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 1m0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQLEMKKLA AQAALQYVKA DRIVGVGSGS TVNCFIEALG TIKDKIQGAV DATA SEQUENCE AASKESEELL RKQGIEVFNA NDVSSLDIYV DGADEINPQK MMIKGGGAAL DATA SEQUENCE TREKIVAALA KKFICIVDSS KQVDVLGSTF PLPVEVIPMA RSQVGRKLAA DATA SEQUENCE LGGSPEYREG VVTDNGNVIL DVHNFSILNP VEIEKELNNV AGVVTNGIFA DATA SEQUENCE LRGADVVIVG TPEGAKVID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 N N 2.844 121.545 118.700 0.002 0.000 2.447 2 N HA 0.263 5.000 4.740 -0.006 0.000 0.271 2 N C 0.238 175.748 175.510 0.000 0.000 1.226 2 N CA -0.402 52.649 53.050 0.001 0.000 0.980 2 N CB 0.499 38.987 38.487 0.002 0.000 1.206 2 N HN 0.834 nan 8.380 nan 0.000 0.558 3 Q N -1.101 118.699 119.800 -0.001 0.000 2.096 3 Q HA -0.137 4.199 4.340 -0.006 0.000 0.204 3 Q C 1.496 177.494 176.000 -0.003 0.000 0.982 3 Q CA 1.277 57.078 55.803 -0.004 0.000 0.850 3 Q CB -0.150 28.585 28.738 -0.004 0.000 0.901 3 Q HN 0.648 nan 8.270 nan 0.000 0.422 4 L N 1.181 122.404 121.223 -0.000 0.000 2.046 4 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 4 L C 1.723 178.596 176.870 0.004 0.000 1.077 4 L CA 1.921 56.762 54.840 0.002 0.000 0.747 4 L CB -0.353 41.708 42.059 0.003 0.000 0.896 4 L HN 0.201 nan 8.230 nan 0.000 0.432 5 E N -0.980 119.223 120.200 0.004 0.000 2.077 5 E HA -0.253 4.094 4.350 -0.006 0.000 0.193 5 E C 2.177 178.780 176.600 0.006 0.000 0.989 5 E CA 1.799 58.202 56.400 0.005 0.000 0.800 5 E CB -0.256 29.447 29.700 0.004 0.000 0.746 5 E HN 0.531 nan 8.360 nan 0.000 0.452 6 M N 0.462 120.064 119.600 0.002 0.000 2.175 6 M HA -0.164 4.312 4.480 -0.006 0.000 0.264 6 M C 2.042 178.342 176.300 0.000 0.000 1.063 6 M CA 1.427 56.727 55.300 -0.000 0.000 1.119 6 M CB -0.097 32.499 32.600 -0.006 0.000 1.377 6 M HN -0.047 nan 8.290 nan 0.000 0.415 7 K N 0.300 120.699 120.400 -0.001 0.000 2.097 7 K HA -0.141 4.175 4.320 -0.006 0.000 0.206 7 K C 1.920 178.530 176.600 0.017 0.000 1.049 7 K CA 1.226 57.513 56.287 -0.000 0.000 0.933 7 K CB -0.124 32.374 32.500 -0.003 0.000 0.717 7 K HN 0.314 nan 8.250 nan 0.000 0.442 8 K N 0.826 121.238 120.400 0.020 0.000 2.097 8 K HA -0.070 4.246 4.320 -0.006 0.000 0.205 8 K C 2.103 178.725 176.600 0.037 0.000 1.050 8 K CA 0.963 57.268 56.287 0.030 0.000 0.938 8 K CB -0.076 32.437 32.500 0.021 0.000 0.718 8 K HN 0.086 nan 8.250 nan 0.000 0.442 9 L N 0.386 121.624 121.223 0.026 0.000 2.027 9 L HA -0.179 4.158 4.340 -0.006 0.000 0.206 9 L C 2.607 179.498 176.870 0.036 0.000 1.074 9 L CA 1.179 56.036 54.840 0.028 0.000 0.745 9 L CB -0.595 41.474 42.059 0.018 0.000 0.898 9 L HN 0.209 nan 8.230 nan 0.000 0.433 10 A N 0.010 122.845 122.820 0.025 0.000 1.902 10 A HA -0.170 4.147 4.320 -0.006 0.000 0.217 10 A C 2.522 180.132 177.584 0.042 0.000 1.181 10 A CA 1.740 53.788 52.037 0.018 0.000 0.623 10 A CB -0.704 18.288 19.000 -0.013 0.000 0.818 10 A HN 0.410 nan 8.150 nan 0.000 0.443 11 A N -1.289 121.574 122.820 0.071 0.000 1.902 11 A HA -0.192 4.124 4.320 -0.006 0.000 0.217 11 A C 2.149 179.875 177.584 0.236 0.000 1.181 11 A CA 1.702 53.848 52.037 0.181 0.000 0.623 11 A CB -0.495 18.627 19.000 0.204 0.000 0.818 11 A HN 0.479 nan 8.150 nan 0.000 0.443 12 Q N -0.575 119.308 119.800 0.137 0.000 2.084 12 Q HA -0.129 4.207 4.340 -0.006 0.000 0.202 12 Q C 2.407 178.483 176.000 0.126 0.000 0.978 12 Q CA 1.706 57.577 55.803 0.113 0.000 0.844 12 Q CB -0.718 28.059 28.738 0.064 0.000 0.898 12 Q HN 0.656 nan 8.270 nan 0.000 0.426 13 A N 0.687 123.573 122.820 0.110 0.000 2.015 13 A HA -0.022 4.294 4.320 -0.006 0.000 0.219 13 A C 2.248 179.947 177.584 0.192 0.000 1.163 13 A CA 1.511 53.619 52.037 0.119 0.000 0.646 13 A CB -0.458 18.599 19.000 0.095 0.000 0.806 13 A HN 0.348 nan 8.150 nan 0.000 0.448 14 A N -0.005 122.931 122.820 0.193 0.000 2.019 14 A HA -0.019 4.298 4.320 -0.006 0.000 0.219 14 A C 2.014 179.822 177.584 0.373 0.000 1.164 14 A CA 1.258 53.425 52.037 0.217 0.000 0.644 14 A CB -0.579 18.365 19.000 -0.093 0.000 0.805 14 A HN 0.495 nan 8.150 nan 0.000 0.449 15 L N -0.526 120.909 121.223 0.355 0.000 2.189 15 L HA -0.260 4.077 4.340 -0.006 0.000 0.214 15 L C 2.549 179.519 176.870 0.165 0.000 1.097 15 L CA 1.064 56.062 54.840 0.264 0.000 0.764 15 L CB -0.599 41.542 42.059 0.138 0.000 0.900 15 L HN 0.409 nan 8.230 nan 0.000 0.436 16 Q N -0.722 119.146 119.800 0.113 0.000 2.297 16 Q HA -0.183 4.153 4.340 -0.006 0.000 0.208 16 Q C 1.662 177.556 176.000 -0.176 0.000 0.981 16 Q CA 1.561 57.327 55.803 -0.062 0.000 0.876 16 Q CB -0.274 28.365 28.738 -0.165 0.000 0.921 16 Q HN 0.605 nan 8.270 nan 0.000 0.446 17 Y N -0.676 119.658 120.300 0.057 0.000 2.466 17 Y HA 0.081 4.628 4.550 -0.005 0.000 0.272 17 Y C 0.706 176.643 175.900 0.060 0.000 1.169 17 Y CA -0.342 57.786 58.100 0.046 0.000 1.285 17 Y CB 0.808 39.285 38.460 0.029 0.000 1.078 17 Y HN -0.246 nan 8.280 nan 0.000 0.523 18 V N 2.103 122.135 119.914 0.196 0.000 2.470 18 V HA 0.044 4.161 4.120 -0.006 0.000 0.276 18 V C 0.043 176.189 176.094 0.086 0.000 1.040 18 V CA -0.772 61.621 62.300 0.155 0.000 1.008 18 V CB 0.680 32.597 31.823 0.157 0.000 0.990 18 V HN 0.127 nan 8.190 nan 0.000 0.477 19 K N 3.677 124.123 120.400 0.076 0.000 2.205 19 K HA 0.633 4.950 4.320 -0.006 0.000 0.279 19 K C 0.337 176.957 176.600 0.033 0.000 1.027 19 K CA -0.273 56.041 56.287 0.045 0.000 0.932 19 K CB 1.292 33.817 32.500 0.043 0.000 1.032 19 K HN 0.842 nan 8.250 nan 0.000 0.466 20 A N 2.920 125.752 122.820 0.021 0.000 2.531 20 A HA 0.011 4.328 4.320 -0.006 0.000 0.236 20 A C -0.072 177.520 177.584 0.013 0.000 1.062 20 A CA 0.188 52.234 52.037 0.016 0.000 0.760 20 A CB -0.105 18.901 19.000 0.009 0.000 0.995 20 A HN 0.974 nan 8.150 nan 0.000 0.501 21 D N -0.340 120.069 120.400 0.014 0.000 2.983 21 D HA -0.137 4.499 4.640 -0.006 0.000 0.225 21 D C 0.179 176.478 176.300 -0.000 0.000 1.174 21 D CA 1.631 55.638 54.000 0.011 0.000 0.831 21 D CB -0.819 39.984 40.800 0.006 0.000 1.104 21 D HN 0.669 nan 8.370 nan 0.000 0.421 22 R N -0.195 120.308 120.500 0.004 0.000 2.856 22 R HA 0.670 5.006 4.340 -0.006 0.000 0.258 22 R C 0.666 176.959 176.300 -0.011 0.000 1.066 22 R CA -0.936 55.156 56.100 -0.013 0.000 1.045 22 R CB 1.184 31.486 30.300 0.003 0.000 1.178 22 R HN 0.043 nan 8.270 nan 0.000 0.499 23 I N 1.689 122.229 120.570 -0.051 0.000 2.342 23 I HA 0.156 4.322 4.170 -0.006 0.000 0.291 23 I C 0.109 176.246 176.117 0.033 0.000 1.010 23 I CA -0.733 60.545 61.300 -0.037 0.000 1.308 23 I CB 1.401 39.297 38.000 -0.173 0.000 1.400 23 I HN 0.031 nan 8.210 nan 0.000 0.488 24 V N 5.262 125.228 119.914 0.087 0.000 2.509 24 V HA 0.417 4.533 4.120 -0.006 0.000 0.284 24 V C 0.788 176.969 176.094 0.145 0.000 1.047 24 V CA -0.609 61.765 62.300 0.124 0.000 0.952 24 V CB 1.369 33.292 31.823 0.167 0.000 0.988 24 V HN 0.901 nan 8.190 nan 0.000 0.469 25 G N 3.183 112.075 108.800 0.153 0.000 2.325 25 G HA2 0.540 4.497 3.960 -0.006 0.000 0.298 25 G HA3 0.540 4.497 3.960 -0.006 0.000 0.298 25 G C -0.857 174.151 174.900 0.179 0.000 1.134 25 G CA -0.228 45.013 45.100 0.235 0.000 0.876 25 G HN 0.551 nan 8.290 nan 0.000 0.452 26 V N 2.373 122.399 119.914 0.188 0.000 2.540 26 V HA 0.694 4.810 4.120 -0.006 0.000 0.302 26 V C 1.044 177.161 176.094 0.039 0.000 1.035 26 V CA -0.051 62.280 62.300 0.053 0.000 0.873 26 V CB 1.452 33.366 31.823 0.153 0.000 0.992 26 V HN 0.904 nan 8.190 nan 0.000 0.428 27 G N 2.362 111.015 108.800 -0.245 0.000 2.873 27 G HA2 0.523 4.479 3.960 -0.006 0.000 0.170 27 G HA3 0.523 4.479 3.960 -0.006 0.000 0.170 27 G C -0.099 174.812 174.900 0.019 0.000 1.608 27 G CA 0.094 45.138 45.100 -0.095 0.000 1.084 27 G HN 0.776 nan 8.290 nan 0.000 0.563 28 S N -2.797 112.906 115.700 0.004 0.000 2.570 28 S HA 0.666 5.133 4.470 -0.006 0.000 0.270 28 S C -0.255 174.346 174.600 0.000 0.000 1.149 28 S CA 0.801 59.015 58.200 0.023 0.000 0.837 28 S CB 1.186 64.417 63.200 0.051 0.000 1.124 28 S HN 2.352 nan 8.310 nan 0.000 0.465 29 G N 1.362 110.167 108.800 0.009 0.000 2.462 29 G HA2 -0.018 3.939 3.960 -0.006 0.000 0.685 29 G HA3 -0.018 3.939 3.960 -0.006 0.000 0.685 29 G C 0.691 175.591 174.900 0.000 0.000 1.295 29 G CA 0.566 45.665 45.100 -0.001 0.000 0.941 29 G HN 1.714 nan 8.290 nan 0.000 0.554 30 S N -1.403 114.294 115.700 -0.004 0.000 2.370 30 S HA -0.130 4.337 4.470 -0.006 0.000 0.226 30 S C 2.220 176.821 174.600 0.001 0.000 1.033 30 S CA 2.800 61.000 58.200 0.000 0.000 1.011 30 S CB -0.684 62.514 63.200 -0.003 0.000 0.852 30 S HN 1.268 nan 8.310 nan 0.000 0.457 31 T N 1.932 116.478 114.554 -0.013 0.000 2.812 31 T HA 0.060 4.406 4.350 -0.006 0.000 0.264 31 T C 1.901 176.613 174.700 0.020 0.000 1.042 31 T CA 1.195 63.289 62.100 -0.010 0.000 1.140 31 T CB -0.570 68.272 68.868 -0.043 0.000 0.870 31 T HN 0.263 nan 8.240 nan 0.000 0.445 32 V N 2.662 122.580 119.914 0.006 0.000 2.490 32 V HA -0.167 3.950 4.120 -0.006 0.000 0.250 32 V C 2.342 178.500 176.094 0.108 0.000 1.061 32 V CA 1.388 63.722 62.300 0.057 0.000 1.064 32 V CB -0.628 31.197 31.823 0.003 0.000 0.670 32 V HN 0.451 nan 8.190 nan 0.000 0.461 33 N N -0.464 118.269 118.700 0.055 0.000 2.223 33 N HA -0.152 4.584 4.740 -0.006 0.000 0.185 33 N C 1.750 177.286 175.510 0.043 0.000 1.016 33 N CA 1.744 54.818 53.050 0.042 0.000 0.863 33 N CB -0.692 37.808 38.487 0.022 0.000 0.983 33 N HN 0.463 nan 8.380 nan 0.000 0.429 34 C N 0.119 119.453 119.300 0.057 0.000 2.429 34 C HA -0.049 4.408 4.460 -0.006 0.000 0.277 34 C C 2.477 177.522 174.990 0.091 0.000 1.262 34 C CA -0.055 58.998 59.018 0.057 0.000 1.733 34 C CB -1.408 26.366 27.740 0.058 0.000 2.010 34 C HN 0.360 nan 8.230 nan 0.000 0.483 35 F N 1.571 121.503 119.950 -0.029 0.000 2.186 35 F HA -0.032 4.492 4.527 -0.006 0.000 0.299 35 F C 2.053 177.840 175.800 -0.022 0.000 1.090 35 F CA 1.262 59.245 58.000 -0.030 0.000 1.307 35 F CB -0.450 38.519 39.000 -0.051 0.000 1.019 35 F HN 0.169 nan 8.300 nan 0.000 0.489 36 I N 0.067 120.596 120.570 -0.067 0.000 2.286 36 I HA -0.271 3.896 4.170 -0.006 0.000 0.248 36 I C 2.240 178.261 176.117 -0.162 0.000 1.115 36 I CA 1.508 62.719 61.300 -0.149 0.000 1.392 36 I CB -0.527 37.453 38.000 -0.033 0.000 1.065 36 I HN 0.187 nan 8.210 nan 0.000 0.418 37 E N 0.984 121.127 120.200 -0.096 0.000 2.077 37 E HA -0.206 4.141 4.350 -0.006 0.000 0.193 37 E C 2.381 178.912 176.600 -0.115 0.000 0.989 37 E CA 1.277 57.629 56.400 -0.081 0.000 0.800 37 E CB -0.178 29.499 29.700 -0.039 0.000 0.746 37 E HN 0.507 nan 8.360 nan 0.000 0.452 38 A N 1.244 123.978 122.820 -0.143 0.000 1.908 38 A HA -0.186 4.131 4.320 -0.006 0.000 0.218 38 A C 2.138 179.582 177.584 -0.234 0.000 1.181 38 A CA 1.041 52.988 52.037 -0.150 0.000 0.627 38 A CB -0.496 18.442 19.000 -0.104 0.000 0.818 38 A HN 0.142 nan 8.150 nan 0.000 0.445 39 L N 0.046 121.022 121.223 -0.411 0.000 2.046 39 L HA -0.073 4.264 4.340 -0.006 0.000 0.208 39 L C 2.595 179.351 176.870 -0.190 0.000 1.077 39 L CA 2.002 56.615 54.840 -0.378 0.000 0.747 39 L CB -1.280 40.467 42.059 -0.520 0.000 0.896 39 L HN 0.378 nan 8.230 nan 0.000 0.432 40 G N -2.544 106.165 108.800 -0.152 0.000 2.462 40 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.220 40 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.220 40 G C 1.557 176.414 174.900 -0.070 0.000 1.121 40 G CA 1.246 46.292 45.100 -0.091 0.000 0.758 40 G HN 0.381 nan 8.290 nan 0.000 0.559 41 T N 0.779 115.286 114.554 -0.078 0.000 2.962 41 T HA 0.014 4.361 4.350 -0.006 0.000 0.270 41 T C 1.675 176.348 174.700 -0.046 0.000 1.088 41 T CA 1.164 63.231 62.100 -0.055 0.000 1.127 41 T CB -0.212 68.624 68.868 -0.054 0.000 0.883 41 T HN 0.593 nan 8.240 nan 0.000 0.493 42 I N -1.538 118.999 120.570 -0.056 0.000 3.621 42 I HA 0.370 4.536 4.170 -0.006 0.000 0.325 42 I C 1.411 177.507 176.117 -0.035 0.000 1.554 42 I CA -0.623 60.655 61.300 -0.038 0.000 1.053 42 I CB 0.231 38.211 38.000 -0.033 0.000 1.302 42 I HN -0.034 nan 8.210 nan 0.000 0.518 43 K N 0.480 120.857 120.400 -0.039 0.000 2.103 43 K HA -0.175 4.142 4.320 -0.006 0.000 0.207 43 K C 0.726 177.321 176.600 -0.008 0.000 1.048 43 K CA 2.065 58.335 56.287 -0.028 0.000 0.930 43 K CB -0.425 32.058 32.500 -0.029 0.000 0.716 43 K HN 0.313 nan 8.250 nan 0.000 0.444 44 D N 1.409 121.805 120.400 -0.006 0.000 2.351 44 D HA -0.146 4.490 4.640 -0.006 0.000 0.216 44 D C 1.667 177.971 176.300 0.007 0.000 0.968 44 D CA 0.998 55.000 54.000 0.003 0.000 0.899 44 D CB 0.018 40.819 40.800 0.001 0.000 0.907 44 D HN 0.490 nan 8.370 nan 0.000 0.514 45 K N 0.848 121.251 120.400 0.004 0.000 2.366 45 K HA -0.023 4.294 4.320 -0.006 0.000 0.198 45 K C 1.046 177.656 176.600 0.016 0.000 1.044 45 K CA 0.220 56.512 56.287 0.008 0.000 0.973 45 K CB 0.165 32.667 32.500 0.003 0.000 0.767 45 K HN 0.248 nan 8.250 nan 0.000 0.475 46 I N -2.623 117.960 120.570 0.021 0.000 2.863 46 I HA 0.226 4.393 4.170 -0.006 0.000 0.311 46 I C 0.847 176.997 176.117 0.055 0.000 1.026 46 I CA -0.966 60.355 61.300 0.035 0.000 1.077 46 I CB 1.898 39.921 38.000 0.039 0.000 1.262 46 I HN -0.083 nan 8.210 nan 0.000 0.461 47 Q N 2.450 122.288 119.800 0.063 0.000 2.212 47 Q HA 0.313 4.650 4.340 -0.006 0.000 0.199 47 Q C 0.648 176.795 176.000 0.245 0.000 0.950 47 Q CA 1.063 56.926 55.803 0.101 0.000 0.863 47 Q CB 0.326 29.072 28.738 0.014 0.000 0.944 47 Q HN 1.074 nan 8.270 nan 0.000 0.465 48 G N -0.793 108.147 108.800 0.234 0.000 2.336 48 G HA2 0.486 4.442 3.960 -0.006 0.000 0.286 48 G HA3 0.486 4.442 3.960 -0.006 0.000 0.286 48 G C -1.928 173.133 174.900 0.268 0.000 1.269 48 G CA -0.372 44.950 45.100 0.369 0.000 0.873 48 G HN 0.355 nan 8.290 nan 0.000 0.494 49 A N -1.625 121.388 122.820 0.321 0.000 2.587 49 A HA 0.853 5.169 4.320 -0.006 0.000 0.293 49 A C -1.517 176.216 177.584 0.248 0.000 1.087 49 A CA -0.458 51.711 52.037 0.220 0.000 0.692 49 A CB 1.879 20.964 19.000 0.142 0.000 1.291 49 A HN 1.697 nan 8.150 nan 0.000 0.407 50 V N 0.782 120.808 119.914 0.186 0.000 2.487 50 V HA 0.740 4.857 4.120 -0.006 0.000 0.298 50 V C 0.286 176.471 176.094 0.151 0.000 1.028 50 V CA 0.075 62.473 62.300 0.163 0.000 0.860 50 V CB 1.327 33.224 31.823 0.124 0.000 0.991 50 V HN 1.493 nan 8.190 nan 0.000 0.427 51 A N 3.530 126.426 122.820 0.127 0.000 2.380 51 A HA 0.855 5.172 4.320 -0.006 0.000 0.315 51 A C 0.656 178.313 177.584 0.122 0.000 1.101 51 A CA -0.009 52.107 52.037 0.132 0.000 0.771 51 A CB 1.861 20.920 19.000 0.100 0.000 1.287 51 A HN 1.228 nan 8.150 nan 0.000 0.436 52 A N 0.602 123.514 122.820 0.154 0.000 2.278 52 A HA 0.501 4.817 4.320 -0.006 0.000 0.212 52 A C 0.795 178.437 177.584 0.097 0.000 1.213 52 A CA 0.965 53.083 52.037 0.135 0.000 0.840 52 A CB -0.696 18.430 19.000 0.210 0.000 0.866 52 A HN 1.911 nan 8.150 nan 0.000 0.489 53 S N -2.269 113.479 115.700 0.079 0.000 2.547 53 S HA 0.429 4.896 4.470 -0.006 0.000 0.270 53 S C 0.060 174.689 174.600 0.048 0.000 1.150 53 S CA -0.671 57.566 58.200 0.061 0.000 0.850 53 S CB 1.168 64.403 63.200 0.057 0.000 1.118 53 S HN 0.147 nan 8.310 nan 0.000 0.461 54 K N 0.898 121.322 120.400 0.039 0.000 2.209 54 K HA -0.098 4.218 4.320 -0.006 0.000 0.204 54 K C 1.890 178.505 176.600 0.025 0.000 1.048 54 K CA 1.473 57.778 56.287 0.029 0.000 0.940 54 K CB -0.117 32.398 32.500 0.024 0.000 0.729 54 K HN 0.802 nan 8.250 nan 0.000 0.451 55 E N 0.841 121.058 120.200 0.028 0.000 2.047 55 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 55 E C 1.739 178.353 176.600 0.025 0.000 0.987 55 E CA 1.260 57.675 56.400 0.023 0.000 0.799 55 E CB 0.122 29.837 29.700 0.025 0.000 0.752 55 E HN 0.097 nan 8.360 nan 0.000 0.449 56 S N 0.646 116.367 115.700 0.034 0.000 2.382 56 S HA -0.161 4.306 4.470 -0.006 0.000 0.228 56 S C 1.706 176.325 174.600 0.032 0.000 1.027 56 S CA 1.243 59.466 58.200 0.038 0.000 0.991 56 S CB -0.216 63.017 63.200 0.055 0.000 0.823 56 S HN 0.329 nan 8.310 nan 0.000 0.469 57 E N 0.678 120.897 120.200 0.032 0.000 2.038 57 E HA -0.223 4.124 4.350 -0.006 0.000 0.195 57 E C 2.185 178.789 176.600 0.007 0.000 1.000 57 E CA 1.296 57.709 56.400 0.022 0.000 0.803 57 E CB -0.149 29.563 29.700 0.020 0.000 0.750 57 E HN 0.385 nan 8.360 nan 0.000 0.448 58 E N 0.922 121.126 120.200 0.007 0.000 2.077 58 E HA -0.159 4.187 4.350 -0.006 0.000 0.193 58 E C 1.989 178.587 176.600 -0.003 0.000 0.989 58 E CA 0.865 57.265 56.400 -0.001 0.000 0.800 58 E CB -0.115 29.586 29.700 0.002 0.000 0.746 58 E HN 0.175 nan 8.360 nan 0.000 0.452 59 L N -0.193 121.031 121.223 0.001 0.000 2.093 59 L HA -0.155 4.182 4.340 -0.006 0.000 0.208 59 L C 2.442 179.306 176.870 -0.011 0.000 1.085 59 L CA 0.788 55.626 54.840 -0.003 0.000 0.755 59 L CB -0.346 41.714 42.059 0.002 0.000 0.904 59 L HN 0.219 nan 8.230 nan 0.000 0.435 60 L N -0.714 120.504 121.223 -0.007 0.000 2.056 60 L HA -0.184 4.153 4.340 -0.006 0.000 0.207 60 L C 2.871 179.728 176.870 -0.021 0.000 1.078 60 L CA 1.251 56.083 54.840 -0.014 0.000 0.749 60 L CB -0.392 41.669 42.059 0.003 0.000 0.901 60 L HN 0.191 nan 8.230 nan 0.000 0.433 61 R N -0.233 120.254 120.500 -0.022 0.000 2.092 61 R HA -0.164 4.173 4.340 -0.006 0.000 0.231 61 R C 2.208 178.492 176.300 -0.026 0.000 1.119 61 R CA 0.948 57.030 56.100 -0.030 0.000 0.970 61 R CB -0.213 30.067 30.300 -0.033 0.000 0.864 61 R HN 0.097 nan 8.270 nan 0.000 0.440 62 K N 0.557 120.945 120.400 -0.021 0.000 2.209 62 K HA -0.084 4.233 4.320 -0.006 0.000 0.204 62 K C 1.856 178.442 176.600 -0.023 0.000 1.048 62 K CA 1.083 57.358 56.287 -0.019 0.000 0.940 62 K CB 0.098 32.589 32.500 -0.015 0.000 0.729 62 K HN 0.063 nan 8.250 nan 0.000 0.451 63 Q N -1.011 118.772 119.800 -0.027 0.000 2.403 63 Q HA 0.134 4.471 4.340 -0.006 0.000 0.203 63 Q C 0.706 176.688 176.000 -0.031 0.000 0.932 63 Q CA 0.826 56.610 55.803 -0.033 0.000 0.945 63 Q CB 0.771 29.482 28.738 -0.045 0.000 1.045 63 Q HN 0.451 nan 8.270 nan 0.000 0.511 64 G N 1.347 110.130 108.800 -0.028 0.000 2.136 64 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.242 64 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.242 64 G C 0.122 175.007 174.900 -0.025 0.000 0.989 64 G CA -0.022 45.062 45.100 -0.026 0.000 0.682 64 G HN 0.326 nan 8.290 nan 0.000 0.522 65 I N 0.878 121.432 120.570 -0.026 0.000 2.353 65 I HA 0.316 4.482 4.170 -0.006 0.000 0.293 65 I C 0.731 176.830 176.117 -0.031 0.000 0.992 65 I CA -0.675 60.616 61.300 -0.015 0.000 1.268 65 I CB 1.508 39.502 38.000 -0.011 0.000 1.387 65 I HN 0.221 nan 8.210 nan 0.000 0.478 66 E N 5.393 125.570 120.200 -0.039 0.000 2.360 66 E HA 0.233 4.579 4.350 -0.006 0.000 0.269 66 E C -1.226 175.264 176.600 -0.184 0.000 1.022 66 E CA -0.429 55.872 56.400 -0.165 0.000 0.887 66 E CB 1.091 30.620 29.700 -0.284 0.000 0.990 66 E HN 0.329 nan 8.360 nan 0.000 0.426 67 V N 5.875 125.644 119.914 -0.243 0.000 2.394 67 V HA 0.302 4.419 4.120 -0.006 0.000 0.282 67 V C -0.477 175.450 176.094 -0.278 0.000 1.031 67 V CA -0.401 61.820 62.300 -0.131 0.000 0.881 67 V CB 0.520 32.310 31.823 -0.056 0.000 0.982 67 V HN 0.532 nan 8.190 nan 0.000 0.451 68 F N 2.807 122.767 119.950 0.018 0.000 2.470 68 F HA 0.449 4.972 4.527 -0.006 0.000 0.329 68 F C 0.671 176.481 175.800 0.016 0.000 1.072 68 F CA -0.582 57.427 58.000 0.015 0.000 0.989 68 F CB 1.120 40.129 39.000 0.016 0.000 1.193 68 F HN 0.408 nan 8.300 nan 0.000 0.481 69 N N 0.986 119.806 118.700 0.200 0.000 2.530 69 N HA 0.194 4.930 4.740 -0.006 0.000 0.277 69 N C 0.714 176.290 175.510 0.111 0.000 1.168 69 N CA 0.313 53.432 53.050 0.116 0.000 0.979 69 N CB 1.758 40.291 38.487 0.077 0.000 1.141 69 N HN 0.776 nan 8.380 nan 0.000 0.459 70 A N 3.970 126.832 122.820 0.070 0.000 1.948 70 A HA -0.206 4.111 4.320 -0.006 0.000 0.220 70 A C 1.717 179.319 177.584 0.031 0.000 1.177 70 A CA 1.688 53.750 52.037 0.041 0.000 0.636 70 A CB -0.753 18.256 19.000 0.016 0.000 0.815 70 A HN 0.919 nan 8.150 nan 0.000 0.449 71 N N -0.085 118.636 118.700 0.035 0.000 2.519 71 N HA -0.101 4.635 4.740 -0.006 0.000 0.186 71 N C 0.287 175.816 175.510 0.032 0.000 1.062 71 N CA 0.923 53.989 53.050 0.027 0.000 0.910 71 N CB -0.037 38.466 38.487 0.027 0.000 0.958 71 N HN 0.450 nan 8.380 nan 0.000 0.445 72 D N 0.189 120.620 120.400 0.053 0.000 2.339 72 D HA 0.005 4.642 4.640 -0.006 0.000 0.217 72 D C 0.368 176.667 176.300 -0.001 0.000 1.050 72 D CA 0.353 54.384 54.000 0.053 0.000 0.856 72 D CB 0.370 41.251 40.800 0.135 0.000 0.922 72 D HN 0.128 nan 8.370 nan 0.000 0.518 73 V N -1.393 118.513 119.914 -0.013 0.000 2.864 73 V HA 0.505 4.621 4.120 -0.006 0.000 0.314 73 V C 0.976 177.053 176.094 -0.029 0.000 1.073 73 V CA -0.676 61.596 62.300 -0.046 0.000 0.956 73 V CB 2.024 33.807 31.823 -0.066 0.000 1.023 73 V HN -0.079 nan 8.190 nan 0.000 0.435 74 S N 1.017 116.698 115.700 -0.032 0.000 2.517 74 S HA 0.393 4.860 4.470 -0.006 0.000 0.214 74 S C 0.707 175.294 174.600 -0.022 0.000 0.991 74 S CA 0.386 58.572 58.200 -0.022 0.000 0.906 74 S CB -0.412 62.776 63.200 -0.019 0.000 0.789 74 S HN 2.152 nan 8.310 nan 0.000 0.513 75 S N -0.199 115.485 115.700 -0.027 0.000 2.645 75 S HA 0.598 5.064 4.470 -0.006 0.000 0.268 75 S C -2.002 172.584 174.600 -0.022 0.000 1.110 75 S CA -1.127 57.061 58.200 -0.021 0.000 0.823 75 S CB 0.206 63.398 63.200 -0.013 0.000 1.091 75 S HN 0.272 nan 8.310 nan 0.000 0.466 76 L N 1.704 122.922 121.223 -0.009 0.000 2.388 76 L HA 0.543 4.880 4.340 -0.006 0.000 0.264 76 L C 0.070 176.953 176.870 0.022 0.000 0.998 76 L CA -0.959 53.884 54.840 0.005 0.000 0.817 76 L CB 2.007 44.078 42.059 0.021 0.000 1.338 76 L HN 0.755 nan 8.230 nan 0.000 0.414 77 D N 1.661 122.080 120.400 0.031 0.000 2.123 77 D HA 0.049 4.686 4.640 -0.006 0.000 0.200 77 D C 0.361 176.698 176.300 0.061 0.000 0.976 77 D CA 1.547 55.574 54.000 0.046 0.000 0.831 77 D CB 0.423 41.253 40.800 0.051 0.000 0.974 77 D HN 0.464 nan 8.370 nan 0.000 0.469 78 I N -3.988 116.623 120.570 0.068 0.000 2.969 78 I HA 0.542 4.709 4.170 -0.006 0.000 0.307 78 I C -1.613 174.551 176.117 0.078 0.000 1.149 78 I CA -1.301 60.035 61.300 0.061 0.000 1.008 78 I CB 2.828 40.858 38.000 0.051 0.000 1.232 78 I HN -0.214 nan 8.210 nan 0.000 0.435 79 Y N 3.910 124.115 120.300 -0.159 0.000 2.354 79 Y HA 0.701 5.247 4.550 -0.005 0.000 0.330 79 Y C -1.750 173.925 175.900 -0.376 0.000 1.011 79 Y CA -0.774 57.165 58.100 -0.268 0.000 1.099 79 Y CB 1.849 40.073 38.460 -0.394 0.000 1.179 79 Y HN 0.480 nan 8.280 nan 0.000 0.442 80 V N 6.243 125.660 119.914 -0.829 0.000 2.370 80 V HA 0.476 4.592 4.120 -0.006 0.000 0.283 80 V C -0.806 174.713 176.094 -0.958 0.000 1.023 80 V CA -0.275 61.517 62.300 -0.847 0.000 0.857 80 V CB 1.354 32.535 31.823 -1.069 0.000 0.985 80 V HN 0.814 nan 8.190 nan 0.000 0.443 81 D N 2.313 122.296 120.400 -0.694 0.000 2.622 81 D HA 0.619 5.256 4.640 -0.006 0.000 0.255 81 D C 0.120 176.298 176.300 -0.203 0.000 1.246 81 D CA 0.054 53.767 54.000 -0.477 0.000 0.795 81 D CB 2.500 42.956 40.800 -0.574 0.000 1.369 81 D HN 0.630 nan 8.370 nan 0.000 0.425 82 G N -0.476 108.231 108.800 -0.154 0.000 2.531 82 G HA2 0.794 4.750 3.960 -0.006 0.000 0.281 82 G HA3 0.794 4.750 3.960 -0.006 0.000 0.281 82 G C -0.977 173.844 174.900 -0.132 0.000 1.382 82 G CA 0.052 45.077 45.100 -0.125 0.000 1.045 82 G HN 0.682 nan 8.290 nan 0.000 0.533 83 A N -1.848 120.873 122.820 -0.165 0.000 2.610 83 A HA 0.600 4.917 4.320 -0.006 0.000 0.291 83 A C -0.010 177.409 177.584 -0.274 0.000 1.086 83 A CA -0.339 51.563 52.037 -0.224 0.000 0.677 83 A CB 0.933 19.800 19.000 -0.221 0.000 1.278 83 A HN 0.410 nan 8.150 nan 0.000 0.414 84 D N 0.219 120.386 120.400 -0.389 0.000 2.240 84 D HA 0.105 4.741 4.640 -0.006 0.000 0.206 84 D C -0.044 175.980 176.300 -0.461 0.000 0.963 84 D CA 1.273 54.891 54.000 -0.638 0.000 0.863 84 D CB 0.612 40.569 40.800 -1.405 0.000 0.973 84 D HN 0.651 nan 8.370 nan 0.000 0.501 85 E N -0.194 119.830 120.200 -0.293 0.000 2.392 85 E HA 0.576 4.923 4.350 -0.006 0.000 0.279 85 E C -1.099 175.425 176.600 -0.127 0.000 0.964 85 E CA -0.550 55.754 56.400 -0.160 0.000 0.777 85 E CB 3.243 32.897 29.700 -0.076 0.000 1.249 85 E HN -0.107 nan 8.360 nan 0.000 0.449 86 I N 2.494 123.005 120.570 -0.098 0.000 2.610 86 I HA 0.271 4.438 4.170 -0.006 0.000 0.289 86 I C -1.589 174.488 176.117 -0.068 0.000 1.163 86 I CA -0.645 60.598 61.300 -0.096 0.000 1.044 86 I CB 1.476 39.404 38.000 -0.119 0.000 1.251 86 I HN 0.618 nan 8.210 nan 0.000 0.424 87 N N 7.801 126.466 118.700 -0.058 0.000 2.478 87 N HA 0.565 5.301 4.740 -0.006 0.000 0.275 87 N C -2.284 173.198 175.510 -0.046 0.000 1.221 87 N CA -1.883 51.141 53.050 -0.043 0.000 0.979 87 N CB 0.073 38.541 38.487 -0.032 0.000 1.202 87 N HN 0.245 nan 8.380 nan 0.000 0.564 88 P HA -0.157 nan 4.420 nan 0.000 0.221 88 P C 0.410 177.688 177.300 -0.036 0.000 1.145 88 P CA 1.487 64.567 63.100 -0.034 0.000 0.795 88 P CB 0.172 31.857 31.700 -0.025 0.000 0.775 89 Q N -0.401 119.377 119.800 -0.037 0.000 2.415 89 Q HA 0.044 4.380 4.340 -0.006 0.000 0.206 89 Q C 0.310 176.278 176.000 -0.053 0.000 0.946 89 Q CA 0.072 55.852 55.803 -0.038 0.000 0.951 89 Q CB -0.232 28.487 28.738 -0.031 0.000 1.026 89 Q HN 0.202 nan 8.270 nan 0.000 0.510 90 K N -0.835 119.524 120.400 -0.068 0.000 3.341 90 K HA -0.193 4.123 4.320 -0.006 0.000 0.305 90 K C -0.425 176.099 176.600 -0.126 0.000 1.270 90 K CA 0.642 56.866 56.287 -0.105 0.000 0.897 90 K CB -1.665 30.770 32.500 -0.108 0.000 1.264 90 K HN 0.321 nan 8.250 nan 0.000 0.468 91 M N 0.646 120.196 119.600 -0.084 0.000 2.274 91 M HA 0.411 4.888 4.480 -0.006 0.000 0.344 91 M C 0.224 176.484 176.300 -0.067 0.000 1.161 91 M CA 0.293 55.557 55.300 -0.061 0.000 1.126 91 M CB 0.916 33.501 32.600 -0.025 0.000 1.522 91 M HN 0.050 nan 8.290 nan 0.000 0.461 92 M N 2.423 121.999 119.600 -0.041 0.000 2.658 92 M HA 0.609 5.085 4.480 -0.006 0.000 0.295 92 M C -1.111 175.198 176.300 0.015 0.000 1.248 92 M CA -0.817 54.441 55.300 -0.070 0.000 0.843 92 M CB 2.608 35.088 32.600 -0.200 0.000 1.749 92 M HN 0.424 nan 8.290 nan 0.000 0.464 93 I N 1.897 122.447 120.570 -0.034 0.000 2.406 93 I HA 0.516 4.683 4.170 -0.006 0.000 0.290 93 I C -0.582 175.482 176.117 -0.089 0.000 0.999 93 I CA -0.485 60.840 61.300 0.042 0.000 1.124 93 I CB 1.406 39.467 38.000 0.101 0.000 1.289 93 I HN 0.693 nan 8.210 nan 0.000 0.441 94 K N 2.704 123.079 120.400 -0.041 0.000 2.433 94 K HA 0.767 5.084 4.320 -0.006 0.000 0.252 94 K C 0.371 177.023 176.600 0.087 0.000 1.015 94 K CA -0.575 55.628 56.287 -0.141 0.000 0.860 94 K CB 2.577 34.749 32.500 -0.547 0.000 1.359 94 K HN 0.741 nan 8.250 nan 0.000 0.452 95 G N -0.327 108.518 108.800 0.074 0.000 2.229 95 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.189 95 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.189 95 G C 0.882 175.888 174.900 0.175 0.000 1.000 95 G CA 0.111 45.301 45.100 0.150 0.000 0.663 95 G HN 0.761 nan 8.290 nan 0.000 0.493 96 G N 0.893 109.824 108.800 0.219 0.000 2.469 96 G HA2 0.174 4.131 3.960 -0.006 0.000 0.220 96 G HA3 0.174 4.131 3.960 -0.006 0.000 0.220 96 G C 1.605 176.589 174.900 0.141 0.000 1.136 96 G CA 1.629 46.913 45.100 0.307 0.000 0.759 96 G HN 1.500 nan 8.290 nan 0.000 0.562 97 G N -0.655 108.193 108.800 0.079 0.000 3.026 97 G HA2 0.398 4.354 3.960 -0.006 0.000 0.208 97 G HA3 0.398 4.354 3.960 -0.006 0.000 0.208 97 G C 1.113 176.048 174.900 0.059 0.000 1.169 97 G CA 0.744 45.877 45.100 0.055 0.000 0.788 97 G HN 1.365 nan 8.290 nan 0.000 0.533 98 A N -1.646 121.219 122.820 0.074 0.000 2.816 98 A HA -0.038 4.279 4.320 -0.006 0.000 0.270 98 A C 1.595 179.226 177.584 0.077 0.000 1.413 98 A CA 1.538 53.619 52.037 0.072 0.000 0.866 98 A CB -1.580 17.451 19.000 0.052 0.000 1.032 98 A HN 1.601 nan 8.150 nan 0.000 0.642 99 A N -0.571 122.302 122.820 0.088 0.000 2.564 99 A HA 0.538 4.855 4.320 -0.006 0.000 0.279 99 A C 1.483 179.152 177.584 0.142 0.000 1.232 99 A CA 0.612 52.708 52.037 0.098 0.000 0.950 99 A CB -0.615 18.437 19.000 0.087 0.000 1.138 99 A HN 1.711 nan 8.150 nan 0.000 0.526 100 L N -2.551 118.777 121.223 0.173 0.000 2.129 100 L HA -0.121 4.215 4.340 -0.006 0.000 0.212 100 L C 1.934 178.961 176.870 0.262 0.000 1.087 100 L CA 2.257 57.273 54.840 0.293 0.000 0.757 100 L CB -1.557 40.697 42.059 0.325 0.000 0.896 100 L HN 0.132 nan 8.230 nan 0.000 0.434 101 T N 0.274 114.917 114.554 0.147 0.000 2.701 101 T HA -0.085 4.261 4.350 -0.006 0.000 0.263 101 T C 2.025 176.769 174.700 0.073 0.000 1.040 101 T CA 1.833 63.985 62.100 0.085 0.000 1.147 101 T CB -0.182 68.719 68.868 0.056 0.000 0.865 101 T HN 0.416 nan 8.240 nan 0.000 0.426 102 R N 0.895 121.442 120.500 0.079 0.000 2.189 102 R HA 0.012 4.348 4.340 -0.006 0.000 0.218 102 R C 2.419 178.754 176.300 0.059 0.000 1.074 102 R CA 0.912 57.045 56.100 0.054 0.000 0.991 102 R CB -0.130 30.205 30.300 0.058 0.000 0.883 102 R HN 0.552 nan 8.270 nan 0.000 0.457 103 E N 0.853 121.145 120.200 0.152 0.000 2.072 103 E HA -0.172 4.174 4.350 -0.006 0.000 0.191 103 E C 1.834 178.530 176.600 0.161 0.000 0.985 103 E CA 1.017 57.549 56.400 0.221 0.000 0.801 103 E CB 0.062 29.982 29.700 0.367 0.000 0.750 103 E HN 0.178 nan 8.360 nan 0.000 0.452 104 K N 0.603 121.127 120.400 0.206 0.000 2.097 104 K HA -0.105 4.212 4.320 -0.006 0.000 0.205 104 K C 2.024 178.564 176.600 -0.100 0.000 1.050 104 K CA 0.800 57.076 56.287 -0.018 0.000 0.938 104 K CB 0.033 32.378 32.500 -0.259 0.000 0.718 104 K HN 0.073 nan 8.250 nan 0.000 0.442 105 I N 0.162 120.681 120.570 -0.084 0.000 2.202 105 I HA -0.261 3.905 4.170 -0.006 0.000 0.242 105 I C 2.007 178.021 176.117 -0.170 0.000 1.091 105 I CA 0.919 62.160 61.300 -0.099 0.000 1.368 105 I CB -0.101 37.865 38.000 -0.055 0.000 1.058 105 I HN -0.045 nan 8.210 nan 0.000 0.410 106 V N 1.008 120.765 119.914 -0.261 0.000 2.427 106 V HA -0.242 3.874 4.120 -0.006 0.000 0.248 106 V C 2.705 178.408 176.094 -0.651 0.000 1.051 106 V CA 1.780 63.838 62.300 -0.404 0.000 1.048 106 V CB -1.075 30.508 31.823 -0.400 0.000 0.666 106 V HN 0.477 nan 8.190 nan 0.000 0.456 107 A N 0.291 122.584 122.820 -0.879 0.000 1.940 107 A HA -0.128 4.189 4.320 -0.006 0.000 0.219 107 A C 2.398 179.859 177.584 -0.205 0.000 1.176 107 A CA 2.001 53.647 52.037 -0.651 0.000 0.631 107 A CB -0.699 18.170 19.000 -0.218 0.000 0.814 107 A HN 0.585 nan 8.150 nan 0.000 0.446 108 A N -0.649 122.077 122.820 -0.156 0.000 2.019 108 A HA 0.053 4.369 4.320 -0.006 0.000 0.219 108 A C 2.028 179.571 177.584 -0.069 0.000 1.164 108 A CA 1.287 53.278 52.037 -0.076 0.000 0.644 108 A CB -0.436 18.520 19.000 -0.074 0.000 0.805 108 A HN 0.480 nan 8.150 nan 0.000 0.449 109 L N -1.062 120.100 121.223 -0.102 0.000 2.418 109 L HA 0.122 4.458 4.340 -0.006 0.000 0.218 109 L C 1.380 178.225 176.870 -0.042 0.000 1.125 109 L CA 0.176 54.977 54.840 -0.066 0.000 0.835 109 L CB -0.251 41.766 42.059 -0.070 0.000 0.953 109 L HN 0.403 nan 8.230 nan 0.000 0.454 110 A N -0.376 122.415 122.820 -0.048 0.000 2.304 110 A HA 0.288 4.605 4.320 -0.006 0.000 0.301 110 A C 0.882 178.486 177.584 0.034 0.000 1.132 110 A CA -0.481 51.558 52.037 0.003 0.000 0.819 110 A CB 0.771 19.788 19.000 0.028 0.000 1.094 110 A HN 0.114 nan 8.150 nan 0.000 0.492 111 K N 0.481 120.907 120.400 0.043 0.000 2.076 111 K HA -0.015 4.301 4.320 -0.006 0.000 0.204 111 K C 0.609 177.254 176.600 0.075 0.000 1.051 111 K CA 1.118 57.435 56.287 0.051 0.000 0.949 111 K CB 0.076 32.602 32.500 0.044 0.000 0.726 111 K HN 0.586 nan 8.250 nan 0.000 0.443 112 K N 0.856 121.306 120.400 0.083 0.000 2.450 112 K HA 0.161 4.477 4.320 -0.006 0.000 0.257 112 K C -1.704 174.974 176.600 0.130 0.000 0.953 112 K CA -0.421 55.923 56.287 0.094 0.000 0.844 112 K CB 0.859 33.398 32.500 0.066 0.000 1.103 112 K HN -0.089 nan 8.250 nan 0.000 0.429 113 F N 6.734 126.694 119.950 0.017 0.000 2.404 113 F HA 0.389 4.912 4.527 -0.007 0.000 0.358 113 F C -0.469 175.279 175.800 -0.087 0.000 1.120 113 F CA -0.869 57.158 58.000 0.044 0.000 1.144 113 F CB 0.527 39.586 39.000 0.098 0.000 1.133 113 F HN 0.386 nan 8.300 nan 0.000 0.495 114 I N 7.542 128.221 120.570 0.182 0.000 2.330 114 I HA 0.158 4.325 4.170 -0.006 0.000 0.286 114 I C -0.483 175.644 176.117 0.017 0.000 1.025 114 I CA -0.602 60.664 61.300 -0.056 0.000 1.197 114 I CB 1.043 38.835 38.000 -0.347 0.000 1.358 114 I HN 0.556 nan 8.210 nan 0.000 0.467 115 C N 8.872 128.210 119.300 0.064 0.000 2.347 115 C HA 0.603 5.059 4.460 -0.006 0.000 0.353 115 C C 0.306 175.235 174.990 -0.103 0.000 1.273 115 C CA -0.600 58.433 59.018 0.025 0.000 1.861 115 C CB -0.853 26.848 27.740 -0.064 0.000 2.420 115 C HN 0.709 nan 8.230 nan 0.000 0.542 116 I N 5.302 125.790 120.570 -0.137 0.000 2.404 116 I HA 0.853 5.020 4.170 -0.006 0.000 0.293 116 I C -0.606 175.449 176.117 -0.103 0.000 0.992 116 I CA -0.440 60.780 61.300 -0.132 0.000 1.149 116 I CB 1.384 39.283 38.000 -0.169 0.000 1.315 116 I HN 0.402 nan 8.210 nan 0.000 0.446 117 V N 4.350 124.216 119.914 -0.081 0.000 3.120 117 V HA 0.304 4.421 4.120 -0.006 0.000 0.303 117 V C -1.181 174.880 176.094 -0.054 0.000 1.238 117 V CA -0.430 61.825 62.300 -0.076 0.000 1.008 117 V CB 2.916 34.686 31.823 -0.089 0.000 1.064 117 V HN 1.073 nan 8.190 nan 0.000 0.434 118 D N 1.556 121.926 120.400 -0.050 0.000 2.354 118 D HA 0.289 4.926 4.640 -0.006 0.000 0.247 118 D C 1.292 177.570 176.300 -0.037 0.000 1.138 118 D CA 0.237 54.215 54.000 -0.035 0.000 0.958 118 D CB 1.318 42.100 40.800 -0.030 0.000 1.144 118 D HN 0.552 nan 8.370 nan 0.000 0.458 119 S N 0.481 116.165 115.700 -0.027 0.000 2.402 119 S HA -0.302 4.165 4.470 -0.006 0.000 0.233 119 S C 1.884 176.468 174.600 -0.028 0.000 1.030 119 S CA 1.271 59.456 58.200 -0.025 0.000 1.003 119 S CB -1.205 61.986 63.200 -0.016 0.000 0.813 119 S HN 0.636 nan 8.310 nan 0.000 0.477 120 S N 1.519 117.203 115.700 -0.027 0.000 2.500 120 S HA 0.045 4.512 4.470 -0.006 0.000 0.239 120 S C 1.555 176.132 174.600 -0.038 0.000 0.989 120 S CA 0.377 58.562 58.200 -0.025 0.000 0.951 120 S CB -0.367 62.823 63.200 -0.018 0.000 0.759 120 S HN 0.439 nan 8.310 nan 0.000 0.523 121 K N 1.091 121.457 120.400 -0.058 0.000 2.459 121 K HA 0.185 4.502 4.320 -0.006 0.000 0.193 121 K C 0.328 176.885 176.600 -0.072 0.000 1.030 121 K CA 0.233 56.470 56.287 -0.084 0.000 1.026 121 K CB -0.146 32.288 32.500 -0.110 0.000 0.809 121 K HN 0.631 nan 8.250 nan 0.000 0.504 122 Q N 1.532 121.301 119.800 -0.052 0.000 2.296 122 Q HA 0.183 4.520 4.340 -0.006 0.000 0.263 122 Q C -0.185 175.796 176.000 -0.031 0.000 1.026 122 Q CA -0.362 55.415 55.803 -0.044 0.000 0.912 122 Q CB 1.096 29.812 28.738 -0.037 0.000 1.198 122 Q HN -0.032 nan 8.270 nan 0.000 0.407 123 V N -0.683 119.214 119.914 -0.030 0.000 3.040 123 V HA 0.382 4.499 4.120 -0.006 0.000 0.312 123 V C -0.147 175.938 176.094 -0.016 0.000 1.115 123 V CA -0.799 61.492 62.300 -0.015 0.000 0.998 123 V CB 2.259 34.080 31.823 -0.004 0.000 1.042 123 V HN 0.592 nan 8.190 nan 0.000 0.433 124 D N 1.150 121.544 120.400 -0.009 0.000 2.240 124 D HA 0.124 4.760 4.640 -0.006 0.000 0.206 124 D C 0.437 176.731 176.300 -0.011 0.000 0.963 124 D CA 1.317 55.310 54.000 -0.011 0.000 0.863 124 D CB 0.886 41.680 40.800 -0.009 0.000 0.973 124 D HN 0.411 nan 8.370 nan 0.000 0.501 125 V N 2.584 122.495 119.914 -0.005 0.000 2.378 125 V HA 0.214 4.330 4.120 -0.006 0.000 0.288 125 V C 0.278 176.376 176.094 0.005 0.000 1.016 125 V CA -0.672 61.624 62.300 -0.006 0.000 0.840 125 V CB 2.098 33.918 31.823 -0.006 0.000 0.994 125 V HN -0.002 nan 8.190 nan 0.000 0.431 126 L N 4.297 125.522 121.223 0.003 0.000 2.485 126 L HA 0.362 4.698 4.340 -0.006 0.000 0.275 126 L C 1.542 178.437 176.870 0.041 0.000 1.207 126 L CA 1.297 56.153 54.840 0.025 0.000 0.855 126 L CB 0.332 42.406 42.059 0.025 0.000 1.114 126 L HN 0.973 nan 8.230 nan 0.000 0.485 127 G N 1.156 110.012 108.800 0.093 0.000 2.199 127 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.254 127 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.254 127 G C 1.071 176.028 174.900 0.096 0.000 0.982 127 G CA 0.707 45.875 45.100 0.114 0.000 0.632 127 G HN 0.748 nan 8.290 nan 0.000 0.529 128 S N -0.402 115.342 115.700 0.073 0.000 2.406 128 S HA 0.057 4.524 4.470 -0.006 0.000 0.228 128 S C 2.052 176.703 174.600 0.085 0.000 1.020 128 S CA 2.164 60.402 58.200 0.063 0.000 0.965 128 S CB -0.304 62.919 63.200 0.039 0.000 0.798 128 S HN 1.559 nan 8.310 nan 0.000 0.488 129 T N -2.670 111.953 114.554 0.114 0.000 3.044 129 T HA 0.449 4.796 4.350 -0.006 0.000 0.260 129 T C -0.361 174.482 174.700 0.238 0.000 1.019 129 T CA -0.613 61.570 62.100 0.138 0.000 0.921 129 T CB -0.338 68.597 68.868 0.111 0.000 1.053 129 T HN 0.306 nan 8.240 nan 0.000 0.533 130 F N 2.422 122.389 119.950 0.028 0.000 2.604 130 F HA 0.556 5.080 4.527 -0.005 0.000 0.316 130 F C -2.866 172.934 175.800 -0.000 0.000 1.136 130 F CA -2.054 55.954 58.000 0.014 0.000 0.989 130 F CB 2.085 41.088 39.000 0.005 0.000 1.258 130 F HN -0.182 nan 8.300 nan 0.000 0.451 131 P HA 0.170 nan 4.420 nan 0.000 0.275 131 P C -0.823 176.270 177.300 -0.345 0.000 1.227 131 P CA -0.308 62.493 63.100 -0.499 0.000 0.781 131 P CB 1.666 32.799 31.700 -0.945 0.000 0.906 132 L N 6.398 127.568 121.223 -0.089 0.000 2.418 132 L HA 0.288 4.625 4.340 -0.006 0.000 0.274 132 L C -2.460 174.396 176.870 -0.023 0.000 1.135 132 L CA -1.611 53.259 54.840 0.048 0.000 0.870 132 L CB -0.281 41.875 42.059 0.162 0.000 1.154 132 L HN 0.241 nan 8.230 nan 0.000 0.462 133 P HA 0.273 nan 4.420 nan 0.000 0.285 133 P C -1.394 175.941 177.300 0.058 0.000 1.259 133 P CA -0.241 62.886 63.100 0.044 0.000 0.794 133 P CB 1.389 33.163 31.700 0.124 0.000 0.940 134 V N 2.909 122.837 119.914 0.023 0.000 2.525 134 V HA 0.268 4.384 4.120 -0.006 0.000 0.299 134 V C 0.066 176.182 176.094 0.037 0.000 1.034 134 V CA -0.665 61.652 62.300 0.028 0.000 0.863 134 V CB 1.603 33.420 31.823 -0.010 0.000 0.999 134 V HN 0.490 nan 8.190 nan 0.000 0.423 135 E N 3.559 123.789 120.200 0.050 0.000 2.259 135 E HA 0.587 4.934 4.350 -0.006 0.000 0.281 135 E C -1.340 175.282 176.600 0.037 0.000 1.027 135 E CA -0.263 56.167 56.400 0.050 0.000 0.838 135 E CB 1.492 31.226 29.700 0.056 0.000 1.066 135 E HN 0.501 nan 8.360 nan 0.000 0.401 136 V N 5.612 125.549 119.914 0.040 0.000 2.709 136 V HA 0.246 4.362 4.120 -0.006 0.000 0.308 136 V C -0.045 176.063 176.094 0.023 0.000 1.062 136 V CA -1.037 61.279 62.300 0.026 0.000 0.901 136 V CB 1.733 33.571 31.823 0.024 0.000 1.003 136 V HN 0.701 nan 8.190 nan 0.000 0.425 137 I N 5.612 126.189 120.570 0.012 0.000 2.752 137 I HA 0.057 4.224 4.170 -0.006 0.000 0.289 137 I C -1.074 175.043 176.117 -0.001 0.000 1.197 137 I CA -1.330 59.974 61.300 0.007 0.000 1.432 137 I CB 0.685 38.686 38.000 0.001 0.000 1.359 137 I HN 0.478 nan 8.210 nan 0.000 0.571 138 P HA -0.213 nan 4.420 nan 0.000 0.216 138 P C 1.837 179.114 177.300 -0.038 0.000 1.157 138 P CA 1.628 64.715 63.100 -0.022 0.000 0.880 138 P CB 0.010 31.700 31.700 -0.017 0.000 0.791 139 M N -2.500 117.084 119.600 -0.027 0.000 2.549 139 M HA 0.109 4.585 4.480 -0.006 0.000 0.260 139 M C 1.572 177.854 176.300 -0.030 0.000 1.076 139 M CA 1.958 57.239 55.300 -0.031 0.000 1.090 139 M CB -0.483 32.104 32.600 -0.021 0.000 1.418 139 M HN -0.197 nan 8.290 nan 0.000 0.486 140 A N 0.691 123.496 122.820 -0.025 0.000 2.308 140 A HA 0.152 4.468 4.320 -0.006 0.000 0.217 140 A C 2.144 179.712 177.584 -0.027 0.000 1.216 140 A CA 0.062 52.086 52.037 -0.022 0.000 0.864 140 A CB -0.610 18.382 19.000 -0.013 0.000 0.902 140 A HN 0.638 nan 8.150 nan 0.000 0.499 141 R N 0.516 120.992 120.500 -0.039 0.000 2.133 141 R HA -0.194 4.143 4.340 -0.006 0.000 0.245 141 R C 1.938 178.212 176.300 -0.043 0.000 1.137 141 R CA 2.441 58.512 56.100 -0.048 0.000 0.947 141 R CB -0.322 29.916 30.300 -0.103 0.000 0.865 141 R HN 0.452 nan 8.270 nan 0.000 0.437 142 S N 0.912 116.583 115.700 -0.049 0.000 2.355 142 S HA -0.202 4.265 4.470 -0.006 0.000 0.222 142 S C 1.887 176.471 174.600 -0.027 0.000 1.031 142 S CA 1.500 59.677 58.200 -0.038 0.000 0.993 142 S CB -0.254 62.922 63.200 -0.039 0.000 0.859 142 S HN 0.600 nan 8.310 nan 0.000 0.453 143 Q N 0.950 120.736 119.800 -0.024 0.000 2.167 143 Q HA -0.033 4.304 4.340 -0.006 0.000 0.202 143 Q C 1.948 177.937 176.000 -0.018 0.000 0.970 143 Q CA 1.419 57.211 55.803 -0.018 0.000 0.855 143 Q CB -0.559 28.169 28.738 -0.015 0.000 0.911 143 Q HN 0.374 nan 8.270 nan 0.000 0.438 144 V N 1.695 121.597 119.914 -0.020 0.000 2.427 144 V HA -0.132 3.984 4.120 -0.006 0.000 0.248 144 V C 2.464 178.539 176.094 -0.032 0.000 1.051 144 V CA 1.803 64.090 62.300 -0.022 0.000 1.048 144 V CB -0.985 30.827 31.823 -0.019 0.000 0.666 144 V HN 0.638 nan 8.190 nan 0.000 0.456 145 G N -0.204 108.579 108.800 -0.028 0.000 2.418 145 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.217 145 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.217 145 G C 1.756 176.637 174.900 -0.032 0.000 1.158 145 G CA 0.578 45.659 45.100 -0.032 0.000 0.771 145 G HN 0.407 nan 8.290 nan 0.000 0.545 146 R N 0.028 120.514 120.500 -0.023 0.000 2.081 146 R HA -0.046 4.290 4.340 -0.006 0.000 0.235 146 R C 2.504 178.795 176.300 -0.016 0.000 1.131 146 R CA 1.444 57.535 56.100 -0.016 0.000 0.960 146 R CB -0.171 30.122 30.300 -0.011 0.000 0.856 146 R HN 0.260 nan 8.270 nan 0.000 0.436 147 K N 1.292 121.681 120.400 -0.018 0.000 2.057 147 K HA -0.071 4.245 4.320 -0.006 0.000 0.206 147 K C 1.894 178.479 176.600 -0.025 0.000 1.050 147 K CA 1.214 57.494 56.287 -0.012 0.000 0.935 147 K CB -0.269 32.225 32.500 -0.010 0.000 0.715 147 K HN 0.088 nan 8.250 nan 0.000 0.439 148 L N -0.069 121.114 121.223 -0.066 0.000 2.083 148 L HA -0.113 4.224 4.340 -0.006 0.000 0.209 148 L C 2.433 179.235 176.870 -0.113 0.000 1.083 148 L CA 1.235 55.988 54.840 -0.146 0.000 0.752 148 L CB -0.581 41.351 42.059 -0.213 0.000 0.899 148 L HN 0.278 nan 8.230 nan 0.000 0.433 149 A N -0.046 122.739 122.820 -0.057 0.000 1.929 149 A HA -0.074 4.242 4.320 -0.006 0.000 0.216 149 A C 2.532 180.126 177.584 0.017 0.000 1.176 149 A CA 1.395 53.422 52.037 -0.018 0.000 0.628 149 A CB -0.595 18.399 19.000 -0.010 0.000 0.816 149 A HN 0.367 nan 8.150 nan 0.000 0.444 150 A N -0.261 122.569 122.820 0.016 0.000 1.972 150 A HA -0.016 4.300 4.320 -0.006 0.000 0.219 150 A C 1.962 179.583 177.584 0.062 0.000 1.169 150 A CA 1.344 53.401 52.037 0.032 0.000 0.635 150 A CB -0.542 18.472 19.000 0.023 0.000 0.810 150 A HN 0.467 nan 8.150 nan 0.000 0.446 151 L N -1.508 119.767 121.223 0.086 0.000 2.610 151 L HA 0.114 4.451 4.340 -0.006 0.000 0.232 151 L C 1.726 178.757 176.870 0.267 0.000 1.149 151 L CA 0.634 55.581 54.840 0.179 0.000 0.872 151 L CB -0.181 42.028 42.059 0.251 0.000 0.992 151 L HN 0.625 nan 8.230 nan 0.000 0.447 152 G N -0.781 108.131 108.800 0.186 0.000 2.179 152 G HA2 -0.190 3.767 3.960 -0.006 0.000 0.220 152 G HA3 -0.190 3.767 3.960 -0.006 0.000 0.220 152 G C 0.477 175.525 174.900 0.247 0.000 0.990 152 G CA -0.281 44.938 45.100 0.198 0.000 0.646 152 G HN 0.495 nan 8.290 nan 0.000 0.517 153 G N -0.464 108.438 108.800 0.170 0.000 2.522 153 G HA2 0.562 4.518 3.960 -0.006 0.000 0.304 153 G HA3 0.562 4.518 3.960 -0.006 0.000 0.304 153 G C -0.076 174.820 174.900 -0.008 0.000 1.210 153 G CA 0.432 45.553 45.100 0.034 0.000 0.960 153 G HN 0.811 nan 8.290 nan 0.000 0.497 154 S N 2.290 117.993 115.700 0.006 0.000 2.406 154 S HA 0.390 4.857 4.470 -0.006 0.000 0.224 154 S C -2.530 172.087 174.600 0.029 0.000 1.426 154 S CA -0.731 57.488 58.200 0.032 0.000 1.179 154 S CB 1.641 64.885 63.200 0.073 0.000 1.042 154 S HN 0.525 nan 8.310 nan 0.000 0.479 155 P HA 0.175 nan 4.420 nan 0.000 0.271 155 P C -0.643 176.682 177.300 0.041 0.000 1.216 155 P CA -0.065 63.015 63.100 -0.033 0.000 0.771 155 P CB 0.778 32.440 31.700 -0.063 0.000 0.864 156 E N 2.852 123.088 120.200 0.060 0.000 2.263 156 E HA 0.200 4.546 4.350 -0.006 0.000 0.268 156 E C -1.351 175.297 176.600 0.081 0.000 0.884 156 E CA -0.989 55.467 56.400 0.093 0.000 0.766 156 E CB 1.165 30.952 29.700 0.145 0.000 1.196 156 E HN 0.426 nan 8.360 nan 0.000 0.416 157 Y N 4.154 124.454 120.300 0.000 0.000 2.442 157 Y HA 0.170 4.719 4.550 -0.002 0.000 0.330 157 Y C -0.006 175.896 175.900 0.003 0.000 1.129 157 Y CA -0.311 57.787 58.100 -0.004 0.000 1.365 157 Y CB 0.671 39.129 38.460 -0.005 0.000 1.233 157 Y HN 0.474 nan 8.280 nan 0.000 0.529 158 R N 5.448 125.557 120.500 -0.652 0.000 2.325 158 R HA 0.030 4.367 4.340 -0.006 0.000 0.323 158 R C -0.459 175.224 176.300 -1.029 0.000 1.177 158 R CA -0.418 55.327 56.100 -0.591 0.000 1.018 158 R CB -0.053 30.080 30.300 -0.279 0.000 1.070 158 R HN 0.732 nan 8.270 nan 0.000 0.495 159 E N 2.157 121.876 120.200 -0.802 0.000 2.752 159 E HA -0.081 4.265 4.350 -0.006 0.000 0.241 159 E C 1.039 177.513 176.600 -0.211 0.000 1.016 159 E CA 1.727 57.828 56.400 -0.499 0.000 0.952 159 E CB 0.074 29.677 29.700 -0.161 0.000 0.921 159 E HN 0.791 nan 8.360 nan 0.000 0.515 160 G N 2.648 111.438 108.800 -0.017 0.000 2.212 160 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.266 160 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.266 160 G C 0.275 175.195 174.900 0.033 0.000 0.978 160 G CA 0.227 45.364 45.100 0.061 0.000 0.632 160 G HN 0.540 nan 8.290 nan 0.000 0.537 161 V N 0.763 120.658 119.914 -0.032 0.000 2.583 161 V HA 0.573 4.689 4.120 -0.006 0.000 0.287 161 V C 0.592 176.718 176.094 0.053 0.000 1.051 161 V CA -0.315 61.980 62.300 -0.008 0.000 1.010 161 V CB 1.718 33.507 31.823 -0.056 0.000 0.988 161 V HN 0.314 nan 8.190 nan 0.000 0.478 162 V N 3.685 123.628 119.914 0.049 0.000 2.709 162 V HA 0.493 4.609 4.120 -0.006 0.000 0.308 162 V C 0.266 176.388 176.094 0.047 0.000 1.062 162 V CA -0.586 61.750 62.300 0.059 0.000 0.901 162 V CB 2.426 34.282 31.823 0.055 0.000 1.003 162 V HN 1.017 nan 8.190 nan 0.000 0.425 163 T N -0.742 113.842 114.554 0.050 0.000 2.816 163 T HA 0.201 4.547 4.350 -0.006 0.000 0.282 163 T C 0.706 175.430 174.700 0.041 0.000 0.993 163 T CA -0.454 61.674 62.100 0.047 0.000 0.994 163 T CB 0.769 69.668 68.868 0.052 0.000 1.025 163 T HN 0.568 nan 8.240 nan 0.000 0.529 164 D N 0.509 120.933 120.400 0.041 0.000 2.311 164 D HA -0.079 4.558 4.640 -0.006 0.000 0.212 164 D C 1.246 177.565 176.300 0.032 0.000 0.972 164 D CA 0.843 54.864 54.000 0.035 0.000 0.887 164 D CB -0.109 40.713 40.800 0.038 0.000 0.915 164 D HN 0.526 nan 8.370 nan 0.000 0.497 165 N N -0.543 118.178 118.700 0.035 0.000 2.280 165 N HA 0.098 4.835 4.740 -0.006 0.000 0.192 165 N C 1.284 176.811 175.510 0.028 0.000 1.109 165 N CA 0.669 53.737 53.050 0.030 0.000 0.855 165 N CB 1.379 39.885 38.487 0.031 0.000 0.974 165 N HN 0.158 nan 8.380 nan 0.000 0.482 166 G N 0.991 109.810 108.800 0.032 0.000 2.132 166 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.234 166 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.234 166 G C -0.122 174.799 174.900 0.036 0.000 0.989 166 G CA -0.299 44.820 45.100 0.031 0.000 0.676 166 G HN 0.283 nan 8.290 nan 0.000 0.522 167 N N -0.599 118.127 118.700 0.043 0.000 2.518 167 N HA 0.702 5.439 4.740 -0.006 0.000 0.284 167 N C 0.600 176.154 175.510 0.073 0.000 1.230 167 N CA 0.174 53.253 53.050 0.049 0.000 0.941 167 N CB 2.065 40.578 38.487 0.043 0.000 1.219 167 N HN 0.706 nan 8.380 nan 0.000 0.560 168 V N -1.811 118.158 119.914 0.091 0.000 3.096 168 V HA 0.627 4.744 4.120 -0.006 0.000 0.319 168 V C -0.193 175.977 176.094 0.126 0.000 1.082 168 V CA -0.638 61.757 62.300 0.158 0.000 1.022 168 V CB 1.314 33.285 31.823 0.246 0.000 1.103 168 V HN 0.367 nan 8.190 nan 0.000 0.455 169 I N 2.140 122.788 120.570 0.130 0.000 2.545 169 I HA 0.516 4.682 4.170 -0.006 0.000 0.292 169 I C -1.000 175.160 176.117 0.072 0.000 1.040 169 I CA -0.572 60.770 61.300 0.070 0.000 1.068 169 I CB 1.668 39.684 38.000 0.026 0.000 1.251 169 I HN 0.481 nan 8.210 nan 0.000 0.424 170 L N 5.464 126.713 121.223 0.045 0.000 2.333 170 L HA 0.463 4.800 4.340 -0.006 0.000 0.280 170 L C -0.244 176.594 176.870 -0.054 0.000 1.004 170 L CA -0.348 54.505 54.840 0.022 0.000 0.820 170 L CB 1.282 43.351 42.059 0.017 0.000 1.247 170 L HN 0.389 nan 8.230 nan 0.000 0.416 171 D N 2.866 123.204 120.400 -0.103 0.000 2.233 171 D HA 0.339 4.975 4.640 -0.006 0.000 0.240 171 D C -0.616 175.505 176.300 -0.298 0.000 1.074 171 D CA -0.235 53.629 54.000 -0.227 0.000 0.838 171 D CB 2.615 43.231 40.800 -0.306 0.000 1.124 171 D HN 0.100 nan 8.370 nan 0.000 0.475 172 V N 4.460 124.183 119.914 -0.319 0.000 2.348 172 V HA 0.109 4.226 4.120 -0.006 0.000 0.270 172 V C 0.548 176.474 176.094 -0.280 0.000 1.037 172 V CA -0.570 61.544 62.300 -0.309 0.000 0.872 172 V CB 0.560 32.107 31.823 -0.461 0.000 1.002 172 V HN 0.443 nan 8.190 nan 0.000 0.464 173 H N 4.407 123.436 119.070 -0.067 0.000 2.508 173 H HA 0.314 4.866 4.556 -0.007 0.000 0.358 173 H C 0.586 175.949 175.328 0.058 0.000 1.212 173 H CA -0.252 55.788 56.048 -0.014 0.000 1.356 173 H CB 0.913 30.655 29.762 -0.034 0.000 1.525 173 H HN 0.691 nan 8.280 nan 0.000 0.578 174 N N 0.474 119.301 118.700 0.212 0.000 2.725 174 N HA -0.257 4.480 4.740 -0.006 0.000 0.251 174 N C -0.891 174.777 175.510 0.263 0.000 1.031 174 N CA 0.691 53.847 53.050 0.178 0.000 0.720 174 N CB -1.421 37.148 38.487 0.136 0.000 0.930 174 N HN 0.432 nan 8.380 nan 0.000 0.543 175 F N 0.546 120.511 119.950 0.024 0.000 2.794 175 F HA 0.271 4.796 4.527 -0.004 0.000 0.353 175 F C 0.011 175.821 175.800 0.018 0.000 1.371 175 F CA -0.589 57.420 58.000 0.015 0.000 1.173 175 F CB 0.597 39.598 39.000 0.002 0.000 1.693 175 F HN -0.142 nan 8.300 nan 0.000 0.606 176 S N 3.750 119.412 115.700 -0.063 0.000 2.562 176 S HA 0.439 4.906 4.470 -0.006 0.000 0.281 176 S C 0.232 174.682 174.600 -0.251 0.000 1.333 176 S CA -0.080 58.065 58.200 -0.091 0.000 1.052 176 S CB 0.559 63.726 63.200 -0.055 0.000 0.884 176 S HN 0.398 nan 8.310 nan 0.000 0.506 177 I N 4.443 124.910 120.570 -0.172 0.000 2.442 177 I HA 0.166 4.332 4.170 -0.006 0.000 0.279 177 I C 0.730 176.775 176.117 -0.120 0.000 1.081 177 I CA -0.121 61.055 61.300 -0.207 0.000 1.197 177 I CB 0.473 38.404 38.000 -0.115 0.000 1.394 177 I HN 0.604 nan 8.210 nan 0.000 0.488 178 L N 3.875 125.022 121.223 -0.128 0.000 2.201 178 L HA -0.035 4.302 4.340 -0.006 0.000 0.212 178 L C 0.474 177.307 176.870 -0.062 0.000 1.105 178 L CA 1.120 55.912 54.840 -0.080 0.000 0.775 178 L CB -0.234 41.780 42.059 -0.075 0.000 0.913 178 L HN 0.624 nan 8.230 nan 0.000 0.440 179 N N -0.858 117.800 118.700 -0.070 0.000 2.790 179 N HA 0.187 4.924 4.740 -0.006 0.000 0.256 179 N C -2.072 173.415 175.510 -0.037 0.000 1.409 179 N CA -1.054 51.969 53.050 -0.046 0.000 0.799 179 N CB 1.335 39.796 38.487 -0.043 0.000 1.170 179 N HN -0.132 nan 8.380 nan 0.000 0.507 180 P HA -0.137 nan 4.420 nan 0.000 0.215 180 P C 1.616 178.920 177.300 0.006 0.000 1.157 180 P CA 0.786 63.885 63.100 -0.002 0.000 0.874 180 P CB 0.622 32.325 31.700 0.005 0.000 0.790 181 V N -0.163 119.750 119.914 -0.002 0.000 2.295 181 V HA -0.250 3.867 4.120 -0.006 0.000 0.246 181 V C 2.283 178.377 176.094 -0.001 0.000 1.049 181 V CA 2.049 64.347 62.300 -0.003 0.000 1.024 181 V CB -1.339 30.479 31.823 -0.008 0.000 0.648 181 V HN 0.079 nan 8.190 nan 0.000 0.447 182 E N 0.163 120.361 120.200 -0.004 0.000 2.085 182 E HA -0.178 4.168 4.350 -0.006 0.000 0.194 182 E C 2.071 178.677 176.600 0.011 0.000 0.994 182 E CA 1.308 57.707 56.400 -0.001 0.000 0.801 182 E CB -0.296 29.399 29.700 -0.008 0.000 0.743 182 E HN 0.419 nan 8.360 nan 0.000 0.453 183 I N 0.793 121.372 120.570 0.015 0.000 2.353 183 I HA -0.169 3.997 4.170 -0.006 0.000 0.248 183 I C 2.366 178.519 176.117 0.061 0.000 1.119 183 I CA 1.161 62.490 61.300 0.049 0.000 1.417 183 I CB -1.033 36.999 38.000 0.054 0.000 1.078 183 I HN 0.243 nan 8.210 nan 0.000 0.421 184 E N 1.706 121.931 120.200 0.041 0.000 2.058 184 E HA -0.251 4.095 4.350 -0.006 0.000 0.194 184 E C 2.152 178.759 176.600 0.012 0.000 0.997 184 E CA 1.588 58.005 56.400 0.028 0.000 0.801 184 E CB 0.112 29.815 29.700 0.005 0.000 0.746 184 E HN 0.412 nan 8.360 nan 0.000 0.450 185 K N 0.313 120.717 120.400 0.006 0.000 2.057 185 K HA -0.197 4.120 4.320 -0.006 0.000 0.207 185 K C 2.287 178.893 176.600 0.010 0.000 1.049 185 K CA 1.484 57.771 56.287 0.000 0.000 0.931 185 K CB -0.160 32.338 32.500 -0.002 0.000 0.714 185 K HN 0.211 nan 8.250 nan 0.000 0.440 186 E N 1.325 121.538 120.200 0.022 0.000 2.038 186 E HA -0.198 4.148 4.350 -0.006 0.000 0.195 186 E C 1.952 178.571 176.600 0.031 0.000 1.000 186 E CA 1.083 57.500 56.400 0.029 0.000 0.803 186 E CB -0.038 29.688 29.700 0.043 0.000 0.750 186 E HN 0.205 nan 8.360 nan 0.000 0.448 187 L N 0.935 122.184 121.223 0.043 0.000 2.191 187 L HA -0.164 4.173 4.340 -0.006 0.000 0.212 187 L C 2.108 178.988 176.870 0.016 0.000 1.103 187 L CA 0.627 55.488 54.840 0.036 0.000 0.769 187 L CB -0.494 41.596 42.059 0.050 0.000 0.908 187 L HN 0.181 nan 8.230 nan 0.000 0.438 188 N N 0.216 118.921 118.700 0.007 0.000 2.443 188 N HA -0.130 4.606 4.740 -0.006 0.000 0.184 188 N C 1.191 176.699 175.510 -0.004 0.000 1.037 188 N CA 0.845 53.891 53.050 -0.006 0.000 0.896 188 N CB -0.205 38.273 38.487 -0.016 0.000 0.959 188 N HN 0.387 nan 8.380 nan 0.000 0.442 189 N N -0.155 118.547 118.700 0.002 0.000 2.230 189 N HA 0.052 4.788 4.740 -0.006 0.000 0.202 189 N C -0.519 174.993 175.510 0.003 0.000 1.119 189 N CA 0.034 53.085 53.050 0.002 0.000 0.851 189 N CB 1.305 39.793 38.487 0.003 0.000 0.990 189 N HN -0.055 nan 8.380 nan 0.000 0.497 190 V N 1.995 121.912 119.914 0.005 0.000 2.408 190 V HA 0.274 4.390 4.120 -0.006 0.000 0.267 190 V C 0.620 176.714 176.094 -0.000 0.000 1.047 190 V CA -1.038 61.264 62.300 0.003 0.000 0.937 190 V CB 0.720 32.545 31.823 0.004 0.000 0.999 190 V HN 0.166 nan 8.190 nan 0.000 0.472 191 A N 4.468 127.287 122.820 -0.001 0.000 2.548 191 A HA 0.504 4.820 4.320 -0.006 0.000 0.247 191 A C 1.518 179.100 177.584 -0.004 0.000 1.067 191 A CA 0.759 52.794 52.037 -0.003 0.000 0.757 191 A CB -0.404 18.594 19.000 -0.003 0.000 0.996 191 A HN 2.003 nan 8.150 nan 0.000 0.504 192 G N 1.164 109.962 108.800 -0.003 0.000 2.254 192 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.225 192 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.225 192 G C 0.238 175.138 174.900 0.000 0.000 1.003 192 G CA -0.001 45.097 45.100 -0.003 0.000 0.622 192 G HN 1.404 nan 8.290 nan 0.000 0.507 193 V N 2.054 121.968 119.914 0.000 0.000 2.455 193 V HA 0.378 4.495 4.120 -0.006 0.000 0.273 193 V C 1.708 177.804 176.094 0.004 0.000 1.045 193 V CA 0.309 62.611 62.300 0.003 0.000 0.976 193 V CB 1.464 33.288 31.823 0.003 0.000 0.993 193 V HN 0.184 nan 8.190 nan 0.000 0.475 194 V N 4.103 124.023 119.914 0.009 0.000 2.374 194 V HA 0.079 4.196 4.120 -0.006 0.000 0.241 194 V C 0.861 176.957 176.094 0.003 0.000 1.034 194 V CA 1.391 63.696 62.300 0.008 0.000 1.037 194 V CB 0.107 31.940 31.823 0.016 0.000 0.682 194 V HN 0.927 nan 8.190 nan 0.000 0.463 195 T N 1.253 115.815 114.554 0.013 0.000 2.889 195 T HA 0.367 4.714 4.350 -0.006 0.000 0.315 195 T C -1.109 173.609 174.700 0.030 0.000 1.291 195 T CA -0.702 61.401 62.100 0.006 0.000 1.028 195 T CB 1.983 70.861 68.868 0.017 0.000 1.235 195 T HN 0.503 nan 8.240 nan 0.000 0.491 196 N N -0.052 118.663 118.700 0.025 0.000 2.335 196 N HA 0.371 5.108 4.740 -0.006 0.000 0.304 196 N C 0.945 176.534 175.510 0.132 0.000 1.135 196 N CA -0.889 52.202 53.050 0.069 0.000 0.817 196 N CB 2.017 40.541 38.487 0.061 0.000 1.294 196 N HN 0.747 nan 8.380 nan 0.000 0.497 197 G N 0.574 109.499 108.800 0.208 0.000 2.708 197 G HA2 0.057 4.014 3.960 -0.006 0.000 0.210 197 G HA3 0.057 4.014 3.960 -0.006 0.000 0.210 197 G C 0.535 175.689 174.900 0.423 0.000 1.141 197 G CA 0.022 45.332 45.100 0.349 0.000 0.788 197 G HN 0.620 nan 8.290 nan 0.000 0.531 198 I N 0.793 121.532 120.570 0.283 0.000 2.352 198 I HA 0.242 4.409 4.170 -0.006 0.000 0.290 198 I C -0.701 175.581 176.117 0.275 0.000 1.036 198 I CA -0.580 60.875 61.300 0.259 0.000 1.336 198 I CB 1.039 39.121 38.000 0.137 0.000 1.407 198 I HN -0.150 nan 8.210 nan 0.000 0.497 199 F N 5.871 125.829 119.950 0.013 0.000 2.310 199 F HA 0.451 4.975 4.527 -0.005 0.000 0.365 199 F C 0.770 176.541 175.800 -0.049 0.000 1.080 199 F CA -0.425 57.573 58.000 -0.002 0.000 1.187 199 F CB 1.078 40.076 39.000 -0.005 0.000 1.465 199 F HN 0.538 nan 8.300 nan 0.000 0.496 200 A N 1.839 124.698 122.820 0.065 0.000 1.977 200 A HA 0.230 4.546 4.320 -0.006 0.000 0.197 200 A C 1.815 179.397 177.584 -0.003 0.000 1.554 200 A CA 0.113 52.164 52.037 0.022 0.000 1.037 200 A CB -0.176 18.836 19.000 0.020 0.000 1.083 200 A HN 0.547 nan 8.150 nan 0.000 0.471 201 L N -0.476 120.736 121.223 -0.018 0.000 2.083 201 L HA -0.021 4.316 4.340 -0.006 0.000 0.209 201 L C 1.519 178.381 176.870 -0.012 0.000 1.083 201 L CA 1.030 55.857 54.840 -0.022 0.000 0.752 201 L CB -0.028 42.008 42.059 -0.038 0.000 0.899 201 L HN 0.249 nan 8.230 nan 0.000 0.433 202 R N 0.462 120.959 120.500 -0.005 0.000 2.472 202 R HA 0.328 4.665 4.340 -0.006 0.000 0.294 202 R C -0.410 175.912 176.300 0.036 0.000 1.243 202 R CA -0.070 56.048 56.100 0.030 0.000 1.023 202 R CB 1.073 31.407 30.300 0.058 0.000 1.157 202 R HN 0.067 nan 8.270 nan 0.000 0.530 203 G N 1.433 110.213 108.800 -0.033 0.000 2.531 203 G HA2 0.550 4.506 3.960 -0.006 0.000 0.281 203 G HA3 0.550 4.506 3.960 -0.006 0.000 0.281 203 G C -0.679 174.020 174.900 -0.334 0.000 1.382 203 G CA -0.353 44.653 45.100 -0.156 0.000 1.045 203 G HN 0.620 nan 8.290 nan 0.000 0.533 204 A N -0.984 121.543 122.820 -0.489 0.000 2.371 204 A HA 0.437 4.753 4.320 -0.006 0.000 0.257 204 A C 0.755 178.249 177.584 -0.150 0.000 1.089 204 A CA -0.166 51.579 52.037 -0.487 0.000 0.794 204 A CB 0.413 19.138 19.000 -0.459 0.000 1.029 204 A HN 0.553 nan 8.150 nan 0.000 0.488 205 D N 0.144 120.529 120.400 -0.025 0.000 2.262 205 D HA 0.118 4.754 4.640 -0.006 0.000 0.212 205 D C -0.034 176.244 176.300 -0.037 0.000 0.964 205 D CA 1.274 55.272 54.000 -0.003 0.000 0.875 205 D CB 0.417 41.245 40.800 0.048 0.000 0.996 205 D HN 0.245 nan 8.370 nan 0.000 0.497 206 V N 1.401 121.272 119.914 -0.073 0.000 2.709 206 V HA 0.339 4.456 4.120 -0.006 0.000 0.308 206 V C -0.295 175.722 176.094 -0.128 0.000 1.062 206 V CA -0.801 61.423 62.300 -0.126 0.000 0.901 206 V CB 2.870 34.510 31.823 -0.305 0.000 1.003 206 V HN -0.250 nan 8.190 nan 0.000 0.425 207 V N 5.670 125.524 119.914 -0.100 0.000 2.444 207 V HA 0.536 4.653 4.120 -0.006 0.000 0.294 207 V C -0.383 175.668 176.094 -0.072 0.000 1.022 207 V CA -0.367 61.878 62.300 -0.093 0.000 0.850 207 V CB 1.742 33.517 31.823 -0.080 0.000 0.992 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 I N 5.348 125.871 120.570 -0.079 0.000 2.355 208 I HA 0.475 4.641 4.170 -0.006 0.000 0.288 208 I C -0.635 175.457 176.117 -0.041 0.000 0.999 208 I CA -0.720 60.553 61.300 -0.045 0.000 1.163 208 I CB 1.843 39.817 38.000 -0.043 0.000 1.316 208 I HN 0.276 nan 8.210 nan 0.000 0.454 209 V N 5.042 124.941 119.914 -0.025 0.000 2.417 209 V HA 0.483 4.599 4.120 -0.006 0.000 0.291 209 V C 0.707 176.793 176.094 -0.013 0.000 1.024 209 V CA -0.659 61.626 62.300 -0.026 0.000 0.861 209 V CB 1.590 33.397 31.823 -0.026 0.000 0.985 209 V HN 0.874 nan 8.190 nan 0.000 0.436 210 G N 3.052 111.843 108.800 -0.014 0.000 2.349 210 G HA2 0.540 4.497 3.960 -0.006 0.000 0.281 210 G HA3 0.540 4.497 3.960 -0.006 0.000 0.281 210 G C 0.121 175.017 174.900 -0.007 0.000 1.182 210 G CA 0.192 45.289 45.100 -0.006 0.000 0.899 210 G HN 0.850 nan 8.290 nan 0.000 0.455 211 T N 0.348 114.900 114.554 -0.002 0.000 2.907 211 T HA 0.587 4.934 4.350 -0.006 0.000 0.290 211 T C -2.173 172.527 174.700 -0.000 0.000 1.066 211 T CA -1.759 60.339 62.100 -0.003 0.000 1.012 211 T CB 2.586 71.452 68.868 -0.003 0.000 1.184 211 T HN 0.042 nan 8.240 nan 0.000 0.522 212 P HA 0.041 nan 4.420 nan 0.000 0.225 212 P C 0.827 178.128 177.300 0.002 0.000 1.148 212 P CA 0.709 63.810 63.100 0.001 0.000 0.779 212 P CB 0.133 31.833 31.700 0.000 0.000 0.780 213 E N -0.560 119.641 120.200 0.002 0.000 2.444 213 E HA 0.313 4.659 4.350 -0.006 0.000 0.191 213 E C 1.147 177.750 176.600 0.005 0.000 1.041 213 E CA 0.192 56.594 56.400 0.003 0.000 0.883 213 E CB -0.086 29.616 29.700 0.003 0.000 1.024 213 E HN 0.117 nan 8.360 nan 0.000 0.470 214 G N 1.008 109.812 108.800 0.006 0.000 2.525 214 G HA2 -0.005 3.952 3.960 -0.006 0.000 0.685 214 G HA3 -0.005 3.952 3.960 -0.006 0.000 0.685 214 G C -0.548 174.358 174.900 0.010 0.000 1.290 214 G CA -0.607 44.499 45.100 0.009 0.000 0.915 214 G HN 0.323 nan 8.290 nan 0.000 0.548 215 A N 0.063 122.892 122.820 0.016 0.000 2.450 215 A HA 0.645 4.961 4.320 -0.006 0.000 0.255 215 A C 0.479 178.075 177.584 0.020 0.000 1.096 215 A CA 0.641 52.689 52.037 0.019 0.000 0.778 215 A CB 0.289 19.307 19.000 0.030 0.000 1.031 215 A HN 0.736 nan 8.150 nan 0.000 0.494 216 K N 1.901 122.310 120.400 0.014 0.000 2.358 216 K HA 0.504 4.821 4.320 -0.006 0.000 0.260 216 K C -1.180 175.431 176.600 0.019 0.000 0.956 216 K CA -0.474 55.822 56.287 0.015 0.000 0.834 216 K CB 2.085 34.589 32.500 0.006 0.000 1.102 216 K HN 0.445 nan 8.250 nan 0.000 0.431 217 V N 5.136 125.071 119.914 0.036 0.000 2.432 217 V HA 0.350 4.467 4.120 -0.006 0.000 0.275 217 V C 0.005 176.119 176.094 0.033 0.000 1.043 217 V CA -0.620 61.709 62.300 0.049 0.000 0.925 217 V CB 0.905 32.792 31.823 0.108 0.000 0.985 217 V HN 0.646 nan 8.190 nan 0.000 0.466 218 I N 4.636 125.214 120.570 0.013 0.000 2.371 218 I HA 0.425 4.591 4.170 -0.006 0.000 0.282 218 I C -0.243 175.878 176.117 0.006 0.000 1.031 218 I CA 0.004 61.306 61.300 0.003 0.000 1.180 218 I CB 1.081 39.071 38.000 -0.017 0.000 1.336 218 I HN 0.596 nan 8.210 nan 0.000 0.467 219 D N 0.000 120.418 120.400 0.030 0.000 6.856 219 D HA 0.000 4.637 4.640 -0.006 0.000 0.175 219 D CA 0.000 54.027 54.000 0.045 0.000 0.868 219 D CB 0.000 40.866 40.800 0.110 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683