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 3fok_1_G DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.309 177.300 0.014 0.000 1.155 3 P CA 0.000 63.107 63.100 0.012 0.000 0.800 3 P CB 0.000 31.703 31.700 0.006 0.000 0.726 4 P HA 0.374 nan 4.420 nan 0.000 0.286 4 P C 0.999 178.301 177.300 0.004 0.000 1.261 4 P CA -0.641 62.476 63.100 0.028 0.000 0.821 4 P CB 1.617 33.353 31.700 0.060 0.000 1.013 5 I N 0.675 121.243 120.570 -0.004 0.000 2.361 5 I HA -0.089 4.081 4.170 0.000 0.000 0.251 5 I C 1.205 177.279 176.117 -0.071 0.000 1.133 5 I CA 1.099 62.380 61.300 -0.031 0.000 1.413 5 I CB -0.591 37.391 38.000 -0.030 0.000 1.073 5 I HN 0.316 nan 8.210 nan 0.000 0.424 6 I N 0.957 121.473 120.570 -0.089 0.000 2.382 6 I HA 0.132 4.302 4.170 0.000 0.000 0.286 6 I C 0.411 176.441 176.117 -0.145 0.000 1.002 6 I CA -0.443 60.718 61.300 -0.232 0.000 1.135 6 I CB 1.630 39.317 38.000 -0.522 0.000 1.288 6 I HN -0.021 nan 8.210 nan 0.000 0.448 7 S N 6.698 122.324 115.700 -0.123 0.000 2.586 7 S HA 0.401 4.871 4.470 0.000 0.000 0.274 7 S C -1.506 173.121 174.600 0.045 0.000 1.281 7 S CA -1.221 56.971 58.200 -0.014 0.000 1.035 7 S CB 1.258 64.448 63.200 -0.017 0.000 0.962 7 S HN 0.477 nan 8.310 nan 0.000 0.512 8 P HA -0.163 nan 4.420 nan 0.000 0.218 8 P C 0.773 178.157 177.300 0.141 0.000 1.146 8 P CA 1.328 64.554 63.100 0.209 0.000 0.813 8 P CB 0.082 31.846 31.700 0.107 0.000 0.778 9 E N -0.020 120.219 120.200 0.065 0.000 2.077 9 E HA -0.098 4.252 4.350 0.000 0.000 0.193 9 E C 2.390 179.011 176.600 0.035 0.000 0.989 9 E CA 1.389 57.815 56.400 0.042 0.000 0.800 9 E CB -0.850 28.860 29.700 0.016 0.000 0.746 9 E HN 0.192 nan 8.360 nan 0.000 0.452 10 S N -0.240 115.451 115.700 -0.016 0.000 2.383 10 S HA -0.080 4.390 4.470 0.000 0.000 0.227 10 S C 1.484 176.059 174.600 -0.042 0.000 1.026 10 S CA 0.706 58.857 58.200 -0.082 0.000 0.981 10 S CB -0.229 62.850 63.200 -0.201 0.000 0.818 10 S HN 0.170 nan 8.310 nan 0.000 0.472 11 F N 1.738 121.727 119.950 0.064 0.000 2.206 11 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 11 F C 2.409 178.269 175.800 0.100 0.000 1.090 11 F CA 0.998 59.069 58.000 0.119 0.000 1.323 11 F CB -0.651 38.453 39.000 0.172 0.000 1.028 11 F HN 0.140 nan 8.300 nan 0.000 0.492 12 E N 0.630 120.978 120.200 0.247 0.000 2.118 12 E HA -0.180 4.170 4.350 0.000 0.000 0.195 12 E C 2.138 178.806 176.600 0.113 0.000 0.992 12 E CA 1.473 57.961 56.400 0.146 0.000 0.804 12 E CB -0.392 29.362 29.700 0.090 0.000 0.741 12 E HN 0.233 nan 8.360 nan 0.000 0.458 13 A N 0.354 123.229 122.820 0.092 0.000 1.898 13 A HA -0.070 4.250 4.320 0.000 0.000 0.216 13 A C 2.183 179.811 177.584 0.074 0.000 1.181 13 A CA 1.330 53.404 52.037 0.061 0.000 0.620 13 A CB -0.796 18.223 19.000 0.031 0.000 0.819 13 A HN 0.387 nan 8.150 nan 0.000 0.442 14 L N 0.065 121.350 121.223 0.102 0.000 2.012 14 L HA -0.175 4.165 4.340 0.000 0.000 0.210 14 L C 2.448 179.388 176.870 0.116 0.000 1.073 14 L CA 2.060 56.967 54.840 0.111 0.000 0.748 14 L CB -0.588 41.574 42.059 0.172 0.000 0.891 14 L HN 0.341 nan 8.230 nan 0.000 0.431 15 R N -0.676 119.914 120.500 0.151 0.000 2.073 15 R HA -0.124 4.216 4.340 0.000 0.000 0.234 15 R C 1.484 177.833 176.300 0.082 0.000 1.134 15 R CA 0.872 57.045 56.100 0.122 0.000 0.952 15 R CB -0.371 30.015 30.300 0.143 0.000 0.850 15 R HN 0.353 nan 8.270 nan 0.000 0.433 19 A N 0.988 123.829 122.820 0.036 0.000 1.872 19 A HA 0.131 4.451 4.320 0.000 0.000 0.214 19 A C 2.008 179.607 177.584 0.025 0.000 1.187 19 A CA 1.960 54.015 52.037 0.030 0.000 0.614 19 A CB -0.414 18.606 19.000 0.033 0.000 0.826 19 A HN 0.377 nan 8.150 nan 0.000 0.442 20 A N -1.337 121.499 122.820 0.027 0.000 2.044 20 A HA 0.254 4.574 4.320 0.000 0.000 0.213 20 A C 0.822 178.419 177.584 0.021 0.000 1.169 20 A CA 0.728 52.779 52.037 0.023 0.000 0.724 20 A CB 0.109 19.122 19.000 0.023 0.000 0.840 20 A HN 0.471 nan 8.150 nan 0.000 0.463 21 E N -0.331 119.883 120.200 0.024 0.000 3.544 21 E HA 0.121 4.471 4.350 0.000 0.000 0.264 21 E C -2.088 174.528 176.600 0.027 0.000 1.225 21 E CA -1.311 55.103 56.400 0.023 0.000 1.045 21 E CB 1.051 30.765 29.700 0.022 0.000 1.338 21 E HN 0.280 nan 8.360 nan 0.000 0.395 22 P HA -0.237 nan 4.420 nan 0.000 0.217 22 P C 0.903 178.222 177.300 0.032 0.000 1.151 22 P CA 1.354 64.471 63.100 0.028 0.000 0.849 22 P CB -0.330 31.383 31.700 0.022 0.000 0.787 26 A N 0.192 123.089 122.820 0.129 0.000 1.933 26 A HA -0.215 4.105 4.320 0.000 0.000 0.218 26 A C 1.878 179.543 177.584 0.134 0.000 1.175 26 A CA 2.459 54.570 52.037 0.123 0.000 0.628 26 A CB -0.353 18.672 19.000 0.042 0.000 0.814 26 A HN 0.699 nan 8.150 nan 0.000 0.444 27 E N -0.411 119.845 120.200 0.095 0.000 2.051 27 E HA -0.189 4.161 4.350 0.000 0.000 0.192 27 E C 2.269 178.926 176.600 0.095 0.000 0.991 27 E CA 1.114 57.560 56.400 0.078 0.000 0.799 27 E CB -0.082 29.648 29.700 0.051 0.000 0.748 27 E HN 0.559 nan 8.360 nan 0.000 0.449 28 R N -0.712 119.844 120.500 0.094 0.000 2.152 28 R HA -0.119 4.221 4.340 0.000 0.000 0.232 28 R C 2.146 178.506 176.300 0.100 0.000 1.117 28 R CA 1.038 57.179 56.100 0.067 0.000 0.981 28 R CB -0.242 30.078 30.300 0.032 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.650 121.609 119.950 0.014 0.000 2.146 29 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 29 F C 1.666 177.473 175.800 0.012 0.000 1.096 29 F CA 1.511 59.521 58.000 0.017 0.000 1.275 29 F CB 0.090 39.108 39.000 0.030 0.000 1.008 29 F HN -0.179 nan 8.300 nan 0.000 0.480 30 K N -0.597 119.978 120.400 0.292 0.000 2.296 30 K HA -0.070 4.250 4.320 0.000 0.000 0.200 30 K C 1.695 178.360 176.600 0.108 0.000 1.048 30 K CA 0.738 57.126 56.287 0.167 0.000 0.966 30 K CB -0.153 32.400 32.500 0.087 0.000 0.754 30 K HN 0.364 nan 8.250 nan 0.000 0.466 31 Q N 0.792 120.645 119.800 0.089 0.000 2.444 31 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 31 Q C 0.214 176.236 176.000 0.037 0.000 0.948 31 Q CA -0.071 55.761 55.803 0.050 0.000 0.946 31 Q CB 0.271 29.030 28.738 0.036 0.000 1.027 31 Q HN 0.145 nan 8.270 nan 0.000 0.513 32 R N 1.659 122.189 120.500 0.049 0.000 2.585 32 R HA 0.003 4.343 4.340 0.000 0.000 0.275 32 R C -0.508 175.803 176.300 0.019 0.000 1.018 32 R CA -0.007 56.102 56.100 0.015 0.000 1.072 32 R CB 0.522 30.828 30.300 0.010 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.366 124.866 120.500 -0.001 0.000 2.296 33 R HA 0.073 4.413 4.340 0.000 0.000 0.323 33 R C -0.200 176.103 176.300 0.005 0.000 1.067 33 R CA 0.102 56.204 56.100 0.002 0.000 0.946 33 R CB 0.789 31.085 30.300 -0.006 0.000 0.991 33 R HN 0.552 nan 8.270 nan 0.000 0.448 34 K N 3.012 123.421 120.400 0.015 0.000 2.090 34 K HA 0.395 4.715 4.320 0.000 0.000 0.249 34 K C 0.312 176.919 176.600 0.013 0.000 0.995 34 K CA -0.639 55.658 56.287 0.017 0.000 0.914 34 K CB 1.261 33.777 32.500 0.026 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.381 120.128 120.500 0.015 0.000 2.855 35 R HA 0.361 4.701 4.340 0.000 0.000 0.266 35 R C -0.845 175.468 176.300 0.023 0.000 1.034 35 R CA -1.118 54.992 56.100 0.016 0.000 0.944 35 R CB 0.730 31.038 30.300 0.014 0.000 1.219 35 R HN 0.273 nan 8.270 nan 0.000 0.474 36 E N 0.926 121.143 120.200 0.028 0.000 2.404 36 E HA -0.022 4.328 4.350 0.000 0.000 0.261 36 E C 0.642 177.270 176.600 0.046 0.000 1.074 36 E CA -0.087 56.334 56.400 0.035 0.000 0.917 36 E CB 1.059 30.783 29.700 0.040 0.000 0.965 36 E HN 0.565 nan 8.360 nan 0.000 0.433 37 L N 1.928 123.180 121.223 0.048 0.000 1.976 37 L HA -0.083 4.257 4.340 0.000 0.000 0.209 37 L C 0.701 177.632 176.870 0.101 0.000 1.071 37 L CA 1.316 56.192 54.840 0.061 0.000 0.746 37 L CB 0.083 42.164 42.059 0.038 0.000 0.890 37 L HN 0.356 nan 8.230 nan 0.000 0.432 38 L N -0.298 120.995 121.223 0.117 0.000 2.289 38 L HA 0.358 4.698 4.340 0.000 0.000 0.285 38 L C 0.683 177.622 176.870 0.114 0.000 1.049 38 L CA -0.544 54.382 54.840 0.142 0.000 0.804 38 L CB 1.331 43.487 42.059 0.162 0.000 1.195 38 L HN 0.060 nan 8.230 nan 0.000 0.428 39 G N 1.275 110.154 108.800 0.132 0.000 2.494 39 G HA2 0.134 4.094 3.960 0.000 0.000 0.270 39 G HA3 0.134 4.094 3.960 0.000 0.000 0.270 39 G C 0.484 175.442 174.900 0.097 0.000 1.423 39 G CA -0.181 44.984 45.100 0.109 0.000 1.055 39 G HN 0.692 nan 8.290 nan 0.000 0.536 40 E N 0.176 120.426 120.200 0.083 0.000 2.110 40 E HA -0.076 4.274 4.350 0.000 0.000 0.193 40 E C 1.963 178.610 176.600 0.078 0.000 0.988 40 E CA 1.443 57.883 56.400 0.068 0.000 0.804 40 E CB 0.031 29.762 29.700 0.053 0.000 0.745 40 E HN 0.605 nan 8.360 nan 0.000 0.458 41 D N -0.931 119.536 120.400 0.111 0.000 2.340 41 D HA 0.040 4.680 4.640 0.000 0.000 0.220 41 D C 1.191 177.541 176.300 0.085 0.000 1.039 41 D CA 0.704 54.765 54.000 0.101 0.000 0.866 41 D CB -0.133 40.751 40.800 0.140 0.000 0.913 41 D HN 0.199 nan 8.370 nan 0.000 0.523 42 G N 0.359 109.219 108.800 0.100 0.000 2.180 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 42 G C 0.253 175.215 174.900 0.103 0.000 0.989 42 G CA 0.736 45.895 45.100 0.098 0.000 0.692 42 G HN 0.441 nan 8.290 nan 0.000 0.526 43 K N -1.105 119.342 120.400 0.077 0.000 2.123 43 K HA 0.884 5.204 4.320 0.000 0.000 0.248 43 K C -0.346 176.291 176.600 0.061 0.000 0.969 43 K CA -0.880 55.401 56.287 -0.008 0.000 0.882 43 K CB 1.577 33.934 32.500 -0.239 0.000 1.080 43 K HN 0.176 nan 8.250 nan 0.000 0.441 44 L N 1.908 123.168 121.223 0.061 0.000 2.431 44 L HA 0.562 4.902 4.340 0.000 0.000 0.266 44 L C -1.892 175.087 176.870 0.181 0.000 0.978 44 L CA -0.554 54.374 54.840 0.147 0.000 0.822 44 L CB 1.527 43.667 42.059 0.135 0.000 1.310 44 L HN 0.516 nan 8.230 nan 0.000 0.409 45 F N 6.271 126.257 119.950 0.059 0.000 2.553 45 F HA 0.692 5.219 4.527 0.000 0.000 0.335 45 F C -1.373 174.437 175.800 0.016 0.000 1.148 45 F CA -1.321 56.701 58.000 0.038 0.000 0.963 45 F CB 0.940 40.014 39.000 0.124 0.000 1.217 45 F HN 0.278 nan 8.300 nan 0.000 0.441 46 I N 6.396 126.904 120.570 -0.103 0.000 2.509 46 I HA 0.434 4.604 4.170 0.000 0.000 0.293 46 I C -0.928 175.009 176.117 -0.299 0.000 1.020 46 I CA -1.235 59.893 61.300 -0.287 0.000 1.088 46 I CB 2.242 40.121 38.000 -0.203 0.000 1.267 46 I HN 0.220 nan 8.210 nan 0.000 0.430 47 V N 5.018 124.734 119.914 -0.330 0.000 2.407 47 V HA 0.600 4.720 4.120 0.000 0.000 0.278 47 V C 0.449 176.502 176.094 -0.069 0.000 1.037 47 V CA -0.548 61.646 62.300 -0.177 0.000 0.900 47 V CB 1.234 32.947 31.823 -0.184 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.794 126.625 122.820 0.017 0.000 2.306 48 A HA 0.862 5.182 4.320 0.000 0.000 0.314 48 A C 0.425 178.125 177.584 0.192 0.000 1.164 48 A CA 0.016 52.091 52.037 0.064 0.000 0.822 48 A CB 1.313 20.345 19.000 0.054 0.000 1.130 48 A HN 1.594 nan 8.150 nan 0.000 0.496 49 A N 2.187 125.101 122.820 0.156 0.000 2.958 49 A HA 0.425 4.745 4.320 0.000 0.000 0.214 49 A C -0.007 177.684 177.584 0.179 0.000 0.902 49 A CA 0.281 52.468 52.037 0.250 0.000 1.136 49 A CB 0.000 19.090 19.000 0.149 0.000 1.250 49 A HN 0.756 nan 8.150 nan 0.000 0.497 50 D N -1.394 119.018 120.400 0.019 0.000 2.368 50 D HA 0.055 4.695 4.640 0.000 0.000 0.218 50 D C 0.724 176.971 176.300 -0.087 0.000 1.112 50 D CA 0.141 54.112 54.000 -0.048 0.000 0.834 50 D CB -0.467 40.278 40.800 -0.092 0.000 0.953 50 D HN 0.527 nan 8.370 nan 0.000 0.505 51 H N 0.992 120.069 119.070 0.011 0.000 2.326 51 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 51 H C -0.754 174.569 175.328 -0.009 0.000 1.081 51 H CA 1.276 57.323 56.048 -0.001 0.000 1.334 51 H CB -1.783 27.977 29.762 -0.004 0.000 1.385 51 H HN 0.245 nan 8.280 nan 0.000 0.504 52 P HA -0.228 nan 4.420 nan 0.000 0.215 52 P C 1.464 178.785 177.300 0.035 0.000 1.163 52 P CA 2.226 65.362 63.100 0.062 0.000 0.894 52 P CB -0.178 31.552 31.700 0.050 0.000 0.791 53 A N -0.703 122.133 122.820 0.027 0.000 2.131 53 A HA -0.203 4.117 4.320 0.000 0.000 0.220 53 A C 2.204 179.793 177.584 0.009 0.000 1.158 53 A CA 1.333 53.376 52.037 0.010 0.000 0.665 53 A CB -1.101 17.897 19.000 -0.002 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.143 119.363 120.500 0.009 0.000 2.359 54 R HA 0.242 4.582 4.340 0.000 0.000 0.231 54 R C 0.999 177.303 176.300 0.007 0.000 0.913 54 R CA 0.690 56.792 56.100 0.003 0.000 1.075 54 R CB -0.228 30.063 30.300 -0.015 0.000 1.087 54 R HN 0.662 nan 8.270 nan 0.000 0.515 55 G N -0.014 108.793 108.800 0.013 0.000 2.160 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 55 G C -0.163 174.737 174.900 -0.001 0.000 1.022 55 G CA 0.199 45.302 45.100 0.005 0.000 0.741 55 G HN 0.445 nan 8.290 nan 0.000 0.508 56 A N 0.286 123.114 122.820 0.014 0.000 2.508 56 A HA 0.717 5.037 4.320 0.000 0.000 0.336 56 A C 0.903 178.487 177.584 -0.001 0.000 1.360 56 A CA -0.482 51.560 52.037 0.010 0.000 0.841 56 A CB 0.315 19.337 19.000 0.037 0.000 1.136 56 A HN 0.451 nan 8.150 nan 0.000 0.489 57 L N 0.964 122.165 121.223 -0.037 0.000 2.607 57 L HA 0.239 4.579 4.340 0.000 0.000 0.228 57 L C 1.431 178.220 176.870 -0.134 0.000 1.123 57 L CA 0.738 55.531 54.840 -0.078 0.000 0.890 57 L CB -1.654 40.367 42.059 -0.063 0.000 1.103 57 L HN 0.686 nan 8.230 nan 0.000 0.468 58 A N -0.303 122.451 122.820 -0.109 0.000 2.332 58 A HA 0.475 4.795 4.320 0.000 0.000 0.258 58 A C 1.057 178.546 177.584 -0.157 0.000 1.087 58 A CA 0.013 51.977 52.037 -0.122 0.000 0.802 58 A CB 1.299 20.252 19.000 -0.078 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N -0.007 119.820 119.914 -0.145 0.000 3.180 59 V HA 0.367 4.487 4.120 0.000 0.000 0.246 59 V C 1.314 177.368 176.094 -0.067 0.000 1.545 59 V CA 0.740 62.965 62.300 -0.125 0.000 1.138 59 V CB 0.474 32.192 31.823 -0.174 0.000 0.978 59 V HN 1.411 nan 8.190 nan 0.000 0.437 60 G N -0.378 108.384 108.800 -0.063 0.000 4.378 60 G HA2 0.053 4.013 3.960 0.000 0.000 0.191 60 G HA3 0.053 4.013 3.960 0.000 0.000 0.191 60 G C -0.562 174.315 174.900 -0.038 0.000 0.748 60 G CA 0.448 45.526 45.100 -0.037 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.862 121.230 120.400 -0.054 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.489 176.749 176.300 -0.068 0.000 1.080 61 D CA -0.545 53.424 54.000 -0.051 0.000 0.836 61 D CB 0.986 41.756 40.800 -0.051 0.000 1.125 61 D HN -0.088 nan 8.370 nan 0.000 0.525 62 N N 3.321 121.990 118.700 -0.051 0.000 2.038 62 N HA -0.172 4.568 4.740 0.000 0.000 0.192 62 N C 1.514 176.990 175.510 -0.055 0.000 1.080 62 N CA 1.445 54.465 53.050 -0.051 0.000 0.867 62 N CB -0.270 38.196 38.487 -0.036 0.000 1.055 62 N HN 0.713 nan 8.380 nan 0.000 0.430 63 E N 0.594 120.770 120.200 -0.039 0.000 2.017 63 E HA -0.207 4.143 4.350 0.000 0.000 0.220 63 E C 1.433 178.007 176.600 -0.043 0.000 1.032 63 E CA 1.653 58.033 56.400 -0.034 0.000 0.888 63 E CB -1.459 28.229 29.700 -0.021 0.000 0.801 63 E HN 0.480 nan 8.360 nan 0.000 0.503 64 T N 0.701 115.234 114.554 -0.036 0.000 2.533 64 T HA 0.297 4.647 4.350 0.000 0.000 0.366 64 T C 0.710 175.358 174.700 -0.088 0.000 1.055 64 T CA 1.432 63.510 62.100 -0.035 0.000 1.043 64 T CB -0.490 68.370 68.868 -0.014 0.000 1.044 64 T HN 1.222 nan 8.240 nan 0.000 0.535 68 N N 0.305 119.029 118.700 0.040 0.000 2.439 68 N HA 0.328 5.068 4.740 0.000 0.000 0.243 68 N C 0.845 176.386 175.510 0.052 0.000 1.088 68 N CA -0.299 52.788 53.050 0.063 0.000 0.940 68 N CB 0.717 39.254 38.487 0.082 0.000 1.180 68 N HN 0.298 nan 8.380 nan 0.000 0.505 69 R N 3.348 123.837 120.500 -0.017 0.000 2.120 69 R HA -0.136 4.204 4.340 0.000 0.000 0.234 69 R C 0.641 176.838 176.300 -0.170 0.000 1.123 69 R CA 1.812 57.845 56.100 -0.113 0.000 0.975 69 R CB -0.474 29.691 30.300 -0.225 0.000 0.866 69 R HN 0.680 nan 8.270 nan 0.000 0.446 70 Y N 0.518 120.751 120.300 -0.112 0.000 2.242 70 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 70 Y C 2.071 177.951 175.900 -0.033 0.000 1.137 70 Y CA 1.825 59.777 58.100 -0.247 0.000 1.181 70 Y CB -0.059 38.096 38.460 -0.508 0.000 0.989 70 Y HN 0.227 nan 8.280 nan 0.000 0.527 71 E N -0.128 120.157 120.200 0.141 0.000 2.152 71 E HA -0.162 4.188 4.350 0.000 0.000 0.192 71 E C 2.175 178.840 176.600 0.110 0.000 0.983 71 E CA 0.687 57.164 56.400 0.129 0.000 0.818 71 E CB -0.273 29.497 29.700 0.118 0.000 0.758 71 E HN 0.431 nan 8.360 nan 0.000 0.467 72 L N 1.073 122.366 121.223 0.116 0.000 2.012 72 L HA -0.207 4.133 4.340 0.000 0.000 0.210 72 L C 2.318 179.235 176.870 0.079 0.000 1.073 72 L CA 1.200 56.108 54.840 0.112 0.000 0.748 72 L CB -0.134 41.994 42.059 0.115 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.662 120.624 121.223 0.105 0.000 2.083 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.705 179.657 176.870 0.137 0.000 1.083 73 L CA 0.969 55.889 54.840 0.133 0.000 0.752 73 L CB -0.601 41.598 42.059 0.233 0.000 0.899 73 L HN 0.303 nan 8.230 nan 0.000 0.433 74 E N 0.634 120.948 120.200 0.190 0.000 2.031 74 E HA -0.098 4.252 4.350 0.000 0.000 0.193 74 E C 1.205 177.833 176.600 0.046 0.000 0.994 74 E CA 0.749 57.232 56.400 0.139 0.000 0.800 74 E CB 0.042 29.844 29.700 0.171 0.000 0.752 74 E HN 0.417 nan 8.360 nan 0.000 0.447 78 I N 1.182 121.744 120.570 -0.013 0.000 2.142 78 I HA -0.225 3.945 4.170 0.000 0.000 0.240 78 I C 2.958 179.073 176.117 -0.003 0.000 1.078 78 I CA 1.544 62.840 61.300 -0.006 0.000 1.343 78 I CB -0.335 37.665 38.000 -0.001 0.000 1.046 78 I HN 0.430 nan 8.210 nan 0.000 0.405 79 A N 1.030 123.845 122.820 -0.008 0.000 1.892 79 A HA -0.198 4.122 4.320 0.000 0.000 0.218 79 A C 2.280 179.843 177.584 -0.034 0.000 1.188 79 A CA 1.598 53.631 52.037 -0.006 0.000 0.631 79 A CB -1.011 17.973 19.000 -0.025 0.000 0.822 79 A HN 0.423 nan 8.150 nan 0.000 0.447 80 L N 0.535 121.726 121.223 -0.054 0.000 2.275 80 L HA -0.141 4.199 4.340 0.000 0.000 0.215 80 L C 2.768 179.613 176.870 -0.043 0.000 1.119 80 L CA 1.357 56.157 54.840 -0.066 0.000 0.790 80 L CB -0.377 41.640 42.059 -0.070 0.000 0.919 80 L HN 0.645 nan 8.230 nan 0.000 0.443 81 S N -1.345 114.339 115.700 -0.027 0.000 2.470 81 S HA 0.039 4.509 4.470 0.000 0.000 0.225 81 S C 1.073 175.671 174.600 -0.003 0.000 1.006 81 S CA -0.255 57.934 58.200 -0.018 0.000 0.934 81 S CB -0.025 63.165 63.200 -0.017 0.000 0.778 81 S HN 0.175 nan 8.310 nan 0.000 0.517 82 R N 3.386 123.894 120.500 0.013 0.000 2.491 82 R HA 0.371 4.711 4.340 0.000 0.000 0.283 82 R C -2.619 173.707 176.300 0.043 0.000 1.072 82 R CA -2.497 53.626 56.100 0.039 0.000 1.048 82 R CB -0.841 29.505 30.300 0.076 0.000 0.983 82 R HN 0.334 nan 8.270 nan 0.000 0.450 83 P HA 0.031 nan 4.420 nan 0.000 0.268 83 P C 0.567 177.903 177.300 0.060 0.000 1.205 83 P CA 0.419 63.532 63.100 0.021 0.000 0.771 83 P CB 0.770 32.474 31.700 0.007 0.000 0.858 84 G N 1.559 110.372 108.800 0.021 0.000 2.259 84 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 84 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 84 G C 0.036 175.111 174.900 0.292 0.000 1.001 84 G CA 0.047 45.201 45.100 0.091 0.000 0.627 84 G HN 0.738 nan 8.290 nan 0.000 0.501 85 V N -0.427 119.586 119.914 0.166 0.000 2.389 85 V HA 0.591 4.711 4.120 0.000 0.000 0.264 85 V C 0.887 176.944 176.094 -0.062 0.000 1.049 85 V CA 0.227 62.499 62.300 -0.048 0.000 0.932 85 V CB 1.211 32.900 31.823 -0.224 0.000 1.011 85 V HN 0.168 nan 8.190 nan 0.000 0.475 86 D N 4.137 124.529 120.400 -0.014 0.000 2.234 86 D HA 0.230 4.870 4.640 0.000 0.000 0.205 86 D C 0.925 177.190 176.300 -0.058 0.000 0.962 86 D CA 1.681 55.683 54.000 0.002 0.000 0.855 86 D CB 0.910 41.769 40.800 0.099 0.000 0.951 86 D HN 0.893 nan 8.370 nan 0.000 0.500 87 G N -0.451 108.270 108.800 -0.133 0.000 2.427 87 G HA2 0.388 4.348 3.960 0.000 0.000 0.306 87 G HA3 0.388 4.348 3.960 0.000 0.000 0.306 87 G C -2.029 172.770 174.900 -0.168 0.000 1.280 87 G CA -0.272 44.752 45.100 -0.126 0.000 0.837 87 G HN 0.067 nan 8.290 nan 0.000 0.482 88 V N -0.518 119.321 119.914 -0.124 0.000 2.925 88 V HA 0.835 4.955 4.120 0.000 0.000 0.311 88 V C -1.597 174.446 176.094 -0.086 0.000 1.104 88 V CA -0.887 61.347 62.300 -0.110 0.000 0.954 88 V CB 1.857 33.634 31.823 -0.078 0.000 1.022 88 V HN 1.324 nan 8.190 nan 0.000 0.427 89 L N 5.938 127.115 121.223 -0.076 0.000 2.305 89 L HA 1.064 5.404 4.340 0.000 0.000 0.284 89 L C -0.098 176.768 176.870 -0.007 0.000 1.013 89 L CA 0.756 55.558 54.840 -0.064 0.000 0.819 89 L CB 1.036 43.032 42.059 -0.107 0.000 1.227 89 L HN 0.981 nan 8.230 nan 0.000 0.417 90 G N 1.613 110.439 108.800 0.043 0.000 2.649 90 G HA2 0.472 4.432 3.960 0.000 0.000 0.290 90 G HA3 0.472 4.432 3.960 0.000 0.000 0.290 90 G C -1.163 173.841 174.900 0.173 0.000 1.426 90 G CA -0.087 45.064 45.100 0.085 0.000 0.794 90 G HN 0.722 nan 8.290 nan 0.000 0.483 91 T N -0.732 113.895 114.554 0.121 0.000 2.849 91 T HA 0.444 4.794 4.350 0.000 0.000 0.284 91 T C -1.211 173.525 174.700 0.059 0.000 1.004 91 T CA -1.159 60.996 62.100 0.091 0.000 1.021 91 T CB 1.405 70.279 68.868 0.010 0.000 1.013 91 T HN 0.088 nan 8.240 nan 0.000 0.527 92 P HA -0.124 nan 4.420 nan 0.000 0.217 92 P C 1.154 178.421 177.300 -0.056 0.000 1.148 92 P CA 1.228 64.127 63.100 -0.335 0.000 0.828 92 P CB -0.021 31.304 31.700 -0.625 0.000 0.783 93 D N -1.209 119.162 120.400 -0.048 0.000 2.224 93 D HA -0.120 4.520 4.640 0.000 0.000 0.205 93 D C 1.697 178.008 176.300 0.019 0.000 0.965 93 D CA 1.014 55.007 54.000 -0.012 0.000 0.852 93 D CB -0.731 40.054 40.800 -0.025 0.000 0.947 93 D HN 0.121 nan 8.370 nan 0.000 0.494 94 I N 0.674 121.268 120.570 0.040 0.000 2.400 94 I HA -0.099 4.071 4.170 0.000 0.000 0.248 94 I C 2.341 178.497 176.117 0.064 0.000 1.109 94 I CA 0.265 61.594 61.300 0.048 0.000 1.425 94 I CB -0.376 37.659 38.000 0.058 0.000 1.094 94 I HN -0.024 nan 8.210 nan 0.000 0.425 95 I N 0.963 121.607 120.570 0.124 0.000 2.252 95 I HA -0.225 3.945 4.170 0.000 0.000 0.245 95 I C 2.204 178.381 176.117 0.101 0.000 1.102 95 I CA 1.330 62.718 61.300 0.147 0.000 1.385 95 I CB -1.348 36.872 38.000 0.367 0.000 1.064 95 I HN 0.187 nan 8.210 nan 0.000 0.414 96 D N 1.127 121.632 120.400 0.175 0.000 2.104 96 D HA -0.190 4.450 4.640 0.000 0.000 0.194 96 D C 1.779 178.107 176.300 0.047 0.000 0.994 96 D CA 1.318 55.413 54.000 0.159 0.000 0.830 96 D CB -0.170 40.718 40.800 0.147 0.000 0.959 96 D HN 0.285 nan 8.370 nan 0.000 0.452 97 D N 0.408 120.828 120.400 0.034 0.000 2.084 97 D HA -0.091 4.549 4.640 0.000 0.000 0.194 97 D C 2.386 178.677 176.300 -0.016 0.000 0.990 97 D CA 0.420 54.431 54.000 0.018 0.000 0.826 97 D CB -0.398 40.417 40.800 0.025 0.000 0.971 97 D HN 0.212 nan 8.370 nan 0.000 0.453 98 L N 0.452 121.655 121.223 -0.034 0.000 2.187 98 L HA -0.169 4.171 4.340 0.000 0.000 0.213 98 L C 2.412 179.201 176.870 -0.135 0.000 1.100 98 L CA 0.982 55.778 54.840 -0.074 0.000 0.765 98 L CB -0.370 41.645 42.059 -0.072 0.000 0.904 98 L HN -0.010 nan 8.230 nan 0.000 0.437 99 A N 0.089 122.795 122.820 -0.190 0.000 1.843 99 A HA -0.022 4.298 4.320 0.000 0.000 0.213 99 A C 2.531 180.027 177.584 -0.147 0.000 1.202 99 A CA 1.231 53.092 52.037 -0.294 0.000 0.607 99 A CB -0.748 17.905 19.000 -0.577 0.000 0.847 99 A HN 0.327 nan 8.150 nan 0.000 0.445 100 A N -1.019 121.759 122.820 -0.069 0.000 2.076 100 A HA -0.029 4.291 4.320 0.000 0.000 0.220 100 A C 1.793 179.354 177.584 -0.038 0.000 1.160 100 A CA 1.574 53.597 52.037 -0.022 0.000 0.653 100 A CB -0.406 18.604 19.000 0.016 0.000 0.801 100 A HN 0.381 nan 8.150 nan 0.000 0.455 101 L N -1.200 119.986 121.223 -0.061 0.000 2.554 101 L HA 0.217 4.557 4.340 0.000 0.000 0.226 101 L C 1.623 178.440 176.870 -0.089 0.000 1.137 101 L CA 0.996 55.787 54.840 -0.083 0.000 0.863 101 L CB -0.947 41.048 42.059 -0.106 0.000 0.985 101 L HN 0.654 nan 8.230 nan 0.000 0.451 102 G N -0.140 108.607 108.800 -0.089 0.000 2.256 102 G HA2 -0.273 3.687 3.960 0.000 0.000 0.272 102 G HA3 -0.273 3.687 3.960 0.000 0.000 0.272 102 G C 0.660 175.506 174.900 -0.090 0.000 1.076 102 G CA 0.495 45.543 45.100 -0.085 0.000 0.882 102 G HN 0.379 nan 8.290 nan 0.000 0.497 103 L N -1.349 119.811 121.223 -0.106 0.000 2.808 103 L HA 0.356 4.696 4.340 0.000 0.000 0.246 103 L C 1.529 178.336 176.870 -0.105 0.000 1.153 103 L CA -0.221 54.561 54.840 -0.096 0.000 0.956 103 L CB 0.352 42.357 42.059 -0.090 0.000 1.270 103 L HN 0.193 nan 8.230 nan 0.000 0.528 104 L N -0.623 120.520 121.223 -0.133 0.000 2.741 104 L HA 0.228 4.568 4.340 0.000 0.000 0.237 104 L C 0.240 177.049 176.870 -0.103 0.000 1.178 104 L CA 0.317 55.073 54.840 -0.140 0.000 0.973 104 L CB -0.247 41.673 42.059 -0.231 0.000 1.255 104 L HN 0.023 nan 8.230 nan 0.000 0.498 105 D N 1.350 121.703 120.400 -0.079 0.000 2.417 105 D HA 0.022 4.662 4.640 0.000 0.000 0.250 105 D C 0.270 176.546 176.300 -0.042 0.000 1.166 105 D CA 0.413 54.382 54.000 -0.053 0.000 0.881 105 D CB 0.708 41.482 40.800 -0.043 0.000 1.164 105 D HN 0.159 nan 8.370 nan 0.000 0.467 106 D N 1.234 121.616 120.400 -0.028 0.000 2.870 106 D HA -0.155 4.485 4.640 0.000 0.000 0.228 106 D C -0.259 176.026 176.300 -0.025 0.000 1.147 106 D CA 0.902 54.889 54.000 -0.020 0.000 0.757 106 D CB -0.191 40.597 40.800 -0.020 0.000 1.091 106 D HN 0.340 nan 8.370 nan 0.000 0.429 107 K N 0.283 120.664 120.400 -0.032 0.000 2.328 107 K HA 0.506 4.826 4.320 0.000 0.000 0.246 107 K C 0.255 176.841 176.600 -0.023 0.000 0.955 107 K CA -0.889 55.375 56.287 -0.038 0.000 0.817 107 K CB 2.015 34.477 32.500 -0.063 0.000 1.208 107 K HN -0.054 nan 8.250 nan 0.000 0.432 108 I N 2.538 123.096 120.570 -0.020 0.000 2.325 108 I HA 0.171 4.341 4.170 0.000 0.000 0.291 108 I C 0.070 176.177 176.117 -0.016 0.000 1.019 108 I CA -0.693 60.608 61.300 0.001 0.000 1.302 108 I CB 1.011 39.022 38.000 0.019 0.000 1.401 108 I HN 0.128 nan 8.210 nan 0.000 0.485 109 V N 7.705 127.623 119.914 0.008 0.000 2.427 109 V HA 0.416 4.536 4.120 0.000 0.000 0.286 109 V C 0.121 176.209 176.094 -0.011 0.000 1.034 109 V CA -0.639 61.661 62.300 0.000 0.000 0.893 109 V CB 2.090 33.945 31.823 0.055 0.000 0.982 109 V HN 0.423 nan 8.190 nan 0.000 0.452 110 V N 3.654 123.536 119.914 -0.053 0.000 2.487 110 V HA 0.718 4.838 4.120 0.000 0.000 0.298 110 V C 0.579 176.614 176.094 -0.098 0.000 1.028 110 V CA -0.440 61.812 62.300 -0.080 0.000 0.860 110 V CB 1.754 33.470 31.823 -0.178 0.000 0.991 110 V HN 0.952 nan 8.190 nan 0.000 0.427 111 G N 2.129 110.819 108.800 -0.183 0.000 2.356 111 G HA2 0.510 4.470 3.960 0.000 0.000 0.322 111 G HA3 0.510 4.470 3.960 0.000 0.000 0.322 111 G C -0.116 174.829 174.900 0.075 0.000 1.125 111 G CA -0.182 44.811 45.100 -0.179 0.000 0.885 111 G HN 0.666 nan 8.290 nan 0.000 0.467 115 R N 1.161 121.578 120.500 -0.138 0.000 2.538 115 R HA 0.344 4.684 4.340 0.000 0.000 0.372 115 R C 1.594 177.889 176.300 -0.008 0.000 0.950 115 R CA 0.389 56.451 56.100 -0.063 0.000 1.168 115 R CB 0.078 30.355 30.300 -0.039 0.000 1.542 115 R HN 0.825 nan 8.270 nan 0.000 0.536 116 G N 0.103 108.902 108.800 -0.001 0.000 2.442 116 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 116 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 116 G C 0.897 175.908 174.900 0.186 0.000 1.141 116 G CA 0.809 45.961 45.100 0.087 0.000 0.763 116 G HN 0.341 nan 8.290 nan 0.000 0.554 117 G N 0.761 109.629 108.800 0.113 0.000 2.924 117 G HA2 0.410 4.370 3.960 0.000 0.000 0.273 117 G HA3 0.410 4.370 3.960 0.000 0.000 0.273 117 G C 0.254 175.164 174.900 0.016 0.000 0.734 117 G CA -0.602 44.559 45.100 0.103 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.643 121.885 121.223 0.031 0.000 2.514 118 L HA 0.100 4.440 4.340 0.000 0.000 0.280 118 L C 1.512 178.313 176.870 -0.114 0.000 1.223 118 L CA -0.293 54.526 54.840 -0.035 0.000 0.864 118 L CB 0.492 42.550 42.059 -0.001 0.000 1.118 118 L HN 0.398 nan 8.230 nan 0.000 0.494 119 R N 2.017 122.472 120.500 -0.076 0.000 2.484 119 R HA 0.121 4.461 4.340 0.000 0.000 0.293 119 R C 0.981 177.226 176.300 -0.092 0.000 1.023 119 R CA 0.969 57.019 56.100 -0.082 0.000 1.037 119 R CB 0.141 30.408 30.300 -0.054 0.000 0.951 119 R HN 0.915 nan 8.270 nan 0.000 0.418 120 G N 2.057 110.806 108.800 -0.086 0.000 2.179 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 120 G C 0.025 174.864 174.900 -0.101 0.000 0.977 120 G CA 0.148 45.214 45.100 -0.057 0.000 0.641 120 G HN 0.912 nan 8.290 nan 0.000 0.533 121 A N 0.412 123.088 122.820 -0.239 0.000 2.340 121 A HA 0.761 5.081 4.320 0.000 0.000 0.268 121 A C 1.682 179.091 177.584 -0.291 0.000 1.100 121 A CA 1.082 52.803 52.037 -0.525 0.000 0.803 121 A CB 0.650 18.840 19.000 -1.350 0.000 1.043 121 A HN 1.583 nan 8.150 nan 0.000 0.488 122 S N 0.642 116.197 115.700 -0.241 0.000 2.474 122 S HA -0.113 4.357 4.470 0.000 0.000 0.235 122 S C 0.717 175.380 174.600 0.105 0.000 0.997 122 S CA 1.448 59.623 58.200 -0.042 0.000 0.949 122 S CB -0.585 62.603 63.200 -0.019 0.000 0.766 122 S HN 1.175 nan 8.310 nan 0.000 0.517 123 F N 2.075 122.115 119.950 0.149 0.000 2.684 123 F HA 0.521 5.048 4.527 0.000 0.000 0.298 123 F C 0.332 176.219 175.800 0.144 0.000 1.120 123 F CA -1.641 56.444 58.000 0.141 0.000 1.332 123 F CB -0.859 38.188 39.000 0.079 0.000 0.986 123 F HN 0.265 nan 8.300 nan 0.000 0.524 127 D N 1.797 122.266 120.400 0.115 0.000 2.541 127 D HA 0.096 4.736 4.640 0.000 0.000 0.231 127 D C 0.309 176.634 176.300 0.043 0.000 1.163 127 D CA 0.054 54.092 54.000 0.064 0.000 1.077 127 D CB 0.100 40.906 40.800 0.009 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.140 121.687 120.500 0.078 0.000 2.694 128 R HA 0.063 4.403 4.340 0.000 0.000 0.268 128 R C 0.012 176.338 176.300 0.043 0.000 1.061 128 R CA -0.113 56.058 56.100 0.118 0.000 1.133 128 R CB 0.494 30.849 30.300 0.092 0.000 1.020 128 R HN 0.311 nan 8.270 nan 0.000 0.475 129 Y N 1.024 121.344 120.300 0.033 0.000 2.585 129 Y HA 0.015 4.565 4.550 -0.000 0.000 0.354 129 Y C 1.331 177.248 175.900 0.028 0.000 1.024 129 Y CA 0.098 58.220 58.100 0.037 0.000 1.321 129 Y CB 0.634 39.119 38.460 0.042 0.000 1.151 129 Y HN 0.684 nan 8.280 nan 0.000 0.525 130 T N -2.014 112.563 114.554 0.039 0.000 3.044 130 T HA 0.337 4.687 4.350 0.000 0.000 0.260 130 T C 1.056 175.759 174.700 0.004 0.000 1.019 130 T CA 0.288 62.404 62.100 0.027 0.000 0.921 130 T CB 0.335 69.206 68.868 0.005 0.000 1.053 130 T HN 0.634 nan 8.240 nan 0.000 0.533 131 G N 0.217 109.023 108.800 0.009 0.000 3.434 131 G HA2 0.506 4.466 3.960 0.000 0.000 0.197 131 G HA3 0.506 4.466 3.960 0.000 0.000 0.197 131 G C -0.949 173.954 174.900 0.006 0.000 1.559 131 G CA -0.901 44.183 45.100 -0.028 0.000 0.852 131 G HN 0.268 nan 8.290 nan 0.000 0.682 132 Y N 1.928 122.250 120.300 0.037 0.000 2.480 132 Y HA 0.265 4.815 4.550 0.000 0.000 0.338 132 Y C 0.719 176.663 175.900 0.074 0.000 1.220 132 Y CA 0.183 58.308 58.100 0.042 0.000 1.430 132 Y CB 0.662 39.144 38.460 0.037 0.000 1.311 132 Y HN 0.578 nan 8.280 nan 0.000 0.575 133 N N -1.302 117.553 118.700 0.259 0.000 2.380 133 N HA 0.296 5.036 4.740 0.000 0.000 0.290 133 N C -0.043 175.538 175.510 0.118 0.000 1.236 133 N CA -0.837 52.313 53.050 0.168 0.000 0.780 133 N CB 0.749 39.302 38.487 0.110 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.029 119.982 119.914 0.064 0.000 2.324 134 V HA -0.276 3.844 4.120 0.000 0.000 0.250 134 V C 2.436 178.531 176.094 0.001 0.000 1.060 134 V CA 2.524 64.834 62.300 0.015 0.000 1.042 134 V CB -0.943 30.873 31.823 -0.011 0.000 0.650 134 V HN 0.883 nan 8.190 nan 0.000 0.450 135 S N 0.445 116.149 115.700 0.008 0.000 2.359 135 S HA -0.167 4.303 4.470 0.000 0.000 0.223 135 S C 1.516 176.116 174.600 -0.001 0.000 1.039 135 S CA 1.650 59.847 58.200 -0.004 0.000 1.042 135 S CB -0.474 62.726 63.200 -0.001 0.000 0.915 135 S HN 0.846 nan 8.310 nan 0.000 0.439 139 D N 0.813 121.171 120.400 -0.069 0.000 2.117 139 D HA -0.214 4.426 4.640 0.000 0.000 0.197 139 D C 1.948 178.180 176.300 -0.114 0.000 0.987 139 D CA 1.968 55.924 54.000 -0.074 0.000 0.829 139 D CB 0.159 40.922 40.800 -0.062 0.000 0.961 139 D HN 0.257 nan 8.370 nan 0.000 0.460 140 R N -0.958 119.433 120.500 -0.182 0.000 2.153 140 R HA 0.218 4.558 4.340 0.000 0.000 0.218 140 R C 1.387 177.536 176.300 -0.251 0.000 1.072 140 R CA 1.140 57.023 56.100 -0.362 0.000 0.990 140 R CB 0.077 29.998 30.300 -0.630 0.000 0.889 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 G N -0.150 108.573 108.800 -0.127 0.000 2.134 141 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 141 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 141 G C 0.036 174.949 174.900 0.021 0.000 0.993 141 G CA 0.082 45.168 45.100 -0.023 0.000 0.669 141 G HN 0.464 nan 8.290 nan 0.000 0.519 142 V N -1.735 118.153 119.914 -0.042 0.000 2.843 142 V HA 0.576 4.696 4.120 0.000 0.000 0.305 142 V C 1.060 177.132 176.094 -0.037 0.000 1.065 142 V CA 1.092 63.378 62.300 -0.024 0.000 1.116 142 V CB 1.102 32.803 31.823 -0.203 0.000 0.968 142 V HN 0.184 nan 8.190 nan 0.000 0.487 143 D N 2.115 122.514 120.400 -0.003 0.000 2.346 143 D HA 0.249 4.890 4.640 0.000 0.000 0.206 143 D C -0.322 175.960 176.300 -0.031 0.000 1.001 143 D CA 0.805 54.797 54.000 -0.014 0.000 0.871 143 D CB 0.165 40.978 40.800 0.021 0.000 0.943 143 D HN 0.494 nan 8.370 nan 0.000 0.518 144 F N 0.107 119.967 119.950 -0.149 0.000 2.619 144 F HA 0.620 5.147 4.527 -0.000 0.000 0.308 144 F C -1.301 174.401 175.800 -0.164 0.000 1.097 144 F CA -1.612 56.282 58.000 -0.176 0.000 0.953 144 F CB 1.622 40.483 39.000 -0.232 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.354 126.345 122.820 0.285 0.000 2.340 145 A HA 0.830 5.150 4.320 0.000 0.000 0.331 145 A C -1.358 176.325 177.584 0.164 0.000 1.140 145 A CA -0.659 51.460 52.037 0.137 0.000 0.801 145 A CB 1.567 20.625 19.000 0.095 0.000 1.234 145 A HN 0.690 nan 8.150 nan 0.000 0.469 146 K N 0.139 120.585 120.400 0.077 0.000 2.464 146 K HA 0.782 5.102 4.320 0.000 0.000 0.253 146 K C -1.106 175.524 176.600 0.050 0.000 0.933 146 K CA -0.055 56.254 56.287 0.037 0.000 0.801 146 K CB 1.875 34.339 32.500 -0.059 0.000 1.271 146 K HN 0.467 nan 8.250 nan 0.000 0.430 147 T N 2.975 117.559 114.554 0.051 0.000 2.909 147 T HA 0.399 4.749 4.350 0.000 0.000 0.299 147 T C -1.434 173.272 174.700 0.011 0.000 1.073 147 T CA -0.827 61.296 62.100 0.040 0.000 0.999 147 T CB 0.990 69.948 68.868 0.150 0.000 1.098 147 T HN 0.578 nan 8.240 nan 0.000 0.477 148 L N 3.164 124.372 121.223 -0.024 0.000 2.287 148 L HA 0.644 4.984 4.340 0.000 0.000 0.287 148 L C -1.121 175.771 176.870 0.036 0.000 1.022 148 L CA -0.689 54.157 54.840 0.010 0.000 0.814 148 L CB 0.930 42.983 42.059 -0.011 0.000 1.217 148 L HN 0.450 nan 8.230 nan 0.000 0.420 149 V N 5.701 125.656 119.914 0.067 0.000 2.266 149 V HA 0.383 4.503 4.120 0.000 0.000 0.266 149 V C 0.181 176.333 176.094 0.097 0.000 1.036 149 V CA -0.605 61.741 62.300 0.077 0.000 0.828 149 V CB 0.816 32.681 31.823 0.069 0.000 1.081 149 V HN 0.718 nan 8.190 nan 0.000 0.449 150 R N 3.470 124.027 120.500 0.096 0.000 2.265 150 R HA 0.600 4.940 4.340 0.000 0.000 0.314 150 R C -0.635 175.698 176.300 0.056 0.000 1.053 150 R CA -0.261 55.898 56.100 0.099 0.000 0.931 150 R CB 1.400 31.718 30.300 0.029 0.000 1.024 150 R HN 0.556 nan 8.270 nan 0.000 0.457 151 I N 2.806 123.413 120.570 0.060 0.000 2.337 151 I HA 0.157 4.327 4.170 0.000 0.000 0.285 151 I C -0.227 175.903 176.117 0.021 0.000 1.041 151 I CA -0.257 61.068 61.300 0.042 0.000 1.199 151 I CB 1.189 39.217 38.000 0.048 0.000 1.370 151 I HN 0.553 nan 8.210 nan 0.000 0.470 152 N N 6.216 124.923 118.700 0.012 0.000 2.546 152 N HA 0.324 5.064 4.740 0.000 0.000 0.238 152 N C 1.020 176.561 175.510 0.052 0.000 0.984 152 N CA -0.480 52.573 53.050 0.004 0.000 0.935 152 N CB 0.919 39.380 38.487 -0.043 0.000 1.122 152 N HN 0.612 nan 8.380 nan 0.000 0.510 153 L N 1.791 123.044 121.223 0.050 0.000 2.263 153 L HA -0.161 4.179 4.340 0.000 0.000 0.216 153 L C 1.973 178.888 176.870 0.076 0.000 1.111 153 L CA 1.004 55.878 54.840 0.057 0.000 0.773 153 L CB -0.369 41.718 42.059 0.046 0.000 0.906 153 L HN 0.608 nan 8.230 nan 0.000 0.439 154 S N -3.185 112.579 115.700 0.106 0.000 2.557 154 S HA 0.054 4.524 4.470 0.000 0.000 0.223 154 S C 0.395 175.093 174.600 0.163 0.000 0.969 154 S CA -0.524 57.751 58.200 0.125 0.000 0.927 154 S CB 0.043 63.329 63.200 0.143 0.000 0.806 154 S HN 0.231 nan 8.310 nan 0.000 0.489 155 D N 1.215 121.725 120.400 0.182 0.000 2.440 155 D HA 0.580 5.220 4.640 0.000 0.000 0.239 155 D C 0.960 177.346 176.300 0.144 0.000 1.084 155 D CA -0.211 53.920 54.000 0.218 0.000 0.843 155 D CB 1.786 42.807 40.800 0.369 0.000 1.097 155 D HN 0.126 nan 8.370 nan 0.000 0.531 156 A N 3.083 125.971 122.820 0.112 0.000 2.084 156 A HA -0.100 4.220 4.320 0.000 0.000 0.221 156 A C 1.969 179.607 177.584 0.090 0.000 1.161 156 A CA 1.820 53.908 52.037 0.084 0.000 0.653 156 A CB -0.497 18.542 19.000 0.065 0.000 0.802 156 A HN 0.636 nan 8.150 nan 0.000 0.457 157 G N -1.296 107.576 108.800 0.121 0.000 2.470 157 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 157 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 157 G C 1.440 176.401 174.900 0.101 0.000 1.121 157 G CA 1.503 46.677 45.100 0.123 0.000 0.766 157 G HN 0.445 nan 8.290 nan 0.000 0.553 158 T N 1.497 116.106 114.554 0.093 0.000 2.788 158 T HA 0.029 4.379 4.350 0.000 0.000 0.268 158 T C 2.821 177.556 174.700 0.058 0.000 1.044 158 T CA 1.302 63.446 62.100 0.072 0.000 1.139 158 T CB -0.306 68.600 68.868 0.063 0.000 0.867 158 T HN 0.396 nan 8.240 nan 0.000 0.454 159 A N 2.680 125.532 122.820 0.052 0.000 1.849 159 A HA -0.102 4.218 4.320 0.000 0.000 0.217 159 A C 0.470 178.068 177.584 0.022 0.000 1.202 159 A CA 1.695 53.752 52.037 0.034 0.000 0.629 159 A CB -1.703 17.316 19.000 0.033 0.000 0.834 159 A HN 0.423 nan 8.150 nan 0.000 0.447 160 P HA -0.099 nan 4.420 nan 0.000 0.222 160 P C 1.163 178.478 177.300 0.025 0.000 1.147 160 P CA 1.710 64.819 63.100 0.015 0.000 0.790 160 P CB -0.380 31.339 31.700 0.032 0.000 0.780 161 T N 0.397 114.989 114.554 0.062 0.000 2.857 161 T HA 0.001 4.351 4.350 0.000 0.000 0.266 161 T C 1.964 176.711 174.700 0.078 0.000 1.048 161 T CA 0.817 62.980 62.100 0.106 0.000 1.139 161 T CB -0.627 68.305 68.868 0.107 0.000 0.874 161 T HN 0.069 nan 8.240 nan 0.000 0.455 162 L N 0.731 121.976 121.223 0.037 0.000 2.017 162 L HA -0.082 4.258 4.340 0.000 0.000 0.208 162 L C 2.790 179.635 176.870 -0.043 0.000 1.073 162 L CA 1.503 56.353 54.840 0.017 0.000 0.745 162 L CB -0.466 41.602 42.059 0.015 0.000 0.894 162 L HN 0.318 nan 8.230 nan 0.000 0.432 163 E N 0.324 120.465 120.200 -0.099 0.000 2.072 163 E HA -0.221 4.129 4.350 0.000 0.000 0.191 163 E C 2.198 178.511 176.600 -0.478 0.000 0.985 163 E CA 1.141 57.386 56.400 -0.258 0.000 0.801 163 E CB 0.017 29.574 29.700 -0.239 0.000 0.750 163 E HN 0.438 nan 8.360 nan 0.000 0.452 164 A N 0.063 122.700 122.820 -0.304 0.000 1.969 164 A HA -0.124 4.196 4.320 0.000 0.000 0.218 164 A C 2.336 179.686 177.584 -0.391 0.000 1.169 164 A CA 1.775 53.590 52.037 -0.370 0.000 0.635 164 A CB -0.734 18.165 19.000 -0.168 0.000 0.810 164 A HN 0.309 nan 8.150 nan 0.000 0.445 165 T N 0.201 114.691 114.554 -0.106 0.000 2.821 165 T HA 0.023 4.373 4.350 0.000 0.000 0.267 165 T C 2.228 176.921 174.700 -0.013 0.000 1.046 165 T CA 1.377 63.497 62.100 0.034 0.000 1.139 165 T CB -0.373 68.579 68.868 0.141 0.000 0.871 165 T HN 0.578 nan 8.240 nan 0.000 0.454 166 A N 1.387 124.182 122.820 -0.041 0.000 1.902 166 A HA -0.186 4.134 4.320 0.000 0.000 0.217 166 A C 2.047 179.697 177.584 0.110 0.000 1.181 166 A CA 1.630 53.682 52.037 0.027 0.000 0.623 166 A CB -0.804 18.207 19.000 0.018 0.000 0.818 166 A HN 0.479 nan 8.150 nan 0.000 0.443 167 H N -0.140 118.876 119.070 -0.091 0.000 2.387 167 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 167 H C 2.481 177.736 175.328 -0.122 0.000 1.090 167 H CA 1.010 56.993 56.048 -0.109 0.000 1.332 167 H CB -0.778 28.898 29.762 -0.143 0.000 1.386 167 H HN 0.500 nan 8.280 nan 0.000 0.516 168 A N 0.462 123.251 122.820 -0.053 0.000 1.902 168 A HA -0.130 4.190 4.320 0.000 0.000 0.217 168 A C 2.736 180.335 177.584 0.025 0.000 1.181 168 A CA 1.808 53.813 52.037 -0.052 0.000 0.623 168 A CB -0.863 18.105 19.000 -0.055 0.000 0.818 168 A HN 0.246 nan 8.150 nan 0.000 0.443 169 V N 0.789 120.732 119.914 0.049 0.000 2.427 169 V HA -0.297 3.823 4.120 0.000 0.000 0.248 169 V C 2.156 178.275 176.094 0.040 0.000 1.051 169 V CA 2.129 64.468 62.300 0.065 0.000 1.048 169 V CB -1.235 30.637 31.823 0.081 0.000 0.666 169 V HN 0.635 nan 8.190 nan 0.000 0.456 170 N N 0.010 118.730 118.700 0.033 0.000 2.036 170 N HA -0.241 4.499 4.740 0.000 0.000 0.195 170 N C 1.870 177.366 175.510 -0.023 0.000 1.037 170 N CA 1.755 54.808 53.050 0.006 0.000 0.855 170 N CB -0.168 38.311 38.487 -0.013 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.681 120.863 120.200 -0.030 0.000 2.077 171 E HA -0.148 4.202 4.350 0.000 0.000 0.193 171 E C 2.148 178.713 176.600 -0.059 0.000 0.989 171 E CA 0.923 57.296 56.400 -0.046 0.000 0.800 171 E CB -0.095 29.583 29.700 -0.038 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.630 124.427 122.820 -0.040 0.000 1.877 172 A HA -0.131 4.189 4.320 0.000 0.000 0.216 172 A C 2.411 179.902 177.584 -0.155 0.000 1.186 172 A CA 1.781 53.778 52.037 -0.067 0.000 0.620 172 A CB -0.691 18.309 19.000 -0.001 0.000 0.822 172 A HN 0.293 nan 8.150 nan 0.000 0.443 173 A N -0.121 122.640 122.820 -0.099 0.000 1.877 173 A HA 0.152 4.472 4.320 0.000 0.000 0.216 173 A C 2.509 179.952 177.584 -0.235 0.000 1.186 173 A CA 2.159 54.107 52.037 -0.149 0.000 0.620 173 A CB -1.105 17.916 19.000 0.034 0.000 0.822 173 A HN 1.148 nan 8.150 nan 0.000 0.443 174 A N -0.559 122.181 122.820 -0.133 0.000 2.024 174 A HA 0.195 4.515 4.320 0.000 0.000 0.220 174 A C 2.169 179.658 177.584 -0.158 0.000 1.164 174 A CA 1.904 53.870 52.037 -0.117 0.000 0.643 174 A CB -0.633 18.321 19.000 -0.077 0.000 0.806 174 A HN 1.136 nan 8.150 nan 0.000 0.451 175 A N -2.031 120.671 122.820 -0.196 0.000 2.308 175 A HA 0.337 4.657 4.320 0.000 0.000 0.217 175 A C 0.843 178.249 177.584 -0.296 0.000 1.216 175 A CA 0.615 52.538 52.037 -0.191 0.000 0.864 175 A CB -0.310 18.604 19.000 -0.143 0.000 0.902 175 A HN 0.526 nan 8.150 nan 0.000 0.499 176 Q N -1.924 117.553 119.800 -0.539 0.000 2.475 176 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 176 Q C -0.554 175.043 176.000 -0.671 0.000 1.234 176 Q CA 0.643 55.855 55.803 -0.985 0.000 0.873 176 Q CB -1.714 26.756 28.738 -0.446 0.000 1.256 176 Q HN 0.552 nan 8.270 nan 0.000 0.475 177 L N 0.316 121.242 121.223 -0.495 0.000 2.280 177 L HA 0.493 4.833 4.340 0.000 0.000 0.287 177 L C -2.391 174.382 176.870 -0.161 0.000 1.023 177 L CA -1.842 52.849 54.840 -0.247 0.000 0.819 177 L CB 1.112 43.069 42.059 -0.170 0.000 1.212 177 L HN -0.237 nan 8.230 nan 0.000 0.420 178 P HA 0.146 nan 4.420 nan 0.000 0.264 178 P C -0.631 176.536 177.300 -0.222 0.000 1.183 178 P CA 0.471 63.385 63.100 -0.309 0.000 0.763 178 P CB 0.627 31.615 31.700 -1.188 0.000 0.807 182 E N 5.538 125.725 120.200 -0.023 0.000 2.070 182 E HA 0.379 4.729 4.350 0.000 0.000 0.261 182 E C -2.489 174.027 176.600 -0.140 0.000 0.926 182 E CA -1.610 54.726 56.400 -0.106 0.000 0.760 182 E CB 1.374 31.042 29.700 -0.054 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.398 nan 4.420 nan 0.000 0.282 183 P C -0.916 176.148 177.300 -0.394 0.000 1.259 183 P CA -0.356 62.636 63.100 -0.181 0.000 0.826 183 P CB 1.201 32.831 31.700 -0.117 0.000 1.064 187 N N -0.555 118.039 118.700 -0.176 0.000 2.357 187 N HA 0.574 5.314 4.740 0.000 0.000 0.284 187 N C -1.891 173.511 175.510 -0.180 0.000 1.236 187 N CA -0.673 52.306 53.050 -0.118 0.000 0.774 187 N CB 0.989 39.465 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 0.987 122.279 121.300 -0.013 0.000 2.331 188 W HA 0.543 5.203 4.660 0.000 0.000 0.306 188 W C -0.731 175.777 176.519 -0.017 0.000 1.162 188 W CA -0.469 56.865 57.345 -0.019 0.000 1.232 188 W CB 0.858 30.309 29.460 -0.014 0.000 1.235 188 W HN 0.010 nan 8.180 nan 0.000 0.479 189 V N 5.600 125.639 119.914 0.209 0.000 2.447 189 V HA 0.193 4.313 4.120 0.000 0.000 0.292 189 V C -0.296 175.867 176.094 0.115 0.000 1.021 189 V CA -1.308 61.064 62.300 0.120 0.000 0.850 189 V CB 1.234 33.087 31.823 0.049 0.000 1.005 189 V HN 0.725 nan 8.190 nan 0.000 0.426 190 N N 3.725 122.483 118.700 0.097 0.000 2.758 190 N HA -0.197 4.543 4.740 0.000 0.000 0.248 190 N C 1.157 176.721 175.510 0.091 0.000 1.076 190 N CA 1.385 54.476 53.050 0.068 0.000 0.696 190 N CB -1.134 37.380 38.487 0.044 0.000 0.979 190 N HN 1.613 nan 8.380 nan 0.000 0.550 191 G N -1.268 107.613 108.800 0.135 0.000 2.168 191 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 191 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 191 G C -0.013 175.088 174.900 0.334 0.000 0.977 191 G CA 1.179 46.366 45.100 0.145 0.000 0.659 191 G HN 0.598 nan 8.290 nan 0.000 0.533 192 K N -0.686 119.919 120.400 0.342 0.000 2.385 192 K HA 0.647 4.967 4.320 0.000 0.000 0.248 192 K C -0.352 176.258 176.600 0.015 0.000 0.955 192 K CA -1.044 55.370 56.287 0.212 0.000 0.816 192 K CB 2.916 35.455 32.500 0.065 0.000 1.250 192 K HN -0.000 nan 8.250 nan 0.000 0.434 193 V N 2.606 122.345 119.914 -0.292 0.000 2.432 193 V HA 0.194 4.314 4.120 0.000 0.000 0.271 193 V C -0.245 175.664 176.094 -0.308 0.000 1.046 193 V CA -0.596 61.381 62.300 -0.538 0.000 0.945 193 V CB 0.948 32.353 31.823 -0.695 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.766 122.524 119.914 -0.261 0.000 2.487 194 V HA 0.643 4.763 4.120 0.000 0.000 0.298 194 V C -0.243 175.723 176.094 -0.212 0.000 1.028 194 V CA -1.051 61.132 62.300 -0.196 0.000 0.860 194 V CB 1.783 33.538 31.823 -0.113 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.067 121.606 118.700 -0.269 0.000 2.520 195 N HA 0.182 4.922 4.740 0.000 0.000 0.273 195 N C -0.471 174.969 175.510 -0.117 0.000 1.155 195 N CA -0.014 52.867 53.050 -0.282 0.000 0.967 195 N CB 1.169 39.250 38.487 -0.676 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.487 122.874 120.400 -0.021 0.000 2.365 196 D HA 0.090 4.730 4.640 0.000 0.000 0.237 196 D C 0.504 176.852 176.300 0.081 0.000 1.190 196 D CA -0.215 53.799 54.000 0.023 0.000 0.867 196 D CB 0.427 41.245 40.800 0.030 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.821 124.084 121.223 0.067 0.000 2.653 197 L HA 0.047 4.387 4.340 0.000 0.000 0.232 197 L C 1.097 178.012 176.870 0.074 0.000 1.169 197 L CA -0.229 54.672 54.840 0.102 0.000 0.951 197 L CB -0.385 41.729 42.059 0.092 0.000 1.181 197 L HN 0.277 nan 8.230 nan 0.000 0.460 198 S N -1.979 113.754 115.700 0.056 0.000 2.576 198 S HA 0.071 4.541 4.470 0.000 0.000 0.276 198 S C 1.352 175.979 174.600 0.044 0.000 1.339 198 S CA -0.370 57.856 58.200 0.043 0.000 1.039 198 S CB 1.333 64.552 63.200 0.033 0.000 0.902 198 S HN 0.176 nan 8.310 nan 0.000 0.516 199 T N 1.958 116.534 114.554 0.037 0.000 2.653 199 T HA -0.172 4.178 4.350 0.000 0.000 0.268 199 T C 1.159 175.875 174.700 0.026 0.000 1.035 199 T CA 2.019 64.138 62.100 0.032 0.000 1.154 199 T CB -0.644 68.241 68.868 0.028 0.000 0.862 199 T HN 0.723 nan 8.240 nan 0.000 0.441 200 D N 0.977 121.392 120.400 0.025 0.000 2.178 200 D HA 0.015 4.655 4.640 0.000 0.000 0.202 200 D C 2.351 178.665 176.300 0.024 0.000 0.974 200 D CA 1.098 55.111 54.000 0.021 0.000 0.841 200 D CB -0.289 40.522 40.800 0.019 0.000 0.953 200 D HN 0.442 nan 8.370 nan 0.000 0.478 201 A N 0.712 123.551 122.820 0.032 0.000 1.898 201 A HA -0.103 4.217 4.320 0.000 0.000 0.216 201 A C 2.547 180.155 177.584 0.039 0.000 1.181 201 A CA 0.924 52.985 52.037 0.040 0.000 0.620 201 A CB -0.672 18.360 19.000 0.053 0.000 0.819 201 A HN 0.120 nan 8.150 nan 0.000 0.442 202 V N 0.352 120.289 119.914 0.038 0.000 2.343 202 V HA -0.283 3.837 4.120 0.000 0.000 0.247 202 V C 2.419 178.507 176.094 -0.009 0.000 1.051 202 V CA 2.055 64.361 62.300 0.010 0.000 1.036 202 V CB -0.715 31.112 31.823 0.007 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.375 120.195 120.570 0.001 0.000 2.226 203 I HA -0.317 3.853 4.170 0.000 0.000 0.245 203 I C 2.678 178.793 176.117 -0.002 0.000 1.100 203 I CA 1.885 63.182 61.300 -0.004 0.000 1.374 203 I CB -0.369 37.632 38.000 0.002 0.000 1.057 203 I HN 0.387 nan 8.210 nan 0.000 0.413 204 Q N 0.666 120.470 119.800 0.007 0.000 2.124 204 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 204 Q C 2.339 178.344 176.000 0.008 0.000 0.977 204 Q CA 2.201 58.010 55.803 0.010 0.000 0.850 204 Q CB 0.021 28.769 28.738 0.017 0.000 0.901 204 Q HN 0.601 nan 8.270 nan 0.000 0.429 205 S N -1.024 114.679 115.700 0.005 0.000 2.402 205 S HA -0.090 4.380 4.470 0.000 0.000 0.229 205 S C 1.921 176.511 174.600 -0.017 0.000 1.021 205 S CA 1.159 59.359 58.200 -0.000 0.000 0.974 205 S CB -0.467 62.729 63.200 -0.006 0.000 0.800 205 S HN 0.233 nan 8.310 nan 0.000 0.484 206 V N 2.540 122.437 119.914 -0.027 0.000 2.358 206 V HA -0.049 4.071 4.120 0.000 0.000 0.246 206 V C 3.169 179.255 176.094 -0.013 0.000 1.047 206 V CA 1.556 63.838 62.300 -0.029 0.000 1.035 206 V CB -1.491 30.310 31.823 -0.036 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.209 122.607 122.820 -0.008 0.000 1.972 207 A HA -0.165 4.155 4.320 0.000 0.000 0.219 207 A C 2.174 179.761 177.584 0.004 0.000 1.169 207 A CA 1.870 53.906 52.037 -0.002 0.000 0.635 207 A CB -0.483 18.517 19.000 -0.000 0.000 0.810 207 A HN 0.529 nan 8.150 nan 0.000 0.446 208 I N -0.733 119.841 120.570 0.007 0.000 2.235 208 I HA -0.170 4.000 4.170 0.000 0.000 0.241 208 I C 2.987 179.114 176.117 0.017 0.000 1.085 208 I CA 0.887 62.196 61.300 0.014 0.000 1.378 208 I CB -0.396 37.615 38.000 0.018 0.000 1.076 208 I HN 0.326 nan 8.210 nan 0.000 0.415 209 A N 0.944 123.773 122.820 0.014 0.000 1.908 209 A HA -0.207 4.113 4.320 0.000 0.000 0.218 209 A C 2.525 180.126 177.584 0.028 0.000 1.181 209 A CA 1.957 54.007 52.037 0.023 0.000 0.627 209 A CB -0.936 18.072 19.000 0.012 0.000 0.818 209 A HN 0.437 nan 8.150 nan 0.000 0.445 210 A N -0.688 122.142 122.820 0.017 0.000 1.978 210 A HA 0.075 4.395 4.320 0.000 0.000 0.220 210 A C 2.195 179.793 177.584 0.022 0.000 1.170 210 A CA 1.840 53.888 52.037 0.017 0.000 0.636 210 A CB -1.125 17.876 19.000 0.002 0.000 0.810 210 A HN 0.853 nan 8.150 nan 0.000 0.448 211 G N -1.111 107.702 108.800 0.021 0.000 2.920 211 G HA2 0.350 4.310 3.960 0.000 0.000 0.208 211 G HA3 0.350 4.310 3.960 0.000 0.000 0.208 211 G C 0.408 175.326 174.900 0.030 0.000 1.159 211 G CA -0.306 44.808 45.100 0.022 0.000 0.784 211 G HN 0.396 nan 8.290 nan 0.000 0.535 212 L N 1.116 122.361 121.223 0.036 0.000 2.290 212 L HA 0.582 4.922 4.340 0.000 0.000 0.284 212 L C 0.833 177.734 176.870 0.052 0.000 1.078 212 L CA 0.273 55.138 54.840 0.042 0.000 0.815 212 L CB 0.859 42.945 42.059 0.045 0.000 1.162 212 L HN 0.265 nan 8.230 nan 0.000 0.435 213 G N 2.631 111.464 108.800 0.054 0.000 2.515 213 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 213 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 213 G C -0.185 174.746 174.900 0.051 0.000 1.274 213 G CA -0.137 45.000 45.100 0.061 0.000 0.874 213 G HN 0.919 nan 8.290 nan 0.000 0.631 214 N N -0.582 118.145 118.700 0.046 0.000 2.270 214 N HA 0.284 5.024 4.740 0.000 0.000 0.198 214 N C -0.190 175.341 175.510 0.035 0.000 1.117 214 N CA 0.210 53.281 53.050 0.034 0.000 0.845 214 N CB 0.821 39.322 38.487 0.023 0.000 0.980 214 N HN 0.558 nan 8.380 nan 0.000 0.486 215 D N 0.064 120.493 120.400 0.048 0.000 2.419 215 D HA 0.077 4.717 4.640 0.000 0.000 0.219 215 D C -1.498 174.853 176.300 0.084 0.000 1.349 215 D CA -0.336 53.701 54.000 0.062 0.000 0.964 215 D CB 1.635 42.477 40.800 0.070 0.000 1.463 215 D HN -0.091 nan 8.370 nan 0.000 0.573 216 S N 1.593 117.334 115.700 0.069 0.000 2.460 216 S HA 0.169 4.639 4.470 0.000 0.000 0.211 216 S C 1.046 175.679 174.600 0.054 0.000 1.312 216 S CA -0.103 58.141 58.200 0.072 0.000 1.256 216 S CB -0.092 63.136 63.200 0.046 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.142 115.610 115.700 0.087 0.000 2.539 217 S HA 0.242 4.712 4.470 0.000 0.000 0.221 217 S C 0.479 174.993 174.600 -0.144 0.000 0.987 217 S CA -0.137 58.052 58.200 -0.018 0.000 0.929 217 S CB -0.145 63.053 63.200 -0.004 0.000 0.832 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 Y N 2.594 122.927 120.300 0.055 0.000 2.641 218 Y HA 0.340 4.890 4.550 0.000 0.000 0.248 218 Y C 0.873 176.895 175.900 0.204 0.000 1.170 218 Y CA -0.445 57.715 58.100 0.100 0.000 1.201 218 Y CB 0.825 39.309 38.460 0.041 0.000 1.232 218 Y HN 0.386 nan 8.280 nan 0.000 0.537 219 T N -2.106 112.609 114.554 0.267 0.000 2.837 219 T HA 0.406 4.756 4.350 0.000 0.000 0.285 219 T C -0.493 174.407 174.700 0.334 0.000 0.984 219 T CA -0.319 61.968 62.100 0.310 0.000 1.049 219 T CB 0.991 69.972 68.868 0.187 0.000 0.947 219 T HN 0.133 nan 8.240 nan 0.000 0.472 223 L N 4.116 125.261 121.223 -0.130 0.000 2.322 223 L HA 0.709 5.049 4.340 0.000 0.000 0.269 223 L C -2.167 174.627 176.870 -0.127 0.000 1.012 223 L CA -2.294 52.440 54.840 -0.176 0.000 0.815 223 L CB 1.769 43.753 42.059 -0.125 0.000 1.295 223 L HN 0.455 nan 8.230 nan 0.000 0.438 224 P HA 0.158 nan 4.420 nan 0.000 0.288 224 P C -0.748 176.578 177.300 0.043 0.000 1.267 224 P CA -0.411 62.705 63.100 0.027 0.000 0.815 224 P CB 1.777 33.570 31.700 0.156 0.000 0.989 225 V N 4.181 124.145 119.914 0.083 0.000 2.421 225 V HA 0.081 4.201 4.120 0.000 0.000 0.271 225 V C 0.919 177.088 176.094 0.125 0.000 1.031 225 V CA 0.403 62.775 62.300 0.120 0.000 1.032 225 V CB 0.409 32.371 31.823 0.232 0.000 1.009 225 V HN 0.324 nan 8.190 nan 0.000 0.477 226 V N 3.445 123.417 119.914 0.096 0.000 3.158 226 V HA 0.440 4.560 4.120 0.000 0.000 0.315 226 V C 0.043 176.185 176.094 0.079 0.000 1.148 226 V CA -1.075 61.276 62.300 0.086 0.000 1.042 226 V CB 2.298 34.165 31.823 0.073 0.000 1.101 226 V HN 0.815 nan 8.190 nan 0.000 0.448 227 E N 1.008 121.246 120.200 0.063 0.000 2.442 227 E HA 0.192 4.542 4.350 0.000 0.000 0.262 227 E C 0.101 176.732 176.600 0.052 0.000 1.004 227 E CA 0.888 57.319 56.400 0.051 0.000 0.928 227 E CB 0.029 29.751 29.700 0.037 0.000 0.937 227 E HN 0.583 nan 8.360 nan 0.000 0.446 231 R N 0.585 121.099 120.500 0.024 0.000 2.175 231 R HA 0.231 4.571 4.340 0.000 0.000 0.202 231 R C 0.780 177.084 176.300 0.006 0.000 1.018 231 R CA 0.526 56.635 56.100 0.015 0.000 1.029 231 R CB 0.578 30.890 30.300 0.021 0.000 0.959 231 R HN -0.055 nan 8.270 nan 0.000 0.480 235 S N 0.484 116.169 115.700 -0.024 0.000 2.425 235 S HA 0.015 4.485 4.470 0.000 0.000 0.225 235 S C 0.951 175.533 174.600 -0.030 0.000 1.024 235 S CA 1.350 59.536 58.200 -0.023 0.000 0.951 235 S CB 0.337 63.524 63.200 -0.023 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.365 114.165 114.554 -0.040 0.000 2.841 236 T HA 0.619 4.969 4.350 0.000 0.000 0.296 236 T C -0.350 174.311 174.700 -0.065 0.000 1.166 236 T CA -0.858 61.212 62.100 -0.050 0.000 1.007 236 T CB 1.760 70.596 68.868 -0.055 0.000 1.253 236 T HN 0.144 nan 8.240 nan 0.000 0.511 240 T N 2.070 116.540 114.554 -0.141 0.000 2.863 240 T HA 0.712 5.062 4.350 0.000 0.000 0.285 240 T C -0.179 174.581 174.700 0.100 0.000 1.009 240 T CA -0.609 61.504 62.100 0.021 0.000 0.989 240 T CB 1.439 70.284 68.868 -0.039 0.000 1.004 240 T HN 0.274 nan 8.240 nan 0.000 0.455 241 L N 2.783 124.070 121.223 0.106 0.000 2.365 241 L HA 0.596 4.936 4.340 0.000 0.000 0.273 241 L C -0.686 176.152 176.870 -0.054 0.000 1.000 241 L CA -1.048 53.818 54.840 0.044 0.000 0.819 241 L CB 1.693 43.778 42.059 0.043 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.630 124.780 121.223 -0.123 0.000 2.357 242 L HA 0.538 4.878 4.340 0.000 0.000 0.273 242 L C -0.498 176.213 176.870 -0.267 0.000 1.080 242 L CA -0.860 53.858 54.840 -0.203 0.000 0.803 242 L CB 1.374 43.263 42.059 -0.283 0.000 1.174 242 L HN 0.391 nan 8.230 nan 0.000 0.443 243 L N -0.145 120.945 121.223 -0.221 0.000 2.333 243 L HA 0.920 5.260 4.340 0.000 0.000 0.269 243 L C 0.057 176.834 176.870 -0.155 0.000 1.010 243 L CA -0.360 54.381 54.840 -0.166 0.000 0.818 243 L CB 1.611 43.649 42.059 -0.036 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.636 109.393 108.800 -0.072 0.000 2.955 244 G HA2 0.533 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.533 4.494 3.960 0.000 0.000 0.336 244 G C 0.315 175.338 174.900 0.205 0.000 1.264 244 G CA -0.032 45.188 45.100 0.199 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.237 111.146 108.800 0.182 0.000 2.393 245 G HA2 0.046 4.006 3.960 0.000 0.000 0.151 245 G HA3 0.046 4.006 3.960 0.000 0.000 0.151 245 G C 1.493 176.454 174.900 0.100 0.000 1.696 245 G CA 0.891 46.075 45.100 0.139 0.000 1.004 245 G HN 0.584 nan 8.290 nan 0.000 0.430 246 E N 0.140 120.375 120.200 0.058 0.000 2.082 246 E HA -0.123 4.227 4.350 0.000 0.000 0.215 246 E C 1.692 178.306 176.600 0.022 0.000 1.048 246 E CA 2.700 59.114 56.400 0.023 0.000 0.869 246 E CB -1.013 28.691 29.700 0.006 0.000 0.773 246 E HN 1.399 nan 8.360 nan 0.000 0.466 247 G N 0.275 109.089 108.800 0.023 0.000 3.826 247 G HA2 0.183 4.143 3.960 0.000 0.000 0.194 247 G HA3 0.183 4.143 3.960 0.000 0.000 0.194 247 G C 0.711 175.587 174.900 -0.041 0.000 2.087 247 G CA 0.696 45.794 45.100 -0.005 0.000 1.230 247 G HN 1.239 nan 8.290 nan 0.000 0.393 252 D N 0.321 120.735 120.400 0.022 0.000 2.144 252 D HA -0.010 4.630 4.640 0.000 0.000 0.200 252 D C 1.727 178.026 176.300 -0.002 0.000 0.978 252 D CA 1.575 55.622 54.000 0.077 0.000 0.833 252 D CB -0.137 40.684 40.800 0.035 0.000 0.961 252 D HN 0.282 nan 8.370 nan 0.000 0.470 253 A N 0.743 123.528 122.820 -0.059 0.000 1.933 253 A HA -0.163 4.157 4.320 0.000 0.000 0.218 253 A C 2.379 179.862 177.584 -0.168 0.000 1.175 253 A CA 1.906 53.895 52.037 -0.081 0.000 0.628 253 A CB -0.840 18.119 19.000 -0.068 0.000 0.814 253 A HN 0.168 nan 8.150 nan 0.000 0.444 254 T N -0.454 113.916 114.554 -0.308 0.000 2.674 254 T HA -0.125 4.225 4.350 0.000 0.000 0.265 254 T C 1.519 175.651 174.700 -0.947 0.000 1.039 254 T CA 1.690 63.425 62.100 -0.608 0.000 1.150 254 T CB -0.462 67.933 68.868 -0.789 0.000 0.864 254 T HN 0.395 nan 8.240 nan 0.000 0.427 255 F N 1.690 121.212 119.950 -0.712 0.000 2.202 255 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 255 F C 2.600 178.251 175.800 -0.249 0.000 1.082 255 F CA 0.605 58.254 58.000 -0.585 0.000 1.313 255 F CB -0.904 37.901 39.000 -0.325 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.182 122.636 122.820 -0.004 0.000 1.898 256 A HA -0.178 4.142 4.320 0.000 0.000 0.216 256 A C 2.378 180.013 177.584 0.085 0.000 1.181 256 A CA 1.935 53.999 52.037 0.044 0.000 0.620 256 A CB -1.159 17.850 19.000 0.015 0.000 0.819 256 A HN 0.400 nan 8.150 nan 0.000 0.442 257 S N -1.456 114.266 115.700 0.037 0.000 2.383 257 S HA -0.184 4.286 4.470 0.000 0.000 0.227 257 S C 1.744 176.534 174.600 0.318 0.000 1.026 257 S CA 1.178 59.470 58.200 0.153 0.000 0.981 257 S CB -0.647 62.622 63.200 0.115 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.185 123.526 121.300 0.068 0.000 2.379 258 W HA 0.174 4.834 4.660 -0.000 0.000 0.307 258 W C 2.601 179.148 176.519 0.048 0.000 1.200 258 W CA 0.270 57.644 57.345 0.048 0.000 1.297 258 W CB -1.306 28.183 29.460 0.048 0.000 1.140 258 W HN 0.519 nan 8.180 nan 0.000 0.507 259 E N -0.545 119.843 120.200 0.313 0.000 2.097 259 E HA -0.330 4.020 4.350 0.000 0.000 0.196 259 E C 2.117 178.807 176.600 0.149 0.000 1.000 259 E CA 2.015 58.528 56.400 0.188 0.000 0.804 259 E CB -0.298 29.491 29.700 0.148 0.000 0.740 259 E HN 0.317 nan 8.360 nan 0.000 0.454 260 H N -0.154 118.974 119.070 0.098 0.000 2.299 260 H HA 0.031 4.587 4.556 -0.000 0.000 0.302 260 H C 1.782 177.148 175.328 0.062 0.000 1.078 260 H CA 2.233 58.321 56.048 0.066 0.000 1.323 260 H CB -0.488 29.308 29.762 0.058 0.000 1.381 260 H HN 0.205 nan 8.280 nan 0.000 0.498 261 A N 0.623 123.375 122.820 -0.114 0.000 1.978 261 A HA -0.120 4.200 4.320 0.000 0.000 0.220 261 A C 2.262 179.766 177.584 -0.133 0.000 1.170 261 A CA 1.517 53.457 52.037 -0.162 0.000 0.636 261 A CB -0.881 18.132 19.000 0.021 0.000 0.810 261 A HN 0.447 nan 8.150 nan 0.000 0.448 262 L N 0.506 121.697 121.223 -0.053 0.000 2.349 262 L HA -0.111 4.229 4.340 0.000 0.000 0.220 262 L C 2.631 179.458 176.870 -0.071 0.000 1.130 262 L CA 2.306 57.118 54.840 -0.046 0.000 0.791 262 L CB -0.865 41.195 42.059 0.001 0.000 0.918 262 L HN 0.682 nan 8.230 nan 0.000 0.444 263 T N -4.760 109.727 114.554 -0.112 0.000 3.065 263 T HA 0.106 4.457 4.350 0.000 0.000 0.252 263 T C 0.800 175.432 174.700 -0.113 0.000 1.099 263 T CA -0.411 61.630 62.100 -0.098 0.000 1.063 263 T CB -0.106 68.711 68.868 -0.084 0.000 0.948 263 T HN -0.106 nan 8.240 nan 0.000 0.506 264 L N 2.598 123.729 121.223 -0.153 0.000 2.467 264 L HA 0.374 4.714 4.340 0.000 0.000 0.270 264 L C -2.189 174.631 176.870 -0.083 0.000 1.205 264 L CA -2.265 52.502 54.840 -0.122 0.000 0.828 264 L CB -0.319 41.660 42.059 -0.133 0.000 1.101 264 L HN 0.040 nan 8.230 nan 0.000 0.479 265 P HA 0.210 nan 4.420 nan 0.000 0.263 265 P C 0.730 177.984 177.300 -0.076 0.000 1.195 265 P CA 0.943 64.005 63.100 -0.064 0.000 0.762 265 P CB 0.535 32.203 31.700 -0.053 0.000 0.799 266 G N 1.668 110.416 108.800 -0.087 0.000 2.268 266 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 266 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 266 G C 0.162 174.995 174.900 -0.112 0.000 1.010 266 G CA -0.089 44.942 45.100 -0.115 0.000 0.618 266 G HN 0.538 nan 8.290 nan 0.000 0.516 267 V N 2.237 122.101 119.914 -0.083 0.000 2.521 267 V HA 0.336 4.456 4.120 0.000 0.000 0.286 267 V C 1.474 177.543 176.094 -0.041 0.000 1.034 267 V CA 0.313 62.576 62.300 -0.062 0.000 1.045 267 V CB 1.325 33.110 31.823 -0.064 0.000 0.974 267 V HN 0.346 nan 8.190 nan 0.000 0.480 268 R N 2.986 123.489 120.500 0.005 0.000 2.437 268 R HA 0.410 4.750 4.340 0.000 0.000 0.257 268 R C 0.696 177.040 176.300 0.073 0.000 0.927 268 R CA 0.663 56.801 56.100 0.064 0.000 1.078 268 R CB 1.100 31.505 30.300 0.176 0.000 1.161 268 R HN 0.966 nan 8.270 nan 0.000 0.529 269 G N 0.239 109.055 108.800 0.027 0.000 2.373 269 G HA2 0.109 4.069 3.960 0.000 0.000 0.250 269 G HA3 0.109 4.069 3.960 0.000 0.000 0.250 269 G C -2.160 172.716 174.900 -0.040 0.000 1.304 269 G CA -0.828 44.266 45.100 -0.010 0.000 0.948 269 G HN -0.035 nan 8.290 nan 0.000 0.474 270 L N 0.021 121.240 121.223 -0.008 0.000 2.354 270 L HA 0.871 5.211 4.340 0.000 0.000 0.264 270 L C 0.097 176.999 176.870 0.052 0.000 1.008 270 L CA -0.538 54.273 54.840 -0.050 0.000 0.819 270 L CB 2.227 44.210 42.059 -0.126 0.000 1.339 270 L HN 0.656 nan 8.230 nan 0.000 0.420 271 T N 1.423 115.945 114.554 -0.053 0.000 3.296 271 T HA 0.453 4.803 4.350 0.000 0.000 0.333 271 T C -0.755 173.912 174.700 -0.055 0.000 1.280 271 T CA -0.231 61.833 62.100 -0.060 0.000 1.558 271 T CB 0.538 69.328 68.868 -0.130 0.000 0.929 271 T HN 0.149 nan 8.240 nan 0.000 0.596 272 V N 1.110 121.030 119.914 0.011 0.000 2.630 272 V HA 0.878 4.998 4.120 0.000 0.000 0.305 272 V C 0.944 177.109 176.094 0.119 0.000 1.046 272 V CA -0.188 62.131 62.300 0.033 0.000 0.934 272 V CB 1.968 33.783 31.823 -0.012 0.000 1.003 272 V HN 0.776 nan 8.190 nan 0.000 0.451 273 G N 2.342 111.239 108.800 0.162 0.000 2.443 273 G HA2 0.100 4.060 3.960 0.000 0.000 0.188 273 G HA3 0.100 4.060 3.960 0.000 0.000 0.188 273 G C 1.078 176.061 174.900 0.139 0.000 1.654 273 G CA -0.115 45.098 45.100 0.188 0.000 0.685 273 G HN 0.552 nan 8.290 nan 0.000 0.694 274 R N 0.547 121.076 120.500 0.048 0.000 2.159 274 R HA -0.102 4.238 4.340 0.000 0.000 0.252 274 R C 2.521 178.892 176.300 0.118 0.000 1.144 274 R CA 2.435 58.537 56.100 0.004 0.000 0.961 274 R CB -1.269 28.992 30.300 -0.064 0.000 0.877 274 R HN 0.366 nan 8.270 nan 0.000 0.444 275 T N 0.604 115.246 114.554 0.148 0.000 2.857 275 T HA 0.053 4.403 4.350 0.000 0.000 0.266 275 T C 1.573 176.382 174.700 0.181 0.000 1.048 275 T CA 1.132 63.325 62.100 0.155 0.000 1.139 275 T CB -0.014 68.967 68.868 0.187 0.000 0.874 275 T HN 0.135 nan 8.240 nan 0.000 0.455 276 L N -0.369 120.990 121.223 0.227 0.000 2.416 276 L HA 0.368 4.708 4.340 0.000 0.000 0.216 276 L C 0.587 177.534 176.870 0.129 0.000 1.098 276 L CA 0.233 55.210 54.840 0.228 0.000 0.840 276 L CB -0.167 42.092 42.059 0.334 0.000 0.981 276 L HN 0.096 nan 8.230 nan 0.000 0.462 277 L N -0.110 121.164 121.223 0.085 0.000 2.307 277 L HA 0.283 4.623 4.340 0.000 0.000 0.282 277 L C -0.597 176.241 176.870 -0.054 0.000 1.051 277 L CA -0.746 54.056 54.840 -0.062 0.000 0.804 277 L CB 0.841 42.885 42.059 -0.025 0.000 1.197 277 L HN 0.075 nan 8.230 nan 0.000 0.431 278 Y N 0.625 120.947 120.300 0.037 0.000 3.380 278 Y HA -0.173 4.377 4.550 -0.000 0.000 0.211 278 Y C -2.272 173.647 175.900 0.033 0.000 1.394 278 Y CA -0.790 57.324 58.100 0.023 0.000 1.479 278 Y CB -2.319 36.137 38.460 -0.007 0.000 1.483 278 Y HN 0.434 nan 8.280 nan 0.000 0.566 279 P HA 0.105 nan 4.420 nan 0.000 0.277 279 P C 0.981 178.331 177.300 0.084 0.000 1.240 279 P CA -0.279 62.879 63.100 0.097 0.000 0.798 279 P CB 0.943 32.700 31.700 0.095 0.000 0.979 280 Q N 1.451 121.290 119.800 0.065 0.000 2.152 280 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 280 Q C 0.804 176.832 176.000 0.046 0.000 0.985 280 Q CA 2.329 58.161 55.803 0.049 0.000 0.863 280 Q CB -0.142 28.615 28.738 0.030 0.000 0.904 280 Q HN 0.528 nan 8.270 nan 0.000 0.422 281 D N -2.826 117.603 120.400 0.048 0.000 2.327 281 D HA 0.092 4.732 4.640 0.000 0.000 0.205 281 D C 1.240 177.563 176.300 0.039 0.000 0.989 281 D CA 0.983 55.007 54.000 0.040 0.000 0.873 281 D CB 0.132 40.954 40.800 0.038 0.000 0.955 281 D HN 0.408 nan 8.370 nan 0.000 0.515 282 G N -0.091 108.736 108.800 0.044 0.000 2.259 282 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 282 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 282 G C -0.143 174.772 174.900 0.026 0.000 1.001 282 G CA 0.021 45.142 45.100 0.035 0.000 0.627 282 G HN 0.406 nan 8.290 nan 0.000 0.501 283 D N 1.712 122.132 120.400 0.033 0.000 2.383 283 D HA 0.446 5.086 4.640 0.000 0.000 0.245 283 D C 1.809 178.134 176.300 0.042 0.000 1.263 283 D CA 0.358 54.377 54.000 0.032 0.000 0.936 283 D CB 1.183 42.002 40.800 0.031 0.000 1.053 283 D HN 0.114 nan 8.370 nan 0.000 0.507 284 V N 4.320 124.251 119.914 0.028 0.000 2.255 284 V HA -0.205 3.915 4.120 0.000 0.000 0.243 284 V C 2.578 178.708 176.094 0.061 0.000 1.038 284 V CA 1.772 64.093 62.300 0.036 0.000 1.008 284 V CB -0.923 30.898 31.823 -0.003 0.000 0.645 284 V HN 0.642 nan 8.190 nan 0.000 0.449 285 A N 0.386 123.232 122.820 0.044 0.000 1.915 285 A HA -0.294 4.026 4.320 0.000 0.000 0.220 285 A C 2.407 180.025 177.584 0.056 0.000 1.198 285 A CA 2.921 54.987 52.037 0.049 0.000 0.647 285 A CB -1.016 18.002 19.000 0.030 0.000 0.825 285 A HN 0.653 nan 8.150 nan 0.000 0.456 286 A N -0.519 122.327 122.820 0.043 0.000 1.877 286 A HA 0.172 4.492 4.320 0.000 0.000 0.216 286 A C 2.566 180.174 177.584 0.041 0.000 1.186 286 A CA 2.297 54.350 52.037 0.027 0.000 0.620 286 A CB -1.156 17.854 19.000 0.016 0.000 0.822 286 A HN 1.206 nan 8.150 nan 0.000 0.443 287 A N -0.477 122.402 122.820 0.100 0.000 1.883 287 A HA -0.042 4.278 4.320 0.000 0.000 0.217 287 A C 2.258 179.990 177.584 0.246 0.000 1.186 287 A CA 1.984 54.144 52.037 0.205 0.000 0.624 287 A CB -1.096 18.049 19.000 0.242 0.000 0.822 287 A HN 0.422 nan 8.150 nan 0.000 0.444 288 V N 0.778 120.826 119.914 0.224 0.000 2.255 288 V HA -0.286 3.834 4.120 0.000 0.000 0.247 288 V C 2.249 178.491 176.094 0.246 0.000 1.051 288 V CA 2.335 64.819 62.300 0.305 0.000 1.018 288 V CB -0.916 31.054 31.823 0.244 0.000 0.641 288 V HN 0.533 nan 8.190 nan 0.000 0.445 289 D N -0.063 120.419 120.400 0.136 0.000 2.133 289 D HA -0.173 4.467 4.640 0.000 0.000 0.195 289 D C 2.225 178.521 176.300 -0.006 0.000 0.997 289 D CA 2.086 56.130 54.000 0.073 0.000 0.840 289 D CB -0.381 40.438 40.800 0.032 0.000 0.947 289 D HN 0.443 nan 8.370 nan 0.000 0.452 290 T N 1.273 115.775 114.554 -0.087 0.000 2.607 290 T HA -0.207 4.143 4.350 0.000 0.000 0.267 290 T C 2.063 176.654 174.700 -0.182 0.000 1.049 290 T CA 2.031 63.963 62.100 -0.280 0.000 1.162 290 T CB -0.469 67.963 68.868 -0.726 0.000 0.863 290 T HN 0.241 nan 8.240 nan 0.000 0.424 291 A N 1.643 124.465 122.820 0.003 0.000 1.873 291 A HA -0.022 4.298 4.320 0.000 0.000 0.218 291 A C 2.689 180.066 177.584 -0.345 0.000 1.193 291 A CA 2.433 54.487 52.037 0.029 0.000 0.629 291 A CB -1.394 17.671 19.000 0.108 0.000 0.826 291 A HN 0.558 nan 8.150 nan 0.000 0.447 292 A N -0.428 122.195 122.820 -0.328 0.000 1.873 292 A HA -0.237 4.083 4.320 0.000 0.000 0.218 292 A C 2.211 179.780 177.584 -0.026 0.000 1.193 292 A CA 1.839 53.776 52.037 -0.166 0.000 0.629 292 A CB -0.568 18.550 19.000 0.197 0.000 0.826 292 A HN 0.562 nan 8.150 nan 0.000 0.447 293 R N -1.355 119.135 120.500 -0.017 0.000 2.249 293 R HA -0.066 4.274 4.340 0.000 0.000 0.230 293 R C 1.646 177.938 176.300 -0.014 0.000 1.121 293 R CA 0.922 57.023 56.100 0.001 0.000 0.997 293 R CB -0.317 29.969 30.300 -0.022 0.000 0.867 293 R HN 0.411 nan 8.270 nan 0.000 0.465 294 L N -0.735 120.462 121.223 -0.044 0.000 2.209 294 L HA -0.061 4.279 4.340 0.000 0.000 0.207 294 L C 1.967 178.805 176.870 -0.054 0.000 1.094 294 L CA 1.169 55.998 54.840 -0.017 0.000 0.790 294 L CB -0.047 42.043 42.059 0.052 0.000 0.932 294 L HN -0.083 nan 8.230 nan 0.000 0.447 295 V N -1.359 118.478 119.914 -0.129 0.000 2.256 295 V HA -0.162 3.958 4.120 0.000 0.000 0.240 295 V C 0.315 176.259 176.094 -0.250 0.000 1.036 295 V CA 0.939 63.105 62.300 -0.223 0.000 1.008 295 V CB -0.566 31.062 31.823 -0.325 0.000 0.648 295 V HN 0.387 nan 8.190 nan 0.000 0.453 296 H N 0.426 119.498 119.070 0.004 0.000 2.724 296 H HA 0.310 4.866 4.556 -0.000 0.000 0.278 296 H C 0.919 176.254 175.328 0.012 0.000 1.159 296 H CA 0.255 56.318 56.048 0.025 0.000 1.254 296 H CB 0.521 30.311 29.762 0.047 0.000 1.412 296 H HN 0.306 nan 8.280 nan 0.000 0.488 297 T N -1.127 113.478 114.554 0.084 0.000 3.380 297 T HA -0.038 4.312 4.350 0.000 0.000 0.250 297 T C 0.287 175.021 174.700 0.056 0.000 1.082 297 T CA -0.366 61.766 62.100 0.053 0.000 0.968 297 T CB -0.399 68.485 68.868 0.026 0.000 1.027 297 T HN 0.614 nan 8.240 nan 0.000 0.575 298 D N 0.592 121.041 120.400 0.082 0.000 2.811 298 D HA -0.145 4.495 4.640 0.000 0.000 0.231 298 D C 0.334 176.661 176.300 0.044 0.000 1.157 298 D CA 0.460 54.496 54.000 0.059 0.000 0.716 298 D CB -1.593 39.230 40.800 0.039 0.000 1.077 298 D HN 0.561 nan 8.370 nan 0.000 0.428 299 I N 0.000 120.598 120.570 0.047 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.320 61.300 0.034 0.000 1.566 299 I CB 0.000 38.018 38.000 0.031 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494