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 1s5p_1_A DATA FIRST_RESID 40 DATA SEQUENCE KPRVLVLTGA GISAESGIRT FRAADGLWEE HRVEDVATPE GFDRDPELVQ DATA SEQUENCE AFYNARRRQL QQPEIQPNAA HLALAKLQDA LGDRFLLVTQ NIDNLHERAG DATA SEQUENCE NTNVIHMHGE LLKVRCSQSG QVLDWTGDVT PEDKCXXXXX XXPLRPHVVW DATA SEQUENCE FGEMPLGMDE IYMALSMADI FIAIGTSGHV YPAAGFVHEA KLHGAHTVEL DATA SEQUENCE NLEPSQXXXE FAEKYYGPAS QVVPEFVEKL LKGLK 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 40 K HA 0.000 nan 4.320 nan 0.000 0.191 40 K C 0.000 176.620 176.600 0.033 0.000 0.988 40 K CA 0.000 56.300 56.287 0.021 0.000 0.838 40 K CB 0.000 32.511 32.500 0.018 0.000 1.064 41 P HA 0.233 nan 4.420 nan 0.000 0.277 41 P C -0.870 176.473 177.300 0.072 0.000 1.240 41 P CA -0.491 62.645 63.100 0.058 0.000 0.798 41 P CB 0.914 32.657 31.700 0.071 0.000 0.979 42 R N 0.664 121.204 120.500 0.067 0.000 2.265 42 R HA 0.450 4.790 4.340 -0.000 0.000 0.314 42 R C -0.547 175.801 176.300 0.079 0.000 1.053 42 R CA -0.588 55.549 56.100 0.063 0.000 0.931 42 R CB 0.871 31.193 30.300 0.036 0.000 1.024 42 R HN 0.278 nan 8.270 nan 0.000 0.457 43 V N 5.103 125.071 119.914 0.089 0.000 2.540 43 V HA 0.347 4.467 4.120 -0.000 0.000 0.302 43 V C -0.899 175.158 176.094 -0.061 0.000 1.035 43 V CA -0.920 61.434 62.300 0.090 0.000 0.873 43 V CB 1.745 33.695 31.823 0.211 0.000 0.992 43 V HN 0.472 nan 8.190 nan 0.000 0.428 44 L N 6.329 127.519 121.223 -0.055 0.000 2.325 44 L HA 0.754 5.093 4.340 -0.000 0.000 0.281 44 L C -0.685 176.069 176.870 -0.193 0.000 1.004 44 L CA -0.055 54.696 54.840 -0.149 0.000 0.823 44 L CB 1.787 43.857 42.059 0.019 0.000 1.236 44 L HN 0.440 nan 8.230 nan 0.000 0.415 45 V N 5.884 125.600 119.914 -0.330 0.000 2.459 45 V HA 0.515 4.635 4.120 -0.000 0.000 0.295 45 V C -0.625 175.316 176.094 -0.255 0.000 1.029 45 V CA -0.606 61.515 62.300 -0.297 0.000 0.874 45 V CB 1.760 33.480 31.823 -0.171 0.000 0.985 45 V HN 0.688 nan 8.190 nan 0.000 0.438 46 L N 5.718 126.783 121.223 -0.263 0.000 2.319 46 L HA 0.763 5.103 4.340 -0.000 0.000 0.281 46 L C 0.199 177.008 176.870 -0.100 0.000 1.005 46 L CA 0.268 55.051 54.840 -0.095 0.000 0.828 46 L CB 1.900 44.025 42.059 0.109 0.000 1.227 46 L HN 0.841 nan 8.230 nan 0.000 0.415 47 T N 1.541 116.064 114.554 -0.053 0.000 2.895 47 T HA 0.911 5.261 4.350 -0.000 0.000 0.283 47 T C 0.149 174.857 174.700 0.014 0.000 1.014 47 T CA -0.278 61.827 62.100 0.008 0.000 1.037 47 T CB 1.657 70.630 68.868 0.175 0.000 1.006 47 T HN 0.790 nan 8.240 nan 0.000 0.468 48 G N -0.200 108.601 108.800 0.002 0.000 2.735 48 G HA2 0.599 4.558 3.960 -0.000 0.000 0.301 48 G HA3 0.599 4.558 3.960 -0.000 0.000 0.301 48 G C 1.010 175.918 174.900 0.013 0.000 1.279 48 G CA -0.590 44.510 45.100 -0.000 0.000 1.019 48 G HN 1.010 nan 8.290 nan 0.000 0.497 49 A N -0.594 122.231 122.820 0.008 0.000 1.986 49 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 49 A C 2.558 180.145 177.584 0.004 0.000 1.171 49 A CA 2.560 54.603 52.037 0.010 0.000 0.640 49 A CB -1.044 17.943 19.000 -0.023 0.000 0.811 49 A HN 1.269 nan 8.150 nan 0.000 0.451 50 G N -0.208 108.584 108.800 -0.014 0.000 2.469 50 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.220 50 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.220 50 G C 1.512 176.393 174.900 -0.032 0.000 1.136 50 G CA 1.036 46.123 45.100 -0.021 0.000 0.759 50 G HN 0.560 nan 8.290 nan 0.000 0.562 51 I N 0.501 121.039 120.570 -0.053 0.000 2.614 51 I HA -0.083 4.087 4.170 -0.000 0.000 0.258 51 I C 1.989 178.036 176.117 -0.116 0.000 1.189 51 I CA 0.937 62.157 61.300 -0.132 0.000 1.462 51 I CB 0.177 38.065 38.000 -0.187 0.000 1.092 51 I HN 0.088 nan 8.210 nan 0.000 0.442 52 S N 0.439 116.153 115.700 0.025 0.000 2.556 52 S HA 0.236 4.705 4.470 -0.000 0.000 0.216 52 S C 1.909 176.564 174.600 0.093 0.000 0.970 52 S CA 0.492 58.781 58.200 0.148 0.000 0.912 52 S CB 0.321 63.610 63.200 0.148 0.000 0.790 52 S HN 0.555 nan 8.310 nan 0.000 0.504 53 A N 2.474 125.323 122.820 0.048 0.000 1.883 53 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 53 A C 1.867 179.476 177.584 0.043 0.000 1.186 53 A CA 1.469 53.531 52.037 0.042 0.000 0.624 53 A CB -0.511 18.502 19.000 0.023 0.000 0.822 53 A HN 0.533 nan 8.150 nan 0.000 0.444 54 E N 0.078 120.299 120.200 0.034 0.000 2.338 54 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 54 E C 1.646 178.276 176.600 0.050 0.000 1.007 54 E CA 0.876 57.297 56.400 0.034 0.000 0.849 54 E CB -0.091 29.621 29.700 0.020 0.000 0.774 54 E HN 0.546 nan 8.360 nan 0.000 0.506 55 S N -0.687 115.058 115.700 0.074 0.000 2.593 55 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 55 S C 1.363 175.994 174.600 0.050 0.000 0.966 55 S CA 0.526 58.770 58.200 0.074 0.000 0.914 55 S CB 0.721 63.984 63.200 0.106 0.000 0.776 55 S HN 0.522 nan 8.310 nan 0.000 0.523 56 G N 1.366 110.197 108.800 0.051 0.000 2.179 56 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 56 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 56 G C 0.057 174.990 174.900 0.055 0.000 0.990 56 G CA -0.473 44.653 45.100 0.044 0.000 0.646 56 G HN 0.492 nan 8.290 nan 0.000 0.517 57 I N 2.293 122.904 120.570 0.068 0.000 2.269 57 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 57 I C 1.030 177.210 176.117 0.104 0.000 1.106 57 I CA -0.742 60.612 61.300 0.090 0.000 1.248 57 I CB 0.473 38.532 38.000 0.099 0.000 1.444 57 I HN 0.041 nan 8.210 nan 0.000 0.497 58 R N 3.325 123.894 120.500 0.115 0.000 2.485 58 R HA -0.043 4.296 4.340 -0.000 0.000 0.304 58 R C 0.595 176.981 176.300 0.143 0.000 0.934 58 R CA 0.262 56.437 56.100 0.125 0.000 1.102 58 R CB 0.113 30.497 30.300 0.140 0.000 0.906 58 R HN 0.493 nan 8.270 nan 0.000 0.407 59 T N 2.733 117.336 114.554 0.082 0.000 2.822 59 T HA -0.062 4.288 4.350 -0.000 0.000 0.288 59 T C 0.441 175.137 174.700 -0.006 0.000 0.991 59 T CA 0.076 62.194 62.100 0.029 0.000 1.176 59 T CB -0.172 68.700 68.868 0.007 0.000 0.951 59 T HN 0.435 nan 8.240 nan 0.000 0.526 60 F N 3.983 123.831 119.950 -0.170 0.000 2.677 60 F HA 0.559 5.086 4.527 -0.000 0.000 0.358 60 F C 1.175 176.822 175.800 -0.255 0.000 1.266 60 F CA -0.645 57.050 58.000 -0.508 0.000 1.262 60 F CB -2.081 36.213 39.000 -1.176 0.000 1.684 60 F HN 1.179 nan 8.300 nan 0.000 0.671 61 R N 0.531 120.986 120.500 -0.075 0.000 2.829 61 R HA 0.497 4.836 4.340 -0.000 0.000 0.267 61 R C 1.130 177.401 176.300 -0.049 0.000 0.985 61 R CA 0.803 56.877 56.100 -0.044 0.000 1.128 61 R CB -0.388 29.915 30.300 0.006 0.000 1.010 61 R HN 2.223 nan 8.270 nan 0.000 0.449 62 A N -1.155 121.633 122.820 -0.054 0.000 1.996 62 A HA 0.522 4.842 4.320 -0.000 0.000 0.185 62 A C 2.081 179.640 177.584 -0.043 0.000 1.803 62 A CA 1.125 53.130 52.037 -0.053 0.000 1.335 62 A CB -0.434 18.548 19.000 -0.029 0.000 1.486 62 A HN 1.736 nan 8.150 nan 0.000 0.408 63 A N 0.291 123.075 122.820 -0.061 0.000 2.067 63 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 63 A C 1.570 179.143 177.584 -0.017 0.000 1.158 63 A CA 2.152 54.166 52.037 -0.037 0.000 0.661 63 A CB -0.409 18.538 19.000 -0.088 0.000 0.801 63 A HN 0.484 nan 8.150 nan 0.000 0.452 64 D N -2.322 118.067 120.400 -0.018 0.000 2.327 64 D HA 0.224 4.863 4.640 -0.000 0.000 0.205 64 D C 1.378 177.678 176.300 -0.000 0.000 0.989 64 D CA 1.328 55.326 54.000 -0.003 0.000 0.873 64 D CB -0.010 40.796 40.800 0.009 0.000 0.955 64 D HN 0.487 nan 8.370 nan 0.000 0.515 65 G N 0.204 108.999 108.800 -0.009 0.000 2.184 65 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 65 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 65 G C 0.077 174.991 174.900 0.024 0.000 0.975 65 G CA 0.590 45.680 45.100 -0.017 0.000 0.642 65 G HN 0.376 nan 8.290 nan 0.000 0.536 66 L N -0.751 120.509 121.223 0.062 0.000 2.325 66 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 66 L C -0.449 176.568 176.870 0.244 0.000 1.004 66 L CA -1.160 53.752 54.840 0.120 0.000 0.823 66 L CB 1.380 43.486 42.059 0.077 0.000 1.236 66 L HN 0.162 nan 8.230 nan 0.000 0.415 67 W N 5.305 126.652 121.300 0.078 0.000 2.338 67 W HA 0.371 5.031 4.660 -0.000 0.000 0.315 67 W C -0.027 176.662 176.519 0.284 0.000 1.005 67 W CA -0.873 56.568 57.345 0.160 0.000 1.380 67 W CB 0.467 30.029 29.460 0.169 0.000 1.235 67 W HN 0.561 nan 8.180 nan 0.000 0.409 68 E N 4.249 124.699 120.200 0.417 0.000 2.287 68 E HA -0.282 4.068 4.350 -0.000 0.000 0.229 68 E C 0.382 177.109 176.600 0.211 0.000 1.194 68 E CA 1.502 58.045 56.400 0.238 0.000 0.704 68 E CB -1.422 28.339 29.700 0.102 0.000 1.216 68 E HN 0.745 nan 8.360 nan 0.000 0.381 69 E N -1.531 118.743 120.200 0.123 0.000 3.253 69 E HA -0.236 4.114 4.350 -0.000 0.000 0.284 69 E C -0.008 176.516 176.600 -0.126 0.000 0.958 69 E CA 1.619 58.013 56.400 -0.011 0.000 0.917 69 E CB -0.944 28.708 29.700 -0.079 0.000 1.466 69 E HN 0.616 nan 8.360 nan 0.000 0.455 70 H N -0.051 119.042 119.070 0.039 0.000 2.569 70 H HA 0.380 4.936 4.556 -0.000 0.000 0.357 70 H C 0.506 175.797 175.328 -0.062 0.000 1.153 70 H CA -0.836 55.172 56.048 -0.067 0.000 1.193 70 H CB 1.013 30.624 29.762 -0.251 0.000 1.602 70 H HN -0.074 nan 8.280 nan 0.000 0.523 71 R N 1.823 122.349 120.500 0.042 0.000 2.442 71 R HA 0.046 4.386 4.340 -0.000 0.000 0.291 71 R C 1.015 177.295 176.300 -0.034 0.000 1.069 71 R CA -0.220 55.878 56.100 -0.004 0.000 1.022 71 R CB 0.949 31.231 30.300 -0.030 0.000 0.976 71 R HN 0.361 nan 8.270 nan 0.000 0.443 72 V N 2.926 122.831 119.914 -0.015 0.000 2.392 72 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 72 V C 2.248 178.290 176.094 -0.086 0.000 1.059 72 V CA 2.051 64.342 62.300 -0.015 0.000 1.051 72 V CB -0.484 31.272 31.823 -0.111 0.000 0.658 72 V HN 0.752 nan 8.190 nan 0.000 0.455 73 E N -0.347 119.786 120.200 -0.112 0.000 2.268 73 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 73 E C 1.347 177.880 176.600 -0.111 0.000 0.995 73 E CA 1.230 57.568 56.400 -0.103 0.000 0.836 73 E CB -0.391 29.257 29.700 -0.086 0.000 0.763 73 E HN 0.599 nan 8.360 nan 0.000 0.491 74 D N 0.797 121.121 120.400 -0.127 0.000 2.301 74 D HA -0.021 4.619 4.640 -0.000 0.000 0.206 74 D C 1.792 177.932 176.300 -0.267 0.000 0.979 74 D CA 1.213 55.121 54.000 -0.153 0.000 0.874 74 D CB 0.873 41.615 40.800 -0.097 0.000 0.968 74 D HN 0.253 nan 8.370 nan 0.000 0.510 75 V N -2.936 116.761 119.914 -0.363 0.000 3.432 75 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 75 V C 0.818 176.690 176.094 -0.370 0.000 1.464 75 V CA 0.133 62.099 62.300 -0.556 0.000 1.046 75 V CB 0.603 31.628 31.823 -1.329 0.000 0.887 75 V HN 0.026 nan 8.190 nan 0.000 0.441 76 A N 1.098 123.774 122.820 -0.240 0.000 2.663 76 A HA 0.693 5.013 4.320 -0.000 0.000 0.273 76 A C 0.450 178.017 177.584 -0.028 0.000 0.932 76 A CA 0.528 52.520 52.037 -0.074 0.000 1.055 76 A CB -0.168 19.160 19.000 0.546 0.000 1.206 76 A HN 0.740 nan 8.150 nan 0.000 0.485 77 T N -3.428 110.938 114.554 -0.312 0.000 2.916 77 T HA 0.575 4.925 4.350 -0.000 0.000 0.305 77 T C -2.477 172.155 174.700 -0.112 0.000 1.119 77 T CA -1.460 60.630 62.100 -0.018 0.000 1.008 77 T CB 2.280 71.153 68.868 0.009 0.000 1.129 77 T HN -0.112 nan 8.240 nan 0.000 0.480 78 P HA -0.071 nan 4.420 nan 0.000 0.219 78 P C 0.861 178.238 177.300 0.129 0.000 1.146 78 P CA 1.116 64.360 63.100 0.240 0.000 0.808 78 P CB 0.315 32.184 31.700 0.281 0.000 0.779 79 E N 0.409 120.642 120.200 0.056 0.000 2.028 79 E HA -0.069 4.280 4.350 -0.000 0.000 0.191 79 E C 2.460 179.047 176.600 -0.023 0.000 0.988 79 E CA 1.633 58.047 56.400 0.024 0.000 0.799 79 E CB -1.594 28.112 29.700 0.009 0.000 0.755 79 E HN 0.239 nan 8.360 nan 0.000 0.447 80 G N 0.121 108.874 108.800 -0.079 0.000 2.469 80 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 80 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 80 G C 1.477 176.313 174.900 -0.107 0.000 1.136 80 G CA 0.844 45.871 45.100 -0.121 0.000 0.759 80 G HN 0.238 nan 8.290 nan 0.000 0.562 81 F N 2.136 121.909 119.950 -0.294 0.000 2.039 81 F HA -0.036 4.490 4.527 -0.000 0.000 0.294 81 F C 2.358 178.110 175.800 -0.081 0.000 1.130 81 F CA 1.847 59.710 58.000 -0.227 0.000 1.189 81 F CB -0.355 38.479 39.000 -0.277 0.000 0.983 81 F HN 0.104 nan 8.300 nan 0.000 0.471 82 D N 0.042 120.405 120.400 -0.062 0.000 2.190 82 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 82 D C 2.383 178.589 176.300 -0.157 0.000 0.992 82 D CA 1.183 55.103 54.000 -0.135 0.000 0.854 82 D CB -0.487 40.327 40.800 0.023 0.000 0.936 82 D HN 0.342 nan 8.370 nan 0.000 0.462 83 R N 0.294 120.725 120.500 -0.114 0.000 2.073 83 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 83 R C 0.082 176.308 176.300 -0.123 0.000 1.134 83 R CA 1.255 57.297 56.100 -0.096 0.000 0.952 83 R CB 0.312 30.569 30.300 -0.072 0.000 0.850 83 R HN -0.062 nan 8.270 nan 0.000 0.433 84 D N -1.129 119.175 120.400 -0.160 0.000 2.586 84 D HA 0.134 4.774 4.640 -0.000 0.000 0.254 84 D C -2.014 174.160 176.300 -0.211 0.000 1.248 84 D CA -1.758 52.152 54.000 -0.151 0.000 0.843 84 D CB 1.473 42.218 40.800 -0.092 0.000 1.332 84 D HN 0.006 nan 8.370 nan 0.000 0.523 85 P HA -0.182 nan 4.420 nan 0.000 0.215 85 P C 1.323 178.532 177.300 -0.152 0.000 1.153 85 P CA 0.931 63.711 63.100 -0.534 0.000 0.853 85 P CB 0.647 31.884 31.700 -0.771 0.000 0.788 86 E N 0.001 120.139 120.200 -0.103 0.000 2.058 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 86 E C 2.230 178.840 176.600 0.017 0.000 0.997 86 E CA 0.859 57.248 56.400 -0.019 0.000 0.801 86 E CB -0.603 29.084 29.700 -0.022 0.000 0.746 86 E HN 0.145 nan 8.360 nan 0.000 0.450 87 L N 0.316 121.535 121.223 -0.007 0.000 2.017 87 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 87 L C 2.401 179.284 176.870 0.022 0.000 1.073 87 L CA 1.146 55.989 54.840 0.006 0.000 0.745 87 L CB -0.176 41.873 42.059 -0.015 0.000 0.894 87 L HN 0.096 nan 8.230 nan 0.000 0.432 88 V N -0.203 119.733 119.914 0.037 0.000 2.332 88 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 88 V C 2.500 178.800 176.094 0.345 0.000 1.055 88 V CA 2.037 64.425 62.300 0.146 0.000 1.038 88 V CB -0.648 31.325 31.823 0.249 0.000 0.651 88 V HN 0.519 nan 8.190 nan 0.000 0.450 89 Q N 0.276 120.264 119.800 0.314 0.000 2.096 89 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 89 Q C 2.202 178.328 176.000 0.210 0.000 0.982 89 Q CA 2.203 58.185 55.803 0.299 0.000 0.850 89 Q CB -0.654 28.211 28.738 0.211 0.000 0.901 89 Q HN 0.630 nan 8.270 nan 0.000 0.422 90 A N -0.558 122.343 122.820 0.135 0.000 1.902 90 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 90 A C 1.983 179.586 177.584 0.031 0.000 1.181 90 A CA 1.413 53.496 52.037 0.076 0.000 0.623 90 A CB -1.003 18.030 19.000 0.055 0.000 0.818 90 A HN 0.564 nan 8.150 nan 0.000 0.443 91 F N -0.663 119.193 119.950 -0.156 0.000 2.095 91 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 91 F C 2.088 177.648 175.800 -0.400 0.000 1.104 91 F CA 1.972 59.743 58.000 -0.382 0.000 1.232 91 F CB -0.387 38.216 39.000 -0.661 0.000 0.987 91 F HN 0.309 nan 8.300 nan 0.000 0.475 92 Y N 0.217 120.527 120.300 0.017 0.000 2.373 92 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 92 Y C 2.320 178.181 175.900 -0.065 0.000 1.129 92 Y CA 1.092 59.168 58.100 -0.040 0.000 1.226 92 Y CB -0.716 37.831 38.460 0.145 0.000 1.000 92 Y HN 0.073 nan 8.280 nan 0.000 0.549 93 N N 0.187 118.943 118.700 0.094 0.000 2.104 93 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 93 N C 1.983 177.488 175.510 -0.009 0.000 1.024 93 N CA 1.389 54.485 53.050 0.077 0.000 0.853 93 N CB -0.533 38.005 38.487 0.084 0.000 1.008 93 N HN 0.383 nan 8.380 nan 0.000 0.424 94 A N 1.340 124.087 122.820 -0.121 0.000 1.930 94 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 94 A C 2.197 179.654 177.584 -0.212 0.000 1.175 94 A CA 0.889 52.821 52.037 -0.175 0.000 0.627 94 A CB -0.117 18.731 19.000 -0.254 0.000 0.815 94 A HN 0.098 nan 8.150 nan 0.000 0.443 95 R N -0.467 119.844 120.500 -0.316 0.000 2.075 95 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 95 R C 2.283 178.565 176.300 -0.030 0.000 1.126 95 R CA 1.470 57.433 56.100 -0.228 0.000 0.963 95 R CB -0.689 29.441 30.300 -0.283 0.000 0.858 95 R HN 0.629 nan 8.270 nan 0.000 0.435 96 R N 0.850 121.368 120.500 0.029 0.000 2.092 96 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 96 R C 2.391 178.722 176.300 0.052 0.000 1.119 96 R CA 1.312 57.462 56.100 0.083 0.000 0.970 96 R CB -0.085 30.298 30.300 0.138 0.000 0.864 96 R HN 0.083 nan 8.270 nan 0.000 0.440 97 R N 0.543 121.059 120.500 0.027 0.000 2.070 97 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 97 R C 2.175 178.477 176.300 0.004 0.000 1.138 97 R CA 2.106 58.215 56.100 0.016 0.000 0.936 97 R CB -0.195 30.105 30.300 0.001 0.000 0.839 97 R HN 0.336 nan 8.270 nan 0.000 0.429 98 Q N 0.217 120.009 119.800 -0.014 0.000 2.181 98 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 98 Q C 2.096 178.101 176.000 0.009 0.000 0.980 98 Q CA 1.320 57.117 55.803 -0.010 0.000 0.862 98 Q CB -0.146 28.575 28.738 -0.027 0.000 0.905 98 Q HN 0.279 nan 8.270 nan 0.000 0.429 99 L N 0.748 121.984 121.223 0.021 0.000 2.191 99 L HA -0.181 4.158 4.340 -0.000 0.000 0.212 99 L C 1.075 177.957 176.870 0.020 0.000 1.103 99 L CA 1.787 56.646 54.840 0.032 0.000 0.769 99 L CB -0.002 42.089 42.059 0.052 0.000 0.908 99 L HN 0.142 nan 8.230 nan 0.000 0.438 100 Q N -0.401 119.410 119.800 0.018 0.000 2.201 100 Q HA 0.177 4.517 4.340 -0.000 0.000 0.217 100 Q C -0.255 175.748 176.000 0.005 0.000 0.860 100 Q CA -0.146 55.664 55.803 0.011 0.000 0.984 100 Q CB 0.336 29.082 28.738 0.014 0.000 1.095 100 Q HN 0.572 nan 8.270 nan 0.000 0.477 101 Q N 0.465 120.268 119.800 0.005 0.000 2.227 101 Q HA 0.134 4.473 4.340 -0.000 0.000 0.245 101 Q C -1.796 174.205 176.000 0.002 0.000 0.926 101 Q CA -2.003 53.802 55.803 0.003 0.000 0.895 101 Q CB 0.875 29.615 28.738 0.003 0.000 1.230 101 Q HN -0.065 nan 8.270 nan 0.000 0.450 102 P HA -0.266 nan 4.420 nan 0.000 0.216 102 P C 0.727 178.028 177.300 0.002 0.000 1.157 102 P CA 1.467 64.567 63.100 0.001 0.000 0.880 102 P CB 0.156 31.857 31.700 0.001 0.000 0.791 103 E N -0.938 119.264 120.200 0.004 0.000 2.516 103 E HA -0.072 4.277 4.350 -0.000 0.000 0.199 103 E C 0.332 176.937 176.600 0.009 0.000 1.069 103 E CA 0.691 57.096 56.400 0.007 0.000 0.876 103 E CB -0.462 29.244 29.700 0.009 0.000 0.843 103 E HN 0.242 nan 8.360 nan 0.000 0.530 104 I N 3.002 123.576 120.570 0.005 0.000 2.328 104 I HA 0.218 4.387 4.170 -0.000 0.000 0.287 104 I C 0.174 176.286 176.117 -0.009 0.000 1.012 104 I CA -0.525 60.778 61.300 0.004 0.000 1.195 104 I CB 0.682 38.685 38.000 0.005 0.000 1.350 104 I HN 0.078 nan 8.210 nan 0.000 0.464 105 Q N 7.615 127.409 119.800 -0.011 0.000 2.462 105 Q HA 0.621 4.960 4.340 -0.000 0.000 0.285 105 Q C -3.043 172.935 176.000 -0.037 0.000 1.035 105 Q CA -1.944 53.843 55.803 -0.027 0.000 0.799 105 Q CB 2.564 31.297 28.738 -0.009 0.000 1.452 105 Q HN 0.239 nan 8.270 nan 0.000 0.404 106 P HA -0.059 nan 4.420 nan 0.000 0.266 106 P C -1.133 176.240 177.300 0.121 0.000 1.195 106 P CA 0.233 63.278 63.100 -0.093 0.000 0.768 106 P CB 0.484 32.102 31.700 -0.138 0.000 0.838 107 N N 0.944 119.851 118.700 0.345 0.000 2.643 107 N HA 0.392 5.132 4.740 -0.000 0.000 0.305 107 N C 1.270 176.854 175.510 0.123 0.000 1.283 107 N CA -0.554 52.600 53.050 0.174 0.000 0.946 107 N CB -0.424 38.135 38.487 0.119 0.000 1.149 107 N HN 0.245 nan 8.380 nan 0.000 0.600 108 A N -0.721 122.130 122.820 0.052 0.000 1.986 108 A HA -0.075 4.244 4.320 -0.000 0.000 0.220 108 A C 2.126 179.715 177.584 0.009 0.000 1.171 108 A CA 2.189 54.242 52.037 0.027 0.000 0.640 108 A CB -1.668 17.337 19.000 0.008 0.000 0.811 108 A HN 0.820 nan 8.150 nan 0.000 0.451 109 A N -1.097 121.697 122.820 -0.043 0.000 1.898 109 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 109 A C 2.037 179.591 177.584 -0.050 0.000 1.181 109 A CA 1.426 53.409 52.037 -0.090 0.000 0.620 109 A CB -0.877 18.009 19.000 -0.191 0.000 0.819 109 A HN 0.666 nan 8.150 nan 0.000 0.442 110 H N 0.136 119.234 119.070 0.047 0.000 2.321 110 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 110 H C 2.137 177.517 175.328 0.086 0.000 1.087 110 H CA 1.746 57.848 56.048 0.090 0.000 1.319 110 H CB -0.515 29.258 29.762 0.019 0.000 1.379 110 H HN 0.409 nan 8.280 nan 0.000 0.501 111 L N 0.303 121.631 121.223 0.175 0.000 2.042 111 L HA -0.159 4.180 4.340 -0.000 0.000 0.210 111 L C 2.951 179.850 176.870 0.048 0.000 1.076 111 L CA 1.022 55.918 54.840 0.092 0.000 0.749 111 L CB -0.645 41.450 42.059 0.060 0.000 0.893 111 L HN 0.212 nan 8.230 nan 0.000 0.432 112 A N 0.094 122.935 122.820 0.035 0.000 1.972 112 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 112 A C 2.256 179.836 177.584 -0.007 0.000 1.169 112 A CA 1.382 53.422 52.037 0.005 0.000 0.635 112 A CB -0.626 18.377 19.000 0.005 0.000 0.810 112 A HN 0.393 nan 8.150 nan 0.000 0.446 113 L N -1.182 120.062 121.223 0.034 0.000 2.217 113 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 113 L C 2.999 179.814 176.870 -0.090 0.000 1.107 113 L CA 0.812 55.664 54.840 0.022 0.000 0.783 113 L CB -0.460 41.680 42.059 0.135 0.000 0.919 113 L HN 0.444 nan 8.230 nan 0.000 0.442 114 A N 0.166 122.970 122.820 -0.027 0.000 1.929 114 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 114 A C 2.309 179.812 177.584 -0.135 0.000 1.176 114 A CA 1.220 53.219 52.037 -0.063 0.000 0.628 114 A CB -0.207 18.798 19.000 0.008 0.000 0.816 114 A HN 0.267 nan 8.150 nan 0.000 0.444 115 K N -0.817 119.521 120.400 -0.103 0.000 2.097 115 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 115 K C 1.856 178.348 176.600 -0.180 0.000 1.049 115 K CA 1.220 57.441 56.287 -0.111 0.000 0.933 115 K CB -0.310 32.147 32.500 -0.071 0.000 0.717 115 K HN 0.380 nan 8.250 nan 0.000 0.442 116 L N 1.790 122.866 121.223 -0.245 0.000 2.056 116 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 116 L C 2.447 178.955 176.870 -0.602 0.000 1.078 116 L CA 1.725 56.361 54.840 -0.339 0.000 0.749 116 L CB -0.552 41.336 42.059 -0.286 0.000 0.901 116 L HN 0.181 nan 8.230 nan 0.000 0.433 117 Q N -0.928 118.331 119.800 -0.902 0.000 2.084 117 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 117 Q C 1.776 177.575 176.000 -0.334 0.000 0.978 117 Q CA 1.907 57.181 55.803 -0.882 0.000 0.844 117 Q CB -0.074 28.285 28.738 -0.632 0.000 0.898 117 Q HN 0.520 nan 8.270 nan 0.000 0.426 118 D N 0.246 120.506 120.400 -0.233 0.000 2.133 118 D HA -0.206 4.433 4.640 -0.000 0.000 0.195 118 D C 1.680 177.916 176.300 -0.105 0.000 0.997 118 D CA 1.603 55.528 54.000 -0.125 0.000 0.840 118 D CB -0.252 40.490 40.800 -0.096 0.000 0.947 118 D HN 0.443 nan 8.370 nan 0.000 0.452 119 A N 0.218 122.961 122.820 -0.128 0.000 1.872 119 A HA -0.043 4.276 4.320 -0.000 0.000 0.214 119 A C 2.331 179.879 177.584 -0.061 0.000 1.187 119 A CA 0.814 52.799 52.037 -0.087 0.000 0.614 119 A CB -0.555 18.392 19.000 -0.089 0.000 0.826 119 A HN 0.219 nan 8.150 nan 0.000 0.442 120 L N -1.328 119.850 121.223 -0.073 0.000 2.529 120 L HA 0.211 4.551 4.340 -0.000 0.000 0.223 120 L C 1.916 178.807 176.870 0.036 0.000 1.113 120 L CA 0.276 55.119 54.840 0.004 0.000 0.861 120 L CB -0.655 41.447 42.059 0.070 0.000 1.012 120 L HN 0.624 nan 8.230 nan 0.000 0.461 121 G N 2.115 110.919 108.800 0.006 0.000 2.685 121 G HA2 -0.486 3.474 3.960 -0.000 0.000 0.329 121 G HA3 -0.486 3.474 3.960 -0.000 0.000 0.329 121 G C 0.632 175.586 174.900 0.091 0.000 1.271 121 G CA 0.789 45.910 45.100 0.035 0.000 1.003 121 G HN 0.540 nan 8.290 nan 0.000 0.549 122 D N 0.694 121.134 120.400 0.066 0.000 2.378 122 D HA -0.014 4.625 4.640 -0.000 0.000 0.222 122 D C 1.948 178.291 176.300 0.071 0.000 0.980 122 D CA 1.017 55.056 54.000 0.064 0.000 0.907 122 D CB -0.165 40.657 40.800 0.037 0.000 0.899 122 D HN 0.410 nan 8.370 nan 0.000 0.527 123 R N -0.468 120.088 120.500 0.094 0.000 2.334 123 R HA 0.229 4.569 4.340 -0.000 0.000 0.220 123 R C -0.269 176.118 176.300 0.144 0.000 0.917 123 R CA -0.345 55.809 56.100 0.089 0.000 1.073 123 R CB -0.710 29.637 30.300 0.078 0.000 1.056 123 R HN 0.277 nan 8.270 nan 0.000 0.506 124 F N 0.658 120.603 119.950 -0.008 0.000 2.508 124 F HA 0.567 5.093 4.527 -0.000 0.000 0.325 124 F C -1.188 174.597 175.800 -0.026 0.000 1.090 124 F CA -1.606 56.387 58.000 -0.013 0.000 0.945 124 F CB 1.415 40.406 39.000 -0.015 0.000 1.156 124 F HN -0.170 nan 8.300 nan 0.000 0.463 125 L N 7.035 127.713 121.223 -0.909 0.000 2.470 125 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 125 L C -2.241 174.051 176.870 -0.963 0.000 0.964 125 L CA -0.509 53.922 54.840 -0.681 0.000 0.839 125 L CB 1.896 43.753 42.059 -0.336 0.000 1.276 125 L HN 0.708 nan 8.230 nan 0.000 0.403 126 L N 6.140 126.962 121.223 -0.669 0.000 2.305 126 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 126 L C -1.343 175.337 176.870 -0.315 0.000 1.013 126 L CA -0.600 53.951 54.840 -0.481 0.000 0.819 126 L CB 1.769 43.679 42.059 -0.248 0.000 1.227 126 L HN 0.478 nan 8.230 nan 0.000 0.417 127 V N 3.747 123.502 119.914 -0.266 0.000 2.495 127 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 127 V C 0.070 176.060 176.094 -0.174 0.000 1.031 127 V CA -0.423 61.762 62.300 -0.191 0.000 0.871 127 V CB 1.911 33.669 31.823 -0.107 0.000 0.988 127 V HN 0.824 nan 8.190 nan 0.000 0.432 128 T N 2.862 117.294 114.554 -0.203 0.000 2.893 128 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 128 T C 0.322 174.930 174.700 -0.154 0.000 1.028 128 T CA -0.403 61.617 62.100 -0.132 0.000 0.995 128 T CB 2.011 70.843 68.868 -0.061 0.000 1.051 128 T HN 0.739 nan 8.240 nan 0.000 0.470 129 Q N 1.746 121.469 119.800 -0.128 0.000 2.392 129 Q HA 0.176 4.516 4.340 -0.000 0.000 0.203 129 Q C 0.030 176.065 176.000 0.059 0.000 0.917 129 Q CA -0.062 55.602 55.803 -0.231 0.000 0.939 129 Q CB 0.248 28.894 28.738 -0.152 0.000 1.063 129 Q HN 0.468 nan 8.270 nan 0.000 0.516 130 N N 1.340 120.101 118.700 0.102 0.000 2.530 130 N HA 0.091 4.831 4.740 -0.000 0.000 0.277 130 N C 0.744 176.431 175.510 0.295 0.000 1.168 130 N CA 0.043 53.203 53.050 0.182 0.000 0.979 130 N CB 0.914 39.500 38.487 0.164 0.000 1.141 130 N HN 0.216 nan 8.380 nan 0.000 0.459 131 I N -2.536 118.184 120.570 0.251 0.000 3.956 131 I HA 0.175 4.345 4.170 -0.000 0.000 0.333 131 I C -0.062 176.154 176.117 0.165 0.000 1.302 131 I CA -0.427 61.006 61.300 0.221 0.000 1.122 131 I CB -0.232 37.907 38.000 0.231 0.000 1.013 131 I HN 0.253 nan 8.210 nan 0.000 0.405 132 D N 1.446 121.956 120.400 0.183 0.000 2.411 132 D HA 0.038 4.678 4.640 -0.000 0.000 0.251 132 D C 0.520 176.892 176.300 0.121 0.000 1.201 132 D CA -0.551 53.521 54.000 0.120 0.000 0.996 132 D CB 0.313 41.163 40.800 0.083 0.000 1.101 132 D HN 0.266 nan 8.370 nan 0.000 0.504 133 N N 0.119 118.852 118.700 0.054 0.000 2.401 133 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 133 N C 0.705 176.214 175.510 -0.003 0.000 1.238 133 N CA -0.282 52.806 53.050 0.064 0.000 0.889 133 N CB -0.270 38.236 38.487 0.032 0.000 1.196 133 N HN 0.476 nan 8.380 nan 0.000 0.511 134 L N -0.207 120.942 121.223 -0.123 0.000 2.141 134 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 134 L C 2.112 178.802 176.870 -0.301 0.000 1.094 134 L CA 0.874 55.492 54.840 -0.370 0.000 0.763 134 L CB -0.480 41.093 42.059 -0.812 0.000 0.908 134 L HN 0.271 nan 8.230 nan 0.000 0.437 135 H N 0.234 119.289 119.070 -0.025 0.000 2.357 135 H HA -0.125 4.430 4.556 -0.000 0.000 0.301 135 H C 2.173 177.538 175.328 0.062 0.000 1.082 135 H CA 1.384 57.481 56.048 0.082 0.000 1.342 135 H CB 0.080 29.913 29.762 0.119 0.000 1.389 135 H HN 0.318 nan 8.280 nan 0.000 0.511 136 E N 0.505 120.822 120.200 0.195 0.000 2.106 136 E HA -0.075 4.274 4.350 -0.000 0.000 0.192 136 E C 2.404 179.046 176.600 0.069 0.000 0.984 136 E CA 0.634 57.113 56.400 0.131 0.000 0.806 136 E CB -0.018 29.758 29.700 0.127 0.000 0.750 136 E HN 0.307 nan 8.360 nan 0.000 0.458 137 R N -0.042 120.475 120.500 0.028 0.000 2.115 137 R HA 0.052 4.392 4.340 -0.000 0.000 0.230 137 R C 2.125 178.430 176.300 0.008 0.000 1.111 137 R CA 0.985 57.086 56.100 0.001 0.000 0.976 137 R CB -0.167 30.112 30.300 -0.035 0.000 0.870 137 R HN 0.128 nan 8.270 nan 0.000 0.445 138 A N -0.228 122.605 122.820 0.021 0.000 2.066 138 A HA 0.086 4.405 4.320 -0.000 0.000 0.218 138 A C 1.564 179.180 177.584 0.054 0.000 1.157 138 A CA 1.440 53.508 52.037 0.051 0.000 0.670 138 A CB -0.025 19.046 19.000 0.118 0.000 0.804 138 A HN 0.480 nan 8.150 nan 0.000 0.453 139 G N -1.842 106.992 108.800 0.057 0.000 2.318 139 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.172 139 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.172 139 G C -0.065 174.863 174.900 0.047 0.000 1.002 139 G CA -0.087 45.037 45.100 0.040 0.000 0.697 139 G HN 0.368 nan 8.290 nan 0.000 0.483 140 N N 1.626 120.374 118.700 0.081 0.000 2.508 140 N HA 0.502 5.241 4.740 -0.000 0.000 0.264 140 N C 0.286 175.851 175.510 0.092 0.000 1.216 140 N CA 1.329 54.433 53.050 0.089 0.000 0.943 140 N CB 1.306 39.869 38.487 0.125 0.000 1.113 140 N HN 0.601 nan 8.380 nan 0.000 0.447 141 T N -1.593 113.014 114.554 0.089 0.000 2.906 141 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 141 T C 0.211 174.960 174.700 0.082 0.000 1.075 141 T CA -0.811 61.336 62.100 0.079 0.000 1.005 141 T CB 1.691 70.594 68.868 0.058 0.000 1.136 141 T HN 0.561 nan 8.240 nan 0.000 0.498 142 N N -0.008 118.733 118.700 0.069 0.000 2.754 142 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 142 N C -0.583 174.943 175.510 0.027 0.000 1.093 142 N CA 0.717 53.797 53.050 0.050 0.000 0.699 142 N CB -1.740 36.773 38.487 0.043 0.000 1.016 142 N HN 0.720 nan 8.380 nan 0.000 0.552 143 V N 1.640 121.577 119.914 0.039 0.000 2.508 143 V HA 0.202 4.321 4.120 -0.000 0.000 0.281 143 V C 1.336 177.395 176.094 -0.058 0.000 1.041 143 V CA -0.118 62.154 62.300 -0.047 0.000 1.016 143 V CB 0.861 32.656 31.823 -0.047 0.000 0.984 143 V HN 0.205 nan 8.190 nan 0.000 0.478 144 I N 5.295 125.784 120.570 -0.135 0.000 2.301 144 I HA 0.218 4.387 4.170 -0.000 0.000 0.292 144 I C 0.308 176.330 176.117 -0.158 0.000 1.046 144 I CA -0.243 61.002 61.300 -0.091 0.000 1.282 144 I CB 0.164 38.104 38.000 -0.100 0.000 1.409 144 I HN 0.595 nan 8.210 nan 0.000 0.484 145 H N 8.536 127.600 119.070 -0.011 0.000 2.914 145 H HA 0.134 4.690 4.556 -0.000 0.000 0.264 145 H C 1.101 176.398 175.328 -0.053 0.000 1.433 145 H CA -0.163 55.877 56.048 -0.014 0.000 1.342 145 H CB 0.885 30.660 29.762 0.022 0.000 1.582 145 H HN 0.727 nan 8.280 nan 0.000 0.525 146 M N 1.097 120.661 119.600 -0.059 0.000 2.358 146 M HA -0.080 4.400 4.480 -0.000 0.000 0.264 146 M C 0.068 176.357 176.300 -0.019 0.000 1.064 146 M CA 1.721 56.968 55.300 -0.088 0.000 1.093 146 M CB -0.174 32.322 32.600 -0.172 0.000 1.401 146 M HN 0.394 nan 8.290 nan 0.000 0.440 147 H N 0.730 119.783 119.070 -0.030 0.000 2.528 147 H HA 0.511 5.067 4.556 -0.000 0.000 0.282 147 H C 0.829 176.078 175.328 -0.131 0.000 1.097 147 H CA -0.378 55.613 56.048 -0.094 0.000 1.121 147 H CB 0.359 30.072 29.762 -0.082 0.000 1.590 147 H HN 0.669 nan 8.280 nan 0.000 0.553 148 G N 1.395 110.182 108.800 -0.021 0.000 2.698 148 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.225 148 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.225 148 G C -0.918 173.946 174.900 -0.061 0.000 1.345 148 G CA -0.871 44.120 45.100 -0.183 0.000 0.871 148 G HN 0.349 nan 8.290 nan 0.000 0.540 149 E N -0.773 119.369 120.200 -0.097 0.000 2.275 149 E HA 0.459 4.809 4.350 -0.000 0.000 0.270 149 E C 1.061 177.654 176.600 -0.011 0.000 0.882 149 E CA -0.926 55.404 56.400 -0.117 0.000 0.758 149 E CB 2.371 31.937 29.700 -0.223 0.000 1.195 149 E HN 0.406 nan 8.360 nan 0.000 0.419 150 L N 2.320 123.568 121.223 0.042 0.000 2.191 150 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 150 L C 1.149 178.077 176.870 0.097 0.000 1.103 150 L CA 1.171 56.076 54.840 0.109 0.000 0.769 150 L CB 0.156 42.315 42.059 0.167 0.000 0.908 150 L HN 0.579 nan 8.230 nan 0.000 0.438 151 L N -0.069 121.195 121.223 0.067 0.000 2.737 151 L HA 0.130 4.470 4.340 -0.000 0.000 0.236 151 L C -0.015 176.920 176.870 0.109 0.000 1.219 151 L CA 0.184 55.082 54.840 0.097 0.000 1.021 151 L CB -0.241 41.854 42.059 0.060 0.000 1.291 151 L HN 0.103 nan 8.230 nan 0.000 0.470 152 K N -0.077 120.377 120.400 0.090 0.000 2.512 152 K HA 0.745 5.065 4.320 -0.000 0.000 0.263 152 K C -1.099 175.510 176.600 0.015 0.000 0.966 152 K CA -0.695 55.633 56.287 0.069 0.000 0.851 152 K CB 3.393 35.911 32.500 0.030 0.000 1.395 152 K HN -0.114 nan 8.250 nan 0.000 0.440 153 V N -1.899 117.980 119.914 -0.059 0.000 3.182 153 V HA 0.751 4.871 4.120 -0.000 0.000 0.308 153 V C -1.621 174.357 176.094 -0.192 0.000 1.240 153 V CA -1.136 61.063 62.300 -0.169 0.000 1.063 153 V CB 2.144 33.748 31.823 -0.365 0.000 1.076 153 V HN 0.947 nan 8.190 nan 0.000 0.446 154 R N 0.108 120.494 120.500 -0.190 0.000 2.707 154 R HA 0.787 5.127 4.340 -0.000 0.000 0.272 154 R C -0.818 175.406 176.300 -0.126 0.000 1.011 154 R CA -0.340 55.666 56.100 -0.157 0.000 0.893 154 R CB 1.328 31.555 30.300 -0.121 0.000 1.233 154 R HN 1.168 nan 8.270 nan 0.000 0.464 155 C N 0.118 119.369 119.300 -0.083 0.000 2.435 155 C HA 0.366 4.826 4.460 -0.000 0.000 0.375 155 C C 1.457 176.430 174.990 -0.027 0.000 1.281 155 C CA -0.702 58.287 59.018 -0.048 0.000 1.963 155 C CB 0.898 28.623 27.740 -0.025 0.000 2.490 155 C HN 0.909 nan 8.230 nan 0.000 0.557 156 S N 1.470 117.172 115.700 0.003 0.000 2.571 156 S HA -0.129 4.340 4.470 -0.000 0.000 0.245 156 S C 1.727 176.346 174.600 0.032 0.000 0.976 156 S CA 1.339 59.561 58.200 0.036 0.000 0.954 156 S CB -0.317 62.947 63.200 0.106 0.000 0.756 156 S HN 0.882 nan 8.310 nan 0.000 0.535 157 Q N -0.703 119.107 119.800 0.017 0.000 2.580 157 Q HA 0.238 4.578 4.340 -0.000 0.000 0.239 157 Q C 2.243 178.248 176.000 0.007 0.000 0.873 157 Q CA 0.648 56.461 55.803 0.017 0.000 0.951 157 Q CB -0.655 28.094 28.738 0.019 0.000 1.172 157 Q HN 0.476 nan 8.270 nan 0.000 0.616 158 S N -0.871 114.829 115.700 -0.001 0.000 2.439 158 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 158 S C 1.447 176.039 174.600 -0.014 0.000 1.029 158 S CA 1.504 59.700 58.200 -0.006 0.000 0.946 158 S CB 0.018 63.214 63.200 -0.007 0.000 0.797 158 S HN 0.571 nan 8.310 nan 0.000 0.504 159 G N 0.677 109.462 108.800 -0.025 0.000 2.253 159 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.251 159 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.251 159 G C 0.012 174.877 174.900 -0.057 0.000 0.998 159 G CA 0.330 45.410 45.100 -0.034 0.000 0.621 159 G HN 0.608 nan 8.290 nan 0.000 0.524 160 Q N 0.011 119.779 119.800 -0.053 0.000 2.379 160 Q HA 0.332 4.672 4.340 -0.000 0.000 0.320 160 Q C 0.197 176.121 176.000 -0.127 0.000 1.153 160 Q CA 0.765 56.526 55.803 -0.070 0.000 0.993 160 Q CB 0.984 29.696 28.738 -0.043 0.000 1.265 160 Q HN 0.336 nan 8.270 nan 0.000 0.423 161 V N 3.327 123.141 119.914 -0.166 0.000 2.628 161 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 161 V C -0.586 175.424 176.094 -0.140 0.000 1.045 161 V CA -0.814 61.329 62.300 -0.261 0.000 0.905 161 V CB 1.369 32.905 31.823 -0.478 0.000 0.997 161 V HN 0.588 nan 8.190 nan 0.000 0.436 162 L N 0.837 122.002 121.223 -0.096 0.000 2.445 162 L HA 0.788 5.127 4.340 -0.000 0.000 0.262 162 L C -0.722 176.184 176.870 0.060 0.000 0.974 162 L CA -0.746 54.095 54.840 0.002 0.000 0.822 162 L CB 1.285 43.382 42.059 0.064 0.000 1.339 162 L HN 0.416 nan 8.230 nan 0.000 0.409 163 D N 1.396 121.835 120.400 0.065 0.000 2.390 163 D HA 0.316 4.955 4.640 -0.000 0.000 0.236 163 D C -1.061 175.375 176.300 0.226 0.000 1.189 163 D CA 1.063 55.120 54.000 0.095 0.000 0.887 163 D CB 0.544 41.368 40.800 0.041 0.000 1.198 163 D HN 0.698 nan 8.370 nan 0.000 0.444 164 W N 0.977 122.264 121.300 -0.022 0.000 4.199 164 W HA 0.140 4.800 4.660 -0.000 0.000 0.288 164 W C -0.291 176.228 176.519 -0.001 0.000 1.244 164 W CA -0.533 56.806 57.345 -0.010 0.000 1.309 164 W CB 0.939 30.394 29.460 -0.008 0.000 1.199 164 W HN 0.519 nan 8.180 nan 0.000 0.485 165 T N 0.924 115.460 114.554 -0.030 0.000 2.978 165 T HA 0.298 4.648 4.350 -0.000 0.000 0.248 165 T C 0.848 175.587 174.700 0.066 0.000 1.018 165 T CA 0.990 63.116 62.100 0.044 0.000 1.026 165 T CB 0.842 69.693 68.868 -0.029 0.000 1.032 165 T HN 0.342 nan 8.240 nan 0.000 0.485 166 G N 1.072 109.822 108.800 -0.084 0.000 2.510 166 G HA2 0.472 4.432 3.960 -0.000 0.000 0.280 166 G HA3 0.472 4.432 3.960 -0.000 0.000 0.280 166 G C -0.871 174.248 174.900 0.366 0.000 1.386 166 G CA -0.648 44.478 45.100 0.043 0.000 1.047 166 G HN 0.300 nan 8.290 nan 0.000 0.527 167 D N -0.879 119.699 120.400 0.298 0.000 2.357 167 D HA 0.253 4.893 4.640 -0.000 0.000 0.242 167 D C -0.248 176.366 176.300 0.523 0.000 1.153 167 D CA 0.149 54.347 54.000 0.329 0.000 0.918 167 D CB 2.012 42.923 40.800 0.184 0.000 1.181 167 D HN -0.053 nan 8.370 nan 0.000 0.435 168 V N 1.826 121.918 119.914 0.297 0.000 2.328 168 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 168 V C 0.677 176.852 176.094 0.135 0.000 1.021 168 V CA -0.472 61.911 62.300 0.138 0.000 0.838 168 V CB 1.137 32.838 31.823 -0.203 0.000 0.999 168 V HN 0.648 nan 8.190 nan 0.000 0.447 169 T N 2.886 117.546 114.554 0.177 0.000 2.927 169 T HA 0.428 4.778 4.350 -0.000 0.000 0.281 169 T C -1.959 172.794 174.700 0.089 0.000 0.998 169 T CA -2.221 59.953 62.100 0.123 0.000 1.019 169 T CB 1.722 70.666 68.868 0.127 0.000 1.061 169 T HN 0.346 nan 8.240 nan 0.000 0.518 170 P HA 0.013 nan 4.420 nan 0.000 0.234 170 P C -0.112 177.220 177.300 0.052 0.000 1.162 170 P CA 0.782 63.911 63.100 0.049 0.000 0.759 170 P CB -0.081 31.641 31.700 0.036 0.000 0.813 171 E N 0.109 120.351 120.200 0.071 0.000 3.351 171 E HA 0.237 4.587 4.350 -0.000 0.000 0.220 171 E C -0.965 175.695 176.600 0.100 0.000 1.150 171 E CA -0.153 56.291 56.400 0.073 0.000 1.359 171 E CB -0.107 29.633 29.700 0.068 0.000 1.365 171 E HN 0.227 nan 8.360 nan 0.000 0.434 172 D N 0.257 120.712 120.400 0.092 0.000 2.934 172 D HA 0.426 5.066 4.640 -0.000 0.000 0.230 172 D C -0.276 176.061 176.300 0.062 0.000 1.204 172 D CA -0.865 53.206 54.000 0.118 0.000 0.873 172 D CB 1.595 42.497 40.800 0.171 0.000 1.645 172 D HN -0.204 nan 8.370 nan 0.000 0.502 173 K N 0.169 120.613 120.400 0.072 0.000 2.318 173 K HA 0.489 4.808 4.320 -0.000 0.000 0.265 173 K C -0.327 176.301 176.600 0.047 0.000 1.055 173 K CA -0.643 55.670 56.287 0.044 0.000 0.896 173 K CB 1.077 33.602 32.500 0.041 0.000 1.479 173 K HN 0.580 nan 8.250 nan 0.000 0.449 183 L N 1.107 122.324 121.223 -0.011 0.000 2.408 183 L HA 0.801 5.141 4.340 -0.000 0.000 0.268 183 L C -0.144 176.680 176.870 -0.077 0.000 0.986 183 L CA -0.764 54.016 54.840 -0.100 0.000 0.820 183 L CB 2.514 44.423 42.059 -0.250 0.000 1.303 183 L HN 0.516 nan 8.230 nan 0.000 0.411 184 R N 1.487 121.896 120.500 -0.152 0.000 2.837 184 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 184 R C -3.015 173.091 176.300 -0.323 0.000 0.993 184 R CA -2.156 53.811 56.100 -0.221 0.000 0.931 184 R CB 1.248 31.301 30.300 -0.411 0.000 1.206 184 R HN 0.131 nan 8.270 nan 0.000 0.474 185 P HA -0.061 nan 4.420 nan 0.000 0.264 185 P C -0.839 176.196 177.300 -0.441 0.000 1.183 185 P CA 0.140 63.008 63.100 -0.387 0.000 0.763 185 P CB 0.273 31.650 31.700 -0.539 0.000 0.807 186 H N 3.240 122.084 119.070 -0.378 0.000 2.768 186 H HA 0.302 4.857 4.556 -0.000 0.000 0.228 186 H C -0.798 174.325 175.328 -0.342 0.000 1.812 186 H CA -0.053 55.791 56.048 -0.340 0.000 1.273 186 H CB -1.001 28.638 29.762 -0.206 0.000 1.631 186 H HN -0.039 nan 8.280 nan 0.000 0.526 187 V N 2.669 122.213 119.914 -0.616 0.000 2.487 187 V HA 0.165 4.285 4.120 -0.000 0.000 0.298 187 V C -0.161 175.473 176.094 -0.766 0.000 1.028 187 V CA -1.086 60.886 62.300 -0.547 0.000 0.860 187 V CB 2.020 33.608 31.823 -0.393 0.000 0.991 187 V HN 0.169 nan 8.190 nan 0.000 0.427 188 V N 5.011 124.646 119.914 -0.465 0.000 2.446 188 V HA 0.125 4.245 4.120 -0.000 0.000 0.276 188 V C -0.062 175.852 176.094 -0.300 0.000 1.030 188 V CA -0.206 61.854 62.300 -0.399 0.000 1.033 188 V CB 0.084 31.775 31.823 -0.220 0.000 0.993 188 V HN 0.717 nan 8.190 nan 0.000 0.477 189 W N 3.395 124.606 121.300 -0.150 0.000 2.332 189 W HA 0.507 5.167 4.660 -0.000 0.000 0.351 189 W C 0.131 176.582 176.519 -0.112 0.000 1.195 189 W CA -1.886 55.418 57.345 -0.068 0.000 1.334 189 W CB 0.381 29.863 29.460 0.037 0.000 1.206 189 W HN 0.373 nan 8.180 nan 0.000 0.637 190 F N 1.292 121.370 119.950 0.214 0.000 2.578 190 F HA 0.328 4.855 4.527 -0.000 0.000 0.381 190 F C 1.417 177.284 175.800 0.110 0.000 1.069 190 F CA 2.044 60.104 58.000 0.099 0.000 1.231 190 F CB -0.039 39.002 39.000 0.068 0.000 1.086 190 F HN 0.615 nan 8.300 nan 0.000 0.564 191 G N 1.796 110.720 108.800 0.206 0.000 2.201 191 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 191 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 191 G C -0.040 174.926 174.900 0.110 0.000 0.994 191 G CA -0.368 44.826 45.100 0.156 0.000 0.644 191 G HN 0.551 nan 8.290 nan 0.000 0.508 192 E N 0.385 120.634 120.200 0.083 0.000 2.232 192 E HA 0.673 5.022 4.350 -0.000 0.000 0.264 192 E C 0.093 176.698 176.600 0.007 0.000 0.973 192 E CA -1.144 55.278 56.400 0.038 0.000 0.849 192 E CB 0.849 30.552 29.700 0.005 0.000 1.198 192 E HN 0.062 nan 8.360 nan 0.000 0.407 193 M N 1.946 121.550 119.600 0.006 0.000 2.162 193 M HA 0.295 4.775 4.480 -0.000 0.000 0.356 193 M C -2.232 174.075 176.300 0.012 0.000 1.303 193 M CA -2.306 53.007 55.300 0.022 0.000 1.116 193 M CB -0.483 32.136 32.600 0.032 0.000 1.632 193 M HN 0.162 nan 8.290 nan 0.000 0.469 194 P HA 0.232 nan 4.420 nan 0.000 0.270 194 P C -0.633 176.691 177.300 0.040 0.000 1.223 194 P CA -0.214 62.930 63.100 0.075 0.000 0.785 194 P CB 0.502 32.279 31.700 0.128 0.000 0.923 195 L N 0.501 121.735 121.223 0.019 0.000 2.360 195 L HA 0.499 4.838 4.340 -0.000 0.000 0.271 195 L C 1.524 178.399 176.870 0.009 0.000 1.057 195 L CA -0.218 54.627 54.840 0.009 0.000 0.803 195 L CB 0.417 42.472 42.059 -0.007 0.000 1.207 195 L HN 0.720 nan 8.230 nan 0.000 0.445 196 G N 1.742 110.548 108.800 0.010 0.000 2.187 196 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 196 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 196 G C 0.960 175.839 174.900 -0.035 0.000 1.000 196 G CA 0.364 45.457 45.100 -0.012 0.000 0.718 196 G HN 0.488 nan 8.290 nan 0.000 0.519 197 M N 0.256 119.859 119.600 0.004 0.000 2.149 197 M HA -0.051 4.429 4.480 -0.000 0.000 0.261 197 M C 2.017 178.346 176.300 0.048 0.000 1.064 197 M CA 1.879 57.183 55.300 0.007 0.000 1.102 197 M CB -0.953 31.743 32.600 0.161 0.000 1.369 197 M HN 0.254 nan 8.290 nan 0.000 0.408 198 D N 0.033 120.472 120.400 0.064 0.000 2.097 198 D HA -0.188 4.451 4.640 -0.000 0.000 0.195 198 D C 1.941 178.244 176.300 0.005 0.000 0.989 198 D CA 1.417 55.456 54.000 0.066 0.000 0.827 198 D CB -0.269 40.554 40.800 0.038 0.000 0.966 198 D HN 0.562 nan 8.370 nan 0.000 0.456 199 E N 0.410 120.586 120.200 -0.039 0.000 2.106 199 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 199 E C 2.299 178.811 176.600 -0.147 0.000 0.984 199 E CA 0.531 56.887 56.400 -0.074 0.000 0.806 199 E CB -0.079 29.581 29.700 -0.067 0.000 0.750 199 E HN 0.215 nan 8.360 nan 0.000 0.458 200 I N 0.064 120.497 120.570 -0.228 0.000 2.142 200 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 200 I C 2.009 177.827 176.117 -0.498 0.000 1.078 200 I CA 1.388 62.431 61.300 -0.427 0.000 1.343 200 I CB -0.440 37.186 38.000 -0.624 0.000 1.046 200 I HN 0.202 nan 8.210 nan 0.000 0.405 201 Y N -0.110 120.006 120.300 -0.306 0.000 2.256 201 Y HA -0.305 4.245 4.550 -0.000 0.000 0.288 201 Y C 2.668 178.412 175.900 -0.261 0.000 1.155 201 Y CA 1.345 59.269 58.100 -0.294 0.000 1.203 201 Y CB -0.184 38.166 38.460 -0.184 0.000 0.980 201 Y HN 0.198 nan 8.280 nan 0.000 0.530 202 M N -0.431 119.129 119.600 -0.066 0.000 2.132 202 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 202 M C 2.338 178.556 176.300 -0.137 0.000 1.065 202 M CA 1.816 57.063 55.300 -0.089 0.000 1.122 202 M CB -0.119 32.444 32.600 -0.061 0.000 1.365 202 M HN 0.250 nan 8.290 nan 0.000 0.411 203 A N 0.465 123.188 122.820 -0.161 0.000 1.969 203 A HA -0.097 4.222 4.320 -0.000 0.000 0.218 203 A C 1.977 179.453 177.584 -0.180 0.000 1.169 203 A CA 1.169 53.112 52.037 -0.158 0.000 0.635 203 A CB -0.875 18.022 19.000 -0.172 0.000 0.810 203 A HN 0.588 nan 8.150 nan 0.000 0.445 204 L N 0.334 121.401 121.223 -0.261 0.000 2.093 204 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 204 L C 2.925 179.590 176.870 -0.341 0.000 1.085 204 L CA 1.535 56.194 54.840 -0.303 0.000 0.755 204 L CB -0.332 41.488 42.059 -0.398 0.000 0.904 204 L HN 0.600 nan 8.230 nan 0.000 0.435 205 S N -1.361 114.073 115.700 -0.443 0.000 2.453 205 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 205 S C 1.838 176.317 174.600 -0.201 0.000 1.005 205 S CA 0.583 58.404 58.200 -0.633 0.000 0.949 205 S CB -0.029 62.835 63.200 -0.560 0.000 0.774 205 S HN 0.254 nan 8.310 nan 0.000 0.510 206 M N 1.465 120.984 119.600 -0.135 0.000 2.501 206 M HA 0.424 4.904 4.480 -0.000 0.000 0.261 206 M C 1.116 177.404 176.300 -0.021 0.000 1.129 206 M CA -0.018 55.250 55.300 -0.054 0.000 1.126 206 M CB -1.256 31.313 32.600 -0.051 0.000 1.359 206 M HN 0.388 nan 8.290 nan 0.000 0.471 207 A N 1.506 124.309 122.820 -0.028 0.000 2.511 207 A HA 0.043 4.363 4.320 -0.000 0.000 0.242 207 A C 0.754 178.375 177.584 0.063 0.000 1.069 207 A CA 0.200 52.252 52.037 0.025 0.000 0.763 207 A CB 0.138 19.170 19.000 0.053 0.000 1.001 207 A HN 0.313 nan 8.150 nan 0.000 0.498 208 D N 0.961 121.411 120.400 0.084 0.000 2.216 208 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 208 D C 0.222 176.619 176.300 0.162 0.000 0.960 208 D CA 1.319 55.382 54.000 0.105 0.000 0.861 208 D CB 0.183 41.037 40.800 0.090 0.000 0.985 208 D HN 0.572 nan 8.370 nan 0.000 0.493 209 I N 0.488 121.163 120.570 0.175 0.000 2.499 209 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 209 I C -1.235 175.007 176.117 0.208 0.000 1.048 209 I CA -0.998 60.437 61.300 0.226 0.000 1.062 209 I CB 2.406 40.562 38.000 0.260 0.000 1.238 209 I HN -0.265 nan 8.210 nan 0.000 0.426 210 F N 8.152 128.128 119.950 0.042 0.000 2.449 210 F HA 0.669 5.195 4.527 -0.001 0.000 0.342 210 F C -1.003 174.819 175.800 0.038 0.000 1.127 210 F CA -0.671 57.337 58.000 0.013 0.000 0.975 210 F CB 0.941 39.933 39.000 -0.013 0.000 1.146 210 F HN 0.202 nan 8.300 nan 0.000 0.444 211 I N 6.339 126.522 120.570 -0.644 0.000 2.382 211 I HA 0.544 4.713 4.170 -0.000 0.000 0.286 211 I C -0.444 175.226 176.117 -0.745 0.000 1.002 211 I CA -0.833 60.141 61.300 -0.543 0.000 1.135 211 I CB 1.685 39.507 38.000 -0.297 0.000 1.288 211 I HN 0.758 nan 8.210 nan 0.000 0.448 212 A N 8.097 130.587 122.820 -0.549 0.000 2.249 212 A HA 0.776 5.096 4.320 -0.000 0.000 0.314 212 A C -0.471 176.926 177.584 -0.311 0.000 1.290 212 A CA -0.383 51.437 52.037 -0.362 0.000 0.893 212 A CB 0.269 19.280 19.000 0.019 0.000 1.165 212 A HN 0.700 nan 8.150 nan 0.000 0.530 213 I N 2.246 122.681 120.570 -0.226 0.000 2.362 213 I HA 0.428 4.597 4.170 -0.000 0.000 0.289 213 I C 1.216 177.256 176.117 -0.129 0.000 0.994 213 I CA -0.308 60.880 61.300 -0.187 0.000 1.158 213 I CB 1.618 39.535 38.000 -0.138 0.000 1.315 213 I HN 0.950 nan 8.210 nan 0.000 0.451 214 G N 4.294 113.013 108.800 -0.134 0.000 2.412 214 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.297 214 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.297 214 G C 0.151 175.014 174.900 -0.061 0.000 0.965 214 G CA 0.721 45.769 45.100 -0.086 0.000 1.134 214 G HN 0.814 nan 8.290 nan 0.000 0.511 215 T N -2.142 112.373 114.554 -0.065 0.000 2.829 215 T HA 0.726 5.076 4.350 -0.000 0.000 0.280 215 T C 0.304 174.997 174.700 -0.012 0.000 0.999 215 T CA 0.139 62.218 62.100 -0.035 0.000 0.983 215 T CB 1.971 70.823 68.868 -0.027 0.000 0.968 215 T HN 1.310 nan 8.240 nan 0.000 0.446 216 S N 1.766 117.468 115.700 0.004 0.000 2.499 216 S HA 0.447 4.916 4.470 -0.000 0.000 0.275 216 S C 1.200 175.884 174.600 0.140 0.000 1.257 216 S CA -0.518 57.710 58.200 0.047 0.000 1.050 216 S CB 0.663 63.839 63.200 -0.040 0.000 0.937 216 S HN 1.205 nan 8.310 nan 0.000 0.490 217 G N 1.472 110.412 108.800 0.233 0.000 3.324 217 G HA2 0.123 4.083 3.960 -0.000 0.000 0.232 217 G HA3 0.123 4.083 3.960 -0.000 0.000 0.232 217 G C 0.337 175.336 174.900 0.164 0.000 1.213 217 G CA -0.054 45.137 45.100 0.152 0.000 1.637 217 G HN 0.905 nan 8.290 nan 0.000 0.572 218 H N -1.346 117.729 119.070 0.009 0.000 2.927 218 H HA 0.201 4.757 4.556 -0.000 0.000 0.255 218 H C 0.622 176.038 175.328 0.148 0.000 0.974 218 H CA -0.233 55.882 56.048 0.112 0.000 1.199 218 H CB 0.975 30.794 29.762 0.095 0.000 1.447 218 H HN 0.157 nan 8.280 nan 0.000 0.467 219 V N 2.387 122.383 119.914 0.137 0.000 2.348 219 V HA 0.177 4.296 4.120 -0.000 0.000 0.270 219 V C -0.705 175.340 176.094 -0.083 0.000 1.037 219 V CA -0.675 61.706 62.300 0.135 0.000 0.872 219 V CB -0.009 31.890 31.823 0.125 0.000 1.002 219 V HN 0.164 nan 8.190 nan 0.000 0.464 220 Y N 6.188 126.508 120.300 0.034 0.000 2.403 220 Y HA 0.421 4.970 4.550 -0.000 0.000 0.323 220 Y C -0.638 175.252 175.900 -0.018 0.000 1.226 220 Y CA -1.932 56.153 58.100 -0.025 0.000 1.235 220 Y CB 0.898 39.361 38.460 0.004 0.000 1.248 220 Y HN 0.423 nan 8.280 nan 0.000 0.489 221 P HA -0.049 nan 4.420 nan 0.000 0.229 221 P C 0.969 177.947 177.300 -0.537 0.000 1.160 221 P CA 1.204 64.328 63.100 0.041 0.000 0.777 221 P CB 0.052 31.884 31.700 0.221 0.000 0.814 222 A N 1.741 124.073 122.820 -0.814 0.000 1.903 222 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 222 A C 2.483 179.475 177.584 -0.986 0.000 1.191 222 A CA 2.470 53.656 52.037 -1.418 0.000 0.638 222 A CB -1.559 17.038 19.000 -0.672 0.000 0.823 222 A HN 0.279 nan 8.150 nan 0.000 0.451 223 A N -1.118 121.252 122.820 -0.751 0.000 2.125 223 A HA 0.174 4.494 4.320 -0.000 0.000 0.219 223 A C 2.104 179.397 177.584 -0.485 0.000 1.156 223 A CA 1.711 53.334 52.037 -0.691 0.000 0.671 223 A CB -0.930 17.363 19.000 -1.178 0.000 0.794 223 A HN 0.851 nan 8.150 nan 0.000 0.459 224 G N -2.190 106.396 108.800 -0.357 0.000 2.939 224 G HA2 0.130 4.090 3.960 -0.000 0.000 0.210 224 G HA3 0.130 4.090 3.960 -0.000 0.000 0.210 224 G C 1.219 176.249 174.900 0.216 0.000 1.160 224 G CA 0.137 45.290 45.100 0.088 0.000 0.770 224 G HN 0.533 nan 8.290 nan 0.000 0.543 225 F N 0.226 120.142 119.950 -0.056 0.000 2.126 225 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 225 F C 2.740 178.237 175.800 -0.507 0.000 1.096 225 F CA 0.526 58.387 58.000 -0.231 0.000 1.255 225 F CB -0.210 38.653 39.000 -0.229 0.000 0.997 225 F HN 0.095 nan 8.300 nan 0.000 0.479 226 V N 0.339 120.145 119.914 -0.182 0.000 2.324 226 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 226 V C 2.465 178.390 176.094 -0.281 0.000 1.060 226 V CA 2.391 64.465 62.300 -0.377 0.000 1.042 226 V CB -0.710 30.890 31.823 -0.370 0.000 0.650 226 V HN 0.464 nan 8.190 nan 0.000 0.450 227 H N -0.430 118.542 119.070 -0.163 0.000 2.321 227 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 227 H C 2.337 177.631 175.328 -0.057 0.000 1.087 227 H CA 2.058 58.054 56.048 -0.086 0.000 1.319 227 H CB 0.013 29.775 29.762 -0.000 0.000 1.379 227 H HN 0.476 nan 8.280 nan 0.000 0.501 228 E N 0.736 121.014 120.200 0.130 0.000 2.058 228 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 228 E C 2.428 179.054 176.600 0.043 0.000 0.997 228 E CA 1.025 57.510 56.400 0.143 0.000 0.801 228 E CB -0.588 29.214 29.700 0.170 0.000 0.746 228 E HN 0.558 nan 8.360 nan 0.000 0.450 229 A N 1.436 124.131 122.820 -0.208 0.000 1.883 229 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 229 A C 2.178 179.706 177.584 -0.094 0.000 1.186 229 A CA 2.078 53.981 52.037 -0.223 0.000 0.624 229 A CB -0.504 18.193 19.000 -0.504 0.000 0.822 229 A HN 0.177 nan 8.150 nan 0.000 0.444 230 K N -1.063 119.234 120.400 -0.172 0.000 2.152 230 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 230 K C 1.800 178.307 176.600 -0.155 0.000 1.048 230 K CA 1.311 57.502 56.287 -0.159 0.000 0.933 230 K CB -0.244 32.116 32.500 -0.232 0.000 0.721 230 K HN 0.340 nan 8.250 nan 0.000 0.447 231 L N 0.534 121.640 121.223 -0.194 0.000 2.201 231 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 231 L C 0.926 177.641 176.870 -0.258 0.000 1.105 231 L CA 1.848 56.544 54.840 -0.239 0.000 0.775 231 L CB -0.243 41.669 42.059 -0.245 0.000 0.913 231 L HN 0.230 nan 8.230 nan 0.000 0.440 232 H N -0.912 118.102 119.070 -0.094 0.000 2.537 232 H HA 0.454 5.010 4.556 -0.000 0.000 0.295 232 H C 1.413 176.717 175.328 -0.040 0.000 1.054 232 H CA 0.248 56.261 56.048 -0.058 0.000 1.156 232 H CB -0.098 29.632 29.762 -0.052 0.000 1.468 232 H HN 0.281 nan 8.280 nan 0.000 0.551 233 G N -0.012 108.803 108.800 0.025 0.000 2.143 233 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.249 233 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.249 233 G C 0.555 175.491 174.900 0.061 0.000 0.981 233 G CA 0.123 45.241 45.100 0.030 0.000 0.665 233 G HN 0.713 nan 8.290 nan 0.000 0.528 234 A N -0.293 122.567 122.820 0.066 0.000 2.351 234 A HA 0.602 4.922 4.320 -0.000 0.000 0.257 234 A C 0.286 177.954 177.584 0.140 0.000 1.087 234 A CA 0.353 52.453 52.037 0.105 0.000 0.798 234 A CB 0.302 19.361 19.000 0.098 0.000 1.033 234 A HN 1.328 nan 8.150 nan 0.000 0.488 235 H N 0.913 120.042 119.070 0.098 0.000 2.668 235 H HA 0.456 5.012 4.556 -0.000 0.000 0.303 235 H C 0.283 175.707 175.328 0.159 0.000 1.074 235 H CA 0.545 56.660 56.048 0.112 0.000 1.406 235 H CB 0.466 30.302 29.762 0.123 0.000 1.442 235 H HN 0.640 nan 8.280 nan 0.000 0.482 236 T N 2.915 117.326 114.554 -0.239 0.000 2.795 236 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 236 T C -0.527 174.113 174.700 -0.100 0.000 0.980 236 T CA -0.879 61.175 62.100 -0.076 0.000 1.012 236 T CB 1.143 69.955 68.868 -0.094 0.000 0.936 236 T HN 0.316 nan 8.240 nan 0.000 0.457 237 V N 2.730 122.688 119.914 0.073 0.000 2.656 237 V HA 0.589 4.709 4.120 -0.000 0.000 0.307 237 V C -0.271 175.741 176.094 -0.135 0.000 1.051 237 V CA -0.893 61.364 62.300 -0.072 0.000 0.893 237 V CB 1.767 33.371 31.823 -0.365 0.000 0.999 237 V HN 1.060 nan 8.190 nan 0.000 0.426 238 E N 4.469 124.404 120.200 -0.441 0.000 2.191 238 E HA 0.591 4.941 4.350 -0.000 0.000 0.263 238 E C -1.820 174.410 176.600 -0.617 0.000 0.881 238 E CA -0.636 55.251 56.400 -0.855 0.000 0.757 238 E CB 1.688 30.508 29.700 -1.467 0.000 1.147 238 E HN 0.668 nan 8.360 nan 0.000 0.414 239 L N 4.675 125.594 121.223 -0.506 0.000 2.318 239 L HA 0.521 4.861 4.340 -0.000 0.000 0.277 239 L C -0.374 176.305 176.870 -0.318 0.000 1.008 239 L CA -0.495 54.116 54.840 -0.382 0.000 0.846 239 L CB 1.265 43.143 42.059 -0.303 0.000 1.220 239 L HN 0.547 nan 8.230 nan 0.000 0.423 240 N N 0.892 119.400 118.700 -0.319 0.000 2.455 240 N HA 0.338 5.078 4.740 -0.000 0.000 0.278 240 N C 0.280 175.805 175.510 0.025 0.000 1.291 240 N CA -0.778 52.198 53.050 -0.123 0.000 0.780 240 N CB 2.492 40.947 38.487 -0.053 0.000 1.520 240 N HN 0.404 nan 8.380 nan 0.000 0.486 241 L N 0.808 122.059 121.223 0.047 0.000 2.072 241 L HA 0.241 4.581 4.340 -0.000 0.000 0.205 241 L C -0.201 176.752 176.870 0.137 0.000 1.079 241 L CA 1.859 56.742 54.840 0.071 0.000 0.752 241 L CB -0.094 41.982 42.059 0.028 0.000 0.906 241 L HN 0.582 nan 8.230 nan 0.000 0.436 242 E N -1.676 118.609 120.200 0.141 0.000 2.369 242 E HA 0.262 4.611 4.350 -0.000 0.000 0.270 242 E C -2.138 174.540 176.600 0.131 0.000 0.909 242 E CA -1.878 54.575 56.400 0.088 0.000 0.775 242 E CB 1.721 31.425 29.700 0.007 0.000 1.270 242 E HN -0.201 nan 8.360 nan 0.000 0.445 243 P HA -0.220 nan 4.420 nan 0.000 0.202 243 P C 0.336 177.677 177.300 0.068 0.000 1.121 243 P CA 1.005 64.020 63.100 -0.142 0.000 0.939 243 P CB -0.088 31.412 31.700 -0.333 0.000 0.761 244 S N 0.889 116.612 115.700 0.038 0.000 3.731 244 S HA -0.170 4.300 4.470 -0.000 0.000 0.394 244 S C 0.061 174.744 174.600 0.137 0.000 0.700 244 S CA 0.631 58.891 58.200 0.099 0.000 1.881 244 S CB -1.594 61.681 63.200 0.124 0.000 1.196 244 S HN 0.111 nan 8.310 nan 0.000 0.566 250 F N 1.054 121.026 119.950 0.037 0.000 2.411 250 F HA 0.405 4.932 4.527 -0.001 0.000 0.350 250 F C 1.462 177.253 175.800 -0.016 0.000 1.114 250 F CA -0.112 57.889 58.000 0.003 0.000 1.135 250 F CB 1.257 40.249 39.000 -0.014 0.000 1.120 250 F HN 0.045 nan 8.300 nan 0.000 0.495 251 A N 2.347 125.224 122.820 0.095 0.000 1.970 251 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 251 A C 0.612 178.259 177.584 0.104 0.000 1.170 251 A CA 0.812 52.904 52.037 0.091 0.000 0.645 251 A CB -0.167 18.901 19.000 0.113 0.000 0.816 251 A HN 0.723 nan 8.150 nan 0.000 0.447 252 E N 0.218 120.448 120.200 0.050 0.000 2.272 252 E HA 0.435 4.784 4.350 -0.000 0.000 0.269 252 E C -1.399 175.108 176.600 -0.156 0.000 0.877 252 E CA -0.860 55.543 56.400 0.005 0.000 0.755 252 E CB 1.105 30.920 29.700 0.193 0.000 1.192 252 E HN 0.273 nan 8.360 nan 0.000 0.422 253 K N 2.367 122.516 120.400 -0.418 0.000 2.527 253 K HA 0.360 4.680 4.320 -0.000 0.000 0.260 253 K C -1.869 174.152 176.600 -0.965 0.000 0.937 253 K CA -0.721 55.223 56.287 -0.572 0.000 0.826 253 K CB 1.079 33.374 32.500 -0.342 0.000 1.359 253 K HN 0.407 nan 8.250 nan 0.000 0.434 254 Y N 0.538 120.456 120.300 -0.636 0.000 2.492 254 Y HA 0.509 5.059 4.550 -0.000 0.000 0.346 254 Y C -1.041 174.376 175.900 -0.805 0.000 0.997 254 Y CA -0.829 56.984 58.100 -0.477 0.000 1.025 254 Y CB 2.199 40.532 38.460 -0.211 0.000 1.263 254 Y HN 0.474 nan 8.280 nan 0.000 0.454 255 Y N 0.452 120.800 120.300 0.080 0.000 2.499 255 Y HA 0.852 5.402 4.550 -0.000 0.000 0.347 255 Y C 0.521 176.441 175.900 0.033 0.000 0.987 255 Y CA -1.029 57.083 58.100 0.021 0.000 1.044 255 Y CB 2.496 40.949 38.460 -0.011 0.000 1.245 255 Y HN 0.818 nan 8.280 nan 0.000 0.461 256 G N 1.470 110.352 108.800 0.138 0.000 2.369 256 G HA2 0.162 4.122 3.960 -0.000 0.000 0.307 256 G HA3 0.162 4.122 3.960 -0.000 0.000 0.307 256 G C -3.375 171.547 174.900 0.036 0.000 1.327 256 G CA -1.400 43.748 45.100 0.081 0.000 0.963 256 G HN 0.378 nan 8.290 nan 0.000 0.590 257 P HA 0.301 nan 4.420 nan 0.000 0.264 257 P C 1.167 178.457 177.300 -0.017 0.000 1.183 257 P CA 0.869 63.971 63.100 0.003 0.000 0.763 257 P CB 1.043 32.746 31.700 0.006 0.000 0.807 258 A N 4.377 127.177 122.820 -0.035 0.000 1.873 258 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 258 A C 2.256 179.805 177.584 -0.058 0.000 1.193 258 A CA 2.644 54.643 52.037 -0.063 0.000 0.629 258 A CB -1.804 17.140 19.000 -0.094 0.000 0.826 258 A HN 0.672 nan 8.150 nan 0.000 0.447 259 S N -1.646 114.026 115.700 -0.046 0.000 2.528 259 S HA 0.029 4.499 4.470 -0.000 0.000 0.244 259 S C 1.679 176.267 174.600 -0.021 0.000 0.982 259 S CA 1.815 59.996 58.200 -0.031 0.000 0.953 259 S CB -0.484 62.708 63.200 -0.013 0.000 0.754 259 S HN 0.987 nan 8.310 nan 0.000 0.529 260 Q N 0.720 120.508 119.800 -0.020 0.000 2.581 260 Q HA 0.415 4.755 4.340 -0.000 0.000 0.222 260 Q C 2.376 178.361 176.000 -0.025 0.000 0.904 260 Q CA 0.800 56.594 55.803 -0.015 0.000 0.923 260 Q CB -0.921 27.814 28.738 -0.004 0.000 1.117 260 Q HN 0.462 nan 8.270 nan 0.000 0.618 261 V N 1.022 120.919 119.914 -0.029 0.000 2.307 261 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 261 V C 2.541 178.605 176.094 -0.050 0.000 1.045 261 V CA 1.913 64.184 62.300 -0.048 0.000 1.024 261 V CB -0.514 31.281 31.823 -0.048 0.000 0.651 261 V HN 0.484 nan 8.190 nan 0.000 0.449 262 V N 0.379 120.266 119.914 -0.044 0.000 2.233 262 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 262 V C 0.203 176.306 176.094 0.015 0.000 1.050 262 V CA 2.688 64.977 62.300 -0.018 0.000 1.010 262 V CB -2.007 29.793 31.823 -0.040 0.000 0.637 262 V HN 0.506 nan 8.190 nan 0.000 0.444 263 P HA -0.197 nan 4.420 nan 0.000 0.216 263 P C 1.685 178.969 177.300 -0.026 0.000 1.150 263 P CA 1.686 64.779 63.100 -0.012 0.000 0.843 263 P CB 0.021 31.710 31.700 -0.017 0.000 0.787 264 E N -1.376 118.802 120.200 -0.037 0.000 2.051 264 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 264 E C 1.836 178.377 176.600 -0.098 0.000 0.991 264 E CA 0.939 57.296 56.400 -0.072 0.000 0.799 264 E CB -0.551 29.095 29.700 -0.090 0.000 0.748 264 E HN 0.119 nan 8.360 nan 0.000 0.449 265 F N 0.747 120.568 119.950 -0.214 0.000 2.134 265 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 265 F C 2.084 177.814 175.800 -0.116 0.000 1.097 265 F CA 1.096 58.964 58.000 -0.221 0.000 1.264 265 F CB -0.193 38.669 39.000 -0.229 0.000 1.001 265 F HN -0.113 nan 8.300 nan 0.000 0.479 266 V N 0.324 120.245 119.914 0.011 0.000 2.343 266 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 266 V C 2.436 178.447 176.094 -0.137 0.000 1.051 266 V CA 2.060 64.336 62.300 -0.040 0.000 1.036 266 V CB -0.578 31.252 31.823 0.010 0.000 0.654 266 V HN 0.276 nan 8.190 nan 0.000 0.451 267 E N 0.112 120.237 120.200 -0.126 0.000 2.051 267 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 267 E C 2.205 178.704 176.600 -0.169 0.000 0.991 267 E CA 1.358 57.684 56.400 -0.122 0.000 0.799 267 E CB -0.283 29.362 29.700 -0.092 0.000 0.748 267 E HN 0.589 nan 8.360 nan 0.000 0.449 268 K N 0.575 120.831 120.400 -0.240 0.000 2.009 268 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 268 K C 2.267 178.691 176.600 -0.295 0.000 1.049 268 K CA 1.248 57.373 56.287 -0.271 0.000 0.929 268 K CB -0.255 32.027 32.500 -0.363 0.000 0.714 268 K HN 0.009 nan 8.250 nan 0.000 0.440 269 L N 1.647 122.611 121.223 -0.432 0.000 1.989 269 L HA -0.172 4.167 4.340 -0.000 0.000 0.211 269 L C 2.070 178.841 176.870 -0.166 0.000 1.071 269 L CA 1.623 56.267 54.840 -0.327 0.000 0.749 269 L CB -0.548 41.296 42.059 -0.359 0.000 0.890 269 L HN 0.276 nan 8.230 nan 0.000 0.431 270 L N -0.794 120.345 121.223 -0.140 0.000 2.042 270 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 270 L C 2.613 179.434 176.870 -0.081 0.000 1.076 270 L CA 1.681 56.467 54.840 -0.091 0.000 0.749 270 L CB -0.599 41.410 42.059 -0.083 0.000 0.893 270 L HN 0.284 nan 8.230 nan 0.000 0.432 271 K N -0.075 120.269 120.400 -0.092 0.000 2.057 271 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 271 K C 2.132 178.691 176.600 -0.069 0.000 1.050 271 K CA 1.207 57.450 56.287 -0.074 0.000 0.935 271 K CB -0.554 31.901 32.500 -0.076 0.000 0.715 271 K HN 0.370 nan 8.250 nan 0.000 0.439 272 G N 1.863 110.610 108.800 -0.088 0.000 2.485 272 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.221 272 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.221 272 G C 1.019 175.887 174.900 -0.053 0.000 1.115 272 G CA 1.000 46.055 45.100 -0.074 0.000 0.751 272 G HN 0.282 nan 8.290 nan 0.000 0.567 273 L N -1.702 119.491 121.223 -0.050 0.000 3.209 273 L HA 0.654 4.993 4.340 -0.000 0.000 0.279 273 L C 0.245 177.096 176.870 -0.030 0.000 1.301 273 L CA -1.363 53.457 54.840 -0.033 0.000 1.004 273 L CB 0.021 42.065 42.059 -0.025 0.000 1.402 273 L HN -0.240 nan 8.230 nan 0.000 0.577 274 K N 0.000 120.380 120.400 -0.033 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 274 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543