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 3mmt_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMNERLEDI ALTLVGAGKG ILAADESTAT IGKRFESIGV ECTEDNRRAY DATA SEQUENCE REMLFTAKEA MESAISGVIL FDETLRQKAS TGQMLTDLIR DAGAVPGIKV DATA SEQUENCE DTGAKPLAAF PQETITEGLD GLRERLKDYY TLGARFAKWR AVIAIDAQTL DATA SEQUENCE PTRGAISQNA QALARYAALC QEAGLVPIVE PEVLMDGPSR QHSITRCFEV DATA SEQUENCE TKVVLHTVFK ELFEARVLFE GMILKPNMVI DGKDARIASV EEVAEKTVHV DATA SEQUENCE LKQTVPAAVP GIAFLSGGQT DEEATAHLSA MNALGALPWK LTFSYGRALQ DATA SEQUENCE AAALKAWAGK NENIVVAQKA FCHRARMNHL AALGQWTKDQ E 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 -1 G C 0.000 174.887 174.900 -0.021 0.000 0.946 -1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 0 S N 0.266 115.954 115.700 -0.019 0.000 2.402 0 S HA 0.128 4.606 4.470 0.013 0.000 0.229 0 S C 2.312 176.904 174.600 -0.013 0.000 1.021 0 S CA 2.218 60.410 58.200 -0.013 0.000 0.974 0 S CB -0.408 62.785 63.200 -0.011 0.000 0.800 0 S HN 0.233 nan 8.310 nan 0.000 0.484 1 M N 1.688 121.275 119.600 -0.022 0.000 2.132 1 M HA -0.031 4.457 4.480 0.013 0.000 0.263 1 M C 1.726 178.013 176.300 -0.021 0.000 1.065 1 M CA 0.902 56.186 55.300 -0.026 0.000 1.122 1 M CB -1.610 30.963 32.600 -0.044 0.000 1.365 1 M HN 0.323 nan 8.290 nan 0.000 0.411 2 N N 0.772 119.457 118.700 -0.026 0.000 2.061 2 N HA -0.208 4.540 4.740 0.013 0.000 0.193 2 N C 1.675 177.182 175.510 -0.006 0.000 1.030 2 N CA 1.445 54.482 53.050 -0.020 0.000 0.856 2 N CB -0.507 37.964 38.487 -0.028 0.000 1.023 2 N HN 0.491 nan 8.380 nan 0.000 0.424 3 E N 0.576 120.773 120.200 -0.005 0.000 2.085 3 E HA -0.191 4.167 4.350 0.013 0.000 0.194 3 E C 2.108 178.714 176.600 0.010 0.000 0.994 3 E CA 0.868 57.270 56.400 0.002 0.000 0.801 3 E CB 0.079 29.779 29.700 0.000 0.000 0.743 3 E HN 0.260 nan 8.360 nan 0.000 0.453 4 R N 0.227 120.733 120.500 0.011 0.000 2.075 4 R HA -0.113 4.235 4.340 0.013 0.000 0.232 4 R C 2.447 178.766 176.300 0.031 0.000 1.126 4 R CA 1.042 57.157 56.100 0.023 0.000 0.963 4 R CB -0.192 30.124 30.300 0.027 0.000 0.858 4 R HN 0.213 nan 8.270 nan 0.000 0.435 5 L N 0.759 121.996 121.223 0.025 0.000 2.079 5 L HA -0.199 4.149 4.340 0.013 0.000 0.210 5 L C 2.279 179.168 176.870 0.031 0.000 1.081 5 L CA 1.615 56.474 54.840 0.032 0.000 0.752 5 L CB -0.437 41.633 42.059 0.017 0.000 0.896 5 L HN 0.349 nan 8.230 nan 0.000 0.433 6 E N -0.061 120.154 120.200 0.025 0.000 2.047 6 E HA -0.213 4.145 4.350 0.013 0.000 0.191 6 E C 1.701 178.313 176.600 0.019 0.000 0.987 6 E CA 1.302 57.717 56.400 0.025 0.000 0.799 6 E CB -0.227 29.487 29.700 0.023 0.000 0.752 6 E HN 0.466 nan 8.360 nan 0.000 0.449 7 D N 1.142 121.553 120.400 0.019 0.000 2.116 7 D HA -0.154 4.494 4.640 0.013 0.000 0.193 7 D C 2.045 178.354 176.300 0.014 0.000 0.998 7 D CA 0.964 54.974 54.000 0.015 0.000 0.836 7 D CB -0.284 40.527 40.800 0.018 0.000 0.951 7 D HN 0.183 nan 8.370 nan 0.000 0.449 8 I N 0.928 121.513 120.570 0.026 0.000 2.179 8 I HA -0.254 3.924 4.170 0.013 0.000 0.242 8 I C 2.481 178.595 176.117 -0.005 0.000 1.088 8 I CA 1.074 62.391 61.300 0.030 0.000 1.357 8 I CB -0.278 37.765 38.000 0.073 0.000 1.051 8 I HN -0.065 nan 8.210 nan 0.000 0.409 9 A N 1.083 123.901 122.820 -0.003 0.000 1.883 9 A HA -0.180 4.148 4.320 0.013 0.000 0.217 9 A C 2.317 179.873 177.584 -0.047 0.000 1.186 9 A CA 1.525 53.542 52.037 -0.033 0.000 0.624 9 A CB -0.939 18.060 19.000 -0.001 0.000 0.822 9 A HN 0.376 nan 8.150 nan 0.000 0.444 10 L N -0.789 120.421 121.223 -0.021 0.000 2.046 10 L HA -0.182 4.166 4.340 0.013 0.000 0.208 10 L C 2.816 179.663 176.870 -0.038 0.000 1.077 10 L CA 1.824 56.652 54.840 -0.021 0.000 0.747 10 L CB -0.956 41.101 42.059 -0.003 0.000 0.896 10 L HN 0.359 nan 8.230 nan 0.000 0.432 11 T N 0.275 114.808 114.554 -0.036 0.000 2.720 11 T HA -0.177 4.180 4.350 0.013 0.000 0.268 11 T C 1.911 176.562 174.700 -0.082 0.000 1.037 11 T CA 1.216 63.291 62.100 -0.043 0.000 1.144 11 T CB -0.266 68.587 68.868 -0.026 0.000 0.864 11 T HN 0.213 nan 8.240 nan 0.000 0.444 12 L N 1.256 122.402 121.223 -0.127 0.000 2.265 12 L HA -0.010 4.338 4.340 0.013 0.000 0.215 12 L C 2.002 178.741 176.870 -0.219 0.000 1.117 12 L CA 0.748 55.455 54.840 -0.221 0.000 0.782 12 L CB -0.299 41.547 42.059 -0.355 0.000 0.914 12 L HN 0.282 nan 8.230 nan 0.000 0.441 13 V N -4.925 114.897 119.914 -0.154 0.000 3.253 13 V HA 0.463 4.590 4.120 0.013 0.000 0.320 13 V C 0.753 176.799 176.094 -0.081 0.000 1.442 13 V CA -0.173 62.041 62.300 -0.144 0.000 1.097 13 V CB -0.233 31.516 31.823 -0.124 0.000 1.008 13 V HN 0.082 nan 8.190 nan 0.000 0.463 14 G N -0.548 108.217 108.800 -0.060 0.000 2.477 14 G HA2 0.578 4.546 3.960 0.013 0.000 0.304 14 G HA3 0.578 4.546 3.960 0.013 0.000 0.304 14 G C 0.741 175.641 174.900 0.001 0.000 1.175 14 G CA -0.110 44.977 45.100 -0.021 0.000 0.907 14 G HN 1.670 nan 8.290 nan 0.000 0.509 15 A N -0.962 121.873 122.820 0.024 0.000 2.822 15 A HA 0.240 4.568 4.320 0.013 0.000 0.287 15 A C 1.997 179.646 177.584 0.108 0.000 1.479 15 A CA 1.641 53.712 52.037 0.056 0.000 0.779 15 A CB -1.521 17.508 19.000 0.049 0.000 1.022 15 A HN 3.003 nan 8.150 nan 0.000 0.532 16 G N -1.821 107.027 108.800 0.081 0.000 2.258 16 G HA2 -0.324 3.644 3.960 0.013 0.000 0.274 16 G HA3 -0.324 3.644 3.960 0.013 0.000 0.274 16 G C 0.158 175.204 174.900 0.243 0.000 1.021 16 G CA 1.468 46.630 45.100 0.104 0.000 0.798 16 G HN 1.114 nan 8.290 nan 0.000 0.507 17 K N -0.691 119.781 120.400 0.121 0.000 2.210 17 K HA 0.742 5.069 4.320 0.013 0.000 0.236 17 K C 0.643 177.097 176.600 -0.244 0.000 1.016 17 K CA -0.134 56.190 56.287 0.063 0.000 0.913 17 K CB 1.694 34.193 32.500 -0.002 0.000 1.141 17 K HN 0.396 nan 8.250 nan 0.000 0.462 18 G N 0.149 108.628 108.800 -0.535 0.000 2.721 18 G HA2 0.520 4.488 3.960 0.013 0.000 0.296 18 G HA3 0.520 4.488 3.960 0.013 0.000 0.296 18 G C -1.419 173.011 174.900 -0.783 0.000 1.383 18 G CA -0.845 43.472 45.100 -1.304 0.000 0.788 18 G HN 0.412 nan 8.290 nan 0.000 0.500 19 I N 0.345 120.509 120.570 -0.677 0.000 2.385 19 I HA 0.327 4.505 4.170 0.013 0.000 0.294 19 I C -0.417 175.762 176.117 0.103 0.000 0.988 19 I CA -0.685 60.501 61.300 -0.189 0.000 1.265 19 I CB 1.868 39.761 38.000 -0.178 0.000 1.388 19 I HN 0.284 nan 8.210 nan 0.000 0.480 20 L N 7.172 128.520 121.223 0.207 0.000 2.283 20 L HA 0.474 4.822 4.340 0.013 0.000 0.287 20 L C 0.400 177.411 176.870 0.235 0.000 1.073 20 L CA -0.070 54.944 54.840 0.290 0.000 0.822 20 L CB 0.620 42.876 42.059 0.329 0.000 1.186 20 L HN 0.683 nan 8.230 nan 0.000 0.436 21 A N 5.161 128.119 122.820 0.231 0.000 2.915 21 A HA 0.583 4.911 4.320 0.013 0.000 0.292 21 A C 0.855 178.534 177.584 0.159 0.000 1.632 21 A CA 0.255 52.407 52.037 0.192 0.000 1.337 21 A CB -0.540 18.576 19.000 0.193 0.000 1.111 21 A HN 1.015 nan 8.150 nan 0.000 0.569 22 A N 2.285 125.201 122.820 0.159 0.000 2.708 22 A HA 0.304 4.632 4.320 0.013 0.000 0.293 22 A C 0.745 178.403 177.584 0.124 0.000 1.303 22 A CA 0.293 52.412 52.037 0.137 0.000 0.949 22 A CB -0.109 19.009 19.000 0.197 0.000 1.121 22 A HN 0.723 nan 8.150 nan 0.000 0.542 23 D N -0.543 119.918 120.400 0.102 0.000 2.388 23 D HA 0.063 4.711 4.640 0.013 0.000 0.221 23 D C -0.532 175.778 176.300 0.017 0.000 1.133 23 D CA -0.183 53.879 54.000 0.104 0.000 0.831 23 D CB -0.060 40.801 40.800 0.101 0.000 0.962 23 D HN 0.298 nan 8.370 nan 0.000 0.502 24 E N 1.446 121.615 120.200 -0.053 0.000 2.529 24 E HA 0.055 4.413 4.350 0.013 0.000 0.259 24 E C 0.686 177.019 176.600 -0.445 0.000 0.966 24 E CA 0.086 56.378 56.400 -0.181 0.000 0.937 24 E CB 0.575 30.182 29.700 -0.156 0.000 0.923 24 E HN 0.298 nan 8.360 nan 0.000 0.468 25 S N 1.847 117.200 115.700 -0.579 0.000 2.606 25 S HA 0.043 4.521 4.470 0.013 0.000 0.257 25 S C 1.133 175.276 174.600 -0.762 0.000 1.327 25 S CA -0.278 57.278 58.200 -1.073 0.000 0.984 25 S CB 0.891 63.704 63.200 -0.644 0.000 0.941 25 S HN 0.524 nan 8.310 nan 0.000 0.576 26 T N 1.711 115.835 114.554 -0.717 0.000 2.635 26 T HA -0.141 4.217 4.350 0.013 0.000 0.267 26 T C 2.201 176.741 174.700 -0.266 0.000 1.040 26 T CA 1.822 63.711 62.100 -0.352 0.000 1.156 26 T CB -1.126 67.646 68.868 -0.159 0.000 0.863 26 T HN 0.817 nan 8.240 nan 0.000 0.430 27 A N 1.149 123.837 122.820 -0.221 0.000 1.908 27 A HA -0.161 4.167 4.320 0.013 0.000 0.218 27 A C 2.576 180.057 177.584 -0.171 0.000 1.181 27 A CA 2.287 54.228 52.037 -0.159 0.000 0.627 27 A CB -1.298 17.627 19.000 -0.124 0.000 0.818 27 A HN 0.500 nan 8.150 nan 0.000 0.445 28 T N -0.222 114.206 114.554 -0.210 0.000 2.668 28 T HA -0.109 4.248 4.350 0.013 0.000 0.262 28 T C 1.857 176.436 174.700 -0.201 0.000 1.045 28 T CA 1.474 63.466 62.100 -0.180 0.000 1.152 28 T CB -0.370 68.391 68.868 -0.180 0.000 0.864 28 T HN 0.348 nan 8.240 nan 0.000 0.419 29 I N 1.603 122.001 120.570 -0.286 0.000 2.335 29 I HA -0.074 4.104 4.170 0.013 0.000 0.251 29 I C 2.384 178.210 176.117 -0.486 0.000 1.129 29 I CA 1.189 62.249 61.300 -0.400 0.000 1.402 29 I CB -0.785 36.907 38.000 -0.513 0.000 1.069 29 I HN 0.279 nan 8.210 nan 0.000 0.424 30 G N -0.054 108.534 108.800 -0.353 0.000 2.418 30 G HA2 -0.353 3.615 3.960 0.013 0.000 0.217 30 G HA3 -0.353 3.615 3.960 0.013 0.000 0.217 30 G C 1.839 176.691 174.900 -0.080 0.000 1.158 30 G CA 1.335 46.309 45.100 -0.211 0.000 0.771 30 G HN 0.509 nan 8.290 nan 0.000 0.545 31 K N 0.897 121.246 120.400 -0.085 0.000 2.063 31 K HA -0.045 4.283 4.320 0.013 0.000 0.208 31 K C 2.418 179.020 176.600 0.002 0.000 1.048 31 K CA 1.641 57.907 56.287 -0.036 0.000 0.928 31 K CB -0.571 31.900 32.500 -0.048 0.000 0.713 31 K HN 0.311 nan 8.250 nan 0.000 0.442 32 R N -1.036 119.460 120.500 -0.008 0.000 2.115 32 R HA 0.065 4.412 4.340 0.013 0.000 0.230 32 R C 2.111 178.530 176.300 0.198 0.000 1.111 32 R CA 1.039 57.174 56.100 0.058 0.000 0.976 32 R CB -0.543 29.773 30.300 0.027 0.000 0.870 32 R HN 0.479 nan 8.270 nan 0.000 0.445 33 F N 1.515 121.416 119.950 -0.082 0.000 2.163 33 F HA -0.074 4.463 4.527 0.017 0.000 0.297 33 F C 3.026 178.796 175.800 -0.050 0.000 1.094 33 F CA 1.139 59.100 58.000 -0.064 0.000 1.290 33 F CB -1.107 37.867 39.000 -0.043 0.000 1.017 33 F HN 0.214 nan 8.300 nan 0.000 0.483 34 E N 0.218 120.509 120.200 0.151 0.000 2.153 34 E HA -0.178 4.180 4.350 0.013 0.000 0.194 34 E C 2.108 178.725 176.600 0.029 0.000 0.988 34 E CA 1.390 57.828 56.400 0.064 0.000 0.811 34 E CB -1.226 28.497 29.700 0.038 0.000 0.746 34 E HN 0.486 nan 8.360 nan 0.000 0.466 35 S N 0.556 116.276 115.700 0.033 0.000 2.382 35 S HA -0.094 4.384 4.470 0.013 0.000 0.228 35 S C 2.056 176.654 174.600 -0.004 0.000 1.027 35 S CA 1.303 59.510 58.200 0.013 0.000 0.991 35 S CB -0.646 62.564 63.200 0.016 0.000 0.823 35 S HN 0.917 nan 8.310 nan 0.000 0.469 36 I N -2.069 118.493 120.570 -0.013 0.000 3.861 36 I HA 0.607 4.785 4.170 0.013 0.000 0.329 36 I C 1.206 177.271 176.117 -0.086 0.000 1.321 36 I CA 0.053 61.321 61.300 -0.052 0.000 1.126 36 I CB -0.453 37.504 38.000 -0.071 0.000 1.018 36 I HN 0.322 nan 8.210 nan 0.000 0.407 37 G N 1.289 110.054 108.800 -0.059 0.000 2.143 37 G HA2 -0.248 3.719 3.960 0.013 0.000 0.248 37 G HA3 -0.248 3.719 3.960 0.013 0.000 0.248 37 G C 0.130 174.970 174.900 -0.100 0.000 0.991 37 G CA 0.207 45.266 45.100 -0.068 0.000 0.689 37 G HN 0.929 nan 8.290 nan 0.000 0.522 38 V N -0.788 119.050 119.914 -0.126 0.000 2.407 38 V HA 0.891 5.019 4.120 0.013 0.000 0.278 38 V C 0.537 176.623 176.094 -0.013 0.000 1.037 38 V CA 0.355 62.544 62.300 -0.186 0.000 0.900 38 V CB 0.736 32.280 31.823 -0.465 0.000 0.983 38 V HN 1.398 nan 8.190 nan 0.000 0.459 39 E N 2.443 122.646 120.200 0.005 0.000 2.415 39 E HA 0.269 4.627 4.350 0.013 0.000 0.263 39 E C 0.201 176.930 176.600 0.216 0.000 0.995 39 E CA 0.413 56.863 56.400 0.083 0.000 0.915 39 E CB 0.895 30.620 29.700 0.042 0.000 0.951 39 E HN 1.467 nan 8.360 nan 0.000 0.449 40 C N 4.862 124.295 119.300 0.222 0.000 2.252 40 C HA 0.574 5.042 4.460 0.013 0.000 0.342 40 C C 0.642 175.713 174.990 0.136 0.000 1.110 40 C CA 0.412 59.572 59.018 0.237 0.000 1.581 40 C CB -1.965 25.807 27.740 0.053 0.000 2.087 40 C HN 0.817 nan 8.230 nan 0.000 0.500 41 T N 0.774 115.436 114.554 0.181 0.000 2.924 41 T HA 0.348 4.706 4.350 0.013 0.000 0.291 41 T C 0.894 175.675 174.700 0.135 0.000 1.045 41 T CA -0.505 61.670 62.100 0.125 0.000 1.015 41 T CB 1.451 70.387 68.868 0.114 0.000 1.103 41 T HN 0.658 nan 8.240 nan 0.000 0.496 42 E N 0.448 120.707 120.200 0.099 0.000 2.070 42 E HA -0.294 4.064 4.350 0.013 0.000 0.197 42 E C 1.350 178.024 176.600 0.124 0.000 1.004 42 E CA 2.091 58.550 56.400 0.098 0.000 0.805 42 E CB -0.193 29.554 29.700 0.079 0.000 0.744 42 E HN 0.823 nan 8.360 nan 0.000 0.451 43 D N -0.421 120.054 120.400 0.125 0.000 2.144 43 D HA -0.134 4.514 4.640 0.013 0.000 0.200 43 D C 1.685 178.102 176.300 0.195 0.000 0.978 43 D CA 1.185 55.265 54.000 0.133 0.000 0.833 43 D CB -0.092 40.774 40.800 0.110 0.000 0.961 43 D HN 0.126 nan 8.370 nan 0.000 0.470 44 N N -0.129 118.728 118.700 0.262 0.000 2.270 44 N HA -0.027 4.721 4.740 0.013 0.000 0.181 44 N C 1.648 177.464 175.510 0.510 0.000 1.016 44 N CA 0.552 53.860 53.050 0.430 0.000 0.870 44 N CB -0.054 38.707 38.487 0.456 0.000 0.979 44 N HN 0.225 nan 8.380 nan 0.000 0.431 45 R N 0.291 121.030 120.500 0.399 0.000 2.115 45 R HA 0.033 4.381 4.340 0.013 0.000 0.230 45 R C 2.083 178.479 176.300 0.159 0.000 1.111 45 R CA 0.593 56.858 56.100 0.275 0.000 0.976 45 R CB -0.042 30.315 30.300 0.096 0.000 0.870 45 R HN 0.147 nan 8.270 nan 0.000 0.445 46 R N 1.131 121.710 120.500 0.131 0.000 2.062 46 R HA -0.019 4.329 4.340 0.013 0.000 0.229 46 R C 1.998 178.306 176.300 0.013 0.000 1.128 46 R CA 1.617 57.759 56.100 0.070 0.000 0.960 46 R CB -0.325 30.025 30.300 0.084 0.000 0.855 46 R HN 0.191 nan 8.270 nan 0.000 0.432 47 A N 0.373 123.233 122.820 0.067 0.000 1.865 47 A HA -0.234 4.094 4.320 0.013 0.000 0.217 47 A C 2.127 179.564 177.584 -0.245 0.000 1.191 47 A CA 1.504 53.559 52.037 0.031 0.000 0.623 47 A CB -1.069 18.087 19.000 0.261 0.000 0.826 47 A HN 0.544 nan 8.150 nan 0.000 0.444 48 Y N 0.549 120.498 120.300 -0.585 0.000 2.128 48 Y HA -0.235 4.322 4.550 0.012 0.000 0.284 48 Y C 2.465 177.935 175.900 -0.715 0.000 1.154 48 Y CA 2.290 59.731 58.100 -1.098 0.000 1.149 48 Y CB -0.452 37.480 38.460 -0.880 0.000 0.976 48 Y HN 0.265 nan 8.280 nan 0.000 0.505 49 R N 0.077 120.167 120.500 -0.683 0.000 2.115 49 R HA -0.120 4.228 4.340 0.013 0.000 0.226 49 R C 2.391 178.031 176.300 -1.099 0.000 1.100 49 R CA 1.322 56.814 56.100 -1.014 0.000 0.980 49 R CB -0.313 29.626 30.300 -0.601 0.000 0.875 49 R HN 0.529 nan 8.270 nan 0.000 0.445 50 E N 0.492 120.378 120.200 -0.522 0.000 2.110 50 E HA -0.238 4.120 4.350 0.013 0.000 0.193 50 E C 1.934 178.352 176.600 -0.303 0.000 0.988 50 E CA 1.046 57.285 56.400 -0.268 0.000 0.804 50 E CB 0.029 29.678 29.700 -0.086 0.000 0.745 50 E HN 0.168 nan 8.360 nan 0.000 0.458 51 M N 0.869 120.222 119.600 -0.411 0.000 2.080 51 M HA -0.181 4.307 4.480 0.013 0.000 0.260 51 M C 2.014 178.103 176.300 -0.352 0.000 1.068 51 M CA 1.464 56.563 55.300 -0.334 0.000 1.109 51 M CB -0.476 31.867 32.600 -0.427 0.000 1.342 51 M HN 0.245 nan 8.290 nan 0.000 0.405 52 L N -0.364 120.458 121.223 -0.669 0.000 1.994 52 L HA -0.222 4.125 4.340 0.013 0.000 0.208 52 L C 2.257 179.031 176.870 -0.160 0.000 1.071 52 L CA 1.198 55.652 54.840 -0.642 0.000 0.745 52 L CB -0.965 40.439 42.059 -1.091 0.000 0.892 52 L HN 0.168 nan 8.230 nan 0.000 0.431 53 F N -0.204 119.671 119.950 -0.125 0.000 2.604 53 F HA -0.083 4.451 4.527 0.011 0.000 0.298 53 F C 2.360 178.167 175.800 0.013 0.000 1.131 53 F CA 0.988 58.972 58.000 -0.026 0.000 1.457 53 F CB -1.541 37.429 39.000 -0.050 0.000 1.095 53 F HN 0.176 nan 8.300 nan 0.000 0.574 54 T N -3.022 111.616 114.554 0.139 0.000 3.092 54 T HA 0.512 4.869 4.350 0.013 0.000 0.258 54 T C 0.898 175.658 174.700 0.100 0.000 1.031 54 T CA 0.092 62.252 62.100 0.101 0.000 0.925 54 T CB -0.267 68.636 68.868 0.057 0.000 1.036 54 T HN 0.106 nan 8.240 nan 0.000 0.544 55 A N 1.766 124.676 122.820 0.151 0.000 2.906 55 A HA 0.449 4.777 4.320 0.013 0.000 0.289 55 A C 1.651 179.302 177.584 0.112 0.000 1.675 55 A CA -0.469 51.664 52.037 0.159 0.000 1.372 55 A CB -0.124 19.061 19.000 0.308 0.000 1.091 55 A HN 0.291 nan 8.150 nan 0.000 0.579 56 K N 1.592 122.036 120.400 0.073 0.000 2.009 56 K HA -0.175 4.153 4.320 0.013 0.000 0.210 56 K C 2.106 178.719 176.600 0.022 0.000 1.049 56 K CA 2.513 58.830 56.287 0.050 0.000 0.929 56 K CB -0.203 32.319 32.500 0.037 0.000 0.714 56 K HN 0.664 nan 8.250 nan 0.000 0.440 57 E N -0.004 120.198 120.200 0.004 0.000 2.077 57 E HA -0.089 4.268 4.350 0.013 0.000 0.193 57 E C 2.052 178.613 176.600 -0.066 0.000 0.989 57 E CA 1.653 58.037 56.400 -0.026 0.000 0.800 57 E CB -1.100 28.586 29.700 -0.023 0.000 0.746 57 E HN 0.515 nan 8.360 nan 0.000 0.452 58 A N 0.287 123.048 122.820 -0.099 0.000 1.877 58 A HA -0.086 4.241 4.320 0.013 0.000 0.216 58 A C 2.442 179.965 177.584 -0.101 0.000 1.186 58 A CA 2.203 54.114 52.037 -0.210 0.000 0.620 58 A CB -0.306 18.384 19.000 -0.517 0.000 0.822 58 A HN 0.459 nan 8.150 nan 0.000 0.443 59 M N -1.073 118.534 119.600 0.012 0.000 2.175 59 M HA -0.099 4.389 4.480 0.013 0.000 0.264 59 M C 1.991 178.307 176.300 0.026 0.000 1.063 59 M CA 1.644 56.993 55.300 0.082 0.000 1.119 59 M CB -1.086 31.599 32.600 0.142 0.000 1.377 59 M HN 0.615 nan 8.290 nan 0.000 0.415 60 E N 0.082 120.280 120.200 -0.003 0.000 2.112 60 E HA -0.105 4.253 4.350 0.013 0.000 0.190 60 E C 1.996 178.564 176.600 -0.053 0.000 0.979 60 E CA 1.507 57.896 56.400 -0.018 0.000 0.814 60 E CB 0.276 29.967 29.700 -0.015 0.000 0.762 60 E HN 0.473 nan 8.360 nan 0.000 0.460 61 S N -1.290 114.352 115.700 -0.096 0.000 2.497 61 S HA 0.282 4.760 4.470 0.013 0.000 0.218 61 S C 1.623 176.039 174.600 -0.307 0.000 1.023 61 S CA 0.274 58.360 58.200 -0.189 0.000 0.913 61 S CB 0.989 64.066 63.200 -0.205 0.000 0.800 61 S HN 0.218 nan 8.310 nan 0.000 0.505 62 A N 0.704 123.420 122.820 -0.173 0.000 2.074 62 A HA 0.543 4.871 4.320 0.013 0.000 0.200 62 A C 0.400 178.042 177.584 0.097 0.000 1.335 62 A CA -0.055 51.944 52.037 -0.064 0.000 0.922 62 A CB 0.276 19.267 19.000 -0.014 0.000 0.972 62 A HN 0.443 nan 8.150 nan 0.000 0.475 63 I N 2.001 122.611 120.570 0.066 0.000 2.330 63 I HA 0.197 4.375 4.170 0.013 0.000 0.289 63 I C 1.286 177.413 176.117 0.018 0.000 1.001 63 I CA 0.146 61.499 61.300 0.089 0.000 1.193 63 I CB 0.881 38.983 38.000 0.169 0.000 1.345 63 I HN 0.323 nan 8.210 nan 0.000 0.461 64 S N 3.985 119.657 115.700 -0.047 0.000 2.446 64 S HA 0.233 4.711 4.470 0.013 0.000 0.225 64 S C 0.839 175.415 174.600 -0.039 0.000 1.016 64 S CA 0.249 58.410 58.200 -0.064 0.000 0.943 64 S CB 0.390 63.513 63.200 -0.129 0.000 0.786 64 S HN 0.741 nan 8.310 nan 0.000 0.508 65 G N -0.076 108.709 108.800 -0.025 0.000 2.698 65 G HA2 0.551 4.519 3.960 0.013 0.000 0.293 65 G HA3 0.551 4.519 3.960 0.013 0.000 0.293 65 G C -1.932 173.073 174.900 0.175 0.000 1.437 65 G CA -0.610 44.547 45.100 0.094 0.000 0.852 65 G HN 0.234 nan 8.290 nan 0.000 0.499 66 V N 1.735 121.799 119.914 0.250 0.000 2.487 66 V HA 0.422 4.550 4.120 0.013 0.000 0.298 66 V C 0.083 176.296 176.094 0.199 0.000 1.028 66 V CA -0.658 61.752 62.300 0.185 0.000 0.860 66 V CB 1.476 33.293 31.823 -0.010 0.000 0.991 66 V HN 0.655 nan 8.190 nan 0.000 0.427 67 I N 5.894 126.608 120.570 0.239 0.000 2.416 67 I HA 0.400 4.578 4.170 0.013 0.000 0.288 67 I C -0.393 175.759 176.117 0.058 0.000 1.051 67 I CA -0.023 61.354 61.300 0.128 0.000 1.375 67 I CB 0.515 38.640 38.000 0.208 0.000 1.407 67 I HN 0.350 nan 8.210 nan 0.000 0.516 68 L N 5.673 126.869 121.223 -0.045 0.000 2.319 68 L HA 0.527 4.875 4.340 0.013 0.000 0.267 68 L C -0.411 176.474 176.870 0.026 0.000 1.011 68 L CA -0.757 54.086 54.840 0.005 0.000 0.818 68 L CB 2.040 44.053 42.059 -0.077 0.000 1.316 68 L HN 0.402 nan 8.230 nan 0.000 0.432 69 F N 1.019 120.930 119.950 -0.066 0.000 2.371 69 F HA 0.133 4.662 4.527 0.004 0.000 0.329 69 F C 1.532 177.282 175.800 -0.083 0.000 1.107 69 F CA -0.206 57.748 58.000 -0.077 0.000 1.137 69 F CB 0.755 39.727 39.000 -0.047 0.000 1.214 69 F HN 0.672 nan 8.300 nan 0.000 0.536 70 D N 2.160 121.952 120.400 -1.014 0.000 2.154 70 D HA -0.300 4.347 4.640 0.013 0.000 0.190 70 D C 1.716 177.790 176.300 -0.376 0.000 1.003 70 D CA 2.210 55.813 54.000 -0.662 0.000 0.849 70 D CB -0.151 40.224 40.800 -0.708 0.000 0.942 70 D HN 0.865 nan 8.370 nan 0.000 0.446 71 E N -0.703 119.260 120.200 -0.394 0.000 2.065 71 E HA -0.200 4.158 4.350 0.013 0.000 0.201 71 E C 1.993 178.600 176.600 0.011 0.000 1.016 71 E CA 2.154 58.521 56.400 -0.054 0.000 0.818 71 E CB -0.074 29.717 29.700 0.152 0.000 0.749 71 E HN 0.303 nan 8.360 nan 0.000 0.453 72 T N 1.440 116.032 114.554 0.063 0.000 2.788 72 T HA -0.163 4.195 4.350 0.013 0.000 0.268 72 T C 1.769 176.485 174.700 0.027 0.000 1.044 72 T CA 1.004 63.157 62.100 0.089 0.000 1.139 72 T CB -0.249 68.716 68.868 0.162 0.000 0.867 72 T HN 0.109 nan 8.240 nan 0.000 0.454 73 L N 1.190 122.387 121.223 -0.044 0.000 2.131 73 L HA 0.013 4.361 4.340 0.013 0.000 0.210 73 L C 2.072 178.922 176.870 -0.033 0.000 1.092 73 L CA 1.663 56.457 54.840 -0.077 0.000 0.759 73 L CB -0.340 41.632 42.059 -0.145 0.000 0.903 73 L HN 0.097 nan 8.230 nan 0.000 0.435 74 R N -1.431 119.061 120.500 -0.013 0.000 2.334 74 R HA 0.158 4.506 4.340 0.013 0.000 0.216 74 R C 0.287 176.596 176.300 0.014 0.000 0.905 74 R CA -0.128 55.974 56.100 0.003 0.000 1.064 74 R CB 0.104 30.407 30.300 0.005 0.000 1.046 74 R HN 0.423 nan 8.270 nan 0.000 0.508 75 Q N 1.223 121.038 119.800 0.026 0.000 2.235 75 Q HA 0.215 4.563 4.340 0.013 0.000 0.250 75 Q C -0.609 175.416 176.000 0.042 0.000 0.909 75 Q CA -0.177 55.652 55.803 0.042 0.000 0.910 75 Q CB 1.448 30.226 28.738 0.066 0.000 1.223 75 Q HN -0.032 nan 8.270 nan 0.000 0.432 76 K N 0.970 121.395 120.400 0.040 0.000 2.144 76 K HA 0.441 4.769 4.320 0.013 0.000 0.270 76 K C -0.448 176.182 176.600 0.050 0.000 1.005 76 K CA -0.442 55.868 56.287 0.039 0.000 0.932 76 K CB 1.147 33.666 32.500 0.031 0.000 1.021 76 K HN 0.599 nan 8.250 nan 0.000 0.462 77 A N 1.118 123.969 122.820 0.052 0.000 2.346 77 A HA 0.057 4.385 4.320 0.013 0.000 0.252 77 A C 1.280 178.890 177.584 0.044 0.000 1.089 77 A CA 0.041 52.110 52.037 0.055 0.000 0.797 77 A CB 0.243 19.278 19.000 0.058 0.000 1.047 77 A HN 0.863 nan 8.150 nan 0.000 0.494 78 S N -0.252 115.474 115.700 0.044 0.000 2.442 78 S HA -0.163 4.314 4.470 0.013 0.000 0.236 78 S C 1.329 175.950 174.600 0.036 0.000 1.007 78 S CA 1.750 59.975 58.200 0.041 0.000 0.965 78 S CB -1.052 62.175 63.200 0.045 0.000 0.773 78 S HN 1.108 nan 8.310 nan 0.000 0.504 79 T N -2.451 112.123 114.554 0.035 0.000 3.148 79 T HA 0.509 4.867 4.350 0.013 0.000 0.253 79 T C 1.630 176.345 174.700 0.026 0.000 1.134 79 T CA 0.572 62.690 62.100 0.029 0.000 1.051 79 T CB -0.165 68.721 68.868 0.029 0.000 0.959 79 T HN 1.013 nan 8.240 nan 0.000 0.525 80 G N 0.738 109.554 108.800 0.027 0.000 2.254 80 G HA2 -0.225 3.743 3.960 0.013 0.000 0.225 80 G HA3 -0.225 3.743 3.960 0.013 0.000 0.225 80 G C -0.025 174.887 174.900 0.019 0.000 1.003 80 G CA -0.226 44.887 45.100 0.022 0.000 0.622 80 G HN 0.641 nan 8.290 nan 0.000 0.507 81 Q N 1.166 120.978 119.800 0.020 0.000 2.382 81 Q HA 0.733 5.080 4.340 0.013 0.000 0.229 81 Q C 0.913 176.923 176.000 0.018 0.000 1.006 81 Q CA -0.303 55.509 55.803 0.015 0.000 0.916 81 Q CB 0.503 29.248 28.738 0.013 0.000 1.235 81 Q HN 0.275 nan 8.270 nan 0.000 0.512 82 M N 1.372 120.976 119.600 0.007 0.000 2.248 82 M HA 0.001 4.488 4.480 0.013 0.000 0.337 82 M C 0.949 177.255 176.300 0.010 0.000 1.121 82 M CA 0.405 55.708 55.300 0.005 0.000 1.155 82 M CB 0.055 32.647 32.600 -0.014 0.000 1.514 82 M HN 0.728 nan 8.290 nan 0.000 0.452 83 L N 1.695 122.936 121.223 0.031 0.000 2.079 83 L HA -0.258 4.090 4.340 0.013 0.000 0.210 83 L C 2.355 179.183 176.870 -0.071 0.000 1.081 83 L CA 1.884 56.761 54.840 0.062 0.000 0.752 83 L CB -0.888 41.273 42.059 0.169 0.000 0.896 83 L HN 0.888 nan 8.230 nan 0.000 0.433 84 T N -4.421 110.069 114.554 -0.105 0.000 2.915 84 T HA -0.168 4.190 4.350 0.013 0.000 0.269 84 T C 1.444 176.072 174.700 -0.120 0.000 1.071 84 T CA 1.165 63.167 62.100 -0.162 0.000 1.132 84 T CB -0.321 68.464 68.868 -0.139 0.000 0.878 84 T HN 0.226 nan 8.240 nan 0.000 0.479 85 D N 1.669 122.028 120.400 -0.069 0.000 2.123 85 D HA -0.011 4.637 4.640 0.013 0.000 0.196 85 D C 2.140 178.416 176.300 -0.041 0.000 0.992 85 D CA 0.851 54.823 54.000 -0.047 0.000 0.833 85 D CB -0.388 40.399 40.800 -0.022 0.000 0.954 85 D HN 0.383 nan 8.370 nan 0.000 0.455 86 L N 0.397 121.603 121.223 -0.030 0.000 2.046 86 L HA -0.145 4.203 4.340 0.013 0.000 0.208 86 L C 2.558 179.407 176.870 -0.036 0.000 1.077 86 L CA 0.733 55.572 54.840 -0.002 0.000 0.747 86 L CB -0.354 41.742 42.059 0.060 0.000 0.896 86 L HN 0.022 nan 8.230 nan 0.000 0.432 87 I N -0.478 120.014 120.570 -0.131 0.000 2.179 87 I HA -0.295 3.882 4.170 0.013 0.000 0.242 87 I C 2.793 178.856 176.117 -0.091 0.000 1.088 87 I CA 1.385 62.579 61.300 -0.176 0.000 1.357 87 I CB -0.313 37.479 38.000 -0.347 0.000 1.051 87 I HN 0.186 nan 8.210 nan 0.000 0.409 88 R N 0.500 120.949 120.500 -0.085 0.000 2.092 88 R HA -0.151 4.196 4.340 0.013 0.000 0.231 88 R C 1.743 178.024 176.300 -0.031 0.000 1.119 88 R CA 1.405 57.472 56.100 -0.055 0.000 0.970 88 R CB -0.347 29.918 30.300 -0.059 0.000 0.864 88 R HN 0.340 nan 8.270 nan 0.000 0.440 89 D N 0.496 120.881 120.400 -0.025 0.000 2.263 89 D HA -0.094 4.554 4.640 0.013 0.000 0.208 89 D C 1.170 177.468 176.300 -0.002 0.000 0.971 89 D CA 1.065 55.059 54.000 -0.009 0.000 0.867 89 D CB 0.027 40.826 40.800 -0.001 0.000 0.929 89 D HN 0.241 nan 8.370 nan 0.000 0.492 90 A N -0.573 122.246 122.820 -0.001 0.000 2.307 90 A HA 0.484 4.812 4.320 0.013 0.000 0.218 90 A C 1.720 179.305 177.584 0.000 0.000 1.228 90 A CA 0.695 52.736 52.037 0.008 0.000 0.857 90 A CB -0.252 18.765 19.000 0.028 0.000 0.897 90 A HN 0.188 nan 8.150 nan 0.000 0.495 91 G N -1.791 107.004 108.800 -0.007 0.000 2.148 91 G HA2 0.048 4.016 3.960 0.013 0.000 0.254 91 G HA3 0.048 4.016 3.960 0.013 0.000 0.254 91 G C 0.405 175.300 174.900 -0.008 0.000 0.981 91 G CA 0.446 45.541 45.100 -0.009 0.000 0.670 91 G HN 1.616 nan 8.290 nan 0.000 0.528 92 A N -0.689 122.125 122.820 -0.009 0.000 2.295 92 A HA 0.837 5.164 4.320 0.013 0.000 0.318 92 A C 0.224 177.806 177.584 -0.003 0.000 1.134 92 A CA -0.104 51.932 52.037 -0.002 0.000 0.827 92 A CB 1.669 20.672 19.000 0.005 0.000 1.136 92 A HN 1.114 nan 8.150 nan 0.000 0.493 93 V N 2.951 122.891 119.914 0.043 0.000 2.427 93 V HA 0.417 4.545 4.120 0.013 0.000 0.286 93 V C -2.300 173.868 176.094 0.122 0.000 1.034 93 V CA -1.504 60.845 62.300 0.082 0.000 0.893 93 V CB 1.342 33.258 31.823 0.154 0.000 0.982 93 V HN 0.808 nan 8.190 nan 0.000 0.452 94 P HA 0.532 nan 4.420 nan 0.000 0.288 94 P C -0.156 176.857 177.300 -0.478 0.000 1.267 94 P CA -0.032 62.956 63.100 -0.186 0.000 0.815 94 P CB 1.517 33.082 31.700 -0.226 0.000 0.989 95 G N 1.036 109.324 108.800 -0.853 0.000 2.733 95 G HA2 0.680 4.648 3.960 0.013 0.000 0.288 95 G HA3 0.680 4.648 3.960 0.013 0.000 0.288 95 G C -1.887 172.576 174.900 -0.729 0.000 1.373 95 G CA -0.592 43.605 45.100 -1.504 0.000 0.895 95 G HN 0.489 nan 8.290 nan 0.000 0.479 96 I N 0.010 120.234 120.570 -0.576 0.000 2.512 96 I HA 0.429 4.607 4.170 0.013 0.000 0.287 96 I C -0.353 175.636 176.117 -0.214 0.000 1.069 96 I CA -1.236 59.807 61.300 -0.428 0.000 1.056 96 I CB 1.947 39.523 38.000 -0.706 0.000 1.229 96 I HN 0.338 nan 8.210 nan 0.000 0.429 97 K N 6.466 126.795 120.400 -0.118 0.000 2.322 97 K HA 0.308 4.636 4.320 0.013 0.000 0.283 97 K C 0.389 176.985 176.600 -0.007 0.000 1.042 97 K CA 0.174 56.460 56.287 -0.001 0.000 0.958 97 K CB 1.115 33.648 32.500 0.054 0.000 0.984 97 K HN 0.616 nan 8.250 nan 0.000 0.473 98 V N 0.180 120.142 119.914 0.080 0.000 3.604 98 V HA 0.085 4.212 4.120 0.013 0.000 0.277 98 V C 0.316 176.466 176.094 0.092 0.000 1.399 98 V CA 0.138 62.542 62.300 0.173 0.000 1.034 98 V CB -0.409 31.636 31.823 0.369 0.000 0.824 98 V HN 0.793 nan 8.190 nan 0.000 0.439 99 D N 1.378 121.680 120.400 -0.164 0.000 2.357 99 D HA 0.246 4.894 4.640 0.013 0.000 0.242 99 D C 0.894 177.023 176.300 -0.285 0.000 1.153 99 D CA 0.716 54.364 54.000 -0.587 0.000 0.918 99 D CB 1.095 41.083 40.800 -1.353 0.000 1.181 99 D HN 0.324 nan 8.370 nan 0.000 0.435 100 T N -1.934 112.449 114.554 -0.284 0.000 3.176 100 T HA 0.530 4.888 4.350 0.013 0.000 0.263 100 T C 0.787 175.407 174.700 -0.134 0.000 1.021 100 T CA -0.242 61.791 62.100 -0.113 0.000 0.905 100 T CB -0.602 68.239 68.868 -0.045 0.000 1.057 100 T HN 1.106 nan 8.240 nan 0.000 0.558 101 G N 0.573 109.235 108.800 -0.231 0.000 2.587 101 G HA2 0.388 4.356 3.960 0.013 0.000 0.686 101 G HA3 0.388 4.356 3.960 0.013 0.000 0.686 101 G C -0.507 174.276 174.900 -0.195 0.000 1.236 101 G CA -0.723 44.264 45.100 -0.189 0.000 0.820 101 G HN 0.939 nan 8.290 nan 0.000 0.645 102 A N 1.604 124.333 122.820 -0.152 0.000 2.279 102 A HA 0.702 5.030 4.320 0.013 0.000 0.306 102 A C 0.460 178.006 177.584 -0.065 0.000 1.300 102 A CA -0.177 51.794 52.037 -0.111 0.000 0.925 102 A CB 0.422 19.365 19.000 -0.094 0.000 1.152 102 A HN 0.607 nan 8.150 nan 0.000 0.544 103 K N 2.472 122.846 120.400 -0.043 0.000 2.123 103 K HA 0.528 4.856 4.320 0.013 0.000 0.248 103 K C -2.979 173.621 176.600 0.000 0.000 0.969 103 K CA -2.507 53.768 56.287 -0.019 0.000 0.882 103 K CB 0.493 32.987 32.500 -0.010 0.000 1.080 103 K HN 0.274 nan 8.250 nan 0.000 0.441 104 P HA 0.015 nan 4.420 nan 0.000 0.266 104 P C -0.518 176.810 177.300 0.046 0.000 1.195 104 P CA -0.404 62.713 63.100 0.028 0.000 0.768 104 P CB 0.332 32.048 31.700 0.027 0.000 0.838 105 L N 3.725 124.991 121.223 0.072 0.000 2.257 105 L HA 0.523 4.871 4.340 0.013 0.000 0.290 105 L C -0.008 176.963 176.870 0.167 0.000 1.044 105 L CA -0.932 53.972 54.840 0.106 0.000 0.810 105 L CB -0.190 41.920 42.059 0.085 0.000 1.193 105 L HN 0.410 nan 8.230 nan 0.000 0.425 106 A N 5.064 127.967 122.820 0.138 0.000 2.567 106 A HA 0.409 4.737 4.320 0.013 0.000 0.240 106 A C 1.460 179.146 177.584 0.171 0.000 1.053 106 A CA 0.618 52.728 52.037 0.122 0.000 0.755 106 A CB -0.567 18.487 19.000 0.090 0.000 0.978 106 A HN 2.252 nan 8.150 nan 0.000 0.507 107 A N 1.683 124.536 122.820 0.055 0.000 3.396 107 A HA -0.204 4.123 4.320 0.013 0.000 0.267 107 A C 0.199 177.589 177.584 -0.323 0.000 1.139 107 A CA 1.718 53.690 52.037 -0.109 0.000 1.115 107 A CB -2.476 16.438 19.000 -0.143 0.000 1.133 107 A HN 1.339 nan 8.150 nan 0.000 0.920 108 F N 1.022 120.977 119.950 0.008 0.000 2.449 108 F HA 0.388 4.921 4.527 0.010 0.000 0.344 108 F C -1.997 173.806 175.800 0.005 0.000 1.180 108 F CA -1.959 56.046 58.000 0.007 0.000 1.209 108 F CB 1.300 40.305 39.000 0.009 0.000 1.440 108 F HN 0.005 nan 8.300 nan 0.000 0.526 109 P HA -0.024 nan 4.420 nan 0.000 0.264 109 P C -0.243 177.102 177.300 0.074 0.000 1.183 109 P CA 0.583 63.719 63.100 0.059 0.000 0.763 109 P CB 0.867 32.578 31.700 0.018 0.000 0.807 110 Q N -1.897 117.937 119.800 0.057 0.000 2.374 110 Q HA -0.206 4.142 4.340 0.013 0.000 0.218 110 Q C -0.291 175.739 176.000 0.049 0.000 0.691 110 Q CA 1.399 57.229 55.803 0.045 0.000 1.340 110 Q CB -1.371 27.389 28.738 0.036 0.000 1.498 110 Q HN 0.649 nan 8.270 nan 0.000 0.739 111 E N -0.097 120.146 120.200 0.073 0.000 2.299 111 E HA 0.624 4.981 4.350 0.013 0.000 0.265 111 E C -0.280 176.344 176.600 0.040 0.000 0.911 111 E CA -0.207 56.224 56.400 0.053 0.000 0.789 111 E CB 1.836 31.576 29.700 0.067 0.000 1.246 111 E HN 0.188 nan 8.360 nan 0.000 0.427 112 T N -1.336 113.222 114.554 0.007 0.000 2.930 112 T HA 0.722 5.080 4.350 0.013 0.000 0.290 112 T C -0.796 173.897 174.700 -0.011 0.000 1.052 112 T CA -0.766 61.335 62.100 0.000 0.000 1.017 112 T CB 1.319 70.180 68.868 -0.013 0.000 1.137 112 T HN 0.305 nan 8.240 nan 0.000 0.511 113 I N 0.808 121.378 120.570 0.001 0.000 2.582 113 I HA 0.530 4.708 4.170 0.013 0.000 0.292 113 I C -0.452 175.679 176.117 0.023 0.000 1.066 113 I CA -0.286 61.025 61.300 0.019 0.000 1.053 113 I CB 2.351 40.367 38.000 0.027 0.000 1.241 113 I HN 0.884 nan 8.210 nan 0.000 0.421 114 T N 6.465 121.058 114.554 0.064 0.000 2.806 114 T HA 0.403 4.761 4.350 0.013 0.000 0.290 114 T C -0.195 174.542 174.700 0.061 0.000 0.966 114 T CA -0.422 61.650 62.100 -0.047 0.000 1.060 114 T CB 0.581 69.330 68.868 -0.198 0.000 0.927 114 T HN 0.533 nan 8.240 nan 0.000 0.485 115 E N 0.588 120.736 120.200 -0.087 0.000 2.239 115 E HA 0.598 4.955 4.350 0.013 0.000 0.261 115 E C 0.809 177.374 176.600 -0.058 0.000 1.016 115 E CA -0.747 55.672 56.400 0.031 0.000 0.882 115 E CB 1.451 31.157 29.700 0.011 0.000 1.190 115 E HN 0.867 nan 8.360 nan 0.000 0.415 116 G N 0.233 109.142 108.800 0.182 0.000 2.321 116 G HA2 -0.168 3.800 3.960 0.013 0.000 0.174 116 G HA3 -0.168 3.800 3.960 0.013 0.000 0.174 116 G C 0.630 175.770 174.900 0.400 0.000 1.008 116 G CA -0.343 44.888 45.100 0.217 0.000 0.739 116 G HN 0.399 nan 8.290 nan 0.000 0.502 117 L N 0.747 122.197 121.223 0.377 0.000 2.313 117 L HA 0.204 4.551 4.340 0.013 0.000 0.214 117 L C 0.506 177.458 176.870 0.136 0.000 1.119 117 L CA 0.354 55.330 54.840 0.227 0.000 0.809 117 L CB -0.194 41.941 42.059 0.126 0.000 0.933 117 L HN 0.053 nan 8.230 nan 0.000 0.449 118 D N 1.046 121.516 120.400 0.116 0.000 2.417 118 D HA 0.241 4.889 4.640 0.013 0.000 0.250 118 D C 1.205 177.540 176.300 0.058 0.000 1.166 118 D CA 1.071 55.112 54.000 0.069 0.000 0.881 118 D CB 1.057 41.890 40.800 0.055 0.000 1.164 118 D HN 0.256 nan 8.370 nan 0.000 0.467 119 G N 2.004 110.825 108.800 0.035 0.000 2.155 119 G HA2 -0.335 3.633 3.960 0.013 0.000 0.257 119 G HA3 -0.335 3.633 3.960 0.013 0.000 0.257 119 G C 0.971 175.882 174.900 0.018 0.000 0.983 119 G CA 0.479 45.588 45.100 0.015 0.000 0.676 119 G HN 0.507 nan 8.290 nan 0.000 0.528 120 L N 0.642 121.897 121.223 0.053 0.000 2.141 120 L HA 0.180 4.528 4.340 0.013 0.000 0.209 120 L C 2.653 179.545 176.870 0.036 0.000 1.094 120 L CA 2.765 57.653 54.840 0.080 0.000 0.763 120 L CB -0.486 41.662 42.059 0.148 0.000 0.908 120 L HN 0.474 nan 8.230 nan 0.000 0.437 121 R N -0.487 120.018 120.500 0.008 0.000 2.083 121 R HA -0.213 4.134 4.340 0.013 0.000 0.237 121 R C 1.982 178.262 176.300 -0.034 0.000 1.137 121 R CA 1.978 58.068 56.100 -0.016 0.000 0.951 121 R CB -0.124 30.161 30.300 -0.025 0.000 0.851 121 R HN 0.358 nan 8.270 nan 0.000 0.434 122 E N -0.006 120.168 120.200 -0.044 0.000 2.106 122 E HA -0.092 4.266 4.350 0.013 0.000 0.192 122 E C 2.125 178.651 176.600 -0.124 0.000 0.984 122 E CA 1.164 57.522 56.400 -0.069 0.000 0.806 122 E CB -0.039 29.624 29.700 -0.062 0.000 0.750 122 E HN 0.334 nan 8.360 nan 0.000 0.458 123 R N 0.058 120.469 120.500 -0.149 0.000 2.096 123 R HA -0.038 4.310 4.340 0.013 0.000 0.235 123 R C 2.301 178.377 176.300 -0.372 0.000 1.127 123 R CA 0.956 56.851 56.100 -0.342 0.000 0.968 123 R CB -0.373 29.782 30.300 -0.243 0.000 0.861 123 R HN 0.182 nan 8.270 nan 0.000 0.440 124 L N 0.739 121.923 121.223 -0.065 0.000 2.056 124 L HA -0.176 4.172 4.340 0.013 0.000 0.207 124 L C 2.637 179.544 176.870 0.063 0.000 1.078 124 L CA 1.353 56.246 54.840 0.088 0.000 0.749 124 L CB -0.369 41.742 42.059 0.087 0.000 0.901 124 L HN 0.141 nan 8.230 nan 0.000 0.433 125 K N 0.152 120.545 120.400 -0.011 0.000 2.063 125 K HA -0.270 4.057 4.320 0.013 0.000 0.208 125 K C 1.819 178.435 176.600 0.026 0.000 1.048 125 K CA 2.069 58.357 56.287 0.003 0.000 0.928 125 K CB -0.096 32.383 32.500 -0.035 0.000 0.713 125 K HN 0.175 nan 8.250 nan 0.000 0.442 126 D N -0.470 119.886 120.400 -0.072 0.000 2.117 126 D HA -0.192 4.455 4.640 0.013 0.000 0.197 126 D C 1.656 177.956 176.300 -0.000 0.000 0.987 126 D CA 1.332 55.273 54.000 -0.097 0.000 0.829 126 D CB -0.102 40.550 40.800 -0.246 0.000 0.961 126 D HN 0.251 nan 8.370 nan 0.000 0.460 127 Y N -0.693 119.619 120.300 0.021 0.000 2.242 127 Y HA -0.103 4.453 4.550 0.009 0.000 0.291 127 Y C 2.167 178.072 175.900 0.007 0.000 1.137 127 Y CA 0.651 58.748 58.100 -0.005 0.000 1.181 127 Y CB -1.205 37.248 38.460 -0.011 0.000 0.989 127 Y HN 0.137 nan 8.280 nan 0.000 0.527 128 Y N 1.045 121.407 120.300 0.104 0.000 2.181 128 Y HA -0.275 4.282 4.550 0.012 0.000 0.288 128 Y C 2.770 178.682 175.900 0.020 0.000 1.146 128 Y CA 2.311 60.435 58.100 0.040 0.000 1.164 128 Y CB -0.512 37.961 38.460 0.022 0.000 0.982 128 Y HN 0.237 nan 8.280 nan 0.000 0.515 129 T N -1.912 112.726 114.554 0.140 0.000 2.962 129 T HA -0.148 4.210 4.350 0.013 0.000 0.270 129 T C 1.532 176.225 174.700 -0.012 0.000 1.088 129 T CA 1.405 63.538 62.100 0.054 0.000 1.127 129 T CB -0.710 68.194 68.868 0.060 0.000 0.883 129 T HN 0.374 nan 8.240 nan 0.000 0.493 130 L N 0.607 121.831 121.223 0.001 0.000 2.612 130 L HA 0.405 4.753 4.340 0.013 0.000 0.230 130 L C 2.021 178.841 176.870 -0.083 0.000 1.140 130 L CA 0.399 55.228 54.840 -0.018 0.000 0.896 130 L CB -0.377 41.707 42.059 0.042 0.000 1.065 130 L HN 0.608 nan 8.230 nan 0.000 0.447 131 G N -0.306 108.400 108.800 -0.156 0.000 2.176 131 G HA2 -0.245 3.723 3.960 0.013 0.000 0.232 131 G HA3 -0.245 3.723 3.960 0.013 0.000 0.232 131 G C 0.397 175.148 174.900 -0.248 0.000 0.986 131 G CA -0.127 44.843 45.100 -0.216 0.000 0.643 131 G HN 0.459 nan 8.290 nan 0.000 0.522 132 A N 0.225 122.912 122.820 -0.222 0.000 2.450 132 A HA 0.690 5.018 4.320 0.013 0.000 0.255 132 A C 1.263 178.725 177.584 -0.204 0.000 1.096 132 A CA 0.341 52.233 52.037 -0.241 0.000 0.778 132 A CB 0.278 19.150 19.000 -0.213 0.000 1.031 132 A HN 0.279 nan 8.150 nan 0.000 0.494 133 R N 1.123 121.532 120.500 -0.152 0.000 2.509 133 R HA 0.232 4.580 4.340 0.013 0.000 0.297 133 R C -0.855 175.572 176.300 0.212 0.000 0.951 133 R CA 0.327 56.452 56.100 0.041 0.000 1.103 133 R CB -0.106 30.225 30.300 0.052 0.000 1.283 133 R HN 0.806 nan 8.270 nan 0.000 0.534 134 F N -2.183 117.788 119.950 0.034 0.000 2.741 134 F HA 0.824 5.359 4.527 0.014 0.000 0.313 134 F C -1.528 174.307 175.800 0.058 0.000 1.153 134 F CA -1.666 56.361 58.000 0.045 0.000 0.931 134 F CB 0.947 39.961 39.000 0.024 0.000 1.335 134 F HN -0.135 nan 8.300 nan 0.000 0.460 135 A N 1.427 124.419 122.820 0.288 0.000 2.524 135 A HA 0.895 5.222 4.320 0.013 0.000 0.286 135 A C -1.668 176.170 177.584 0.423 0.000 1.203 135 A CA -0.968 51.206 52.037 0.228 0.000 0.736 135 A CB 2.223 21.385 19.000 0.270 0.000 1.322 135 A HN 0.903 nan 8.150 nan 0.000 0.424 136 K N 0.234 120.864 120.400 0.383 0.000 2.543 136 K HA 0.372 4.700 4.320 0.013 0.000 0.255 136 K C -2.438 174.210 176.600 0.080 0.000 0.934 136 K CA -0.390 56.072 56.287 0.292 0.000 0.810 136 K CB 1.967 34.588 32.500 0.202 0.000 1.315 136 K HN 0.770 nan 8.250 nan 0.000 0.433 137 W N 5.743 126.813 121.300 -0.383 0.000 2.968 137 W HA 0.371 5.039 4.660 0.012 0.000 0.337 137 W C -1.568 174.773 176.519 -0.296 0.000 1.060 137 W CA -0.558 56.442 57.345 -0.575 0.000 1.240 137 W CB 1.326 29.929 29.460 -1.428 0.000 1.370 137 W HN 0.630 nan 8.180 nan 0.000 0.459 138 R N 4.212 124.567 120.500 -0.242 0.000 2.229 138 R HA 0.627 4.975 4.340 0.013 0.000 0.328 138 R C -0.541 175.686 176.300 -0.121 0.000 1.009 138 R CA -0.123 55.909 56.100 -0.114 0.000 0.864 138 R CB 1.132 31.357 30.300 -0.124 0.000 1.085 138 R HN 0.441 nan 8.270 nan 0.000 0.453 139 A N 4.436 127.289 122.820 0.055 0.000 2.274 139 A HA 0.407 4.735 4.320 0.013 0.000 0.309 139 A C -0.633 176.955 177.584 0.006 0.000 1.226 139 A CA -0.634 51.440 52.037 0.061 0.000 0.853 139 A CB 1.323 20.391 19.000 0.114 0.000 1.146 139 A HN 0.524 nan 8.150 nan 0.000 0.518 140 V N 4.731 124.634 119.914 -0.017 0.000 2.364 140 V HA 0.252 4.380 4.120 0.013 0.000 0.272 140 V C -0.389 175.696 176.094 -0.016 0.000 1.036 140 V CA -0.364 61.924 62.300 -0.020 0.000 0.880 140 V CB 0.860 32.663 31.823 -0.032 0.000 0.991 140 V HN 0.656 nan 8.190 nan 0.000 0.460 141 I N 4.738 125.300 120.570 -0.014 0.000 2.328 141 I HA 0.520 4.697 4.170 0.013 0.000 0.287 141 I C 0.724 176.824 176.117 -0.029 0.000 1.012 141 I CA -0.478 60.809 61.300 -0.022 0.000 1.195 141 I CB 1.078 39.065 38.000 -0.023 0.000 1.350 141 I HN 0.646 nan 8.210 nan 0.000 0.464 142 A N 7.523 130.327 122.820 -0.026 0.000 2.366 142 A HA 0.675 5.003 4.320 0.013 0.000 0.249 142 A C -0.192 177.356 177.584 -0.059 0.000 1.084 142 A CA -0.106 51.913 52.037 -0.030 0.000 0.794 142 A CB 0.832 19.826 19.000 -0.009 0.000 1.034 142 A HN 0.770 nan 8.150 nan 0.000 0.491 143 I N 0.436 120.951 120.570 -0.091 0.000 2.775 143 I HA 0.471 4.649 4.170 0.013 0.000 0.295 143 I C -1.752 174.285 176.117 -0.133 0.000 1.287 143 I CA -0.504 60.699 61.300 -0.162 0.000 1.029 143 I CB 2.149 39.942 38.000 -0.346 0.000 1.282 143 I HN 0.998 nan 8.210 nan 0.000 0.426 144 D N 5.149 125.495 120.400 -0.091 0.000 2.895 144 D HA 0.423 5.071 4.640 0.013 0.000 0.320 144 D C 0.315 176.615 176.300 -0.000 0.000 1.249 144 D CA 0.085 54.071 54.000 -0.024 0.000 0.997 144 D CB 1.089 41.894 40.800 0.009 0.000 1.430 144 D HN 0.451 nan 8.370 nan 0.000 0.558 145 A N -1.499 121.344 122.820 0.037 0.000 2.015 145 A HA 0.257 4.585 4.320 0.013 0.000 0.219 145 A C 1.998 179.602 177.584 0.034 0.000 1.163 145 A CA 3.454 55.520 52.037 0.049 0.000 0.646 145 A CB -0.879 18.151 19.000 0.051 0.000 0.806 145 A HN 0.856 nan 8.150 nan 0.000 0.448 146 Q N -3.062 116.753 119.800 0.025 0.000 2.142 146 Q HA 0.079 4.427 4.340 0.013 0.000 0.216 146 Q C 1.772 177.786 176.000 0.023 0.000 0.708 146 Q CA 1.195 57.013 55.803 0.025 0.000 0.879 146 Q CB -0.565 28.188 28.738 0.025 0.000 1.261 146 Q HN 0.859 nan 8.270 nan 0.000 0.452 147 T N -1.366 113.201 114.554 0.022 0.000 3.039 147 T HA 0.497 4.854 4.350 0.013 0.000 0.250 147 T C 0.814 175.534 174.700 0.033 0.000 1.052 147 T CA 0.382 62.499 62.100 0.028 0.000 1.125 147 T CB -0.015 68.870 68.868 0.028 0.000 0.908 147 T HN 0.338 nan 8.240 nan 0.000 0.473 148 L N 2.862 124.096 121.223 0.020 0.000 2.325 148 L HA 0.567 4.915 4.340 0.013 0.000 0.278 148 L C -2.640 174.222 176.870 -0.013 0.000 1.023 148 L CA -2.751 52.097 54.840 0.015 0.000 0.811 148 L CB 1.876 43.941 42.059 0.010 0.000 1.249 148 L HN -0.024 nan 8.230 nan 0.000 0.431 149 P HA 0.196 nan 4.420 nan 0.000 0.284 149 P C -0.670 176.645 177.300 0.025 0.000 1.258 149 P CA -0.492 62.610 63.100 0.003 0.000 0.824 149 P CB 1.176 32.864 31.700 -0.020 0.000 1.038 150 T N -2.022 112.565 114.554 0.054 0.000 2.899 150 T HA 0.365 4.722 4.350 0.013 0.000 0.295 150 T C 1.767 176.483 174.700 0.026 0.000 1.033 150 T CA -0.087 62.066 62.100 0.089 0.000 1.084 150 T CB 0.313 69.328 68.868 0.245 0.000 0.979 150 T HN 0.471 nan 8.240 nan 0.000 0.532 151 R N 1.981 122.509 120.500 0.047 0.000 2.113 151 R HA -0.042 4.306 4.340 0.013 0.000 0.244 151 R C 2.735 179.015 176.300 -0.033 0.000 1.142 151 R CA 2.617 58.730 56.100 0.022 0.000 0.953 151 R CB -2.094 28.236 30.300 0.050 0.000 0.860 151 R HN 0.983 nan 8.270 nan 0.000 0.438 152 G N -0.098 108.679 108.800 -0.037 0.000 2.421 152 G HA2 0.010 3.978 3.960 0.013 0.000 0.216 152 G HA3 0.010 3.978 3.960 0.013 0.000 0.216 152 G C 2.038 176.629 174.900 -0.515 0.000 1.171 152 G CA 1.623 46.587 45.100 -0.228 0.000 0.775 152 G HN 0.919 nan 8.290 nan 0.000 0.543 153 A N 0.531 122.972 122.820 -0.632 0.000 1.933 153 A HA 0.060 4.388 4.320 0.013 0.000 0.218 153 A C 2.411 179.862 177.584 -0.222 0.000 1.175 153 A CA 1.293 53.047 52.037 -0.472 0.000 0.628 153 A CB -0.315 18.500 19.000 -0.309 0.000 0.814 153 A HN 0.398 nan 8.150 nan 0.000 0.444 154 I N 0.498 120.982 120.570 -0.144 0.000 2.163 154 I HA -0.238 3.939 4.170 0.013 0.000 0.240 154 I C 2.932 179.005 176.117 -0.073 0.000 1.081 154 I CA 1.559 62.812 61.300 -0.078 0.000 1.353 154 I CB -0.335 37.641 38.000 -0.040 0.000 1.054 154 I HN 0.483 nan 8.210 nan 0.000 0.407 155 S N 0.458 116.114 115.700 -0.074 0.000 2.368 155 S HA -0.258 4.219 4.470 0.013 0.000 0.225 155 S C 1.919 176.479 174.600 -0.067 0.000 1.030 155 S CA 1.091 59.258 58.200 -0.055 0.000 0.999 155 S CB -0.670 62.509 63.200 -0.035 0.000 0.844 155 S HN 0.484 nan 8.310 nan 0.000 0.459 156 Q N 1.124 120.863 119.800 -0.102 0.000 2.119 156 Q HA -0.016 4.332 4.340 0.013 0.000 0.201 156 Q C 2.131 178.103 176.000 -0.047 0.000 0.972 156 Q CA 1.121 56.875 55.803 -0.082 0.000 0.847 156 Q CB -0.302 28.363 28.738 -0.123 0.000 0.903 156 Q HN 0.629 nan 8.270 nan 0.000 0.433 157 N N 0.354 119.026 118.700 -0.047 0.000 2.142 157 N HA -0.105 4.643 4.740 0.013 0.000 0.186 157 N C 1.757 177.260 175.510 -0.012 0.000 1.023 157 N CA 1.132 54.186 53.050 0.007 0.000 0.852 157 N CB -0.032 38.462 38.487 0.010 0.000 0.998 157 N HN 0.178 nan 8.380 nan 0.000 0.424 158 A N 1.394 124.186 122.820 -0.046 0.000 1.902 158 A HA -0.187 4.141 4.320 0.013 0.000 0.217 158 A C 2.164 179.696 177.584 -0.087 0.000 1.181 158 A CA 1.305 53.299 52.037 -0.073 0.000 0.623 158 A CB -0.562 18.396 19.000 -0.070 0.000 0.818 158 A HN 0.330 nan 8.150 nan 0.000 0.443 159 Q N -0.693 119.066 119.800 -0.069 0.000 2.084 159 Q HA -0.057 4.291 4.340 0.013 0.000 0.202 159 Q C 2.382 178.317 176.000 -0.109 0.000 0.978 159 Q CA 1.506 57.266 55.803 -0.071 0.000 0.844 159 Q CB -0.376 28.334 28.738 -0.045 0.000 0.898 159 Q HN 0.686 nan 8.270 nan 0.000 0.426 160 A N 0.467 123.223 122.820 -0.108 0.000 1.930 160 A HA -0.118 4.209 4.320 0.013 0.000 0.217 160 A C 2.018 179.299 177.584 -0.505 0.000 1.175 160 A CA 0.847 52.764 52.037 -0.201 0.000 0.627 160 A CB -0.550 18.456 19.000 0.010 0.000 0.815 160 A HN 0.300 nan 8.150 nan 0.000 0.443 161 L N -0.791 120.190 121.223 -0.402 0.000 2.046 161 L HA -0.219 4.129 4.340 0.013 0.000 0.208 161 L C 3.087 179.821 176.870 -0.227 0.000 1.077 161 L CA 1.135 55.701 54.840 -0.456 0.000 0.747 161 L CB -0.406 41.532 42.059 -0.202 0.000 0.896 161 L HN 0.456 nan 8.230 nan 0.000 0.432 162 A N -0.530 122.181 122.820 -0.182 0.000 1.898 162 A HA -0.167 4.161 4.320 0.013 0.000 0.216 162 A C 2.355 179.848 177.584 -0.152 0.000 1.181 162 A CA 1.073 53.031 52.037 -0.131 0.000 0.620 162 A CB -0.393 18.551 19.000 -0.094 0.000 0.819 162 A HN 0.243 nan 8.150 nan 0.000 0.442 163 R N -1.420 118.974 120.500 -0.176 0.000 2.091 163 R HA -0.196 4.152 4.340 0.013 0.000 0.238 163 R C 2.129 178.321 176.300 -0.180 0.000 1.136 163 R CA 1.914 57.916 56.100 -0.163 0.000 0.959 163 R CB -0.959 29.248 30.300 -0.156 0.000 0.856 163 R HN 0.802 nan 8.270 nan 0.000 0.437 164 Y N 0.941 120.979 120.300 -0.437 0.000 2.145 164 Y HA -0.203 4.355 4.550 0.013 0.000 0.286 164 Y C 2.235 178.013 175.900 -0.204 0.000 1.145 164 Y CA 1.525 59.383 58.100 -0.404 0.000 1.148 164 Y CB -0.475 37.511 38.460 -0.790 0.000 0.981 164 Y HN 0.039 nan 8.280 nan 0.000 0.507 165 A N 1.218 123.735 122.820 -0.505 0.000 1.873 165 A HA -0.072 4.256 4.320 0.013 0.000 0.215 165 A C 2.472 179.856 177.584 -0.334 0.000 1.186 165 A CA 1.974 53.687 52.037 -0.541 0.000 0.616 165 A CB -1.611 17.251 19.000 -0.230 0.000 0.823 165 A HN 0.716 nan 8.150 nan 0.000 0.442 166 A N -0.363 122.323 122.820 -0.225 0.000 1.940 166 A HA -0.092 4.236 4.320 0.013 0.000 0.219 166 A C 2.188 179.674 177.584 -0.163 0.000 1.176 166 A CA 1.592 53.529 52.037 -0.167 0.000 0.631 166 A CB -0.608 18.311 19.000 -0.135 0.000 0.814 166 A HN 0.479 nan 8.150 nan 0.000 0.446 167 L N -1.023 120.094 121.223 -0.175 0.000 2.056 167 L HA -0.237 4.111 4.340 0.013 0.000 0.207 167 L C 2.747 179.534 176.870 -0.138 0.000 1.078 167 L CA 1.285 56.047 54.840 -0.130 0.000 0.749 167 L CB -0.534 41.472 42.059 -0.087 0.000 0.901 167 L HN 0.515 nan 8.230 nan 0.000 0.433 168 C N -0.596 118.570 119.300 -0.224 0.000 2.436 168 C HA -0.183 4.285 4.460 0.013 0.000 0.277 168 C C 2.816 177.734 174.990 -0.120 0.000 1.241 168 C CA 0.696 59.607 59.018 -0.178 0.000 1.721 168 C CB -0.829 26.723 27.740 -0.313 0.000 2.043 168 C HN 0.529 nan 8.230 nan 0.000 0.472 169 Q N 0.215 119.932 119.800 -0.139 0.000 2.170 169 Q HA -0.222 4.126 4.340 0.013 0.000 0.203 169 Q C 2.189 178.130 176.000 -0.098 0.000 0.976 169 Q CA 1.383 57.127 55.803 -0.098 0.000 0.858 169 Q CB -0.299 28.381 28.738 -0.097 0.000 0.907 169 Q HN 0.733 nan 8.270 nan 0.000 0.433 170 E N 0.290 120.425 120.200 -0.107 0.000 2.150 170 E HA -0.145 4.213 4.350 0.013 0.000 0.193 170 E C 1.557 178.086 176.600 -0.118 0.000 0.985 170 E CA 0.852 57.191 56.400 -0.103 0.000 0.814 170 E CB 0.053 29.696 29.700 -0.095 0.000 0.752 170 E HN 0.323 nan 8.360 nan 0.000 0.466 171 A N -0.067 122.682 122.820 -0.119 0.000 2.123 171 A HA 0.225 4.553 4.320 0.013 0.000 0.214 171 A C 1.718 179.144 177.584 -0.263 0.000 1.152 171 A CA 1.005 52.950 52.037 -0.153 0.000 0.728 171 A CB -0.088 18.865 19.000 -0.078 0.000 0.814 171 A HN 0.457 nan 8.150 nan 0.000 0.464 172 G N -1.999 106.692 108.800 -0.181 0.000 2.144 172 G HA2 -0.129 3.839 3.960 0.013 0.000 0.218 172 G HA3 -0.129 3.839 3.960 0.013 0.000 0.218 172 G C -0.237 174.686 174.900 0.037 0.000 0.988 172 G CA 0.092 45.086 45.100 -0.176 0.000 0.659 172 G HN 0.357 nan 8.290 nan 0.000 0.522 173 L N 0.981 122.242 121.223 0.063 0.000 2.307 173 L HA 0.640 4.988 4.340 0.013 0.000 0.284 173 L C 0.819 177.743 176.870 0.090 0.000 1.023 173 L CA -0.980 53.945 54.840 0.143 0.000 0.810 173 L CB 2.034 44.178 42.059 0.140 0.000 1.231 173 L HN -0.042 nan 8.230 nan 0.000 0.423 174 V N 5.618 125.619 119.914 0.145 0.000 2.479 174 V HA 0.183 4.311 4.120 0.013 0.000 0.281 174 V C -1.901 174.277 176.094 0.140 0.000 1.031 174 V CA -0.987 61.381 62.300 0.114 0.000 1.038 174 V CB 0.676 32.569 31.823 0.117 0.000 0.981 174 V HN 0.598 nan 8.190 nan 0.000 0.478 175 P HA 0.384 nan 4.420 nan 0.000 0.297 175 P C -0.525 176.887 177.300 0.186 0.000 1.319 175 P CA -0.418 62.726 63.100 0.074 0.000 0.810 175 P CB 1.054 32.597 31.700 -0.262 0.000 0.947 176 I N 3.647 124.401 120.570 0.307 0.000 2.379 176 I HA 0.101 4.279 4.170 0.013 0.000 0.290 176 I C 0.457 176.744 176.117 0.283 0.000 1.063 176 I CA -0.563 60.871 61.300 0.223 0.000 1.351 176 I CB 0.905 39.024 38.000 0.199 0.000 1.410 176 I HN 0.020 nan 8.210 nan 0.000 0.505 177 V N 7.146 127.162 119.914 0.169 0.000 2.368 177 V HA 0.134 4.262 4.120 0.013 0.000 0.266 177 V C 0.419 176.543 176.094 0.051 0.000 1.045 177 V CA -0.310 62.064 62.300 0.124 0.000 0.899 177 V CB 0.932 32.752 31.823 -0.004 0.000 1.006 177 V HN 0.707 nan 8.190 nan 0.000 0.470 178 E N 8.142 128.386 120.200 0.073 0.000 2.256 178 E HA 0.356 4.714 4.350 0.013 0.000 0.243 178 E C -2.676 173.951 176.600 0.046 0.000 0.925 178 E CA -1.923 54.507 56.400 0.050 0.000 0.748 178 E CB 1.677 31.411 29.700 0.057 0.000 1.206 178 E HN 0.439 nan 8.360 nan 0.000 0.428 179 P HA 0.224 nan 4.420 nan 0.000 0.285 179 P C -1.073 176.239 177.300 0.019 0.000 1.448 179 P CA -0.363 62.746 63.100 0.015 0.000 0.953 179 P CB 0.764 32.455 31.700 -0.016 0.000 1.175 180 E N 3.380 123.593 120.200 0.022 0.000 2.115 180 E HA 0.273 4.631 4.350 0.013 0.000 0.282 180 E C -0.780 175.830 176.600 0.016 0.000 0.987 180 E CA -0.833 55.585 56.400 0.029 0.000 0.797 180 E CB 0.898 30.617 29.700 0.031 0.000 1.086 180 E HN 0.109 nan 8.360 nan 0.000 0.397 181 V N 6.696 126.621 119.914 0.019 0.000 2.427 181 V HA 0.086 4.213 4.120 0.013 0.000 0.268 181 V C 0.527 176.633 176.094 0.020 0.000 1.046 181 V CA -0.314 61.987 62.300 0.002 0.000 0.970 181 V CB 0.495 32.315 31.823 -0.006 0.000 1.001 181 V HN 0.703 nan 8.190 nan 0.000 0.476 182 L N 6.706 127.934 121.223 0.007 0.000 2.477 182 L HA 0.147 4.495 4.340 0.013 0.000 0.272 182 L C 1.533 178.461 176.870 0.097 0.000 1.157 182 L CA 0.155 55.017 54.840 0.036 0.000 0.889 182 L CB 0.729 42.801 42.059 0.021 0.000 1.158 182 L HN 0.831 nan 8.230 nan 0.000 0.473 183 M N 1.315 120.989 119.600 0.123 0.000 2.476 183 M HA 0.024 4.512 4.480 0.013 0.000 0.262 183 M C 0.283 176.659 176.300 0.127 0.000 1.111 183 M CA 0.930 56.340 55.300 0.182 0.000 1.127 183 M CB 0.103 32.758 32.600 0.092 0.000 1.376 183 M HN 0.547 nan 8.290 nan 0.000 0.465 184 D N 0.740 121.187 120.400 0.078 0.000 2.788 184 D HA 0.335 4.983 4.640 0.013 0.000 0.289 184 D C 0.502 176.827 176.300 0.041 0.000 1.340 184 D CA -0.241 53.787 54.000 0.048 0.000 0.831 184 D CB -0.301 40.515 40.800 0.025 0.000 1.103 184 D HN 0.324 nan 8.370 nan 0.000 0.476 185 G N 0.945 109.778 108.800 0.055 0.000 2.510 185 G HA2 0.353 4.320 3.960 0.013 0.000 0.280 185 G HA3 0.353 4.320 3.960 0.013 0.000 0.280 185 G C -1.468 173.453 174.900 0.035 0.000 1.386 185 G CA -1.126 43.995 45.100 0.035 0.000 1.047 185 G HN -0.094 nan 8.290 nan 0.000 0.527 186 P HA 0.028 nan 4.420 nan 0.000 0.218 186 P C 0.419 177.740 177.300 0.034 0.000 1.148 186 P CA 0.945 64.059 63.100 0.024 0.000 0.822 186 P CB 0.238 31.948 31.700 0.018 0.000 0.784 187 S N -0.227 115.501 115.700 0.046 0.000 2.473 187 S HA 0.477 4.954 4.470 0.013 0.000 0.307 187 S C 0.322 175.001 174.600 0.132 0.000 1.094 187 S CA -0.740 57.502 58.200 0.070 0.000 1.070 187 S CB 1.453 64.688 63.200 0.059 0.000 1.019 187 S HN 0.163 nan 8.310 nan 0.000 0.480 188 R N 1.353 121.936 120.500 0.139 0.000 2.521 188 R HA 0.268 4.616 4.340 0.013 0.000 0.436 188 R C -0.412 175.906 176.300 0.030 0.000 0.917 188 R CA -0.378 55.812 56.100 0.151 0.000 1.080 188 R CB -0.340 30.007 30.300 0.079 0.000 1.530 188 R HN 0.466 nan 8.270 nan 0.000 0.596 189 Q N 1.363 121.200 119.800 0.062 0.000 2.155 189 Q HA 0.102 4.450 4.340 0.013 0.000 0.220 189 Q C -0.222 175.776 176.000 -0.004 0.000 0.819 189 Q CA -0.396 55.402 55.803 -0.009 0.000 1.032 189 Q CB 0.630 29.378 28.738 0.016 0.000 1.151 189 Q HN 0.481 nan 8.270 nan 0.000 0.487 190 H N -0.397 118.682 119.070 0.015 0.000 2.690 190 H HA 0.271 4.835 4.556 0.013 0.000 0.365 190 H C 0.247 175.586 175.328 0.019 0.000 1.142 190 H CA -0.017 56.042 56.048 0.019 0.000 1.417 190 H CB 0.678 30.454 29.762 0.023 0.000 1.446 190 H HN -0.015 nan 8.280 nan 0.000 0.599 191 S N 1.584 117.335 115.700 0.084 0.000 2.645 191 S HA 0.122 4.600 4.470 0.013 0.000 0.266 191 S C 1.407 176.051 174.600 0.073 0.000 1.258 191 S CA -0.649 57.568 58.200 0.028 0.000 0.990 191 S CB 0.908 64.132 63.200 0.040 0.000 0.967 191 S HN 0.772 nan 8.310 nan 0.000 0.556 192 I N 0.366 120.958 120.570 0.036 0.000 2.546 192 I HA -0.119 4.059 4.170 0.013 0.000 0.255 192 I C 1.962 178.149 176.117 0.118 0.000 1.163 192 I CA 1.125 62.464 61.300 0.065 0.000 1.457 192 I CB -0.424 37.585 38.000 0.016 0.000 1.092 192 I HN 0.816 nan 8.210 nan 0.000 0.434 193 T N 0.443 115.048 114.554 0.086 0.000 2.857 193 T HA -0.164 4.194 4.350 0.013 0.000 0.266 193 T C 1.912 176.718 174.700 0.177 0.000 1.048 193 T CA 1.199 63.359 62.100 0.100 0.000 1.139 193 T CB -0.186 68.702 68.868 0.032 0.000 0.874 193 T HN 0.239 nan 8.240 nan 0.000 0.455 194 R N 1.061 121.654 120.500 0.155 0.000 2.075 194 R HA 0.012 4.359 4.340 0.013 0.000 0.232 194 R C 2.569 178.965 176.300 0.160 0.000 1.126 194 R CA 1.371 57.562 56.100 0.151 0.000 0.963 194 R CB -1.422 28.969 30.300 0.152 0.000 0.858 194 R HN 0.433 nan 8.270 nan 0.000 0.435 195 C N -0.070 119.363 119.300 0.223 0.000 2.425 195 C HA -0.038 4.429 4.460 0.013 0.000 0.277 195 C C 2.499 177.580 174.990 0.152 0.000 1.280 195 C CA 0.670 59.796 59.018 0.180 0.000 1.744 195 C CB -1.590 26.291 27.740 0.234 0.000 1.989 195 C HN 0.617 nan 8.230 nan 0.000 0.491 196 F N 1.905 121.891 119.950 0.060 0.000 2.075 196 F HA -0.082 4.453 4.527 0.014 0.000 0.297 196 F C 2.384 178.216 175.800 0.053 0.000 1.113 196 F CA 2.219 60.252 58.000 0.055 0.000 1.218 196 F CB -0.438 38.593 39.000 0.051 0.000 0.984 196 F HN 0.172 nan 8.300 nan 0.000 0.472 197 E N 0.273 120.598 120.200 0.208 0.000 2.051 197 E HA -0.151 4.207 4.350 0.013 0.000 0.192 197 E C 2.548 179.135 176.600 -0.021 0.000 0.991 197 E CA 1.458 57.912 56.400 0.089 0.000 0.799 197 E CB -0.942 28.851 29.700 0.155 0.000 0.748 197 E HN 0.359 nan 8.360 nan 0.000 0.449 198 V N 1.362 121.277 119.914 0.001 0.000 2.295 198 V HA -0.237 3.891 4.120 0.013 0.000 0.246 198 V C 2.397 178.462 176.094 -0.048 0.000 1.049 198 V CA 2.192 64.478 62.300 -0.022 0.000 1.024 198 V CB -0.874 30.930 31.823 -0.030 0.000 0.648 198 V HN 0.279 nan 8.190 nan 0.000 0.447 199 T N -0.727 113.787 114.554 -0.066 0.000 2.833 199 T HA -0.237 4.121 4.350 0.013 0.000 0.269 199 T C 1.940 176.572 174.700 -0.113 0.000 1.054 199 T CA 1.708 63.764 62.100 -0.074 0.000 1.135 199 T CB -0.192 68.638 68.868 -0.064 0.000 0.869 199 T HN 0.444 nan 8.240 nan 0.000 0.466 200 K N 0.652 120.924 120.400 -0.213 0.000 2.057 200 K HA -0.074 4.253 4.320 0.013 0.000 0.207 200 K C 2.120 178.686 176.600 -0.057 0.000 1.049 200 K CA 1.087 57.244 56.287 -0.216 0.000 0.931 200 K CB -0.172 32.111 32.500 -0.361 0.000 0.714 200 K HN 0.152 nan 8.250 nan 0.000 0.440 201 V N 0.509 120.401 119.914 -0.037 0.000 2.453 201 V HA -0.176 3.952 4.120 0.013 0.000 0.247 201 V C 2.245 178.378 176.094 0.065 0.000 1.048 201 V CA 1.143 63.461 62.300 0.029 0.000 1.049 201 V CB 0.085 31.913 31.823 0.009 0.000 0.672 201 V HN 0.135 nan 8.190 nan 0.000 0.457 202 V N -0.018 119.908 119.914 0.020 0.000 2.261 202 V HA -0.254 3.874 4.120 0.013 0.000 0.246 202 V C 2.309 178.421 176.094 0.029 0.000 1.047 202 V CA 2.066 64.374 62.300 0.013 0.000 1.015 202 V CB -0.497 31.322 31.823 -0.007 0.000 0.642 202 V HN 0.429 nan 8.190 nan 0.000 0.446 203 L N -0.622 120.631 121.223 0.051 0.000 2.093 203 L HA -0.191 4.157 4.340 0.013 0.000 0.208 203 L C 2.594 179.582 176.870 0.197 0.000 1.085 203 L CA 1.925 56.836 54.840 0.119 0.000 0.755 203 L CB -0.832 41.295 42.059 0.113 0.000 0.904 203 L HN 0.489 nan 8.230 nan 0.000 0.435 204 H N 0.084 119.193 119.070 0.064 0.000 2.319 204 H HA -0.168 4.396 4.556 0.013 0.000 0.299 204 H C 2.119 177.491 175.328 0.073 0.000 1.092 204 H CA 2.346 58.432 56.048 0.065 0.000 1.302 204 H CB -0.039 29.731 29.762 0.012 0.000 1.373 204 H HN 0.120 nan 8.280 nan 0.000 0.497 205 T N -0.303 114.238 114.554 -0.022 0.000 2.812 205 T HA -0.077 4.281 4.350 0.013 0.000 0.264 205 T C 2.298 176.939 174.700 -0.098 0.000 1.042 205 T CA 1.057 63.110 62.100 -0.079 0.000 1.140 205 T CB -0.480 68.397 68.868 0.014 0.000 0.870 205 T HN 0.136 nan 8.240 nan 0.000 0.445 206 V N 0.916 120.771 119.914 -0.099 0.000 2.282 206 V HA -0.176 3.952 4.120 0.013 0.000 0.249 206 V C 2.068 177.991 176.094 -0.285 0.000 1.057 206 V CA 1.795 63.967 62.300 -0.213 0.000 1.032 206 V CB -0.698 30.940 31.823 -0.310 0.000 0.645 206 V HN 0.444 nan 8.190 nan 0.000 0.447 207 F N -0.032 119.864 119.950 -0.090 0.000 2.367 207 F HA -0.029 4.508 4.527 0.016 0.000 0.298 207 F C 2.348 178.178 175.800 0.050 0.000 1.094 207 F CA 1.580 59.546 58.000 -0.056 0.000 1.409 207 F CB -0.210 38.676 39.000 -0.190 0.000 1.064 207 F HN 0.028 nan 8.300 nan 0.000 0.528 208 K N 0.476 120.890 120.400 0.024 0.000 2.026 208 K HA -0.183 4.144 4.320 0.013 0.000 0.208 208 K C 1.909 178.578 176.600 0.115 0.000 1.048 208 K CA 1.622 57.905 56.287 -0.006 0.000 0.929 208 K CB -0.009 32.369 32.500 -0.203 0.000 0.713 208 K HN 0.085 nan 8.250 nan 0.000 0.439 209 E N 0.858 121.083 120.200 0.041 0.000 2.072 209 E HA -0.131 4.227 4.350 0.013 0.000 0.190 209 E C 2.199 178.836 176.600 0.062 0.000 0.982 209 E CA 0.766 57.187 56.400 0.034 0.000 0.803 209 E CB -0.168 29.515 29.700 -0.029 0.000 0.755 209 E HN 0.361 nan 8.360 nan 0.000 0.453 210 L N 0.210 121.478 121.223 0.075 0.000 2.043 210 L HA -0.207 4.141 4.340 0.013 0.000 0.212 210 L C 2.515 179.507 176.870 0.203 0.000 1.075 210 L CA 1.389 56.313 54.840 0.140 0.000 0.752 210 L CB -0.526 41.674 42.059 0.236 0.000 0.891 210 L HN 0.067 nan 8.230 nan 0.000 0.432 211 F N 0.973 121.035 119.950 0.186 0.000 2.095 211 F HA -0.254 4.281 4.527 0.012 0.000 0.298 211 F C 2.459 178.242 175.800 -0.029 0.000 1.104 211 F CA 1.881 59.915 58.000 0.055 0.000 1.232 211 F CB -0.064 39.031 39.000 0.159 0.000 0.987 211 F HN 0.013 nan 8.300 nan 0.000 0.475 212 E N -0.205 120.121 120.200 0.210 0.000 2.204 212 E HA -0.094 4.264 4.350 0.013 0.000 0.194 212 E C 1.796 178.359 176.600 -0.061 0.000 0.989 212 E CA 0.755 57.201 56.400 0.077 0.000 0.824 212 E CB -0.218 29.559 29.700 0.128 0.000 0.756 212 E HN 0.450 nan 8.360 nan 0.000 0.477 213 A N 0.349 123.129 122.820 -0.067 0.000 2.278 213 A HA 0.096 4.423 4.320 0.013 0.000 0.212 213 A C 0.277 177.770 177.584 -0.152 0.000 1.213 213 A CA -0.067 51.912 52.037 -0.097 0.000 0.840 213 A CB -0.212 18.741 19.000 -0.079 0.000 0.866 213 A HN 0.185 nan 8.150 nan 0.000 0.489 214 R N -1.664 118.692 120.500 -0.240 0.000 3.531 214 R HA -0.124 4.224 4.340 0.013 0.000 0.280 214 R C -0.565 175.587 176.300 -0.248 0.000 1.130 214 R CA 0.535 56.455 56.100 -0.299 0.000 0.757 214 R CB -2.618 27.542 30.300 -0.233 0.000 1.218 214 R HN 0.275 nan 8.270 nan 0.000 0.454 215 V N 1.358 121.144 119.914 -0.213 0.000 2.715 215 V HA 0.072 4.200 4.120 0.013 0.000 0.299 215 V C 0.805 176.781 176.094 -0.197 0.000 1.054 215 V CA -0.231 61.988 62.300 -0.136 0.000 1.077 215 V CB 1.177 32.992 31.823 -0.013 0.000 0.972 215 V HN 0.191 nan 8.190 nan 0.000 0.484 216 L N 5.497 126.655 121.223 -0.108 0.000 2.342 216 L HA 0.310 4.658 4.340 0.013 0.000 0.285 216 L C 0.677 177.607 176.870 0.100 0.000 1.095 216 L CA 0.409 55.197 54.840 -0.087 0.000 0.843 216 L CB 0.074 42.101 42.059 -0.052 0.000 1.201 216 L HN 0.510 nan 8.230 nan 0.000 0.445 217 F N 1.588 121.573 119.950 0.058 0.000 2.202 217 F HA -0.137 4.397 4.527 0.012 0.000 0.301 217 F C 1.931 177.778 175.800 0.077 0.000 1.082 217 F CA 1.034 59.099 58.000 0.107 0.000 1.313 217 F CB -0.684 38.396 39.000 0.132 0.000 1.024 217 F HN 0.601 nan 8.300 nan 0.000 0.495 218 E N -0.651 119.687 120.200 0.229 0.000 2.338 218 E HA -0.021 4.337 4.350 0.013 0.000 0.197 218 E C 1.993 178.650 176.600 0.096 0.000 1.007 218 E CA 0.930 57.412 56.400 0.136 0.000 0.849 218 E CB -0.468 29.283 29.700 0.085 0.000 0.774 218 E HN 0.283 nan 8.360 nan 0.000 0.506 219 G N 0.510 109.366 108.800 0.093 0.000 4.098 219 G HA2 0.429 4.397 3.960 0.013 0.000 0.300 219 G HA3 0.429 4.397 3.960 0.013 0.000 0.300 219 G C -0.086 174.852 174.900 0.064 0.000 1.187 219 G CA -0.341 44.794 45.100 0.059 0.000 0.964 219 G HN 0.120 nan 8.290 nan 0.000 0.559 220 M N -1.282 118.371 119.600 0.088 0.000 2.622 220 M HA 0.726 5.214 4.480 0.013 0.000 0.276 220 M C -2.021 174.308 176.300 0.049 0.000 1.265 220 M CA -1.080 54.266 55.300 0.077 0.000 0.850 220 M CB 2.120 34.790 32.600 0.116 0.000 1.720 220 M HN -0.264 nan 8.290 nan 0.000 0.465 221 I N 2.380 122.964 120.570 0.022 0.000 2.545 221 I HA 0.516 4.694 4.170 0.013 0.000 0.292 221 I C -1.204 174.898 176.117 -0.025 0.000 1.040 221 I CA -0.728 60.552 61.300 -0.033 0.000 1.068 221 I CB 1.847 39.789 38.000 -0.097 0.000 1.251 221 I HN 0.771 nan 8.210 nan 0.000 0.424 222 L N 6.259 127.438 121.223 -0.075 0.000 2.307 222 L HA 0.444 4.792 4.340 0.013 0.000 0.282 222 L C 0.015 176.793 176.870 -0.152 0.000 1.051 222 L CA -0.005 54.786 54.840 -0.082 0.000 0.804 222 L CB 0.751 42.768 42.059 -0.071 0.000 1.197 222 L HN 0.640 nan 8.230 nan 0.000 0.431 223 K N 6.815 127.160 120.400 -0.091 0.000 2.624 223 K HA 0.500 4.828 4.320 0.013 0.000 0.200 223 K C -2.807 173.780 176.600 -0.021 0.000 1.036 223 K CA -1.534 54.707 56.287 -0.077 0.000 1.029 223 K CB 0.991 33.488 32.500 -0.006 0.000 1.317 223 K HN 0.395 nan 8.250 nan 0.000 0.555 224 P HA 0.149 nan 4.420 nan 0.000 0.285 224 P C -0.950 176.470 177.300 0.200 0.000 1.280 224 P CA -0.622 62.512 63.100 0.057 0.000 0.862 224 P CB 0.837 32.554 31.700 0.028 0.000 1.153 225 N N 1.233 120.033 118.700 0.166 0.000 2.371 225 N HA 0.062 4.810 4.740 0.013 0.000 0.243 225 N C 0.028 175.673 175.510 0.225 0.000 1.287 225 N CA 0.014 53.172 53.050 0.180 0.000 0.911 225 N CB 0.231 38.779 38.487 0.102 0.000 1.142 225 N HN 0.384 nan 8.380 nan 0.000 0.451 226 M N 0.371 120.035 119.600 0.106 0.000 2.247 226 M HA 0.162 4.650 4.480 0.013 0.000 0.326 226 M C -0.083 176.208 176.300 -0.015 0.000 1.134 226 M CA -0.927 54.341 55.300 -0.054 0.000 1.136 226 M CB 1.251 33.672 32.600 -0.299 0.000 1.454 226 M HN 0.196 nan 8.290 nan 0.000 0.467 227 V N 3.558 123.467 119.914 -0.008 0.000 2.397 227 V HA 0.256 4.384 4.120 0.013 0.000 0.262 227 V C -0.153 175.933 176.094 -0.013 0.000 1.047 227 V CA 0.324 62.654 62.300 0.050 0.000 1.003 227 V CB -0.511 31.405 31.823 0.155 0.000 1.037 227 V HN 0.620 nan 8.190 nan 0.000 0.480 228 I N 3.608 124.183 120.570 0.008 0.000 2.913 228 I HA 0.466 4.644 4.170 0.013 0.000 0.302 228 I C -0.838 175.275 176.117 -0.008 0.000 1.246 228 I CA -0.791 60.483 61.300 -0.042 0.000 1.010 228 I CB 2.631 40.578 38.000 -0.088 0.000 1.259 228 I HN 0.649 nan 8.210 nan 0.000 0.434 229 D N 4.228 124.587 120.400 -0.068 0.000 2.371 229 D HA 0.349 4.997 4.640 0.013 0.000 0.242 229 D C 0.427 176.537 176.300 -0.316 0.000 1.218 229 D CA -0.283 53.609 54.000 -0.179 0.000 0.945 229 D CB 0.300 41.019 40.800 -0.135 0.000 1.137 229 D HN 0.625 nan 8.370 nan 0.000 0.464 230 G N -0.854 107.537 108.800 -0.681 0.000 2.614 230 G HA2 0.019 3.987 3.960 0.013 0.000 0.239 230 G HA3 0.019 3.987 3.960 0.013 0.000 0.239 230 G C 0.683 175.464 174.900 -0.198 0.000 1.240 230 G CA -0.553 44.208 45.100 -0.564 0.000 0.842 230 G HN 0.549 nan 8.290 nan 0.000 0.584 231 K N -0.339 120.010 120.400 -0.085 0.000 2.152 231 K HA -0.110 4.217 4.320 0.013 0.000 0.206 231 K C 0.727 177.303 176.600 -0.040 0.000 1.048 231 K CA 1.561 57.824 56.287 -0.041 0.000 0.933 231 K CB 0.117 32.612 32.500 -0.009 0.000 0.721 231 K HN 0.444 nan 8.250 nan 0.000 0.447 232 D N -1.027 119.347 120.400 -0.043 0.000 2.368 232 D HA 0.101 4.749 4.640 0.013 0.000 0.218 232 D C -0.461 175.815 176.300 -0.040 0.000 1.112 232 D CA 0.195 54.177 54.000 -0.030 0.000 0.834 232 D CB 1.238 42.031 40.800 -0.013 0.000 0.953 232 D HN 0.187 nan 8.370 nan 0.000 0.505 233 A N 0.806 123.585 122.820 -0.067 0.000 3.234 233 A HA 0.196 4.523 4.320 0.013 0.000 0.247 233 A C 0.008 177.551 177.584 -0.068 0.000 0.938 233 A CA -0.540 51.459 52.037 -0.063 0.000 1.039 233 A CB 0.332 19.290 19.000 -0.070 0.000 1.197 233 A HN -0.167 nan 8.150 nan 0.000 0.498 234 R N 1.278 121.748 120.500 -0.051 0.000 2.325 234 R HA 0.261 4.608 4.340 0.013 0.000 0.323 234 R C 0.471 176.759 176.300 -0.020 0.000 1.177 234 R CA 0.013 56.091 56.100 -0.037 0.000 1.018 234 R CB -0.058 30.230 30.300 -0.021 0.000 1.070 234 R HN 0.737 nan 8.270 nan 0.000 0.495 235 I N -1.229 119.329 120.570 -0.021 0.000 4.456 235 I HA 0.316 4.494 4.170 0.013 0.000 0.329 235 I C 0.704 176.820 176.117 -0.003 0.000 1.313 235 I CA -0.180 61.114 61.300 -0.010 0.000 1.205 235 I CB 0.288 38.280 38.000 -0.014 0.000 1.179 235 I HN 0.163 nan 8.210 nan 0.000 0.419 236 A N 2.133 124.949 122.820 -0.006 0.000 2.477 236 A HA 0.585 4.913 4.320 0.013 0.000 0.246 236 A C 0.848 178.451 177.584 0.032 0.000 1.078 236 A CA 0.347 52.385 52.037 0.000 0.000 0.770 236 A CB -0.261 18.729 19.000 -0.017 0.000 1.011 236 A HN 0.571 nan 8.150 nan 0.000 0.494 237 S N 1.943 117.664 115.700 0.035 0.000 2.608 237 S HA 0.250 4.728 4.470 0.013 0.000 0.261 237 S C 1.192 175.864 174.600 0.120 0.000 1.314 237 S CA -0.104 58.133 58.200 0.062 0.000 0.992 237 S CB 0.790 64.015 63.200 0.041 0.000 0.935 237 S HN 0.723 nan 8.310 nan 0.000 0.564 238 V N 1.740 121.743 119.914 0.149 0.000 2.287 238 V HA -0.190 3.938 4.120 0.013 0.000 0.248 238 V C 2.698 178.900 176.094 0.180 0.000 1.053 238 V CA 2.539 64.978 62.300 0.231 0.000 1.027 238 V CB -1.360 30.520 31.823 0.095 0.000 0.646 238 V HN 0.923 nan 8.190 nan 0.000 0.447 239 E N -0.260 120.001 120.200 0.101 0.000 2.118 239 E HA -0.259 4.099 4.350 0.013 0.000 0.195 239 E C 2.233 178.857 176.600 0.041 0.000 0.992 239 E CA 1.614 58.056 56.400 0.069 0.000 0.804 239 E CB -0.181 29.548 29.700 0.048 0.000 0.741 239 E HN 0.730 nan 8.360 nan 0.000 0.458 240 E N 0.090 120.305 120.200 0.024 0.000 2.072 240 E HA -0.129 4.229 4.350 0.013 0.000 0.190 240 E C 1.945 178.529 176.600 -0.027 0.000 0.982 240 E CA 0.814 57.209 56.400 -0.008 0.000 0.803 240 E CB 0.185 29.875 29.700 -0.016 0.000 0.755 240 E HN 0.067 nan 8.360 nan 0.000 0.453 241 V N 1.385 121.266 119.914 -0.056 0.000 2.295 241 V HA -0.289 3.839 4.120 0.013 0.000 0.246 241 V C 2.464 178.478 176.094 -0.135 0.000 1.049 241 V CA 1.923 64.117 62.300 -0.177 0.000 1.024 241 V CB -0.764 30.743 31.823 -0.526 0.000 0.648 241 V HN 0.458 nan 8.190 nan 0.000 0.447 242 A N -0.179 122.610 122.820 -0.051 0.000 1.877 242 A HA -0.219 4.109 4.320 0.013 0.000 0.216 242 A C 2.331 179.941 177.584 0.043 0.000 1.186 242 A CA 2.446 54.482 52.037 -0.001 0.000 0.620 242 A CB -0.869 18.169 19.000 0.062 0.000 0.822 242 A HN 0.612 nan 8.150 nan 0.000 0.443 243 E N 0.391 120.619 120.200 0.046 0.000 2.031 243 E HA -0.211 4.147 4.350 0.013 0.000 0.193 243 E C 2.028 178.692 176.600 0.107 0.000 0.994 243 E CA 1.677 58.117 56.400 0.068 0.000 0.800 243 E CB -0.692 29.020 29.700 0.020 0.000 0.752 243 E HN 0.731 nan 8.360 nan 0.000 0.447 244 K N -0.219 120.224 120.400 0.072 0.000 2.148 244 K HA -0.061 4.266 4.320 0.013 0.000 0.204 244 K C 2.555 179.335 176.600 0.299 0.000 1.050 244 K CA 1.520 57.902 56.287 0.157 0.000 0.942 244 K CB -0.147 32.401 32.500 0.082 0.000 0.724 244 K HN 0.369 nan 8.250 nan 0.000 0.446 245 T N 1.090 115.742 114.554 0.163 0.000 2.737 245 T HA -0.094 4.264 4.350 0.013 0.000 0.265 245 T C 2.042 176.871 174.700 0.214 0.000 1.038 245 T CA 1.050 63.238 62.100 0.145 0.000 1.144 245 T CB -0.167 68.693 68.868 -0.013 0.000 0.866 245 T HN -0.066 nan 8.240 nan 0.000 0.434 246 V N 0.900 120.948 119.914 0.223 0.000 2.407 246 V HA -0.207 3.921 4.120 0.013 0.000 0.248 246 V C 2.290 178.571 176.094 0.311 0.000 1.055 246 V CA 1.883 64.352 62.300 0.281 0.000 1.049 246 V CB -0.660 31.317 31.823 0.257 0.000 0.662 246 V HN 0.531 nan 8.190 nan 0.000 0.455 247 H N -0.559 118.644 119.070 0.222 0.000 2.290 247 H HA -0.163 4.401 4.556 0.013 0.000 0.298 247 H C 2.260 177.750 175.328 0.270 0.000 1.087 247 H CA 2.311 58.509 56.048 0.250 0.000 1.291 247 H CB -0.283 29.641 29.762 0.270 0.000 1.369 247 H HN 0.161 nan 8.280 nan 0.000 0.492 248 V N 0.059 120.184 119.914 0.352 0.000 2.427 248 V HA -0.180 3.948 4.120 0.013 0.000 0.248 248 V C 2.270 178.370 176.094 0.011 0.000 1.051 248 V CA 1.747 64.079 62.300 0.053 0.000 1.048 248 V CB -0.417 31.298 31.823 -0.180 0.000 0.666 248 V HN 0.423 nan 8.190 nan 0.000 0.456 249 L N -0.564 120.699 121.223 0.066 0.000 2.093 249 L HA -0.135 4.213 4.340 0.013 0.000 0.208 249 L C 2.637 179.630 176.870 0.205 0.000 1.085 249 L CA 1.562 56.396 54.840 -0.010 0.000 0.755 249 L CB -0.661 41.272 42.059 -0.210 0.000 0.904 249 L HN 0.216 nan 8.230 nan 0.000 0.435 250 K N -0.016 120.576 120.400 0.320 0.000 2.209 250 K HA -0.179 4.149 4.320 0.013 0.000 0.204 250 K C 2.049 178.695 176.600 0.078 0.000 1.048 250 K CA 1.205 57.646 56.287 0.256 0.000 0.940 250 K CB -0.068 32.492 32.500 0.101 0.000 0.729 250 K HN 0.489 nan 8.250 nan 0.000 0.451 251 Q N -0.552 119.254 119.800 0.010 0.000 2.269 251 Q HA -0.059 4.289 4.340 0.013 0.000 0.201 251 Q C 1.645 177.639 176.000 -0.009 0.000 0.946 251 Q CA 1.596 57.386 55.803 -0.022 0.000 0.877 251 Q CB 0.390 29.104 28.738 -0.041 0.000 0.963 251 Q HN 0.410 nan 8.270 nan 0.000 0.472 252 T N -4.308 110.234 114.554 -0.021 0.000 2.954 252 T HA 0.213 4.571 4.350 0.013 0.000 0.252 252 T C 0.431 174.998 174.700 -0.221 0.000 0.983 252 T CA -0.293 61.779 62.100 -0.046 0.000 0.941 252 T CB 0.332 69.199 68.868 -0.003 0.000 1.141 252 T HN -0.128 nan 8.240 nan 0.000 0.500 253 V N 4.038 123.801 119.914 -0.251 0.000 2.333 253 V HA 0.433 4.561 4.120 0.013 0.000 0.274 253 V C -2.569 173.382 176.094 -0.237 0.000 1.028 253 V CA -2.274 59.679 62.300 -0.577 0.000 0.851 253 V CB 0.853 32.306 31.823 -0.617 0.000 1.000 253 V HN 0.188 nan 8.190 nan 0.000 0.456 254 P HA 0.053 nan 4.420 nan 0.000 0.265 254 P C 0.771 178.122 177.300 0.085 0.000 1.187 254 P CA 0.165 63.141 63.100 -0.207 0.000 0.766 254 P CB 0.802 32.271 31.700 -0.386 0.000 0.820 255 A N 3.589 126.429 122.820 0.033 0.000 2.070 255 A HA -0.108 4.220 4.320 0.013 0.000 0.220 255 A C 2.061 179.671 177.584 0.042 0.000 1.159 255 A CA 1.786 53.772 52.037 -0.084 0.000 0.656 255 A CB -1.365 17.523 19.000 -0.187 0.000 0.800 255 A HN 0.560 nan 8.150 nan 0.000 0.453 256 A N -0.391 122.489 122.820 0.101 0.000 2.019 256 A HA 0.184 4.512 4.320 0.013 0.000 0.219 256 A C 1.074 178.766 177.584 0.181 0.000 1.164 256 A CA 0.807 52.938 52.037 0.155 0.000 0.644 256 A CB -0.707 18.449 19.000 0.260 0.000 0.805 256 A HN 0.309 nan 8.150 nan 0.000 0.449 257 V N 2.163 122.180 119.914 0.173 0.000 2.485 257 V HA 0.029 4.157 4.120 0.013 0.000 0.287 257 V C -0.876 175.342 176.094 0.207 0.000 1.022 257 V CA -0.437 61.956 62.300 0.155 0.000 1.067 257 V CB 0.891 32.724 31.823 0.016 0.000 0.967 257 V HN 0.387 nan 8.190 nan 0.000 0.479 258 P HA 0.061 nan 4.420 nan 0.000 0.219 258 P C 0.586 177.953 177.300 0.111 0.000 1.150 258 P CA 1.073 64.237 63.100 0.107 0.000 0.814 258 P CB 0.527 32.259 31.700 0.054 0.000 0.787 259 G N -0.515 108.310 108.800 0.042 0.000 2.742 259 G HA2 0.594 4.562 3.960 0.013 0.000 0.296 259 G HA3 0.594 4.562 3.960 0.013 0.000 0.296 259 G C -1.721 173.074 174.900 -0.174 0.000 1.436 259 G CA -0.499 44.581 45.100 -0.033 0.000 0.928 259 G HN -0.055 nan 8.290 nan 0.000 0.520 260 I N 1.344 121.749 120.570 -0.275 0.000 2.410 260 I HA 0.547 4.725 4.170 0.013 0.000 0.286 260 I C 0.208 176.012 176.117 -0.522 0.000 1.009 260 I CA -0.913 60.094 61.300 -0.488 0.000 1.111 260 I CB 2.093 39.645 38.000 -0.747 0.000 1.262 260 I HN 0.589 nan 8.210 nan 0.000 0.443 261 A N 7.169 129.725 122.820 -0.440 0.000 2.316 261 A HA 0.670 4.998 4.320 0.013 0.000 0.324 261 A C -0.674 176.772 177.584 -0.229 0.000 1.375 261 A CA -0.366 51.474 52.037 -0.328 0.000 0.882 261 A CB 0.019 18.861 19.000 -0.262 0.000 1.152 261 A HN 0.514 nan 8.150 nan 0.000 0.512 262 F N 1.889 121.862 119.950 0.039 0.000 2.471 262 F HA 0.362 4.897 4.527 0.013 0.000 0.353 262 F C 0.794 176.784 175.800 0.317 0.000 1.113 262 F CA -0.229 57.870 58.000 0.166 0.000 1.262 262 F CB 0.694 39.839 39.000 0.242 0.000 1.146 262 F HN 0.574 nan 8.300 nan 0.000 0.578 263 L N 0.341 121.832 121.223 0.446 0.000 2.395 263 L HA 0.450 4.798 4.340 0.013 0.000 0.269 263 L C 0.934 177.987 176.870 0.306 0.000 1.133 263 L CA -0.139 54.927 54.840 0.376 0.000 0.812 263 L CB 0.727 42.911 42.059 0.209 0.000 1.125 263 L HN 0.641 nan 8.230 nan 0.000 0.452 264 S N 0.358 116.127 115.700 0.114 0.000 2.414 264 S HA 0.170 4.648 4.470 0.013 0.000 0.227 264 S C 1.581 176.141 174.600 -0.066 0.000 1.022 264 S CA 0.281 58.353 58.200 -0.214 0.000 0.958 264 S CB -0.832 62.062 63.200 -0.511 0.000 0.797 264 S HN 1.741 nan 8.310 nan 0.000 0.493 265 G N 0.955 109.759 108.800 0.006 0.000 2.196 265 G HA2 0.014 3.982 3.960 0.013 0.000 0.268 265 G HA3 0.014 3.982 3.960 0.013 0.000 0.268 265 G C 1.079 175.981 174.900 0.004 0.000 0.975 265 G CA 0.591 45.704 45.100 0.022 0.000 0.648 265 G HN 1.892 nan 8.290 nan 0.000 0.538 266 G N -1.688 107.100 108.800 -0.020 0.000 2.192 266 G HA2 -0.142 3.825 3.960 0.013 0.000 0.193 266 G HA3 -0.142 3.825 3.960 0.013 0.000 0.193 266 G C 0.253 175.134 174.900 -0.031 0.000 0.999 266 G CA 0.715 45.804 45.100 -0.018 0.000 0.659 266 G HN 1.042 nan 8.290 nan 0.000 0.503 267 Q N 1.368 121.137 119.800 -0.051 0.000 2.474 267 Q HA 0.432 4.780 4.340 0.013 0.000 0.256 267 Q C 1.304 177.255 176.000 -0.081 0.000 1.048 267 Q CA 0.798 56.566 55.803 -0.059 0.000 0.922 267 Q CB 0.450 29.144 28.738 -0.073 0.000 1.288 267 Q HN 0.563 nan 8.270 nan 0.000 0.484 268 T N -1.667 112.843 114.554 -0.072 0.000 2.813 268 T HA -0.000 4.358 4.350 0.013 0.000 0.297 268 T C 0.478 175.111 174.700 -0.112 0.000 1.036 268 T CA -0.705 61.353 62.100 -0.070 0.000 1.044 268 T CB 0.541 69.378 68.868 -0.051 0.000 0.993 268 T HN 0.428 nan 8.240 nan 0.000 0.535 269 D N 0.176 120.528 120.400 -0.080 0.000 2.116 269 D HA -0.131 4.517 4.640 0.013 0.000 0.193 269 D C 1.854 178.068 176.300 -0.144 0.000 0.998 269 D CA 1.690 55.635 54.000 -0.091 0.000 0.836 269 D CB -0.199 40.595 40.800 -0.011 0.000 0.951 269 D HN 0.868 nan 8.370 nan 0.000 0.449 270 E N 0.217 120.350 120.200 -0.111 0.000 2.107 270 E HA -0.133 4.225 4.350 0.013 0.000 0.191 270 E C 1.843 178.262 176.600 -0.300 0.000 0.982 270 E CA 0.505 56.815 56.400 -0.150 0.000 0.809 270 E CB 0.178 29.873 29.700 -0.008 0.000 0.756 270 E HN 0.296 nan 8.360 nan 0.000 0.459 271 E N 0.295 120.337 120.200 -0.264 0.000 2.049 271 E HA -0.244 4.114 4.350 0.013 0.000 0.198 271 E C 2.051 178.391 176.600 -0.435 0.000 1.007 271 E CA 1.181 57.337 56.400 -0.405 0.000 0.809 271 E CB -0.183 29.391 29.700 -0.210 0.000 0.749 271 E HN 0.295 nan 8.360 nan 0.000 0.450 272 A N 0.692 123.342 122.820 -0.283 0.000 1.940 272 A HA -0.213 4.115 4.320 0.013 0.000 0.219 272 A C 2.366 179.832 177.584 -0.197 0.000 1.176 272 A CA 2.115 53.991 52.037 -0.268 0.000 0.631 272 A CB -0.877 17.749 19.000 -0.623 0.000 0.814 272 A HN 0.224 nan 8.150 nan 0.000 0.446 273 T N 0.140 114.483 114.554 -0.351 0.000 2.701 273 T HA 0.054 4.412 4.350 0.013 0.000 0.263 273 T C 2.294 176.551 174.700 -0.740 0.000 1.040 273 T CA 1.523 63.307 62.100 -0.528 0.000 1.147 273 T CB -0.523 67.857 68.868 -0.813 0.000 0.865 273 T HN 0.597 nan 8.240 nan 0.000 0.426 274 A N 1.254 123.524 122.820 -0.917 0.000 1.908 274 A HA -0.192 4.136 4.320 0.013 0.000 0.218 274 A C 1.938 179.354 177.584 -0.280 0.000 1.181 274 A CA 1.933 53.539 52.037 -0.719 0.000 0.627 274 A CB -1.027 17.683 19.000 -0.484 0.000 0.818 274 A HN 0.695 nan 8.150 nan 0.000 0.445 275 H N -1.519 117.434 119.070 -0.195 0.000 2.293 275 H HA -0.113 4.451 4.556 0.013 0.000 0.300 275 H C 2.044 177.304 175.328 -0.114 0.000 1.082 275 H CA 1.291 57.258 56.048 -0.136 0.000 1.308 275 H CB -0.123 29.537 29.762 -0.170 0.000 1.375 275 H HN 0.401 nan 8.280 nan 0.000 0.495 276 L N 0.161 121.401 121.223 0.029 0.000 2.042 276 L HA -0.197 4.151 4.340 0.013 0.000 0.210 276 L C 2.425 179.344 176.870 0.081 0.000 1.076 276 L CA 1.677 56.563 54.840 0.076 0.000 0.749 276 L CB -0.802 41.356 42.059 0.166 0.000 0.893 276 L HN 0.123 nan 8.230 nan 0.000 0.432 277 S N -1.131 114.587 115.700 0.031 0.000 2.368 277 S HA -0.078 4.400 4.470 0.013 0.000 0.224 277 S C 2.076 176.754 174.600 0.131 0.000 1.029 277 S CA 0.980 59.244 58.200 0.107 0.000 0.988 277 S CB -0.354 62.966 63.200 0.201 0.000 0.838 277 S HN 0.647 nan 8.310 nan 0.000 0.462 278 A N 0.947 123.837 122.820 0.118 0.000 2.015 278 A HA 0.095 4.423 4.320 0.013 0.000 0.219 278 A C 2.136 179.784 177.584 0.107 0.000 1.163 278 A CA 1.096 53.204 52.037 0.119 0.000 0.646 278 A CB -0.476 18.597 19.000 0.121 0.000 0.806 278 A HN 0.603 nan 8.150 nan 0.000 0.448 279 M N -0.485 119.179 119.600 0.106 0.000 2.200 279 M HA -0.057 4.431 4.480 0.013 0.000 0.265 279 M C 1.085 177.473 176.300 0.146 0.000 1.066 279 M CA 0.862 56.237 55.300 0.125 0.000 1.127 279 M CB -0.280 32.396 32.600 0.127 0.000 1.379 279 M HN 0.312 nan 8.290 nan 0.000 0.420 280 N N 0.454 119.237 118.700 0.140 0.000 2.461 280 N HA 0.071 4.819 4.740 0.013 0.000 0.188 280 N C 1.019 176.589 175.510 0.101 0.000 1.134 280 N CA 0.525 53.651 53.050 0.126 0.000 0.878 280 N CB 0.172 38.731 38.487 0.121 0.000 0.972 280 N HN 0.247 nan 8.380 nan 0.000 0.456 281 A N -0.166 122.714 122.820 0.099 0.000 2.308 281 A HA 0.221 4.549 4.320 0.013 0.000 0.217 281 A C 1.563 179.191 177.584 0.074 0.000 1.216 281 A CA -0.121 51.965 52.037 0.082 0.000 0.864 281 A CB -0.072 18.980 19.000 0.086 0.000 0.902 281 A HN 0.158 nan 8.150 nan 0.000 0.499 282 L N -0.166 121.107 121.223 0.084 0.000 2.645 282 L HA 0.289 4.637 4.340 0.013 0.000 0.234 282 L C 1.323 178.231 176.870 0.064 0.000 1.165 282 L CA 0.391 55.278 54.840 0.078 0.000 0.944 282 L CB -0.759 41.359 42.059 0.098 0.000 1.149 282 L HN 0.588 nan 8.230 nan 0.000 0.446 283 G N 0.152 108.985 108.800 0.055 0.000 2.660 283 G HA2 -0.147 3.820 3.960 0.013 0.000 0.215 283 G HA3 -0.147 3.820 3.960 0.013 0.000 0.215 283 G C -0.172 174.748 174.900 0.032 0.000 1.345 283 G CA -0.481 44.642 45.100 0.037 0.000 0.877 283 G HN 0.381 nan 8.290 nan 0.000 0.549 284 A N -0.584 122.242 122.820 0.009 0.000 2.425 284 A HA 0.700 5.028 4.320 0.013 0.000 0.249 284 A C 0.406 177.964 177.584 -0.043 0.000 1.084 284 A CA 0.449 52.478 52.037 -0.013 0.000 0.781 284 A CB 0.174 19.157 19.000 -0.029 0.000 1.019 284 A HN 1.336 nan 8.150 nan 0.000 0.490 285 L N 2.681 123.865 121.223 -0.066 0.000 2.350 285 L HA 0.465 4.813 4.340 0.013 0.000 0.260 285 L C -1.374 175.305 176.870 -0.319 0.000 1.015 285 L CA -1.755 52.981 54.840 -0.172 0.000 0.821 285 L CB 2.343 44.403 42.059 0.003 0.000 1.370 285 L HN 0.583 nan 8.230 nan 0.000 0.416 286 P HA 0.007 nan 4.420 nan 0.000 0.231 286 P C -0.702 176.238 177.300 -0.600 0.000 1.168 286 P CA 0.811 63.460 63.100 -0.752 0.000 0.779 286 P CB 0.290 31.343 31.700 -1.077 0.000 0.844 287 W N -0.206 121.075 121.300 -0.032 0.000 2.902 287 W HA 0.448 5.117 4.660 0.015 0.000 0.346 287 W C -0.058 176.444 176.519 -0.029 0.000 1.139 287 W CA -1.167 56.154 57.345 -0.042 0.000 1.139 287 W CB 0.550 29.969 29.460 -0.069 0.000 1.439 287 W HN -0.459 nan 8.180 nan 0.000 0.558 288 K N 2.006 122.551 120.400 0.242 0.000 2.350 288 K HA 0.374 4.702 4.320 0.013 0.000 0.279 288 K C -0.430 176.242 176.600 0.119 0.000 1.027 288 K CA -0.350 56.021 56.287 0.139 0.000 0.969 288 K CB 0.880 33.410 32.500 0.051 0.000 0.954 288 K HN 0.377 nan 8.250 nan 0.000 0.474 289 L N 2.143 123.447 121.223 0.134 0.000 2.298 289 L HA 0.351 4.698 4.340 0.013 0.000 0.284 289 L C 0.545 177.491 176.870 0.126 0.000 1.013 289 L CA -0.324 54.598 54.840 0.137 0.000 0.824 289 L CB 1.782 44.022 42.059 0.301 0.000 1.221 289 L HN 0.677 nan 8.230 nan 0.000 0.418 290 T N 2.078 116.660 114.554 0.046 0.000 2.598 290 T HA 0.645 5.003 4.350 0.013 0.000 0.289 290 T C -1.560 173.144 174.700 0.008 0.000 1.056 290 T CA -0.382 61.730 62.100 0.020 0.000 1.088 290 T CB 1.189 69.945 68.868 -0.187 0.000 1.519 290 T HN 0.270 nan 8.240 nan 0.000 0.488 291 F N 0.207 120.020 119.950 -0.228 0.000 2.538 291 F HA 0.846 5.381 4.527 0.012 0.000 0.325 291 F C 0.042 175.621 175.800 -0.369 0.000 1.066 291 F CA -1.003 56.673 58.000 -0.540 0.000 0.946 291 F CB 1.940 40.203 39.000 -1.228 0.000 1.199 291 F HN 0.368 nan 8.300 nan 0.000 0.473 292 S N 2.271 117.896 115.700 -0.124 0.000 2.204 292 S HA 0.419 4.897 4.470 0.013 0.000 0.147 292 S C -1.768 173.015 174.600 0.305 0.000 1.711 292 S CA -0.405 57.821 58.200 0.043 0.000 1.274 292 S CB -0.583 62.624 63.200 0.012 0.000 1.257 292 S HN 0.510 nan 8.310 nan 0.000 0.404 293 Y N 1.043 121.545 120.300 0.336 0.000 2.334 293 Y HA 0.625 5.183 4.550 0.012 0.000 0.328 293 Y C 1.288 177.302 175.900 0.189 0.000 1.130 293 Y CA -0.741 57.499 58.100 0.233 0.000 1.163 293 Y CB 1.224 39.798 38.460 0.191 0.000 1.207 293 Y HN 0.472 nan 8.280 nan 0.000 0.471 294 G N 2.362 111.341 108.800 0.298 0.000 2.680 294 G HA2 -0.003 3.965 3.960 0.013 0.000 0.224 294 G HA3 -0.003 3.965 3.960 0.013 0.000 0.224 294 G C 1.429 176.424 174.900 0.159 0.000 1.454 294 G CA -0.132 45.084 45.100 0.193 0.000 0.900 294 G HN 0.555 nan 8.290 nan 0.000 0.570 295 R N 0.630 121.191 120.500 0.102 0.000 2.091 295 R HA -0.021 4.327 4.340 0.013 0.000 0.238 295 R C 2.774 179.109 176.300 0.058 0.000 1.136 295 R CA 1.389 57.528 56.100 0.065 0.000 0.959 295 R CB -0.371 29.943 30.300 0.024 0.000 0.856 295 R HN 0.342 nan 8.270 nan 0.000 0.437 296 A N 0.237 123.065 122.820 0.013 0.000 2.168 296 A HA -0.022 4.306 4.320 0.013 0.000 0.215 296 A C 1.870 179.514 177.584 0.100 0.000 1.152 296 A CA 0.896 52.903 52.037 -0.049 0.000 0.716 296 A CB -0.115 18.647 19.000 -0.398 0.000 0.794 296 A HN 0.209 nan 8.150 nan 0.000 0.465 297 L N -2.112 119.238 121.223 0.211 0.000 2.556 297 L HA 0.077 4.425 4.340 0.013 0.000 0.226 297 L C 2.353 179.391 176.870 0.279 0.000 1.089 297 L CA 0.456 55.470 54.840 0.289 0.000 0.864 297 L CB 0.120 42.414 42.059 0.391 0.000 1.067 297 L HN 0.411 nan 8.230 nan 0.000 0.477 298 Q N -1.154 118.754 119.800 0.180 0.000 2.422 298 Q HA 0.178 4.526 4.340 0.013 0.000 0.255 298 Q C 2.278 178.373 176.000 0.158 0.000 0.864 298 Q CA 0.641 56.530 55.803 0.143 0.000 0.968 298 Q CB 0.421 29.245 28.738 0.143 0.000 1.130 298 Q HN 0.383 nan 8.270 nan 0.000 0.556 299 A N 1.636 124.531 122.820 0.124 0.000 1.917 299 A HA -0.228 4.099 4.320 0.013 0.000 0.219 299 A C 2.220 179.869 177.584 0.107 0.000 1.182 299 A CA 2.074 54.170 52.037 0.098 0.000 0.633 299 A CB -0.704 18.334 19.000 0.064 0.000 0.819 299 A HN 0.378 nan 8.150 nan 0.000 0.448 300 A N -0.488 122.404 122.820 0.120 0.000 1.872 300 A HA 0.240 4.568 4.320 0.013 0.000 0.214 300 A C 2.535 180.207 177.584 0.146 0.000 1.187 300 A CA 1.968 54.077 52.037 0.119 0.000 0.614 300 A CB -1.074 18.001 19.000 0.124 0.000 0.826 300 A HN 1.120 nan 8.150 nan 0.000 0.442 301 A N -0.433 122.497 122.820 0.184 0.000 1.908 301 A HA -0.082 4.246 4.320 0.013 0.000 0.218 301 A C 2.124 179.863 177.584 0.258 0.000 1.181 301 A CA 1.830 53.991 52.037 0.207 0.000 0.627 301 A CB -0.637 18.469 19.000 0.178 0.000 0.818 301 A HN 0.655 nan 8.150 nan 0.000 0.445 302 L N -0.023 121.356 121.223 0.261 0.000 2.046 302 L HA -0.090 4.258 4.340 0.013 0.000 0.208 302 L C 2.761 179.732 176.870 0.169 0.000 1.077 302 L CA 3.014 57.995 54.840 0.235 0.000 0.747 302 L CB -0.992 41.113 42.059 0.078 0.000 0.896 302 L HN 0.430 nan 8.230 nan 0.000 0.432 303 K N -0.413 120.055 120.400 0.113 0.000 2.057 303 K HA -0.007 4.321 4.320 0.013 0.000 0.207 303 K C 2.187 178.827 176.600 0.067 0.000 1.049 303 K CA 1.727 58.052 56.287 0.062 0.000 0.931 303 K CB -1.632 30.898 32.500 0.050 0.000 0.714 303 K HN 0.633 nan 8.250 nan 0.000 0.440 304 A N -0.570 122.318 122.820 0.112 0.000 1.930 304 A HA -0.000 4.327 4.320 0.013 0.000 0.217 304 A C 2.187 179.856 177.584 0.142 0.000 1.175 304 A CA 1.588 53.690 52.037 0.107 0.000 0.627 304 A CB -0.714 18.359 19.000 0.121 0.000 0.815 304 A HN 0.833 nan 8.150 nan 0.000 0.443 305 W N 0.248 121.553 121.300 0.010 0.000 2.354 305 W HA 0.020 4.687 4.660 0.012 0.000 0.315 305 W C 1.525 178.006 176.519 -0.063 0.000 1.206 305 W CA 2.208 59.550 57.345 -0.006 0.000 1.290 305 W CB -0.394 29.091 29.460 0.043 0.000 1.152 305 W HN 0.843 nan 8.180 nan 0.000 0.489 306 A N -0.251 122.464 122.820 -0.175 0.000 2.799 306 A HA -0.042 4.286 4.320 0.013 0.000 0.287 306 A C 1.652 178.768 177.584 -0.779 0.000 1.484 306 A CA 1.953 53.763 52.037 -0.379 0.000 0.813 306 A CB -2.104 16.756 19.000 -0.233 0.000 1.009 306 A HN 1.873 nan 8.150 nan 0.000 0.545 307 G N -3.822 103.991 108.800 -1.645 0.000 2.168 307 G HA2 0.276 4.243 3.960 0.013 0.000 0.263 307 G HA3 0.276 4.243 3.960 0.013 0.000 0.263 307 G C 0.418 174.520 174.900 -1.330 0.000 0.977 307 G CA 1.956 45.866 45.100 -1.983 0.000 0.659 307 G HN 2.557 nan 8.290 nan 0.000 0.533 308 K N 0.212 119.941 120.400 -1.118 0.000 2.292 308 K HA 0.694 5.022 4.320 0.013 0.000 0.257 308 K C 0.872 177.339 176.600 -0.220 0.000 0.940 308 K CA 0.035 56.035 56.287 -0.479 0.000 0.811 308 K CB 0.716 33.030 32.500 -0.310 0.000 1.120 308 K HN 0.163 nan 8.250 nan 0.000 0.428 309 N N 0.872 119.546 118.700 -0.042 0.000 2.289 309 N HA -0.206 4.542 4.740 0.013 0.000 0.184 309 N C 1.984 177.534 175.510 0.067 0.000 1.016 309 N CA 1.683 54.786 53.050 0.088 0.000 0.872 309 N CB 0.301 38.829 38.487 0.069 0.000 0.973 309 N HN 0.882 nan 8.380 nan 0.000 0.433 310 E N 1.169 121.376 120.200 0.012 0.000 2.204 310 E HA -0.129 4.228 4.350 0.013 0.000 0.195 310 E C 1.305 177.928 176.600 0.038 0.000 0.990 310 E CA 1.131 57.540 56.400 0.016 0.000 0.821 310 E CB -0.519 29.174 29.700 -0.012 0.000 0.750 310 E HN 0.431 nan 8.360 nan 0.000 0.477 311 N N -0.458 118.271 118.700 0.049 0.000 2.322 311 N HA 0.209 4.957 4.740 0.013 0.000 0.194 311 N C 1.421 177.042 175.510 0.184 0.000 1.126 311 N CA 0.040 53.143 53.050 0.088 0.000 0.845 311 N CB 0.264 38.777 38.487 0.044 0.000 0.976 311 N HN 0.461 nan 8.380 nan 0.000 0.475 312 I N 0.865 121.555 120.570 0.201 0.000 2.208 312 I HA -0.273 3.905 4.170 0.013 0.000 0.245 312 I C 2.571 178.764 176.117 0.126 0.000 1.097 312 I CA 1.129 62.543 61.300 0.190 0.000 1.363 312 I CB -0.467 37.617 38.000 0.140 0.000 1.051 312 I HN 0.058 nan 8.210 nan 0.000 0.413 313 V N 0.039 120.012 119.914 0.099 0.000 2.255 313 V HA -0.245 3.883 4.120 0.013 0.000 0.247 313 V C 2.548 178.693 176.094 0.085 0.000 1.051 313 V CA 2.736 65.083 62.300 0.079 0.000 1.018 313 V CB -0.819 31.040 31.823 0.060 0.000 0.641 313 V HN 0.240 nan 8.190 nan 0.000 0.445 314 V N 0.054 120.021 119.914 0.087 0.000 2.379 314 V HA -0.067 4.061 4.120 0.013 0.000 0.245 314 V C 2.794 178.956 176.094 0.112 0.000 1.044 314 V CA 2.505 64.855 62.300 0.083 0.000 1.036 314 V CB -0.208 31.655 31.823 0.066 0.000 0.664 314 V HN 0.763 nan 8.190 nan 0.000 0.453 315 A N -1.084 121.824 122.820 0.147 0.000 1.933 315 A HA -0.270 4.057 4.320 0.013 0.000 0.218 315 A C 2.084 179.772 177.584 0.174 0.000 1.175 315 A CA 2.017 54.161 52.037 0.178 0.000 0.628 315 A CB -0.531 18.617 19.000 0.247 0.000 0.814 315 A HN 0.699 nan 8.150 nan 0.000 0.444 316 Q N -0.657 119.233 119.800 0.150 0.000 2.084 316 Q HA -0.178 4.170 4.340 0.013 0.000 0.202 316 Q C 2.585 178.685 176.000 0.167 0.000 0.978 316 Q CA 2.098 58.006 55.803 0.175 0.000 0.844 316 Q CB -0.370 28.443 28.738 0.125 0.000 0.898 316 Q HN 0.730 nan 8.270 nan 0.000 0.426 317 K N 0.896 121.369 120.400 0.122 0.000 2.020 317 K HA -0.108 4.220 4.320 0.013 0.000 0.212 317 K C 2.044 178.719 176.600 0.125 0.000 1.050 317 K CA 1.641 57.987 56.287 0.098 0.000 0.929 317 K CB -1.335 31.206 32.500 0.069 0.000 0.714 317 K HN 0.358 nan 8.250 nan 0.000 0.443 318 A N -0.445 122.462 122.820 0.145 0.000 2.015 318 A HA 0.166 4.494 4.320 0.013 0.000 0.219 318 A C 2.148 179.880 177.584 0.247 0.000 1.163 318 A CA 1.571 53.709 52.037 0.168 0.000 0.646 318 A CB -0.448 18.639 19.000 0.145 0.000 0.806 318 A HN 0.671 nan 8.150 nan 0.000 0.448 319 F N 0.135 120.139 119.950 0.090 0.000 2.234 319 F HA -0.098 4.437 4.527 0.014 0.000 0.296 319 F C 2.271 178.119 175.800 0.079 0.000 1.089 319 F CA 0.850 58.895 58.000 0.075 0.000 1.343 319 F CB -0.853 38.167 39.000 0.034 0.000 1.040 319 F HN 0.267 nan 8.300 nan 0.000 0.498 320 C N 0.435 119.652 119.300 -0.139 0.000 2.413 320 C HA -0.206 4.262 4.460 0.013 0.000 0.277 320 C C 2.898 177.822 174.990 -0.109 0.000 1.265 320 C CA 1.461 60.344 59.018 -0.225 0.000 1.752 320 C CB -1.675 26.027 27.740 -0.063 0.000 1.998 320 C HN 0.589 nan 8.230 nan 0.000 0.489 321 H N 0.819 119.850 119.070 -0.064 0.000 2.299 321 H HA -0.071 4.493 4.556 0.013 0.000 0.302 321 H C 2.425 177.744 175.328 -0.016 0.000 1.078 321 H CA 1.424 57.465 56.048 -0.012 0.000 1.323 321 H CB -0.103 29.677 29.762 0.031 0.000 1.381 321 H HN 0.340 nan 8.280 nan 0.000 0.498 322 R N 0.498 120.997 120.500 -0.002 0.000 2.091 322 R HA -0.091 4.257 4.340 0.013 0.000 0.238 322 R C 2.505 178.706 176.300 -0.165 0.000 1.136 322 R CA 0.966 57.032 56.100 -0.057 0.000 0.959 322 R CB -0.835 29.519 30.300 0.090 0.000 0.856 322 R HN 0.381 nan 8.270 nan 0.000 0.437 323 A N 1.326 124.006 122.820 -0.233 0.000 1.892 323 A HA -0.239 4.088 4.320 0.013 0.000 0.218 323 A C 2.283 179.776 177.584 -0.152 0.000 1.188 323 A CA 1.840 53.718 52.037 -0.266 0.000 0.631 323 A CB -0.539 18.168 19.000 -0.488 0.000 0.822 323 A HN 0.281 nan 8.150 nan 0.000 0.447 324 R N -1.374 119.042 120.500 -0.141 0.000 2.092 324 R HA -0.092 4.256 4.340 0.013 0.000 0.231 324 R C 2.144 178.445 176.300 0.001 0.000 1.119 324 R CA 1.631 57.713 56.100 -0.030 0.000 0.970 324 R CB -0.242 30.033 30.300 -0.042 0.000 0.864 324 R HN 0.440 nan 8.270 nan 0.000 0.440 325 M N 0.791 120.320 119.600 -0.118 0.000 2.086 325 M HA -0.137 4.350 4.480 0.013 0.000 0.261 325 M C 1.644 177.906 176.300 -0.062 0.000 1.067 325 M CA 1.509 56.798 55.300 -0.019 0.000 1.116 325 M CB -1.131 31.418 32.600 -0.084 0.000 1.348 325 M HN 0.188 nan 8.290 nan 0.000 0.407 326 N N -0.372 118.196 118.700 -0.220 0.000 2.309 326 N HA -0.178 4.569 4.740 0.013 0.000 0.182 326 N C 1.615 177.068 175.510 -0.096 0.000 1.018 326 N CA 1.064 53.890 53.050 -0.374 0.000 0.876 326 N CB -0.577 37.331 38.487 -0.965 0.000 0.972 326 N HN 0.510 nan 8.380 nan 0.000 0.434 327 H N 1.312 120.360 119.070 -0.037 0.000 2.321 327 H HA 0.066 4.629 4.556 0.013 0.000 0.300 327 H C 2.101 177.496 175.328 0.113 0.000 1.087 327 H CA 1.305 57.430 56.048 0.129 0.000 1.319 327 H CB -0.372 29.437 29.762 0.078 0.000 1.379 327 H HN 0.064 nan 8.280 nan 0.000 0.501 328 L N -0.237 120.951 121.223 -0.058 0.000 2.083 328 L HA -0.101 4.247 4.340 0.013 0.000 0.209 328 L C 2.860 179.756 176.870 0.043 0.000 1.083 328 L CA 0.942 55.750 54.840 -0.053 0.000 0.752 328 L CB -0.667 41.458 42.059 0.110 0.000 0.899 328 L HN 0.453 nan 8.230 nan 0.000 0.433 329 A N 0.171 123.034 122.820 0.072 0.000 1.902 329 A HA -0.193 4.135 4.320 0.013 0.000 0.217 329 A C 2.553 180.191 177.584 0.090 0.000 1.181 329 A CA 1.728 53.806 52.037 0.068 0.000 0.623 329 A CB -0.753 18.206 19.000 -0.068 0.000 0.818 329 A HN 0.391 nan 8.150 nan 0.000 0.443 330 A N -0.404 122.483 122.820 0.111 0.000 1.978 330 A HA -0.055 4.273 4.320 0.013 0.000 0.220 330 A C 1.985 179.602 177.584 0.054 0.000 1.170 330 A CA 1.564 53.676 52.037 0.125 0.000 0.636 330 A CB -0.547 18.561 19.000 0.180 0.000 0.810 330 A HN 0.493 nan 8.150 nan 0.000 0.448 331 L N -1.277 119.936 121.223 -0.017 0.000 2.591 331 L HA 0.203 4.551 4.340 0.013 0.000 0.228 331 L C 1.547 178.431 176.870 0.023 0.000 1.133 331 L CA 0.420 55.245 54.840 -0.025 0.000 0.880 331 L CB -0.295 41.698 42.059 -0.111 0.000 1.033 331 L HN 0.558 nan 8.230 nan 0.000 0.450 332 G N 0.667 109.503 108.800 0.060 0.000 2.198 332 G HA2 -0.300 3.668 3.960 0.013 0.000 0.257 332 G HA3 -0.300 3.668 3.960 0.013 0.000 0.257 332 G C 0.454 175.406 174.900 0.087 0.000 1.042 332 G CA 0.279 45.432 45.100 0.088 0.000 0.791 332 G HN 0.536 nan 8.290 nan 0.000 0.502 333 Q N -2.089 117.765 119.800 0.090 0.000 2.139 333 Q HA 0.244 4.592 4.340 0.013 0.000 0.219 333 Q C 0.615 176.678 176.000 0.106 0.000 0.805 333 Q CA -0.754 55.089 55.803 0.067 0.000 1.024 333 Q CB 0.819 29.568 28.738 0.018 0.000 1.163 333 Q HN 0.595 nan 8.270 nan 0.000 0.485 334 W N 2.616 123.901 121.300 -0.024 0.000 2.261 334 W HA 0.290 4.959 4.660 0.014 0.000 0.323 334 W C 0.016 176.527 176.519 -0.014 0.000 1.243 334 W CA 0.360 57.690 57.345 -0.024 0.000 1.210 334 W CB 0.868 30.313 29.460 -0.026 0.000 1.149 334 W HN -0.099 nan 8.180 nan 0.000 0.562 335 T N 2.093 116.092 114.554 -0.925 0.000 2.883 335 T HA 0.262 4.620 4.350 0.013 0.000 0.296 335 T C 0.506 174.136 174.700 -1.783 0.000 1.117 335 T CA -1.006 60.451 62.100 -1.072 0.000 1.006 335 T CB 1.978 70.556 68.868 -0.483 0.000 1.191 335 T HN 0.607 nan 8.240 nan 0.000 0.508 336 K N 0.051 119.687 120.400 -1.273 0.000 2.209 336 K HA -0.157 4.171 4.320 0.013 0.000 0.204 336 K C 1.574 177.937 176.600 -0.395 0.000 1.048 336 K CA 1.291 57.147 56.287 -0.717 0.000 0.940 336 K CB -0.133 32.208 32.500 -0.264 0.000 0.729 336 K HN 0.672 nan 8.250 nan 0.000 0.451 337 D N 0.424 120.601 120.400 -0.372 0.000 2.144 337 D HA -0.157 4.491 4.640 0.013 0.000 0.199 337 D C 1.569 177.761 176.300 -0.180 0.000 0.984 337 D CA 0.951 54.821 54.000 -0.216 0.000 0.834 337 D CB 0.287 40.977 40.800 -0.184 0.000 0.955 337 D HN 0.295 nan 8.370 nan 0.000 0.465 338 Q N 0.282 119.918 119.800 -0.273 0.000 2.437 338 Q HA -0.024 4.324 4.340 0.013 0.000 0.210 338 Q C 0.202 176.197 176.000 -0.008 0.000 0.972 338 Q CA 0.690 56.403 55.803 -0.150 0.000 0.903 338 Q CB 0.499 29.117 28.738 -0.200 0.000 0.967 338 Q HN 0.406 nan 8.270 nan 0.000 0.486 339 E N 0.000 120.194 120.200 -0.010 0.000 2.725 339 E HA 0.000 4.358 4.350 0.013 0.000 0.291 339 E CA 0.000 56.492 56.400 0.152 0.000 0.976 339 E CB 0.000 29.831 29.700 0.219 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440