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 2iq7_1_D DATA FIRST_RESID 24 DATA SEQUENCE AScTFTDAAA AIKGKAScTS IILNGIVVPA GTTLDMTGLK SGTTVTFQGK DATA SEQUENCE TTFGYKEWEG PLISFSGTNI NINGASGHSI DCQGSRWWDS KGSNGGKTKP DATA SEQUENCE KFFYAHSLKS SNIKGLNVLN TPVQAFSINS ATTLGVYDVI IDNSAGDSAG DATA SEQUENCE GHNTDAFDVG SSTGVYISGA NVKNQDDcLA INSGTNITFT GGTcSGGHGL DATA SEQUENCE SIGSVGGRSD NTVKTVTISN SKIVNSDNGV RIKTVSGATG SVSGVTYSGI DATA SEQUENCE TLSNIAKYGI VIEQDYENGS PTGTPTNGVP ITGLTLSKIT GSVASSGTNV DATA SEQUENCE YILcASGAcS NWKWSGVSVT GGKKSTKcSN IPSGSGAAc 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.581 177.584 -0.006 0.000 1.274 24 A CA 0.000 52.038 52.037 0.001 0.000 0.836 24 A CB 0.000 19.000 19.000 0.000 0.000 0.831 25 S N -0.245 115.439 115.700 -0.026 0.000 2.429 25 S HA 0.602 5.077 4.470 0.007 0.000 0.302 25 S C -0.471 174.069 174.600 -0.099 0.000 1.115 25 S CA -0.322 57.852 58.200 -0.045 0.000 1.095 25 S CB -0.408 62.768 63.200 -0.041 0.000 0.987 25 S HN 1.178 nan 8.310 nan 0.000 0.474 26 c N 3.825 122.341 118.600 -0.140 0.000 2.498 26 c HA 0.744 5.319 4.570 0.007 0.000 0.316 26 c C 0.029 173.837 174.090 -0.469 0.000 1.209 26 c CA -0.788 55.329 56.329 -0.353 0.000 1.518 26 c CB 1.112 43.400 42.510 -0.370 0.000 2.147 26 c HN 0.830 nan 8.230 nan 0.000 0.483 27 T N 2.791 116.977 114.554 -0.613 0.000 2.812 27 T HA 0.662 5.016 4.350 0.007 0.000 0.282 27 T C -0.955 173.369 174.700 -0.626 0.000 0.990 27 T CA -0.067 61.762 62.100 -0.452 0.000 0.960 27 T CB 0.449 69.189 68.868 -0.213 0.000 0.948 27 T HN 0.394 nan 8.240 nan 0.000 0.438 28 F N 1.407 121.340 119.950 -0.028 0.000 2.532 28 F HA 0.465 4.997 4.527 0.007 0.000 0.321 28 F C 1.480 177.267 175.800 -0.023 0.000 1.089 28 F CA -1.081 56.902 58.000 -0.029 0.000 0.926 28 F CB 2.011 40.987 39.000 -0.041 0.000 1.168 28 F HN 0.588 nan 8.300 nan 0.000 0.459 29 T N -3.339 111.318 114.554 0.172 0.000 3.040 29 T HA 0.170 4.525 4.350 0.007 0.000 0.266 29 T C -0.388 174.356 174.700 0.074 0.000 1.005 29 T CA -0.187 61.970 62.100 0.094 0.000 0.906 29 T CB -0.289 68.612 68.868 0.056 0.000 1.082 29 T HN 0.614 nan 8.240 nan 0.000 0.531 30 D N -0.039 120.414 120.400 0.088 0.000 2.671 30 D HA 0.544 5.188 4.640 0.007 0.000 0.232 30 D C 0.971 177.256 176.300 -0.024 0.000 1.114 30 D CA -0.679 53.337 54.000 0.026 0.000 0.858 30 D CB 2.051 42.861 40.800 0.016 0.000 1.544 30 D HN -0.014 nan 8.370 nan 0.000 0.471 31 A N 1.776 124.565 122.820 -0.053 0.000 1.902 31 A HA 0.054 4.378 4.320 0.007 0.000 0.217 31 A C 2.162 179.657 177.584 -0.149 0.000 1.181 31 A CA 2.201 54.181 52.037 -0.095 0.000 0.623 31 A CB -0.927 18.035 19.000 -0.064 0.000 0.818 31 A HN 0.733 nan 8.150 nan 0.000 0.443 32 A N -0.114 122.638 122.820 -0.113 0.000 1.902 32 A HA 0.162 4.487 4.320 0.007 0.000 0.217 32 A C 2.516 179.999 177.584 -0.169 0.000 1.181 32 A CA 2.129 54.094 52.037 -0.121 0.000 0.623 32 A CB -1.048 17.906 19.000 -0.077 0.000 0.818 32 A HN 1.053 nan 8.150 nan 0.000 0.443 33 A N -0.112 122.613 122.820 -0.159 0.000 1.902 33 A HA 0.146 4.470 4.320 0.007 0.000 0.217 33 A C 2.519 179.691 177.584 -0.688 0.000 1.181 33 A CA 2.172 54.091 52.037 -0.196 0.000 0.623 33 A CB -1.062 17.965 19.000 0.046 0.000 0.818 33 A HN 1.072 nan 8.150 nan 0.000 0.443 34 A N 0.018 122.274 122.820 -0.941 0.000 1.883 34 A HA -0.116 4.208 4.320 0.007 0.000 0.217 34 A C 2.121 179.255 177.584 -0.750 0.000 1.186 34 A CA 1.629 52.819 52.037 -1.412 0.000 0.624 34 A CB -0.654 17.924 19.000 -0.704 0.000 0.822 34 A HN 0.512 nan 8.150 nan 0.000 0.444 35 I N -0.707 119.600 120.570 -0.438 0.000 2.226 35 I HA -0.245 3.929 4.170 0.007 0.000 0.245 35 I C 2.548 178.524 176.117 -0.235 0.000 1.100 35 I CA 1.763 62.893 61.300 -0.284 0.000 1.374 35 I CB -0.240 37.640 38.000 -0.200 0.000 1.057 35 I HN 0.344 nan 8.210 nan 0.000 0.413 36 K N 0.974 121.234 120.400 -0.233 0.000 2.097 36 K HA -0.116 4.209 4.320 0.007 0.000 0.205 36 K C 1.907 178.433 176.600 -0.122 0.000 1.050 36 K CA 1.551 57.750 56.287 -0.146 0.000 0.938 36 K CB -0.161 32.273 32.500 -0.110 0.000 0.718 36 K HN 0.400 nan 8.250 nan 0.000 0.442 37 G N 1.193 109.882 108.800 -0.185 0.000 2.986 37 G HA2 -0.089 3.875 3.960 0.007 0.000 0.213 37 G HA3 -0.089 3.875 3.960 0.007 0.000 0.213 37 G C 1.119 176.032 174.900 0.022 0.000 1.156 37 G CA -0.007 45.080 45.100 -0.021 0.000 0.763 37 G HN 0.371 nan 8.290 nan 0.000 0.547 38 K N 0.792 121.135 120.400 -0.095 0.000 2.089 38 K HA -0.024 4.300 4.320 0.007 0.000 0.210 38 K C 2.327 178.941 176.600 0.023 0.000 1.048 38 K CA 1.598 57.867 56.287 -0.030 0.000 0.926 38 K CB -0.485 31.951 32.500 -0.106 0.000 0.714 38 K HN 0.092 nan 8.250 nan 0.000 0.448 39 A N 0.927 123.749 122.820 0.003 0.000 2.168 39 A HA 0.021 4.345 4.320 0.007 0.000 0.215 39 A C 1.682 179.284 177.584 0.031 0.000 1.152 39 A CA 1.141 53.187 52.037 0.015 0.000 0.716 39 A CB -0.228 18.774 19.000 0.003 0.000 0.794 39 A HN 0.371 nan 8.150 nan 0.000 0.465 40 S N -1.183 114.545 115.700 0.046 0.000 2.605 40 S HA 0.149 4.623 4.470 0.007 0.000 0.217 40 S C -0.021 174.615 174.600 0.060 0.000 0.958 40 S CA -0.150 58.080 58.200 0.050 0.000 0.919 40 S CB -0.419 62.815 63.200 0.056 0.000 0.780 40 S HN 0.576 nan 8.310 nan 0.000 0.507 41 c N 1.605 120.249 118.600 0.073 0.000 2.396 41 c HA 0.447 5.021 4.570 0.007 0.000 0.321 41 c C 1.803 175.929 174.090 0.060 0.000 1.233 41 c CA -0.896 55.479 56.329 0.076 0.000 1.440 41 c CB 0.999 43.590 42.510 0.135 0.000 2.110 41 c HN 0.570 nan 8.230 nan 0.000 0.473 42 T N -1.477 113.103 114.554 0.042 0.000 3.051 42 T HA 0.090 4.445 4.350 0.007 0.000 0.255 42 T C 0.561 175.285 174.700 0.040 0.000 1.085 42 T CA 0.607 62.730 62.100 0.038 0.000 1.109 42 T CB 0.010 68.893 68.868 0.025 0.000 0.921 42 T HN 0.821 nan 8.240 nan 0.000 0.488 43 S N 0.406 116.127 115.700 0.035 0.000 2.614 43 S HA 0.700 5.174 4.470 0.007 0.000 0.288 43 S C -1.143 173.478 174.600 0.034 0.000 1.137 43 S CA -1.039 57.181 58.200 0.033 0.000 0.992 43 S CB 1.258 64.467 63.200 0.014 0.000 1.026 43 S HN 0.345 nan 8.310 nan 0.000 0.486 44 I N 3.655 124.259 120.570 0.058 0.000 2.436 44 I HA 0.478 4.653 4.170 0.007 0.000 0.289 44 I C -0.743 175.396 176.117 0.037 0.000 1.010 44 I CA -0.876 60.476 61.300 0.087 0.000 1.098 44 I CB 1.810 39.910 38.000 0.167 0.000 1.266 44 I HN 0.623 nan 8.210 nan 0.000 0.434 45 I N 6.956 127.528 120.570 0.004 0.000 2.339 45 I HA 0.321 4.495 4.170 0.007 0.000 0.290 45 I C -0.512 175.620 176.117 0.025 0.000 0.994 45 I CA -0.544 60.749 61.300 -0.012 0.000 1.191 45 I CB 1.286 39.267 38.000 -0.032 0.000 1.343 45 I HN 0.318 nan 8.210 nan 0.000 0.458 46 L N 6.890 128.091 121.223 -0.037 0.000 2.287 46 L HA 0.356 4.700 4.340 0.007 0.000 0.280 46 L C 0.153 177.053 176.870 0.049 0.000 1.055 46 L CA -0.091 54.734 54.840 -0.025 0.000 0.863 46 L CB 0.090 41.994 42.059 -0.258 0.000 1.245 46 L HN 0.620 nan 8.230 nan 0.000 0.432 47 N N 2.994 121.740 118.700 0.076 0.000 2.527 47 N HA 0.230 4.974 4.740 0.007 0.000 0.236 47 N C 0.867 176.430 175.510 0.087 0.000 0.999 47 N CA 0.179 53.279 53.050 0.084 0.000 0.935 47 N CB 1.047 39.565 38.487 0.052 0.000 1.132 47 N HN 0.825 nan 8.380 nan 0.000 0.511 48 G N 3.706 112.572 108.800 0.111 0.000 2.225 48 G HA2 -0.270 3.695 3.960 0.007 0.000 0.267 48 G HA3 -0.270 3.695 3.960 0.007 0.000 0.267 48 G C 0.226 175.156 174.900 0.050 0.000 1.024 48 G CA -0.095 45.055 45.100 0.083 0.000 0.784 48 G HN 0.645 nan 8.290 nan 0.000 0.507 49 I N 0.200 120.802 120.570 0.054 0.000 2.618 49 I HA 0.137 4.311 4.170 0.007 0.000 0.284 49 I C 0.900 176.979 176.117 -0.064 0.000 1.146 49 I CA -0.136 61.169 61.300 0.008 0.000 1.425 49 I CB 1.056 39.066 38.000 0.017 0.000 1.383 49 I HN -0.102 nan 8.210 nan 0.000 0.562 50 V N 8.063 127.940 119.914 -0.061 0.000 2.334 50 V HA 0.123 4.247 4.120 0.007 0.000 0.267 50 V C 0.252 176.290 176.094 -0.092 0.000 1.040 50 V CA -0.595 61.648 62.300 -0.095 0.000 0.866 50 V CB 1.099 32.897 31.823 -0.040 0.000 1.019 50 V HN 0.380 nan 8.190 nan 0.000 0.468 51 V N 8.448 128.262 119.914 -0.165 0.000 2.470 51 V HA 0.198 4.322 4.120 0.007 0.000 0.276 51 V C -1.987 174.134 176.094 0.046 0.000 1.040 51 V CA -1.630 60.644 62.300 -0.044 0.000 1.008 51 V CB 0.884 32.723 31.823 0.027 0.000 0.990 51 V HN 0.705 nan 8.190 nan 0.000 0.477 52 P HA 0.094 nan 4.420 nan 0.000 0.266 52 P C -0.032 177.271 177.300 0.004 0.000 1.195 52 P CA 0.107 63.206 63.100 -0.002 0.000 0.768 52 P CB 0.422 32.096 31.700 -0.044 0.000 0.838 53 A N 3.477 126.298 122.820 0.002 0.000 2.584 53 A HA 0.339 4.663 4.320 0.007 0.000 0.239 53 A C 1.581 178.998 177.584 -0.278 0.000 1.043 53 A CA 0.874 52.892 52.037 -0.032 0.000 0.756 53 A CB -1.474 17.514 19.000 -0.021 0.000 0.963 53 A HN 0.924 nan 8.150 nan 0.000 0.511 54 G N 1.710 110.164 108.800 -0.577 0.000 2.148 54 G HA2 -0.100 3.865 3.960 0.007 0.000 0.254 54 G HA3 -0.100 3.865 3.960 0.007 0.000 0.254 54 G C 0.451 174.415 174.900 -1.559 0.000 0.981 54 G CA 1.251 45.417 45.100 -1.557 0.000 0.670 54 G HN 2.441 nan 8.290 nan 0.000 0.528 55 T N -2.406 111.716 114.554 -0.719 0.000 2.924 55 T HA 0.716 5.070 4.350 0.007 0.000 0.291 55 T C -0.173 174.588 174.700 0.103 0.000 1.045 55 T CA 0.180 62.088 62.100 -0.319 0.000 1.015 55 T CB 2.432 71.205 68.868 -0.157 0.000 1.103 55 T HN 0.329 nan 8.240 nan 0.000 0.496 56 T N 2.918 117.561 114.554 0.148 0.000 2.799 56 T HA 0.383 4.737 4.350 0.007 0.000 0.286 56 T C 0.002 174.723 174.700 0.036 0.000 0.973 56 T CA -0.599 61.588 62.100 0.144 0.000 1.035 56 T CB 0.793 69.690 68.868 0.047 0.000 0.932 56 T HN 0.626 nan 8.240 nan 0.000 0.469 57 L N 4.349 125.606 121.223 0.058 0.000 2.505 57 L HA 0.194 4.538 4.340 0.007 0.000 0.279 57 L C 0.091 176.850 176.870 -0.184 0.000 1.211 57 L CA -0.171 54.654 54.840 -0.025 0.000 1.059 57 L CB -0.778 41.334 42.059 0.089 0.000 1.340 57 L HN 0.486 nan 8.230 nan 0.000 0.447 58 D N 5.091 125.375 120.400 -0.194 0.000 2.422 58 D HA 0.093 4.737 4.640 0.007 0.000 0.227 58 D C 0.219 176.325 176.300 -0.323 0.000 1.190 58 D CA -0.103 53.757 54.000 -0.234 0.000 0.905 58 D CB 0.577 41.288 40.800 -0.148 0.000 1.034 58 D HN 0.391 nan 8.370 nan 0.000 0.507 59 M N 2.783 122.071 119.600 -0.521 0.000 2.756 59 M HA 0.068 4.552 4.480 0.007 0.000 0.320 59 M C 0.382 176.459 176.300 -0.372 0.000 1.245 59 M CA -0.195 54.737 55.300 -0.614 0.000 0.972 59 M CB -0.566 31.217 32.600 -1.361 0.000 1.327 59 M HN 0.253 nan 8.290 nan 0.000 0.505 60 T N -2.629 111.798 114.554 -0.213 0.000 2.882 60 T HA 0.557 4.911 4.350 0.007 0.000 0.287 60 T C 1.186 175.860 174.700 -0.042 0.000 1.014 60 T CA 0.376 62.432 62.100 -0.072 0.000 1.049 60 T CB 1.484 70.331 68.868 -0.036 0.000 1.001 60 T HN 0.675 nan 8.240 nan 0.000 0.525 61 G N 1.152 109.956 108.800 0.007 0.000 2.198 61 G HA2 -0.191 3.774 3.960 0.007 0.000 0.257 61 G HA3 -0.191 3.774 3.960 0.007 0.000 0.257 61 G C -0.034 174.874 174.900 0.013 0.000 1.042 61 G CA 0.060 45.167 45.100 0.011 0.000 0.791 61 G HN 0.900 nan 8.290 nan 0.000 0.502 62 L N 0.028 121.272 121.223 0.034 0.000 2.426 62 L HA 0.260 4.605 4.340 0.007 0.000 0.271 62 L C 1.190 178.091 176.870 0.051 0.000 1.169 62 L CA -0.498 54.370 54.840 0.047 0.000 0.836 62 L CB 0.443 42.558 42.059 0.094 0.000 1.112 62 L HN -0.006 nan 8.230 nan 0.000 0.465 63 K N 1.827 122.254 120.400 0.044 0.000 2.436 63 K HA 0.018 4.342 4.320 0.007 0.000 0.275 63 K C 0.189 176.819 176.600 0.049 0.000 0.999 63 K CA 0.103 56.414 56.287 0.041 0.000 0.980 63 K CB 0.871 33.392 32.500 0.036 0.000 0.919 63 K HN 0.585 nan 8.250 nan 0.000 0.484 64 S N 0.905 116.630 115.700 0.043 0.000 2.546 64 S HA 0.191 4.666 4.470 0.007 0.000 0.290 64 S C 1.133 175.758 174.600 0.041 0.000 1.290 64 S CA 1.188 59.414 58.200 0.044 0.000 1.069 64 S CB -0.237 62.984 63.200 0.035 0.000 0.846 64 S HN 0.787 nan 8.310 nan 0.000 0.495 65 G N 3.345 112.173 108.800 0.046 0.000 2.175 65 G HA2 -0.221 3.743 3.960 0.007 0.000 0.244 65 G HA3 -0.221 3.743 3.960 0.007 0.000 0.244 65 G C 0.192 175.120 174.900 0.047 0.000 0.982 65 G CA 0.186 45.310 45.100 0.040 0.000 0.641 65 G HN 0.908 nan 8.290 nan 0.000 0.527 66 T N 2.044 116.636 114.554 0.063 0.000 2.901 66 T HA 0.484 4.838 4.350 0.007 0.000 0.301 66 T C 0.488 175.237 174.700 0.082 0.000 1.012 66 T CA 0.924 63.068 62.100 0.074 0.000 1.135 66 T CB 1.234 70.156 68.868 0.090 0.000 0.936 66 T HN 0.219 nan 8.240 nan 0.000 0.539 67 T N 3.482 118.078 114.554 0.069 0.000 2.795 67 T HA 0.514 4.868 4.350 0.007 0.000 0.282 67 T C -0.245 174.505 174.700 0.083 0.000 0.980 67 T CA -0.551 61.589 62.100 0.067 0.000 1.012 67 T CB 0.888 69.780 68.868 0.040 0.000 0.936 67 T HN 0.325 nan 8.240 nan 0.000 0.457 68 V N 3.723 123.697 119.914 0.101 0.000 2.487 68 V HA 0.545 4.669 4.120 0.007 0.000 0.298 68 V C -0.014 176.105 176.094 0.042 0.000 1.028 68 V CA -0.779 61.582 62.300 0.101 0.000 0.860 68 V CB 2.015 34.001 31.823 0.271 0.000 0.991 68 V HN 0.960 nan 8.190 nan 0.000 0.427 69 T N 5.040 119.583 114.554 -0.018 0.000 2.809 69 T HA 0.583 4.938 4.350 0.007 0.000 0.284 69 T C -0.574 174.086 174.700 -0.067 0.000 0.992 69 T CA -0.203 61.895 62.100 -0.004 0.000 0.957 69 T CB 0.675 69.550 68.868 0.013 0.000 0.942 69 T HN 0.272 nan 8.240 nan 0.000 0.439 70 F N 2.763 122.729 119.950 0.027 0.000 2.438 70 F HA 0.357 4.888 4.527 0.007 0.000 0.356 70 F C 1.155 176.972 175.800 0.028 0.000 1.099 70 F CA -0.225 57.809 58.000 0.057 0.000 1.185 70 F CB 0.707 39.762 39.000 0.092 0.000 1.115 70 F HN 0.341 nan 8.300 nan 0.000 0.526 71 Q N 1.436 121.386 119.800 0.250 0.000 2.433 71 Q HA 0.604 4.948 4.340 0.007 0.000 0.279 71 Q C 0.402 176.542 176.000 0.234 0.000 1.105 71 Q CA -0.522 55.408 55.803 0.212 0.000 0.815 71 Q CB 2.445 31.254 28.738 0.120 0.000 1.403 71 Q HN 0.900 nan 8.270 nan 0.000 0.435 72 G N 1.952 110.874 108.800 0.204 0.000 2.575 72 G HA2 -0.330 3.634 3.960 0.007 0.000 0.267 72 G HA3 -0.330 3.634 3.960 0.007 0.000 0.267 72 G C -0.641 174.363 174.900 0.174 0.000 1.264 72 G CA 0.107 45.299 45.100 0.155 0.000 0.935 72 G HN 0.554 nan 8.290 nan 0.000 0.568 73 K N 0.395 120.868 120.400 0.122 0.000 2.316 73 K HA 0.581 4.905 4.320 0.007 0.000 0.267 73 K C -0.165 176.493 176.600 0.097 0.000 1.025 73 K CA -0.163 56.187 56.287 0.106 0.000 0.896 73 K CB 0.622 33.160 32.500 0.062 0.000 1.124 73 K HN 0.540 nan 8.250 nan 0.000 0.451 74 T N 3.134 117.767 114.554 0.132 0.000 2.817 74 T HA 0.240 4.594 4.350 0.007 0.000 0.293 74 T C -0.091 174.549 174.700 -0.099 0.000 0.964 74 T CA -0.367 61.758 62.100 0.040 0.000 1.085 74 T CB 1.103 70.080 68.868 0.181 0.000 0.921 74 T HN 0.781 nan 8.240 nan 0.000 0.502 75 T N -0.044 114.326 114.554 -0.307 0.000 2.838 75 T HA 0.817 5.172 4.350 0.007 0.000 0.292 75 T C -1.280 173.037 174.700 -0.639 0.000 1.113 75 T CA -0.893 61.047 62.100 -0.266 0.000 1.008 75 T CB 1.186 70.039 68.868 -0.026 0.000 1.259 75 T HN 0.314 nan 8.240 nan 0.000 0.520 76 F N -0.373 119.682 119.950 0.175 0.000 2.569 76 F HA 0.665 5.197 4.527 0.007 0.000 0.312 76 F C 0.889 176.819 175.800 0.218 0.000 1.109 76 F CA -0.905 57.224 58.000 0.214 0.000 0.919 76 F CB 1.939 41.111 39.000 0.287 0.000 1.211 76 F HN 1.048 nan 8.300 nan 0.000 0.446 77 G N 0.620 109.610 108.800 0.315 0.000 2.594 77 G HA2 0.140 4.105 3.960 0.007 0.000 0.243 77 G HA3 0.140 4.105 3.960 0.007 0.000 0.243 77 G C -1.635 173.462 174.900 0.328 0.000 1.229 77 G CA -0.157 45.080 45.100 0.230 0.000 0.843 77 G HN 0.645 nan 8.290 nan 0.000 0.578 78 Y N 1.027 121.361 120.300 0.056 0.000 2.336 78 Y HA 0.530 5.084 4.550 0.007 0.000 0.335 78 Y C 0.384 176.306 175.900 0.037 0.000 1.046 78 Y CA -0.263 57.793 58.100 -0.074 0.000 1.198 78 Y CB 0.803 39.044 38.460 -0.364 0.000 1.182 78 Y HN 0.472 nan 8.280 nan 0.000 0.502 79 K N 4.482 124.713 120.400 -0.282 0.000 2.527 79 K HA 0.284 4.609 4.320 0.007 0.000 0.260 79 K C -1.494 175.112 176.600 0.010 0.000 0.937 79 K CA -0.709 55.429 56.287 -0.247 0.000 0.826 79 K CB 1.485 33.881 32.500 -0.174 0.000 1.359 79 K HN 0.701 nan 8.250 nan 0.000 0.434 80 E N 4.426 124.600 120.200 -0.044 0.000 1.996 80 E HA 0.170 4.524 4.350 0.007 0.000 0.280 80 E C -0.801 175.993 176.600 0.322 0.000 1.092 80 E CA -0.253 56.273 56.400 0.211 0.000 0.862 80 E CB 0.428 30.201 29.700 0.123 0.000 1.066 80 E HN 0.386 nan 8.360 nan 0.000 0.396 81 W N 1.743 123.059 121.300 0.027 0.000 2.923 81 W HA 0.301 4.966 4.660 0.008 0.000 0.373 81 W C -0.379 176.100 176.519 -0.067 0.000 1.205 81 W CA -0.841 56.492 57.345 -0.021 0.000 1.180 81 W CB 0.355 29.797 29.460 -0.030 0.000 1.477 81 W HN 0.235 nan 8.180 nan 0.000 0.581 82 E N 0.801 120.833 120.200 -0.280 0.000 2.474 82 E HA 0.322 4.677 4.350 0.007 0.000 0.194 82 E C 1.212 177.280 176.600 -0.887 0.000 1.041 82 E CA 0.915 57.037 56.400 -0.462 0.000 0.874 82 E CB 0.270 29.864 29.700 -0.177 0.000 0.914 82 E HN 0.740 nan 8.360 nan 0.000 0.498 83 G N 2.290 109.971 108.800 -1.864 0.000 2.632 83 G HA2 -0.220 3.744 3.960 0.007 0.000 0.224 83 G HA3 -0.220 3.744 3.960 0.007 0.000 0.224 83 G C -2.622 171.638 174.900 -1.067 0.000 1.341 83 G CA -0.567 43.395 45.100 -1.896 0.000 0.880 83 G HN 0.054 nan 8.290 nan 0.000 0.566 84 P HA 0.440 nan 4.420 nan 0.000 0.279 84 P C 1.239 178.184 177.300 -0.592 0.000 1.252 84 P CA -0.620 61.873 63.100 -1.010 0.000 0.811 84 P CB 0.874 31.695 31.700 -1.465 0.000 1.035 85 L N 0.664 121.572 121.223 -0.526 0.000 2.141 85 L HA 0.080 4.424 4.340 0.007 0.000 0.209 85 L C 1.072 177.867 176.870 -0.125 0.000 1.094 85 L CA 1.301 55.981 54.840 -0.267 0.000 0.763 85 L CB -0.288 41.372 42.059 -0.664 0.000 0.908 85 L HN 0.329 nan 8.230 nan 0.000 0.437 86 I N -1.711 118.620 120.570 -0.399 0.000 2.686 86 I HA 0.249 4.423 4.170 0.007 0.000 0.295 86 I C -0.617 175.139 176.117 -0.601 0.000 1.114 86 I CA -0.260 60.795 61.300 -0.409 0.000 1.038 86 I CB 2.391 40.123 38.000 -0.447 0.000 1.238 86 I HN -0.251 nan 8.210 nan 0.000 0.420 87 S N 4.736 120.141 115.700 -0.492 0.000 2.571 87 S HA 0.759 5.233 4.470 0.007 0.000 0.284 87 S C -1.469 172.911 174.600 -0.368 0.000 1.128 87 S CA -0.318 57.660 58.200 -0.369 0.000 0.970 87 S CB 0.864 63.920 63.200 -0.240 0.000 1.039 87 S HN 0.351 nan 8.310 nan 0.000 0.485 88 F N 2.355 122.191 119.950 -0.190 0.000 2.551 88 F HA 0.718 5.250 4.527 0.007 0.000 0.316 88 F C 0.385 176.225 175.800 0.067 0.000 1.089 88 F CA -0.210 57.777 58.000 -0.021 0.000 0.915 88 F CB 2.414 41.470 39.000 0.093 0.000 1.186 88 F HN 0.608 nan 8.300 nan 0.000 0.456 89 S N 1.410 117.251 115.700 0.235 0.000 2.570 89 S HA 0.982 5.457 4.470 0.007 0.000 0.270 89 S C -0.693 174.004 174.600 0.162 0.000 1.149 89 S CA -0.209 58.109 58.200 0.195 0.000 0.837 89 S CB 1.908 65.191 63.200 0.139 0.000 1.124 89 S HN 1.671 nan 8.310 nan 0.000 0.465 90 G N 0.344 109.227 108.800 0.138 0.000 2.369 90 G HA2 0.390 4.354 3.960 0.007 0.000 0.295 90 G HA3 0.390 4.354 3.960 0.007 0.000 0.295 90 G C -1.184 173.775 174.900 0.099 0.000 1.298 90 G CA -0.273 44.892 45.100 0.108 0.000 0.940 90 G HN 1.068 nan 8.290 nan 0.000 0.536 91 T N 0.507 115.108 114.554 0.078 0.000 2.856 91 T HA 0.558 4.912 4.350 0.007 0.000 0.283 91 T C 0.505 175.242 174.700 0.061 0.000 1.008 91 T CA 0.460 62.599 62.100 0.064 0.000 0.997 91 T CB 1.409 70.306 68.868 0.048 0.000 0.992 91 T HN 1.621 nan 8.240 nan 0.000 0.454 92 N N 1.788 120.521 118.700 0.055 0.000 2.738 92 N HA -0.148 4.597 4.740 0.007 0.000 0.249 92 N C -0.785 174.760 175.510 0.058 0.000 1.047 92 N CA 0.280 53.358 53.050 0.046 0.000 0.707 92 N CB -1.226 37.281 38.487 0.034 0.000 0.937 92 N HN 0.455 nan 8.380 nan 0.000 0.545 93 I N 0.339 120.955 120.570 0.076 0.000 2.385 93 I HA 0.309 4.483 4.170 0.007 0.000 0.294 93 I C 0.455 176.615 176.117 0.072 0.000 0.988 93 I CA -0.356 61.000 61.300 0.095 0.000 1.265 93 I CB 1.322 39.410 38.000 0.147 0.000 1.388 93 I HN 0.140 nan 8.210 nan 0.000 0.480 94 N N 6.917 125.655 118.700 0.063 0.000 2.417 94 N HA 0.504 5.249 4.740 0.007 0.000 0.274 94 N C -0.809 174.724 175.510 0.038 0.000 0.987 94 N CA -0.369 52.706 53.050 0.041 0.000 0.912 94 N CB 2.542 41.045 38.487 0.026 0.000 1.177 94 N HN 0.421 nan 8.380 nan 0.000 0.490 95 I N 2.625 123.200 120.570 0.009 0.000 2.382 95 I HA 0.296 4.470 4.170 0.007 0.000 0.285 95 I C -0.455 175.695 176.117 0.056 0.000 1.007 95 I CA -0.688 60.607 61.300 -0.009 0.000 1.142 95 I CB 0.844 38.725 38.000 -0.198 0.000 1.289 95 I HN 0.225 nan 8.210 nan 0.000 0.453 96 N N 4.067 122.825 118.700 0.095 0.000 2.381 96 N HA 0.658 5.402 4.740 0.007 0.000 0.294 96 N C -0.383 175.156 175.510 0.049 0.000 1.216 96 N CA -0.679 52.409 53.050 0.064 0.000 0.803 96 N CB 2.250 40.755 38.487 0.029 0.000 1.372 96 N HN 0.610 nan 8.380 nan 0.000 0.500 97 G N -0.926 107.813 108.800 -0.103 0.000 2.478 97 G HA2 0.624 4.589 3.960 0.007 0.000 0.317 97 G HA3 0.624 4.589 3.960 0.007 0.000 0.317 97 G C -0.265 174.499 174.900 -0.225 0.000 1.259 97 G CA -0.470 44.289 45.100 -0.568 0.000 0.933 97 G HN 0.648 nan 8.290 nan 0.000 0.478 98 A N 2.049 124.800 122.820 -0.116 0.000 2.366 98 A HA 0.611 4.935 4.320 0.007 0.000 0.250 98 A C 1.072 178.778 177.584 0.203 0.000 1.099 98 A CA -0.186 51.894 52.037 0.071 0.000 0.794 98 A CB 0.149 19.202 19.000 0.087 0.000 1.056 98 A HN 0.856 nan 8.150 nan 0.000 0.499 99 S N -0.227 115.562 115.700 0.147 0.000 2.537 99 S HA 0.410 4.885 4.470 0.007 0.000 0.286 99 S C 1.380 176.073 174.600 0.154 0.000 1.299 99 S CA 0.738 59.024 58.200 0.145 0.000 1.067 99 S CB 0.447 63.700 63.200 0.088 0.000 0.864 99 S HN 2.171 nan 8.310 nan 0.000 0.494 100 G N 1.760 110.643 108.800 0.138 0.000 2.179 100 G HA2 -0.265 3.699 3.960 0.007 0.000 0.260 100 G HA3 -0.265 3.699 3.960 0.007 0.000 0.260 100 G C 0.155 175.114 174.900 0.098 0.000 0.977 100 G CA 0.422 45.577 45.100 0.092 0.000 0.641 100 G HN 1.059 nan 8.290 nan 0.000 0.533 101 H N 0.976 120.100 119.070 0.090 0.000 2.679 101 H HA 0.679 5.239 4.556 0.007 0.000 0.369 101 H C 0.167 175.555 175.328 0.100 0.000 1.178 101 H CA 0.785 56.902 56.048 0.115 0.000 1.419 101 H CB 1.322 31.183 29.762 0.167 0.000 1.458 101 H HN 0.854 nan 8.280 nan 0.000 0.605 102 S N 2.047 117.673 115.700 -0.123 0.000 2.570 102 S HA 0.546 5.020 4.470 0.007 0.000 0.270 102 S C -0.809 173.832 174.600 0.069 0.000 1.149 102 S CA -1.065 57.024 58.200 -0.185 0.000 0.837 102 S CB 1.213 64.355 63.200 -0.096 0.000 1.124 102 S HN 0.617 nan 8.310 nan 0.000 0.465 103 I N 2.018 122.633 120.570 0.075 0.000 2.405 103 I HA 0.357 4.531 4.170 0.007 0.000 0.280 103 I C -1.057 175.137 176.117 0.128 0.000 1.027 103 I CA -0.286 61.126 61.300 0.186 0.000 1.161 103 I CB 1.277 39.441 38.000 0.273 0.000 1.300 103 I HN 0.632 nan 8.210 nan 0.000 0.463 104 D N 5.481 125.976 120.400 0.159 0.000 2.427 104 D HA 0.239 4.883 4.640 0.007 0.000 0.226 104 D C 0.587 177.021 176.300 0.223 0.000 1.076 104 D CA -0.434 53.631 54.000 0.108 0.000 0.849 104 D CB 1.383 42.222 40.800 0.066 0.000 1.052 104 D HN 0.508 nan 8.370 nan 0.000 0.515 105 C N 2.553 121.926 119.300 0.122 0.000 2.500 105 C HA 0.025 4.489 4.460 0.007 0.000 0.273 105 C C 1.154 176.257 174.990 0.190 0.000 1.428 105 C CA -0.117 58.997 59.018 0.161 0.000 1.766 105 C CB -1.338 26.272 27.740 -0.216 0.000 1.817 105 C HN 0.724 nan 8.230 nan 0.000 0.543 106 Q N -0.475 119.363 119.800 0.063 0.000 2.435 106 Q HA -0.201 4.144 4.340 0.007 0.000 0.312 106 Q C 1.211 177.155 176.000 -0.094 0.000 1.333 106 Q CA 0.212 56.004 55.803 -0.018 0.000 0.883 106 Q CB -1.492 27.272 28.738 0.043 0.000 1.170 106 Q HN 0.824 nan 8.270 nan 0.000 0.443 107 G N 0.314 108.900 108.800 -0.356 0.000 2.498 107 G HA2 -0.251 3.713 3.960 0.007 0.000 0.219 107 G HA3 -0.251 3.713 3.960 0.007 0.000 0.219 107 G C 1.323 175.439 174.900 -1.307 0.000 1.119 107 G CA 0.773 45.507 45.100 -0.609 0.000 0.766 107 G HN 0.650 nan 8.290 nan 0.000 0.552 108 S N 0.474 115.329 115.700 -1.409 0.000 2.469 108 S HA -0.082 4.392 4.470 0.007 0.000 0.238 108 S C 2.164 176.576 174.600 -0.313 0.000 0.998 108 S CA 0.883 58.623 58.200 -0.767 0.000 0.957 108 S CB -0.293 62.719 63.200 -0.312 0.000 0.764 108 S HN 0.509 nan 8.310 nan 0.000 0.514 109 R N -0.162 120.144 120.500 -0.323 0.000 2.120 109 R HA 0.039 4.383 4.340 0.007 0.000 0.234 109 R C 1.931 178.058 176.300 -0.288 0.000 1.123 109 R CA 1.709 57.535 56.100 -0.456 0.000 0.975 109 R CB -0.207 29.638 30.300 -0.758 0.000 0.866 109 R HN 0.594 nan 8.270 nan 0.000 0.446 110 W N -0.517 120.785 121.300 0.002 0.000 2.630 110 W HA 0.056 4.720 4.660 0.008 0.000 0.271 110 W C 0.105 176.724 176.519 0.168 0.000 1.244 110 W CA -0.751 56.683 57.345 0.147 0.000 1.353 110 W CB -0.236 29.293 29.460 0.115 0.000 1.080 110 W HN 0.005 nan 8.180 nan 0.000 0.594 111 W N 3.638 125.114 121.300 0.292 0.000 2.343 111 W HA 0.011 4.675 4.660 0.007 0.000 0.337 111 W C 0.649 177.235 176.519 0.112 0.000 1.320 111 W CA 0.277 57.714 57.345 0.154 0.000 1.290 111 W CB -0.341 29.164 29.460 0.075 0.000 1.206 111 W HN 0.134 nan 8.180 nan 0.000 0.565 112 D N -1.201 119.394 120.400 0.325 0.000 2.672 112 D HA 0.043 4.688 4.640 0.007 0.000 0.287 112 D C 0.339 176.741 176.300 0.170 0.000 1.559 112 D CA -0.263 53.863 54.000 0.210 0.000 0.796 112 D CB -0.355 40.560 40.800 0.193 0.000 1.181 112 D HN 0.164 nan 8.370 nan 0.000 0.458 113 S N -0.466 115.330 115.700 0.159 0.000 3.380 113 S HA -0.242 4.232 4.470 0.007 0.000 0.300 113 S C 1.010 175.810 174.600 0.333 0.000 1.255 113 S CA 1.471 59.797 58.200 0.209 0.000 0.963 113 S CB -1.303 61.985 63.200 0.147 0.000 1.106 113 S HN 0.574 nan 8.310 nan 0.000 0.629 114 K N -0.109 120.438 120.400 0.245 0.000 2.464 114 K HA 0.393 4.718 4.320 0.007 0.000 0.206 114 K C 1.536 178.224 176.600 0.147 0.000 1.186 114 K CA 0.345 56.730 56.287 0.163 0.000 0.990 114 K CB 0.747 33.321 32.500 0.123 0.000 1.003 114 K HN 0.441 nan 8.250 nan 0.000 0.562 115 G N 1.865 110.780 108.800 0.191 0.000 2.611 115 G HA2 -0.396 3.568 3.960 0.007 0.000 0.301 115 G HA3 -0.396 3.568 3.960 0.007 0.000 0.301 115 G C 0.665 175.627 174.900 0.104 0.000 1.233 115 G CA 0.793 45.987 45.100 0.157 0.000 0.993 115 G HN 0.354 nan 8.290 nan 0.000 0.553 116 S N -0.010 115.729 115.700 0.065 0.000 2.605 116 S HA 0.235 4.709 4.470 0.007 0.000 0.217 116 S C 1.117 175.740 174.600 0.039 0.000 0.958 116 S CA 0.942 59.165 58.200 0.039 0.000 0.919 116 S CB 0.171 63.381 63.200 0.017 0.000 0.780 116 S HN 0.622 nan 8.310 nan 0.000 0.507 117 N N 0.535 119.263 118.700 0.046 0.000 2.184 117 N HA 0.455 5.199 4.740 0.007 0.000 0.206 117 N C 0.423 175.959 175.510 0.044 0.000 1.151 117 N CA 0.194 53.266 53.050 0.038 0.000 0.878 117 N CB 1.261 39.764 38.487 0.026 0.000 1.014 117 N HN 0.508 nan 8.380 nan 0.000 0.512 118 G N -1.638 107.198 108.800 0.059 0.000 2.488 118 G HA2 0.500 4.464 3.960 0.007 0.000 0.301 118 G HA3 0.500 4.464 3.960 0.007 0.000 0.301 118 G C 0.000 174.953 174.900 0.088 0.000 1.339 118 G CA -0.202 44.937 45.100 0.065 0.000 0.803 118 G HN 0.244 nan 8.290 nan 0.000 0.482 119 G N -0.267 108.586 108.800 0.088 0.000 2.574 119 G HA2 -0.236 3.728 3.960 0.007 0.000 0.286 119 G HA3 -0.236 3.728 3.960 0.007 0.000 0.286 119 G C 0.336 175.309 174.900 0.121 0.000 1.212 119 G CA 0.666 45.830 45.100 0.107 0.000 0.979 119 G HN 0.912 nan 8.290 nan 0.000 0.557 120 K N 1.064 121.560 120.400 0.160 0.000 2.436 120 K HA 0.379 4.704 4.320 0.007 0.000 0.275 120 K C 0.427 177.133 176.600 0.177 0.000 0.999 120 K CA 0.553 56.956 56.287 0.192 0.000 0.980 120 K CB 0.266 32.936 32.500 0.283 0.000 0.919 120 K HN 0.484 nan 8.250 nan 0.000 0.484 121 T N 3.983 118.631 114.554 0.157 0.000 2.834 121 T HA 0.092 4.447 4.350 0.007 0.000 0.298 121 T C -0.128 174.640 174.700 0.113 0.000 0.966 121 T CA -0.026 62.139 62.100 0.107 0.000 1.141 121 T CB 0.208 69.134 68.868 0.097 0.000 0.905 121 T HN 0.328 nan 8.240 nan 0.000 0.535 122 K N 4.345 124.719 120.400 -0.043 0.000 2.378 122 K HA 0.433 4.758 4.320 0.007 0.000 0.252 122 K C -2.759 173.544 176.600 -0.495 0.000 0.931 122 K CA -2.212 53.898 56.287 -0.295 0.000 0.794 122 K CB 2.127 34.520 32.500 -0.179 0.000 1.181 122 K HN 0.296 nan 8.250 nan 0.000 0.425 123 P HA 0.103 nan 4.420 nan 0.000 0.286 123 P C -0.837 176.071 177.300 -0.653 0.000 1.269 123 P CA -0.474 62.090 63.100 -0.893 0.000 0.787 123 P CB 0.736 31.708 31.700 -1.213 0.000 0.920 124 K N 2.537 122.629 120.400 -0.513 0.000 2.469 124 K HA -0.011 4.313 4.320 0.007 0.000 0.274 124 K C 0.735 177.113 176.600 -0.371 0.000 0.983 124 K CA 0.170 56.269 56.287 -0.314 0.000 0.974 124 K CB 0.131 32.546 32.500 -0.141 0.000 0.913 124 K HN 0.457 nan 8.250 nan 0.000 0.493 125 F N 2.236 121.963 119.950 -0.371 0.000 2.135 125 F HA 0.138 4.669 4.527 0.007 0.000 0.280 125 F C 0.238 175.852 175.800 -0.310 0.000 1.109 125 F CA 0.493 58.243 58.000 -0.416 0.000 1.163 125 F CB 0.075 38.845 39.000 -0.384 0.000 1.062 125 F HN 0.374 nan 8.300 nan 0.000 0.496 126 F N 1.125 120.562 119.950 -0.856 0.000 2.499 126 F HA 0.369 4.900 4.527 0.007 0.000 0.333 126 F C -1.669 174.033 175.800 -0.164 0.000 1.138 126 F CA -1.295 56.183 58.000 -0.870 0.000 0.945 126 F CB 0.571 38.722 39.000 -1.415 0.000 1.181 126 F HN -0.128 nan 8.300 nan 0.000 0.435 127 Y N 5.055 125.165 120.300 -0.317 0.000 2.595 127 Y HA 0.469 5.023 4.550 0.008 0.000 0.347 127 Y C 0.476 176.359 175.900 -0.029 0.000 1.025 127 Y CA -1.470 56.394 58.100 -0.393 0.000 1.295 127 Y CB 0.732 38.711 38.460 -0.802 0.000 1.147 127 Y HN 0.663 nan 8.280 nan 0.000 0.515 128 A N 5.435 128.586 122.820 0.552 0.000 3.056 128 A HA 0.270 4.594 4.320 0.007 0.000 0.274 128 A C -0.301 177.594 177.584 0.518 0.000 1.661 128 A CA -0.269 52.123 52.037 0.592 0.000 1.363 128 A CB -0.980 18.371 19.000 0.584 0.000 1.139 128 A HN 0.835 nan 8.150 nan 0.000 0.598 129 H N 0.146 119.342 119.070 0.211 0.000 2.469 129 H HA 0.312 4.873 4.556 0.008 0.000 0.342 129 H C 0.367 175.760 175.328 0.108 0.000 1.115 129 H CA -0.638 55.472 56.048 0.104 0.000 1.204 129 H CB 1.320 31.107 29.762 0.042 0.000 1.492 129 H HN 0.640 nan 8.280 nan 0.000 0.499 130 S N 1.846 117.648 115.700 0.170 0.000 3.682 130 S HA -0.178 4.297 4.470 0.007 0.000 0.354 130 S C -0.065 174.615 174.600 0.133 0.000 1.034 130 S CA 0.133 58.404 58.200 0.118 0.000 1.084 130 S CB -1.217 62.046 63.200 0.105 0.000 0.903 130 S HN 0.431 nan 8.310 nan 0.000 0.470 131 L N 1.088 122.400 121.223 0.148 0.000 2.289 131 L HA 0.463 4.807 4.340 0.007 0.000 0.285 131 L C 0.403 177.332 176.870 0.097 0.000 1.049 131 L CA -0.105 54.820 54.840 0.141 0.000 0.804 131 L CB 1.074 43.237 42.059 0.174 0.000 1.195 131 L HN 0.095 nan 8.230 nan 0.000 0.428 132 K N 2.041 122.490 120.400 0.082 0.000 2.345 132 K HA 0.408 4.732 4.320 0.007 0.000 0.255 132 K C -0.103 176.529 176.600 0.053 0.000 0.934 132 K CA -0.717 55.605 56.287 0.058 0.000 0.801 132 K CB 1.872 34.401 32.500 0.048 0.000 1.137 132 K HN 0.500 nan 8.250 nan 0.000 0.424 133 S N 0.744 116.469 115.700 0.042 0.000 3.559 133 S HA -0.152 4.322 4.470 0.007 0.000 0.369 133 S C -0.362 174.264 174.600 0.042 0.000 0.987 133 S CA 0.708 58.928 58.200 0.034 0.000 1.187 133 S CB -1.236 61.979 63.200 0.025 0.000 0.914 133 S HN 0.670 nan 8.310 nan 0.000 0.480 134 S N 1.130 116.863 115.700 0.055 0.000 2.671 134 S HA 0.762 5.236 4.470 0.007 0.000 0.299 134 S C -0.225 174.414 174.600 0.066 0.000 1.116 134 S CA -0.990 57.248 58.200 0.064 0.000 0.912 134 S CB 1.312 64.563 63.200 0.085 0.000 1.130 134 S HN 0.452 nan 8.310 nan 0.000 0.501 135 N N 0.698 119.436 118.700 0.063 0.000 2.264 135 N HA 0.510 5.254 4.740 0.007 0.000 0.288 135 N C -1.623 173.917 175.510 0.049 0.000 1.094 135 N CA -0.355 52.742 53.050 0.079 0.000 0.817 135 N CB 1.862 40.394 38.487 0.075 0.000 1.604 135 N HN 0.424 nan 8.380 nan 0.000 0.473 136 I N 1.132 121.725 120.570 0.039 0.000 2.378 136 I HA 0.347 4.521 4.170 0.007 0.000 0.291 136 I C -0.010 176.126 176.117 0.032 0.000 0.992 136 I CA -0.448 60.842 61.300 -0.016 0.000 1.154 136 I CB 1.637 39.557 38.000 -0.134 0.000 1.315 136 I HN 0.186 nan 8.210 nan 0.000 0.448 137 K N 4.392 124.814 120.400 0.038 0.000 2.541 137 K HA 0.518 4.843 4.320 0.007 0.000 0.250 137 K C 0.384 177.023 176.600 0.065 0.000 0.950 137 K CA -0.237 56.089 56.287 0.066 0.000 0.805 137 K CB 1.716 34.237 32.500 0.035 0.000 1.166 137 K HN 0.803 nan 8.250 nan 0.000 0.430 138 G N 3.324 112.176 108.800 0.086 0.000 2.153 138 G HA2 -0.259 3.706 3.960 0.007 0.000 0.252 138 G HA3 -0.259 3.706 3.960 0.007 0.000 0.252 138 G C 0.031 175.066 174.900 0.225 0.000 0.994 138 G CA 0.208 45.385 45.100 0.129 0.000 0.698 138 G HN 0.485 nan 8.290 nan 0.000 0.521 139 L N 0.180 121.518 121.223 0.191 0.000 2.453 139 L HA 0.242 4.586 4.340 0.007 0.000 0.272 139 L C 0.633 177.681 176.870 0.296 0.000 1.182 139 L CA -0.209 54.825 54.840 0.323 0.000 0.858 139 L CB 0.618 42.820 42.059 0.238 0.000 1.120 139 L HN 0.221 nan 8.230 nan 0.000 0.474 140 N N 2.906 121.770 118.700 0.274 0.000 2.626 140 N HA 0.344 5.088 4.740 0.007 0.000 0.242 140 N C -1.250 174.249 175.510 -0.018 0.000 1.005 140 N CA -0.331 52.706 53.050 -0.021 0.000 0.905 140 N CB 1.139 39.415 38.487 -0.351 0.000 1.128 140 N HN 0.226 nan 8.380 nan 0.000 0.512 141 V N 4.375 124.302 119.914 0.021 0.000 2.459 141 V HA 0.531 4.655 4.120 0.007 0.000 0.295 141 V C -0.136 175.894 176.094 -0.107 0.000 1.029 141 V CA -0.718 61.542 62.300 -0.067 0.000 0.874 141 V CB 1.379 33.143 31.823 -0.098 0.000 0.985 141 V HN 0.449 nan 8.190 nan 0.000 0.438 142 L N 4.426 125.571 121.223 -0.129 0.000 2.362 142 L HA 0.636 4.980 4.340 0.007 0.000 0.275 142 L C 0.033 176.852 176.870 -0.085 0.000 0.998 142 L CA -0.900 53.898 54.840 -0.069 0.000 0.820 142 L CB 1.690 43.736 42.059 -0.022 0.000 1.270 142 L HN 0.630 nan 8.230 nan 0.000 0.415 143 N N 0.867 119.577 118.700 0.017 0.000 2.727 143 N HA -0.142 4.602 4.740 0.007 0.000 0.251 143 N C 0.035 175.544 175.510 -0.001 0.000 1.040 143 N CA 1.150 54.280 53.050 0.134 0.000 0.712 143 N CB -1.101 37.392 38.487 0.011 0.000 0.912 143 N HN 0.957 nan 8.380 nan 0.000 0.545 144 T N -2.652 111.865 114.554 -0.063 0.000 2.940 144 T HA 0.254 4.608 4.350 0.007 0.000 0.309 144 T C -1.103 173.621 174.700 0.039 0.000 1.056 144 T CA -1.164 60.812 62.100 -0.207 0.000 1.137 144 T CB 1.568 70.250 68.868 -0.310 0.000 0.976 144 T HN -0.095 nan 8.240 nan 0.000 0.547 145 P HA -0.052 nan 4.420 nan 0.000 0.215 145 P C 1.090 178.477 177.300 0.144 0.000 1.157 145 P CA 1.274 64.286 63.100 -0.147 0.000 0.868 145 P CB -0.077 31.123 31.700 -0.833 0.000 0.788 146 V N -5.818 114.073 119.914 -0.038 0.000 6.802 146 V HA 0.350 4.474 4.120 0.007 0.000 0.292 146 V C -0.458 175.615 176.094 -0.036 0.000 1.681 146 V CA -0.813 61.484 62.300 -0.005 0.000 0.630 146 V CB -0.793 31.003 31.823 -0.044 0.000 1.595 146 V HN -0.326 nan 8.190 nan 0.000 0.370 147 Q N 0.785 120.562 119.800 -0.038 0.000 2.395 147 Q HA 0.653 4.998 4.340 0.007 0.000 0.271 147 Q C 0.624 176.622 176.000 -0.003 0.000 1.026 147 Q CA 0.813 56.607 55.803 -0.015 0.000 0.900 147 Q CB 1.145 29.894 28.738 0.019 0.000 1.266 147 Q HN 0.839 nan 8.270 nan 0.000 0.430 148 A N 2.246 125.061 122.820 -0.008 0.000 2.250 148 A HA 0.245 4.569 4.320 0.007 0.000 0.222 148 A C -0.322 177.271 177.584 0.015 0.000 1.768 148 A CA 0.234 52.276 52.037 0.009 0.000 0.660 148 A CB -0.058 18.882 19.000 -0.100 0.000 1.318 148 A HN 0.621 nan 8.150 nan 0.000 0.527 149 F N 0.880 120.871 119.950 0.068 0.000 2.411 149 F HA 0.478 5.010 4.527 0.008 0.000 0.355 149 F C 0.746 176.657 175.800 0.186 0.000 1.117 149 F CA -0.088 57.996 58.000 0.139 0.000 1.139 149 F CB 1.572 40.626 39.000 0.090 0.000 1.120 149 F HN 0.124 nan 8.300 nan 0.000 0.493 150 S N 5.525 121.459 115.700 0.390 0.000 2.422 150 S HA 0.621 5.095 4.470 0.007 0.000 0.308 150 S C -0.607 174.235 174.600 0.403 0.000 1.097 150 S CA -0.528 57.866 58.200 0.323 0.000 1.099 150 S CB -0.061 63.281 63.200 0.236 0.000 0.976 150 S HN 0.509 nan 8.310 nan 0.000 0.471 151 I N 5.915 126.661 120.570 0.292 0.000 2.330 151 I HA 0.430 4.604 4.170 0.007 0.000 0.289 151 I C 0.126 176.279 176.117 0.060 0.000 1.001 151 I CA -0.446 60.997 61.300 0.238 0.000 1.193 151 I CB 1.084 39.196 38.000 0.187 0.000 1.345 151 I HN 0.592 nan 8.210 nan 0.000 0.461 152 N N 3.826 122.494 118.700 -0.054 0.000 2.324 152 N HA 0.155 4.899 4.740 0.007 0.000 0.285 152 N C -0.427 174.960 175.510 -0.205 0.000 1.076 152 N CA -0.252 52.618 53.050 -0.301 0.000 0.864 152 N CB 2.089 40.093 38.487 -0.804 0.000 1.632 152 N HN 0.522 nan 8.380 nan 0.000 0.478 153 S N -0.403 115.220 115.700 -0.127 0.000 3.581 153 S HA -0.191 4.283 4.470 0.007 0.000 0.354 153 S C 0.029 174.630 174.600 0.000 0.000 1.059 153 S CA 0.842 59.007 58.200 -0.059 0.000 1.060 153 S CB -1.678 61.484 63.200 -0.064 0.000 0.908 153 S HN 0.831 nan 8.310 nan 0.000 0.475 154 A N 0.730 123.559 122.820 0.015 0.000 2.327 154 A HA 0.655 4.979 4.320 0.007 0.000 0.283 154 A C 0.501 178.103 177.584 0.029 0.000 1.127 154 A CA -0.208 51.857 52.037 0.046 0.000 0.810 154 A CB 0.683 19.720 19.000 0.062 0.000 1.066 154 A HN 0.373 nan 8.150 nan 0.000 0.492 155 T N 1.835 116.411 114.554 0.035 0.000 2.963 155 T HA 0.525 4.879 4.350 0.007 0.000 0.328 155 T C -0.669 174.047 174.700 0.027 0.000 1.048 155 T CA 0.195 62.310 62.100 0.024 0.000 1.033 155 T CB 0.512 69.392 68.868 0.021 0.000 1.010 155 T HN 1.044 nan 8.240 nan 0.000 0.469 156 T N 2.649 117.216 114.554 0.022 0.000 3.245 156 T HA -0.145 4.209 4.350 0.007 0.000 0.434 156 T C -0.567 174.154 174.700 0.034 0.000 0.770 156 T CA -0.061 62.052 62.100 0.022 0.000 2.278 156 T CB -1.181 67.695 68.868 0.014 0.000 1.692 156 T HN 0.546 nan 8.240 nan 0.000 0.677 157 L N 2.384 123.628 121.223 0.035 0.000 2.349 157 L HA 0.762 5.106 4.340 0.007 0.000 0.278 157 L C 0.389 177.278 176.870 0.031 0.000 0.996 157 L CA 0.050 54.914 54.840 0.041 0.000 0.825 157 L CB 1.504 43.588 42.059 0.042 0.000 1.243 157 L HN 0.488 nan 8.230 nan 0.000 0.412 158 G N 4.152 112.995 108.800 0.072 0.000 2.356 158 G HA2 0.554 4.518 3.960 0.007 0.000 0.298 158 G HA3 0.554 4.518 3.960 0.007 0.000 0.298 158 G C -1.236 173.659 174.900 -0.009 0.000 1.145 158 G CA -0.381 44.775 45.100 0.093 0.000 0.850 158 G HN 0.497 nan 8.290 nan 0.000 0.487 159 V N 3.259 123.006 119.914 -0.279 0.000 2.385 159 V HA 0.272 4.396 4.120 0.007 0.000 0.277 159 V C -1.272 174.569 176.094 -0.422 0.000 1.012 159 V CA -0.758 61.354 62.300 -0.313 0.000 0.832 159 V CB 0.179 31.730 31.823 -0.454 0.000 1.028 159 V HN 0.666 nan 8.190 nan 0.000 0.436 160 Y N 2.213 122.421 120.300 -0.153 0.000 2.335 160 Y HA 0.467 5.021 4.550 0.007 0.000 0.338 160 Y C 0.813 176.654 175.900 -0.097 0.000 0.977 160 Y CA -0.762 57.268 58.100 -0.117 0.000 1.114 160 Y CB 1.473 39.898 38.460 -0.058 0.000 1.182 160 Y HN 0.722 nan 8.280 nan 0.000 0.463 161 D N 0.806 121.223 120.400 0.028 0.000 2.837 161 D HA -0.155 4.490 4.640 0.007 0.000 0.230 161 D C -0.737 175.590 176.300 0.045 0.000 1.152 161 D CA 0.460 54.482 54.000 0.038 0.000 0.736 161 D CB -1.345 39.500 40.800 0.075 0.000 1.084 161 D HN 0.167 nan 8.370 nan 0.000 0.429 162 V N 0.890 120.816 119.914 0.021 0.000 2.530 162 V HA 0.244 4.369 4.120 0.007 0.000 0.282 162 V C 1.148 177.311 176.094 0.114 0.000 1.048 162 V CA -0.186 62.156 62.300 0.070 0.000 0.997 162 V CB 1.373 33.212 31.823 0.026 0.000 0.987 162 V HN 0.068 nan 8.190 nan 0.000 0.477 163 I N 6.095 126.733 120.570 0.114 0.000 2.354 163 I HA 0.479 4.653 4.170 0.007 0.000 0.292 163 I C -0.475 175.696 176.117 0.090 0.000 0.989 163 I CA -0.250 61.104 61.300 0.090 0.000 1.188 163 I CB 1.557 39.590 38.000 0.057 0.000 1.342 163 I HN 0.421 nan 8.210 nan 0.000 0.457 164 I N 5.453 126.064 120.570 0.067 0.000 2.420 164 I HA 0.212 4.386 4.170 0.007 0.000 0.282 164 I C -0.792 175.325 176.117 -0.000 0.000 1.019 164 I CA -0.262 61.049 61.300 0.019 0.000 1.130 164 I CB 1.406 39.393 38.000 -0.021 0.000 1.262 164 I HN 0.460 nan 8.210 nan 0.000 0.454 165 D N 5.815 126.209 120.400 -0.009 0.000 2.473 165 D HA 0.236 4.881 4.640 0.007 0.000 0.226 165 D C 0.057 176.365 176.300 0.014 0.000 1.089 165 D CA -0.165 53.836 54.000 0.001 0.000 0.883 165 D CB 0.655 41.460 40.800 0.008 0.000 1.029 165 D HN 0.305 nan 8.370 nan 0.000 0.517 166 N N 1.097 119.798 118.700 0.002 0.000 2.238 166 N HA -0.052 4.693 4.740 0.007 0.000 0.222 166 N C 1.588 177.071 175.510 -0.046 0.000 1.133 166 N CA 0.042 53.105 53.050 0.022 0.000 0.854 166 N CB 0.603 39.069 38.487 -0.036 0.000 1.041 166 N HN 0.369 nan 8.380 nan 0.000 0.510 167 S N 0.164 115.851 115.700 -0.023 0.000 2.402 167 S HA -0.187 4.288 4.470 0.007 0.000 0.233 167 S C 2.036 176.608 174.600 -0.046 0.000 1.030 167 S CA 1.098 59.273 58.200 -0.042 0.000 1.003 167 S CB -0.233 62.959 63.200 -0.013 0.000 0.813 167 S HN 0.274 nan 8.310 nan 0.000 0.477 168 A N 1.658 124.497 122.820 0.032 0.000 2.070 168 A HA 0.235 4.559 4.320 0.007 0.000 0.220 168 A C 2.335 179.898 177.584 -0.034 0.000 1.159 168 A CA 1.327 53.422 52.037 0.097 0.000 0.656 168 A CB -1.656 17.503 19.000 0.265 0.000 0.800 168 A HN 0.696 nan 8.150 nan 0.000 0.453 169 G N -0.018 108.529 108.800 -0.420 0.000 2.462 169 G HA2 -0.245 3.719 3.960 0.007 0.000 0.220 169 G HA3 -0.245 3.719 3.960 0.007 0.000 0.220 169 G C 1.021 175.592 174.900 -0.549 0.000 1.121 169 G CA 1.127 45.623 45.100 -1.007 0.000 0.758 169 G HN 0.488 nan 8.290 nan 0.000 0.559 170 D N 0.594 120.808 120.400 -0.310 0.000 2.144 170 D HA -0.093 4.551 4.640 0.007 0.000 0.199 170 D C 2.571 178.778 176.300 -0.154 0.000 0.984 170 D CA 1.623 55.498 54.000 -0.209 0.000 0.834 170 D CB -0.108 40.618 40.800 -0.123 0.000 0.955 170 D HN 0.521 nan 8.370 nan 0.000 0.465 171 S N -1.511 114.124 115.700 -0.108 0.000 2.663 171 S HA 0.562 5.036 4.470 0.007 0.000 0.243 171 S C 0.875 175.470 174.600 -0.008 0.000 1.009 171 S CA -0.149 58.022 58.200 -0.049 0.000 0.988 171 S CB 1.064 64.254 63.200 -0.017 0.000 0.896 171 S HN 0.151 nan 8.310 nan 0.000 0.502 172 A N 0.413 123.223 122.820 -0.018 0.000 2.605 172 A HA 0.739 5.064 4.320 0.007 0.000 0.292 172 A C 1.217 178.881 177.584 0.133 0.000 1.055 172 A CA -0.010 52.108 52.037 0.136 0.000 0.969 172 A CB -0.420 18.798 19.000 0.364 0.000 1.236 172 A HN 1.463 nan 8.150 nan 0.000 0.534 173 G N -0.682 108.051 108.800 -0.112 0.000 2.132 173 G HA2 0.027 3.992 3.960 0.007 0.000 0.228 173 G HA3 0.027 3.992 3.960 0.007 0.000 0.228 173 G C 0.682 175.325 174.900 -0.428 0.000 1.000 173 G CA 0.144 45.148 45.100 -0.160 0.000 0.693 173 G HN 1.531 nan 8.290 nan 0.000 0.515 174 G N -0.320 107.938 108.800 -0.903 0.000 2.398 174 G HA2 0.523 4.488 3.960 0.007 0.000 0.246 174 G HA3 0.523 4.488 3.960 0.007 0.000 0.246 174 G C -0.375 174.020 174.900 -0.841 0.000 1.289 174 G CA 0.044 44.373 45.100 -1.286 0.000 0.869 174 G HN 0.482 nan 8.290 nan 0.000 0.543 175 H N 0.294 119.164 119.070 -0.332 0.000 3.046 175 H HA 0.195 4.756 4.556 0.007 0.000 0.361 175 H C 0.500 175.759 175.328 -0.115 0.000 1.235 175 H CA -0.837 55.109 56.048 -0.170 0.000 1.146 175 H CB 1.336 31.055 29.762 -0.072 0.000 1.859 175 H HN 0.770 nan 8.280 nan 0.000 0.548 176 N N -0.256 118.475 118.700 0.051 0.000 2.735 176 N HA -0.182 4.563 4.740 0.007 0.000 0.248 176 N C -0.280 175.211 175.510 -0.031 0.000 1.083 176 N CA 0.993 54.044 53.050 0.003 0.000 0.703 176 N CB -0.830 37.676 38.487 0.032 0.000 1.005 176 N HN 0.622 nan 8.380 nan 0.000 0.550 177 T N -2.959 111.545 114.554 -0.083 0.000 3.341 177 T HA 0.184 4.539 4.350 0.007 0.000 0.234 177 T C -0.105 174.536 174.700 -0.098 0.000 0.890 177 T CA -0.733 61.315 62.100 -0.087 0.000 0.952 177 T CB -0.033 68.756 68.868 -0.132 0.000 1.146 177 T HN 0.034 nan 8.240 nan 0.000 0.591 178 D N 1.527 121.882 120.400 -0.075 0.000 2.506 178 D HA 0.330 4.974 4.640 0.007 0.000 0.234 178 D C 1.243 177.490 176.300 -0.088 0.000 1.143 178 D CA 0.197 54.158 54.000 -0.065 0.000 0.871 178 D CB 0.684 41.473 40.800 -0.018 0.000 1.190 178 D HN 0.388 nan 8.370 nan 0.000 0.459 179 A N 2.015 124.759 122.820 -0.127 0.000 1.850 179 A HA 0.102 4.427 4.320 0.007 0.000 0.212 179 A C 0.266 177.518 177.584 -0.553 0.000 1.208 179 A CA 0.693 52.520 52.037 -0.350 0.000 0.609 179 A CB 0.040 18.835 19.000 -0.342 0.000 0.860 179 A HN 0.456 nan 8.150 nan 0.000 0.448 180 F N 0.751 120.785 119.950 0.140 0.000 2.539 180 F HA 0.406 4.938 4.527 0.008 0.000 0.328 180 F C -1.291 174.559 175.800 0.084 0.000 1.148 180 F CA -1.271 56.815 58.000 0.144 0.000 0.940 180 F CB 1.720 40.781 39.000 0.101 0.000 1.194 180 F HN -0.006 nan 8.300 nan 0.000 0.438 181 D N 3.359 123.903 120.400 0.240 0.000 2.344 181 D HA 0.496 5.140 4.640 0.007 0.000 0.239 181 D C -0.738 175.642 176.300 0.132 0.000 1.064 181 D CA -0.148 53.937 54.000 0.141 0.000 0.829 181 D CB 2.764 43.623 40.800 0.099 0.000 1.129 181 D HN 0.146 nan 8.370 nan 0.000 0.506 182 V N 1.350 121.311 119.914 0.079 0.000 2.448 182 V HA 0.828 4.952 4.120 0.007 0.000 0.295 182 V C 0.588 176.683 176.094 0.002 0.000 1.025 182 V CA -0.635 61.693 62.300 0.046 0.000 0.859 182 V CB 1.905 33.747 31.823 0.031 0.000 0.988 182 V HN 0.646 nan 8.190 nan 0.000 0.431 183 G N 1.255 110.040 108.800 -0.024 0.000 2.696 183 G HA2 0.516 4.480 3.960 0.007 0.000 0.295 183 G HA3 0.516 4.480 3.960 0.007 0.000 0.295 183 G C -0.191 174.670 174.900 -0.064 0.000 1.398 183 G CA -0.363 44.708 45.100 -0.048 0.000 0.920 183 G HN 0.833 nan 8.290 nan 0.000 0.492 184 S N -0.488 115.180 115.700 -0.054 0.000 3.491 184 S HA -0.163 4.311 4.470 0.007 0.000 0.371 184 S C 0.594 175.167 174.600 -0.045 0.000 0.980 184 S CA 1.219 59.388 58.200 -0.051 0.000 1.204 184 S CB -1.381 61.779 63.200 -0.067 0.000 0.915 184 S HN 0.945 nan 8.310 nan 0.000 0.482 185 S N 0.303 115.985 115.700 -0.031 0.000 2.599 185 S HA 0.851 5.325 4.470 0.007 0.000 0.287 185 S C 0.115 174.707 174.600 -0.012 0.000 1.105 185 S CA -0.384 57.805 58.200 -0.018 0.000 0.899 185 S CB 2.349 65.543 63.200 -0.010 0.000 1.100 185 S HN 0.634 nan 8.310 nan 0.000 0.482 186 T N -2.196 112.355 114.554 -0.005 0.000 2.900 186 T HA 0.681 5.036 4.350 0.007 0.000 0.295 186 T C 0.529 175.230 174.700 0.002 0.000 1.044 186 T CA -0.093 62.004 62.100 -0.004 0.000 0.995 186 T CB 1.200 70.066 68.868 -0.003 0.000 1.072 186 T HN 1.539 nan 8.240 nan 0.000 0.473 187 G N 1.019 109.820 108.800 0.003 0.000 2.295 187 G HA2 -0.149 3.815 3.960 0.007 0.000 0.287 187 G HA3 -0.149 3.815 3.960 0.007 0.000 0.287 187 G C -0.085 174.828 174.900 0.021 0.000 1.055 187 G CA 0.021 45.128 45.100 0.012 0.000 0.922 187 G HN 1.172 nan 8.290 nan 0.000 0.503 188 V N 0.280 120.198 119.914 0.007 0.000 2.432 188 V HA 0.536 4.661 4.120 0.007 0.000 0.275 188 V C -0.041 176.043 176.094 -0.017 0.000 1.043 188 V CA -0.551 61.742 62.300 -0.012 0.000 0.925 188 V CB 1.496 33.297 31.823 -0.035 0.000 0.985 188 V HN 0.375 nan 8.190 nan 0.000 0.466 189 Y N 6.021 126.200 120.300 -0.202 0.000 2.402 189 Y HA 0.602 5.156 4.550 0.006 0.000 0.325 189 Y C -0.370 175.241 175.900 -0.481 0.000 1.009 189 Y CA -0.687 57.239 58.100 -0.291 0.000 1.278 189 Y CB 1.099 39.414 38.460 -0.240 0.000 1.105 189 Y HN 0.559 nan 8.280 nan 0.000 0.476 190 I N 4.842 124.981 120.570 -0.720 0.000 2.321 190 I HA 0.394 4.568 4.170 0.007 0.000 0.291 190 I C -0.173 175.300 176.117 -1.073 0.000 0.998 190 I CA -0.472 60.306 61.300 -0.870 0.000 1.227 190 I CB 1.418 38.889 38.000 -0.881 0.000 1.368 190 I HN 0.500 nan 8.210 nan 0.000 0.466 191 S N 4.292 119.434 115.700 -0.930 0.000 2.557 191 S HA 0.643 5.118 4.470 0.007 0.000 0.291 191 S C 0.479 174.798 174.600 -0.468 0.000 1.116 191 S CA 0.186 57.955 58.200 -0.720 0.000 0.992 191 S CB 1.500 64.401 63.200 -0.497 0.000 1.028 191 S HN 1.095 nan 8.310 nan 0.000 0.484 192 G N 2.461 111.022 108.800 -0.398 0.000 2.160 192 G HA2 -0.110 3.855 3.960 0.007 0.000 0.251 192 G HA3 -0.110 3.855 3.960 0.007 0.000 0.251 192 G C 0.446 175.240 174.900 -0.177 0.000 1.008 192 G CA 0.180 45.153 45.100 -0.212 0.000 0.724 192 G HN 1.505 nan 8.290 nan 0.000 0.514 193 A N -0.256 122.394 122.820 -0.284 0.000 2.498 193 A HA 0.506 4.830 4.320 0.007 0.000 0.239 193 A C 0.596 178.211 177.584 0.051 0.000 1.068 193 A CA 0.479 52.478 52.037 -0.063 0.000 0.766 193 A CB 0.337 19.353 19.000 0.027 0.000 1.003 193 A HN 0.623 nan 8.150 nan 0.000 0.497 194 N N 1.865 120.627 118.700 0.104 0.000 2.483 194 N HA 0.466 5.210 4.740 0.007 0.000 0.267 194 N C -1.775 173.803 175.510 0.113 0.000 0.998 194 N CA -0.165 52.943 53.050 0.096 0.000 0.918 194 N CB 1.579 40.101 38.487 0.058 0.000 1.215 194 N HN 0.286 nan 8.380 nan 0.000 0.500 195 V N 3.657 123.643 119.914 0.120 0.000 2.540 195 V HA 0.460 4.585 4.120 0.007 0.000 0.302 195 V C -0.414 175.704 176.094 0.041 0.000 1.035 195 V CA -0.698 61.655 62.300 0.087 0.000 0.873 195 V CB 1.876 33.774 31.823 0.125 0.000 0.992 195 V HN 0.465 nan 8.190 nan 0.000 0.428 196 K N 5.031 125.436 120.400 0.008 0.000 2.535 196 K HA 0.597 4.922 4.320 0.007 0.000 0.253 196 K C -0.624 175.945 176.600 -0.051 0.000 0.953 196 K CA -0.601 55.677 56.287 -0.016 0.000 0.863 196 K CB 1.616 34.110 32.500 -0.010 0.000 1.111 196 K HN 0.872 nan 8.250 nan 0.000 0.431 197 N N 0.972 119.625 118.700 -0.079 0.000 3.526 197 N HA 0.154 4.898 4.740 0.007 0.000 0.328 197 N C -0.481 174.925 175.510 -0.173 0.000 1.601 197 N CA -0.654 52.317 53.050 -0.132 0.000 0.834 197 N CB 0.637 39.048 38.487 -0.126 0.000 1.983 197 N HN 0.204 nan 8.380 nan 0.000 0.579 198 Q N -0.682 118.980 119.800 -0.230 0.000 2.118 198 Q HA 0.487 4.831 4.340 0.007 0.000 0.219 198 Q C -1.131 174.586 176.000 -0.471 0.000 0.794 198 Q CA -0.160 55.486 55.803 -0.261 0.000 1.035 198 Q CB 0.841 29.427 28.738 -0.254 0.000 1.177 198 Q HN 0.577 nan 8.270 nan 0.000 0.478 199 D N -1.071 119.031 120.400 -0.498 0.000 3.057 199 D HA 0.096 4.741 4.640 0.007 0.000 0.328 199 D C -1.019 175.093 176.300 -0.313 0.000 1.317 199 D CA -0.495 53.099 54.000 -0.678 0.000 0.973 199 D CB 1.299 41.927 40.800 -0.286 0.000 1.424 199 D HN -0.187 nan 8.370 nan 0.000 0.569 200 D N 0.883 121.217 120.400 -0.110 0.000 2.533 200 D HA -0.056 4.589 4.640 0.007 0.000 0.236 200 D C 1.127 177.401 176.300 -0.043 0.000 1.137 200 D CA 0.161 54.148 54.000 -0.021 0.000 0.867 200 D CB 0.893 41.697 40.800 0.006 0.000 1.170 200 D HN 0.315 nan 8.370 nan 0.000 0.474 201 c N 3.224 121.800 118.600 -0.041 0.000 2.429 201 c HA -0.009 4.566 4.570 0.007 0.000 0.277 201 c C 0.683 174.780 174.090 0.011 0.000 1.262 201 c CA 0.365 56.680 56.329 -0.023 0.000 1.733 201 c CB -0.510 41.959 42.510 -0.068 0.000 2.010 201 c HN 0.553 nan 8.230 nan 0.000 0.483 202 L N 0.139 121.306 121.223 -0.093 0.000 2.455 202 L HA 0.715 5.059 4.340 0.007 0.000 0.264 202 L C -0.903 175.942 176.870 -0.042 0.000 0.968 202 L CA -0.171 54.630 54.840 -0.064 0.000 0.827 202 L CB 1.636 43.492 42.059 -0.340 0.000 1.317 202 L HN 0.073 nan 8.230 nan 0.000 0.407 203 A N 6.090 128.917 122.820 0.011 0.000 2.375 203 A HA 0.707 5.032 4.320 0.007 0.000 0.291 203 A C -0.961 176.623 177.584 -0.000 0.000 1.160 203 A CA -0.285 51.749 52.037 -0.005 0.000 0.747 203 A CB 0.439 19.442 19.000 0.003 0.000 1.170 203 A HN 0.638 nan 8.150 nan 0.000 0.458 204 I N 3.509 124.064 120.570 -0.025 0.000 2.287 204 I HA 0.136 4.310 4.170 0.007 0.000 0.290 204 I C 0.488 176.589 176.117 -0.027 0.000 1.069 204 I CA -0.549 60.736 61.300 -0.026 0.000 1.237 204 I CB 0.856 38.828 38.000 -0.047 0.000 1.418 204 I HN 0.672 nan 8.210 nan 0.000 0.481 205 N N 3.727 122.414 118.700 -0.020 0.000 2.376 205 N HA -0.020 4.724 4.740 0.007 0.000 0.177 205 N C 0.295 175.790 175.510 -0.024 0.000 1.024 205 N CA 0.520 53.555 53.050 -0.024 0.000 0.893 205 N CB 0.329 38.804 38.487 -0.021 0.000 0.980 205 N HN 0.695 nan 8.380 nan 0.000 0.439 206 S N -1.896 113.789 115.700 -0.025 0.000 2.578 206 S HA 0.713 5.188 4.470 0.007 0.000 0.272 206 S C -0.498 174.086 174.600 -0.026 0.000 1.145 206 S CA -0.312 57.873 58.200 -0.024 0.000 0.835 206 S CB 2.189 65.374 63.200 -0.024 0.000 1.104 206 S HN 0.399 nan 8.310 nan 0.000 0.458 207 G N 0.157 108.942 108.800 -0.025 0.000 2.345 207 G HA2 0.449 4.413 3.960 0.007 0.000 0.310 207 G HA3 0.449 4.413 3.960 0.007 0.000 0.310 207 G C -1.352 173.534 174.900 -0.024 0.000 1.476 207 G CA -0.332 44.753 45.100 -0.025 0.000 0.978 207 G HN 1.028 nan 8.290 nan 0.000 0.656 208 T N 0.673 115.214 114.554 -0.021 0.000 2.861 208 T HA 0.568 4.923 4.350 0.007 0.000 0.287 208 T C 0.246 174.935 174.700 -0.018 0.000 1.003 208 T CA 0.091 62.180 62.100 -0.019 0.000 0.977 208 T CB 1.485 70.345 68.868 -0.013 0.000 0.996 208 T HN 1.825 nan 8.240 nan 0.000 0.448 209 N N 2.529 121.217 118.700 -0.022 0.000 2.648 209 N HA -0.152 4.593 4.740 0.007 0.000 0.265 209 N C -1.040 174.458 175.510 -0.020 0.000 1.100 209 N CA 0.273 53.313 53.050 -0.017 0.000 0.715 209 N CB -1.199 37.285 38.487 -0.005 0.000 0.881 209 N HN 0.490 nan 8.380 nan 0.000 0.548 210 I N 0.948 121.492 120.570 -0.043 0.000 2.404 210 I HA 0.420 4.594 4.170 0.007 0.000 0.293 210 I C 0.599 176.658 176.117 -0.096 0.000 0.992 210 I CA -0.311 60.952 61.300 -0.062 0.000 1.149 210 I CB 1.543 39.502 38.000 -0.068 0.000 1.315 210 I HN 0.181 nan 8.210 nan 0.000 0.446 211 T N 6.335 120.809 114.554 -0.133 0.000 2.848 211 T HA 0.511 4.866 4.350 0.007 0.000 0.285 211 T C -0.974 173.533 174.700 -0.323 0.000 0.995 211 T CA -0.395 61.567 62.100 -0.231 0.000 0.970 211 T CB 1.631 70.339 68.868 -0.266 0.000 0.976 211 T HN 0.316 nan 8.240 nan 0.000 0.441 212 F N 2.548 122.243 119.950 -0.425 0.000 2.507 212 F HA 0.673 5.204 4.527 0.006 0.000 0.328 212 F C -0.245 175.319 175.800 -0.394 0.000 1.136 212 F CA -0.199 57.538 58.000 -0.437 0.000 0.930 212 F CB 1.748 40.552 39.000 -0.327 0.000 1.166 212 F HN 0.531 nan 8.300 nan 0.000 0.436 213 T N 3.315 117.422 114.554 -0.744 0.000 2.894 213 T HA 0.510 4.865 4.350 0.007 0.000 0.309 213 T C 0.186 174.589 174.700 -0.494 0.000 1.208 213 T CA 0.070 61.892 62.100 -0.463 0.000 1.016 213 T CB 1.257 69.894 68.868 -0.385 0.000 1.192 213 T HN 1.425 nan 8.240 nan 0.000 0.491 214 G N 1.612 110.261 108.800 -0.252 0.000 2.225 214 G HA2 -0.089 3.875 3.960 0.007 0.000 0.267 214 G HA3 -0.089 3.875 3.960 0.007 0.000 0.267 214 G C 0.480 175.267 174.900 -0.188 0.000 1.024 214 G CA 0.327 45.319 45.100 -0.179 0.000 0.784 214 G HN 1.100 nan 8.290 nan 0.000 0.507 215 G N -1.385 107.312 108.800 -0.171 0.000 2.437 215 G HA2 0.681 4.646 3.960 0.007 0.000 0.319 215 G HA3 0.681 4.646 3.960 0.007 0.000 0.319 215 G C -0.320 174.652 174.900 0.119 0.000 1.158 215 G CA 0.237 45.309 45.100 -0.048 0.000 0.899 215 G HN 0.579 nan 8.290 nan 0.000 0.502 216 T N -0.058 114.574 114.554 0.130 0.000 2.809 216 T HA 0.418 4.772 4.350 0.007 0.000 0.284 216 T C -0.736 174.049 174.700 0.141 0.000 0.992 216 T CA -0.242 61.925 62.100 0.113 0.000 0.957 216 T CB 0.948 69.854 68.868 0.064 0.000 0.942 216 T HN 0.544 nan 8.240 nan 0.000 0.439 217 c N 2.828 121.496 118.600 0.115 0.000 2.340 217 c HA 0.823 5.397 4.570 0.007 0.000 0.323 217 c C 0.520 174.638 174.090 0.047 0.000 1.260 217 c CA -0.762 55.620 56.329 0.087 0.000 1.464 217 c CB 0.486 43.030 42.510 0.056 0.000 2.156 217 c HN 0.862 nan 8.230 nan 0.000 0.476 218 S N 1.407 117.126 115.700 0.032 0.000 2.526 218 S HA 0.681 5.155 4.470 0.007 0.000 0.293 218 S C 0.748 175.346 174.600 -0.004 0.000 1.092 218 S CA 0.812 59.022 58.200 0.015 0.000 0.980 218 S CB 1.230 64.439 63.200 0.014 0.000 1.048 218 S HN 1.873 nan 8.310 nan 0.000 0.483 219 G N 2.742 111.540 108.800 -0.004 0.000 2.267 219 G HA2 -0.212 3.752 3.960 0.007 0.000 0.257 219 G HA3 -0.212 3.752 3.960 0.007 0.000 0.257 219 G C 0.733 175.621 174.900 -0.021 0.000 0.998 219 G CA 0.528 45.617 45.100 -0.019 0.000 0.620 219 G HN 1.282 nan 8.290 nan 0.000 0.529 220 G N -1.552 107.233 108.800 -0.024 0.000 2.714 220 G HA2 0.551 4.515 3.960 0.007 0.000 0.197 220 G HA3 0.551 4.515 3.960 0.007 0.000 0.197 220 G C 0.284 175.241 174.900 0.094 0.000 1.449 220 G CA 0.230 45.284 45.100 -0.076 0.000 1.065 220 G HN 0.499 nan 8.290 nan 0.000 0.575 221 H N -0.663 118.404 119.070 -0.006 0.000 2.592 221 H HA 0.404 4.965 4.556 0.007 0.000 0.279 221 H C 1.195 176.519 175.328 -0.006 0.000 1.089 221 H CA -0.144 55.906 56.048 0.004 0.000 1.150 221 H CB 0.594 30.363 29.762 0.011 0.000 1.575 221 H HN 0.949 nan 8.280 nan 0.000 0.547 222 G N 1.109 109.958 108.800 0.083 0.000 2.548 222 G HA2 -0.213 3.751 3.960 0.007 0.000 0.208 222 G HA3 -0.213 3.751 3.960 0.007 0.000 0.208 222 G C -1.063 173.812 174.900 -0.042 0.000 1.308 222 G CA -0.935 44.175 45.100 0.016 0.000 0.924 222 G HN 0.114 nan 8.290 nan 0.000 0.540 223 L N 1.379 122.568 121.223 -0.057 0.000 2.283 223 L HA 0.572 4.917 4.340 0.007 0.000 0.281 223 L C 0.176 177.059 176.870 0.021 0.000 1.033 223 L CA -0.485 54.292 54.840 -0.105 0.000 0.848 223 L CB 1.437 43.421 42.059 -0.125 0.000 1.226 223 L HN 0.492 nan 8.230 nan 0.000 0.429 224 S N 3.965 119.650 115.700 -0.025 0.000 2.482 224 S HA 0.585 5.059 4.470 0.007 0.000 0.303 224 S C -0.207 174.392 174.600 -0.001 0.000 1.091 224 S CA -0.605 57.597 58.200 0.003 0.000 1.057 224 S CB 1.935 65.118 63.200 -0.027 0.000 1.031 224 S HN 0.251 nan 8.310 nan 0.000 0.485 225 I N 3.175 123.761 120.570 0.027 0.000 2.325 225 I HA 0.587 4.762 4.170 0.007 0.000 0.291 225 I C 1.050 177.139 176.117 -0.046 0.000 1.019 225 I CA 0.609 61.903 61.300 -0.010 0.000 1.302 225 I CB -0.196 37.811 38.000 0.011 0.000 1.401 225 I HN 0.952 nan 8.210 nan 0.000 0.485 226 G N 4.870 113.637 108.800 -0.054 0.000 2.483 226 G HA2 -0.142 3.822 3.960 0.007 0.000 0.521 226 G HA3 -0.142 3.822 3.960 0.007 0.000 0.521 226 G C -0.496 174.348 174.900 -0.094 0.000 1.278 226 G CA -0.875 44.178 45.100 -0.079 0.000 0.965 226 G HN 0.542 nan 8.290 nan 0.000 0.504 227 S N -0.908 114.719 115.700 -0.121 0.000 2.552 227 S HA 0.387 4.861 4.470 0.007 0.000 0.289 227 S C 0.611 175.175 174.600 -0.060 0.000 1.304 227 S CA 0.078 58.200 58.200 -0.129 0.000 1.063 227 S CB 0.957 64.092 63.200 -0.109 0.000 0.848 227 S HN 1.191 nan 8.310 nan 0.000 0.499 228 V N 3.184 123.071 119.914 -0.045 0.000 2.398 228 V HA 0.849 4.974 4.120 0.007 0.000 0.286 228 V C 0.597 176.691 176.094 -0.000 0.000 1.026 228 V CA 0.132 62.421 62.300 -0.018 0.000 0.868 228 V CB 0.533 32.348 31.823 -0.013 0.000 0.982 228 V HN 1.190 nan 8.190 nan 0.000 0.443 229 G N 2.976 111.778 108.800 0.003 0.000 2.484 229 G HA2 0.493 4.458 3.960 0.007 0.000 0.685 229 G HA3 0.493 4.458 3.960 0.007 0.000 0.685 229 G C 0.463 175.371 174.900 0.014 0.000 1.294 229 G CA -0.281 44.826 45.100 0.012 0.000 0.879 229 G HN 1.897 nan 8.290 nan 0.000 0.646 230 G N -0.653 108.156 108.800 0.015 0.000 2.168 230 G HA2 -0.202 3.763 3.960 0.007 0.000 0.263 230 G HA3 -0.202 3.763 3.960 0.007 0.000 0.263 230 G C 0.591 175.497 174.900 0.010 0.000 0.977 230 G CA 1.753 46.862 45.100 0.016 0.000 0.659 230 G HN 0.966 nan 8.290 nan 0.000 0.533 231 R N -0.462 120.040 120.500 0.004 0.000 2.944 231 R HA 0.651 4.995 4.340 0.007 0.000 0.233 231 R C 2.043 178.340 176.300 -0.005 0.000 1.346 231 R CA -0.086 56.013 56.100 -0.002 0.000 1.082 231 R CB 0.480 30.775 30.300 -0.008 0.000 1.434 231 R HN 0.305 nan 8.270 nan 0.000 0.510 232 S N -0.782 114.911 115.700 -0.010 0.000 2.402 232 S HA -0.091 4.384 4.470 0.007 0.000 0.229 232 S C 0.474 175.066 174.600 -0.013 0.000 1.021 232 S CA 0.940 59.133 58.200 -0.011 0.000 0.974 232 S CB 0.011 63.201 63.200 -0.016 0.000 0.800 232 S HN 0.534 nan 8.310 nan 0.000 0.484 233 D N 1.004 121.394 120.400 -0.017 0.000 2.593 233 D HA 0.367 5.011 4.640 0.007 0.000 0.251 233 D C -1.073 175.219 176.300 -0.014 0.000 1.140 233 D CA -0.523 53.467 54.000 -0.017 0.000 0.855 233 D CB 1.012 41.797 40.800 -0.026 0.000 1.267 233 D HN 0.072 nan 8.370 nan 0.000 0.532 234 N N 2.397 121.092 118.700 -0.008 0.000 2.365 234 N HA 0.099 4.844 4.740 0.007 0.000 0.257 234 N C -0.836 174.672 175.510 -0.003 0.000 1.287 234 N CA -0.205 52.842 53.050 -0.005 0.000 0.882 234 N CB 1.373 39.861 38.487 0.001 0.000 1.250 234 N HN 0.221 nan 8.380 nan 0.000 0.507 235 T N 0.868 115.418 114.554 -0.007 0.000 2.791 235 T HA 0.390 4.744 4.350 0.007 0.000 0.288 235 T C 0.016 174.710 174.700 -0.010 0.000 0.999 235 T CA -0.338 61.759 62.100 -0.005 0.000 0.952 235 T CB 2.302 71.168 68.868 -0.004 0.000 0.938 235 T HN -0.247 nan 8.240 nan 0.000 0.444 236 V N 4.384 124.292 119.914 -0.009 0.000 2.384 236 V HA 0.597 4.722 4.120 0.007 0.000 0.287 236 V C -0.012 176.073 176.094 -0.015 0.000 1.020 236 V CA -0.693 61.597 62.300 -0.017 0.000 0.850 236 V CB 1.543 33.353 31.823 -0.022 0.000 0.987 236 V HN 0.734 nan 8.190 nan 0.000 0.436 237 K N 3.049 123.437 120.400 -0.020 0.000 2.535 237 K HA 0.534 4.859 4.320 0.007 0.000 0.250 237 K C -0.924 175.661 176.600 -0.025 0.000 0.948 237 K CA -0.331 55.947 56.287 -0.016 0.000 0.796 237 K CB 1.767 34.262 32.500 -0.008 0.000 1.216 237 K HN 0.734 nan 8.250 nan 0.000 0.432 238 T N 0.823 115.360 114.554 -0.029 0.000 2.702 238 T HA -0.103 4.251 4.350 0.007 0.000 0.487 238 T C -0.789 173.877 174.700 -0.057 0.000 0.797 238 T CA 0.326 62.405 62.100 -0.036 0.000 2.578 238 T CB -1.101 67.754 68.868 -0.023 0.000 1.695 238 T HN 0.292 nan 8.240 nan 0.000 0.564 239 V N 3.095 122.957 119.914 -0.087 0.000 2.709 239 V HA 0.734 4.859 4.120 0.007 0.000 0.308 239 V C 0.331 176.323 176.094 -0.169 0.000 1.062 239 V CA -0.716 61.506 62.300 -0.131 0.000 0.901 239 V CB 2.710 34.434 31.823 -0.165 0.000 1.003 239 V HN 0.807 nan 8.190 nan 0.000 0.425 240 T N 5.906 120.356 114.554 -0.174 0.000 2.809 240 T HA 0.669 5.024 4.350 0.007 0.000 0.284 240 T C -0.513 174.042 174.700 -0.242 0.000 0.992 240 T CA -0.120 61.865 62.100 -0.192 0.000 0.957 240 T CB 0.811 69.609 68.868 -0.117 0.000 0.942 240 T HN 0.412 nan 8.240 nan 0.000 0.439 241 I N 3.791 124.156 120.570 -0.341 0.000 2.411 241 I HA 0.511 4.685 4.170 0.007 0.000 0.284 241 I C 0.032 176.054 176.117 -0.157 0.000 1.012 241 I CA -0.488 60.638 61.300 -0.289 0.000 1.119 241 I CB 1.380 39.008 38.000 -0.620 0.000 1.261 241 I HN 0.686 nan 8.210 nan 0.000 0.448 242 S N 3.781 119.452 115.700 -0.048 0.000 2.579 242 S HA 0.497 4.971 4.470 0.007 0.000 0.272 242 S C -0.357 174.237 174.600 -0.009 0.000 1.141 242 S CA -0.868 57.311 58.200 -0.034 0.000 0.843 242 S CB 1.804 64.966 63.200 -0.063 0.000 1.122 242 S HN 0.622 nan 8.310 nan 0.000 0.468 243 N N 0.147 118.845 118.700 -0.004 0.000 2.725 243 N HA -0.130 4.615 4.740 0.007 0.000 0.251 243 N C -0.851 174.664 175.510 0.008 0.000 1.031 243 N CA 1.249 54.295 53.050 -0.007 0.000 0.720 243 N CB -1.739 36.732 38.487 -0.028 0.000 0.930 243 N HN 0.678 nan 8.380 nan 0.000 0.543 244 S N -0.292 115.437 115.700 0.049 0.000 2.599 244 S HA 0.636 5.111 4.470 0.007 0.000 0.287 244 S C -0.071 174.574 174.600 0.074 0.000 1.105 244 S CA -1.109 57.147 58.200 0.094 0.000 0.899 244 S CB 2.555 65.893 63.200 0.230 0.000 1.100 244 S HN 0.312 nan 8.310 nan 0.000 0.482 245 K N 1.039 121.486 120.400 0.078 0.000 2.270 245 K HA 0.699 5.024 4.320 0.007 0.000 0.255 245 K C -1.405 175.229 176.600 0.057 0.000 0.936 245 K CA -0.614 55.704 56.287 0.053 0.000 0.809 245 K CB 1.227 33.750 32.500 0.038 0.000 1.131 245 K HN 0.506 nan 8.250 nan 0.000 0.427 246 I N 2.943 123.535 120.570 0.037 0.000 2.418 246 I HA 0.297 4.471 4.170 0.007 0.000 0.287 246 I C -0.547 175.583 176.117 0.022 0.000 1.008 246 I CA -1.262 60.055 61.300 0.029 0.000 1.104 246 I CB 1.910 39.919 38.000 0.015 0.000 1.264 246 I HN 0.528 nan 8.210 nan 0.000 0.438 247 V N 2.439 122.367 119.914 0.023 0.000 2.789 247 V HA 0.573 4.698 4.120 0.007 0.000 0.311 247 V C -0.020 176.083 176.094 0.016 0.000 1.073 247 V CA -0.862 61.448 62.300 0.018 0.000 0.921 247 V CB 1.739 33.573 31.823 0.018 0.000 1.009 247 V HN 0.832 nan 8.190 nan 0.000 0.426 248 N N 1.450 120.157 118.700 0.012 0.000 2.714 248 N HA -0.168 4.576 4.740 0.007 0.000 0.252 248 N C -0.004 175.517 175.510 0.018 0.000 1.014 248 N CA 1.397 54.453 53.050 0.010 0.000 0.735 248 N CB -1.036 37.454 38.487 0.005 0.000 0.924 248 N HN 0.964 nan 8.380 nan 0.000 0.540 249 S N -0.757 114.959 115.700 0.027 0.000 2.599 249 S HA 0.364 4.838 4.470 0.007 0.000 0.294 249 S C 0.807 175.440 174.600 0.056 0.000 1.094 249 S CA -0.836 57.395 58.200 0.052 0.000 0.931 249 S CB 2.228 65.458 63.200 0.049 0.000 1.093 249 S HN 0.042 nan 8.310 nan 0.000 0.488 250 D N 1.460 121.920 120.400 0.100 0.000 2.117 250 D HA 0.049 4.694 4.640 0.007 0.000 0.198 250 D C 0.129 176.444 176.300 0.025 0.000 0.982 250 D CA 1.384 55.404 54.000 0.034 0.000 0.828 250 D CB 0.110 40.890 40.800 -0.034 0.000 0.967 250 D HN 0.395 nan 8.370 nan 0.000 0.464 251 N N -1.215 117.524 118.700 0.065 0.000 2.321 251 N HA 0.436 5.181 4.740 0.007 0.000 0.290 251 N C 0.545 176.081 175.510 0.043 0.000 1.212 251 N CA -0.444 52.654 53.050 0.081 0.000 0.767 251 N CB 2.162 40.710 38.487 0.103 0.000 1.494 251 N HN 0.056 nan 8.380 nan 0.000 0.479 252 G N -0.009 108.801 108.800 0.017 0.000 2.606 252 G HA2 0.163 4.128 3.960 0.007 0.000 0.213 252 G HA3 0.163 4.128 3.960 0.007 0.000 0.213 252 G C -0.261 174.584 174.900 -0.090 0.000 2.020 252 G CA 0.088 45.169 45.100 -0.030 0.000 0.814 252 G HN 0.326 nan 8.290 nan 0.000 0.685 253 V N 1.439 121.227 119.914 -0.210 0.000 2.455 253 V HA 0.512 4.636 4.120 0.007 0.000 0.273 253 V C 0.204 176.096 176.094 -0.338 0.000 1.045 253 V CA -0.165 61.850 62.300 -0.474 0.000 0.976 253 V CB 0.882 32.203 31.823 -0.836 0.000 0.993 253 V HN 0.496 nan 8.190 nan 0.000 0.475 254 R N 5.137 125.489 120.500 -0.248 0.000 2.574 254 R HA 0.720 5.064 4.340 0.007 0.000 0.288 254 R C -1.649 174.593 176.300 -0.097 0.000 1.004 254 R CA -0.622 55.397 56.100 -0.135 0.000 0.895 254 R CB 1.607 31.874 30.300 -0.056 0.000 1.191 254 R HN 0.697 nan 8.270 nan 0.000 0.444 255 I N 3.984 124.495 120.570 -0.099 0.000 2.466 255 I HA 0.394 4.568 4.170 0.007 0.000 0.289 255 I C -0.830 175.237 176.117 -0.083 0.000 1.026 255 I CA -0.860 60.401 61.300 -0.064 0.000 1.078 255 I CB 2.210 40.186 38.000 -0.040 0.000 1.249 255 I HN 0.476 nan 8.210 nan 0.000 0.429 256 K N 4.175 124.498 120.400 -0.127 0.000 2.397 256 K HA 0.655 4.979 4.320 0.007 0.000 0.253 256 K C -0.644 175.887 176.600 -0.115 0.000 0.932 256 K CA -0.774 55.398 56.287 -0.192 0.000 0.795 256 K CB 2.639 34.783 32.500 -0.595 0.000 1.159 256 K HN 0.688 nan 8.250 nan 0.000 0.424 257 T N -2.068 112.477 114.554 -0.015 0.000 2.924 257 T HA 0.459 4.814 4.350 0.007 0.000 0.291 257 T C -0.234 174.514 174.700 0.081 0.000 1.045 257 T CA -0.807 61.304 62.100 0.019 0.000 1.015 257 T CB 1.315 70.202 68.868 0.033 0.000 1.103 257 T HN 0.149 nan 8.240 nan 0.000 0.496 258 V N 2.772 122.726 119.914 0.068 0.000 2.488 258 V HA 0.356 4.480 4.120 0.007 0.000 0.277 258 V C 1.080 177.221 176.094 0.077 0.000 1.046 258 V CA -0.493 61.865 62.300 0.096 0.000 0.986 258 V CB 1.212 33.076 31.823 0.067 0.000 0.989 258 V HN 1.140 nan 8.190 nan 0.000 0.475 259 S N 4.372 120.123 115.700 0.085 0.000 2.596 259 S HA 0.300 4.775 4.470 0.007 0.000 0.298 259 S C 1.398 176.019 174.600 0.036 0.000 1.255 259 S CA 0.781 59.012 58.200 0.051 0.000 1.083 259 S CB -0.415 62.807 63.200 0.038 0.000 0.837 259 S HN 1.822 nan 8.310 nan 0.000 0.499 260 G N 3.019 111.835 108.800 0.027 0.000 2.205 260 G HA2 -0.183 3.781 3.960 0.007 0.000 0.261 260 G HA3 -0.183 3.781 3.960 0.007 0.000 0.261 260 G C 0.351 175.263 174.900 0.020 0.000 0.980 260 G CA 0.214 45.326 45.100 0.020 0.000 0.632 260 G HN 1.404 nan 8.290 nan 0.000 0.533 261 A N -0.616 122.219 122.820 0.025 0.000 2.272 261 A HA 0.806 5.130 4.320 0.007 0.000 0.275 261 A C 0.580 178.175 177.584 0.019 0.000 1.096 261 A CA 1.081 53.131 52.037 0.022 0.000 0.822 261 A CB 0.866 19.881 19.000 0.026 0.000 1.088 261 A HN 1.355 nan 8.150 nan 0.000 0.495 262 T N -1.214 113.349 114.554 0.015 0.000 2.856 262 T HA 0.686 5.040 4.350 0.007 0.000 0.283 262 T C 0.039 174.746 174.700 0.013 0.000 1.008 262 T CA 0.540 62.648 62.100 0.013 0.000 0.997 262 T CB 1.015 69.889 68.868 0.010 0.000 0.992 262 T HN 2.110 nan 8.240 nan 0.000 0.454 263 G N 1.985 110.793 108.800 0.014 0.000 2.360 263 G HA2 0.514 4.479 3.960 0.007 0.000 0.276 263 G HA3 0.514 4.479 3.960 0.007 0.000 0.276 263 G C -1.105 173.805 174.900 0.017 0.000 1.256 263 G CA -0.056 45.051 45.100 0.012 0.000 0.890 263 G HN 1.633 nan 8.290 nan 0.000 0.486 264 S N -1.954 113.756 115.700 0.017 0.000 2.543 264 S HA 0.667 5.141 4.470 0.007 0.000 0.274 264 S C -1.615 172.998 174.600 0.022 0.000 1.149 264 S CA -0.572 57.643 58.200 0.025 0.000 0.866 264 S CB 1.773 64.987 63.200 0.025 0.000 1.111 264 S HN 1.527 nan 8.310 nan 0.000 0.457 265 V N 2.675 122.610 119.914 0.035 0.000 2.376 265 V HA 0.806 4.931 4.120 0.007 0.000 0.287 265 V C -0.233 175.883 176.094 0.037 0.000 1.015 265 V CA -0.135 62.181 62.300 0.026 0.000 0.834 265 V CB 0.895 32.735 31.823 0.028 0.000 1.001 265 V HN 1.179 nan 8.190 nan 0.000 0.428 266 S N 2.300 118.013 115.700 0.021 0.000 2.569 266 S HA 0.795 5.269 4.470 0.007 0.000 0.280 266 S C 0.451 175.054 174.600 0.005 0.000 1.111 266 S CA -0.128 58.089 58.200 0.028 0.000 0.887 266 S CB 1.936 65.158 63.200 0.036 0.000 1.095 266 S HN 2.171 nan 8.310 nan 0.000 0.476 267 G N 0.478 109.283 108.800 0.008 0.000 2.295 267 G HA2 -0.156 3.809 3.960 0.007 0.000 0.287 267 G HA3 -0.156 3.809 3.960 0.007 0.000 0.287 267 G C -0.213 174.663 174.900 -0.040 0.000 1.055 267 G CA 0.081 45.176 45.100 -0.008 0.000 0.922 267 G HN 1.228 nan 8.290 nan 0.000 0.503 268 V N 0.372 120.253 119.914 -0.056 0.000 2.439 268 V HA 0.709 4.834 4.120 0.007 0.000 0.282 268 V C 0.580 176.613 176.094 -0.102 0.000 1.039 268 V CA -0.010 62.231 62.300 -0.099 0.000 0.913 268 V CB 1.897 33.669 31.823 -0.085 0.000 0.983 268 V HN 0.376 nan 8.190 nan 0.000 0.460 269 T N 4.833 119.296 114.554 -0.153 0.000 2.840 269 T HA 0.538 4.892 4.350 0.007 0.000 0.287 269 T C -1.088 173.484 174.700 -0.214 0.000 0.991 269 T CA -0.246 61.780 62.100 -0.123 0.000 0.964 269 T CB 0.611 69.426 68.868 -0.089 0.000 0.954 269 T HN 0.408 nan 8.240 nan 0.000 0.438 270 Y N 2.387 122.574 120.300 -0.188 0.000 2.328 270 Y HA 0.556 5.109 4.550 0.006 0.000 0.337 270 Y C 0.790 176.589 175.900 -0.168 0.000 1.008 270 Y CA -0.492 57.498 58.100 -0.183 0.000 1.129 270 Y CB 1.452 39.764 38.460 -0.247 0.000 1.185 270 Y HN 0.686 nan 8.280 nan 0.000 0.476 271 S N 0.741 116.446 115.700 0.008 0.000 2.536 271 S HA 0.614 5.088 4.470 0.007 0.000 0.271 271 S C 0.058 174.653 174.600 -0.008 0.000 1.134 271 S CA -0.582 57.608 58.200 -0.017 0.000 0.897 271 S CB 1.555 64.737 63.200 -0.029 0.000 1.094 271 S HN 1.442 nan 8.310 nan 0.000 0.473 272 G N 1.761 110.554 108.800 -0.012 0.000 2.338 272 G HA2 -0.156 3.808 3.960 0.007 0.000 0.296 272 G HA3 -0.156 3.808 3.960 0.007 0.000 0.296 272 G C -0.257 174.647 174.900 0.005 0.000 1.040 272 G CA 0.173 45.270 45.100 -0.006 0.000 1.004 272 G HN 0.859 nan 8.290 nan 0.000 0.509 273 I N 1.503 122.075 120.570 0.003 0.000 2.339 273 I HA 0.414 4.589 4.170 0.007 0.000 0.290 273 I C 0.921 177.037 176.117 -0.002 0.000 0.994 273 I CA -0.414 60.895 61.300 0.014 0.000 1.191 273 I CB 0.989 39.004 38.000 0.025 0.000 1.343 273 I HN 0.339 nan 8.210 nan 0.000 0.458 274 T N 5.690 120.249 114.554 0.008 0.000 2.829 274 T HA 0.792 5.147 4.350 0.007 0.000 0.282 274 T C -0.410 174.293 174.700 0.006 0.000 0.990 274 T CA -0.722 61.381 62.100 0.005 0.000 1.028 274 T CB 1.548 70.421 68.868 0.009 0.000 0.951 274 T HN 0.357 nan 8.240 nan 0.000 0.460 275 L N 2.298 123.521 121.223 0.001 0.000 2.362 275 L HA 0.754 5.099 4.340 0.007 0.000 0.271 275 L C 0.049 176.923 176.870 0.006 0.000 1.002 275 L CA -0.961 53.880 54.840 0.002 0.000 0.818 275 L CB 2.225 44.281 42.059 -0.005 0.000 1.298 275 L HN 0.795 nan 8.230 nan 0.000 0.420 276 S N 2.871 118.576 115.700 0.008 0.000 2.736 276 S HA 0.285 4.759 4.470 0.007 0.000 0.285 276 S C -0.218 174.386 174.600 0.007 0.000 1.163 276 S CA -0.572 57.633 58.200 0.008 0.000 1.025 276 S CB 0.647 63.852 63.200 0.009 0.000 1.030 276 S HN 0.819 nan 8.310 nan 0.000 0.486 277 N N 3.660 122.363 118.700 0.004 0.000 2.708 277 N HA -0.134 4.610 4.740 0.007 0.000 0.255 277 N C -0.645 174.866 175.510 0.001 0.000 1.046 277 N CA 0.230 53.280 53.050 0.001 0.000 0.715 277 N CB -0.680 37.807 38.487 0.001 0.000 0.895 277 N HN 0.526 nan 8.380 nan 0.000 0.545 278 I N 1.268 121.838 120.570 0.001 0.000 2.416 278 I HA 0.101 4.275 4.170 0.007 0.000 0.288 278 I C 1.751 177.857 176.117 -0.019 0.000 1.051 278 I CA 0.150 61.450 61.300 0.001 0.000 1.375 278 I CB 0.733 38.740 38.000 0.011 0.000 1.407 278 I HN 0.319 nan 8.210 nan 0.000 0.516 279 A N 6.393 129.196 122.820 -0.029 0.000 1.903 279 A HA -0.071 4.253 4.320 0.007 0.000 0.213 279 A C 2.144 179.655 177.584 -0.122 0.000 1.185 279 A CA 1.075 53.077 52.037 -0.058 0.000 0.628 279 A CB 0.035 19.009 19.000 -0.044 0.000 0.830 279 A HN 0.763 nan 8.150 nan 0.000 0.446 280 K N -2.890 117.412 120.400 -0.163 0.000 2.267 280 K HA 0.228 4.552 4.320 0.007 0.000 0.213 280 K C -0.948 175.334 176.600 -0.530 0.000 1.060 280 K CA 0.272 56.328 56.287 -0.386 0.000 0.935 280 K CB 0.364 32.637 32.500 -0.377 0.000 1.096 280 K HN 0.322 nan 8.250 nan 0.000 0.468 281 Y N -0.689 119.614 120.300 0.004 0.000 2.396 281 Y HA 0.313 4.868 4.550 0.008 0.000 0.332 281 Y C 0.741 176.647 175.900 0.011 0.000 1.034 281 Y CA -0.903 57.213 58.100 0.027 0.000 1.057 281 Y CB 1.974 40.476 38.460 0.069 0.000 1.220 281 Y HN 0.217 nan 8.280 nan 0.000 0.440 282 G N 2.830 111.728 108.800 0.163 0.000 2.480 282 G HA2 -0.095 3.869 3.960 0.007 0.000 0.216 282 G HA3 -0.095 3.869 3.960 0.007 0.000 0.216 282 G C 0.276 175.199 174.900 0.038 0.000 1.200 282 G CA 0.834 45.980 45.100 0.076 0.000 0.782 282 G HN 0.515 nan 8.290 nan 0.000 0.554 283 I N -0.510 120.101 120.570 0.068 0.000 2.498 283 I HA 0.511 4.686 4.170 0.007 0.000 0.290 283 I C -1.292 174.851 176.117 0.043 0.000 1.032 283 I CA -0.803 60.487 61.300 -0.016 0.000 1.073 283 I CB 2.871 40.838 38.000 -0.055 0.000 1.251 283 I HN -0.051 nan 8.210 nan 0.000 0.426 284 V N 8.039 127.925 119.914 -0.048 0.000 2.569 284 V HA 0.607 4.732 4.120 0.007 0.000 0.301 284 V C -1.192 174.829 176.094 -0.122 0.000 1.044 284 V CA -0.229 61.986 62.300 -0.141 0.000 0.874 284 V CB 1.876 33.508 31.823 -0.317 0.000 1.002 284 V HN 0.586 nan 8.190 nan 0.000 0.424 285 I N 7.246 127.746 120.570 -0.117 0.000 2.439 285 I HA 0.587 4.761 4.170 0.007 0.000 0.285 285 I C -0.518 175.522 176.117 -0.128 0.000 1.021 285 I CA -0.190 61.077 61.300 -0.055 0.000 1.091 285 I CB 1.808 39.867 38.000 0.098 0.000 1.242 285 I HN 0.812 nan 8.210 nan 0.000 0.439 286 E N 5.252 125.405 120.200 -0.077 0.000 2.343 286 E HA 0.424 4.778 4.350 0.007 0.000 0.278 286 E C -1.344 175.284 176.600 0.046 0.000 0.910 286 E CA -0.898 55.458 56.400 -0.074 0.000 0.757 286 E CB 1.783 31.419 29.700 -0.108 0.000 1.218 286 E HN 0.482 nan 8.360 nan 0.000 0.435 287 Q N 1.420 121.240 119.800 0.033 0.000 2.241 287 Q HA 0.105 4.449 4.340 0.007 0.000 0.296 287 Q C -0.703 175.342 176.000 0.076 0.000 0.889 287 Q CA -0.055 55.784 55.803 0.061 0.000 1.089 287 Q CB 0.351 29.109 28.738 0.033 0.000 1.195 287 Q HN 0.552 nan 8.270 nan 0.000 0.451 288 D N -1.337 119.135 120.400 0.119 0.000 2.740 288 D HA -0.008 4.636 4.640 0.007 0.000 0.301 288 D C -0.754 175.567 176.300 0.034 0.000 1.408 288 D CA -0.476 53.559 54.000 0.059 0.000 0.808 288 D CB -0.334 40.471 40.800 0.008 0.000 1.128 288 D HN -0.004 nan 8.370 nan 0.000 0.465 289 Y N 1.497 121.803 120.300 0.010 0.000 2.359 289 Y HA 0.369 4.923 4.550 0.007 0.000 0.334 289 Y C 0.467 176.376 175.900 0.014 0.000 1.058 289 Y CA -0.122 57.988 58.100 0.016 0.000 1.244 289 Y CB 1.118 39.587 38.460 0.015 0.000 1.187 289 Y HN 0.025 nan 8.280 nan 0.000 0.510 290 E N 3.916 124.138 120.200 0.038 0.000 2.265 290 E HA 0.236 4.590 4.350 0.007 0.000 0.262 290 E C -0.688 175.934 176.600 0.038 0.000 0.889 290 E CA -0.512 55.912 56.400 0.040 0.000 0.789 290 E CB 0.470 30.171 29.700 0.003 0.000 1.221 290 E HN 0.732 nan 8.360 nan 0.000 0.414 291 N N 3.241 121.979 118.700 0.063 0.000 2.725 291 N HA -0.249 4.496 4.740 0.007 0.000 0.249 291 N C 0.611 176.172 175.510 0.084 0.000 1.103 291 N CA 1.421 54.506 53.050 0.059 0.000 0.707 291 N CB -1.341 37.165 38.487 0.032 0.000 1.043 291 N HN 0.970 nan 8.380 nan 0.000 0.553 292 G N -1.788 107.110 108.800 0.164 0.000 2.176 292 G HA2 -0.288 3.677 3.960 0.007 0.000 0.253 292 G HA3 -0.288 3.677 3.960 0.007 0.000 0.253 292 G C -0.045 175.002 174.900 0.245 0.000 0.979 292 G CA 0.600 45.853 45.100 0.255 0.000 0.641 292 G HN 1.195 nan 8.290 nan 0.000 0.530 293 S N -0.196 115.501 115.700 -0.006 0.000 2.536 293 S HA 0.760 5.235 4.470 0.007 0.000 0.287 293 S C -3.059 171.200 174.600 -0.568 0.000 1.101 293 S CA -1.769 56.268 58.200 -0.271 0.000 0.950 293 S CB 3.162 66.293 63.200 -0.114 0.000 1.056 293 S HN 0.076 nan 8.310 nan 0.000 0.481 294 P HA 0.177 nan 4.420 nan 0.000 0.268 294 P C 0.943 178.109 177.300 -0.223 0.000 1.204 294 P CA -0.222 62.551 63.100 -0.544 0.000 0.768 294 P CB 0.444 31.942 31.700 -0.336 0.000 0.842 295 T N -1.143 113.327 114.554 -0.140 0.000 3.044 295 T HA 0.245 4.600 4.350 0.007 0.000 0.250 295 T C 1.437 176.121 174.700 -0.027 0.000 1.081 295 T CA 0.605 62.665 62.100 -0.067 0.000 1.040 295 T CB -0.675 68.166 68.868 -0.044 0.000 0.962 295 T HN 0.589 nan 8.240 nan 0.000 0.506 296 G N 0.911 109.709 108.800 -0.004 0.000 2.205 296 G HA2 -0.229 3.735 3.960 0.007 0.000 0.261 296 G HA3 -0.229 3.735 3.960 0.007 0.000 0.261 296 G C 0.220 175.140 174.900 0.032 0.000 0.980 296 G CA 0.324 45.450 45.100 0.043 0.000 0.632 296 G HN 0.756 nan 8.290 nan 0.000 0.533 297 T N 3.684 118.244 114.554 0.009 0.000 2.864 297 T HA 0.584 4.938 4.350 0.007 0.000 0.310 297 T C -2.466 172.235 174.700 0.001 0.000 1.040 297 T CA -0.809 61.293 62.100 0.004 0.000 0.977 297 T CB 3.006 71.874 68.868 0.000 0.000 0.976 297 T HN 0.209 nan 8.240 nan 0.000 0.459 298 P HA 0.366 nan 4.420 nan 0.000 0.276 298 P C -0.244 177.056 177.300 -0.000 0.000 1.244 298 P CA -0.343 62.756 63.100 -0.002 0.000 0.801 298 P CB 0.841 32.528 31.700 -0.021 0.000 1.006 299 T N -1.942 112.617 114.554 0.009 0.000 2.940 299 T HA 0.386 4.741 4.350 0.007 0.000 0.288 299 T C 0.774 175.478 174.700 0.008 0.000 1.045 299 T CA -0.675 61.430 62.100 0.007 0.000 1.018 299 T CB 0.793 69.669 68.868 0.013 0.000 1.151 299 T HN 0.415 nan 8.240 nan 0.000 0.529 300 N N -0.805 117.897 118.700 0.004 0.000 2.203 300 N HA 0.195 4.939 4.740 0.007 0.000 0.207 300 N C 1.419 176.935 175.510 0.010 0.000 1.130 300 N CA 0.088 53.140 53.050 0.003 0.000 0.861 300 N CB -0.145 38.339 38.487 -0.006 0.000 1.005 300 N HN 0.814 nan 8.380 nan 0.000 0.507 301 G N -0.384 108.425 108.800 0.014 0.000 2.813 301 G HA2 0.138 4.102 3.960 0.007 0.000 0.209 301 G HA3 0.138 4.102 3.960 0.007 0.000 0.209 301 G C -0.127 174.785 174.900 0.020 0.000 1.150 301 G CA 0.109 45.218 45.100 0.015 0.000 0.785 301 G HN 0.185 nan 8.290 nan 0.000 0.535 302 V N 3.003 122.933 119.914 0.027 0.000 2.260 302 V HA 0.256 4.381 4.120 0.007 0.000 0.263 302 V C -2.220 173.901 176.094 0.046 0.000 1.036 302 V CA -1.838 60.482 62.300 0.032 0.000 0.874 302 V CB 1.217 33.059 31.823 0.031 0.000 1.116 302 V HN 0.042 nan 8.190 nan 0.000 0.454 303 P HA 0.209 nan 4.420 nan 0.000 0.268 303 P C -0.414 176.949 177.300 0.105 0.000 1.205 303 P CA 0.251 63.392 63.100 0.067 0.000 0.771 303 P CB 1.244 32.976 31.700 0.052 0.000 0.858 304 I N 3.003 123.679 120.570 0.176 0.000 2.330 304 I HA 0.257 4.432 4.170 0.007 0.000 0.286 304 I C 0.778 177.137 176.117 0.404 0.000 1.025 304 I CA -0.112 61.343 61.300 0.257 0.000 1.197 304 I CB 1.095 39.291 38.000 0.327 0.000 1.358 304 I HN 0.334 nan 8.210 nan 0.000 0.467 305 T N 0.960 115.671 114.554 0.262 0.000 2.916 305 T HA 0.646 5.000 4.350 0.007 0.000 0.292 305 T C 0.618 175.436 174.700 0.196 0.000 1.055 305 T CA -0.383 61.882 62.100 0.274 0.000 1.009 305 T CB 1.857 70.819 68.868 0.156 0.000 1.118 305 T HN 0.911 nan 8.240 nan 0.000 0.497 306 G N 0.713 109.648 108.800 0.225 0.000 2.338 306 G HA2 -0.147 3.818 3.960 0.007 0.000 0.296 306 G HA3 -0.147 3.818 3.960 0.007 0.000 0.296 306 G C -0.299 174.632 174.900 0.052 0.000 1.040 306 G CA 0.240 45.420 45.100 0.134 0.000 1.004 306 G HN 1.137 nan 8.290 nan 0.000 0.509 307 L N 1.215 122.423 121.223 -0.025 0.000 2.264 307 L HA 0.755 5.099 4.340 0.007 0.000 0.289 307 L C 0.286 177.105 176.870 -0.086 0.000 1.044 307 L CA -0.198 54.492 54.840 -0.250 0.000 0.807 307 L CB 1.489 43.031 42.059 -0.861 0.000 1.192 307 L HN 0.106 nan 8.230 nan 0.000 0.425 308 T N 6.239 120.757 114.554 -0.059 0.000 2.792 308 T HA 0.617 4.972 4.350 0.007 0.000 0.280 308 T C -0.702 173.909 174.700 -0.147 0.000 0.990 308 T CA -0.305 61.784 62.100 -0.018 0.000 0.960 308 T CB 1.082 69.953 68.868 0.006 0.000 0.939 308 T HN 0.302 nan 8.240 nan 0.000 0.439 309 L N 2.704 123.740 121.223 -0.312 0.000 2.333 309 L HA 0.709 5.053 4.340 0.007 0.000 0.280 309 L C 0.052 176.789 176.870 -0.222 0.000 1.004 309 L CA -0.166 54.404 54.840 -0.450 0.000 0.820 309 L CB 2.033 43.423 42.059 -1.116 0.000 1.247 309 L HN 0.647 nan 8.230 nan 0.000 0.416 310 S N 3.132 118.751 115.700 -0.136 0.000 2.619 310 S HA 0.528 5.003 4.470 0.007 0.000 0.280 310 S C -0.957 173.610 174.600 -0.055 0.000 1.150 310 S CA -0.717 57.447 58.200 -0.059 0.000 0.978 310 S CB 0.473 63.658 63.200 -0.025 0.000 1.041 310 S HN 0.565 nan 8.310 nan 0.000 0.485 311 K N 3.180 123.558 120.400 -0.036 0.000 3.653 311 K HA -0.118 4.207 4.320 0.007 0.000 0.275 311 K C -0.675 175.899 176.600 -0.043 0.000 0.962 311 K CA 0.560 56.832 56.287 -0.026 0.000 0.773 311 K CB -1.433 31.060 32.500 -0.013 0.000 1.463 311 K HN 0.511 nan 8.250 nan 0.000 0.450 312 I N 1.897 122.426 120.570 -0.069 0.000 2.354 312 I HA 0.198 4.373 4.170 0.007 0.000 0.286 312 I C 0.852 176.938 176.117 -0.052 0.000 1.007 312 I CA -0.117 61.130 61.300 -0.088 0.000 1.167 312 I CB 0.922 38.810 38.000 -0.186 0.000 1.320 312 I HN 0.344 nan 8.210 nan 0.000 0.458 313 T N 1.743 116.279 114.554 -0.030 0.000 2.903 313 T HA 0.949 5.303 4.350 0.007 0.000 0.299 313 T C -0.104 174.593 174.700 -0.006 0.000 1.093 313 T CA -0.481 61.613 62.100 -0.011 0.000 1.002 313 T CB 2.878 71.744 68.868 -0.002 0.000 1.127 313 T HN 1.055 nan 8.240 nan 0.000 0.488 314 G N 1.006 109.807 108.800 0.002 0.000 2.320 314 G HA2 0.425 4.390 3.960 0.007 0.000 0.274 314 G HA3 0.425 4.390 3.960 0.007 0.000 0.274 314 G C -0.863 174.042 174.900 0.008 0.000 1.324 314 G CA -0.285 44.818 45.100 0.004 0.000 0.957 314 G HN 1.777 nan 8.290 nan 0.000 0.481 315 S N -1.132 114.573 115.700 0.008 0.000 2.472 315 S HA 0.797 5.272 4.470 0.007 0.000 0.303 315 S C -0.521 174.083 174.600 0.008 0.000 1.099 315 S CA -0.680 57.525 58.200 0.009 0.000 1.077 315 S CB 2.007 65.210 63.200 0.006 0.000 1.031 315 S HN 1.345 nan 8.310 nan 0.000 0.487 316 V N 2.282 122.201 119.914 0.009 0.000 2.581 316 V HA 0.739 4.863 4.120 0.007 0.000 0.303 316 V C 0.798 176.888 176.094 -0.006 0.000 1.041 316 V CA -0.786 61.516 62.300 0.003 0.000 0.907 316 V CB 1.447 33.278 31.823 0.013 0.000 0.994 316 V HN 1.238 nan 8.190 nan 0.000 0.442 317 A N 3.086 125.896 122.820 -0.017 0.000 2.507 317 A HA 0.259 4.583 4.320 0.007 0.000 0.235 317 A C 1.610 179.179 177.584 -0.025 0.000 1.070 317 A CA 0.572 52.597 52.037 -0.021 0.000 0.768 317 A CB 0.133 19.116 19.000 -0.029 0.000 1.011 317 A HN 1.352 nan 8.150 nan 0.000 0.502 318 S N 0.713 116.401 115.700 -0.021 0.000 2.419 318 S HA -0.168 4.306 4.470 0.007 0.000 0.233 318 S C 1.591 176.172 174.600 -0.031 0.000 1.016 318 S CA 1.527 59.715 58.200 -0.020 0.000 0.974 318 S CB -0.636 62.555 63.200 -0.015 0.000 0.786 318 S HN 1.527 nan 8.310 nan 0.000 0.492 319 S N 0.589 116.264 115.700 -0.042 0.000 2.558 319 S HA 0.407 4.881 4.470 0.007 0.000 0.217 319 S C 1.019 175.566 174.600 -0.087 0.000 0.975 319 S CA -0.098 58.068 58.200 -0.057 0.000 0.912 319 S CB -0.442 62.726 63.200 -0.054 0.000 0.776 319 S HN 0.672 nan 8.310 nan 0.000 0.526 320 G N 0.325 109.072 108.800 -0.088 0.000 2.532 320 G HA2 0.547 4.511 3.960 0.007 0.000 0.291 320 G HA3 0.547 4.511 3.960 0.007 0.000 0.291 320 G C -1.011 173.830 174.900 -0.098 0.000 1.349 320 G CA -0.552 44.467 45.100 -0.134 0.000 1.038 320 G HN 0.263 nan 8.290 nan 0.000 0.518 321 T N 0.572 115.065 114.554 -0.101 0.000 2.824 321 T HA 0.245 4.600 4.350 0.007 0.000 0.282 321 T C 0.970 175.743 174.700 0.122 0.000 0.993 321 T CA -0.635 61.482 62.100 0.027 0.000 0.967 321 T CB 1.746 70.672 68.868 0.097 0.000 0.960 321 T HN 0.386 nan 8.240 nan 0.000 0.441 322 N N 1.499 120.268 118.700 0.114 0.000 2.025 322 N HA -0.052 4.692 4.740 0.007 0.000 0.194 322 N C 0.390 176.008 175.510 0.181 0.000 1.044 322 N CA 1.111 54.235 53.050 0.123 0.000 0.851 322 N CB 0.048 38.595 38.487 0.099 0.000 1.036 322 N HN 0.391 nan 8.380 nan 0.000 0.422 323 V N -0.016 120.028 119.914 0.217 0.000 2.733 323 V HA 0.255 4.380 4.120 0.007 0.000 0.306 323 V C -1.561 174.705 176.094 0.287 0.000 1.084 323 V CA -0.922 61.524 62.300 0.243 0.000 0.905 323 V CB 2.267 34.238 31.823 0.246 0.000 1.010 323 V HN 0.151 nan 8.190 nan 0.000 0.424 324 Y N 5.655 125.982 120.300 0.045 0.000 2.326 324 Y HA 0.744 5.299 4.550 0.008 0.000 0.329 324 Y C -0.891 174.982 175.900 -0.044 0.000 0.973 324 Y CA -1.649 56.418 58.100 -0.055 0.000 1.162 324 Y CB 1.601 39.873 38.460 -0.314 0.000 1.147 324 Y HN 0.594 nan 8.280 nan 0.000 0.456 325 I N 7.931 128.404 120.570 -0.162 0.000 2.420 325 I HA 0.286 4.461 4.170 0.007 0.000 0.282 325 I C -1.177 174.729 176.117 -0.352 0.000 1.019 325 I CA -0.711 60.472 61.300 -0.195 0.000 1.130 325 I CB 1.639 39.633 38.000 -0.011 0.000 1.262 325 I HN 0.478 nan 8.210 nan 0.000 0.454 326 L N 7.604 128.540 121.223 -0.478 0.000 2.435 326 L HA 0.473 4.818 4.340 0.007 0.000 0.253 326 L C -0.623 176.145 176.870 -0.170 0.000 1.087 326 L CA 0.072 54.695 54.840 -0.361 0.000 0.950 326 L CB 0.346 42.102 42.059 -0.505 0.000 1.304 326 L HN 0.599 nan 8.230 nan 0.000 0.453 327 c N 2.767 121.291 118.600 -0.127 0.000 2.401 327 c HA 0.806 5.380 4.570 0.007 0.000 0.365 327 c C 1.150 175.191 174.090 -0.083 0.000 1.250 327 c CA -0.741 55.535 56.329 -0.088 0.000 2.131 327 c CB 0.661 43.084 42.510 -0.146 0.000 2.445 327 c HN 0.851 nan 8.230 nan 0.000 0.550 328 A N 2.955 125.743 122.820 -0.054 0.000 2.366 328 A HA 0.441 4.765 4.320 0.007 0.000 0.249 328 A C 0.527 178.072 177.584 -0.065 0.000 1.084 328 A CA -0.015 51.994 52.037 -0.047 0.000 0.794 328 A CB 0.084 19.068 19.000 -0.025 0.000 1.034 328 A HN 0.908 nan 8.150 nan 0.000 0.491 329 S N 0.139 115.804 115.700 -0.058 0.000 2.544 329 S HA 0.386 4.860 4.470 0.007 0.000 0.290 329 S C 1.468 176.030 174.600 -0.063 0.000 1.276 329 S CA 0.889 59.050 58.200 -0.065 0.000 1.075 329 S CB 0.223 63.393 63.200 -0.050 0.000 0.849 329 S HN 2.163 nan 8.310 nan 0.000 0.494 330 G N 2.387 111.138 108.800 -0.082 0.000 2.212 330 G HA2 -0.306 3.659 3.960 0.007 0.000 0.266 330 G HA3 -0.306 3.659 3.960 0.007 0.000 0.266 330 G C 0.719 175.579 174.900 -0.068 0.000 0.978 330 G CA 0.312 45.368 45.100 -0.073 0.000 0.632 330 G HN 1.100 nan 8.290 nan 0.000 0.537 331 A N -1.101 121.679 122.820 -0.067 0.000 2.308 331 A HA 0.568 4.892 4.320 0.007 0.000 0.217 331 A C 0.924 178.499 177.584 -0.015 0.000 1.216 331 A CA 1.256 53.275 52.037 -0.030 0.000 0.864 331 A CB 0.077 19.070 19.000 -0.012 0.000 0.902 331 A HN 0.961 nan 8.150 nan 0.000 0.499 332 c N 0.457 118.994 118.600 -0.105 0.000 2.441 332 c HA 0.784 5.358 4.570 0.007 0.000 0.318 332 c C 0.085 173.975 174.090 -0.334 0.000 1.222 332 c CA -0.396 55.841 56.329 -0.154 0.000 1.474 332 c CB 0.779 43.061 42.510 -0.379 0.000 2.125 332 c HN 0.575 nan 8.230 nan 0.000 0.479 333 S N 1.460 117.052 115.700 -0.180 0.000 2.588 333 S HA 0.687 5.161 4.470 0.007 0.000 0.269 333 S C -0.801 173.851 174.600 0.086 0.000 1.157 333 S CA -0.590 57.516 58.200 -0.156 0.000 0.824 333 S CB 0.948 64.104 63.200 -0.073 0.000 1.126 333 S HN 1.160 nan 8.310 nan 0.000 0.464 334 N N 0.126 118.867 118.700 0.069 0.000 2.641 334 N HA -0.125 4.619 4.740 0.007 0.000 0.267 334 N C -1.630 174.133 175.510 0.422 0.000 1.087 334 N CA 0.839 53.998 53.050 0.182 0.000 0.731 334 N CB -1.319 37.255 38.487 0.145 0.000 0.886 334 N HN 0.595 nan 8.380 nan 0.000 0.547 335 W N 1.247 122.569 121.300 0.037 0.000 2.639 335 W HA 0.622 5.283 4.660 0.002 0.000 0.347 335 W C 0.614 177.205 176.519 0.119 0.000 1.067 335 W CA -0.814 56.592 57.345 0.101 0.000 1.218 335 W CB 1.016 30.510 29.460 0.057 0.000 1.393 335 W HN 0.136 nan 8.180 nan 0.000 0.557 336 K N 2.245 122.920 120.400 0.457 0.000 2.613 336 K HA 0.303 4.627 4.320 0.007 0.000 0.248 336 K C -1.870 175.040 176.600 0.516 0.000 0.959 336 K CA -0.397 56.105 56.287 0.357 0.000 0.855 336 K CB 1.001 33.627 32.500 0.209 0.000 1.143 336 K HN 0.392 nan 8.250 nan 0.000 0.437 337 W N 1.889 123.247 121.300 0.096 0.000 2.587 337 W HA 0.437 5.099 4.660 0.004 0.000 0.324 337 W C -0.252 176.296 176.519 0.048 0.000 1.040 337 W CA -0.492 56.891 57.345 0.062 0.000 1.222 337 W CB 1.866 31.374 29.460 0.080 0.000 1.381 337 W HN 0.552 nan 8.180 nan 0.000 0.483 338 S N -0.055 115.769 115.700 0.206 0.000 2.550 338 S HA 0.640 5.114 4.470 0.007 0.000 0.270 338 S C 0.186 174.830 174.600 0.074 0.000 1.145 338 S CA -0.375 57.903 58.200 0.130 0.000 0.852 338 S CB 1.591 64.849 63.200 0.096 0.000 1.119 338 S HN 1.581 nan 8.310 nan 0.000 0.465 339 G N 0.227 109.066 108.800 0.065 0.000 2.225 339 G HA2 -0.202 3.762 3.960 0.007 0.000 0.267 339 G HA3 -0.202 3.762 3.960 0.007 0.000 0.267 339 G C -0.051 174.865 174.900 0.026 0.000 1.024 339 G CA 0.148 45.270 45.100 0.038 0.000 0.784 339 G HN 1.385 nan 8.290 nan 0.000 0.507 340 V N 0.547 120.494 119.914 0.054 0.000 2.408 340 V HA 0.630 4.755 4.120 0.007 0.000 0.267 340 V C 0.640 176.769 176.094 0.059 0.000 1.047 340 V CA 0.612 62.937 62.300 0.042 0.000 0.937 340 V CB 1.639 33.523 31.823 0.103 0.000 0.999 340 V HN 0.531 nan 8.190 nan 0.000 0.472 341 S N 4.893 120.612 115.700 0.033 0.000 2.389 341 S HA 0.493 4.968 4.470 0.007 0.000 0.201 341 S C -0.896 173.721 174.600 0.029 0.000 1.422 341 S CA -0.401 57.822 58.200 0.038 0.000 1.216 341 S CB 0.738 63.957 63.200 0.031 0.000 1.130 341 S HN 0.425 nan 8.310 nan 0.000 0.465 342 V N 4.967 124.905 119.914 0.041 0.000 2.357 342 V HA 0.673 4.797 4.120 0.007 0.000 0.284 342 V C 0.360 176.480 176.094 0.043 0.000 1.018 342 V CA -0.400 61.921 62.300 0.036 0.000 0.841 342 V CB 1.199 33.046 31.823 0.041 0.000 0.991 342 V HN 0.888 nan 8.190 nan 0.000 0.437 343 T N 0.555 115.128 114.554 0.032 0.000 2.901 343 T HA 0.829 5.184 4.350 0.007 0.000 0.293 343 T C 0.661 175.374 174.700 0.021 0.000 1.084 343 T CA 0.061 62.179 62.100 0.029 0.000 1.008 343 T CB 2.115 70.998 68.868 0.025 0.000 1.170 343 T HN 1.386 nan 8.240 nan 0.000 0.509 344 G N -0.359 108.452 108.800 0.018 0.000 2.307 344 G HA2 0.101 4.066 3.960 0.007 0.000 0.210 344 G HA3 0.101 4.066 3.960 0.007 0.000 0.210 344 G C 0.476 175.379 174.900 0.006 0.000 1.005 344 G CA 0.151 45.257 45.100 0.010 0.000 0.634 344 G HN 1.307 nan 8.290 nan 0.000 0.496 345 G N -0.005 108.802 108.800 0.011 0.000 2.568 345 G HA2 0.584 4.549 3.960 0.007 0.000 0.293 345 G HA3 0.584 4.549 3.960 0.007 0.000 0.293 345 G C -0.114 174.792 174.900 0.010 0.000 1.347 345 G CA -0.452 44.650 45.100 0.003 0.000 1.039 345 G HN 0.399 nan 8.290 nan 0.000 0.523 346 K N 0.116 120.517 120.400 0.002 0.000 2.295 346 K HA 0.156 4.480 4.320 0.007 0.000 0.270 346 K C 0.137 176.757 176.600 0.032 0.000 1.011 346 K CA -0.037 56.255 56.287 0.007 0.000 0.953 346 K CB 0.973 33.467 32.500 -0.011 0.000 0.956 346 K HN 0.347 nan 8.250 nan 0.000 0.477 347 K N 1.930 122.350 120.400 0.033 0.000 2.285 347 K HA 0.040 4.365 4.320 0.007 0.000 0.286 347 K C -0.309 176.321 176.600 0.050 0.000 1.072 347 K CA -0.115 56.201 56.287 0.049 0.000 0.913 347 K CB 1.008 33.532 32.500 0.040 0.000 1.067 347 K HN 0.491 nan 8.250 nan 0.000 0.479 348 S N 2.347 118.095 115.700 0.079 0.000 2.549 348 S HA -0.012 4.463 4.470 0.007 0.000 0.286 348 S C 0.964 175.604 174.600 0.068 0.000 1.314 348 S CA -0.106 58.142 58.200 0.080 0.000 1.062 348 S CB 0.499 63.794 63.200 0.158 0.000 0.865 348 S HN 0.735 nan 8.310 nan 0.000 0.498 349 T N 1.526 116.108 114.554 0.047 0.000 3.092 349 T HA 0.354 4.709 4.350 0.007 0.000 0.258 349 T C 0.645 175.379 174.700 0.056 0.000 1.031 349 T CA -0.250 61.874 62.100 0.040 0.000 0.925 349 T CB -0.067 68.813 68.868 0.020 0.000 1.036 349 T HN 0.634 nan 8.240 nan 0.000 0.544 350 K N 0.367 120.827 120.400 0.100 0.000 2.387 350 K HA 0.339 4.664 4.320 0.007 0.000 0.203 350 K C -0.100 176.643 176.600 0.239 0.000 1.030 350 K CA -0.413 55.965 56.287 0.151 0.000 1.099 350 K CB 0.272 32.853 32.500 0.135 0.000 0.863 350 K HN 0.331 nan 8.250 nan 0.000 0.529 351 c N 2.112 120.820 118.600 0.179 0.000 2.676 351 c HA 0.284 4.858 4.570 0.007 0.000 0.416 351 c C 0.852 174.947 174.090 0.008 0.000 1.299 351 c CA -0.578 55.805 56.329 0.090 0.000 2.048 351 c CB 0.046 42.590 42.510 0.056 0.000 2.713 351 c HN 0.454 nan 8.230 nan 0.000 0.624 352 S N 2.256 117.922 115.700 -0.056 0.000 2.571 352 S HA 0.477 4.951 4.470 0.007 0.000 0.284 352 S C -0.507 174.018 174.600 -0.126 0.000 1.128 352 S CA -0.611 57.545 58.200 -0.073 0.000 0.970 352 S CB 0.884 64.053 63.200 -0.052 0.000 1.039 352 S HN 0.850 nan 8.310 nan 0.000 0.485 353 N N 0.851 119.471 118.700 -0.133 0.000 2.740 353 N HA -0.136 4.609 4.740 0.007 0.000 0.248 353 N C -0.593 174.751 175.510 -0.278 0.000 1.062 353 N CA 0.768 53.712 53.050 -0.176 0.000 0.704 353 N CB -1.437 36.959 38.487 -0.151 0.000 0.968 353 N HN 0.833 nan 8.380 nan 0.000 0.547 354 I N 1.165 121.561 120.570 -0.290 0.000 2.598 354 I HA 0.033 4.207 4.170 0.007 0.000 0.284 354 I C -1.434 174.395 176.117 -0.479 0.000 1.140 354 I CA -1.172 59.870 61.300 -0.430 0.000 1.420 354 I CB 0.145 37.947 38.000 -0.330 0.000 1.387 354 I HN -0.155 nan 8.210 nan 0.000 0.553 355 P HA -0.042 nan 4.420 nan 0.000 0.256 355 P C -0.441 176.652 177.300 -0.346 0.000 1.173 355 P CA 0.055 62.810 63.100 -0.575 0.000 0.768 355 P CB 0.120 31.310 31.700 -0.850 0.000 0.758 356 S N 2.538 118.095 115.700 -0.239 0.000 2.564 356 S HA 0.411 4.885 4.470 0.007 0.000 0.278 356 S C 1.454 175.983 174.600 -0.118 0.000 1.333 356 S CA 0.104 58.208 58.200 -0.161 0.000 1.048 356 S CB 0.475 63.600 63.200 -0.124 0.000 0.900 356 S HN 0.909 nan 8.310 nan 0.000 0.505 357 G N 1.722 110.468 108.800 -0.089 0.000 2.184 357 G HA2 -0.370 3.594 3.960 0.007 0.000 0.264 357 G HA3 -0.370 3.594 3.960 0.007 0.000 0.264 357 G C 1.036 175.917 174.900 -0.031 0.000 0.975 357 G CA 0.912 45.982 45.100 -0.050 0.000 0.642 357 G HN 1.700 nan 8.290 nan 0.000 0.536 358 S N -0.528 115.135 115.700 -0.062 0.000 2.453 358 S HA 0.343 4.817 4.470 0.007 0.000 0.231 358 S C 2.504 177.125 174.600 0.035 0.000 1.005 358 S CA 1.642 59.839 58.200 -0.006 0.000 0.949 358 S CB -0.067 63.102 63.200 -0.051 0.000 0.774 358 S HN 2.433 nan 8.310 nan 0.000 0.510 359 G N 0.874 109.667 108.800 -0.010 0.000 2.217 359 G HA2 -0.120 3.845 3.960 0.007 0.000 0.246 359 G HA3 -0.120 3.845 3.960 0.007 0.000 0.246 359 G C 0.252 175.151 174.900 -0.002 0.000 0.990 359 G CA -0.023 45.106 45.100 0.050 0.000 0.627 359 G HN 1.359 nan 8.290 nan 0.000 0.522 360 A N 0.125 122.768 122.820 -0.294 0.000 2.440 360 A HA 0.900 5.224 4.320 0.007 0.000 0.251 360 A C 0.572 177.933 177.584 -0.372 0.000 1.089 360 A CA 1.269 52.860 52.037 -0.744 0.000 0.779 360 A CB 0.679 18.767 19.000 -1.519 0.000 1.022 360 A HN 2.224 nan 8.150 nan 0.000 0.492 361 A N 1.660 124.355 122.820 -0.208 0.000 2.574 361 A HA 0.596 4.920 4.320 0.007 0.000 0.297 361 A C -0.277 177.323 177.584 0.027 0.000 1.062 361 A CA -0.473 51.523 52.037 -0.068 0.000 0.686 361 A CB 0.543 19.543 19.000 -0.001 0.000 1.285 361 A HN 1.003 nan 8.150 nan 0.000 0.403 362 c N 0.000 118.617 118.600 0.028 0.000 2.653 362 c HA 0.000 4.574 4.570 0.007 0.000 0.325 362 c CA 0.000 56.381 56.329 0.086 0.000 1.963 362 c CB 0.000 42.563 42.510 0.088 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568