 62.100 0.021 0.000 1.017 291 T CB 1.117 69.991 68.868 0.009 0.000 1.137 291 T HN 0.909 nan 8.240 nan 0.000 0.511 292 D N 0.000 120.418 120.400 0.029 0.000 6.856 292 D HA 0.000 4.640 4.640 0.000 0.000 0.175 292 D CA 0.000 54.017 54.000 0.029 0.000 0.868 292 D CB 0.000 40.816 40.800 0.026 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683