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 2gzm_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLNRAIGVID SGVGGLTVAK ELIRQLPKER IIYLGDTARC PYGPRSREEV DATA SEQUENCE RQFTWEMTEH LLDLNIKMLV IACNTATAVV LEEMQKQLPI PVVGVIHPGS DATA SEQUENCE RTALKVTNTY HVGIIGTIGT VKSGAYEEAL KSINNRVMVE SLACPPFVEL DATA SEQUENCE VESGNFESEM AYEVVRETLQ PLKNTDIDTL ILGCTHYPIL GPVIKQVMGD DATA SEQUENCE KVQLISSGDE TAREVSTILY HSKMLNEGEE QSDHLFLTTG KIGLFKEIAS DATA SEQUENCE KWFGQPIENV KHIHLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.003 0.000 0.988 2 K CA 0.000 56.287 56.287 0.000 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 L N 1.899 123.125 121.223 0.004 0.000 2.456 3 L HA 0.040 4.381 4.340 0.001 0.000 0.224 3 L C 1.759 178.637 176.870 0.013 0.000 1.148 3 L CA 1.314 56.158 54.840 0.008 0.000 0.825 3 L CB -0.651 41.413 42.059 0.008 0.000 0.937 3 L HN 0.417 nan 8.230 nan 0.000 0.450 4 N N 0.319 119.025 118.700 0.011 0.000 2.461 4 N HA -0.028 4.712 4.740 0.001 0.000 0.188 4 N C 0.551 176.069 175.510 0.013 0.000 1.134 4 N CA -0.030 53.027 53.050 0.012 0.000 0.878 4 N CB 0.233 38.725 38.487 0.008 0.000 0.972 4 N HN 0.140 nan 8.380 nan 0.000 0.456 5 R N 0.265 120.772 120.500 0.012 0.000 2.694 5 R HA 0.357 4.698 4.340 0.001 0.000 0.268 5 R C 0.198 176.511 176.300 0.020 0.000 1.061 5 R CA 0.005 56.113 56.100 0.013 0.000 1.133 5 R CB 0.490 30.797 30.300 0.011 0.000 1.020 5 R HN 0.128 nan 8.270 nan 0.000 0.475 6 A N 2.717 125.550 122.820 0.022 0.000 2.313 6 A HA 0.313 4.633 4.320 0.001 0.000 0.261 6 A C -0.014 177.587 177.584 0.029 0.000 1.090 6 A CA -0.398 51.657 52.037 0.031 0.000 0.807 6 A CB 0.232 19.251 19.000 0.031 0.000 1.055 6 A HN 0.648 nan 8.150 nan 0.000 0.492 7 I N 1.216 121.806 120.570 0.033 0.000 2.331 7 I HA 0.366 4.537 4.170 0.001 0.000 0.292 7 I C 1.015 177.144 176.117 0.020 0.000 0.998 7 I CA -0.119 61.196 61.300 0.025 0.000 1.267 7 I CB 1.426 39.442 38.000 0.026 0.000 1.386 7 I HN 0.690 nan 8.210 nan 0.000 0.476 8 G N 5.763 114.571 108.800 0.013 0.000 2.353 8 G HA2 0.515 4.476 3.960 0.001 0.000 0.284 8 G HA3 0.515 4.476 3.960 0.001 0.000 0.284 8 G C -0.678 174.218 174.900 -0.007 0.000 1.172 8 G CA -0.223 44.881 45.100 0.007 0.000 0.854 8 G HN 0.379 nan 8.290 nan 0.000 0.485 9 V N 4.365 124.268 119.914 -0.019 0.000 2.443 9 V HA 0.433 4.554 4.120 0.001 0.000 0.293 9 V C 0.249 176.216 176.094 -0.212 0.000 1.021 9 V CA -0.678 61.596 62.300 -0.043 0.000 0.848 9 V CB 0.976 32.857 31.823 0.097 0.000 0.998 9 V HN 0.790 nan 8.190 nan 0.000 0.424 10 I N 0.959 121.416 120.570 -0.188 0.000 2.562 10 I HA 0.994 5.165 4.170 0.001 0.000 0.301 10 I C -0.782 175.199 176.117 -0.227 0.000 1.003 10 I CA -0.271 60.887 61.300 -0.237 0.000 1.127 10 I CB 2.144 40.079 38.000 -0.108 0.000 1.304 10 I HN 0.607 nan 8.210 nan 0.000 0.446 11 D N 1.792 122.040 120.400 -0.253 0.000 2.639 11 D HA 0.261 4.901 4.640 0.001 0.000 0.271 11 D C 0.432 176.610 176.300 -0.203 0.000 1.254 11 D CA -0.025 53.879 54.000 -0.160 0.000 0.810 11 D CB 2.113 42.878 40.800 -0.059 0.000 1.351 11 D HN 0.627 nan 8.370 nan 0.000 0.427 12 S N -0.186 115.316 115.700 -0.330 0.000 2.489 12 S HA 0.403 4.874 4.470 0.001 0.000 0.228 12 S C 1.088 175.566 174.600 -0.204 0.000 0.995 12 S CA 1.162 58.953 58.200 -0.681 0.000 0.934 12 S CB 0.054 62.674 63.200 -0.967 0.000 0.771 12 S HN 0.679 nan 8.310 nan 0.000 0.522 13 G N -0.024 108.789 108.800 0.022 0.000 2.947 13 G HA2 0.300 4.261 3.960 0.001 0.000 0.115 13 G HA3 0.300 4.261 3.960 0.001 0.000 0.115 13 G C 0.174 175.275 174.900 0.335 0.000 1.214 13 G CA 0.157 45.364 45.100 0.179 0.000 1.324 13 G HN 0.415 nan 8.290 nan 0.000 0.645 14 V N 1.666 121.667 119.914 0.145 0.000 3.307 14 V HA 0.309 4.429 4.120 0.001 0.000 0.253 14 V C 2.541 178.638 176.094 0.005 0.000 1.149 14 V CA 2.312 64.517 62.300 -0.158 0.000 1.112 14 V CB -0.077 31.343 31.823 -0.670 0.000 0.777 14 V HN 0.940 nan 8.190 nan 0.000 0.464 15 G N 0.464 109.313 108.800 0.081 0.000 2.469 15 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 15 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 15 G C 1.533 176.494 174.900 0.103 0.000 1.136 15 G CA 0.836 45.904 45.100 -0.053 0.000 0.759 15 G HN 0.677 nan 8.290 nan 0.000 0.562 16 G N 0.650 109.598 108.800 0.247 0.000 2.527 16 G HA2 -0.109 3.852 3.960 0.001 0.000 0.219 16 G HA3 -0.109 3.852 3.960 0.001 0.000 0.219 16 G C 1.614 176.679 174.900 0.275 0.000 1.117 16 G CA 0.386 45.682 45.100 0.326 0.000 0.759 16 G HN 0.461 nan 8.290 nan 0.000 0.556 17 L N 1.284 122.559 121.223 0.086 0.000 2.353 17 L HA -0.094 4.247 4.340 0.001 0.000 0.220 17 L C 3.156 179.978 176.870 -0.081 0.000 1.133 17 L CA 1.485 56.259 54.840 -0.111 0.000 0.798 17 L CB -0.669 41.296 42.059 -0.156 0.000 0.922 17 L HN 0.413 nan 8.230 nan 0.000 0.445 18 T N -4.301 110.215 114.554 -0.064 0.000 2.995 18 T HA -0.054 4.296 4.350 0.001 0.000 0.269 18 T C 1.675 176.319 174.700 -0.094 0.000 1.091 18 T CA 0.779 62.786 62.100 -0.155 0.000 1.128 18 T CB -0.233 68.510 68.868 -0.209 0.000 0.891 18 T HN 0.124 nan 8.240 nan 0.000 0.492 19 V N 1.499 121.405 119.914 -0.014 0.000 2.500 19 V HA 0.204 4.325 4.120 0.001 0.000 0.243 19 V C 3.200 179.303 176.094 0.015 0.000 1.039 19 V CA 1.015 63.323 62.300 0.014 0.000 1.053 19 V CB -1.176 30.686 31.823 0.065 0.000 0.695 19 V HN 0.597 nan 8.190 nan 0.000 0.463 20 A N -0.105 122.746 122.820 0.053 0.000 1.908 20 A HA -0.204 4.117 4.320 0.001 0.000 0.218 20 A C 2.277 179.825 177.584 -0.061 0.000 1.181 20 A CA 1.660 53.718 52.037 0.034 0.000 0.627 20 A CB -0.405 18.639 19.000 0.073 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.445 21 K N -0.321 120.003 120.400 -0.127 0.000 2.097 21 K HA -0.096 4.224 4.320 0.001 0.000 0.206 21 K C 1.806 178.327 176.600 -0.133 0.000 1.049 21 K CA 1.130 57.301 56.287 -0.194 0.000 0.933 21 K CB -0.227 32.042 32.500 -0.384 0.000 0.717 21 K HN 0.489 nan 8.250 nan 0.000 0.442 22 E N 0.865 121.003 120.200 -0.104 0.000 2.107 22 E HA -0.063 4.287 4.350 0.001 0.000 0.191 22 E C 2.215 178.788 176.600 -0.045 0.000 0.982 22 E CA 0.490 56.848 56.400 -0.069 0.000 0.809 22 E CB -0.108 29.557 29.700 -0.058 0.000 0.756 22 E HN 0.254 nan 8.360 nan 0.000 0.459 23 L N 0.400 121.599 121.223 -0.040 0.000 2.046 23 L HA -0.144 4.196 4.340 0.001 0.000 0.208 23 L C 2.462 179.309 176.870 -0.038 0.000 1.077 23 L CA 0.855 55.678 54.840 -0.029 0.000 0.747 23 L CB -0.278 41.767 42.059 -0.024 0.000 0.896 23 L HN 0.092 nan 8.230 nan 0.000 0.432 24 I N -0.774 119.752 120.570 -0.075 0.000 2.315 24 I HA -0.265 3.905 4.170 0.001 0.000 0.248 24 I C 2.787 178.903 176.117 -0.002 0.000 1.117 24 I CA 1.021 62.281 61.300 -0.067 0.000 1.404 24 I CB -0.237 37.691 38.000 -0.120 0.000 1.071 24 I HN 0.224 nan 8.210 nan 0.000 0.419 25 R N 0.721 121.211 120.500 -0.016 0.000 2.075 25 R HA -0.116 4.224 4.340 0.001 0.000 0.226 25 R C 2.112 178.415 176.300 0.005 0.000 1.114 25 R CA 1.249 57.348 56.100 -0.001 0.000 0.972 25 R CB 0.038 30.326 30.300 -0.019 0.000 0.869 25 R HN 0.397 nan 8.270 nan 0.000 0.437 26 Q N -0.472 119.327 119.800 -0.002 0.000 2.354 26 Q HA 0.100 4.441 4.340 0.001 0.000 0.203 26 Q C 0.219 176.227 176.000 0.014 0.000 0.933 26 Q CA 0.540 56.345 55.803 0.003 0.000 0.901 26 Q CB 0.664 29.400 28.738 -0.003 0.000 1.007 26 Q HN 0.264 nan 8.270 nan 0.000 0.495 27 L N 1.929 123.164 121.223 0.020 0.000 2.594 27 L HA 0.236 4.576 4.340 0.001 0.000 0.245 27 L C -1.848 175.054 176.870 0.053 0.000 1.460 27 L CA -1.118 53.743 54.840 0.035 0.000 0.865 27 L CB 1.304 43.384 42.059 0.035 0.000 1.131 27 L HN -0.060 nan 8.230 nan 0.000 0.506 28 P HA -0.157 nan 4.420 nan 0.000 0.229 28 P C 0.666 178.023 177.300 0.094 0.000 1.150 28 P CA 1.115 64.266 63.100 0.085 0.000 0.765 28 P CB 0.244 31.984 31.700 0.068 0.000 0.783 29 K N -0.854 119.591 120.400 0.074 0.000 2.374 29 K HA 0.122 4.443 4.320 0.001 0.000 0.196 29 K C 0.568 177.212 176.600 0.073 0.000 1.023 29 K CA 0.012 56.338 56.287 0.064 0.000 1.103 29 K CB 0.425 32.954 32.500 0.048 0.000 0.848 29 K HN 0.172 nan 8.250 nan 0.000 0.528 30 E N 1.625 121.883 120.200 0.095 0.000 2.242 30 E HA 0.214 4.565 4.350 0.001 0.000 0.275 30 E C -0.216 176.482 176.600 0.164 0.000 1.002 30 E CA -0.316 56.142 56.400 0.096 0.000 0.841 30 E CB 1.291 31.036 29.700 0.074 0.000 1.109 30 E HN 0.069 nan 8.360 nan 0.000 0.394 31 R N 1.652 122.227 120.500 0.125 0.000 2.368 31 R HA 0.506 4.846 4.340 0.001 0.000 0.302 31 R C -0.033 176.367 176.300 0.168 0.000 1.002 31 R CA -0.779 55.415 56.100 0.157 0.000 0.929 31 R CB 0.977 31.309 30.300 0.053 0.000 1.073 31 R HN 0.326 nan 8.270 nan 0.000 0.464 32 I N 3.756 124.498 120.570 0.288 0.000 2.569 32 I HA 0.431 4.601 4.170 0.001 0.000 0.296 32 I C 0.010 176.128 176.117 0.002 0.000 1.028 32 I CA -0.977 60.371 61.300 0.080 0.000 1.082 32 I CB 1.853 39.789 38.000 -0.106 0.000 1.264 32 I HN 0.573 nan 8.210 nan 0.000 0.429 33 I N 5.855 126.412 120.570 -0.021 0.000 2.448 33 I HA 0.245 4.415 4.170 0.001 0.000 0.281 33 I C -1.114 175.005 176.117 0.004 0.000 1.027 33 I CA -0.695 60.584 61.300 -0.034 0.000 1.111 33 I CB 1.710 39.721 38.000 0.020 0.000 1.236 33 I HN 0.452 nan 8.210 nan 0.000 0.452 34 Y N 7.714 127.897 120.300 -0.195 0.000 2.323 34 Y HA 0.639 5.189 4.550 0.001 0.000 0.331 34 Y C -1.229 174.687 175.900 0.026 0.000 1.092 34 Y CA -0.728 57.340 58.100 -0.053 0.000 1.150 34 Y CB 1.406 39.872 38.460 0.010 0.000 1.200 34 Y HN 0.460 nan 8.280 nan 0.000 0.472 35 L N 6.311 127.318 121.223 -0.359 0.000 2.404 35 L HA 0.723 5.064 4.340 0.001 0.000 0.272 35 L C -0.794 175.860 176.870 -0.360 0.000 0.980 35 L CA -0.419 54.298 54.840 -0.205 0.000 0.836 35 L CB 1.330 43.385 42.059 -0.006 0.000 1.238 35 L HN 0.753 nan 8.230 nan 0.000 0.408 36 G N 2.310 111.035 108.800 -0.125 0.000 2.478 36 G HA2 0.338 4.299 3.960 0.001 0.000 0.317 36 G HA3 0.338 4.299 3.960 0.001 0.000 0.317 36 G C -0.722 174.192 174.900 0.022 0.000 1.259 36 G CA -0.415 44.700 45.100 0.025 0.000 0.933 36 G HN 0.589 nan 8.290 nan 0.000 0.478 37 D N 2.234 122.654 120.400 0.033 0.000 2.934 37 D HA 0.104 4.745 4.640 0.001 0.000 0.237 37 D C 1.858 178.194 176.300 0.060 0.000 1.158 37 D CA -0.163 53.885 54.000 0.080 0.000 0.971 37 D CB -0.009 40.931 40.800 0.233 0.000 1.123 37 D HN 0.235 nan 8.370 nan 0.000 0.467 38 T N -0.553 114.037 114.554 0.060 0.000 2.822 38 T HA -0.203 4.147 4.350 0.001 0.000 0.270 38 T C 1.880 176.620 174.700 0.066 0.000 1.064 38 T CA 1.293 63.448 62.100 0.092 0.000 1.131 38 T CB -0.012 68.944 68.868 0.146 0.000 0.858 38 T HN 0.406 nan 8.240 nan 0.000 0.483 39 A N 1.470 124.306 122.820 0.028 0.000 2.015 39 A HA -0.016 4.305 4.320 0.001 0.000 0.219 39 A C 2.244 179.853 177.584 0.042 0.000 1.163 39 A CA 0.933 52.980 52.037 0.017 0.000 0.646 39 A CB -0.217 18.767 19.000 -0.027 0.000 0.806 39 A HN 0.442 nan 8.150 nan 0.000 0.448 40 R N -1.829 118.720 120.500 0.083 0.000 2.472 40 R HA 0.164 4.504 4.340 0.001 0.000 0.279 40 R C 0.119 176.612 176.300 0.323 0.000 0.953 40 R CA -0.208 55.984 56.100 0.155 0.000 1.088 40 R CB -0.097 30.206 30.300 0.005 0.000 1.197 40 R HN 0.459 nan 8.270 nan 0.000 0.536 41 C N 3.403 122.838 119.300 0.225 0.000 2.662 41 C HA 0.280 4.741 4.460 0.001 0.000 0.420 41 C C -1.649 173.453 174.990 0.186 0.000 1.314 41 C CA -1.469 57.663 59.018 0.190 0.000 1.963 41 C CB 0.164 27.965 27.740 0.103 0.000 2.686 41 C HN 0.303 nan 8.230 nan 0.000 0.609 42 P HA 0.220 nan 4.420 nan 0.000 0.282 42 P C -0.566 176.953 177.300 0.366 0.000 1.249 42 P CA -0.144 63.078 63.100 0.203 0.000 0.806 42 P CB 0.684 32.459 31.700 0.125 0.000 0.984 43 Y N 0.727 121.095 120.300 0.113 0.000 2.503 43 Y HA 0.092 4.642 4.550 0.001 0.000 0.278 43 Y C 2.618 178.553 175.900 0.059 0.000 1.111 43 Y CA 0.743 58.908 58.100 0.109 0.000 1.270 43 Y CB -1.351 37.174 38.460 0.109 0.000 1.063 43 Y HN 0.494 nan 8.280 nan 0.000 0.548 44 G N 1.935 110.856 108.800 0.203 0.000 2.574 44 G HA2 -0.270 3.690 3.960 0.001 0.000 0.220 44 G HA3 -0.270 3.690 3.960 0.001 0.000 0.220 44 G C -0.534 174.413 174.900 0.079 0.000 1.173 44 G CA 1.269 46.434 45.100 0.108 0.000 0.772 44 G HN 0.326 nan 8.290 nan 0.000 0.585 45 P HA 0.164 nan 4.420 nan 0.000 0.261 45 P C 0.541 177.865 177.300 0.040 0.000 1.268 45 P CA -0.201 62.931 63.100 0.052 0.000 0.833 45 P CB 0.368 32.099 31.700 0.052 0.000 1.231 46 R N 0.887 121.414 120.500 0.045 0.000 2.707 46 R HA 0.280 4.620 4.340 0.001 0.000 0.270 46 R C 1.037 177.307 176.300 -0.050 0.000 1.083 46 R CA -0.087 56.008 56.100 -0.008 0.000 1.182 46 R CB 0.223 30.492 30.300 -0.051 0.000 1.084 46 R HN 0.135 nan 8.270 nan 0.000 0.528 47 S N 0.465 116.115 115.700 -0.083 0.000 2.593 47 S HA 0.077 4.547 4.470 0.001 0.000 0.269 47 S C 1.028 175.554 174.600 -0.124 0.000 1.334 47 S CA -0.556 57.593 58.200 -0.085 0.000 1.015 47 S CB 1.217 64.366 63.200 -0.085 0.000 0.912 47 S HN 0.569 nan 8.310 nan 0.000 0.541 48 R N 0.948 121.395 120.500 -0.089 0.000 2.091 48 R HA -0.124 4.217 4.340 0.001 0.000 0.238 48 R C 2.050 178.273 176.300 -0.128 0.000 1.136 48 R CA 2.031 58.078 56.100 -0.089 0.000 0.959 48 R CB -0.474 29.796 30.300 -0.049 0.000 0.856 48 R HN 0.761 nan 8.270 nan 0.000 0.437 49 E N 0.534 120.656 120.200 -0.129 0.000 2.106 49 E HA -0.156 4.195 4.350 0.001 0.000 0.192 49 E C 1.696 178.134 176.600 -0.269 0.000 0.984 49 E CA 1.015 57.330 56.400 -0.142 0.000 0.806 49 E CB -0.091 29.547 29.700 -0.102 0.000 0.750 49 E HN 0.381 nan 8.360 nan 0.000 0.458 50 E N 0.293 120.257 120.200 -0.393 0.000 2.047 50 E HA -0.139 4.212 4.350 0.001 0.000 0.191 50 E C 2.071 178.031 176.600 -1.067 0.000 0.987 50 E CA 1.203 57.103 56.400 -0.832 0.000 0.799 50 E CB 0.033 29.279 29.700 -0.757 0.000 0.752 50 E HN 0.072 nan 8.360 nan 0.000 0.449 51 V N 1.270 120.794 119.914 -0.650 0.000 2.332 51 V HA -0.291 3.829 4.120 0.001 0.000 0.248 51 V C 2.462 178.381 176.094 -0.291 0.000 1.055 51 V CA 2.098 64.082 62.300 -0.526 0.000 1.038 51 V CB -0.548 31.125 31.823 -0.250 0.000 0.651 51 V HN 0.240 nan 8.190 nan 0.000 0.450 52 R N -0.160 120.229 120.500 -0.184 0.000 2.073 52 R HA -0.234 4.107 4.340 0.001 0.000 0.234 52 R C 2.453 178.805 176.300 0.087 0.000 1.134 52 R CA 2.137 58.229 56.100 -0.013 0.000 0.952 52 R CB -0.344 29.981 30.300 0.042 0.000 0.850 52 R HN 0.644 nan 8.270 nan 0.000 0.433 53 Q N -0.474 119.303 119.800 -0.037 0.000 2.020 53 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 53 Q C 1.823 177.968 176.000 0.241 0.000 0.982 53 Q CA 1.687 57.540 55.803 0.084 0.000 0.838 53 Q CB -0.109 28.623 28.738 -0.009 0.000 0.899 53 Q HN 0.317 nan 8.270 nan 0.000 0.423 54 F N 0.736 120.670 119.950 -0.027 0.000 2.134 54 F HA -0.132 4.396 4.527 0.002 0.000 0.299 54 F C 2.537 178.361 175.800 0.040 0.000 1.097 54 F CA 1.469 59.460 58.000 -0.016 0.000 1.264 54 F CB -1.361 37.545 39.000 -0.156 0.000 1.001 54 F HN 0.112 nan 8.300 nan 0.000 0.479 55 T N -1.289 113.390 114.554 0.208 0.000 2.777 55 T HA -0.229 4.121 4.350 0.001 0.000 0.266 55 T C 1.812 176.511 174.700 -0.002 0.000 1.040 55 T CA 1.334 63.501 62.100 0.111 0.000 1.141 55 T CB -0.642 68.237 68.868 0.018 0.000 0.868 55 T HN 0.311 nan 8.240 nan 0.000 0.444 56 W N 1.747 123.062 121.300 0.025 0.000 2.363 56 W HA -0.048 4.613 4.660 0.001 0.000 0.296 56 W C 2.416 178.912 176.519 -0.037 0.000 1.212 56 W CA 0.706 58.049 57.345 -0.004 0.000 1.260 56 W CB -0.087 29.369 29.460 -0.006 0.000 1.131 56 W HN 0.369 nan 8.180 nan 0.000 0.530 57 E N -0.408 119.899 120.200 0.177 0.000 2.077 57 E HA -0.269 4.082 4.350 0.001 0.000 0.193 57 E C 2.116 178.534 176.600 -0.303 0.000 0.989 57 E CA 1.549 57.919 56.400 -0.050 0.000 0.800 57 E CB -0.441 29.188 29.700 -0.119 0.000 0.746 57 E HN 0.343 nan 8.360 nan 0.000 0.452 58 M N 0.139 119.554 119.600 -0.309 0.000 2.132 58 M HA -0.138 4.343 4.480 0.001 0.000 0.263 58 M C 2.347 178.636 176.300 -0.017 0.000 1.065 58 M CA 1.311 56.481 55.300 -0.217 0.000 1.122 58 M CB -0.245 32.344 32.600 -0.018 0.000 1.365 58 M HN 0.085 nan 8.290 nan 0.000 0.411 59 T N 0.193 114.736 114.554 -0.018 0.000 2.746 59 T HA -0.115 4.235 4.350 0.001 0.000 0.267 59 T C 1.655 176.411 174.700 0.093 0.000 1.039 59 T CA 1.101 63.199 62.100 -0.005 0.000 1.142 59 T CB -0.226 68.544 68.868 -0.163 0.000 0.866 59 T HN 0.355 nan 8.240 nan 0.000 0.444 60 E N 0.718 121.013 120.200 0.159 0.000 2.085 60 E HA -0.189 4.162 4.350 0.001 0.000 0.194 60 E C 2.058 178.714 176.600 0.094 0.000 0.994 60 E CA 0.995 57.482 56.400 0.145 0.000 0.801 60 E CB -0.479 29.302 29.700 0.136 0.000 0.743 60 E HN 0.577 nan 8.360 nan 0.000 0.453 61 H N 0.878 119.954 119.070 0.010 0.000 2.353 61 H HA -0.020 4.537 4.556 0.001 0.000 0.300 61 H C 2.180 177.518 175.328 0.017 0.000 1.090 61 H CA 1.062 57.115 56.048 0.009 0.000 1.327 61 H CB 0.048 29.829 29.762 0.031 0.000 1.383 61 H HN 0.108 nan 8.280 nan 0.000 0.508 62 L N 0.301 121.628 121.223 0.174 0.000 2.240 62 L HA -0.110 4.230 4.340 0.001 0.000 0.211 62 L C 2.746 179.641 176.870 0.043 0.000 1.106 62 L CA 0.289 55.196 54.840 0.112 0.000 0.793 62 L CB -0.284 41.827 42.059 0.087 0.000 0.927 62 L HN 0.219 nan 8.230 nan 0.000 0.446 63 L N -0.321 120.926 121.223 0.039 0.000 2.131 63 L HA -0.215 4.126 4.340 0.001 0.000 0.210 63 L C 1.968 178.837 176.870 -0.001 0.000 1.092 63 L CA 0.973 55.829 54.840 0.027 0.000 0.759 63 L CB -0.541 41.550 42.059 0.053 0.000 0.903 63 L HN 0.273 nan 8.230 nan 0.000 0.435 64 D N 0.140 120.520 120.400 -0.035 0.000 2.310 64 D HA -0.074 4.566 4.640 0.001 0.000 0.212 64 D C 1.948 178.212 176.300 -0.060 0.000 0.965 64 D CA 0.987 54.947 54.000 -0.068 0.000 0.879 64 D CB 0.125 40.840 40.800 -0.143 0.000 0.921 64 D HN 0.359 nan 8.370 nan 0.000 0.510 65 L N 0.034 121.233 121.223 -0.039 0.000 2.611 65 L HA 0.127 4.467 4.340 0.001 0.000 0.229 65 L C 0.432 177.301 176.870 -0.002 0.000 1.137 65 L CA -0.157 54.674 54.840 -0.016 0.000 0.901 65 L CB -0.528 41.538 42.059 0.011 0.000 1.098 65 L HN 0.025 nan 8.230 nan 0.000 0.456 66 N N 2.105 120.804 118.700 -0.002 0.000 2.708 66 N HA -0.172 4.568 4.740 0.001 0.000 0.255 66 N C -0.009 175.506 175.510 0.009 0.000 1.046 66 N CA -0.164 52.888 53.050 0.003 0.000 0.715 66 N CB -0.507 37.980 38.487 -0.000 0.000 0.895 66 N HN 0.479 nan 8.380 nan 0.000 0.545 67 I N -1.412 119.166 120.570 0.013 0.000 2.662 67 I HA 0.160 4.330 4.170 0.001 0.000 0.291 67 I C 1.464 177.588 176.117 0.012 0.000 1.046 67 I CA -0.534 60.775 61.300 0.015 0.000 1.361 67 I CB 1.185 39.195 38.000 0.017 0.000 1.429 67 I HN 0.170 nan 8.210 nan 0.000 0.558 68 K N 4.197 124.604 120.400 0.012 0.000 2.379 68 K HA 0.330 4.651 4.320 0.001 0.000 0.194 68 K C 0.229 176.834 176.600 0.009 0.000 1.031 68 K CA 0.167 56.460 56.287 0.010 0.000 1.037 68 K CB 0.533 33.040 32.500 0.012 0.000 0.824 68 K HN 0.831 nan 8.250 nan 0.000 0.516 69 M N 0.865 120.470 119.600 0.008 0.000 2.534 69 M HA 0.337 4.817 4.480 0.001 0.000 0.280 69 M C -2.334 173.964 176.300 -0.003 0.000 1.217 69 M CA -1.145 54.157 55.300 0.003 0.000 0.893 69 M CB 2.208 34.813 32.600 0.009 0.000 1.730 69 M HN 0.084 nan 8.290 nan 0.000 0.483 70 L N 3.979 125.192 121.223 -0.016 0.000 2.356 70 L HA 0.767 5.108 4.340 0.001 0.000 0.277 70 L C -1.815 175.035 176.870 -0.033 0.000 0.996 70 L CA -0.418 54.404 54.840 -0.030 0.000 0.822 70 L CB 2.057 44.084 42.059 -0.055 0.000 1.256 70 L HN 0.536 nan 8.230 nan 0.000 0.413 71 V N 6.722 126.620 119.914 -0.027 0.000 2.357 71 V HA 0.414 4.535 4.120 0.001 0.000 0.284 71 V C 0.164 176.237 176.094 -0.034 0.000 1.018 71 V CA -0.412 61.876 62.300 -0.020 0.000 0.841 71 V CB 1.473 33.298 31.823 0.003 0.000 0.991 71 V HN 0.593 nan 8.190 nan 0.000 0.437 72 I N 4.465 125.011 120.570 -0.040 0.000 2.269 72 I HA 0.255 4.426 4.170 0.001 0.000 0.293 72 I C 1.513 177.620 176.117 -0.016 0.000 1.106 72 I CA -0.117 61.156 61.300 -0.045 0.000 1.248 72 I CB 1.186 39.152 38.000 -0.057 0.000 1.444 72 I HN 0.744 nan 8.210 nan 0.000 0.497 73 A N 4.748 127.564 122.820 -0.008 0.000 2.067 73 A HA -0.126 4.194 4.320 0.001 0.000 0.219 73 A C 1.282 178.883 177.584 0.028 0.000 1.158 73 A CA 0.387 52.442 52.037 0.029 0.000 0.661 73 A CB -0.216 18.833 19.000 0.082 0.000 0.801 73 A HN 0.719 nan 8.150 nan 0.000 0.452 74 C N 1.294 120.601 119.300 0.012 0.000 2.482 74 C HA 0.246 4.707 4.460 0.001 0.000 0.378 74 C C 1.543 176.549 174.990 0.027 0.000 1.284 74 C CA -0.626 58.404 59.018 0.020 0.000 1.826 74 C CB -1.243 26.499 27.740 0.002 0.000 2.473 74 C HN 0.595 nan 8.230 nan 0.000 0.562 75 N N 2.845 121.561 118.700 0.028 0.000 2.244 75 N HA -0.108 4.632 4.740 0.001 0.000 0.183 75 N C 1.522 177.059 175.510 0.046 0.000 1.016 75 N CA 1.662 54.736 53.050 0.040 0.000 0.866 75 N CB 0.016 38.539 38.487 0.061 0.000 0.980 75 N HN 0.752 nan 8.380 nan 0.000 0.430 76 T N 1.255 115.845 114.554 0.060 0.000 2.737 76 T HA -0.025 4.325 4.350 0.001 0.000 0.265 76 T C 2.156 176.912 174.700 0.094 0.000 1.038 76 T CA 1.188 63.339 62.100 0.085 0.000 1.144 76 T CB -0.216 68.730 68.868 0.129 0.000 0.866 76 T HN 0.294 nan 8.240 nan 0.000 0.434 77 A N 1.361 124.258 122.820 0.128 0.000 1.902 77 A HA -0.110 4.210 4.320 0.001 0.000 0.217 77 A C 2.550 180.148 177.584 0.022 0.000 1.181 77 A CA 2.031 54.134 52.037 0.111 0.000 0.623 77 A CB -1.292 17.799 19.000 0.152 0.000 0.818 77 A HN 0.463 nan 8.150 nan 0.000 0.443 78 T N 0.547 115.105 114.554 0.006 0.000 2.684 78 T HA -0.099 4.252 4.350 0.001 0.000 0.267 78 T C 2.169 176.852 174.700 -0.029 0.000 1.036 78 T CA 1.721 63.807 62.100 -0.023 0.000 1.148 78 T CB -0.519 68.333 68.868 -0.027 0.000 0.863 78 T HN 0.618 nan 8.240 nan 0.000 0.436 79 A N 0.402 123.206 122.820 -0.027 0.000 2.076 79 A HA -0.022 4.299 4.320 0.001 0.000 0.220 79 A C 2.400 179.975 177.584 -0.015 0.000 1.160 79 A CA 1.306 53.323 52.037 -0.033 0.000 0.653 79 A CB -0.552 18.443 19.000 -0.008 0.000 0.801 79 A HN 0.413 nan 8.150 nan 0.000 0.455 80 V N -1.280 118.628 119.914 -0.010 0.000 3.048 80 V HA -0.026 4.094 4.120 0.001 0.000 0.241 80 V C 1.990 178.076 176.094 -0.014 0.000 1.129 80 V CA 1.404 63.698 62.300 -0.011 0.000 1.128 80 V CB 0.762 32.577 31.823 -0.015 0.000 0.849 80 V HN 0.569 nan 8.190 nan 0.000 0.475 81 V N -3.038 116.854 119.914 -0.036 0.000 3.477 81 V HA 0.273 4.394 4.120 0.001 0.000 0.297 81 V C 1.884 177.927 176.094 -0.084 0.000 1.433 81 V CA 0.298 62.563 62.300 -0.059 0.000 1.052 81 V CB 0.398 32.130 31.823 -0.151 0.000 0.895 81 V HN 0.327 nan 8.190 nan 0.000 0.438 82 L N 1.700 122.883 121.223 -0.068 0.000 1.978 82 L HA -0.197 4.144 4.340 0.001 0.000 0.218 82 L C 2.532 179.367 176.870 -0.059 0.000 1.075 82 L CA 2.956 57.752 54.840 -0.073 0.000 0.767 82 L CB -0.673 41.357 42.059 -0.047 0.000 0.890 82 L HN 0.620 nan 8.230 nan 0.000 0.434 83 E N -0.499 119.683 120.200 -0.030 0.000 2.049 83 E HA -0.351 3.999 4.350 0.001 0.000 0.198 83 E C 2.135 178.742 176.600 0.012 0.000 1.007 83 E CA 1.893 58.284 56.400 -0.015 0.000 0.809 83 E CB -0.304 29.397 29.700 0.002 0.000 0.749 83 E HN 0.736 nan 8.360 nan 0.000 0.450 84 E N -0.125 120.101 120.200 0.043 0.000 2.070 84 E HA -0.229 4.122 4.350 0.001 0.000 0.197 84 E C 2.239 178.924 176.600 0.142 0.000 1.004 84 E CA 1.801 58.275 56.400 0.122 0.000 0.805 84 E CB -0.108 29.717 29.700 0.209 0.000 0.744 84 E HN 0.356 nan 8.360 nan 0.000 0.451 85 M N -0.014 119.589 119.600 0.005 0.000 2.200 85 M HA -0.126 4.354 4.480 0.001 0.000 0.265 85 M C 2.377 178.667 176.300 -0.017 0.000 1.066 85 M CA 1.256 56.512 55.300 -0.073 0.000 1.127 85 M CB -0.132 32.271 32.600 -0.328 0.000 1.379 85 M HN 0.150 nan 8.290 nan 0.000 0.420 86 Q N 0.360 120.142 119.800 -0.030 0.000 2.124 86 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 86 Q C 2.054 178.058 176.000 0.007 0.000 0.977 86 Q CA 1.394 57.182 55.803 -0.025 0.000 0.850 86 Q CB -0.147 28.563 28.738 -0.047 0.000 0.901 86 Q HN 0.453 nan 8.270 nan 0.000 0.429 87 K N 0.596 121.014 120.400 0.029 0.000 2.116 87 K HA -0.119 4.202 4.320 0.001 0.000 0.203 87 K C 1.896 178.535 176.600 0.066 0.000 1.052 87 K CA 0.984 57.296 56.287 0.041 0.000 0.952 87 K CB 0.223 32.749 32.500 0.043 0.000 0.729 87 K HN 0.148 nan 8.250 nan 0.000 0.446 88 Q N 0.060 119.931 119.800 0.118 0.000 2.269 88 Q HA 0.115 4.455 4.340 0.001 0.000 0.201 88 Q C 0.074 176.159 176.000 0.142 0.000 0.946 88 Q CA 0.223 56.116 55.803 0.150 0.000 0.877 88 Q CB 0.345 29.244 28.738 0.269 0.000 0.963 88 Q HN 0.261 nan 8.270 nan 0.000 0.472 89 L N 2.361 123.658 121.223 0.123 0.000 2.375 89 L HA 0.216 4.557 4.340 0.001 0.000 0.271 89 L C -1.572 175.328 176.870 0.049 0.000 1.107 89 L CA -1.476 53.418 54.840 0.091 0.000 0.806 89 L CB 0.527 42.621 42.059 0.059 0.000 1.146 89 L HN -0.029 nan 8.230 nan 0.000 0.447 90 P HA 0.149 nan 4.420 nan 0.000 0.256 90 P C -0.440 176.869 177.300 0.016 0.000 1.384 90 P CA 0.387 63.502 63.100 0.025 0.000 0.879 90 P CB -0.005 31.709 31.700 0.024 0.000 1.403 91 I N -3.511 117.068 120.570 0.014 0.000 2.969 91 I HA 0.649 4.820 4.170 0.001 0.000 0.307 91 I C -2.911 173.207 176.117 0.001 0.000 1.149 91 I CA -3.401 57.903 61.300 0.007 0.000 1.008 91 I CB 2.167 40.172 38.000 0.007 0.000 1.232 91 I HN -0.384 nan 8.210 nan 0.000 0.435 92 P HA 0.161 nan 4.420 nan 0.000 0.271 92 P C -0.812 176.477 177.300 -0.017 0.000 1.216 92 P CA -0.060 63.036 63.100 -0.006 0.000 0.776 92 P CB 1.534 33.235 31.700 0.002 0.000 0.881 93 V N 3.721 123.617 119.914 -0.030 0.000 2.531 93 V HA 0.272 4.393 4.120 0.001 0.000 0.301 93 V C 0.118 176.183 176.094 -0.048 0.000 1.034 93 V CA -0.677 61.595 62.300 -0.047 0.000 0.865 93 V CB 2.191 33.973 31.823 -0.069 0.000 0.995 93 V HN 0.278 nan 8.190 nan 0.000 0.424 94 V N 3.897 123.787 119.914 -0.039 0.000 2.409 94 V HA 0.787 4.908 4.120 0.001 0.000 0.291 94 V C 0.697 176.775 176.094 -0.026 0.000 1.020 94 V CA -0.232 62.050 62.300 -0.030 0.000 0.848 94 V CB 1.663 33.480 31.823 -0.010 0.000 0.990 94 V HN 0.939 nan 8.190 nan 0.000 0.430 95 G N 1.974 110.762 108.800 -0.020 0.000 2.511 95 G HA2 0.508 4.469 3.960 0.001 0.000 0.316 95 G HA3 0.508 4.469 3.960 0.001 0.000 0.316 95 G C 0.746 175.658 174.900 0.020 0.000 1.210 95 G CA 0.038 45.135 45.100 -0.004 0.000 0.969 95 G HN 0.917 nan 8.290 nan 0.000 0.492 96 V N -1.580 118.344 119.914 0.017 0.000 3.650 96 V HA 0.255 4.376 4.120 0.001 0.000 0.271 96 V C 2.009 178.122 176.094 0.032 0.000 1.281 96 V CA 0.385 62.703 62.300 0.031 0.000 1.120 96 V CB -0.711 31.132 31.823 0.034 0.000 0.856 96 V HN 0.625 nan 8.190 nan 0.000 0.443 97 I N 0.546 121.085 120.570 -0.051 0.000 2.277 97 I HA -0.063 4.107 4.170 0.001 0.000 0.243 97 I C 2.629 178.601 176.117 -0.241 0.000 1.094 97 I CA 1.544 62.659 61.300 -0.309 0.000 1.393 97 I CB -0.350 37.239 38.000 -0.685 0.000 1.078 97 I HN 0.315 nan 8.210 nan 0.000 0.417 98 H N 0.255 119.248 119.070 -0.127 0.000 2.395 98 H HA -0.049 4.508 4.556 0.001 0.000 0.299 98 H C -0.748 174.578 175.328 -0.004 0.000 1.070 98 H CA 1.301 57.312 56.048 -0.061 0.000 1.356 98 H CB -1.526 28.202 29.762 -0.056 0.000 1.401 98 H HN 0.252 nan 8.280 nan 0.000 0.524 99 P HA -0.077 nan 4.420 nan 0.000 0.217 99 P C 1.794 179.135 177.300 0.069 0.000 1.151 99 P CA 1.729 64.874 63.100 0.074 0.000 0.828 99 P CB -0.107 31.625 31.700 0.055 0.000 0.788 100 G N -0.903 107.951 108.800 0.091 0.000 2.403 100 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 100 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 100 G C 1.625 176.594 174.900 0.114 0.000 1.154 100 G CA 0.659 45.825 45.100 0.111 0.000 0.784 100 G HN 0.180 nan 8.290 nan 0.000 0.538 101 S N 0.218 115.994 115.700 0.127 0.000 2.368 101 S HA -0.034 4.437 4.470 0.001 0.000 0.224 101 S C 2.381 177.018 174.600 0.062 0.000 1.029 101 S CA 0.713 58.972 58.200 0.099 0.000 0.988 101 S CB -0.155 63.057 63.200 0.020 0.000 0.838 101 S HN 0.346 nan 8.310 nan 0.000 0.462 102 R N 0.532 121.068 120.500 0.059 0.000 2.092 102 R HA -0.020 4.320 4.340 0.001 0.000 0.231 102 R C 2.312 178.634 176.300 0.038 0.000 1.119 102 R CA 1.514 57.647 56.100 0.054 0.000 0.970 102 R CB -0.630 29.705 30.300 0.058 0.000 0.864 102 R HN 0.313 nan 8.270 nan 0.000 0.440 103 T N 0.740 115.313 114.554 0.032 0.000 2.857 103 T HA -0.050 4.301 4.350 0.001 0.000 0.266 103 T C 1.889 176.589 174.700 -0.000 0.000 1.048 103 T CA 1.154 63.263 62.100 0.014 0.000 1.139 103 T CB -0.093 68.782 68.868 0.012 0.000 0.874 103 T HN 0.342 nan 8.240 nan 0.000 0.455 104 A N 1.440 124.263 122.820 0.006 0.000 1.908 104 A HA -0.013 4.307 4.320 0.001 0.000 0.218 104 A C 2.239 179.797 177.584 -0.042 0.000 1.181 104 A CA 1.243 53.270 52.037 -0.017 0.000 0.627 104 A CB -0.839 18.160 19.000 -0.001 0.000 0.818 104 A HN 0.484 nan 8.150 nan 0.000 0.445 105 L N -0.838 120.381 121.223 -0.006 0.000 2.141 105 L HA -0.154 4.187 4.340 0.001 0.000 0.209 105 L C 2.588 179.438 176.870 -0.033 0.000 1.094 105 L CA 1.694 56.532 54.840 -0.002 0.000 0.763 105 L CB -0.367 41.744 42.059 0.087 0.000 0.908 105 L HN 0.494 nan 8.230 nan 0.000 0.437 106 K N 0.458 120.849 120.400 -0.015 0.000 2.097 106 K HA -0.140 4.181 4.320 0.001 0.000 0.205 106 K C 1.846 178.417 176.600 -0.048 0.000 1.050 106 K CA 1.715 57.993 56.287 -0.014 0.000 0.938 106 K CB 0.158 32.657 32.500 -0.002 0.000 0.718 106 K HN 0.311 nan 8.250 nan 0.000 0.442 107 V N -1.765 118.108 119.914 -0.069 0.000 3.590 107 V HA 0.108 4.229 4.120 0.001 0.000 0.265 107 V C 0.930 176.946 176.094 -0.131 0.000 1.239 107 V CA 0.169 62.421 62.300 -0.080 0.000 1.117 107 V CB 0.108 31.896 31.823 -0.057 0.000 0.818 107 V HN 0.147 nan 8.190 nan 0.000 0.451 108 T N 1.364 115.791 114.554 -0.211 0.000 2.919 108 T HA 0.225 4.576 4.350 0.001 0.000 0.302 108 T C 0.809 175.270 174.700 -0.399 0.000 1.031 108 T CA 1.008 62.926 62.100 -0.303 0.000 1.127 108 T CB 0.724 69.351 68.868 -0.401 0.000 0.952 108 T HN 0.648 nan 8.240 nan 0.000 0.540 109 N N 0.447 118.994 118.700 -0.256 0.000 2.545 109 N HA 0.045 4.786 4.740 0.001 0.000 0.190 109 N C 1.998 177.469 175.510 -0.064 0.000 1.043 109 N CA 0.588 53.550 53.050 -0.148 0.000 0.879 109 N CB 0.288 38.746 38.487 -0.047 0.000 1.210 109 N HN 0.729 nan 8.380 nan 0.000 0.437 110 T N -2.554 111.977 114.554 -0.037 0.000 3.067 110 T HA -0.028 4.322 4.350 0.001 0.000 0.261 110 T C 0.163 174.987 174.700 0.207 0.000 1.110 110 T CA 0.391 62.550 62.100 0.097 0.000 1.113 110 T CB -0.409 68.516 68.868 0.094 0.000 0.917 110 T HN 0.312 nan 8.240 nan 0.000 0.499 111 Y N 0.092 120.425 120.300 0.055 0.000 4.490 111 Y HA -0.232 4.319 4.550 0.001 0.000 0.233 111 Y C 0.439 176.396 175.900 0.096 0.000 1.101 111 Y CA 0.716 58.848 58.100 0.053 0.000 2.010 111 Y CB -2.753 35.722 38.460 0.025 0.000 1.622 111 Y HN 0.669 nan 8.280 nan 0.000 0.675 112 H N -0.207 118.893 119.070 0.049 0.000 2.661 112 H HA 0.609 5.166 4.556 0.001 0.000 0.290 112 H C -0.742 174.584 175.328 -0.003 0.000 1.082 112 H CA -0.750 55.319 56.048 0.035 0.000 1.234 112 H CB 0.436 30.213 29.762 0.025 0.000 1.387 112 H HN -0.013 nan 8.280 nan 0.000 0.476 113 V N 4.386 124.406 119.914 0.177 0.000 2.513 113 V HA 0.490 4.610 4.120 0.001 0.000 0.299 113 V C 0.679 176.770 176.094 -0.006 0.000 1.035 113 V CA -0.510 61.810 62.300 0.034 0.000 0.889 113 V CB 1.687 33.531 31.823 0.035 0.000 0.988 113 V HN 0.871 nan 8.190 nan 0.000 0.440 114 G N 3.493 112.249 108.800 -0.072 0.000 2.473 114 G HA2 0.776 4.737 3.960 0.001 0.000 0.321 114 G HA3 0.776 4.737 3.960 0.001 0.000 0.321 114 G C -1.338 173.491 174.900 -0.118 0.000 1.200 114 G CA -0.500 44.547 45.100 -0.089 0.000 0.963 114 G HN 0.570 nan 8.290 nan 0.000 0.483 115 I N 0.913 121.396 120.570 -0.145 0.000 2.692 115 I HA 0.553 4.724 4.170 0.001 0.000 0.293 115 I C -1.209 174.805 176.117 -0.171 0.000 1.200 115 I CA -1.146 60.001 61.300 -0.254 0.000 1.036 115 I CB 1.906 39.584 38.000 -0.537 0.000 1.258 115 I HN 0.625 nan 8.210 nan 0.000 0.421 116 I N 4.697 125.204 120.570 -0.104 0.000 2.646 116 I HA 1.036 5.206 4.170 0.001 0.000 0.299 116 I C -0.028 176.157 176.117 0.114 0.000 1.036 116 I CA -0.476 60.835 61.300 0.020 0.000 1.074 116 I CB 2.088 40.139 38.000 0.083 0.000 1.258 116 I HN 0.671 nan 8.210 nan 0.000 0.430 117 G N 2.180 111.056 108.800 0.127 0.000 2.427 117 G HA2 0.447 4.407 3.960 0.001 0.000 0.306 117 G HA3 0.447 4.407 3.960 0.001 0.000 0.306 117 G C -0.734 174.194 174.900 0.047 0.000 1.280 117 G CA -0.109 45.015 45.100 0.040 0.000 0.837 117 G HN 0.884 nan 8.290 nan 0.000 0.482 118 T N -1.310 113.247 114.554 0.006 0.000 2.766 118 T HA 0.350 4.700 4.350 0.001 0.000 0.295 118 T C 1.577 176.285 174.700 0.013 0.000 1.024 118 T CA 0.355 62.465 62.100 0.016 0.000 1.018 118 T CB 1.164 70.044 68.868 0.020 0.000 1.002 118 T HN 0.872 nan 8.240 nan 0.000 0.532 119 I N 1.675 122.250 120.570 0.008 0.000 2.286 119 I HA 0.085 4.256 4.170 0.001 0.000 0.248 119 I C 2.401 178.529 176.117 0.018 0.000 1.115 119 I CA 1.929 63.233 61.300 0.006 0.000 1.392 119 I CB -1.163 36.838 38.000 0.003 0.000 1.065 119 I HN 0.919 nan 8.210 nan 0.000 0.418 120 G N -0.964 107.852 108.800 0.027 0.000 2.446 120 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 120 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 120 G C 1.595 176.518 174.900 0.038 0.000 1.168 120 G CA 1.380 46.498 45.100 0.030 0.000 0.771 120 G HN 0.397 nan 8.290 nan 0.000 0.551 121 T N 0.743 115.327 114.554 0.051 0.000 2.684 121 T HA -0.121 4.230 4.350 0.001 0.000 0.267 121 T C 2.565 177.321 174.700 0.094 0.000 1.036 121 T CA 1.380 63.528 62.100 0.081 0.000 1.148 121 T CB -0.311 68.619 68.868 0.104 0.000 0.863 121 T HN 0.058 nan 8.240 nan 0.000 0.436 122 V N 1.363 121.315 119.914 0.064 0.000 2.307 122 V HA -0.149 3.972 4.120 0.001 0.000 0.245 122 V C 2.435 178.555 176.094 0.044 0.000 1.045 122 V CA 1.556 63.889 62.300 0.053 0.000 1.024 122 V CB -0.467 31.366 31.823 0.017 0.000 0.651 122 V HN 0.449 nan 8.190 nan 0.000 0.449 123 K N 0.803 121.220 120.400 0.029 0.000 2.209 123 K HA -0.144 4.176 4.320 0.001 0.000 0.204 123 K C 2.340 178.953 176.600 0.023 0.000 1.048 123 K CA 1.586 57.886 56.287 0.021 0.000 0.940 123 K CB -0.305 32.203 32.500 0.013 0.000 0.729 123 K HN 0.649 nan 8.250 nan 0.000 0.451 124 S N -0.227 115.490 115.700 0.027 0.000 2.447 124 S HA -0.062 4.408 4.470 0.001 0.000 0.233 124 S C 1.658 176.271 174.600 0.021 0.000 1.006 124 S CA 0.980 59.191 58.200 0.019 0.000 0.957 124 S CB -0.365 62.844 63.200 0.015 0.000 0.773 124 S HN 0.454 nan 8.310 nan 0.000 0.507 125 G N 0.844 109.667 108.800 0.038 0.000 2.168 125 G HA2 -0.278 3.682 3.960 0.001 0.000 0.263 125 G HA3 -0.278 3.682 3.960 0.001 0.000 0.263 125 G C 1.031 175.948 174.900 0.028 0.000 0.977 125 G CA 0.554 45.678 45.100 0.041 0.000 0.659 125 G HN 1.279 nan 8.290 nan 0.000 0.533 126 A N -0.580 122.239 122.820 -0.002 0.000 1.917 126 A HA 0.047 4.367 4.320 0.001 0.000 0.219 126 A C 1.927 179.411 177.584 -0.167 0.000 1.182 126 A CA 2.242 54.222 52.037 -0.095 0.000 0.633 126 A CB -0.504 18.398 19.000 -0.162 0.000 0.819 126 A HN 0.732 nan 8.150 nan 0.000 0.448 127 Y N -0.451 119.807 120.300 -0.071 0.000 2.145 127 Y HA -0.184 4.367 4.550 0.001 0.000 0.286 127 Y C 2.506 178.367 175.900 -0.065 0.000 1.145 127 Y CA 1.859 59.905 58.100 -0.089 0.000 1.148 127 Y CB -0.379 38.046 38.460 -0.059 0.000 0.981 127 Y HN 0.545 nan 8.280 nan 0.000 0.507 128 E N 0.348 120.623 120.200 0.126 0.000 2.085 128 E HA -0.287 4.064 4.350 0.001 0.000 0.194 128 E C 2.148 178.771 176.600 0.038 0.000 0.994 128 E CA 1.504 57.950 56.400 0.075 0.000 0.801 128 E CB -0.138 29.598 29.700 0.061 0.000 0.743 128 E HN 0.580 nan 8.360 nan 0.000 0.453 129 E N -0.439 119.769 120.200 0.012 0.000 2.106 129 E HA -0.186 4.165 4.350 0.001 0.000 0.192 129 E C 1.844 178.436 176.600 -0.015 0.000 0.984 129 E CA 0.918 57.319 56.400 0.002 0.000 0.806 129 E CB -0.100 29.600 29.700 -0.000 0.000 0.750 129 E HN 0.356 nan 8.360 nan 0.000 0.458 130 A N 0.789 123.552 122.820 -0.095 0.000 1.897 130 A HA -0.080 4.240 4.320 0.001 0.000 0.215 130 A C 2.140 179.701 177.584 -0.039 0.000 1.181 130 A CA 0.804 52.743 52.037 -0.162 0.000 0.620 130 A CB -0.532 18.110 19.000 -0.597 0.000 0.821 130 A HN 0.262 nan 8.150 nan 0.000 0.443 131 L N -0.400 120.823 121.223 -0.001 0.000 1.994 131 L HA -0.187 4.153 4.340 0.001 0.000 0.208 131 L C 2.541 179.442 176.870 0.052 0.000 1.071 131 L CA 1.446 56.315 54.840 0.048 0.000 0.745 131 L CB -0.398 41.707 42.059 0.077 0.000 0.892 131 L HN 0.217 nan 8.230 nan 0.000 0.431 132 K N 0.090 120.516 120.400 0.044 0.000 2.147 132 K HA -0.120 4.201 4.320 0.001 0.000 0.205 132 K C 2.322 178.942 176.600 0.033 0.000 1.049 132 K CA 1.637 57.947 56.287 0.037 0.000 0.936 132 K CB -0.495 32.023 32.500 0.030 0.000 0.722 132 K HN 0.454 nan 8.250 nan 0.000 0.446 133 S N 0.754 116.475 115.700 0.036 0.000 2.419 133 S HA -0.089 4.382 4.470 0.001 0.000 0.235 133 S C 2.016 176.640 174.600 0.040 0.000 1.019 133 S CA 0.904 59.127 58.200 0.039 0.000 0.982 133 S CB -0.361 62.871 63.200 0.055 0.000 0.789 133 S HN 0.242 nan 8.310 nan 0.000 0.490 134 I N 0.592 121.190 120.570 0.047 0.000 2.927 134 I HA 0.194 4.365 4.170 0.001 0.000 0.268 134 I C 0.652 176.794 176.117 0.042 0.000 1.153 134 I CA 0.219 61.548 61.300 0.049 0.000 1.459 134 I CB 0.064 38.102 38.000 0.063 0.000 1.149 134 I HN 0.272 nan 8.210 nan 0.000 0.443 135 N N 0.878 119.606 118.700 0.046 0.000 2.558 135 N HA 0.158 4.898 4.740 0.001 0.000 0.285 135 N C -0.348 175.171 175.510 0.015 0.000 1.112 135 N CA -0.152 52.916 53.050 0.030 0.000 0.857 135 N CB 0.965 39.495 38.487 0.072 0.000 1.376 135 N HN 0.042 nan 8.380 nan 0.000 0.526 136 N N 1.326 120.020 118.700 -0.009 0.000 2.443 136 N HA -0.107 4.633 4.740 0.001 0.000 0.184 136 N C 1.586 177.081 175.510 -0.025 0.000 1.037 136 N CA 0.614 53.657 53.050 -0.012 0.000 0.896 136 N CB 0.320 38.796 38.487 -0.019 0.000 0.959 136 N HN 0.504 nan 8.380 nan 0.000 0.442 137 R N 1.074 121.540 120.500 -0.058 0.000 2.200 137 R HA 0.088 4.428 4.340 0.001 0.000 0.208 137 R C 0.303 176.591 176.300 -0.020 0.000 1.033 137 R CA 0.072 56.120 56.100 -0.086 0.000 1.000 137 R CB 0.000 30.172 30.300 -0.214 0.000 0.906 137 R HN 0.014 nan 8.270 nan 0.000 0.462 138 V N 1.996 121.944 119.914 0.057 0.000 2.655 138 V HA 0.057 4.177 4.120 0.001 0.000 0.300 138 V C 0.002 176.149 176.094 0.087 0.000 1.044 138 V CA 0.262 62.651 62.300 0.150 0.000 1.095 138 V CB 0.919 32.857 31.823 0.191 0.000 0.952 138 V HN 0.322 nan 8.190 nan 0.000 0.485 139 M N 7.264 126.918 119.600 0.091 0.000 2.205 139 M HA 0.563 5.044 4.480 0.001 0.000 0.344 139 M C -1.368 175.024 176.300 0.153 0.000 1.085 139 M CA -0.390 54.938 55.300 0.047 0.000 1.001 139 M CB 1.433 33.950 32.600 -0.138 0.000 1.626 139 M HN 0.456 nan 8.290 nan 0.000 0.442 140 V N 4.899 124.883 119.914 0.117 0.000 2.384 140 V HA 0.431 4.552 4.120 0.001 0.000 0.287 140 V C -0.480 175.674 176.094 0.100 0.000 1.020 140 V CA -0.752 61.615 62.300 0.112 0.000 0.850 140 V CB 1.454 33.324 31.823 0.079 0.000 0.987 140 V HN 0.721 nan 8.190 nan 0.000 0.436 141 E N 2.866 123.112 120.200 0.076 0.000 2.081 141 E HA 0.440 4.790 4.350 0.001 0.000 0.276 141 E C -0.693 175.902 176.600 -0.010 0.000 0.950 141 E CA -0.239 56.182 56.400 0.035 0.000 0.776 141 E CB 1.809 31.504 29.700 -0.007 0.000 1.094 141 E HN 0.569 nan 8.360 nan 0.000 0.402 142 S N 2.816 118.514 115.700 -0.003 0.000 2.433 142 S HA 0.515 4.985 4.470 0.001 0.000 0.310 142 S C -0.463 174.120 174.600 -0.028 0.000 1.097 142 S CA -0.673 57.514 58.200 -0.022 0.000 1.103 142 S CB 0.761 63.966 63.200 0.008 0.000 0.992 142 S HN 0.344 nan 8.310 nan 0.000 0.469 143 L N 3.555 124.749 121.223 -0.048 0.000 2.404 143 L HA 0.763 5.104 4.340 0.001 0.000 0.272 143 L C -0.212 176.612 176.870 -0.078 0.000 0.980 143 L CA -0.376 54.429 54.840 -0.058 0.000 0.836 143 L CB 1.176 43.195 42.059 -0.067 0.000 1.238 143 L HN 0.691 nan 8.230 nan 0.000 0.408 144 A N 3.728 126.503 122.820 -0.074 0.000 2.425 144 A HA 0.499 4.820 4.320 0.001 0.000 0.249 144 A C -0.129 177.340 177.584 -0.191 0.000 1.084 144 A CA -0.185 51.798 52.037 -0.089 0.000 0.781 144 A CB 0.090 19.056 19.000 -0.056 0.000 1.019 144 A HN 0.873 nan 8.150 nan 0.000 0.490 145 C N 4.428 123.553 119.300 -0.291 0.000 3.414 145 C HA 0.318 4.778 4.460 0.001 0.000 0.208 145 C C -1.374 173.342 174.990 -0.456 0.000 1.422 145 C CA -0.628 57.997 59.018 -0.654 0.000 1.437 145 C CB -0.257 26.533 27.740 -1.582 0.000 1.850 145 C HN 0.790 nan 8.230 nan 0.000 0.481 146 P HA -0.205 nan 4.420 nan 0.000 0.218 146 P C -0.934 176.360 177.300 -0.009 0.000 1.165 146 P CA 2.281 65.338 63.100 -0.072 0.000 0.922 146 P CB -0.746 30.929 31.700 -0.041 0.000 0.794 147 P HA -0.085 nan 4.420 nan 0.000 0.233 147 P C 1.198 178.662 177.300 0.274 0.000 1.167 147 P CA 0.851 64.030 63.100 0.132 0.000 0.770 147 P CB -0.429 31.352 31.700 0.134 0.000 0.837 148 F N 0.650 120.587 119.950 -0.021 0.000 2.120 148 F HA -0.150 4.377 4.527 0.001 0.000 0.300 148 F C 2.559 178.394 175.800 0.060 0.000 1.095 148 F CA 0.305 58.275 58.000 -0.050 0.000 1.249 148 F CB -1.802 37.022 39.000 -0.294 0.000 0.995 148 F HN -0.213 nan 8.300 nan 0.000 0.480 149 V N -0.057 120.016 119.914 0.265 0.000 2.287 149 V HA -0.287 3.834 4.120 0.001 0.000 0.248 149 V C 2.425 178.605 176.094 0.143 0.000 1.053 149 V CA 2.213 64.540 62.300 0.045 0.000 1.027 149 V CB -0.594 31.113 31.823 -0.195 0.000 0.646 149 V HN 0.197 nan 8.190 nan 0.000 0.447 150 E N 0.073 120.356 120.200 0.138 0.000 2.106 150 E HA -0.182 4.168 4.350 0.001 0.000 0.192 150 E C 1.864 178.561 176.600 0.162 0.000 0.984 150 E CA 1.087 57.573 56.400 0.143 0.000 0.806 150 E CB -0.342 29.422 29.700 0.108 0.000 0.750 150 E HN 0.399 nan 8.360 nan 0.000 0.458 151 L N -0.422 120.895 121.223 0.157 0.000 2.043 151 L HA -0.184 4.157 4.340 0.001 0.000 0.212 151 L C 2.407 179.398 176.870 0.201 0.000 1.075 151 L CA 1.272 56.188 54.840 0.126 0.000 0.752 151 L CB -0.844 41.243 42.059 0.047 0.000 0.891 151 L HN 0.109 nan 8.230 nan 0.000 0.432 152 V N -0.979 119.101 119.914 0.276 0.000 2.323 152 V HA -0.199 3.922 4.120 0.001 0.000 0.244 152 V C 2.347 178.733 176.094 0.487 0.000 1.041 152 V CA 1.457 63.999 62.300 0.404 0.000 1.025 152 V CB -0.506 31.531 31.823 0.357 0.000 0.656 152 V HN 0.464 nan 8.190 nan 0.000 0.451 153 E N 0.921 121.380 120.200 0.431 0.000 2.204 153 E HA -0.152 4.198 4.350 0.001 0.000 0.194 153 E C 2.210 178.943 176.600 0.223 0.000 0.989 153 E CA 1.557 58.162 56.400 0.342 0.000 0.824 153 E CB -0.191 29.685 29.700 0.294 0.000 0.756 153 E HN 0.730 nan 8.360 nan 0.000 0.477 154 S N -0.729 115.085 115.700 0.191 0.000 2.603 154 S HA 0.160 4.630 4.470 0.001 0.000 0.220 154 S C 1.554 176.215 174.600 0.103 0.000 0.967 154 S CA 0.447 58.719 58.200 0.120 0.000 0.920 154 S CB 0.429 63.683 63.200 0.090 0.000 0.773 154 S HN 0.339 nan 8.310 nan 0.000 0.529 155 G N 1.827 110.732 108.800 0.173 0.000 2.157 155 G HA2 -0.234 3.727 3.960 0.001 0.000 0.248 155 G HA3 -0.234 3.727 3.960 0.001 0.000 0.248 155 G C 0.226 175.038 174.900 -0.148 0.000 0.979 155 G CA 0.120 45.276 45.100 0.093 0.000 0.650 155 G HN 0.545 nan 8.290 nan 0.000 0.529 156 N N 0.514 119.190 118.700 -0.040 0.000 2.455 156 N HA 0.259 4.999 4.740 0.001 0.000 0.258 156 N C 1.380 176.835 175.510 -0.092 0.000 1.158 156 N CA 0.408 53.393 53.050 -0.109 0.000 0.893 156 N CB -0.252 38.222 38.487 -0.022 0.000 1.173 156 N HN 0.577 nan 8.380 nan 0.000 0.503 157 F N -0.556 119.395 119.950 0.002 0.000 2.710 157 F HA 0.332 4.860 4.527 0.001 0.000 0.298 157 F C 1.410 177.151 175.800 -0.098 0.000 1.137 157 F CA 0.167 58.126 58.000 -0.068 0.000 1.444 157 F CB 0.175 39.142 39.000 -0.054 0.000 1.111 157 F HN -0.056 nan 8.300 nan 0.000 0.580 158 E N 0.498 120.557 120.200 -0.235 0.000 2.421 158 E HA 0.087 4.437 4.350 0.001 0.000 0.209 158 E C 1.043 177.723 176.600 0.133 0.000 0.871 158 E CA 0.361 56.760 56.400 -0.001 0.000 1.064 158 E CB 0.385 30.069 29.700 -0.026 0.000 1.075 158 E HN 0.381 nan 8.360 nan 0.000 0.513 159 S N 1.254 116.938 115.700 -0.026 0.000 2.586 159 S HA -0.075 4.396 4.470 0.001 0.000 0.256 159 S C 1.184 175.880 174.600 0.160 0.000 1.392 159 S CA -0.119 58.094 58.200 0.022 0.000 0.983 159 S CB 0.708 63.880 63.200 -0.047 0.000 0.897 159 S HN -0.003 nan 8.310 nan 0.000 0.566 160 E N -0.230 120.002 120.200 0.054 0.000 2.204 160 E HA -0.109 4.241 4.350 0.001 0.000 0.194 160 E C 1.661 178.315 176.600 0.091 0.000 0.989 160 E CA 0.950 57.373 56.400 0.039 0.000 0.824 160 E CB -0.376 29.304 29.700 -0.034 0.000 0.756 160 E HN 0.744 nan 8.360 nan 0.000 0.477 161 M N 0.590 120.223 119.600 0.056 0.000 2.059 161 M HA -0.106 4.375 4.480 0.001 0.000 0.259 161 M C 2.104 178.428 176.300 0.040 0.000 1.072 161 M CA 2.012 57.335 55.300 0.038 0.000 1.117 161 M CB -0.833 31.776 32.600 0.015 0.000 1.320 161 M HN 0.028 nan 8.290 nan 0.000 0.408 162 A N -0.701 122.132 122.820 0.022 0.000 1.884 162 A HA -0.267 4.054 4.320 0.001 0.000 0.219 162 A C 2.100 179.623 177.584 -0.102 0.000 1.197 162 A CA 2.395 54.387 52.037 -0.074 0.000 0.637 162 A CB -1.669 17.259 19.000 -0.120 0.000 0.827 162 A HN 0.672 nan 8.150 nan 0.000 0.450 163 Y N 0.094 120.343 120.300 -0.085 0.000 2.165 163 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 163 Y C 2.575 178.439 175.900 -0.060 0.000 1.155 163 Y CA 1.965 60.020 58.100 -0.076 0.000 1.164 163 Y CB -0.411 38.015 38.460 -0.056 0.000 0.978 163 Y HN 0.470 nan 8.280 nan 0.000 0.513 164 E N -0.635 119.637 120.200 0.119 0.000 2.072 164 E HA -0.156 4.195 4.350 0.001 0.000 0.191 164 E C 2.285 178.907 176.600 0.037 0.000 0.985 164 E CA 1.515 57.953 56.400 0.063 0.000 0.801 164 E CB -0.295 29.434 29.700 0.048 0.000 0.750 164 E HN 0.225 nan 8.360 nan 0.000 0.452 165 V N 1.049 120.977 119.914 0.023 0.000 2.295 165 V HA -0.225 3.896 4.120 0.001 0.000 0.246 165 V C 2.372 178.503 176.094 0.062 0.000 1.049 165 V CA 1.311 63.639 62.300 0.046 0.000 1.024 165 V CB -0.388 31.467 31.823 0.053 0.000 0.648 165 V HN 0.123 nan 8.190 nan 0.000 0.447 166 V N 0.082 119.950 119.914 -0.077 0.000 2.295 166 V HA -0.290 3.831 4.120 0.001 0.000 0.246 166 V C 2.568 178.664 176.094 0.004 0.000 1.049 166 V CA 2.468 64.689 62.300 -0.133 0.000 1.024 166 V CB -0.826 30.747 31.823 -0.416 0.000 0.648 166 V HN 0.497 nan 8.190 nan 0.000 0.447 167 R N -0.065 120.428 120.500 -0.011 0.000 2.080 167 R HA -0.244 4.096 4.340 0.001 0.000 0.236 167 R C 2.366 178.686 176.300 0.034 0.000 1.137 167 R CA 2.137 58.246 56.100 0.015 0.000 0.943 167 R CB -0.242 30.076 30.300 0.030 0.000 0.846 167 R HN 0.455 nan 8.270 nan 0.000 0.431 168 E N -0.322 119.904 120.200 0.043 0.000 2.058 168 E HA -0.134 4.216 4.350 0.001 0.000 0.194 168 E C 1.863 178.493 176.600 0.048 0.000 0.997 168 E CA 2.234 58.659 56.400 0.042 0.000 0.801 168 E CB -0.302 29.424 29.700 0.043 0.000 0.746 168 E HN 0.374 nan 8.360 nan 0.000 0.450 169 T N 0.594 115.201 114.554 0.088 0.000 2.777 169 T HA -0.066 4.285 4.350 0.001 0.000 0.266 169 T C 1.758 176.484 174.700 0.044 0.000 1.040 169 T CA 1.005 63.147 62.100 0.070 0.000 1.141 169 T CB -0.175 68.772 68.868 0.131 0.000 0.868 169 T HN 0.121 nan 8.240 nan 0.000 0.444 170 L N 1.070 122.343 121.223 0.083 0.000 2.552 170 L HA 0.003 4.344 4.340 0.001 0.000 0.227 170 L C 2.733 179.609 176.870 0.009 0.000 1.146 170 L CA 0.289 55.154 54.840 0.041 0.000 0.858 170 L CB -0.544 41.545 42.059 0.050 0.000 0.969 170 L HN 0.164 nan 8.230 nan 0.000 0.451 171 Q N 0.831 120.638 119.800 0.012 0.000 2.062 171 Q HA -0.195 4.145 4.340 0.001 0.000 0.209 171 Q C -0.243 175.753 176.000 -0.005 0.000 0.996 171 Q CA 2.004 57.809 55.803 0.003 0.000 0.859 171 Q CB -1.604 27.139 28.738 0.007 0.000 0.920 171 Q HN 0.416 nan 8.270 nan 0.000 0.415 172 P HA -0.152 nan 4.420 nan 0.000 0.220 172 P C 1.413 178.701 177.300 -0.019 0.000 1.144 172 P CA 0.967 64.060 63.100 -0.011 0.000 0.800 172 P CB 0.019 31.711 31.700 -0.014 0.000 0.772 173 L N -0.176 121.031 121.223 -0.028 0.000 2.102 173 L HA 0.077 4.418 4.340 0.001 0.000 0.202 173 L C 2.661 179.500 176.870 -0.052 0.000 1.076 173 L CA 1.652 56.463 54.840 -0.049 0.000 0.761 173 L CB -1.252 40.776 42.059 -0.051 0.000 0.921 173 L HN -0.217 nan 8.230 nan 0.000 0.444 174 K N -0.298 120.081 120.400 -0.034 0.000 2.052 174 K HA -0.305 4.016 4.320 0.001 0.000 0.215 174 K C 2.039 178.623 176.600 -0.027 0.000 1.053 174 K CA 1.871 58.141 56.287 -0.029 0.000 0.934 174 K CB -0.359 32.133 32.500 -0.015 0.000 0.717 174 K HN 0.375 nan 8.250 nan 0.000 0.450 175 N N 0.657 119.347 118.700 -0.018 0.000 2.055 175 N HA -0.150 4.590 4.740 0.001 0.000 0.200 175 N C 0.063 175.568 175.510 -0.008 0.000 1.037 175 N CA 1.731 54.776 53.050 -0.007 0.000 0.881 175 N CB -0.716 37.771 38.487 -0.001 0.000 1.075 175 N HN 0.083 nan 8.380 nan 0.000 0.470 176 T N 1.221 115.761 114.554 -0.025 0.000 2.788 176 T HA -0.090 4.261 4.350 0.001 0.000 0.333 176 T C 0.540 175.195 174.700 -0.075 0.000 1.090 176 T CA 0.595 62.669 62.100 -0.042 0.000 1.094 176 T CB 0.199 68.979 68.868 -0.147 0.000 0.999 176 T HN 0.448 nan 8.240 nan 0.000 0.549 177 D N 1.332 121.704 120.400 -0.047 0.000 2.895 177 D HA 0.079 4.720 4.640 0.001 0.000 0.258 177 D C 0.645 176.889 176.300 -0.093 0.000 1.311 177 D CA -0.432 53.564 54.000 -0.008 0.000 0.843 177 D CB -0.626 40.238 40.800 0.107 0.000 1.055 177 D HN 0.628 nan 8.370 nan 0.000 0.486 178 I N -1.519 118.862 120.570 -0.316 0.000 2.779 178 I HA 0.223 4.393 4.170 0.001 0.000 0.285 178 I C 0.440 176.488 176.117 -0.116 0.000 1.134 178 I CA -0.376 60.749 61.300 -0.291 0.000 1.398 178 I CB 0.920 38.719 38.000 -0.336 0.000 1.404 178 I HN -0.206 nan 8.210 nan 0.000 0.587 179 D N 1.345 121.701 120.400 -0.074 0.000 2.500 179 D HA 0.127 4.768 4.640 0.001 0.000 0.217 179 D C -0.004 176.256 176.300 -0.066 0.000 1.159 179 D CA -0.013 53.952 54.000 -0.058 0.000 0.828 179 D CB 0.462 41.236 40.800 -0.044 0.000 1.039 179 D HN 0.607 nan 8.370 nan 0.000 0.512 180 T N 0.881 115.390 114.554 -0.075 0.000 2.921 180 T HA 0.520 4.871 4.350 0.001 0.000 0.297 180 T C -1.474 173.183 174.700 -0.073 0.000 1.013 180 T CA -0.665 61.393 62.100 -0.070 0.000 0.990 180 T CB 2.206 71.030 68.868 -0.074 0.000 1.023 180 T HN 0.060 nan 8.240 nan 0.000 0.447 181 L N 3.913 125.097 121.223 -0.065 0.000 2.376 181 L HA 0.654 4.995 4.340 0.001 0.000 0.275 181 L C -1.227 175.605 176.870 -0.063 0.000 0.987 181 L CA -0.704 54.095 54.840 -0.068 0.000 0.828 181 L CB 1.006 43.032 42.059 -0.055 0.000 1.249 181 L HN 0.682 nan 8.230 nan 0.000 0.409 182 I N 5.905 126.415 120.570 -0.100 0.000 2.352 182 I HA 0.181 4.351 4.170 0.001 0.000 0.290 182 I C 0.018 176.081 176.117 -0.089 0.000 1.036 182 I CA -0.262 60.967 61.300 -0.119 0.000 1.336 182 I CB 0.863 38.720 38.000 -0.239 0.000 1.407 182 I HN 0.475 nan 8.210 nan 0.000 0.497 183 L N 7.194 128.407 121.223 -0.016 0.000 2.395 183 L HA 0.181 4.522 4.340 0.001 0.000 0.268 183 L C 1.286 178.131 176.870 -0.041 0.000 1.223 183 L CA -0.178 54.709 54.840 0.078 0.000 1.093 183 L CB -0.211 41.906 42.059 0.097 0.000 1.349 183 L HN 0.790 nan 8.230 nan 0.000 0.427 184 G N 1.344 110.066 108.800 -0.131 0.000 3.452 184 G HA2 0.191 4.152 3.960 0.001 0.000 0.258 184 G HA3 0.191 4.152 3.960 0.001 0.000 0.258 184 G C -0.160 174.601 174.900 -0.230 0.000 1.305 184 G CA -0.071 44.934 45.100 -0.159 0.000 1.514 184 G HN 0.590 nan 8.290 nan 0.000 0.593 185 C N 0.117 119.151 119.300 -0.443 0.000 3.006 185 C HA 0.479 4.939 4.460 0.001 0.000 0.359 185 C C 1.909 176.689 174.990 -0.349 0.000 1.103 185 C CA 0.194 58.864 59.018 -0.580 0.000 1.286 185 C CB 0.785 27.660 27.740 -1.443 0.000 1.694 185 C HN 0.554 nan 8.230 nan 0.000 0.511 186 T N 0.981 115.480 114.554 -0.093 0.000 2.737 186 T HA -0.230 4.121 4.350 0.001 0.000 0.269 186 T C 1.124 175.821 174.700 -0.005 0.000 1.040 186 T CA 2.314 64.419 62.100 0.008 0.000 1.142 186 T CB -0.464 68.470 68.868 0.110 0.000 0.861 186 T HN 0.907 nan 8.240 nan 0.000 0.456 187 H N -0.159 118.850 119.070 -0.102 0.000 2.502 187 H HA 0.202 4.759 4.556 0.001 0.000 0.283 187 H C 1.750 177.107 175.328 0.049 0.000 1.015 187 H CA 0.475 56.492 56.048 -0.051 0.000 1.298 187 H CB -0.505 29.338 29.762 0.135 0.000 1.411 187 H HN 0.376 nan 8.280 nan 0.000 0.556 188 Y N 0.160 120.473 120.300 0.021 0.000 2.274 188 Y HA -0.055 4.495 4.550 0.001 0.000 0.290 188 Y C -0.572 175.242 175.900 -0.143 0.000 1.145 188 Y CA -0.034 58.048 58.100 -0.030 0.000 1.203 188 Y CB -1.733 36.750 38.460 0.039 0.000 0.984 188 Y HN 0.295 nan 8.280 nan 0.000 0.533 189 P HA -0.139 nan 4.420 nan 0.000 0.220 189 P C 1.606 178.752 177.300 -0.257 0.000 1.148 189 P CA 1.254 64.268 63.100 -0.144 0.000 0.803 189 P CB -0.026 31.564 31.700 -0.184 0.000 0.782 190 I N -1.527 118.810 120.570 -0.389 0.000 2.493 190 I HA -0.137 4.034 4.170 0.001 0.000 0.254 190 I C 1.867 177.760 176.117 -0.372 0.000 1.160 190 I CA 1.441 62.396 61.300 -0.575 0.000 1.445 190 I CB -1.218 36.244 38.000 -0.896 0.000 1.086 190 I HN 0.057 nan 8.210 nan 0.000 0.433 191 L N 0.091 121.173 121.223 -0.235 0.000 2.592 191 L HA 0.166 4.506 4.340 0.001 0.000 0.227 191 L C 2.380 179.121 176.870 -0.215 0.000 1.127 191 L CA 0.114 54.820 54.840 -0.223 0.000 0.884 191 L CB -0.393 41.472 42.059 -0.324 0.000 1.065 191 L HN 0.184 nan 8.230 nan 0.000 0.457 192 G N 1.902 110.600 108.800 -0.169 0.000 2.599 192 G HA2 -0.259 3.701 3.960 0.001 0.000 0.219 192 G HA3 -0.259 3.701 3.960 0.001 0.000 0.219 192 G C -0.672 174.151 174.900 -0.129 0.000 1.193 192 G CA 0.984 46.005 45.100 -0.131 0.000 0.778 192 G HN 0.300 nan 8.290 nan 0.000 0.589 193 P HA -0.065 nan 4.420 nan 0.000 0.215 193 P C 2.160 179.371 177.300 -0.148 0.000 1.157 193 P CA 1.179 64.226 63.100 -0.088 0.000 0.874 193 P CB -0.168 31.508 31.700 -0.039 0.000 0.790 194 V N -0.473 119.273 119.914 -0.279 0.000 2.358 194 V HA -0.218 3.903 4.120 0.001 0.000 0.246 194 V C 2.358 178.261 176.094 -0.319 0.000 1.047 194 V CA 1.583 63.590 62.300 -0.490 0.000 1.035 194 V CB -1.071 30.310 31.823 -0.736 0.000 0.658 194 V HN 0.062 nan 8.190 nan 0.000 0.452 195 I N -0.066 120.344 120.570 -0.268 0.000 2.361 195 I HA -0.237 3.934 4.170 0.001 0.000 0.251 195 I C 2.557 178.604 176.117 -0.116 0.000 1.133 195 I CA 1.438 62.622 61.300 -0.193 0.000 1.413 195 I CB -0.323 37.576 38.000 -0.169 0.000 1.073 195 I HN 0.260 nan 8.210 nan 0.000 0.424 196 K N 0.788 121.127 120.400 -0.102 0.000 2.057 196 K HA -0.182 4.139 4.320 0.001 0.000 0.206 196 K C 2.188 178.763 176.600 -0.043 0.000 1.050 196 K CA 1.351 57.601 56.287 -0.062 0.000 0.935 196 K CB -0.305 32.164 32.500 -0.051 0.000 0.715 196 K HN 0.083 nan 8.250 nan 0.000 0.439 197 Q N 0.273 120.048 119.800 -0.041 0.000 2.096 197 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 197 Q C 1.974 177.976 176.000 0.002 0.000 0.982 197 Q CA 1.696 57.504 55.803 0.008 0.000 0.850 197 Q CB -0.154 28.628 28.738 0.074 0.000 0.901 197 Q HN 0.229 nan 8.270 nan 0.000 0.422 198 V N 0.394 120.289 119.914 -0.032 0.000 2.323 198 V HA -0.222 3.899 4.120 0.001 0.000 0.244 198 V C 2.339 178.420 176.094 -0.022 0.000 1.041 198 V CA 1.378 63.664 62.300 -0.023 0.000 1.025 198 V CB -0.395 31.400 31.823 -0.047 0.000 0.656 198 V HN 0.322 nan 8.190 nan 0.000 0.451 199 M N -0.482 119.098 119.600 -0.034 0.000 2.349 199 M HA 0.247 4.728 4.480 0.001 0.000 0.266 199 M C 1.218 177.502 176.300 -0.027 0.000 1.076 199 M CA 1.251 56.532 55.300 -0.032 0.000 1.126 199 M CB -1.194 31.382 32.600 -0.040 0.000 1.392 199 M HN 0.530 nan 8.290 nan 0.000 0.440 200 G N 0.788 109.574 108.800 -0.023 0.000 2.746 200 G HA2 -0.185 3.776 3.960 0.001 0.000 0.685 200 G HA3 -0.185 3.776 3.960 0.001 0.000 0.685 200 G C 0.011 174.899 174.900 -0.020 0.000 1.350 200 G CA -0.250 44.840 45.100 -0.017 0.000 0.837 200 G HN 0.292 nan 8.290 nan 0.000 0.564 201 D N 0.187 120.578 120.400 -0.015 0.000 2.221 201 D HA -0.095 4.546 4.640 0.001 0.000 0.204 201 D C 2.248 178.537 176.300 -0.019 0.000 0.982 201 D CA 1.322 55.313 54.000 -0.016 0.000 0.857 201 D CB 0.074 40.867 40.800 -0.012 0.000 0.934 201 D HN 0.451 nan 8.370 nan 0.000 0.475 202 K N 0.409 120.798 120.400 -0.020 0.000 2.486 202 K HA 0.053 4.373 4.320 0.001 0.000 0.194 202 K C 0.433 177.015 176.600 -0.030 0.000 1.033 202 K CA 0.120 56.394 56.287 -0.022 0.000 1.004 202 K CB 0.768 33.258 32.500 -0.018 0.000 0.798 202 K HN 0.040 nan 8.250 nan 0.000 0.495 203 V N 2.241 122.134 119.914 -0.034 0.000 2.370 203 V HA 0.124 4.245 4.120 0.001 0.000 0.283 203 V C -0.145 175.923 176.094 -0.042 0.000 1.023 203 V CA -0.926 61.347 62.300 -0.043 0.000 0.857 203 V CB 1.439 33.233 31.823 -0.049 0.000 0.985 203 V HN 0.100 nan 8.190 nan 0.000 0.443 204 Q N 4.940 124.713 119.800 -0.045 0.000 2.294 204 Q HA 0.472 4.812 4.340 0.001 0.000 0.257 204 Q C -1.054 174.920 176.000 -0.043 0.000 0.955 204 Q CA 0.003 55.780 55.803 -0.042 0.000 0.936 204 Q CB 0.971 29.682 28.738 -0.045 0.000 1.188 204 Q HN 0.711 nan 8.270 nan 0.000 0.420 205 L N 4.916 126.116 121.223 -0.038 0.000 2.292 205 L HA 0.450 4.790 4.340 0.001 0.000 0.284 205 L C -0.249 176.602 176.870 -0.031 0.000 1.065 205 L CA -0.783 54.036 54.840 -0.035 0.000 0.806 205 L CB 0.845 42.883 42.059 -0.035 0.000 1.175 205 L HN 0.613 nan 8.230 nan 0.000 0.431 206 I N 2.390 122.944 120.570 -0.027 0.000 2.355 206 I HA 0.147 4.318 4.170 0.001 0.000 0.288 206 I C 0.384 176.492 176.117 -0.015 0.000 0.999 206 I CA -0.054 61.234 61.300 -0.021 0.000 1.163 206 I CB 1.606 39.596 38.000 -0.017 0.000 1.316 206 I HN 0.571 nan 8.210 nan 0.000 0.454 207 S N 4.165 119.854 115.700 -0.019 0.000 2.489 207 S HA 0.207 4.678 4.470 0.001 0.000 0.277 207 S C 1.185 175.778 174.600 -0.012 0.000 1.230 207 S CA -0.342 57.844 58.200 -0.024 0.000 1.053 207 S CB 1.067 64.240 63.200 -0.045 0.000 0.955 207 S HN 0.590 nan 8.310 nan 0.000 0.488 208 S N 4.319 120.017 115.700 -0.004 0.000 2.368 208 S HA -0.038 4.432 4.470 0.001 0.000 0.225 208 S C 2.065 176.668 174.600 0.005 0.000 1.030 208 S CA 1.457 59.668 58.200 0.018 0.000 0.999 208 S CB -0.909 62.309 63.200 0.029 0.000 0.844 208 S HN 0.948 nan 8.310 nan 0.000 0.459 209 G N 1.636 110.426 108.800 -0.017 0.000 2.421 209 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 209 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 209 G C 0.975 175.862 174.900 -0.023 0.000 1.171 209 G CA 1.186 46.273 45.100 -0.022 0.000 0.775 209 G HN 0.408 nan 8.290 nan 0.000 0.543 210 D N 0.576 120.957 120.400 -0.031 0.000 2.092 210 D HA -0.075 4.566 4.640 0.001 0.000 0.193 210 D C 2.514 178.806 176.300 -0.012 0.000 0.994 210 D CA 1.106 55.090 54.000 -0.028 0.000 0.828 210 D CB -0.056 40.725 40.800 -0.031 0.000 0.963 210 D HN 0.195 nan 8.370 nan 0.000 0.450 211 E N -0.101 120.098 120.200 -0.003 0.000 2.106 211 E HA -0.070 4.280 4.350 0.001 0.000 0.192 211 E C 2.216 178.824 176.600 0.015 0.000 0.984 211 E CA 0.867 57.272 56.400 0.008 0.000 0.806 211 E CB -0.686 29.026 29.700 0.019 0.000 0.750 211 E HN 0.285 nan 8.360 nan 0.000 0.458 212 T N 1.340 115.903 114.554 0.016 0.000 2.777 212 T HA -0.072 4.279 4.350 0.001 0.000 0.266 212 T C 1.958 176.667 174.700 0.014 0.000 1.040 212 T CA 1.462 63.574 62.100 0.019 0.000 1.141 212 T CB -0.206 68.674 68.868 0.020 0.000 0.868 212 T HN 0.278 nan 8.240 nan 0.000 0.444 213 A N 1.769 124.593 122.820 0.007 0.000 1.933 213 A HA -0.099 4.222 4.320 0.001 0.000 0.218 213 A C 2.252 179.841 177.584 0.008 0.000 1.175 213 A CA 1.879 53.919 52.037 0.005 0.000 0.628 213 A CB -0.513 18.483 19.000 -0.006 0.000 0.814 213 A HN 0.326 nan 8.150 nan 0.000 0.444 214 R N 0.327 120.830 120.500 0.005 0.000 2.081 214 R HA -0.141 4.200 4.340 0.001 0.000 0.235 214 R C 1.965 178.273 176.300 0.014 0.000 1.131 214 R CA 2.141 58.244 56.100 0.005 0.000 0.960 214 R CB -0.560 29.740 30.300 0.001 0.000 0.856 214 R HN 0.643 nan 8.270 nan 0.000 0.436 215 E N -0.823 119.388 120.200 0.018 0.000 2.106 215 E HA -0.102 4.249 4.350 0.001 0.000 0.192 215 E C 1.756 178.375 176.600 0.031 0.000 0.984 215 E CA 1.312 57.726 56.400 0.024 0.000 0.806 215 E CB 0.032 29.747 29.700 0.025 0.000 0.750 215 E HN 0.179 nan 8.360 nan 0.000 0.458 216 V N 0.354 120.285 119.914 0.028 0.000 2.332 216 V HA -0.277 3.843 4.120 0.001 0.000 0.248 216 V C 2.414 178.539 176.094 0.051 0.000 1.055 216 V CA 1.902 64.223 62.300 0.034 0.000 1.038 216 V CB -0.693 31.146 31.823 0.026 0.000 0.651 216 V HN 0.342 nan 8.190 nan 0.000 0.450 217 S N -0.557 115.171 115.700 0.046 0.000 2.353 217 S HA -0.257 4.214 4.470 0.001 0.000 0.222 217 S C 2.120 176.779 174.600 0.099 0.000 1.035 217 S CA 2.517 60.752 58.200 0.058 0.000 1.025 217 S CB -0.454 62.763 63.200 0.028 0.000 0.902 217 S HN 0.708 nan 8.310 nan 0.000 0.440 218 T N 2.349 116.952 114.554 0.082 0.000 2.652 218 T HA -0.056 4.295 4.350 0.001 0.000 0.267 218 T C 1.754 176.569 174.700 0.191 0.000 1.039 218 T CA 1.786 63.960 62.100 0.124 0.000 1.153 218 T CB -0.453 68.454 68.868 0.065 0.000 0.863 218 T HN 0.410 nan 8.240 nan 0.000 0.428 219 I N 0.532 121.176 120.570 0.122 0.000 2.252 219 I HA -0.111 4.060 4.170 0.001 0.000 0.245 219 I C 2.287 178.478 176.117 0.123 0.000 1.102 219 I CA 1.056 62.427 61.300 0.117 0.000 1.385 219 I CB -0.369 37.670 38.000 0.063 0.000 1.064 219 I HN 0.186 nan 8.210 nan 0.000 0.414 220 L N -0.548 120.741 121.223 0.110 0.000 2.046 220 L HA -0.263 4.077 4.340 0.001 0.000 0.208 220 L C 2.698 179.634 176.870 0.110 0.000 1.077 220 L CA 1.561 56.455 54.840 0.090 0.000 0.747 220 L CB -0.748 41.360 42.059 0.082 0.000 0.896 220 L HN 0.293 nan 8.230 nan 0.000 0.432 221 Y N 0.042 120.374 120.300 0.052 0.000 2.145 221 Y HA -0.327 4.224 4.550 0.001 0.000 0.286 221 Y C 2.759 178.701 175.900 0.071 0.000 1.145 221 Y CA 2.053 60.185 58.100 0.053 0.000 1.148 221 Y CB -0.402 38.093 38.460 0.058 0.000 0.981 221 Y HN 0.169 nan 8.280 nan 0.000 0.507 222 H N -0.259 118.772 119.070 -0.066 0.000 2.457 222 H HA -0.045 4.511 4.556 0.001 0.000 0.294 222 H C 1.894 177.126 175.328 -0.160 0.000 1.064 222 H CA 1.580 57.528 56.048 -0.167 0.000 1.330 222 H CB -0.183 29.585 29.762 0.010 0.000 1.395 222 H HN 0.373 nan 8.280 nan 0.000 0.541 223 S N -0.546 115.100 115.700 -0.089 0.000 2.572 223 S HA 0.142 4.613 4.470 0.001 0.000 0.228 223 S C 0.299 174.823 174.600 -0.127 0.000 0.963 223 S CA -0.461 57.670 58.200 -0.114 0.000 0.939 223 S CB 0.119 63.307 63.200 -0.021 0.000 0.804 223 S HN 0.234 nan 8.310 nan 0.000 0.480 224 K N 0.704 120.999 120.400 -0.174 0.000 3.148 224 K HA -0.158 4.162 4.320 0.001 0.000 0.267 224 K C -0.108 176.454 176.600 -0.063 0.000 0.996 224 K CA 0.903 57.105 56.287 -0.140 0.000 0.737 224 K CB -2.276 30.132 32.500 -0.154 0.000 1.308 224 K HN 0.622 nan 8.250 nan 0.000 0.470 225 M N -0.348 119.235 119.600 -0.029 0.000 2.496 225 M HA 0.100 4.581 4.480 0.001 0.000 0.330 225 M C 0.033 176.343 176.300 0.018 0.000 1.133 225 M CA -0.658 54.640 55.300 -0.004 0.000 0.964 225 M CB 0.412 33.013 32.600 0.003 0.000 1.401 225 M HN -0.042 nan 8.290 nan 0.000 0.520 226 L N 2.483 123.722 121.223 0.028 0.000 2.477 226 L HA 0.145 4.486 4.340 0.001 0.000 0.272 226 L C 0.456 177.350 176.870 0.040 0.000 1.157 226 L CA 0.450 55.322 54.840 0.053 0.000 0.889 226 L CB 0.013 42.126 42.059 0.090 0.000 1.158 226 L HN 0.181 nan 8.230 nan 0.000 0.473 227 N N 3.868 122.592 118.700 0.041 0.000 2.475 227 N HA 0.017 4.758 4.740 0.001 0.000 0.267 227 N C -0.562 174.970 175.510 0.037 0.000 1.169 227 N CA 0.067 53.138 53.050 0.034 0.000 0.947 227 N CB 0.516 39.026 38.487 0.037 0.000 1.061 227 N HN 0.597 nan 8.380 nan 0.000 0.466 228 E N 1.057 121.275 120.200 0.030 0.000 2.214 228 E HA 0.550 4.900 4.350 0.001 0.000 0.274 228 E C 0.353 176.968 176.600 0.025 0.000 0.977 228 E CA -0.705 55.713 56.400 0.030 0.000 0.827 228 E CB 1.068 30.785 29.700 0.027 0.000 1.130 228 E HN 0.740 nan 8.360 nan 0.000 0.394 229 G N 2.047 110.862 108.800 0.026 0.000 3.085 229 G HA2 -0.339 3.622 3.960 0.001 0.000 0.455 229 G HA3 -0.339 3.622 3.960 0.001 0.000 0.455 229 G C -0.353 174.559 174.900 0.021 0.000 1.592 229 G CA 0.483 45.596 45.100 0.022 0.000 1.083 229 G HN 0.892 nan 8.290 nan 0.000 0.574 230 E N -0.534 119.677 120.200 0.018 0.000 7.199 230 E HA -0.150 4.201 4.350 0.001 0.000 0.263 230 E C -0.030 176.582 176.600 0.020 0.000 1.009 230 E CA 0.957 57.366 56.400 0.015 0.000 1.473 230 E CB -0.591 29.115 29.700 0.011 0.000 0.927 230 E HN 0.674 nan 8.360 nan 0.000 0.276 231 E N 4.022 124.236 120.200 0.022 0.000 2.152 231 E HA 0.097 4.448 4.350 0.001 0.000 0.285 231 E C 0.243 176.855 176.600 0.021 0.000 1.043 231 E CA -0.665 55.754 56.400 0.032 0.000 0.839 231 E CB 1.006 30.729 29.700 0.038 0.000 1.069 231 E HN 0.327 nan 8.360 nan 0.000 0.399 232 Q N 0.813 120.626 119.800 0.022 0.000 2.584 232 Q HA 0.072 4.412 4.340 0.001 0.000 0.218 232 Q C 0.562 176.508 176.000 -0.090 0.000 1.079 232 Q CA 0.236 56.011 55.803 -0.048 0.000 1.008 232 Q CB 1.291 29.997 28.738 -0.053 0.000 1.267 232 Q HN 0.602 nan 8.270 nan 0.000 0.586 233 S N -0.927 114.592 115.700 -0.302 0.000 2.474 233 S HA -0.002 4.469 4.470 0.001 0.000 0.223 233 S C -0.840 173.534 174.600 -0.376 0.000 0.880 233 S CA -0.238 57.794 58.200 -0.280 0.000 1.579 233 S CB 0.270 63.441 63.200 -0.049 0.000 1.264 233 S HN 0.512 nan 8.310 nan 0.000 0.616 234 D N 2.741 122.885 120.400 -0.428 0.000 2.856 234 D HA 0.134 4.775 4.640 0.001 0.000 0.242 234 D C -0.196 175.959 176.300 -0.243 0.000 1.226 234 D CA -0.042 53.816 54.000 -0.237 0.000 0.855 234 D CB -0.397 40.319 40.800 -0.139 0.000 1.065 234 D HN 0.558 nan 8.370 nan 0.000 0.462 235 H N 0.917 119.994 119.070 0.012 0.000 2.764 235 H HA 0.190 4.747 4.556 0.001 0.000 0.341 235 H C 0.203 175.429 175.328 -0.170 0.000 1.072 235 H CA -0.399 55.582 56.048 -0.113 0.000 1.444 235 H CB 1.386 31.069 29.762 -0.131 0.000 1.458 235 H HN 0.091 nan 8.280 nan 0.000 0.572 236 L N 3.956 125.069 121.223 -0.184 0.000 2.313 236 L HA 0.383 4.724 4.340 0.001 0.000 0.283 236 L C -1.446 175.217 176.870 -0.345 0.000 1.013 236 L CA -0.416 54.344 54.840 -0.132 0.000 0.816 236 L CB 0.499 42.542 42.059 -0.027 0.000 1.236 236 L HN 0.304 nan 8.230 nan 0.000 0.419 237 F N 5.780 125.788 119.950 0.096 0.000 2.449 237 F HA 0.567 5.094 4.527 0.001 0.000 0.342 237 F C -0.440 175.305 175.800 -0.091 0.000 1.127 237 F CA -0.514 57.535 58.000 0.083 0.000 0.975 237 F CB 1.372 40.421 39.000 0.082 0.000 1.146 237 F HN 0.225 nan 8.300 nan 0.000 0.444 238 L N 2.832 124.069 121.223 0.024 0.000 2.329 238 L HA 0.711 5.051 4.340 0.001 0.000 0.279 238 L C 0.005 176.585 176.870 -0.483 0.000 1.014 238 L CA -0.508 54.180 54.840 -0.253 0.000 0.814 238 L CB 2.140 44.106 42.059 -0.155 0.000 1.257 238 L HN 0.562 nan 8.230 nan 0.000 0.424 239 T N -0.881 113.263 114.554 -0.683 0.000 2.912 239 T HA 0.311 4.662 4.350 0.001 0.000 0.299 239 T C 0.655 175.020 174.700 -0.557 0.000 1.052 239 T CA -0.196 61.548 62.100 -0.593 0.000 0.996 239 T CB 1.516 69.970 68.868 -0.690 0.000 1.070 239 T HN 0.762 nan 8.240 nan 0.000 0.465 240 T N 0.874 115.202 114.554 -0.377 0.000 3.107 240 T HA 0.388 4.739 4.350 0.001 0.000 0.249 240 T C 1.034 175.644 174.700 -0.150 0.000 1.096 240 T CA 0.291 62.224 62.100 -0.278 0.000 1.012 240 T CB 0.039 68.769 68.868 -0.230 0.000 0.977 240 T HN 0.647 nan 8.240 nan 0.000 0.527 241 G N 0.893 109.621 108.800 -0.120 0.000 3.008 241 G HA2 0.560 4.521 3.960 0.001 0.000 0.181 241 G HA3 0.560 4.521 3.960 0.001 0.000 0.181 241 G C -1.124 173.746 174.900 -0.050 0.000 1.309 241 G CA -1.251 43.820 45.100 -0.048 0.000 1.009 241 G HN 0.338 nan 8.290 nan 0.000 0.584 242 K N 0.393 120.789 120.400 -0.006 0.000 2.312 242 K HA 0.275 4.595 4.320 0.001 0.000 0.287 242 K C 1.128 177.737 176.600 0.016 0.000 1.062 242 K CA -0.250 56.036 56.287 -0.003 0.000 0.934 242 K CB 2.008 34.514 32.500 0.010 0.000 1.027 242 K HN 0.294 nan 8.250 nan 0.000 0.478 243 I N 2.141 122.703 120.570 -0.013 0.000 2.286 243 I HA -0.255 3.916 4.170 0.001 0.000 0.248 243 I C 2.258 178.406 176.117 0.052 0.000 1.115 243 I CA 1.475 62.776 61.300 0.003 0.000 1.392 243 I CB -0.471 37.510 38.000 -0.032 0.000 1.065 243 I HN 0.952 nan 8.210 nan 0.000 0.418 244 G N 1.354 110.167 108.800 0.023 0.000 2.514 244 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 244 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 244 G C 1.699 176.606 174.900 0.012 0.000 1.198 244 G CA 0.644 45.751 45.100 0.012 0.000 0.780 244 G HN 0.242 nan 8.290 nan 0.000 0.565 245 L N -0.933 120.302 121.223 0.020 0.000 1.956 245 L HA -0.120 4.221 4.340 0.001 0.000 0.216 245 L C 2.580 179.436 176.870 -0.023 0.000 1.073 245 L CA 1.765 56.604 54.840 -0.000 0.000 0.762 245 L CB -0.513 41.559 42.059 0.021 0.000 0.889 245 L HN 0.257 nan 8.230 nan 0.000 0.433 246 F N 0.675 120.554 119.950 -0.119 0.000 2.045 246 F HA -0.378 4.149 4.527 0.001 0.000 0.297 246 F C 2.664 178.335 175.800 -0.215 0.000 1.114 246 F CA 2.032 59.935 58.000 -0.162 0.000 1.207 246 F CB -0.191 38.739 39.000 -0.115 0.000 0.964 246 F HN -0.079 nan 8.300 nan 0.000 0.486 247 K N -0.260 120.185 120.400 0.076 0.000 2.103 247 K HA -0.262 4.059 4.320 0.001 0.000 0.207 247 K C 2.153 178.657 176.600 -0.161 0.000 1.048 247 K CA 1.842 58.100 56.287 -0.049 0.000 0.930 247 K CB -0.344 32.154 32.500 -0.004 0.000 0.716 247 K HN 0.505 nan 8.250 nan 0.000 0.444 248 E N 1.025 121.143 120.200 -0.136 0.000 2.015 248 E HA -0.160 4.191 4.350 0.001 0.000 0.191 248 E C 2.030 178.491 176.600 -0.232 0.000 0.991 248 E CA 0.927 57.241 56.400 -0.143 0.000 0.802 248 E CB -0.052 29.596 29.700 -0.086 0.000 0.759 248 E HN 0.191 nan 8.360 nan 0.000 0.447 249 I N 1.268 121.656 120.570 -0.304 0.000 2.264 249 I HA -0.278 3.893 4.170 0.001 0.000 0.248 249 I C 2.604 178.201 176.117 -0.867 0.000 1.111 249 I CA 1.005 62.030 61.300 -0.458 0.000 1.382 249 I CB -0.376 37.342 38.000 -0.469 0.000 1.060 249 I HN 0.253 nan 8.210 nan 0.000 0.418 250 A N -0.320 121.970 122.820 -0.883 0.000 1.902 250 A HA -0.234 4.087 4.320 0.001 0.000 0.217 250 A C 2.502 179.754 177.584 -0.554 0.000 1.181 250 A CA 2.269 53.720 52.037 -0.977 0.000 0.623 250 A CB -0.711 17.836 19.000 -0.755 0.000 0.818 250 A HN 0.401 nan 8.150 nan 0.000 0.443 251 S N -0.528 114.964 115.700 -0.346 0.000 2.345 251 S HA -0.119 4.352 4.470 0.001 0.000 0.219 251 S C 1.948 176.485 174.600 -0.106 0.000 1.031 251 S CA 1.466 59.545 58.200 -0.202 0.000 0.984 251 S CB -0.316 62.782 63.200 -0.171 0.000 0.874 251 S HN 0.565 nan 8.310 nan 0.000 0.451 252 K N -0.057 120.295 120.400 -0.080 0.000 2.360 252 K HA -0.114 4.207 4.320 0.001 0.000 0.201 252 K C 1.544 178.307 176.600 0.272 0.000 1.046 252 K CA 1.398 57.724 56.287 0.065 0.000 0.940 252 K CB -0.140 32.395 32.500 0.059 0.000 0.748 252 K HN 0.767 nan 8.250 nan 0.000 0.465 253 W N -1.066 120.261 121.300 0.046 0.000 2.975 253 W HA 0.280 4.941 4.660 0.002 0.000 0.316 253 W C 0.813 177.317 176.519 -0.025 0.000 1.131 253 W CA -0.636 56.679 57.345 -0.049 0.000 1.624 253 W CB -0.305 29.024 29.460 -0.218 0.000 1.038 253 W HN -0.035 nan 8.180 nan 0.000 0.571 254 F N 0.329 120.502 119.950 0.370 0.000 1.884 254 F HA 0.641 5.169 4.527 0.001 0.000 0.227 254 F C 0.489 176.315 175.800 0.044 0.000 1.266 254 F CA 0.859 58.978 58.000 0.198 0.000 1.259 254 F CB 0.550 39.715 39.000 0.275 0.000 1.995 254 F HN -0.005 nan 8.300 nan 0.000 0.134 255 G N 0.385 108.886 108.800 -0.497 0.000 2.315 255 G HA2 0.450 4.411 3.960 0.001 0.000 0.294 255 G HA3 0.450 4.411 3.960 0.001 0.000 0.294 255 G C -1.580 173.181 174.900 -0.232 0.000 1.300 255 G CA -0.088 44.681 45.100 -0.551 0.000 0.843 255 G HN 0.520 nan 8.290 nan 0.000 0.527 256 Q N -1.419 118.263 119.800 -0.196 0.000 0.592 256 Q HA -0.184 4.157 4.340 0.001 0.000 0.379 256 Q C -2.392 173.506 176.000 -0.171 0.000 1.075 256 Q CA 1.444 57.180 55.803 -0.112 0.000 0.308 256 Q CB -1.292 27.436 28.738 -0.017 0.000 5.523 256 Q HN 0.618 nan 8.270 nan 0.000 0.358 257 P HA 0.382 nan 4.420 nan 0.000 0.286 257 P C 0.389 177.655 177.300 -0.055 0.000 1.292 257 P CA -0.336 62.631 63.100 -0.222 0.000 0.842 257 P CB 0.576 31.843 31.700 -0.722 0.000 1.207 258 I N -0.942 119.650 120.570 0.037 0.000 2.685 258 I HA 0.085 4.255 4.170 0.001 0.000 0.251 258 I C 1.484 177.659 176.117 0.097 0.000 1.102 258 I CA 0.617 61.952 61.300 0.058 0.000 1.442 258 I CB -0.208 37.830 38.000 0.064 0.000 1.194 258 I HN 0.351 nan 8.210 nan 0.000 0.448 259 E N 3.234 123.539 120.200 0.175 0.000 1.852 259 E HA 0.047 4.397 4.350 0.001 0.000 0.276 259 E C -0.478 176.264 176.600 0.238 0.000 1.163 259 E CA -0.092 56.417 56.400 0.182 0.000 1.117 259 E CB -0.329 29.479 29.700 0.180 0.000 1.124 259 E HN 0.295 nan 8.360 nan 0.000 0.458 260 N N 2.480 121.260 118.700 0.135 0.000 2.372 260 N HA 0.314 5.055 4.740 0.001 0.000 0.291 260 N C -1.464 174.039 175.510 -0.011 0.000 1.024 260 N CA -0.610 52.481 53.050 0.069 0.000 0.873 260 N CB 1.429 39.926 38.487 0.017 0.000 1.206 260 N HN 0.037 nan 8.380 nan 0.000 0.486 261 V N 3.278 123.155 119.914 -0.062 0.000 2.638 261 V HA 0.291 4.411 4.120 0.001 0.000 0.306 261 V C -0.089 175.906 176.094 -0.165 0.000 1.052 261 V CA -0.884 61.376 62.300 -0.068 0.000 0.885 261 V CB 1.748 33.573 31.823 0.003 0.000 0.999 261 V HN 0.628 nan 8.190 nan 0.000 0.424 262 K N 3.961 124.280 120.400 -0.134 0.000 2.185 262 K HA 0.456 4.776 4.320 0.001 0.000 0.271 262 K C -0.631 175.921 176.600 -0.081 0.000 1.013 262 K CA 0.060 56.241 56.287 -0.177 0.000 0.943 262 K CB 0.964 33.400 32.500 -0.107 0.000 0.998 262 K HN 1.057 nan 8.250 nan 0.000 0.468 263 H N -0.271 118.708 119.070 -0.152 0.000 2.948 263 H HA 0.533 5.090 4.556 0.001 0.000 0.315 263 H C -1.038 174.155 175.328 -0.225 0.000 1.360 263 H CA -1.086 54.873 56.048 -0.148 0.000 1.125 263 H CB 0.049 29.729 29.762 -0.137 0.000 1.844 263 H HN 0.338 nan 8.280 nan 0.000 0.529 264 I N -1.515 119.108 120.570 0.088 0.000 3.002 264 I HA 0.548 4.718 4.170 0.001 0.000 0.310 264 I C -0.591 175.445 176.117 -0.135 0.000 1.087 264 I CA -0.946 60.325 61.300 -0.048 0.000 1.017 264 I CB 1.765 39.762 38.000 -0.005 0.000 1.226 264 I HN 0.536 nan 8.210 nan 0.000 0.443 265 H N 3.236 122.313 119.070 0.012 0.000 2.467 265 H HA 0.601 5.158 4.556 0.001 0.000 0.326 265 H C -0.337 175.014 175.328 0.038 0.000 1.094 265 H CA -0.626 55.433 56.048 0.018 0.000 1.253 265 H CB 1.608 31.387 29.762 0.029 0.000 1.439 265 H HN 0.462 nan 8.280 nan 0.000 0.479 266 L N 1.543 122.879 121.223 0.189 0.000 2.488 266 L HA 0.217 4.558 4.340 0.001 0.000 0.249 266 L C 0.797 177.723 176.870 0.093 0.000 1.151 266 L CA -0.391 54.513 54.840 0.107 0.000 0.806 266 L CB 0.416 42.519 42.059 0.074 0.000 1.261 266 L HN 0.663 nan 8.230 nan 0.000 0.484 267 E N 0.000 120.237 120.200 0.062 0.000 2.725 267 E HA 0.000 4.351 4.350 0.001 0.000 0.291 267 E CA 0.000 56.431 56.400 0.051 0.000 0.976 267 E CB 0.000 29.729 29.700 0.048 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440