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 1u31_1_A DATA FIRST_RESID 23 DATA SEQUENCE PMEISGTHTE INLDNAIDMI REANSIIITP GYGLCAAKAQ YPIADLVKML DATA SEQUENCE TEQGKKVRFG IHPVAGRMPG QLNVLLAEAG VPYDIVLEMD EINHDFPDTD DATA SEQUENCE LVLVIGANDT VNSAAQEDPN SIIAGMPVLE VWKSKQVIVM KRSLGVGYAA DATA SEQUENCE VDNPIFYKPN TAMLLGDAKK TCDALQAKVR ES 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.294 177.300 -0.010 0.000 1.155 23 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 23 P CB 0.000 31.695 31.700 -0.007 0.000 0.726 24 M N 1.847 121.440 119.600 -0.011 0.000 2.457 24 M HA 0.653 5.134 4.480 0.002 0.000 0.300 24 M C -1.223 175.068 176.300 -0.016 0.000 1.141 24 M CA -0.065 55.226 55.300 -0.014 0.000 0.901 24 M CB 2.628 35.218 32.600 -0.015 0.000 1.687 24 M HN 0.332 nan 8.290 nan 0.000 0.449 25 E N 3.654 123.843 120.200 -0.018 0.000 2.366 25 E HA 0.706 5.057 4.350 0.002 0.000 0.278 25 E C -1.729 174.854 176.600 -0.029 0.000 0.923 25 E CA -0.942 55.446 56.400 -0.021 0.000 0.761 25 E CB 2.412 32.101 29.700 -0.017 0.000 1.231 25 E HN 0.740 nan 8.360 nan 0.000 0.443 26 I N 1.393 121.941 120.570 -0.036 0.000 2.619 26 I HA 0.440 4.610 4.170 0.002 0.000 0.292 26 I C -1.439 174.642 176.117 -0.061 0.000 1.100 26 I CA -0.458 60.811 61.300 -0.051 0.000 1.043 26 I CB 2.257 40.220 38.000 -0.061 0.000 1.239 26 I HN 0.644 nan 8.210 nan 0.000 0.420 27 S N 3.802 119.460 115.700 -0.071 0.000 2.578 27 S HA 0.867 5.338 4.470 0.002 0.000 0.301 27 S C -0.368 174.150 174.600 -0.136 0.000 1.091 27 S CA -0.599 57.556 58.200 -0.075 0.000 1.032 27 S CB 1.847 65.021 63.200 -0.043 0.000 1.064 27 S HN 0.817 nan 8.310 nan 0.000 0.508 28 G N 1.023 109.731 108.800 -0.153 0.000 2.707 28 G HA2 0.554 4.515 3.960 0.002 0.000 0.299 28 G HA3 0.554 4.515 3.960 0.002 0.000 0.299 28 G C -1.147 173.751 174.900 -0.004 0.000 1.442 28 G CA -0.473 44.450 45.100 -0.294 0.000 1.009 28 G HN 0.531 nan 8.290 nan 0.000 0.515 29 T N 2.948 117.565 114.554 0.104 0.000 2.770 29 T HA 0.510 4.861 4.350 0.002 0.000 0.283 29 T C -0.155 174.766 174.700 0.368 0.000 0.988 29 T CA -0.548 61.666 62.100 0.189 0.000 0.957 29 T CB 0.707 69.620 68.868 0.076 0.000 0.930 29 T HN 0.754 nan 8.240 nan 0.000 0.443 30 H N 0.926 120.143 119.070 0.246 0.000 2.710 30 H HA 0.742 5.298 4.556 0.001 0.000 0.361 30 H C -0.726 174.645 175.328 0.071 0.000 1.175 30 H CA -0.891 55.250 56.048 0.154 0.000 1.206 30 H CB 1.487 31.295 29.762 0.077 0.000 1.750 30 H HN 0.587 nan 8.280 nan 0.000 0.553 31 T N -0.467 114.080 114.554 -0.011 0.000 2.856 31 T HA 0.491 4.842 4.350 0.002 0.000 0.283 31 T C -0.439 174.276 174.700 0.024 0.000 1.008 31 T CA -1.008 61.044 62.100 -0.079 0.000 0.997 31 T CB 2.101 70.961 68.868 -0.014 0.000 0.992 31 T HN 0.681 nan 8.240 nan 0.000 0.454 32 E N 1.830 122.019 120.200 -0.019 0.000 2.183 32 E HA 0.632 4.983 4.350 0.002 0.000 0.271 32 E C -0.268 176.337 176.600 0.008 0.000 0.919 32 E CA -0.985 55.435 56.400 0.033 0.000 0.781 32 E CB 2.109 31.840 29.700 0.050 0.000 1.140 32 E HN 0.800 nan 8.360 nan 0.000 0.402 33 I N -0.738 119.839 120.570 0.012 0.000 2.910 33 I HA 0.531 4.701 4.170 0.002 0.000 0.310 33 I C -0.340 175.780 176.117 0.004 0.000 1.043 33 I CA -1.222 60.081 61.300 0.006 0.000 1.053 33 I CB 1.608 39.613 38.000 0.008 0.000 1.242 33 I HN 0.373 nan 8.210 nan 0.000 0.452 34 N N 3.382 122.084 118.700 0.002 0.000 2.447 34 N HA 0.359 5.099 4.740 0.002 0.000 0.271 34 N C 0.378 175.889 175.510 0.001 0.000 1.226 34 N CA -0.827 52.224 53.050 0.001 0.000 0.980 34 N CB 0.793 39.281 38.487 0.001 0.000 1.206 34 N HN 0.843 nan 8.380 nan 0.000 0.558 35 L N -0.678 120.546 121.223 0.001 0.000 2.042 35 L HA -0.166 4.175 4.340 0.002 0.000 0.210 35 L C 1.312 178.183 176.870 0.001 0.000 1.076 35 L CA 1.511 56.352 54.840 0.001 0.000 0.749 35 L CB -0.445 41.615 42.059 0.001 0.000 0.893 35 L HN 0.545 nan 8.230 nan 0.000 0.432 36 D N -0.367 120.033 120.400 0.001 0.000 2.117 36 D HA -0.194 4.447 4.640 0.002 0.000 0.197 36 D C 1.953 178.254 176.300 0.001 0.000 0.987 36 D CA 1.036 55.037 54.000 0.001 0.000 0.829 36 D CB -0.327 40.473 40.800 0.001 0.000 0.961 36 D HN 0.233 nan 8.370 nan 0.000 0.460 37 N N 0.917 119.618 118.700 0.002 0.000 2.120 37 N HA -0.109 4.632 4.740 0.002 0.000 0.188 37 N C 1.673 177.184 175.510 0.003 0.000 1.024 37 N CA 1.461 54.513 53.050 0.003 0.000 0.852 37 N CB -0.185 38.304 38.487 0.003 0.000 1.003 37 N HN 0.077 nan 8.380 nan 0.000 0.424 38 A N 1.207 124.028 122.820 0.003 0.000 1.902 38 A HA -0.094 4.227 4.320 0.002 0.000 0.217 38 A C 2.188 179.772 177.584 -0.000 0.000 1.181 38 A CA 0.985 53.023 52.037 0.002 0.000 0.623 38 A CB -0.541 18.460 19.000 0.001 0.000 0.818 38 A HN 0.279 nan 8.150 nan 0.000 0.443 39 I N 0.648 121.217 120.570 -0.000 0.000 2.226 39 I HA -0.208 3.963 4.170 0.002 0.000 0.245 39 I C 1.812 177.928 176.117 -0.001 0.000 1.100 39 I CA 1.584 62.884 61.300 -0.001 0.000 1.374 39 I CB -1.502 36.498 38.000 -0.000 0.000 1.057 39 I HN 0.307 nan 8.210 nan 0.000 0.413 40 D N 0.462 120.862 120.400 -0.000 0.000 2.097 40 D HA -0.171 4.470 4.640 0.002 0.000 0.195 40 D C 2.381 178.681 176.300 0.000 0.000 0.989 40 D CA 1.228 55.228 54.000 0.000 0.000 0.827 40 D CB -0.174 40.627 40.800 0.002 0.000 0.966 40 D HN 0.294 nan 8.370 nan 0.000 0.456 41 M N 0.012 119.612 119.600 0.001 0.000 2.159 41 M HA -0.108 4.373 4.480 0.002 0.000 0.263 41 M C 2.291 178.589 176.300 -0.003 0.000 1.063 41 M CA 1.017 56.318 55.300 0.002 0.000 1.110 41 M CB -0.119 32.484 32.600 0.005 0.000 1.374 41 M HN -0.013 nan 8.290 nan 0.000 0.411 42 I N -0.554 120.012 120.570 -0.006 0.000 2.163 42 I HA -0.264 3.907 4.170 0.002 0.000 0.240 42 I C 2.551 178.661 176.117 -0.012 0.000 1.081 42 I CA 1.056 62.349 61.300 -0.012 0.000 1.353 42 I CB -0.365 37.627 38.000 -0.013 0.000 1.054 42 I HN 0.210 nan 8.210 nan 0.000 0.407 43 R N 0.577 121.072 120.500 -0.008 0.000 2.148 43 R HA -0.139 4.202 4.340 0.002 0.000 0.227 43 R C 1.942 178.238 176.300 -0.007 0.000 1.103 43 R CA 0.916 57.012 56.100 -0.007 0.000 0.983 43 R CB -0.639 29.659 30.300 -0.005 0.000 0.874 43 R HN 0.506 nan 8.270 nan 0.000 0.451 44 E N 0.405 120.602 120.200 -0.005 0.000 2.208 44 E HA 0.006 4.357 4.350 0.002 0.000 0.193 44 E C -0.113 176.484 176.600 -0.006 0.000 0.988 44 E CA 0.285 56.683 56.400 -0.003 0.000 0.828 44 E CB 0.196 29.896 29.700 -0.001 0.000 0.763 44 E HN 0.195 nan 8.360 nan 0.000 0.478 45 A N 0.692 123.507 122.820 -0.009 0.000 2.340 45 A HA 0.215 4.536 4.320 0.002 0.000 0.268 45 A C 0.308 177.881 177.584 -0.018 0.000 1.100 45 A CA -0.509 51.520 52.037 -0.013 0.000 0.803 45 A CB 0.615 19.605 19.000 -0.016 0.000 1.043 45 A HN 0.252 nan 8.150 nan 0.000 0.488 46 N N -0.118 118.570 118.700 -0.019 0.000 2.463 46 N HA 0.040 4.781 4.740 0.002 0.000 0.183 46 N C -0.034 175.456 175.510 -0.033 0.000 1.064 46 N CA 1.008 54.044 53.050 -0.023 0.000 0.879 46 N CB 0.338 38.814 38.487 -0.018 0.000 1.148 46 N HN 0.700 nan 8.380 nan 0.000 0.451 47 S N 0.717 116.394 115.700 -0.038 0.000 2.498 47 S HA 0.692 5.163 4.470 0.002 0.000 0.317 47 S C -0.375 174.187 174.600 -0.063 0.000 1.090 47 S CA -0.730 57.437 58.200 -0.055 0.000 1.089 47 S CB 1.354 64.520 63.200 -0.057 0.000 0.997 47 S HN 0.042 nan 8.310 nan 0.000 0.470 48 I N 3.557 124.075 120.570 -0.087 0.000 2.498 48 I HA 0.445 4.616 4.170 0.002 0.000 0.290 48 I C -0.930 175.099 176.117 -0.146 0.000 1.032 48 I CA -0.926 60.314 61.300 -0.099 0.000 1.073 48 I CB 1.749 39.686 38.000 -0.104 0.000 1.251 48 I HN 0.505 nan 8.210 nan 0.000 0.426 49 I N 6.772 127.267 120.570 -0.124 0.000 2.404 49 I HA 0.457 4.628 4.170 0.002 0.000 0.293 49 I C -0.120 175.931 176.117 -0.111 0.000 0.992 49 I CA -0.545 60.665 61.300 -0.150 0.000 1.149 49 I CB 1.704 39.604 38.000 -0.167 0.000 1.315 49 I HN 0.417 nan 8.210 nan 0.000 0.446 50 I N 5.352 125.787 120.570 -0.225 0.000 2.354 50 I HA 0.243 4.414 4.170 0.002 0.000 0.292 50 I C 0.233 176.368 176.117 0.031 0.000 0.989 50 I CA -0.399 60.792 61.300 -0.182 0.000 1.188 50 I CB 1.844 39.532 38.000 -0.520 0.000 1.342 50 I HN 0.580 nan 8.210 nan 0.000 0.457 51 T N 4.074 118.693 114.554 0.110 0.000 3.042 51 T HA 0.470 4.821 4.350 0.002 0.000 0.356 51 T C -2.543 172.247 174.700 0.150 0.000 1.233 51 T CA -2.115 60.085 62.100 0.166 0.000 1.038 51 T CB 0.693 69.665 68.868 0.173 0.000 1.089 51 T HN 0.223 nan 8.240 nan 0.000 0.531 52 P HA 0.603 nan 4.420 nan 0.000 0.281 52 P C 0.196 177.556 177.300 0.101 0.000 1.249 52 P CA 0.004 63.184 63.100 0.133 0.000 0.810 52 P CB 1.736 33.522 31.700 0.144 0.000 1.008 53 G N 0.044 108.892 108.800 0.079 0.000 3.166 53 G HA2 0.169 4.130 3.960 0.002 0.000 0.267 53 G HA3 0.169 4.130 3.960 0.002 0.000 0.267 53 G C -0.176 174.779 174.900 0.092 0.000 1.256 53 G CA -0.517 44.637 45.100 0.090 0.000 0.859 53 G HN 0.419 nan 8.290 nan 0.000 0.590 54 Y N 0.760 121.069 120.300 0.014 0.000 2.207 54 Y HA -0.061 4.489 4.550 0.001 0.000 0.287 54 Y C 2.487 178.399 175.900 0.020 0.000 1.156 54 Y CA 2.601 60.709 58.100 0.013 0.000 1.182 54 Y CB -0.208 38.263 38.460 0.018 0.000 0.979 54 Y HN 0.448 nan 8.280 nan 0.000 0.521 55 G N 0.615 109.359 108.800 -0.094 0.000 2.442 55 G HA2 -0.310 3.651 3.960 0.002 0.000 0.219 55 G HA3 -0.310 3.651 3.960 0.002 0.000 0.219 55 G C 1.636 176.431 174.900 -0.176 0.000 1.141 55 G CA 1.054 46.055 45.100 -0.166 0.000 0.763 55 G HN 0.531 nan 8.290 nan 0.000 0.554 56 L N 0.087 121.247 121.223 -0.104 0.000 2.093 56 L HA -0.042 4.299 4.340 0.002 0.000 0.208 56 L C 2.810 179.605 176.870 -0.125 0.000 1.085 56 L CA 1.257 56.049 54.840 -0.081 0.000 0.755 56 L CB -0.247 41.795 42.059 -0.029 0.000 0.904 56 L HN 0.266 nan 8.230 nan 0.000 0.435 57 C N -0.236 118.960 119.300 -0.173 0.000 2.453 57 C HA -0.088 4.373 4.460 0.002 0.000 0.277 57 C C 3.069 177.924 174.990 -0.226 0.000 1.262 57 C CA 0.626 59.539 59.018 -0.174 0.000 1.718 57 C CB -1.486 26.175 27.740 -0.132 0.000 2.031 57 C HN 0.715 nan 8.230 nan 0.000 0.480 58 A N 0.580 123.140 122.820 -0.432 0.000 1.908 58 A HA 0.049 4.370 4.320 0.002 0.000 0.218 58 A C 2.263 179.748 177.584 -0.166 0.000 1.181 58 A CA 2.177 53.996 52.037 -0.364 0.000 0.627 58 A CB -0.799 17.865 19.000 -0.560 0.000 0.818 58 A HN 0.626 nan 8.150 nan 0.000 0.445 59 A N -1.605 121.131 122.820 -0.140 0.000 2.178 59 A HA 0.231 4.552 4.320 0.002 0.000 0.211 59 A C 0.798 178.370 177.584 -0.021 0.000 1.157 59 A CA 0.756 52.755 52.037 -0.064 0.000 0.780 59 A CB -0.153 18.816 19.000 -0.052 0.000 0.828 59 A HN 0.401 nan 8.150 nan 0.000 0.476 60 K N -1.808 118.576 120.400 -0.027 0.000 3.244 60 K HA -0.214 4.107 4.320 0.002 0.000 0.270 60 K C 0.498 177.142 176.600 0.073 0.000 1.016 60 K CA 0.780 57.088 56.287 0.035 0.000 0.754 60 K CB -2.454 30.105 32.500 0.099 0.000 1.326 60 K HN 0.813 nan 8.250 nan 0.000 0.465 61 A N 0.267 123.088 122.820 0.002 0.000 2.379 61 A HA 0.072 4.392 4.320 0.002 0.000 0.236 61 A C 1.831 179.401 177.584 -0.023 0.000 1.272 61 A CA 0.111 52.160 52.037 0.020 0.000 0.886 61 A CB 0.164 19.169 19.000 0.008 0.000 0.962 61 A HN 0.393 nan 8.150 nan 0.000 0.504 62 Q N -0.697 119.005 119.800 -0.164 0.000 2.124 62 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 62 Q C 1.189 177.021 176.000 -0.281 0.000 0.977 62 Q CA 2.067 57.685 55.803 -0.309 0.000 0.850 62 Q CB -0.740 27.669 28.738 -0.549 0.000 0.901 62 Q HN 0.823 nan 8.270 nan 0.000 0.429 63 Y N 0.638 120.927 120.300 -0.018 0.000 2.130 63 Y HA -0.089 4.462 4.550 0.002 0.000 0.287 63 Y C -0.474 175.431 175.900 0.008 0.000 1.124 63 Y CA 0.901 58.994 58.100 -0.010 0.000 1.118 63 Y CB -1.924 36.528 38.460 -0.014 0.000 0.994 63 Y HN 0.154 nan 8.280 nan 0.000 0.497 64 P HA -0.177 nan 4.420 nan 0.000 0.216 64 P C 1.691 179.040 177.300 0.082 0.000 1.150 64 P CA 1.483 64.644 63.100 0.102 0.000 0.837 64 P CB 0.021 31.769 31.700 0.080 0.000 0.786 65 I N 0.183 120.803 120.570 0.085 0.000 2.353 65 I HA -0.098 4.073 4.170 0.002 0.000 0.248 65 I C 2.314 178.526 176.117 0.159 0.000 1.119 65 I CA 0.955 62.324 61.300 0.115 0.000 1.417 65 I CB -1.038 37.056 38.000 0.157 0.000 1.078 65 I HN -0.152 nan 8.210 nan 0.000 0.421 66 A N -0.015 122.876 122.820 0.119 0.000 1.877 66 A HA -0.214 4.107 4.320 0.002 0.000 0.216 66 A C 2.014 179.653 177.584 0.092 0.000 1.186 66 A CA 2.103 54.201 52.037 0.102 0.000 0.620 66 A CB -0.844 18.159 19.000 0.004 0.000 0.822 66 A HN 0.468 nan 8.150 nan 0.000 0.443 67 D N -0.490 119.959 120.400 0.081 0.000 2.144 67 D HA -0.103 4.538 4.640 0.002 0.000 0.200 67 D C 1.858 178.189 176.300 0.052 0.000 0.978 67 D CA 1.159 55.198 54.000 0.064 0.000 0.833 67 D CB -0.371 40.467 40.800 0.063 0.000 0.961 67 D HN 0.353 nan 8.370 nan 0.000 0.470 68 L N 0.874 122.129 121.223 0.053 0.000 2.017 68 L HA -0.143 4.198 4.340 0.002 0.000 0.208 68 L C 2.293 179.178 176.870 0.024 0.000 1.073 68 L CA 1.311 56.171 54.840 0.033 0.000 0.745 68 L CB -0.528 41.548 42.059 0.028 0.000 0.894 68 L HN -0.155 nan 8.230 nan 0.000 0.432 69 V N 0.156 120.095 119.914 0.042 0.000 2.287 69 V HA -0.361 3.760 4.120 0.002 0.000 0.248 69 V C 2.677 178.790 176.094 0.032 0.000 1.053 69 V CA 2.232 64.548 62.300 0.026 0.000 1.027 69 V CB -0.804 31.076 31.823 0.095 0.000 0.646 69 V HN 0.562 nan 8.190 nan 0.000 0.447 70 K N -0.469 119.960 120.400 0.049 0.000 2.044 70 K HA -0.237 4.084 4.320 0.002 0.000 0.210 70 K C 2.217 178.830 176.600 0.023 0.000 1.049 70 K CA 2.136 58.446 56.287 0.038 0.000 0.927 70 K CB -0.213 32.311 32.500 0.040 0.000 0.713 70 K HN 0.382 nan 8.250 nan 0.000 0.443 71 M N 0.641 120.253 119.600 0.020 0.000 2.086 71 M HA -0.162 4.319 4.480 0.002 0.000 0.261 71 M C 2.210 178.513 176.300 0.005 0.000 1.067 71 M CA 1.464 56.771 55.300 0.012 0.000 1.116 71 M CB -0.245 32.362 32.600 0.012 0.000 1.348 71 M HN 0.166 nan 8.290 nan 0.000 0.407 72 L N -0.727 120.495 121.223 -0.001 0.000 2.083 72 L HA -0.181 4.160 4.340 0.002 0.000 0.209 72 L C 2.428 179.291 176.870 -0.011 0.000 1.083 72 L CA 1.176 56.010 54.840 -0.011 0.000 0.752 72 L CB -1.104 40.940 42.059 -0.024 0.000 0.899 72 L HN 0.338 nan 8.230 nan 0.000 0.433 73 T N -0.852 113.698 114.554 -0.006 0.000 2.821 73 T HA -0.177 4.174 4.350 0.002 0.000 0.267 73 T C 1.677 176.378 174.700 0.001 0.000 1.046 73 T CA 1.180 63.278 62.100 -0.003 0.000 1.139 73 T CB -0.155 68.717 68.868 0.007 0.000 0.871 73 T HN 0.383 nan 8.240 nan 0.000 0.454 74 E N 0.799 121.001 120.200 0.004 0.000 2.338 74 E HA -0.076 4.275 4.350 0.002 0.000 0.197 74 E C 1.979 178.580 176.600 0.001 0.000 1.007 74 E CA 0.565 56.968 56.400 0.005 0.000 0.849 74 E CB 0.073 29.777 29.700 0.007 0.000 0.774 74 E HN 0.415 nan 8.360 nan 0.000 0.506 75 Q N -0.902 118.897 119.800 -0.001 0.000 2.360 75 Q HA 0.102 4.443 4.340 0.002 0.000 0.202 75 Q C 1.128 177.124 176.000 -0.005 0.000 0.915 75 Q CA 0.699 56.500 55.803 -0.003 0.000 0.943 75 Q CB 1.425 30.160 28.738 -0.004 0.000 1.064 75 Q HN 0.380 nan 8.270 nan 0.000 0.511 76 G N 1.309 110.106 108.800 -0.006 0.000 2.159 76 G HA2 -0.245 3.716 3.960 0.002 0.000 0.227 76 G HA3 -0.245 3.716 3.960 0.002 0.000 0.227 76 G C 0.003 174.895 174.900 -0.013 0.000 0.986 76 G CA -0.183 44.913 45.100 -0.008 0.000 0.651 76 G HN 0.247 nan 8.290 nan 0.000 0.523 77 K N 0.368 120.758 120.400 -0.017 0.000 2.237 77 K HA 0.366 4.687 4.320 0.002 0.000 0.270 77 K C 0.355 176.936 176.600 -0.032 0.000 1.015 77 K CA -0.395 55.877 56.287 -0.025 0.000 0.949 77 K CB 1.049 33.531 32.500 -0.030 0.000 0.976 77 K HN 0.128 nan 8.250 nan 0.000 0.472 78 K N 3.018 123.394 120.400 -0.040 0.000 2.219 78 K HA 0.141 4.462 4.320 0.002 0.000 0.280 78 K C -1.199 175.356 176.600 -0.074 0.000 1.104 78 K CA -0.332 55.925 56.287 -0.050 0.000 0.925 78 K CB 0.298 32.768 32.500 -0.051 0.000 1.261 78 K HN 0.272 nan 8.250 nan 0.000 0.445 79 V N 5.369 125.236 119.914 -0.078 0.000 2.409 79 V HA 0.495 4.616 4.120 0.002 0.000 0.291 79 V C -0.146 175.865 176.094 -0.138 0.000 1.020 79 V CA -0.857 61.366 62.300 -0.128 0.000 0.848 79 V CB 1.287 33.035 31.823 -0.125 0.000 0.990 79 V HN 0.744 nan 8.190 nan 0.000 0.430 80 R N 2.949 123.325 120.500 -0.207 0.000 2.836 80 R HA 0.700 5.041 4.340 0.002 0.000 0.269 80 R C -1.678 174.451 176.300 -0.285 0.000 1.010 80 R CA -0.732 55.280 56.100 -0.146 0.000 0.930 80 R CB 2.457 32.700 30.300 -0.096 0.000 1.218 80 R HN 0.511 nan 8.270 nan 0.000 0.473 81 F N -0.311 119.604 119.950 -0.058 0.000 2.450 81 F HA 0.515 5.043 4.527 0.002 0.000 0.332 81 F C 0.911 176.686 175.800 -0.041 0.000 1.093 81 F CA -0.504 57.472 58.000 -0.040 0.000 1.003 81 F CB 2.122 41.097 39.000 -0.043 0.000 1.151 81 F HN 0.541 nan 8.300 nan 0.000 0.474 82 G N 3.555 112.451 108.800 0.160 0.000 2.468 82 G HA2 0.617 4.578 3.960 0.002 0.000 0.315 82 G HA3 0.617 4.578 3.960 0.002 0.000 0.315 82 G C -1.324 173.679 174.900 0.172 0.000 1.203 82 G CA -0.370 44.805 45.100 0.125 0.000 0.962 82 G HN 0.418 nan 8.290 nan 0.000 0.476 83 I N 2.808 123.455 120.570 0.129 0.000 2.330 83 I HA 0.216 4.387 4.170 0.002 0.000 0.289 83 I C 0.510 176.702 176.117 0.125 0.000 1.001 83 I CA -0.840 60.534 61.300 0.123 0.000 1.193 83 I CB 1.157 39.199 38.000 0.069 0.000 1.345 83 I HN 0.468 nan 8.210 nan 0.000 0.461 84 H N 8.830 127.942 119.070 0.071 0.000 2.764 84 H HA 0.162 4.718 4.556 0.001 0.000 0.341 84 H C -1.620 173.731 175.328 0.039 0.000 1.072 84 H CA -1.341 54.742 56.048 0.059 0.000 1.444 84 H CB 1.608 31.405 29.762 0.059 0.000 1.458 84 H HN 0.390 nan 8.280 nan 0.000 0.572 85 P HA -0.150 nan 4.420 nan 0.000 0.221 85 P C 0.949 178.311 177.300 0.104 0.000 1.145 85 P CA 0.776 63.856 63.100 -0.033 0.000 0.795 85 P CB 0.505 32.131 31.700 -0.124 0.000 0.775 86 V N -1.268 118.849 119.914 0.339 0.000 2.988 86 V HA 0.451 4.572 4.120 0.002 0.000 0.356 86 V C 0.442 176.618 176.094 0.136 0.000 1.380 86 V CA -0.485 61.943 62.300 0.214 0.000 1.184 86 V CB -0.337 31.590 31.823 0.173 0.000 1.204 86 V HN 0.020 nan 8.190 nan 0.000 0.530 87 A N 0.122 123.045 122.820 0.171 0.000 2.462 87 A HA 0.664 4.985 4.320 0.002 0.000 0.243 87 A C 1.199 178.822 177.584 0.064 0.000 1.076 87 A CA 0.972 53.062 52.037 0.088 0.000 0.773 87 A CB -0.165 18.910 19.000 0.124 0.000 1.010 87 A HN 1.646 nan 8.150 nan 0.000 0.493 88 G N 1.451 110.299 108.800 0.081 0.000 2.525 88 G HA2 -0.196 3.765 3.960 0.002 0.000 0.248 88 G HA3 -0.196 3.765 3.960 0.002 0.000 0.248 88 G C 0.539 175.466 174.900 0.044 0.000 1.238 88 G CA 0.298 45.475 45.100 0.128 0.000 0.926 88 G HN 0.846 nan 8.290 nan 0.000 0.574 89 R N -0.566 119.961 120.500 0.046 0.000 2.419 89 R HA 0.392 4.733 4.340 0.002 0.000 0.235 89 R C 0.917 177.189 176.300 -0.047 0.000 0.899 89 R CA 0.515 56.582 56.100 -0.055 0.000 1.048 89 R CB 0.352 30.636 30.300 -0.026 0.000 1.182 89 R HN 0.567 nan 8.270 nan 0.000 0.544 90 M N 0.901 120.497 119.600 -0.007 0.000 2.530 90 M HA 0.406 4.887 4.480 0.002 0.000 0.307 90 M C -2.522 173.779 176.300 0.002 0.000 1.161 90 M CA -2.102 53.195 55.300 -0.006 0.000 0.903 90 M CB 2.714 35.317 32.600 0.005 0.000 1.711 90 M HN -0.325 nan 8.290 nan 0.000 0.451 91 P HA 0.193 nan 4.420 nan 0.000 0.271 91 P C 0.636 177.943 177.300 0.011 0.000 1.226 91 P CA 0.622 63.728 63.100 0.011 0.000 0.765 91 P CB 0.463 32.167 31.700 0.007 0.000 0.835 92 G N 2.655 111.464 108.800 0.015 0.000 2.159 92 G HA2 -0.342 3.619 3.960 0.002 0.000 0.256 92 G HA3 -0.342 3.619 3.960 0.002 0.000 0.256 92 G C 1.066 175.964 174.900 -0.002 0.000 0.977 92 G CA 0.443 45.548 45.100 0.008 0.000 0.652 92 G HN 0.564 nan 8.290 nan 0.000 0.531 93 Q N -0.668 119.133 119.800 0.002 0.000 2.084 93 Q HA -0.033 4.308 4.340 0.002 0.000 0.202 93 Q C 2.539 178.520 176.000 -0.031 0.000 0.978 93 Q CA 1.387 57.187 55.803 -0.006 0.000 0.844 93 Q CB -0.178 28.568 28.738 0.013 0.000 0.898 93 Q HN 0.490 nan 8.270 nan 0.000 0.426 94 L N 1.137 122.343 121.223 -0.029 0.000 2.046 94 L HA -0.163 4.178 4.340 0.002 0.000 0.208 94 L C 1.859 178.653 176.870 -0.127 0.000 1.077 94 L CA 1.711 56.511 54.840 -0.067 0.000 0.747 94 L CB -1.537 40.505 42.059 -0.028 0.000 0.896 94 L HN 0.335 nan 8.230 nan 0.000 0.432 95 N N -0.511 118.131 118.700 -0.097 0.000 2.104 95 N HA -0.169 4.572 4.740 0.002 0.000 0.190 95 N C 1.906 177.326 175.510 -0.151 0.000 1.024 95 N CA 1.215 54.189 53.050 -0.128 0.000 0.853 95 N CB -0.459 37.996 38.487 -0.052 0.000 1.008 95 N HN 0.088 nan 8.380 nan 0.000 0.424 96 V N 0.948 120.805 119.914 -0.094 0.000 2.307 96 V HA -0.156 3.965 4.120 0.002 0.000 0.245 96 V C 2.178 178.195 176.094 -0.128 0.000 1.045 96 V CA 1.353 63.605 62.300 -0.079 0.000 1.024 96 V CB -0.629 31.172 31.823 -0.037 0.000 0.651 96 V HN 0.294 nan 8.190 nan 0.000 0.449 97 L N -0.752 120.383 121.223 -0.148 0.000 2.056 97 L HA -0.155 4.186 4.340 0.002 0.000 0.207 97 L C 2.423 179.109 176.870 -0.306 0.000 1.078 97 L CA 1.428 56.148 54.840 -0.200 0.000 0.749 97 L CB -0.533 41.420 42.059 -0.177 0.000 0.901 97 L HN 0.311 nan 8.230 nan 0.000 0.433 98 L N -0.333 120.686 121.223 -0.339 0.000 2.093 98 L HA -0.160 4.181 4.340 0.002 0.000 0.208 98 L C 2.864 179.486 176.870 -0.413 0.000 1.085 98 L CA 1.080 55.648 54.840 -0.455 0.000 0.755 98 L CB -0.682 41.006 42.059 -0.618 0.000 0.904 98 L HN 0.223 nan 8.230 nan 0.000 0.435 99 A N -0.349 122.242 122.820 -0.381 0.000 1.930 99 A HA -0.235 4.086 4.320 0.002 0.000 0.217 99 A C 2.265 179.736 177.584 -0.187 0.000 1.175 99 A CA 1.589 53.407 52.037 -0.364 0.000 0.627 99 A CB -0.455 18.327 19.000 -0.362 0.000 0.815 99 A HN 0.460 nan 8.150 nan 0.000 0.443 100 E N -0.094 120.010 120.200 -0.159 0.000 2.153 100 E HA -0.117 4.234 4.350 0.002 0.000 0.194 100 E C 1.799 178.361 176.600 -0.064 0.000 0.988 100 E CA 0.912 57.266 56.400 -0.078 0.000 0.811 100 E CB -0.173 29.486 29.700 -0.069 0.000 0.746 100 E HN 0.554 nan 8.360 nan 0.000 0.466 101 A N -0.165 122.516 122.820 -0.230 0.000 2.208 101 A HA 0.237 4.558 4.320 0.002 0.000 0.209 101 A C 1.619 179.165 177.584 -0.062 0.000 1.161 101 A CA 0.898 52.814 52.037 -0.201 0.000 0.782 101 A CB -0.172 18.549 19.000 -0.466 0.000 0.816 101 A HN 0.436 nan 8.150 nan 0.000 0.477 102 G N -1.227 107.517 108.800 -0.093 0.000 2.132 102 G HA2 -0.183 3.778 3.960 0.002 0.000 0.234 102 G HA3 -0.183 3.778 3.960 0.002 0.000 0.234 102 G C 0.115 174.962 174.900 -0.088 0.000 0.989 102 G CA 0.017 45.084 45.100 -0.056 0.000 0.676 102 G HN 0.763 nan 8.290 nan 0.000 0.522 103 V N 1.861 121.666 119.914 -0.181 0.000 2.485 103 V HA 0.259 4.380 4.120 0.002 0.000 0.287 103 V C -1.071 174.906 176.094 -0.195 0.000 1.022 103 V CA -0.752 61.437 62.300 -0.185 0.000 1.067 103 V CB 0.738 32.340 31.823 -0.369 0.000 0.967 103 V HN 0.214 nan 8.190 nan 0.000 0.479 104 P HA 0.027 nan 4.420 nan 0.000 0.262 104 P C 0.130 177.421 177.300 -0.015 0.000 1.182 104 P CA 0.202 63.306 63.100 0.008 0.000 0.761 104 P CB 0.252 31.983 31.700 0.053 0.000 0.795 105 Y N 1.784 122.075 120.300 -0.014 0.000 2.274 105 Y HA -0.235 4.316 4.550 0.001 0.000 0.290 105 Y C 2.209 178.108 175.900 -0.001 0.000 1.145 105 Y CA 1.804 59.893 58.100 -0.018 0.000 1.203 105 Y CB -0.663 37.787 38.460 -0.018 0.000 0.984 105 Y HN 0.466 nan 8.280 nan 0.000 0.533 106 D N 0.667 121.160 120.400 0.155 0.000 2.218 106 D HA -0.181 4.460 4.640 0.002 0.000 0.204 106 D C 1.456 177.798 176.300 0.070 0.000 0.976 106 D CA 1.617 55.673 54.000 0.094 0.000 0.853 106 D CB -0.637 40.205 40.800 0.070 0.000 0.939 106 D HN 0.628 nan 8.370 nan 0.000 0.481 107 I N -1.943 118.673 120.570 0.077 0.000 3.928 107 I HA 0.185 4.356 4.170 0.002 0.000 0.335 107 I C -0.140 176.063 176.117 0.143 0.000 1.325 107 I CA -0.473 60.883 61.300 0.093 0.000 1.107 107 I CB 0.642 38.709 38.000 0.111 0.000 1.014 107 I HN -0.315 nan 8.210 nan 0.000 0.400 108 V N 3.567 123.531 119.914 0.083 0.000 2.304 108 V HA 0.383 4.504 4.120 0.002 0.000 0.269 108 V C -0.174 175.951 176.094 0.051 0.000 1.036 108 V CA -0.265 62.068 62.300 0.055 0.000 0.840 108 V CB 0.825 32.588 31.823 -0.099 0.000 1.036 108 V HN 0.184 nan 8.190 nan 0.000 0.466 109 L N 4.235 125.493 121.223 0.058 0.000 2.334 109 L HA 0.608 4.949 4.340 0.002 0.000 0.273 109 L C 0.453 177.339 176.870 0.027 0.000 1.013 109 L CA -0.290 54.566 54.840 0.026 0.000 0.816 109 L CB 1.493 43.545 42.059 -0.012 0.000 1.278 109 L HN 0.431 nan 8.230 nan 0.000 0.431 110 E N 1.473 121.683 120.200 0.017 0.000 2.345 110 E HA 0.102 4.453 4.350 0.002 0.000 0.259 110 E C 0.865 177.470 176.600 0.008 0.000 1.117 110 E CA -0.346 56.063 56.400 0.015 0.000 0.913 110 E CB 0.791 30.495 29.700 0.007 0.000 1.057 110 E HN 0.625 nan 8.360 nan 0.000 0.432 111 M N 1.467 121.071 119.600 0.007 0.000 2.073 111 M HA -0.242 4.239 4.480 0.002 0.000 0.258 111 M C 0.799 177.110 176.300 0.019 0.000 1.070 111 M CA 1.926 57.238 55.300 0.021 0.000 1.103 111 M CB -0.007 32.563 32.600 -0.049 0.000 1.321 111 M HN 0.338 nan 8.290 nan 0.000 0.405 112 D N -0.236 120.167 120.400 0.005 0.000 2.263 112 D HA -0.191 4.450 4.640 0.002 0.000 0.208 112 D C 1.767 178.106 176.300 0.064 0.000 0.971 112 D CA 1.366 55.384 54.000 0.030 0.000 0.867 112 D CB -0.241 40.568 40.800 0.016 0.000 0.929 112 D HN 0.651 nan 8.370 nan 0.000 0.492 113 E N 0.013 120.234 120.200 0.036 0.000 2.140 113 E HA 0.010 4.360 4.350 0.002 0.000 0.191 113 E C 2.023 178.573 176.600 -0.083 0.000 0.973 113 E CA 0.042 56.473 56.400 0.052 0.000 0.829 113 E CB 0.299 30.016 29.700 0.029 0.000 0.781 113 E HN 0.160 nan 8.360 nan 0.000 0.466 114 I N 0.594 121.059 120.570 -0.174 0.000 3.645 114 I HA -0.042 4.129 4.170 0.002 0.000 0.300 114 I C 1.729 177.539 176.117 -0.512 0.000 1.260 114 I CA 0.168 61.235 61.300 -0.388 0.000 1.365 114 I CB 0.167 37.990 38.000 -0.295 0.000 1.077 114 I HN 0.051 nan 8.210 nan 0.000 0.439 115 N N 1.144 119.731 118.700 -0.187 0.000 2.223 115 N HA -0.281 4.460 4.740 0.002 0.000 0.185 115 N C 1.779 177.315 175.510 0.043 0.000 1.016 115 N CA 2.003 55.103 53.050 0.083 0.000 0.863 115 N CB -0.212 38.371 38.487 0.159 0.000 0.983 115 N HN 0.603 nan 8.380 nan 0.000 0.429 116 H N -2.361 116.705 119.070 -0.006 0.000 2.524 116 H HA 0.151 4.707 4.556 0.001 0.000 0.282 116 H C 0.744 176.041 175.328 -0.053 0.000 1.016 116 H CA 1.018 57.057 56.048 -0.015 0.000 1.270 116 H CB -0.193 29.556 29.762 -0.022 0.000 1.394 116 H HN 0.116 nan 8.280 nan 0.000 0.568 117 D N -0.048 120.078 120.400 -0.457 0.000 2.347 117 D HA -0.019 4.622 4.640 0.002 0.000 0.213 117 D C 1.203 177.347 176.300 -0.259 0.000 0.985 117 D CA 0.219 54.015 54.000 -0.341 0.000 0.879 117 D CB -0.264 40.245 40.800 -0.484 0.000 0.919 117 D HN 0.383 nan 8.370 nan 0.000 0.526 118 F N 1.084 120.940 119.950 -0.157 0.000 2.095 118 F HA -0.122 4.406 4.527 0.001 0.000 0.298 118 F C -0.444 175.281 175.800 -0.126 0.000 1.104 118 F CA 0.987 58.893 58.000 -0.156 0.000 1.232 118 F CB -1.401 37.467 39.000 -0.221 0.000 0.987 118 F HN 0.077 nan 8.300 nan 0.000 0.475 119 P HA -0.128 nan 4.420 nan 0.000 0.223 119 P C -0.106 177.204 177.300 0.016 0.000 1.144 119 P CA 1.546 64.660 63.100 0.024 0.000 0.783 119 P CB -0.115 31.595 31.700 0.016 0.000 0.771 120 D N -2.387 118.013 120.400 0.000 0.000 2.388 120 D HA 0.066 4.707 4.640 0.002 0.000 0.221 120 D C -0.169 176.115 176.300 -0.027 0.000 1.133 120 D CA 0.275 54.269 54.000 -0.011 0.000 0.831 120 D CB -0.095 40.698 40.800 -0.013 0.000 0.962 120 D HN 0.028 nan 8.370 nan 0.000 0.502 121 T N 0.081 114.623 114.554 -0.019 0.000 2.823 121 T HA 0.128 4.479 4.350 0.002 0.000 0.279 121 T C 0.485 175.186 174.700 0.001 0.000 0.998 121 T CA -0.756 61.328 62.100 -0.028 0.000 0.994 121 T CB 2.139 70.974 68.868 -0.055 0.000 0.960 121 T HN -0.148 nan 8.240 nan 0.000 0.448 122 D N 1.030 121.424 120.400 -0.009 0.000 2.084 122 D HA 0.033 4.674 4.640 0.002 0.000 0.196 122 D C 0.354 176.661 176.300 0.011 0.000 0.985 122 D CA 1.017 55.018 54.000 0.001 0.000 0.826 122 D CB 0.199 40.995 40.800 -0.008 0.000 0.978 122 D HN 0.196 nan 8.370 nan 0.000 0.456 123 L N 0.302 121.527 121.223 0.004 0.000 2.436 123 L HA 0.377 4.718 4.340 0.002 0.000 0.268 123 L C -1.448 175.433 176.870 0.019 0.000 0.974 123 L CA -0.748 54.099 54.840 0.011 0.000 0.826 123 L CB 2.414 44.471 42.059 -0.003 0.000 1.291 123 L HN -0.312 nan 8.230 nan 0.000 0.406 124 V N 6.076 126.019 119.914 0.048 0.000 2.409 124 V HA 0.450 4.571 4.120 0.002 0.000 0.291 124 V C -0.226 175.894 176.094 0.044 0.000 1.020 124 V CA -0.513 61.831 62.300 0.072 0.000 0.848 124 V CB 1.621 33.533 31.823 0.149 0.000 0.990 124 V HN 0.574 nan 8.190 nan 0.000 0.430 125 L N 5.704 126.937 121.223 0.016 0.000 2.272 125 L HA 0.445 4.786 4.340 0.002 0.000 0.284 125 L C -0.321 176.570 176.870 0.034 0.000 1.045 125 L CA -0.569 54.278 54.840 0.010 0.000 0.842 125 L CB 1.317 43.361 42.059 -0.025 0.000 1.224 125 L HN 0.368 nan 8.230 nan 0.000 0.430 126 V N 5.555 125.502 119.914 0.054 0.000 2.372 126 V HA 0.237 4.358 4.120 0.002 0.000 0.261 126 V C 0.409 176.539 176.094 0.060 0.000 1.055 126 V CA 0.065 62.408 62.300 0.071 0.000 0.930 126 V CB 0.692 32.569 31.823 0.090 0.000 1.031 126 V HN 0.511 nan 8.190 nan 0.000 0.479 127 I N 4.443 125.051 120.570 0.064 0.000 2.371 127 I HA 0.493 4.664 4.170 0.002 0.000 0.282 127 I C 1.198 177.345 176.117 0.050 0.000 1.031 127 I CA -0.314 61.017 61.300 0.051 0.000 1.180 127 I CB 1.104 39.137 38.000 0.054 0.000 1.336 127 I HN 0.789 nan 8.210 nan 0.000 0.467 128 G N 4.536 113.360 108.800 0.041 0.000 2.221 128 G HA2 -0.151 3.810 3.960 0.002 0.000 0.265 128 G HA3 -0.151 3.810 3.960 0.002 0.000 0.265 128 G C 0.096 175.045 174.900 0.083 0.000 1.041 128 G CA 0.260 45.386 45.100 0.043 0.000 0.807 128 G HN 0.884 nan 8.290 nan 0.000 0.502 129 A N -1.061 121.815 122.820 0.093 0.000 2.356 129 A HA 0.892 5.213 4.320 0.002 0.000 0.323 129 A C 0.448 178.101 177.584 0.116 0.000 1.119 129 A CA 0.279 52.375 52.037 0.098 0.000 0.790 129 A CB 1.633 20.684 19.000 0.085 0.000 1.273 129 A HN 0.466 nan 8.150 nan 0.000 0.452 130 N N -0.558 118.196 118.700 0.089 0.000 3.132 130 N HA -0.028 4.713 4.740 0.002 0.000 0.292 130 N C 0.451 175.958 175.510 -0.005 0.000 0.904 130 N CA 0.698 53.800 53.050 0.086 0.000 1.334 130 N CB -0.088 38.488 38.487 0.148 0.000 1.159 130 N HN 0.495 nan 8.380 nan 0.000 1.241 131 D N 0.562 120.954 120.400 -0.013 0.000 2.123 131 D HA -0.119 4.522 4.640 0.002 0.000 0.196 131 D C 1.523 177.751 176.300 -0.120 0.000 0.992 131 D CA 2.225 56.192 54.000 -0.055 0.000 0.833 131 D CB -0.769 40.011 40.800 -0.032 0.000 0.954 131 D HN 0.640 nan 8.370 nan 0.000 0.455 132 T N -1.292 113.148 114.554 -0.189 0.000 3.025 132 T HA -0.071 4.280 4.350 0.002 0.000 0.270 132 T C 1.571 176.224 174.700 -0.079 0.000 1.126 132 T CA 1.068 62.957 62.100 -0.353 0.000 1.105 132 T CB -0.275 68.372 68.868 -0.368 0.000 0.884 132 T HN 0.151 nan 8.240 nan 0.000 0.522 133 V N -2.340 117.564 119.914 -0.018 0.000 3.078 133 V HA 0.456 4.577 4.120 0.002 0.000 0.344 133 V C -0.006 176.116 176.094 0.047 0.000 1.409 133 V CA -1.151 61.180 62.300 0.051 0.000 1.146 133 V CB -0.534 31.316 31.823 0.045 0.000 1.126 133 V HN 0.219 nan 8.190 nan 0.000 0.513 134 N N 2.300 120.985 118.700 -0.024 0.000 2.401 134 N HA 0.152 4.893 4.740 0.002 0.000 0.255 134 N C 1.388 176.793 175.510 -0.176 0.000 1.110 134 N CA 0.940 53.909 53.050 -0.135 0.000 0.949 134 N CB 1.890 40.297 38.487 -0.134 0.000 1.110 134 N HN 0.620 nan 8.380 nan 0.000 0.490 135 S N 2.605 118.048 115.700 -0.428 0.000 2.515 135 S HA -0.065 4.406 4.470 0.002 0.000 0.231 135 S C 1.790 176.092 174.600 -0.497 0.000 0.987 135 S CA 0.576 58.253 58.200 -0.871 0.000 0.936 135 S CB -0.074 62.197 63.200 -1.549 0.000 0.766 135 S HN 0.536 nan 8.310 nan 0.000 0.528 136 A N 1.814 124.448 122.820 -0.310 0.000 2.019 136 A HA 0.283 4.604 4.320 0.002 0.000 0.219 136 A C 2.457 179.966 177.584 -0.126 0.000 1.164 136 A CA 1.402 53.322 52.037 -0.195 0.000 0.644 136 A CB -1.323 17.589 19.000 -0.147 0.000 0.805 136 A HN 0.875 nan 8.150 nan 0.000 0.449 137 A N -0.991 121.769 122.820 -0.099 0.000 2.024 137 A HA -0.207 4.114 4.320 0.002 0.000 0.220 137 A C 2.036 179.615 177.584 -0.008 0.000 1.164 137 A CA 1.776 53.796 52.037 -0.028 0.000 0.643 137 A CB -0.313 18.699 19.000 0.020 0.000 0.806 137 A HN 0.683 nan 8.150 nan 0.000 0.451 138 Q N -2.096 117.682 119.800 -0.036 0.000 2.353 138 Q HA 0.083 4.424 4.340 0.002 0.000 0.240 138 Q C 1.400 177.374 176.000 -0.042 0.000 0.868 138 Q CA 0.494 56.300 55.803 0.005 0.000 0.944 138 Q CB 0.457 29.259 28.738 0.107 0.000 1.104 138 Q HN 0.758 nan 8.270 nan 0.000 0.531 139 E N 0.524 120.655 120.200 -0.116 0.000 2.251 139 E HA -0.020 4.331 4.350 0.002 0.000 0.194 139 E C -0.094 176.456 176.600 -0.083 0.000 0.964 139 E CA 0.217 56.546 56.400 -0.118 0.000 0.868 139 E CB 0.539 30.119 29.700 -0.200 0.000 0.828 139 E HN -0.002 nan 8.360 nan 0.000 0.481 140 D N 0.521 120.873 120.400 -0.081 0.000 2.427 140 D HA 0.111 4.752 4.640 0.002 0.000 0.226 140 D C -2.040 174.237 176.300 -0.039 0.000 1.076 140 D CA -2.528 51.437 54.000 -0.059 0.000 0.849 140 D CB 1.503 42.263 40.800 -0.066 0.000 1.052 140 D HN -0.198 nan 8.370 nan 0.000 0.515 141 P HA 0.011 nan 4.420 nan 0.000 0.226 141 P C 0.487 177.777 177.300 -0.015 0.000 1.153 141 P CA 0.564 63.654 63.100 -0.017 0.000 0.777 141 P CB 0.383 32.075 31.700 -0.013 0.000 0.794 142 N N -1.346 117.341 118.700 -0.020 0.000 2.270 142 N HA 0.040 4.781 4.740 0.002 0.000 0.198 142 N C 0.378 175.876 175.510 -0.020 0.000 1.117 142 N CA 0.217 53.256 53.050 -0.018 0.000 0.845 142 N CB 0.030 38.506 38.487 -0.019 0.000 0.980 142 N HN 0.038 nan 8.380 nan 0.000 0.486 143 S N 0.932 116.617 115.700 -0.025 0.000 2.572 143 S HA 0.119 4.590 4.470 0.002 0.000 0.279 143 S C 1.702 176.293 174.600 -0.016 0.000 1.341 143 S CA -0.571 57.613 58.200 -0.027 0.000 1.043 143 S CB 0.532 63.710 63.200 -0.037 0.000 0.887 143 S HN 0.294 nan 8.310 nan 0.000 0.516 144 I N 2.815 123.376 120.570 -0.015 0.000 3.001 144 I HA 0.108 4.279 4.170 0.002 0.000 0.268 144 I C 1.093 177.211 176.117 0.001 0.000 1.267 144 I CA 1.047 62.343 61.300 -0.006 0.000 1.472 144 I CB -0.372 37.624 38.000 -0.007 0.000 1.089 144 I HN 0.681 nan 8.210 nan 0.000 0.468 145 I N -1.175 119.393 120.570 -0.003 0.000 3.936 145 I HA 0.572 4.743 4.170 0.002 0.000 0.330 145 I C 0.905 177.026 176.117 0.007 0.000 1.509 145 I CA -0.763 60.541 61.300 0.006 0.000 1.126 145 I CB -0.051 37.950 38.000 0.002 0.000 1.115 145 I HN 0.036 nan 8.210 nan 0.000 0.424 146 A N 1.666 124.486 122.820 -0.000 0.000 2.522 146 A HA 0.484 4.805 4.320 0.002 0.000 0.256 146 A C 1.499 179.093 177.584 0.017 0.000 1.086 146 A CA 0.879 52.917 52.037 0.002 0.000 0.763 146 A CB -0.537 18.460 19.000 -0.005 0.000 1.024 146 A HN 1.108 nan 8.150 nan 0.000 0.502 147 G N 1.805 110.621 108.800 0.027 0.000 2.279 147 G HA2 -0.194 3.767 3.960 0.002 0.000 0.223 147 G HA3 -0.194 3.767 3.960 0.002 0.000 0.223 147 G C 0.383 175.314 174.900 0.052 0.000 1.015 147 G CA 0.112 45.234 45.100 0.038 0.000 0.621 147 G HN 0.666 nan 8.290 nan 0.000 0.506 148 M N 3.028 122.661 119.600 0.055 0.000 2.269 148 M HA 0.234 4.715 4.480 0.002 0.000 0.350 148 M C -1.884 174.483 176.300 0.111 0.000 1.429 148 M CA -1.365 53.982 55.300 0.078 0.000 1.063 148 M CB -0.206 32.439 32.600 0.074 0.000 1.841 148 M HN 0.163 nan 8.290 nan 0.000 0.455 149 P HA 0.244 nan 4.420 nan 0.000 0.267 149 P C -0.761 176.699 177.300 0.265 0.000 1.205 149 P CA -0.197 62.987 63.100 0.141 0.000 0.765 149 P CB 0.404 32.146 31.700 0.070 0.000 0.828 150 V N 0.976 121.030 119.914 0.233 0.000 3.040 150 V HA 0.475 4.596 4.120 0.002 0.000 0.312 150 V C -0.185 176.019 176.094 0.184 0.000 1.115 150 V CA -1.470 60.995 62.300 0.276 0.000 0.998 150 V CB 1.672 33.628 31.823 0.223 0.000 1.042 150 V HN 0.229 nan 8.190 nan 0.000 0.433 151 L N 1.866 123.193 121.223 0.174 0.000 2.433 151 L HA 0.307 4.648 4.340 0.002 0.000 0.275 151 L C 0.798 177.404 176.870 -0.441 0.000 1.128 151 L CA 0.344 55.165 54.840 -0.032 0.000 0.875 151 L CB 0.179 42.283 42.059 0.074 0.000 1.171 151 L HN 0.751 nan 8.230 nan 0.000 0.463 152 E N 3.068 122.779 120.200 -0.815 0.000 2.346 152 E HA -0.017 4.334 4.350 0.002 0.000 0.317 152 E C 1.328 176.934 176.600 -1.656 0.000 1.404 152 E CA -0.225 55.341 56.400 -1.391 0.000 1.534 152 E CB 0.280 29.340 29.700 -1.065 0.000 1.309 152 E HN 0.689 nan 8.360 nan 0.000 0.499 153 V N -1.432 117.760 119.914 -1.203 0.000 2.515 153 V HA -0.198 3.923 4.120 0.002 0.000 0.250 153 V C 1.849 177.743 176.094 -0.332 0.000 1.058 153 V CA 1.080 62.892 62.300 -0.814 0.000 1.064 153 V CB -0.970 30.664 31.823 -0.315 0.000 0.675 153 V HN 0.732 nan 8.190 nan 0.000 0.461 154 W N 1.369 122.547 121.300 -0.204 0.000 2.611 154 W HA 0.149 4.810 4.660 0.001 0.000 0.251 154 W C 1.748 178.239 176.519 -0.045 0.000 1.265 154 W CA 0.673 57.963 57.345 -0.092 0.000 1.295 154 W CB -0.679 28.732 29.460 -0.081 0.000 1.129 154 W HN 0.096 nan 8.180 nan 0.000 0.630 155 K N 1.293 121.425 120.400 -0.448 0.000 2.418 155 K HA 0.008 4.329 4.320 0.002 0.000 0.195 155 K C 1.369 177.937 176.600 -0.054 0.000 1.035 155 K CA 0.729 56.870 56.287 -0.244 0.000 1.003 155 K CB -0.134 32.153 32.500 -0.354 0.000 0.793 155 K HN 0.235 nan 8.250 nan 0.000 0.494 156 S N 0.683 116.375 115.700 -0.013 0.000 2.608 156 S HA 0.112 4.583 4.470 0.002 0.000 0.261 156 S C 0.956 175.584 174.600 0.046 0.000 1.314 156 S CA -0.540 57.691 58.200 0.052 0.000 0.992 156 S CB 1.367 64.630 63.200 0.105 0.000 0.935 156 S HN 0.026 nan 8.310 nan 0.000 0.564 157 K N -0.102 120.322 120.400 0.041 0.000 2.002 157 K HA -0.068 4.253 4.320 0.002 0.000 0.209 157 K C 0.681 177.307 176.600 0.044 0.000 1.048 157 K CA 1.445 57.755 56.287 0.038 0.000 0.930 157 K CB -0.133 32.383 32.500 0.026 0.000 0.714 157 K HN 0.633 nan 8.250 nan 0.000 0.438 158 Q N 0.009 119.835 119.800 0.043 0.000 2.305 158 Q HA 0.317 4.658 4.340 0.002 0.000 0.271 158 Q C -1.907 174.124 176.000 0.051 0.000 1.046 158 Q CA -0.547 55.282 55.803 0.044 0.000 0.798 158 Q CB 2.283 31.040 28.738 0.032 0.000 1.286 158 Q HN -0.104 nan 8.270 nan 0.000 0.435 159 V N 5.274 125.224 119.914 0.059 0.000 2.495 159 V HA 0.572 4.693 4.120 0.002 0.000 0.298 159 V C -0.387 175.740 176.094 0.055 0.000 1.031 159 V CA -0.587 61.752 62.300 0.064 0.000 0.871 159 V CB 1.693 33.566 31.823 0.084 0.000 0.988 159 V HN 0.773 nan 8.190 nan 0.000 0.432 160 I N 4.786 125.383 120.570 0.045 0.000 2.355 160 I HA 0.392 4.563 4.170 0.002 0.000 0.288 160 I C -0.527 175.612 176.117 0.037 0.000 0.999 160 I CA -0.721 60.599 61.300 0.034 0.000 1.163 160 I CB 1.919 39.931 38.000 0.019 0.000 1.316 160 I HN 0.277 nan 8.210 nan 0.000 0.454 161 V N 7.631 127.565 119.914 0.033 0.000 2.348 161 V HA 0.319 4.440 4.120 0.002 0.000 0.270 161 V C 0.250 176.332 176.094 -0.020 0.000 1.037 161 V CA -0.252 62.066 62.300 0.030 0.000 0.872 161 V CB 1.102 32.961 31.823 0.060 0.000 1.002 161 V HN 0.661 nan 8.190 nan 0.000 0.464 162 M N 7.702 127.300 119.600 -0.003 0.000 2.152 162 M HA 0.473 4.954 4.480 0.002 0.000 0.354 162 M C -0.085 176.200 176.300 -0.023 0.000 1.173 162 M CA -0.084 55.206 55.300 -0.017 0.000 1.110 162 M CB 0.389 32.989 32.600 -0.000 0.000 1.366 162 M HN 0.705 nan 8.290 nan 0.000 0.415 163 K N 1.234 121.598 120.400 -0.060 0.000 2.466 163 K HA 0.582 4.903 4.320 0.002 0.000 0.277 163 K C -0.243 176.310 176.600 -0.078 0.000 1.039 163 K CA -1.076 55.176 56.287 -0.059 0.000 0.904 163 K CB 1.616 34.079 32.500 -0.062 0.000 1.506 163 K HN 0.331 nan 8.250 nan 0.000 0.441 164 R N 0.132 120.595 120.500 -0.062 0.000 2.148 164 R HA 0.026 4.367 4.340 0.002 0.000 0.223 164 R C 0.401 176.650 176.300 -0.085 0.000 1.088 164 R CA 1.532 57.599 56.100 -0.056 0.000 0.985 164 R CB -0.043 30.239 30.300 -0.030 0.000 0.880 164 R HN 0.796 nan 8.270 nan 0.000 0.451 165 S N -1.840 113.779 115.700 -0.135 0.000 2.806 165 S HA 0.160 4.631 4.470 0.002 0.000 0.294 165 S C -0.405 173.994 174.600 -0.335 0.000 1.239 165 S CA -0.865 57.219 58.200 -0.192 0.000 1.052 165 S CB 0.411 63.540 63.200 -0.118 0.000 1.332 165 S HN -0.051 nan 8.310 nan 0.000 0.516 166 L N 1.836 122.856 121.223 -0.338 0.000 2.728 166 L HA 0.453 4.794 4.340 0.002 0.000 0.235 166 L C 1.253 178.074 176.870 -0.083 0.000 1.197 166 L CA 0.520 55.106 54.840 -0.422 0.000 0.992 166 L CB -0.514 41.318 42.059 -0.377 0.000 1.263 166 L HN 0.841 nan 8.230 nan 0.000 0.484 167 G N -0.482 108.287 108.800 -0.052 0.000 2.636 167 G HA2 0.391 4.352 3.960 0.002 0.000 0.246 167 G HA3 0.391 4.352 3.960 0.002 0.000 0.246 167 G C 0.184 175.151 174.900 0.111 0.000 1.216 167 G CA -0.118 45.004 45.100 0.036 0.000 0.854 167 G HN 0.059 nan 8.290 nan 0.000 0.572 168 V N -0.275 119.696 119.914 0.094 0.000 3.385 168 V HA 0.838 4.959 4.120 0.002 0.000 0.301 168 V C 1.000 177.147 176.094 0.089 0.000 1.082 168 V CA 0.056 62.414 62.300 0.096 0.000 1.085 168 V CB 0.780 32.632 31.823 0.048 0.000 1.152 168 V HN 0.985 nan 8.190 nan 0.000 0.465 169 G N -1.129 107.719 108.800 0.081 0.000 2.857 169 G HA2 0.323 4.284 3.960 0.002 0.000 0.217 169 G HA3 0.323 4.284 3.960 0.002 0.000 0.217 169 G C 0.091 175.028 174.900 0.062 0.000 1.357 169 G CA -0.015 45.138 45.100 0.089 0.000 1.033 169 G HN 0.880 nan 8.290 nan 0.000 0.571 170 Y N 0.720 120.989 120.300 -0.052 0.000 2.165 170 Y HA -0.086 4.465 4.550 0.001 0.000 0.286 170 Y C 2.828 178.697 175.900 -0.051 0.000 1.155 170 Y CA 2.441 60.494 58.100 -0.078 0.000 1.164 170 Y CB -0.119 38.276 38.460 -0.109 0.000 0.978 170 Y HN 0.307 nan 8.280 nan 0.000 0.513 171 A N 0.262 123.146 122.820 0.106 0.000 2.239 171 A HA 0.298 4.619 4.320 0.002 0.000 0.209 171 A C 1.489 179.051 177.584 -0.037 0.000 1.171 171 A CA 0.775 52.833 52.037 0.035 0.000 0.768 171 A CB -1.486 17.548 19.000 0.056 0.000 0.790 171 A HN 1.051 nan 8.150 nan 0.000 0.478 172 A N -1.695 121.096 122.820 -0.050 0.000 2.687 172 A HA -0.038 4.283 4.320 0.002 0.000 0.299 172 A C 0.246 177.816 177.584 -0.022 0.000 1.497 172 A CA 0.938 52.948 52.037 -0.046 0.000 0.751 172 A CB -2.249 16.702 19.000 -0.081 0.000 1.048 172 A HN 1.594 nan 8.150 nan 0.000 0.464 173 V N -0.058 119.850 119.914 -0.010 0.000 2.789 173 V HA 0.618 4.739 4.120 0.002 0.000 0.311 173 V C -0.102 175.985 176.094 -0.011 0.000 1.073 173 V CA -0.303 61.988 62.300 -0.015 0.000 0.921 173 V CB 1.953 33.759 31.823 -0.028 0.000 1.009 173 V HN 0.640 nan 8.190 nan 0.000 0.426 174 D N 3.906 124.303 120.400 -0.005 0.000 2.414 174 D HA 0.112 4.753 4.640 0.002 0.000 0.242 174 D C -0.306 175.930 176.300 -0.107 0.000 1.129 174 D CA 0.539 54.546 54.000 0.012 0.000 0.885 174 D CB 0.642 41.478 40.800 0.060 0.000 1.198 174 D HN 0.598 nan 8.370 nan 0.000 0.437 175 N N 3.500 122.025 118.700 -0.291 0.000 2.469 175 N HA 0.278 5.019 4.740 0.002 0.000 0.253 175 N C -2.187 172.980 175.510 -0.571 0.000 0.970 175 N CA -2.103 50.582 53.050 -0.609 0.000 0.940 175 N CB 1.765 39.562 38.487 -1.150 0.000 1.128 175 N HN 0.135 nan 8.380 nan 0.000 0.503 176 P HA -0.071 nan 4.420 nan 0.000 0.223 176 P C 1.407 178.598 177.300 -0.182 0.000 1.144 176 P CA 0.806 63.848 63.100 -0.097 0.000 0.783 176 P CB 0.018 31.616 31.700 -0.169 0.000 0.771 177 I N -5.197 115.151 120.570 -0.370 0.000 2.614 177 I HA -0.165 4.006 4.170 0.002 0.000 0.258 177 I C 1.784 177.834 176.117 -0.111 0.000 1.189 177 I CA 1.352 62.523 61.300 -0.216 0.000 1.462 177 I CB -1.101 36.819 38.000 -0.133 0.000 1.092 177 I HN -0.161 nan 8.210 nan 0.000 0.442 178 F N 0.492 120.209 119.950 -0.389 0.000 2.333 178 F HA -0.124 4.404 4.527 0.002 0.000 0.300 178 F C 1.233 176.675 175.800 -0.596 0.000 1.083 178 F CA 0.617 58.252 58.000 -0.609 0.000 1.395 178 F CB -0.208 38.208 39.000 -0.973 0.000 1.056 178 F HN 0.144 nan 8.300 nan 0.000 0.529 179 Y N -0.527 119.880 120.300 0.179 0.000 2.557 179 Y HA 0.241 4.792 4.550 0.001 0.000 0.247 179 Y C 0.347 176.288 175.900 0.069 0.000 1.164 179 Y CA -0.762 57.412 58.100 0.124 0.000 1.218 179 Y CB -0.178 38.333 38.460 0.085 0.000 1.210 179 Y HN -0.266 nan 8.280 nan 0.000 0.529 180 K N 1.766 122.242 120.400 0.128 0.000 2.270 180 K HA 0.106 4.426 4.320 0.002 0.000 0.276 180 K C -1.835 174.822 176.600 0.094 0.000 1.023 180 K CA -1.486 54.856 56.287 0.093 0.000 0.955 180 K CB 0.742 33.281 32.500 0.066 0.000 0.975 180 K HN -0.100 nan 8.250 nan 0.000 0.471 181 P HA -0.209 nan 4.420 nan 0.000 0.216 181 P C 0.446 177.786 177.300 0.067 0.000 1.153 181 P CA 1.340 64.482 63.100 0.069 0.000 0.858 181 P CB 0.089 31.825 31.700 0.059 0.000 0.789 182 N N -1.587 117.158 118.700 0.076 0.000 2.370 182 N HA -0.009 4.732 4.740 0.002 0.000 0.198 182 N C -0.509 175.047 175.510 0.076 0.000 1.156 182 N CA 0.491 53.584 53.050 0.073 0.000 0.839 182 N CB -0.723 37.812 38.487 0.079 0.000 0.989 182 N HN 0.002 nan 8.380 nan 0.000 0.468 183 T N 0.604 115.206 114.554 0.080 0.000 2.779 183 T HA 0.681 5.032 4.350 0.002 0.000 0.280 183 T C -0.553 174.189 174.700 0.070 0.000 0.987 183 T CA -0.629 61.520 62.100 0.082 0.000 0.966 183 T CB 1.710 70.637 68.868 0.100 0.000 0.933 183 T HN 0.333 nan 8.240 nan 0.000 0.442 184 A N 4.437 127.291 122.820 0.057 0.000 2.342 184 A HA 0.778 5.099 4.320 0.002 0.000 0.323 184 A C -0.204 177.399 177.584 0.032 0.000 1.125 184 A CA -0.902 51.162 52.037 0.045 0.000 0.785 184 A CB 0.746 19.766 19.000 0.032 0.000 1.221 184 A HN 0.684 nan 8.150 nan 0.000 0.463 185 M N 2.546 122.164 119.600 0.030 0.000 2.144 185 M HA 0.299 4.780 4.480 0.002 0.000 0.356 185 M C -0.962 175.331 176.300 -0.012 0.000 1.217 185 M CA -0.597 54.690 55.300 -0.022 0.000 1.087 185 M CB 0.586 33.158 32.600 -0.046 0.000 1.609 185 M HN 0.548 nan 8.290 nan 0.000 0.467 186 L N 6.106 127.311 121.223 -0.030 0.000 2.335 186 L HA 0.479 4.820 4.340 0.002 0.000 0.268 186 L C -1.148 175.701 176.870 -0.036 0.000 1.037 186 L CA -0.025 54.803 54.840 -0.020 0.000 0.895 186 L CB 0.328 42.381 42.059 -0.010 0.000 1.266 186 L HN 0.604 nan 8.230 nan 0.000 0.439 187 L N 4.874 126.076 121.223 -0.036 0.000 2.326 187 L HA 0.889 5.230 4.340 0.002 0.000 0.278 187 L C 0.742 177.592 176.870 -0.033 0.000 1.092 187 L CA -0.182 54.628 54.840 -0.050 0.000 0.810 187 L CB 1.020 43.048 42.059 -0.052 0.000 1.153 187 L HN 0.767 nan 8.230 nan 0.000 0.439 188 G N 1.976 110.754 108.800 -0.036 0.000 2.359 188 G HA2 -0.033 3.928 3.960 0.002 0.000 0.314 188 G HA3 -0.033 3.928 3.960 0.002 0.000 0.314 188 G C -1.721 173.166 174.900 -0.022 0.000 1.364 188 G CA -1.003 44.083 45.100 -0.023 0.000 0.978 188 G HN 0.619 nan 8.290 nan 0.000 0.615 189 D N 0.097 120.487 120.400 -0.016 0.000 2.488 189 D HA 0.475 5.116 4.640 0.002 0.000 0.238 189 D C 1.592 177.884 176.300 -0.013 0.000 1.138 189 D CA 1.106 55.097 54.000 -0.015 0.000 0.873 189 D CB 1.253 42.046 40.800 -0.011 0.000 1.183 189 D HN 0.916 nan 8.370 nan 0.000 0.458 190 A N 4.612 127.422 122.820 -0.017 0.000 1.908 190 A HA -0.223 4.098 4.320 0.002 0.000 0.218 190 A C 2.009 179.594 177.584 0.002 0.000 1.181 190 A CA 1.600 53.632 52.037 -0.010 0.000 0.627 190 A CB -0.503 18.485 19.000 -0.019 0.000 0.818 190 A HN 0.727 nan 8.150 nan 0.000 0.445 191 K N -0.212 120.189 120.400 0.002 0.000 2.025 191 K HA -0.142 4.179 4.320 0.002 0.000 0.207 191 K C 2.056 178.666 176.600 0.016 0.000 1.049 191 K CA 1.569 57.867 56.287 0.018 0.000 0.933 191 K CB -0.186 32.327 32.500 0.022 0.000 0.714 191 K HN 0.446 nan 8.250 nan 0.000 0.438 192 K N -0.239 120.166 120.400 0.007 0.000 2.026 192 K HA -0.106 4.215 4.320 0.002 0.000 0.208 192 K C 2.112 178.716 176.600 0.006 0.000 1.048 192 K CA 2.002 58.292 56.287 0.005 0.000 0.929 192 K CB -0.160 32.340 32.500 0.000 0.000 0.713 192 K HN 0.206 nan 8.250 nan 0.000 0.439 193 T N 0.771 115.327 114.554 0.004 0.000 2.737 193 T HA -0.148 4.203 4.350 0.002 0.000 0.265 193 T C 2.159 176.865 174.700 0.010 0.000 1.038 193 T CA 1.138 63.241 62.100 0.004 0.000 1.144 193 T CB -0.408 68.459 68.868 -0.001 0.000 0.866 193 T HN 0.289 nan 8.240 nan 0.000 0.434 194 C N 1.664 120.973 119.300 0.016 0.000 2.435 194 C HA -0.057 4.404 4.460 0.002 0.000 0.279 194 C C 2.615 177.622 174.990 0.027 0.000 1.321 194 C CA 0.252 59.285 59.018 0.024 0.000 1.752 194 C CB -0.989 26.772 27.740 0.035 0.000 1.959 194 C HN 0.538 nan 8.230 nan 0.000 0.500 195 D N 0.990 121.406 120.400 0.026 0.000 2.097 195 D HA -0.093 4.548 4.640 0.002 0.000 0.195 195 D C 2.311 178.621 176.300 0.016 0.000 0.989 195 D CA 1.785 55.799 54.000 0.023 0.000 0.827 195 D CB -0.467 40.344 40.800 0.019 0.000 0.966 195 D HN 0.495 nan 8.370 nan 0.000 0.456 196 A N 0.605 123.432 122.820 0.012 0.000 1.898 196 A HA -0.092 4.229 4.320 0.002 0.000 0.216 196 A C 2.429 180.018 177.584 0.008 0.000 1.181 196 A CA 0.833 52.875 52.037 0.008 0.000 0.620 196 A CB -0.741 18.262 19.000 0.005 0.000 0.819 196 A HN 0.199 nan 8.150 nan 0.000 0.442 197 L N -0.744 120.484 121.223 0.009 0.000 2.093 197 L HA -0.199 4.142 4.340 0.002 0.000 0.208 197 L C 2.884 179.760 176.870 0.010 0.000 1.085 197 L CA 1.435 56.280 54.840 0.008 0.000 0.755 197 L CB -0.483 41.580 42.059 0.007 0.000 0.904 197 L HN 0.493 nan 8.230 nan 0.000 0.435 198 Q N 0.538 120.347 119.800 0.016 0.000 2.079 198 Q HA -0.197 4.144 4.340 0.002 0.000 0.200 198 Q C 2.217 178.226 176.000 0.015 0.000 0.974 198 Q CA 1.943 57.758 55.803 0.019 0.000 0.840 198 Q CB 0.017 28.773 28.738 0.029 0.000 0.898 198 Q HN 0.503 nan 8.270 nan 0.000 0.430 199 A N 0.871 123.698 122.820 0.012 0.000 1.897 199 A HA -0.138 4.183 4.320 0.002 0.000 0.215 199 A C 2.101 179.689 177.584 0.007 0.000 1.181 199 A CA 1.428 53.470 52.037 0.009 0.000 0.620 199 A CB -0.261 18.744 19.000 0.007 0.000 0.821 199 A HN 0.327 nan 8.150 nan 0.000 0.443 200 K N -0.490 119.913 120.400 0.006 0.000 2.057 200 K HA -0.014 4.306 4.320 0.002 0.000 0.206 200 K C 1.787 178.389 176.600 0.004 0.000 1.050 200 K CA 1.244 57.533 56.287 0.004 0.000 0.935 200 K CB -0.236 32.266 32.500 0.003 0.000 0.715 200 K HN 0.270 nan 8.250 nan 0.000 0.439 201 V N 1.256 121.173 119.914 0.004 0.000 2.515 201 V HA -0.204 3.917 4.120 0.002 0.000 0.250 201 V C 2.288 178.385 176.094 0.005 0.000 1.058 201 V CA 1.523 63.825 62.300 0.004 0.000 1.064 201 V CB -0.426 31.399 31.823 0.003 0.000 0.675 201 V HN 0.276 nan 8.190 nan 0.000 0.461 202 R N 0.612 121.116 120.500 0.007 0.000 2.120 202 R HA -0.104 4.237 4.340 0.002 0.000 0.234 202 R C 1.098 177.401 176.300 0.005 0.000 1.123 202 R CA 0.965 57.069 56.100 0.007 0.000 0.975 202 R CB -0.017 30.288 30.300 0.008 0.000 0.866 202 R HN 0.372 nan 8.270 nan 0.000 0.446 203 E N 1.388 121.590 120.200 0.004 0.000 2.614 203 E HA 0.084 4.435 4.350 0.002 0.000 0.321 203 E C -0.841 175.761 176.600 0.002 0.000 1.354 203 E CA 0.226 56.627 56.400 0.003 0.000 1.469 203 E CB 0.448 30.149 29.700 0.003 0.000 1.197 203 E HN 0.209 nan 8.360 nan 0.000 0.497 204 S N 0.000 115.702 115.700 0.003 0.000 2.498 204 S HA 0.000 4.471 4.470 0.002 0.000 0.327 204 S CA 0.000 58.201 58.200 0.002 0.000 1.107 204 S CB 0.000 63.201 63.200 0.002 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517