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 3dd5_1_A DATA FIRST_RESID 31 DATA SEQUENCE QSSTRNELET GSSSAcPKVI YIFARASTEP GNMGISAGPI VADALERIYG DATA SEQUENCE ANDVWVQGVG GPYLADLASN FLPDGTSSAA INEARRLFTL ANTKcPNAAI DATA SEQUENCE VSGGYSQGTA VMAGSISGLS TTIKNQIKGV VLFGYTKNLQ NLGRIPNFET DATA SEQUENCE SKTEVYcDIA DAVcYGTLFI LPAHFLYQTD AAVAAPRFLQ ARIG 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 31 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 31 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 32 S N 0.563 116.260 115.700 -0.006 0.000 2.420 32 S HA -0.191 4.279 4.470 0.001 0.000 0.237 32 S C 1.488 176.087 174.600 -0.002 0.000 1.023 32 S CA 1.624 59.821 58.200 -0.005 0.000 0.991 32 S CB -0.166 63.025 63.200 -0.015 0.000 0.792 32 S HN 0.752 nan 8.310 nan 0.000 0.488 33 S N 0.076 115.774 115.700 -0.003 0.000 2.522 33 S HA 0.047 4.518 4.470 0.001 0.000 0.227 33 S C 0.613 175.221 174.600 0.013 0.000 0.986 33 S CA 0.205 58.407 58.200 0.004 0.000 0.929 33 S CB -0.080 63.120 63.200 -0.000 0.000 0.769 33 S HN 0.256 nan 8.310 nan 0.000 0.529 34 T N 3.238 117.795 114.554 0.006 0.000 2.809 34 T HA 0.590 4.940 4.350 0.001 0.000 0.284 34 T C -0.875 173.826 174.700 0.001 0.000 0.992 34 T CA -0.734 61.367 62.100 0.003 0.000 0.957 34 T CB 1.117 69.980 68.868 -0.007 0.000 0.942 34 T HN 0.117 nan 8.240 nan 0.000 0.439 35 R N 2.929 123.430 120.500 0.003 0.000 2.575 35 R HA 0.431 4.771 4.340 0.001 0.000 0.293 35 R C -0.646 175.636 176.300 -0.029 0.000 0.983 35 R CA -0.751 55.346 56.100 -0.004 0.000 0.887 35 R CB 1.475 31.788 30.300 0.022 0.000 1.184 35 R HN 0.551 nan 8.270 nan 0.000 0.445 36 N N 0.451 119.115 118.700 -0.059 0.000 2.517 36 N HA 0.106 4.847 4.740 0.001 0.000 0.285 36 N C 0.121 175.528 175.510 -0.171 0.000 1.528 36 N CA -0.090 52.902 53.050 -0.096 0.000 0.892 36 N CB 0.907 39.342 38.487 -0.086 0.000 1.356 36 N HN 0.515 nan 8.380 nan 0.000 0.495 37 E N -0.047 120.041 120.200 -0.185 0.000 2.347 37 E HA -0.098 4.253 4.350 0.001 0.000 0.196 37 E C 1.329 177.499 176.600 -0.717 0.000 1.008 37 E CA 0.540 56.715 56.400 -0.376 0.000 0.852 37 E CB 0.277 29.835 29.700 -0.236 0.000 0.783 37 E HN 0.285 nan 8.360 nan 0.000 0.505 38 L N 1.323 122.309 121.223 -0.394 0.000 2.102 38 L HA -0.070 4.271 4.340 0.001 0.000 0.202 38 L C 1.999 178.665 176.870 -0.340 0.000 1.076 38 L CA 1.663 56.293 54.840 -0.349 0.000 0.761 38 L CB -0.183 41.864 42.059 -0.021 0.000 0.921 38 L HN -0.096 nan 8.230 nan 0.000 0.444 39 E N -0.234 119.830 120.200 -0.226 0.000 2.070 39 E HA -0.236 4.115 4.350 0.001 0.000 0.197 39 E C 1.791 178.264 176.600 -0.211 0.000 1.004 39 E CA 2.058 58.356 56.400 -0.170 0.000 0.805 39 E CB -0.602 29.026 29.700 -0.119 0.000 0.744 39 E HN 0.672 nan 8.360 nan 0.000 0.451 40 T N -1.475 112.914 114.554 -0.276 0.000 3.219 40 T HA 0.232 4.582 4.350 0.001 0.000 0.249 40 T C 0.756 175.232 174.700 -0.373 0.000 1.099 40 T CA 0.126 62.074 62.100 -0.254 0.000 0.988 40 T CB -0.044 68.708 68.868 -0.194 0.000 0.999 40 T HN 0.061 nan 8.240 nan 0.000 0.550 41 G N 1.342 109.770 108.800 -0.620 0.000 2.432 41 G HA2 0.481 4.441 3.960 0.001 0.000 0.257 41 G HA3 0.481 4.441 3.960 0.001 0.000 0.257 41 G C -0.312 174.481 174.900 -0.178 0.000 1.238 41 G CA -0.511 44.052 45.100 -0.895 0.000 0.838 41 G HN 0.575 nan 8.290 nan 0.000 0.547 42 S N -0.073 115.698 115.700 0.118 0.000 2.532 42 S HA 0.449 4.920 4.470 0.001 0.000 0.301 42 S C 1.133 175.909 174.600 0.292 0.000 1.083 42 S CA 0.030 58.336 58.200 0.177 0.000 1.025 42 S CB 1.869 65.125 63.200 0.095 0.000 1.056 42 S HN 1.090 nan 8.310 nan 0.000 0.494 43 S N 0.728 116.542 115.700 0.189 0.000 2.595 43 S HA -0.104 4.367 4.470 0.001 0.000 0.235 43 S C 1.429 176.083 174.600 0.091 0.000 0.974 43 S CA 0.781 59.066 58.200 0.142 0.000 0.942 43 S CB -0.860 62.396 63.200 0.093 0.000 0.766 43 S HN 1.043 nan 8.310 nan 0.000 0.536 44 S N 0.057 115.817 115.700 0.099 0.000 2.556 44 S HA 0.602 5.072 4.470 0.001 0.000 0.216 44 S C 0.695 175.337 174.600 0.070 0.000 0.970 44 S CA -0.045 58.195 58.200 0.066 0.000 0.912 44 S CB 0.153 63.387 63.200 0.057 0.000 0.790 44 S HN 0.821 nan 8.310 nan 0.000 0.504 45 A N 0.731 123.621 122.820 0.116 0.000 3.355 45 A HA 0.560 4.881 4.320 0.001 0.000 0.290 45 A C 0.003 177.601 177.584 0.023 0.000 0.973 45 A CA -0.588 51.513 52.037 0.106 0.000 0.933 45 A CB -0.661 18.449 19.000 0.182 0.000 1.138 45 A HN 0.450 nan 8.150 nan 0.000 0.490 46 c N 2.745 121.253 118.600 -0.152 0.000 2.652 46 c HA 0.506 5.076 4.570 0.001 0.000 0.412 46 c C -1.218 172.562 174.090 -0.516 0.000 1.294 46 c CA -0.315 55.719 56.329 -0.491 0.000 2.127 46 c CB 0.279 42.587 42.510 -0.337 0.000 2.691 46 c HN 0.694 nan 8.230 nan 0.000 0.615 47 P HA 0.286 nan 4.420 nan 0.000 0.284 47 P C -0.019 177.066 177.300 -0.357 0.000 1.292 47 P CA -0.407 62.380 63.100 -0.522 0.000 0.800 47 P CB 0.746 32.051 31.700 -0.657 0.000 1.188 48 K N -0.748 119.496 120.400 -0.260 0.000 2.155 48 K HA 0.113 4.433 4.320 0.001 0.000 0.203 48 K C 0.197 176.631 176.600 -0.276 0.000 1.052 48 K CA 0.964 57.104 56.287 -0.244 0.000 0.948 48 K CB -0.138 32.210 32.500 -0.253 0.000 0.728 48 K HN 0.209 nan 8.250 nan 0.000 0.448 49 V N 2.475 122.221 119.914 -0.280 0.000 2.524 49 V HA 0.321 4.441 4.120 0.001 0.000 0.297 49 V C -0.585 175.461 176.094 -0.080 0.000 1.035 49 V CA -0.735 61.441 62.300 -0.206 0.000 0.867 49 V CB 1.750 33.399 31.823 -0.290 0.000 1.004 49 V HN 0.069 nan 8.190 nan 0.000 0.426 50 I N 5.264 125.831 120.570 -0.005 0.000 2.315 50 I HA 0.387 4.558 4.170 0.001 0.000 0.291 50 I C -0.886 175.357 176.117 0.210 0.000 1.006 50 I CA -0.579 60.800 61.300 0.132 0.000 1.265 50 I CB 1.031 39.113 38.000 0.136 0.000 1.387 50 I HN 0.698 nan 8.210 nan 0.000 0.475 51 Y N 8.285 128.654 120.300 0.115 0.000 2.328 51 Y HA 0.681 5.231 4.550 0.001 0.000 0.337 51 Y C -0.997 174.966 175.900 0.105 0.000 0.966 51 Y CA -0.926 57.244 58.100 0.117 0.000 1.136 51 Y CB 0.872 39.409 38.460 0.129 0.000 1.170 51 Y HN 0.376 nan 8.280 nan 0.000 0.470 52 I N 7.610 127.965 120.570 -0.359 0.000 2.441 52 I HA 0.411 4.582 4.170 0.001 0.000 0.295 52 I C -1.252 174.607 176.117 -0.430 0.000 0.994 52 I CA -0.810 60.220 61.300 -0.449 0.000 1.144 52 I CB 1.616 39.306 38.000 -0.517 0.000 1.314 52 I HN 0.625 nan 8.210 nan 0.000 0.445 53 F N 5.329 124.984 119.950 -0.491 0.000 2.569 53 F HA 0.794 5.322 4.527 0.001 0.000 0.312 53 F C -0.849 174.915 175.800 -0.059 0.000 1.109 53 F CA -0.584 57.268 58.000 -0.246 0.000 0.919 53 F CB 1.623 40.482 39.000 -0.235 0.000 1.211 53 F HN 0.459 nan 8.300 nan 0.000 0.446 54 A N 6.738 129.037 122.820 -0.870 0.000 2.288 54 A HA 0.658 4.979 4.320 0.001 0.000 0.320 54 A C -0.469 176.623 177.584 -0.820 0.000 1.217 54 A CA -0.876 50.826 52.037 -0.558 0.000 0.840 54 A CB 0.719 19.509 19.000 -0.350 0.000 1.179 54 A HN 0.906 nan 8.150 nan 0.000 0.504 55 R N 2.106 122.531 120.500 -0.123 0.000 2.583 55 R HA 0.701 5.042 4.340 0.001 0.000 0.268 55 R C 0.134 176.494 176.300 0.101 0.000 1.101 55 R CA 0.133 56.308 56.100 0.125 0.000 1.180 55 R CB 0.710 31.138 30.300 0.213 0.000 1.128 55 R HN 0.651 nan 8.270 nan 0.000 0.568 56 A N 1.385 124.246 122.820 0.068 0.000 2.287 56 A HA 0.303 4.624 4.320 0.001 0.000 0.273 56 A C -0.216 177.328 177.584 -0.068 0.000 1.091 56 A CA -0.624 51.328 52.037 -0.140 0.000 0.817 56 A CB 0.379 19.040 19.000 -0.565 0.000 1.069 56 A HN 0.817 nan 8.150 nan 0.000 0.492 57 S N 0.320 115.978 115.700 -0.070 0.000 2.563 57 S HA 0.403 4.874 4.470 0.001 0.000 0.294 57 S C 1.294 175.869 174.600 -0.041 0.000 1.279 57 S CA 1.244 59.418 58.200 -0.044 0.000 1.069 57 S CB -0.170 63.020 63.200 -0.017 0.000 0.828 57 S HN 2.133 nan 8.310 nan 0.000 0.497 58 T N 0.223 114.747 114.554 -0.049 0.000 6.514 58 T HA -0.194 4.156 4.350 0.001 0.000 0.281 58 T C 0.165 174.848 174.700 -0.030 0.000 2.169 58 T CA 0.911 62.993 62.100 -0.030 0.000 3.671 58 T CB -1.940 66.925 68.868 -0.004 0.000 0.990 58 T HN 0.656 nan 8.240 nan 0.000 0.826 59 E N 2.649 122.833 120.200 -0.027 0.000 2.413 59 E HA 0.390 4.740 4.350 0.001 0.000 0.263 59 E C -2.389 174.193 176.600 -0.029 0.000 1.015 59 E CA -1.200 55.198 56.400 -0.003 0.000 0.916 59 E CB 0.704 30.434 29.700 0.050 0.000 0.947 59 E HN 0.491 nan 8.360 nan 0.000 0.440 60 P HA 0.236 nan 4.420 nan 0.000 0.281 60 P C 0.277 177.567 177.300 -0.017 0.000 1.249 60 P CA -0.004 63.081 63.100 -0.025 0.000 0.810 60 P CB 1.206 32.897 31.700 -0.016 0.000 1.008 61 G N 2.575 111.358 108.800 -0.029 0.000 2.488 61 G HA2 -0.238 3.722 3.960 0.001 0.000 0.237 61 G HA3 -0.238 3.722 3.960 0.001 0.000 0.237 61 G C 0.296 175.186 174.900 -0.018 0.000 1.209 61 G CA 0.409 45.499 45.100 -0.016 0.000 0.929 61 G HN 0.705 nan 8.290 nan 0.000 0.578 62 N N -1.344 117.366 118.700 0.017 0.000 2.193 62 N HA 0.277 5.018 4.740 0.001 0.000 0.210 62 N C 1.618 177.212 175.510 0.140 0.000 1.215 62 N CA 1.135 54.212 53.050 0.045 0.000 0.901 62 N CB 0.337 38.841 38.487 0.029 0.000 1.060 62 N HN 0.414 nan 8.380 nan 0.000 0.508 63 M N -0.072 119.616 119.600 0.147 0.000 2.449 63 M HA 0.352 4.832 4.480 0.001 0.000 0.262 63 M C 0.847 177.285 176.300 0.231 0.000 1.152 63 M CA 0.674 56.109 55.300 0.225 0.000 1.104 63 M CB -0.325 32.322 32.600 0.079 0.000 1.416 63 M HN 0.289 nan 8.290 nan 0.000 0.519 64 G N 2.299 111.188 108.800 0.148 0.000 2.698 64 G HA2 -0.242 3.719 3.960 0.001 0.000 0.233 64 G HA3 -0.242 3.719 3.960 0.001 0.000 0.233 64 G C 0.078 174.990 174.900 0.019 0.000 1.352 64 G CA 0.009 45.175 45.100 0.110 0.000 0.879 64 G HN 0.496 nan 8.290 nan 0.000 0.567 65 I N -2.610 117.949 120.570 -0.020 0.000 4.338 65 I HA 0.470 4.641 4.170 0.001 0.000 0.329 65 I C 1.288 177.303 176.117 -0.170 0.000 1.378 65 I CA 1.071 62.326 61.300 -0.074 0.000 1.170 65 I CB 0.419 38.392 38.000 -0.046 0.000 1.206 65 I HN 0.904 nan 8.210 nan 0.000 0.432 66 S N 1.318 116.854 115.700 -0.272 0.000 3.769 66 S HA 0.650 5.121 4.470 0.001 0.000 0.183 66 S C 1.892 176.136 174.600 -0.593 0.000 0.903 66 S CA 0.245 58.054 58.200 -0.650 0.000 1.413 66 S CB -0.865 61.611 63.200 -1.206 0.000 0.753 66 S HN 0.216 nan 8.310 nan 0.000 0.773 67 A N 1.385 123.768 122.820 -0.729 0.000 2.076 67 A HA 0.194 4.515 4.320 0.001 0.000 0.220 67 A C 2.059 179.332 177.584 -0.518 0.000 1.160 67 A CA 1.793 53.547 52.037 -0.471 0.000 0.653 67 A CB -1.812 16.886 19.000 -0.504 0.000 0.801 67 A HN 0.816 nan 8.150 nan 0.000 0.455 68 G N 0.351 108.730 108.800 -0.703 0.000 2.524 68 G HA2 -0.129 3.831 3.960 0.001 0.000 0.215 68 G HA3 -0.129 3.831 3.960 0.001 0.000 0.215 68 G C -0.300 174.327 174.900 -0.455 0.000 1.239 68 G CA 1.203 45.584 45.100 -1.198 0.000 0.798 68 G HN 0.480 nan 8.290 nan 0.000 0.557 69 P HA -0.019 nan 4.420 nan 0.000 0.219 69 P C 1.776 179.006 177.300 -0.116 0.000 1.146 69 P CA 0.701 63.727 63.100 -0.123 0.000 0.808 69 P CB -0.035 31.605 31.700 -0.099 0.000 0.779 70 I N -1.497 118.977 120.570 -0.161 0.000 2.163 70 I HA -0.194 3.976 4.170 0.001 0.000 0.240 70 I C 2.193 178.241 176.117 -0.115 0.000 1.081 70 I CA 1.324 62.550 61.300 -0.123 0.000 1.353 70 I CB -0.854 37.074 38.000 -0.121 0.000 1.054 70 I HN -0.186 nan 8.210 nan 0.000 0.407 71 V N 0.977 120.805 119.914 -0.143 0.000 2.427 71 V HA -0.253 3.868 4.120 0.001 0.000 0.248 71 V C 2.683 178.611 176.094 -0.276 0.000 1.051 71 V CA 1.885 64.087 62.300 -0.164 0.000 1.048 71 V CB -0.884 30.864 31.823 -0.125 0.000 0.666 71 V HN 0.483 nan 8.190 nan 0.000 0.456 72 A N -0.020 122.682 122.820 -0.198 0.000 1.902 72 A HA -0.257 4.064 4.320 0.001 0.000 0.217 72 A C 1.947 179.513 177.584 -0.031 0.000 1.181 72 A CA 2.117 54.113 52.037 -0.068 0.000 0.623 72 A CB -0.676 18.411 19.000 0.146 0.000 0.818 72 A HN 0.525 nan 8.150 nan 0.000 0.443 73 D N -0.092 120.287 120.400 -0.036 0.000 2.149 73 D HA -0.027 4.614 4.640 0.001 0.000 0.198 73 D C 2.136 178.421 176.300 -0.025 0.000 0.990 73 D CA 1.511 55.498 54.000 -0.021 0.000 0.839 73 D CB -0.217 40.567 40.800 -0.028 0.000 0.948 73 D HN 0.442 nan 8.370 nan 0.000 0.460 74 A N -0.023 122.770 122.820 -0.046 0.000 1.929 74 A HA -0.026 4.295 4.320 0.001 0.000 0.216 74 A C 2.234 179.801 177.584 -0.028 0.000 1.176 74 A CA 0.586 52.598 52.037 -0.041 0.000 0.628 74 A CB -0.591 18.383 19.000 -0.043 0.000 0.816 74 A HN 0.180 nan 8.150 nan 0.000 0.444 75 L N -0.379 120.830 121.223 -0.022 0.000 2.017 75 L HA -0.213 4.127 4.340 0.001 0.000 0.208 75 L C 2.650 179.602 176.870 0.135 0.000 1.073 75 L CA 1.693 56.578 54.840 0.076 0.000 0.745 75 L CB -0.662 41.407 42.059 0.017 0.000 0.894 75 L HN 0.476 nan 8.230 nan 0.000 0.432 76 E N -0.429 119.822 120.200 0.085 0.000 2.077 76 E HA -0.245 4.106 4.350 0.001 0.000 0.193 76 E C 2.285 178.913 176.600 0.047 0.000 0.989 76 E CA 0.701 57.155 56.400 0.090 0.000 0.800 76 E CB -0.162 29.582 29.700 0.073 0.000 0.746 76 E HN 0.311 nan 8.360 nan 0.000 0.452 77 R N 1.202 121.706 120.500 0.007 0.000 2.082 77 R HA -0.150 4.190 4.340 0.001 0.000 0.234 77 R C 2.331 178.592 176.300 -0.064 0.000 1.136 77 R CA 1.275 57.361 56.100 -0.023 0.000 0.935 77 R CB -0.517 29.763 30.300 -0.032 0.000 0.842 77 R HN 0.173 nan 8.270 nan 0.000 0.430 78 I N -0.499 119.996 120.570 -0.125 0.000 2.163 78 I HA -0.301 3.870 4.170 0.001 0.000 0.243 78 I C 1.706 177.600 176.117 -0.371 0.000 1.085 78 I CA 1.641 62.754 61.300 -0.311 0.000 1.347 78 I CB -0.246 37.446 38.000 -0.515 0.000 1.044 78 I HN 0.216 nan 8.210 nan 0.000 0.408 79 Y N 0.220 120.516 120.300 -0.007 0.000 2.497 79 Y HA 0.373 4.923 4.550 0.001 0.000 0.265 79 Y C 1.168 177.069 175.900 0.001 0.000 1.111 79 Y CA 0.257 58.354 58.100 -0.005 0.000 1.288 79 Y CB 0.484 38.941 38.460 -0.006 0.000 1.082 79 Y HN 0.199 nan 8.280 nan 0.000 0.536 80 G N -0.038 108.836 108.800 0.123 0.000 2.675 80 G HA2 0.021 3.981 3.960 0.001 0.000 0.686 80 G HA3 0.021 3.981 3.960 0.001 0.000 0.686 80 G C 0.480 175.442 174.900 0.104 0.000 1.215 80 G CA -0.527 44.628 45.100 0.090 0.000 0.777 80 G HN 0.340 nan 8.290 nan 0.000 0.638 81 A N 1.013 123.883 122.820 0.083 0.000 2.015 81 A HA -0.001 4.319 4.320 0.001 0.000 0.219 81 A C 2.208 179.861 177.584 0.116 0.000 1.163 81 A CA 2.073 54.167 52.037 0.095 0.000 0.646 81 A CB -0.381 18.663 19.000 0.074 0.000 0.806 81 A HN 1.514 nan 8.150 nan 0.000 0.448 82 N N -0.974 117.785 118.700 0.098 0.000 2.446 82 N HA -0.069 4.671 4.740 0.001 0.000 0.179 82 N C -0.141 175.419 175.510 0.083 0.000 1.054 82 N CA 1.067 54.179 53.050 0.102 0.000 0.905 82 N CB -0.183 38.348 38.487 0.074 0.000 0.973 82 N HN 0.211 nan 8.380 nan 0.000 0.448 83 D N 0.345 120.785 120.400 0.067 0.000 2.462 83 D HA 0.260 4.901 4.640 0.001 0.000 0.221 83 D C -0.877 175.409 176.300 -0.024 0.000 1.173 83 D CA -0.028 53.973 54.000 0.002 0.000 0.831 83 D CB 0.863 41.678 40.800 0.025 0.000 1.001 83 D HN -0.043 nan 8.370 nan 0.000 0.499 84 V N 1.127 121.079 119.914 0.062 0.000 2.612 84 V HA 0.256 4.377 4.120 0.001 0.000 0.301 84 V C -0.958 175.308 176.094 0.287 0.000 1.059 84 V CA -0.974 61.390 62.300 0.107 0.000 0.886 84 V CB 2.078 33.991 31.823 0.149 0.000 1.007 84 V HN 0.014 nan 8.190 nan 0.000 0.426 85 W N 4.349 125.682 121.300 0.055 0.000 2.342 85 W HA 0.606 5.266 4.660 0.000 0.000 0.310 85 W C -0.257 176.313 176.519 0.084 0.000 1.128 85 W CA -1.066 56.311 57.345 0.052 0.000 1.322 85 W CB 1.394 30.870 29.460 0.026 0.000 1.251 85 W HN 0.290 nan 8.180 nan 0.000 0.439 86 V N 4.544 124.625 119.914 0.278 0.000 2.394 86 V HA 0.335 4.455 4.120 0.001 0.000 0.282 86 V C -0.188 175.950 176.094 0.074 0.000 1.031 86 V CA -0.755 61.676 62.300 0.218 0.000 0.881 86 V CB 1.196 33.162 31.823 0.237 0.000 0.982 86 V HN 0.355 nan 8.190 nan 0.000 0.451 87 Q N 3.450 123.240 119.800 -0.016 0.000 2.271 87 Q HA 0.657 4.998 4.340 0.001 0.000 0.268 87 Q C -0.325 175.620 176.000 -0.093 0.000 1.021 87 Q CA -0.079 55.686 55.803 -0.064 0.000 0.802 87 Q CB 2.019 30.710 28.738 -0.079 0.000 1.282 87 Q HN 0.876 nan 8.270 nan 0.000 0.431 88 G N 1.308 110.091 108.800 -0.029 0.000 2.451 88 G HA2 0.506 4.467 3.960 0.001 0.000 0.303 88 G HA3 0.506 4.467 3.960 0.001 0.000 0.303 88 G C -0.923 173.970 174.900 -0.013 0.000 1.166 88 G CA -0.608 44.505 45.100 0.021 0.000 0.884 88 G HN 0.503 nan 8.290 nan 0.000 0.514 89 V N 1.869 121.793 119.914 0.017 0.000 2.372 89 V HA 0.502 4.622 4.120 0.001 0.000 0.261 89 V C 1.073 177.242 176.094 0.125 0.000 1.055 89 V CA 0.499 62.824 62.300 0.042 0.000 0.930 89 V CB 0.136 31.974 31.823 0.024 0.000 1.031 89 V HN 0.947 nan 8.190 nan 0.000 0.479 90 G N 2.787 111.622 108.800 0.059 0.000 3.194 90 G HA2 0.717 4.677 3.960 0.001 0.000 0.160 90 G HA3 0.717 4.677 3.960 0.001 0.000 0.160 90 G C 0.656 175.583 174.900 0.044 0.000 1.267 90 G CA 0.190 45.310 45.100 0.034 0.000 0.962 90 G HN 1.196 nan 8.290 nan 0.000 0.612 91 G N 0.610 109.418 108.800 0.014 0.000 2.622 91 G HA2 -0.253 3.707 3.960 0.001 0.000 0.307 91 G HA3 -0.253 3.707 3.960 0.001 0.000 0.307 91 G C -0.369 174.549 174.900 0.031 0.000 1.226 91 G CA 1.091 46.200 45.100 0.016 0.000 0.997 91 G HN 0.787 nan 8.290 nan 0.000 0.551 92 P HA 0.009 nan 4.420 nan 0.000 0.226 92 P C 0.520 177.891 177.300 0.119 0.000 1.153 92 P CA 1.030 64.166 63.100 0.060 0.000 0.777 92 P CB -0.002 31.728 31.700 0.050 0.000 0.794 93 Y N 1.882 122.170 120.300 -0.021 0.000 2.584 93 Y HA 0.122 4.672 4.550 0.001 0.000 0.351 93 Y C 1.190 177.078 175.900 -0.019 0.000 1.030 93 Y CA -0.694 57.392 58.100 -0.025 0.000 1.332 93 Y CB -0.320 38.117 38.460 -0.039 0.000 1.148 93 Y HN -0.195 nan 8.280 nan 0.000 0.528 94 L N 5.528 126.657 121.223 -0.157 0.000 2.590 94 L HA 0.269 4.609 4.340 0.001 0.000 0.227 94 L C 1.334 177.975 176.870 -0.382 0.000 1.099 94 L CA 0.275 54.979 54.840 -0.227 0.000 0.872 94 L CB -0.315 41.706 42.059 -0.064 0.000 1.088 94 L HN 0.819 nan 8.230 nan 0.000 0.479 95 A N 2.193 124.638 122.820 -0.626 0.000 2.560 95 A HA -0.205 4.116 4.320 0.001 0.000 0.299 95 A C 0.176 177.685 177.584 -0.125 0.000 1.484 95 A CA 0.990 52.782 52.037 -0.409 0.000 0.749 95 A CB -2.100 16.558 19.000 -0.570 0.000 1.072 95 A HN 0.647 nan 8.150 nan 0.000 0.426 96 D N -0.788 119.596 120.400 -0.027 0.000 2.217 96 D HA 0.495 5.135 4.640 0.001 0.000 0.248 96 D C 1.035 177.367 176.300 0.054 0.000 1.008 96 D CA -0.679 53.327 54.000 0.009 0.000 0.914 96 D CB 1.093 41.906 40.800 0.021 0.000 1.182 96 D HN 0.214 nan 8.370 nan 0.000 0.451 97 L N 1.033 122.296 121.223 0.066 0.000 2.291 97 L HA -0.080 4.260 4.340 0.001 0.000 0.214 97 L C 2.594 179.581 176.870 0.194 0.000 1.120 97 L CA 1.127 56.033 54.840 0.109 0.000 0.799 97 L CB -0.280 41.848 42.059 0.115 0.000 0.925 97 L HN 0.622 nan 8.230 nan 0.000 0.446 98 A N -0.813 122.110 122.820 0.171 0.000 1.930 98 A HA -0.155 4.165 4.320 0.001 0.000 0.217 98 A C 2.460 180.199 177.584 0.258 0.000 1.175 98 A CA 1.838 54.006 52.037 0.218 0.000 0.627 98 A CB -0.433 18.633 19.000 0.111 0.000 0.815 98 A HN 0.360 nan 8.150 nan 0.000 0.443 99 S N 0.782 116.578 115.700 0.160 0.000 2.447 99 S HA -0.120 4.351 4.470 0.001 0.000 0.233 99 S C 1.678 176.322 174.600 0.073 0.000 1.006 99 S CA 0.803 59.075 58.200 0.119 0.000 0.957 99 S CB -0.461 62.801 63.200 0.103 0.000 0.773 99 S HN 0.655 nan 8.310 nan 0.000 0.507 100 N N 1.090 119.801 118.700 0.017 0.000 2.258 100 N HA -0.109 4.632 4.740 0.001 0.000 0.187 100 N C 0.900 176.233 175.510 -0.296 0.000 1.012 100 N CA 1.191 54.130 53.050 -0.185 0.000 0.870 100 N CB -0.319 37.971 38.487 -0.327 0.000 0.977 100 N HN 0.453 nan 8.380 nan 0.000 0.434 101 F N 1.079 121.039 119.950 0.017 0.000 2.743 101 F HA 0.195 4.722 4.527 0.001 0.000 0.297 101 F C 1.128 176.933 175.800 0.008 0.000 1.131 101 F CA -0.175 57.833 58.000 0.013 0.000 1.426 101 F CB -0.153 38.858 39.000 0.018 0.000 1.116 101 F HN -0.158 nan 8.300 nan 0.000 0.583 102 L N 1.269 122.572 121.223 0.135 0.000 2.483 102 L HA 0.023 4.363 4.340 0.001 0.000 0.275 102 L C -1.095 175.795 176.870 0.034 0.000 1.220 102 L CA -1.537 53.349 54.840 0.076 0.000 0.833 102 L CB -0.067 42.024 42.059 0.053 0.000 1.102 102 L HN -0.149 nan 8.230 nan 0.000 0.490 103 P HA -0.152 nan 4.420 nan 0.000 0.215 103 P C 0.558 177.849 177.300 -0.015 0.000 1.153 103 P CA 1.169 64.274 63.100 0.008 0.000 0.853 103 P CB 0.158 31.863 31.700 0.009 0.000 0.788 104 D N -1.889 118.501 120.400 -0.017 0.000 2.363 104 D HA 0.085 4.726 4.640 0.001 0.000 0.226 104 D C 1.488 177.761 176.300 -0.044 0.000 1.020 104 D CA 1.072 55.054 54.000 -0.029 0.000 0.892 104 D CB -0.599 40.185 40.800 -0.025 0.000 0.900 104 D HN 0.163 nan 8.370 nan 0.000 0.531 105 G N 0.284 109.056 108.800 -0.048 0.000 2.148 105 G HA2 -0.249 3.712 3.960 0.001 0.000 0.254 105 G HA3 -0.249 3.712 3.960 0.001 0.000 0.254 105 G C 0.531 175.397 174.900 -0.057 0.000 0.981 105 G CA 0.761 45.816 45.100 -0.074 0.000 0.670 105 G HN 0.575 nan 8.290 nan 0.000 0.528 106 T N -1.450 113.083 114.554 -0.035 0.000 2.686 106 T HA 0.592 4.943 4.350 0.001 0.000 0.308 106 T C 0.125 174.820 174.700 -0.008 0.000 1.667 106 T CA 1.011 63.098 62.100 -0.022 0.000 0.987 106 T CB 0.739 69.556 68.868 -0.085 0.000 1.652 106 T HN 1.647 nan 8.240 nan 0.000 0.496 107 S N 1.041 116.749 115.700 0.014 0.000 2.580 107 S HA 0.352 4.822 4.470 0.001 0.000 0.274 107 S C 1.624 176.220 174.600 -0.005 0.000 1.329 107 S CA 0.435 58.648 58.200 0.022 0.000 1.036 107 S CB 1.052 64.284 63.200 0.054 0.000 0.919 107 S HN 1.201 nan 8.310 nan 0.000 0.515 108 S N 2.351 118.051 115.700 -0.001 0.000 2.453 108 S HA 0.008 4.478 4.470 0.001 0.000 0.231 108 S C 1.873 176.468 174.600 -0.008 0.000 1.005 108 S CA 0.400 58.594 58.200 -0.010 0.000 0.949 108 S CB -0.890 62.307 63.200 -0.004 0.000 0.774 108 S HN 1.107 nan 8.310 nan 0.000 0.510 109 A N 1.637 124.461 122.820 0.007 0.000 2.067 109 A HA 0.422 4.743 4.320 0.001 0.000 0.219 109 A C 2.405 179.996 177.584 0.012 0.000 1.158 109 A CA 1.265 53.311 52.037 0.014 0.000 0.661 109 A CB -1.144 17.872 19.000 0.027 0.000 0.801 109 A HN 0.759 nan 8.150 nan 0.000 0.452 110 A N 0.111 122.929 122.820 -0.003 0.000 1.898 110 A HA -0.037 4.284 4.320 0.001 0.000 0.216 110 A C 2.081 179.585 177.584 -0.133 0.000 1.181 110 A CA 1.412 53.402 52.037 -0.078 0.000 0.620 110 A CB -0.517 18.353 19.000 -0.216 0.000 0.819 110 A HN 0.463 nan 8.150 nan 0.000 0.442 111 I N 0.292 120.800 120.570 -0.103 0.000 2.179 111 I HA -0.264 3.906 4.170 0.001 0.000 0.242 111 I C 1.963 178.060 176.117 -0.034 0.000 1.088 111 I CA 1.237 62.490 61.300 -0.078 0.000 1.357 111 I CB -0.378 37.586 38.000 -0.060 0.000 1.051 111 I HN 0.310 nan 8.210 nan 0.000 0.409 112 N N 0.429 119.118 118.700 -0.019 0.000 2.223 112 N HA -0.217 4.524 4.740 0.001 0.000 0.185 112 N C 1.758 177.270 175.510 0.004 0.000 1.016 112 N CA 1.033 54.083 53.050 -0.001 0.000 0.863 112 N CB -0.316 38.172 38.487 0.002 0.000 0.983 112 N HN 0.348 nan 8.380 nan 0.000 0.429 113 E N 1.243 121.440 120.200 -0.005 0.000 2.077 113 E HA -0.009 4.341 4.350 0.001 0.000 0.193 113 E C 1.785 178.372 176.600 -0.023 0.000 0.989 113 E CA 1.263 57.660 56.400 -0.006 0.000 0.800 113 E CB -0.298 29.408 29.700 0.010 0.000 0.746 113 E HN 0.292 nan 8.360 nan 0.000 0.452 114 A N 0.823 123.624 122.820 -0.032 0.000 1.855 114 A HA -0.155 4.165 4.320 0.001 0.000 0.215 114 A C 2.243 179.898 177.584 0.119 0.000 1.191 114 A CA 1.624 53.645 52.037 -0.027 0.000 0.613 114 A CB -0.553 18.443 19.000 -0.006 0.000 0.829 114 A HN 0.206 nan 8.150 nan 0.000 0.442 115 R N -0.963 119.629 120.500 0.153 0.000 2.119 115 R HA -0.206 4.134 4.340 0.001 0.000 0.246 115 R C 2.538 178.912 176.300 0.123 0.000 1.146 115 R CA 1.838 58.036 56.100 0.162 0.000 0.962 115 R CB -0.383 29.957 30.300 0.067 0.000 0.863 115 R HN 0.514 nan 8.270 nan 0.000 0.442 116 R N 0.799 121.334 120.500 0.058 0.000 2.083 116 R HA -0.143 4.198 4.340 0.001 0.000 0.237 116 R C 2.325 178.640 176.300 0.024 0.000 1.137 116 R CA 1.508 57.628 56.100 0.034 0.000 0.951 116 R CB -0.278 30.028 30.300 0.011 0.000 0.851 116 R HN 0.231 nan 8.270 nan 0.000 0.434 117 L N -0.564 120.646 121.223 -0.023 0.000 2.093 117 L HA -0.149 4.191 4.340 0.001 0.000 0.208 117 L C 2.278 179.105 176.870 -0.072 0.000 1.085 117 L CA 0.953 55.740 54.840 -0.089 0.000 0.755 117 L CB -0.419 41.520 42.059 -0.201 0.000 0.904 117 L HN 0.129 nan 8.230 nan 0.000 0.435 118 F N 0.392 120.336 119.950 -0.009 0.000 2.102 118 F HA -0.215 4.312 4.527 0.000 0.000 0.298 118 F C 2.703 178.509 175.800 0.009 0.000 1.105 118 F CA 1.711 59.707 58.000 -0.007 0.000 1.239 118 F CB -1.022 37.958 39.000 -0.034 0.000 0.991 118 F HN -0.020 nan 8.300 nan 0.000 0.474 119 T N 0.281 114.952 114.554 0.194 0.000 2.788 119 T HA -0.189 4.162 4.350 0.001 0.000 0.268 119 T C 2.034 176.788 174.700 0.091 0.000 1.044 119 T CA 1.139 63.309 62.100 0.116 0.000 1.139 119 T CB -0.558 68.359 68.868 0.081 0.000 0.867 119 T HN 0.062 nan 8.240 nan 0.000 0.454 120 L N 1.023 122.292 121.223 0.076 0.000 2.083 120 L HA 0.070 4.411 4.340 0.001 0.000 0.209 120 L C 2.595 179.527 176.870 0.102 0.000 1.083 120 L CA 1.527 56.407 54.840 0.068 0.000 0.752 120 L CB -0.748 41.333 42.059 0.038 0.000 0.899 120 L HN 0.227 nan 8.230 nan 0.000 0.433 121 A N -0.633 122.256 122.820 0.115 0.000 1.930 121 A HA -0.262 4.058 4.320 0.001 0.000 0.217 121 A C 2.139 179.796 177.584 0.120 0.000 1.175 121 A CA 1.826 53.952 52.037 0.148 0.000 0.627 121 A CB -0.919 18.167 19.000 0.143 0.000 0.815 121 A HN 0.607 nan 8.150 nan 0.000 0.443 122 N N -0.668 118.099 118.700 0.112 0.000 2.120 122 N HA -0.128 4.612 4.740 0.001 0.000 0.188 122 N C 1.661 177.211 175.510 0.067 0.000 1.024 122 N CA 2.333 55.433 53.050 0.082 0.000 0.852 122 N CB -0.365 38.169 38.487 0.079 0.000 1.003 122 N HN 0.345 nan 8.380 nan 0.000 0.424 123 T N -0.175 114.422 114.554 0.071 0.000 2.674 123 T HA -0.119 4.232 4.350 0.001 0.000 0.265 123 T C 1.824 176.564 174.700 0.067 0.000 1.039 123 T CA 1.415 63.551 62.100 0.060 0.000 1.150 123 T CB -0.268 68.634 68.868 0.057 0.000 0.864 123 T HN 0.212 nan 8.240 nan 0.000 0.427 124 K N -0.348 120.110 120.400 0.097 0.000 2.076 124 K HA 0.090 4.410 4.320 0.001 0.000 0.204 124 K C 0.396 177.051 176.600 0.093 0.000 1.051 124 K CA 0.719 57.082 56.287 0.126 0.000 0.949 124 K CB 0.248 32.884 32.500 0.227 0.000 0.726 124 K HN 0.258 nan 8.250 nan 0.000 0.443 125 c N 1.389 120.027 118.600 0.063 0.000 3.517 125 c HA 0.292 4.863 4.570 0.001 0.000 0.202 125 c C -2.045 172.039 174.090 -0.010 0.000 1.370 125 c CA -1.227 55.095 56.329 -0.012 0.000 1.308 125 c CB 1.065 43.511 42.510 -0.106 0.000 1.840 125 c HN 0.350 nan 8.230 nan 0.000 0.525 126 P HA -0.083 nan 4.420 nan 0.000 0.231 126 P C 0.755 178.050 177.300 -0.008 0.000 1.158 126 P CA 1.426 64.531 63.100 0.009 0.000 0.763 126 P CB 0.297 32.004 31.700 0.012 0.000 0.805 127 N N -0.545 118.137 118.700 -0.030 0.000 2.282 127 N HA 0.109 4.850 4.740 0.001 0.000 0.185 127 N C 0.819 176.291 175.510 -0.062 0.000 1.099 127 N CA 0.017 53.043 53.050 -0.041 0.000 0.878 127 N CB 0.144 38.606 38.487 -0.042 0.000 0.993 127 N HN 0.087 nan 8.380 nan 0.000 0.481 128 A N 0.780 123.549 122.820 -0.085 0.000 2.386 128 A HA 0.604 4.924 4.320 0.001 0.000 0.248 128 A C 0.303 177.847 177.584 -0.067 0.000 1.082 128 A CA -0.385 51.584 52.037 -0.114 0.000 0.789 128 A CB 0.240 19.134 19.000 -0.177 0.000 1.025 128 A HN 0.203 nan 8.150 nan 0.000 0.490 129 A N 2.099 124.869 122.820 -0.082 0.000 2.404 129 A HA 0.519 4.840 4.320 0.001 0.000 0.273 129 A C 0.048 177.632 177.584 -0.001 0.000 1.144 129 A CA -0.210 51.800 52.037 -0.044 0.000 0.806 129 A CB -0.436 18.515 19.000 -0.081 0.000 1.080 129 A HN 0.673 nan 8.150 nan 0.000 0.509 130 I N 3.608 124.219 120.570 0.068 0.000 2.365 130 I HA 0.391 4.562 4.170 0.001 0.000 0.291 130 I C -0.018 176.207 176.117 0.180 0.000 1.004 130 I CA -0.494 60.893 61.300 0.144 0.000 1.311 130 I CB 1.335 39.468 38.000 0.221 0.000 1.401 130 I HN 0.505 nan 8.210 nan 0.000 0.491 131 V N 2.555 122.605 119.914 0.227 0.000 2.914 131 V HA 0.887 5.007 4.120 0.001 0.000 0.314 131 V C -0.256 176.075 176.094 0.394 0.000 1.084 131 V CA -0.527 61.944 62.300 0.285 0.000 0.963 131 V CB 1.626 33.600 31.823 0.251 0.000 1.025 131 V HN 0.827 nan 8.190 nan 0.000 0.432 132 S N 1.477 117.416 115.700 0.400 0.000 2.588 132 S HA 0.996 5.467 4.470 0.001 0.000 0.275 132 S C -0.336 174.514 174.600 0.415 0.000 1.130 132 S CA -0.046 58.379 58.200 0.374 0.000 0.855 132 S CB 1.782 65.203 63.200 0.369 0.000 1.116 132 S HN 2.067 nan 8.310 nan 0.000 0.472 133 G N -0.878 108.179 108.800 0.429 0.000 2.672 133 G HA2 0.820 4.781 3.960 0.001 0.000 0.292 133 G HA3 0.820 4.781 3.960 0.001 0.000 0.292 133 G C -0.513 174.524 174.900 0.229 0.000 1.375 133 G CA -0.581 44.844 45.100 0.542 0.000 0.890 133 G HN 1.397 nan 8.290 nan 0.000 0.476 134 G N -1.398 107.521 108.800 0.199 0.000 2.759 134 G HA2 0.556 4.516 3.960 0.001 0.000 0.297 134 G HA3 0.556 4.516 3.960 0.001 0.000 0.297 134 G C -2.341 172.729 174.900 0.283 0.000 1.434 134 G CA -0.540 44.489 45.100 -0.118 0.000 0.980 134 G HN 0.993 nan 8.290 nan 0.000 0.531 135 Y N 2.227 122.561 120.300 0.056 0.000 2.338 135 Y HA 0.635 5.186 4.550 0.001 0.000 0.333 135 Y C 0.719 176.730 175.900 0.184 0.000 0.968 135 Y CA -0.094 58.187 58.100 0.302 0.000 1.123 135 Y CB 1.623 40.397 38.460 0.524 0.000 1.165 135 Y HN 1.263 nan 8.280 nan 0.000 0.452 136 S N 2.756 118.508 115.700 0.087 0.000 4.139 136 S HA -0.425 4.046 4.470 0.001 0.000 0.603 136 S C 1.658 176.238 174.600 -0.034 0.000 1.897 136 S CA 2.080 60.234 58.200 -0.078 0.000 4.241 136 S CB -1.453 61.519 63.200 -0.379 0.000 0.221 136 S HN 0.988 nan 8.310 nan 0.000 0.488 137 Q N 0.845 120.608 119.800 -0.062 0.000 2.152 137 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 137 Q C 2.129 178.114 176.000 -0.026 0.000 0.985 137 Q CA 2.062 57.859 55.803 -0.010 0.000 0.863 137 Q CB -1.028 27.747 28.738 0.062 0.000 0.904 137 Q HN 0.796 nan 8.270 nan 0.000 0.422 138 G N -0.297 108.494 108.800 -0.015 0.000 2.470 138 G HA2 -0.285 3.675 3.960 0.001 0.000 0.220 138 G HA3 -0.285 3.675 3.960 0.001 0.000 0.220 138 G C 1.406 176.224 174.900 -0.137 0.000 1.121 138 G CA 1.343 46.367 45.100 -0.127 0.000 0.766 138 G HN 0.590 nan 8.290 nan 0.000 0.553 139 T N -1.306 113.230 114.554 -0.030 0.000 2.904 139 T HA 0.220 4.571 4.350 0.001 0.000 0.267 139 T C 2.516 177.236 174.700 0.032 0.000 1.059 139 T CA 1.491 63.593 62.100 0.003 0.000 1.137 139 T CB -0.238 68.710 68.868 0.134 0.000 0.879 139 T HN 0.277 nan 8.240 nan 0.000 0.467 140 A N 0.889 123.725 122.820 0.027 0.000 2.014 140 A HA 0.200 4.520 4.320 0.001 0.000 0.218 140 A C 2.539 180.073 177.584 -0.083 0.000 1.163 140 A CA 1.111 53.150 52.037 0.002 0.000 0.652 140 A CB -0.832 18.147 19.000 -0.034 0.000 0.808 140 A HN 0.420 nan 8.150 nan 0.000 0.449 141 V N -0.053 119.755 119.914 -0.178 0.000 2.307 141 V HA -0.262 3.859 4.120 0.001 0.000 0.245 141 V C 2.687 178.697 176.094 -0.139 0.000 1.045 141 V CA 1.904 64.056 62.300 -0.248 0.000 1.024 141 V CB -0.633 30.898 31.823 -0.487 0.000 0.651 141 V HN 0.493 nan 8.190 nan 0.000 0.449 142 M N 0.141 119.673 119.600 -0.115 0.000 2.059 142 M HA -0.128 4.353 4.480 0.001 0.000 0.259 142 M C 2.483 178.719 176.300 -0.107 0.000 1.072 142 M CA 2.402 57.660 55.300 -0.069 0.000 1.117 142 M CB -1.510 31.041 32.600 -0.082 0.000 1.320 142 M HN 0.391 nan 8.290 nan 0.000 0.408 143 A N 0.188 122.957 122.820 -0.086 0.000 1.978 143 A HA -0.025 4.295 4.320 0.001 0.000 0.220 143 A C 2.399 179.956 177.584 -0.045 0.000 1.170 143 A CA 2.015 54.022 52.037 -0.051 0.000 0.636 143 A CB -1.367 17.694 19.000 0.101 0.000 0.810 143 A HN 0.564 nan 8.150 nan 0.000 0.448 144 G N -0.100 108.672 108.800 -0.046 0.000 2.424 144 G HA2 -0.143 3.818 3.960 0.001 0.000 0.214 144 G HA3 -0.143 3.818 3.960 0.001 0.000 0.214 144 G C 2.051 176.914 174.900 -0.061 0.000 1.202 144 G CA 1.753 46.824 45.100 -0.049 0.000 0.793 144 G HN 0.833 nan 8.290 nan 0.000 0.534 145 S N 0.813 116.475 115.700 -0.064 0.000 2.348 145 S HA -0.053 4.417 4.470 0.001 0.000 0.221 145 S C 2.394 176.917 174.600 -0.130 0.000 1.033 145 S CA 1.238 59.409 58.200 -0.049 0.000 1.010 145 S CB -0.525 62.699 63.200 0.040 0.000 0.891 145 S HN 0.289 nan 8.310 nan 0.000 0.442 146 I N 3.020 123.449 120.570 -0.235 0.000 2.264 146 I HA -0.208 3.963 4.170 0.001 0.000 0.248 146 I C 2.993 178.952 176.117 -0.264 0.000 1.111 146 I CA 1.532 62.569 61.300 -0.437 0.000 1.382 146 I CB -0.649 36.956 38.000 -0.659 0.000 1.060 146 I HN 0.571 nan 8.210 nan 0.000 0.418 147 S N 0.481 116.092 115.700 -0.148 0.000 2.419 147 S HA -0.099 4.371 4.470 0.001 0.000 0.233 147 S C 1.927 176.501 174.600 -0.044 0.000 1.016 147 S CA 1.096 59.260 58.200 -0.060 0.000 0.974 147 S CB -0.834 62.348 63.200 -0.029 0.000 0.786 147 S HN 0.504 nan 8.310 nan 0.000 0.492 148 G N 0.530 109.294 108.800 -0.060 0.000 3.088 148 G HA2 0.404 4.365 3.960 0.001 0.000 0.217 148 G HA3 0.404 4.365 3.960 0.001 0.000 0.217 148 G C 0.303 175.179 174.900 -0.040 0.000 1.159 148 G CA -0.482 44.595 45.100 -0.039 0.000 0.760 148 G HN 0.433 nan 8.290 nan 0.000 0.550 149 L N 1.928 123.110 121.223 -0.068 0.000 2.436 149 L HA 0.258 4.598 4.340 0.001 0.000 0.265 149 L C 1.278 178.130 176.870 -0.030 0.000 1.168 149 L CA -0.585 54.216 54.840 -0.065 0.000 0.815 149 L CB 1.095 43.072 42.059 -0.136 0.000 1.109 149 L HN 0.191 nan 8.230 nan 0.000 0.462 150 S N 0.636 116.325 115.700 -0.017 0.000 2.558 150 S HA -0.071 4.400 4.470 0.001 0.000 0.291 150 S C 1.138 175.738 174.600 0.001 0.000 1.306 150 S CA -0.109 58.089 58.200 -0.004 0.000 1.056 150 S CB 0.846 64.047 63.200 0.003 0.000 0.836 150 S HN 0.710 nan 8.310 nan 0.000 0.504 151 T N 4.012 118.569 114.554 0.005 0.000 2.699 151 T HA -0.153 4.197 4.350 0.001 0.000 0.268 151 T C 1.927 176.635 174.700 0.013 0.000 1.036 151 T CA 2.275 64.381 62.100 0.010 0.000 1.147 151 T CB -1.065 67.805 68.868 0.003 0.000 0.862 151 T HN 0.882 nan 8.240 nan 0.000 0.446 152 T N 1.938 116.498 114.554 0.010 0.000 2.653 152 T HA -0.116 4.235 4.350 0.001 0.000 0.268 152 T C 1.918 176.630 174.700 0.020 0.000 1.035 152 T CA 1.402 63.510 62.100 0.013 0.000 1.154 152 T CB -0.473 68.403 68.868 0.013 0.000 0.862 152 T HN 0.353 nan 8.240 nan 0.000 0.441 153 I N 0.499 121.079 120.570 0.016 0.000 2.193 153 I HA -0.115 4.055 4.170 0.001 0.000 0.240 153 I C 2.546 178.669 176.117 0.010 0.000 1.084 153 I CA 1.218 62.526 61.300 0.014 0.000 1.365 153 I CB -0.289 37.712 38.000 0.002 0.000 1.064 153 I HN 0.113 nan 8.210 nan 0.000 0.410 154 K N 0.485 120.892 120.400 0.012 0.000 2.242 154 K HA -0.270 4.051 4.320 0.001 0.000 0.206 154 K C 1.684 178.407 176.600 0.205 0.000 1.045 154 K CA 1.893 58.271 56.287 0.153 0.000 0.930 154 K CB -0.442 32.198 32.500 0.232 0.000 0.726 154 K HN 0.296 nan 8.250 nan 0.000 0.462 155 N N 0.382 119.132 118.700 0.084 0.000 2.409 155 N HA -0.100 4.641 4.740 0.001 0.000 0.179 155 N C 1.616 177.156 175.510 0.050 0.000 1.032 155 N CA 0.536 53.613 53.050 0.044 0.000 0.898 155 N CB 0.250 38.746 38.487 0.016 0.000 0.971 155 N HN 0.177 nan 8.380 nan 0.000 0.441 156 Q N -0.165 119.672 119.800 0.062 0.000 2.398 156 Q HA 0.139 4.479 4.340 0.001 0.000 0.204 156 Q C -0.337 175.719 176.000 0.093 0.000 0.932 156 Q CA 0.155 55.995 55.803 0.061 0.000 0.916 156 Q CB 0.434 29.207 28.738 0.058 0.000 1.024 156 Q HN 0.366 nan 8.270 nan 0.000 0.504 157 I N 2.518 123.165 120.570 0.127 0.000 2.329 157 I HA -0.006 4.165 4.170 0.001 0.000 0.295 157 I C 0.730 176.984 176.117 0.227 0.000 1.109 157 I CA -0.260 61.141 61.300 0.169 0.000 1.297 157 I CB 0.731 38.763 38.000 0.054 0.000 1.433 157 I HN -0.105 nan 8.210 nan 0.000 0.509 158 K N 4.463 124.957 120.400 0.157 0.000 2.243 158 K HA 0.207 4.527 4.320 0.001 0.000 0.201 158 K C 0.776 177.447 176.600 0.118 0.000 1.051 158 K CA 0.158 56.504 56.287 0.098 0.000 0.970 158 K CB 0.293 32.809 32.500 0.026 0.000 0.755 158 K HN 0.779 nan 8.250 nan 0.000 0.465 159 G N -0.068 108.852 108.800 0.200 0.000 2.755 159 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 159 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 159 G C -1.649 173.454 174.900 0.338 0.000 1.441 159 G CA -0.524 44.731 45.100 0.258 0.000 0.964 159 G HN -0.140 nan 8.290 nan 0.000 0.540 160 V N 1.227 121.375 119.914 0.389 0.000 2.577 160 V HA 0.704 4.825 4.120 0.001 0.000 0.303 160 V C 0.068 176.227 176.094 0.107 0.000 1.042 160 V CA -0.901 61.530 62.300 0.219 0.000 0.872 160 V CB 1.659 33.518 31.823 0.061 0.000 0.998 160 V HN 1.220 nan 8.190 nan 0.000 0.423 161 V N 3.743 123.693 119.914 0.061 0.000 2.409 161 V HA 0.713 4.834 4.120 0.001 0.000 0.291 161 V C -0.717 175.184 176.094 -0.322 0.000 1.020 161 V CA -0.571 61.633 62.300 -0.159 0.000 0.848 161 V CB 1.411 33.232 31.823 -0.002 0.000 0.990 161 V HN 0.672 nan 8.190 nan 0.000 0.430 162 L N 5.660 126.594 121.223 -0.481 0.000 2.294 162 L HA 0.590 4.930 4.340 0.001 0.000 0.283 162 L C -0.990 175.639 176.870 -0.403 0.000 1.015 162 L CA -0.264 54.343 54.840 -0.388 0.000 0.831 162 L CB 1.353 43.121 42.059 -0.484 0.000 1.217 162 L HN 0.565 nan 8.230 nan 0.000 0.420 163 F N 1.518 121.504 119.950 0.059 0.000 2.390 163 F HA 0.497 5.024 4.527 0.001 0.000 0.361 163 F C 1.212 176.891 175.800 -0.202 0.000 1.124 163 F CA -0.726 57.120 58.000 -0.257 0.000 1.149 163 F CB 1.176 40.029 39.000 -0.244 0.000 1.160 163 F HN 0.696 nan 8.300 nan 0.000 0.501 164 G N 2.594 111.252 108.800 -0.236 0.000 2.422 164 G HA2 -0.313 3.648 3.960 0.001 0.000 0.290 164 G HA3 -0.313 3.648 3.960 0.001 0.000 0.290 164 G C -0.791 174.249 174.900 0.233 0.000 1.059 164 G CA -0.820 44.382 45.100 0.170 0.000 1.242 164 G HN 0.650 nan 8.290 nan 0.000 0.520 165 Y N 2.498 122.804 120.300 0.010 0.000 2.637 165 Y HA 0.366 4.916 4.550 0.001 0.000 0.350 165 Y C 1.983 177.869 175.900 -0.024 0.000 1.069 165 Y CA -0.106 57.978 58.100 -0.026 0.000 1.397 165 Y CB 0.323 38.741 38.460 -0.071 0.000 1.163 165 Y HN 0.587 nan 8.280 nan 0.000 0.527 166 T N 0.892 115.460 114.554 0.023 0.000 3.163 166 T HA -0.009 4.341 4.350 0.001 0.000 0.260 166 T C 0.828 175.341 174.700 -0.310 0.000 1.156 166 T CA 0.777 62.799 62.100 -0.129 0.000 1.072 166 T CB -0.018 68.795 68.868 -0.091 0.000 0.937 166 T HN 0.356 nan 8.240 nan 0.000 0.528 167 K N 0.808 120.803 120.400 -0.674 0.000 2.564 167 K HA 0.328 4.649 4.320 0.001 0.000 0.205 167 K C 1.137 177.105 176.600 -1.053 0.000 1.053 167 K CA -0.143 55.716 56.287 -0.714 0.000 1.072 167 K CB 0.124 32.334 32.500 -0.485 0.000 0.822 167 K HN 0.326 nan 8.250 nan 0.000 0.497 168 N N 1.406 119.468 118.700 -1.063 0.000 2.036 168 N HA -0.196 4.545 4.740 0.001 0.000 0.195 168 N C 1.606 176.943 175.510 -0.288 0.000 1.037 168 N CA 1.371 54.092 53.050 -0.548 0.000 0.855 168 N CB -0.002 38.361 38.487 -0.207 0.000 1.033 168 N HN 0.136 nan 8.380 nan 0.000 0.423 169 L N 0.644 121.719 121.223 -0.246 0.000 1.976 169 L HA -0.128 4.212 4.340 0.001 0.000 0.209 169 L C 2.118 178.908 176.870 -0.133 0.000 1.071 169 L CA 1.796 56.543 54.840 -0.156 0.000 0.746 169 L CB -0.999 40.991 42.059 -0.115 0.000 0.890 169 L HN 0.257 nan 8.230 nan 0.000 0.432 170 Q N -0.430 119.277 119.800 -0.155 0.000 2.084 170 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 170 Q C 1.806 177.747 176.000 -0.097 0.000 0.978 170 Q CA 1.789 57.523 55.803 -0.114 0.000 0.844 170 Q CB -0.336 28.331 28.738 -0.119 0.000 0.898 170 Q HN 0.451 nan 8.270 nan 0.000 0.426 171 N N -0.382 118.240 118.700 -0.130 0.000 2.398 171 N HA 0.045 4.786 4.740 0.001 0.000 0.188 171 N C -0.424 175.079 175.510 -0.011 0.000 1.122 171 N CA 0.149 53.169 53.050 -0.050 0.000 0.866 171 N CB 0.478 38.966 38.487 0.001 0.000 0.970 171 N HN 0.048 nan 8.380 nan 0.000 0.462 172 L N -0.051 121.148 121.223 -0.041 0.000 3.598 172 L HA -0.185 4.155 4.340 0.001 0.000 0.422 172 L C 1.008 177.887 176.870 0.015 0.000 1.262 172 L CA 0.954 55.781 54.840 -0.022 0.000 0.889 172 L CB -2.314 39.736 42.059 -0.015 0.000 1.857 172 L HN 0.435 nan 8.230 nan 0.000 0.858 173 G N 0.260 109.092 108.800 0.054 0.000 2.187 173 G HA2 -0.358 3.602 3.960 0.001 0.000 0.261 173 G HA3 -0.358 3.602 3.960 0.001 0.000 0.261 173 G C 0.576 175.550 174.900 0.124 0.000 1.000 173 G CA 1.226 46.407 45.100 0.135 0.000 0.718 173 G HN 0.940 nan 8.290 nan 0.000 0.519 174 R N -1.347 119.241 120.500 0.146 0.000 2.867 174 R HA 0.802 5.143 4.340 0.001 0.000 0.268 174 R C -0.290 176.085 176.300 0.126 0.000 1.014 174 R CA -1.416 54.732 56.100 0.080 0.000 0.946 174 R CB 1.281 31.604 30.300 0.038 0.000 1.208 174 R HN 0.086 nan 8.270 nan 0.000 0.477 175 I N 2.369 122.979 120.570 0.067 0.000 2.396 175 I HA 0.240 4.411 4.170 0.001 0.000 0.289 175 I C -1.978 174.196 176.117 0.096 0.000 1.056 175 I CA -2.361 58.983 61.300 0.074 0.000 1.365 175 I CB 1.273 39.294 38.000 0.035 0.000 1.407 175 I HN 0.394 nan 8.210 nan 0.000 0.509 176 P HA 0.038 nan 4.420 nan 0.000 0.266 176 P C -0.151 177.188 177.300 0.066 0.000 1.195 176 P CA 0.214 63.346 63.100 0.054 0.000 0.768 176 P CB 0.291 32.010 31.700 0.032 0.000 0.838 177 N N -0.894 117.840 118.700 0.057 0.000 2.828 177 N HA -0.243 4.498 4.740 0.001 0.000 0.248 177 N C -0.537 175.054 175.510 0.134 0.000 1.044 177 N CA 1.112 54.199 53.050 0.063 0.000 0.851 177 N CB -1.692 36.822 38.487 0.044 0.000 1.136 177 N HN 0.441 nan 8.380 nan 0.000 0.572 178 F N 1.500 121.420 119.950 -0.050 0.000 2.562 178 F HA 0.340 4.868 4.527 0.000 0.000 0.319 178 F C -0.187 175.585 175.800 -0.047 0.000 1.154 178 F CA -0.870 57.094 58.000 -0.059 0.000 0.931 178 F CB 1.182 40.132 39.000 -0.083 0.000 1.198 178 F HN -0.201 nan 8.300 nan 0.000 0.444 179 E N 2.122 121.959 120.200 -0.604 0.000 2.502 179 E HA 0.027 4.377 4.350 0.001 0.000 0.261 179 E C 1.226 177.671 176.600 -0.258 0.000 0.974 179 E CA 0.965 57.137 56.400 -0.380 0.000 0.936 179 E CB 0.631 30.102 29.700 -0.383 0.000 0.926 179 E HN 0.680 nan 8.360 nan 0.000 0.459 180 T N -0.991 113.492 114.554 -0.118 0.000 2.915 180 T HA -0.204 4.147 4.350 0.001 0.000 0.269 180 T C 1.702 176.384 174.700 -0.031 0.000 1.071 180 T CA 1.051 63.117 62.100 -0.057 0.000 1.132 180 T CB -0.258 68.582 68.868 -0.046 0.000 0.878 180 T HN 0.405 nan 8.240 nan 0.000 0.479 181 S N 1.854 117.526 115.700 -0.047 0.000 2.423 181 S HA 0.003 4.474 4.470 0.001 0.000 0.231 181 S C 1.746 176.412 174.600 0.111 0.000 1.014 181 S CA 0.482 58.691 58.200 0.014 0.000 0.965 181 S CB -0.399 62.785 63.200 -0.026 0.000 0.785 181 S HN 0.639 nan 8.310 nan 0.000 0.495 182 K N 1.029 121.467 120.400 0.063 0.000 2.374 182 K HA 0.203 4.523 4.320 0.001 0.000 0.196 182 K C -0.378 176.490 176.600 0.448 0.000 1.023 182 K CA 0.189 56.598 56.287 0.203 0.000 1.103 182 K CB 0.543 33.058 32.500 0.024 0.000 0.848 182 K HN 0.222 nan 8.250 nan 0.000 0.528 183 T N 1.164 115.867 114.554 0.248 0.000 2.770 183 T HA 0.274 4.624 4.350 0.001 0.000 0.283 183 T C -1.056 173.467 174.700 -0.295 0.000 0.988 183 T CA -0.643 61.488 62.100 0.052 0.000 0.957 183 T CB 1.597 70.487 68.868 0.037 0.000 0.930 183 T HN -0.017 nan 8.240 nan 0.000 0.443 184 E N 2.758 122.558 120.200 -0.667 0.000 2.191 184 E HA 0.528 4.878 4.350 0.001 0.000 0.263 184 E C -1.327 174.687 176.600 -0.977 0.000 0.881 184 E CA -0.620 55.151 56.400 -1.047 0.000 0.757 184 E CB 1.031 29.608 29.700 -1.871 0.000 1.147 184 E HN 0.340 nan 8.360 nan 0.000 0.414 185 V N 5.534 124.955 119.914 -0.822 0.000 2.435 185 V HA 0.367 4.487 4.120 0.001 0.000 0.290 185 V C -0.875 174.791 176.094 -0.714 0.000 1.030 185 V CA -0.605 61.308 62.300 -0.646 0.000 0.881 185 V CB 0.807 32.439 31.823 -0.319 0.000 0.983 185 V HN 0.631 nan 8.190 nan 0.000 0.445 186 Y N 2.686 122.865 120.300 -0.202 0.000 2.356 186 Y HA 0.496 5.046 4.550 0.001 0.000 0.334 186 Y C 0.155 176.089 175.900 0.057 0.000 0.958 186 Y CA -0.556 57.514 58.100 -0.050 0.000 1.196 186 Y CB 1.599 40.059 38.460 -0.000 0.000 1.137 186 Y HN 0.531 nan 8.280 nan 0.000 0.485 187 c N 3.292 122.060 118.600 0.281 0.000 2.653 187 c HA 0.203 4.774 4.570 0.001 0.000 0.291 187 c C -0.060 174.198 174.090 0.279 0.000 1.064 187 c CA -1.066 55.426 56.329 0.272 0.000 1.469 187 c CB -0.737 41.824 42.510 0.086 0.000 1.861 187 c HN 0.825 nan 8.230 nan 0.000 0.434 188 D N 1.257 121.893 120.400 0.394 0.000 2.443 188 D HA 0.130 4.771 4.640 0.001 0.000 0.239 188 D C 1.538 177.958 176.300 0.200 0.000 1.136 188 D CA -0.008 54.109 54.000 0.196 0.000 0.879 188 D CB 0.771 41.574 40.800 0.004 0.000 1.195 188 D HN 0.610 nan 8.370 nan 0.000 0.443 189 I N 0.999 121.669 120.570 0.167 0.000 2.264 189 I HA -0.192 3.979 4.170 0.001 0.000 0.248 189 I C 1.758 178.043 176.117 0.280 0.000 1.111 189 I CA 1.425 62.873 61.300 0.246 0.000 1.382 189 I CB -0.324 37.775 38.000 0.166 0.000 1.060 189 I HN 0.293 nan 8.210 nan 0.000 0.418 190 A N -0.074 122.841 122.820 0.158 0.000 2.167 190 A HA -0.067 4.254 4.320 0.001 0.000 0.214 190 A C 1.006 178.672 177.584 0.135 0.000 1.151 190 A CA 0.617 52.719 52.037 0.108 0.000 0.735 190 A CB -0.604 18.433 19.000 0.062 0.000 0.802 190 A HN 0.508 nan 8.150 nan 0.000 0.467 191 D N 0.252 120.784 120.400 0.219 0.000 2.393 191 D HA 0.507 5.147 4.640 0.001 0.000 0.232 191 D C 1.268 177.711 176.300 0.238 0.000 1.192 191 D CA 0.504 54.645 54.000 0.235 0.000 0.882 191 D CB 1.038 42.037 40.800 0.331 0.000 1.038 191 D HN 0.144 nan 8.370 nan 0.000 0.499 192 A N 3.484 126.331 122.820 0.045 0.000 1.892 192 A HA -0.211 4.109 4.320 0.001 0.000 0.218 192 A C 2.281 179.817 177.584 -0.080 0.000 1.188 192 A CA 2.121 54.018 52.037 -0.233 0.000 0.631 192 A CB -0.947 17.566 19.000 -0.811 0.000 0.822 192 A HN 0.700 nan 8.150 nan 0.000 0.447 193 V N -3.075 116.818 119.914 -0.035 0.000 2.828 193 V HA -0.231 3.890 4.120 0.001 0.000 0.260 193 V C 1.965 178.062 176.094 0.005 0.000 1.101 193 V CA 1.948 64.228 62.300 -0.033 0.000 1.123 193 V CB -1.825 29.995 31.823 -0.004 0.000 0.704 193 V HN 0.540 nan 8.190 nan 0.000 0.493 194 c N -0.244 118.412 118.600 0.093 0.000 2.562 194 c HA 0.261 4.831 4.570 0.001 0.000 0.266 194 c C 1.639 175.617 174.090 -0.187 0.000 1.382 194 c CA 0.127 56.432 56.329 -0.040 0.000 1.742 194 c CB -1.629 40.861 42.510 -0.034 0.000 1.812 194 c HN 0.724 nan 8.230 nan 0.000 0.559 195 Y N 0.097 120.335 120.300 -0.104 0.000 2.658 195 Y HA 0.353 4.904 4.550 0.001 0.000 0.276 195 Y C 1.760 177.593 175.900 -0.113 0.000 1.167 195 Y CA 0.389 58.430 58.100 -0.099 0.000 1.230 195 Y CB -0.429 37.968 38.460 -0.105 0.000 1.144 195 Y HN 0.283 nan 8.280 nan 0.000 0.529 196 G N 0.455 109.239 108.800 -0.028 0.000 2.162 196 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 196 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 196 G C 0.375 175.243 174.900 -0.052 0.000 0.976 196 G CA 0.649 45.715 45.100 -0.057 0.000 0.655 196 G HN 0.497 nan 8.290 nan 0.000 0.533 197 T N -3.075 111.431 114.554 -0.080 0.000 2.591 197 T HA 0.815 5.166 4.350 0.001 0.000 0.274 197 T C -1.179 173.418 174.700 -0.171 0.000 0.945 197 T CA -0.949 61.095 62.100 -0.094 0.000 1.087 197 T CB 2.253 71.095 68.868 -0.043 0.000 1.416 197 T HN 0.647 nan 8.240 nan 0.000 0.514 198 L N 1.369 122.525 121.223 -0.112 0.000 2.446 198 L HA 0.622 4.963 4.340 0.001 0.000 0.268 198 L C -1.534 175.454 176.870 0.196 0.000 0.975 198 L CA -0.790 54.001 54.840 -0.081 0.000 0.848 198 L CB 1.159 43.079 42.059 -0.231 0.000 1.225 198 L HN 0.595 nan 8.230 nan 0.000 0.410 199 F N 3.908 123.888 119.950 0.051 0.000 2.422 199 F HA 0.578 5.106 4.527 0.001 0.000 0.333 199 F C 0.424 176.267 175.800 0.072 0.000 1.095 199 F CA -1.383 56.658 58.000 0.068 0.000 1.038 199 F CB 1.493 40.522 39.000 0.048 0.000 1.156 199 F HN 0.170 nan 8.300 nan 0.000 0.483 200 I N 5.242 125.984 120.570 0.288 0.000 2.437 200 I HA 0.475 4.646 4.170 0.001 0.000 0.279 200 I C -1.147 175.049 176.117 0.133 0.000 1.028 200 I CA -0.429 60.984 61.300 0.188 0.000 1.142 200 I CB 1.082 39.204 38.000 0.204 0.000 1.266 200 I HN 0.516 nan 8.210 nan 0.000 0.461 201 L N 4.869 126.160 121.223 0.114 0.000 2.672 201 L HA 0.683 5.024 4.340 0.001 0.000 0.256 201 L C -2.798 174.106 176.870 0.057 0.000 0.946 201 L CA -1.702 53.178 54.840 0.068 0.000 0.889 201 L CB 1.041 43.128 42.059 0.047 0.000 1.441 201 L HN 0.127 nan 8.230 nan 0.000 0.418 202 P HA 0.389 nan 4.420 nan 0.000 0.259 202 P C -0.673 176.614 177.300 -0.021 0.000 1.163 202 P CA 0.463 63.564 63.100 0.002 0.000 0.760 202 P CB 0.615 32.303 31.700 -0.019 0.000 0.762 203 A N 2.539 125.344 122.820 -0.024 0.000 2.593 203 A HA 0.539 4.859 4.320 0.001 0.000 0.290 203 A C -0.820 176.711 177.584 -0.089 0.000 1.126 203 A CA -0.737 51.266 52.037 -0.057 0.000 0.695 203 A CB 0.917 19.961 19.000 0.073 0.000 1.290 203 A HN 0.574 nan 8.150 nan 0.000 0.414 204 H N 0.028 119.165 119.070 0.111 0.000 2.707 204 H HA 0.224 4.780 4.556 0.001 0.000 0.359 204 H C -0.499 174.941 175.328 0.186 0.000 1.113 204 H CA 0.501 56.624 56.048 0.124 0.000 1.422 204 H CB 0.587 30.384 29.762 0.059 0.000 1.443 204 H HN 0.530 nan 8.280 nan 0.000 0.591 205 F N 2.755 122.811 119.950 0.177 0.000 2.543 205 F HA 0.018 4.546 4.527 0.001 0.000 0.375 205 F C 0.391 176.177 175.800 -0.024 0.000 1.075 205 F CA -0.366 57.702 58.000 0.113 0.000 1.225 205 F CB 0.160 39.195 39.000 0.059 0.000 1.099 205 F HN 0.422 nan 8.300 nan 0.000 0.561 206 L N 5.911 126.801 121.223 -0.555 0.000 2.477 206 L HA -0.009 4.331 4.340 0.001 0.000 0.220 206 L C 0.234 176.316 176.870 -1.314 0.000 1.106 206 L CA 0.347 54.646 54.840 -0.901 0.000 0.851 206 L CB -0.291 41.257 42.059 -0.852 0.000 0.994 206 L HN 0.606 nan 8.230 nan 0.000 0.462 207 Y N -1.025 118.458 120.300 -1.362 0.000 2.756 207 Y HA 0.149 4.700 4.550 0.001 0.000 0.300 207 Y C 1.846 177.211 175.900 -0.891 0.000 1.113 207 Y CA -0.510 57.051 58.100 -0.898 0.000 1.291 207 Y CB -0.058 38.102 38.460 -0.500 0.000 1.175 207 Y HN 0.034 nan 8.280 nan 0.000 0.534 208 Q N 1.357 120.670 119.800 -0.812 0.000 2.014 208 Q HA -0.200 4.141 4.340 0.001 0.000 0.207 208 Q C 2.358 178.251 176.000 -0.178 0.000 0.993 208 Q CA 3.061 58.681 55.803 -0.305 0.000 0.850 208 Q CB -0.484 28.137 28.738 -0.196 0.000 0.916 208 Q HN 0.513 nan 8.270 nan 0.000 0.417 209 T N -2.305 112.144 114.554 -0.177 0.000 2.942 209 T HA -0.059 4.291 4.350 0.001 0.000 0.265 209 T C 1.340 175.971 174.700 -0.114 0.000 1.062 209 T CA 1.023 63.055 62.100 -0.112 0.000 1.139 209 T CB -0.395 68.422 68.868 -0.085 0.000 0.883 209 T HN 0.198 nan 8.240 nan 0.000 0.468 210 D N 2.261 122.573 120.400 -0.147 0.000 2.106 210 D HA -0.045 4.596 4.640 0.001 0.000 0.191 210 D C 2.411 178.610 176.300 -0.170 0.000 0.997 210 D CA 1.807 55.672 54.000 -0.226 0.000 0.834 210 D CB -0.710 39.936 40.800 -0.257 0.000 0.956 210 D HN 0.605 nan 8.370 nan 0.000 0.448 211 A N 0.328 123.051 122.820 -0.162 0.000 2.014 211 A HA 0.136 4.457 4.320 0.001 0.000 0.218 211 A C 2.183 179.733 177.584 -0.056 0.000 1.163 211 A CA 1.778 53.722 52.037 -0.154 0.000 0.652 211 A CB -0.313 18.373 19.000 -0.523 0.000 0.808 211 A HN 0.237 nan 8.150 nan 0.000 0.449 212 A N -1.150 121.629 122.820 -0.069 0.000 1.984 212 A HA 0.327 4.647 4.320 0.001 0.000 0.214 212 A C 1.921 179.492 177.584 -0.022 0.000 1.173 212 A CA 1.547 53.557 52.037 -0.044 0.000 0.673 212 A CB -0.172 18.801 19.000 -0.045 0.000 0.830 212 A HN 0.305 nan 8.150 nan 0.000 0.453 213 V N -1.558 118.344 119.914 -0.020 0.000 3.050 213 V HA 0.196 4.317 4.120 0.001 0.000 0.223 213 V C 2.768 178.882 176.094 0.034 0.000 1.162 213 V CA 0.841 63.141 62.300 0.000 0.000 1.247 213 V CB -0.970 30.847 31.823 -0.009 0.000 1.125 213 V HN 0.405 nan 8.190 nan 0.000 0.508 214 A N 0.295 123.129 122.820 0.023 0.000 1.902 214 A HA -0.090 4.231 4.320 0.001 0.000 0.217 214 A C 2.272 179.975 177.584 0.199 0.000 1.181 214 A CA 2.459 54.552 52.037 0.093 0.000 0.623 214 A CB -0.822 18.217 19.000 0.064 0.000 0.818 214 A HN 0.635 nan 8.150 nan 0.000 0.443 215 A N -0.078 122.836 122.820 0.155 0.000 1.872 215 A HA 0.080 4.400 4.320 0.001 0.000 0.214 215 A C 0.260 178.022 177.584 0.297 0.000 1.187 215 A CA 1.516 53.748 52.037 0.324 0.000 0.614 215 A CB -1.501 17.729 19.000 0.383 0.000 0.826 215 A HN 0.440 nan 8.150 nan 0.000 0.442 216 P HA -0.210 nan 4.420 nan 0.000 0.214 216 P C 1.773 179.146 177.300 0.122 0.000 1.163 216 P CA 1.522 64.689 63.100 0.112 0.000 0.883 216 P CB -0.206 31.520 31.700 0.044 0.000 0.788 217 R N -0.982 119.589 120.500 0.118 0.000 2.112 217 R HA -0.233 4.107 4.340 0.001 0.000 0.242 217 R C 2.242 178.634 176.300 0.152 0.000 1.137 217 R CA 2.043 58.211 56.100 0.112 0.000 0.944 217 R CB -1.207 29.161 30.300 0.114 0.000 0.857 217 R HN 0.106 nan 8.270 nan 0.000 0.435 218 F N 1.157 121.167 119.950 0.100 0.000 2.126 218 F HA -0.167 4.361 4.527 0.001 0.000 0.299 218 F C 1.897 177.753 175.800 0.093 0.000 1.096 218 F CA 1.506 59.566 58.000 0.101 0.000 1.255 218 F CB -0.198 38.884 39.000 0.137 0.000 0.997 218 F HN 0.032 nan 8.300 nan 0.000 0.479 219 L N -0.178 121.087 121.223 0.071 0.000 2.156 219 L HA -0.182 4.158 4.340 0.001 0.000 0.208 219 L C 2.577 179.432 176.870 -0.026 0.000 1.095 219 L CA 1.414 56.242 54.840 -0.021 0.000 0.770 219 L CB -0.775 41.370 42.059 0.144 0.000 0.914 219 L HN 0.283 nan 8.230 nan 0.000 0.439 220 Q N 0.150 119.974 119.800 0.040 0.000 2.119 220 Q HA -0.201 4.140 4.340 0.001 0.000 0.201 220 Q C 2.288 178.295 176.000 0.012 0.000 0.972 220 Q CA 1.557 57.413 55.803 0.088 0.000 0.847 220 Q CB 0.014 28.777 28.738 0.042 0.000 0.903 220 Q HN 0.513 nan 8.270 nan 0.000 0.433 221 A N 1.216 123.993 122.820 -0.072 0.000 1.902 221 A HA -0.189 4.131 4.320 0.001 0.000 0.217 221 A C 2.032 179.527 177.584 -0.148 0.000 1.181 221 A CA 1.242 53.217 52.037 -0.103 0.000 0.623 221 A CB -0.392 18.540 19.000 -0.114 0.000 0.818 221 A HN 0.284 nan 8.150 nan 0.000 0.443 222 R N -0.222 120.124 120.500 -0.256 0.000 2.075 222 R HA 0.043 4.384 4.340 0.001 0.000 0.232 222 R C 0.521 176.760 176.300 -0.102 0.000 1.126 222 R CA 0.385 56.352 56.100 -0.220 0.000 0.963 222 R CB -0.982 29.133 30.300 -0.309 0.000 0.858 222 R HN 0.507 nan 8.270 nan 0.000 0.435 223 I N 1.596 122.128 120.570 -0.064 0.000 2.845 223 I HA -0.048 4.123 4.170 0.001 0.000 0.290 223 I C 0.901 177.003 176.117 -0.025 0.000 1.202 223 I CA 0.716 61.991 61.300 -0.041 0.000 1.406 223 I CB 0.202 38.176 38.000 -0.043 0.000 1.383 223 I HN 0.237 nan 8.210 nan 0.000 0.549 224 G N 0.000 108.779 108.800 -0.036 0.000 5.446 224 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 224 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 224 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925