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 2bbv_1_B DATA FIRST_RESID 56 DATA SEQUENCE LTRLSQPGLA FLKCAFAPPD FNTDPGKGIP DRFEGKVVTR KDVLNQSINF DATA SEQUENCE TANRDTFILI APTPGVAYWV ADVPAGTFPI STTTFNAVNF PGFNSMFGNA DATA SEQUENCE AASRSDQVSS FRYASMNVGI YPTSNLMQFA GSITVWKCPV KLSNVQFPVA DATA SEQUENCE TTPATSALVH TLVGLDGVLA VGPDNFSESF IKGVFSQSVC NEPDFEFSDI DATA SEQUENCE LEGIQTLPPA NVTVATSGQP FNLAAGAEAV SGIVGWGNMD TIVIRVSAPT DATA SEQUENCE GAVNSAILKT WACLEYRPNP NAMLYQFGHD SPPCDEVALQ EYRTVARSLP DATA SEQUENCE VAVIAAQN 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.883 176.870 0.022 0.000 1.165 56 L CA 0.000 54.855 54.840 0.024 0.000 0.813 56 L CB 0.000 42.078 42.059 0.032 0.000 0.961 57 T N 1.026 115.591 114.554 0.018 0.000 3.221 57 T HA 0.344 4.694 4.350 0.000 0.000 0.246 57 T C 1.192 175.902 174.700 0.015 0.000 0.952 57 T CA 0.095 62.203 62.100 0.015 0.000 0.994 57 T CB -0.124 68.751 68.868 0.011 0.000 1.127 57 T HN 0.429 nan 8.240 nan 0.000 0.549 58 R N -0.395 120.118 120.500 0.020 0.000 2.561 58 R HA 0.326 4.666 4.340 0.000 0.000 0.213 58 R C 0.088 176.403 176.300 0.026 0.000 0.885 58 R CA -0.225 55.889 56.100 0.022 0.000 1.002 58 R CB 0.458 30.774 30.300 0.026 0.000 1.432 58 R HN 0.249 nan 8.270 nan 0.000 0.651 59 L N 2.553 123.795 121.223 0.032 0.000 2.426 59 L HA 0.149 4.489 4.340 0.000 0.000 0.271 59 L C 0.443 177.326 176.870 0.022 0.000 1.169 59 L CA -0.217 54.646 54.840 0.038 0.000 0.836 59 L CB 1.172 43.264 42.059 0.054 0.000 1.112 59 L HN 0.132 nan 8.230 nan 0.000 0.465 60 S N 1.009 116.719 115.700 0.016 0.000 2.617 60 S HA 0.120 4.590 4.470 0.000 0.000 0.269 60 S C 0.711 175.310 174.600 -0.003 0.000 1.292 60 S CA -0.865 57.335 58.200 -0.001 0.000 1.010 60 S CB 1.329 64.521 63.200 -0.014 0.000 0.944 60 S HN 0.544 nan 8.310 nan 0.000 0.536 61 Q N 1.113 120.904 119.800 -0.014 0.000 2.133 61 Q HA -0.096 4.244 4.340 0.000 0.000 0.208 61 Q C -0.681 175.304 176.000 -0.026 0.000 0.991 61 Q CA 2.061 57.851 55.803 -0.022 0.000 0.867 61 Q CB -1.864 26.855 28.738 -0.031 0.000 0.911 61 Q HN 0.656 nan 8.270 nan 0.000 0.417 62 P HA 0.092 nan 4.420 nan 0.000 0.228 62 P C 1.157 178.461 177.300 0.007 0.000 1.166 62 P CA 1.249 64.331 63.100 -0.031 0.000 0.812 62 P CB -0.259 31.405 31.700 -0.061 0.000 0.857 63 G N 0.965 109.769 108.800 0.007 0.000 2.440 63 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 63 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 63 G C 1.434 176.427 174.900 0.154 0.000 1.154 63 G CA 0.759 45.895 45.100 0.060 0.000 0.767 63 G HN 0.289 nan 8.290 nan 0.000 0.552 64 L N 0.709 121.982 121.223 0.084 0.000 2.156 64 L HA 0.344 4.684 4.340 0.000 0.000 0.208 64 L C 2.946 179.838 176.870 0.036 0.000 1.095 64 L CA 1.853 56.734 54.840 0.070 0.000 0.770 64 L CB -0.275 41.803 42.059 0.033 0.000 0.914 64 L HN 0.183 nan 8.230 nan 0.000 0.439 65 A N -0.649 122.177 122.820 0.011 0.000 1.969 65 A HA -0.194 4.126 4.320 0.000 0.000 0.218 65 A C 2.138 179.739 177.584 0.027 0.000 1.169 65 A CA 1.404 53.414 52.037 -0.046 0.000 0.635 65 A CB -1.039 17.922 19.000 -0.064 0.000 0.810 65 A HN 0.572 nan 8.150 nan 0.000 0.445 66 F N 0.873 120.779 119.950 -0.073 0.000 2.069 66 F HA -0.171 4.356 4.527 0.000 0.000 0.298 66 F C 1.863 177.653 175.800 -0.015 0.000 1.113 66 F CA 1.690 59.646 58.000 -0.074 0.000 1.214 66 F CB -0.549 38.388 39.000 -0.104 0.000 0.978 66 F HN 0.146 nan 8.300 nan 0.000 0.474 67 L N -0.117 121.111 121.223 0.008 0.000 2.083 67 L HA -0.240 4.100 4.340 0.000 0.000 0.209 67 L C 2.509 179.414 176.870 0.059 0.000 1.083 67 L CA 1.614 56.472 54.840 0.029 0.000 0.752 67 L CB -0.664 41.518 42.059 0.206 0.000 0.899 67 L HN 0.150 nan 8.230 nan 0.000 0.433 68 K N -0.847 119.557 120.400 0.007 0.000 2.001 68 K HA -0.209 4.111 4.320 0.000 0.000 0.208 68 K C 2.286 178.869 176.600 -0.029 0.000 1.048 68 K CA 1.746 58.024 56.287 -0.014 0.000 0.932 68 K CB -0.473 31.850 32.500 -0.294 0.000 0.715 68 K HN 0.338 nan 8.250 nan 0.000 0.437 69 C N 0.867 120.108 119.300 -0.099 0.000 2.429 69 C HA -0.058 4.402 4.460 0.000 0.000 0.277 69 C C 2.779 177.679 174.990 -0.150 0.000 1.262 69 C CA 1.037 60.005 59.018 -0.084 0.000 1.733 69 C CB -0.962 26.753 27.740 -0.040 0.000 2.010 69 C HN 0.524 nan 8.230 nan 0.000 0.483 70 A N -0.358 122.274 122.820 -0.313 0.000 1.873 70 A HA -0.079 4.241 4.320 0.000 0.000 0.218 70 A C 1.748 178.913 177.584 -0.700 0.000 1.193 70 A CA 2.265 53.916 52.037 -0.644 0.000 0.629 70 A CB -0.769 17.551 19.000 -1.133 0.000 0.826 70 A HN 0.644 nan 8.150 nan 0.000 0.447 71 F N -2.277 117.654 119.950 -0.031 0.000 2.712 71 F HA 0.516 5.043 4.527 0.000 0.000 0.297 71 F C 1.268 177.101 175.800 0.055 0.000 1.114 71 F CA 0.272 58.280 58.000 0.012 0.000 1.305 71 F CB 0.452 39.441 39.000 -0.017 0.000 1.086 71 F HN 0.175 nan 8.300 nan 0.000 0.599 72 A N 0.593 123.518 122.820 0.176 0.000 3.355 72 A HA 0.471 4.791 4.320 0.000 0.000 0.290 72 A C -2.023 175.568 177.584 0.012 0.000 0.973 72 A CA -0.991 51.070 52.037 0.040 0.000 0.933 72 A CB -0.263 18.784 19.000 0.078 0.000 1.138 72 A HN -0.082 nan 8.150 nan 0.000 0.490 73 P HA -0.087 nan 4.420 nan 0.000 0.215 73 P C -1.478 175.711 177.300 -0.184 0.000 1.157 73 P CA 1.667 64.621 63.100 -0.243 0.000 0.863 73 P CB -0.859 30.375 31.700 -0.777 0.000 0.787 74 P HA -0.071 nan 4.420 nan 0.000 0.236 74 P C 0.212 177.391 177.300 -0.202 0.000 1.172 74 P CA 1.226 64.233 63.100 -0.157 0.000 0.759 74 P CB -0.539 31.029 31.700 -0.220 0.000 0.843 75 D N -1.410 118.786 120.400 -0.340 0.000 2.342 75 D HA 0.160 4.800 4.640 0.000 0.000 0.221 75 D C -0.144 175.583 176.300 -0.955 0.000 1.101 75 D CA 0.344 53.954 54.000 -0.650 0.000 0.837 75 D CB -0.240 40.020 40.800 -0.901 0.000 0.938 75 D HN 0.154 nan 8.370 nan 0.000 0.508 76 F N -0.369 119.552 119.950 -0.049 0.000 2.578 76 F HA 0.218 4.745 4.527 0.000 0.000 0.311 76 F C 1.260 177.058 175.800 -0.004 0.000 1.094 76 F CA -1.279 56.706 58.000 -0.024 0.000 0.923 76 F CB 1.300 40.287 39.000 -0.023 0.000 1.230 76 F HN -0.402 nan 8.300 nan 0.000 0.450 77 N N 0.650 119.456 118.700 0.177 0.000 2.091 77 N HA -0.166 4.574 4.740 0.000 0.000 0.193 77 N C 0.226 175.800 175.510 0.106 0.000 1.021 77 N CA 1.929 55.040 53.050 0.102 0.000 0.862 77 N CB 0.095 38.629 38.487 0.079 0.000 1.018 77 N HN 0.767 nan 8.380 nan 0.000 0.429 78 T N -2.944 111.685 114.554 0.125 0.000 2.993 78 T HA 0.153 4.503 4.350 0.000 0.000 0.312 78 T C -1.279 173.471 174.700 0.083 0.000 1.115 78 T CA -1.006 61.149 62.100 0.093 0.000 1.027 78 T CB 1.265 70.162 68.868 0.050 0.000 1.116 78 T HN -0.004 nan 8.240 nan 0.000 0.464 79 D N 4.065 124.514 120.400 0.082 0.000 2.479 79 D HA 0.081 4.721 4.640 0.000 0.000 0.257 79 D C -0.902 175.378 176.300 -0.034 0.000 1.230 79 D CA -1.003 53.024 54.000 0.044 0.000 0.912 79 D CB 1.473 42.320 40.800 0.079 0.000 1.130 79 D HN 0.407 nan 8.370 nan 0.000 0.515 80 P HA -0.011 nan 4.420 nan 0.000 0.215 80 P C 0.551 177.796 177.300 -0.092 0.000 1.157 80 P CA 0.158 63.161 63.100 -0.162 0.000 0.859 80 P CB -0.180 31.331 31.700 -0.315 0.000 0.786 81 G N 1.845 110.606 108.800 -0.064 0.000 2.764 81 G HA2 -0.146 3.814 3.960 0.000 0.000 0.264 81 G HA3 -0.146 3.814 3.960 0.000 0.000 0.264 81 G C 0.434 175.330 174.900 -0.007 0.000 0.517 81 G CA 0.328 45.425 45.100 -0.005 0.000 1.109 81 G HN 0.519 nan 8.290 nan 0.000 0.249 82 K N 2.356 122.759 120.400 0.005 0.000 2.702 82 K HA 0.499 4.819 4.320 0.000 0.000 0.182 82 K C 0.505 177.114 176.600 0.016 0.000 1.167 82 K CA -0.147 56.118 56.287 -0.036 0.000 1.128 82 K CB 0.351 32.789 32.500 -0.103 0.000 0.838 82 K HN 2.031 nan 8.250 nan 0.000 0.491 83 G N 1.503 110.339 108.800 0.060 0.000 2.555 83 G HA2 -0.076 3.884 3.960 0.000 0.000 0.686 83 G HA3 -0.076 3.884 3.960 0.000 0.000 0.686 83 G C -1.106 173.699 174.900 -0.158 0.000 1.275 83 G CA -1.108 44.015 45.100 0.038 0.000 0.871 83 G HN 0.150 nan 8.290 nan 0.000 0.603 84 I N 2.442 122.830 120.570 -0.303 0.000 2.322 84 I HA 0.267 4.437 4.170 0.000 0.000 0.292 84 I C -1.338 174.388 176.117 -0.651 0.000 1.060 84 I CA -1.881 58.962 61.300 -0.761 0.000 1.309 84 I CB 1.709 39.240 38.000 -0.782 0.000 1.415 84 I HN 0.273 nan 8.210 nan 0.000 0.492 85 P HA 0.021 nan 4.420 nan 0.000 0.249 85 P C -0.917 176.157 177.300 -0.377 0.000 1.686 85 P CA -0.085 62.735 63.100 -0.467 0.000 0.873 85 P CB -0.550 30.913 31.700 -0.393 0.000 1.828 86 D N -0.865 119.332 120.400 -0.338 0.000 2.567 86 D HA 0.157 4.797 4.640 0.000 0.000 0.275 86 D C 1.347 177.608 176.300 -0.065 0.000 1.195 86 D CA -0.913 52.977 54.000 -0.184 0.000 1.087 86 D CB 0.640 41.347 40.800 -0.155 0.000 1.165 86 D HN -0.267 nan 8.370 nan 0.000 0.609 87 R N -1.140 119.362 120.500 0.003 0.000 2.081 87 R HA 0.063 4.403 4.340 0.000 0.000 0.235 87 R C 0.559 176.908 176.300 0.082 0.000 1.131 87 R CA 0.434 56.557 56.100 0.038 0.000 0.960 87 R CB -0.843 29.492 30.300 0.058 0.000 0.856 87 R HN 0.457 nan 8.270 nan 0.000 0.436 88 F N 1.414 121.362 119.950 -0.003 0.000 2.572 88 F HA 0.008 4.535 4.527 0.000 0.000 0.370 88 F C -0.106 175.711 175.800 0.028 0.000 1.103 88 F CA 0.484 58.514 58.000 0.049 0.000 1.286 88 F CB 0.583 39.669 39.000 0.143 0.000 1.105 88 F HN 0.156 nan 8.300 nan 0.000 0.583 89 E N 4.020 123.760 120.200 -0.767 0.000 3.191 89 E HA 0.216 4.566 4.350 0.000 0.000 0.192 89 E C 0.497 176.668 176.600 -0.714 0.000 0.972 89 E CA -0.361 55.714 56.400 -0.542 0.000 1.266 89 E CB 0.498 30.049 29.700 -0.250 0.000 1.076 89 E HN 0.795 nan 8.360 nan 0.000 0.462 90 G N 1.042 108.896 108.800 -1.577 0.000 2.653 90 G HA2 0.091 4.051 3.960 0.000 0.000 0.265 90 G HA3 0.091 4.051 3.960 0.000 0.000 0.265 90 G C 0.119 174.867 174.900 -0.254 0.000 1.237 90 G CA -0.465 44.124 45.100 -0.852 0.000 0.946 90 G HN -0.091 nan 8.290 nan 0.000 0.522 91 K N -0.186 120.169 120.400 -0.075 0.000 2.368 91 K HA 0.346 4.666 4.320 0.000 0.000 0.282 91 K C 0.149 176.727 176.600 -0.038 0.000 1.035 91 K CA 0.073 56.314 56.287 -0.076 0.000 0.973 91 K CB 0.865 33.316 32.500 -0.082 0.000 0.957 91 K HN 0.512 nan 8.250 nan 0.000 0.474 92 V N 0.027 119.846 119.914 -0.158 0.000 3.226 92 V HA 0.681 4.801 4.120 0.000 0.000 0.304 92 V C -1.093 174.812 176.094 -0.315 0.000 1.336 92 V CA -1.044 61.172 62.300 -0.140 0.000 1.066 92 V CB 2.116 33.930 31.823 -0.016 0.000 1.087 92 V HN 0.362 nan 8.190 nan 0.000 0.451 93 V N -0.479 119.351 119.914 -0.139 0.000 2.482 93 V HA 0.818 4.938 4.120 0.000 0.000 0.295 93 V C -0.023 176.109 176.094 0.064 0.000 1.026 93 V CA 0.253 62.518 62.300 -0.059 0.000 0.856 93 V CB 0.792 32.625 31.823 0.016 0.000 1.001 93 V HN 1.491 nan 8.190 nan 0.000 0.424 94 T N 2.239 116.838 114.554 0.074 0.000 2.780 94 T HA 0.686 5.036 4.350 0.000 0.000 0.294 94 T C -0.246 174.527 174.700 0.121 0.000 0.949 94 T CA -0.484 61.699 62.100 0.138 0.000 1.074 94 T CB 1.271 70.279 68.868 0.233 0.000 0.910 94 T HN 1.020 nan 8.240 nan 0.000 0.501 95 R N 2.166 122.739 120.500 0.122 0.000 2.494 95 R HA 0.460 4.800 4.340 0.000 0.000 0.305 95 R C -0.727 175.583 176.300 0.018 0.000 0.959 95 R CA -0.755 55.392 56.100 0.078 0.000 0.864 95 R CB 1.007 31.395 30.300 0.147 0.000 1.159 95 R HN 0.654 nan 8.270 nan 0.000 0.446 96 K N 4.069 124.457 120.400 -0.020 0.000 2.473 96 K HA 0.242 4.562 4.320 0.000 0.000 0.246 96 K C -1.207 175.317 176.600 -0.126 0.000 1.011 96 K CA -0.800 55.469 56.287 -0.030 0.000 0.984 96 K CB 1.442 33.960 32.500 0.030 0.000 1.250 96 K HN 0.550 nan 8.250 nan 0.000 0.454 97 D N 2.405 122.621 120.400 -0.308 0.000 2.308 97 D HA 0.221 4.861 4.640 0.000 0.000 0.251 97 D C -0.150 175.761 176.300 -0.649 0.000 1.127 97 D CA -0.142 53.409 54.000 -0.749 0.000 0.876 97 D CB 1.940 41.807 40.800 -1.554 0.000 1.176 97 D HN 0.039 nan 8.370 nan 0.000 0.446 98 V N 2.691 122.421 119.914 -0.307 0.000 2.789 98 V HA 0.393 4.513 4.120 0.000 0.000 0.311 98 V C -0.655 175.607 176.094 0.279 0.000 1.073 98 V CA -0.908 61.390 62.300 -0.003 0.000 0.921 98 V CB 2.346 34.124 31.823 -0.074 0.000 1.009 98 V HN 0.296 nan 8.190 nan 0.000 0.426 99 L N 4.052 125.448 121.223 0.287 0.000 2.381 99 L HA 0.687 5.027 4.340 0.000 0.000 0.274 99 L C -0.838 176.017 176.870 -0.025 0.000 0.988 99 L CA -0.107 54.827 54.840 0.156 0.000 0.824 99 L CB 1.861 43.954 42.059 0.058 0.000 1.263 99 L HN 0.678 nan 8.230 nan 0.000 0.410 100 N N 3.449 122.138 118.700 -0.018 0.000 2.372 100 N HA 0.653 5.393 4.740 0.000 0.000 0.285 100 N C -1.562 173.943 175.510 -0.008 0.000 1.008 100 N CA -0.452 52.575 53.050 -0.039 0.000 0.880 100 N CB 1.649 40.113 38.487 -0.038 0.000 1.239 100 N HN 0.611 nan 8.380 nan 0.000 0.484 101 Q N 1.053 120.849 119.800 -0.007 0.000 2.268 101 Q HA 0.407 4.747 4.340 0.000 0.000 0.266 101 Q C -1.369 174.622 176.000 -0.015 0.000 1.006 101 Q CA -0.569 55.232 55.803 -0.004 0.000 0.824 101 Q CB 1.292 30.042 28.738 0.019 0.000 1.306 101 Q HN 0.519 nan 8.270 nan 0.000 0.424 102 S N 3.775 119.463 115.700 -0.020 0.000 2.499 102 S HA 0.552 5.022 4.470 0.000 0.000 0.275 102 S C -0.503 174.053 174.600 -0.074 0.000 1.257 102 S CA -0.345 57.839 58.200 -0.025 0.000 1.050 102 S CB 0.356 63.547 63.200 -0.016 0.000 0.937 102 S HN 0.552 nan 8.310 nan 0.000 0.490 103 I N 3.261 123.754 120.570 -0.128 0.000 2.692 103 I HA 0.383 4.553 4.170 0.000 0.000 0.293 103 I C -1.701 174.195 176.117 -0.368 0.000 1.200 103 I CA -0.720 60.411 61.300 -0.281 0.000 1.036 103 I CB 1.653 39.409 38.000 -0.407 0.000 1.258 103 I HN 0.441 nan 8.210 nan 0.000 0.421 104 N N 7.317 125.825 118.700 -0.319 0.000 2.469 104 N HA 0.337 5.077 4.740 0.000 0.000 0.253 104 N C -1.256 174.085 175.510 -0.281 0.000 0.970 104 N CA -0.327 52.588 53.050 -0.224 0.000 0.940 104 N CB 1.227 39.658 38.487 -0.093 0.000 1.128 104 N HN 0.345 nan 8.380 nan 0.000 0.503 105 F N 1.047 120.974 119.950 -0.039 0.000 2.543 105 F HA 0.025 4.552 4.527 0.000 0.000 0.375 105 F C 1.628 177.383 175.800 -0.074 0.000 1.075 105 F CA -0.020 57.944 58.000 -0.060 0.000 1.225 105 F CB 0.142 39.082 39.000 -0.100 0.000 1.099 105 F HN 0.176 nan 8.300 nan 0.000 0.561 106 T N 3.630 118.243 114.554 0.098 0.000 2.902 106 T HA 0.339 4.689 4.350 0.000 0.000 0.301 106 T C 0.419 175.135 174.700 0.027 0.000 1.012 106 T CA -0.444 61.678 62.100 0.037 0.000 1.151 106 T CB 0.429 69.315 68.868 0.029 0.000 0.946 106 T HN 0.728 nan 8.240 nan 0.000 0.542 107 A N 3.625 126.444 122.820 -0.002 0.000 2.425 107 A HA 0.464 4.784 4.320 0.000 0.000 0.249 107 A C 1.142 178.714 177.584 -0.020 0.000 1.084 107 A CA -0.397 51.627 52.037 -0.023 0.000 0.781 107 A CB -0.401 18.580 19.000 -0.031 0.000 1.019 107 A HN 0.970 nan 8.150 nan 0.000 0.490 108 N N -0.577 118.104 118.700 -0.031 0.000 2.741 108 N HA -0.143 4.597 4.740 0.000 0.000 0.250 108 N C -0.394 175.106 175.510 -0.016 0.000 1.115 108 N CA 1.429 54.463 53.050 -0.027 0.000 0.724 108 N CB -0.786 37.688 38.487 -0.022 0.000 1.090 108 N HN 0.730 nan 8.380 nan 0.000 0.558 109 R N -0.267 120.226 120.500 -0.012 0.000 2.867 109 R HA 0.448 4.788 4.340 0.000 0.000 0.268 109 R C -1.265 175.034 176.300 -0.002 0.000 1.014 109 R CA -0.612 55.490 56.100 0.005 0.000 0.946 109 R CB 0.981 31.294 30.300 0.022 0.000 1.208 109 R HN 0.100 nan 8.270 nan 0.000 0.477 110 D N 0.586 121.003 120.400 0.027 0.000 2.414 110 D HA 0.273 4.913 4.640 0.000 0.000 0.232 110 D C -0.808 175.551 176.300 0.099 0.000 1.070 110 D CA 0.073 54.079 54.000 0.010 0.000 0.839 110 D CB 1.535 42.377 40.800 0.070 0.000 1.079 110 D HN 0.164 nan 8.370 nan 0.000 0.521 111 T N 2.526 117.078 114.554 -0.002 0.000 2.771 111 T HA 0.358 4.708 4.350 0.000 0.000 0.291 111 T C -0.189 174.502 174.700 -0.015 0.000 0.954 111 T CA -0.244 61.918 62.100 0.103 0.000 1.045 111 T CB 0.260 69.260 68.868 0.220 0.000 0.917 111 T HN 0.074 nan 8.240 nan 0.000 0.484 112 F N 2.978 122.980 119.950 0.086 0.000 2.426 112 F HA 0.566 5.093 4.527 0.000 0.000 0.348 112 F C 0.169 176.145 175.800 0.293 0.000 1.124 112 F CA -1.017 57.090 58.000 0.178 0.000 1.008 112 F CB 0.902 40.057 39.000 0.258 0.000 1.139 112 F HN 0.361 nan 8.300 nan 0.000 0.452 113 I N 4.871 125.622 120.570 0.302 0.000 2.474 113 I HA 0.419 4.589 4.170 0.000 0.000 0.294 113 I C -0.993 175.259 176.117 0.226 0.000 1.005 113 I CA -0.631 60.850 61.300 0.302 0.000 1.113 113 I CB 1.813 39.882 38.000 0.114 0.000 1.289 113 I HN 0.322 nan 8.210 nan 0.000 0.436 114 L N 6.554 127.964 121.223 0.312 0.000 2.333 114 L HA 0.540 4.880 4.340 0.000 0.000 0.280 114 L C -0.607 176.401 176.870 0.230 0.000 1.004 114 L CA -0.688 54.255 54.840 0.173 0.000 0.820 114 L CB 1.811 43.928 42.059 0.096 0.000 1.247 114 L HN 0.418 nan 8.230 nan 0.000 0.416 115 I N 3.314 123.943 120.570 0.099 0.000 2.361 115 I HA 0.412 4.582 4.170 0.000 0.000 0.282 115 I C 0.439 176.560 176.117 0.006 0.000 1.075 115 I CA 0.006 61.362 61.300 0.094 0.000 1.205 115 I CB 1.111 39.139 38.000 0.048 0.000 1.406 115 I HN 0.608 nan 8.210 nan 0.000 0.481 116 A N 9.089 131.914 122.820 0.009 0.000 2.306 116 A HA 0.751 5.071 4.320 0.000 0.000 0.330 116 A C -2.170 175.171 177.584 -0.404 0.000 1.146 116 A CA -1.439 50.426 52.037 -0.286 0.000 0.827 116 A CB 0.699 19.423 19.000 -0.459 0.000 1.178 116 A HN 0.457 nan 8.150 nan 0.000 0.490 117 P HA 0.091 nan 4.420 nan 0.000 0.220 117 P C -0.194 176.844 177.300 -0.437 0.000 1.778 117 P CA 0.180 62.794 63.100 -0.811 0.000 0.912 117 P CB -0.851 30.275 31.700 -0.957 0.000 1.861 118 T N -1.439 112.974 114.554 -0.235 0.000 2.832 118 T HA 0.416 4.766 4.350 0.000 0.000 0.313 118 T C -2.700 172.076 174.700 0.128 0.000 1.035 118 T CA -2.883 59.210 62.100 -0.011 0.000 0.950 118 T CB 0.252 69.229 68.868 0.182 0.000 0.984 118 T HN -0.048 nan 8.240 nan 0.000 0.486 119 P HA 0.271 nan 4.420 nan 0.000 0.264 119 P C 1.307 178.636 177.300 0.047 0.000 1.183 119 P CA 1.061 64.123 63.100 -0.063 0.000 0.763 119 P CB 0.300 31.698 31.700 -0.503 0.000 0.807 120 G N 1.354 110.368 108.800 0.357 0.000 2.299 120 G HA2 -0.211 3.750 3.960 0.000 0.000 0.237 120 G HA3 -0.211 3.750 3.960 0.000 0.000 0.237 120 G C 0.004 175.219 174.900 0.524 0.000 1.027 120 G CA 0.160 45.615 45.100 0.591 0.000 0.619 120 G HN 0.803 nan 8.290 nan 0.000 0.513 121 V N -0.913 119.150 119.914 0.247 0.000 2.409 121 V HA 0.893 5.013 4.120 0.000 0.000 0.291 121 V C 1.097 177.020 176.094 -0.285 0.000 1.020 121 V CA 0.203 62.414 62.300 -0.149 0.000 0.848 121 V CB 1.114 32.660 31.823 -0.461 0.000 0.990 121 V HN 1.535 nan 8.190 nan 0.000 0.430 122 A N 5.447 127.840 122.820 -0.711 0.000 1.845 122 A HA 0.223 4.543 4.320 0.000 0.000 0.215 122 A C 0.850 178.245 177.584 -0.314 0.000 1.195 122 A CA 2.179 53.623 52.037 -0.988 0.000 0.616 122 A CB -0.469 17.858 19.000 -1.122 0.000 0.832 122 A HN 1.801 nan 8.150 nan 0.000 0.443 123 Y N -6.249 113.797 120.300 -0.423 0.000 2.705 123 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 123 Y C -1.855 173.868 175.900 -0.294 0.000 1.221 123 Y CA -2.588 55.402 58.100 -0.184 0.000 1.059 123 Y CB 0.260 38.674 38.460 -0.077 0.000 1.298 123 Y HN 0.089 nan 8.280 nan 0.000 0.459 124 W N 1.828 123.230 121.300 0.170 0.000 2.619 124 W HA 0.725 5.385 4.660 0.000 0.000 0.327 124 W C -1.213 175.586 176.519 0.467 0.000 1.027 124 W CA -0.970 56.497 57.345 0.203 0.000 1.233 124 W CB 2.045 31.634 29.460 0.215 0.000 1.370 124 W HN 0.565 nan 8.180 nan 0.000 0.453 125 V N 2.788 123.022 119.914 0.534 0.000 3.001 125 V HA 0.963 5.083 4.120 0.000 0.000 0.314 125 V C -1.008 175.166 176.094 0.133 0.000 1.099 125 V CA -0.948 61.630 62.300 0.463 0.000 0.989 125 V CB 1.922 34.010 31.823 0.441 0.000 1.040 125 V HN 0.736 nan 8.190 nan 0.000 0.434 126 A N 3.645 126.438 122.820 -0.045 0.000 2.605 126 A HA 0.766 5.086 4.320 0.000 0.000 0.294 126 A C -1.698 175.828 177.584 -0.096 0.000 1.062 126 A CA -0.138 51.706 52.037 -0.321 0.000 0.682 126 A CB 1.797 20.121 19.000 -1.127 0.000 1.278 126 A HN 1.213 nan 8.150 nan 0.000 0.410 127 D N -0.797 119.553 120.400 -0.082 0.000 2.601 127 D HA 0.710 5.350 4.640 0.000 0.000 0.230 127 D C -0.325 175.963 176.300 -0.021 0.000 1.106 127 D CA -0.456 53.560 54.000 0.028 0.000 0.873 127 D CB 2.122 42.957 40.800 0.058 0.000 1.515 127 D HN 1.390 nan 8.370 nan 0.000 0.468 128 V N -3.478 116.459 119.914 0.038 0.000 3.159 128 V HA 0.743 4.863 4.120 0.000 0.000 0.308 128 V C -2.960 173.150 176.094 0.027 0.000 1.190 128 V CA -2.755 59.548 62.300 0.005 0.000 1.037 128 V CB 1.679 33.480 31.823 -0.037 0.000 1.060 128 V HN 0.462 nan 8.190 nan 0.000 0.437 129 P HA 0.240 nan 4.420 nan 0.000 0.261 129 P C 0.142 177.449 177.300 0.012 0.000 1.183 129 P CA 0.786 63.891 63.100 0.008 0.000 0.761 129 P CB 0.126 31.829 31.700 0.005 0.000 0.785 130 A N 4.069 126.891 122.820 0.003 0.000 2.603 130 A HA 0.328 4.648 4.320 0.000 0.000 0.235 130 A C 1.666 179.244 177.584 -0.010 0.000 1.035 130 A CA 0.955 52.986 52.037 -0.010 0.000 0.755 130 A CB -1.317 17.670 19.000 -0.021 0.000 0.954 130 A HN 0.914 nan 8.150 nan 0.000 0.511 131 G N 1.168 109.952 108.800 -0.027 0.000 2.176 131 G HA2 -0.117 3.843 3.960 0.000 0.000 0.253 131 G HA3 -0.117 3.843 3.960 0.000 0.000 0.253 131 G C 0.576 175.475 174.900 -0.001 0.000 0.979 131 G CA 1.218 46.307 45.100 -0.019 0.000 0.641 131 G HN 2.425 nan 8.290 nan 0.000 0.530 132 T N -2.104 112.443 114.554 -0.012 0.000 2.940 132 T HA 0.817 5.167 4.350 0.000 0.000 0.288 132 T C -0.375 174.286 174.700 -0.066 0.000 1.045 132 T CA -0.922 61.196 62.100 0.031 0.000 1.018 132 T CB 2.441 71.333 68.868 0.041 0.000 1.151 132 T HN 0.386 nan 8.240 nan 0.000 0.529 133 F N 0.470 120.422 119.950 0.003 0.000 2.575 133 F HA 0.601 5.128 4.527 0.000 0.000 0.330 133 F C -2.207 173.429 175.800 -0.275 0.000 1.056 133 F CA -2.547 55.343 58.000 -0.183 0.000 0.964 133 F CB 1.560 40.524 39.000 -0.060 0.000 1.258 133 F HN 0.395 nan 8.300 nan 0.000 0.484 134 P HA 0.055 nan 4.420 nan 0.000 0.261 134 P C -0.522 176.771 177.300 -0.011 0.000 1.183 134 P CA 0.286 63.222 63.100 -0.273 0.000 0.761 134 P CB 0.070 31.412 31.700 -0.596 0.000 0.785 135 I N -0.389 120.192 120.570 0.017 0.000 2.924 135 I HA 0.344 4.514 4.170 0.000 0.000 0.316 135 I C 1.375 177.576 176.117 0.140 0.000 1.014 135 I CA -0.671 60.680 61.300 0.085 0.000 1.106 135 I CB 1.772 39.801 38.000 0.048 0.000 1.311 135 I HN 0.267 nan 8.210 nan 0.000 0.502 136 S N 0.774 116.551 115.700 0.128 0.000 2.440 136 S HA -0.198 4.272 4.470 0.000 0.000 0.240 136 S C 1.538 176.204 174.600 0.110 0.000 1.014 136 S CA 1.911 60.186 58.200 0.125 0.000 0.980 136 S CB -0.871 62.367 63.200 0.063 0.000 0.775 136 S HN 0.884 nan 8.310 nan 0.000 0.499 137 T N 1.557 116.159 114.554 0.080 0.000 3.129 137 T HA 0.175 4.525 4.350 0.000 0.000 0.251 137 T C 0.250 174.981 174.700 0.051 0.000 1.117 137 T CA 0.343 62.475 62.100 0.055 0.000 1.034 137 T CB -0.384 68.502 68.868 0.030 0.000 0.968 137 T HN 0.573 nan 8.240 nan 0.000 0.526 138 T N 1.970 116.564 114.554 0.066 0.000 2.910 138 T HA 0.407 4.757 4.350 0.000 0.000 0.293 138 T C -0.119 174.629 174.700 0.081 0.000 1.015 138 T CA -0.195 61.906 62.100 0.002 0.000 1.094 138 T CB 1.375 70.185 68.868 -0.097 0.000 0.968 138 T HN -0.014 nan 8.240 nan 0.000 0.521 139 T N 2.654 117.208 114.554 -0.001 0.000 2.841 139 T HA 0.492 4.842 4.350 0.000 0.000 0.285 139 T C -0.747 173.980 174.700 0.046 0.000 0.991 139 T CA -0.458 61.712 62.100 0.117 0.000 0.966 139 T CB 0.370 69.298 68.868 0.100 0.000 0.962 139 T HN 0.329 nan 8.240 nan 0.000 0.438 140 F N 2.826 122.889 119.950 0.189 0.000 2.396 140 F HA 0.423 4.950 4.527 0.000 0.000 0.343 140 F C 1.031 177.033 175.800 0.337 0.000 1.104 140 F CA -0.577 57.574 58.000 0.252 0.000 1.161 140 F CB 0.816 40.002 39.000 0.310 0.000 1.146 140 F HN 0.461 nan 8.300 nan 0.000 0.522 141 N N 0.879 119.795 118.700 0.360 0.000 2.430 141 N HA 0.683 5.423 4.740 0.000 0.000 0.298 141 N C -1.029 174.516 175.510 0.058 0.000 1.130 141 N CA -0.725 52.450 53.050 0.209 0.000 0.894 141 N CB 1.397 39.912 38.487 0.048 0.000 1.209 141 N HN 0.646 nan 8.380 nan 0.000 0.503 142 A N 0.882 123.521 122.820 -0.302 0.000 2.310 142 A HA 0.539 4.859 4.320 0.000 0.000 0.299 142 A C -0.673 176.438 177.584 -0.788 0.000 1.147 142 A CA -0.461 50.961 52.037 -1.026 0.000 0.818 142 A CB 0.451 18.606 19.000 -1.407 0.000 1.096 142 A HN 0.448 nan 8.150 nan 0.000 0.495 143 V N 4.287 123.607 119.914 -0.991 0.000 2.326 143 V HA 0.201 4.321 4.120 0.000 0.000 0.281 143 V C -0.346 175.314 176.094 -0.724 0.000 1.015 143 V CA -1.025 60.755 62.300 -0.866 0.000 0.823 143 V CB 0.954 32.016 31.823 -1.269 0.000 1.009 143 V HN 0.892 nan 8.190 nan 0.000 0.436 144 N N 2.802 121.214 118.700 -0.480 0.000 2.482 144 N HA 0.405 5.145 4.740 0.000 0.000 0.260 144 N C -0.476 174.955 175.510 -0.132 0.000 1.236 144 N CA -0.105 52.779 53.050 -0.277 0.000 0.938 144 N CB 0.494 38.869 38.487 -0.186 0.000 1.128 144 N HN 0.406 nan 8.380 nan 0.000 0.448 145 F N 1.501 121.456 119.950 0.009 0.000 2.370 145 F HA 0.347 4.874 4.527 0.000 0.000 0.324 145 F C -1.323 174.513 175.800 0.061 0.000 1.116 145 F CA -1.744 56.282 58.000 0.042 0.000 1.123 145 F CB 0.245 39.296 39.000 0.086 0.000 1.238 145 F HN 0.340 nan 8.300 nan 0.000 0.536 146 P HA 0.140 nan 4.420 nan 0.000 0.268 146 P C 0.374 177.758 177.300 0.140 0.000 1.208 146 P CA 0.592 63.781 63.100 0.148 0.000 0.777 146 P CB 0.628 32.386 31.700 0.097 0.000 0.875 147 G N 1.423 110.289 108.800 0.110 0.000 2.159 147 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 147 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 147 G C 0.548 175.506 174.900 0.096 0.000 0.977 147 G CA 0.241 45.383 45.100 0.069 0.000 0.652 147 G HN 0.489 nan 8.290 nan 0.000 0.531 148 F N 1.800 121.788 119.950 0.062 0.000 2.032 148 F HA -0.257 4.270 4.527 0.000 0.000 0.297 148 F C 2.309 178.161 175.800 0.086 0.000 1.125 148 F CA 3.041 61.119 58.000 0.131 0.000 1.202 148 F CB -0.556 38.533 39.000 0.148 0.000 0.958 148 F HN 0.338 nan 8.300 nan 0.000 0.491 149 N N -0.375 118.520 118.700 0.324 0.000 2.166 149 N HA -0.206 4.534 4.740 0.000 0.000 0.186 149 N C 1.953 177.440 175.510 -0.038 0.000 1.019 149 N CA 1.592 54.743 53.050 0.169 0.000 0.856 149 N CB -0.414 38.181 38.487 0.180 0.000 0.993 149 N HN 0.428 nan 8.380 nan 0.000 0.426 150 S N -0.336 115.332 115.700 -0.052 0.000 2.469 150 S HA -0.095 4.375 4.470 0.000 0.000 0.238 150 S C 1.753 176.201 174.600 -0.253 0.000 0.998 150 S CA 0.802 58.935 58.200 -0.110 0.000 0.957 150 S CB -0.048 63.108 63.200 -0.072 0.000 0.764 150 S HN 0.239 nan 8.310 nan 0.000 0.514 151 M N -0.528 118.814 119.600 -0.430 0.000 2.800 151 M HA 0.471 4.951 4.480 0.000 0.000 0.257 151 M C 0.141 175.729 176.300 -1.186 0.000 1.309 151 M CA 0.983 55.755 55.300 -0.881 0.000 1.202 151 M CB 0.356 32.280 32.600 -1.127 0.000 1.273 151 M HN 0.291 nan 8.290 nan 0.000 0.528 152 F N 0.118 119.785 119.950 -0.473 0.000 2.729 152 F HA 0.608 5.135 4.527 0.000 0.000 0.315 152 F C 1.177 176.851 175.800 -0.212 0.000 1.102 152 F CA -0.001 57.729 58.000 -0.450 0.000 1.204 152 F CB -0.243 38.250 39.000 -0.845 0.000 1.052 152 F HN 0.275 nan 8.300 nan 0.000 0.551 153 G N 2.141 110.927 108.800 -0.024 0.000 2.642 153 G HA2 -0.259 3.701 3.960 0.000 0.000 0.231 153 G HA3 -0.259 3.701 3.960 0.000 0.000 0.231 153 G C 0.065 175.067 174.900 0.169 0.000 1.338 153 G CA -0.092 45.047 45.100 0.065 0.000 0.883 153 G HN 0.498 nan 8.290 nan 0.000 0.570 154 N N -0.213 118.574 118.700 0.145 0.000 2.547 154 N HA 0.523 5.263 4.740 0.000 0.000 0.285 154 N C -0.196 175.388 175.510 0.122 0.000 1.600 154 N CA 0.207 53.351 53.050 0.156 0.000 0.872 154 N CB 1.479 40.035 38.487 0.115 0.000 1.412 154 N HN 1.608 nan 8.380 nan 0.000 0.489 155 A N -0.093 122.804 122.820 0.129 0.000 2.488 155 A HA 0.753 5.073 4.320 0.000 0.000 0.298 155 A C 0.689 178.346 177.584 0.121 0.000 1.044 155 A CA -0.350 51.749 52.037 0.104 0.000 0.693 155 A CB 1.468 20.516 19.000 0.080 0.000 1.272 155 A HN 0.153 nan 8.150 nan 0.000 0.402 156 A N 1.185 124.071 122.820 0.111 0.000 2.076 156 A HA 0.239 4.559 4.320 0.000 0.000 0.220 156 A C 1.527 179.178 177.584 0.112 0.000 1.160 156 A CA 2.270 54.378 52.037 0.118 0.000 0.653 156 A CB -0.227 18.835 19.000 0.103 0.000 0.801 156 A HN 2.041 nan 8.150 nan 0.000 0.455 157 A N -1.000 121.877 122.820 0.096 0.000 2.713 157 A HA 0.525 4.845 4.320 0.000 0.000 0.296 157 A C 0.788 178.424 177.584 0.086 0.000 1.255 157 A CA 0.356 52.446 52.037 0.089 0.000 0.955 157 A CB 0.034 19.079 19.000 0.074 0.000 1.149 157 A HN 0.200 nan 8.150 nan 0.000 0.538 158 S N -0.230 115.529 115.700 0.097 0.000 2.741 158 S HA 0.132 4.602 4.470 0.000 0.000 0.247 158 S C 1.333 175.998 174.600 0.107 0.000 1.050 158 S CA -0.468 57.783 58.200 0.086 0.000 1.025 158 S CB 0.020 63.263 63.200 0.073 0.000 0.897 158 S HN 0.433 nan 8.310 nan 0.000 0.508 159 R N 2.375 122.955 120.500 0.133 0.000 2.120 159 R HA 0.034 4.374 4.340 0.000 0.000 0.234 159 R C 1.480 177.905 176.300 0.207 0.000 1.123 159 R CA 1.094 57.302 56.100 0.181 0.000 0.975 159 R CB -0.969 29.418 30.300 0.145 0.000 0.866 159 R HN 0.468 nan 8.270 nan 0.000 0.446 160 S N 0.286 116.074 115.700 0.146 0.000 2.552 160 S HA 0.170 4.640 4.470 0.000 0.000 0.246 160 S C 0.267 174.910 174.600 0.072 0.000 1.019 160 S CA -0.549 57.729 58.200 0.129 0.000 1.045 160 S CB 0.473 63.750 63.200 0.129 0.000 0.784 160 S HN 0.014 nan 8.310 nan 0.000 0.453 161 D N 2.206 122.632 120.400 0.044 0.000 2.097 161 D HA -0.060 4.580 4.640 0.000 0.000 0.197 161 D C 2.086 178.379 176.300 -0.012 0.000 0.984 161 D CA 1.240 55.248 54.000 0.012 0.000 0.826 161 D CB -0.003 40.799 40.800 0.004 0.000 0.973 161 D HN 0.229 nan 8.370 nan 0.000 0.460 162 Q N -0.120 119.648 119.800 -0.054 0.000 2.033 162 Q HA 0.104 4.444 4.340 0.000 0.000 0.196 162 Q C 0.495 176.461 176.000 -0.057 0.000 0.970 162 Q CA 0.487 56.234 55.803 -0.092 0.000 0.828 162 Q CB -0.092 28.515 28.738 -0.217 0.000 0.895 162 Q HN 0.126 nan 8.270 nan 0.000 0.440 163 V N 0.190 120.074 119.914 -0.049 0.000 2.960 163 V HA 0.296 4.416 4.120 0.000 0.000 0.315 163 V C 0.664 176.846 176.094 0.146 0.000 1.087 163 V CA 0.346 62.673 62.300 0.045 0.000 0.982 163 V CB 2.106 33.903 31.823 -0.043 0.000 1.039 163 V HN 0.378 nan 8.190 nan 0.000 0.437 164 S N 1.366 117.171 115.700 0.175 0.000 2.599 164 S HA 0.271 4.741 4.470 0.000 0.000 0.236 164 S C 0.492 175.227 174.600 0.225 0.000 1.077 164 S CA 0.586 58.885 58.200 0.166 0.000 0.906 164 S CB 0.406 63.659 63.200 0.089 0.000 0.804 164 S HN 0.894 nan 8.310 nan 0.000 0.497 165 S N 0.352 116.200 115.700 0.246 0.000 2.720 165 S HA 0.858 5.329 4.470 0.000 0.000 0.287 165 S C -1.102 173.769 174.600 0.453 0.000 1.168 165 S CA -0.830 57.535 58.200 0.275 0.000 0.832 165 S CB 1.408 64.643 63.200 0.058 0.000 1.166 165 S HN 1.007 nan 8.310 nan 0.000 0.493 166 F N -1.699 118.393 119.950 0.237 0.000 2.741 166 F HA 0.821 5.349 4.527 0.000 0.000 0.311 166 F C -1.390 174.444 175.800 0.056 0.000 1.149 166 F CA -1.100 56.943 58.000 0.071 0.000 0.930 166 F CB 1.329 40.151 39.000 -0.297 0.000 1.312 166 F HN 0.900 nan 8.300 nan 0.000 0.450 167 R N 1.599 122.035 120.500 -0.107 0.000 2.604 167 R HA 0.492 4.832 4.340 0.000 0.000 0.281 167 R C -2.420 173.855 176.300 -0.042 0.000 1.020 167 R CA -0.742 55.213 56.100 -0.243 0.000 0.899 167 R CB 1.692 31.629 30.300 -0.605 0.000 1.205 167 R HN 0.842 nan 8.270 nan 0.000 0.450 168 Y N 1.073 121.422 120.300 0.082 0.000 2.304 168 Y HA 0.410 4.960 4.550 0.000 0.000 0.328 168 Y C 1.023 177.040 175.900 0.196 0.000 1.123 168 Y CA 0.712 58.896 58.100 0.140 0.000 1.218 168 Y CB 2.038 40.590 38.460 0.152 0.000 1.207 168 Y HN 0.906 nan 8.280 nan 0.000 0.495 169 A N 1.784 124.777 122.820 0.288 0.000 2.211 169 A HA 0.367 4.687 4.320 0.000 0.000 0.208 169 A C 0.293 178.025 177.584 0.247 0.000 1.250 169 A CA 0.703 52.904 52.037 0.273 0.000 0.935 169 A CB 0.199 19.287 19.000 0.146 0.000 0.982 169 A HN 0.573 nan 8.150 nan 0.000 0.490 170 S N -1.160 114.697 115.700 0.263 0.000 2.565 170 S HA 0.626 5.096 4.470 0.000 0.000 0.274 170 S C -1.172 173.599 174.600 0.285 0.000 1.144 170 S CA -0.318 57.991 58.200 0.182 0.000 0.849 170 S CB 1.008 64.246 63.200 0.063 0.000 1.103 170 S HN 0.642 nan 8.310 nan 0.000 0.455 171 M N 3.651 123.365 119.600 0.190 0.000 2.284 171 M HA 0.413 4.893 4.480 0.000 0.000 0.229 171 M C -2.043 174.347 176.300 0.150 0.000 0.984 171 M CA -0.187 55.242 55.300 0.214 0.000 1.016 171 M CB 1.006 33.675 32.600 0.114 0.000 2.379 171 M HN 0.856 nan 8.290 nan 0.000 0.459 172 N N 1.981 120.849 118.700 0.280 0.000 2.545 172 N HA 0.804 5.544 4.740 0.000 0.000 0.289 172 N C -1.799 173.955 175.510 0.407 0.000 1.279 172 N CA -0.703 52.475 53.050 0.212 0.000 0.824 172 N CB 3.004 41.582 38.487 0.152 0.000 1.395 172 N HN 0.401 nan 8.380 nan 0.000 0.526 173 V N -0.763 119.297 119.914 0.243 0.000 3.000 173 V HA 0.751 4.871 4.120 0.000 0.000 0.300 173 V C -1.245 174.988 176.094 0.231 0.000 1.251 173 V CA -0.392 62.051 62.300 0.238 0.000 0.972 173 V CB 1.955 33.788 31.823 0.017 0.000 1.065 173 V HN 0.851 nan 8.190 nan 0.000 0.431 174 G N 5.216 114.212 108.800 0.326 0.000 2.753 174 G HA2 0.695 4.655 3.960 0.000 0.000 0.297 174 G HA3 0.695 4.655 3.960 0.000 0.000 0.297 174 G C -1.691 173.069 174.900 -0.233 0.000 1.430 174 G CA -0.498 44.683 45.100 0.134 0.000 1.040 174 G HN 0.734 nan 8.290 nan 0.000 0.530 175 I N 1.484 121.750 120.570 -0.506 0.000 2.382 175 I HA 0.291 4.461 4.170 0.000 0.000 0.286 175 I C -1.191 174.582 176.117 -0.573 0.000 1.002 175 I CA -0.821 60.269 61.300 -0.351 0.000 1.135 175 I CB 1.816 39.716 38.000 -0.166 0.000 1.288 175 I HN 0.414 nan 8.210 nan 0.000 0.448 176 Y N 6.624 126.930 120.300 0.010 0.000 2.721 176 Y HA 0.368 4.918 4.550 0.000 0.000 0.328 176 Y C -2.279 173.603 175.900 -0.030 0.000 1.003 176 Y CA -2.953 55.136 58.100 -0.018 0.000 1.275 176 Y CB 0.455 38.925 38.460 0.017 0.000 1.097 176 Y HN 0.374 nan 8.280 nan 0.000 0.514 177 P HA -0.008 nan 4.420 nan 0.000 0.266 177 P C 0.599 177.953 177.300 0.090 0.000 1.193 177 P CA 0.495 63.568 63.100 -0.045 0.000 0.770 177 P CB 0.987 32.496 31.700 -0.319 0.000 0.836 178 T N -0.439 114.218 114.554 0.173 0.000 3.016 178 T HA 0.116 4.466 4.350 0.000 0.000 0.271 178 T C 0.475 175.262 174.700 0.144 0.000 0.968 178 T CA 0.124 62.306 62.100 0.137 0.000 0.891 178 T CB 0.108 69.055 68.868 0.130 0.000 1.149 178 T HN 0.306 nan 8.240 nan 0.000 0.524 179 S N 3.348 119.174 115.700 0.211 0.000 2.593 179 S HA 0.341 4.811 4.470 0.000 0.000 0.269 179 S C 0.306 175.012 174.600 0.176 0.000 1.334 179 S CA -0.785 57.542 58.200 0.212 0.000 1.015 179 S CB 0.557 63.946 63.200 0.314 0.000 0.912 179 S HN 0.682 nan 8.310 nan 0.000 0.541 180 N N 0.122 118.924 118.700 0.169 0.000 2.434 180 N HA 0.204 4.944 4.740 0.000 0.000 0.266 180 N C 0.195 175.850 175.510 0.241 0.000 1.223 180 N CA -0.751 52.388 53.050 0.148 0.000 0.972 180 N CB 0.037 38.586 38.487 0.104 0.000 1.207 180 N HN 0.246 nan 8.380 nan 0.000 0.525 181 L N -0.666 120.680 121.223 0.204 0.000 2.633 181 L HA 0.043 4.383 4.340 0.000 0.000 0.235 181 L C 1.465 178.494 176.870 0.265 0.000 1.163 181 L CA 1.293 56.311 54.840 0.296 0.000 0.859 181 L CB -1.652 40.514 42.059 0.178 0.000 0.973 181 L HN 0.923 nan 8.230 nan 0.000 0.451 182 M N -1.832 117.875 119.600 0.177 0.000 2.306 182 M HA 0.091 4.571 4.480 0.000 0.000 0.292 182 M C 1.220 177.540 176.300 0.033 0.000 1.018 182 M CA 0.331 55.677 55.300 0.077 0.000 1.007 182 M CB 0.356 32.989 32.600 0.054 0.000 1.510 182 M HN 0.287 nan 8.290 nan 0.000 0.537 183 Q N 0.586 120.443 119.800 0.096 0.000 2.342 183 Q HA 0.244 4.584 4.340 0.000 0.000 0.261 183 Q C 0.326 176.342 176.000 0.026 0.000 0.841 183 Q CA -0.489 55.341 55.803 0.045 0.000 0.969 183 Q CB -0.275 28.509 28.738 0.077 0.000 1.136 183 Q HN 0.526 nan 8.270 nan 0.000 0.528 184 F N 1.821 121.798 119.950 0.044 0.000 2.410 184 F HA 0.711 5.238 4.527 0.000 0.000 0.334 184 F C -0.404 175.408 175.800 0.019 0.000 1.134 184 F CA -0.431 57.595 58.000 0.043 0.000 1.227 184 F CB 0.972 40.092 39.000 0.200 0.000 1.194 184 F HN 0.070 nan 8.300 nan 0.000 0.571 185 A N 2.542 125.248 122.820 -0.191 0.000 2.562 185 A HA 0.669 4.989 4.320 0.000 0.000 0.305 185 A C -0.393 177.152 177.584 -0.065 0.000 1.059 185 A CA -0.024 51.866 52.037 -0.245 0.000 0.835 185 A CB 0.392 19.214 19.000 -0.297 0.000 1.299 185 A HN 2.388 nan 8.150 nan 0.000 0.392 186 G N 0.182 109.014 108.800 0.054 0.000 2.340 186 G HA2 0.697 4.657 3.960 0.000 0.000 0.282 186 G HA3 0.697 4.657 3.960 0.000 0.000 0.282 186 G C -0.389 174.608 174.900 0.163 0.000 1.312 186 G CA 0.561 45.683 45.100 0.037 0.000 0.942 186 G HN 2.543 nan 8.290 nan 0.000 0.495 187 S N -1.623 114.139 115.700 0.103 0.000 2.671 187 S HA 0.857 5.327 4.470 0.000 0.000 0.277 187 S C -1.158 173.478 174.600 0.059 0.000 1.165 187 S CA -0.815 57.439 58.200 0.090 0.000 0.822 187 S CB 2.075 65.276 63.200 0.003 0.000 1.150 187 S HN 1.132 nan 8.310 nan 0.000 0.479 188 I N 1.064 121.648 120.570 0.023 0.000 2.498 188 I HA 0.532 4.702 4.170 0.000 0.000 0.290 188 I C -0.898 175.242 176.117 0.037 0.000 1.032 188 I CA -0.241 61.072 61.300 0.020 0.000 1.073 188 I CB 2.582 40.608 38.000 0.044 0.000 1.251 188 I HN 0.751 nan 8.210 nan 0.000 0.426 189 T N 5.168 119.771 114.554 0.083 0.000 2.879 189 T HA 0.619 4.969 4.350 0.000 0.000 0.290 189 T C -0.660 174.237 174.700 0.329 0.000 0.993 189 T CA -0.552 61.657 62.100 0.183 0.000 0.975 189 T CB 1.924 70.891 68.868 0.165 0.000 0.981 189 T HN 0.147 nan 8.240 nan 0.000 0.439 190 V N 3.660 123.823 119.914 0.415 0.000 2.735 190 V HA 0.878 4.998 4.120 0.000 0.000 0.310 190 V C -1.127 175.261 176.094 0.491 0.000 1.061 190 V CA -0.939 61.565 62.300 0.340 0.000 0.913 190 V CB 1.734 33.671 31.823 0.190 0.000 1.005 190 V HN 1.043 nan 8.190 nan 0.000 0.428 191 W N 3.236 124.591 121.300 0.091 0.000 3.248 191 W HA 0.831 5.491 4.660 0.000 0.000 0.311 191 W C -1.553 175.010 176.519 0.074 0.000 1.258 191 W CA -1.076 56.320 57.345 0.085 0.000 1.191 191 W CB 1.329 30.850 29.460 0.101 0.000 1.389 191 W HN 0.351 nan 8.180 nan 0.000 0.561 192 K N 1.571 122.069 120.400 0.164 0.000 2.221 192 K HA 0.835 5.155 4.320 0.000 0.000 0.243 192 K C -1.392 175.273 176.600 0.107 0.000 0.968 192 K CA -0.424 55.886 56.287 0.039 0.000 0.846 192 K CB 1.852 34.377 32.500 0.041 0.000 1.141 192 K HN 0.603 nan 8.250 nan 0.000 0.434 193 C N 2.111 121.442 119.300 0.052 0.000 2.752 193 C HA 0.342 4.802 4.460 0.000 0.000 0.360 193 C C -2.658 172.370 174.990 0.063 0.000 1.081 193 C CA -1.589 57.481 59.018 0.088 0.000 1.272 193 C CB 1.570 29.371 27.740 0.101 0.000 1.754 193 C HN 0.617 nan 8.230 nan 0.000 0.483 194 P HA 0.097 nan 4.420 nan 0.000 0.252 194 P C -0.079 177.244 177.300 0.039 0.000 1.694 194 P CA 0.499 63.627 63.100 0.047 0.000 1.163 194 P CB -0.032 31.686 31.700 0.031 0.000 1.934 195 V N 2.984 122.944 119.914 0.077 0.000 2.364 195 V HA 0.429 4.549 4.120 0.000 0.000 0.272 195 V C -0.371 175.742 176.094 0.031 0.000 1.036 195 V CA -0.446 61.868 62.300 0.023 0.000 0.880 195 V CB 0.728 32.579 31.823 0.047 0.000 0.991 195 V HN 0.048 nan 8.190 nan 0.000 0.460 196 K N 5.347 125.670 120.400 -0.129 0.000 2.208 196 K HA 0.548 4.868 4.320 0.000 0.000 0.247 196 K C -0.819 175.532 176.600 -0.414 0.000 0.953 196 K CA -0.908 55.270 56.287 -0.181 0.000 0.837 196 K CB 2.262 34.713 32.500 -0.081 0.000 1.131 196 K HN 0.747 nan 8.250 nan 0.000 0.431 197 L N 1.331 122.274 121.223 -0.466 0.000 2.282 197 L HA 0.263 4.603 4.340 0.000 0.000 0.287 197 L C 0.210 176.962 176.870 -0.196 0.000 1.075 197 L CA 0.457 55.020 54.840 -0.461 0.000 0.839 197 L CB 0.589 42.374 42.059 -0.456 0.000 1.219 197 L HN 0.666 nan 8.230 nan 0.000 0.434 198 S N 3.531 119.136 115.700 -0.158 0.000 2.694 198 S HA 0.743 5.213 4.470 0.000 0.000 0.286 198 S C -0.515 174.086 174.600 0.001 0.000 1.080 198 S CA -0.462 57.703 58.200 -0.059 0.000 0.953 198 S CB 0.878 64.035 63.200 -0.072 0.000 1.313 198 S HN 0.844 nan 8.310 nan 0.000 0.555 199 N N -0.678 118.027 118.700 0.008 0.000 2.509 199 N HA 0.622 5.362 4.740 0.000 0.000 0.280 199 N C -1.523 173.996 175.510 0.015 0.000 1.306 199 N CA -0.812 52.254 53.050 0.027 0.000 0.782 199 N CB 1.485 39.988 38.487 0.027 0.000 1.493 199 N HN 0.400 nan 8.380 nan 0.000 0.498 200 V N -0.169 119.774 119.914 0.050 0.000 2.588 200 V HA 0.529 4.649 4.120 0.000 0.000 0.304 200 V C -1.409 174.813 176.094 0.212 0.000 1.042 200 V CA -0.518 61.834 62.300 0.086 0.000 0.877 200 V CB 1.431 33.271 31.823 0.029 0.000 0.996 200 V HN 0.917 nan 8.190 nan 0.000 0.425 201 Q N 6.546 126.461 119.800 0.192 0.000 2.325 201 Q HA 0.700 5.040 4.340 0.000 0.000 0.270 201 Q C -1.864 174.290 176.000 0.256 0.000 1.020 201 Q CA -0.666 55.237 55.803 0.167 0.000 0.785 201 Q CB 1.975 30.732 28.738 0.033 0.000 1.259 201 Q HN 0.780 nan 8.270 nan 0.000 0.452 202 F N 0.321 120.255 119.950 -0.027 0.000 2.574 202 F HA 0.678 5.205 4.527 0.000 0.000 0.313 202 F C -2.985 172.804 175.800 -0.019 0.000 1.130 202 F CA -3.264 54.723 58.000 -0.022 0.000 0.936 202 F CB 0.777 39.763 39.000 -0.023 0.000 1.219 202 F HN 0.329 nan 8.300 nan 0.000 0.445 203 P HA 0.238 nan 4.420 nan 0.000 0.271 203 P C -0.356 176.929 177.300 -0.025 0.000 1.220 203 P CA -0.172 62.883 63.100 -0.074 0.000 0.768 203 P CB 1.407 33.100 31.700 -0.011 0.000 0.848 204 V N 0.754 120.607 119.914 -0.101 0.000 2.850 204 V HA 0.795 4.915 4.120 0.000 0.000 0.315 204 V C 0.413 176.500 176.094 -0.012 0.000 1.064 204 V CA -0.761 61.529 62.300 -0.018 0.000 0.979 204 V CB 1.579 33.366 31.823 -0.060 0.000 1.039 204 V HN 0.500 nan 8.190 nan 0.000 0.452 205 A N 2.548 125.376 122.820 0.013 0.000 3.012 205 A HA 0.473 4.793 4.320 0.000 0.000 0.295 205 A C 0.833 178.418 177.584 0.001 0.000 1.338 205 A CA 0.006 52.047 52.037 0.007 0.000 0.981 205 A CB -1.072 17.938 19.000 0.017 0.000 1.091 205 A HN 0.979 nan 8.150 nan 0.000 0.602 206 T N -0.855 113.694 114.554 -0.008 0.000 2.652 206 T HA 0.069 4.419 4.350 0.000 0.000 0.345 206 T C 1.847 176.541 174.700 -0.009 0.000 1.051 206 T CA 1.226 63.321 62.100 -0.009 0.000 1.021 206 T CB 0.603 69.459 68.868 -0.019 0.000 1.141 206 T HN 0.491 nan 8.240 nan 0.000 0.518 207 T N 0.491 115.040 114.554 -0.009 0.000 2.755 207 T HA 0.059 4.409 4.350 0.000 0.000 0.251 207 T C -0.855 173.838 174.700 -0.011 0.000 1.044 207 T CA 0.495 62.590 62.100 -0.007 0.000 1.154 207 T CB -1.191 67.673 68.868 -0.005 0.000 0.866 207 T HN 0.442 nan 8.240 nan 0.000 0.416 208 P HA 0.191 nan 4.420 nan 0.000 0.221 208 P C 0.123 177.412 177.300 -0.019 0.000 1.145 208 P CA 1.197 64.287 63.100 -0.016 0.000 0.795 208 P CB -0.477 31.212 31.700 -0.018 0.000 0.775 209 A N -0.797 122.010 122.820 -0.022 0.000 1.997 209 A HA 0.055 4.375 4.320 0.000 0.000 0.385 209 A C 0.577 178.138 177.584 -0.039 0.000 0.995 209 A CA 0.225 52.247 52.037 -0.026 0.000 0.566 209 A CB -2.313 16.676 19.000 -0.019 0.000 2.157 209 A HN 0.383 nan 8.150 nan 0.000 0.333 210 T N -0.330 114.190 114.554 -0.055 0.000 2.867 210 T HA 0.847 5.197 4.350 0.000 0.000 0.286 210 T C 0.507 175.138 174.700 -0.114 0.000 1.022 210 T CA -0.074 61.975 62.100 -0.084 0.000 0.933 210 T CB 1.663 70.468 68.868 -0.105 0.000 1.280 210 T HN 2.014 nan 8.240 nan 0.000 0.566 211 S N -0.283 115.321 115.700 -0.160 0.000 2.706 211 S HA 0.604 5.074 4.470 0.000 0.000 0.270 211 S C -0.823 173.589 174.600 -0.313 0.000 1.163 211 S CA -0.712 57.359 58.200 -0.216 0.000 1.042 211 S CB 0.254 63.373 63.200 -0.135 0.000 1.079 211 S HN 1.073 nan 8.310 nan 0.000 0.474 212 A N 3.612 126.075 122.820 -0.595 0.000 2.301 212 A HA 0.789 5.109 4.320 0.000 0.000 0.298 212 A C -0.713 176.557 177.584 -0.523 0.000 1.185 212 A CA -0.486 51.114 52.037 -0.728 0.000 0.830 212 A CB 0.593 18.723 19.000 -1.450 0.000 1.112 212 A HN 0.870 nan 8.150 nan 0.000 0.508 213 L N 4.439 125.527 121.223 -0.224 0.000 2.342 213 L HA 0.712 5.052 4.340 0.000 0.000 0.276 213 L C -0.521 176.332 176.870 -0.028 0.000 0.997 213 L CA -0.374 54.423 54.840 -0.072 0.000 0.838 213 L CB 1.588 43.602 42.059 -0.075 0.000 1.224 213 L HN 0.904 nan 8.230 nan 0.000 0.416 214 V N 1.468 121.425 119.914 0.071 0.000 3.130 214 V HA 0.605 4.725 4.120 0.000 0.000 0.310 214 V C -0.516 175.579 176.094 0.000 0.000 1.158 214 V CA -0.717 61.589 62.300 0.011 0.000 1.029 214 V CB 1.813 33.720 31.823 0.140 0.000 1.057 214 V HN 0.829 nan 8.190 nan 0.000 0.436 215 H N 1.110 120.193 119.070 0.021 0.000 2.815 215 H HA 0.575 5.131 4.556 0.000 0.000 0.350 215 H C 0.079 175.364 175.328 -0.071 0.000 1.080 215 H CA 1.264 57.295 56.048 -0.028 0.000 1.433 215 H CB 1.101 30.845 29.762 -0.029 0.000 1.432 215 H HN 0.965 nan 8.280 nan 0.000 0.592 216 T N 3.249 117.816 114.554 0.021 0.000 3.041 216 T HA 0.216 4.566 4.350 0.000 0.000 0.321 216 T C -1.383 173.180 174.700 -0.228 0.000 1.184 216 T CA -0.864 61.170 62.100 -0.110 0.000 1.050 216 T CB 0.681 69.493 68.868 -0.093 0.000 1.159 216 T HN 0.167 nan 8.240 nan 0.000 0.469 217 L N 5.002 126.026 121.223 -0.331 0.000 2.349 217 L HA 0.604 4.944 4.340 0.000 0.000 0.275 217 L C 0.057 176.717 176.870 -0.350 0.000 1.115 217 L CA -0.222 54.330 54.840 -0.479 0.000 0.820 217 L CB 1.071 42.767 42.059 -0.606 0.000 1.135 217 L HN 0.581 nan 8.230 nan 0.000 0.445 218 V N 0.555 120.280 119.914 -0.315 0.000 2.495 218 V HA 0.938 5.058 4.120 0.000 0.000 0.298 218 V C 0.594 176.578 176.094 -0.183 0.000 1.031 218 V CA 0.041 62.215 62.300 -0.210 0.000 0.871 218 V CB 1.001 32.734 31.823 -0.150 0.000 0.988 218 V HN 0.959 nan 8.190 nan 0.000 0.432 219 G N 3.103 111.815 108.800 -0.147 0.000 2.184 219 G HA2 -0.183 3.777 3.960 0.000 0.000 0.206 219 G HA3 -0.183 3.777 3.960 0.000 0.000 0.206 219 G C 0.222 175.069 174.900 -0.088 0.000 0.995 219 G CA 0.107 45.153 45.100 -0.090 0.000 0.651 219 G HN 0.869 nan 8.290 nan 0.000 0.511 220 L N 1.621 122.735 121.223 -0.182 0.000 2.456 220 L HA 0.173 4.513 4.340 0.000 0.000 0.224 220 L C 2.029 178.848 176.870 -0.086 0.000 1.148 220 L CA 1.677 56.395 54.840 -0.203 0.000 0.825 220 L CB -0.393 41.355 42.059 -0.519 0.000 0.937 220 L HN 0.287 nan 8.230 nan 0.000 0.450 221 D N -0.625 119.728 120.400 -0.078 0.000 2.309 221 D HA -0.082 4.558 4.640 0.000 0.000 0.212 221 D C 1.770 178.107 176.300 0.062 0.000 0.968 221 D CA 1.142 55.133 54.000 -0.014 0.000 0.882 221 D CB 0.222 40.993 40.800 -0.048 0.000 0.918 221 D HN 0.421 nan 8.370 nan 0.000 0.503 222 G N -0.004 108.859 108.800 0.105 0.000 3.181 222 G HA2 0.064 4.024 3.960 0.000 0.000 0.219 222 G HA3 0.064 4.024 3.960 0.000 0.000 0.219 222 G C 1.507 176.658 174.900 0.420 0.000 1.182 222 G CA -0.094 45.123 45.100 0.195 0.000 0.791 222 G HN 0.148 nan 8.290 nan 0.000 0.537 223 V N 0.545 120.687 119.914 0.379 0.000 2.992 223 V HA 0.072 4.192 4.120 0.000 0.000 0.250 223 V C 2.243 178.682 176.094 0.576 0.000 1.090 223 V CA 0.613 63.249 62.300 0.559 0.000 1.101 223 V CB -0.072 32.012 31.823 0.434 0.000 0.743 223 V HN 0.392 nan 8.190 nan 0.000 0.468 224 L N 0.663 121.994 121.223 0.179 0.000 2.711 224 L HA 0.427 4.767 4.340 0.000 0.000 0.242 224 L C 0.575 176.797 176.870 -1.080 0.000 1.153 224 L CA 0.451 55.080 54.840 -0.352 0.000 0.898 224 L CB -0.707 41.270 42.059 -0.137 0.000 1.044 224 L HN 0.325 nan 8.230 nan 0.000 0.437 225 A N -0.799 121.625 122.820 -0.660 0.000 2.565 225 A HA 0.538 4.858 4.320 0.000 0.000 0.298 225 A C -0.955 176.261 177.584 -0.613 0.000 1.062 225 A CA -0.500 51.152 52.037 -0.642 0.000 0.723 225 A CB 1.095 19.849 19.000 -0.410 0.000 1.282 225 A HN -0.193 nan 8.150 nan 0.000 0.400 226 V N 2.639 122.158 119.914 -0.658 0.000 2.389 226 V HA 0.511 4.631 4.120 0.000 0.000 0.264 226 V C 1.281 177.065 176.094 -0.516 0.000 1.049 226 V CA 0.534 62.217 62.300 -1.027 0.000 0.932 226 V CB 0.691 32.115 31.823 -0.665 0.000 1.011 226 V HN 1.222 nan 8.190 nan 0.000 0.475 227 G N 5.944 114.466 108.800 -0.463 0.000 2.616 227 G HA2 0.343 4.303 3.960 0.000 0.000 0.268 227 G HA3 0.343 4.303 3.960 0.000 0.000 0.268 227 G C -1.226 173.618 174.900 -0.094 0.000 1.213 227 G CA -0.913 44.083 45.100 -0.174 0.000 0.926 227 G HN 0.595 nan 8.290 nan 0.000 0.523 228 P HA 0.009 nan 4.420 nan 0.000 0.225 228 P C -0.008 177.298 177.300 0.009 0.000 1.148 228 P CA 0.870 63.958 63.100 -0.021 0.000 0.779 228 P CB 0.314 32.007 31.700 -0.012 0.000 0.780 229 D N 0.468 120.888 120.400 0.032 0.000 2.622 229 D HA 0.169 4.809 4.640 0.000 0.000 0.262 229 D C 0.119 176.496 176.300 0.129 0.000 1.189 229 D CA -0.203 53.842 54.000 0.074 0.000 0.985 229 D CB -0.635 40.214 40.800 0.082 0.000 0.994 229 D HN 0.351 nan 8.370 nan 0.000 0.513 230 N N -0.747 118.027 118.700 0.123 0.000 2.571 230 N HA 0.593 5.333 4.740 0.000 0.000 0.273 230 N C -1.509 174.132 175.510 0.217 0.000 1.340 230 N CA -1.067 52.101 53.050 0.198 0.000 0.789 230 N CB 1.402 39.968 38.487 0.131 0.000 1.514 230 N HN -0.001 nan 8.380 nan 0.000 0.499 231 F N 0.816 120.822 119.950 0.093 0.000 2.507 231 F HA 0.724 5.251 4.527 0.000 0.000 0.328 231 F C -1.181 174.649 175.800 0.050 0.000 1.136 231 F CA -0.359 57.672 58.000 0.052 0.000 0.930 231 F CB 1.464 40.485 39.000 0.035 0.000 1.166 231 F HN 0.780 nan 8.300 nan 0.000 0.436 232 S N 4.151 119.436 115.700 -0.691 0.000 2.549 232 S HA 0.881 5.351 4.470 0.000 0.000 0.280 232 S C -1.193 172.980 174.600 -0.711 0.000 1.109 232 S CA -0.499 57.372 58.200 -0.547 0.000 0.905 232 S CB 2.304 65.372 63.200 -0.220 0.000 1.081 232 S HN 0.891 nan 8.310 nan 0.000 0.477 233 E N 0.407 120.328 120.200 -0.464 0.000 2.421 233 E HA 0.415 4.765 4.350 0.000 0.000 0.278 233 E C -1.078 175.462 176.600 -0.100 0.000 1.141 233 E CA -0.393 55.831 56.400 -0.294 0.000 0.880 233 E CB 1.188 30.646 29.700 -0.403 0.000 1.381 233 E HN 0.758 nan 8.360 nan 0.000 0.436 234 S N 1.091 116.779 115.700 -0.020 0.000 2.558 234 S HA 0.026 4.496 4.470 0.000 0.000 0.293 234 S C 1.051 175.703 174.600 0.086 0.000 1.292 234 S CA 0.438 58.696 58.200 0.096 0.000 1.063 234 S CB -0.159 63.121 63.200 0.133 0.000 0.831 234 S HN 0.523 nan 8.310 nan 0.000 0.499 235 F N 5.554 125.542 119.950 0.063 0.000 2.161 235 F HA -0.114 4.414 4.527 0.000 0.000 0.300 235 F C 1.646 177.408 175.800 -0.063 0.000 1.089 235 F CA 1.504 59.520 58.000 0.027 0.000 1.282 235 F CB -0.277 38.781 39.000 0.097 0.000 1.010 235 F HN 0.673 nan 8.300 nan 0.000 0.485 236 I N 1.138 121.571 120.570 -0.230 0.000 2.700 236 I HA -0.235 3.935 4.170 0.000 0.000 0.261 236 I C 1.881 177.772 176.117 -0.376 0.000 1.219 236 I CA 1.393 62.370 61.300 -0.538 0.000 1.463 236 I CB -0.902 36.386 38.000 -1.188 0.000 1.092 236 I HN 0.170 nan 8.210 nan 0.000 0.452 237 K N 0.441 120.683 120.400 -0.263 0.000 2.365 237 K HA 0.251 4.571 4.320 0.000 0.000 0.197 237 K C 1.164 177.672 176.600 -0.153 0.000 1.042 237 K CA 0.548 56.748 56.287 -0.146 0.000 0.987 237 K CB -0.327 32.149 32.500 -0.040 0.000 0.779 237 K HN 0.438 nan 8.250 nan 0.000 0.484 238 G N 1.108 109.735 108.800 -0.288 0.000 2.806 238 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 238 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 238 G C -0.676 174.124 174.900 -0.167 0.000 1.387 238 G CA -0.273 44.644 45.100 -0.307 0.000 0.884 238 G HN 0.168 nan 8.290 nan 0.000 0.560 239 V N -0.642 119.131 119.914 -0.235 0.000 3.226 239 V HA 0.881 5.001 4.120 0.000 0.000 0.304 239 V C -1.602 174.394 176.094 -0.163 0.000 1.336 239 V CA -0.260 61.914 62.300 -0.210 0.000 1.066 239 V CB 2.197 33.915 31.823 -0.174 0.000 1.087 239 V HN 1.814 nan 8.190 nan 0.000 0.451 240 F N 2.110 121.873 119.950 -0.310 0.000 2.588 240 F HA 0.834 5.361 4.527 0.000 0.000 0.314 240 F C -0.517 175.168 175.800 -0.190 0.000 1.134 240 F CA 0.108 57.994 58.000 -0.189 0.000 0.961 240 F CB 2.063 40.990 39.000 -0.121 0.000 1.239 240 F HN 0.546 nan 8.300 nan 0.000 0.448 241 S N 3.488 118.527 115.700 -1.102 0.000 2.570 241 S HA 0.751 5.221 4.470 0.000 0.000 0.270 241 S C -1.705 172.438 174.600 -0.763 0.000 1.149 241 S CA -0.510 57.257 58.200 -0.721 0.000 0.837 241 S CB 1.888 64.866 63.200 -0.369 0.000 1.124 241 S HN 0.684 nan 8.310 nan 0.000 0.465 242 Q N 0.715 120.279 119.800 -0.393 0.000 2.451 242 Q HA 0.739 5.079 4.340 0.000 0.000 0.281 242 Q C -0.915 175.025 176.000 -0.100 0.000 1.099 242 Q CA -0.657 55.020 55.803 -0.209 0.000 0.806 242 Q CB 2.054 30.746 28.738 -0.076 0.000 1.419 242 Q HN 0.500 nan 8.270 nan 0.000 0.427 243 S N -0.159 115.506 115.700 -0.059 0.000 2.759 243 S HA 0.898 5.368 4.470 0.000 0.000 0.310 243 S C -1.204 173.389 174.600 -0.011 0.000 1.123 243 S CA -0.552 57.626 58.200 -0.038 0.000 0.959 243 S CB 1.340 64.510 63.200 -0.051 0.000 1.172 243 S HN 0.366 nan 8.310 nan 0.000 0.539 244 V N 0.261 120.180 119.914 0.009 0.000 3.216 244 V HA 0.402 4.522 4.120 0.000 0.000 0.302 244 V C -0.444 175.699 176.094 0.081 0.000 1.286 244 V CA -0.989 61.348 62.300 0.063 0.000 1.048 244 V CB 1.807 33.633 31.823 0.006 0.000 1.081 244 V HN 1.142 nan 8.190 nan 0.000 0.442 245 C N 2.900 122.304 119.300 0.173 0.000 2.633 245 C HA 0.134 4.594 4.460 0.000 0.000 0.415 245 C C 1.601 176.560 174.990 -0.053 0.000 1.393 245 C CA 0.549 59.545 59.018 -0.036 0.000 1.700 245 C CB -1.220 26.273 27.740 -0.411 0.000 2.541 245 C HN 1.010 nan 8.230 nan 0.000 0.603 246 N N 3.353 122.008 118.700 -0.075 0.000 2.295 246 N HA 0.140 4.880 4.740 0.000 0.000 0.221 246 N C -0.485 174.987 175.510 -0.063 0.000 1.129 246 N CA -0.250 52.774 53.050 -0.043 0.000 0.836 246 N CB 0.329 38.806 38.487 -0.017 0.000 1.040 246 N HN 0.689 nan 8.380 nan 0.000 0.494 247 E N 0.604 120.729 120.200 -0.125 0.000 2.367 247 E HA 0.219 4.569 4.350 0.000 0.000 0.273 247 E C -1.953 174.562 176.600 -0.141 0.000 0.903 247 E CA -1.729 54.597 56.400 -0.124 0.000 0.764 247 E CB 2.400 32.015 29.700 -0.142 0.000 1.252 247 E HN -0.100 nan 8.360 nan 0.000 0.446 248 P HA -0.092 nan 4.420 nan 0.000 0.216 248 P C -0.054 177.220 177.300 -0.042 0.000 1.150 248 P CA 1.402 64.484 63.100 -0.030 0.000 0.837 248 P CB 0.463 32.160 31.700 -0.005 0.000 0.786 249 D N -1.805 118.542 120.400 -0.088 0.000 2.525 249 D HA 0.399 5.039 4.640 0.000 0.000 0.249 249 D C -0.689 175.479 176.300 -0.220 0.000 1.072 249 D CA -0.500 53.472 54.000 -0.047 0.000 1.067 249 D CB 0.628 41.429 40.800 0.000 0.000 1.282 249 D HN -0.160 nan 8.370 nan 0.000 0.587 250 F N 0.993 120.873 119.950 -0.116 0.000 2.443 250 F HA 0.263 4.790 4.527 0.000 0.000 0.369 250 F C 0.657 176.273 175.800 -0.306 0.000 1.090 250 F CA -0.492 57.391 58.000 -0.196 0.000 1.129 250 F CB 1.040 39.893 39.000 -0.245 0.000 1.367 250 F HN -0.110 nan 8.300 nan 0.000 0.465 251 E N 1.830 121.930 120.200 -0.167 0.000 2.222 251 E HA 0.385 4.735 4.350 0.000 0.000 0.267 251 E C -1.038 175.343 176.600 -0.364 0.000 0.963 251 E CA -1.044 55.216 56.400 -0.232 0.000 0.837 251 E CB 1.924 31.560 29.700 -0.107 0.000 1.183 251 E HN 0.190 nan 8.360 nan 0.000 0.403 252 F N 1.059 120.871 119.950 -0.231 0.000 2.427 252 F HA 0.115 4.642 4.527 0.000 0.000 0.352 252 F C 0.596 176.209 175.800 -0.312 0.000 1.100 252 F CA 0.005 57.819 58.000 -0.310 0.000 1.191 252 F CB 1.003 39.817 39.000 -0.310 0.000 1.128 252 F HN 0.121 nan 8.300 nan 0.000 0.533 253 S N 2.630 118.126 115.700 -0.340 0.000 2.509 253 S HA 0.345 4.815 4.470 0.000 0.000 0.297 253 S C -0.806 173.651 174.600 -0.238 0.000 1.118 253 S CA -1.097 56.858 58.200 -0.409 0.000 1.074 253 S CB 1.129 63.860 63.200 -0.782 0.000 1.038 253 S HN 0.387 nan 8.310 nan 0.000 0.498 254 D N 1.386 121.785 120.400 -0.002 0.000 2.339 254 D HA 0.251 4.891 4.640 0.000 0.000 0.245 254 D C 0.152 176.635 176.300 0.304 0.000 1.115 254 D CA -0.218 53.866 54.000 0.140 0.000 0.917 254 D CB 0.575 41.444 40.800 0.114 0.000 1.192 254 D HN 0.276 nan 8.370 nan 0.000 0.428 255 I N 1.932 122.694 120.570 0.319 0.000 2.441 255 I HA 0.112 4.282 4.170 0.000 0.000 0.287 255 I C 0.466 176.712 176.117 0.215 0.000 1.049 255 I CA -0.231 61.258 61.300 0.313 0.000 1.381 255 I CB 0.455 38.630 38.000 0.292 0.000 1.409 255 I HN 0.110 nan 8.210 nan 0.000 0.523 256 L N 5.964 127.300 121.223 0.189 0.000 2.360 256 L HA 0.437 4.777 4.340 0.000 0.000 0.271 256 L C 0.174 177.133 176.870 0.149 0.000 1.057 256 L CA -0.763 54.176 54.840 0.165 0.000 0.803 256 L CB 1.218 43.358 42.059 0.134 0.000 1.207 256 L HN 0.462 nan 8.230 nan 0.000 0.445 257 E N 0.860 121.153 120.200 0.154 0.000 2.199 257 E HA 0.353 4.703 4.350 0.000 0.000 0.269 257 E C 0.456 177.140 176.600 0.139 0.000 0.899 257 E CA -0.076 56.405 56.400 0.136 0.000 0.772 257 E CB 1.939 31.709 29.700 0.117 0.000 1.155 257 E HN 0.800 nan 8.360 nan 0.000 0.408 258 G N 2.774 111.651 108.800 0.129 0.000 2.143 258 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 258 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 258 G C 0.198 175.178 174.900 0.133 0.000 0.991 258 G CA 0.073 45.246 45.100 0.122 0.000 0.689 258 G HN 0.482 nan 8.290 nan 0.000 0.522 259 I N 0.923 121.583 120.570 0.150 0.000 2.281 259 I HA 0.219 4.389 4.170 0.000 0.000 0.293 259 I C 1.341 177.549 176.117 0.150 0.000 1.085 259 I CA -0.557 60.834 61.300 0.153 0.000 1.257 259 I CB 1.172 39.265 38.000 0.154 0.000 1.430 259 I HN -0.014 nan 8.210 nan 0.000 0.489 260 Q N 3.064 122.944 119.800 0.133 0.000 2.297 260 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 260 Q C 0.867 176.956 176.000 0.148 0.000 0.931 260 Q CA 0.678 56.560 55.803 0.133 0.000 0.885 260 Q CB 0.676 29.476 28.738 0.103 0.000 0.991 260 Q HN 0.757 nan 8.270 nan 0.000 0.498 261 T N -1.810 112.820 114.554 0.125 0.000 2.900 261 T HA 0.585 4.935 4.350 0.000 0.000 0.303 261 T C -1.552 173.195 174.700 0.078 0.000 1.142 261 T CA -0.761 61.408 62.100 0.114 0.000 1.007 261 T CB 1.481 70.410 68.868 0.101 0.000 1.156 261 T HN -0.075 nan 8.240 nan 0.000 0.490 262 L N 3.603 124.852 121.223 0.043 0.000 2.404 262 L HA 0.609 4.949 4.340 0.000 0.000 0.272 262 L C -2.499 174.347 176.870 -0.039 0.000 0.980 262 L CA -2.099 52.733 54.840 -0.014 0.000 0.836 262 L CB 2.038 44.050 42.059 -0.079 0.000 1.238 262 L HN 0.524 nan 8.230 nan 0.000 0.408 263 P HA 0.199 nan 4.420 nan 0.000 0.268 263 P C -2.592 174.714 177.300 0.010 0.000 1.205 263 P CA -1.091 61.989 63.100 -0.034 0.000 0.771 263 P CB -0.314 31.349 31.700 -0.062 0.000 0.858 264 P HA 0.031 nan 4.420 nan 0.000 0.270 264 P C -0.082 177.245 177.300 0.045 0.000 1.223 264 P CA 0.009 63.144 63.100 0.057 0.000 0.785 264 P CB 0.238 31.983 31.700 0.076 0.000 0.923 265 A N 2.078 124.929 122.820 0.051 0.000 2.492 265 A HA 0.066 4.386 4.320 0.000 0.000 0.236 265 A C 0.829 178.440 177.584 0.046 0.000 1.078 265 A CA 0.192 52.255 52.037 0.044 0.000 0.773 265 A CB -0.955 18.073 19.000 0.047 0.000 1.023 265 A HN 0.723 nan 8.150 nan 0.000 0.504 266 N N -2.274 116.449 118.700 0.039 0.000 2.754 266 N HA -0.152 4.589 4.740 0.000 0.000 0.248 266 N C -0.552 174.992 175.510 0.057 0.000 1.093 266 N CA 1.360 54.438 53.050 0.046 0.000 0.699 266 N CB -1.620 36.898 38.487 0.052 0.000 1.016 266 N HN 1.719 nan 8.380 nan 0.000 0.552 267 V N -2.100 117.826 119.914 0.019 0.000 2.737 267 V HA 0.479 4.599 4.120 0.000 0.000 0.298 267 V C 0.298 176.345 176.094 -0.078 0.000 1.163 267 V CA -0.496 61.776 62.300 -0.046 0.000 0.925 267 V CB 2.051 33.841 31.823 -0.055 0.000 1.037 267 V HN 0.108 nan 8.190 nan 0.000 0.433 268 T N 4.337 118.824 114.554 -0.112 0.000 2.900 268 T HA 0.286 4.636 4.350 0.000 0.000 0.307 268 T C 1.222 175.853 174.700 -0.114 0.000 1.065 268 T CA 0.694 62.739 62.100 -0.092 0.000 1.105 268 T CB 1.561 70.374 68.868 -0.091 0.000 0.979 268 T HN 0.774 nan 8.240 nan 0.000 0.544 269 V N 3.222 123.091 119.914 -0.074 0.000 2.231 269 V HA -0.246 3.874 4.120 0.000 0.000 0.248 269 V C 2.691 178.720 176.094 -0.107 0.000 1.054 269 V CA 2.438 64.692 62.300 -0.077 0.000 1.015 269 V CB -1.143 30.660 31.823 -0.033 0.000 0.638 269 V HN 1.067 nan 8.190 nan 0.000 0.444 270 A N -0.499 122.267 122.820 -0.091 0.000 1.986 270 A HA -0.272 4.048 4.320 0.000 0.000 0.220 270 A C 2.337 179.836 177.584 -0.142 0.000 1.171 270 A CA 2.716 54.695 52.037 -0.096 0.000 0.640 270 A CB -0.922 18.036 19.000 -0.070 0.000 0.811 270 A HN 0.592 nan 8.150 nan 0.000 0.451 271 T N 0.094 114.527 114.554 -0.203 0.000 2.770 271 T HA -0.126 4.224 4.350 0.000 0.000 0.263 271 T C 2.362 176.865 174.700 -0.329 0.000 1.039 271 T CA 1.807 63.707 62.100 -0.334 0.000 1.142 271 T CB -0.572 67.951 68.868 -0.574 0.000 0.868 271 T HN 0.819 nan 8.240 nan 0.000 0.435 272 S N 1.213 116.748 115.700 -0.276 0.000 2.383 272 S HA 0.047 4.517 4.470 0.000 0.000 0.229 272 S C 2.085 176.581 174.600 -0.172 0.000 1.030 272 S CA 1.466 59.539 58.200 -0.211 0.000 1.002 272 S CB -1.002 62.095 63.200 -0.171 0.000 0.829 272 S HN 0.964 nan 8.310 nan 0.000 0.467 273 G N 0.271 108.974 108.800 -0.161 0.000 2.141 273 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 273 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 273 G C -0.194 174.606 174.900 -0.166 0.000 0.982 273 G CA 0.228 45.244 45.100 -0.139 0.000 0.662 273 G HN 0.670 nan 8.290 nan 0.000 0.527 274 Q N 0.025 119.707 119.800 -0.197 0.000 2.259 274 Q HA 0.366 4.706 4.340 0.000 0.000 0.249 274 Q C -1.141 174.694 176.000 -0.275 0.000 0.914 274 Q CA -1.643 53.986 55.803 -0.290 0.000 0.904 274 Q CB 1.597 30.136 28.738 -0.331 0.000 1.213 274 Q HN 0.147 nan 8.270 nan 0.000 0.428 275 P HA -0.151 nan 4.420 nan 0.000 0.216 275 P C -0.424 176.891 177.300 0.025 0.000 1.150 275 P CA 1.497 64.501 63.100 -0.161 0.000 0.837 275 P CB 0.137 31.768 31.700 -0.116 0.000 0.786 276 F N -2.732 117.224 119.950 0.010 0.000 3.129 276 F HA 0.657 5.184 4.527 0.000 0.000 0.326 276 F C -0.829 174.998 175.800 0.045 0.000 1.202 276 F CA -1.589 56.446 58.000 0.059 0.000 0.929 276 F CB 0.112 39.209 39.000 0.162 0.000 1.473 276 F HN -0.269 nan 8.300 nan 0.000 0.512 277 N N -0.021 118.923 118.700 0.407 0.000 2.262 277 N HA 0.615 5.355 4.740 0.000 0.000 0.295 277 N C -2.353 173.368 175.510 0.352 0.000 1.161 277 N CA -0.526 52.652 53.050 0.213 0.000 0.767 277 N CB 2.039 40.596 38.487 0.117 0.000 1.499 277 N HN 0.732 nan 8.380 nan 0.000 0.476 278 L N 1.004 122.330 121.223 0.173 0.000 2.313 278 L HA 0.824 5.164 4.340 0.000 0.000 0.283 278 L C -0.461 176.529 176.870 0.201 0.000 1.013 278 L CA -0.546 54.392 54.840 0.163 0.000 0.816 278 L CB 1.497 43.418 42.059 -0.230 0.000 1.236 278 L HN 0.874 nan 8.230 nan 0.000 0.419 279 A N 2.560 125.593 122.820 0.355 0.000 2.332 279 A HA 0.739 5.059 4.320 0.000 0.000 0.300 279 A C 0.570 178.386 177.584 0.387 0.000 1.153 279 A CA 0.018 52.234 52.037 0.299 0.000 0.764 279 A CB 1.297 20.411 19.000 0.190 0.000 1.174 279 A HN 0.824 nan 8.150 nan 0.000 0.467 280 A N 1.910 124.941 122.820 0.351 0.000 2.167 280 A HA 0.474 4.794 4.320 0.000 0.000 0.214 280 A C 1.611 179.204 177.584 0.015 0.000 1.151 280 A CA 1.646 53.788 52.037 0.175 0.000 0.735 280 A CB -0.800 18.318 19.000 0.196 0.000 0.802 280 A HN 2.781 nan 8.150 nan 0.000 0.467 281 G N -1.160 107.678 108.800 0.063 0.000 2.499 281 G HA2 0.239 4.199 3.960 0.000 0.000 0.232 281 G HA3 0.239 4.199 3.960 0.000 0.000 0.232 281 G C 0.363 175.273 174.900 0.018 0.000 1.251 281 G CA -0.172 44.941 45.100 0.021 0.000 0.917 281 G HN 1.681 nan 8.290 nan 0.000 0.580 282 A N 0.442 123.260 122.820 -0.004 0.000 2.477 282 A HA 0.552 4.873 4.320 0.000 0.000 0.246 282 A C 1.463 179.054 177.584 0.011 0.000 1.078 282 A CA 1.305 53.347 52.037 0.008 0.000 0.770 282 A CB 0.242 19.243 19.000 0.001 0.000 1.011 282 A HN 1.579 nan 8.150 nan 0.000 0.494 283 E N 2.475 122.700 120.200 0.043 0.000 2.265 283 E HA -0.139 4.211 4.350 0.000 0.000 0.196 283 E C 1.271 177.925 176.600 0.091 0.000 0.996 283 E CA 1.397 57.842 56.400 0.075 0.000 0.832 283 E CB -0.132 29.620 29.700 0.087 0.000 0.756 283 E HN 0.644 nan 8.360 nan 0.000 0.491 284 A N 0.613 123.470 122.820 0.062 0.000 2.251 284 A HA 0.190 4.510 4.320 0.000 0.000 0.209 284 A C 1.953 179.572 177.584 0.058 0.000 1.187 284 A CA 0.218 52.300 52.037 0.075 0.000 0.823 284 A CB 0.386 19.418 19.000 0.054 0.000 0.846 284 A HN 0.214 nan 8.150 nan 0.000 0.486 285 V N -1.781 118.129 119.914 -0.006 0.000 3.048 285 V HA 0.223 4.343 4.120 0.000 0.000 0.241 285 V C 0.923 176.822 176.094 -0.325 0.000 1.129 285 V CA 1.411 63.651 62.300 -0.100 0.000 1.128 285 V CB 0.800 32.568 31.823 -0.092 0.000 0.849 285 V HN 0.528 nan 8.190 nan 0.000 0.475 286 S N -2.161 113.296 115.700 -0.405 0.000 2.683 286 S HA 0.700 5.170 4.470 0.000 0.000 0.269 286 S C -0.922 173.480 174.600 -0.329 0.000 1.165 286 S CA 0.170 57.795 58.200 -0.958 0.000 0.840 286 S CB 1.408 64.130 63.200 -0.796 0.000 1.169 286 S HN 0.823 nan 8.310 nan 0.000 0.490 287 G N 0.452 109.163 108.800 -0.148 0.000 2.387 287 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 287 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 287 G C -1.929 173.126 174.900 0.258 0.000 1.509 287 G CA -0.749 44.458 45.100 0.178 0.000 0.806 287 G HN 0.765 nan 8.290 nan 0.000 0.546 288 I N 1.987 122.714 120.570 0.261 0.000 2.294 288 I HA 0.181 4.351 4.170 0.000 0.000 0.295 288 I C 1.482 177.694 176.117 0.158 0.000 1.098 288 I CA -0.475 60.987 61.300 0.271 0.000 1.277 288 I CB 1.343 39.506 38.000 0.272 0.000 1.434 288 I HN 0.412 nan 8.210 nan 0.000 0.498 289 V N 2.592 122.538 119.914 0.053 0.000 3.647 289 V HA 0.620 4.740 4.120 0.000 0.000 0.279 289 V C 0.778 176.891 176.094 0.031 0.000 1.314 289 V CA 0.405 62.669 62.300 -0.060 0.000 1.125 289 V CB -0.667 30.877 31.823 -0.465 0.000 0.907 289 V HN 0.810 nan 8.190 nan 0.000 0.434 290 G N -1.928 106.945 108.800 0.122 0.000 2.322 290 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 290 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 290 G C -2.564 172.591 174.900 0.426 0.000 1.369 290 G CA -0.214 45.081 45.100 0.325 0.000 0.821 290 G HN 0.281 nan 8.290 nan 0.000 0.536 291 W N 1.456 122.956 121.300 0.333 0.000 2.822 291 W HA 0.523 5.183 4.660 0.000 0.000 0.317 291 W C 0.285 176.952 176.519 0.247 0.000 1.033 291 W CA -0.290 57.186 57.345 0.218 0.000 1.252 291 W CB 1.160 30.646 29.460 0.043 0.000 1.186 291 W HN 1.014 nan 8.180 nan 0.000 0.383 292 G N 2.416 111.400 108.800 0.308 0.000 2.611 292 G HA2 0.066 4.026 3.960 0.000 0.000 0.273 292 G HA3 0.066 4.026 3.960 0.000 0.000 0.273 292 G C -0.126 174.821 174.900 0.078 0.000 1.305 292 G CA -0.604 44.657 45.100 0.267 0.000 1.010 292 G HN 0.552 nan 8.290 nan 0.000 0.509 293 N N 0.671 119.391 118.700 0.033 0.000 3.301 293 N HA 0.276 5.016 4.740 0.000 0.000 0.289 293 N C -0.535 174.941 175.510 -0.056 0.000 1.343 293 N CA -0.186 52.856 53.050 -0.014 0.000 1.136 293 N CB 0.359 38.810 38.487 -0.061 0.000 1.402 293 N HN 0.149 nan 8.380 nan 0.000 0.516 294 M N 0.324 119.870 119.600 -0.090 0.000 2.501 294 M HA 0.323 4.803 4.480 0.000 0.000 0.293 294 M C -0.959 175.300 176.300 -0.067 0.000 1.192 294 M CA -0.723 54.514 55.300 -0.106 0.000 0.886 294 M CB 2.050 34.502 32.600 -0.248 0.000 1.710 294 M HN 0.053 nan 8.290 nan 0.000 0.457 295 D N 1.569 121.947 120.400 -0.036 0.000 2.362 295 D HA 0.235 4.875 4.640 0.000 0.000 0.242 295 D C -0.074 176.206 176.300 -0.034 0.000 1.132 295 D CA 0.513 54.509 54.000 -0.007 0.000 0.907 295 D CB 1.030 41.835 40.800 0.009 0.000 1.195 295 D HN 0.395 nan 8.370 nan 0.000 0.429 296 T N 1.123 115.674 114.554 -0.006 0.000 2.913 296 T HA 0.370 4.720 4.350 0.000 0.000 0.297 296 T C 0.353 175.010 174.700 -0.071 0.000 1.029 296 T CA -0.344 61.733 62.100 -0.038 0.000 1.104 296 T CB 0.256 69.134 68.868 0.015 0.000 0.964 296 T HN 0.129 nan 8.240 nan 0.000 0.532 297 I N 3.764 124.282 120.570 -0.088 0.000 2.321 297 I HA 0.331 4.501 4.170 0.000 0.000 0.291 297 I C -0.281 175.720 176.117 -0.194 0.000 0.998 297 I CA -0.814 60.412 61.300 -0.124 0.000 1.227 297 I CB 1.500 39.442 38.000 -0.096 0.000 1.368 297 I HN 0.228 nan 8.210 nan 0.000 0.466 298 V N 7.567 127.250 119.914 -0.385 0.000 2.439 298 V HA 0.467 4.587 4.120 0.000 0.000 0.282 298 V C 0.103 175.913 176.094 -0.475 0.000 1.039 298 V CA -0.447 61.493 62.300 -0.599 0.000 0.913 298 V CB 1.672 32.666 31.823 -1.382 0.000 0.983 298 V HN 0.487 nan 8.190 nan 0.000 0.460 299 I N 5.022 125.416 120.570 -0.294 0.000 2.466 299 I HA 0.556 4.726 4.170 0.000 0.000 0.289 299 I C -0.152 175.816 176.117 -0.247 0.000 1.026 299 I CA -0.590 60.602 61.300 -0.180 0.000 1.078 299 I CB 1.998 39.930 38.000 -0.113 0.000 1.249 299 I HN 0.593 nan 8.210 nan 0.000 0.429 300 R N 6.720 127.081 120.500 -0.231 0.000 2.371 300 R HA 0.561 4.901 4.340 0.000 0.000 0.312 300 R C -1.850 174.245 176.300 -0.342 0.000 0.980 300 R CA -0.426 55.374 56.100 -0.499 0.000 0.867 300 R CB 1.460 31.370 30.300 -0.650 0.000 1.163 300 R HN 0.447 nan 8.270 nan 0.000 0.492 301 V N 2.981 122.662 119.914 -0.387 0.000 2.498 301 V HA 0.295 4.415 4.120 0.000 0.000 0.279 301 V C 0.143 176.061 176.094 -0.295 0.000 1.048 301 V CA -0.286 61.776 62.300 -0.397 0.000 0.967 301 V CB 1.401 32.709 31.823 -0.857 0.000 0.988 301 V HN 0.726 nan 8.190 nan 0.000 0.473 302 S N 3.274 118.848 115.700 -0.210 0.000 2.502 302 S HA 0.865 5.335 4.470 0.000 0.000 0.304 302 S C -0.526 173.992 174.600 -0.135 0.000 1.097 302 S CA -0.103 58.007 58.200 -0.149 0.000 1.045 302 S CB 1.409 64.535 63.200 -0.122 0.000 1.019 302 S HN 1.188 nan 8.310 nan 0.000 0.481 303 A N 5.708 128.460 122.820 -0.113 0.000 2.437 303 A HA 0.812 5.132 4.320 0.000 0.000 0.293 303 A C -3.042 174.492 177.584 -0.083 0.000 1.038 303 A CA -1.527 50.438 52.037 -0.120 0.000 0.708 303 A CB 1.441 20.348 19.000 -0.155 0.000 1.251 303 A HN 0.585 nan 8.150 nan 0.000 0.409 304 P HA 0.270 nan 4.420 nan 0.000 0.274 304 P C 0.030 177.292 177.300 -0.063 0.000 1.256 304 P CA 0.072 63.132 63.100 -0.067 0.000 0.795 304 P CB 0.480 32.136 31.700 -0.073 0.000 1.038 305 T N 0.491 115.015 114.554 -0.050 0.000 2.916 305 T HA 0.370 4.720 4.350 0.000 0.000 0.303 305 T C 1.329 175.999 174.700 -0.050 0.000 1.025 305 T CA 1.642 63.716 62.100 -0.043 0.000 1.142 305 T CB -0.414 68.434 68.868 -0.033 0.000 0.947 305 T HN 0.802 nan 8.240 nan 0.000 0.544 306 G N 1.915 110.687 108.800 -0.046 0.000 2.195 306 G HA2 -0.088 3.872 3.960 0.000 0.000 0.246 306 G HA3 -0.088 3.872 3.960 0.000 0.000 0.246 306 G C 0.231 175.095 174.900 -0.059 0.000 0.984 306 G CA -0.084 44.988 45.100 -0.047 0.000 0.633 306 G HN 1.127 nan 8.290 nan 0.000 0.525 307 A N -0.180 122.597 122.820 -0.073 0.000 2.327 307 A HA 0.771 5.091 4.320 0.000 0.000 0.283 307 A C 0.363 177.906 177.584 -0.069 0.000 1.127 307 A CA 0.282 52.264 52.037 -0.092 0.000 0.810 307 A CB 1.657 20.580 19.000 -0.127 0.000 1.066 307 A HN 1.715 nan 8.150 nan 0.000 0.492 308 V N 3.431 123.318 119.914 -0.045 0.000 2.266 308 V HA 0.426 4.546 4.120 0.000 0.000 0.271 308 V C -1.052 175.045 176.094 0.004 0.000 1.032 308 V CA -0.809 61.481 62.300 -0.016 0.000 0.806 308 V CB 0.446 32.272 31.823 0.005 0.000 1.052 308 V HN 0.737 nan 8.190 nan 0.000 0.449 309 N N 4.567 123.217 118.700 -0.083 0.000 2.485 309 N HA 0.569 5.309 4.740 0.000 0.000 0.243 309 N C -0.569 174.961 175.510 0.033 0.000 0.987 309 N CA -0.054 52.850 53.050 -0.243 0.000 0.940 309 N CB 1.723 39.724 38.487 -0.809 0.000 1.122 309 N HN 0.850 nan 8.380 nan 0.000 0.509 310 S N 0.139 115.991 115.700 0.254 0.000 2.570 310 S HA 0.974 5.444 4.470 0.000 0.000 0.286 310 S C -0.626 174.236 174.600 0.437 0.000 1.099 310 S CA -0.925 57.429 58.200 0.256 0.000 0.913 310 S CB 2.391 65.659 63.200 0.113 0.000 1.085 310 S HN 0.562 nan 8.310 nan 0.000 0.480 311 A N 1.074 124.076 122.820 0.304 0.000 2.599 311 A HA 0.751 5.071 4.320 0.000 0.000 0.290 311 A C -1.664 176.009 177.584 0.148 0.000 1.101 311 A CA -0.759 51.445 52.037 0.278 0.000 0.674 311 A CB 0.890 20.158 19.000 0.447 0.000 1.277 311 A HN 0.717 nan 8.150 nan 0.000 0.419 312 I N 1.668 122.344 120.570 0.178 0.000 2.307 312 I HA 0.292 4.462 4.170 0.000 0.000 0.289 312 I C -0.452 175.771 176.117 0.177 0.000 1.021 312 I CA -0.066 61.326 61.300 0.153 0.000 1.224 312 I CB 0.836 38.929 38.000 0.156 0.000 1.376 312 I HN 0.608 nan 8.210 nan 0.000 0.470 313 L N 7.929 129.192 121.223 0.066 0.000 2.276 313 L HA 0.388 4.728 4.340 0.000 0.000 0.286 313 L C -0.265 176.601 176.870 -0.007 0.000 1.061 313 L CA -0.261 54.584 54.840 0.008 0.000 0.807 313 L CB 0.637 42.627 42.059 -0.116 0.000 1.177 313 L HN 0.542 nan 8.230 nan 0.000 0.429 314 K N 3.089 123.482 120.400 -0.012 0.000 2.443 314 K HA 0.565 4.885 4.320 0.000 0.000 0.252 314 K C -1.445 174.973 176.600 -0.304 0.000 0.933 314 K CA -0.597 55.568 56.287 -0.203 0.000 0.792 314 K CB 2.224 34.595 32.500 -0.215 0.000 1.185 314 K HN 0.563 nan 8.250 nan 0.000 0.425 315 T N 1.913 116.263 114.554 -0.341 0.000 2.893 315 T HA 0.516 4.866 4.350 0.000 0.000 0.293 315 T C -1.139 173.601 174.700 0.066 0.000 1.027 315 T CA -0.825 61.257 62.100 -0.030 0.000 0.988 315 T CB 1.046 69.953 68.868 0.065 0.000 1.043 315 T HN 0.389 nan 8.240 nan 0.000 0.461 316 W N 0.797 122.331 121.300 0.391 0.000 2.844 316 W HA 0.709 5.369 4.660 0.000 0.000 0.340 316 W C -0.671 176.034 176.519 0.310 0.000 1.093 316 W CA -1.246 56.285 57.345 0.310 0.000 1.212 316 W CB 2.203 31.799 29.460 0.226 0.000 1.422 316 W HN 0.819 nan 8.180 nan 0.000 0.515 317 A N 2.036 125.097 122.820 0.402 0.000 2.509 317 A HA 0.468 4.788 4.320 0.000 0.000 0.282 317 A C -1.485 176.180 177.584 0.135 0.000 1.054 317 A CA -0.436 51.798 52.037 0.329 0.000 0.820 317 A CB 0.622 19.907 19.000 0.476 0.000 1.333 317 A HN 0.617 nan 8.150 nan 0.000 0.409 318 C N 5.124 124.517 119.300 0.154 0.000 2.295 318 C HA 0.883 5.343 4.460 0.000 0.000 0.331 318 C C -0.335 174.650 174.990 -0.008 0.000 1.280 318 C CA -0.381 58.676 59.018 0.064 0.000 1.746 318 C CB -0.878 26.911 27.740 0.081 0.000 2.328 318 C HN 0.905 nan 8.230 nan 0.000 0.521 319 L N 3.375 124.539 121.223 -0.099 0.000 2.415 319 L HA 0.723 5.063 4.340 0.000 0.000 0.256 319 L C -0.725 176.055 176.870 -0.149 0.000 1.010 319 L CA -0.685 54.013 54.840 -0.236 0.000 0.826 319 L CB 1.680 43.379 42.059 -0.600 0.000 1.405 319 L HN 0.454 nan 8.230 nan 0.000 0.410 320 E N 0.892 121.000 120.200 -0.154 0.000 2.113 320 E HA 0.432 4.782 4.350 0.000 0.000 0.273 320 E C -1.761 174.848 176.600 0.015 0.000 0.924 320 E CA -0.481 55.914 56.400 -0.008 0.000 0.764 320 E CB 1.513 31.245 29.700 0.054 0.000 1.104 320 E HN 0.426 nan 8.360 nan 0.000 0.406 321 Y N 1.251 121.641 120.300 0.150 0.000 2.446 321 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 321 Y C 0.505 176.437 175.900 0.054 0.000 1.055 321 Y CA -0.960 57.231 58.100 0.152 0.000 1.101 321 Y CB 1.194 39.699 38.460 0.075 0.000 1.221 321 Y HN 0.192 nan 8.280 nan 0.000 0.460 322 R N 3.849 124.462 120.500 0.188 0.000 2.235 322 R HA 0.283 4.623 4.340 0.000 0.000 0.338 322 R C -2.793 173.556 176.300 0.081 0.000 1.087 322 R CA -2.106 53.996 56.100 0.003 0.000 0.948 322 R CB 0.252 30.436 30.300 -0.194 0.000 1.099 322 R HN 0.370 nan 8.270 nan 0.000 0.483 323 P HA 0.074 nan 4.420 nan 0.000 0.271 323 P C -0.574 176.859 177.300 0.221 0.000 1.216 323 P CA -0.143 63.020 63.100 0.105 0.000 0.776 323 P CB 0.645 32.329 31.700 -0.027 0.000 0.881 324 N N 3.569 122.378 118.700 0.181 0.000 2.472 324 N HA 0.144 4.884 4.740 0.000 0.000 0.277 324 N C -1.269 174.292 175.510 0.085 0.000 1.081 324 N CA -1.551 51.568 53.050 0.115 0.000 0.973 324 N CB 0.708 39.222 38.487 0.046 0.000 1.105 324 N HN 0.354 nan 8.380 nan 0.000 0.470 325 P HA -0.202 nan 4.420 nan 0.000 0.220 325 P C 0.160 177.265 177.300 -0.324 0.000 1.144 325 P CA 1.436 64.241 63.100 -0.491 0.000 0.800 325 P CB 0.009 31.468 31.700 -0.401 0.000 0.772 326 N N -0.331 118.279 118.700 -0.148 0.000 2.416 326 N HA 0.071 4.811 4.740 0.000 0.000 0.177 326 N C 0.838 176.306 175.510 -0.069 0.000 1.036 326 N CA 0.082 53.070 53.050 -0.103 0.000 0.901 326 N CB -0.595 37.854 38.487 -0.063 0.000 0.976 326 N HN -0.030 nan 8.380 nan 0.000 0.444 327 A N 0.453 123.253 122.820 -0.033 0.000 2.483 327 A HA 0.132 4.452 4.320 0.000 0.000 0.238 327 A C 1.070 178.651 177.584 -0.005 0.000 1.070 327 A CA -0.125 51.906 52.037 -0.010 0.000 0.770 327 A CB 0.158 19.171 19.000 0.021 0.000 1.008 327 A HN 0.281 nan 8.150 nan 0.000 0.497 328 M N 2.216 121.801 119.600 -0.026 0.000 2.561 328 M HA 0.035 4.515 4.480 0.000 0.000 0.238 328 M C 1.389 177.645 176.300 -0.072 0.000 1.131 328 M CA 0.836 56.106 55.300 -0.050 0.000 1.046 328 M CB -0.736 31.834 32.600 -0.049 0.000 1.532 328 M HN 0.856 nan 8.290 nan 0.000 0.497 329 L N -3.072 118.155 121.223 0.006 0.000 2.592 329 L HA 0.041 4.381 4.340 0.000 0.000 0.227 329 L C 2.038 178.941 176.870 0.055 0.000 1.127 329 L CA 0.374 55.279 54.840 0.108 0.000 0.884 329 L CB -0.880 41.247 42.059 0.112 0.000 1.065 329 L HN 0.025 nan 8.230 nan 0.000 0.457 330 Y N 2.713 122.952 120.300 -0.101 0.000 2.181 330 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 330 Y C 2.752 178.589 175.900 -0.105 0.000 1.146 330 Y CA 2.212 60.265 58.100 -0.078 0.000 1.164 330 Y CB -0.064 38.348 38.460 -0.079 0.000 0.982 330 Y HN 0.495 nan 8.280 nan 0.000 0.515 331 Q N -1.235 118.540 119.800 -0.042 0.000 2.515 331 Q HA -0.101 4.239 4.340 0.000 0.000 0.214 331 Q C 0.578 176.452 176.000 -0.210 0.000 0.971 331 Q CA 0.876 56.599 55.803 -0.133 0.000 0.952 331 Q CB -0.680 27.945 28.738 -0.188 0.000 0.999 331 Q HN 0.531 nan 8.270 nan 0.000 0.524 332 F N 0.896 120.834 119.950 -0.020 0.000 2.678 332 F HA 0.360 4.888 4.527 0.000 0.000 0.305 332 F C 1.541 177.317 175.800 -0.040 0.000 1.090 332 F CA -0.629 57.359 58.000 -0.019 0.000 1.272 332 F CB -0.047 38.942 39.000 -0.018 0.000 1.060 332 F HN 0.011 nan 8.300 nan 0.000 0.576 333 G N -0.427 108.366 108.800 -0.012 0.000 2.684 333 G HA2 0.386 4.346 3.960 0.000 0.000 0.255 333 G HA3 0.386 4.346 3.960 0.000 0.000 0.255 333 G C -0.797 174.098 174.900 -0.008 0.000 1.219 333 G CA 0.220 45.228 45.100 -0.153 0.000 0.901 333 G HN 0.518 nan 8.290 nan 0.000 0.548 334 H N -3.008 116.009 119.070 -0.087 0.000 2.902 334 H HA 0.485 5.041 4.556 0.000 0.000 0.297 334 H C -1.756 173.542 175.328 -0.049 0.000 1.406 334 H CA -1.032 54.984 56.048 -0.052 0.000 1.134 334 H CB 0.686 30.435 29.762 -0.021 0.000 1.833 334 H HN 0.304 nan 8.280 nan 0.000 0.527 335 D N 0.475 120.996 120.400 0.202 0.000 2.198 335 D HA 0.426 5.066 4.640 0.000 0.000 0.245 335 D C 0.369 176.777 176.300 0.180 0.000 1.079 335 D CA 0.269 54.313 54.000 0.072 0.000 0.854 335 D CB 1.397 42.202 40.800 0.009 0.000 1.148 335 D HN 0.902 nan 8.370 nan 0.000 0.456 336 S N 3.169 118.909 115.700 0.067 0.000 2.563 336 S HA 0.234 4.704 4.470 0.000 0.000 0.284 336 S C -2.032 172.593 174.600 0.042 0.000 1.331 336 S CA -0.702 57.580 58.200 0.137 0.000 1.047 336 S CB -0.225 63.119 63.200 0.240 0.000 0.859 336 S HN 0.219 nan 8.310 nan 0.000 0.514 337 P HA 0.325 nan 4.420 nan 0.000 0.274 337 P C -2.819 174.437 177.300 -0.074 0.000 1.237 337 P CA -1.443 61.630 63.100 -0.045 0.000 0.793 337 P CB -0.237 31.421 31.700 -0.071 0.000 0.977 338 P HA -0.017 nan 4.420 nan 0.000 0.270 338 P C 0.180 177.433 177.300 -0.078 0.000 1.223 338 P CA -0.326 62.734 63.100 -0.067 0.000 0.785 338 P CB 0.182 31.850 31.700 -0.053 0.000 0.923 339 C N 2.288 121.550 119.300 -0.064 0.000 2.437 339 C HA -0.032 4.428 4.460 0.000 0.000 0.399 339 C C 0.677 175.632 174.990 -0.058 0.000 1.478 339 C CA 0.819 59.798 59.018 -0.064 0.000 1.538 339 C CB -2.133 25.587 27.740 -0.034 0.000 2.506 339 C HN 0.530 nan 8.230 nan 0.000 0.603 340 D N 3.872 124.228 120.400 -0.074 0.000 2.412 340 D HA 0.168 4.808 4.640 0.000 0.000 0.276 340 D C 0.799 177.093 176.300 -0.009 0.000 1.196 340 D CA -0.302 53.674 54.000 -0.040 0.000 0.905 340 D CB 0.534 41.305 40.800 -0.049 0.000 1.081 340 D HN 0.678 nan 8.370 nan 0.000 0.502 341 E N 1.805 122.009 120.200 0.007 0.000 2.114 341 E HA -0.172 4.178 4.350 0.000 0.000 0.199 341 E C 1.406 178.042 176.600 0.059 0.000 1.008 341 E CA 1.461 57.880 56.400 0.031 0.000 0.810 341 E CB -0.105 29.612 29.700 0.027 0.000 0.739 341 E HN 0.353 nan 8.360 nan 0.000 0.456 342 V N 0.393 120.342 119.914 0.058 0.000 2.323 342 V HA -0.187 3.933 4.120 0.000 0.000 0.244 342 V C 2.371 178.536 176.094 0.120 0.000 1.041 342 V CA 1.701 64.047 62.300 0.077 0.000 1.025 342 V CB -0.967 30.891 31.823 0.059 0.000 0.656 342 V HN 0.443 nan 8.190 nan 0.000 0.451 343 A N -0.128 122.770 122.820 0.129 0.000 1.883 343 A HA -0.176 4.144 4.320 0.000 0.000 0.217 343 A C 2.221 179.992 177.584 0.313 0.000 1.186 343 A CA 1.825 53.995 52.037 0.222 0.000 0.624 343 A CB -0.635 18.491 19.000 0.210 0.000 0.822 343 A HN 0.478 nan 8.150 nan 0.000 0.444 344 L N -1.221 120.125 121.223 0.205 0.000 2.079 344 L HA -0.248 4.092 4.340 0.000 0.000 0.210 344 L C 2.901 179.954 176.870 0.306 0.000 1.081 344 L CA 1.820 56.797 54.840 0.228 0.000 0.752 344 L CB -0.414 41.700 42.059 0.091 0.000 0.896 344 L HN 0.470 nan 8.230 nan 0.000 0.433 345 Q N -0.067 119.867 119.800 0.224 0.000 2.033 345 Q HA -0.150 4.191 4.340 0.000 0.000 0.196 345 Q C 2.039 178.163 176.000 0.207 0.000 0.970 345 Q CA 1.257 57.175 55.803 0.192 0.000 0.828 345 Q CB -0.046 28.765 28.738 0.123 0.000 0.895 345 Q HN 0.131 nan 8.270 nan 0.000 0.440 346 E N -0.588 119.727 120.200 0.192 0.000 2.273 346 E HA -0.189 4.161 4.350 0.000 0.000 0.198 346 E C 1.607 178.331 176.600 0.206 0.000 1.002 346 E CA 0.717 57.210 56.400 0.156 0.000 0.828 346 E CB -0.326 29.463 29.700 0.148 0.000 0.747 346 E HN 0.515 nan 8.360 nan 0.000 0.491 347 Y N 0.454 120.878 120.300 0.207 0.000 2.243 347 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 347 Y C 2.294 178.360 175.900 0.276 0.000 1.124 347 Y CA 1.414 59.701 58.100 0.311 0.000 1.159 347 Y CB 0.046 38.742 38.460 0.394 0.000 1.008 347 Y HN -0.131 nan 8.280 nan 0.000 0.527 348 R N 0.056 120.731 120.500 0.292 0.000 2.092 348 R HA -0.085 4.256 4.340 0.000 0.000 0.231 348 R C 2.611 178.922 176.300 0.019 0.000 1.119 348 R CA 1.928 58.114 56.100 0.143 0.000 0.970 348 R CB -0.913 29.526 30.300 0.231 0.000 0.864 348 R HN 0.583 nan 8.270 nan 0.000 0.440 349 T N -2.439 112.129 114.554 0.022 0.000 2.896 349 T HA -0.002 4.348 4.350 0.000 0.000 0.263 349 T C 1.895 176.528 174.700 -0.111 0.000 1.050 349 T CA 1.021 63.104 62.100 -0.028 0.000 1.140 349 T CB -0.354 68.513 68.868 -0.003 0.000 0.877 349 T HN -0.037 nan 8.240 nan 0.000 0.457 350 V N 2.094 121.895 119.914 -0.189 0.000 2.407 350 V HA -0.019 4.101 4.120 0.000 0.000 0.248 350 V C 3.273 179.092 176.094 -0.458 0.000 1.055 350 V CA 1.597 63.660 62.300 -0.396 0.000 1.049 350 V CB -1.394 30.055 31.823 -0.623 0.000 0.662 350 V HN 0.709 nan 8.190 nan 0.000 0.455 351 A N 1.518 124.121 122.820 -0.362 0.000 1.883 351 A HA -0.260 4.060 4.320 0.000 0.000 0.217 351 A C 2.298 179.809 177.584 -0.121 0.000 1.186 351 A CA 2.170 54.090 52.037 -0.196 0.000 0.624 351 A CB -0.527 18.383 19.000 -0.150 0.000 0.822 351 A HN 0.712 nan 8.150 nan 0.000 0.444 352 R N -0.890 119.553 120.500 -0.094 0.000 2.235 352 R HA 0.115 4.455 4.340 0.000 0.000 0.213 352 R C 1.510 177.773 176.300 -0.062 0.000 1.059 352 R CA 1.545 57.612 56.100 -0.054 0.000 0.997 352 R CB -0.421 29.862 30.300 -0.028 0.000 0.884 352 R HN 0.280 nan 8.270 nan 0.000 0.462 353 S N 0.554 116.195 115.700 -0.099 0.000 2.501 353 S HA 0.215 4.685 4.470 0.000 0.000 0.220 353 S C 0.541 175.087 174.600 -0.089 0.000 0.997 353 S CA -0.101 58.044 58.200 -0.090 0.000 0.919 353 S CB 0.006 63.140 63.200 -0.110 0.000 0.778 353 S HN 0.140 nan 8.310 nan 0.000 0.523 354 L N 2.498 123.657 121.223 -0.107 0.000 2.421 354 L HA 0.384 4.724 4.340 0.000 0.000 0.263 354 L C -1.998 174.850 176.870 -0.037 0.000 1.122 354 L CA -2.003 52.789 54.840 -0.079 0.000 0.804 354 L CB -0.290 41.710 42.059 -0.097 0.000 1.150 354 L HN 0.008 nan 8.230 nan 0.000 0.457 355 P HA 0.106 nan 4.420 nan 0.000 0.274 355 P C 0.872 178.170 177.300 -0.004 0.000 1.246 355 P CA -0.567 62.536 63.100 0.005 0.000 0.795 355 P CB 0.837 32.549 31.700 0.020 0.000 1.006 356 V N -0.342 119.594 119.914 0.036 0.000 2.380 356 V HA -0.100 4.021 4.120 0.000 0.000 0.251 356 V C 1.199 177.263 176.094 -0.050 0.000 1.063 356 V CA 2.618 64.942 62.300 0.040 0.000 1.055 356 V CB -1.148 30.751 31.823 0.126 0.000 0.657 356 V HN 0.939 nan 8.190 nan 0.000 0.455 357 A N -1.417 121.322 122.820 -0.135 0.000 2.540 357 A HA 0.715 5.035 4.320 0.000 0.000 0.291 357 A C -1.167 176.089 177.584 -0.547 0.000 1.083 357 A CA 0.205 51.988 52.037 -0.424 0.000 0.650 357 A CB 1.705 20.297 19.000 -0.680 0.000 1.292 357 A HN 0.923 nan 8.150 nan 0.000 0.435 358 V N -1.132 118.417 119.914 -0.608 0.000 3.049 358 V HA 0.796 4.916 4.120 0.000 0.000 0.309 358 V C -0.181 175.695 176.094 -0.363 0.000 1.148 358 V CA -0.614 61.464 62.300 -0.372 0.000 0.990 358 V CB 1.385 33.157 31.823 -0.085 0.000 1.039 358 V HN 1.669 nan 8.190 nan 0.000 0.430 359 I N 1.731 122.234 120.570 -0.110 0.000 2.813 359 I HA 0.548 4.718 4.170 0.000 0.000 0.287 359 I C 1.589 177.692 176.117 -0.024 0.000 1.196 359 I CA 0.407 61.708 61.300 0.002 0.000 1.421 359 I CB 0.954 39.009 38.000 0.090 0.000 1.365 359 I HN 0.927 nan 8.210 nan 0.000 0.591 360 A N 4.381 127.175 122.820 -0.042 0.000 2.186 360 A HA -0.032 4.288 4.320 0.000 0.000 0.219 360 A C 2.250 179.874 177.584 0.067 0.000 1.159 360 A CA 1.605 53.637 52.037 -0.008 0.000 0.680 360 A CB -0.842 18.101 19.000 -0.094 0.000 0.787 360 A HN 1.062 nan 8.150 nan 0.000 0.467 361 A N -0.614 122.221 122.820 0.024 0.000 2.066 361 A HA -0.010 4.311 4.320 0.000 0.000 0.218 361 A C 1.194 178.768 177.584 -0.016 0.000 1.157 361 A CA 0.993 53.036 52.037 0.011 0.000 0.670 361 A CB -0.183 18.818 19.000 0.001 0.000 0.804 361 A HN 0.680 nan 8.150 nan 0.000 0.453 362 Q N 1.078 120.862 119.800 -0.026 0.000 2.849 362 Q HA 0.342 4.683 4.340 0.000 0.000 0.289 362 Q C -0.767 175.167 176.000 -0.110 0.000 1.012 362 Q CA -0.357 55.412 55.803 -0.057 0.000 0.899 362 Q CB -0.018 28.699 28.738 -0.035 0.000 1.235 362 Q HN 0.830 nan 8.270 nan 0.000 0.457 363 N N 0.000 118.588 118.700 -0.187 0.000 1.763 363 N HA 0.000 4.740 4.740 0.000 0.000 0.220 363 N CA 0.000 52.783 53.050 -0.445 0.000 0.885 363 N CB 0.000 38.207 38.487 -0.466 0.000 1.341 363 N HN 0.000 nan 8.380 nan 0.000 0.667