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 2wee_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTATQITGVV LAAGRSNRLG TPKQLLPYRD TTVLGATLDV ARQAGFDQLI DATA SEQUENCE LTLGGAASAV RAAMALDGTD VVVVEDVERG CAASLRVALA RVHPRATGIV DATA SEQUENCE LMLGDQPQVA PATLRRIIDV GPATEIMVCR YADGVGHPFW FSRTVFGELA DATA SEQUENCE RLHGDKGVWK LVHSGRHPVR ELAVDGXVPL DVDTWDDYRR LLES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 T N 1.116 115.686 114.554 0.027 0.000 2.898 2 T HA 0.759 5.109 4.350 0.000 0.000 0.301 2 T C 0.587 175.297 174.700 0.016 0.000 1.049 2 T CA 0.037 62.150 62.100 0.022 0.000 1.095 2 T CB 0.833 69.719 68.868 0.030 0.000 0.976 2 T HN 2.097 nan 8.240 nan 0.000 0.539 3 A N 2.883 125.706 122.820 0.005 0.000 2.483 3 A HA 0.473 4.793 4.320 0.000 0.000 0.238 3 A C 1.207 178.795 177.584 0.006 0.000 1.070 3 A CA -0.252 51.788 52.037 0.004 0.000 0.770 3 A CB -0.661 18.338 19.000 -0.001 0.000 1.008 3 A HN 1.239 nan 8.150 nan 0.000 0.497 4 T N 0.994 115.561 114.554 0.022 0.000 2.903 4 T HA 0.376 4.726 4.350 0.000 0.000 0.314 4 T C -0.011 174.712 174.700 0.040 0.000 1.078 4 T CA 0.042 62.169 62.100 0.043 0.000 1.114 4 T CB 0.211 69.116 68.868 0.061 0.000 0.987 4 T HN 0.678 nan 8.240 nan 0.000 0.548 5 Q N 0.596 120.436 119.800 0.065 0.000 2.399 5 Q HA 0.604 4.945 4.340 0.000 0.000 0.276 5 Q C -0.886 175.223 176.000 0.181 0.000 1.098 5 Q CA -1.194 54.656 55.803 0.078 0.000 0.827 5 Q CB 2.056 30.794 28.738 -0.001 0.000 1.386 5 Q HN 0.537 nan 8.270 nan 0.000 0.443 6 I N 1.470 122.176 120.570 0.226 0.000 2.436 6 I HA 0.348 4.518 4.170 0.000 0.000 0.289 6 I C -0.391 175.941 176.117 0.359 0.000 1.010 6 I CA -0.393 61.124 61.300 0.361 0.000 1.098 6 I CB 1.691 39.942 38.000 0.418 0.000 1.266 6 I HN 0.532 nan 8.210 nan 0.000 0.434 7 T N 4.626 119.340 114.554 0.267 0.000 2.797 7 T HA 0.612 4.962 4.350 0.000 0.000 0.279 7 T C 0.352 174.946 174.700 -0.177 0.000 0.991 7 T CA -0.534 61.612 62.100 0.078 0.000 0.979 7 T CB 1.810 70.717 68.868 0.064 0.000 0.943 7 T HN 0.805 nan 8.240 nan 0.000 0.444 8 G N 1.317 109.690 108.800 -0.711 0.000 2.367 8 G HA2 0.579 4.539 3.960 0.000 0.000 0.314 8 G HA3 0.579 4.539 3.960 0.000 0.000 0.314 8 G C -1.004 173.604 174.900 -0.486 0.000 1.130 8 G CA -0.409 44.008 45.100 -1.137 0.000 0.864 8 G HN 0.650 nan 8.290 nan 0.000 0.486 9 V N 2.342 122.080 119.914 -0.293 0.000 2.483 9 V HA 0.359 4.479 4.120 0.000 0.000 0.297 9 V C -0.343 175.681 176.094 -0.117 0.000 1.027 9 V CA -0.678 61.520 62.300 -0.169 0.000 0.855 9 V CB 1.779 33.526 31.823 -0.126 0.000 0.995 9 V HN 0.538 nan 8.190 nan 0.000 0.424 10 V N 6.525 126.376 119.914 -0.104 0.000 2.347 10 V HA 0.428 4.548 4.120 0.000 0.000 0.280 10 V C -0.074 175.973 176.094 -0.078 0.000 1.021 10 V CA -0.465 61.789 62.300 -0.077 0.000 0.847 10 V CB 1.501 33.287 31.823 -0.061 0.000 0.990 10 V HN 0.643 nan 8.190 nan 0.000 0.444 11 L N 4.585 125.759 121.223 -0.082 0.000 2.278 11 L HA 0.637 4.977 4.340 0.000 0.000 0.287 11 L C 0.736 177.551 176.870 -0.092 0.000 1.072 11 L CA -0.066 54.724 54.840 -0.084 0.000 0.819 11 L CB 1.100 43.112 42.059 -0.077 0.000 1.176 11 L HN 0.741 nan 8.230 nan 0.000 0.435 12 A N 2.509 125.280 122.820 -0.082 0.000 2.585 12 A HA 0.566 4.886 4.320 0.000 0.000 0.281 12 A C 1.069 178.607 177.584 -0.078 0.000 0.945 12 A CA 0.276 52.263 52.037 -0.083 0.000 1.031 12 A CB 0.433 19.390 19.000 -0.072 0.000 1.221 12 A HN 0.745 nan 8.150 nan 0.000 0.496 13 A N -0.283 122.491 122.820 -0.077 0.000 2.267 13 A HA 0.501 4.821 4.320 0.000 0.000 0.213 13 A C 1.384 178.924 177.584 -0.074 0.000 1.192 13 A CA 0.619 52.613 52.037 -0.071 0.000 0.851 13 A CB -0.369 18.590 19.000 -0.068 0.000 0.881 13 A HN 0.998 nan 8.150 nan 0.000 0.494 14 G N 0.519 109.270 108.800 -0.082 0.000 2.353 14 G HA2 0.309 4.269 3.960 0.000 0.000 0.239 14 G HA3 0.309 4.269 3.960 0.000 0.000 0.239 14 G C 0.212 175.059 174.900 -0.089 0.000 1.295 14 G CA -0.378 44.671 45.100 -0.085 0.000 0.884 14 G HN 0.577 nan 8.290 nan 0.000 0.537 15 R N 1.056 121.507 120.500 -0.081 0.000 2.801 15 R HA 0.219 4.559 4.340 0.000 0.000 0.273 15 R C 0.351 176.587 176.300 -0.107 0.000 1.080 15 R CA -0.038 56.013 56.100 -0.082 0.000 1.197 15 R CB 0.458 30.718 30.300 -0.067 0.000 1.109 15 R HN 0.422 nan 8.270 nan 0.000 0.535 16 S N 1.208 116.839 115.700 -0.115 0.000 2.457 16 S HA 0.098 4.568 4.470 0.000 0.000 0.237 16 S C 0.431 174.945 174.600 -0.143 0.000 1.213 16 S CA -0.445 57.660 58.200 -0.158 0.000 1.218 16 S CB 0.044 63.135 63.200 -0.182 0.000 0.922 16 S HN 0.471 nan 8.310 nan 0.000 0.488 17 N N 2.812 121.447 118.700 -0.109 0.000 2.104 17 N HA -0.096 4.644 4.740 0.000 0.000 0.190 17 N C 1.442 176.903 175.510 -0.081 0.000 1.024 17 N CA 1.222 54.225 53.050 -0.078 0.000 0.853 17 N CB -0.025 38.426 38.487 -0.060 0.000 1.008 17 N HN 0.488 nan 8.380 nan 0.000 0.424 18 R N -0.177 120.251 120.500 -0.120 0.000 2.310 18 R HA 0.244 4.584 4.340 0.000 0.000 0.202 18 R C 1.522 177.708 176.300 -0.190 0.000 0.933 18 R CA 0.151 56.183 56.100 -0.113 0.000 1.054 18 R CB 0.311 30.542 30.300 -0.115 0.000 0.985 18 R HN 0.213 nan 8.270 nan 0.000 0.489 19 L N -1.825 119.226 121.223 -0.287 0.000 2.433 19 L HA 0.291 4.631 4.340 0.000 0.000 0.200 19 L C 1.373 178.217 176.870 -0.043 0.000 1.059 19 L CA 0.713 55.245 54.840 -0.514 0.000 0.835 19 L CB 0.179 41.763 42.059 -0.792 0.000 1.076 19 L HN 0.393 nan 8.230 nan 0.000 0.481 20 G N 0.181 108.957 108.800 -0.039 0.000 2.175 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.244 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.244 20 G C 0.333 175.260 174.900 0.044 0.000 0.982 20 G CA 0.319 45.450 45.100 0.051 0.000 0.641 20 G HN 0.358 nan 8.290 nan 0.000 0.527 21 T N 0.287 114.832 114.554 -0.015 0.000 2.894 21 T HA 0.618 4.968 4.350 0.000 0.000 0.309 21 T C -3.094 171.540 174.700 -0.110 0.000 1.208 21 T CA -0.929 61.159 62.100 -0.020 0.000 1.016 21 T CB 2.207 71.115 68.868 0.066 0.000 1.192 21 T HN -0.030 nan 8.240 nan 0.000 0.491 22 P HA 0.162 nan 4.420 nan 0.000 0.261 22 P C 0.730 177.931 177.300 -0.165 0.000 1.203 22 P CA -0.123 62.909 63.100 -0.114 0.000 0.767 22 P CB 0.347 32.002 31.700 -0.075 0.000 0.785 23 K N 3.425 123.697 120.400 -0.213 0.000 2.152 23 K HA -0.250 4.070 4.320 0.000 0.000 0.206 23 K C 1.070 177.562 176.600 -0.180 0.000 1.048 23 K CA 1.607 57.740 56.287 -0.258 0.000 0.933 23 K CB -0.387 31.959 32.500 -0.256 0.000 0.721 23 K HN 0.230 nan 8.250 nan 0.000 0.447 24 Q N 0.981 120.703 119.800 -0.129 0.000 2.181 24 Q HA 0.016 4.356 4.340 0.000 0.000 0.205 24 Q C 1.754 177.717 176.000 -0.061 0.000 0.980 24 Q CA 1.312 57.062 55.803 -0.088 0.000 0.862 24 Q CB -0.101 28.594 28.738 -0.071 0.000 0.905 24 Q HN 0.385 nan 8.270 nan 0.000 0.429 25 L N -0.218 120.965 121.223 -0.066 0.000 2.667 25 L HA 0.233 4.573 4.340 0.000 0.000 0.232 25 L C -0.128 176.726 176.870 -0.027 0.000 1.138 25 L CA -0.452 54.368 54.840 -0.032 0.000 0.921 25 L CB 0.084 42.129 42.059 -0.023 0.000 1.180 25 L HN 0.111 nan 8.230 nan 0.000 0.487 26 L N 1.761 122.933 121.223 -0.084 0.000 2.485 26 L HA 0.126 4.466 4.340 0.000 0.000 0.275 26 L C -1.959 174.966 176.870 0.091 0.000 1.207 26 L CA -1.631 53.147 54.840 -0.103 0.000 0.855 26 L CB 0.124 41.911 42.059 -0.452 0.000 1.114 26 L HN -0.178 nan 8.230 nan 0.000 0.485 27 P HA 0.087 nan 4.420 nan 0.000 0.271 27 P C -1.568 175.964 177.300 0.386 0.000 1.218 27 P CA 0.169 63.414 63.100 0.241 0.000 0.780 27 P CB 0.339 32.159 31.700 0.200 0.000 0.901 28 Y N 2.627 123.008 120.300 0.134 0.000 2.390 28 Y HA 0.345 4.895 4.550 0.000 0.000 0.324 28 Y C 0.662 176.598 175.900 0.060 0.000 1.151 28 Y CA -0.677 57.487 58.100 0.108 0.000 1.053 28 Y CB 1.176 39.703 38.460 0.112 0.000 1.277 28 Y HN 0.426 nan 8.280 nan 0.000 0.432 29 R N 1.056 121.301 120.500 -0.425 0.000 3.853 29 R HA -0.283 4.057 4.340 0.000 0.000 0.440 29 R C 0.254 176.478 176.300 -0.126 0.000 0.241 29 R CA 1.958 57.847 56.100 -0.352 0.000 1.395 29 R CB -1.132 28.873 30.300 -0.491 0.000 0.984 29 R HN 0.881 nan 8.270 nan 0.000 0.570 30 D N 0.367 120.716 120.400 -0.084 0.000 2.328 30 D HA 0.081 4.721 4.640 0.000 0.000 0.221 30 D C 0.620 176.926 176.300 0.010 0.000 1.072 30 D CA 1.009 54.993 54.000 -0.026 0.000 0.850 30 D CB 0.552 41.338 40.800 -0.024 0.000 0.922 30 D HN 0.351 nan 8.370 nan 0.000 0.516 31 T N -1.070 113.503 114.554 0.031 0.000 2.544 31 T HA 0.484 4.835 4.350 0.000 0.000 0.244 31 T C -0.980 173.786 174.700 0.110 0.000 0.829 31 T CA 0.238 62.377 62.100 0.064 0.000 1.210 31 T CB 0.877 69.786 68.868 0.069 0.000 1.487 31 T HN 0.173 nan 8.240 nan 0.000 0.488 32 T N -0.476 114.152 114.554 0.123 0.000 2.942 32 T HA 0.588 4.938 4.350 0.000 0.000 0.289 32 T C 1.347 176.139 174.700 0.153 0.000 1.044 32 T CA -0.395 61.782 62.100 0.129 0.000 1.023 32 T CB 1.110 70.017 68.868 0.064 0.000 1.123 32 T HN 0.234 nan 8.240 nan 0.000 0.512 33 V N 1.279 121.258 119.914 0.108 0.000 2.252 33 V HA -0.147 3.973 4.120 0.000 0.000 0.249 33 V C 2.522 178.610 176.094 -0.010 0.000 1.056 33 V CA 2.153 64.456 62.300 0.005 0.000 1.022 33 V CB -1.002 30.783 31.823 -0.063 0.000 0.641 33 V HN 0.823 nan 8.190 nan 0.000 0.445 34 L N 1.271 122.486 121.223 -0.013 0.000 2.046 34 L HA -0.016 4.324 4.340 0.000 0.000 0.208 34 L C 2.348 179.228 176.870 0.016 0.000 1.077 34 L CA 2.430 57.260 54.840 -0.016 0.000 0.747 34 L CB -1.401 40.641 42.059 -0.027 0.000 0.896 34 L HN 0.275 nan 8.230 nan 0.000 0.432 35 G N -0.987 107.837 108.800 0.040 0.000 2.440 35 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 35 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 35 G C 1.591 176.537 174.900 0.076 0.000 1.154 35 G CA 0.877 46.010 45.100 0.054 0.000 0.767 35 G HN 0.649 nan 8.290 nan 0.000 0.552 36 A N 0.144 123.034 122.820 0.116 0.000 1.930 36 A HA 0.026 4.346 4.320 0.000 0.000 0.217 36 A C 2.527 180.171 177.584 0.100 0.000 1.175 36 A CA 2.343 54.471 52.037 0.152 0.000 0.627 36 A CB -0.847 18.346 19.000 0.322 0.000 0.815 36 A HN 0.292 nan 8.150 nan 0.000 0.443 37 T N 0.645 115.232 114.554 0.055 0.000 2.708 37 T HA -0.112 4.238 4.350 0.000 0.000 0.266 37 T C 1.789 176.522 174.700 0.055 0.000 1.037 37 T CA 1.519 63.640 62.100 0.035 0.000 1.146 37 T CB -0.398 68.465 68.868 -0.008 0.000 0.865 37 T HN 0.374 nan 8.240 nan 0.000 0.435 38 L N 0.849 122.101 121.223 0.049 0.000 2.083 38 L HA -0.117 4.223 4.340 0.000 0.000 0.209 38 L C 2.499 179.413 176.870 0.074 0.000 1.083 38 L CA 1.064 55.938 54.840 0.056 0.000 0.752 38 L CB -0.584 41.498 42.059 0.039 0.000 0.899 38 L HN 0.190 nan 8.230 nan 0.000 0.433 39 D N -0.243 120.200 120.400 0.072 0.000 2.117 39 D HA -0.154 4.486 4.640 0.000 0.000 0.197 39 D C 2.315 178.661 176.300 0.076 0.000 0.987 39 D CA 1.201 55.243 54.000 0.070 0.000 0.829 39 D CB -0.131 40.711 40.800 0.069 0.000 0.961 39 D HN 0.113 nan 8.370 nan 0.000 0.460 40 V N 1.588 121.553 119.914 0.085 0.000 2.261 40 V HA -0.229 3.891 4.120 0.000 0.000 0.246 40 V C 2.596 178.760 176.094 0.117 0.000 1.047 40 V CA 1.821 64.174 62.300 0.089 0.000 1.015 40 V CB -0.868 31.010 31.823 0.092 0.000 0.642 40 V HN 0.174 nan 8.190 nan 0.000 0.446 41 A N -0.013 122.903 122.820 0.159 0.000 1.940 41 A HA -0.261 4.059 4.320 0.000 0.000 0.219 41 A C 2.334 180.082 177.584 0.273 0.000 1.176 41 A CA 1.997 54.204 52.037 0.284 0.000 0.631 41 A CB -0.539 18.604 19.000 0.238 0.000 0.814 41 A HN 0.541 nan 8.150 nan 0.000 0.446 42 R N -0.654 119.945 120.500 0.164 0.000 2.189 42 R HA -0.066 4.274 4.340 0.000 0.000 0.218 42 R C 1.868 178.217 176.300 0.081 0.000 1.074 42 R CA 1.259 57.438 56.100 0.131 0.000 0.991 42 R CB -0.150 30.204 30.300 0.090 0.000 0.883 42 R HN 0.705 nan 8.270 nan 0.000 0.457 43 Q N -0.512 119.321 119.800 0.054 0.000 2.425 43 Q HA 0.137 4.477 4.340 0.000 0.000 0.204 43 Q C 1.592 177.564 176.000 -0.045 0.000 0.933 43 Q CA 0.548 56.358 55.803 0.011 0.000 0.939 43 Q CB 0.572 29.319 28.738 0.015 0.000 1.044 43 Q HN 0.268 nan 8.270 nan 0.000 0.513 44 A N 0.594 123.354 122.820 -0.101 0.000 2.123 44 A HA 0.268 4.588 4.320 0.000 0.000 0.214 44 A C 1.565 178.914 177.584 -0.390 0.000 1.152 44 A CA 0.901 52.760 52.037 -0.298 0.000 0.728 44 A CB -0.201 18.480 19.000 -0.531 0.000 0.814 44 A HN 0.424 nan 8.150 nan 0.000 0.464 45 G N -1.837 106.807 108.800 -0.261 0.000 2.130 45 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 45 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 45 G C -0.142 174.672 174.900 -0.142 0.000 0.999 45 G CA -0.156 44.843 45.100 -0.167 0.000 0.686 45 G HN 0.243 nan 8.290 nan 0.000 0.515 46 F N 1.321 121.301 119.950 0.050 0.000 2.518 46 F HA 0.268 4.795 4.527 0.000 0.000 0.359 46 F C 1.631 177.459 175.800 0.047 0.000 1.118 46 F CA -0.081 57.955 58.000 0.061 0.000 1.287 46 F CB 0.554 39.596 39.000 0.069 0.000 1.132 46 F HN 0.070 nan 8.300 nan 0.000 0.587 47 D N 0.495 121.051 120.400 0.260 0.000 2.234 47 D HA -0.114 4.526 4.640 0.000 0.000 0.205 47 D C 0.550 176.925 176.300 0.126 0.000 0.962 47 D CA 1.096 55.179 54.000 0.139 0.000 0.855 47 D CB 0.393 41.243 40.800 0.082 0.000 0.951 47 D HN 0.546 nan 8.370 nan 0.000 0.500 48 Q N 0.298 120.189 119.800 0.152 0.000 2.353 48 Q HA 0.404 4.744 4.340 0.000 0.000 0.275 48 Q C -2.249 173.767 176.000 0.028 0.000 1.029 48 Q CA -0.750 55.107 55.803 0.089 0.000 0.848 48 Q CB 2.074 30.862 28.738 0.083 0.000 1.390 48 Q HN -0.024 nan 8.270 nan 0.000 0.401 49 L N 4.854 126.078 121.223 0.001 0.000 2.376 49 L HA 0.614 4.954 4.340 0.000 0.000 0.275 49 L C -1.708 175.123 176.870 -0.066 0.000 0.987 49 L CA -0.282 54.511 54.840 -0.078 0.000 0.828 49 L CB 1.705 43.760 42.059 -0.006 0.000 1.249 49 L HN 0.711 nan 8.230 nan 0.000 0.409 50 I N 5.310 125.816 120.570 -0.106 0.000 2.412 50 I HA 0.426 4.596 4.170 0.000 0.000 0.296 50 I C -1.026 175.041 176.117 -0.084 0.000 0.987 50 I CA -0.822 60.428 61.300 -0.083 0.000 1.180 50 I CB 1.911 39.853 38.000 -0.095 0.000 1.340 50 I HN 0.456 nan 8.210 nan 0.000 0.455 51 L N 6.515 127.700 121.223 -0.063 0.000 2.333 51 L HA 0.565 4.905 4.340 0.000 0.000 0.280 51 L C 0.002 176.836 176.870 -0.060 0.000 1.004 51 L CA 0.038 54.843 54.840 -0.058 0.000 0.820 51 L CB 1.812 43.847 42.059 -0.041 0.000 1.247 51 L HN 0.702 nan 8.230 nan 0.000 0.416 52 T N 3.484 117.999 114.554 -0.066 0.000 2.867 52 T HA 0.773 5.124 4.350 0.000 0.000 0.282 52 T C -0.351 174.313 174.700 -0.060 0.000 1.000 52 T CA -0.633 61.428 62.100 -0.065 0.000 1.042 52 T CB 0.958 69.782 68.868 -0.073 0.000 0.973 52 T HN 0.548 nan 8.240 nan 0.000 0.465 53 L N 1.790 122.980 121.223 -0.056 0.000 2.350 53 L HA 0.787 5.127 4.340 0.000 0.000 0.260 53 L C 0.804 177.643 176.870 -0.053 0.000 1.015 53 L CA -1.108 53.700 54.840 -0.053 0.000 0.821 53 L CB 2.321 44.354 42.059 -0.045 0.000 1.370 53 L HN 0.966 nan 8.230 nan 0.000 0.416 54 G N -0.472 108.296 108.800 -0.053 0.000 3.341 54 G HA2 0.375 4.336 3.960 0.000 0.000 0.177 54 G HA3 0.375 4.336 3.960 0.000 0.000 0.177 54 G C 0.879 175.753 174.900 -0.045 0.000 1.236 54 G CA 0.265 45.335 45.100 -0.051 0.000 0.888 54 G HN 0.730 nan 8.290 nan 0.000 0.644 55 G N 0.239 109.013 108.800 -0.044 0.000 2.462 55 G HA2 0.110 4.070 3.960 0.000 0.000 0.220 55 G HA3 0.110 4.070 3.960 0.000 0.000 0.220 55 G C 1.577 176.455 174.900 -0.036 0.000 1.121 55 G CA 1.704 46.782 45.100 -0.038 0.000 0.758 55 G HN 0.965 nan 8.290 nan 0.000 0.559 56 A N 0.388 123.183 122.820 -0.042 0.000 2.238 56 A HA 0.637 4.958 4.320 0.000 0.000 0.208 56 A C 2.489 180.053 177.584 -0.034 0.000 1.177 56 A CA 1.261 53.274 52.037 -0.039 0.000 0.804 56 A CB -0.295 18.676 19.000 -0.049 0.000 0.823 56 A HN 0.568 nan 8.150 nan 0.000 0.482 57 A N 0.239 123.039 122.820 -0.033 0.000 1.892 57 A HA -0.167 4.153 4.320 0.000 0.000 0.218 57 A C 2.452 180.022 177.584 -0.023 0.000 1.188 57 A CA 2.321 54.340 52.037 -0.030 0.000 0.631 57 A CB -0.947 18.035 19.000 -0.030 0.000 0.822 57 A HN 0.478 nan 8.150 nan 0.000 0.447 58 S N -0.032 115.656 115.700 -0.021 0.000 2.359 58 S HA -0.099 4.371 4.470 0.000 0.000 0.224 58 S C 2.333 176.925 174.600 -0.014 0.000 1.035 58 S CA 1.417 59.608 58.200 -0.016 0.000 1.018 58 S CB -0.654 62.537 63.200 -0.015 0.000 0.876 58 S HN 0.866 nan 8.310 nan 0.000 0.448 59 A N 1.120 123.930 122.820 -0.016 0.000 1.908 59 A HA -0.062 4.258 4.320 0.000 0.000 0.218 59 A C 2.381 179.956 177.584 -0.014 0.000 1.181 59 A CA 1.643 53.671 52.037 -0.015 0.000 0.627 59 A CB -0.942 18.047 19.000 -0.018 0.000 0.818 59 A HN 0.345 nan 8.150 nan 0.000 0.445 60 V N -0.092 119.811 119.914 -0.019 0.000 2.307 60 V HA -0.245 3.875 4.120 0.000 0.000 0.245 60 V C 2.639 178.726 176.094 -0.011 0.000 1.045 60 V CA 2.136 64.426 62.300 -0.017 0.000 1.024 60 V CB -0.788 31.021 31.823 -0.024 0.000 0.651 60 V HN 0.517 nan 8.190 nan 0.000 0.449 61 R N 0.155 120.648 120.500 -0.012 0.000 2.091 61 R HA -0.159 4.181 4.340 0.000 0.000 0.238 61 R C 2.327 178.624 176.300 -0.005 0.000 1.136 61 R CA 1.597 57.692 56.100 -0.009 0.000 0.959 61 R CB -0.592 29.702 30.300 -0.010 0.000 0.856 61 R HN 0.534 nan 8.270 nan 0.000 0.437 62 A N 0.395 123.212 122.820 -0.005 0.000 2.066 62 A HA 0.035 4.355 4.320 0.000 0.000 0.218 62 A C 1.984 179.568 177.584 0.000 0.000 1.157 62 A CA 1.491 53.526 52.037 -0.002 0.000 0.670 62 A CB -0.089 18.909 19.000 -0.003 0.000 0.804 62 A HN 0.393 nan 8.150 nan 0.000 0.453 63 A N -1.749 121.072 122.820 0.001 0.000 2.288 63 A HA 0.632 4.952 4.320 0.000 0.000 0.216 63 A C 0.636 178.225 177.584 0.008 0.000 1.199 63 A CA 0.115 52.154 52.037 0.005 0.000 0.891 63 A CB 0.096 19.099 19.000 0.004 0.000 0.923 63 A HN 0.426 nan 8.150 nan 0.000 0.500 64 M N -0.304 119.300 119.600 0.006 0.000 2.378 64 M HA 0.552 5.032 4.480 0.000 0.000 0.289 64 M C -0.743 175.562 176.300 0.008 0.000 1.136 64 M CA -0.469 54.836 55.300 0.009 0.000 0.917 64 M CB 2.338 34.943 32.600 0.008 0.000 1.669 64 M HN 0.106 nan 8.290 nan 0.000 0.461 65 A N 3.251 126.078 122.820 0.011 0.000 2.366 65 A HA 0.679 4.999 4.320 0.000 0.000 0.272 65 A C -0.017 177.573 177.584 0.012 0.000 1.135 65 A CA -0.335 51.708 52.037 0.011 0.000 0.804 65 A CB -0.024 18.984 19.000 0.013 0.000 1.064 65 A HN 0.973 nan 8.150 nan 0.000 0.499 66 L N 1.899 123.128 121.223 0.009 0.000 3.267 66 L HA 0.188 4.528 4.340 0.000 0.000 0.289 66 L C -0.594 176.282 176.870 0.010 0.000 1.260 66 L CA -0.538 54.307 54.840 0.008 0.000 1.034 66 L CB -0.038 42.021 42.059 0.001 0.000 1.413 66 L HN 0.778 nan 8.230 nan 0.000 0.594 67 D N 0.080 120.488 120.400 0.013 0.000 2.443 67 D HA 0.311 4.951 4.640 0.000 0.000 0.239 67 D C 1.470 177.783 176.300 0.021 0.000 1.136 67 D CA 0.638 54.647 54.000 0.015 0.000 0.879 67 D CB 0.715 41.525 40.800 0.016 0.000 1.195 67 D HN 0.192 nan 8.370 nan 0.000 0.443 68 G N 1.154 109.968 108.800 0.023 0.000 2.284 68 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 68 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 68 G C 0.542 175.460 174.900 0.030 0.000 0.997 68 G CA 0.820 45.938 45.100 0.030 0.000 0.621 68 G HN 1.202 nan 8.290 nan 0.000 0.534 69 T N -1.228 113.338 114.554 0.021 0.000 2.875 69 T HA 0.536 4.886 4.350 0.000 0.000 0.284 69 T C -0.601 174.099 174.700 0.001 0.000 0.995 69 T CA 0.131 62.237 62.100 0.010 0.000 1.060 69 T CB 2.166 71.036 68.868 0.004 0.000 0.967 69 T HN 0.105 nan 8.240 nan 0.000 0.476 70 D N 2.758 123.153 120.400 -0.008 0.000 2.347 70 D HA 0.318 4.958 4.640 0.000 0.000 0.235 70 D C -0.454 175.830 176.300 -0.026 0.000 1.149 70 D CA -0.455 53.537 54.000 -0.013 0.000 0.850 70 D CB 0.827 41.620 40.800 -0.013 0.000 1.061 70 D HN 0.422 nan 8.370 nan 0.000 0.487 71 V N 4.400 124.300 119.914 -0.023 0.000 2.432 71 V HA 0.321 4.441 4.120 0.000 0.000 0.275 71 V C 0.307 176.380 176.094 -0.035 0.000 1.043 71 V CA -0.693 61.590 62.300 -0.030 0.000 0.925 71 V CB 1.576 33.385 31.823 -0.023 0.000 0.985 71 V HN 0.326 nan 8.190 nan 0.000 0.466 72 V N 5.717 125.605 119.914 -0.044 0.000 2.495 72 V HA 0.500 4.620 4.120 0.000 0.000 0.298 72 V C -0.210 175.855 176.094 -0.048 0.000 1.031 72 V CA -0.591 61.680 62.300 -0.048 0.000 0.871 72 V CB 2.051 33.838 31.823 -0.060 0.000 0.988 72 V HN 0.605 nan 8.190 nan 0.000 0.432 73 V N 5.489 125.376 119.914 -0.044 0.000 2.459 73 V HA 0.652 4.772 4.120 0.000 0.000 0.295 73 V C -0.102 175.964 176.094 -0.047 0.000 1.029 73 V CA -0.546 61.728 62.300 -0.043 0.000 0.874 73 V CB 1.857 33.658 31.823 -0.036 0.000 0.985 73 V HN 0.764 nan 8.190 nan 0.000 0.438 74 V N 1.327 121.211 119.914 -0.050 0.000 2.960 74 V HA 0.681 4.801 4.120 0.000 0.000 0.315 74 V C -0.251 175.814 176.094 -0.048 0.000 1.087 74 V CA -0.918 61.351 62.300 -0.052 0.000 0.982 74 V CB 1.896 33.682 31.823 -0.062 0.000 1.039 74 V HN 0.841 nan 8.190 nan 0.000 0.437 75 E N 1.424 121.597 120.200 -0.046 0.000 2.366 75 E HA 0.221 4.571 4.350 0.000 0.000 0.266 75 E C -0.886 175.687 176.600 -0.045 0.000 1.051 75 E CA -0.549 55.826 56.400 -0.041 0.000 0.884 75 E CB 0.647 30.325 29.700 -0.036 0.000 1.006 75 E HN 0.740 nan 8.360 nan 0.000 0.417 76 D N 1.188 121.563 120.400 -0.041 0.000 2.400 76 D HA 0.076 4.716 4.640 0.000 0.000 0.238 76 D C -0.069 176.209 176.300 -0.037 0.000 1.157 76 D CA 0.032 54.008 54.000 -0.041 0.000 0.889 76 D CB 0.898 41.676 40.800 -0.038 0.000 1.199 76 D HN 0.166 nan 8.370 nan 0.000 0.436 77 V N -2.444 117.449 119.914 -0.036 0.000 2.881 77 V HA 0.641 4.761 4.120 0.000 0.000 0.316 77 V C 1.266 177.352 176.094 -0.014 0.000 1.070 77 V CA -0.271 62.014 62.300 -0.025 0.000 0.976 77 V CB 1.049 32.854 31.823 -0.030 0.000 1.038 77 V HN 0.610 nan 8.190 nan 0.000 0.446 78 E N 1.090 121.289 120.200 -0.003 0.000 2.106 78 E HA 0.140 4.490 4.350 0.000 0.000 0.192 78 E C 1.364 177.965 176.600 0.002 0.000 0.984 78 E CA 1.706 58.106 56.400 -0.001 0.000 0.806 78 E CB -0.258 29.444 29.700 0.004 0.000 0.750 78 E HN 1.519 nan 8.360 nan 0.000 0.458 79 R N -0.921 119.588 120.500 0.015 0.000 2.513 79 R HA 0.669 5.009 4.340 0.000 0.000 0.301 79 R C 1.084 177.400 176.300 0.026 0.000 0.968 79 R CA 0.482 56.593 56.100 0.018 0.000 0.872 79 R CB 0.197 30.512 30.300 0.024 0.000 1.177 79 R HN 1.600 nan 8.270 nan 0.000 0.444 80 G N 0.164 108.971 108.800 0.010 0.000 2.552 80 G HA2 -0.184 3.776 3.960 0.000 0.000 0.265 80 G HA3 -0.184 3.776 3.960 0.000 0.000 0.265 80 G C 0.282 175.180 174.900 -0.004 0.000 1.234 80 G CA 0.201 45.307 45.100 0.010 0.000 0.944 80 G HN 1.470 nan 8.290 nan 0.000 0.568 81 C N 1.240 120.539 119.300 -0.000 0.000 2.366 81 C HA 0.836 5.297 4.460 0.000 0.000 0.345 81 C C 1.363 176.323 174.990 -0.050 0.000 1.209 81 C CA 0.297 59.300 59.018 -0.026 0.000 2.050 81 C CB 0.515 28.242 27.740 -0.022 0.000 2.359 81 C HN 1.430 nan 8.230 nan 0.000 0.527 82 A N 1.843 124.623 122.820 -0.067 0.000 2.366 82 A HA 0.556 4.876 4.320 0.000 0.000 0.250 82 A C 0.499 178.019 177.584 -0.107 0.000 1.099 82 A CA 0.051 52.032 52.037 -0.095 0.000 0.794 82 A CB 0.070 19.022 19.000 -0.080 0.000 1.056 82 A HN 1.361 nan 8.150 nan 0.000 0.499 83 A N 0.770 123.510 122.820 -0.133 0.000 3.094 83 A HA 0.463 4.783 4.320 0.000 0.000 0.288 83 A C 1.248 178.770 177.584 -0.103 0.000 1.519 83 A CA 0.310 52.272 52.037 -0.124 0.000 1.227 83 A CB -0.885 18.024 19.000 -0.153 0.000 1.175 83 A HN 1.511 nan 8.150 nan 0.000 0.568 84 S N 1.528 117.173 115.700 -0.091 0.000 2.425 84 S HA -0.093 4.377 4.470 0.000 0.000 0.225 84 S C 1.710 176.250 174.600 -0.100 0.000 1.024 84 S CA 0.909 59.056 58.200 -0.088 0.000 0.951 84 S CB -0.422 62.730 63.200 -0.079 0.000 0.796 84 S HN 0.645 nan 8.310 nan 0.000 0.498 85 L N 2.531 123.691 121.223 -0.105 0.000 2.083 85 L HA 0.091 4.431 4.340 0.000 0.000 0.209 85 L C 2.644 179.416 176.870 -0.164 0.000 1.083 85 L CA 1.880 56.638 54.840 -0.136 0.000 0.752 85 L CB -1.007 40.970 42.059 -0.137 0.000 0.899 85 L HN 0.386 nan 8.230 nan 0.000 0.433 86 R N -0.492 119.924 120.500 -0.140 0.000 2.113 86 R HA -0.192 4.148 4.340 0.000 0.000 0.244 86 R C 2.090 178.313 176.300 -0.128 0.000 1.142 86 R CA 2.659 58.679 56.100 -0.133 0.000 0.953 86 R CB -0.486 29.751 30.300 -0.104 0.000 0.860 86 R HN 0.505 nan 8.270 nan 0.000 0.438 87 V N -2.375 117.472 119.914 -0.112 0.000 2.719 87 V HA 0.141 4.261 4.120 0.000 0.000 0.252 87 V C 2.267 178.296 176.094 -0.108 0.000 1.065 87 V CA 1.268 63.509 62.300 -0.097 0.000 1.086 87 V CB -0.642 31.134 31.823 -0.079 0.000 0.700 87 V HN 0.365 nan 8.190 nan 0.000 0.467 88 A N 1.038 123.782 122.820 -0.128 0.000 1.902 88 A HA -0.018 4.302 4.320 0.000 0.000 0.217 88 A C 2.223 179.698 177.584 -0.182 0.000 1.181 88 A CA 2.004 53.957 52.037 -0.140 0.000 0.623 88 A CB -0.691 18.221 19.000 -0.147 0.000 0.818 88 A HN 0.549 nan 8.150 nan 0.000 0.443 89 L N -0.649 120.428 121.223 -0.244 0.000 2.081 89 L HA -0.264 4.076 4.340 0.000 0.000 0.212 89 L C 3.026 179.773 176.870 -0.205 0.000 1.080 89 L CA 1.085 55.720 54.840 -0.341 0.000 0.754 89 L CB -0.552 41.261 42.059 -0.410 0.000 0.893 89 L HN 0.460 nan 8.230 nan 0.000 0.433 90 A N -0.387 122.352 122.820 -0.135 0.000 2.024 90 A HA -0.166 4.154 4.320 0.000 0.000 0.220 90 A C 2.220 179.762 177.584 -0.069 0.000 1.164 90 A CA 1.303 53.291 52.037 -0.083 0.000 0.643 90 A CB -0.300 18.659 19.000 -0.069 0.000 0.806 90 A HN 0.299 nan 8.150 nan 0.000 0.451 91 R N -0.679 119.772 120.500 -0.080 0.000 2.254 91 R HA 0.154 4.494 4.340 0.000 0.000 0.195 91 R C 0.236 176.514 176.300 -0.036 0.000 0.957 91 R CA 0.023 56.090 56.100 -0.056 0.000 1.024 91 R CB -0.887 29.379 30.300 -0.056 0.000 0.952 91 R HN 0.327 nan 8.270 nan 0.000 0.484 92 V N 3.718 123.602 119.914 -0.050 0.000 2.557 92 V HA -0.094 4.026 4.120 0.000 0.000 0.301 92 V C 0.983 177.131 176.094 0.089 0.000 1.026 92 V CA -0.052 62.256 62.300 0.013 0.000 1.137 92 V CB -0.045 31.757 31.823 -0.035 0.000 0.917 92 V HN 0.289 nan 8.190 nan 0.000 0.484 93 H N 8.377 127.477 119.070 0.050 0.000 3.001 93 H HA 0.022 4.578 4.556 0.000 0.000 0.334 93 H C -1.612 173.767 175.328 0.084 0.000 1.034 93 H CA -1.284 54.800 56.048 0.061 0.000 1.420 93 H CB 1.450 31.250 29.762 0.063 0.000 1.405 93 H HN 0.411 nan 8.280 nan 0.000 0.593 94 P HA -0.099 nan 4.420 nan 0.000 0.219 94 P C 1.132 178.589 177.300 0.262 0.000 1.146 94 P CA 1.447 64.630 63.100 0.138 0.000 0.808 94 P CB 0.169 31.879 31.700 0.016 0.000 0.779 95 R N -0.753 120.047 120.500 0.501 0.000 2.236 95 R HA 0.208 4.548 4.340 0.000 0.000 0.208 95 R C 0.897 177.295 176.300 0.164 0.000 1.036 95 R CA 0.001 56.244 56.100 0.238 0.000 1.001 95 R CB -0.310 30.046 30.300 0.094 0.000 0.896 95 R HN 0.112 nan 8.270 nan 0.000 0.464 96 A N 1.145 124.096 122.820 0.217 0.000 2.520 96 A HA 0.043 4.363 4.320 0.000 0.000 0.245 96 A C 1.099 178.791 177.584 0.178 0.000 1.072 96 A CA 0.239 52.400 52.037 0.205 0.000 0.761 96 A CB 0.274 19.422 19.000 0.247 0.000 1.004 96 A HN 0.363 nan 8.150 nan 0.000 0.499 97 T N -0.026 114.644 114.554 0.194 0.000 3.086 97 T HA 0.507 4.857 4.350 0.000 0.000 0.250 97 T C 0.746 175.490 174.700 0.073 0.000 1.074 97 T CA 0.486 62.670 62.100 0.140 0.000 0.988 97 T CB -0.115 68.879 68.868 0.211 0.000 0.988 97 T HN 1.832 nan 8.240 nan 0.000 0.530 98 G N 1.217 110.060 108.800 0.071 0.000 2.342 98 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 98 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 98 G C -1.950 172.883 174.900 -0.112 0.000 1.313 98 G CA -0.689 44.192 45.100 -0.364 0.000 0.830 98 G HN 0.700 nan 8.290 nan 0.000 0.506 99 I N -2.309 118.097 120.570 -0.274 0.000 2.785 99 I HA 0.854 5.024 4.170 0.000 0.000 0.302 99 I C -0.845 175.329 176.117 0.095 0.000 1.069 99 I CA -1.449 59.851 61.300 -0.000 0.000 1.045 99 I CB 2.326 40.322 38.000 -0.005 0.000 1.236 99 I HN 0.321 nan 8.210 nan 0.000 0.429 100 V N 4.953 125.018 119.914 0.252 0.000 2.370 100 V HA 0.355 4.475 4.120 0.000 0.000 0.279 100 V C -0.225 175.979 176.094 0.184 0.000 1.029 100 V CA -0.503 62.001 62.300 0.340 0.000 0.870 100 V CB 1.328 33.475 31.823 0.540 0.000 0.984 100 V HN 0.531 nan 8.190 nan 0.000 0.451 101 L N 7.017 128.406 121.223 0.276 0.000 2.275 101 L HA 0.662 5.002 4.340 0.000 0.000 0.288 101 L C -0.274 176.720 176.870 0.206 0.000 1.046 101 L CA 0.361 55.350 54.840 0.248 0.000 0.805 101 L CB 1.116 43.449 42.059 0.457 0.000 1.193 101 L HN 0.635 nan 8.230 nan 0.000 0.426 102 M N 5.228 124.877 119.600 0.083 0.000 2.530 102 M HA 0.514 4.994 4.480 0.000 0.000 0.307 102 M C -1.180 175.050 176.300 -0.118 0.000 1.161 102 M CA -0.474 54.830 55.300 0.007 0.000 0.903 102 M CB 2.214 34.834 32.600 0.034 0.000 1.711 102 M HN 0.349 nan 8.290 nan 0.000 0.451 103 L N 0.719 121.797 121.223 -0.242 0.000 2.322 103 L HA 0.497 4.837 4.340 0.000 0.000 0.279 103 L C 1.301 178.073 176.870 -0.163 0.000 1.036 103 L CA -0.467 54.216 54.840 -0.262 0.000 0.807 103 L CB 1.409 43.218 42.059 -0.416 0.000 1.226 103 L HN 1.013 nan 8.230 nan 0.000 0.433 104 G N 0.552 109.271 108.800 -0.135 0.000 2.471 104 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 104 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 104 G C 0.692 175.527 174.900 -0.109 0.000 1.125 104 G CA 0.538 45.577 45.100 -0.101 0.000 0.775 104 G HN 0.836 nan 8.290 nan 0.000 0.548 105 D N -0.657 119.661 120.400 -0.138 0.000 2.427 105 D HA 0.067 4.707 4.640 0.000 0.000 0.224 105 D C 0.703 176.910 176.300 -0.155 0.000 1.157 105 D CA -0.206 53.708 54.000 -0.145 0.000 0.828 105 D CB -0.081 40.630 40.800 -0.150 0.000 0.974 105 D HN 0.260 nan 8.370 nan 0.000 0.498 106 Q N 1.055 120.767 119.800 -0.147 0.000 2.851 106 Q HA 0.199 4.539 4.340 0.000 0.000 0.331 106 Q C -1.887 174.053 176.000 -0.100 0.000 0.979 106 Q CA -1.495 54.228 55.803 -0.134 0.000 0.955 106 Q CB 1.739 30.394 28.738 -0.139 0.000 1.298 106 Q HN 0.150 nan 8.270 nan 0.000 0.432 107 P HA -0.130 nan 4.420 nan 0.000 0.237 107 P C 0.527 177.817 177.300 -0.017 0.000 1.178 107 P CA 0.806 63.851 63.100 -0.092 0.000 0.766 107 P CB 0.476 32.034 31.700 -0.236 0.000 0.876 108 Q N -0.355 119.424 119.800 -0.036 0.000 2.451 108 Q HA 0.072 4.412 4.340 0.000 0.000 0.206 108 Q C 0.449 176.479 176.000 0.050 0.000 0.947 108 Q CA -0.076 55.741 55.803 0.022 0.000 0.937 108 Q CB 0.004 28.738 28.738 -0.005 0.000 1.025 108 Q HN 0.094 nan 8.270 nan 0.000 0.511 109 V N 1.910 121.855 119.914 0.052 0.000 2.617 109 V HA -0.022 4.098 4.120 0.000 0.000 0.304 109 V C 0.375 176.528 176.094 0.098 0.000 1.040 109 V CA -0.022 62.336 62.300 0.097 0.000 1.149 109 V CB 0.413 32.299 31.823 0.106 0.000 0.914 109 V HN 0.220 nan 8.190 nan 0.000 0.487 110 A N 7.216 130.100 122.820 0.107 0.000 2.331 110 A HA 0.603 4.923 4.320 0.000 0.000 0.283 110 A C -1.188 176.437 177.584 0.068 0.000 1.142 110 A CA -1.459 50.628 52.037 0.083 0.000 0.812 110 A CB 0.484 19.531 19.000 0.078 0.000 1.074 110 A HN 0.704 nan 8.150 nan 0.000 0.497 111 P HA -0.193 nan 4.420 nan 0.000 0.217 111 P C 1.506 178.810 177.300 0.007 0.000 1.148 111 P CA 2.125 65.241 63.100 0.027 0.000 0.828 111 P CB 0.178 31.888 31.700 0.017 0.000 0.783 112 A N -1.098 121.730 122.820 0.014 0.000 1.969 112 A HA -0.141 4.179 4.320 0.000 0.000 0.218 112 A C 2.184 179.770 177.584 0.004 0.000 1.169 112 A CA 2.090 54.128 52.037 0.002 0.000 0.635 112 A CB -1.728 17.277 19.000 0.008 0.000 0.810 112 A HN 0.162 nan 8.150 nan 0.000 0.445 113 T N 0.612 115.184 114.554 0.030 0.000 2.777 113 T HA -0.057 4.293 4.350 0.000 0.000 0.266 113 T C 1.808 176.532 174.700 0.039 0.000 1.040 113 T CA 1.380 63.502 62.100 0.037 0.000 1.141 113 T CB -0.379 68.537 68.868 0.080 0.000 0.868 113 T HN 0.385 nan 8.240 nan 0.000 0.444 114 L N 0.438 121.691 121.223 0.049 0.000 2.042 114 L HA -0.110 4.230 4.340 0.000 0.000 0.210 114 L C 2.903 179.745 176.870 -0.047 0.000 1.076 114 L CA 1.457 56.320 54.840 0.039 0.000 0.749 114 L CB -0.555 41.521 42.059 0.028 0.000 0.893 114 L HN 0.172 nan 8.230 nan 0.000 0.432 115 R N -0.353 120.105 120.500 -0.070 0.000 2.081 115 R HA -0.105 4.235 4.340 0.000 0.000 0.235 115 R C 2.502 178.760 176.300 -0.071 0.000 1.131 115 R CA 1.071 57.115 56.100 -0.093 0.000 0.960 115 R CB -0.215 30.038 30.300 -0.079 0.000 0.856 115 R HN 0.348 nan 8.270 nan 0.000 0.436 116 R N 0.429 120.900 120.500 -0.049 0.000 2.073 116 R HA -0.094 4.246 4.340 0.000 0.000 0.234 116 R C 2.363 178.625 176.300 -0.064 0.000 1.134 116 R CA 1.258 57.325 56.100 -0.054 0.000 0.952 116 R CB -0.418 29.856 30.300 -0.044 0.000 0.850 116 R HN 0.247 nan 8.270 nan 0.000 0.433 117 I N 0.963 121.516 120.570 -0.029 0.000 2.394 117 I HA -0.238 3.932 4.170 0.000 0.000 0.251 117 I C 2.028 178.109 176.117 -0.060 0.000 1.136 117 I CA 1.149 62.438 61.300 -0.019 0.000 1.425 117 I CB 0.076 38.127 38.000 0.084 0.000 1.079 117 I HN 0.143 nan 8.210 nan 0.000 0.425 118 I N 0.546 121.095 120.570 -0.035 0.000 2.286 118 I HA -0.312 3.858 4.170 0.000 0.000 0.248 118 I C 2.081 178.108 176.117 -0.151 0.000 1.115 118 I CA 1.580 62.845 61.300 -0.059 0.000 1.392 118 I CB -0.465 37.486 38.000 -0.083 0.000 1.065 118 I HN 0.310 nan 8.210 nan 0.000 0.418 119 D N 0.554 120.871 120.400 -0.137 0.000 2.077 119 D HA -0.146 4.494 4.640 0.000 0.000 0.196 119 D C 2.052 178.238 176.300 -0.190 0.000 0.986 119 D CA 1.885 55.801 54.000 -0.140 0.000 0.829 119 D CB 0.150 40.888 40.800 -0.103 0.000 0.983 119 D HN 0.216 nan 8.370 nan 0.000 0.453 120 V N -2.230 117.564 119.914 -0.200 0.000 3.174 120 V HA 0.370 4.490 4.120 0.000 0.000 0.254 120 V C 2.206 178.090 176.094 -0.350 0.000 1.120 120 V CA 0.983 63.151 62.300 -0.219 0.000 1.114 120 V CB -0.522 31.210 31.823 -0.152 0.000 0.756 120 V HN 0.173 nan 8.190 nan 0.000 0.467 121 G N 1.525 110.035 108.800 -0.484 0.000 2.476 121 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 121 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 121 G C -0.058 173.941 174.900 -1.501 0.000 1.164 121 G CA 1.474 46.026 45.100 -0.913 0.000 0.768 121 G HN 0.592 nan 8.290 nan 0.000 0.560 122 P HA 0.033 nan 4.420 nan 0.000 0.223 122 P C 1.439 178.544 177.300 -0.325 0.000 1.144 122 P CA 1.452 64.003 63.100 -0.916 0.000 0.783 122 P CB -0.005 31.381 31.700 -0.522 0.000 0.771 123 A N -0.941 121.697 122.820 -0.303 0.000 2.327 123 A HA 0.227 4.548 4.320 0.000 0.000 0.228 123 A C 0.834 178.365 177.584 -0.089 0.000 1.275 123 A CA 0.545 52.497 52.037 -0.142 0.000 0.875 123 A CB -0.955 17.968 19.000 -0.128 0.000 0.925 123 A HN 0.273 nan 8.150 nan 0.000 0.493 124 T N -5.106 109.399 114.554 -0.081 0.000 2.901 124 T HA 0.491 4.841 4.350 0.000 0.000 0.293 124 T C 0.449 175.291 174.700 0.238 0.000 1.084 124 T CA -0.059 62.061 62.100 0.033 0.000 1.008 124 T CB 1.775 70.632 68.868 -0.018 0.000 1.170 124 T HN 0.163 nan 8.240 nan 0.000 0.509 125 E N 0.405 120.710 120.200 0.176 0.000 2.060 125 E HA 0.235 4.585 4.350 0.000 0.000 0.189 125 E C 0.057 176.744 176.600 0.146 0.000 0.974 125 E CA 0.548 57.052 56.400 0.174 0.000 0.808 125 E CB 0.188 29.953 29.700 0.109 0.000 0.768 125 E HN 0.672 nan 8.360 nan 0.000 0.453 126 I N 1.082 121.697 120.570 0.074 0.000 2.619 126 I HA 0.331 4.501 4.170 0.000 0.000 0.292 126 I C -0.724 175.366 176.117 -0.045 0.000 1.100 126 I CA -0.748 60.499 61.300 -0.088 0.000 1.043 126 I CB 2.145 40.002 38.000 -0.238 0.000 1.239 126 I HN 0.086 nan 8.210 nan 0.000 0.420 127 M N 7.071 126.643 119.600 -0.048 0.000 2.393 127 M HA 0.704 5.184 4.480 0.000 0.000 0.299 127 M C -1.633 174.591 176.300 -0.127 0.000 1.103 127 M CA -0.640 54.620 55.300 -0.065 0.000 0.910 127 M CB 2.316 34.919 32.600 0.005 0.000 1.659 127 M HN 0.460 nan 8.290 nan 0.000 0.445 128 V N 0.771 120.603 119.914 -0.137 0.000 3.046 128 V HA 0.707 4.827 4.120 0.000 0.000 0.316 128 V C -0.762 175.364 176.094 0.053 0.000 1.104 128 V CA -0.832 61.456 62.300 -0.020 0.000 1.006 128 V CB 1.576 33.241 31.823 -0.264 0.000 1.058 128 V HN 1.000 nan 8.190 nan 0.000 0.440 129 C N 2.597 121.994 119.300 0.162 0.000 2.452 129 C HA 0.731 5.191 4.460 0.000 0.000 0.379 129 C C 0.390 175.359 174.990 -0.034 0.000 1.275 129 C CA -0.109 58.888 59.018 -0.036 0.000 2.056 129 C CB 0.301 27.947 27.740 -0.157 0.000 2.506 129 C HN 0.965 nan 8.230 nan 0.000 0.560 130 R N 2.626 123.039 120.500 -0.145 0.000 2.239 130 R HA 0.445 4.786 4.340 0.000 0.000 0.332 130 R C -1.149 175.077 176.300 -0.124 0.000 0.988 130 R CA -0.009 56.065 56.100 -0.043 0.000 0.859 130 R CB -0.326 29.953 30.300 -0.034 0.000 1.148 130 R HN 0.687 nan 8.270 nan 0.000 0.482 131 Y N 1.644 121.999 120.300 0.092 0.000 2.418 131 Y HA 0.364 4.915 4.550 0.000 0.000 0.327 131 Y C 1.686 177.626 175.900 0.068 0.000 1.309 131 Y CA 0.007 58.154 58.100 0.079 0.000 1.423 131 Y CB 0.782 39.296 38.460 0.090 0.000 1.423 131 Y HN 0.665 nan 8.280 nan 0.000 0.532 132 A N 0.130 123.099 122.820 0.247 0.000 2.015 132 A HA -0.153 4.167 4.320 0.000 0.000 0.219 132 A C 1.183 178.847 177.584 0.134 0.000 1.163 132 A CA 1.901 54.026 52.037 0.145 0.000 0.646 132 A CB -0.691 18.379 19.000 0.117 0.000 0.806 132 A HN 0.794 nan 8.150 nan 0.000 0.448 133 D N -2.632 117.864 120.400 0.161 0.000 2.440 133 D HA 0.420 5.060 4.640 0.000 0.000 0.216 133 D C 0.691 177.087 176.300 0.159 0.000 1.150 133 D CA 0.717 54.793 54.000 0.127 0.000 0.832 133 D CB -0.091 40.760 40.800 0.085 0.000 0.992 133 D HN 0.688 nan 8.370 nan 0.000 0.502 134 G N -0.811 108.119 108.800 0.217 0.000 2.346 134 G HA2 0.122 4.082 3.960 0.000 0.000 0.294 134 G HA3 0.122 4.082 3.960 0.000 0.000 0.294 134 G C -1.564 173.547 174.900 0.351 0.000 1.294 134 G CA -0.497 44.755 45.100 0.253 0.000 0.962 134 G HN 0.103 nan 8.290 nan 0.000 0.508 135 V N 0.808 120.958 119.914 0.393 0.000 2.649 135 V HA 0.742 4.862 4.120 0.000 0.000 0.292 135 V C 1.147 177.642 176.094 0.669 0.000 1.055 135 V CA 1.188 63.749 62.300 0.435 0.000 1.023 135 V CB 0.941 32.907 31.823 0.239 0.000 0.992 135 V HN 1.869 nan 8.190 nan 0.000 0.480 136 G N 2.238 111.458 108.800 0.700 0.000 2.649 136 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 136 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 136 G C -1.483 173.718 174.900 0.501 0.000 1.426 136 G CA -0.861 44.627 45.100 0.646 0.000 0.794 136 G HN 0.676 nan 8.290 nan 0.000 0.483 137 H N 0.837 119.940 119.070 0.054 0.000 2.757 137 H HA 0.343 4.899 4.556 0.000 0.000 0.370 137 H C -1.647 173.771 175.328 0.149 0.000 1.172 137 H CA -0.191 55.715 56.048 -0.238 0.000 1.426 137 H CB 0.675 30.215 29.762 -0.370 0.000 1.438 137 H HN 0.283 nan 8.280 nan 0.000 0.612 138 P HA 0.064 nan 4.420 nan 0.000 0.274 138 P C -0.966 176.476 177.300 0.237 0.000 1.237 138 P CA 0.049 63.260 63.100 0.185 0.000 0.793 138 P CB 0.735 32.577 31.700 0.236 0.000 0.977 139 F N 0.270 120.304 119.950 0.140 0.000 2.523 139 F HA 0.442 4.969 4.527 0.000 0.000 0.329 139 F C 0.373 176.175 175.800 0.004 0.000 1.061 139 F CA -1.420 56.547 58.000 -0.055 0.000 0.967 139 F CB 0.949 39.828 39.000 -0.202 0.000 1.218 139 F HN 0.388 nan 8.300 nan 0.000 0.480 140 W N 3.581 124.793 121.300 -0.147 0.000 2.632 140 W HA 0.621 5.281 4.660 0.000 0.000 0.328 140 W C -2.492 173.758 176.519 -0.449 0.000 1.044 140 W CA -1.274 55.996 57.345 -0.125 0.000 1.225 140 W CB 1.556 30.992 29.460 -0.041 0.000 1.396 140 W HN 0.326 nan 8.180 nan 0.000 0.499 141 F N 3.896 123.394 119.950 -0.754 0.000 2.507 141 F HA 0.211 4.738 4.527 0.000 0.000 0.328 141 F C 0.824 175.998 175.800 -1.043 0.000 1.136 141 F CA -0.646 56.964 58.000 -0.650 0.000 0.930 141 F CB 1.901 40.776 39.000 -0.208 0.000 1.166 141 F HN 0.237 nan 8.300 nan 0.000 0.436 142 S N 2.500 117.872 115.700 -0.547 0.000 2.584 142 S HA 0.122 4.592 4.470 0.000 0.000 0.270 142 S C 1.693 175.988 174.600 -0.509 0.000 1.346 142 S CA -0.371 57.619 58.200 -0.349 0.000 1.018 142 S CB 0.768 63.986 63.200 0.030 0.000 0.899 142 S HN 0.839 nan 8.310 nan 0.000 0.542 143 R N 1.632 121.651 120.500 -0.802 0.000 2.139 143 R HA -0.110 4.230 4.340 0.000 0.000 0.243 143 R C 1.791 177.630 176.300 -0.768 0.000 1.145 143 R CA 2.177 57.374 56.100 -1.505 0.000 0.976 143 R CB -0.936 28.826 30.300 -0.896 0.000 0.866 143 R HN 0.772 nan 8.270 nan 0.000 0.449 144 T N -0.070 114.275 114.554 -0.348 0.000 2.849 144 T HA -0.107 4.243 4.350 0.000 0.000 0.270 144 T C 1.383 176.036 174.700 -0.077 0.000 1.066 144 T CA 1.443 63.456 62.100 -0.145 0.000 1.130 144 T CB -0.006 68.833 68.868 -0.048 0.000 0.864 144 T HN 0.371 nan 8.240 nan 0.000 0.481 145 V N -2.051 117.812 119.914 -0.085 0.000 3.483 145 V HA 0.308 4.428 4.120 0.000 0.000 0.301 145 V C 1.595 177.752 176.094 0.105 0.000 1.389 145 V CA -0.038 62.260 62.300 -0.003 0.000 1.101 145 V CB -1.026 30.737 31.823 -0.100 0.000 0.971 145 V HN 0.128 nan 8.190 nan 0.000 0.434 146 F N 3.172 123.067 119.950 -0.093 0.000 2.126 146 F HA 0.105 4.632 4.527 -0.000 0.000 0.299 146 F C 2.548 178.294 175.800 -0.091 0.000 1.096 146 F CA 1.423 59.356 58.000 -0.112 0.000 1.255 146 F CB -1.457 37.493 39.000 -0.083 0.000 0.997 146 F HN 0.360 nan 8.300 nan 0.000 0.479 147 G N -0.727 108.160 108.800 0.145 0.000 2.446 147 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 147 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 147 G C 1.640 176.562 174.900 0.037 0.000 1.168 147 G CA 0.880 46.022 45.100 0.069 0.000 0.771 147 G HN 0.404 nan 8.290 nan 0.000 0.551 148 E N -0.079 120.146 120.200 0.042 0.000 2.077 148 E HA -0.068 4.282 4.350 0.000 0.000 0.193 148 E C 2.570 179.156 176.600 -0.023 0.000 0.989 148 E CA 0.550 56.967 56.400 0.030 0.000 0.800 148 E CB -0.189 29.554 29.700 0.071 0.000 0.746 148 E HN 0.461 nan 8.360 nan 0.000 0.452 149 L N 0.273 121.448 121.223 -0.080 0.000 2.042 149 L HA -0.195 4.145 4.340 0.000 0.000 0.210 149 L C 2.609 179.407 176.870 -0.119 0.000 1.076 149 L CA 1.198 55.935 54.840 -0.172 0.000 0.749 149 L CB -0.434 41.442 42.059 -0.305 0.000 0.893 149 L HN 0.215 nan 8.230 nan 0.000 0.432 150 A N -0.676 122.093 122.820 -0.085 0.000 2.015 150 A HA -0.113 4.207 4.320 0.000 0.000 0.219 150 A C 2.205 179.764 177.584 -0.041 0.000 1.163 150 A CA 0.969 52.962 52.037 -0.073 0.000 0.646 150 A CB -0.271 18.696 19.000 -0.056 0.000 0.806 150 A HN 0.235 nan 8.150 nan 0.000 0.448 151 R N -0.374 120.115 120.500 -0.019 0.000 2.299 151 R HA 0.191 4.531 4.340 0.000 0.000 0.197 151 R C 0.149 176.460 176.300 0.019 0.000 0.971 151 R CA -0.061 56.041 56.100 0.004 0.000 1.030 151 R CB -0.788 29.522 30.300 0.017 0.000 0.932 151 R HN 0.474 nan 8.270 nan 0.000 0.477 152 L N 1.065 122.291 121.223 0.005 0.000 2.485 152 L HA -0.055 4.285 4.340 0.000 0.000 0.275 152 L C 2.206 179.107 176.870 0.052 0.000 1.207 152 L CA 0.123 54.983 54.840 0.034 0.000 0.855 152 L CB 0.320 42.385 42.059 0.010 0.000 1.114 152 L HN 0.190 nan 8.230 nan 0.000 0.485 153 H N 2.236 121.305 119.070 -0.002 0.000 2.421 153 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 153 H C 0.541 175.864 175.328 -0.009 0.000 1.087 153 H CA 0.999 57.044 56.048 -0.004 0.000 1.330 153 H CB 0.619 30.383 29.762 0.002 0.000 1.388 153 H HN 0.728 nan 8.280 nan 0.000 0.526 154 G N -0.964 107.834 108.800 -0.004 0.000 2.608 154 G HA2 0.082 4.042 3.960 0.000 0.000 0.291 154 G HA3 0.082 4.042 3.960 0.000 0.000 0.291 154 G C -0.583 174.318 174.900 0.001 0.000 1.425 154 G CA -0.209 44.859 45.100 -0.055 0.000 0.787 154 G HN 0.057 nan 8.290 nan 0.000 0.484 155 D N -0.298 120.095 120.400 -0.011 0.000 2.263 155 D HA -0.057 4.583 4.640 0.000 0.000 0.208 155 D C 2.034 178.380 176.300 0.076 0.000 0.971 155 D CA 0.847 54.857 54.000 0.015 0.000 0.867 155 D CB 0.260 41.055 40.800 -0.008 0.000 0.929 155 D HN 0.422 nan 8.370 nan 0.000 0.492 156 K N 0.037 120.482 120.400 0.075 0.000 2.439 156 K HA 0.014 4.334 4.320 0.000 0.000 0.197 156 K C 1.838 178.538 176.600 0.167 0.000 1.041 156 K CA 0.606 56.960 56.287 0.111 0.000 0.970 156 K CB 0.060 32.604 32.500 0.073 0.000 0.773 156 K HN 0.071 nan 8.250 nan 0.000 0.479 157 G N 0.194 109.080 108.800 0.143 0.000 2.813 157 G HA2 -0.080 3.880 3.960 0.000 0.000 0.209 157 G HA3 -0.080 3.880 3.960 0.000 0.000 0.209 157 G C 1.316 176.323 174.900 0.179 0.000 1.150 157 G CA -0.038 45.152 45.100 0.150 0.000 0.785 157 G HN 0.045 nan 8.290 nan 0.000 0.535 158 V N -0.038 120.009 119.914 0.222 0.000 2.358 158 V HA -0.151 3.969 4.120 0.000 0.000 0.246 158 V C 2.289 178.608 176.094 0.375 0.000 1.047 158 V CA 1.421 63.878 62.300 0.262 0.000 1.035 158 V CB -0.573 31.460 31.823 0.350 0.000 0.658 158 V HN 0.655 nan 8.190 nan 0.000 0.452 159 W N 1.326 122.778 121.300 0.254 0.000 2.315 159 W HA -0.261 4.399 4.660 0.000 0.000 0.323 159 W C 2.483 179.134 176.519 0.221 0.000 1.233 159 W CA 2.271 59.769 57.345 0.255 0.000 1.267 159 W CB -0.207 29.368 29.460 0.191 0.000 1.160 159 W HN 0.213 nan 8.180 nan 0.000 0.474 160 K N 0.259 120.803 120.400 0.240 0.000 2.097 160 K HA -0.224 4.096 4.320 0.000 0.000 0.206 160 K C 2.148 178.817 176.600 0.115 0.000 1.049 160 K CA 1.503 57.852 56.287 0.103 0.000 0.933 160 K CB -0.760 31.810 32.500 0.116 0.000 0.717 160 K HN 0.252 nan 8.250 nan 0.000 0.442 161 L N 1.058 122.359 121.223 0.130 0.000 2.079 161 L HA -0.221 4.119 4.340 0.000 0.000 0.210 161 L C 2.085 179.018 176.870 0.104 0.000 1.081 161 L CA 1.108 56.022 54.840 0.123 0.000 0.752 161 L CB -0.144 41.978 42.059 0.105 0.000 0.896 161 L HN -0.052 nan 8.230 nan 0.000 0.433 162 V N -0.610 119.316 119.914 0.020 0.000 2.407 162 V HA -0.306 3.814 4.120 0.000 0.000 0.248 162 V C 1.692 177.632 176.094 -0.257 0.000 1.055 162 V CA 1.943 64.126 62.300 -0.195 0.000 1.049 162 V CB -0.902 30.616 31.823 -0.509 0.000 0.662 162 V HN 0.585 nan 8.190 nan 0.000 0.455 163 H N -0.732 118.222 119.070 -0.193 0.000 2.524 163 H HA 0.120 4.676 4.556 0.000 0.000 0.280 163 H C 2.095 177.379 175.328 -0.074 0.000 1.018 163 H CA 0.633 56.585 56.048 -0.160 0.000 1.165 163 H CB -0.025 29.611 29.762 -0.209 0.000 1.411 163 H HN 0.547 nan 8.280 nan 0.000 0.569 164 S N -1.227 114.506 115.700 0.054 0.000 2.496 164 S HA 0.078 4.549 4.470 0.000 0.000 0.224 164 S C 2.098 176.691 174.600 -0.011 0.000 0.996 164 S CA 0.492 58.712 58.200 0.033 0.000 0.927 164 S CB -0.033 63.194 63.200 0.046 0.000 0.774 164 S HN 0.554 nan 8.310 nan 0.000 0.524 165 G N 2.718 111.502 108.800 -0.028 0.000 2.205 165 G HA2 -0.375 3.585 3.960 0.000 0.000 0.261 165 G HA3 -0.375 3.585 3.960 0.000 0.000 0.261 165 G C 0.953 175.796 174.900 -0.096 0.000 0.980 165 G CA 0.367 45.436 45.100 -0.052 0.000 0.632 165 G HN 0.759 nan 8.290 nan 0.000 0.533 166 R N -0.102 120.294 120.500 -0.173 0.000 2.299 166 R HA 0.171 4.511 4.340 0.000 0.000 0.197 166 R C 0.213 176.199 176.300 -0.523 0.000 0.971 166 R CA 0.593 56.495 56.100 -0.331 0.000 1.030 166 R CB -0.033 30.029 30.300 -0.396 0.000 0.932 166 R HN 0.486 nan 8.270 nan 0.000 0.477 167 H N 1.667 120.724 119.070 -0.020 0.000 2.572 167 H HA 0.285 4.841 4.556 0.000 0.000 0.359 167 H C -2.364 172.939 175.328 -0.041 0.000 1.134 167 H CA -2.671 53.365 56.048 -0.020 0.000 1.187 167 H CB 1.974 31.731 29.762 -0.008 0.000 1.597 167 H HN 0.014 nan 8.280 nan 0.000 0.524 168 P HA 0.057 nan 4.420 nan 0.000 0.252 168 P C -0.051 177.249 177.300 -0.000 0.000 1.727 168 P CA -0.272 62.840 63.100 0.020 0.000 1.134 168 P CB -0.208 31.502 31.700 0.018 0.000 1.876 169 V N 5.162 125.053 119.914 -0.039 0.000 2.479 169 V HA 0.089 4.209 4.120 0.000 0.000 0.281 169 V C 1.161 177.193 176.094 -0.102 0.000 1.031 169 V CA 0.015 62.255 62.300 -0.100 0.000 1.038 169 V CB 0.042 31.750 31.823 -0.191 0.000 0.981 169 V HN 0.382 nan 8.190 nan 0.000 0.478 170 R N 3.910 124.355 120.500 -0.092 0.000 2.674 170 R HA 0.652 4.993 4.340 0.000 0.000 0.266 170 R C -0.403 175.837 176.300 -0.099 0.000 1.016 170 R CA -0.668 55.382 56.100 -0.084 0.000 1.062 170 R CB 1.289 31.550 30.300 -0.066 0.000 1.142 170 R HN 0.695 nan 8.270 nan 0.000 0.517 171 E N 1.100 121.249 120.200 -0.085 0.000 2.234 171 E HA 0.268 4.618 4.350 0.000 0.000 0.266 171 E C -1.017 175.538 176.600 -0.076 0.000 0.877 171 E CA -0.975 55.376 56.400 -0.082 0.000 0.758 171 E CB 2.336 31.990 29.700 -0.077 0.000 1.170 171 E HN 0.075 nan 8.360 nan 0.000 0.415 172 L N 2.799 123.975 121.223 -0.078 0.000 2.262 172 L HA 0.438 4.778 4.340 0.000 0.000 0.288 172 L C -0.450 176.348 176.870 -0.120 0.000 1.035 172 L CA -0.218 54.570 54.840 -0.088 0.000 0.820 172 L CB 0.784 42.797 42.059 -0.076 0.000 1.204 172 L HN 0.635 nan 8.230 nan 0.000 0.424 173 A N 5.201 127.960 122.820 -0.102 0.000 2.492 173 A HA 0.538 4.858 4.320 0.000 0.000 0.254 173 A C -0.491 177.007 177.584 -0.144 0.000 1.091 173 A CA -0.108 51.862 52.037 -0.111 0.000 0.768 173 A CB -0.022 18.939 19.000 -0.065 0.000 1.028 173 A HN 0.567 nan 8.150 nan 0.000 0.498 174 V N 3.739 123.520 119.914 -0.222 0.000 2.709 174 V HA 0.260 4.380 4.120 0.000 0.000 0.308 174 V C -0.557 175.490 176.094 -0.078 0.000 1.062 174 V CA -1.019 61.148 62.300 -0.220 0.000 0.901 174 V CB 2.036 33.565 31.823 -0.489 0.000 1.003 174 V HN 0.920 nan 8.190 nan 0.000 0.425 175 D N 2.504 122.914 120.400 0.018 0.000 2.362 175 D HA 0.518 5.158 4.640 0.000 0.000 0.242 175 D C 0.685 177.086 176.300 0.169 0.000 1.132 175 D CA 1.699 55.746 54.000 0.078 0.000 0.907 175 D CB 1.430 42.263 40.800 0.056 0.000 1.195 175 D HN 1.095 nan 8.370 nan 0.000 0.429 179 P HA 0.260 nan 4.420 nan 0.000 0.266 179 P C -0.384 176.816 177.300 -0.166 0.000 1.195 179 P CA -0.102 62.861 63.100 -0.228 0.000 0.768 179 P CB 0.667 32.274 31.700 -0.154 0.000 0.838 180 L N 2.117 123.264 121.223 -0.126 0.000 2.453 180 L HA 0.094 4.434 4.340 0.000 0.000 0.272 180 L C 1.121 177.920 176.870 -0.119 0.000 1.182 180 L CA 0.428 55.203 54.840 -0.107 0.000 0.858 180 L CB -0.028 41.982 42.059 -0.082 0.000 1.120 180 L HN 0.392 nan 8.230 nan 0.000 0.474 181 D N 2.238 122.569 120.400 -0.114 0.000 2.274 181 D HA 0.168 4.808 4.640 0.000 0.000 0.239 181 D C -0.621 175.614 176.300 -0.109 0.000 1.104 181 D CA -0.433 53.491 54.000 -0.127 0.000 0.840 181 D CB 1.844 42.564 40.800 -0.135 0.000 1.100 181 D HN 0.124 nan 8.370 nan 0.000 0.477 182 V N 4.885 124.729 119.914 -0.117 0.000 2.229 182 V HA 0.035 4.155 4.120 0.000 0.000 0.245 182 V C 0.860 176.861 176.094 -0.154 0.000 1.243 182 V CA 0.003 62.240 62.300 -0.105 0.000 1.176 182 V CB 0.624 32.394 31.823 -0.088 0.000 1.323 182 V HN 0.501 nan 8.190 nan 0.000 0.499 183 D N 1.695 122.010 120.400 -0.141 0.000 2.431 183 D HA 0.046 4.686 4.640 0.000 0.000 0.235 183 D C 1.343 177.523 176.300 -0.201 0.000 0.980 183 D CA 0.927 54.829 54.000 -0.164 0.000 0.912 183 D CB 0.514 41.237 40.800 -0.128 0.000 1.056 183 D HN 0.643 nan 8.370 nan 0.000 0.494 184 T N -3.585 110.880 114.554 -0.149 0.000 2.937 184 T HA 0.222 4.572 4.350 0.000 0.000 0.283 184 T C 0.717 175.349 174.700 -0.114 0.000 1.012 184 T CA -0.734 61.283 62.100 -0.139 0.000 0.997 184 T CB 0.590 69.447 68.868 -0.019 0.000 1.136 184 T HN 0.144 nan 8.240 nan 0.000 0.551 185 W N 0.004 121.327 121.300 0.038 0.000 2.402 185 W HA 0.004 4.664 4.660 0.000 0.000 0.286 185 W C 2.248 178.827 176.519 0.100 0.000 1.221 185 W CA 0.988 58.387 57.345 0.090 0.000 1.257 185 W CB -0.261 29.238 29.460 0.066 0.000 1.120 185 W HN 0.923 nan 8.180 nan 0.000 0.551 186 D N 0.577 121.130 120.400 0.256 0.000 2.106 186 D HA -0.243 4.397 4.640 0.000 0.000 0.191 186 D C 1.587 177.955 176.300 0.113 0.000 0.997 186 D CA 2.164 56.253 54.000 0.147 0.000 0.834 186 D CB -0.246 40.606 40.800 0.088 0.000 0.956 186 D HN -0.062 nan 8.370 nan 0.000 0.448 187 D N -0.956 119.494 120.400 0.083 0.000 2.123 187 D HA -0.207 4.433 4.640 0.000 0.000 0.196 187 D C 1.797 178.158 176.300 0.102 0.000 0.992 187 D CA 0.866 54.895 54.000 0.049 0.000 0.833 187 D CB -0.593 40.205 40.800 -0.003 0.000 0.954 187 D HN 0.386 nan 8.370 nan 0.000 0.455 188 Y N 1.704 122.018 120.300 0.023 0.000 2.200 188 Y HA -0.118 4.432 4.550 0.000 0.000 0.290 188 Y C 2.458 178.419 175.900 0.101 0.000 1.137 188 Y CA 1.394 59.529 58.100 0.060 0.000 1.163 188 Y CB -0.259 38.279 38.460 0.130 0.000 0.988 188 Y HN -0.198 nan 8.280 nan 0.000 0.518 189 R N 0.212 120.739 120.500 0.045 0.000 2.083 189 R HA -0.197 4.143 4.340 0.000 0.000 0.237 189 R C 2.409 178.667 176.300 -0.069 0.000 1.137 189 R CA 1.976 58.042 56.100 -0.057 0.000 0.951 189 R CB -0.205 30.116 30.300 0.036 0.000 0.851 189 R HN 0.316 nan 8.270 nan 0.000 0.434 190 R N 0.123 120.612 120.500 -0.018 0.000 2.081 190 R HA -0.162 4.178 4.340 0.000 0.000 0.235 190 R C 2.367 178.650 176.300 -0.027 0.000 1.131 190 R CA 1.437 57.527 56.100 -0.017 0.000 0.960 190 R CB -0.544 29.753 30.300 -0.004 0.000 0.856 190 R HN 0.209 nan 8.270 nan 0.000 0.436 191 L N 1.278 122.476 121.223 -0.041 0.000 1.989 191 L HA -0.176 4.164 4.340 0.000 0.000 0.211 191 L C 2.018 178.895 176.870 0.012 0.000 1.071 191 L CA 1.717 56.538 54.840 -0.031 0.000 0.749 191 L CB -0.510 41.512 42.059 -0.062 0.000 0.890 191 L HN 0.141 nan 8.230 nan 0.000 0.431 192 L N -0.712 120.449 121.223 -0.103 0.000 2.042 192 L HA -0.243 4.097 4.340 0.000 0.000 0.210 192 L C 2.431 179.278 176.870 -0.039 0.000 1.076 192 L CA 1.718 56.503 54.840 -0.092 0.000 0.749 192 L CB -0.598 41.304 42.059 -0.261 0.000 0.893 192 L HN 0.391 nan 8.230 nan 0.000 0.432 193 E N -0.446 119.728 120.200 -0.043 0.000 2.358 193 E HA -0.054 4.296 4.350 0.000 0.000 0.195 193 E C 1.185 177.783 176.600 -0.003 0.000 1.010 193 E CA 0.391 56.777 56.400 -0.023 0.000 0.856 193 E CB 0.162 29.848 29.700 -0.023 0.000 0.795 193 E HN 0.491 nan 8.360 nan 0.000 0.504 194 S N 0.000 115.708 115.700 0.013 0.000 2.498 194 S HA 0.000 4.470 4.470 0.000 0.000 0.327 194 S CA 0.000 58.216 58.200 0.027 0.000 1.107 194 S CB 0.000 63.220 63.200 0.034 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517