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 2w1v_1_B DATA FIRST_RESID 39 DATA SEQUENCE MSTFRLALIQ LQVSSIKSDN LTRACSLVRE AAKQGANIVS LPECFNSPYG DATA SEQUENCE TTYFPDYAEK IPGESTQKLS EVAKESSIYL IGGSIPEEDA GKLYNTCSVF DATA SEQUENCE GPDGSLLVKH RKIHLFDIDV PGKITFQESK TLSPGDSFST FDTPYCKVGL DATA SEQUENCE GICYDMRFAE LAQIYAQRGC QLLVYPGAFN LTTGPAHWEL LQRARAVDNQ DATA SEQUENCE VYVATASPAR DDKASYVAWG HSTVVDPWGQ VLTKAGTEET ILYSDIDLKK DATA SEQUENCE LAEIRQQIPI LKQKRADLYT VESK 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 39 M HA 0.000 nan 4.480 nan 0.000 0.227 39 M C 0.000 176.451 176.300 0.252 0.000 1.140 39 M CA 0.000 55.445 55.300 0.241 0.000 0.988 39 M CB 0.000 32.730 32.600 0.216 0.000 1.302 40 S N -0.479 115.314 115.700 0.155 0.000 2.517 40 S HA 0.560 5.031 4.470 0.000 0.000 0.214 40 S C 0.927 175.577 174.600 0.084 0.000 0.991 40 S CA 1.233 59.506 58.200 0.122 0.000 0.906 40 S CB 0.308 63.550 63.200 0.072 0.000 0.789 40 S HN 0.840 nan 8.310 nan 0.000 0.513 41 T N 1.781 116.366 114.554 0.052 0.000 2.886 41 T HA 0.660 5.010 4.350 0.000 0.000 0.292 41 T C -0.930 173.700 174.700 -0.116 0.000 1.012 41 T CA -0.496 61.551 62.100 -0.088 0.000 0.982 41 T CB 1.284 70.085 68.868 -0.111 0.000 1.018 41 T HN 0.415 nan 8.240 nan 0.000 0.451 42 F N -0.132 119.581 119.950 -0.395 0.000 2.650 42 F HA 0.832 5.359 4.527 0.000 0.000 0.320 42 F C -0.873 174.729 175.800 -0.329 0.000 1.091 42 F CA -1.696 55.970 58.000 -0.558 0.000 0.962 42 F CB 1.412 39.662 39.000 -1.250 0.000 1.363 42 F HN 0.267 nan 8.300 nan 0.000 0.482 43 R N 1.889 122.344 120.500 -0.075 0.000 2.295 43 R HA 0.625 4.966 4.340 0.000 0.000 0.324 43 R C -1.583 174.775 176.300 0.096 0.000 0.968 43 R CA -0.856 55.213 56.100 -0.051 0.000 0.837 43 R CB 1.733 32.045 30.300 0.021 0.000 1.133 43 R HN 0.680 nan 8.270 nan 0.000 0.450 44 L N 2.290 123.521 121.223 0.014 0.000 2.295 44 L HA 0.690 5.030 4.340 0.000 0.000 0.285 44 L C -0.831 176.073 176.870 0.057 0.000 1.035 44 L CA -0.298 54.595 54.840 0.088 0.000 0.806 44 L CB 1.644 43.719 42.059 0.027 0.000 1.214 44 L HN 0.799 nan 8.230 nan 0.000 0.426 45 A N 6.155 128.990 122.820 0.025 0.000 2.355 45 A HA 0.779 5.099 4.320 0.000 0.000 0.317 45 A C -1.369 176.140 177.584 -0.126 0.000 1.094 45 A CA -0.560 51.380 52.037 -0.161 0.000 0.764 45 A CB 0.871 19.738 19.000 -0.220 0.000 1.230 45 A HN 0.695 nan 8.150 nan 0.000 0.448 46 L N 3.267 124.387 121.223 -0.172 0.000 2.325 46 L HA 0.466 4.806 4.340 0.000 0.000 0.281 46 L C -0.758 176.038 176.870 -0.122 0.000 1.004 46 L CA -0.280 54.507 54.840 -0.088 0.000 0.823 46 L CB 1.559 43.602 42.059 -0.027 0.000 1.236 46 L HN 0.594 nan 8.230 nan 0.000 0.415 47 I N 3.393 123.908 120.570 -0.093 0.000 2.291 47 I HA 0.118 4.288 4.170 0.000 0.000 0.292 47 I C 0.365 176.454 176.117 -0.047 0.000 1.064 47 I CA -0.056 61.189 61.300 -0.091 0.000 1.269 47 I CB 1.120 39.061 38.000 -0.098 0.000 1.418 47 I HN 0.677 nan 8.210 nan 0.000 0.485 48 Q N 6.690 126.464 119.800 -0.045 0.000 2.681 48 Q HA 0.247 4.587 4.340 0.000 0.000 0.222 48 Q C -0.866 175.121 176.000 -0.021 0.000 1.258 48 Q CA -0.742 55.045 55.803 -0.025 0.000 1.014 48 Q CB 0.508 29.220 28.738 -0.043 0.000 1.384 48 Q HN 0.561 nan 8.270 nan 0.000 0.570 49 L N 2.748 123.974 121.223 0.006 0.000 2.380 49 L HA 0.207 4.547 4.340 0.000 0.000 0.273 49 L C -0.362 176.524 176.870 0.027 0.000 1.138 49 L CA 0.133 54.988 54.840 0.025 0.000 0.832 49 L CB 1.300 43.400 42.059 0.069 0.000 1.124 49 L HN 0.529 nan 8.230 nan 0.000 0.454 50 Q N 3.294 123.104 119.800 0.017 0.000 2.295 50 Q HA 0.402 4.742 4.340 0.000 0.000 0.259 50 Q C -1.412 174.606 176.000 0.030 0.000 0.976 50 Q CA -0.189 55.622 55.803 0.012 0.000 0.923 50 Q CB 0.933 29.671 28.738 -0.001 0.000 1.185 50 Q HN 0.550 nan 8.270 nan 0.000 0.410 51 V N 4.524 124.455 119.914 0.028 0.000 2.407 51 V HA 0.482 4.602 4.120 0.000 0.000 0.278 51 V C 0.152 176.237 176.094 -0.015 0.000 1.037 51 V CA -0.193 62.118 62.300 0.019 0.000 0.900 51 V CB 1.019 32.856 31.823 0.023 0.000 0.983 51 V HN 0.975 nan 8.190 nan 0.000 0.459 52 S N 2.877 118.562 115.700 -0.024 0.000 2.767 52 S HA 0.348 4.818 4.470 0.000 0.000 0.300 52 S C 1.169 175.721 174.600 -0.080 0.000 1.123 52 S CA 0.109 58.288 58.200 -0.035 0.000 0.992 52 S CB 1.647 64.845 63.200 -0.004 0.000 1.138 52 S HN 0.919 nan 8.310 nan 0.000 0.550 53 S N -0.284 115.384 115.700 -0.055 0.000 2.562 53 S HA 0.237 4.707 4.470 0.000 0.000 0.221 53 S C 0.458 175.115 174.600 0.094 0.000 0.975 53 S CA -0.209 57.967 58.200 -0.041 0.000 0.918 53 S CB -0.819 62.386 63.200 0.009 0.000 0.772 53 S HN 0.632 nan 8.310 nan 0.000 0.531 54 I N 2.404 123.014 120.570 0.067 0.000 2.306 54 I HA 0.272 4.442 4.170 0.000 0.000 0.288 54 I C 1.315 177.488 176.117 0.093 0.000 1.036 54 I CA -0.602 60.758 61.300 0.100 0.000 1.221 54 I CB 1.440 39.476 38.000 0.060 0.000 1.385 54 I HN 0.148 nan 8.210 nan 0.000 0.472 55 K N 3.875 124.371 120.400 0.160 0.000 2.044 55 K HA -0.222 4.098 4.320 0.000 0.000 0.210 55 K C 2.065 178.702 176.600 0.063 0.000 1.049 55 K CA 2.385 58.738 56.287 0.110 0.000 0.927 55 K CB 0.089 32.698 32.500 0.181 0.000 0.713 55 K HN 0.752 nan 8.250 nan 0.000 0.443 56 S N 0.345 116.083 115.700 0.063 0.000 2.399 56 S HA -0.198 4.272 4.470 0.000 0.000 0.231 56 S C 1.693 176.324 174.600 0.051 0.000 1.022 56 S CA 1.693 59.924 58.200 0.051 0.000 0.983 56 S CB -0.389 62.836 63.200 0.041 0.000 0.803 56 S HN 0.502 nan 8.310 nan 0.000 0.480 57 D N 2.127 122.556 120.400 0.049 0.000 2.097 57 D HA -0.120 4.520 4.640 0.000 0.000 0.197 57 D C 1.883 178.218 176.300 0.059 0.000 0.984 57 D CA 1.453 55.481 54.000 0.046 0.000 0.826 57 D CB -0.423 40.400 40.800 0.038 0.000 0.973 57 D HN 0.318 nan 8.370 nan 0.000 0.460 58 N N 0.033 118.770 118.700 0.062 0.000 2.104 58 N HA -0.122 4.618 4.740 0.000 0.000 0.190 58 N C 2.050 177.663 175.510 0.171 0.000 1.024 58 N CA 0.733 53.843 53.050 0.099 0.000 0.853 58 N CB -0.345 38.171 38.487 0.049 0.000 1.008 58 N HN 0.340 nan 8.380 nan 0.000 0.424 59 L N 0.525 121.834 121.223 0.143 0.000 2.056 59 L HA -0.104 4.236 4.340 0.000 0.000 0.207 59 L C 2.282 179.226 176.870 0.124 0.000 1.078 59 L CA 1.032 55.983 54.840 0.185 0.000 0.749 59 L CB -0.804 41.329 42.059 0.123 0.000 0.901 59 L HN 0.129 nan 8.230 nan 0.000 0.433 60 T N -0.440 114.163 114.554 0.082 0.000 2.652 60 T HA -0.198 4.152 4.350 0.000 0.000 0.267 60 T C 2.057 176.788 174.700 0.052 0.000 1.039 60 T CA 1.424 63.557 62.100 0.055 0.000 1.153 60 T CB -0.147 68.746 68.868 0.042 0.000 0.863 60 T HN 0.285 nan 8.240 nan 0.000 0.428 61 R N 0.723 121.259 120.500 0.061 0.000 2.090 61 R HA 0.136 4.476 4.340 0.000 0.000 0.228 61 R C 2.844 179.172 176.300 0.045 0.000 1.110 61 R CA 1.029 57.158 56.100 0.049 0.000 0.973 61 R CB -0.439 29.890 30.300 0.049 0.000 0.869 61 R HN 0.342 nan 8.270 nan 0.000 0.440 62 A N 0.850 123.717 122.820 0.078 0.000 1.883 62 A HA -0.213 4.107 4.320 0.000 0.000 0.217 62 A C 2.376 179.948 177.584 -0.021 0.000 1.186 62 A CA 1.625 53.676 52.037 0.024 0.000 0.624 62 A CB -0.924 18.115 19.000 0.066 0.000 0.822 62 A HN 0.449 nan 8.150 nan 0.000 0.444 63 C N -0.003 119.303 119.300 0.011 0.000 2.440 63 C HA -0.055 4.405 4.460 0.000 0.000 0.278 63 C C 3.403 178.389 174.990 -0.007 0.000 1.295 63 C CA 1.266 60.279 59.018 -0.009 0.000 1.738 63 C CB -1.228 26.514 27.740 0.003 0.000 1.987 63 C HN 0.803 nan 8.230 nan 0.000 0.492 64 S N 1.218 116.921 115.700 0.006 0.000 2.383 64 S HA -0.077 4.393 4.470 0.000 0.000 0.227 64 S C 1.672 176.276 174.600 0.006 0.000 1.026 64 S CA 1.275 59.479 58.200 0.008 0.000 0.981 64 S CB -0.722 62.486 63.200 0.013 0.000 0.818 64 S HN 0.619 nan 8.310 nan 0.000 0.472 65 L N 1.089 122.311 121.223 -0.001 0.000 2.093 65 L HA -0.018 4.322 4.340 0.000 0.000 0.208 65 L C 2.673 179.536 176.870 -0.012 0.000 1.085 65 L CA 0.682 55.519 54.840 -0.006 0.000 0.755 65 L CB -0.626 41.421 42.059 -0.020 0.000 0.904 65 L HN 0.227 nan 8.230 nan 0.000 0.435 66 V N -0.088 119.810 119.914 -0.027 0.000 2.295 66 V HA -0.287 3.833 4.120 0.000 0.000 0.246 66 V C 2.609 178.706 176.094 0.005 0.000 1.049 66 V CA 1.762 64.047 62.300 -0.025 0.000 1.024 66 V CB -0.613 31.182 31.823 -0.048 0.000 0.648 66 V HN 0.417 nan 8.190 nan 0.000 0.447 67 R N -0.143 120.360 120.500 0.005 0.000 2.081 67 R HA -0.219 4.121 4.340 0.000 0.000 0.235 67 R C 2.395 178.715 176.300 0.034 0.000 1.131 67 R CA 1.814 57.923 56.100 0.015 0.000 0.960 67 R CB -0.344 29.961 30.300 0.008 0.000 0.856 67 R HN 0.692 nan 8.270 nan 0.000 0.436 68 E N 0.818 121.043 120.200 0.041 0.000 2.077 68 E HA -0.194 4.156 4.350 0.000 0.000 0.193 68 E C 1.951 178.623 176.600 0.121 0.000 0.989 68 E CA 1.214 57.654 56.400 0.067 0.000 0.800 68 E CB -0.050 29.690 29.700 0.066 0.000 0.746 68 E HN 0.352 nan 8.360 nan 0.000 0.452 69 A N 1.286 124.182 122.820 0.127 0.000 1.902 69 A HA -0.106 4.214 4.320 0.000 0.000 0.217 69 A C 2.435 180.135 177.584 0.194 0.000 1.181 69 A CA 1.911 54.078 52.037 0.218 0.000 0.623 69 A CB -0.866 18.183 19.000 0.080 0.000 0.818 69 A HN 0.442 nan 8.150 nan 0.000 0.443 70 A N -0.239 122.646 122.820 0.108 0.000 1.902 70 A HA -0.171 4.149 4.320 0.000 0.000 0.217 70 A C 2.135 179.759 177.584 0.067 0.000 1.181 70 A CA 1.972 54.059 52.037 0.084 0.000 0.623 70 A CB -0.472 18.560 19.000 0.053 0.000 0.818 70 A HN 0.563 nan 8.150 nan 0.000 0.443 71 K N -0.709 119.724 120.400 0.056 0.000 2.103 71 K HA -0.170 4.150 4.320 0.000 0.000 0.207 71 K C 1.234 177.842 176.600 0.014 0.000 1.048 71 K CA 1.451 57.757 56.287 0.032 0.000 0.930 71 K CB -0.074 32.443 32.500 0.028 0.000 0.716 71 K HN 0.388 nan 8.250 nan 0.000 0.444 72 Q N -0.641 119.171 119.800 0.020 0.000 2.322 72 Q HA 0.082 4.422 4.340 0.000 0.000 0.203 72 Q C 0.726 176.679 176.000 -0.077 0.000 0.923 72 Q CA 0.835 56.590 55.803 -0.081 0.000 0.949 72 Q CB 1.028 29.635 28.738 -0.219 0.000 1.039 72 Q HN 0.634 nan 8.270 nan 0.000 0.496 73 G N 0.375 109.182 108.800 0.013 0.000 2.141 73 G HA2 -0.253 3.707 3.960 0.000 0.000 0.231 73 G HA3 -0.253 3.707 3.960 0.000 0.000 0.231 73 G C 0.332 175.280 174.900 0.080 0.000 0.984 73 G CA -0.022 45.094 45.100 0.027 0.000 0.660 73 G HN 0.567 nan 8.290 nan 0.000 0.525 74 A N 0.012 122.920 122.820 0.146 0.000 2.511 74 A HA 0.577 4.898 4.320 0.000 0.000 0.242 74 A C 1.261 178.944 177.584 0.166 0.000 1.069 74 A CA 0.841 52.989 52.037 0.185 0.000 0.763 74 A CB 0.217 19.351 19.000 0.224 0.000 1.001 74 A HN 0.350 nan 8.150 nan 0.000 0.498 75 N N 0.843 119.659 118.700 0.193 0.000 2.454 75 N HA 0.163 4.903 4.740 0.000 0.000 0.177 75 N C -0.122 175.576 175.510 0.313 0.000 1.049 75 N CA 0.796 53.998 53.050 0.253 0.000 0.887 75 N CB 0.327 38.956 38.487 0.236 0.000 1.095 75 N HN 0.670 nan 8.380 nan 0.000 0.446 76 I N 1.410 122.144 120.570 0.273 0.000 2.498 76 I HA 0.340 4.510 4.170 0.000 0.000 0.290 76 I C -0.916 175.314 176.117 0.188 0.000 1.032 76 I CA -0.807 60.653 61.300 0.267 0.000 1.073 76 I CB 2.754 40.902 38.000 0.246 0.000 1.251 76 I HN -0.368 nan 8.210 nan 0.000 0.426 77 V N 4.087 124.087 119.914 0.144 0.000 2.656 77 V HA 0.457 4.577 4.120 0.000 0.000 0.307 77 V C -0.311 175.810 176.094 0.045 0.000 1.051 77 V CA -0.525 61.815 62.300 0.067 0.000 0.893 77 V CB 2.025 33.869 31.823 0.035 0.000 0.999 77 V HN 0.766 nan 8.190 nan 0.000 0.426 78 S N 4.169 119.877 115.700 0.014 0.000 2.502 78 S HA 0.771 5.241 4.470 0.000 0.000 0.304 78 S C -0.669 173.902 174.600 -0.047 0.000 1.097 78 S CA -0.483 57.719 58.200 0.003 0.000 1.045 78 S CB 0.910 64.136 63.200 0.043 0.000 1.019 78 S HN 0.553 nan 8.310 nan 0.000 0.481 79 L N 5.620 126.781 121.223 -0.103 0.000 2.454 79 L HA 0.574 4.914 4.340 0.000 0.000 0.256 79 L C -1.779 175.085 176.870 -0.011 0.000 1.136 79 L CA -1.920 52.822 54.840 -0.163 0.000 0.804 79 L CB 0.930 42.673 42.059 -0.527 0.000 1.181 79 L HN 0.507 nan 8.230 nan 0.000 0.469 80 P HA 0.124 nan 4.420 nan 0.000 0.284 80 P C -1.202 176.225 177.300 0.211 0.000 1.287 80 P CA -0.726 62.459 63.100 0.142 0.000 0.824 80 P CB 0.689 32.465 31.700 0.127 0.000 1.180 81 E N -0.218 120.086 120.200 0.174 0.000 2.452 81 E HA -0.041 4.309 4.350 0.000 0.000 0.261 81 E C -0.235 176.456 176.600 0.151 0.000 0.987 81 E CA -0.072 56.416 56.400 0.148 0.000 0.926 81 E CB -0.159 29.570 29.700 0.048 0.000 0.934 81 E HN 0.584 nan 8.360 nan 0.000 0.452 82 C N 5.625 125.034 119.300 0.181 0.000 3.899 82 C HA -0.203 4.257 4.460 0.000 0.000 0.297 82 C C 0.995 176.044 174.990 0.099 0.000 1.371 82 C CA 0.598 59.714 59.018 0.164 0.000 2.088 82 C CB -2.650 25.278 27.740 0.312 0.000 1.346 82 C HN 0.836 nan 8.230 nan 0.000 0.658 83 F N 1.466 121.461 119.950 0.076 0.000 2.558 83 F HA 0.120 4.647 4.527 0.000 0.000 0.298 83 F C 1.483 177.303 175.800 0.034 0.000 1.119 83 F CA 1.417 59.447 58.000 0.050 0.000 1.451 83 F CB -0.476 38.554 39.000 0.051 0.000 1.091 83 F HN 0.482 nan 8.300 nan 0.000 0.563 84 N N 0.697 118.909 118.700 -0.813 0.000 2.280 84 N HA 0.093 4.833 4.740 0.000 0.000 0.192 84 N C -0.411 174.909 175.510 -0.317 0.000 1.109 84 N CA 0.628 53.284 53.050 -0.656 0.000 0.855 84 N CB -0.013 37.980 38.487 -0.822 0.000 0.974 84 N HN 0.419 nan 8.380 nan 0.000 0.482 85 S N -1.801 113.711 115.700 -0.313 0.000 2.587 85 S HA 0.555 5.025 4.470 0.000 0.000 0.269 85 S C -3.399 170.932 174.600 -0.447 0.000 1.154 85 S CA -1.173 56.696 58.200 -0.552 0.000 0.824 85 S CB 1.663 64.425 63.200 -0.730 0.000 1.118 85 S HN -0.123 nan 8.310 nan 0.000 0.462 86 P HA 0.227 nan 4.420 nan 0.000 0.271 86 P C -1.299 175.882 177.300 -0.198 0.000 1.216 86 P CA -0.067 62.719 63.100 -0.523 0.000 0.776 86 P CB -0.030 31.010 31.700 -1.099 0.000 0.881 87 Y N 2.914 123.214 120.300 -0.001 0.000 2.404 87 Y HA 0.532 5.082 4.550 0.000 0.000 0.344 87 Y C 0.575 176.654 175.900 0.298 0.000 0.995 87 Y CA 0.784 59.008 58.100 0.207 0.000 1.201 87 Y CB 0.058 38.623 38.460 0.175 0.000 1.151 87 Y HN 0.672 nan 8.280 nan 0.000 0.517 88 G N 2.525 111.019 108.800 -0.509 0.000 2.384 88 G HA2 0.148 4.108 3.960 0.000 0.000 0.300 88 G HA3 0.148 4.108 3.960 0.000 0.000 0.300 88 G C 0.230 174.355 174.900 -1.292 0.000 1.582 88 G CA -0.254 44.494 45.100 -0.587 0.000 0.875 88 G HN 0.705 nan 8.290 nan 0.000 0.628 89 T N -2.516 111.481 114.554 -0.927 0.000 2.962 89 T HA -0.091 4.259 4.350 0.000 0.000 0.270 89 T C 2.227 176.641 174.700 -0.476 0.000 1.088 89 T CA 2.616 64.334 62.100 -0.637 0.000 1.127 89 T CB -0.331 68.315 68.868 -0.371 0.000 0.883 89 T HN 1.354 nan 8.240 nan 0.000 0.493 90 T N -1.990 112.222 114.554 -0.571 0.000 3.100 90 T HA 0.165 4.515 4.350 0.000 0.000 0.253 90 T C 1.310 175.819 174.700 -0.319 0.000 1.118 90 T CA -0.153 61.697 62.100 -0.416 0.000 1.058 90 T CB -0.473 68.134 68.868 -0.435 0.000 0.953 90 T HN 0.434 nan 8.240 nan 0.000 0.515 91 Y N 0.216 120.377 120.300 -0.231 0.000 2.343 91 Y HA 0.337 4.887 4.550 0.000 0.000 0.294 91 Y C 1.880 177.862 175.900 0.136 0.000 1.122 91 Y CA -0.965 57.129 58.100 -0.010 0.000 1.173 91 Y CB -0.764 37.631 38.460 -0.109 0.000 1.077 91 Y HN 0.113 nan 8.280 nan 0.000 0.542 92 F N 0.410 120.501 119.950 0.234 0.000 2.087 92 F HA -0.168 4.359 4.527 0.000 0.000 0.299 92 F C -0.429 175.457 175.800 0.143 0.000 1.100 92 F CA 1.078 59.179 58.000 0.168 0.000 1.226 92 F CB -2.466 36.580 39.000 0.078 0.000 0.983 92 F HN 0.084 nan 8.300 nan 0.000 0.479 93 P HA -0.111 nan 4.420 nan 0.000 0.218 93 P C 1.006 178.375 177.300 0.116 0.000 1.149 93 P CA 1.721 64.910 63.100 0.148 0.000 0.817 93 P CB -0.002 31.742 31.700 0.074 0.000 0.785 94 D N -2.471 118.001 120.400 0.121 0.000 2.271 94 D HA -0.013 4.627 4.640 0.000 0.000 0.206 94 D C 1.314 177.566 176.300 -0.080 0.000 0.967 94 D CA 0.944 54.938 54.000 -0.011 0.000 0.867 94 D CB -0.176 40.577 40.800 -0.078 0.000 0.960 94 D HN 0.295 nan 8.370 nan 0.000 0.509 95 Y N 1.375 121.737 120.300 0.103 0.000 2.462 95 Y HA 0.299 4.849 4.550 0.000 0.000 0.261 95 Y C 1.298 177.246 175.900 0.081 0.000 1.146 95 Y CA -0.423 57.726 58.100 0.082 0.000 1.283 95 Y CB 0.138 38.651 38.460 0.088 0.000 1.090 95 Y HN -0.192 nan 8.280 nan 0.000 0.526 96 A N 1.194 124.152 122.820 0.229 0.000 2.520 96 A HA 0.199 4.519 4.320 0.000 0.000 0.235 96 A C 0.107 177.757 177.584 0.111 0.000 1.065 96 A CA 0.177 52.311 52.037 0.161 0.000 0.764 96 A CB 0.044 19.127 19.000 0.138 0.000 1.002 96 A HN 0.455 nan 8.150 nan 0.000 0.502 97 E N 0.583 120.843 120.200 0.100 0.000 2.369 97 E HA 0.341 4.692 4.350 0.000 0.000 0.270 97 E C -0.878 175.771 176.600 0.082 0.000 0.909 97 E CA -0.963 55.485 56.400 0.080 0.000 0.775 97 E CB 1.892 31.638 29.700 0.077 0.000 1.270 97 E HN 0.656 nan 8.360 nan 0.000 0.445 98 K N 1.055 121.496 120.400 0.069 0.000 2.168 98 K HA 0.384 4.704 4.320 0.000 0.000 0.258 98 K C -0.217 176.427 176.600 0.073 0.000 1.010 98 K CA -0.091 56.237 56.287 0.068 0.000 0.929 98 K CB 0.633 33.166 32.500 0.055 0.000 0.998 98 K HN 0.364 nan 8.250 nan 0.000 0.479 99 I N 3.778 124.390 120.570 0.070 0.000 2.382 99 I HA 0.198 4.368 4.170 0.000 0.000 0.285 99 I C -1.762 174.397 176.117 0.069 0.000 1.007 99 I CA -2.096 59.254 61.300 0.083 0.000 1.142 99 I CB 1.497 39.547 38.000 0.083 0.000 1.289 99 I HN 0.474 nan 8.210 nan 0.000 0.453 100 P HA 0.492 nan 4.420 nan 0.000 0.275 100 P C -0.264 177.077 177.300 0.067 0.000 1.228 100 P CA -0.001 63.151 63.100 0.087 0.000 0.786 100 P CB 1.835 33.580 31.700 0.074 0.000 0.927 101 G N -0.082 108.759 108.800 0.068 0.000 2.706 101 G HA2 0.138 4.098 3.960 0.000 0.000 0.307 101 G HA3 0.138 4.098 3.960 0.000 0.000 0.307 101 G C 0.419 175.345 174.900 0.044 0.000 1.307 101 G CA -0.181 44.950 45.100 0.052 0.000 0.790 101 G HN 0.496 nan 8.290 nan 0.000 0.503 102 E N -0.185 120.039 120.200 0.040 0.000 2.049 102 E HA -0.172 4.178 4.350 0.000 0.000 0.198 102 E C 2.274 178.896 176.600 0.038 0.000 1.007 102 E CA 2.161 58.581 56.400 0.032 0.000 0.809 102 E CB -0.179 29.541 29.700 0.033 0.000 0.749 102 E HN 0.309 nan 8.360 nan 0.000 0.450 103 S N -0.212 115.522 115.700 0.056 0.000 2.357 103 S HA -0.136 4.334 4.470 0.000 0.000 0.221 103 S C 2.172 176.830 174.600 0.096 0.000 1.031 103 S CA 1.640 59.892 58.200 0.087 0.000 0.982 103 S CB -0.450 62.792 63.200 0.071 0.000 0.853 103 S HN 0.602 nan 8.310 nan 0.000 0.458 104 T N 0.393 115.003 114.554 0.093 0.000 2.951 104 T HA -0.024 4.326 4.350 0.000 0.000 0.268 104 T C 1.708 176.316 174.700 -0.154 0.000 1.073 104 T CA 0.669 62.808 62.100 0.065 0.000 1.134 104 T CB -0.245 68.776 68.868 0.255 0.000 0.884 104 T HN 0.144 nan 8.240 nan 0.000 0.479 105 Q N 1.424 121.181 119.800 -0.072 0.000 2.079 105 Q HA 0.015 4.355 4.340 0.000 0.000 0.200 105 Q C 2.382 178.296 176.000 -0.143 0.000 0.974 105 Q CA 1.302 57.042 55.803 -0.105 0.000 0.840 105 Q CB -0.254 28.461 28.738 -0.038 0.000 0.898 105 Q HN 0.612 nan 8.270 nan 0.000 0.430 106 K N 0.394 120.741 120.400 -0.087 0.000 2.057 106 K HA -0.069 4.251 4.320 0.000 0.000 0.207 106 K C 2.316 178.829 176.600 -0.145 0.000 1.049 106 K CA 0.810 57.053 56.287 -0.074 0.000 0.931 106 K CB -0.153 32.348 32.500 0.002 0.000 0.714 106 K HN 0.141 nan 8.250 nan 0.000 0.440 107 L N 0.443 121.543 121.223 -0.206 0.000 2.046 107 L HA -0.199 4.141 4.340 0.000 0.000 0.208 107 L C 2.707 179.228 176.870 -0.582 0.000 1.077 107 L CA 1.038 55.689 54.840 -0.316 0.000 0.747 107 L CB -0.542 41.364 42.059 -0.254 0.000 0.896 107 L HN 0.207 nan 8.230 nan 0.000 0.432 108 S N -0.083 115.053 115.700 -0.939 0.000 2.359 108 S HA -0.243 4.227 4.470 0.000 0.000 0.224 108 S C 1.853 176.261 174.600 -0.320 0.000 1.035 108 S CA 1.795 59.518 58.200 -0.795 0.000 1.018 108 S CB -0.138 62.705 63.200 -0.595 0.000 0.876 108 S HN 0.447 nan 8.310 nan 0.000 0.448 109 E N -0.161 119.898 120.200 -0.235 0.000 2.051 109 E HA -0.104 4.246 4.350 0.000 0.000 0.192 109 E C 2.122 178.658 176.600 -0.107 0.000 0.991 109 E CA 1.361 57.683 56.400 -0.130 0.000 0.799 109 E CB -0.332 29.311 29.700 -0.095 0.000 0.748 109 E HN 0.409 nan 8.360 nan 0.000 0.449 110 V N 0.626 120.470 119.914 -0.116 0.000 2.548 110 V HA -0.137 3.983 4.120 0.000 0.000 0.249 110 V C 2.035 178.086 176.094 -0.071 0.000 1.055 110 V CA 1.655 63.908 62.300 -0.078 0.000 1.065 110 V CB -0.143 31.640 31.823 -0.067 0.000 0.681 110 V HN 0.319 nan 8.190 nan 0.000 0.462 111 A N -0.492 122.272 122.820 -0.092 0.000 1.902 111 A HA -0.234 4.086 4.320 0.000 0.000 0.217 111 A C 2.255 179.797 177.584 -0.070 0.000 1.181 111 A CA 2.082 54.080 52.037 -0.064 0.000 0.623 111 A CB -0.528 18.454 19.000 -0.029 0.000 0.818 111 A HN 0.556 nan 8.150 nan 0.000 0.443 112 K N -0.368 119.987 120.400 -0.074 0.000 1.991 112 K HA -0.185 4.135 4.320 0.000 0.000 0.212 112 K C 2.021 178.591 176.600 -0.050 0.000 1.049 112 K CA 1.946 58.195 56.287 -0.062 0.000 0.932 112 K CB -0.202 32.263 32.500 -0.059 0.000 0.717 112 K HN 0.617 nan 8.250 nan 0.000 0.441 113 E N -0.289 119.883 120.200 -0.045 0.000 2.204 113 E HA -0.083 4.267 4.350 0.000 0.000 0.194 113 E C 1.659 178.245 176.600 -0.024 0.000 0.989 113 E CA 0.918 57.299 56.400 -0.032 0.000 0.824 113 E CB 0.186 29.869 29.700 -0.029 0.000 0.756 113 E HN 0.156 nan 8.360 nan 0.000 0.477 114 S N 0.106 115.791 115.700 -0.025 0.000 2.548 114 S HA 0.005 4.475 4.470 0.000 0.000 0.215 114 S C 0.698 175.291 174.600 -0.011 0.000 0.976 114 S CA -0.004 58.189 58.200 -0.011 0.000 0.908 114 S CB 0.533 63.730 63.200 -0.004 0.000 0.781 114 S HN 0.123 nan 8.310 nan 0.000 0.519 115 S N 1.155 116.834 115.700 -0.034 0.000 3.631 115 S HA -0.175 4.295 4.470 0.000 0.000 0.366 115 S C -0.012 174.556 174.600 -0.053 0.000 0.993 115 S CA 0.665 58.835 58.200 -0.051 0.000 1.167 115 S CB -1.883 61.303 63.200 -0.024 0.000 0.909 115 S HN 0.652 nan 8.310 nan 0.000 0.478 116 I N -2.404 118.121 120.570 -0.074 0.000 3.108 116 I HA 0.754 4.924 4.170 0.000 0.000 0.312 116 I C -0.463 175.558 176.117 -0.160 0.000 1.095 116 I CA -1.600 59.682 61.300 -0.030 0.000 1.000 116 I CB 1.212 39.246 38.000 0.057 0.000 1.229 116 I HN 0.003 nan 8.210 nan 0.000 0.454 117 Y N 2.741 123.084 120.300 0.071 0.000 2.365 117 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 117 Y C -0.361 175.550 175.900 0.018 0.000 1.016 117 Y CA -0.375 57.748 58.100 0.038 0.000 1.196 117 Y CB 1.391 39.926 38.460 0.124 0.000 1.167 117 Y HN 0.352 nan 8.280 nan 0.000 0.509 118 L N 5.943 127.215 121.223 0.082 0.000 2.316 118 L HA 0.534 4.874 4.340 0.000 0.000 0.280 118 L C -0.980 175.901 176.870 0.019 0.000 1.006 118 L CA -0.701 54.175 54.840 0.062 0.000 0.836 118 L CB 0.552 42.650 42.059 0.065 0.000 1.221 118 L HN 0.511 nan 8.230 nan 0.000 0.418 119 I N 5.217 125.790 120.570 0.005 0.000 2.322 119 I HA 0.234 4.404 4.170 0.000 0.000 0.292 119 I C 1.317 177.439 176.117 0.009 0.000 1.060 119 I CA -0.072 61.218 61.300 -0.016 0.000 1.309 119 I CB 1.128 39.152 38.000 0.041 0.000 1.415 119 I HN 0.859 nan 8.210 nan 0.000 0.492 120 G N 4.840 113.674 108.800 0.056 0.000 3.397 120 G HA2 0.334 4.294 3.960 0.000 0.000 0.248 120 G HA3 0.334 4.294 3.960 0.000 0.000 0.248 120 G C 1.044 176.028 174.900 0.140 0.000 1.284 120 G CA 0.305 45.459 45.100 0.090 0.000 1.570 120 G HN 0.986 nan 8.290 nan 0.000 0.587 121 G N 0.322 109.169 108.800 0.078 0.000 2.652 121 G HA2 -0.133 3.827 3.960 0.000 0.000 0.318 121 G HA3 -0.133 3.827 3.960 0.000 0.000 0.318 121 G C 0.552 175.608 174.900 0.260 0.000 1.295 121 G CA 1.124 46.337 45.100 0.188 0.000 0.999 121 G HN 1.891 nan 8.290 nan 0.000 0.548 122 S N -0.656 115.243 115.700 0.332 0.000 2.627 122 S HA 0.790 5.260 4.470 0.000 0.000 0.283 122 S C -0.424 174.318 174.600 0.237 0.000 1.127 122 S CA -0.018 58.339 58.200 0.262 0.000 0.863 122 S CB 2.285 65.602 63.200 0.196 0.000 1.121 122 S HN 2.048 nan 8.310 nan 0.000 0.479 123 I N -2.210 118.452 120.570 0.153 0.000 2.969 123 I HA 0.717 4.887 4.170 0.000 0.000 0.307 123 I C -3.076 173.088 176.117 0.078 0.000 1.149 123 I CA -3.091 58.248 61.300 0.064 0.000 1.008 123 I CB 2.578 40.589 38.000 0.019 0.000 1.232 123 I HN 0.378 nan 8.210 nan 0.000 0.435 124 P HA 0.145 nan 4.420 nan 0.000 0.276 124 P C -1.200 176.160 177.300 0.099 0.000 1.243 124 P CA 0.336 63.476 63.100 0.068 0.000 0.768 124 P CB 0.873 32.677 31.700 0.174 0.000 0.856 125 E N 2.289 122.554 120.200 0.107 0.000 2.187 125 E HA 0.275 4.625 4.350 0.000 0.000 0.268 125 E C -1.025 175.675 176.600 0.166 0.000 0.896 125 E CA -0.701 55.783 56.400 0.140 0.000 0.766 125 E CB 1.262 31.053 29.700 0.151 0.000 1.142 125 E HN 0.243 nan 8.360 nan 0.000 0.408 126 E N 3.152 123.433 120.200 0.135 0.000 2.191 126 E HA 0.282 4.632 4.350 0.000 0.000 0.278 126 E C -1.621 175.067 176.600 0.145 0.000 0.972 126 E CA -0.464 56.009 56.400 0.122 0.000 0.804 126 E CB 1.236 30.984 29.700 0.080 0.000 1.110 126 E HN 0.386 nan 8.360 nan 0.000 0.394 127 D N 3.148 123.657 120.400 0.182 0.000 2.861 127 D HA 0.320 4.961 4.640 0.000 0.000 0.216 127 D C -1.006 175.382 176.300 0.146 0.000 1.323 127 D CA 0.283 54.380 54.000 0.162 0.000 0.917 127 D CB 1.178 42.085 40.800 0.178 0.000 1.582 127 D HN 0.678 nan 8.370 nan 0.000 0.576 128 A N 2.661 125.532 122.820 0.084 0.000 2.745 128 A HA 0.118 4.438 4.320 0.000 0.000 0.296 128 A C 1.500 179.112 177.584 0.047 0.000 1.500 128 A CA 1.968 54.042 52.037 0.062 0.000 0.766 128 A CB -2.113 16.927 19.000 0.067 0.000 1.030 128 A HN 1.952 nan 8.150 nan 0.000 0.489 129 G N -2.154 106.666 108.800 0.034 0.000 2.179 129 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 129 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 129 G C 0.104 174.992 174.900 -0.020 0.000 0.977 129 G CA 1.284 46.389 45.100 0.009 0.000 0.641 129 G HN 1.198 nan 8.290 nan 0.000 0.533 130 K N -0.591 119.793 120.400 -0.027 0.000 2.281 130 K HA 0.811 5.131 4.320 0.000 0.000 0.242 130 K C -0.169 176.289 176.600 -0.237 0.000 0.971 130 K CA -0.876 55.309 56.287 -0.171 0.000 0.834 130 K CB 1.810 34.159 32.500 -0.251 0.000 1.181 130 K HN 0.105 nan 8.250 nan 0.000 0.435 131 L N 2.385 123.366 121.223 -0.403 0.000 2.346 131 L HA 0.540 4.880 4.340 0.000 0.000 0.276 131 L C -1.146 175.387 176.870 -0.562 0.000 1.006 131 L CA -0.918 53.749 54.840 -0.288 0.000 0.817 131 L CB 0.855 42.843 42.059 -0.117 0.000 1.272 131 L HN 0.563 nan 8.230 nan 0.000 0.421 132 Y N 0.419 120.683 120.300 -0.060 0.000 2.605 132 Y HA 0.364 4.914 4.550 0.000 0.000 0.343 132 Y C 0.014 175.843 175.900 -0.119 0.000 1.036 132 Y CA -0.998 57.051 58.100 -0.085 0.000 1.065 132 Y CB 1.547 39.968 38.460 -0.065 0.000 1.288 132 Y HN 0.424 nan 8.280 nan 0.000 0.481 133 N N 1.032 119.767 118.700 0.058 0.000 2.485 133 N HA 0.291 5.031 4.740 0.000 0.000 0.243 133 N C -1.621 173.937 175.510 0.080 0.000 0.987 133 N CA -0.042 53.014 53.050 0.011 0.000 0.940 133 N CB 0.802 39.289 38.487 -0.000 0.000 1.122 133 N HN 0.680 nan 8.380 nan 0.000 0.509 134 T N 2.502 117.111 114.554 0.093 0.000 2.841 134 T HA 0.252 4.602 4.350 0.000 0.000 0.285 134 T C -0.593 174.183 174.700 0.127 0.000 0.991 134 T CA -0.454 61.697 62.100 0.086 0.000 0.966 134 T CB 0.916 69.820 68.868 0.060 0.000 0.962 134 T HN 0.533 nan 8.240 nan 0.000 0.438 135 C N 5.277 124.661 119.300 0.140 0.000 2.239 135 C HA 0.706 5.167 4.460 0.000 0.000 0.325 135 C C 0.666 175.697 174.990 0.069 0.000 1.231 135 C CA -0.595 58.509 59.018 0.144 0.000 1.652 135 C CB -1.705 26.137 27.740 0.171 0.000 2.284 135 C HN 0.939 nan 8.230 nan 0.000 0.499 136 S N 5.383 121.114 115.700 0.052 0.000 2.489 136 S HA 0.780 5.250 4.470 0.000 0.000 0.291 136 S C -0.777 173.671 174.600 -0.253 0.000 1.151 136 S CA -0.614 57.514 58.200 -0.120 0.000 1.082 136 S CB 1.422 64.605 63.200 -0.029 0.000 1.019 136 S HN 0.709 nan 8.310 nan 0.000 0.492 137 V N 3.355 122.952 119.914 -0.529 0.000 2.495 137 V HA 0.569 4.689 4.120 0.000 0.000 0.298 137 V C -1.124 174.492 176.094 -0.797 0.000 1.031 137 V CA -0.648 61.320 62.300 -0.553 0.000 0.871 137 V CB 0.796 32.196 31.823 -0.705 0.000 0.988 137 V HN 0.881 nan 8.190 nan 0.000 0.432 138 F N 1.894 121.729 119.950 -0.192 0.000 2.495 138 F HA 0.777 5.304 4.527 0.000 0.000 0.327 138 F C 0.904 176.594 175.800 -0.183 0.000 1.103 138 F CA -0.454 57.459 58.000 -0.146 0.000 0.949 138 F CB 1.956 40.896 39.000 -0.101 0.000 1.142 138 F HN 0.615 nan 8.300 nan 0.000 0.457 139 G N 1.612 110.385 108.800 -0.045 0.000 2.547 139 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 139 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 139 G C -2.022 172.690 174.900 -0.313 0.000 1.211 139 G CA -1.493 43.433 45.100 -0.290 0.000 0.950 139 G HN 0.397 nan 8.290 nan 0.000 0.504 140 P HA -0.059 nan 4.420 nan 0.000 0.226 140 P C 0.730 177.937 177.300 -0.155 0.000 1.146 140 P CA 1.194 64.111 63.100 -0.306 0.000 0.773 140 P CB 0.185 31.686 31.700 -0.331 0.000 0.772 141 D N -2.011 118.314 120.400 -0.124 0.000 2.349 141 D HA 0.106 4.746 4.640 0.000 0.000 0.214 141 D C 1.401 177.682 176.300 -0.032 0.000 1.063 141 D CA 0.345 54.308 54.000 -0.062 0.000 0.847 141 D CB -0.678 40.096 40.800 -0.044 0.000 0.933 141 D HN 0.197 nan 8.370 nan 0.000 0.513 142 G N 0.163 108.950 108.800 -0.021 0.000 2.176 142 G HA2 -0.282 3.678 3.960 0.000 0.000 0.253 142 G HA3 -0.282 3.678 3.960 0.000 0.000 0.253 142 G C 0.299 175.288 174.900 0.148 0.000 0.979 142 G CA 0.356 45.471 45.100 0.026 0.000 0.641 142 G HN 0.613 nan 8.290 nan 0.000 0.530 143 S N -0.219 115.546 115.700 0.108 0.000 2.565 143 S HA 0.540 5.010 4.470 0.000 0.000 0.276 143 S C 0.551 175.224 174.600 0.122 0.000 1.326 143 S CA -0.368 57.899 58.200 0.112 0.000 1.045 143 S CB 0.775 63.996 63.200 0.036 0.000 0.918 143 S HN 1.187 nan 8.310 nan 0.000 0.505 144 L N 6.340 127.597 121.223 0.057 0.000 2.477 144 L HA 0.252 4.592 4.340 0.000 0.000 0.272 144 L C 0.599 177.352 176.870 -0.195 0.000 1.157 144 L CA 0.591 55.263 54.840 -0.281 0.000 0.889 144 L CB 0.114 42.032 42.059 -0.235 0.000 1.158 144 L HN 0.856 nan 8.230 nan 0.000 0.473 145 L N 5.011 126.074 121.223 -0.266 0.000 2.316 145 L HA 0.310 4.650 4.340 0.000 0.000 0.207 145 L C 0.210 177.020 176.870 -0.100 0.000 1.070 145 L CA 0.204 54.965 54.840 -0.131 0.000 0.820 145 L CB 0.200 42.186 42.059 -0.122 0.000 0.992 145 L HN 0.520 nan 8.230 nan 0.000 0.466 146 V N -0.023 119.785 119.914 -0.177 0.000 3.236 146 V HA 0.306 4.427 4.120 0.000 0.000 0.287 146 V C -1.887 174.127 176.094 -0.133 0.000 1.491 146 V CA -0.816 61.431 62.300 -0.088 0.000 1.037 146 V CB 2.500 34.337 31.823 0.023 0.000 1.160 146 V HN 0.333 nan 8.190 nan 0.000 0.453 147 K N 4.223 124.585 120.400 -0.064 0.000 2.507 147 K HA 0.551 4.872 4.320 0.000 0.000 0.252 147 K C -1.485 175.127 176.600 0.020 0.000 0.943 147 K CA -0.727 55.530 56.287 -0.051 0.000 0.808 147 K CB 1.643 34.093 32.500 -0.084 0.000 1.142 147 K HN 0.874 nan 8.250 nan 0.000 0.426 148 H N 4.653 123.707 119.070 -0.027 0.000 2.597 148 H HA 0.284 4.840 4.556 0.000 0.000 0.303 148 H C -0.950 174.380 175.328 0.003 0.000 1.057 148 H CA -0.694 55.356 56.048 0.003 0.000 1.261 148 H CB 0.873 30.661 29.762 0.044 0.000 1.397 148 H HN 0.597 nan 8.280 nan 0.000 0.461 149 R N 4.308 124.541 120.500 -0.446 0.000 2.265 149 R HA 0.092 4.432 4.340 0.000 0.000 0.314 149 R C 0.088 176.102 176.300 -0.477 0.000 1.053 149 R CA -0.574 55.331 56.100 -0.325 0.000 0.931 149 R CB 1.406 31.529 30.300 -0.295 0.000 1.024 149 R HN 0.527 nan 8.270 nan 0.000 0.457 150 K N 2.994 123.305 120.400 -0.148 0.000 2.511 150 K HA -0.138 4.182 4.320 0.000 0.000 0.277 150 K C 0.654 177.220 176.600 -0.057 0.000 1.025 150 K CA 0.363 56.661 56.287 0.018 0.000 1.112 150 K CB 0.400 32.986 32.500 0.144 0.000 0.859 150 K HN 0.584 nan 8.250 nan 0.000 0.485 151 I N 2.987 123.528 120.570 -0.048 0.000 2.494 151 I HA -0.107 4.063 4.170 0.000 0.000 0.250 151 I C 0.176 176.053 176.117 -0.400 0.000 1.112 151 I CA 0.471 61.597 61.300 -0.290 0.000 1.438 151 I CB 0.009 37.762 38.000 -0.411 0.000 1.111 151 I HN 0.601 nan 8.210 nan 0.000 0.431 152 H N 1.242 120.305 119.070 -0.010 0.000 2.638 152 H HA 0.465 5.021 4.556 0.000 0.000 0.303 152 H C -0.570 174.926 175.328 0.280 0.000 1.034 152 H CA -0.487 55.561 56.048 0.000 0.000 1.225 152 H CB 0.712 30.271 29.762 -0.339 0.000 1.394 152 H HN -0.006 nan 8.280 nan 0.000 0.477 153 L N 2.281 123.670 121.223 0.277 0.000 2.436 153 L HA 0.104 4.445 4.340 0.000 0.000 0.265 153 L C 0.231 177.192 176.870 0.150 0.000 1.168 153 L CA -0.568 54.410 54.840 0.230 0.000 0.815 153 L CB 0.446 42.583 42.059 0.130 0.000 1.109 153 L HN 0.528 nan 8.230 nan 0.000 0.462 154 F N 2.619 122.501 119.950 -0.114 0.000 2.566 154 F HA 0.190 4.717 4.527 0.000 0.000 0.349 154 F C -0.370 175.303 175.800 -0.211 0.000 1.245 154 F CA -0.877 56.837 58.000 -0.475 0.000 1.169 154 F CB -0.437 38.413 39.000 -0.250 0.000 1.470 154 F HN 0.305 nan 8.300 nan 0.000 0.634 155 D N 7.663 127.803 120.400 -0.434 0.000 2.446 155 D HA 0.318 4.958 4.640 0.000 0.000 0.251 155 D C -0.154 176.001 176.300 -0.243 0.000 1.137 155 D CA 0.083 53.934 54.000 -0.249 0.000 0.890 155 D CB 1.072 41.835 40.800 -0.061 0.000 1.071 155 D HN 0.540 nan 8.370 nan 0.000 0.528 156 I N -1.966 118.411 120.570 -0.320 0.000 3.074 156 I HA 0.725 4.895 4.170 0.000 0.000 0.310 156 I C -1.284 174.778 176.117 -0.093 0.000 1.153 156 I CA -0.859 60.354 61.300 -0.144 0.000 0.993 156 I CB 3.203 41.148 38.000 -0.091 0.000 1.237 156 I HN -0.204 nan 8.210 nan 0.000 0.443 157 D N 3.359 123.746 120.400 -0.021 0.000 2.323 157 D HA 0.363 5.003 4.640 0.000 0.000 0.242 157 D C -1.538 174.773 176.300 0.018 0.000 1.347 157 D CA -0.079 53.917 54.000 -0.007 0.000 0.988 157 D CB 2.018 42.810 40.800 -0.013 0.000 1.314 157 D HN 0.418 nan 8.370 nan 0.000 0.564 158 V N 5.071 125.003 119.914 0.030 0.000 2.318 158 V HA 0.392 4.512 4.120 0.000 0.000 0.271 158 V C -1.972 174.139 176.094 0.028 0.000 1.030 158 V CA -1.628 60.694 62.300 0.037 0.000 0.844 158 V CB 1.175 33.029 31.823 0.052 0.000 1.015 158 V HN 0.384 nan 8.190 nan 0.000 0.460 159 P HA 0.169 nan 4.420 nan 0.000 0.261 159 P C 1.084 178.394 177.300 0.016 0.000 1.183 159 P CA 1.273 64.381 63.100 0.014 0.000 0.761 159 P CB 0.590 32.297 31.700 0.011 0.000 0.785 160 G N 2.656 111.465 108.800 0.015 0.000 2.179 160 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 160 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 160 G C 0.819 175.731 174.900 0.021 0.000 0.977 160 G CA 0.666 45.775 45.100 0.015 0.000 0.641 160 G HN 0.553 nan 8.290 nan 0.000 0.533 161 K N -1.654 118.763 120.400 0.028 0.000 2.625 161 K HA 0.561 4.881 4.320 0.000 0.000 0.202 161 K C -0.201 176.434 176.600 0.058 0.000 1.412 161 K CA 0.594 56.902 56.287 0.035 0.000 0.989 161 K CB 0.981 33.498 32.500 0.028 0.000 1.682 161 K HN 0.544 nan 8.250 nan 0.000 0.496 162 I N 1.185 121.798 120.570 0.072 0.000 2.715 162 I HA 0.177 4.347 4.170 0.000 0.000 0.288 162 I C -2.124 174.047 176.117 0.090 0.000 1.371 162 I CA 0.067 61.438 61.300 0.119 0.000 1.056 162 I CB 2.344 40.454 38.000 0.184 0.000 1.339 162 I HN -0.010 nan 8.210 nan 0.000 0.425 163 T N 7.623 122.227 114.554 0.084 0.000 2.812 163 T HA 0.653 5.003 4.350 0.000 0.000 0.282 163 T C -1.287 173.432 174.700 0.031 0.000 0.990 163 T CA -0.258 61.853 62.100 0.018 0.000 0.960 163 T CB 0.782 69.638 68.868 -0.019 0.000 0.948 163 T HN 0.379 nan 8.240 nan 0.000 0.438 164 F N 2.285 122.083 119.950 -0.252 0.000 2.581 164 F HA 0.537 5.064 4.527 0.000 0.000 0.311 164 F C -0.640 174.940 175.800 -0.367 0.000 1.113 164 F CA -0.713 57.086 58.000 -0.335 0.000 0.935 164 F CB 2.290 40.941 39.000 -0.582 0.000 1.232 164 F HN 0.369 nan 8.300 nan 0.000 0.445 165 Q N 3.893 123.521 119.800 -0.287 0.000 3.064 165 Q HA 0.191 4.531 4.340 0.000 0.000 0.258 165 Q C 0.500 176.471 176.000 -0.048 0.000 0.972 165 Q CA -0.038 55.682 55.803 -0.138 0.000 0.761 165 Q CB 0.979 29.619 28.738 -0.162 0.000 1.281 165 Q HN 0.808 nan 8.270 nan 0.000 0.455 166 E N 0.131 120.460 120.200 0.215 0.000 2.160 166 E HA -0.180 4.170 4.350 0.000 0.000 0.195 166 E C 1.014 177.700 176.600 0.143 0.000 0.991 166 E CA 1.532 58.133 56.400 0.335 0.000 0.810 166 E CB 0.303 30.263 29.700 0.433 0.000 0.742 166 E HN 0.663 nan 8.360 nan 0.000 0.466 167 S N -0.096 115.644 115.700 0.066 0.000 2.547 167 S HA -0.063 4.407 4.470 0.000 0.000 0.235 167 S C 1.534 176.127 174.600 -0.010 0.000 0.980 167 S CA 0.435 58.646 58.200 0.018 0.000 0.941 167 S CB -0.045 63.161 63.200 0.011 0.000 0.763 167 S HN 0.180 nan 8.310 nan 0.000 0.532 168 K N 0.533 120.918 120.400 -0.025 0.000 2.074 168 K HA -0.076 4.244 4.320 0.000 0.000 0.209 168 K C 1.622 178.204 176.600 -0.031 0.000 1.048 168 K CA 1.863 58.119 56.287 -0.051 0.000 0.926 168 K CB -0.180 32.259 32.500 -0.101 0.000 0.713 168 K HN 0.422 nan 8.250 nan 0.000 0.444 169 T N -0.484 114.076 114.554 0.009 0.000 2.980 169 T HA 0.241 4.591 4.350 0.000 0.000 0.252 169 T C 0.219 174.914 174.700 -0.009 0.000 0.962 169 T CA -0.254 61.861 62.100 0.026 0.000 0.932 169 T CB 0.591 69.523 68.868 0.107 0.000 1.188 169 T HN -0.086 nan 8.240 nan 0.000 0.500 170 L N 1.444 122.656 121.223 -0.019 0.000 2.375 170 L HA 0.609 4.949 4.340 0.000 0.000 0.268 170 L C -0.139 176.637 176.870 -0.156 0.000 1.058 170 L CA -0.606 54.155 54.840 -0.131 0.000 0.803 170 L CB 1.522 43.493 42.059 -0.147 0.000 1.212 170 L HN 0.028 nan 8.230 nan 0.000 0.451 171 S N 1.044 116.567 115.700 -0.295 0.000 2.537 171 S HA 0.548 5.018 4.470 0.000 0.000 0.301 171 S C -2.470 172.087 174.600 -0.071 0.000 1.092 171 S CA -1.114 56.941 58.200 -0.242 0.000 1.048 171 S CB 1.989 64.930 63.200 -0.431 0.000 1.053 171 S HN 0.398 nan 8.310 nan 0.000 0.501 172 P HA 0.293 nan 4.420 nan 0.000 0.277 172 P C 0.002 177.354 177.300 0.088 0.000 1.240 172 P CA -0.296 62.824 63.100 0.033 0.000 0.798 172 P CB 0.367 32.041 31.700 -0.044 0.000 0.979 173 G N 1.054 109.837 108.800 -0.028 0.000 2.572 173 G HA2 0.366 4.326 3.960 0.000 0.000 0.261 173 G HA3 0.366 4.326 3.960 0.000 0.000 0.261 173 G C -0.257 174.526 174.900 -0.194 0.000 1.197 173 G CA -0.450 44.560 45.100 -0.150 0.000 0.870 173 G HN 0.593 nan 8.290 nan 0.000 0.548 174 D N -2.212 118.067 120.400 -0.202 0.000 2.692 174 D HA 0.204 4.844 4.640 0.000 0.000 0.290 174 D C 0.190 176.361 176.300 -0.215 0.000 1.455 174 D CA -0.233 53.647 54.000 -0.200 0.000 0.796 174 D CB 0.050 40.777 40.800 -0.121 0.000 1.131 174 D HN 0.416 nan 8.370 nan 0.000 0.467 175 S N -1.013 114.540 115.700 -0.244 0.000 2.546 175 S HA 0.672 5.142 4.470 0.000 0.000 0.274 175 S C -0.635 173.876 174.600 -0.147 0.000 1.121 175 S CA -0.973 57.129 58.200 -0.165 0.000 0.887 175 S CB 0.891 64.069 63.200 -0.037 0.000 1.094 175 S HN -0.025 nan 8.310 nan 0.000 0.474 176 F N 1.633 121.656 119.950 0.122 0.000 2.418 176 F HA 0.526 5.053 4.527 0.000 0.000 0.341 176 F C 1.016 177.004 175.800 0.314 0.000 1.120 176 F CA 0.041 58.178 58.000 0.228 0.000 1.232 176 F CB 1.063 40.133 39.000 0.116 0.000 1.175 176 F HN 0.591 nan 8.300 nan 0.000 0.569 177 S N 0.790 116.859 115.700 0.615 0.000 2.707 177 S HA 0.584 5.054 4.470 0.000 0.000 0.303 177 S C -0.386 174.270 174.600 0.094 0.000 1.132 177 S CA -0.905 57.489 58.200 0.324 0.000 1.046 177 S CB 1.407 64.807 63.200 0.333 0.000 1.004 177 S HN 0.726 nan 8.310 nan 0.000 0.483 178 T N 0.263 114.867 114.554 0.084 0.000 2.901 178 T HA 0.899 5.249 4.350 0.000 0.000 0.293 178 T C -0.801 173.955 174.700 0.094 0.000 1.084 178 T CA -0.921 61.146 62.100 -0.055 0.000 1.008 178 T CB 1.330 70.146 68.868 -0.086 0.000 1.170 178 T HN 0.555 nan 8.240 nan 0.000 0.509 179 F N -1.146 118.726 119.950 -0.129 0.000 2.645 179 F HA 0.795 5.322 4.527 0.000 0.000 0.310 179 F C -1.519 174.192 175.800 -0.150 0.000 1.102 179 F CA -1.142 56.794 58.000 -0.106 0.000 0.952 179 F CB 1.288 40.238 39.000 -0.083 0.000 1.326 179 F HN 0.407 nan 8.300 nan 0.000 0.456 180 D N 1.374 121.751 120.400 -0.037 0.000 2.163 180 D HA 0.489 5.129 4.640 0.000 0.000 0.248 180 D C -0.304 175.855 176.300 -0.236 0.000 1.035 180 D CA 0.058 53.948 54.000 -0.184 0.000 0.872 180 D CB 2.226 42.975 40.800 -0.086 0.000 1.183 180 D HN 0.852 nan 8.370 nan 0.000 0.445 181 T N -2.121 112.166 114.554 -0.445 0.000 2.907 181 T HA 0.488 4.838 4.350 0.000 0.000 0.290 181 T C -2.215 172.182 174.700 -0.506 0.000 1.066 181 T CA -1.742 59.965 62.100 -0.655 0.000 1.012 181 T CB 1.840 70.160 68.868 -0.913 0.000 1.184 181 T HN -0.107 nan 8.240 nan 0.000 0.522 182 P HA 0.065 nan 4.420 nan 0.000 0.228 182 P C 0.225 177.186 177.300 -0.565 0.000 1.151 182 P CA 0.781 63.534 63.100 -0.579 0.000 0.770 182 P CB -0.209 31.111 31.700 -0.632 0.000 0.786 183 Y N -0.918 119.243 120.300 -0.231 0.000 2.396 183 Y HA 0.189 4.739 4.550 0.000 0.000 0.292 183 Y C 1.651 177.452 175.900 -0.165 0.000 1.128 183 Y CA -0.258 57.731 58.100 -0.185 0.000 1.194 183 Y CB -0.613 37.645 38.460 -0.336 0.000 1.124 183 Y HN 0.080 nan 8.280 nan 0.000 0.543 184 C N -1.875 117.340 119.300 -0.142 0.000 3.216 184 C HA 0.484 4.944 4.460 0.000 0.000 0.346 184 C C -1.107 173.721 174.990 -0.271 0.000 1.384 184 C CA -1.956 56.979 59.018 -0.138 0.000 1.208 184 C CB 1.154 28.872 27.740 -0.037 0.000 1.483 184 C HN 0.233 nan 8.230 nan 0.000 0.453 185 K N 0.974 121.235 120.400 -0.232 0.000 2.174 185 K HA 0.716 5.036 4.320 0.000 0.000 0.275 185 K C -0.963 175.397 176.600 -0.399 0.000 1.015 185 K CA -0.292 55.803 56.287 -0.319 0.000 0.933 185 K CB 1.170 33.548 32.500 -0.202 0.000 1.025 185 K HN 0.661 nan 8.250 nan 0.000 0.463 186 V N 2.583 122.100 119.914 -0.661 0.000 2.555 186 V HA 0.506 4.626 4.120 0.000 0.000 0.302 186 V C 0.365 176.078 176.094 -0.635 0.000 1.038 186 V CA -0.856 61.031 62.300 -0.688 0.000 0.887 186 V CB 1.661 32.823 31.823 -1.101 0.000 0.991 186 V HN 0.961 nan 8.190 nan 0.000 0.434 187 G N 3.515 111.949 108.800 -0.610 0.000 2.432 187 G HA2 0.781 4.741 3.960 0.000 0.000 0.331 187 G HA3 0.781 4.741 3.960 0.000 0.000 0.331 187 G C -1.313 173.073 174.900 -0.857 0.000 1.170 187 G CA -0.660 43.809 45.100 -1.051 0.000 0.943 187 G HN 0.574 nan 8.290 nan 0.000 0.483 188 L N 0.518 121.209 121.223 -0.886 0.000 2.386 188 L HA 0.799 5.139 4.340 0.000 0.000 0.271 188 L C 0.486 176.977 176.870 -0.632 0.000 0.993 188 L CA -0.714 53.783 54.840 -0.573 0.000 0.819 188 L CB 2.498 44.350 42.059 -0.345 0.000 1.294 188 L HN 0.754 nan 8.230 nan 0.000 0.414 189 G N 2.281 110.728 108.800 -0.588 0.000 2.672 189 G HA2 0.788 4.748 3.960 0.000 0.000 0.292 189 G HA3 0.788 4.748 3.960 0.000 0.000 0.292 189 G C -1.494 173.496 174.900 0.150 0.000 1.375 189 G CA -0.518 44.464 45.100 -0.196 0.000 0.890 189 G HN 0.396 nan 8.290 nan 0.000 0.476 190 I N 0.798 121.607 120.570 0.399 0.000 2.418 190 I HA 0.279 4.449 4.170 0.000 0.000 0.287 190 I C 1.158 177.520 176.117 0.409 0.000 1.008 190 I CA -0.449 61.076 61.300 0.375 0.000 1.104 190 I CB 1.267 39.461 38.000 0.324 0.000 1.264 190 I HN 0.862 nan 8.210 nan 0.000 0.438 191 C N 5.156 124.685 119.300 0.382 0.000 5.875 191 C HA -0.410 4.050 4.460 0.000 0.000 0.327 191 C C 2.211 177.479 174.990 0.464 0.000 2.430 191 C CA 1.935 61.185 59.018 0.386 0.000 2.195 191 C CB -1.465 26.404 27.740 0.215 0.000 3.235 191 C HN 0.858 nan 8.230 nan 0.000 0.265 192 Y N 2.308 122.767 120.300 0.266 0.000 2.315 192 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 192 Y C 2.102 178.270 175.900 0.446 0.000 1.154 192 Y CA 2.375 60.671 58.100 0.326 0.000 1.229 192 Y CB -0.594 38.087 38.460 0.369 0.000 0.980 192 Y HN 0.574 nan 8.280 nan 0.000 0.540 193 D N -0.270 120.453 120.400 0.538 0.000 2.228 193 D HA -0.271 4.370 4.640 0.000 0.000 0.203 193 D C 2.136 178.673 176.300 0.395 0.000 0.988 193 D CA 1.403 55.727 54.000 0.540 0.000 0.864 193 D CB -0.389 40.779 40.800 0.613 0.000 0.928 193 D HN 0.439 nan 8.370 nan 0.000 0.469 194 M N -0.011 119.684 119.600 0.157 0.000 2.460 194 M HA -0.076 4.404 4.480 0.000 0.000 0.263 194 M C 1.545 177.721 176.300 -0.207 0.000 1.071 194 M CA 0.948 56.060 55.300 -0.313 0.000 1.096 194 M CB 0.199 32.417 32.600 -0.635 0.000 1.408 194 M HN -0.163 nan 8.290 nan 0.000 0.463 195 R N -0.872 119.509 120.500 -0.199 0.000 2.313 195 R HA 0.038 4.378 4.340 0.000 0.000 0.199 195 R C -0.588 175.254 176.300 -0.762 0.000 0.958 195 R CA 0.249 56.032 56.100 -0.529 0.000 1.047 195 R CB 0.118 29.915 30.300 -0.839 0.000 0.955 195 R HN 0.202 nan 8.270 nan 0.000 0.481 196 F N -0.194 119.584 119.950 -0.287 0.000 2.311 196 F HA 0.314 4.841 4.527 0.000 0.000 0.371 196 F C 1.121 176.857 175.800 -0.108 0.000 1.083 196 F CA -0.741 57.097 58.000 -0.270 0.000 1.113 196 F CB 1.323 39.981 39.000 -0.569 0.000 1.349 196 F HN -0.097 nan 8.300 nan 0.000 0.470 197 A N 2.049 124.855 122.820 -0.024 0.000 1.978 197 A HA -0.195 4.125 4.320 0.000 0.000 0.220 197 A C 2.014 179.632 177.584 0.056 0.000 1.170 197 A CA 1.752 53.787 52.037 -0.004 0.000 0.636 197 A CB -0.345 18.623 19.000 -0.054 0.000 0.810 197 A HN 0.704 nan 8.150 nan 0.000 0.448 198 E N 0.089 120.343 120.200 0.090 0.000 2.153 198 E HA -0.107 4.243 4.350 0.000 0.000 0.194 198 E C 1.836 178.498 176.600 0.103 0.000 0.988 198 E CA 0.852 57.309 56.400 0.096 0.000 0.811 198 E CB -0.316 29.465 29.700 0.134 0.000 0.746 198 E HN 0.658 nan 8.360 nan 0.000 0.466 199 L N 0.129 121.448 121.223 0.159 0.000 2.017 199 L HA -0.197 4.143 4.340 0.000 0.000 0.208 199 L C 2.430 179.264 176.870 -0.061 0.000 1.073 199 L CA 1.279 56.173 54.840 0.091 0.000 0.745 199 L CB -0.575 41.615 42.059 0.217 0.000 0.894 199 L HN 0.205 nan 8.230 nan 0.000 0.432 200 A N -0.649 122.252 122.820 0.135 0.000 1.930 200 A HA -0.227 4.093 4.320 0.000 0.000 0.217 200 A C 2.184 179.828 177.584 0.100 0.000 1.175 200 A CA 1.354 53.512 52.037 0.202 0.000 0.627 200 A CB -0.407 18.726 19.000 0.221 0.000 0.815 200 A HN 0.472 nan 8.150 nan 0.000 0.443 201 Q N -0.517 119.308 119.800 0.040 0.000 2.084 201 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 201 Q C 1.982 177.963 176.000 -0.031 0.000 0.978 201 Q CA 1.631 57.440 55.803 0.010 0.000 0.844 201 Q CB -0.316 28.424 28.738 0.003 0.000 0.898 201 Q HN 0.743 nan 8.270 nan 0.000 0.426 202 I N -0.498 120.003 120.570 -0.116 0.000 2.252 202 I HA -0.274 3.896 4.170 0.000 0.000 0.245 202 I C 1.765 177.784 176.117 -0.164 0.000 1.102 202 I CA 0.993 62.142 61.300 -0.251 0.000 1.385 202 I CB -0.215 37.457 38.000 -0.547 0.000 1.064 202 I HN 0.193 nan 8.210 nan 0.000 0.414 203 Y N 0.840 121.105 120.300 -0.058 0.000 2.224 203 Y HA -0.222 4.328 4.550 0.000 0.000 0.289 203 Y C 2.633 178.506 175.900 -0.046 0.000 1.146 203 Y CA 0.855 58.925 58.100 -0.049 0.000 1.182 203 Y CB -1.208 37.241 38.460 -0.018 0.000 0.983 203 Y HN 0.132 nan 8.280 nan 0.000 0.524 204 A N -0.184 122.713 122.820 0.128 0.000 1.898 204 A HA -0.239 4.081 4.320 0.000 0.000 0.216 204 A C 2.167 179.769 177.584 0.031 0.000 1.181 204 A CA 1.634 53.710 52.037 0.066 0.000 0.620 204 A CB -0.733 18.299 19.000 0.054 0.000 0.819 204 A HN 0.523 nan 8.150 nan 0.000 0.442 205 Q N -0.643 119.162 119.800 0.009 0.000 2.112 205 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 205 Q C 1.894 177.885 176.000 -0.014 0.000 0.987 205 Q CA 1.602 57.397 55.803 -0.013 0.000 0.858 205 Q CB -0.169 28.542 28.738 -0.045 0.000 0.905 205 Q HN 0.600 nan 8.270 nan 0.000 0.420 206 R N -0.959 119.536 120.500 -0.008 0.000 2.313 206 R HA 0.061 4.401 4.340 0.000 0.000 0.199 206 R C 0.843 177.141 176.300 -0.003 0.000 0.958 206 R CA 0.536 56.632 56.100 -0.006 0.000 1.047 206 R CB 0.474 30.778 30.300 0.007 0.000 0.955 206 R HN 0.401 nan 8.270 nan 0.000 0.481 207 G N 0.356 109.157 108.800 0.001 0.000 2.159 207 G HA2 -0.256 3.704 3.960 0.000 0.000 0.227 207 G HA3 -0.256 3.704 3.960 0.000 0.000 0.227 207 G C 0.237 175.124 174.900 -0.022 0.000 0.986 207 G CA -0.411 44.683 45.100 -0.010 0.000 0.651 207 G HN 0.324 nan 8.290 nan 0.000 0.523 208 C N 0.849 120.137 119.300 -0.020 0.000 2.642 208 C HA 0.411 4.871 4.460 0.000 0.000 0.420 208 C C 1.727 176.709 174.990 -0.014 0.000 1.349 208 C CA 0.588 59.570 59.018 -0.061 0.000 1.821 208 C CB 0.762 28.449 27.740 -0.089 0.000 2.637 208 C HN 0.653 nan 8.230 nan 0.000 0.605 209 Q N 0.607 120.400 119.800 -0.011 0.000 2.280 209 Q HA 0.287 4.627 4.340 0.000 0.000 0.228 209 Q C -0.346 175.737 176.000 0.138 0.000 0.857 209 Q CA 0.040 55.889 55.803 0.077 0.000 0.939 209 Q CB 0.516 29.321 28.738 0.111 0.000 1.114 209 Q HN 0.669 nan 8.270 nan 0.000 0.514 210 L N 0.655 121.907 121.223 0.049 0.000 2.410 210 L HA 0.476 4.816 4.340 0.000 0.000 0.270 210 L C -1.867 174.969 176.870 -0.056 0.000 0.983 210 L CA -0.636 54.249 54.840 0.074 0.000 0.822 210 L CB 1.582 43.703 42.059 0.104 0.000 1.285 210 L HN -0.101 nan 8.230 nan 0.000 0.409 211 L N 5.701 126.912 121.223 -0.019 0.000 2.322 211 L HA 0.714 5.054 4.340 0.000 0.000 0.281 211 L C -0.918 175.887 176.870 -0.108 0.000 1.014 211 L CA -1.008 53.748 54.840 -0.140 0.000 0.815 211 L CB 1.932 43.972 42.059 -0.032 0.000 1.247 211 L HN 0.338 nan 8.230 nan 0.000 0.421 212 V N 3.087 122.863 119.914 -0.230 0.000 2.448 212 V HA 0.362 4.482 4.120 0.000 0.000 0.295 212 V C -1.090 174.872 176.094 -0.220 0.000 1.025 212 V CA -0.526 61.714 62.300 -0.100 0.000 0.859 212 V CB 1.540 33.358 31.823 -0.009 0.000 0.988 212 V HN 0.453 nan 8.190 nan 0.000 0.431 213 Y N 5.287 125.588 120.300 0.001 0.000 2.686 213 Y HA 0.421 4.971 4.550 0.000 0.000 0.331 213 Y C -2.398 173.543 175.900 0.067 0.000 0.996 213 Y CA -2.727 55.389 58.100 0.026 0.000 1.293 213 Y CB 1.486 39.935 38.460 -0.018 0.000 1.092 213 Y HN 0.491 nan 8.280 nan 0.000 0.524 214 P HA 0.257 nan 4.420 nan 0.000 0.268 214 P C 0.228 177.685 177.300 0.261 0.000 1.204 214 P CA 0.270 63.499 63.100 0.215 0.000 0.768 214 P CB 1.015 32.821 31.700 0.177 0.000 0.842 215 G N 1.006 109.982 108.800 0.294 0.000 2.519 215 G HA2 0.557 4.517 3.960 0.000 0.000 0.292 215 G HA3 0.557 4.517 3.960 0.000 0.000 0.292 215 G C -2.071 173.015 174.900 0.311 0.000 1.507 215 G CA -0.338 44.951 45.100 0.314 0.000 0.806 215 G HN 0.445 nan 8.290 nan 0.000 0.523 216 A N 0.763 123.689 122.820 0.177 0.000 2.410 216 A HA 0.768 5.088 4.320 0.000 0.000 0.289 216 A C -0.788 176.978 177.584 0.304 0.000 1.200 216 A CA -0.557 51.550 52.037 0.118 0.000 0.751 216 A CB 0.493 19.553 19.000 0.099 0.000 1.161 216 A HN 0.558 nan 8.150 nan 0.000 0.459 217 F N 1.504 121.383 119.950 -0.119 0.000 2.299 217 F HA 0.421 4.948 4.527 0.000 0.000 0.293 217 F C 1.134 176.899 175.800 -0.058 0.000 1.252 217 F CA -0.354 57.631 58.000 -0.024 0.000 1.160 217 F CB 0.827 39.816 39.000 -0.020 0.000 1.405 217 F HN 0.792 nan 8.300 nan 0.000 0.517 218 N N -1.388 117.350 118.700 0.064 0.000 3.091 218 N HA 0.366 5.107 4.740 0.000 0.000 0.329 218 N C -0.228 175.271 175.510 -0.017 0.000 1.430 218 N CA -0.604 52.378 53.050 -0.112 0.000 0.755 218 N CB 0.206 38.522 38.487 -0.285 0.000 1.626 218 N HN 0.139 nan 8.380 nan 0.000 0.614 219 L N -0.441 120.785 121.223 0.006 0.000 2.456 219 L HA 0.100 4.440 4.340 0.000 0.000 0.224 219 L C 1.481 178.310 176.870 -0.069 0.000 1.148 219 L CA 1.453 56.335 54.840 0.069 0.000 0.825 219 L CB -1.295 40.820 42.059 0.093 0.000 0.937 219 L HN 0.789 nan 8.230 nan 0.000 0.450 220 T N -2.182 112.318 114.554 -0.090 0.000 2.980 220 T HA -0.063 4.287 4.350 0.000 0.000 0.239 220 T C 1.777 176.361 174.700 -0.194 0.000 1.011 220 T CA 1.346 63.379 62.100 -0.111 0.000 1.171 220 T CB -0.090 68.757 68.868 -0.034 0.000 0.873 220 T HN 0.430 nan 8.240 nan 0.000 0.431 221 T N 0.231 114.702 114.554 -0.138 0.000 3.023 221 T HA 0.110 4.460 4.350 0.000 0.000 0.266 221 T C 2.202 176.836 174.700 -0.110 0.000 1.093 221 T CA 1.119 63.154 62.100 -0.108 0.000 1.129 221 T CB -0.785 68.006 68.868 -0.128 0.000 0.899 221 T HN 0.323 nan 8.240 nan 0.000 0.491 222 G N 2.984 111.537 108.800 -0.413 0.000 2.511 222 G HA2 -0.100 3.861 3.960 0.000 0.000 0.216 222 G HA3 -0.100 3.861 3.960 0.000 0.000 0.216 222 G C -0.336 173.748 174.900 -1.359 0.000 1.218 222 G CA 0.864 45.222 45.100 -1.236 0.000 0.788 222 G HN 0.485 nan 8.290 nan 0.000 0.560 223 P HA 0.009 nan 4.420 nan 0.000 0.218 223 P C 1.982 179.067 177.300 -0.358 0.000 1.149 223 P CA 1.939 64.627 63.100 -0.688 0.000 0.817 223 P CB -0.152 31.293 31.700 -0.425 0.000 0.785 224 A N -0.648 121.916 122.820 -0.427 0.000 1.872 224 A HA -0.159 4.161 4.320 0.000 0.000 0.214 224 A C 1.669 179.067 177.584 -0.310 0.000 1.187 224 A CA 1.653 53.396 52.037 -0.491 0.000 0.614 224 A CB -1.340 17.084 19.000 -0.961 0.000 0.826 224 A HN 0.311 nan 8.150 nan 0.000 0.442 225 H N -4.763 114.333 119.070 0.044 0.000 3.400 225 H HA 0.057 4.613 4.556 0.000 0.000 0.251 225 H C 1.621 177.051 175.328 0.170 0.000 1.040 225 H CA -0.294 55.838 56.048 0.139 0.000 1.175 225 H CB -0.069 29.841 29.762 0.247 0.000 1.487 225 H HN 0.604 nan 8.280 nan 0.000 0.505 226 W N 2.916 124.219 121.300 0.005 0.000 2.333 226 W HA -0.215 4.445 4.660 0.000 0.000 0.316 226 W C 1.751 178.163 176.519 -0.178 0.000 1.215 226 W CA 2.287 59.448 57.345 -0.307 0.000 1.278 226 W CB 0.012 29.309 29.460 -0.272 0.000 1.154 226 W HN 0.265 nan 8.180 nan 0.000 0.486 227 E N 0.350 120.597 120.200 0.079 0.000 2.072 227 E HA -0.253 4.098 4.350 0.000 0.000 0.190 227 E C 2.348 178.892 176.600 -0.093 0.000 0.982 227 E CA 1.289 57.660 56.400 -0.048 0.000 0.803 227 E CB -0.496 29.256 29.700 0.086 0.000 0.755 227 E HN 0.173 nan 8.360 nan 0.000 0.453 228 L N 1.008 122.214 121.223 -0.027 0.000 2.012 228 L HA -0.199 4.141 4.340 0.000 0.000 0.210 228 L C 2.042 178.855 176.870 -0.094 0.000 1.073 228 L CA 1.706 56.524 54.840 -0.036 0.000 0.748 228 L CB -0.510 41.561 42.059 0.021 0.000 0.891 228 L HN 0.229 nan 8.230 nan 0.000 0.431 229 L N -0.555 120.595 121.223 -0.122 0.000 2.017 229 L HA -0.231 4.109 4.340 0.000 0.000 0.208 229 L C 2.823 179.538 176.870 -0.259 0.000 1.073 229 L CA 1.795 56.521 54.840 -0.189 0.000 0.745 229 L CB -0.804 41.134 42.059 -0.201 0.000 0.894 229 L HN 0.529 nan 8.230 nan 0.000 0.432 230 Q N -0.018 119.577 119.800 -0.342 0.000 2.119 230 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 230 Q C 2.160 178.051 176.000 -0.182 0.000 0.972 230 Q CA 1.059 56.669 55.803 -0.321 0.000 0.847 230 Q CB -0.324 28.158 28.738 -0.428 0.000 0.903 230 Q HN 0.458 nan 8.270 nan 0.000 0.433 231 R N 0.822 121.230 120.500 -0.153 0.000 2.092 231 R HA -0.036 4.304 4.340 0.000 0.000 0.231 231 R C 2.481 178.720 176.300 -0.102 0.000 1.119 231 R CA 1.206 57.243 56.100 -0.104 0.000 0.970 231 R CB -0.448 29.802 30.300 -0.084 0.000 0.864 231 R HN 0.392 nan 8.270 nan 0.000 0.440 232 A N 1.477 124.230 122.820 -0.111 0.000 1.877 232 A HA -0.162 4.158 4.320 0.000 0.000 0.216 232 A C 2.053 179.585 177.584 -0.087 0.000 1.186 232 A CA 1.172 53.147 52.037 -0.103 0.000 0.620 232 A CB -0.297 18.637 19.000 -0.111 0.000 0.822 232 A HN 0.112 nan 8.150 nan 0.000 0.443 233 R N -0.299 120.149 120.500 -0.087 0.000 2.096 233 R HA -0.082 4.258 4.340 0.000 0.000 0.235 233 R C 2.399 178.692 176.300 -0.011 0.000 1.127 233 R CA 1.432 57.514 56.100 -0.030 0.000 0.968 233 R CB -1.157 29.143 30.300 0.001 0.000 0.861 233 R HN 0.547 nan 8.270 nan 0.000 0.440 234 A N 0.484 123.283 122.820 -0.036 0.000 1.855 234 A HA -0.094 4.226 4.320 0.000 0.000 0.215 234 A C 2.385 179.932 177.584 -0.061 0.000 1.191 234 A CA 1.528 53.540 52.037 -0.042 0.000 0.613 234 A CB -0.768 18.196 19.000 -0.060 0.000 0.829 234 A HN 0.153 nan 8.150 nan 0.000 0.442 235 V N 0.243 120.110 119.914 -0.079 0.000 2.453 235 V HA -0.154 3.966 4.120 0.000 0.000 0.247 235 V C 1.847 177.889 176.094 -0.086 0.000 1.048 235 V CA 2.559 64.797 62.300 -0.102 0.000 1.049 235 V CB -0.597 31.138 31.823 -0.147 0.000 0.672 235 V HN 0.526 nan 8.190 nan 0.000 0.457 236 D N 0.238 120.595 120.400 -0.072 0.000 2.183 236 D HA -0.067 4.573 4.640 0.000 0.000 0.203 236 D C 1.677 177.957 176.300 -0.034 0.000 0.969 236 D CA 1.159 55.124 54.000 -0.060 0.000 0.842 236 D CB -0.180 40.584 40.800 -0.060 0.000 0.957 236 D HN 0.502 nan 8.370 nan 0.000 0.484 237 N N 0.425 119.115 118.700 -0.018 0.000 2.205 237 N HA 0.007 4.747 4.740 0.000 0.000 0.201 237 N C -0.295 175.217 175.510 0.003 0.000 1.128 237 N CA 0.060 53.113 53.050 0.005 0.000 0.867 237 N CB 0.660 39.166 38.487 0.032 0.000 0.996 237 N HN 0.190 nan 8.380 nan 0.000 0.503 238 Q N 0.262 120.052 119.800 -0.016 0.000 2.452 238 Q HA -0.134 4.206 4.340 0.000 0.000 0.318 238 Q C -0.596 175.388 176.000 -0.026 0.000 1.386 238 Q CA 0.273 56.063 55.803 -0.022 0.000 0.872 238 Q CB -1.944 26.794 28.738 -0.000 0.000 1.151 238 Q HN 0.297 nan 8.270 nan 0.000 0.417 239 V N -4.066 115.826 119.914 -0.037 0.000 3.040 239 V HA 0.640 4.760 4.120 0.000 0.000 0.312 239 V C -0.296 175.758 176.094 -0.068 0.000 1.115 239 V CA -1.287 61.010 62.300 -0.005 0.000 0.998 239 V CB 1.397 33.254 31.823 0.056 0.000 1.042 239 V HN 0.186 nan 8.190 nan 0.000 0.433 240 Y N 0.949 121.266 120.300 0.027 0.000 2.411 240 Y HA 0.601 5.151 4.550 0.000 0.000 0.333 240 Y C 0.435 176.350 175.900 0.025 0.000 1.186 240 Y CA 0.216 58.327 58.100 0.018 0.000 1.381 240 Y CB 1.371 39.833 38.460 0.004 0.000 1.273 240 Y HN 0.529 nan 8.280 nan 0.000 0.546 241 V N 2.590 122.604 119.914 0.165 0.000 2.638 241 V HA 0.821 4.941 4.120 0.000 0.000 0.306 241 V C -0.592 175.560 176.094 0.098 0.000 1.052 241 V CA -0.987 61.389 62.300 0.127 0.000 0.885 241 V CB 1.625 33.498 31.823 0.084 0.000 0.999 241 V HN 0.843 nan 8.190 nan 0.000 0.424 242 A N 2.808 125.688 122.820 0.100 0.000 2.386 242 A HA 0.941 5.261 4.320 0.000 0.000 0.311 242 A C -0.187 177.435 177.584 0.063 0.000 1.068 242 A CA -0.533 51.543 52.037 0.064 0.000 0.743 242 A CB 1.861 20.903 19.000 0.070 0.000 1.258 242 A HN 0.931 nan 8.150 nan 0.000 0.429 243 T N -0.633 113.927 114.554 0.010 0.000 2.829 243 T HA 0.756 5.106 4.350 0.000 0.000 0.280 243 T C -0.354 174.453 174.700 0.179 0.000 0.999 243 T CA -0.114 62.002 62.100 0.027 0.000 0.983 243 T CB 1.707 70.371 68.868 -0.340 0.000 0.968 243 T HN 1.655 nan 8.240 nan 0.000 0.446 244 A N 2.239 125.191 122.820 0.220 0.000 2.293 244 A HA 0.717 5.038 4.320 0.000 0.000 0.312 244 A C 0.202 177.932 177.584 0.242 0.000 1.309 244 A CA -0.755 51.397 52.037 0.191 0.000 0.839 244 A CB 0.774 19.843 19.000 0.115 0.000 1.155 244 A HN 0.877 nan 8.150 nan 0.000 0.501 245 S N 3.387 119.227 115.700 0.235 0.000 2.565 245 S HA 0.783 5.253 4.470 0.000 0.000 0.290 245 S C -2.649 171.987 174.600 0.059 0.000 1.150 245 S CA -1.755 56.531 58.200 0.143 0.000 1.058 245 S CB 0.961 64.174 63.200 0.022 0.000 1.032 245 S HN 0.511 nan 8.310 nan 0.000 0.510 246 P HA 0.226 nan 4.420 nan 0.000 0.272 246 P C -0.876 176.405 177.300 -0.033 0.000 1.240 246 P CA -0.321 62.796 63.100 0.028 0.000 0.791 246 P CB 0.160 31.891 31.700 0.052 0.000 0.978 247 A N 1.837 124.633 122.820 -0.040 0.000 2.425 247 A HA 0.159 4.479 4.320 0.000 0.000 0.242 247 A C 0.599 178.133 177.584 -0.083 0.000 1.077 247 A CA -0.304 51.681 52.037 -0.086 0.000 0.781 247 A CB -0.258 18.701 19.000 -0.069 0.000 1.020 247 A HN 0.574 nan 8.150 nan 0.000 0.494 248 R N 0.638 121.060 120.500 -0.130 0.000 2.442 248 R HA 0.173 4.513 4.340 0.000 0.000 0.291 248 R C -1.280 174.984 176.300 -0.060 0.000 1.069 248 R CA 0.006 56.043 56.100 -0.104 0.000 1.022 248 R CB 0.333 30.542 30.300 -0.151 0.000 0.976 248 R HN 0.720 nan 8.270 nan 0.000 0.443 249 D N 2.951 123.334 120.400 -0.027 0.000 2.469 249 D HA 0.105 4.745 4.640 0.000 0.000 0.251 249 D C -0.238 176.063 176.300 0.001 0.000 1.173 249 D CA -0.492 53.502 54.000 -0.009 0.000 0.882 249 D CB 1.328 42.132 40.800 0.007 0.000 1.129 249 D HN 0.508 nan 8.370 nan 0.000 0.549 250 D N 2.462 122.859 120.400 -0.005 0.000 2.351 250 D HA -0.087 4.553 4.640 0.000 0.000 0.216 250 D C 0.924 177.235 176.300 0.019 0.000 0.968 250 D CA 0.788 54.790 54.000 0.003 0.000 0.899 250 D CB 0.584 41.383 40.800 -0.002 0.000 0.907 250 D HN 0.487 nan 8.370 nan 0.000 0.514 251 K N 0.276 120.690 120.400 0.023 0.000 2.367 251 K HA 0.211 4.531 4.320 0.000 0.000 0.194 251 K C 0.828 177.461 176.600 0.055 0.000 1.027 251 K CA -0.212 56.096 56.287 0.035 0.000 1.075 251 K CB 0.821 33.338 32.500 0.027 0.000 0.845 251 K HN -0.056 nan 8.250 nan 0.000 0.529 252 A N 1.202 124.060 122.820 0.063 0.000 2.406 252 A HA 0.079 4.399 4.320 0.000 0.000 0.243 252 A C 1.363 179.036 177.584 0.148 0.000 1.082 252 A CA 0.061 52.159 52.037 0.102 0.000 0.786 252 A CB 0.353 19.421 19.000 0.113 0.000 1.029 252 A HN 0.282 nan 8.150 nan 0.000 0.495 253 S N -0.111 115.720 115.700 0.218 0.000 2.402 253 S HA -0.118 4.352 4.470 0.000 0.000 0.229 253 S C 0.415 175.209 174.600 0.324 0.000 1.021 253 S CA 1.363 59.711 58.200 0.247 0.000 0.974 253 S CB -0.364 63.001 63.200 0.276 0.000 0.800 253 S HN 0.754 nan 8.310 nan 0.000 0.484 254 Y N 2.127 122.582 120.300 0.259 0.000 2.356 254 Y HA 0.552 5.103 4.550 0.000 0.000 0.334 254 Y C -0.963 175.052 175.900 0.191 0.000 0.958 254 Y CA -1.337 56.938 58.100 0.291 0.000 1.196 254 Y CB 1.308 40.046 38.460 0.463 0.000 1.137 254 Y HN -0.072 nan 8.280 nan 0.000 0.485 255 V N 6.987 126.782 119.914 -0.198 0.000 2.368 255 V HA 0.489 4.610 4.120 0.000 0.000 0.266 255 V C 0.455 176.398 176.094 -0.251 0.000 1.045 255 V CA -0.574 61.643 62.300 -0.139 0.000 0.899 255 V CB 0.219 31.999 31.823 -0.072 0.000 1.006 255 V HN 0.944 nan 8.190 nan 0.000 0.470 256 A N 5.625 128.380 122.820 -0.107 0.000 2.440 256 A HA 0.158 4.478 4.320 0.000 0.000 0.251 256 A C 0.921 178.479 177.584 -0.044 0.000 1.089 256 A CA -0.318 51.678 52.037 -0.068 0.000 0.779 256 A CB 0.153 19.149 19.000 -0.006 0.000 1.022 256 A HN 1.096 nan 8.150 nan 0.000 0.492 257 W N 3.219 124.365 121.300 -0.256 0.000 2.358 257 W HA 0.105 4.765 4.660 0.000 0.000 0.303 257 W C 0.860 177.207 176.519 -0.287 0.000 1.208 257 W CA 1.988 59.182 57.345 -0.252 0.000 1.274 257 W CB -0.126 29.125 29.460 -0.348 0.000 1.138 257 W HN 1.241 nan 8.180 nan 0.000 0.515 258 G N -0.040 108.511 108.800 -0.415 0.000 2.488 258 G HA2 -0.349 3.611 3.960 0.000 0.000 0.237 258 G HA3 -0.349 3.611 3.960 0.000 0.000 0.237 258 G C -0.029 174.569 174.900 -0.502 0.000 1.209 258 G CA 0.212 45.001 45.100 -0.520 0.000 0.929 258 G HN 0.618 nan 8.290 nan 0.000 0.578 259 H N -0.640 118.233 119.070 -0.328 0.000 2.756 259 H HA -0.141 4.415 4.556 0.000 0.000 0.315 259 H C 1.004 176.496 175.328 0.273 0.000 1.210 259 H CA 0.946 56.926 56.048 -0.113 0.000 1.150 259 H CB -2.074 27.541 29.762 -0.244 0.000 1.463 259 H HN 1.005 nan 8.280 nan 0.000 0.427 260 S N 0.916 116.777 115.700 0.268 0.000 2.573 260 S HA 0.184 4.654 4.470 0.000 0.000 0.297 260 S C 0.997 175.754 174.600 0.262 0.000 1.280 260 S CA 0.623 59.021 58.200 0.330 0.000 1.061 260 S CB 0.946 64.242 63.200 0.160 0.000 0.812 260 S HN 0.426 nan 8.310 nan 0.000 0.500 261 T N 2.367 117.046 114.554 0.208 0.000 2.916 261 T HA 0.522 4.872 4.350 0.000 0.000 0.305 261 T C -0.887 173.842 174.700 0.048 0.000 1.119 261 T CA -0.575 61.595 62.100 0.116 0.000 1.008 261 T CB 1.485 70.408 68.868 0.092 0.000 1.129 261 T HN 0.329 nan 8.240 nan 0.000 0.480 262 V N 2.382 122.326 119.914 0.050 0.000 2.540 262 V HA 0.690 4.811 4.120 0.000 0.000 0.302 262 V C -0.542 175.591 176.094 0.064 0.000 1.035 262 V CA -0.704 61.631 62.300 0.057 0.000 0.873 262 V CB 1.840 33.699 31.823 0.059 0.000 0.992 262 V HN 0.729 nan 8.190 nan 0.000 0.428 263 V N 3.572 123.528 119.914 0.069 0.000 2.680 263 V HA 0.516 4.636 4.120 0.000 0.000 0.309 263 V C -0.528 175.589 176.094 0.039 0.000 1.052 263 V CA -0.739 61.585 62.300 0.039 0.000 0.908 263 V CB 2.163 33.975 31.823 -0.019 0.000 1.001 263 V HN 1.057 nan 8.190 nan 0.000 0.431 264 D N 4.446 124.823 120.400 -0.038 0.000 2.432 264 D HA 0.388 5.028 4.640 0.000 0.000 0.258 264 D C -2.247 173.872 176.300 -0.301 0.000 1.146 264 D CA -2.386 51.415 54.000 -0.331 0.000 1.015 264 D CB 1.050 41.737 40.800 -0.188 0.000 1.107 264 D HN 0.197 nan 8.370 nan 0.000 0.529 265 P HA -0.020 nan 4.420 nan 0.000 0.231 265 P C 0.557 177.865 177.300 0.013 0.000 1.158 265 P CA 0.649 63.634 63.100 -0.192 0.000 0.763 265 P CB -0.045 31.533 31.700 -0.203 0.000 0.805 266 W N 0.009 121.207 121.300 -0.171 0.000 3.256 266 W HA 0.171 4.831 4.660 0.000 0.000 0.269 266 W C 0.737 177.203 176.519 -0.088 0.000 1.310 266 W CA 0.798 58.079 57.345 -0.105 0.000 1.673 266 W CB 0.071 29.479 29.460 -0.087 0.000 1.115 266 W HN 0.142 nan 8.180 nan 0.000 0.686 267 G N 1.854 110.657 108.800 0.005 0.000 2.143 267 G HA2 -0.349 3.611 3.960 0.000 0.000 0.249 267 G HA3 -0.349 3.611 3.960 0.000 0.000 0.249 267 G C 0.108 175.014 174.900 0.009 0.000 0.981 267 G CA 0.240 45.310 45.100 -0.049 0.000 0.665 267 G HN 0.433 nan 8.290 nan 0.000 0.528 268 Q N 0.392 120.246 119.800 0.090 0.000 2.267 268 Q HA 0.538 4.878 4.340 0.000 0.000 0.255 268 Q C 0.497 176.531 176.000 0.058 0.000 0.923 268 Q CA -0.678 55.187 55.803 0.102 0.000 0.925 268 Q CB 1.204 30.042 28.738 0.168 0.000 1.195 268 Q HN 0.200 nan 8.270 nan 0.000 0.417 269 V N 6.847 126.789 119.914 0.047 0.000 2.485 269 V HA -0.093 4.027 4.120 0.000 0.000 0.287 269 V C 1.262 177.388 176.094 0.054 0.000 1.022 269 V CA 0.578 62.904 62.300 0.044 0.000 1.067 269 V CB 0.312 32.161 31.823 0.043 0.000 0.967 269 V HN 0.919 nan 8.190 nan 0.000 0.479 270 L N 3.434 124.693 121.223 0.061 0.000 2.127 270 L HA 0.162 4.503 4.340 0.000 0.000 0.203 270 L C 1.092 177.992 176.870 0.049 0.000 1.080 270 L CA 1.124 56.000 54.840 0.060 0.000 0.768 270 L CB 0.135 42.241 42.059 0.079 0.000 0.924 270 L HN 0.758 nan 8.230 nan 0.000 0.444 271 T N -0.853 113.734 114.554 0.054 0.000 2.886 271 T HA 0.381 4.731 4.350 0.000 0.000 0.330 271 T C -1.757 172.985 174.700 0.070 0.000 1.488 271 T CA -0.688 61.445 62.100 0.055 0.000 1.054 271 T CB 2.067 70.965 68.868 0.050 0.000 1.348 271 T HN 0.039 nan 8.240 nan 0.000 0.489 272 K N 2.058 122.505 120.400 0.079 0.000 2.565 272 K HA 0.764 5.084 4.320 0.000 0.000 0.251 272 K C -0.568 176.096 176.600 0.106 0.000 0.956 272 K CA -0.670 55.686 56.287 0.114 0.000 0.809 272 K CB 1.706 34.281 32.500 0.125 0.000 1.267 272 K HN 0.806 nan 8.250 nan 0.000 0.438 273 A N 2.442 125.325 122.820 0.105 0.000 2.296 273 A HA 0.618 4.938 4.320 0.000 0.000 0.264 273 A C 0.563 178.169 177.584 0.037 0.000 1.097 273 A CA 0.316 52.377 52.037 0.039 0.000 0.811 273 A CB 0.305 19.299 19.000 -0.010 0.000 1.072 273 A HN 0.877 nan 8.150 nan 0.000 0.495 274 G N -1.316 107.433 108.800 -0.085 0.000 2.666 274 G HA2 0.361 4.321 3.960 0.000 0.000 0.207 274 G HA3 0.361 4.321 3.960 0.000 0.000 0.207 274 G C 1.035 175.561 174.900 -0.622 0.000 1.481 274 G CA 0.759 45.719 45.100 -0.234 0.000 1.071 274 G HN 1.198 nan 8.290 nan 0.000 0.572 275 T N -2.096 112.124 114.554 -0.556 0.000 3.037 275 T HA 0.217 4.567 4.350 0.000 0.000 0.251 275 T C 0.660 175.183 174.700 -0.295 0.000 1.079 275 T CA 0.397 62.173 62.100 -0.540 0.000 1.067 275 T CB 0.074 68.673 68.868 -0.449 0.000 0.948 275 T HN 0.362 nan 8.240 nan 0.000 0.496 276 E N 1.806 121.882 120.200 -0.207 0.000 2.342 276 E HA 0.377 4.727 4.350 0.000 0.000 0.257 276 E C -0.105 176.433 176.600 -0.104 0.000 1.150 276 E CA -0.560 55.764 56.400 -0.127 0.000 0.926 276 E CB 0.597 30.242 29.700 -0.091 0.000 1.074 276 E HN 0.467 nan 8.360 nan 0.000 0.449 277 E N 0.521 120.679 120.200 -0.069 0.000 2.415 277 E HA 0.097 4.447 4.350 0.000 0.000 0.263 277 E C -0.673 175.900 176.600 -0.045 0.000 0.995 277 E CA 0.417 56.787 56.400 -0.050 0.000 0.915 277 E CB 0.534 30.217 29.700 -0.029 0.000 0.951 277 E HN 0.335 nan 8.360 nan 0.000 0.449 278 T N 3.294 117.820 114.554 -0.046 0.000 2.749 278 T HA 0.399 4.749 4.350 0.000 0.000 0.310 278 T C -1.460 173.201 174.700 -0.066 0.000 1.496 278 T CA -0.684 61.392 62.100 -0.040 0.000 1.006 278 T CB 0.641 69.487 68.868 -0.036 0.000 1.457 278 T HN 0.414 nan 8.240 nan 0.000 0.497 279 I N 2.872 123.391 120.570 -0.085 0.000 2.362 279 I HA 0.499 4.669 4.170 0.000 0.000 0.289 279 I C -0.830 175.108 176.117 -0.297 0.000 0.994 279 I CA -0.901 60.263 61.300 -0.227 0.000 1.158 279 I CB 1.648 39.469 38.000 -0.298 0.000 1.315 279 I HN 0.372 nan 8.210 nan 0.000 0.451 280 L N 8.086 129.127 121.223 -0.303 0.000 2.282 280 L HA 0.474 4.814 4.340 0.000 0.000 0.288 280 L C -1.282 175.407 176.870 -0.301 0.000 1.033 280 L CA 0.007 54.738 54.840 -0.181 0.000 0.807 280 L CB 0.588 42.608 42.059 -0.065 0.000 1.209 280 L HN 0.292 nan 8.230 nan 0.000 0.423 281 Y N 2.858 123.156 120.300 -0.004 0.000 2.409 281 Y HA 0.692 5.242 4.550 0.000 0.000 0.339 281 Y C 0.229 176.107 175.900 -0.037 0.000 1.033 281 Y CA -0.455 57.633 58.100 -0.019 0.000 1.094 281 Y CB 2.247 40.694 38.460 -0.022 0.000 1.210 281 Y HN 0.582 nan 8.280 nan 0.000 0.456 282 S N 1.648 117.399 115.700 0.085 0.000 2.572 282 S HA 0.344 4.814 4.470 0.000 0.000 0.274 282 S C -1.931 172.591 174.600 -0.131 0.000 1.150 282 S CA -0.928 57.258 58.200 -0.022 0.000 0.944 282 S CB 0.754 63.924 63.200 -0.051 0.000 1.071 282 S HN 0.592 nan 8.310 nan 0.000 0.479 283 D N 3.968 124.272 120.400 -0.161 0.000 2.347 283 D HA 0.282 4.922 4.640 0.000 0.000 0.235 283 D C -0.070 175.980 176.300 -0.417 0.000 1.149 283 D CA -0.177 53.660 54.000 -0.271 0.000 0.850 283 D CB 0.674 41.368 40.800 -0.176 0.000 1.061 283 D HN 0.432 nan 8.370 nan 0.000 0.487 284 I N 2.376 122.483 120.570 -0.772 0.000 2.337 284 I HA 0.042 4.212 4.170 0.000 0.000 0.291 284 I C 0.580 176.224 176.117 -0.787 0.000 1.046 284 I CA -0.313 60.340 61.300 -1.079 0.000 1.324 284 I CB 0.625 37.592 38.000 -1.722 0.000 1.409 284 I HN 0.194 nan 8.210 nan 0.000 0.494 285 D N 7.320 127.449 120.400 -0.453 0.000 2.467 285 D HA 0.226 4.866 4.640 0.000 0.000 0.220 285 D C 0.922 177.242 176.300 0.034 0.000 1.103 285 D CA -0.303 53.616 54.000 -0.136 0.000 0.886 285 D CB 0.862 41.647 40.800 -0.025 0.000 1.025 285 D HN 0.409 nan 8.370 nan 0.000 0.514 286 L N 3.126 124.365 121.223 0.027 0.000 2.313 286 L HA -0.004 4.336 4.340 0.000 0.000 0.214 286 L C 2.341 179.280 176.870 0.115 0.000 1.119 286 L CA 0.446 55.370 54.840 0.140 0.000 0.809 286 L CB -0.090 42.059 42.059 0.150 0.000 0.933 286 L HN 0.331 nan 8.230 nan 0.000 0.449 287 K N 1.065 121.507 120.400 0.071 0.000 2.057 287 K HA -0.233 4.087 4.320 0.000 0.000 0.207 287 K C 2.211 178.838 176.600 0.045 0.000 1.049 287 K CA 1.389 57.705 56.287 0.048 0.000 0.931 287 K CB 0.080 32.595 32.500 0.025 0.000 0.714 287 K HN 0.088 nan 8.250 nan 0.000 0.440 288 K N 0.902 121.335 120.400 0.056 0.000 2.057 288 K HA -0.155 4.165 4.320 0.000 0.000 0.207 288 K C 2.208 178.828 176.600 0.035 0.000 1.049 288 K CA 1.320 57.627 56.287 0.033 0.000 0.931 288 K CB -0.167 32.362 32.500 0.049 0.000 0.714 288 K HN 0.224 nan 8.250 nan 0.000 0.440 289 L N 0.421 121.701 121.223 0.096 0.000 2.012 289 L HA -0.197 4.143 4.340 0.000 0.000 0.210 289 L C 2.285 179.184 176.870 0.049 0.000 1.073 289 L CA 1.842 56.717 54.840 0.058 0.000 0.748 289 L CB -0.435 41.716 42.059 0.153 0.000 0.891 289 L HN 0.242 nan 8.230 nan 0.000 0.431 290 A N -0.418 122.437 122.820 0.058 0.000 1.902 290 A HA -0.277 4.043 4.320 0.000 0.000 0.217 290 A C 2.127 179.728 177.584 0.029 0.000 1.181 290 A CA 1.853 53.915 52.037 0.042 0.000 0.623 290 A CB -0.661 18.363 19.000 0.041 0.000 0.818 290 A HN 0.616 nan 8.150 nan 0.000 0.443 291 E N 0.309 120.519 120.200 0.018 0.000 2.072 291 E HA -0.117 4.233 4.350 0.000 0.000 0.191 291 E C 1.677 178.286 176.600 0.014 0.000 0.985 291 E CA 1.372 57.773 56.400 0.002 0.000 0.801 291 E CB -0.425 29.259 29.700 -0.026 0.000 0.750 291 E HN 0.622 nan 8.360 nan 0.000 0.452 292 I N 0.320 120.905 120.570 0.025 0.000 2.208 292 I HA -0.274 3.896 4.170 0.000 0.000 0.245 292 I C 2.455 178.635 176.117 0.105 0.000 1.097 292 I CA 1.308 62.667 61.300 0.098 0.000 1.363 292 I CB -0.249 37.832 38.000 0.136 0.000 1.051 292 I HN 0.069 nan 8.210 nan 0.000 0.413 293 R N 0.201 120.739 120.500 0.063 0.000 2.237 293 R HA -0.149 4.191 4.340 0.000 0.000 0.219 293 R C 2.139 178.466 176.300 0.045 0.000 1.080 293 R CA 0.950 57.080 56.100 0.050 0.000 0.995 293 R CB -0.141 30.181 30.300 0.037 0.000 0.875 293 R HN 0.540 nan 8.270 nan 0.000 0.462 294 Q N -0.188 119.638 119.800 0.044 0.000 2.204 294 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 294 Q C 1.948 177.976 176.000 0.047 0.000 0.946 294 Q CA 0.776 56.601 55.803 0.036 0.000 0.859 294 Q CB 0.268 29.021 28.738 0.025 0.000 0.946 294 Q HN 0.372 nan 8.270 nan 0.000 0.474 295 Q N 0.117 119.957 119.800 0.067 0.000 2.079 295 Q HA -0.006 4.334 4.340 0.000 0.000 0.200 295 Q C 0.352 176.415 176.000 0.105 0.000 0.974 295 Q CA 0.797 56.653 55.803 0.089 0.000 0.840 295 Q CB 0.396 29.205 28.738 0.119 0.000 0.898 295 Q HN 0.301 nan 8.270 nan 0.000 0.430 296 I N 1.996 122.636 120.570 0.117 0.000 2.668 296 I HA 0.183 4.353 4.170 0.000 0.000 0.276 296 I C -2.285 173.860 176.117 0.047 0.000 1.139 296 I CA -1.698 59.647 61.300 0.075 0.000 1.133 296 I CB 1.711 39.748 38.000 0.061 0.000 1.327 296 I HN -0.120 nan 8.210 nan 0.000 0.520 297 P HA 0.135 nan 4.420 nan 0.000 0.218 297 P C 1.235 178.549 177.300 0.022 0.000 1.793 297 P CA -0.103 63.015 63.100 0.030 0.000 0.941 297 P CB -0.401 31.315 31.700 0.027 0.000 1.919 298 I N -2.803 117.777 120.570 0.017 0.000 2.361 298 I HA -0.194 3.976 4.170 0.000 0.000 0.251 298 I C 1.602 177.734 176.117 0.025 0.000 1.133 298 I CA 1.127 62.436 61.300 0.015 0.000 1.413 298 I CB -0.828 37.171 38.000 -0.001 0.000 1.073 298 I HN -0.061 nan 8.210 nan 0.000 0.424 299 L N 1.030 122.267 121.223 0.023 0.000 2.201 299 L HA -0.080 4.260 4.340 0.000 0.000 0.212 299 L C 2.339 179.223 176.870 0.024 0.000 1.105 299 L CA 1.311 56.167 54.840 0.026 0.000 0.775 299 L CB -0.504 41.569 42.059 0.022 0.000 0.913 299 L HN 0.279 nan 8.230 nan 0.000 0.440 300 K N -0.334 120.078 120.400 0.020 0.000 2.426 300 K HA 0.001 4.321 4.320 0.000 0.000 0.193 300 K C 1.237 177.845 176.600 0.012 0.000 1.028 300 K CA 0.308 56.603 56.287 0.014 0.000 1.047 300 K CB 0.267 32.774 32.500 0.012 0.000 0.821 300 K HN 0.363 nan 8.250 nan 0.000 0.513 301 Q N 0.610 120.423 119.800 0.021 0.000 2.219 301 Q HA 0.118 4.458 4.340 0.000 0.000 0.209 301 Q C -0.589 175.434 176.000 0.038 0.000 0.854 301 Q CA -0.117 55.699 55.803 0.022 0.000 0.960 301 Q CB 0.725 29.477 28.738 0.025 0.000 1.116 301 Q HN 0.086 nan 8.270 nan 0.000 0.500 302 K N 1.277 121.707 120.400 0.050 0.000 2.414 302 K HA 0.117 4.437 4.320 0.000 0.000 0.272 302 K C 0.064 176.619 176.600 -0.075 0.000 0.993 302 K CA 0.146 56.484 56.287 0.085 0.000 0.964 302 K CB 0.575 33.143 32.500 0.113 0.000 0.925 302 K HN -0.136 nan 8.250 nan 0.000 0.487 303 R N 2.050 122.379 120.500 -0.285 0.000 2.755 303 R HA 0.122 4.462 4.340 0.000 0.000 0.268 303 R C 0.495 176.377 176.300 -0.697 0.000 1.295 303 R CA -0.123 55.714 56.100 -0.439 0.000 1.379 303 R CB 0.647 30.746 30.300 -0.334 0.000 1.170 303 R HN 0.756 nan 8.270 nan 0.000 0.584 304 A N 2.043 124.638 122.820 -0.376 0.000 2.121 304 A HA -0.161 4.160 4.320 0.000 0.000 0.218 304 A C 1.489 178.939 177.584 -0.223 0.000 1.154 304 A CA 1.347 53.214 52.037 -0.283 0.000 0.679 304 A CB -0.071 18.844 19.000 -0.142 0.000 0.795 304 A HN 0.594 nan 8.150 nan 0.000 0.458 305 D N -0.109 120.168 120.400 -0.204 0.000 2.312 305 D HA -0.080 4.560 4.640 0.000 0.000 0.211 305 D C 1.530 177.748 176.300 -0.136 0.000 0.964 305 D CA 0.758 54.676 54.000 -0.136 0.000 0.877 305 D CB -0.230 40.511 40.800 -0.098 0.000 0.924 305 D HN 0.521 nan 8.370 nan 0.000 0.515 306 L N -1.387 119.696 121.223 -0.233 0.000 2.467 306 L HA 0.180 4.520 4.340 0.000 0.000 0.213 306 L C 0.015 176.863 176.870 -0.036 0.000 1.053 306 L CA -0.112 54.652 54.840 -0.128 0.000 0.847 306 L CB 0.211 42.218 42.059 -0.087 0.000 1.075 306 L HN 0.022 nan 8.230 nan 0.000 0.479 307 Y N -1.557 118.740 120.300 -0.005 0.000 2.609 307 Y HA 0.686 5.236 4.550 0.000 0.000 0.336 307 Y C -0.726 175.170 175.900 -0.006 0.000 1.129 307 Y CA -1.582 56.516 58.100 -0.004 0.000 1.040 307 Y CB 0.955 39.412 38.460 -0.005 0.000 1.310 307 Y HN -0.077 nan 8.280 nan 0.000 0.460 308 T N -1.065 113.617 114.554 0.214 0.000 2.894 308 T HA 0.651 5.001 4.350 0.000 0.000 0.309 308 T C -1.743 173.029 174.700 0.120 0.000 1.208 308 T CA -0.930 61.256 62.100 0.144 0.000 1.016 308 T CB 1.333 70.230 68.868 0.048 0.000 1.192 308 T HN 0.737 nan 8.240 nan 0.000 0.491 309 V N 2.066 122.032 119.914 0.086 0.000 2.348 309 V HA 0.457 4.577 4.120 0.000 0.000 0.270 309 V C 0.397 176.500 176.094 0.015 0.000 1.037 309 V CA -0.529 61.798 62.300 0.045 0.000 0.872 309 V CB 0.762 32.602 31.823 0.027 0.000 1.002 309 V HN 0.990 nan 8.190 nan 0.000 0.464 310 E N 3.549 123.762 120.200 0.022 0.000 2.191 310 E HA 0.605 4.955 4.350 0.000 0.000 0.278 310 E C -0.374 176.233 176.600 0.011 0.000 0.972 310 E CA -0.334 56.073 56.400 0.011 0.000 0.804 310 E CB 1.469 31.185 29.700 0.027 0.000 1.110 310 E HN 0.802 nan 8.360 nan 0.000 0.394 311 S N 1.725 117.413 115.700 -0.021 0.000 2.566 311 S HA 0.729 5.199 4.470 0.000 0.000 0.298 311 S C 0.046 174.682 174.600 0.059 0.000 1.083 311 S CA -0.925 57.271 58.200 -0.007 0.000 0.978 311 S CB 1.586 64.620 63.200 -0.277 0.000 1.073 311 S HN 0.582 nan 8.310 nan 0.000 0.491 312 K N 0.000 120.507 120.400 0.179 0.000 2.780 312 K HA 0.000 4.320 4.320 0.000 0.000 0.191 312 K CA 0.000 56.378 56.287 0.152 0.000 0.838 312 K CB 0.000 32.597 32.500 0.162 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543