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 3e04_1_B DATA FIRST_RESID 49 DATA SEQUENCE SFRIEYXXXX ELKVPNDKYY GAQTVRSTMN FKIGGVTERM PTPVIKAFGI DATA SEQUENCE LKRAAAEVNQ DYGLDPKIAN AIMKAADEVA EGKLNDHFPL VVWQTGSGTQ DATA SEQUENCE TNMNVNEVIS NRAIEMLGGE LGSKIPVHPN DHVNKSQSSN DTFPTAMHIA DATA SEQUENCE AAIEVHEVLL PGLQKLHDAL DAKSKEFAQI IKIGRTHTQD AVPLTLGQEF DATA SEQUENCE SGYVQQVKYA MTRIKAAMPR IYELAAGGTA VGTGLNTRIG FAEKVAAKVA DATA SEQUENCE ALTGLPFVTA PNKFEALAAH DALVELSGAM NTTACSLMKI ANDIRFLGSG DATA SEQUENCE PRSGLGELIL PENEPGSSIM PGKVNPTQCE AMTMVAAQVM GNHVAVTVGG DATA SEQUENCE SNGHFELNVF KPMMIKNVLH SARLLGDASV SFTENCVVGI QANTERINKL DATA SEQUENCE MNESLMLVTA LNPHIGXXXX AKIAKTAHKN GSTLKETAIE LGYLTAEQFD DATA SEQUENCE EWVKPKDMLG PK 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 49 S HA 0.000 nan 4.470 nan 0.000 0.327 49 S C 0.000 174.413 174.600 -0.311 0.000 1.055 49 S CA 0.000 58.142 58.200 -0.097 0.000 1.107 49 S CB 0.000 63.112 63.200 -0.146 0.000 0.593 50 F N 1.581 121.513 119.950 -0.031 0.000 2.603 50 F HA 0.808 5.335 4.527 0.000 0.000 0.317 50 F C 0.395 176.177 175.800 -0.031 0.000 1.066 50 F CA -0.768 57.214 58.000 -0.031 0.000 0.941 50 F CB 2.176 41.166 39.000 -0.016 0.000 1.291 50 F HN 0.724 nan 8.300 nan 0.000 0.472 51 R N 1.524 122.118 120.500 0.157 0.000 2.778 51 R HA 0.719 5.060 4.340 0.000 0.000 0.277 51 R C -1.356 175.002 176.300 0.098 0.000 0.977 51 R CA -0.857 55.295 56.100 0.086 0.000 0.950 51 R CB 2.277 32.591 30.300 0.023 0.000 1.165 51 R HN 0.807 nan 8.270 nan 0.000 0.474 52 I N 2.128 122.734 120.570 0.061 0.000 2.396 52 I HA 0.167 4.337 4.170 0.000 0.000 0.289 52 I C -0.489 175.650 176.117 0.038 0.000 1.056 52 I CA -0.056 61.272 61.300 0.046 0.000 1.365 52 I CB 0.704 38.720 38.000 0.027 0.000 1.407 52 I HN 0.748 nan 8.210 nan 0.000 0.509 53 E N 6.218 126.444 120.200 0.043 0.000 2.316 53 E HA 0.703 5.053 4.350 0.000 0.000 0.258 53 E C -1.229 175.388 176.600 0.028 0.000 0.952 53 E CA -0.435 55.985 56.400 0.033 0.000 0.818 53 E CB 2.088 31.812 29.700 0.041 0.000 1.260 53 E HN 0.599 nan 8.360 nan 0.000 0.416 60 L N 0.120 121.355 121.223 0.021 0.000 2.401 60 L HA 0.926 5.266 4.340 0.000 0.000 0.266 60 L C 0.550 177.449 176.870 0.049 0.000 0.991 60 L CA -1.343 53.515 54.840 0.030 0.000 0.818 60 L CB 2.203 44.289 42.059 0.045 0.000 1.321 60 L HN 0.475 nan 8.230 nan 0.000 0.413 61 K N 2.065 122.489 120.400 0.040 0.000 2.297 61 K HA 0.640 4.960 4.320 0.000 0.000 0.286 61 K C -0.693 176.056 176.600 0.249 0.000 1.053 61 K CA -0.322 56.018 56.287 0.089 0.000 0.940 61 K CB 0.957 33.385 32.500 -0.120 0.000 1.019 61 K HN 0.364 nan 8.250 nan 0.000 0.475 62 V N 5.034 125.121 119.914 0.288 0.000 2.495 62 V HA 0.390 4.510 4.120 0.000 0.000 0.298 62 V C -2.481 173.692 176.094 0.133 0.000 1.031 62 V CA -2.484 59.960 62.300 0.239 0.000 0.871 62 V CB 1.760 33.646 31.823 0.105 0.000 0.988 62 V HN 0.743 nan 8.190 nan 0.000 0.432 63 P HA 0.103 nan 4.420 nan 0.000 0.265 63 P C 0.511 177.581 177.300 -0.383 0.000 1.193 63 P CA 0.188 62.969 63.100 -0.531 0.000 0.765 63 P CB 0.501 31.924 31.700 -0.463 0.000 0.823 64 N N 2.195 120.667 118.700 -0.379 0.000 2.289 64 N HA -0.139 4.601 4.740 0.000 0.000 0.184 64 N C 0.860 176.196 175.510 -0.291 0.000 1.016 64 N CA 1.219 54.114 53.050 -0.259 0.000 0.872 64 N CB -0.385 37.984 38.487 -0.197 0.000 0.973 64 N HN 0.561 nan 8.380 nan 0.000 0.433 65 D N -0.428 119.781 120.400 -0.320 0.000 2.336 65 D HA -0.015 4.625 4.640 0.000 0.000 0.229 65 D C -0.038 176.060 176.300 -0.336 0.000 1.061 65 D CA 0.455 54.275 54.000 -0.299 0.000 0.875 65 D CB 0.083 40.744 40.800 -0.233 0.000 0.904 65 D HN -0.104 nan 8.370 nan 0.000 0.525 66 K N -0.012 120.133 120.400 -0.425 0.000 2.203 66 K HA 0.204 4.524 4.320 0.000 0.000 0.251 66 K C -0.156 176.139 176.600 -0.509 0.000 0.944 66 K CA -0.857 55.159 56.287 -0.452 0.000 0.829 66 K CB 1.393 33.325 32.500 -0.947 0.000 1.125 66 K HN -0.094 nan 8.250 nan 0.000 0.430 67 Y N 0.189 120.337 120.300 -0.253 0.000 2.510 67 Y HA -0.039 4.512 4.550 0.000 0.000 0.273 67 Y C 0.881 176.644 175.900 -0.228 0.000 1.119 67 Y CA -0.158 57.754 58.100 -0.312 0.000 1.286 67 Y CB -0.306 37.874 38.460 -0.466 0.000 1.061 67 Y HN 0.539 nan 8.280 nan 0.000 0.542 68 Y N -0.747 119.558 120.300 0.009 0.000 2.258 68 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 68 Y C 0.763 176.647 175.900 -0.027 0.000 1.303 68 Y CA -1.278 56.785 58.100 -0.061 0.000 1.537 68 Y CB -0.138 38.250 38.460 -0.120 0.000 1.383 68 Y HN -0.070 nan 8.280 nan 0.000 0.606 69 G N -1.082 107.889 108.800 0.284 0.000 3.251 69 G HA2 0.478 4.438 3.960 0.000 0.000 0.248 69 G HA3 0.478 4.438 3.960 0.000 0.000 0.248 69 G C 0.442 175.446 174.900 0.173 0.000 1.320 69 G CA -0.758 44.443 45.100 0.168 0.000 0.982 69 G HN 0.981 nan 8.290 nan 0.000 0.575 70 A N -1.000 121.877 122.820 0.094 0.000 1.917 70 A HA -0.088 4.232 4.320 0.000 0.000 0.219 70 A C 2.246 179.859 177.584 0.049 0.000 1.182 70 A CA 2.184 54.265 52.037 0.072 0.000 0.633 70 A CB -0.511 18.516 19.000 0.044 0.000 0.819 70 A HN 0.413 nan 8.150 nan 0.000 0.448 71 Q N -0.486 119.334 119.800 0.033 0.000 2.167 71 Q HA -0.090 4.251 4.340 0.000 0.000 0.202 71 Q C 2.166 178.159 176.000 -0.012 0.000 0.970 71 Q CA 1.935 57.745 55.803 0.013 0.000 0.855 71 Q CB -1.125 27.617 28.738 0.007 0.000 0.911 71 Q HN 0.711 nan 8.270 nan 0.000 0.438 72 T N 0.581 115.117 114.554 -0.030 0.000 2.812 72 T HA -0.053 4.297 4.350 0.000 0.000 0.264 72 T C 2.095 176.683 174.700 -0.186 0.000 1.042 72 T CA 1.169 63.178 62.100 -0.151 0.000 1.140 72 T CB -0.224 68.478 68.868 -0.278 0.000 0.870 72 T HN 0.030 nan 8.240 nan 0.000 0.445 73 V N 1.876 121.747 119.914 -0.072 0.000 2.287 73 V HA -0.204 3.917 4.120 0.000 0.000 0.248 73 V C 2.639 178.733 176.094 -0.001 0.000 1.053 73 V CA 1.848 64.140 62.300 -0.013 0.000 1.027 73 V CB -0.654 31.234 31.823 0.108 0.000 0.646 73 V HN 0.271 nan 8.190 nan 0.000 0.447 74 R N 1.208 121.718 120.500 0.017 0.000 2.094 74 R HA -0.177 4.163 4.340 0.000 0.000 0.239 74 R C 2.384 178.719 176.300 0.057 0.000 1.137 74 R CA 2.396 58.515 56.100 0.032 0.000 0.943 74 R CB -0.982 29.338 30.300 0.033 0.000 0.850 74 R HN 0.530 nan 8.270 nan 0.000 0.433 75 S N -0.701 115.029 115.700 0.051 0.000 2.399 75 S HA -0.152 4.319 4.470 0.000 0.000 0.231 75 S C 1.847 176.535 174.600 0.147 0.000 1.022 75 S CA 1.555 59.826 58.200 0.118 0.000 0.983 75 S CB -0.567 62.631 63.200 -0.003 0.000 0.803 75 S HN 0.761 nan 8.310 nan 0.000 0.480 76 T N 0.046 114.619 114.554 0.032 0.000 2.995 76 T HA 0.097 4.447 4.350 0.000 0.000 0.269 76 T C 1.628 176.356 174.700 0.047 0.000 1.091 76 T CA 0.720 62.837 62.100 0.028 0.000 1.128 76 T CB -0.413 68.429 68.868 -0.044 0.000 0.891 76 T HN 0.268 nan 8.240 nan 0.000 0.492 77 M N 1.158 120.779 119.600 0.035 0.000 2.254 77 M HA 0.129 4.609 4.480 0.000 0.000 0.265 77 M C 1.580 177.856 176.300 -0.040 0.000 1.066 77 M CA 1.005 56.306 55.300 0.002 0.000 1.123 77 M CB -0.044 32.554 32.600 -0.003 0.000 1.388 77 M HN 0.202 nan 8.290 nan 0.000 0.425 78 N N -1.062 117.601 118.700 -0.062 0.000 2.220 78 N HA 0.152 4.892 4.740 0.000 0.000 0.195 78 N C -0.680 174.427 175.510 -0.672 0.000 1.123 78 N CA 0.411 53.265 53.050 -0.326 0.000 0.874 78 N CB 0.790 39.050 38.487 -0.378 0.000 0.995 78 N HN 0.163 nan 8.380 nan 0.000 0.498 79 F N 0.834 120.785 119.950 0.001 0.000 2.550 79 F HA 0.352 4.879 4.527 0.000 0.000 0.348 79 F C 0.727 176.547 175.800 0.033 0.000 1.219 79 F CA -0.599 57.414 58.000 0.021 0.000 1.203 79 F CB 0.787 39.794 39.000 0.013 0.000 1.436 79 F HN -0.245 nan 8.300 nan 0.000 0.541 80 K N 2.763 123.225 120.400 0.103 0.000 3.016 80 K HA 0.626 4.946 4.320 0.000 0.000 0.226 80 K C -0.514 176.141 176.600 0.091 0.000 1.245 80 K CA -0.116 56.222 56.287 0.084 0.000 1.174 80 K CB -0.366 32.151 32.500 0.029 0.000 1.572 80 K HN 0.617 nan 8.250 nan 0.000 0.462 81 I N 0.862 121.531 120.570 0.165 0.000 2.330 81 I HA 0.452 4.622 4.170 0.000 0.000 0.286 81 I C 1.323 177.548 176.117 0.181 0.000 1.025 81 I CA -0.058 61.326 61.300 0.141 0.000 1.197 81 I CB 1.702 39.810 38.000 0.180 0.000 1.358 81 I HN 0.657 nan 8.210 nan 0.000 0.467 82 G N 3.810 112.659 108.800 0.081 0.000 2.199 82 G HA2 -0.131 3.829 3.960 0.000 0.000 0.254 82 G HA3 -0.131 3.829 3.960 0.000 0.000 0.254 82 G C 0.752 175.715 174.900 0.105 0.000 0.982 82 G CA 0.013 45.163 45.100 0.083 0.000 0.632 82 G HN 1.382 nan 8.290 nan 0.000 0.529 83 G N -1.406 107.458 108.800 0.108 0.000 2.569 83 G HA2 0.002 3.962 3.960 0.000 0.000 0.259 83 G HA3 0.002 3.962 3.960 0.000 0.000 0.259 83 G C 1.510 176.465 174.900 0.092 0.000 1.263 83 G CA 2.350 47.501 45.100 0.085 0.000 0.928 83 G HN 1.885 nan 8.290 nan 0.000 0.572 84 V N -1.921 118.034 119.914 0.069 0.000 2.667 84 V HA 0.043 4.163 4.120 0.000 0.000 0.252 84 V C 2.900 179.032 176.094 0.064 0.000 1.065 84 V CA 2.994 65.331 62.300 0.063 0.000 1.083 84 V CB -1.312 30.541 31.823 0.050 0.000 0.692 84 V HN 1.644 nan 8.190 nan 0.000 0.468 85 T N -1.174 113.420 114.554 0.067 0.000 2.929 85 T HA -0.076 4.274 4.350 0.000 0.000 0.271 85 T C 1.437 176.185 174.700 0.080 0.000 1.085 85 T CA 1.368 63.507 62.100 0.064 0.000 1.125 85 T CB -0.417 68.487 68.868 0.060 0.000 0.874 85 T HN 0.538 nan 8.240 nan 0.000 0.494 86 E N 0.959 121.231 120.200 0.121 0.000 2.437 86 E HA 0.206 4.556 4.350 0.000 0.000 0.189 86 E C 0.511 177.143 176.600 0.052 0.000 1.054 86 E CA -0.108 56.392 56.400 0.166 0.000 0.874 86 E CB -0.025 29.904 29.700 0.382 0.000 1.011 86 E HN 0.572 nan 8.360 nan 0.000 0.474 87 R N 0.544 121.070 120.500 0.042 0.000 2.679 87 R HA 0.071 4.411 4.340 0.000 0.000 0.268 87 R C 0.586 176.877 176.300 -0.014 0.000 1.044 87 R CA -0.369 55.743 56.100 0.021 0.000 1.105 87 R CB 0.239 30.568 30.300 0.048 0.000 0.989 87 R HN -0.006 nan 8.270 nan 0.000 0.447 88 M N 4.293 123.881 119.600 -0.020 0.000 2.290 88 M HA 0.021 4.501 4.480 0.000 0.000 0.356 88 M C -2.117 174.177 176.300 -0.010 0.000 1.448 88 M CA -1.168 54.119 55.300 -0.021 0.000 0.993 88 M CB 0.305 32.918 32.600 0.023 0.000 1.934 88 M HN 0.293 nan 8.290 nan 0.000 0.461 89 P HA 0.030 nan 4.420 nan 0.000 0.264 89 P C 0.355 177.641 177.300 -0.023 0.000 1.183 89 P CA 0.131 63.223 63.100 -0.012 0.000 0.763 89 P CB 0.355 32.049 31.700 -0.009 0.000 0.807 90 T N 4.245 118.789 114.554 -0.017 0.000 2.685 90 T HA -0.137 4.213 4.350 0.000 0.000 0.268 90 T C -0.866 173.804 174.700 -0.051 0.000 1.034 90 T CA 2.038 64.116 62.100 -0.037 0.000 1.149 90 T CB -1.688 67.175 68.868 -0.008 0.000 0.860 90 T HN 0.526 nan 8.240 nan 0.000 0.449 91 P HA -0.014 nan 4.420 nan 0.000 0.218 91 P C 1.628 178.889 177.300 -0.065 0.000 1.148 91 P CA 0.506 63.584 63.100 -0.036 0.000 0.822 91 P CB -0.218 31.472 31.700 -0.017 0.000 0.784 92 V N -0.119 119.752 119.914 -0.072 0.000 2.295 92 V HA -0.226 3.895 4.120 0.000 0.000 0.246 92 V C 2.333 178.424 176.094 -0.006 0.000 1.049 92 V CA 1.610 63.854 62.300 -0.093 0.000 1.024 92 V CB -1.101 30.670 31.823 -0.087 0.000 0.648 92 V HN 0.023 nan 8.190 nan 0.000 0.447 93 I N 0.163 120.683 120.570 -0.082 0.000 2.179 93 I HA -0.227 3.943 4.170 0.000 0.000 0.242 93 I C 2.416 178.439 176.117 -0.157 0.000 1.088 93 I CA 1.687 62.842 61.300 -0.242 0.000 1.357 93 I CB -1.376 36.278 38.000 -0.577 0.000 1.051 93 I HN 0.366 nan 8.210 nan 0.000 0.409 94 K N 0.861 121.189 120.400 -0.120 0.000 2.063 94 K HA -0.130 4.190 4.320 0.000 0.000 0.208 94 K C 2.209 178.779 176.600 -0.050 0.000 1.048 94 K CA 1.611 57.856 56.287 -0.070 0.000 0.928 94 K CB -0.245 32.227 32.500 -0.047 0.000 0.713 94 K HN 0.318 nan 8.250 nan 0.000 0.442 95 A N 0.791 123.567 122.820 -0.073 0.000 1.933 95 A HA -0.146 4.175 4.320 0.000 0.000 0.218 95 A C 1.922 179.414 177.584 -0.153 0.000 1.175 95 A CA 1.189 53.145 52.037 -0.135 0.000 0.628 95 A CB -0.659 18.216 19.000 -0.208 0.000 0.814 95 A HN 0.192 nan 8.150 nan 0.000 0.444 96 F N 0.530 120.382 119.950 -0.164 0.000 2.171 96 F HA -0.054 4.473 4.527 0.000 0.000 0.300 96 F C 2.591 178.345 175.800 -0.077 0.000 1.090 96 F CA 1.177 59.104 58.000 -0.122 0.000 1.293 96 F CB -0.745 38.186 39.000 -0.116 0.000 1.013 96 F HN 0.285 nan 8.300 nan 0.000 0.486 97 G N 0.414 109.271 108.800 0.095 0.000 2.491 97 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 97 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 97 G C 1.791 176.703 174.900 0.021 0.000 1.180 97 G CA 1.331 46.461 45.100 0.050 0.000 0.774 97 G HN 0.371 nan 8.290 nan 0.000 0.562 98 I N 0.052 120.611 120.570 -0.019 0.000 2.179 98 I HA -0.138 4.032 4.170 0.000 0.000 0.242 98 I C 2.620 178.701 176.117 -0.058 0.000 1.088 98 I CA 0.697 61.970 61.300 -0.045 0.000 1.357 98 I CB -0.340 37.613 38.000 -0.078 0.000 1.051 98 I HN 0.179 nan 8.210 nan 0.000 0.409 99 L N 1.171 122.341 121.223 -0.089 0.000 1.989 99 L HA -0.229 4.112 4.340 0.000 0.000 0.211 99 L C 2.468 179.347 176.870 0.016 0.000 1.071 99 L CA 2.000 56.788 54.840 -0.087 0.000 0.749 99 L CB -0.674 41.284 42.059 -0.168 0.000 0.890 99 L HN 0.066 nan 8.230 nan 0.000 0.431 100 K N -0.431 120.014 120.400 0.076 0.000 2.097 100 K HA -0.177 4.143 4.320 0.000 0.000 0.205 100 K C 2.247 178.894 176.600 0.079 0.000 1.050 100 K CA 1.266 57.619 56.287 0.110 0.000 0.938 100 K CB -0.479 32.104 32.500 0.138 0.000 0.718 100 K HN 0.254 nan 8.250 nan 0.000 0.442 101 R N 1.717 122.246 120.500 0.047 0.000 2.080 101 R HA -0.099 4.241 4.340 0.000 0.000 0.236 101 R C 2.079 178.396 176.300 0.027 0.000 1.137 101 R CA 2.026 58.144 56.100 0.030 0.000 0.943 101 R CB -0.908 29.399 30.300 0.012 0.000 0.846 101 R HN 0.142 nan 8.270 nan 0.000 0.431 102 A N 0.344 123.169 122.820 0.007 0.000 1.858 102 A HA -0.019 4.301 4.320 0.000 0.000 0.216 102 A C 2.457 180.056 177.584 0.024 0.000 1.190 102 A CA 2.031 54.060 52.037 -0.014 0.000 0.617 102 A CB -1.268 17.693 19.000 -0.066 0.000 0.827 102 A HN 0.546 nan 8.150 nan 0.000 0.443 103 A N -0.231 122.639 122.820 0.084 0.000 1.902 103 A HA 0.145 4.466 4.320 0.000 0.000 0.217 103 A C 2.513 180.248 177.584 0.251 0.000 1.181 103 A CA 2.214 54.397 52.037 0.243 0.000 0.623 103 A CB -1.040 18.168 19.000 0.347 0.000 0.818 103 A HN 1.082 nan 8.150 nan 0.000 0.443 104 A N -0.460 122.454 122.820 0.157 0.000 1.877 104 A HA -0.189 4.131 4.320 0.000 0.000 0.216 104 A C 2.044 179.688 177.584 0.100 0.000 1.186 104 A CA 1.855 53.968 52.037 0.125 0.000 0.620 104 A CB -0.559 18.492 19.000 0.085 0.000 0.822 104 A HN 0.668 nan 8.150 nan 0.000 0.443 105 E N -0.366 119.877 120.200 0.071 0.000 2.031 105 E HA -0.136 4.214 4.350 0.000 0.000 0.193 105 E C 1.881 178.511 176.600 0.050 0.000 0.994 105 E CA 1.452 57.878 56.400 0.042 0.000 0.800 105 E CB -0.138 29.573 29.700 0.018 0.000 0.752 105 E HN 0.280 nan 8.360 nan 0.000 0.447 106 V N 1.978 121.937 119.914 0.074 0.000 2.490 106 V HA -0.235 3.886 4.120 0.000 0.000 0.250 106 V C 1.928 178.132 176.094 0.183 0.000 1.061 106 V CA 1.660 64.016 62.300 0.093 0.000 1.064 106 V CB -0.552 31.313 31.823 0.069 0.000 0.670 106 V HN 0.327 nan 8.190 nan 0.000 0.461 107 N N -0.095 118.771 118.700 0.277 0.000 2.520 107 N HA -0.127 4.613 4.740 0.000 0.000 0.185 107 N C 1.825 177.421 175.510 0.143 0.000 1.068 107 N CA 0.722 53.962 53.050 0.315 0.000 0.911 107 N CB -0.181 38.470 38.487 0.274 0.000 0.961 107 N HN 0.613 nan 8.380 nan 0.000 0.446 108 Q N 0.081 119.916 119.800 0.058 0.000 2.297 108 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 108 Q C 0.514 176.468 176.000 -0.077 0.000 0.981 108 Q CA 0.932 56.736 55.803 0.001 0.000 0.876 108 Q CB 0.043 28.775 28.738 -0.009 0.000 0.921 108 Q HN 0.301 nan 8.270 nan 0.000 0.446 109 D N -0.856 119.417 120.400 -0.211 0.000 2.312 109 D HA -0.089 4.551 4.640 0.000 0.000 0.211 109 D C -0.031 175.928 176.300 -0.570 0.000 0.964 109 D CA 0.946 54.660 54.000 -0.476 0.000 0.877 109 D CB 0.202 40.515 40.800 -0.811 0.000 0.924 109 D HN 0.311 nan 8.370 nan 0.000 0.515 110 Y N -0.930 119.407 120.300 0.061 0.000 2.699 110 Y HA 0.445 4.995 4.550 0.000 0.000 0.282 110 Y C 1.455 177.372 175.900 0.029 0.000 1.058 110 Y CA -0.625 57.500 58.100 0.043 0.000 1.194 110 Y CB 0.781 39.267 38.460 0.044 0.000 1.193 110 Y HN -0.047 nan 8.280 nan 0.000 0.562 111 G N 0.281 109.144 108.800 0.105 0.000 2.141 111 G HA2 -0.287 3.673 3.960 0.000 0.000 0.242 111 G HA3 -0.287 3.673 3.960 0.000 0.000 0.242 111 G C -0.299 174.649 174.900 0.080 0.000 0.982 111 G CA -0.206 44.941 45.100 0.078 0.000 0.662 111 G HN 0.274 nan 8.290 nan 0.000 0.527 112 L N 1.812 123.088 121.223 0.089 0.000 2.361 112 L HA 0.575 4.916 4.340 0.000 0.000 0.278 112 L C 0.475 177.369 176.870 0.039 0.000 1.113 112 L CA -0.664 54.229 54.840 0.088 0.000 0.849 112 L CB 0.689 42.812 42.059 0.108 0.000 1.155 112 L HN 0.261 nan 8.230 nan 0.000 0.452 113 D N 7.106 127.517 120.400 0.018 0.000 2.487 113 D HA 0.053 4.693 4.640 0.000 0.000 0.243 113 D C -1.433 174.854 176.300 -0.021 0.000 1.154 113 D CA -0.724 53.270 54.000 -0.009 0.000 0.876 113 D CB 1.117 41.899 40.800 -0.031 0.000 1.161 113 D HN 0.442 nan 8.370 nan 0.000 0.478 114 P HA -0.192 nan 4.420 nan 0.000 0.219 114 P C 0.982 178.269 177.300 -0.023 0.000 1.146 114 P CA 1.113 64.204 63.100 -0.015 0.000 0.808 114 P CB 0.272 31.964 31.700 -0.012 0.000 0.779 115 K N -0.361 120.021 120.400 -0.030 0.000 2.025 115 K HA -0.067 4.254 4.320 0.000 0.000 0.207 115 K C 2.251 178.821 176.600 -0.050 0.000 1.049 115 K CA 1.152 57.417 56.287 -0.035 0.000 0.933 115 K CB -0.360 32.120 32.500 -0.035 0.000 0.714 115 K HN 0.032 nan 8.250 nan 0.000 0.438 116 I N 0.666 121.189 120.570 -0.079 0.000 2.163 116 I HA -0.235 3.935 4.170 0.000 0.000 0.240 116 I C 2.469 178.545 176.117 -0.069 0.000 1.081 116 I CA 1.280 62.508 61.300 -0.120 0.000 1.353 116 I CB -0.978 36.867 38.000 -0.258 0.000 1.054 116 I HN 0.199 nan 8.210 nan 0.000 0.407 117 A N 1.623 124.419 122.820 -0.040 0.000 1.884 117 A HA -0.264 4.056 4.320 0.000 0.000 0.219 117 A C 2.111 179.693 177.584 -0.003 0.000 1.197 117 A CA 2.245 54.280 52.037 -0.002 0.000 0.637 117 A CB -0.892 18.114 19.000 0.010 0.000 0.827 117 A HN 0.470 nan 8.150 nan 0.000 0.450 118 N N 0.098 118.791 118.700 -0.013 0.000 2.120 118 N HA -0.121 4.619 4.740 0.000 0.000 0.188 118 N C 1.940 177.440 175.510 -0.016 0.000 1.024 118 N CA 1.553 54.596 53.050 -0.012 0.000 0.852 118 N CB -0.515 37.963 38.487 -0.014 0.000 1.003 118 N HN 0.508 nan 8.380 nan 0.000 0.424 119 A N 1.380 124.186 122.820 -0.025 0.000 1.898 119 A HA -0.041 4.280 4.320 0.000 0.000 0.216 119 A C 2.345 179.913 177.584 -0.027 0.000 1.181 119 A CA 0.769 52.788 52.037 -0.030 0.000 0.620 119 A CB -0.573 18.404 19.000 -0.038 0.000 0.819 119 A HN 0.176 nan 8.150 nan 0.000 0.442 120 I N -0.773 119.788 120.570 -0.015 0.000 2.179 120 I HA -0.336 3.834 4.170 0.000 0.000 0.242 120 I C 2.749 178.870 176.117 0.007 0.000 1.088 120 I CA 1.744 63.046 61.300 0.004 0.000 1.357 120 I CB -0.401 37.618 38.000 0.031 0.000 1.051 120 I HN 0.345 nan 8.210 nan 0.000 0.409 121 M N 0.244 119.849 119.600 0.009 0.000 2.089 121 M HA -0.286 4.194 4.480 0.000 0.000 0.257 121 M C 2.323 178.622 176.300 -0.002 0.000 1.071 121 M CA 2.019 57.324 55.300 0.009 0.000 1.096 121 M CB -0.445 32.159 32.600 0.006 0.000 1.330 121 M HN 0.112 nan 8.290 nan 0.000 0.403 122 K N -0.021 120.372 120.400 -0.012 0.000 2.025 122 K HA -0.088 4.232 4.320 0.000 0.000 0.207 122 K C 2.140 178.721 176.600 -0.031 0.000 1.049 122 K CA 1.435 57.710 56.287 -0.020 0.000 0.933 122 K CB -0.310 32.175 32.500 -0.026 0.000 0.714 122 K HN 0.316 nan 8.250 nan 0.000 0.438 123 A N 1.568 124.361 122.820 -0.045 0.000 1.908 123 A HA -0.180 4.141 4.320 0.000 0.000 0.218 123 A C 2.361 179.925 177.584 -0.033 0.000 1.181 123 A CA 2.055 54.049 52.037 -0.073 0.000 0.627 123 A CB -0.718 18.227 19.000 -0.093 0.000 0.818 123 A HN 0.366 nan 8.150 nan 0.000 0.445 124 A N -0.179 122.639 122.820 -0.002 0.000 1.898 124 A HA -0.150 4.170 4.320 0.000 0.000 0.216 124 A C 1.771 179.365 177.584 0.017 0.000 1.181 124 A CA 1.894 53.945 52.037 0.024 0.000 0.620 124 A CB -0.626 18.395 19.000 0.035 0.000 0.819 124 A HN 0.444 nan 8.150 nan 0.000 0.442 125 D N -0.091 120.312 120.400 0.006 0.000 2.104 125 D HA -0.150 4.490 4.640 0.000 0.000 0.194 125 D C 1.946 178.250 176.300 0.007 0.000 0.994 125 D CA 1.502 55.504 54.000 0.004 0.000 0.830 125 D CB -0.365 40.434 40.800 -0.000 0.000 0.959 125 D HN 0.629 nan 8.370 nan 0.000 0.452 126 E N 0.036 120.237 120.200 0.001 0.000 2.058 126 E HA -0.149 4.201 4.350 0.000 0.000 0.194 126 E C 2.282 178.902 176.600 0.033 0.000 0.997 126 E CA 0.875 57.280 56.400 0.008 0.000 0.801 126 E CB 0.000 29.686 29.700 -0.023 0.000 0.746 126 E HN 0.120 nan 8.360 nan 0.000 0.450 127 V N 1.519 121.457 119.914 0.041 0.000 2.255 127 V HA -0.308 3.812 4.120 0.000 0.000 0.247 127 V C 2.412 178.513 176.094 0.012 0.000 1.051 127 V CA 2.008 64.343 62.300 0.058 0.000 1.018 127 V CB -0.882 30.987 31.823 0.077 0.000 0.641 127 V HN 0.335 nan 8.190 nan 0.000 0.445 128 A N -0.443 122.382 122.820 0.008 0.000 1.978 128 A HA -0.247 4.073 4.320 0.000 0.000 0.220 128 A C 2.021 179.607 177.584 0.003 0.000 1.170 128 A CA 1.897 53.932 52.037 -0.003 0.000 0.636 128 A CB -0.497 18.503 19.000 -0.001 0.000 0.810 128 A HN 0.677 nan 8.150 nan 0.000 0.448 129 E N -1.366 118.842 120.200 0.013 0.000 2.494 129 E HA 0.287 4.638 4.350 0.000 0.000 0.193 129 E C 0.992 177.609 176.600 0.029 0.000 1.074 129 E CA 0.225 56.636 56.400 0.019 0.000 0.867 129 E CB -0.166 29.546 29.700 0.020 0.000 0.924 129 E HN 0.725 nan 8.360 nan 0.000 0.502 130 G N 1.964 110.783 108.800 0.031 0.000 2.160 130 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 130 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 130 G C 0.737 175.683 174.900 0.077 0.000 1.008 130 G CA 0.603 45.730 45.100 0.045 0.000 0.724 130 G HN 0.273 nan 8.290 nan 0.000 0.514 131 K N -0.870 119.582 120.400 0.087 0.000 2.400 131 K HA 0.393 4.713 4.320 0.000 0.000 0.194 131 K C 1.454 178.160 176.600 0.178 0.000 1.033 131 K CA 0.469 56.820 56.287 0.107 0.000 1.021 131 K CB 0.258 32.803 32.500 0.076 0.000 0.808 131 K HN 0.459 nan 8.250 nan 0.000 0.505 132 L N 0.852 122.218 121.223 0.239 0.000 3.289 132 L HA 0.173 4.514 4.340 0.000 0.000 0.291 132 L C 0.374 177.587 176.870 0.572 0.000 1.279 132 L CA -0.326 54.773 54.840 0.431 0.000 1.025 132 L CB 0.386 42.641 42.059 0.327 0.000 1.413 132 L HN -0.009 nan 8.230 nan 0.000 0.593 133 N N 0.565 119.484 118.700 0.366 0.000 2.272 133 N HA -0.171 4.569 4.740 0.000 0.000 0.185 133 N C 0.971 176.680 175.510 0.332 0.000 1.014 133 N CA 1.269 54.523 53.050 0.341 0.000 0.870 133 N CB 0.028 38.613 38.487 0.162 0.000 0.975 133 N HN 0.304 nan 8.380 nan 0.000 0.433 134 D N -0.133 120.368 120.400 0.169 0.000 2.378 134 D HA -0.068 4.573 4.640 0.000 0.000 0.222 134 D C 0.719 176.908 176.300 -0.186 0.000 0.980 134 D CA 0.658 54.629 54.000 -0.049 0.000 0.907 134 D CB -0.185 40.492 40.800 -0.205 0.000 0.899 134 D HN 0.494 nan 8.370 nan 0.000 0.527 135 H N -1.087 118.077 119.070 0.157 0.000 2.505 135 H HA 0.152 4.709 4.556 0.000 0.000 0.289 135 H C -0.290 174.809 175.328 -0.382 0.000 1.052 135 H CA 0.025 56.052 56.048 -0.035 0.000 1.156 135 H CB -0.006 29.698 29.762 -0.096 0.000 1.507 135 H HN 0.062 nan 8.280 nan 0.000 0.548 136 F N 1.914 121.986 119.950 0.204 0.000 2.564 136 F HA 0.279 4.806 4.527 0.000 0.000 0.368 136 F C -1.946 173.867 175.800 0.022 0.000 1.127 136 F CA -1.880 56.172 58.000 0.087 0.000 1.170 136 F CB 1.943 40.982 39.000 0.065 0.000 1.397 136 F HN -0.060 nan 8.300 nan 0.000 0.493 137 P HA 0.120 nan 4.420 nan 0.000 0.267 137 P C 0.043 177.335 177.300 -0.014 0.000 1.289 137 P CA 0.442 63.537 63.100 -0.009 0.000 0.866 137 P CB 0.659 32.292 31.700 -0.113 0.000 1.309 138 L N 0.942 122.155 121.223 -0.016 0.000 2.417 138 L HA 0.213 4.554 4.340 0.000 0.000 0.268 138 L C 1.048 177.909 176.870 -0.014 0.000 1.158 138 L CA -0.868 53.957 54.840 -0.025 0.000 0.819 138 L CB 0.773 42.795 42.059 -0.060 0.000 1.112 138 L HN -0.185 nan 8.230 nan 0.000 0.458 139 V N 1.002 120.905 119.914 -0.019 0.000 2.997 139 V HA 0.212 4.332 4.120 0.000 0.000 0.311 139 V C 1.188 177.153 176.094 -0.215 0.000 1.066 139 V CA -0.742 61.531 62.300 -0.045 0.000 1.039 139 V CB 1.580 33.465 31.823 0.104 0.000 1.081 139 V HN 0.581 nan 8.190 nan 0.000 0.467 140 V N 0.772 120.418 119.914 -0.446 0.000 2.380 140 V HA -0.192 3.928 4.120 0.000 0.000 0.251 140 V C 1.275 176.875 176.094 -0.824 0.000 1.063 140 V CA 2.057 63.890 62.300 -0.777 0.000 1.055 140 V CB -0.866 30.213 31.823 -1.240 0.000 0.657 140 V HN 0.985 nan 8.190 nan 0.000 0.455 141 W N 2.078 123.362 121.300 -0.027 0.000 1.438 141 W HA 0.437 5.097 4.660 0.000 0.000 0.455 141 W C 0.775 177.270 176.519 -0.040 0.000 0.656 141 W CA -0.683 56.654 57.345 -0.014 0.000 2.049 141 W CB -0.749 28.736 29.460 0.042 0.000 1.683 141 W HN 0.407 nan 8.180 nan 0.000 0.228 142 Q N -1.106 118.573 119.800 -0.201 0.000 3.226 142 Q HA 0.503 4.843 4.340 0.000 0.000 0.276 142 Q C 0.141 175.785 176.000 -0.592 0.000 1.029 142 Q CA -1.194 54.218 55.803 -0.652 0.000 0.854 142 Q CB 0.461 28.833 28.738 -0.610 0.000 1.567 142 Q HN -0.104 nan 8.270 nan 0.000 0.481 143 T N -0.713 113.391 114.554 -0.751 0.000 2.891 143 T HA 0.052 4.402 4.350 0.000 0.000 0.296 143 T C 1.133 175.630 174.700 -0.338 0.000 1.025 143 T CA 0.728 62.588 62.100 -0.400 0.000 1.149 143 T CB -0.025 68.653 68.868 -0.317 0.000 1.007 143 T HN 0.683 nan 8.240 nan 0.000 0.528 144 G N 2.592 111.245 108.800 -0.245 0.000 2.776 144 G HA2 -0.078 3.883 3.960 0.000 0.000 0.209 144 G HA3 -0.078 3.883 3.960 0.000 0.000 0.209 144 G C 1.592 176.363 174.900 -0.216 0.000 1.145 144 G CA 0.576 45.527 45.100 -0.249 0.000 0.791 144 G HN 0.873 nan 8.290 nan 0.000 0.530 145 S N -0.822 114.757 115.700 -0.203 0.000 2.527 145 S HA 0.314 4.784 4.470 0.000 0.000 0.222 145 S C 1.945 176.323 174.600 -0.370 0.000 0.985 145 S CA 0.933 59.034 58.200 -0.164 0.000 0.921 145 S CB -0.073 63.087 63.200 -0.066 0.000 0.772 145 S HN 1.355 nan 8.310 nan 0.000 0.529 146 G N 0.851 109.285 108.800 -0.610 0.000 2.153 146 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 146 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 146 G C 0.690 175.388 174.900 -0.336 0.000 0.994 146 G CA 0.691 45.227 45.100 -0.939 0.000 0.698 146 G HN 0.523 nan 8.290 nan 0.000 0.521 147 T N 0.102 114.542 114.554 -0.190 0.000 2.833 147 T HA -0.113 4.237 4.350 0.000 0.000 0.269 147 T C 2.295 176.942 174.700 -0.089 0.000 1.054 147 T CA 1.895 63.955 62.100 -0.066 0.000 1.135 147 T CB -0.157 68.678 68.868 -0.056 0.000 0.869 147 T HN 0.639 nan 8.240 nan 0.000 0.466 148 Q N 0.321 120.023 119.800 -0.163 0.000 2.124 148 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 148 Q C 2.565 178.487 176.000 -0.130 0.000 0.977 148 Q CA 1.388 57.099 55.803 -0.154 0.000 0.850 148 Q CB -0.306 28.293 28.738 -0.232 0.000 0.901 148 Q HN 0.404 nan 8.270 nan 0.000 0.429 149 T N 0.715 115.187 114.554 -0.138 0.000 2.821 149 T HA -0.130 4.220 4.350 0.000 0.000 0.267 149 T C 1.532 176.053 174.700 -0.299 0.000 1.046 149 T CA 1.282 63.306 62.100 -0.126 0.000 1.139 149 T CB -0.283 68.582 68.868 -0.006 0.000 0.871 149 T HN 0.283 nan 8.240 nan 0.000 0.454 150 N N 1.263 119.825 118.700 -0.229 0.000 2.036 150 N HA -0.082 4.658 4.740 0.000 0.000 0.195 150 N C 1.827 177.273 175.510 -0.108 0.000 1.037 150 N CA 1.695 54.619 53.050 -0.209 0.000 0.855 150 N CB -0.306 38.254 38.487 0.122 0.000 1.033 150 N HN 0.361 nan 8.380 nan 0.000 0.423 151 M N -0.102 119.465 119.600 -0.055 0.000 2.080 151 M HA -0.171 4.309 4.480 0.000 0.000 0.260 151 M C 2.133 178.420 176.300 -0.022 0.000 1.068 151 M CA 1.541 56.827 55.300 -0.024 0.000 1.109 151 M CB -0.668 31.918 32.600 -0.024 0.000 1.342 151 M HN 0.337 nan 8.290 nan 0.000 0.405 152 N N 0.235 118.912 118.700 -0.038 0.000 2.037 152 N HA -0.201 4.540 4.740 0.000 0.000 0.196 152 N C 1.515 177.059 175.510 0.058 0.000 1.034 152 N CA 1.737 54.779 53.050 -0.013 0.000 0.861 152 N CB 0.083 38.589 38.487 0.032 0.000 1.039 152 N HN 0.060 nan 8.380 nan 0.000 0.427 153 V N 1.462 121.447 119.914 0.119 0.000 2.287 153 V HA -0.249 3.872 4.120 0.000 0.000 0.248 153 V C 1.954 178.112 176.094 0.107 0.000 1.053 153 V CA 1.644 64.055 62.300 0.185 0.000 1.027 153 V CB -0.752 31.019 31.823 -0.087 0.000 0.646 153 V HN 0.444 nan 8.190 nan 0.000 0.447 154 N N 0.122 118.854 118.700 0.054 0.000 2.069 154 N HA -0.198 4.542 4.740 0.000 0.000 0.191 154 N C 1.856 177.390 175.510 0.040 0.000 1.031 154 N CA 1.702 54.788 53.050 0.059 0.000 0.852 154 N CB -0.320 38.200 38.487 0.054 0.000 1.018 154 N HN 0.609 nan 8.380 nan 0.000 0.423 155 E N 0.167 120.381 120.200 0.025 0.000 2.072 155 E HA -0.081 4.269 4.350 0.000 0.000 0.191 155 E C 2.002 178.608 176.600 0.010 0.000 0.985 155 E CA 0.805 57.214 56.400 0.015 0.000 0.801 155 E CB 0.081 29.802 29.700 0.034 0.000 0.750 155 E HN 0.075 nan 8.360 nan 0.000 0.452 156 V N 1.385 121.296 119.914 -0.004 0.000 2.307 156 V HA -0.233 3.888 4.120 0.000 0.000 0.245 156 V C 2.229 178.272 176.094 -0.085 0.000 1.045 156 V CA 1.426 63.695 62.300 -0.052 0.000 1.024 156 V CB -0.333 31.410 31.823 -0.134 0.000 0.651 156 V HN 0.259 nan 8.190 nan 0.000 0.449 157 I N 0.062 120.626 120.570 -0.010 0.000 2.315 157 I HA -0.219 3.951 4.170 0.000 0.000 0.248 157 I C 2.718 178.812 176.117 -0.037 0.000 1.117 157 I CA 1.626 62.911 61.300 -0.025 0.000 1.404 157 I CB -0.427 37.597 38.000 0.040 0.000 1.071 157 I HN 0.353 nan 8.210 nan 0.000 0.419 158 S N 1.358 117.054 115.700 -0.007 0.000 2.353 158 S HA -0.204 4.266 4.470 0.000 0.000 0.222 158 S C 1.922 176.510 174.600 -0.021 0.000 1.035 158 S CA 1.885 60.087 58.200 0.002 0.000 1.025 158 S CB -0.237 62.967 63.200 0.005 0.000 0.902 158 S HN 0.412 nan 8.310 nan 0.000 0.440 159 N N 0.834 119.520 118.700 -0.023 0.000 2.216 159 N HA -0.002 4.738 4.740 0.000 0.000 0.183 159 N C 1.904 177.391 175.510 -0.039 0.000 1.017 159 N CA 0.817 53.879 53.050 0.019 0.000 0.861 159 N CB -0.551 38.000 38.487 0.107 0.000 0.986 159 N HN 0.330 nan 8.380 nan 0.000 0.428 160 R N 1.523 121.845 120.500 -0.296 0.000 2.081 160 R HA 0.072 4.413 4.340 0.000 0.000 0.235 160 R C 1.929 178.107 176.300 -0.202 0.000 1.131 160 R CA 1.538 57.347 56.100 -0.485 0.000 0.960 160 R CB -0.856 29.021 30.300 -0.703 0.000 0.856 160 R HN 0.164 nan 8.270 nan 0.000 0.436 161 A N 0.494 123.235 122.820 -0.131 0.000 1.877 161 A HA -0.119 4.202 4.320 0.000 0.000 0.216 161 A C 2.343 179.900 177.584 -0.044 0.000 1.186 161 A CA 1.714 53.709 52.037 -0.070 0.000 0.620 161 A CB -0.688 18.285 19.000 -0.044 0.000 0.822 161 A HN 0.363 nan 8.150 nan 0.000 0.443 162 I N -0.561 119.992 120.570 -0.028 0.000 2.151 162 I HA -0.324 3.846 4.170 0.000 0.000 0.243 162 I C 2.617 178.733 176.117 -0.001 0.000 1.080 162 I CA 2.045 63.340 61.300 -0.007 0.000 1.339 162 I CB -0.353 37.652 38.000 0.008 0.000 1.039 162 I HN 0.579 nan 8.210 nan 0.000 0.409 163 E N 0.853 121.058 120.200 0.007 0.000 2.085 163 E HA -0.281 4.069 4.350 0.000 0.000 0.194 163 E C 2.336 178.938 176.600 0.004 0.000 0.994 163 E CA 1.532 57.947 56.400 0.026 0.000 0.801 163 E CB -0.077 29.669 29.700 0.076 0.000 0.743 163 E HN 0.397 nan 8.360 nan 0.000 0.453 164 M N 0.004 119.592 119.600 -0.020 0.000 2.213 164 M HA -0.120 4.360 4.480 0.000 0.000 0.263 164 M C 1.741 178.031 176.300 -0.017 0.000 1.062 164 M CA 1.118 56.404 55.300 -0.023 0.000 1.105 164 M CB 0.133 32.709 32.600 -0.041 0.000 1.385 164 M HN 0.183 nan 8.290 nan 0.000 0.417 165 L N -0.956 120.257 121.223 -0.017 0.000 2.611 165 L HA 0.219 4.560 4.340 0.000 0.000 0.229 165 L C 1.182 178.048 176.870 -0.007 0.000 1.137 165 L CA 0.104 54.935 54.840 -0.015 0.000 0.901 165 L CB -0.278 41.769 42.059 -0.021 0.000 1.098 165 L HN 0.583 nan 8.230 nan 0.000 0.456 166 G N 0.003 108.802 108.800 -0.002 0.000 2.143 166 G HA2 -0.232 3.728 3.960 0.000 0.000 0.249 166 G HA3 -0.232 3.728 3.960 0.000 0.000 0.249 166 G C 0.565 175.468 174.900 0.005 0.000 0.981 166 G CA -0.032 45.069 45.100 0.002 0.000 0.665 166 G HN 0.506 nan 8.290 nan 0.000 0.528 167 G N -0.925 107.878 108.800 0.006 0.000 2.563 167 G HA2 0.542 4.502 3.960 0.000 0.000 0.283 167 G HA3 0.542 4.502 3.960 0.000 0.000 0.283 167 G C -0.248 174.659 174.900 0.011 0.000 1.309 167 G CA -0.389 44.717 45.100 0.009 0.000 1.022 167 G HN 0.200 nan 8.290 nan 0.000 0.501 168 E N 0.043 120.250 120.200 0.011 0.000 2.197 168 E HA 0.249 4.599 4.350 0.000 0.000 0.281 168 E C 0.242 176.848 176.600 0.010 0.000 0.995 168 E CA -0.394 56.011 56.400 0.008 0.000 0.808 168 E CB 1.691 31.395 29.700 0.006 0.000 1.093 168 E HN 0.264 nan 8.360 nan 0.000 0.394 169 L N 1.444 122.672 121.223 0.008 0.000 2.540 169 L HA 0.069 4.410 4.340 0.000 0.000 0.276 169 L C 1.515 178.383 176.870 -0.003 0.000 1.212 169 L CA 0.956 55.800 54.840 0.008 0.000 0.893 169 L CB -0.143 41.911 42.059 -0.009 0.000 1.138 169 L HN 0.930 nan 8.230 nan 0.000 0.491 170 G N 1.411 110.210 108.800 -0.002 0.000 2.217 170 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 170 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 170 G C 1.034 175.929 174.900 -0.009 0.000 0.990 170 G CA 0.582 45.678 45.100 -0.006 0.000 0.627 170 G HN 0.728 nan 8.290 nan 0.000 0.522 171 S N 0.239 115.938 115.700 -0.003 0.000 2.428 171 S HA 0.140 4.610 4.470 0.000 0.000 0.230 171 S C 1.396 175.996 174.600 -0.000 0.000 1.014 171 S CA 1.514 59.717 58.200 0.005 0.000 0.957 171 S CB -0.232 62.978 63.200 0.016 0.000 0.784 171 S HN 1.089 nan 8.310 nan 0.000 0.499 172 K N -0.727 119.660 120.400 -0.022 0.000 3.341 172 K HA -0.197 4.123 4.320 0.000 0.000 0.305 172 K C -0.146 176.498 176.600 0.074 0.000 1.270 172 K CA 0.877 57.138 56.287 -0.044 0.000 0.897 172 K CB -2.723 29.658 32.500 -0.199 0.000 1.264 172 K HN 0.723 nan 8.250 nan 0.000 0.468 173 I N 0.209 120.816 120.570 0.061 0.000 2.447 173 I HA 0.450 4.620 4.170 0.000 0.000 0.287 173 I C -1.980 174.163 176.117 0.043 0.000 1.023 173 I CA -1.892 59.452 61.300 0.074 0.000 1.083 173 I CB 0.945 38.981 38.000 0.061 0.000 1.245 173 I HN -0.127 nan 8.210 nan 0.000 0.434 174 P HA 0.250 nan 4.420 nan 0.000 0.268 174 P C -0.361 176.966 177.300 0.045 0.000 1.329 174 P CA 0.200 63.325 63.100 0.042 0.000 0.899 174 P CB 0.510 32.207 31.700 -0.005 0.000 1.378 175 V N 1.856 121.814 119.914 0.075 0.000 2.334 175 V HA 0.249 4.369 4.120 0.000 0.000 0.281 175 V C 0.075 176.322 176.094 0.256 0.000 1.016 175 V CA -0.805 61.573 62.300 0.129 0.000 0.832 175 V CB 1.014 32.860 31.823 0.038 0.000 0.999 175 V HN 0.208 nan 8.190 nan 0.000 0.439 176 H N 8.132 127.440 119.070 0.396 0.000 2.489 176 H HA 0.325 4.882 4.556 0.000 0.000 0.322 176 H C -1.828 173.558 175.328 0.097 0.000 1.091 176 H CA -1.971 54.172 56.048 0.158 0.000 1.291 176 H CB 2.684 32.455 29.762 0.016 0.000 1.436 176 H HN 0.322 nan 8.280 nan 0.000 0.480 177 P HA -0.169 nan 4.420 nan 0.000 0.215 177 P C 1.203 178.592 177.300 0.148 0.000 1.157 177 P CA 1.134 64.267 63.100 0.055 0.000 0.868 177 P CB 0.636 32.315 31.700 -0.036 0.000 0.788 178 N N -0.403 118.462 118.700 0.274 0.000 2.148 178 N HA -0.097 4.643 4.740 0.000 0.000 0.186 178 N C 1.353 176.903 175.510 0.068 0.000 1.031 178 N CA 1.295 54.455 53.050 0.182 0.000 0.848 178 N CB -0.658 37.940 38.487 0.185 0.000 1.005 178 N HN -0.099 nan 8.380 nan 0.000 0.427 179 D N -1.173 119.215 120.400 -0.020 0.000 2.194 179 D HA -0.035 4.605 4.640 0.000 0.000 0.204 179 D C 1.320 177.427 176.300 -0.322 0.000 0.964 179 D CA 1.126 54.921 54.000 -0.343 0.000 0.846 179 D CB -0.026 40.349 40.800 -0.707 0.000 0.962 179 D HN 0.546 nan 8.370 nan 0.000 0.490 180 H N -0.951 118.168 119.070 0.081 0.000 2.368 180 H HA 0.147 4.703 4.556 0.000 0.000 0.311 180 H C 2.180 177.549 175.328 0.069 0.000 1.042 180 H CA 0.211 56.298 56.048 0.066 0.000 1.377 180 H CB 0.151 29.959 29.762 0.075 0.000 1.473 180 H HN -0.165 nan 8.280 nan 0.000 0.593 181 V N 1.145 121.180 119.914 0.202 0.000 2.407 181 V HA -0.197 3.924 4.120 0.000 0.000 0.248 181 V C 1.324 177.491 176.094 0.121 0.000 1.055 181 V CA 1.904 64.291 62.300 0.144 0.000 1.049 181 V CB -0.380 31.514 31.823 0.118 0.000 0.662 181 V HN 0.389 nan 8.190 nan 0.000 0.455 182 N N -0.163 118.595 118.700 0.097 0.000 2.268 182 N HA 0.063 4.803 4.740 0.000 0.000 0.204 182 N C 0.590 176.102 175.510 0.004 0.000 1.124 182 N CA -0.036 53.054 53.050 0.067 0.000 0.838 182 N CB -0.034 38.491 38.487 0.063 0.000 0.994 182 N HN 0.434 nan 8.380 nan 0.000 0.489 183 K N 0.301 120.699 120.400 -0.002 0.000 2.484 183 K HA -0.026 4.294 4.320 0.000 0.000 0.280 183 K C 0.105 176.568 176.600 -0.229 0.000 1.013 183 K CA 0.745 56.985 56.287 -0.079 0.000 1.029 183 K CB 0.190 32.683 32.500 -0.011 0.000 0.902 183 K HN 0.164 nan 8.250 nan 0.000 0.481 184 S N 0.802 116.289 115.700 -0.356 0.000 2.929 184 S HA -0.198 4.272 4.470 0.000 0.000 0.271 184 S C -0.417 173.853 174.600 -0.550 0.000 1.295 184 S CA 1.467 59.252 58.200 -0.692 0.000 1.277 184 S CB -1.061 61.205 63.200 -1.556 0.000 1.557 184 S HN 0.849 nan 8.310 nan 0.000 0.666 185 Q N -0.066 119.588 119.800 -0.244 0.000 2.712 185 Q HA 0.835 5.175 4.340 0.000 0.000 0.267 185 Q C -0.200 175.786 176.000 -0.024 0.000 1.062 185 Q CA -0.326 55.438 55.803 -0.065 0.000 0.888 185 Q CB 1.924 30.690 28.738 0.046 0.000 1.374 185 Q HN 0.256 nan 8.270 nan 0.000 0.498 186 S N -1.562 114.155 115.700 0.028 0.000 2.656 186 S HA 0.586 5.056 4.470 0.000 0.000 0.273 186 S C 0.186 174.832 174.600 0.077 0.000 1.168 186 S CA 0.159 58.380 58.200 0.035 0.000 0.817 186 S CB 0.775 63.986 63.200 0.018 0.000 1.146 186 S HN 0.756 nan 8.310 nan 0.000 0.475 187 S N 1.481 117.225 115.700 0.072 0.000 2.368 187 S HA -0.043 4.427 4.470 0.000 0.000 0.224 187 S C 1.486 176.155 174.600 0.115 0.000 1.029 187 S CA 1.591 59.852 58.200 0.101 0.000 0.988 187 S CB -0.891 62.343 63.200 0.056 0.000 0.838 187 S HN 0.704 nan 8.310 nan 0.000 0.462 188 N N 1.996 120.743 118.700 0.079 0.000 2.223 188 N HA -0.081 4.660 4.740 0.000 0.000 0.185 188 N C 1.140 176.701 175.510 0.085 0.000 1.016 188 N CA 1.542 54.639 53.050 0.079 0.000 0.863 188 N CB -0.212 38.309 38.487 0.057 0.000 0.983 188 N HN 0.801 nan 8.380 nan 0.000 0.429 189 D N -0.933 119.508 120.400 0.068 0.000 2.379 189 D HA 0.003 4.644 4.640 0.000 0.000 0.208 189 D C 1.427 177.746 176.300 0.033 0.000 1.065 189 D CA 0.593 54.618 54.000 0.043 0.000 0.848 189 D CB -0.455 40.358 40.800 0.023 0.000 0.949 189 D HN 0.258 nan 8.370 nan 0.000 0.509 190 T N -2.395 112.208 114.554 0.082 0.000 2.866 190 T HA 0.030 4.380 4.350 0.000 0.000 0.250 190 T C 1.851 176.492 174.700 -0.098 0.000 1.033 190 T CA 0.139 62.267 62.100 0.047 0.000 1.145 190 T CB -1.038 67.968 68.868 0.229 0.000 0.866 190 T HN 0.043 nan 8.240 nan 0.000 0.434 191 F N 4.247 124.201 119.950 0.006 0.000 2.095 191 F HA 0.054 4.581 4.527 0.000 0.000 0.298 191 F C -0.780 174.894 175.800 -0.211 0.000 1.104 191 F CA 1.072 59.058 58.000 -0.022 0.000 1.232 191 F CB -0.793 38.293 39.000 0.144 0.000 0.987 191 F HN 0.152 nan 8.300 nan 0.000 0.475 192 P HA -0.126 nan 4.420 nan 0.000 0.218 192 P C 1.572 178.652 177.300 -0.366 0.000 1.149 192 P CA 1.992 64.970 63.100 -0.202 0.000 0.817 192 P CB -0.390 31.312 31.700 0.004 0.000 0.785 193 T N 0.259 114.631 114.554 -0.304 0.000 2.708 193 T HA -0.119 4.231 4.350 0.000 0.000 0.266 193 T C 2.053 176.487 174.700 -0.443 0.000 1.037 193 T CA 1.909 63.814 62.100 -0.324 0.000 1.146 193 T CB -0.919 67.795 68.868 -0.257 0.000 0.865 193 T HN 0.087 nan 8.240 nan 0.000 0.435 194 A N 1.550 123.961 122.820 -0.681 0.000 1.902 194 A HA -0.097 4.224 4.320 0.000 0.000 0.217 194 A C 2.364 179.615 177.584 -0.555 0.000 1.181 194 A CA 1.648 53.206 52.037 -0.799 0.000 0.623 194 A CB -0.748 17.344 19.000 -1.513 0.000 0.818 194 A HN 0.464 nan 8.150 nan 0.000 0.443 195 M N -1.411 117.839 119.600 -0.584 0.000 2.073 195 M HA -0.248 4.232 4.480 0.000 0.000 0.258 195 M C 2.183 178.427 176.300 -0.094 0.000 1.070 195 M CA 2.127 57.209 55.300 -0.364 0.000 1.103 195 M CB -0.843 31.555 32.600 -0.337 0.000 1.321 195 M HN 0.599 nan 8.290 nan 0.000 0.405 196 H N -0.319 118.635 119.070 -0.192 0.000 2.357 196 H HA -0.035 4.521 4.556 0.000 0.000 0.301 196 H C 2.195 177.537 175.328 0.023 0.000 1.082 196 H CA 1.062 57.076 56.048 -0.057 0.000 1.342 196 H CB 0.118 29.881 29.762 0.002 0.000 1.389 196 H HN 0.332 nan 8.280 nan 0.000 0.511 197 I N 0.722 121.278 120.570 -0.024 0.000 2.163 197 I HA -0.279 3.891 4.170 0.000 0.000 0.243 197 I C 2.832 178.978 176.117 0.049 0.000 1.085 197 I CA 0.951 62.193 61.300 -0.096 0.000 1.347 197 I CB -0.283 37.477 38.000 -0.400 0.000 1.044 197 I HN 0.273 nan 8.210 nan 0.000 0.408 198 A N 0.735 123.523 122.820 -0.053 0.000 1.877 198 A HA -0.170 4.150 4.320 0.000 0.000 0.216 198 A C 2.557 180.151 177.584 0.017 0.000 1.186 198 A CA 1.895 53.911 52.037 -0.035 0.000 0.620 198 A CB -0.895 18.045 19.000 -0.101 0.000 0.822 198 A HN 0.437 nan 8.150 nan 0.000 0.443 199 A N -0.168 122.664 122.820 0.019 0.000 1.908 199 A HA 0.120 4.440 4.320 0.000 0.000 0.218 199 A C 2.513 180.113 177.584 0.027 0.000 1.181 199 A CA 2.301 54.345 52.037 0.011 0.000 0.627 199 A CB -1.027 17.967 19.000 -0.011 0.000 0.818 199 A HN 1.065 nan 8.150 nan 0.000 0.445 200 A N -0.173 122.703 122.820 0.094 0.000 1.873 200 A HA -0.030 4.290 4.320 0.000 0.000 0.215 200 A C 2.132 179.866 177.584 0.251 0.000 1.186 200 A CA 1.407 53.535 52.037 0.153 0.000 0.616 200 A CB -0.597 18.537 19.000 0.224 0.000 0.823 200 A HN 0.486 nan 8.150 nan 0.000 0.442 201 I N -0.721 119.980 120.570 0.218 0.000 2.163 201 I HA -0.275 3.895 4.170 0.000 0.000 0.243 201 I C 2.583 178.769 176.117 0.116 0.000 1.085 201 I CA 1.915 63.316 61.300 0.169 0.000 1.347 201 I CB -0.342 37.731 38.000 0.122 0.000 1.044 201 I HN 0.357 nan 8.210 nan 0.000 0.408 202 E N 0.678 120.920 120.200 0.070 0.000 2.085 202 E HA -0.179 4.171 4.350 0.000 0.000 0.194 202 E C 2.138 178.744 176.600 0.011 0.000 0.994 202 E CA 1.319 57.741 56.400 0.036 0.000 0.801 202 E CB -0.122 29.590 29.700 0.019 0.000 0.743 202 E HN 0.252 nan 8.360 nan 0.000 0.453 203 V N 0.531 120.435 119.914 -0.017 0.000 2.343 203 V HA -0.249 3.871 4.120 0.000 0.000 0.247 203 V C 2.132 178.134 176.094 -0.154 0.000 1.051 203 V CA 2.089 64.320 62.300 -0.116 0.000 1.036 203 V CB -0.578 31.122 31.823 -0.206 0.000 0.654 203 V HN 0.436 nan 8.190 nan 0.000 0.451 204 H N -0.434 118.641 119.070 0.008 0.000 2.482 204 H HA 0.040 4.596 4.556 0.000 0.000 0.286 204 H C 2.192 177.528 175.328 0.013 0.000 1.017 204 H CA 1.323 57.379 56.048 0.013 0.000 1.322 204 H CB 0.433 30.209 29.762 0.024 0.000 1.426 204 H HN 0.555 nan 8.280 nan 0.000 0.546 205 E N 0.017 120.284 120.200 0.111 0.000 2.307 205 E HA 0.009 4.359 4.350 0.000 0.000 0.195 205 E C 1.689 178.314 176.600 0.042 0.000 0.975 205 E CA 0.285 56.727 56.400 0.071 0.000 0.878 205 E CB 0.815 30.555 29.700 0.066 0.000 0.845 205 E HN 0.092 nan 8.360 nan 0.000 0.488 206 V N 0.221 120.151 119.914 0.027 0.000 2.948 206 V HA -0.046 4.074 4.120 0.000 0.000 0.234 206 V C 1.763 177.858 176.094 0.001 0.000 1.205 206 V CA 0.265 62.575 62.300 0.016 0.000 1.234 206 V CB -0.059 31.774 31.823 0.017 0.000 1.020 206 V HN 0.124 nan 8.190 nan 0.000 0.491 207 L N 0.310 121.522 121.223 -0.018 0.000 1.988 207 L HA -0.011 4.329 4.340 0.000 0.000 0.207 207 L C 2.150 178.999 176.870 -0.035 0.000 1.071 207 L CA 2.067 56.887 54.840 -0.033 0.000 0.744 207 L CB -0.620 41.406 42.059 -0.056 0.000 0.893 207 L HN 0.194 nan 8.230 nan 0.000 0.433 208 L N -0.512 120.676 121.223 -0.058 0.000 2.056 208 L HA -0.086 4.254 4.340 0.000 0.000 0.207 208 L C -0.183 176.678 176.870 -0.015 0.000 1.078 208 L CA 1.007 55.814 54.840 -0.055 0.000 0.749 208 L CB -1.723 40.275 42.059 -0.101 0.000 0.901 208 L HN 0.239 nan 8.230 nan 0.000 0.433 209 P HA -0.149 nan 4.420 nan 0.000 0.218 209 P C 1.541 178.856 177.300 0.025 0.000 1.148 209 P CA 1.675 64.786 63.100 0.018 0.000 0.822 209 P CB -0.161 31.554 31.700 0.025 0.000 0.784 210 G N -0.155 108.658 108.800 0.022 0.000 2.414 210 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 210 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 210 G C 1.498 176.425 174.900 0.046 0.000 1.188 210 G CA 0.473 45.592 45.100 0.033 0.000 0.783 210 G HN 0.210 nan 8.290 nan 0.000 0.537 211 L N -0.031 121.213 121.223 0.034 0.000 2.042 211 L HA -0.170 4.170 4.340 0.000 0.000 0.210 211 L C 2.986 179.902 176.870 0.076 0.000 1.076 211 L CA 1.596 56.465 54.840 0.048 0.000 0.749 211 L CB -0.394 41.676 42.059 0.019 0.000 0.893 211 L HN 0.272 nan 8.230 nan 0.000 0.432 212 Q N 0.601 120.431 119.800 0.051 0.000 2.084 212 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 212 Q C 2.110 178.177 176.000 0.111 0.000 0.978 212 Q CA 1.762 57.604 55.803 0.065 0.000 0.844 212 Q CB -0.002 28.754 28.738 0.028 0.000 0.898 212 Q HN 0.265 nan 8.270 nan 0.000 0.426 213 K N -0.524 119.923 120.400 0.078 0.000 2.032 213 K HA -0.175 4.146 4.320 0.000 0.000 0.209 213 K C 1.940 178.587 176.600 0.078 0.000 1.048 213 K CA 1.386 57.714 56.287 0.068 0.000 0.927 213 K CB -0.368 32.162 32.500 0.049 0.000 0.712 213 K HN 0.188 nan 8.250 nan 0.000 0.441 214 L N 1.074 122.355 121.223 0.098 0.000 1.994 214 L HA -0.229 4.111 4.340 0.000 0.000 0.208 214 L C 2.380 179.321 176.870 0.117 0.000 1.071 214 L CA 1.944 56.851 54.840 0.111 0.000 0.745 214 L CB -0.879 41.267 42.059 0.145 0.000 0.892 214 L HN 0.365 nan 8.230 nan 0.000 0.431 215 H N -0.501 118.599 119.070 0.050 0.000 2.289 215 H HA -0.210 4.347 4.556 0.000 0.000 0.294 215 H C 1.649 177.000 175.328 0.038 0.000 1.095 215 H CA 2.344 58.419 56.048 0.045 0.000 1.256 215 H CB -0.074 29.707 29.762 0.032 0.000 1.359 215 H HN 0.419 nan 8.280 nan 0.000 0.487 216 D N 0.545 120.988 120.400 0.073 0.000 2.117 216 D HA -0.074 4.566 4.640 0.000 0.000 0.197 216 D C 2.359 178.622 176.300 -0.061 0.000 0.987 216 D CA 1.291 55.290 54.000 -0.001 0.000 0.829 216 D CB -0.593 40.258 40.800 0.085 0.000 0.961 216 D HN 0.515 nan 8.370 nan 0.000 0.460 217 A N 0.770 123.574 122.820 -0.026 0.000 1.877 217 A HA -0.126 4.194 4.320 0.000 0.000 0.216 217 A C 2.404 179.969 177.584 -0.032 0.000 1.186 217 A CA 0.970 52.985 52.037 -0.037 0.000 0.620 217 A CB -0.835 18.150 19.000 -0.026 0.000 0.822 217 A HN 0.197 nan 8.150 nan 0.000 0.443 218 L N -0.764 120.464 121.223 0.009 0.000 2.046 218 L HA -0.203 4.137 4.340 0.000 0.000 0.208 218 L C 2.416 179.306 176.870 0.033 0.000 1.077 218 L CA 1.772 56.683 54.840 0.118 0.000 0.747 218 L CB -0.581 41.552 42.059 0.124 0.000 0.896 218 L HN 0.422 nan 8.230 nan 0.000 0.432 219 D N -0.088 120.233 120.400 -0.132 0.000 2.097 219 D HA -0.171 4.470 4.640 0.000 0.000 0.195 219 D C 2.173 178.391 176.300 -0.137 0.000 0.989 219 D CA 1.357 55.256 54.000 -0.168 0.000 0.827 219 D CB 0.112 40.737 40.800 -0.293 0.000 0.966 219 D HN 0.247 nan 8.370 nan 0.000 0.456 220 A N 0.728 123.465 122.820 -0.138 0.000 1.883 220 A HA -0.220 4.100 4.320 0.000 0.000 0.217 220 A C 2.130 179.548 177.584 -0.276 0.000 1.186 220 A CA 1.596 53.535 52.037 -0.163 0.000 0.624 220 A CB -0.495 18.424 19.000 -0.134 0.000 0.822 220 A HN 0.097 nan 8.150 nan 0.000 0.444 221 K N -0.099 120.099 120.400 -0.338 0.000 2.063 221 K HA -0.125 4.195 4.320 0.000 0.000 0.208 221 K C 2.423 178.543 176.600 -0.800 0.000 1.048 221 K CA 1.415 57.248 56.287 -0.758 0.000 0.928 221 K CB -0.737 31.345 32.500 -0.696 0.000 0.713 221 K HN 0.515 nan 8.250 nan 0.000 0.442 222 S N 1.066 116.578 115.700 -0.314 0.000 2.370 222 S HA -0.166 4.304 4.470 0.000 0.000 0.226 222 S C 1.903 176.410 174.600 -0.155 0.000 1.033 222 S CA 1.562 59.682 58.200 -0.134 0.000 1.011 222 S CB 0.060 63.264 63.200 0.008 0.000 0.852 222 S HN 0.246 nan 8.310 nan 0.000 0.457 223 K N 0.707 121.003 120.400 -0.173 0.000 2.025 223 K HA -0.029 4.292 4.320 0.000 0.000 0.207 223 K C 2.304 178.814 176.600 -0.149 0.000 1.049 223 K CA 1.442 57.653 56.287 -0.127 0.000 0.933 223 K CB -0.263 32.175 32.500 -0.104 0.000 0.714 223 K HN 0.537 nan 8.250 nan 0.000 0.438 224 E N -0.091 119.948 120.200 -0.268 0.000 2.130 224 E HA -0.197 4.153 4.350 0.000 0.000 0.196 224 E C 0.617 177.173 176.600 -0.073 0.000 0.998 224 E CA 1.169 57.414 56.400 -0.259 0.000 0.806 224 E CB 0.073 29.487 29.700 -0.478 0.000 0.738 224 E HN 0.195 nan 8.360 nan 0.000 0.459 225 F N -0.470 119.387 119.950 -0.155 0.000 2.660 225 F HA 0.384 4.911 4.527 0.000 0.000 0.302 225 F C 1.656 177.396 175.800 -0.100 0.000 1.103 225 F CA -0.054 57.852 58.000 -0.156 0.000 1.340 225 F CB -0.401 38.440 39.000 -0.266 0.000 1.048 225 F HN 0.042 nan 8.300 nan 0.000 0.551 226 A N -0.387 122.475 122.820 0.070 0.000 2.070 226 A HA -0.157 4.163 4.320 0.000 0.000 0.220 226 A C 1.979 179.581 177.584 0.029 0.000 1.159 226 A CA 1.370 53.427 52.037 0.033 0.000 0.656 226 A CB -0.364 18.637 19.000 0.001 0.000 0.800 226 A HN 0.434 nan 8.150 nan 0.000 0.453 227 Q N -1.043 118.776 119.800 0.033 0.000 2.247 227 Q HA 0.322 4.662 4.340 0.000 0.000 0.211 227 Q C -0.578 175.429 176.000 0.012 0.000 0.861 227 Q CA -0.210 55.604 55.803 0.018 0.000 0.949 227 Q CB 0.557 29.303 28.738 0.013 0.000 1.115 227 Q HN 0.617 nan 8.270 nan 0.000 0.507 228 I N 2.217 122.796 120.570 0.015 0.000 2.308 228 I HA 0.155 4.326 4.170 0.000 0.000 0.293 228 I C -0.191 175.915 176.117 -0.018 0.000 1.078 228 I CA -0.192 61.096 61.300 -0.020 0.000 1.292 228 I CB 0.489 38.443 38.000 -0.077 0.000 1.423 228 I HN -0.010 nan 8.210 nan 0.000 0.493 229 I N 7.889 128.451 120.570 -0.014 0.000 2.325 229 I HA 0.197 4.367 4.170 0.000 0.000 0.291 229 I C 0.078 176.189 176.117 -0.010 0.000 1.019 229 I CA -0.436 60.860 61.300 -0.007 0.000 1.302 229 I CB 0.653 38.652 38.000 -0.002 0.000 1.401 229 I HN 0.555 nan 8.210 nan 0.000 0.485 230 K N 6.245 126.643 120.400 -0.003 0.000 2.349 230 K HA 0.625 4.945 4.320 0.000 0.000 0.243 230 K C -0.858 175.749 176.600 0.011 0.000 1.058 230 K CA -0.798 55.489 56.287 0.001 0.000 0.871 230 K CB 1.093 33.593 32.500 -0.000 0.000 1.337 230 K HN 0.197 nan 8.250 nan 0.000 0.469 231 I N 2.154 122.734 120.570 0.015 0.000 2.396 231 I HA 0.231 4.401 4.170 0.000 0.000 0.289 231 I C 0.870 177.000 176.117 0.022 0.000 1.056 231 I CA -0.037 61.274 61.300 0.018 0.000 1.365 231 I CB 0.095 38.108 38.000 0.020 0.000 1.407 231 I HN 0.854 nan 8.210 nan 0.000 0.509 232 G N 7.383 116.194 108.800 0.018 0.000 2.559 232 G HA2 0.187 4.147 3.960 0.000 0.000 0.235 232 G HA3 0.187 4.147 3.960 0.000 0.000 0.235 232 G C 0.046 174.958 174.900 0.021 0.000 1.266 232 G CA -0.514 44.596 45.100 0.017 0.000 0.847 232 G HN 0.632 nan 8.290 nan 0.000 0.583 233 R N 0.142 120.654 120.500 0.020 0.000 2.502 233 R HA 0.476 4.817 4.340 0.000 0.000 0.300 233 R C -0.674 175.632 176.300 0.010 0.000 0.984 233 R CA -0.587 55.525 56.100 0.020 0.000 0.882 233 R CB 2.019 32.330 30.300 0.017 0.000 1.180 233 R HN 0.707 nan 8.270 nan 0.000 0.444 234 T N -0.923 113.652 114.554 0.034 0.000 2.848 234 T HA 0.273 4.623 4.350 0.000 0.000 0.285 234 T C 0.326 175.101 174.700 0.125 0.000 0.995 234 T CA -0.688 61.421 62.100 0.016 0.000 0.970 234 T CB 0.897 69.799 68.868 0.056 0.000 0.976 234 T HN 0.869 nan 8.240 nan 0.000 0.441 235 H N 2.071 121.127 119.070 -0.024 0.000 3.047 235 H HA -0.288 4.268 4.556 0.000 0.000 0.263 235 H C 1.376 176.684 175.328 -0.034 0.000 1.168 235 H CA 1.659 57.691 56.048 -0.027 0.000 1.152 235 H CB -2.433 27.318 29.762 -0.019 0.000 1.278 235 H HN 1.555 nan 8.280 nan 0.000 0.339 236 T N -4.271 110.308 114.554 0.041 0.000 7.013 236 T HA -0.273 4.077 4.350 0.000 0.000 0.288 236 T C 0.350 175.069 174.700 0.033 0.000 2.146 236 T CA 1.717 63.822 62.100 0.009 0.000 3.498 236 T CB -0.844 68.011 68.868 -0.021 0.000 1.517 236 T HN 0.534 nan 8.240 nan 0.000 1.113 237 Q N 2.291 122.128 119.800 0.061 0.000 2.299 237 Q HA 0.420 4.760 4.340 0.000 0.000 0.246 237 Q C -0.127 175.895 176.000 0.036 0.000 0.935 237 Q CA -0.361 55.468 55.803 0.042 0.000 0.887 237 Q CB 0.675 29.434 28.738 0.034 0.000 1.223 237 Q HN 0.534 nan 8.270 nan 0.000 0.439 238 D N 1.045 121.458 120.400 0.021 0.000 2.525 238 D HA 0.230 4.870 4.640 0.000 0.000 0.235 238 D C -0.332 175.979 176.300 0.017 0.000 1.137 238 D CA 0.559 54.569 54.000 0.017 0.000 0.868 238 D CB 0.546 41.349 40.800 0.005 0.000 1.180 238 D HN 0.564 nan 8.370 nan 0.000 0.465 239 A N 1.398 124.230 122.820 0.020 0.000 2.524 239 A HA 0.679 4.999 4.320 0.000 0.000 0.289 239 A C -0.239 177.353 177.584 0.014 0.000 1.248 239 A CA -0.656 51.393 52.037 0.021 0.000 0.712 239 A CB 0.528 19.547 19.000 0.032 0.000 1.312 239 A HN 0.450 nan 8.150 nan 0.000 0.441 240 V N -1.850 118.071 119.914 0.012 0.000 3.287 240 V HA 0.420 4.541 4.120 0.000 0.000 0.306 240 V C -2.530 173.569 176.094 0.008 0.000 1.103 240 V CA -1.224 61.081 62.300 0.008 0.000 1.159 240 V CB -0.677 31.149 31.823 0.006 0.000 1.036 240 V HN 0.650 nan 8.190 nan 0.000 0.487 241 P HA 0.454 nan 4.420 nan 0.000 0.269 241 P C -0.521 176.782 177.300 0.004 0.000 1.215 241 P CA -0.080 63.023 63.100 0.006 0.000 0.780 241 P CB 0.408 32.109 31.700 0.003 0.000 0.898 242 L N -1.707 119.519 121.223 0.005 0.000 2.491 242 L HA 0.774 5.114 4.340 0.000 0.000 0.254 242 L C -0.376 176.499 176.870 0.009 0.000 1.048 242 L CA -1.083 53.760 54.840 0.004 0.000 0.855 242 L CB 1.728 43.786 42.059 -0.001 0.000 1.466 242 L HN 0.314 nan 8.230 nan 0.000 0.409 243 T N -1.630 112.931 114.554 0.012 0.000 2.882 243 T HA 0.364 4.714 4.350 0.000 0.000 0.287 243 T C 1.123 175.849 174.700 0.043 0.000 1.014 243 T CA -0.644 61.469 62.100 0.021 0.000 1.049 243 T CB 1.269 70.151 68.868 0.023 0.000 1.001 243 T HN 0.680 nan 8.240 nan 0.000 0.525 244 L N 1.683 122.934 121.223 0.047 0.000 2.083 244 L HA 0.036 4.376 4.340 0.000 0.000 0.209 244 L C 2.932 179.918 176.870 0.193 0.000 1.083 244 L CA 1.619 56.524 54.840 0.108 0.000 0.752 244 L CB -1.046 40.982 42.059 -0.051 0.000 0.899 244 L HN 1.053 nan 8.230 nan 0.000 0.433 245 G N -0.950 107.932 108.800 0.136 0.000 2.476 245 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 245 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 245 G C 1.435 176.378 174.900 0.073 0.000 1.164 245 G CA 0.607 45.765 45.100 0.097 0.000 0.768 245 G HN 0.382 nan 8.290 nan 0.000 0.560 246 Q N -0.267 119.556 119.800 0.038 0.000 2.030 246 Q HA -0.134 4.207 4.340 0.000 0.000 0.204 246 Q C 2.481 178.447 176.000 -0.056 0.000 0.986 246 Q CA 1.620 57.419 55.803 -0.007 0.000 0.843 246 Q CB -0.242 28.490 28.738 -0.011 0.000 0.904 246 Q HN 0.708 nan 8.270 nan 0.000 0.420 247 E N -0.006 120.164 120.200 -0.050 0.000 2.049 247 E HA -0.223 4.128 4.350 0.000 0.000 0.198 247 E C 1.681 177.953 176.600 -0.547 0.000 1.007 247 E CA 1.180 57.450 56.400 -0.215 0.000 0.809 247 E CB -0.106 29.553 29.700 -0.068 0.000 0.749 247 E HN 0.251 nan 8.360 nan 0.000 0.450 248 F N 1.099 120.806 119.950 -0.405 0.000 2.216 248 F HA -0.185 4.342 4.527 0.000 0.000 0.300 248 F C 2.847 178.498 175.800 -0.247 0.000 1.085 248 F CA 1.468 59.280 58.000 -0.314 0.000 1.326 248 F CB -0.542 38.489 39.000 0.051 0.000 1.027 248 F HN 0.145 nan 8.300 nan 0.000 0.497 249 S N -0.460 115.215 115.700 -0.041 0.000 2.419 249 S HA -0.110 4.360 4.470 0.000 0.000 0.233 249 S C 2.428 176.953 174.600 -0.123 0.000 1.016 249 S CA 1.118 59.281 58.200 -0.062 0.000 0.974 249 S CB -1.267 61.904 63.200 -0.048 0.000 0.786 249 S HN 0.347 nan 8.310 nan 0.000 0.492 250 G N 0.511 109.171 108.800 -0.234 0.000 2.421 250 G HA2 -0.115 3.845 3.960 0.000 0.000 0.216 250 G HA3 -0.115 3.845 3.960 0.000 0.000 0.216 250 G C 1.216 176.066 174.900 -0.083 0.000 1.171 250 G CA 0.961 45.936 45.100 -0.208 0.000 0.775 250 G HN 0.586 nan 8.290 nan 0.000 0.543 251 Y N 0.883 121.130 120.300 -0.088 0.000 2.181 251 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 251 Y C 3.037 178.902 175.900 -0.057 0.000 1.146 251 Y CA 0.095 58.136 58.100 -0.099 0.000 1.164 251 Y CB -1.246 37.101 38.460 -0.188 0.000 0.982 251 Y HN 0.035 nan 8.280 nan 0.000 0.515 252 V N 0.133 120.103 119.914 0.093 0.000 2.255 252 V HA -0.338 3.782 4.120 0.000 0.000 0.247 252 V C 2.458 178.579 176.094 0.045 0.000 1.051 252 V CA 2.281 64.595 62.300 0.025 0.000 1.018 252 V CB -0.854 30.923 31.823 -0.076 0.000 0.641 252 V HN 0.298 nan 8.190 nan 0.000 0.445 253 Q N -0.080 119.678 119.800 -0.069 0.000 2.135 253 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 253 Q C 2.232 178.055 176.000 -0.295 0.000 0.981 253 Q CA 1.908 57.552 55.803 -0.264 0.000 0.856 253 Q CB -0.296 28.229 28.738 -0.354 0.000 0.902 253 Q HN 0.711 nan 8.270 nan 0.000 0.425 254 Q N -1.153 118.588 119.800 -0.097 0.000 2.119 254 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 254 Q C 2.047 178.082 176.000 0.060 0.000 0.972 254 Q CA 1.639 57.441 55.803 -0.001 0.000 0.847 254 Q CB 0.132 28.900 28.738 0.049 0.000 0.903 254 Q HN 0.292 nan 8.270 nan 0.000 0.433 255 V N 1.101 121.067 119.914 0.086 0.000 2.488 255 V HA -0.214 3.907 4.120 0.000 0.000 0.246 255 V C 2.230 178.391 176.094 0.113 0.000 1.046 255 V CA 1.588 63.957 62.300 0.115 0.000 1.053 255 V CB -0.540 31.377 31.823 0.156 0.000 0.679 255 V HN 0.297 nan 8.190 nan 0.000 0.458 256 K N -0.360 120.123 120.400 0.138 0.000 2.020 256 K HA -0.236 4.084 4.320 0.000 0.000 0.212 256 K C 2.282 178.982 176.600 0.166 0.000 1.050 256 K CA 2.108 58.421 56.287 0.044 0.000 0.929 256 K CB -0.293 32.230 32.500 0.039 0.000 0.714 256 K HN 0.412 nan 8.250 nan 0.000 0.443 257 Y N 0.331 120.639 120.300 0.013 0.000 2.293 257 Y HA -0.039 4.512 4.550 0.000 0.000 0.291 257 Y C 2.400 178.289 175.900 -0.017 0.000 1.137 257 Y CA 0.436 58.534 58.100 -0.004 0.000 1.202 257 Y CB -1.064 37.398 38.460 0.004 0.000 0.990 257 Y HN 0.211 nan 8.280 nan 0.000 0.537 258 A N -0.040 122.868 122.820 0.147 0.000 1.883 258 A HA -0.238 4.082 4.320 0.000 0.000 0.217 258 A C 2.412 180.008 177.584 0.020 0.000 1.186 258 A CA 1.971 54.043 52.037 0.058 0.000 0.624 258 A CB -0.785 18.236 19.000 0.035 0.000 0.822 258 A HN 0.399 nan 8.150 nan 0.000 0.444 259 M N -0.990 118.621 119.600 0.019 0.000 2.117 259 M HA -0.129 4.352 4.480 0.000 0.000 0.262 259 M C 2.273 178.559 176.300 -0.023 0.000 1.065 259 M CA 1.936 57.225 55.300 -0.019 0.000 1.114 259 M CB -0.696 31.880 32.600 -0.040 0.000 1.361 259 M HN 0.451 nan 8.290 nan 0.000 0.408 260 T N 0.189 114.746 114.554 0.005 0.000 2.684 260 T HA -0.161 4.189 4.350 0.000 0.000 0.267 260 T C 1.801 176.475 174.700 -0.044 0.000 1.036 260 T CA 1.378 63.468 62.100 -0.017 0.000 1.148 260 T CB -0.284 68.575 68.868 -0.014 0.000 0.863 260 T HN 0.375 nan 8.240 nan 0.000 0.436 261 R N 0.219 120.694 120.500 -0.041 0.000 2.083 261 R HA 0.011 4.351 4.340 0.000 0.000 0.237 261 R C 2.466 178.730 176.300 -0.060 0.000 1.137 261 R CA 1.353 57.421 56.100 -0.054 0.000 0.951 261 R CB -0.511 29.764 30.300 -0.042 0.000 0.851 261 R HN 0.385 nan 8.270 nan 0.000 0.434 262 I N 0.910 121.443 120.570 -0.062 0.000 2.179 262 I HA -0.289 3.881 4.170 0.000 0.000 0.242 262 I C 2.205 178.265 176.117 -0.096 0.000 1.088 262 I CA 1.449 62.697 61.300 -0.086 0.000 1.357 262 I CB -0.175 37.769 38.000 -0.094 0.000 1.051 262 I HN 0.113 nan 8.210 nan 0.000 0.409 263 K N 0.747 121.100 120.400 -0.078 0.000 2.063 263 K HA -0.177 4.144 4.320 0.000 0.000 0.208 263 K C 2.167 178.746 176.600 -0.034 0.000 1.048 263 K CA 1.573 57.829 56.287 -0.051 0.000 0.928 263 K CB -0.313 32.173 32.500 -0.023 0.000 0.713 263 K HN 0.332 nan 8.250 nan 0.000 0.442 264 A N 0.957 123.751 122.820 -0.044 0.000 2.070 264 A HA -0.053 4.267 4.320 0.000 0.000 0.220 264 A C 2.000 179.556 177.584 -0.048 0.000 1.159 264 A CA 1.673 53.686 52.037 -0.041 0.000 0.656 264 A CB -0.317 18.653 19.000 -0.050 0.000 0.800 264 A HN 0.325 nan 8.150 nan 0.000 0.453 265 A N -1.746 121.033 122.820 -0.068 0.000 2.423 265 A HA 0.430 4.750 4.320 0.000 0.000 0.246 265 A C 1.619 179.127 177.584 -0.127 0.000 1.278 265 A CA 0.150 52.138 52.037 -0.080 0.000 0.903 265 A CB -0.167 18.787 19.000 -0.077 0.000 0.997 265 A HN 0.354 nan 8.150 nan 0.000 0.510 266 M N -0.607 118.909 119.600 -0.141 0.000 2.486 266 M HA 0.088 4.568 4.480 0.000 0.000 0.264 266 M C -1.056 175.057 176.300 -0.310 0.000 1.125 266 M CA 0.262 55.389 55.300 -0.289 0.000 1.144 266 M CB -1.752 30.670 32.600 -0.297 0.000 1.353 266 M HN 0.056 nan 8.290 nan 0.000 0.466 267 P HA -0.141 nan 4.420 nan 0.000 0.217 267 P C 1.208 178.530 177.300 0.037 0.000 1.151 267 P CA 1.531 64.689 63.100 0.097 0.000 0.849 267 P CB -0.155 31.587 31.700 0.071 0.000 0.787 268 R N -1.588 118.879 120.500 -0.055 0.000 2.276 268 R HA 0.129 4.469 4.340 0.000 0.000 0.196 268 R C 2.040 178.251 176.300 -0.149 0.000 0.961 268 R CA 0.216 56.298 56.100 -0.029 0.000 1.024 268 R CB -0.342 29.957 30.300 -0.002 0.000 0.940 268 R HN 0.160 nan 8.270 nan 0.000 0.480 269 I N 0.099 120.452 120.570 -0.361 0.000 2.315 269 I HA -0.253 3.917 4.170 0.000 0.000 0.248 269 I C 1.328 177.224 176.117 -0.368 0.000 1.117 269 I CA 1.665 62.559 61.300 -0.677 0.000 1.404 269 I CB -0.625 37.002 38.000 -0.621 0.000 1.071 269 I HN 0.225 nan 8.210 nan 0.000 0.419 270 Y N 1.204 121.471 120.300 -0.056 0.000 2.616 270 Y HA -0.016 4.534 4.550 0.000 0.000 0.296 270 Y C 0.959 176.997 175.900 0.230 0.000 1.154 270 Y CA -0.160 57.976 58.100 0.060 0.000 1.325 270 Y CB -0.278 38.092 38.460 -0.149 0.000 1.007 270 Y HN 0.214 nan 8.280 nan 0.000 0.542 271 E N 1.563 121.940 120.200 0.296 0.000 2.259 271 E HA 0.265 4.615 4.350 0.000 0.000 0.281 271 E C -0.838 175.952 176.600 0.317 0.000 1.037 271 E CA -0.222 56.335 56.400 0.261 0.000 0.854 271 E CB 0.826 30.639 29.700 0.188 0.000 1.051 271 E HN 0.239 nan 8.360 nan 0.000 0.409 272 L N 2.022 123.362 121.223 0.196 0.000 2.317 272 L HA 0.354 4.694 4.340 0.000 0.000 0.281 272 L C 1.034 177.917 176.870 0.022 0.000 1.024 272 L CA -0.503 54.392 54.840 0.090 0.000 0.810 272 L CB 1.529 43.588 42.059 -0.000 0.000 1.240 272 L HN 0.644 nan 8.230 nan 0.000 0.427 273 A N 2.517 125.319 122.820 -0.030 0.000 2.119 273 A HA 0.200 4.520 4.320 0.000 0.000 0.217 273 A C 1.290 178.859 177.584 -0.026 0.000 1.153 273 A CA 0.640 52.657 52.037 -0.033 0.000 0.692 273 A CB -0.245 18.732 19.000 -0.038 0.000 0.799 273 A HN 0.772 nan 8.150 nan 0.000 0.458 274 A N -0.662 122.142 122.820 -0.026 0.000 2.573 274 A HA 0.402 4.723 4.320 0.000 0.000 0.250 274 A C 1.581 179.204 177.584 0.065 0.000 1.049 274 A CA 0.888 52.941 52.037 0.026 0.000 0.767 274 A CB -0.771 18.230 19.000 0.001 0.000 0.965 274 A HN 1.968 nan 8.150 nan 0.000 0.514 275 G N 1.675 110.547 108.800 0.120 0.000 2.253 275 G HA2 -0.102 3.859 3.960 0.000 0.000 0.209 275 G HA3 -0.102 3.859 3.960 0.000 0.000 0.209 275 G C 1.307 176.210 174.900 0.005 0.000 0.997 275 G CA 0.650 45.816 45.100 0.111 0.000 0.640 275 G HN 1.789 nan 8.290 nan 0.000 0.496 276 G N 0.585 109.361 108.800 -0.040 0.000 2.471 276 G HA2 0.354 4.314 3.960 0.000 0.000 0.219 276 G HA3 0.354 4.314 3.960 0.000 0.000 0.219 276 G C 1.571 176.424 174.900 -0.080 0.000 1.125 276 G CA 2.955 47.985 45.100 -0.116 0.000 0.775 276 G HN 2.190 nan 8.290 nan 0.000 0.548 277 T N -1.336 113.200 114.554 -0.031 0.000 14.090 277 T HA -0.396 3.954 4.350 0.000 0.000 0.418 277 T C 1.912 176.607 174.700 -0.008 0.000 1.441 277 T CA 2.358 64.447 62.100 -0.019 0.000 2.331 277 T CB -1.447 67.403 68.868 -0.031 0.000 2.757 277 T HN 1.344 nan 8.240 nan 0.000 0.287 278 A N 1.132 123.952 122.820 0.000 0.000 1.873 278 A HA 0.312 4.632 4.320 0.000 0.000 0.215 278 A C 2.740 180.344 177.584 0.033 0.000 1.186 278 A CA 3.768 55.817 52.037 0.019 0.000 0.616 278 A CB -0.796 18.217 19.000 0.021 0.000 0.823 278 A HN 2.080 nan 8.150 nan 0.000 0.442 279 V N -5.843 114.093 119.914 0.036 0.000 3.398 279 V HA 0.626 4.746 4.120 0.000 0.000 0.298 279 V C 1.091 177.214 176.094 0.048 0.000 1.496 279 V CA 0.765 63.116 62.300 0.085 0.000 1.044 279 V CB -0.295 31.611 31.823 0.137 0.000 0.880 279 V HN 1.561 nan 8.190 nan 0.000 0.443 280 G N 1.340 110.057 108.800 -0.137 0.000 2.201 280 G HA2 -0.289 3.671 3.960 0.000 0.000 0.212 280 G HA3 -0.289 3.671 3.960 0.000 0.000 0.212 280 G C 0.963 175.481 174.900 -0.637 0.000 0.994 280 G CA 0.883 45.642 45.100 -0.567 0.000 0.644 280 G HN 1.071 nan 8.290 nan 0.000 0.508 281 T N -1.300 113.173 114.554 -0.135 0.000 3.055 281 T HA 0.383 4.733 4.350 0.000 0.000 0.265 281 T C 2.520 177.212 174.700 -0.013 0.000 1.111 281 T CA 1.828 63.955 62.100 0.045 0.000 1.118 281 T CB 0.003 68.965 68.868 0.156 0.000 0.909 281 T HN 2.223 nan 8.240 nan 0.000 0.501 282 G N 0.886 109.655 108.800 -0.053 0.000 2.159 282 G HA2 -0.222 3.738 3.960 0.000 0.000 0.256 282 G HA3 -0.222 3.738 3.960 0.000 0.000 0.256 282 G C -0.052 174.832 174.900 -0.026 0.000 0.977 282 G CA 0.047 45.126 45.100 -0.035 0.000 0.652 282 G HN 0.737 nan 8.290 nan 0.000 0.531 283 L N 0.697 121.913 121.223 -0.012 0.000 2.578 283 L HA 0.331 4.671 4.340 0.000 0.000 0.279 283 L C 1.174 178.020 176.870 -0.039 0.000 1.227 283 L CA 1.621 56.452 54.840 -0.014 0.000 0.900 283 L CB -0.114 41.947 42.059 0.003 0.000 1.144 283 L HN 0.403 nan 8.230 nan 0.000 0.496 284 N N 1.270 119.939 118.700 -0.052 0.000 2.948 284 N HA -0.190 4.550 4.740 0.000 0.000 0.239 284 N C 0.123 175.558 175.510 -0.124 0.000 0.954 284 N CA 1.322 54.327 53.050 -0.076 0.000 0.941 284 N CB -1.289 37.161 38.487 -0.063 0.000 1.101 284 N HN 0.772 nan 8.380 nan 0.000 0.579 285 T N -0.013 114.461 114.554 -0.134 0.000 2.952 285 T HA 0.487 4.838 4.350 0.000 0.000 0.286 285 T C -0.023 174.552 174.700 -0.210 0.000 1.024 285 T CA -0.514 61.458 62.100 -0.214 0.000 1.029 285 T CB 1.393 70.155 68.868 -0.177 0.000 1.094 285 T HN -0.034 nan 8.240 nan 0.000 0.515 286 R N 2.101 122.397 120.500 -0.340 0.000 2.459 286 R HA 0.405 4.745 4.340 0.000 0.000 0.281 286 R C -0.029 176.146 176.300 -0.209 0.000 1.050 286 R CA -0.554 55.326 56.100 -0.366 0.000 1.055 286 R CB 0.368 30.180 30.300 -0.813 0.000 1.045 286 R HN 0.640 nan 8.270 nan 0.000 0.495 287 I N 1.934 122.447 120.570 -0.094 0.000 2.668 287 I HA -0.069 4.101 4.170 0.000 0.000 0.285 287 I C 1.522 177.684 176.117 0.075 0.000 1.168 287 I CA 1.334 62.638 61.300 0.005 0.000 1.424 287 I CB 0.325 38.344 38.000 0.032 0.000 1.377 287 I HN 0.933 nan 8.210 nan 0.000 0.560 288 G N 5.207 114.068 108.800 0.102 0.000 2.258 288 G HA2 -0.354 3.606 3.960 0.000 0.000 0.233 288 G HA3 -0.354 3.606 3.960 0.000 0.000 0.233 288 G C 0.736 175.751 174.900 0.190 0.000 1.006 288 G CA 0.378 45.573 45.100 0.158 0.000 0.620 288 G HN 0.602 nan 8.290 nan 0.000 0.511 289 F N 2.390 122.349 119.950 0.015 0.000 2.091 289 F HA 0.104 4.631 4.527 0.000 0.000 0.299 289 F C 2.807 178.624 175.800 0.029 0.000 1.103 289 F CA 2.854 60.868 58.000 0.024 0.000 1.228 289 F CB -0.594 38.318 39.000 -0.147 0.000 0.984 289 F HN 0.429 nan 8.300 nan 0.000 0.477 290 A N -0.075 122.767 122.820 0.038 0.000 1.884 290 A HA -0.283 4.038 4.320 0.000 0.000 0.219 290 A C 2.019 179.530 177.584 -0.121 0.000 1.197 290 A CA 2.289 54.301 52.037 -0.041 0.000 0.637 290 A CB -0.997 18.018 19.000 0.025 0.000 0.827 290 A HN 0.508 nan 8.150 nan 0.000 0.450 291 E N -0.362 119.800 120.200 -0.064 0.000 2.072 291 E HA -0.078 4.272 4.350 0.000 0.000 0.190 291 E C 2.101 178.652 176.600 -0.082 0.000 0.982 291 E CA 1.406 57.778 56.400 -0.047 0.000 0.803 291 E CB -0.131 29.566 29.700 -0.005 0.000 0.755 291 E HN 0.632 nan 8.360 nan 0.000 0.453 292 K N 0.113 120.452 120.400 -0.102 0.000 2.097 292 K HA -0.046 4.274 4.320 0.000 0.000 0.205 292 K C 2.154 178.637 176.600 -0.196 0.000 1.050 292 K CA 0.793 57.017 56.287 -0.104 0.000 0.938 292 K CB -0.193 32.284 32.500 -0.039 0.000 0.718 292 K HN 0.003 nan 8.250 nan 0.000 0.442 293 V N 1.240 120.922 119.914 -0.388 0.000 2.358 293 V HA -0.239 3.882 4.120 0.000 0.000 0.246 293 V C 2.154 178.111 176.094 -0.229 0.000 1.047 293 V CA 2.033 64.082 62.300 -0.418 0.000 1.035 293 V CB -0.323 31.041 31.823 -0.765 0.000 0.658 293 V HN 0.358 nan 8.190 nan 0.000 0.452 294 A N -0.003 122.713 122.820 -0.173 0.000 1.873 294 A HA -0.182 4.139 4.320 0.000 0.000 0.218 294 A C 2.436 180.005 177.584 -0.024 0.000 1.193 294 A CA 2.557 54.551 52.037 -0.071 0.000 0.629 294 A CB -1.175 17.815 19.000 -0.017 0.000 0.826 294 A HN 0.814 nan 8.150 nan 0.000 0.447 295 A N -0.587 122.209 122.820 -0.040 0.000 1.933 295 A HA -0.157 4.163 4.320 0.000 0.000 0.218 295 A C 2.078 179.648 177.584 -0.024 0.000 1.175 295 A CA 2.421 54.445 52.037 -0.022 0.000 0.628 295 A CB -0.395 18.587 19.000 -0.031 0.000 0.814 295 A HN 0.454 nan 8.150 nan 0.000 0.444 296 K N -0.057 120.311 120.400 -0.052 0.000 2.057 296 K HA -0.041 4.279 4.320 0.000 0.000 0.206 296 K C 1.678 178.257 176.600 -0.034 0.000 1.050 296 K CA 1.740 57.999 56.287 -0.045 0.000 0.935 296 K CB -0.704 31.758 32.500 -0.063 0.000 0.715 296 K HN 0.197 nan 8.250 nan 0.000 0.439 297 V N 1.019 120.899 119.914 -0.056 0.000 2.343 297 V HA -0.249 3.872 4.120 0.000 0.000 0.247 297 V C 2.358 178.507 176.094 0.090 0.000 1.051 297 V CA 1.964 64.228 62.300 -0.060 0.000 1.036 297 V CB -1.025 30.662 31.823 -0.227 0.000 0.654 297 V HN 0.464 nan 8.190 nan 0.000 0.451 298 A N 0.201 123.112 122.820 0.152 0.000 1.883 298 A HA -0.183 4.137 4.320 0.000 0.000 0.217 298 A C 2.432 180.052 177.584 0.059 0.000 1.186 298 A CA 2.408 54.546 52.037 0.168 0.000 0.624 298 A CB -0.921 18.124 19.000 0.076 0.000 0.822 298 A HN 0.596 nan 8.150 nan 0.000 0.444 299 A N -0.611 122.221 122.820 0.021 0.000 1.930 299 A HA 0.022 4.342 4.320 0.000 0.000 0.217 299 A C 2.123 179.710 177.584 0.004 0.000 1.175 299 A CA 1.428 53.464 52.037 -0.002 0.000 0.627 299 A CB -0.557 18.436 19.000 -0.012 0.000 0.815 299 A HN 0.475 nan 8.150 nan 0.000 0.443 300 L N -0.273 120.957 121.223 0.013 0.000 2.201 300 L HA -0.105 4.235 4.340 0.000 0.000 0.212 300 L C 2.616 179.502 176.870 0.027 0.000 1.105 300 L CA 1.662 56.509 54.840 0.011 0.000 0.775 300 L CB -0.339 41.720 42.059 0.000 0.000 0.913 300 L HN 0.657 nan 8.230 nan 0.000 0.440 301 T N -5.343 109.247 114.554 0.060 0.000 2.990 301 T HA 0.230 4.580 4.350 0.000 0.000 0.250 301 T C 1.467 176.178 174.700 0.018 0.000 1.041 301 T CA 0.418 62.566 62.100 0.080 0.000 1.010 301 T CB 0.624 69.627 68.868 0.225 0.000 1.003 301 T HN 0.314 nan 8.240 nan 0.000 0.499 302 G N 1.622 110.414 108.800 -0.013 0.000 2.198 302 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 302 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 302 G C -0.182 174.614 174.900 -0.173 0.000 1.025 302 G CA 0.519 45.572 45.100 -0.078 0.000 0.769 302 G HN 0.656 nan 8.290 nan 0.000 0.507 303 L N -0.115 120.984 121.223 -0.207 0.000 2.354 303 L HA 0.513 4.853 4.340 0.000 0.000 0.269 303 L C -1.714 174.802 176.870 -0.591 0.000 1.005 303 L CA -2.556 51.994 54.840 -0.483 0.000 0.819 303 L CB 2.434 44.152 42.059 -0.569 0.000 1.311 303 L HN -0.136 nan 8.230 nan 0.000 0.423 304 P HA 0.071 nan 4.420 nan 0.000 0.228 304 P C -0.492 176.477 177.300 -0.551 0.000 1.748 304 P CA -0.168 62.529 63.100 -0.671 0.000 0.909 304 P CB -0.571 30.700 31.700 -0.715 0.000 1.882 305 F N 1.283 121.136 119.950 -0.162 0.000 2.518 305 F HA 0.157 4.684 4.527 0.000 0.000 0.359 305 F C 1.433 177.220 175.800 -0.023 0.000 1.118 305 F CA 0.128 58.129 58.000 0.002 0.000 1.287 305 F CB 0.467 39.481 39.000 0.024 0.000 1.132 305 F HN 0.002 nan 8.300 nan 0.000 0.587 306 V N -0.783 119.259 119.914 0.213 0.000 3.114 306 V HA 0.546 4.666 4.120 0.000 0.000 0.308 306 V C -0.240 175.919 176.094 0.110 0.000 1.168 306 V CA -0.985 61.379 62.300 0.107 0.000 1.015 306 V CB 1.287 33.149 31.823 0.065 0.000 1.050 306 V HN 0.669 nan 8.190 nan 0.000 0.433 307 T N 2.376 116.964 114.554 0.056 0.000 2.940 307 T HA 0.507 4.857 4.350 0.000 0.000 0.309 307 T C 0.548 175.282 174.700 0.057 0.000 1.056 307 T CA 0.633 62.757 62.100 0.041 0.000 1.137 307 T CB 0.454 69.329 68.868 0.010 0.000 0.976 307 T HN 1.733 nan 8.240 nan 0.000 0.547 308 A N 6.857 129.710 122.820 0.055 0.000 2.492 308 A HA 0.360 4.680 4.320 0.000 0.000 0.254 308 A C -1.021 176.587 177.584 0.040 0.000 1.091 308 A CA -1.136 50.937 52.037 0.060 0.000 0.768 308 A CB 0.034 19.065 19.000 0.051 0.000 1.028 308 A HN 0.697 nan 8.150 nan 0.000 0.498 309 P HA -0.069 nan 4.420 nan 0.000 0.223 309 P C 0.108 177.442 177.300 0.058 0.000 1.151 309 P CA 1.024 64.153 63.100 0.049 0.000 0.787 309 P CB 0.187 31.918 31.700 0.052 0.000 0.788 310 N N 0.181 118.918 118.700 0.061 0.000 2.573 310 N HA 0.078 4.818 4.740 0.000 0.000 0.262 310 N C 0.723 176.239 175.510 0.011 0.000 1.029 310 N CA -0.310 52.794 53.050 0.091 0.000 0.882 310 N CB 1.018 39.591 38.487 0.143 0.000 1.204 310 N HN -0.309 nan 8.380 nan 0.000 0.519 311 K N 2.372 122.678 120.400 -0.157 0.000 2.283 311 K HA -0.006 4.315 4.320 0.000 0.000 0.202 311 K C 1.188 177.590 176.600 -0.331 0.000 1.048 311 K CA 0.942 57.055 56.287 -0.289 0.000 0.948 311 K CB -0.112 32.143 32.500 -0.408 0.000 0.742 311 K HN 0.470 nan 8.250 nan 0.000 0.458 312 F N 1.769 121.731 119.950 0.021 0.000 2.113 312 F HA -0.108 4.419 4.527 0.000 0.000 0.297 312 F C 2.547 178.347 175.800 -0.001 0.000 1.103 312 F CA 1.092 59.102 58.000 0.017 0.000 1.248 312 F CB -0.615 38.398 39.000 0.023 0.000 0.999 312 F HN 0.094 nan 8.300 nan 0.000 0.475 313 E N 1.202 121.499 120.200 0.162 0.000 2.077 313 E HA -0.215 4.136 4.350 0.000 0.000 0.193 313 E C 2.286 178.885 176.600 -0.003 0.000 0.989 313 E CA 1.266 57.708 56.400 0.070 0.000 0.800 313 E CB -0.284 29.462 29.700 0.076 0.000 0.746 313 E HN 0.323 nan 8.360 nan 0.000 0.452 314 A N 0.766 123.583 122.820 -0.005 0.000 1.972 314 A HA -0.087 4.233 4.320 0.000 0.000 0.219 314 A C 2.329 179.865 177.584 -0.080 0.000 1.169 314 A CA 1.024 53.047 52.037 -0.023 0.000 0.635 314 A CB -0.330 18.669 19.000 -0.002 0.000 0.810 314 A HN 0.301 nan 8.150 nan 0.000 0.446 315 L N -1.863 119.316 121.223 -0.073 0.000 2.316 315 L HA 0.104 4.445 4.340 0.000 0.000 0.207 315 L C 2.773 179.583 176.870 -0.100 0.000 1.070 315 L CA 0.747 55.556 54.840 -0.053 0.000 0.820 315 L CB -0.231 41.822 42.059 -0.009 0.000 0.992 315 L HN 0.354 nan 8.230 nan 0.000 0.466 316 A N -0.062 122.715 122.820 -0.072 0.000 2.123 316 A HA 0.467 4.787 4.320 0.000 0.000 0.214 316 A C 0.979 178.472 177.584 -0.151 0.000 1.152 316 A CA 0.913 52.920 52.037 -0.050 0.000 0.728 316 A CB -0.164 18.856 19.000 0.033 0.000 0.814 316 A HN 0.313 nan 8.150 nan 0.000 0.464 317 A N -1.428 121.223 122.820 -0.282 0.000 2.587 317 A HA 0.641 4.961 4.320 0.000 0.000 0.293 317 A C -0.975 176.257 177.584 -0.586 0.000 1.087 317 A CA -0.568 51.286 52.037 -0.305 0.000 0.692 317 A CB 0.602 19.523 19.000 -0.132 0.000 1.291 317 A HN 0.271 nan 8.150 nan 0.000 0.407 318 H N 1.269 120.361 119.070 0.036 0.000 2.500 318 H HA 0.164 4.720 4.556 0.000 0.000 0.243 318 H C -0.360 175.009 175.328 0.069 0.000 1.318 318 H CA -0.359 55.731 56.048 0.071 0.000 1.077 318 H CB 0.404 30.212 29.762 0.077 0.000 1.748 318 H HN 0.693 nan 8.280 nan 0.000 0.556 319 D N 0.991 121.444 120.400 0.089 0.000 2.218 319 D HA -0.097 4.544 4.640 0.000 0.000 0.204 319 D C 2.070 178.419 176.300 0.081 0.000 0.976 319 D CA 0.899 54.937 54.000 0.063 0.000 0.853 319 D CB 0.250 41.067 40.800 0.029 0.000 0.939 319 D HN 0.464 nan 8.370 nan 0.000 0.481 320 A N 0.568 123.460 122.820 0.120 0.000 1.898 320 A HA -0.084 4.236 4.320 0.000 0.000 0.216 320 A C 2.334 179.940 177.584 0.037 0.000 1.181 320 A CA 0.684 52.752 52.037 0.051 0.000 0.620 320 A CB -0.652 18.345 19.000 -0.005 0.000 0.819 320 A HN 0.197 nan 8.150 nan 0.000 0.442 321 L N -0.382 120.914 121.223 0.122 0.000 2.083 321 L HA -0.161 4.179 4.340 0.000 0.000 0.209 321 L C 2.503 179.424 176.870 0.085 0.000 1.083 321 L CA 1.053 55.950 54.840 0.095 0.000 0.752 321 L CB -0.582 41.559 42.059 0.137 0.000 0.899 321 L HN 0.256 nan 8.230 nan 0.000 0.433 322 V N -0.066 119.901 119.914 0.089 0.000 2.343 322 V HA -0.297 3.823 4.120 0.000 0.000 0.247 322 V C 2.462 178.631 176.094 0.124 0.000 1.051 322 V CA 2.013 64.364 62.300 0.086 0.000 1.036 322 V CB -0.523 31.323 31.823 0.038 0.000 0.654 322 V HN 0.519 nan 8.190 nan 0.000 0.451 323 E N 0.101 120.341 120.200 0.068 0.000 2.038 323 E HA -0.288 4.062 4.350 0.000 0.000 0.195 323 E C 2.199 178.806 176.600 0.012 0.000 1.000 323 E CA 1.823 58.245 56.400 0.035 0.000 0.803 323 E CB -0.199 29.503 29.700 0.003 0.000 0.750 323 E HN 0.417 nan 8.360 nan 0.000 0.448 324 L N 0.723 121.943 121.223 -0.006 0.000 2.017 324 L HA -0.144 4.196 4.340 0.000 0.000 0.208 324 L C 2.486 179.352 176.870 -0.006 0.000 1.073 324 L CA 2.181 57.000 54.840 -0.035 0.000 0.745 324 L CB -0.953 41.068 42.059 -0.064 0.000 0.894 324 L HN 0.104 nan 8.230 nan 0.000 0.432 325 S N -0.589 115.150 115.700 0.065 0.000 2.387 325 S HA -0.172 4.298 4.470 0.000 0.000 0.230 325 S C 2.019 176.594 174.600 -0.042 0.000 1.035 325 S CA 1.328 59.608 58.200 0.132 0.000 1.014 325 S CB -0.873 62.534 63.200 0.344 0.000 0.836 325 S HN 0.709 nan 8.310 nan 0.000 0.466 326 G N 0.552 109.325 108.800 -0.044 0.000 2.418 326 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 326 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 326 G C 1.622 176.403 174.900 -0.199 0.000 1.158 326 G CA 0.978 45.924 45.100 -0.256 0.000 0.771 326 G HN 0.664 nan 8.290 nan 0.000 0.545 327 A N 0.493 123.247 122.820 -0.110 0.000 1.930 327 A HA 0.104 4.424 4.320 0.000 0.000 0.217 327 A C 2.448 179.973 177.584 -0.098 0.000 1.175 327 A CA 1.647 53.629 52.037 -0.092 0.000 0.627 327 A CB -0.306 18.649 19.000 -0.075 0.000 0.815 327 A HN 0.384 nan 8.150 nan 0.000 0.443 328 M N -0.934 118.606 119.600 -0.099 0.000 2.254 328 M HA -0.116 4.365 4.480 0.000 0.000 0.265 328 M C 2.072 178.306 176.300 -0.110 0.000 1.066 328 M CA 1.628 56.877 55.300 -0.086 0.000 1.123 328 M CB -0.448 32.118 32.600 -0.057 0.000 1.388 328 M HN 0.593 nan 8.290 nan 0.000 0.425 329 N N 0.158 118.747 118.700 -0.185 0.000 2.084 329 N HA -0.139 4.601 4.740 0.000 0.000 0.190 329 N C 1.406 176.830 175.510 -0.143 0.000 1.030 329 N CA 2.081 55.002 53.050 -0.216 0.000 0.849 329 N CB -0.039 38.155 38.487 -0.488 0.000 1.012 329 N HN 0.166 nan 8.380 nan 0.000 0.423 330 T N -1.005 113.470 114.554 -0.131 0.000 2.708 330 T HA -0.111 4.239 4.350 0.000 0.000 0.266 330 T C 1.744 176.412 174.700 -0.054 0.000 1.037 330 T CA 1.799 63.852 62.100 -0.078 0.000 1.146 330 T CB -0.800 68.030 68.868 -0.063 0.000 0.865 330 T HN 0.322 nan 8.240 nan 0.000 0.435 331 T N 2.116 116.636 114.554 -0.056 0.000 2.720 331 T HA -0.097 4.254 4.350 0.000 0.000 0.268 331 T C 2.385 177.053 174.700 -0.053 0.000 1.037 331 T CA 1.249 63.325 62.100 -0.041 0.000 1.144 331 T CB -0.586 68.255 68.868 -0.044 0.000 0.864 331 T HN 0.454 nan 8.240 nan 0.000 0.444 332 A N 0.466 123.246 122.820 -0.066 0.000 1.933 332 A HA -0.126 4.195 4.320 0.000 0.000 0.218 332 A C 2.708 180.251 177.584 -0.067 0.000 1.175 332 A CA 1.505 53.499 52.037 -0.071 0.000 0.628 332 A CB -1.282 17.677 19.000 -0.068 0.000 0.814 332 A HN 0.641 nan 8.150 nan 0.000 0.444 333 C N -0.841 118.424 119.300 -0.058 0.000 2.446 333 C HA -0.047 4.413 4.460 0.000 0.000 0.277 333 C C 3.276 178.239 174.990 -0.046 0.000 1.275 333 C CA 1.260 60.249 59.018 -0.048 0.000 1.727 333 C CB -1.204 26.513 27.740 -0.039 0.000 2.010 333 C HN 0.626 nan 8.230 nan 0.000 0.486 334 S N 1.202 116.879 115.700 -0.037 0.000 2.348 334 S HA -0.088 4.383 4.470 0.000 0.000 0.221 334 S C 1.721 176.282 174.600 -0.065 0.000 1.033 334 S CA 1.315 59.498 58.200 -0.027 0.000 1.010 334 S CB -0.406 62.794 63.200 -0.000 0.000 0.891 334 S HN 0.557 nan 8.310 nan 0.000 0.442 335 L N 0.416 121.588 121.223 -0.085 0.000 2.141 335 L HA -0.079 4.262 4.340 0.000 0.000 0.209 335 L C 2.504 179.261 176.870 -0.187 0.000 1.094 335 L CA 0.901 55.655 54.840 -0.144 0.000 0.763 335 L CB -0.470 41.504 42.059 -0.141 0.000 0.908 335 L HN 0.336 nan 8.230 nan 0.000 0.437 336 M N 0.734 120.253 119.600 -0.136 0.000 2.086 336 M HA -0.225 4.255 4.480 0.000 0.000 0.261 336 M C 2.214 178.441 176.300 -0.122 0.000 1.067 336 M CA 1.883 57.109 55.300 -0.123 0.000 1.116 336 M CB -0.191 32.362 32.600 -0.080 0.000 1.348 336 M HN -0.053 nan 8.290 nan 0.000 0.407 337 K N 0.313 120.649 120.400 -0.106 0.000 2.026 337 K HA -0.075 4.246 4.320 0.000 0.000 0.208 337 K C 1.602 178.087 176.600 -0.192 0.000 1.048 337 K CA 2.056 58.282 56.287 -0.102 0.000 0.929 337 K CB -0.757 31.713 32.500 -0.051 0.000 0.713 337 K HN 0.529 nan 8.250 nan 0.000 0.439 338 I N 0.570 120.968 120.570 -0.287 0.000 2.179 338 I HA -0.251 3.919 4.170 0.000 0.000 0.242 338 I C 2.371 178.240 176.117 -0.413 0.000 1.088 338 I CA 1.411 62.367 61.300 -0.574 0.000 1.357 338 I CB -0.442 37.285 38.000 -0.454 0.000 1.051 338 I HN 0.303 nan 8.210 nan 0.000 0.409 339 A N 0.464 123.086 122.820 -0.331 0.000 1.930 339 A HA -0.228 4.092 4.320 0.000 0.000 0.217 339 A C 2.057 179.572 177.584 -0.116 0.000 1.175 339 A CA 2.180 54.025 52.037 -0.320 0.000 0.627 339 A CB -0.814 17.813 19.000 -0.621 0.000 0.815 339 A HN 0.462 nan 8.150 nan 0.000 0.443 340 N N -0.011 118.639 118.700 -0.083 0.000 2.188 340 N HA -0.128 4.613 4.740 0.000 0.000 0.184 340 N C 1.198 176.801 175.510 0.155 0.000 1.018 340 N CA 1.536 54.627 53.050 0.069 0.000 0.858 340 N CB -0.223 38.303 38.487 0.065 0.000 0.989 340 N HN 0.362 nan 8.380 nan 0.000 0.426 341 D N 0.133 120.539 120.400 0.011 0.000 2.106 341 D HA -0.124 4.516 4.640 0.000 0.000 0.191 341 D C 1.878 178.242 176.300 0.108 0.000 0.997 341 D CA 1.020 55.046 54.000 0.042 0.000 0.834 341 D CB -0.270 40.507 40.800 -0.038 0.000 0.956 341 D HN 0.348 nan 8.370 nan 0.000 0.448 342 I N 0.285 120.871 120.570 0.026 0.000 2.286 342 I HA -0.215 3.955 4.170 0.000 0.000 0.248 342 I C 2.573 178.775 176.117 0.143 0.000 1.115 342 I CA 0.655 62.022 61.300 0.111 0.000 1.392 342 I CB -0.149 37.933 38.000 0.138 0.000 1.065 342 I HN -0.015 nan 8.210 nan 0.000 0.418 343 R N 0.983 121.558 120.500 0.125 0.000 2.094 343 R HA -0.216 4.124 4.340 0.000 0.000 0.239 343 R C 2.374 178.671 176.300 -0.004 0.000 1.137 343 R CA 2.092 58.220 56.100 0.047 0.000 0.943 343 R CB -0.440 29.865 30.300 0.009 0.000 0.850 343 R HN 0.201 nan 8.270 nan 0.000 0.433 344 F N 0.834 120.801 119.950 0.029 0.000 2.146 344 F HA -0.107 4.420 4.527 0.000 0.000 0.298 344 F C 2.303 178.129 175.800 0.044 0.000 1.096 344 F CA 0.981 59.000 58.000 0.031 0.000 1.275 344 F CB -0.211 38.804 39.000 0.025 0.000 1.008 344 F HN 0.012 nan 8.300 nan 0.000 0.480 345 L N -0.795 120.569 121.223 0.235 0.000 2.265 345 L HA -0.122 4.218 4.340 0.000 0.000 0.215 345 L C 2.417 179.358 176.870 0.117 0.000 1.117 345 L CA 1.180 56.123 54.840 0.171 0.000 0.782 345 L CB -1.014 41.163 42.059 0.196 0.000 0.914 345 L HN 0.228 nan 8.230 nan 0.000 0.441 346 G N -0.840 108.018 108.800 0.097 0.000 3.042 346 G HA2 -0.046 3.914 3.960 0.000 0.000 0.212 346 G HA3 -0.046 3.914 3.960 0.000 0.000 0.212 346 G C 0.723 175.635 174.900 0.021 0.000 1.166 346 G CA 0.305 45.439 45.100 0.057 0.000 0.767 346 G HN 0.394 nan 8.290 nan 0.000 0.546 347 S N -0.460 115.246 115.700 0.010 0.000 2.572 347 S HA 0.644 5.114 4.470 0.000 0.000 0.279 347 S C 0.752 175.350 174.600 -0.003 0.000 1.341 347 S CA 0.474 58.657 58.200 -0.028 0.000 1.043 347 S CB 1.687 64.845 63.200 -0.071 0.000 0.887 347 S HN 1.354 nan 8.310 nan 0.000 0.516 348 G N 2.073 110.864 108.800 -0.016 0.000 2.113 348 G HA2 0.023 3.984 3.960 0.000 0.000 0.082 348 G HA3 0.023 3.984 3.960 0.000 0.000 0.082 348 G C -1.996 172.898 174.900 -0.009 0.000 1.155 348 G CA -0.129 44.968 45.100 -0.005 0.000 1.241 348 G HN 0.710 nan 8.290 nan 0.000 0.453 349 P HA 0.180 nan 4.420 nan 0.000 0.233 349 P C 1.356 178.658 177.300 0.003 0.000 1.167 349 P CA 0.754 63.855 63.100 0.000 0.000 0.770 349 P CB 0.238 31.938 31.700 -0.000 0.000 0.837 350 R N -0.793 119.709 120.500 0.004 0.000 2.225 350 R HA 0.223 4.564 4.340 0.000 0.000 0.194 350 R C 1.082 177.389 176.300 0.011 0.000 0.949 350 R CA 0.412 56.516 56.100 0.006 0.000 1.088 350 R CB 0.236 30.538 30.300 0.004 0.000 1.106 350 R HN -0.038 nan 8.270 nan 0.000 0.566 351 S N 0.352 116.058 115.700 0.011 0.000 2.562 351 S HA 0.313 4.783 4.470 0.000 0.000 0.246 351 S C 0.121 174.735 174.600 0.023 0.000 1.056 351 S CA -0.425 57.785 58.200 0.016 0.000 1.042 351 S CB 1.458 64.666 63.200 0.013 0.000 0.822 351 S HN 0.416 nan 8.310 nan 0.000 0.465 352 G N 0.574 109.389 108.800 0.025 0.000 3.234 352 G HA2 0.538 4.498 3.960 0.000 0.000 0.159 352 G HA3 0.538 4.498 3.960 0.000 0.000 0.159 352 G C 0.507 175.439 174.900 0.054 0.000 1.175 352 G CA -0.555 44.570 45.100 0.042 0.000 0.900 352 G HN 0.252 nan 8.290 nan 0.000 0.621 353 L N 0.047 121.313 121.223 0.073 0.000 2.102 353 L HA 0.216 4.556 4.340 0.000 0.000 0.202 353 L C 2.253 179.153 176.870 0.051 0.000 1.076 353 L CA 1.104 55.989 54.840 0.075 0.000 0.761 353 L CB -0.568 41.559 42.059 0.113 0.000 0.921 353 L HN 0.887 nan 8.230 nan 0.000 0.444 354 G N 0.243 109.070 108.800 0.045 0.000 2.153 354 G HA2 -0.285 3.676 3.960 0.000 0.000 0.252 354 G HA3 -0.285 3.676 3.960 0.000 0.000 0.252 354 G C 0.701 175.610 174.900 0.014 0.000 0.994 354 G CA 0.667 45.782 45.100 0.025 0.000 0.698 354 G HN 0.480 nan 8.290 nan 0.000 0.521 355 E N -0.869 119.345 120.200 0.024 0.000 2.158 355 E HA 0.159 4.509 4.350 0.000 0.000 0.191 355 E C 1.163 177.741 176.600 -0.037 0.000 0.982 355 E CA 0.471 56.868 56.400 -0.006 0.000 0.823 355 E CB 0.229 29.938 29.700 0.015 0.000 0.766 355 E HN 0.553 nan 8.360 nan 0.000 0.468 356 L N 1.525 122.753 121.223 0.007 0.000 2.334 356 L HA 0.444 4.784 4.340 0.000 0.000 0.276 356 L C -0.354 176.527 176.870 0.018 0.000 1.014 356 L CA -0.695 54.152 54.840 0.011 0.000 0.815 356 L CB 1.867 43.987 42.059 0.102 0.000 1.268 356 L HN -0.046 nan 8.230 nan 0.000 0.428 357 I N 4.257 124.834 120.570 0.011 0.000 2.330 357 I HA 0.313 4.483 4.170 0.000 0.000 0.286 357 I C -0.329 175.809 176.117 0.035 0.000 1.025 357 I CA -0.281 61.029 61.300 0.017 0.000 1.197 357 I CB 1.030 39.033 38.000 0.005 0.000 1.358 357 I HN 0.320 nan 8.210 nan 0.000 0.467 358 L N 7.619 128.864 121.223 0.036 0.000 2.334 358 L HA 0.472 4.812 4.340 0.000 0.000 0.277 358 L C -2.124 174.758 176.870 0.021 0.000 1.075 358 L CA -1.960 52.902 54.840 0.037 0.000 0.804 358 L CB 0.572 42.657 42.059 0.044 0.000 1.174 358 L HN 0.255 nan 8.230 nan 0.000 0.438 359 P HA 0.007 nan 4.420 nan 0.000 0.264 359 P C -1.011 176.294 177.300 0.009 0.000 1.183 359 P CA 0.117 63.221 63.100 0.007 0.000 0.763 359 P CB 0.350 32.048 31.700 -0.003 0.000 0.807 360 E N 2.640 122.845 120.200 0.008 0.000 2.089 360 E HA 0.138 4.488 4.350 0.000 0.000 0.284 360 E C 0.418 177.023 176.600 0.008 0.000 1.023 360 E CA -0.391 56.015 56.400 0.009 0.000 0.819 360 E CB 0.473 30.177 29.700 0.007 0.000 1.076 360 E HN 0.350 nan 8.360 nan 0.000 0.396 361 N N 2.524 121.230 118.700 0.011 0.000 2.368 361 N HA -0.023 4.718 4.740 0.000 0.000 0.178 361 N C -0.041 175.476 175.510 0.011 0.000 1.076 361 N CA 0.509 53.566 53.050 0.011 0.000 0.889 361 N CB 0.593 39.089 38.487 0.015 0.000 1.040 361 N HN 0.584 nan 8.380 nan 0.000 0.463 362 E N 0.125 120.332 120.200 0.011 0.000 2.416 362 E HA 0.344 4.694 4.350 0.000 0.000 0.280 362 E C -3.166 173.439 176.600 0.008 0.000 1.055 362 E CA -1.419 54.986 56.400 0.010 0.000 0.825 362 E CB 1.247 30.954 29.700 0.012 0.000 1.312 362 E HN -0.231 nan 8.360 nan 0.000 0.452 363 P HA 0.262 nan 4.420 nan 0.000 0.274 363 P C 0.541 177.844 177.300 0.004 0.000 1.231 363 P CA -0.014 63.089 63.100 0.005 0.000 0.790 363 P CB 0.842 32.545 31.700 0.004 0.000 0.951 364 G N -0.188 108.614 108.800 0.002 0.000 2.796 364 G HA2 0.125 4.085 3.960 0.000 0.000 0.210 364 G HA3 0.125 4.085 3.960 0.000 0.000 0.210 364 G C 0.304 175.204 174.900 -0.000 0.000 1.146 364 G CA 0.240 45.340 45.100 0.000 0.000 0.779 364 G HN 0.670 nan 8.290 nan 0.000 0.535 365 S N -2.023 113.677 115.700 0.000 0.000 2.535 365 S HA 0.560 5.030 4.470 0.000 0.000 0.272 365 S C 0.989 175.590 174.600 0.001 0.000 1.149 365 S CA 0.519 58.719 58.200 0.000 0.000 0.888 365 S CB 1.117 64.316 63.200 -0.001 0.000 1.110 365 S HN 0.324 nan 8.310 nan 0.000 0.463 366 S N 3.161 118.862 115.700 0.002 0.000 2.436 366 S HA 0.225 4.695 4.470 0.000 0.000 0.228 366 S C 1.402 176.003 174.600 0.002 0.000 1.014 366 S CA 0.856 59.058 58.200 0.002 0.000 0.950 366 S CB -0.411 62.791 63.200 0.003 0.000 0.784 366 S HN 0.686 nan 8.310 nan 0.000 0.504 367 I N -0.102 120.468 120.570 0.001 0.000 2.685 367 I HA 0.135 4.305 4.170 0.000 0.000 0.251 367 I C 0.436 176.553 176.117 0.000 0.000 1.102 367 I CA 0.371 61.671 61.300 0.001 0.000 1.442 367 I CB 0.010 38.011 38.000 0.001 0.000 1.194 367 I HN 0.181 nan 8.210 nan 0.000 0.448 368 M N 3.603 123.202 119.600 -0.000 0.000 2.264 368 M HA 0.228 4.708 4.480 0.000 0.000 0.340 368 M C -2.347 173.953 176.300 -0.001 0.000 1.420 368 M CA -1.552 53.748 55.300 -0.001 0.000 1.254 368 M CB 0.112 32.711 32.600 -0.002 0.000 1.575 368 M HN -0.211 nan 8.290 nan 0.000 0.452 369 P HA 0.181 nan 4.420 nan 0.000 0.275 369 P C 0.768 178.068 177.300 0.000 0.000 1.276 369 P CA 0.542 63.642 63.100 0.000 0.000 0.782 369 P CB 0.618 32.318 31.700 0.001 0.000 0.851 370 G N 2.288 111.088 108.800 0.000 0.000 2.176 370 G HA2 -0.247 3.714 3.960 0.000 0.000 0.232 370 G HA3 -0.247 3.714 3.960 0.000 0.000 0.232 370 G C 0.263 175.163 174.900 -0.000 0.000 0.986 370 G CA -0.421 44.679 45.100 0.000 0.000 0.643 370 G HN 0.596 nan 8.290 nan 0.000 0.522 371 K N 0.571 120.971 120.400 -0.001 0.000 2.401 371 K HA 0.481 4.801 4.320 0.000 0.000 0.278 371 K C -0.059 176.539 176.600 -0.002 0.000 1.018 371 K CA 0.022 56.307 56.287 -0.003 0.000 0.981 371 K CB 0.652 33.149 32.500 -0.005 0.000 0.933 371 K HN 0.081 nan 8.250 nan 0.000 0.477 372 V N 4.592 124.504 119.914 -0.003 0.000 2.656 372 V HA 0.316 4.437 4.120 0.000 0.000 0.307 372 V C -0.634 175.457 176.094 -0.005 0.000 1.051 372 V CA -1.124 61.175 62.300 -0.001 0.000 0.893 372 V CB 1.969 33.793 31.823 0.002 0.000 0.999 372 V HN 0.841 nan 8.190 nan 0.000 0.426 373 N N 4.146 122.844 118.700 -0.004 0.000 2.404 373 N HA 0.542 5.282 4.740 0.000 0.000 0.297 373 N C -2.665 172.845 175.510 0.001 0.000 1.163 373 N CA -1.582 51.462 53.050 -0.010 0.000 0.864 373 N CB 2.079 40.558 38.487 -0.014 0.000 1.247 373 N HN 0.391 nan 8.380 nan 0.000 0.510 374 P HA 0.103 nan 4.420 nan 0.000 0.231 374 P C 0.605 177.928 177.300 0.037 0.000 1.811 374 P CA -0.099 63.016 63.100 0.024 0.000 1.051 374 P CB -0.651 31.058 31.700 0.014 0.000 1.951 375 T N -2.222 112.355 114.554 0.038 0.000 2.985 375 T HA -0.122 4.228 4.350 0.000 0.000 0.266 375 T C 1.678 176.413 174.700 0.059 0.000 1.076 375 T CA 0.727 62.848 62.100 0.035 0.000 1.135 375 T CB -0.307 68.577 68.868 0.028 0.000 0.890 375 T HN 0.062 nan 8.240 nan 0.000 0.480 376 Q N 0.607 120.471 119.800 0.106 0.000 2.079 376 Q HA -0.019 4.321 4.340 0.000 0.000 0.200 376 Q C 2.771 178.881 176.000 0.184 0.000 0.974 376 Q CA 1.316 57.231 55.803 0.187 0.000 0.840 376 Q CB -1.074 27.826 28.738 0.271 0.000 0.898 376 Q HN 0.623 nan 8.270 nan 0.000 0.430 377 C N 1.212 120.625 119.300 0.189 0.000 2.403 377 C HA -0.157 4.303 4.460 0.000 0.000 0.277 377 C C 2.518 177.463 174.990 -0.075 0.000 1.248 377 C CA 0.947 59.971 59.018 0.012 0.000 1.762 377 C CB -0.881 26.899 27.740 0.067 0.000 2.014 377 C HN 0.558 nan 8.230 nan 0.000 0.486 378 E N 0.973 121.160 120.200 -0.022 0.000 2.047 378 E HA -0.107 4.243 4.350 0.000 0.000 0.191 378 E C 2.422 178.999 176.600 -0.039 0.000 0.987 378 E CA 1.297 57.678 56.400 -0.031 0.000 0.799 378 E CB -0.315 29.377 29.700 -0.013 0.000 0.752 378 E HN 0.653 nan 8.360 nan 0.000 0.449 379 A N 1.073 123.879 122.820 -0.023 0.000 1.902 379 A HA -0.221 4.099 4.320 0.000 0.000 0.217 379 A C 2.152 179.696 177.584 -0.067 0.000 1.181 379 A CA 1.709 53.732 52.037 -0.024 0.000 0.623 379 A CB -0.452 18.551 19.000 0.005 0.000 0.818 379 A HN 0.228 nan 8.150 nan 0.000 0.443 380 M N 0.887 120.411 119.600 -0.127 0.000 2.086 380 M HA -0.122 4.358 4.480 0.000 0.000 0.261 380 M C 2.169 178.353 176.300 -0.193 0.000 1.067 380 M CA 2.777 57.943 55.300 -0.223 0.000 1.116 380 M CB -1.001 31.295 32.600 -0.506 0.000 1.348 380 M HN 0.541 nan 8.290 nan 0.000 0.407 381 T N -1.902 112.550 114.554 -0.171 0.000 2.867 381 T HA -0.099 4.251 4.350 0.000 0.000 0.268 381 T C 1.888 176.542 174.700 -0.075 0.000 1.057 381 T CA 1.525 63.553 62.100 -0.121 0.000 1.136 381 T CB -0.592 68.221 68.868 -0.092 0.000 0.874 381 T HN 0.468 nan 8.240 nan 0.000 0.466 382 M N 0.734 120.298 119.600 -0.060 0.000 2.086 382 M HA -0.046 4.435 4.480 0.000 0.000 0.261 382 M C 2.530 178.804 176.300 -0.044 0.000 1.067 382 M CA 1.280 56.558 55.300 -0.037 0.000 1.116 382 M CB -0.619 31.968 32.600 -0.021 0.000 1.348 382 M HN 0.168 nan 8.290 nan 0.000 0.407 383 V N 0.522 120.397 119.914 -0.064 0.000 2.332 383 V HA -0.282 3.838 4.120 0.000 0.000 0.248 383 V C 2.637 178.683 176.094 -0.080 0.000 1.055 383 V CA 2.050 64.301 62.300 -0.080 0.000 1.038 383 V CB -1.189 30.578 31.823 -0.092 0.000 0.651 383 V HN 0.528 nan 8.190 nan 0.000 0.450 384 A N -0.034 122.735 122.820 -0.084 0.000 1.883 384 A HA -0.167 4.153 4.320 0.000 0.000 0.217 384 A C 2.451 180.006 177.584 -0.049 0.000 1.186 384 A CA 2.239 54.230 52.037 -0.076 0.000 0.624 384 A CB -0.871 18.075 19.000 -0.091 0.000 0.822 384 A HN 0.591 nan 8.150 nan 0.000 0.444 385 A N -1.070 121.727 122.820 -0.037 0.000 1.908 385 A HA -0.236 4.085 4.320 0.000 0.000 0.218 385 A C 2.161 179.745 177.584 -0.000 0.000 1.181 385 A CA 2.251 54.279 52.037 -0.015 0.000 0.627 385 A CB -0.565 18.430 19.000 -0.009 0.000 0.818 385 A HN 0.545 nan 8.150 nan 0.000 0.445 386 Q N -0.145 119.651 119.800 -0.007 0.000 2.084 386 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 386 Q C 1.892 177.901 176.000 0.016 0.000 0.978 386 Q CA 2.130 57.940 55.803 0.012 0.000 0.844 386 Q CB -0.650 28.079 28.738 -0.015 0.000 0.898 386 Q HN 0.343 nan 8.270 nan 0.000 0.426 387 V N 0.313 120.216 119.914 -0.019 0.000 2.392 387 V HA -0.307 3.813 4.120 0.000 0.000 0.249 387 V C 2.232 178.349 176.094 0.038 0.000 1.059 387 V CA 2.087 64.383 62.300 -0.007 0.000 1.051 387 V CB -0.549 31.249 31.823 -0.041 0.000 0.658 387 V HN 0.446 nan 8.190 nan 0.000 0.455 388 M N 0.041 119.658 119.600 0.028 0.000 2.132 388 M HA -0.041 4.439 4.480 0.000 0.000 0.263 388 M C 2.305 178.662 176.300 0.095 0.000 1.065 388 M CA 2.059 57.391 55.300 0.053 0.000 1.122 388 M CB -0.860 31.755 32.600 0.024 0.000 1.365 388 M HN 0.452 nan 8.290 nan 0.000 0.411 389 G N 0.443 109.287 108.800 0.074 0.000 2.421 389 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 389 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 389 G C 1.267 176.227 174.900 0.100 0.000 1.171 389 G CA 0.945 46.092 45.100 0.078 0.000 0.775 389 G HN 0.352 nan 8.290 nan 0.000 0.543 390 N N 0.265 119.036 118.700 0.118 0.000 2.137 390 N HA -0.138 4.602 4.740 0.000 0.000 0.190 390 N C 1.831 177.422 175.510 0.136 0.000 1.017 390 N CA 1.466 54.599 53.050 0.139 0.000 0.859 390 N CB -0.576 38.000 38.487 0.148 0.000 1.002 390 N HN 0.556 nan 8.380 nan 0.000 0.428 391 H N 0.334 119.427 119.070 0.040 0.000 2.357 391 H HA 0.073 4.629 4.556 0.000 0.000 0.301 391 H C 1.830 177.173 175.328 0.026 0.000 1.082 391 H CA 1.174 57.238 56.048 0.027 0.000 1.342 391 H CB -0.198 29.572 29.762 0.012 0.000 1.389 391 H HN -0.060 nan 8.280 nan 0.000 0.511 392 V N 0.693 120.589 119.914 -0.030 0.000 2.343 392 V HA -0.252 3.868 4.120 0.000 0.000 0.247 392 V C 2.742 178.794 176.094 -0.070 0.000 1.051 392 V CA 1.614 63.864 62.300 -0.084 0.000 1.036 392 V CB -1.298 30.522 31.823 -0.004 0.000 0.654 392 V HN 0.679 nan 8.190 nan 0.000 0.451 393 A N -0.186 122.635 122.820 0.002 0.000 1.908 393 A HA -0.182 4.138 4.320 0.000 0.000 0.218 393 A C 2.401 179.992 177.584 0.012 0.000 1.181 393 A CA 2.225 54.286 52.037 0.039 0.000 0.627 393 A CB -0.703 18.360 19.000 0.106 0.000 0.818 393 A HN 0.347 nan 8.150 nan 0.000 0.445 394 V N -0.439 119.463 119.914 -0.019 0.000 2.358 394 V HA -0.214 3.906 4.120 0.000 0.000 0.246 394 V C 2.749 178.780 176.094 -0.104 0.000 1.047 394 V CA 2.439 64.724 62.300 -0.026 0.000 1.035 394 V CB -1.219 30.605 31.823 0.002 0.000 0.658 394 V HN 0.617 nan 8.190 nan 0.000 0.452 395 T N 0.081 114.502 114.554 -0.221 0.000 2.708 395 T HA -0.180 4.171 4.350 0.000 0.000 0.266 395 T C 1.969 176.564 174.700 -0.175 0.000 1.037 395 T CA 1.758 63.721 62.100 -0.228 0.000 1.146 395 T CB -0.291 68.393 68.868 -0.305 0.000 0.865 395 T HN 0.267 nan 8.240 nan 0.000 0.435 396 V N 1.457 121.278 119.914 -0.155 0.000 2.287 396 V HA -0.155 3.966 4.120 0.000 0.000 0.248 396 V C 2.874 178.768 176.094 -0.334 0.000 1.053 396 V CA 2.088 64.281 62.300 -0.178 0.000 1.027 396 V CB -1.439 30.322 31.823 -0.103 0.000 0.646 396 V HN 0.617 nan 8.190 nan 0.000 0.447 397 G N -0.053 108.577 108.800 -0.284 0.000 2.446 397 G HA2 -0.184 3.777 3.960 0.000 0.000 0.217 397 G HA3 -0.184 3.777 3.960 0.000 0.000 0.217 397 G C 1.641 176.313 174.900 -0.380 0.000 1.168 397 G CA 0.983 45.814 45.100 -0.449 0.000 0.771 397 G HN 0.603 nan 8.290 nan 0.000 0.551 398 G N 0.703 109.398 108.800 -0.176 0.000 2.422 398 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 398 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 398 G C 2.154 176.953 174.900 -0.168 0.000 1.146 398 G CA 1.850 46.887 45.100 -0.106 0.000 0.769 398 G HN 0.768 nan 8.290 nan 0.000 0.547 399 S N -0.073 115.496 115.700 -0.219 0.000 2.522 399 S HA 0.063 4.533 4.470 0.000 0.000 0.227 399 S C 1.502 175.944 174.600 -0.263 0.000 0.986 399 S CA 0.467 58.547 58.200 -0.200 0.000 0.929 399 S CB -0.029 63.068 63.200 -0.171 0.000 0.769 399 S HN 0.217 nan 8.310 nan 0.000 0.529 400 N N 2.029 120.476 118.700 -0.423 0.000 2.320 400 N HA 0.262 5.002 4.740 0.000 0.000 0.237 400 N C 0.471 175.651 175.510 -0.550 0.000 1.129 400 N CA 0.159 52.899 53.050 -0.516 0.000 0.854 400 N CB 0.571 38.539 38.487 -0.865 0.000 1.083 400 N HN 0.547 nan 8.380 nan 0.000 0.504 401 G N -0.186 108.385 108.800 -0.382 0.000 2.414 401 G HA2 0.027 3.987 3.960 0.000 0.000 0.236 401 G HA3 0.027 3.987 3.960 0.000 0.000 0.236 401 G C -0.720 173.894 174.900 -0.475 0.000 1.293 401 G CA 0.081 44.985 45.100 -0.327 0.000 0.869 401 G HN 0.433 nan 8.290 nan 0.000 0.556 402 H N 1.440 120.471 119.070 -0.064 0.000 2.708 402 H HA 0.420 4.976 4.556 0.000 0.000 0.320 402 H C 0.176 175.447 175.328 -0.096 0.000 0.991 402 H CA -0.807 55.087 56.048 -0.256 0.000 1.243 402 H CB 0.835 30.548 29.762 -0.083 0.000 1.446 402 H HN 0.519 nan 8.280 nan 0.000 0.502 403 F N 0.464 120.501 119.950 0.146 0.000 2.640 403 F HA -0.429 4.098 4.527 0.000 0.000 0.227 403 F C 1.774 177.628 175.800 0.091 0.000 1.481 403 F CA 1.373 59.432 58.000 0.099 0.000 1.964 403 F CB -0.913 38.143 39.000 0.094 0.000 0.564 403 F HN 0.454 nan 8.300 nan 0.000 0.224 404 E N 0.351 120.751 120.200 0.332 0.000 2.481 404 E HA 0.295 4.645 4.350 0.000 0.000 0.195 404 E C -0.250 176.445 176.600 0.158 0.000 1.047 404 E CA 0.552 57.085 56.400 0.222 0.000 0.867 404 E CB 0.072 29.894 29.700 0.203 0.000 0.858 404 E HN 0.294 nan 8.360 nan 0.000 0.513 405 L N 0.833 122.149 121.223 0.154 0.000 2.516 405 L HA 0.330 4.671 4.340 0.000 0.000 0.267 405 L C -1.334 175.596 176.870 0.099 0.000 0.957 405 L CA -0.530 54.379 54.840 0.114 0.000 0.860 405 L CB 1.734 43.868 42.059 0.126 0.000 1.265 405 L HN -0.171 nan 8.230 nan 0.000 0.403 406 N N 3.677 122.409 118.700 0.054 0.000 2.430 406 N HA 0.212 4.952 4.740 0.000 0.000 0.265 406 N C -0.145 175.477 175.510 0.187 0.000 1.100 406 N CA -0.020 53.082 53.050 0.088 0.000 0.961 406 N CB 1.449 39.955 38.487 0.032 0.000 1.075 406 N HN 0.488 nan 8.380 nan 0.000 0.478 407 V N 1.838 121.877 119.914 0.209 0.000 2.894 407 V HA 0.421 4.541 4.120 0.000 0.000 0.373 407 V C -0.277 175.787 176.094 -0.050 0.000 1.286 407 V CA -0.403 61.946 62.300 0.081 0.000 1.331 407 V CB -1.295 30.543 31.823 0.024 0.000 1.415 407 V HN 0.386 nan 8.190 nan 0.000 0.585 408 F N 0.253 120.226 119.950 0.038 0.000 2.791 408 F HA 0.480 5.007 4.527 0.000 0.000 0.308 408 F C 1.751 177.568 175.800 0.028 0.000 1.138 408 F CA -0.688 57.335 58.000 0.038 0.000 1.294 408 F CB 0.504 39.532 39.000 0.047 0.000 0.975 408 F HN 0.106 nan 8.300 nan 0.000 0.512 409 K N 0.503 120.968 120.400 0.110 0.000 2.026 409 K HA -0.099 4.221 4.320 0.000 0.000 0.208 409 K C -0.712 175.954 176.600 0.110 0.000 1.048 409 K CA 1.508 57.846 56.287 0.085 0.000 0.929 409 K CB -1.296 31.246 32.500 0.071 0.000 0.713 409 K HN 0.196 nan 8.250 nan 0.000 0.439 410 P HA -0.191 nan 4.420 nan 0.000 0.215 410 P C 1.485 178.736 177.300 -0.082 0.000 1.157 410 P CA 1.117 64.191 63.100 -0.042 0.000 0.868 410 P CB -0.018 31.481 31.700 -0.335 0.000 0.788 411 M N -1.288 118.242 119.600 -0.117 0.000 2.159 411 M HA -0.154 4.326 4.480 0.000 0.000 0.263 411 M C 1.830 178.172 176.300 0.069 0.000 1.063 411 M CA 2.033 57.303 55.300 -0.050 0.000 1.110 411 M CB -0.880 31.828 32.600 0.180 0.000 1.374 411 M HN -0.057 nan 8.290 nan 0.000 0.411 412 M N -0.590 119.073 119.600 0.104 0.000 2.099 412 M HA -0.191 4.289 4.480 0.000 0.000 0.262 412 M C 2.111 178.454 176.300 0.071 0.000 1.067 412 M CA 1.358 56.718 55.300 0.099 0.000 1.124 412 M CB -0.691 31.974 32.600 0.108 0.000 1.353 412 M HN 0.265 nan 8.290 nan 0.000 0.410 413 I N 0.504 121.108 120.570 0.057 0.000 2.353 413 I HA -0.206 3.964 4.170 0.000 0.000 0.248 413 I C 2.546 178.682 176.117 0.031 0.000 1.119 413 I CA 1.500 62.819 61.300 0.032 0.000 1.417 413 I CB -0.485 37.509 38.000 -0.011 0.000 1.078 413 I HN 0.087 nan 8.210 nan 0.000 0.421 414 K N 0.559 120.969 120.400 0.017 0.000 2.044 414 K HA -0.205 4.116 4.320 0.000 0.000 0.210 414 K C 2.013 178.656 176.600 0.072 0.000 1.049 414 K CA 2.114 58.403 56.287 0.002 0.000 0.927 414 K CB -0.943 31.509 32.500 -0.080 0.000 0.713 414 K HN 0.612 nan 8.250 nan 0.000 0.443 415 N N -0.005 118.754 118.700 0.098 0.000 2.142 415 N HA -0.082 4.658 4.740 0.000 0.000 0.186 415 N C 1.867 177.460 175.510 0.139 0.000 1.023 415 N CA 1.671 54.812 53.050 0.151 0.000 0.852 415 N CB -0.355 38.218 38.487 0.143 0.000 0.998 415 N HN 0.198 nan 8.380 nan 0.000 0.424 416 V N 2.113 122.085 119.914 0.097 0.000 2.343 416 V HA -0.180 3.940 4.120 0.000 0.000 0.247 416 V C 2.444 178.575 176.094 0.062 0.000 1.051 416 V CA 1.251 63.594 62.300 0.071 0.000 1.036 416 V CB -0.437 31.416 31.823 0.051 0.000 0.654 416 V HN 0.234 nan 8.190 nan 0.000 0.451 417 L N -1.000 120.264 121.223 0.069 0.000 2.093 417 L HA -0.176 4.164 4.340 0.000 0.000 0.208 417 L C 2.545 179.480 176.870 0.108 0.000 1.085 417 L CA 1.760 56.639 54.840 0.064 0.000 0.755 417 L CB -0.797 41.290 42.059 0.047 0.000 0.904 417 L HN 0.471 nan 8.230 nan 0.000 0.435 418 H N -0.388 118.697 119.070 0.025 0.000 2.293 418 H HA -0.166 4.390 4.556 0.000 0.000 0.300 418 H C 2.414 177.758 175.328 0.026 0.000 1.082 418 H CA 1.675 57.742 56.048 0.031 0.000 1.308 418 H CB 0.438 30.228 29.762 0.047 0.000 1.375 418 H HN 0.242 nan 8.280 nan 0.000 0.495 419 S N 0.255 115.952 115.700 -0.004 0.000 2.359 419 S HA -0.172 4.298 4.470 0.000 0.000 0.224 419 S C 2.380 176.945 174.600 -0.059 0.000 1.035 419 S CA 0.980 59.140 58.200 -0.067 0.000 1.018 419 S CB -0.366 62.832 63.200 -0.003 0.000 0.876 419 S HN 0.594 nan 8.310 nan 0.000 0.448 420 A N 1.680 124.488 122.820 -0.021 0.000 1.873 420 A HA -0.107 4.213 4.320 0.000 0.000 0.215 420 A C 2.057 179.627 177.584 -0.023 0.000 1.186 420 A CA 1.901 53.923 52.037 -0.024 0.000 0.616 420 A CB -0.558 18.433 19.000 -0.014 0.000 0.823 420 A HN 0.398 nan 8.150 nan 0.000 0.442 421 R N 0.012 120.508 120.500 -0.008 0.000 2.073 421 R HA -0.020 4.321 4.340 0.000 0.000 0.234 421 R C 1.930 178.214 176.300 -0.026 0.000 1.134 421 R CA 1.702 57.803 56.100 0.001 0.000 0.952 421 R CB -0.728 29.595 30.300 0.038 0.000 0.850 421 R HN 0.491 nan 8.270 nan 0.000 0.433 422 L N 0.055 121.229 121.223 -0.080 0.000 2.046 422 L HA -0.179 4.161 4.340 0.000 0.000 0.208 422 L C 2.413 179.241 176.870 -0.069 0.000 1.077 422 L CA 1.322 56.099 54.840 -0.104 0.000 0.747 422 L CB -0.504 41.425 42.059 -0.217 0.000 0.896 422 L HN 0.249 nan 8.230 nan 0.000 0.432 423 L N -0.592 120.590 121.223 -0.069 0.000 2.046 423 L HA -0.130 4.210 4.340 0.000 0.000 0.208 423 L C 2.692 179.547 176.870 -0.025 0.000 1.077 423 L CA 1.405 56.214 54.840 -0.052 0.000 0.747 423 L CB -1.137 40.889 42.059 -0.054 0.000 0.896 423 L HN 0.309 nan 8.230 nan 0.000 0.432 424 G N -0.267 108.522 108.800 -0.018 0.000 2.453 424 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 424 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 424 G C 1.113 176.021 174.900 0.014 0.000 1.201 424 G CA 1.006 46.106 45.100 -0.000 0.000 0.784 424 G HN 0.283 nan 8.290 nan 0.000 0.545 425 D N 0.905 121.312 120.400 0.011 0.000 2.117 425 D HA 0.000 4.641 4.640 0.000 0.000 0.197 425 D C 2.802 179.120 176.300 0.030 0.000 0.987 425 D CA 1.241 55.254 54.000 0.022 0.000 0.829 425 D CB -0.505 40.307 40.800 0.019 0.000 0.961 425 D HN 0.298 nan 8.370 nan 0.000 0.460 426 A N 0.336 123.165 122.820 0.015 0.000 1.933 426 A HA -0.146 4.174 4.320 0.000 0.000 0.218 426 A C 2.400 180.030 177.584 0.077 0.000 1.175 426 A CA 1.738 53.790 52.037 0.025 0.000 0.628 426 A CB -0.561 18.423 19.000 -0.026 0.000 0.814 426 A HN 0.148 nan 8.150 nan 0.000 0.444 427 S N -0.474 115.264 115.700 0.064 0.000 2.368 427 S HA -0.127 4.343 4.470 0.000 0.000 0.225 427 S C 1.893 176.567 174.600 0.124 0.000 1.030 427 S CA 1.471 59.737 58.200 0.109 0.000 0.999 427 S CB -0.398 62.843 63.200 0.068 0.000 0.844 427 S HN 0.366 nan 8.310 nan 0.000 0.459 428 V N 0.902 120.864 119.914 0.081 0.000 2.307 428 V HA -0.122 3.998 4.120 0.000 0.000 0.245 428 V C 2.533 178.671 176.094 0.073 0.000 1.045 428 V CA 1.891 64.230 62.300 0.065 0.000 1.024 428 V CB -0.859 30.991 31.823 0.045 0.000 0.651 428 V HN 0.514 nan 8.190 nan 0.000 0.449 429 S N -0.475 115.277 115.700 0.088 0.000 2.348 429 S HA -0.219 4.252 4.470 0.000 0.000 0.221 429 S C 1.955 176.631 174.600 0.127 0.000 1.033 429 S CA 1.852 60.106 58.200 0.090 0.000 1.010 429 S CB -0.474 62.778 63.200 0.087 0.000 0.891 429 S HN 0.511 nan 8.310 nan 0.000 0.442 430 F N 2.337 122.288 119.950 0.003 0.000 2.120 430 F HA -0.117 4.410 4.527 0.000 0.000 0.300 430 F C 2.424 178.232 175.800 0.013 0.000 1.095 430 F CA 2.119 60.121 58.000 0.002 0.000 1.249 430 F CB -1.183 37.811 39.000 -0.010 0.000 0.995 430 F HN 0.218 nan 8.300 nan 0.000 0.480 431 T N -0.074 114.474 114.554 -0.010 0.000 2.643 431 T HA -0.197 4.153 4.350 0.000 0.000 0.264 431 T C 1.820 176.467 174.700 -0.089 0.000 1.045 431 T CA 1.850 63.898 62.100 -0.087 0.000 1.155 431 T CB -0.363 68.508 68.868 0.005 0.000 0.863 431 T HN 0.347 nan 8.240 nan 0.000 0.420 432 E N 0.879 121.060 120.200 -0.031 0.000 2.106 432 E HA -0.043 4.307 4.350 0.000 0.000 0.192 432 E C 1.615 178.195 176.600 -0.033 0.000 0.984 432 E CA 0.727 57.113 56.400 -0.023 0.000 0.806 432 E CB 0.008 29.708 29.700 0.001 0.000 0.750 432 E HN 0.321 nan 8.360 nan 0.000 0.458 433 N N -1.018 117.662 118.700 -0.032 0.000 2.236 433 N HA 0.049 4.789 4.740 0.000 0.000 0.196 433 N C 0.714 176.194 175.510 -0.050 0.000 1.114 433 N CA 0.154 53.192 53.050 -0.021 0.000 0.859 433 N CB 0.825 39.321 38.487 0.015 0.000 0.982 433 N HN 0.120 nan 8.380 nan 0.000 0.493 434 C N -1.572 117.645 119.300 -0.138 0.000 3.095 434 C HA 0.225 4.685 4.460 0.000 0.000 0.350 434 C C 2.333 177.184 174.990 -0.233 0.000 2.039 434 C CA 0.092 58.989 59.018 -0.201 0.000 1.926 434 C CB -0.262 27.287 27.740 -0.318 0.000 1.978 434 C HN 0.035 nan 8.230 nan 0.000 0.639 435 V N 3.136 122.813 119.914 -0.396 0.000 2.252 435 V HA -0.208 3.912 4.120 0.000 0.000 0.249 435 V C 2.641 178.675 176.094 -0.101 0.000 1.056 435 V CA 2.833 64.983 62.300 -0.250 0.000 1.022 435 V CB -1.081 30.582 31.823 -0.266 0.000 0.641 435 V HN 0.695 nan 8.190 nan 0.000 0.445 436 V N -0.340 119.513 119.914 -0.101 0.000 2.594 436 V HA -0.033 4.087 4.120 0.000 0.000 0.253 436 V C 2.050 178.113 176.094 -0.052 0.000 1.069 436 V CA 2.152 64.409 62.300 -0.070 0.000 1.082 436 V CB -1.336 30.452 31.823 -0.057 0.000 0.680 436 V HN 0.467 nan 8.190 nan 0.000 0.469 437 G N -0.358 108.419 108.800 -0.039 0.000 3.189 437 G HA2 0.335 4.295 3.960 0.000 0.000 0.225 437 G HA3 0.335 4.295 3.960 0.000 0.000 0.225 437 G C 0.505 175.417 174.900 0.020 0.000 1.159 437 G CA -0.409 44.684 45.100 -0.012 0.000 0.763 437 G HN 0.515 nan 8.290 nan 0.000 0.549 438 I N 1.237 121.833 120.570 0.043 0.000 2.683 438 I HA 0.041 4.211 4.170 0.000 0.000 0.286 438 I C 0.222 176.459 176.117 0.201 0.000 1.175 438 I CA 0.556 61.932 61.300 0.127 0.000 1.429 438 I CB 0.672 38.803 38.000 0.219 0.000 1.371 438 I HN 0.191 nan 8.210 nan 0.000 0.569 439 Q N 4.760 124.644 119.800 0.140 0.000 2.348 439 Q HA 0.706 5.047 4.340 0.000 0.000 0.271 439 Q C -0.657 175.305 176.000 -0.065 0.000 1.067 439 Q CA -1.003 54.868 55.803 0.113 0.000 0.839 439 Q CB 2.236 31.004 28.738 0.049 0.000 1.354 439 Q HN 0.762 nan 8.270 nan 0.000 0.447 440 A N 1.734 124.401 122.820 -0.254 0.000 2.331 440 A HA 0.219 4.540 4.320 0.000 0.000 0.283 440 A C -0.135 177.346 177.584 -0.172 0.000 1.142 440 A CA -0.456 51.345 52.037 -0.393 0.000 0.812 440 A CB 0.176 18.788 19.000 -0.647 0.000 1.074 440 A HN 0.649 nan 8.150 nan 0.000 0.497 441 N N 2.273 120.897 118.700 -0.127 0.000 2.895 441 N HA 0.014 4.754 4.740 0.000 0.000 0.277 441 N C 1.381 176.847 175.510 -0.073 0.000 1.185 441 N CA 0.639 53.645 53.050 -0.072 0.000 1.106 441 N CB 0.136 38.597 38.487 -0.043 0.000 1.422 441 N HN 0.697 nan 8.380 nan 0.000 0.521 442 T N -1.934 112.576 114.554 -0.074 0.000 2.867 442 T HA -0.119 4.231 4.350 0.000 0.000 0.268 442 T C 1.591 176.269 174.700 -0.036 0.000 1.057 442 T CA 0.994 63.057 62.100 -0.063 0.000 1.136 442 T CB -0.089 68.747 68.868 -0.053 0.000 0.874 442 T HN 0.247 nan 8.240 nan 0.000 0.466 443 E N 1.163 121.346 120.200 -0.027 0.000 2.038 443 E HA -0.119 4.231 4.350 0.000 0.000 0.195 443 E C 2.361 178.953 176.600 -0.014 0.000 1.000 443 E CA 1.523 57.913 56.400 -0.017 0.000 0.803 443 E CB -0.406 29.286 29.700 -0.013 0.000 0.750 443 E HN 0.738 nan 8.360 nan 0.000 0.448 444 R N 0.390 120.880 120.500 -0.017 0.000 2.066 444 R HA 0.023 4.363 4.340 0.000 0.000 0.232 444 R C 2.343 178.637 176.300 -0.010 0.000 1.131 444 R CA 1.780 57.874 56.100 -0.010 0.000 0.955 444 R CB -0.768 29.526 30.300 -0.011 0.000 0.851 444 R HN 0.387 nan 8.270 nan 0.000 0.432 445 I N 0.936 121.493 120.570 -0.023 0.000 2.163 445 I HA -0.319 3.851 4.170 0.000 0.000 0.243 445 I C 1.595 177.705 176.117 -0.011 0.000 1.085 445 I CA 1.540 62.827 61.300 -0.022 0.000 1.347 445 I CB -0.449 37.522 38.000 -0.048 0.000 1.044 445 I HN 0.273 nan 8.210 nan 0.000 0.408 446 N N 0.814 119.506 118.700 -0.013 0.000 2.120 446 N HA -0.199 4.541 4.740 0.000 0.000 0.188 446 N C 1.748 177.262 175.510 0.006 0.000 1.024 446 N CA 1.188 54.236 53.050 -0.002 0.000 0.852 446 N CB -0.285 38.200 38.487 -0.004 0.000 1.003 446 N HN 0.290 nan 8.380 nan 0.000 0.424 447 K N 0.636 121.038 120.400 0.003 0.000 2.026 447 K HA -0.013 4.307 4.320 0.000 0.000 0.208 447 K C 1.874 178.481 176.600 0.013 0.000 1.048 447 K CA 0.866 57.157 56.287 0.007 0.000 0.929 447 K CB -0.103 32.400 32.500 0.004 0.000 0.713 447 K HN 0.097 nan 8.250 nan 0.000 0.439 448 L N 0.331 121.561 121.223 0.012 0.000 2.141 448 L HA -0.177 4.163 4.340 0.000 0.000 0.209 448 L C 2.548 179.431 176.870 0.022 0.000 1.094 448 L CA 0.563 55.413 54.840 0.017 0.000 0.763 448 L CB -0.340 41.729 42.059 0.016 0.000 0.908 448 L HN 0.269 nan 8.230 nan 0.000 0.437 449 M N -0.161 119.451 119.600 0.020 0.000 2.080 449 M HA -0.185 4.296 4.480 0.000 0.000 0.260 449 M C 1.958 178.285 176.300 0.045 0.000 1.068 449 M CA 1.680 56.997 55.300 0.028 0.000 1.109 449 M CB -1.244 31.370 32.600 0.023 0.000 1.342 449 M HN 0.317 nan 8.290 nan 0.000 0.405 450 N N 0.245 118.971 118.700 0.043 0.000 2.396 450 N HA -0.092 4.648 4.740 0.000 0.000 0.180 450 N C 1.171 176.706 175.510 0.043 0.000 1.028 450 N CA 0.819 53.903 53.050 0.056 0.000 0.893 450 N CB -0.115 38.397 38.487 0.041 0.000 0.967 450 N HN 0.551 nan 8.380 nan 0.000 0.440 451 E N 0.463 120.682 120.200 0.032 0.000 2.479 451 E HA 0.037 4.387 4.350 0.000 0.000 0.193 451 E C 0.157 176.779 176.600 0.037 0.000 1.049 451 E CA -0.185 56.232 56.400 0.028 0.000 0.870 451 E CB 0.372 30.084 29.700 0.021 0.000 0.944 451 E HN 0.233 nan 8.360 nan 0.000 0.492 452 S N -0.091 115.634 115.700 0.042 0.000 2.601 452 S HA 0.219 4.689 4.470 0.000 0.000 0.271 452 S C 0.861 175.489 174.600 0.046 0.000 1.305 452 S CA -0.577 57.646 58.200 0.038 0.000 1.022 452 S CB 1.150 64.369 63.200 0.032 0.000 0.940 452 S HN 0.128 nan 8.310 nan 0.000 0.525 453 L N 0.746 121.985 121.223 0.027 0.000 2.567 453 L HA 0.131 4.471 4.340 0.000 0.000 0.225 453 L C 1.838 178.722 176.870 0.023 0.000 1.119 453 L CA 0.088 54.944 54.840 0.026 0.000 0.871 453 L CB -0.322 41.727 42.059 -0.016 0.000 1.036 453 L HN 0.637 nan 8.230 nan 0.000 0.459 454 M N -0.203 119.408 119.600 0.018 0.000 2.632 454 M HA -0.046 4.435 4.480 0.000 0.000 0.256 454 M C 1.763 178.073 176.300 0.017 0.000 1.080 454 M CA 1.299 56.606 55.300 0.012 0.000 1.084 454 M CB -0.494 32.112 32.600 0.010 0.000 1.439 454 M HN 0.308 nan 8.290 nan 0.000 0.509 455 L N -1.503 119.740 121.223 0.033 0.000 2.607 455 L HA 0.043 4.383 4.340 0.000 0.000 0.228 455 L C 2.200 179.078 176.870 0.013 0.000 1.123 455 L CA -0.244 54.608 54.840 0.019 0.000 0.890 455 L CB -0.195 41.882 42.059 0.030 0.000 1.103 455 L HN 0.016 nan 8.230 nan 0.000 0.468 456 V N 0.946 120.887 119.914 0.045 0.000 2.469 456 V HA -0.319 3.801 4.120 0.000 0.000 0.251 456 V C 2.647 178.751 176.094 0.018 0.000 1.064 456 V CA 2.780 65.115 62.300 0.058 0.000 1.066 456 V CB -0.342 31.521 31.823 0.067 0.000 0.667 456 V HN 0.752 nan 8.190 nan 0.000 0.461 457 T N -1.475 113.083 114.554 0.007 0.000 2.803 457 T HA -0.185 4.165 4.350 0.000 0.000 0.269 457 T C 1.925 176.623 174.700 -0.003 0.000 1.052 457 T CA 1.547 63.648 62.100 0.002 0.000 1.136 457 T CB -0.814 68.055 68.868 0.001 0.000 0.864 457 T HN 0.689 nan 8.240 nan 0.000 0.467 458 A N 1.742 124.542 122.820 -0.033 0.000 1.986 458 A HA 0.091 4.411 4.320 0.000 0.000 0.220 458 A C 2.351 179.924 177.584 -0.017 0.000 1.171 458 A CA 1.409 53.418 52.037 -0.046 0.000 0.640 458 A CB -0.896 18.024 19.000 -0.134 0.000 0.811 458 A HN 0.612 nan 8.150 nan 0.000 0.451 459 L N -0.290 120.898 121.223 -0.059 0.000 2.552 459 L HA -0.091 4.249 4.340 0.000 0.000 0.227 459 L C 1.886 178.816 176.870 0.100 0.000 1.146 459 L CA 0.118 54.939 54.840 -0.031 0.000 0.858 459 L CB -0.584 41.454 42.059 -0.035 0.000 0.969 459 L HN 0.322 nan 8.230 nan 0.000 0.451 460 N N 1.007 119.752 118.700 0.074 0.000 2.043 460 N HA -0.122 4.618 4.740 0.000 0.000 0.193 460 N C -0.818 174.721 175.510 0.049 0.000 1.037 460 N CA 1.405 54.483 53.050 0.046 0.000 0.851 460 N CB -1.568 36.931 38.487 0.020 0.000 1.027 460 N HN 0.278 nan 8.380 nan 0.000 0.422 461 P HA -0.031 nan 4.420 nan 0.000 0.247 461 P C 0.393 177.607 177.300 -0.145 0.000 1.225 461 P CA 1.117 64.185 63.100 -0.053 0.000 0.768 461 P CB -0.066 31.571 31.700 -0.104 0.000 1.020 462 H N -0.728 118.323 119.070 -0.031 0.000 2.367 462 H HA 0.186 4.742 4.556 0.000 0.000 0.304 462 H C 1.927 177.240 175.328 -0.025 0.000 1.023 462 H CA 1.116 57.150 56.048 -0.024 0.000 1.342 462 H CB 0.136 29.885 29.762 -0.022 0.000 1.486 462 H HN 0.030 nan 8.280 nan 0.000 0.596 463 I N 0.599 121.239 120.570 0.116 0.000 4.181 463 I HA 0.458 4.628 4.170 0.000 0.000 0.331 463 I C 1.234 177.324 176.117 -0.044 0.000 1.312 463 I CA 0.753 62.061 61.300 0.014 0.000 1.146 463 I CB -0.007 37.984 38.000 -0.014 0.000 1.074 463 I HN 0.450 nan 8.210 nan 0.000 0.402 470 K N 0.174 120.621 120.400 0.078 0.000 2.097 470 K HA 0.333 4.653 4.320 0.000 0.000 0.205 470 K C 2.455 179.147 176.600 0.153 0.000 1.050 470 K CA 2.637 58.999 56.287 0.125 0.000 0.938 470 K CB -1.952 30.656 32.500 0.180 0.000 0.718 470 K HN 1.674 nan 8.250 nan 0.000 0.442 471 I N 1.077 121.758 120.570 0.186 0.000 2.099 471 I HA 0.108 4.278 4.170 0.000 0.000 0.239 471 I C 2.927 179.111 176.117 0.111 0.000 1.066 471 I CA 2.779 64.178 61.300 0.164 0.000 1.324 471 I CB -1.766 36.349 38.000 0.191 0.000 1.037 471 I HN 0.629 nan 8.210 nan 0.000 0.401 472 A N 0.400 123.280 122.820 0.100 0.000 1.883 472 A HA -0.155 4.166 4.320 0.000 0.000 0.217 472 A C 2.643 180.286 177.584 0.098 0.000 1.186 472 A CA 3.597 55.682 52.037 0.081 0.000 0.624 472 A CB -1.210 17.822 19.000 0.052 0.000 0.822 472 A HN 1.101 nan 8.150 nan 0.000 0.444 473 K N -1.100 119.357 120.400 0.095 0.000 2.057 473 K HA -0.111 4.209 4.320 0.000 0.000 0.207 473 K C 2.081 178.746 176.600 0.108 0.000 1.049 473 K CA 2.350 58.703 56.287 0.110 0.000 0.931 473 K CB -1.714 30.836 32.500 0.083 0.000 0.714 473 K HN 0.555 nan 8.250 nan 0.000 0.440 474 T N 0.145 114.750 114.554 0.085 0.000 2.851 474 T HA 0.156 4.506 4.350 0.000 0.000 0.262 474 T C 2.440 177.170 174.700 0.049 0.000 1.043 474 T CA 1.045 63.178 62.100 0.055 0.000 1.140 474 T CB -0.372 68.521 68.868 0.041 0.000 0.872 474 T HN 0.606 nan 8.240 nan 0.000 0.446 475 A N 1.590 124.449 122.820 0.064 0.000 1.883 475 A HA -0.238 4.082 4.320 0.000 0.000 0.217 475 A C 2.101 179.745 177.584 0.100 0.000 1.186 475 A CA 2.313 54.385 52.037 0.059 0.000 0.624 475 A CB -1.046 17.989 19.000 0.058 0.000 0.822 475 A HN 0.584 nan 8.150 nan 0.000 0.444 476 H N 0.042 119.120 119.070 0.013 0.000 2.321 476 H HA -0.051 4.505 4.556 0.000 0.000 0.300 476 H C 1.956 177.288 175.328 0.007 0.000 1.087 476 H CA 2.224 58.279 56.048 0.011 0.000 1.319 476 H CB -0.146 29.625 29.762 0.015 0.000 1.379 476 H HN 0.490 nan 8.280 nan 0.000 0.501 477 K N -0.434 119.940 120.400 -0.044 0.000 2.057 477 K HA -0.080 4.240 4.320 0.000 0.000 0.206 477 K C 1.779 178.332 176.600 -0.079 0.000 1.050 477 K CA 1.332 57.551 56.287 -0.113 0.000 0.935 477 K CB 0.087 32.561 32.500 -0.044 0.000 0.715 477 K HN 0.289 nan 8.250 nan 0.000 0.439 478 N N -0.444 118.235 118.700 -0.035 0.000 2.457 478 N HA -0.021 4.719 4.740 0.000 0.000 0.180 478 N C 0.910 176.403 175.510 -0.028 0.000 1.050 478 N CA 1.111 54.143 53.050 -0.030 0.000 0.906 478 N CB 0.505 38.979 38.487 -0.021 0.000 0.968 478 N HN 0.395 nan 8.380 nan 0.000 0.445 479 G N -0.158 108.630 108.800 -0.020 0.000 2.136 479 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 479 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 479 G C 0.067 174.968 174.900 0.002 0.000 0.989 479 G CA 0.647 45.743 45.100 -0.007 0.000 0.682 479 G HN 0.509 nan 8.290 nan 0.000 0.522 480 S N -0.687 115.013 115.700 -0.001 0.000 2.747 480 S HA 0.844 5.314 4.470 0.000 0.000 0.300 480 S C 0.474 175.067 174.600 -0.012 0.000 1.121 480 S CA 0.192 58.383 58.200 -0.015 0.000 0.995 480 S CB 1.652 64.834 63.200 -0.031 0.000 1.113 480 S HN 1.465 nan 8.310 nan 0.000 0.547 481 T N -1.163 113.367 114.554 -0.040 0.000 2.788 481 T HA 0.376 4.727 4.350 0.000 0.000 0.287 481 T C 1.272 175.922 174.700 -0.083 0.000 1.007 481 T CA -0.781 61.288 62.100 -0.052 0.000 1.005 481 T CB -0.090 68.731 68.868 -0.079 0.000 1.012 481 T HN 0.485 nan 8.240 nan 0.000 0.530 482 L N 0.416 121.596 121.223 -0.072 0.000 2.046 482 L HA -0.031 4.310 4.340 0.000 0.000 0.208 482 L C 3.089 179.713 176.870 -0.409 0.000 1.077 482 L CA 1.437 56.237 54.840 -0.066 0.000 0.747 482 L CB -0.556 41.615 42.059 0.186 0.000 0.896 482 L HN 0.810 nan 8.230 nan 0.000 0.432 483 K N 0.545 120.446 120.400 -0.830 0.000 2.002 483 K HA -0.218 4.102 4.320 0.000 0.000 0.209 483 K C 1.938 178.236 176.600 -0.504 0.000 1.048 483 K CA 1.706 57.283 56.287 -1.184 0.000 0.930 483 K CB -0.052 31.882 32.500 -0.944 0.000 0.714 483 K HN 0.328 nan 8.250 nan 0.000 0.438 484 E N -0.458 119.560 120.200 -0.303 0.000 2.086 484 E HA -0.191 4.159 4.350 0.000 0.000 0.200 484 E C 1.958 178.467 176.600 -0.150 0.000 1.012 484 E CA 2.064 58.358 56.400 -0.177 0.000 0.812 484 E CB -0.071 29.558 29.700 -0.120 0.000 0.743 484 E HN 0.364 nan 8.360 nan 0.000 0.453 485 T N 0.452 114.922 114.554 -0.140 0.000 2.770 485 T HA -0.083 4.267 4.350 0.000 0.000 0.263 485 T C 1.985 176.627 174.700 -0.097 0.000 1.039 485 T CA 1.066 63.112 62.100 -0.091 0.000 1.142 485 T CB -0.272 68.571 68.868 -0.041 0.000 0.868 485 T HN 0.266 nan 8.240 nan 0.000 0.435 486 A N 1.017 123.790 122.820 -0.079 0.000 1.958 486 A HA -0.116 4.205 4.320 0.000 0.000 0.221 486 A C 2.218 179.761 177.584 -0.067 0.000 1.178 486 A CA 1.510 53.546 52.037 -0.001 0.000 0.642 486 A CB -0.815 18.231 19.000 0.076 0.000 0.816 486 A HN 0.564 nan 8.150 nan 0.000 0.453 487 I N -1.050 119.456 120.570 -0.106 0.000 2.339 487 I HA -0.054 4.116 4.170 0.000 0.000 0.245 487 I C 3.018 179.067 176.117 -0.113 0.000 1.096 487 I CA 1.081 62.325 61.300 -0.092 0.000 1.408 487 I CB -0.636 37.308 38.000 -0.092 0.000 1.092 487 I HN 0.468 nan 8.210 nan 0.000 0.423 488 E N 1.603 121.730 120.200 -0.121 0.000 2.097 488 E HA -0.211 4.139 4.350 0.000 0.000 0.196 488 E C 2.019 178.520 176.600 -0.166 0.000 1.000 488 E CA 1.652 57.981 56.400 -0.118 0.000 0.804 488 E CB -1.126 28.514 29.700 -0.100 0.000 0.740 488 E HN 0.530 nan 8.360 nan 0.000 0.454 489 L N -1.371 119.699 121.223 -0.255 0.000 2.156 489 L HA 0.237 4.577 4.340 0.000 0.000 0.208 489 L C 2.097 178.668 176.870 -0.498 0.000 1.095 489 L CA 0.634 55.199 54.840 -0.458 0.000 0.770 489 L CB -0.016 41.578 42.059 -0.775 0.000 0.914 489 L HN 0.588 nan 8.230 nan 0.000 0.439 490 G N -1.168 107.433 108.800 -0.332 0.000 2.204 490 G HA2 -0.284 3.677 3.960 0.000 0.000 0.244 490 G HA3 -0.284 3.677 3.960 0.000 0.000 0.244 490 G C 0.102 174.961 174.900 -0.068 0.000 1.062 490 G CA -0.013 44.989 45.100 -0.164 0.000 0.798 490 G HN 0.229 nan 8.290 nan 0.000 0.496 491 Y N -1.144 119.170 120.300 0.024 0.000 2.497 491 Y HA 0.500 5.050 4.550 0.000 0.000 0.265 491 Y C 1.358 177.284 175.900 0.044 0.000 1.111 491 Y CA 0.404 58.525 58.100 0.035 0.000 1.288 491 Y CB 0.242 38.728 38.460 0.043 0.000 1.082 491 Y HN 0.676 nan 8.280 nan 0.000 0.536 492 L N -3.851 117.479 121.223 0.178 0.000 2.838 492 L HA 0.634 4.974 4.340 0.000 0.000 0.266 492 L C -0.192 176.730 176.870 0.086 0.000 1.040 492 L CA -1.440 53.479 54.840 0.133 0.000 0.906 492 L CB 0.854 43.008 42.059 0.159 0.000 1.501 492 L HN -0.174 nan 8.230 nan 0.000 0.407 493 T N -2.344 112.256 114.554 0.078 0.000 2.847 493 T HA 0.674 5.024 4.350 0.000 0.000 0.279 493 T C 1.182 175.925 174.700 0.072 0.000 0.984 493 T CA -0.102 62.031 62.100 0.055 0.000 0.988 493 T CB 1.391 70.287 68.868 0.046 0.000 1.040 493 T HN 1.072 nan 8.240 nan 0.000 0.528 494 A N 0.418 123.264 122.820 0.043 0.000 1.972 494 A HA -0.039 4.281 4.320 0.000 0.000 0.219 494 A C 2.131 179.767 177.584 0.087 0.000 1.169 494 A CA 1.481 53.547 52.037 0.049 0.000 0.635 494 A CB -0.955 18.051 19.000 0.011 0.000 0.810 494 A HN 0.895 nan 8.150 nan 0.000 0.446 495 E N -0.567 119.671 120.200 0.064 0.000 2.072 495 E HA -0.168 4.182 4.350 0.000 0.000 0.190 495 E C 2.127 178.764 176.600 0.062 0.000 0.982 495 E CA 1.416 57.849 56.400 0.056 0.000 0.803 495 E CB -0.281 29.442 29.700 0.039 0.000 0.755 495 E HN 0.814 nan 8.360 nan 0.000 0.453 496 Q N -0.256 119.586 119.800 0.070 0.000 2.020 496 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 496 Q C 1.923 177.939 176.000 0.027 0.000 0.982 496 Q CA 1.471 57.304 55.803 0.050 0.000 0.838 496 Q CB -0.365 28.411 28.738 0.063 0.000 0.899 496 Q HN 0.312 nan 8.270 nan 0.000 0.423 497 F N 1.450 121.371 119.950 -0.049 0.000 2.091 497 F HA -0.271 4.256 4.527 0.000 0.000 0.299 497 F C 1.473 177.235 175.800 -0.063 0.000 1.103 497 F CA 2.235 60.197 58.000 -0.064 0.000 1.228 497 F CB -0.257 38.722 39.000 -0.034 0.000 0.984 497 F HN 0.232 nan 8.300 nan 0.000 0.477 498 D N 0.298 120.776 120.400 0.130 0.000 2.178 498 D HA -0.127 4.513 4.640 0.000 0.000 0.201 498 D C 2.426 178.702 176.300 -0.040 0.000 0.980 498 D CA 1.607 55.636 54.000 0.049 0.000 0.842 498 D CB -0.631 40.217 40.800 0.080 0.000 0.948 498 D HN 0.592 nan 8.370 nan 0.000 0.472 499 E N 0.057 120.230 120.200 -0.044 0.000 2.072 499 E HA -0.055 4.295 4.350 0.000 0.000 0.190 499 E C 2.337 178.881 176.600 -0.093 0.000 0.982 499 E CA 1.663 58.038 56.400 -0.042 0.000 0.803 499 E CB -1.706 27.992 29.700 -0.003 0.000 0.755 499 E HN 0.647 nan 8.360 nan 0.000 0.453 500 W N 0.466 121.619 121.300 -0.244 0.000 2.444 500 W HA 0.386 5.046 4.660 0.000 0.000 0.308 500 W C 1.664 177.992 176.519 -0.318 0.000 1.183 500 W CA 0.841 57.939 57.345 -0.412 0.000 1.340 500 W CB -0.410 28.436 29.460 -1.023 0.000 1.138 500 W HN 0.157 nan 8.180 nan 0.000 0.510 501 V N 2.985 122.621 119.914 -0.464 0.000 2.326 501 V HA 0.495 4.615 4.120 0.000 0.000 0.249 501 V C 0.288 176.251 176.094 -0.217 0.000 1.114 501 V CA 0.253 62.300 62.300 -0.422 0.000 1.028 501 V CB -0.647 30.685 31.823 -0.818 0.000 1.170 501 V HN 0.454 nan 8.190 nan 0.000 0.494 502 K N 6.186 126.512 120.400 -0.124 0.000 2.530 502 K HA 0.560 4.880 4.320 0.000 0.000 0.230 502 K C -2.132 174.443 176.600 -0.042 0.000 1.002 502 K CA -1.620 54.629 56.287 -0.064 0.000 1.014 502 K CB 0.852 33.327 32.500 -0.042 0.000 1.286 502 K HN 0.459 nan 8.250 nan 0.000 0.480 503 P HA -0.203 nan 4.420 nan 0.000 0.218 503 P C 1.797 179.089 177.300 -0.012 0.000 1.146 503 P CA 1.883 64.972 63.100 -0.018 0.000 0.813 503 P CB 0.245 31.941 31.700 -0.007 0.000 0.778 504 K N -0.150 120.243 120.400 -0.011 0.000 2.360 504 K HA -0.129 4.191 4.320 0.000 0.000 0.201 504 K C 1.319 177.915 176.600 -0.008 0.000 1.046 504 K CA 1.659 57.942 56.287 -0.007 0.000 0.945 504 K CB -1.423 31.074 32.500 -0.005 0.000 0.750 504 K HN 0.198 nan 8.250 nan 0.000 0.464 505 D N -0.625 119.769 120.400 -0.011 0.000 2.325 505 D HA 0.188 4.828 4.640 0.000 0.000 0.225 505 D C 0.412 176.707 176.300 -0.009 0.000 1.096 505 D CA 0.185 54.179 54.000 -0.009 0.000 0.844 505 D CB 0.461 41.255 40.800 -0.009 0.000 0.925 505 D HN 0.464 nan 8.370 nan 0.000 0.513 506 M N 0.159 119.753 119.600 -0.010 0.000 2.778 506 M HA 0.260 4.740 4.480 0.000 0.000 0.359 506 M C 0.449 176.746 176.300 -0.006 0.000 1.216 506 M CA 0.091 55.386 55.300 -0.008 0.000 0.935 506 M CB 0.950 33.544 32.600 -0.011 0.000 1.330 506 M HN -0.132 nan 8.290 nan 0.000 0.516 507 L N -0.401 120.819 121.223 -0.005 0.000 3.069 507 L HA 0.541 4.881 4.340 0.000 0.000 0.271 507 L C 0.588 177.456 176.870 -0.004 0.000 1.201 507 L CA -0.469 54.369 54.840 -0.004 0.000 1.015 507 L CB 0.818 42.875 42.059 -0.003 0.000 1.371 507 L HN 0.360 nan 8.230 nan 0.000 0.574 508 G N -0.241 108.556 108.800 -0.005 0.000 2.550 508 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 508 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 508 G C -2.908 171.990 174.900 -0.004 0.000 1.402 508 G CA -0.501 44.596 45.100 -0.004 0.000 0.784 508 G HN -0.178 nan 8.290 nan 0.000 0.482 509 P HA 0.633 nan 4.420 nan 0.000 0.276 509 P C -0.156 177.142 177.300 -0.005 0.000 1.244 509 P CA -0.228 62.870 63.100 -0.004 0.000 0.801 509 P CB 1.027 32.725 31.700 -0.003 0.000 1.006 510 K N 0.000 120.397 120.400 -0.005 0.000 2.780 510 K HA 0.000 4.320 4.320 0.000 0.000 0.191 510 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 510 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 510 K HN 0.000 nan 8.250 nan 0.000 0.543