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 1bdm_1_B DATA FIRST_RESID 0 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPDVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSSI MFPDLFHAEV DATA SEQUENCE DXXXXGRPAL ELVXDMEWYE KVFIPTVAQR GAAIIQARGA SSAASAANAA DATA SEQUENCE IEHIRDWALG TPEGDWVSMA VPSQGEXYGI PEGIVYSFPV TAKDGAYRVV DATA SEQUENCE EGLEINEFAR KRMEITAQEL LDEMEQVKAL GLI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 K N 2.389 122.788 120.400 -0.001 0.000 2.322 1 K HA 0.600 4.920 4.320 0.000 0.000 0.283 1 K C -0.189 176.411 176.600 -0.001 0.000 1.042 1 K CA -0.093 56.193 56.287 -0.001 0.000 0.958 1 K CB 1.436 33.934 32.500 -0.003 0.000 0.984 1 K HN 0.242 nan 8.250 nan 0.000 0.473 2 A N 5.056 127.876 122.820 -0.000 0.000 2.351 2 A HA 0.324 4.644 4.320 0.000 0.000 0.257 2 A C -2.113 175.473 177.584 0.003 0.000 1.087 2 A CA -1.301 50.737 52.037 0.001 0.000 0.798 2 A CB -0.254 18.746 19.000 -0.000 0.000 1.033 2 A HN 0.433 nan 8.150 nan 0.000 0.488 3 P HA 0.285 nan 4.420 nan 0.000 0.271 3 P C -0.199 177.109 177.300 0.013 0.000 1.216 3 P CA -0.021 63.081 63.100 0.004 0.000 0.776 3 P CB 0.623 32.325 31.700 0.002 0.000 0.881 4 V N 1.054 120.983 119.914 0.026 0.000 2.837 4 V HA 0.572 4.692 4.120 0.000 0.000 0.310 4 V C 0.235 176.364 176.094 0.058 0.000 1.059 4 V CA -0.990 61.346 62.300 0.059 0.000 1.004 4 V CB 1.243 33.149 31.823 0.138 0.000 1.045 4 V HN 0.331 nan 8.190 nan 0.000 0.465 5 R N 1.698 122.240 120.500 0.071 0.000 2.338 5 R HA 0.736 5.076 4.340 0.000 0.000 0.317 5 R C -1.415 174.946 176.300 0.102 0.000 0.968 5 R CA -0.593 55.543 56.100 0.061 0.000 0.849 5 R CB 2.001 32.328 30.300 0.045 0.000 1.128 5 R HN 0.680 nan 8.270 nan 0.000 0.448 6 V N 2.701 122.658 119.914 0.073 0.000 2.378 6 V HA 0.456 4.577 4.120 0.000 0.000 0.288 6 V C -0.076 176.065 176.094 0.078 0.000 1.016 6 V CA -0.851 61.500 62.300 0.084 0.000 0.840 6 V CB 1.552 33.378 31.823 0.005 0.000 0.994 6 V HN 0.891 nan 8.190 nan 0.000 0.431 7 A N 5.121 128.017 122.820 0.127 0.000 2.301 7 A HA 0.808 5.128 4.320 0.000 0.000 0.298 7 A C -0.578 177.100 177.584 0.157 0.000 1.185 7 A CA -0.410 51.734 52.037 0.177 0.000 0.830 7 A CB 0.996 20.214 19.000 0.363 0.000 1.112 7 A HN 0.707 nan 8.150 nan 0.000 0.508 8 V N 3.056 123.037 119.914 0.111 0.000 2.443 8 V HA 0.502 4.622 4.120 0.000 0.000 0.293 8 V C 0.502 176.650 176.094 0.088 0.000 1.021 8 V CA -0.172 62.182 62.300 0.091 0.000 0.848 8 V CB 1.631 33.474 31.823 0.034 0.000 0.998 8 V HN 1.114 nan 8.190 nan 0.000 0.424 9 T N 0.684 115.311 114.554 0.122 0.000 2.927 9 T HA 0.634 4.984 4.350 0.000 0.000 0.281 9 T C 1.061 175.799 174.700 0.063 0.000 0.998 9 T CA 0.331 62.480 62.100 0.081 0.000 1.019 9 T CB 1.541 70.482 68.868 0.121 0.000 1.061 9 T HN 2.021 nan 8.240 nan 0.000 0.518 10 G N 0.029 108.852 108.800 0.039 0.000 2.153 10 G HA2 -0.140 3.820 3.960 0.000 0.000 0.252 10 G HA3 -0.140 3.820 3.960 0.000 0.000 0.252 10 G C 1.033 175.964 174.900 0.052 0.000 0.994 10 G CA 0.320 45.448 45.100 0.046 0.000 0.698 10 G HN 1.501 nan 8.290 nan 0.000 0.521 11 A N -0.416 122.429 122.820 0.041 0.000 2.070 11 A HA 0.400 4.720 4.320 0.000 0.000 0.220 11 A C 2.531 180.160 177.584 0.074 0.000 1.159 11 A CA 2.114 54.179 52.037 0.047 0.000 0.656 11 A CB -0.327 18.686 19.000 0.022 0.000 0.800 11 A HN 1.819 nan 8.150 nan 0.000 0.453 12 A N -0.631 122.228 122.820 0.064 0.000 2.275 12 A HA 0.503 4.823 4.320 0.000 0.000 0.212 12 A C 1.322 178.952 177.584 0.076 0.000 1.201 12 A CA 0.604 52.688 52.037 0.078 0.000 0.843 12 A CB -0.684 18.343 19.000 0.045 0.000 0.873 12 A HN 0.629 nan 8.150 nan 0.000 0.492 13 G N -1.489 107.359 108.800 0.079 0.000 2.588 13 G HA2 0.304 4.265 3.960 0.000 0.000 0.278 13 G HA3 0.304 4.265 3.960 0.000 0.000 0.278 13 G C 0.502 175.465 174.900 0.105 0.000 1.307 13 G CA -0.159 44.984 45.100 0.072 0.000 1.016 13 G HN 0.379 nan 8.290 nan 0.000 0.503 14 Q N -1.129 118.724 119.800 0.089 0.000 2.049 14 Q HA 0.008 4.348 4.340 0.000 0.000 0.198 14 Q C 2.661 178.752 176.000 0.151 0.000 0.971 14 Q CA 0.867 56.740 55.803 0.116 0.000 0.833 14 Q CB -0.108 28.678 28.738 0.079 0.000 0.896 14 Q HN 0.595 nan 8.270 nan 0.000 0.434 15 I N 0.319 120.954 120.570 0.108 0.000 2.179 15 I HA -0.226 3.944 4.170 0.000 0.000 0.242 15 I C 2.282 178.467 176.117 0.114 0.000 1.088 15 I CA 1.234 62.591 61.300 0.095 0.000 1.357 15 I CB -0.576 37.462 38.000 0.063 0.000 1.051 15 I HN 0.315 nan 8.210 nan 0.000 0.409 16 G N -0.394 108.478 108.800 0.121 0.000 2.432 16 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 16 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 16 G C 1.603 176.615 174.900 0.187 0.000 1.135 16 G CA 0.529 45.700 45.100 0.117 0.000 0.767 16 G HN 0.354 nan 8.290 nan 0.000 0.550 17 Y N 1.735 122.113 120.300 0.130 0.000 2.373 17 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 17 Y C 2.740 178.813 175.900 0.288 0.000 1.129 17 Y CA 1.424 59.662 58.100 0.229 0.000 1.226 17 Y CB 0.222 38.779 38.460 0.161 0.000 1.000 17 Y HN 0.206 nan 8.280 nan 0.000 0.549 18 S N -0.580 115.232 115.700 0.186 0.000 2.503 18 S HA 0.010 4.480 4.470 0.000 0.000 0.217 18 S C 1.609 176.269 174.600 0.101 0.000 0.999 18 S CA 0.544 58.806 58.200 0.105 0.000 0.914 18 S CB -0.021 63.237 63.200 0.095 0.000 0.782 18 S HN 0.390 nan 8.310 nan 0.000 0.520 19 L N 1.651 122.924 121.223 0.083 0.000 2.145 19 L HA 0.297 4.637 4.340 0.000 0.000 0.201 19 L C 1.736 178.590 176.870 -0.026 0.000 1.075 19 L CA 1.392 56.248 54.840 0.027 0.000 0.773 19 L CB -0.538 41.532 42.059 0.019 0.000 0.936 19 L HN 0.203 nan 8.230 nan 0.000 0.451 20 L N -1.297 119.872 121.223 -0.090 0.000 2.083 20 L HA -0.202 4.138 4.340 0.000 0.000 0.209 20 L C 2.438 179.074 176.870 -0.389 0.000 1.083 20 L CA 1.396 56.065 54.840 -0.284 0.000 0.752 20 L CB -0.802 41.010 42.059 -0.412 0.000 0.899 20 L HN 0.188 nan 8.230 nan 0.000 0.433 21 F N 0.047 119.952 119.950 -0.076 0.000 2.146 21 F HA -0.128 4.399 4.527 0.000 0.000 0.298 21 F C 2.755 178.445 175.800 -0.183 0.000 1.096 21 F CA 1.159 59.143 58.000 -0.027 0.000 1.275 21 F CB -0.415 38.615 39.000 0.049 0.000 1.008 21 F HN -0.127 nan 8.300 nan 0.000 0.480 22 R N 0.061 120.571 120.500 0.016 0.000 2.115 22 R HA -0.030 4.310 4.340 0.000 0.000 0.226 22 R C 2.187 178.390 176.300 -0.162 0.000 1.100 22 R CA 1.003 57.068 56.100 -0.059 0.000 0.980 22 R CB -0.361 29.932 30.300 -0.011 0.000 0.875 22 R HN 0.335 nan 8.270 nan 0.000 0.445 23 I N 0.302 120.763 120.570 -0.182 0.000 2.252 23 I HA -0.196 3.974 4.170 0.000 0.000 0.245 23 I C 2.393 178.330 176.117 -0.300 0.000 1.102 23 I CA 1.084 62.258 61.300 -0.210 0.000 1.385 23 I CB -0.303 37.589 38.000 -0.180 0.000 1.064 23 I HN 0.151 nan 8.210 nan 0.000 0.414 24 A N 0.575 123.135 122.820 -0.433 0.000 2.067 24 A HA 0.041 4.361 4.320 0.000 0.000 0.219 24 A C 2.317 179.392 177.584 -0.850 0.000 1.158 24 A CA 1.346 53.031 52.037 -0.587 0.000 0.661 24 A CB -0.495 18.104 19.000 -0.669 0.000 0.801 24 A HN 0.417 nan 8.150 nan 0.000 0.452 25 A N -1.652 120.649 122.820 -0.864 0.000 2.238 25 A HA 0.408 4.728 4.320 0.000 0.000 0.208 25 A C 1.724 179.156 177.584 -0.254 0.000 1.177 25 A CA 1.153 52.838 52.037 -0.588 0.000 0.804 25 A CB -0.825 17.990 19.000 -0.307 0.000 0.823 25 A HN 1.794 nan 8.150 nan 0.000 0.482 26 G N -0.778 107.874 108.800 -0.246 0.000 2.132 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.234 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.234 26 G C 0.479 175.310 174.900 -0.114 0.000 0.989 26 G CA 0.462 45.472 45.100 -0.150 0.000 0.676 26 G HN 0.548 nan 8.290 nan 0.000 0.522 27 E N -0.993 119.138 120.200 -0.116 0.000 2.358 27 E HA 0.139 4.489 4.350 0.000 0.000 0.195 27 E C 2.274 178.827 176.600 -0.079 0.000 1.010 27 E CA 0.920 57.273 56.400 -0.078 0.000 0.856 27 E CB 0.064 29.726 29.700 -0.063 0.000 0.795 27 E HN 0.714 nan 8.360 nan 0.000 0.504 28 M N -0.234 119.299 119.600 -0.111 0.000 2.556 28 M HA 0.058 4.538 4.480 0.000 0.000 0.264 28 M C 1.323 177.542 176.300 -0.135 0.000 1.163 28 M CA 0.967 56.197 55.300 -0.117 0.000 1.186 28 M CB 0.608 33.115 32.600 -0.156 0.000 1.321 28 M HN 0.005 nan 8.290 nan 0.000 0.485 29 L N 0.176 121.306 121.223 -0.154 0.000 2.858 29 L HA 0.468 4.808 4.340 0.000 0.000 0.251 29 L C 0.135 176.952 176.870 -0.090 0.000 1.149 29 L CA -0.070 54.679 54.840 -0.152 0.000 0.955 29 L CB 0.919 42.848 42.059 -0.217 0.000 1.289 29 L HN 0.502 nan 8.230 nan 0.000 0.542 30 G N 0.149 108.903 108.800 -0.076 0.000 2.592 30 G HA2 -0.113 3.847 3.960 0.000 0.000 0.685 30 G HA3 -0.113 3.847 3.960 0.000 0.000 0.685 30 G C -0.145 174.725 174.900 -0.050 0.000 1.278 30 G CA -0.822 44.247 45.100 -0.051 0.000 0.822 30 G HN -0.126 nan 8.290 nan 0.000 0.652 31 K N 0.184 120.562 120.400 -0.036 0.000 2.525 31 K HA 0.022 4.343 4.320 0.000 0.000 0.192 31 K C 1.389 177.976 176.600 -0.022 0.000 1.029 31 K CA 1.294 57.563 56.287 -0.030 0.000 1.029 31 K CB 0.211 32.702 32.500 -0.016 0.000 0.814 31 K HN 0.724 nan 8.250 nan 0.000 0.503 32 D N -0.529 119.858 120.400 -0.021 0.000 2.363 32 D HA -0.038 4.602 4.640 0.000 0.000 0.214 32 D C 0.197 176.487 176.300 -0.018 0.000 1.093 32 D CA -0.076 53.915 54.000 -0.014 0.000 0.837 32 D CB 0.126 40.920 40.800 -0.009 0.000 0.948 32 D HN -0.128 nan 8.370 nan 0.000 0.507 33 Q N 1.547 121.329 119.800 -0.029 0.000 2.413 33 Q HA 0.387 4.727 4.340 0.000 0.000 0.258 33 Q C -2.827 173.149 176.000 -0.039 0.000 1.037 33 Q CA -2.120 53.664 55.803 -0.030 0.000 0.764 33 Q CB 1.896 30.609 28.738 -0.042 0.000 1.217 33 Q HN -0.134 nan 8.270 nan 0.000 0.490 34 P HA 0.088 nan 4.420 nan 0.000 0.269 34 P C -1.018 176.262 177.300 -0.033 0.000 1.209 34 P CA -0.269 62.815 63.100 -0.027 0.000 0.776 34 P CB 0.779 32.473 31.700 -0.011 0.000 0.876 35 V N 0.093 119.980 119.914 -0.044 0.000 2.823 35 V HA 0.621 4.741 4.120 0.000 0.000 0.312 35 V C -0.566 175.510 176.094 -0.030 0.000 1.072 35 V CA -0.945 61.328 62.300 -0.045 0.000 0.937 35 V CB 2.050 33.823 31.823 -0.084 0.000 1.013 35 V HN 0.287 nan 8.190 nan 0.000 0.430 36 I N 3.940 124.501 120.570 -0.015 0.000 2.378 36 I HA 0.461 4.631 4.170 0.000 0.000 0.291 36 I C -0.547 175.564 176.117 -0.012 0.000 0.992 36 I CA -0.486 60.809 61.300 -0.008 0.000 1.154 36 I CB 1.741 39.743 38.000 0.005 0.000 1.315 36 I HN 0.485 nan 8.210 nan 0.000 0.448 37 L N 6.797 128.007 121.223 -0.023 0.000 2.289 37 L HA 0.431 4.771 4.340 0.000 0.000 0.285 37 L C -0.323 176.541 176.870 -0.011 0.000 1.049 37 L CA -0.479 54.345 54.840 -0.026 0.000 0.804 37 L CB 1.133 43.157 42.059 -0.057 0.000 1.195 37 L HN 0.529 nan 8.230 nan 0.000 0.428 38 Q N 5.044 124.847 119.800 0.006 0.000 2.413 38 Q HA 0.518 4.858 4.340 0.000 0.000 0.258 38 Q C -1.289 174.710 176.000 -0.002 0.000 1.037 38 Q CA -0.332 55.474 55.803 0.005 0.000 0.764 38 Q CB 2.021 30.776 28.738 0.029 0.000 1.217 38 Q HN 0.519 nan 8.270 nan 0.000 0.490 39 L N 3.099 124.308 121.223 -0.022 0.000 2.317 39 L HA 0.588 4.928 4.340 0.000 0.000 0.281 39 L C -0.742 176.098 176.870 -0.049 0.000 1.024 39 L CA -1.041 53.785 54.840 -0.024 0.000 0.810 39 L CB 1.110 43.157 42.059 -0.021 0.000 1.240 39 L HN 0.377 nan 8.230 nan 0.000 0.427 40 L N 2.813 124.003 121.223 -0.055 0.000 2.341 40 L HA 0.627 4.968 4.340 0.000 0.000 0.278 40 L C -0.550 176.287 176.870 -0.055 0.000 1.005 40 L CA 0.174 54.957 54.840 -0.096 0.000 0.818 40 L CB 1.501 43.448 42.059 -0.186 0.000 1.259 40 L HN 0.496 nan 8.230 nan 0.000 0.418 41 E N 3.157 123.324 120.200 -0.054 0.000 2.410 41 E HA 0.461 4.811 4.350 0.000 0.000 0.269 41 E C -0.925 175.649 176.600 -0.043 0.000 0.937 41 E CA -0.707 55.673 56.400 -0.033 0.000 0.793 41 E CB 2.199 31.890 29.700 -0.015 0.000 1.314 41 E HN 0.716 nan 8.360 nan 0.000 0.447 42 I N -1.574 118.977 120.570 -0.031 0.000 2.823 42 I HA 0.295 4.465 4.170 0.000 0.000 0.290 42 I C -1.661 174.441 176.117 -0.025 0.000 1.091 42 I CA -1.739 59.542 61.300 -0.032 0.000 1.365 42 I CB 0.575 38.561 38.000 -0.024 0.000 1.427 42 I HN 0.143 nan 8.210 nan 0.000 0.583 43 P HA -0.146 nan 4.420 nan 0.000 0.218 43 P C 1.231 178.523 177.300 -0.013 0.000 1.148 43 P CA 1.223 64.311 63.100 -0.020 0.000 0.822 43 P CB 0.011 31.700 31.700 -0.019 0.000 0.784 44 Q N -0.803 118.990 119.800 -0.011 0.000 2.226 44 Q HA -0.043 4.297 4.340 0.000 0.000 0.204 44 Q C 1.865 177.861 176.000 -0.006 0.000 0.975 44 Q CA 1.555 57.354 55.803 -0.008 0.000 0.866 44 Q CB -1.084 27.651 28.738 -0.006 0.000 0.915 44 Q HN 0.218 nan 8.270 nan 0.000 0.440 45 A N -0.734 122.082 122.820 -0.006 0.000 2.345 45 A HA 0.090 4.410 4.320 0.000 0.000 0.225 45 A C 1.633 179.217 177.584 -0.001 0.000 1.243 45 A CA -0.021 52.015 52.037 -0.002 0.000 0.875 45 A CB -0.071 18.930 19.000 0.002 0.000 0.929 45 A HN 0.115 nan 8.150 nan 0.000 0.502 46 M N 0.162 119.759 119.600 -0.005 0.000 2.159 46 M HA -0.093 4.387 4.480 0.000 0.000 0.263 46 M C 1.711 178.012 176.300 0.002 0.000 1.063 46 M CA 1.350 56.648 55.300 -0.004 0.000 1.110 46 M CB -0.852 31.742 32.600 -0.009 0.000 1.374 46 M HN 0.289 nan 8.290 nan 0.000 0.411 47 K N 0.105 120.506 120.400 0.002 0.000 2.057 47 K HA -0.015 4.305 4.320 0.000 0.000 0.207 47 K C 2.035 178.641 176.600 0.010 0.000 1.049 47 K CA 1.505 57.795 56.287 0.005 0.000 0.931 47 K CB -0.577 31.924 32.500 0.002 0.000 0.714 47 K HN 0.328 nan 8.250 nan 0.000 0.440 48 A N 1.472 124.297 122.820 0.008 0.000 1.969 48 A HA -0.125 4.195 4.320 0.000 0.000 0.218 48 A C 2.152 179.755 177.584 0.031 0.000 1.169 48 A CA 0.948 52.993 52.037 0.013 0.000 0.635 48 A CB -0.424 18.578 19.000 0.003 0.000 0.810 48 A HN 0.218 nan 8.150 nan 0.000 0.445 49 L N 0.143 121.383 121.223 0.028 0.000 2.083 49 L HA -0.129 4.211 4.340 0.000 0.000 0.209 49 L C 2.068 178.963 176.870 0.041 0.000 1.083 49 L CA 2.246 57.108 54.840 0.037 0.000 0.752 49 L CB -0.618 41.452 42.059 0.019 0.000 0.899 49 L HN 0.500 nan 8.230 nan 0.000 0.433 50 E N -0.610 119.608 120.200 0.030 0.000 2.110 50 E HA -0.184 4.166 4.350 0.000 0.000 0.193 50 E C 2.044 178.673 176.600 0.048 0.000 0.988 50 E CA 1.000 57.418 56.400 0.031 0.000 0.804 50 E CB -0.433 29.279 29.700 0.021 0.000 0.745 50 E HN 0.701 nan 8.360 nan 0.000 0.458 51 G N 0.739 109.571 108.800 0.053 0.000 2.408 51 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 51 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 51 G C 1.722 176.698 174.900 0.126 0.000 1.150 51 G CA 0.611 45.754 45.100 0.072 0.000 0.776 51 G HN 0.123 nan 8.290 nan 0.000 0.542 52 V N 0.578 120.582 119.914 0.150 0.000 2.332 52 V HA -0.184 3.936 4.120 0.000 0.000 0.248 52 V C 3.022 179.209 176.094 0.154 0.000 1.055 52 V CA 1.489 63.929 62.300 0.232 0.000 1.038 52 V CB -0.405 31.547 31.823 0.216 0.000 0.651 52 V HN 0.246 nan 8.190 nan 0.000 0.450 53 V N -0.458 119.507 119.914 0.084 0.000 2.343 53 V HA -0.336 3.785 4.120 0.000 0.000 0.247 53 V C 2.358 178.494 176.094 0.070 0.000 1.051 53 V CA 2.388 64.718 62.300 0.049 0.000 1.036 53 V CB -0.548 31.292 31.823 0.029 0.000 0.654 53 V HN 0.482 nan 8.190 nan 0.000 0.451 54 M N -0.909 118.740 119.600 0.083 0.000 2.159 54 M HA -0.177 4.303 4.480 0.000 0.000 0.263 54 M C 2.168 178.533 176.300 0.109 0.000 1.063 54 M CA 1.748 57.094 55.300 0.078 0.000 1.110 54 M CB -0.503 32.135 32.600 0.064 0.000 1.374 54 M HN 0.380 nan 8.290 nan 0.000 0.411 55 E N 0.513 120.821 120.200 0.180 0.000 2.152 55 E HA -0.109 4.241 4.350 0.000 0.000 0.192 55 E C 2.078 178.865 176.600 0.311 0.000 0.983 55 E CA 0.911 57.459 56.400 0.245 0.000 0.818 55 E CB -0.107 29.817 29.700 0.374 0.000 0.758 55 E HN 0.505 nan 8.360 nan 0.000 0.467 56 L N 1.023 122.398 121.223 0.253 0.000 2.046 56 L HA -0.210 4.130 4.340 0.000 0.000 0.208 56 L C 2.278 179.217 176.870 0.116 0.000 1.077 56 L CA 1.337 56.276 54.840 0.166 0.000 0.747 56 L CB -0.372 41.676 42.059 -0.019 0.000 0.896 56 L HN 0.094 nan 8.230 nan 0.000 0.432 57 E N -0.064 120.181 120.200 0.075 0.000 2.118 57 E HA -0.224 4.126 4.350 0.000 0.000 0.195 57 E C 1.328 177.926 176.600 -0.003 0.000 0.992 57 E CA 1.231 57.654 56.400 0.038 0.000 0.804 57 E CB -0.106 29.613 29.700 0.032 0.000 0.741 57 E HN 0.445 nan 8.360 nan 0.000 0.458 58 D N -0.453 119.951 120.400 0.006 0.000 2.363 58 D HA -0.034 4.606 4.640 0.000 0.000 0.226 58 D C 0.955 177.186 176.300 -0.115 0.000 1.020 58 D CA 0.373 54.353 54.000 -0.033 0.000 0.892 58 D CB -0.053 40.746 40.800 -0.002 0.000 0.900 58 D HN 0.196 nan 8.370 nan 0.000 0.531 59 C N 0.144 119.313 119.300 -0.218 0.000 2.673 59 C HA 0.443 4.903 4.460 0.000 0.000 0.264 59 C C 1.294 175.954 174.990 -0.550 0.000 1.304 59 C CA 0.000 58.696 59.018 -0.537 0.000 1.727 59 C CB -1.045 26.001 27.740 -1.157 0.000 1.932 59 C HN 0.449 nan 8.230 nan 0.000 0.563 60 A N 0.392 123.043 122.820 -0.282 0.000 2.466 60 A HA -0.227 4.094 4.320 0.000 0.000 0.295 60 A C -0.147 177.389 177.584 -0.080 0.000 1.465 60 A CA 0.426 52.384 52.037 -0.132 0.000 0.744 60 A CB -2.176 16.768 19.000 -0.093 0.000 1.098 60 A HN 0.461 nan 8.150 nan 0.000 0.402 61 F N 0.947 120.908 119.950 0.019 0.000 2.444 61 F HA 0.361 4.888 4.527 0.000 0.000 0.360 61 F C -0.279 175.523 175.800 0.003 0.000 1.106 61 F CA -1.115 56.892 58.000 0.012 0.000 1.170 61 F CB 0.780 39.785 39.000 0.007 0.000 1.113 61 F HN 0.226 nan 8.300 nan 0.000 0.521 62 P HA -0.133 nan 4.420 nan 0.000 0.222 62 P C 1.406 178.753 177.300 0.078 0.000 1.147 62 P CA 1.297 64.459 63.100 0.104 0.000 0.790 62 P CB 0.324 32.069 31.700 0.075 0.000 0.780 63 L N -1.598 119.666 121.223 0.069 0.000 2.558 63 L HA 0.074 4.414 4.340 0.000 0.000 0.225 63 L C 1.012 177.882 176.870 -0.000 0.000 1.128 63 L CA -0.336 54.510 54.840 0.009 0.000 0.868 63 L CB -0.312 41.720 42.059 -0.045 0.000 1.006 63 L HN -0.020 nan 8.230 nan 0.000 0.454 64 L N 0.788 122.037 121.223 0.043 0.000 2.385 64 L HA 0.199 4.539 4.340 0.000 0.000 0.285 64 L C 1.106 177.993 176.870 0.029 0.000 1.125 64 L CA 0.191 55.050 54.840 0.031 0.000 0.890 64 L CB 0.740 42.861 42.059 0.103 0.000 1.251 64 L HN -0.021 nan 8.230 nan 0.000 0.445 65 A N 3.591 126.416 122.820 0.008 0.000 2.195 65 A HA 0.647 4.968 4.320 0.000 0.000 0.210 65 A C 0.901 178.491 177.584 0.010 0.000 1.165 65 A CA 0.648 52.692 52.037 0.011 0.000 0.806 65 A CB -0.249 18.753 19.000 0.004 0.000 0.847 65 A HN 0.792 nan 8.150 nan 0.000 0.482 66 G N -1.373 107.431 108.800 0.007 0.000 2.616 66 G HA2 0.505 4.465 3.960 0.000 0.000 0.294 66 G HA3 0.505 4.465 3.960 0.000 0.000 0.294 66 G C -2.131 172.770 174.900 0.001 0.000 1.489 66 G CA -0.410 44.694 45.100 0.006 0.000 0.836 66 G HN 0.629 nan 8.290 nan 0.000 0.527 67 L N 0.860 122.084 121.223 0.001 0.000 2.516 67 L HA 0.806 5.146 4.340 0.000 0.000 0.267 67 L C -0.730 176.137 176.870 -0.005 0.000 0.957 67 L CA -0.658 54.179 54.840 -0.005 0.000 0.860 67 L CB 1.938 43.997 42.059 0.001 0.000 1.265 67 L HN 0.925 nan 8.230 nan 0.000 0.403 68 E N 4.390 124.584 120.200 -0.010 0.000 2.331 68 E HA 0.895 5.245 4.350 0.000 0.000 0.275 68 E C -1.848 174.741 176.600 -0.019 0.000 0.895 68 E CA -0.982 55.412 56.400 -0.012 0.000 0.753 68 E CB 2.066 31.759 29.700 -0.011 0.000 1.216 68 E HN 0.722 nan 8.360 nan 0.000 0.434 69 A N 2.131 124.940 122.820 -0.019 0.000 2.342 69 A HA 0.817 5.138 4.320 0.000 0.000 0.323 69 A C -0.502 177.061 177.584 -0.034 0.000 1.125 69 A CA -0.237 51.785 52.037 -0.025 0.000 0.785 69 A CB 2.050 21.042 19.000 -0.013 0.000 1.221 69 A HN 0.644 nan 8.150 nan 0.000 0.463 70 T N -0.530 113.994 114.554 -0.050 0.000 2.762 70 T HA 0.506 4.856 4.350 0.000 0.000 0.301 70 T C -1.261 173.396 174.700 -0.072 0.000 1.299 70 T CA 0.219 62.283 62.100 -0.059 0.000 1.005 70 T CB 1.560 70.383 68.868 -0.074 0.000 1.377 70 T HN 0.734 nan 8.240 nan 0.000 0.504 71 D N 0.247 120.605 120.400 -0.071 0.000 2.513 71 D HA 0.234 4.874 4.640 0.000 0.000 0.222 71 D C -0.286 175.958 176.300 -0.094 0.000 1.210 71 D CA -0.200 53.755 54.000 -0.076 0.000 0.825 71 D CB 0.310 41.079 40.800 -0.052 0.000 1.037 71 D HN 0.357 nan 8.370 nan 0.000 0.506 72 D N 1.091 121.426 120.400 -0.109 0.000 2.303 72 D HA 0.240 4.880 4.640 0.000 0.000 0.236 72 D C -1.696 174.483 176.300 -0.201 0.000 1.068 72 D CA -2.266 51.663 54.000 -0.118 0.000 0.830 72 D CB 2.536 43.285 40.800 -0.085 0.000 1.109 72 D HN -0.230 nan 8.370 nan 0.000 0.496 73 P HA -0.088 nan 4.420 nan 0.000 0.219 73 P C 0.312 177.410 177.300 -0.337 0.000 1.146 73 P CA 0.922 63.755 63.100 -0.445 0.000 0.808 73 P CB 0.459 32.008 31.700 -0.251 0.000 0.779 74 D N -1.603 118.723 120.400 -0.122 0.000 2.277 74 D HA -0.054 4.586 4.640 0.000 0.000 0.208 74 D C 1.836 178.114 176.300 -0.036 0.000 0.962 74 D CA 0.555 54.540 54.000 -0.024 0.000 0.865 74 D CB -0.429 40.376 40.800 0.008 0.000 0.939 74 D HN 0.019 nan 8.370 nan 0.000 0.510 75 V N 0.567 120.430 119.914 -0.085 0.000 2.599 75 V HA -0.012 4.108 4.120 0.000 0.000 0.245 75 V C 2.344 178.392 176.094 -0.078 0.000 1.046 75 V CA 1.356 63.619 62.300 -0.062 0.000 1.065 75 V CB -0.445 31.338 31.823 -0.066 0.000 0.703 75 V HN 0.176 nan 8.190 nan 0.000 0.464 76 A N -0.188 122.519 122.820 -0.187 0.000 1.930 76 A HA -0.122 4.198 4.320 0.000 0.000 0.217 76 A C 1.823 179.392 177.584 -0.024 0.000 1.175 76 A CA 1.640 53.555 52.037 -0.204 0.000 0.627 76 A CB -0.527 18.215 19.000 -0.430 0.000 0.815 76 A HN 0.485 nan 8.150 nan 0.000 0.443 77 F N -0.065 119.889 119.950 0.007 0.000 2.765 77 F HA 0.241 4.768 4.527 0.000 0.000 0.302 77 F C 0.958 176.760 175.800 0.004 0.000 1.111 77 F CA -0.562 57.444 58.000 0.009 0.000 1.359 77 F CB -0.597 38.415 39.000 0.020 0.000 1.097 77 F HN 0.101 nan 8.300 nan 0.000 0.577 78 K N 1.963 122.456 120.400 0.156 0.000 2.437 78 K HA -0.122 4.199 4.320 0.000 0.000 0.277 78 K C 0.071 176.713 176.600 0.071 0.000 1.073 78 K CA 0.540 56.882 56.287 0.091 0.000 1.105 78 K CB -0.130 32.398 32.500 0.046 0.000 0.881 78 K HN 0.182 nan 8.250 nan 0.000 0.475 79 D N 0.991 121.423 120.400 0.053 0.000 2.882 79 D HA -0.224 4.416 4.640 0.000 0.000 0.229 79 D C -0.336 175.975 176.300 0.018 0.000 1.167 79 D CA 1.319 55.334 54.000 0.025 0.000 0.759 79 D CB -1.339 39.469 40.800 0.015 0.000 1.088 79 D HN 0.677 nan 8.370 nan 0.000 0.425 80 A N 0.274 123.116 122.820 0.037 0.000 2.462 80 A HA 0.156 4.476 4.320 0.000 0.000 0.243 80 A C 1.237 178.780 177.584 -0.067 0.000 1.076 80 A CA 0.269 52.320 52.037 0.022 0.000 0.773 80 A CB 0.545 19.578 19.000 0.055 0.000 1.010 80 A HN 0.032 nan 8.150 nan 0.000 0.493 81 D N -0.352 119.995 120.400 -0.089 0.000 2.324 81 D HA 0.113 4.753 4.640 0.000 0.000 0.212 81 D C -0.602 175.340 176.300 -0.597 0.000 0.984 81 D CA 1.489 55.306 54.000 -0.305 0.000 0.885 81 D CB 0.187 40.873 40.800 -0.190 0.000 0.996 81 D HN 0.619 nan 8.370 nan 0.000 0.505 82 Y N -0.415 119.811 120.300 -0.124 0.000 2.524 82 Y HA 0.564 5.114 4.550 0.000 0.000 0.347 82 Y C -0.464 175.374 175.900 -0.103 0.000 1.005 82 Y CA -1.225 56.785 58.100 -0.150 0.000 1.025 82 Y CB 2.318 40.694 38.460 -0.139 0.000 1.275 82 Y HN -0.235 nan 8.280 nan 0.000 0.460 83 A N 2.724 125.568 122.820 0.039 0.000 2.402 83 A HA 0.765 5.085 4.320 0.000 0.000 0.291 83 A C -2.065 175.548 177.584 0.048 0.000 1.051 83 A CA -0.543 51.503 52.037 0.015 0.000 0.716 83 A CB 0.718 19.610 19.000 -0.180 0.000 1.223 83 A HN 0.603 nan 8.150 nan 0.000 0.425 84 L N 2.861 124.139 121.223 0.091 0.000 2.276 84 L HA 0.429 4.769 4.340 0.000 0.000 0.286 84 L C -0.388 176.556 176.870 0.123 0.000 1.024 84 L CA 0.188 55.077 54.840 0.082 0.000 0.826 84 L CB 1.329 43.421 42.059 0.055 0.000 1.211 84 L HN 0.642 nan 8.230 nan 0.000 0.422 85 L N 4.982 126.293 121.223 0.145 0.000 2.314 85 L HA 0.270 4.610 4.340 0.000 0.000 0.275 85 L C 0.751 177.753 176.870 0.221 0.000 1.068 85 L CA -0.248 54.731 54.840 0.233 0.000 0.894 85 L CB 0.898 43.180 42.059 0.373 0.000 1.275 85 L HN 0.501 nan 8.230 nan 0.000 0.432 86 V N 1.339 121.350 119.914 0.161 0.000 2.795 86 V HA 0.079 4.199 4.120 0.000 0.000 0.243 86 V C 1.593 177.774 176.094 0.146 0.000 1.069 86 V CA 0.581 62.958 62.300 0.129 0.000 1.089 86 V CB 0.010 31.884 31.823 0.085 0.000 0.756 86 V HN 0.795 nan 8.190 nan 0.000 0.471 87 G N 0.327 109.199 108.800 0.120 0.000 2.353 87 G HA2 0.462 4.422 3.960 0.000 0.000 0.239 87 G HA3 0.462 4.422 3.960 0.000 0.000 0.239 87 G C -0.301 174.679 174.900 0.134 0.000 1.295 87 G CA 0.898 46.049 45.100 0.086 0.000 0.884 87 G HN 0.766 nan 8.290 nan 0.000 0.537 88 A N 1.098 123.997 122.820 0.132 0.000 2.599 88 A HA 0.874 5.194 4.320 0.000 0.000 0.290 88 A C 0.091 177.749 177.584 0.123 0.000 1.101 88 A CA -0.117 52.045 52.037 0.209 0.000 0.674 88 A CB 0.656 19.860 19.000 0.341 0.000 1.277 88 A HN 2.209 nan 8.150 nan 0.000 0.419 89 A N 1.702 124.600 122.820 0.130 0.000 2.511 89 A HA 0.572 4.892 4.320 0.000 0.000 0.242 89 A C -1.825 175.801 177.584 0.070 0.000 1.069 89 A CA -0.559 51.526 52.037 0.080 0.000 0.763 89 A CB -0.844 18.203 19.000 0.078 0.000 1.001 89 A HN 0.612 nan 8.150 nan 0.000 0.498 90 P HA 0.176 nan 4.420 nan 0.000 0.272 90 P C -0.435 176.887 177.300 0.038 0.000 1.230 90 P CA -0.440 62.685 63.100 0.041 0.000 0.788 90 P CB 0.514 32.232 31.700 0.030 0.000 0.949 91 R N 1.887 122.407 120.500 0.033 0.000 2.357 91 R HA 0.261 4.601 4.340 0.000 0.000 0.296 91 R C 0.226 176.539 176.300 0.021 0.000 1.052 91 R CA -0.272 55.845 56.100 0.028 0.000 0.988 91 R CB 0.767 31.082 30.300 0.026 0.000 1.025 91 R HN 0.535 nan 8.270 nan 0.000 0.469 92 K N 2.091 122.502 120.400 0.019 0.000 2.385 92 K HA 0.381 4.701 4.320 0.000 0.000 0.248 92 K C -1.188 175.419 176.600 0.012 0.000 0.955 92 K CA -0.533 55.762 56.287 0.015 0.000 0.816 92 K CB 2.013 34.522 32.500 0.014 0.000 1.250 92 K HN 0.611 nan 8.250 nan 0.000 0.434 93 A N 1.221 124.047 122.820 0.010 0.000 2.553 93 A HA 0.312 4.632 4.320 0.000 0.000 0.258 93 A C 1.164 178.752 177.584 0.007 0.000 1.069 93 A CA 1.223 53.264 52.037 0.008 0.000 0.767 93 A CB -1.300 17.704 19.000 0.006 0.000 0.997 93 A HN 1.240 nan 8.150 nan 0.000 0.512 94 G N 1.894 110.698 108.800 0.007 0.000 2.175 94 G HA2 -0.319 3.642 3.960 0.000 0.000 0.265 94 G HA3 -0.319 3.642 3.960 0.000 0.000 0.265 94 G C 0.438 175.342 174.900 0.007 0.000 0.979 94 G CA 0.715 45.818 45.100 0.006 0.000 0.663 94 G HN 1.571 nan 8.290 nan 0.000 0.533 95 M N 1.553 121.158 119.600 0.009 0.000 2.341 95 M HA 0.472 4.952 4.480 0.000 0.000 0.336 95 M C 0.649 176.956 176.300 0.011 0.000 1.489 95 M CA -0.233 55.074 55.300 0.011 0.000 1.278 95 M CB 0.199 32.808 32.600 0.014 0.000 1.657 95 M HN 0.360 nan 8.290 nan 0.000 0.455 96 E N 3.178 123.384 120.200 0.010 0.000 2.410 96 E HA -0.036 4.314 4.350 0.000 0.000 0.255 96 E C 0.786 177.393 176.600 0.010 0.000 1.194 96 E CA -0.215 56.190 56.400 0.008 0.000 0.955 96 E CB 0.885 30.589 29.700 0.007 0.000 0.988 96 E HN 0.853 nan 8.360 nan 0.000 0.461 97 R N 1.427 121.932 120.500 0.008 0.000 2.097 97 R HA -0.189 4.151 4.340 0.000 0.000 0.236 97 R C 2.246 178.554 176.300 0.012 0.000 1.135 97 R CA 2.360 58.465 56.100 0.009 0.000 0.934 97 R CB -0.259 30.044 30.300 0.005 0.000 0.846 97 R HN 0.590 nan 8.270 nan 0.000 0.431 98 R N -0.214 120.292 120.500 0.010 0.000 2.159 98 R HA -0.147 4.193 4.340 0.000 0.000 0.237 98 R C 1.699 178.009 176.300 0.015 0.000 1.131 98 R CA 1.601 57.707 56.100 0.011 0.000 0.982 98 R CB -0.357 29.947 30.300 0.008 0.000 0.868 98 R HN 0.364 nan 8.270 nan 0.000 0.453 99 D N 0.024 120.433 120.400 0.016 0.000 2.183 99 D HA -0.117 4.523 4.640 0.000 0.000 0.203 99 D C 1.657 177.973 176.300 0.026 0.000 0.969 99 D CA 0.551 54.562 54.000 0.019 0.000 0.842 99 D CB 0.117 40.927 40.800 0.015 0.000 0.957 99 D HN 0.047 nan 8.370 nan 0.000 0.484 100 L N 0.011 121.251 121.223 0.028 0.000 2.056 100 L HA -0.073 4.267 4.340 0.000 0.000 0.207 100 L C 2.076 178.976 176.870 0.050 0.000 1.078 100 L CA 1.108 55.971 54.840 0.039 0.000 0.749 100 L CB -0.606 41.474 42.059 0.035 0.000 0.901 100 L HN 0.044 nan 8.230 nan 0.000 0.433 101 L N -0.587 120.658 121.223 0.038 0.000 2.079 101 L HA -0.264 4.076 4.340 0.000 0.000 0.210 101 L C 2.610 179.508 176.870 0.047 0.000 1.081 101 L CA 1.776 56.638 54.840 0.037 0.000 0.752 101 L CB -0.856 41.215 42.059 0.020 0.000 0.896 101 L HN 0.471 nan 8.230 nan 0.000 0.433 102 Q N -1.679 118.145 119.800 0.040 0.000 2.096 102 Q HA -0.118 4.222 4.340 0.000 0.000 0.197 102 Q C 2.212 178.242 176.000 0.050 0.000 0.964 102 Q CA 1.315 57.141 55.803 0.038 0.000 0.838 102 Q CB 0.121 28.875 28.738 0.026 0.000 0.906 102 Q HN 0.346 nan 8.270 nan 0.000 0.444 103 V N 1.544 121.490 119.914 0.052 0.000 2.307 103 V HA -0.259 3.861 4.120 0.000 0.000 0.245 103 V C 1.887 178.033 176.094 0.086 0.000 1.045 103 V CA 1.700 64.033 62.300 0.054 0.000 1.024 103 V CB -0.577 31.275 31.823 0.048 0.000 0.651 103 V HN 0.416 nan 8.190 nan 0.000 0.449 104 N N 0.888 119.666 118.700 0.129 0.000 2.120 104 N HA -0.125 4.615 4.740 0.000 0.000 0.188 104 N C 1.947 177.626 175.510 0.281 0.000 1.024 104 N CA 1.656 54.858 53.050 0.253 0.000 0.852 104 N CB -0.642 38.002 38.487 0.262 0.000 1.003 104 N HN 0.528 nan 8.380 nan 0.000 0.424 105 G N 1.193 110.091 108.800 0.163 0.000 2.475 105 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 105 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 105 G C 1.651 176.621 174.900 0.116 0.000 1.125 105 G CA 0.911 46.089 45.100 0.130 0.000 0.755 105 G HN 0.345 nan 8.290 nan 0.000 0.565 106 K N -0.052 120.399 120.400 0.085 0.000 2.031 106 K HA 0.095 4.415 4.320 0.000 0.000 0.205 106 K C 2.481 179.093 176.600 0.021 0.000 1.049 106 K CA 0.762 57.077 56.287 0.046 0.000 0.939 106 K CB -0.221 32.295 32.500 0.028 0.000 0.717 106 K HN 0.336 nan 8.250 nan 0.000 0.438 107 I N 0.347 120.907 120.570 -0.017 0.000 2.179 107 I HA -0.257 3.913 4.170 0.000 0.000 0.242 107 I C 1.834 177.808 176.117 -0.238 0.000 1.088 107 I CA 1.336 62.524 61.300 -0.187 0.000 1.357 107 I CB -0.260 37.515 38.000 -0.376 0.000 1.051 107 I HN 0.117 nan 8.210 nan 0.000 0.409 108 F N 0.591 120.578 119.950 0.063 0.000 2.325 108 F HA -0.140 4.387 4.527 0.000 0.000 0.299 108 F C 2.634 178.466 175.800 0.054 0.000 1.090 108 F CA 1.160 59.201 58.000 0.069 0.000 1.392 108 F CB -1.014 38.020 39.000 0.057 0.000 1.053 108 F HN -0.027 nan 8.300 nan 0.000 0.521 109 T N -0.740 113.908 114.554 0.157 0.000 2.777 109 T HA -0.203 4.147 4.350 0.000 0.000 0.266 109 T C 1.895 176.644 174.700 0.081 0.000 1.040 109 T CA 1.457 63.612 62.100 0.091 0.000 1.141 109 T CB -0.250 68.652 68.868 0.057 0.000 0.868 109 T HN 0.350 nan 8.240 nan 0.000 0.444 110 E N 0.810 121.046 120.200 0.060 0.000 2.077 110 E HA -0.177 4.173 4.350 0.000 0.000 0.193 110 E C 2.248 178.916 176.600 0.115 0.000 0.989 110 E CA 1.029 57.465 56.400 0.060 0.000 0.800 110 E CB 0.004 29.716 29.700 0.021 0.000 0.746 110 E HN 0.534 nan 8.360 nan 0.000 0.452 111 Q N -0.467 119.412 119.800 0.131 0.000 2.083 111 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 111 Q C 2.225 178.372 176.000 0.244 0.000 0.969 111 Q CA 1.001 56.967 55.803 0.271 0.000 0.838 111 Q CB -0.161 28.708 28.738 0.218 0.000 0.900 111 Q HN 0.403 nan 8.270 nan 0.000 0.436 112 G N 1.647 110.574 108.800 0.211 0.000 2.513 112 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 112 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 112 G C 1.420 176.411 174.900 0.152 0.000 1.160 112 G CA 0.746 45.958 45.100 0.187 0.000 0.767 112 G HN 0.174 nan 8.290 nan 0.000 0.571 113 R N 0.785 121.360 120.500 0.125 0.000 2.081 113 R HA 0.001 4.341 4.340 0.000 0.000 0.235 113 R C 2.951 179.332 176.300 0.136 0.000 1.131 113 R CA 1.331 57.496 56.100 0.108 0.000 0.960 113 R CB -1.081 29.267 30.300 0.080 0.000 0.856 113 R HN 0.373 nan 8.270 nan 0.000 0.436 114 A N 1.581 124.515 122.820 0.190 0.000 1.933 114 A HA -0.091 4.230 4.320 0.000 0.000 0.218 114 A C 2.416 180.153 177.584 0.256 0.000 1.175 114 A CA 1.014 53.201 52.037 0.249 0.000 0.628 114 A CB -0.541 18.670 19.000 0.351 0.000 0.814 114 A HN 0.161 nan 8.150 nan 0.000 0.444 115 L N -0.771 120.563 121.223 0.184 0.000 2.017 115 L HA -0.212 4.128 4.340 0.000 0.000 0.208 115 L C 3.111 180.032 176.870 0.086 0.000 1.073 115 L CA 1.175 56.034 54.840 0.031 0.000 0.745 115 L CB -0.503 41.502 42.059 -0.090 0.000 0.894 115 L HN 0.433 nan 8.230 nan 0.000 0.432 116 A N 0.445 123.339 122.820 0.122 0.000 1.978 116 A HA -0.241 4.080 4.320 0.000 0.000 0.220 116 A C 2.167 179.802 177.584 0.084 0.000 1.170 116 A CA 1.950 54.052 52.037 0.108 0.000 0.636 116 A CB -0.500 18.565 19.000 0.108 0.000 0.810 116 A HN 0.675 nan 8.150 nan 0.000 0.448 117 E N -0.347 119.908 120.200 0.092 0.000 2.190 117 E HA -0.020 4.330 4.350 0.000 0.000 0.191 117 E C 1.345 177.989 176.600 0.073 0.000 0.978 117 E CA 1.416 57.862 56.400 0.075 0.000 0.839 117 E CB -0.242 29.499 29.700 0.068 0.000 0.787 117 E HN 0.612 nan 8.360 nan 0.000 0.473 118 V N -2.683 117.288 119.914 0.095 0.000 3.502 118 V HA 0.546 4.666 4.120 0.000 0.000 0.288 118 V C 0.886 177.025 176.094 0.076 0.000 1.461 118 V CA -0.190 62.160 62.300 0.085 0.000 1.029 118 V CB 0.301 32.183 31.823 0.099 0.000 0.843 118 V HN 0.316 nan 8.190 nan 0.000 0.438 119 A N 1.143 124.004 122.820 0.067 0.000 2.246 119 A HA 0.593 4.913 4.320 0.000 0.000 0.291 119 A C 0.422 178.002 177.584 -0.007 0.000 1.103 119 A CA -0.574 51.479 52.037 0.027 0.000 0.844 119 A CB 0.269 19.254 19.000 -0.026 0.000 1.136 119 A HN 0.304 nan 8.150 nan 0.000 0.500 120 K N 0.040 120.416 120.400 -0.040 0.000 2.518 120 K HA -0.022 4.298 4.320 0.000 0.000 0.276 120 K C 0.458 177.022 176.600 -0.059 0.000 0.974 120 K CA 0.108 56.359 56.287 -0.059 0.000 0.986 120 K CB 0.419 32.857 32.500 -0.103 0.000 0.901 120 K HN 0.608 nan 8.250 nan 0.000 0.497 121 K N 1.402 121.776 120.400 -0.043 0.000 2.283 121 K HA -0.119 4.201 4.320 0.000 0.000 0.202 121 K C 0.626 177.199 176.600 -0.046 0.000 1.048 121 K CA 1.389 57.660 56.287 -0.027 0.000 0.948 121 K CB 0.068 32.560 32.500 -0.013 0.000 0.742 121 K HN 0.602 nan 8.250 nan 0.000 0.458 122 D N -0.370 119.978 120.400 -0.087 0.000 2.615 122 D HA -0.004 4.636 4.640 0.000 0.000 0.236 122 D C -0.155 176.017 176.300 -0.214 0.000 1.233 122 D CA -0.389 53.541 54.000 -0.116 0.000 0.829 122 D CB -0.460 40.271 40.800 -0.115 0.000 1.024 122 D HN -0.155 nan 8.370 nan 0.000 0.490 123 V N 0.788 120.572 119.914 -0.217 0.000 2.644 123 V HA -0.034 4.086 4.120 0.000 0.000 0.305 123 V C 0.066 175.940 176.094 -0.366 0.000 1.053 123 V CA 0.184 62.298 62.300 -0.310 0.000 1.186 123 V CB 0.209 31.883 31.823 -0.248 0.000 0.895 123 V HN 0.093 nan 8.190 nan 0.000 0.490 124 K N 5.423 125.513 120.400 -0.516 0.000 2.211 124 K HA 0.622 4.942 4.320 0.000 0.000 0.275 124 K C -1.062 175.388 176.600 -0.251 0.000 1.024 124 K CA -0.543 55.442 56.287 -0.503 0.000 0.887 124 K CB 1.908 33.769 32.500 -1.065 0.000 1.084 124 K HN 0.559 nan 8.250 nan 0.000 0.463 125 V N 4.423 124.297 119.914 -0.066 0.000 2.495 125 V HA 0.351 4.471 4.120 0.000 0.000 0.298 125 V C -0.984 175.216 176.094 0.177 0.000 1.031 125 V CA -0.996 61.246 62.300 -0.096 0.000 0.871 125 V CB 1.482 32.972 31.823 -0.554 0.000 0.988 125 V HN 0.533 nan 8.190 nan 0.000 0.432 126 L N 6.565 127.870 121.223 0.136 0.000 2.333 126 L HA 0.722 5.062 4.340 0.000 0.000 0.280 126 L C -0.622 176.269 176.870 0.036 0.000 1.004 126 L CA -0.072 54.813 54.840 0.076 0.000 0.820 126 L CB 1.875 43.926 42.059 -0.014 0.000 1.247 126 L HN 0.417 nan 8.230 nan 0.000 0.416 127 V N 6.552 126.480 119.914 0.024 0.000 2.370 127 V HA 0.310 4.430 4.120 0.000 0.000 0.279 127 V C 0.710 176.782 176.094 -0.037 0.000 1.029 127 V CA -0.276 62.048 62.300 0.041 0.000 0.870 127 V CB 1.236 33.066 31.823 0.013 0.000 0.984 127 V HN 0.779 nan 8.190 nan 0.000 0.451 128 V N 3.621 123.534 119.914 -0.001 0.000 2.908 128 V HA 0.237 4.357 4.120 0.000 0.000 0.240 128 V C 1.619 177.717 176.094 0.007 0.000 1.117 128 V CA 0.898 63.178 62.300 -0.034 0.000 1.133 128 V CB -0.200 31.610 31.823 -0.022 0.000 0.857 128 V HN 0.914 nan 8.190 nan 0.000 0.478 129 G N 1.984 110.839 108.800 0.092 0.000 2.321 129 G HA2 0.025 3.986 3.960 0.000 0.000 0.237 129 G HA3 0.025 3.986 3.960 0.000 0.000 0.237 129 G C -0.158 174.780 174.900 0.062 0.000 1.282 129 G CA 0.046 45.230 45.100 0.140 0.000 0.886 129 G HN 0.295 nan 8.290 nan 0.000 0.528 130 N N 1.818 120.561 118.700 0.073 0.000 2.515 130 N HA 0.351 5.091 4.740 0.000 0.000 0.279 130 N C -2.393 173.136 175.510 0.033 0.000 1.164 130 N CA -1.322 51.756 53.050 0.047 0.000 0.982 130 N CB 1.659 40.195 38.487 0.082 0.000 1.170 130 N HN 0.236 nan 8.380 nan 0.000 0.474 131 P HA 0.181 nan 4.420 nan 0.000 0.287 131 P C -0.099 177.154 177.300 -0.078 0.000 1.307 131 P CA -0.247 62.845 63.100 -0.014 0.000 0.777 131 P CB 0.732 32.423 31.700 -0.014 0.000 0.883 132 A N 4.882 127.670 122.820 -0.053 0.000 1.877 132 A HA -0.249 4.071 4.320 0.000 0.000 0.216 132 A C 1.892 179.421 177.584 -0.092 0.000 1.186 132 A CA 1.900 53.881 52.037 -0.093 0.000 0.620 132 A CB -1.322 17.644 19.000 -0.056 0.000 0.822 132 A HN 0.415 nan 8.150 nan 0.000 0.443 133 N N -0.325 118.350 118.700 -0.043 0.000 2.069 133 N HA -0.102 4.638 4.740 0.000 0.000 0.191 133 N C 1.669 177.161 175.510 -0.029 0.000 1.031 133 N CA 2.114 55.155 53.050 -0.016 0.000 0.852 133 N CB -0.768 37.719 38.487 0.000 0.000 1.018 133 N HN 0.471 nan 8.380 nan 0.000 0.423 134 T N 0.818 115.336 114.554 -0.060 0.000 2.904 134 T HA 0.025 4.375 4.350 0.000 0.000 0.267 134 T C 1.398 176.006 174.700 -0.152 0.000 1.059 134 T CA 0.652 62.706 62.100 -0.077 0.000 1.137 134 T CB -0.165 68.671 68.868 -0.054 0.000 0.879 134 T HN 0.237 nan 8.240 nan 0.000 0.467 135 N N 1.637 120.175 118.700 -0.270 0.000 2.188 135 N HA 0.031 4.771 4.740 0.000 0.000 0.184 135 N C 2.094 177.361 175.510 -0.404 0.000 1.018 135 N CA 1.149 53.860 53.050 -0.564 0.000 0.858 135 N CB -0.437 37.276 38.487 -1.289 0.000 0.989 135 N HN 0.404 nan 8.380 nan 0.000 0.426 136 A N 1.119 123.825 122.820 -0.189 0.000 1.930 136 A HA -0.074 4.246 4.320 0.000 0.000 0.217 136 A C 2.246 179.856 177.584 0.044 0.000 1.175 136 A CA 0.839 52.902 52.037 0.043 0.000 0.627 136 A CB -0.627 18.450 19.000 0.128 0.000 0.815 136 A HN 0.253 nan 8.150 nan 0.000 0.443 137 L N 0.026 121.221 121.223 -0.046 0.000 2.012 137 L HA -0.142 4.198 4.340 0.000 0.000 0.210 137 L C 2.197 178.805 176.870 -0.438 0.000 1.073 137 L CA 2.005 56.691 54.840 -0.256 0.000 0.748 137 L CB -0.416 41.557 42.059 -0.144 0.000 0.891 137 L HN 0.416 nan 8.230 nan 0.000 0.431 138 I N -0.205 120.227 120.570 -0.231 0.000 2.226 138 I HA -0.266 3.904 4.170 0.000 0.000 0.245 138 I C 2.646 178.682 176.117 -0.134 0.000 1.100 138 I CA 1.165 62.367 61.300 -0.162 0.000 1.374 138 I CB -0.739 37.237 38.000 -0.040 0.000 1.057 138 I HN 0.392 nan 8.210 nan 0.000 0.413 139 A N 1.013 123.799 122.820 -0.057 0.000 1.877 139 A HA -0.261 4.059 4.320 0.000 0.000 0.216 139 A C 2.318 179.685 177.584 -0.362 0.000 1.186 139 A CA 2.024 54.058 52.037 -0.005 0.000 0.620 139 A CB -1.126 18.033 19.000 0.266 0.000 0.822 139 A HN 0.622 nan 8.150 nan 0.000 0.443 140 Y N -0.082 119.782 120.300 -0.726 0.000 2.242 140 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 140 Y C 1.745 177.376 175.900 -0.448 0.000 1.137 140 Y CA 1.561 59.016 58.100 -1.075 0.000 1.181 140 Y CB -0.530 37.403 38.460 -0.879 0.000 0.989 140 Y HN 0.162 nan 8.280 nan 0.000 0.527 141 K N 0.366 120.405 120.400 -0.601 0.000 2.442 141 K HA -0.048 4.272 4.320 0.000 0.000 0.198 141 K C 0.612 177.113 176.600 -0.164 0.000 1.042 141 K CA 0.796 56.867 56.287 -0.359 0.000 0.958 141 K CB -0.153 32.081 32.500 -0.442 0.000 0.766 141 K HN 0.474 nan 8.250 nan 0.000 0.474 142 N N 0.052 118.667 118.700 -0.142 0.000 2.234 142 N HA 0.077 4.817 4.740 0.000 0.000 0.227 142 N C -0.601 174.902 175.510 -0.012 0.000 1.151 142 N CA 0.081 53.101 53.050 -0.050 0.000 0.865 142 N CB 1.440 39.919 38.487 -0.014 0.000 1.066 142 N HN -0.011 nan 8.380 nan 0.000 0.515 143 A N 1.880 124.679 122.820 -0.035 0.000 3.218 143 A HA 0.338 4.658 4.320 0.000 0.000 0.321 143 A C -2.427 175.198 177.584 0.068 0.000 1.012 143 A CA -1.242 50.822 52.037 0.045 0.000 0.948 143 A CB 0.121 19.179 19.000 0.097 0.000 1.050 143 A HN -0.108 nan 8.150 nan 0.000 0.492 144 P HA 0.186 nan 4.420 nan 0.000 0.258 144 P C 1.091 178.430 177.300 0.065 0.000 1.172 144 P CA 2.101 65.232 63.100 0.052 0.000 0.762 144 P CB 0.519 32.243 31.700 0.040 0.000 0.764 145 G N 2.197 111.037 108.800 0.067 0.000 2.238 145 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 145 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 145 G C -0.223 174.726 174.900 0.083 0.000 0.996 145 G CA -0.385 44.753 45.100 0.064 0.000 0.632 145 G HN 0.482 nan 8.290 nan 0.000 0.503 146 L N 0.902 122.200 121.223 0.125 0.000 2.334 146 L HA 0.423 4.764 4.340 0.000 0.000 0.272 146 L C 0.662 177.638 176.870 0.176 0.000 1.020 146 L CA -0.876 54.069 54.840 0.174 0.000 0.812 146 L CB 1.682 43.930 42.059 0.314 0.000 1.264 146 L HN 0.317 nan 8.230 nan 0.000 0.439 147 N N 2.379 121.170 118.700 0.152 0.000 2.497 147 N HA 0.078 4.818 4.740 0.000 0.000 0.268 147 N C -1.821 173.798 175.510 0.181 0.000 1.171 147 N CA -1.209 51.910 53.050 0.115 0.000 0.948 147 N CB 1.405 39.939 38.487 0.078 0.000 1.069 147 N HN 0.316 nan 8.380 nan 0.000 0.460 148 P HA -0.127 nan 4.420 nan 0.000 0.218 148 P C 0.728 178.026 177.300 -0.004 0.000 1.149 148 P CA 1.117 64.127 63.100 -0.150 0.000 0.817 148 P CB 0.147 31.478 31.700 -0.614 0.000 0.785 149 R N -0.744 119.782 120.500 0.042 0.000 2.328 149 R HA 0.018 4.358 4.340 0.000 0.000 0.207 149 R C 1.015 177.503 176.300 0.313 0.000 1.056 149 R CA 0.499 56.685 56.100 0.144 0.000 1.016 149 R CB -0.617 29.706 30.300 0.037 0.000 0.872 149 R HN 0.228 nan 8.270 nan 0.000 0.471 150 N N -0.066 118.827 118.700 0.321 0.000 2.461 150 N HA -0.020 4.720 4.740 0.000 0.000 0.188 150 N C -0.644 175.003 175.510 0.229 0.000 1.134 150 N CA 0.566 53.822 53.050 0.343 0.000 0.878 150 N CB 0.177 38.733 38.487 0.115 0.000 0.972 150 N HN -0.010 nan 8.380 nan 0.000 0.456 151 F N 0.464 120.554 119.950 0.232 0.000 2.388 151 F HA 0.312 4.839 4.527 0.000 0.000 0.358 151 F C 0.910 176.793 175.800 0.139 0.000 1.122 151 F CA -0.854 57.268 58.000 0.203 0.000 1.056 151 F CB 1.147 40.272 39.000 0.208 0.000 1.155 151 F HN -0.242 nan 8.300 nan 0.000 0.461 152 T N 0.275 114.968 114.554 0.232 0.000 2.901 152 T HA 0.950 5.300 4.350 0.000 0.000 0.293 152 T C -0.815 173.932 174.700 0.078 0.000 1.084 152 T CA -0.970 61.183 62.100 0.088 0.000 1.008 152 T CB 2.036 70.843 68.868 -0.100 0.000 1.170 152 T HN 0.697 nan 8.240 nan 0.000 0.509 153 A N 1.743 124.581 122.820 0.031 0.000 2.413 153 A HA 0.769 5.089 4.320 0.000 0.000 0.307 153 A C -0.446 177.099 177.584 -0.065 0.000 1.087 153 A CA -1.071 50.947 52.037 -0.032 0.000 0.750 153 A CB 1.691 20.684 19.000 -0.013 0.000 1.296 153 A HN 1.065 nan 8.150 nan 0.000 0.423 154 M N 2.263 121.775 119.600 -0.146 0.000 2.146 154 M HA 0.311 4.791 4.480 0.000 0.000 0.357 154 M C 0.586 176.842 176.300 -0.073 0.000 1.261 154 M CA 0.355 55.571 55.300 -0.139 0.000 1.106 154 M CB 0.714 33.178 32.600 -0.228 0.000 1.612 154 M HN 0.794 nan 8.290 nan 0.000 0.470 155 T N -0.012 114.539 114.554 -0.005 0.000 3.084 155 T HA 0.192 4.542 4.350 0.000 0.000 0.270 155 T C 1.262 175.989 174.700 0.044 0.000 1.008 155 T CA -0.430 61.676 62.100 0.011 0.000 0.900 155 T CB -0.020 68.849 68.868 0.002 0.000 1.084 155 T HN 0.714 nan 8.240 nan 0.000 0.538 156 R N 1.251 121.776 120.500 0.042 0.000 2.152 156 R HA 0.136 4.476 4.340 0.000 0.000 0.232 156 R C 1.918 178.269 176.300 0.085 0.000 1.117 156 R CA 0.827 56.958 56.100 0.052 0.000 0.981 156 R CB -1.246 29.090 30.300 0.061 0.000 0.870 156 R HN 0.433 nan 8.270 nan 0.000 0.451 157 L N 0.542 121.781 121.223 0.028 0.000 2.056 157 L HA -0.113 4.227 4.340 0.000 0.000 0.207 157 L C 1.289 178.206 176.870 0.079 0.000 1.078 157 L CA 2.032 56.892 54.840 0.033 0.000 0.749 157 L CB -0.578 41.460 42.059 -0.035 0.000 0.901 157 L HN 0.199 nan 8.230 nan 0.000 0.433 158 D N -1.600 118.866 120.400 0.110 0.000 2.144 158 D HA -0.250 4.390 4.640 0.000 0.000 0.199 158 D C 1.928 178.282 176.300 0.090 0.000 0.984 158 D CA 1.395 55.458 54.000 0.105 0.000 0.834 158 D CB -0.266 40.613 40.800 0.132 0.000 0.955 158 D HN 0.564 nan 8.370 nan 0.000 0.465 159 H N 1.629 120.713 119.070 0.023 0.000 2.290 159 H HA -0.110 4.446 4.556 0.000 0.000 0.298 159 H C 1.641 176.989 175.328 0.034 0.000 1.087 159 H CA 1.443 57.507 56.048 0.026 0.000 1.291 159 H CB 0.242 30.014 29.762 0.017 0.000 1.369 159 H HN 0.001 nan 8.280 nan 0.000 0.492 160 N N 0.771 119.573 118.700 0.169 0.000 2.166 160 N HA -0.101 4.639 4.740 0.000 0.000 0.186 160 N C 2.250 177.781 175.510 0.035 0.000 1.019 160 N CA 0.760 53.870 53.050 0.101 0.000 0.856 160 N CB -0.404 38.151 38.487 0.113 0.000 0.993 160 N HN 0.398 nan 8.380 nan 0.000 0.426 161 R N 0.554 121.070 120.500 0.026 0.000 2.091 161 R HA -0.015 4.325 4.340 0.000 0.000 0.238 161 R C 2.136 178.418 176.300 -0.029 0.000 1.136 161 R CA 1.414 57.511 56.100 -0.005 0.000 0.959 161 R CB -0.324 29.963 30.300 -0.022 0.000 0.856 161 R HN 0.201 nan 8.270 nan 0.000 0.437 162 A N 1.391 124.185 122.820 -0.044 0.000 1.898 162 A HA -0.176 4.144 4.320 0.000 0.000 0.216 162 A C 1.897 179.576 177.584 0.158 0.000 1.181 162 A CA 1.354 53.401 52.037 0.016 0.000 0.620 162 A CB -0.215 18.826 19.000 0.070 0.000 0.819 162 A HN 0.205 nan 8.150 nan 0.000 0.442 163 K N -0.146 120.260 120.400 0.011 0.000 2.057 163 K HA -0.031 4.289 4.320 0.000 0.000 0.207 163 K C 2.294 178.930 176.600 0.060 0.000 1.049 163 K CA 1.107 57.395 56.287 0.003 0.000 0.931 163 K CB -0.345 32.119 32.500 -0.060 0.000 0.714 163 K HN 0.423 nan 8.250 nan 0.000 0.440 164 A N 1.486 124.340 122.820 0.056 0.000 1.908 164 A HA -0.216 4.104 4.320 0.000 0.000 0.218 164 A C 2.111 179.761 177.584 0.109 0.000 1.181 164 A CA 1.384 53.459 52.037 0.063 0.000 0.627 164 A CB -0.344 18.683 19.000 0.044 0.000 0.818 164 A HN 0.212 nan 8.150 nan 0.000 0.445 165 Q N -1.063 118.835 119.800 0.163 0.000 2.079 165 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 165 Q C 2.117 178.349 176.000 0.387 0.000 0.974 165 Q CA 1.277 57.242 55.803 0.271 0.000 0.840 165 Q CB -0.581 28.324 28.738 0.279 0.000 0.898 165 Q HN 0.589 nan 8.270 nan 0.000 0.430 166 L N 0.869 122.332 121.223 0.399 0.000 2.046 166 L HA -0.071 4.269 4.340 0.000 0.000 0.208 166 L C 2.160 179.068 176.870 0.064 0.000 1.077 166 L CA 1.964 56.932 54.840 0.214 0.000 0.747 166 L CB -0.843 41.253 42.059 0.062 0.000 0.896 166 L HN 0.120 nan 8.230 nan 0.000 0.432 167 A N -0.719 122.137 122.820 0.060 0.000 1.908 167 A HA -0.262 4.058 4.320 0.000 0.000 0.218 167 A C 2.406 179.999 177.584 0.014 0.000 1.181 167 A CA 2.073 54.118 52.037 0.014 0.000 0.627 167 A CB -0.532 18.477 19.000 0.016 0.000 0.818 167 A HN 0.478 nan 8.150 nan 0.000 0.445 168 K N -0.628 119.806 120.400 0.057 0.000 2.002 168 K HA -0.182 4.138 4.320 0.000 0.000 0.209 168 K C 2.245 178.858 176.600 0.021 0.000 1.048 168 K CA 1.704 58.021 56.287 0.050 0.000 0.930 168 K CB -0.136 32.420 32.500 0.095 0.000 0.714 168 K HN 0.307 nan 8.250 nan 0.000 0.438 169 K N 0.657 121.079 120.400 0.038 0.000 2.074 169 K HA -0.135 4.185 4.320 0.000 0.000 0.209 169 K C 1.609 178.087 176.600 -0.203 0.000 1.048 169 K CA 2.286 58.504 56.287 -0.114 0.000 0.926 169 K CB -0.473 31.835 32.500 -0.320 0.000 0.713 169 K HN 0.315 nan 8.250 nan 0.000 0.444 170 T N -3.630 110.823 114.554 -0.168 0.000 3.105 170 T HA 0.263 4.613 4.350 0.000 0.000 0.253 170 T C 1.082 175.715 174.700 -0.111 0.000 1.047 170 T CA 0.185 62.180 62.100 -0.175 0.000 0.944 170 T CB -0.060 68.704 68.868 -0.173 0.000 1.016 170 T HN 0.349 nan 8.240 nan 0.000 0.544 171 G N 2.282 111.034 108.800 -0.080 0.000 2.321 171 G HA2 -0.243 3.718 3.960 0.000 0.000 0.287 171 G HA3 -0.243 3.718 3.960 0.000 0.000 0.287 171 G C 0.165 175.037 174.900 -0.046 0.000 1.018 171 G CA 0.624 45.692 45.100 -0.053 0.000 0.855 171 G HN 1.169 nan 8.290 nan 0.000 0.507 172 T N -2.384 112.142 114.554 -0.047 0.000 2.912 172 T HA 0.735 5.085 4.350 0.000 0.000 0.288 172 T C 0.827 175.510 174.700 -0.029 0.000 1.030 172 T CA 0.050 62.125 62.100 -0.041 0.000 1.020 172 T CB 2.190 71.026 68.868 -0.052 0.000 1.056 172 T HN 1.411 nan 8.240 nan 0.000 0.480 173 G N 0.453 109.239 108.800 -0.024 0.000 2.414 173 G HA2 0.280 4.240 3.960 0.000 0.000 0.236 173 G HA3 0.280 4.240 3.960 0.000 0.000 0.236 173 G C 1.069 175.959 174.900 -0.017 0.000 1.293 173 G CA -0.353 44.737 45.100 -0.016 0.000 0.869 173 G HN 0.808 nan 8.290 nan 0.000 0.556 174 V N 1.567 121.477 119.914 -0.007 0.000 2.594 174 V HA -0.138 3.982 4.120 0.000 0.000 0.253 174 V C 2.454 178.542 176.094 -0.010 0.000 1.069 174 V CA 2.521 64.818 62.300 -0.005 0.000 1.082 174 V CB -0.373 31.455 31.823 0.008 0.000 0.680 174 V HN 0.921 nan 8.190 nan 0.000 0.469 175 D N -0.747 119.647 120.400 -0.010 0.000 2.378 175 D HA -0.161 4.479 4.640 0.000 0.000 0.222 175 D C 1.635 177.921 176.300 -0.023 0.000 0.980 175 D CA 0.541 54.534 54.000 -0.012 0.000 0.907 175 D CB -0.305 40.490 40.800 -0.008 0.000 0.899 175 D HN 0.373 nan 8.370 nan 0.000 0.527 176 R N 0.191 120.673 120.500 -0.031 0.000 2.432 176 R HA 0.261 4.601 4.340 0.000 0.000 0.260 176 R C 0.291 176.556 176.300 -0.058 0.000 0.935 176 R CA -0.409 55.666 56.100 -0.042 0.000 1.080 176 R CB 0.754 31.030 30.300 -0.040 0.000 1.155 176 R HN 0.217 nan 8.270 nan 0.000 0.531 177 I N 1.434 121.968 120.570 -0.058 0.000 2.396 177 I HA 0.318 4.488 4.170 0.000 0.000 0.292 177 I C 0.568 176.625 176.117 -0.099 0.000 0.999 177 I CA -0.277 60.974 61.300 -0.081 0.000 1.310 177 I CB 1.111 39.069 38.000 -0.071 0.000 1.404 177 I HN -0.157 nan 8.210 nan 0.000 0.496 178 R N 4.039 124.454 120.500 -0.141 0.000 2.836 178 R HA 0.501 4.841 4.340 0.000 0.000 0.269 178 R C -0.386 175.724 176.300 -0.315 0.000 1.010 178 R CA -0.936 55.044 56.100 -0.199 0.000 0.930 178 R CB 1.978 32.158 30.300 -0.199 0.000 1.218 178 R HN 0.502 nan 8.270 nan 0.000 0.473 179 R N 0.359 120.532 120.500 -0.544 0.000 3.423 179 R HA -0.201 4.139 4.340 0.000 0.000 0.271 179 R C -0.302 175.779 176.300 -0.366 0.000 1.093 179 R CA 0.517 56.004 56.100 -1.021 0.000 0.730 179 R CB -1.478 28.143 30.300 -1.132 0.000 1.190 179 R HN 0.394 nan 8.270 nan 0.000 0.437 180 M N 0.231 119.741 119.600 -0.150 0.000 2.242 180 M HA 0.241 4.721 4.480 0.000 0.000 0.344 180 M C -0.252 176.207 176.300 0.263 0.000 1.140 180 M CA 0.864 56.142 55.300 -0.038 0.000 1.160 180 M CB 1.369 33.754 32.600 -0.358 0.000 1.491 180 M HN 0.119 nan 8.290 nan 0.000 0.459 181 T N 3.652 118.328 114.554 0.203 0.000 2.916 181 T HA 0.646 4.996 4.350 0.000 0.000 0.298 181 T C -1.415 173.268 174.700 -0.028 0.000 1.031 181 T CA -0.687 61.477 62.100 0.106 0.000 0.993 181 T CB 1.526 70.339 68.868 -0.091 0.000 1.045 181 T HN 0.471 nan 8.240 nan 0.000 0.454 182 V N 2.963 122.846 119.914 -0.053 0.000 2.378 182 V HA 0.472 4.592 4.120 0.000 0.000 0.288 182 V C -1.081 174.947 176.094 -0.110 0.000 1.016 182 V CA -0.907 61.372 62.300 -0.034 0.000 0.840 182 V CB 0.994 32.842 31.823 0.043 0.000 0.994 182 V HN 0.844 nan 8.190 nan 0.000 0.431 183 W N 3.466 124.741 121.300 -0.042 0.000 2.512 183 W HA 0.720 5.380 4.660 0.000 0.000 0.335 183 W C 1.028 177.331 176.519 -0.360 0.000 1.088 183 W CA 1.034 58.299 57.345 -0.132 0.000 1.236 183 W CB 1.483 31.025 29.460 0.137 0.000 1.307 183 W HN 0.989 nan 8.180 nan 0.000 0.567 184 G N 1.850 110.191 108.800 -0.764 0.000 2.833 184 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 184 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 184 G C -0.379 174.203 174.900 -0.531 0.000 1.412 184 G CA 0.262 44.795 45.100 -0.946 0.000 0.986 184 G HN 1.043 nan 8.290 nan 0.000 0.556 185 N N -0.521 118.046 118.700 -0.221 0.000 3.243 185 N HA 0.479 5.219 4.740 0.000 0.000 0.280 185 N C -0.776 174.724 175.510 -0.016 0.000 1.545 185 N CA -0.132 52.852 53.050 -0.110 0.000 0.854 185 N CB 0.611 39.055 38.487 -0.073 0.000 1.612 185 N HN 0.917 nan 8.380 nan 0.000 0.577 186 H N -0.142 118.889 119.070 -0.066 0.000 3.216 186 H HA 0.496 5.052 4.556 0.000 0.000 0.263 186 H C -0.528 174.779 175.328 -0.034 0.000 1.601 186 H CA 0.329 56.352 56.048 -0.042 0.000 1.509 186 H CB -0.610 29.131 29.762 -0.034 0.000 1.759 186 H HN 0.683 nan 8.280 nan 0.000 0.533 187 S N 1.099 116.656 115.700 -0.238 0.000 2.752 187 S HA 0.207 4.677 4.470 0.000 0.000 0.284 187 S C 1.139 175.633 174.600 -0.177 0.000 1.189 187 S CA -0.252 57.820 58.200 -0.215 0.000 0.835 187 S CB 0.690 63.826 63.200 -0.106 0.000 1.192 187 S HN 0.437 nan 8.310 nan 0.000 0.506 188 S N 0.404 116.027 115.700 -0.128 0.000 2.474 188 S HA -0.015 4.455 4.470 0.000 0.000 0.235 188 S C 1.487 176.049 174.600 -0.063 0.000 0.997 188 S CA 0.913 59.056 58.200 -0.096 0.000 0.949 188 S CB -1.162 61.993 63.200 -0.075 0.000 0.766 188 S HN 0.975 nan 8.310 nan 0.000 0.517 189 I N -0.396 120.142 120.570 -0.052 0.000 3.904 189 I HA 0.356 4.526 4.170 0.000 0.000 0.333 189 I C 0.366 176.491 176.117 0.013 0.000 1.361 189 I CA -0.900 60.385 61.300 -0.025 0.000 1.116 189 I CB -0.681 37.300 38.000 -0.031 0.000 1.028 189 I HN 0.171 nan 8.210 nan 0.000 0.398 190 M N 0.484 120.089 119.600 0.007 0.000 2.245 190 M HA 0.222 4.702 4.480 0.000 0.000 0.312 190 M C -0.502 175.913 176.300 0.191 0.000 1.070 190 M CA 0.604 55.941 55.300 0.061 0.000 1.162 190 M CB -0.097 32.516 32.600 0.021 0.000 1.448 190 M HN 0.203 nan 8.290 nan 0.000 0.446 191 F N 3.174 123.181 119.950 0.095 0.000 2.434 191 F HA 0.709 5.236 4.527 0.000 0.000 0.355 191 F C -2.854 173.132 175.800 0.309 0.000 1.115 191 F CA -3.314 54.790 58.000 0.174 0.000 1.010 191 F CB 1.202 40.304 39.000 0.171 0.000 1.234 191 F HN 0.426 nan 8.300 nan 0.000 0.439 192 P HA 0.186 nan 4.420 nan 0.000 0.287 192 P C -1.183 175.974 177.300 -0.237 0.000 1.281 192 P CA -0.066 63.007 63.100 -0.045 0.000 0.781 192 P CB 1.317 33.130 31.700 0.189 0.000 0.903 193 D N 3.248 123.521 120.400 -0.212 0.000 2.280 193 D HA 0.165 4.805 4.640 0.000 0.000 0.236 193 D C 0.238 176.528 176.300 -0.017 0.000 1.082 193 D CA -0.407 53.522 54.000 -0.119 0.000 0.834 193 D CB 0.867 41.854 40.800 0.311 0.000 1.100 193 D HN -0.018 nan 8.370 nan 0.000 0.486 194 L N 3.921 124.967 121.223 -0.296 0.000 2.585 194 L HA 0.220 4.560 4.340 0.000 0.000 0.226 194 L C 1.492 178.071 176.870 -0.485 0.000 1.113 194 L CA 0.195 54.688 54.840 -0.579 0.000 0.876 194 L CB -0.650 40.652 42.059 -1.262 0.000 1.072 194 L HN 0.420 nan 8.230 nan 0.000 0.468 195 F N -0.535 119.342 119.950 -0.121 0.000 2.250 195 F HA -0.178 4.349 4.527 0.000 0.000 0.301 195 F C 2.181 177.696 175.800 -0.475 0.000 1.077 195 F CA 1.326 59.162 58.000 -0.274 0.000 1.348 195 F CB -0.403 38.423 39.000 -0.289 0.000 1.040 195 F HN 0.283 nan 8.300 nan 0.000 0.509 196 H N -1.466 117.811 119.070 0.345 0.000 2.755 196 H HA 0.517 5.074 4.556 0.000 0.000 0.273 196 H C 0.914 176.312 175.328 0.117 0.000 1.055 196 H CA 0.303 56.534 56.048 0.304 0.000 1.191 196 H CB -0.288 29.799 29.762 0.542 0.000 1.536 196 H HN 0.099 nan 8.280 nan 0.000 0.529 197 A N 1.431 124.282 122.820 0.051 0.000 2.332 197 A HA 0.343 4.663 4.320 0.000 0.000 0.258 197 A C 0.136 177.656 177.584 -0.106 0.000 1.087 197 A CA -0.211 51.782 52.037 -0.073 0.000 0.802 197 A CB 0.814 19.734 19.000 -0.134 0.000 1.042 197 A HN 0.311 nan 8.150 nan 0.000 0.489 198 E N -0.185 119.933 120.200 -0.137 0.000 2.266 198 E HA 0.514 4.864 4.350 0.000 0.000 0.268 198 E C -1.649 174.879 176.600 -0.120 0.000 0.879 198 E CA -0.794 55.536 56.400 -0.117 0.000 0.762 198 E CB 2.356 31.992 29.700 -0.106 0.000 1.199 198 E HN 0.290 nan 8.360 nan 0.000 0.422 199 V N 3.497 123.346 119.914 -0.109 0.000 2.326 199 V HA 0.188 4.308 4.120 0.000 0.000 0.281 199 V C -0.051 175.993 176.094 -0.082 0.000 1.015 199 V CA -0.500 61.739 62.300 -0.102 0.000 0.823 199 V CB 0.736 32.489 31.823 -0.117 0.000 1.009 199 V HN 0.784 nan 8.190 nan 0.000 0.436 206 R N 1.353 121.821 120.500 -0.054 0.000 2.500 206 R HA 0.620 4.960 4.340 0.000 0.000 0.277 206 R C -2.675 173.586 176.300 -0.064 0.000 1.026 206 R CA -1.573 54.495 56.100 -0.053 0.000 1.058 206 R CB 1.186 31.451 30.300 -0.058 0.000 1.078 206 R HN -0.064 nan 8.270 nan 0.000 0.509 207 P HA 0.045 nan 4.420 nan 0.000 0.271 207 P C -0.519 176.717 177.300 -0.107 0.000 1.216 207 P CA 0.234 63.297 63.100 -0.062 0.000 0.771 207 P CB 1.247 32.927 31.700 -0.033 0.000 0.864 208 A N 4.189 126.920 122.820 -0.147 0.000 1.908 208 A HA -0.165 4.155 4.320 0.000 0.000 0.218 208 A C 1.719 179.167 177.584 -0.227 0.000 1.181 208 A CA 1.622 53.530 52.037 -0.214 0.000 0.627 208 A CB -1.453 17.372 19.000 -0.292 0.000 0.818 208 A HN 0.574 nan 8.150 nan 0.000 0.445 209 L N -0.367 120.730 121.223 -0.210 0.000 2.650 209 L HA -0.031 4.309 4.340 0.000 0.000 0.235 209 L C 1.646 178.449 176.870 -0.111 0.000 1.149 209 L CA 0.358 55.088 54.840 -0.184 0.000 0.887 209 L CB -0.341 41.609 42.059 -0.182 0.000 1.021 209 L HN 0.491 nan 8.230 nan 0.000 0.441 210 E N -0.280 119.858 120.200 -0.104 0.000 2.415 210 E HA 0.049 4.399 4.350 0.000 0.000 0.197 210 E C 1.794 178.333 176.600 -0.102 0.000 1.007 210 E CA 0.325 56.677 56.400 -0.080 0.000 0.890 210 E CB 0.394 30.058 29.700 -0.062 0.000 0.891 210 E HN 0.533 nan 8.360 nan 0.000 0.496 211 L N 0.368 121.507 121.223 -0.141 0.000 2.556 211 L HA 0.170 4.510 4.340 0.000 0.000 0.226 211 L C 0.887 177.620 176.870 -0.228 0.000 1.089 211 L CA -0.035 54.703 54.840 -0.170 0.000 0.864 211 L CB 0.489 42.440 42.059 -0.180 0.000 1.067 211 L HN -0.042 nan 8.230 nan 0.000 0.477 215 M N 0.247 119.907 119.600 0.100 0.000 2.229 215 M HA -0.029 4.451 4.480 0.000 0.000 0.264 215 M C 1.835 178.201 176.300 0.110 0.000 1.063 215 M CA 1.469 56.831 55.300 0.103 0.000 1.114 215 M CB -0.978 31.627 32.600 0.009 0.000 1.387 215 M HN 0.608 nan 8.290 nan 0.000 0.420 216 E N -0.901 119.371 120.200 0.119 0.000 2.051 216 E HA -0.254 4.096 4.350 0.000 0.000 0.192 216 E C 1.861 178.565 176.600 0.174 0.000 0.991 216 E CA 1.384 57.851 56.400 0.111 0.000 0.799 216 E CB -0.186 29.576 29.700 0.104 0.000 0.748 216 E HN 0.569 nan 8.360 nan 0.000 0.449 217 W N 0.328 121.657 121.300 0.049 0.000 2.338 217 W HA -0.287 4.373 4.660 -0.000 0.000 0.304 217 W C 2.058 178.670 176.519 0.155 0.000 1.212 217 W CA 1.855 59.246 57.345 0.076 0.000 1.264 217 W CB -0.477 29.010 29.460 0.044 0.000 1.142 217 W HN 0.219 nan 8.180 nan 0.000 0.512 218 Y N 1.544 121.918 120.300 0.124 0.000 2.145 218 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 218 Y C 2.321 178.172 175.900 -0.082 0.000 1.145 218 Y CA 2.515 60.562 58.100 -0.088 0.000 1.148 218 Y CB -1.166 37.246 38.460 -0.081 0.000 0.981 218 Y HN 0.248 nan 8.280 nan 0.000 0.507 219 E N 0.137 120.271 120.200 -0.110 0.000 2.230 219 E HA -0.116 4.234 4.350 0.000 0.000 0.192 219 E C 1.599 178.162 176.600 -0.062 0.000 0.987 219 E CA 1.138 57.450 56.400 -0.147 0.000 0.841 219 E CB 0.004 29.636 29.700 -0.114 0.000 0.783 219 E HN 0.695 nan 8.360 nan 0.000 0.481 220 K N -1.252 119.113 120.400 -0.058 0.000 2.380 220 K HA 0.154 4.474 4.320 0.000 0.000 0.198 220 K C 1.431 177.971 176.600 -0.099 0.000 1.070 220 K CA 0.150 56.407 56.287 -0.050 0.000 1.040 220 K CB 0.983 33.479 32.500 -0.007 0.000 0.903 220 K HN -0.086 nan 8.250 nan 0.000 0.549 221 V N 0.399 120.182 119.914 -0.218 0.000 2.721 221 V HA 0.026 4.146 4.120 0.000 0.000 0.236 221 V C 1.737 177.570 176.094 -0.436 0.000 1.116 221 V CA 0.563 62.659 62.300 -0.340 0.000 1.148 221 V CB -0.388 31.161 31.823 -0.457 0.000 0.886 221 V HN 0.225 nan 8.190 nan 0.000 0.490 222 F N 0.972 120.367 119.950 -0.925 0.000 2.084 222 F HA -0.106 4.421 4.527 -0.000 0.000 0.296 222 F C 2.114 177.737 175.800 -0.294 0.000 1.111 222 F CA 1.831 59.377 58.000 -0.755 0.000 1.224 222 F CB -0.161 38.257 39.000 -0.971 0.000 0.991 222 F HN 0.014 nan 8.300 nan 0.000 0.471 223 I N 0.824 121.373 120.570 -0.034 0.000 2.127 223 I HA -0.247 3.923 4.170 0.000 0.000 0.241 223 I C -0.582 175.440 176.117 -0.159 0.000 1.075 223 I CA 1.473 62.731 61.300 -0.071 0.000 1.334 223 I CB -1.855 36.179 38.000 0.057 0.000 1.040 223 I HN 0.139 nan 8.210 nan 0.000 0.405 224 P HA -0.106 nan 4.420 nan 0.000 0.217 224 P C 1.606 178.821 177.300 -0.142 0.000 1.150 224 P CA 1.517 64.549 63.100 -0.113 0.000 0.832 224 P CB -0.192 31.457 31.700 -0.085 0.000 0.787 225 T N -0.829 113.612 114.554 -0.189 0.000 2.821 225 T HA -0.060 4.290 4.350 0.000 0.000 0.267 225 T C 1.838 176.413 174.700 -0.208 0.000 1.046 225 T CA 1.006 63.002 62.100 -0.173 0.000 1.139 225 T CB -0.833 67.933 68.868 -0.168 0.000 0.871 225 T HN -0.096 nan 8.240 nan 0.000 0.454 226 V N 1.602 121.318 119.914 -0.331 0.000 2.379 226 V HA -0.072 4.049 4.120 0.000 0.000 0.245 226 V C 2.868 178.856 176.094 -0.177 0.000 1.044 226 V CA 1.501 63.617 62.300 -0.306 0.000 1.036 226 V CB -1.077 30.450 31.823 -0.493 0.000 0.664 226 V HN 0.501 nan 8.190 nan 0.000 0.453 227 A N -0.967 121.757 122.820 -0.160 0.000 1.972 227 A HA -0.240 4.080 4.320 0.000 0.000 0.219 227 A C 2.206 179.734 177.584 -0.093 0.000 1.169 227 A CA 1.685 53.656 52.037 -0.111 0.000 0.635 227 A CB -0.392 18.553 19.000 -0.091 0.000 0.810 227 A HN 0.502 nan 8.150 nan 0.000 0.446 228 Q N -0.709 119.037 119.800 -0.088 0.000 2.424 228 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 228 Q C 1.974 177.945 176.000 -0.049 0.000 0.933 228 Q CA 0.445 56.209 55.803 -0.064 0.000 0.929 228 Q CB -0.046 28.657 28.738 -0.057 0.000 1.037 228 Q HN 0.512 nan 8.270 nan 0.000 0.511 229 R N 0.176 120.643 120.500 -0.055 0.000 2.119 229 R HA -0.146 4.195 4.340 0.000 0.000 0.246 229 R C 2.031 178.325 176.300 -0.010 0.000 1.146 229 R CA 2.182 58.262 56.100 -0.034 0.000 0.962 229 R CB -1.120 29.155 30.300 -0.041 0.000 0.863 229 R HN 0.358 nan 8.270 nan 0.000 0.442 230 G N -0.946 107.853 108.800 -0.002 0.000 2.408 230 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 230 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 230 G C 1.519 176.424 174.900 0.009 0.000 1.150 230 G CA 0.784 45.895 45.100 0.019 0.000 0.776 230 G HN 0.503 nan 8.290 nan 0.000 0.542 231 A N 1.093 123.909 122.820 -0.006 0.000 1.929 231 A HA 0.373 4.693 4.320 0.000 0.000 0.216 231 A C 2.790 180.372 177.584 -0.003 0.000 1.176 231 A CA 1.947 53.980 52.037 -0.006 0.000 0.628 231 A CB -0.677 18.313 19.000 -0.017 0.000 0.816 231 A HN 0.704 nan 8.150 nan 0.000 0.444 232 A N 0.157 122.973 122.820 -0.007 0.000 1.902 232 A HA -0.080 4.240 4.320 0.000 0.000 0.217 232 A C 1.956 179.542 177.584 0.004 0.000 1.181 232 A CA 1.704 53.739 52.037 -0.003 0.000 0.623 232 A CB -0.486 18.511 19.000 -0.007 0.000 0.818 232 A HN 0.392 nan 8.150 nan 0.000 0.443 233 I N -0.013 120.562 120.570 0.008 0.000 2.179 233 I HA -0.210 3.960 4.170 0.000 0.000 0.242 233 I C 2.448 178.574 176.117 0.014 0.000 1.088 233 I CA 1.027 62.335 61.300 0.013 0.000 1.357 233 I CB -1.329 36.683 38.000 0.019 0.000 1.051 233 I HN 0.293 nan 8.210 nan 0.000 0.409 234 I N 0.428 121.006 120.570 0.014 0.000 2.163 234 I HA -0.332 3.838 4.170 0.000 0.000 0.243 234 I C 2.687 178.810 176.117 0.010 0.000 1.085 234 I CA 1.275 62.583 61.300 0.013 0.000 1.347 234 I CB -0.353 37.654 38.000 0.013 0.000 1.044 234 I HN 0.341 nan 8.210 nan 0.000 0.408 235 Q N 0.422 120.226 119.800 0.007 0.000 2.135 235 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 235 Q C 2.417 178.421 176.000 0.007 0.000 0.981 235 Q CA 1.828 57.634 55.803 0.005 0.000 0.856 235 Q CB -0.312 28.428 28.738 0.003 0.000 0.902 235 Q HN 0.609 nan 8.270 nan 0.000 0.425 236 A N 1.178 124.003 122.820 0.008 0.000 1.898 236 A HA -0.094 4.226 4.320 0.000 0.000 0.214 236 A C 1.961 179.551 177.584 0.010 0.000 1.183 236 A CA 0.959 53.001 52.037 0.009 0.000 0.622 236 A CB -0.108 18.898 19.000 0.010 0.000 0.824 236 A HN 0.165 nan 8.150 nan 0.000 0.444 237 R N -1.953 118.554 120.500 0.012 0.000 2.265 237 R HA 0.227 4.567 4.340 0.000 0.000 0.194 237 R C 1.251 177.558 176.300 0.012 0.000 0.931 237 R CA 0.549 56.657 56.100 0.013 0.000 1.032 237 R CB 0.163 30.473 30.300 0.017 0.000 0.980 237 R HN 0.651 nan 8.270 nan 0.000 0.497 238 G N 0.768 109.574 108.800 0.011 0.000 2.155 238 G HA2 -0.302 3.658 3.960 0.000 0.000 0.257 238 G HA3 -0.302 3.658 3.960 0.000 0.000 0.257 238 G C -0.005 174.902 174.900 0.012 0.000 0.983 238 G CA 0.377 45.483 45.100 0.010 0.000 0.676 238 G HN 0.604 nan 8.290 nan 0.000 0.528 239 A N -1.108 121.722 122.820 0.016 0.000 2.609 239 A HA 0.955 5.276 4.320 0.000 0.000 0.291 239 A C 0.231 177.830 177.584 0.025 0.000 1.096 239 A CA 0.647 52.696 52.037 0.020 0.000 0.684 239 A CB 0.692 19.704 19.000 0.021 0.000 1.282 239 A HN 1.847 nan 8.150 nan 0.000 0.412 240 S N 0.124 115.842 115.700 0.030 0.000 2.655 240 S HA 0.499 4.969 4.470 0.000 0.000 0.265 240 S C 0.469 175.092 174.600 0.039 0.000 1.240 240 S CA 0.246 58.467 58.200 0.035 0.000 0.986 240 S CB 0.833 64.057 63.200 0.041 0.000 0.985 240 S HN 1.826 nan 8.310 nan 0.000 0.562 241 S N 0.084 115.808 115.700 0.041 0.000 4.087 241 S HA 0.509 4.979 4.470 0.000 0.000 0.213 241 S C 0.904 175.529 174.600 0.041 0.000 1.415 241 S CA -0.419 57.805 58.200 0.040 0.000 0.893 241 S CB -0.205 63.018 63.200 0.038 0.000 1.529 241 S HN 0.952 nan 8.310 nan 0.000 0.457 242 A N 3.350 126.199 122.820 0.049 0.000 1.872 242 A HA 0.324 4.644 4.320 0.000 0.000 0.214 242 A C 2.381 179.998 177.584 0.055 0.000 1.187 242 A CA 1.069 53.140 52.037 0.057 0.000 0.614 242 A CB -1.323 17.722 19.000 0.076 0.000 0.826 242 A HN 1.043 nan 8.150 nan 0.000 0.442 243 A N 0.510 123.364 122.820 0.056 0.000 1.940 243 A HA -0.127 4.193 4.320 0.000 0.000 0.219 243 A C 2.490 180.096 177.584 0.037 0.000 1.176 243 A CA 2.496 54.562 52.037 0.049 0.000 0.631 243 A CB -0.947 18.078 19.000 0.043 0.000 0.814 243 A HN 0.945 nan 8.150 nan 0.000 0.446 244 S N -0.219 115.501 115.700 0.033 0.000 2.406 244 S HA 0.185 4.655 4.470 0.000 0.000 0.228 244 S C 2.022 176.635 174.600 0.022 0.000 1.020 244 S CA 1.048 59.265 58.200 0.028 0.000 0.965 244 S CB -0.464 62.754 63.200 0.029 0.000 0.798 244 S HN 0.816 nan 8.310 nan 0.000 0.488 245 A N 1.980 124.810 122.820 0.018 0.000 1.929 245 A HA 0.482 4.803 4.320 0.000 0.000 0.216 245 A C 2.485 180.070 177.584 0.001 0.000 1.176 245 A CA 1.276 53.311 52.037 -0.003 0.000 0.628 245 A CB -1.332 17.661 19.000 -0.011 0.000 0.816 245 A HN 0.750 nan 8.150 nan 0.000 0.444 246 A N 0.617 123.448 122.820 0.019 0.000 1.902 246 A HA -0.240 4.080 4.320 0.000 0.000 0.217 246 A C 1.942 179.534 177.584 0.014 0.000 1.181 246 A CA 2.146 54.195 52.037 0.020 0.000 0.623 246 A CB -0.815 18.206 19.000 0.036 0.000 0.818 246 A HN 0.641 nan 8.150 nan 0.000 0.443 247 N N 0.210 118.922 118.700 0.019 0.000 2.104 247 N HA -0.110 4.630 4.740 0.000 0.000 0.190 247 N C 1.704 177.228 175.510 0.023 0.000 1.024 247 N CA 2.045 55.107 53.050 0.020 0.000 0.853 247 N CB -0.350 38.151 38.487 0.025 0.000 1.008 247 N HN 0.358 nan 8.380 nan 0.000 0.424 248 A N 0.098 122.932 122.820 0.023 0.000 1.933 248 A HA 0.077 4.398 4.320 0.000 0.000 0.218 248 A C 2.334 179.939 177.584 0.035 0.000 1.175 248 A CA 1.747 53.802 52.037 0.030 0.000 0.628 248 A CB -1.178 17.832 19.000 0.016 0.000 0.814 248 A HN 0.471 nan 8.150 nan 0.000 0.444 249 A N 0.038 122.863 122.820 0.008 0.000 1.877 249 A HA -0.093 4.227 4.320 0.000 0.000 0.216 249 A C 2.117 179.723 177.584 0.037 0.000 1.186 249 A CA 1.535 53.571 52.037 -0.002 0.000 0.620 249 A CB -0.602 18.383 19.000 -0.025 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 I N -0.376 120.206 120.570 0.020 0.000 2.226 250 I HA -0.274 3.896 4.170 0.000 0.000 0.245 250 I C 2.515 178.654 176.117 0.037 0.000 1.100 250 I CA 1.681 62.986 61.300 0.008 0.000 1.374 250 I CB -0.375 37.618 38.000 -0.011 0.000 1.057 250 I HN 0.448 nan 8.210 nan 0.000 0.413 251 E N -0.488 119.742 120.200 0.051 0.000 2.106 251 E HA -0.284 4.066 4.350 0.000 0.000 0.192 251 E C 1.992 178.649 176.600 0.094 0.000 0.984 251 E CA 1.286 57.718 56.400 0.054 0.000 0.806 251 E CB -0.265 29.460 29.700 0.041 0.000 0.750 251 E HN 0.606 nan 8.360 nan 0.000 0.458 252 H N 0.552 119.629 119.070 0.011 0.000 2.353 252 H HA -0.104 4.452 4.556 0.000 0.000 0.300 252 H C 1.996 177.412 175.328 0.146 0.000 1.090 252 H CA 1.435 57.502 56.048 0.030 0.000 1.327 252 H CB 0.206 29.973 29.762 0.008 0.000 1.383 252 H HN 0.034 nan 8.280 nan 0.000 0.508 253 I N 0.770 121.558 120.570 0.363 0.000 2.202 253 I HA -0.195 3.975 4.170 0.000 0.000 0.242 253 I C 2.662 178.868 176.117 0.148 0.000 1.091 253 I CA 1.234 62.711 61.300 0.294 0.000 1.368 253 I CB -1.107 36.946 38.000 0.088 0.000 1.058 253 I HN 0.385 nan 8.210 nan 0.000 0.410 254 R N 1.074 121.613 120.500 0.065 0.000 2.083 254 R HA -0.208 4.132 4.340 0.000 0.000 0.237 254 R C 1.764 178.106 176.300 0.070 0.000 1.137 254 R CA 2.075 58.189 56.100 0.024 0.000 0.951 254 R CB -0.082 30.222 30.300 0.007 0.000 0.851 254 R HN 0.299 nan 8.270 nan 0.000 0.434 255 D N -0.706 119.745 120.400 0.085 0.000 2.224 255 D HA -0.175 4.465 4.640 0.000 0.000 0.205 255 D C 1.425 177.822 176.300 0.161 0.000 0.965 255 D CA 0.653 54.701 54.000 0.079 0.000 0.852 255 D CB -0.372 40.438 40.800 0.017 0.000 0.947 255 D HN 0.367 nan 8.370 nan 0.000 0.494 256 W N 2.117 123.399 121.300 -0.030 0.000 2.379 256 W HA 0.046 4.706 4.660 -0.000 0.000 0.307 256 W C 2.214 178.778 176.519 0.075 0.000 1.200 256 W CA 1.673 59.029 57.345 0.018 0.000 1.297 256 W CB -0.732 28.739 29.460 0.018 0.000 1.140 256 W HN -0.046 nan 8.180 nan 0.000 0.507 257 A N -0.090 122.848 122.820 0.196 0.000 1.898 257 A HA -0.007 4.314 4.320 0.000 0.000 0.214 257 A C 2.152 179.780 177.584 0.073 0.000 1.183 257 A CA 1.562 53.637 52.037 0.063 0.000 0.622 257 A CB -0.796 18.225 19.000 0.035 0.000 0.824 257 A HN 0.272 nan 8.150 nan 0.000 0.444 258 L N -1.380 119.884 121.223 0.069 0.000 2.513 258 L HA 0.351 4.691 4.340 0.000 0.000 0.222 258 L C 1.081 177.989 176.870 0.062 0.000 1.096 258 L CA 0.387 55.256 54.840 0.049 0.000 0.857 258 L CB -0.549 41.526 42.059 0.025 0.000 1.026 258 L HN 0.581 nan 8.230 nan 0.000 0.469 259 G N 0.767 109.622 108.800 0.091 0.000 2.650 259 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 259 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 259 G C -0.196 174.746 174.900 0.070 0.000 1.205 259 G CA -0.451 44.703 45.100 0.089 0.000 0.781 259 G HN 0.117 nan 8.290 nan 0.000 0.648 260 T N 0.155 114.752 114.554 0.071 0.000 2.874 260 T HA 0.773 5.123 4.350 0.000 0.000 0.281 260 T C -2.044 172.686 174.700 0.050 0.000 0.994 260 T CA -1.087 61.048 62.100 0.058 0.000 1.015 260 T CB 1.644 70.555 68.868 0.071 0.000 1.028 260 T HN 0.577 nan 8.240 nan 0.000 0.523 261 P HA 0.347 nan 4.420 nan 0.000 0.272 261 P C -0.227 177.092 177.300 0.031 0.000 1.223 261 P CA -0.428 62.688 63.100 0.027 0.000 0.784 261 P CB 0.281 31.988 31.700 0.011 0.000 0.923 262 E N 0.866 121.081 120.200 0.025 0.000 2.442 262 E HA 0.296 4.646 4.350 0.000 0.000 0.262 262 E C 1.425 178.037 176.600 0.020 0.000 1.004 262 E CA 1.593 58.011 56.400 0.029 0.000 0.928 262 E CB -0.471 29.241 29.700 0.021 0.000 0.937 262 E HN 0.725 nan 8.360 nan 0.000 0.446 263 G N 3.022 111.842 108.800 0.034 0.000 2.168 263 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 263 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 263 G C 0.160 175.035 174.900 -0.040 0.000 0.977 263 G CA 0.461 45.569 45.100 0.012 0.000 0.659 263 G HN 0.611 nan 8.290 nan 0.000 0.533 264 D N -1.121 119.273 120.400 -0.010 0.000 2.566 264 D HA 0.757 5.397 4.640 0.000 0.000 0.254 264 D C -0.266 176.105 176.300 0.117 0.000 1.090 264 D CA -0.183 53.760 54.000 -0.095 0.000 1.034 264 D CB 1.358 42.112 40.800 -0.077 0.000 1.434 264 D HN 0.467 nan 8.370 nan 0.000 0.509 265 W N 0.507 121.820 121.300 0.022 0.000 3.042 265 W HA 0.661 5.321 4.660 0.000 0.000 0.342 265 W C -1.507 174.995 176.519 -0.029 0.000 1.240 265 W CA -1.028 56.311 57.345 -0.009 0.000 1.166 265 W CB -0.172 29.281 29.460 -0.011 0.000 1.469 265 W HN 0.274 nan 8.180 nan 0.000 0.579 266 V N -1.287 118.767 119.914 0.233 0.000 3.155 266 V HA 0.845 4.965 4.120 0.000 0.000 0.313 266 V C -0.571 175.431 176.094 -0.153 0.000 1.162 266 V CA -1.268 60.976 62.300 -0.093 0.000 1.048 266 V CB 1.285 32.952 31.823 -0.260 0.000 1.092 266 V HN 0.666 nan 8.190 nan 0.000 0.447 267 S N 2.171 117.645 115.700 -0.377 0.000 2.462 267 S HA 0.815 5.285 4.470 0.000 0.000 0.294 267 S C -0.451 174.002 174.600 -0.246 0.000 1.144 267 S CA -0.511 57.566 58.200 -0.206 0.000 1.088 267 S CB 0.674 63.843 63.200 -0.053 0.000 1.009 267 S HN 0.713 nan 8.310 nan 0.000 0.484 268 M N 2.430 121.884 119.600 -0.243 0.000 2.378 268 M HA 0.509 4.989 4.480 0.000 0.000 0.289 268 M C -0.846 175.350 176.300 -0.173 0.000 1.136 268 M CA -0.657 54.478 55.300 -0.276 0.000 0.917 268 M CB 2.255 34.507 32.600 -0.581 0.000 1.669 268 M HN 0.640 nan 8.290 nan 0.000 0.461 269 A N 2.962 125.726 122.820 -0.094 0.000 2.252 269 A HA 0.758 5.078 4.320 0.000 0.000 0.309 269 A C -0.403 177.168 177.584 -0.020 0.000 1.285 269 A CA -0.550 51.454 52.037 -0.055 0.000 0.900 269 A CB 0.191 19.163 19.000 -0.047 0.000 1.157 269 A HN 0.779 nan 8.150 nan 0.000 0.536 270 V N -0.138 119.822 119.914 0.076 0.000 3.130 270 V HA 0.770 4.890 4.120 0.000 0.000 0.310 270 V C -3.181 173.056 176.094 0.238 0.000 1.158 270 V CA -2.941 59.417 62.300 0.097 0.000 1.029 270 V CB 1.783 33.606 31.823 -0.000 0.000 1.057 270 V HN 0.542 nan 8.190 nan 0.000 0.436 271 P HA 0.190 nan 4.420 nan 0.000 0.266 271 P C -0.092 177.333 177.300 0.208 0.000 1.215 271 P CA 0.525 63.715 63.100 0.150 0.000 0.763 271 P CB 0.593 32.220 31.700 -0.122 0.000 0.806 272 S N 3.096 118.968 115.700 0.287 0.000 2.549 272 S HA 0.034 4.504 4.470 0.000 0.000 0.283 272 S C 0.616 175.291 174.600 0.125 0.000 1.320 272 S CA -0.052 58.333 58.200 0.309 0.000 1.058 272 S CB -0.076 63.309 63.200 0.308 0.000 0.882 272 S HN 0.363 nan 8.310 nan 0.000 0.498 273 Q N 2.943 122.766 119.800 0.038 0.000 2.175 273 Q HA 0.273 4.613 4.340 0.000 0.000 0.225 273 Q C 1.046 177.032 176.000 -0.023 0.000 0.837 273 Q CA 0.218 56.015 55.803 -0.009 0.000 1.032 273 Q CB 0.660 29.369 28.738 -0.050 0.000 1.137 273 Q HN 1.146 nan 8.270 nan 0.000 0.483 274 G N 1.095 109.902 108.800 0.012 0.000 2.141 274 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 274 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 274 G C -0.029 174.863 174.900 -0.013 0.000 0.982 274 G CA -0.050 45.056 45.100 0.010 0.000 0.662 274 G HN 0.351 nan 8.290 nan 0.000 0.527 278 G N 0.530 109.380 108.800 0.082 0.000 2.176 278 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 278 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 278 G C 0.045 174.954 174.900 0.015 0.000 0.979 278 G CA 0.123 45.242 45.100 0.030 0.000 0.641 278 G HN 0.163 nan 8.290 nan 0.000 0.530 279 I N 1.811 122.404 120.570 0.039 0.000 2.588 279 I HA 0.226 4.396 4.170 0.000 0.000 0.283 279 I C -1.539 174.567 176.117 -0.019 0.000 1.119 279 I CA -2.448 58.803 61.300 -0.081 0.000 1.419 279 I CB 0.126 37.989 38.000 -0.228 0.000 1.394 279 I HN -0.113 nan 8.210 nan 0.000 0.562 280 P HA 0.029 nan 4.420 nan 0.000 0.265 280 P C -0.120 177.208 177.300 0.047 0.000 1.187 280 P CA 0.008 63.113 63.100 0.008 0.000 0.766 280 P CB 0.459 32.163 31.700 0.006 0.000 0.820 281 E N 0.975 121.205 120.200 0.050 0.000 2.392 281 E HA 0.228 4.578 4.350 0.000 0.000 0.264 281 E C 1.274 177.934 176.600 0.100 0.000 1.024 281 E CA 0.962 57.405 56.400 0.071 0.000 0.903 281 E CB 0.064 29.794 29.700 0.051 0.000 0.963 281 E HN 0.749 nan 8.360 nan 0.000 0.432 282 G N 2.919 111.803 108.800 0.140 0.000 2.420 282 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 282 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 282 G C 0.530 175.588 174.900 0.263 0.000 1.117 282 G CA 0.136 45.365 45.100 0.214 0.000 0.657 282 G HN 0.668 nan 8.290 nan 0.000 0.512 283 I N 0.477 121.161 120.570 0.190 0.000 2.836 283 I HA 0.599 4.769 4.170 0.000 0.000 0.285 283 I C 0.572 176.841 176.117 0.253 0.000 1.174 283 I CA -0.947 60.470 61.300 0.195 0.000 1.405 283 I CB 1.061 39.152 38.000 0.151 0.000 1.385 283 I HN -0.020 nan 8.210 nan 0.000 0.594 284 V N 6.290 126.346 119.914 0.236 0.000 2.408 284 V HA 0.234 4.354 4.120 0.000 0.000 0.267 284 V C -0.517 175.690 176.094 0.188 0.000 1.047 284 V CA -0.002 62.431 62.300 0.221 0.000 0.937 284 V CB -0.036 31.897 31.823 0.184 0.000 0.999 284 V HN 0.650 nan 8.190 nan 0.000 0.472 285 Y N 3.347 123.644 120.300 -0.004 0.000 2.457 285 Y HA 0.487 5.038 4.550 0.000 0.000 0.343 285 Y C 0.170 175.858 175.900 -0.353 0.000 0.994 285 Y CA -0.497 57.487 58.100 -0.193 0.000 1.031 285 Y CB 2.228 40.505 38.460 -0.306 0.000 1.246 285 Y HN 0.516 nan 8.280 nan 0.000 0.449 286 S N 5.237 120.589 115.700 -0.580 0.000 2.499 286 S HA 0.582 5.052 4.470 0.000 0.000 0.275 286 S C -1.203 173.140 174.600 -0.428 0.000 1.257 286 S CA -0.018 57.954 58.200 -0.380 0.000 1.050 286 S CB -0.330 62.684 63.200 -0.309 0.000 0.937 286 S HN 0.453 nan 8.310 nan 0.000 0.490 287 F N 4.500 124.370 119.950 -0.133 0.000 2.611 287 F HA 0.570 5.097 4.527 0.000 0.000 0.324 287 F C -2.125 173.355 175.800 -0.535 0.000 1.061 287 F CA -2.203 55.609 58.000 -0.313 0.000 0.954 287 F CB 1.540 40.501 39.000 -0.066 0.000 1.301 287 F HN 0.352 nan 8.300 nan 0.000 0.482 288 P HA 0.270 nan 4.420 nan 0.000 0.276 288 P C -1.051 175.994 177.300 -0.426 0.000 1.235 288 P CA 0.042 62.742 63.100 -0.666 0.000 0.772 288 P CB 1.393 32.316 31.700 -1.296 0.000 0.871 289 V N 3.104 122.861 119.914 -0.262 0.000 2.971 289 V HA 0.498 4.618 4.120 0.000 0.000 0.309 289 V C 0.224 176.310 176.094 -0.013 0.000 1.130 289 V CA -0.459 61.761 62.300 -0.134 0.000 0.964 289 V CB 2.627 34.342 31.823 -0.180 0.000 1.029 289 V HN 0.707 nan 8.190 nan 0.000 0.427 290 T N 1.103 115.681 114.554 0.040 0.000 2.940 290 T HA 0.947 5.297 4.350 0.000 0.000 0.288 290 T C -0.387 174.372 174.700 0.100 0.000 1.033 290 T CA -0.390 61.764 62.100 0.091 0.000 1.033 290 T CB 2.091 71.024 68.868 0.108 0.000 1.079 290 T HN 1.270 nan 8.240 nan 0.000 0.496 291 A N 1.202 124.088 122.820 0.109 0.000 2.515 291 A HA 0.865 5.185 4.320 0.000 0.000 0.296 291 A C -0.810 176.852 177.584 0.130 0.000 1.094 291 A CA -1.009 51.122 52.037 0.157 0.000 0.718 291 A CB 1.758 20.890 19.000 0.220 0.000 1.307 291 A HN 0.969 nan 8.150 nan 0.000 0.408 292 K N 1.499 121.981 120.400 0.137 0.000 2.651 292 K HA 0.335 4.655 4.320 0.000 0.000 0.259 292 K C -1.398 175.260 176.600 0.096 0.000 1.017 292 K CA -0.366 55.979 56.287 0.097 0.000 0.897 292 K CB 0.776 33.315 32.500 0.065 0.000 1.262 292 K HN 0.734 nan 8.250 nan 0.000 0.460 293 D N 3.335 123.787 120.400 0.088 0.000 2.699 293 D HA -0.184 4.456 4.640 0.000 0.000 0.239 293 D C 0.607 176.945 176.300 0.063 0.000 1.136 293 D CA 1.973 56.009 54.000 0.061 0.000 0.668 293 D CB -1.002 39.819 40.800 0.034 0.000 1.060 293 D HN 1.133 nan 8.370 nan 0.000 0.429 294 G N -1.592 107.273 108.800 0.110 0.000 2.195 294 G HA2 -0.030 3.931 3.960 0.000 0.000 0.246 294 G HA3 -0.030 3.931 3.960 0.000 0.000 0.246 294 G C 0.292 175.342 174.900 0.251 0.000 0.984 294 G CA 0.489 45.614 45.100 0.043 0.000 0.633 294 G HN 1.279 nan 8.290 nan 0.000 0.525 295 A N -0.453 122.525 122.820 0.263 0.000 2.374 295 A HA 0.944 5.264 4.320 0.000 0.000 0.317 295 A C -0.557 177.141 177.584 0.190 0.000 1.094 295 A CA -0.275 51.877 52.037 0.192 0.000 0.765 295 A CB 1.200 20.211 19.000 0.018 0.000 1.268 295 A HN 1.664 nan 8.150 nan 0.000 0.438 296 Y N -0.544 119.800 120.300 0.073 0.000 2.633 296 Y HA 0.900 5.450 4.550 0.000 0.000 0.339 296 Y C -0.319 175.544 175.900 -0.062 0.000 1.045 296 Y CA -1.350 56.726 58.100 -0.039 0.000 1.098 296 Y CB 1.368 39.706 38.460 -0.205 0.000 1.296 296 Y HN 0.655 nan 8.280 nan 0.000 0.494 297 R N 0.879 121.446 120.500 0.112 0.000 2.651 297 R HA 0.594 4.934 4.340 0.000 0.000 0.278 297 R C -1.664 174.659 176.300 0.037 0.000 1.010 297 R CA -1.220 54.890 56.100 0.016 0.000 0.896 297 R CB 2.815 33.094 30.300 -0.035 0.000 1.211 297 R HN 0.636 nan 8.270 nan 0.000 0.456 298 V N 2.966 122.857 119.914 -0.038 0.000 2.655 298 V HA 0.022 4.142 4.120 0.000 0.000 0.300 298 V C 0.330 176.346 176.094 -0.130 0.000 1.044 298 V CA -0.149 62.072 62.300 -0.133 0.000 1.095 298 V CB 1.283 32.907 31.823 -0.332 0.000 0.952 298 V HN 0.439 nan 8.190 nan 0.000 0.485 299 V N 6.155 125.967 119.914 -0.170 0.000 2.415 299 V HA 0.153 4.273 4.120 0.000 0.000 0.267 299 V C 0.497 176.549 176.094 -0.070 0.000 1.042 299 V CA -0.052 62.132 62.300 -0.193 0.000 1.000 299 V CB -0.094 31.423 31.823 -0.510 0.000 1.015 299 V HN 0.909 nan 8.190 nan 0.000 0.478 300 E N 2.992 123.144 120.200 -0.080 0.000 2.227 300 E HA 0.646 4.996 4.350 0.000 0.000 0.268 300 E C 1.001 177.567 176.600 -0.056 0.000 0.990 300 E CA -0.042 56.283 56.400 -0.125 0.000 0.856 300 E CB 1.675 31.224 29.700 -0.252 0.000 1.159 300 E HN 0.803 nan 8.360 nan 0.000 0.401 301 G N 0.982 109.736 108.800 -0.076 0.000 2.179 301 G HA2 -0.226 3.735 3.960 0.000 0.000 0.220 301 G HA3 -0.226 3.735 3.960 0.000 0.000 0.220 301 G C 0.079 175.046 174.900 0.110 0.000 0.990 301 G CA -0.378 44.725 45.100 0.004 0.000 0.646 301 G HN 0.305 nan 8.290 nan 0.000 0.517 302 L N 0.887 122.251 121.223 0.235 0.000 2.417 302 L HA 0.419 4.759 4.340 0.000 0.000 0.268 302 L C 0.961 177.988 176.870 0.261 0.000 1.158 302 L CA -0.404 54.530 54.840 0.156 0.000 0.819 302 L CB 0.894 42.898 42.059 -0.092 0.000 1.112 302 L HN 0.249 nan 8.230 nan 0.000 0.458 303 E N 3.125 123.483 120.200 0.264 0.000 2.223 303 E HA 0.180 4.530 4.350 0.000 0.000 0.282 303 E C -0.987 175.767 176.600 0.257 0.000 1.046 303 E CA -0.750 55.797 56.400 0.244 0.000 0.857 303 E CB 0.781 30.606 29.700 0.209 0.000 1.055 303 E HN 0.269 nan 8.360 nan 0.000 0.409 304 I N 5.355 126.020 120.570 0.159 0.000 2.312 304 I HA 0.085 4.256 4.170 0.000 0.000 0.290 304 I C 0.436 176.538 176.117 -0.025 0.000 1.008 304 I CA -0.853 60.487 61.300 0.066 0.000 1.226 304 I CB 0.023 38.025 38.000 0.003 0.000 1.371 304 I HN 0.531 nan 8.210 nan 0.000 0.468 305 N N 5.173 123.798 118.700 -0.125 0.000 2.364 305 N HA 0.078 4.818 4.740 0.000 0.000 0.264 305 N C 0.591 176.031 175.510 -0.117 0.000 1.263 305 N CA -0.283 52.679 53.050 -0.146 0.000 0.959 305 N CB 0.671 39.007 38.487 -0.253 0.000 1.204 305 N HN 0.462 nan 8.380 nan 0.000 0.550 306 E N -1.463 118.695 120.200 -0.071 0.000 2.150 306 E HA -0.112 4.238 4.350 0.000 0.000 0.193 306 E C 1.212 177.762 176.600 -0.084 0.000 0.985 306 E CA 0.558 56.919 56.400 -0.065 0.000 0.814 306 E CB -0.239 29.446 29.700 -0.025 0.000 0.752 306 E HN 0.557 nan 8.360 nan 0.000 0.466 307 F N 1.339 121.197 119.950 -0.153 0.000 2.075 307 F HA -0.227 4.300 4.527 0.000 0.000 0.297 307 F C 2.114 177.759 175.800 -0.258 0.000 1.113 307 F CA 1.621 59.547 58.000 -0.123 0.000 1.218 307 F CB -0.471 38.560 39.000 0.052 0.000 0.984 307 F HN -0.025 nan 8.300 nan 0.000 0.472 308 A N 0.465 123.189 122.820 -0.160 0.000 1.851 308 A HA -0.260 4.060 4.320 0.000 0.000 0.216 308 A C 2.220 179.504 177.584 -0.501 0.000 1.195 308 A CA 2.094 53.925 52.037 -0.343 0.000 0.622 308 A CB -0.956 18.058 19.000 0.023 0.000 0.831 308 A HN 0.405 nan 8.150 nan 0.000 0.444 309 R N 0.114 120.423 120.500 -0.318 0.000 2.103 309 R HA -0.139 4.201 4.340 0.000 0.000 0.242 309 R C 2.153 178.278 176.300 -0.292 0.000 1.142 309 R CA 2.130 58.067 56.100 -0.272 0.000 0.960 309 R CB -0.475 29.722 30.300 -0.170 0.000 0.858 309 R HN 0.483 nan 8.270 nan 0.000 0.439 310 K N 0.296 120.500 120.400 -0.326 0.000 2.020 310 K HA -0.167 4.153 4.320 0.000 0.000 0.212 310 K C 2.174 178.561 176.600 -0.356 0.000 1.050 310 K CA 2.087 58.189 56.287 -0.309 0.000 0.929 310 K CB -0.144 32.144 32.500 -0.353 0.000 0.714 310 K HN 0.224 nan 8.250 nan 0.000 0.443 311 R N -0.140 120.018 120.500 -0.570 0.000 2.075 311 R HA -0.017 4.323 4.340 0.000 0.000 0.232 311 R C 2.514 178.615 176.300 -0.331 0.000 1.126 311 R CA 1.531 57.294 56.100 -0.562 0.000 0.963 311 R CB -0.215 29.471 30.300 -1.022 0.000 0.858 311 R HN 0.205 nan 8.270 nan 0.000 0.435 312 M N 0.308 119.702 119.600 -0.343 0.000 2.108 312 M HA -0.190 4.290 4.480 0.000 0.000 0.261 312 M C 1.910 178.207 176.300 -0.004 0.000 1.066 312 M CA 1.689 56.928 55.300 -0.102 0.000 1.107 312 M CB -0.112 32.330 32.600 -0.263 0.000 1.356 312 M HN 0.157 nan 8.290 nan 0.000 0.406 313 E N 0.373 120.512 120.200 -0.101 0.000 2.072 313 E HA -0.148 4.202 4.350 0.000 0.000 0.191 313 E C 1.971 178.550 176.600 -0.035 0.000 0.985 313 E CA 1.136 57.495 56.400 -0.068 0.000 0.801 313 E CB -0.153 29.487 29.700 -0.100 0.000 0.750 313 E HN 0.515 nan 8.360 nan 0.000 0.452 314 I N 0.782 121.312 120.570 -0.066 0.000 2.151 314 I HA -0.303 3.867 4.170 0.000 0.000 0.243 314 I C 2.760 178.877 176.117 -0.001 0.000 1.080 314 I CA 1.337 62.608 61.300 -0.049 0.000 1.339 314 I CB -0.338 37.612 38.000 -0.085 0.000 1.039 314 I HN 0.148 nan 8.210 nan 0.000 0.409 315 T N -0.057 114.516 114.554 0.031 0.000 2.867 315 T HA -0.080 4.270 4.350 0.000 0.000 0.268 315 T C 1.870 176.675 174.700 0.175 0.000 1.057 315 T CA 1.318 63.464 62.100 0.077 0.000 1.136 315 T CB -0.078 68.822 68.868 0.053 0.000 0.874 315 T HN 0.440 nan 8.240 nan 0.000 0.466 316 A N 0.750 123.712 122.820 0.236 0.000 1.902 316 A HA -0.091 4.229 4.320 0.000 0.000 0.217 316 A C 2.240 179.875 177.584 0.085 0.000 1.181 316 A CA 2.065 54.215 52.037 0.188 0.000 0.623 316 A CB -0.879 18.130 19.000 0.014 0.000 0.818 316 A HN 0.542 nan 8.150 nan 0.000 0.443 317 Q N 0.201 120.027 119.800 0.043 0.000 2.084 317 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 317 Q C 1.957 177.970 176.000 0.022 0.000 0.978 317 Q CA 2.318 58.132 55.803 0.018 0.000 0.844 317 Q CB -0.428 28.308 28.738 -0.003 0.000 0.898 317 Q HN 0.756 nan 8.270 nan 0.000 0.426 318 E N -0.527 119.688 120.200 0.024 0.000 2.085 318 E HA -0.199 4.151 4.350 0.000 0.000 0.194 318 E C 1.904 178.520 176.600 0.025 0.000 0.994 318 E CA 1.313 57.723 56.400 0.016 0.000 0.801 318 E CB -0.184 29.520 29.700 0.007 0.000 0.743 318 E HN 0.481 nan 8.360 nan 0.000 0.453 319 L N 0.470 121.724 121.223 0.052 0.000 2.141 319 L HA -0.171 4.169 4.340 0.000 0.000 0.209 319 L C 2.518 179.416 176.870 0.047 0.000 1.094 319 L CA 0.221 55.096 54.840 0.058 0.000 0.763 319 L CB -0.260 41.867 42.059 0.114 0.000 0.908 319 L HN 0.272 nan 8.230 nan 0.000 0.437 320 L N -0.214 121.036 121.223 0.045 0.000 2.056 320 L HA -0.207 4.133 4.340 0.000 0.000 0.207 320 L C 2.295 179.175 176.870 0.016 0.000 1.078 320 L CA 1.754 56.612 54.840 0.029 0.000 0.749 320 L CB -1.219 40.853 42.059 0.021 0.000 0.901 320 L HN 0.303 nan 8.230 nan 0.000 0.433 321 D N -0.178 120.230 120.400 0.012 0.000 2.092 321 D HA -0.225 4.416 4.640 0.000 0.000 0.193 321 D C 2.029 178.330 176.300 0.003 0.000 0.994 321 D CA 1.212 55.215 54.000 0.005 0.000 0.828 321 D CB -0.061 40.740 40.800 0.001 0.000 0.963 321 D HN 0.414 nan 8.370 nan 0.000 0.450 322 E N 0.037 120.239 120.200 0.004 0.000 2.160 322 E HA -0.160 4.190 4.350 0.000 0.000 0.195 322 E C 2.085 178.682 176.600 -0.005 0.000 0.991 322 E CA 0.444 56.843 56.400 -0.001 0.000 0.810 322 E CB -0.132 29.567 29.700 -0.002 0.000 0.742 322 E HN 0.256 nan 8.360 nan 0.000 0.466 323 M N 1.053 120.653 119.600 -0.001 0.000 2.159 323 M HA -0.204 4.276 4.480 0.000 0.000 0.263 323 M C 2.383 178.677 176.300 -0.010 0.000 1.063 323 M CA 1.584 56.878 55.300 -0.009 0.000 1.110 323 M CB -0.154 32.447 32.600 0.001 0.000 1.374 323 M HN 0.052 nan 8.290 nan 0.000 0.411 324 E N 0.375 120.573 120.200 -0.003 0.000 2.038 324 E HA -0.306 4.044 4.350 0.000 0.000 0.195 324 E C 1.598 178.195 176.600 -0.006 0.000 1.000 324 E CA 1.997 58.394 56.400 -0.004 0.000 0.803 324 E CB -0.683 29.016 29.700 -0.002 0.000 0.750 324 E HN 0.717 nan 8.360 nan 0.000 0.448 325 Q N 0.844 120.641 119.800 -0.005 0.000 2.061 325 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 325 Q C 2.638 178.634 176.000 -0.006 0.000 0.984 325 Q CA 2.338 58.138 55.803 -0.004 0.000 0.846 325 Q CB -0.558 28.179 28.738 -0.002 0.000 0.902 325 Q HN 0.476 nan 8.270 nan 0.000 0.421 326 V N -1.149 118.759 119.914 -0.011 0.000 2.626 326 V HA -0.183 3.937 4.120 0.000 0.000 0.252 326 V C 2.015 178.099 176.094 -0.017 0.000 1.067 326 V CA 1.745 64.036 62.300 -0.013 0.000 1.081 326 V CB -0.407 31.404 31.823 -0.020 0.000 0.686 326 V HN 0.158 nan 8.190 nan 0.000 0.468 327 K N 0.751 121.140 120.400 -0.018 0.000 2.001 327 K HA 0.048 4.368 4.320 0.000 0.000 0.208 327 K C 2.425 179.018 176.600 -0.011 0.000 1.048 327 K CA 1.614 57.890 56.287 -0.018 0.000 0.932 327 K CB -0.675 31.816 32.500 -0.016 0.000 0.715 327 K HN 0.570 nan 8.250 nan 0.000 0.437 328 A N 1.029 123.845 122.820 -0.008 0.000 1.948 328 A HA -0.166 4.154 4.320 0.000 0.000 0.220 328 A C 1.750 179.332 177.584 -0.003 0.000 1.177 328 A CA 1.438 53.472 52.037 -0.005 0.000 0.636 328 A CB -0.731 18.267 19.000 -0.003 0.000 0.815 328 A HN 0.301 nan 8.150 nan 0.000 0.449 329 L N -0.527 120.694 121.223 -0.003 0.000 2.660 329 L HA 0.186 4.526 4.340 0.000 0.000 0.238 329 L C 1.516 178.385 176.870 -0.001 0.000 1.161 329 L CA 0.221 55.061 54.840 0.000 0.000 0.937 329 L CB -0.981 41.081 42.059 0.004 0.000 1.122 329 L HN 0.524 nan 8.230 nan 0.000 0.435 330 G N 0.768 109.566 108.800 -0.005 0.000 2.361 330 G HA2 -0.300 3.660 3.960 0.000 0.000 0.294 330 G HA3 -0.300 3.660 3.960 0.000 0.000 0.294 330 G C 0.820 175.716 174.900 -0.007 0.000 1.004 330 G CA 0.493 45.589 45.100 -0.006 0.000 0.870 330 G HN 0.460 nan 8.290 nan 0.000 0.510 331 L N -0.968 120.249 121.223 -0.011 0.000 2.375 331 L HA 0.381 4.721 4.340 0.000 0.000 0.215 331 L C 1.744 178.596 176.870 -0.031 0.000 1.108 331 L CA 1.098 55.931 54.840 -0.011 0.000 0.830 331 L CB -0.166 41.890 42.059 -0.005 0.000 0.959 331 L HN 0.681 nan 8.230 nan 0.000 0.457 332 I N 0.000 120.545 120.570 -0.042 0.000 2.984 332 I HA 0.000 4.170 4.170 0.000 0.000 0.288 332 I CA 0.000 61.262 61.300 -0.063 0.000 1.566 332 I CB 0.000 37.938 38.000 -0.104 0.000 1.214 332 I HN 0.000 nan 8.210 nan 0.000 0.494