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 1kwp_1_A DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV TSQVLGLGIN GKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGD QAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT SXXXXXXXXX XXXXXXXXXX GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFYS NHGLAISPGM KTRIRMXXYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWEDVKEE MTSALATMRV DYEQIKIKKI EDASNPLLLK 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.816 175.800 0.026 0.000 0.967 46 F CA 0.000 58.017 58.000 0.029 0.000 1.383 46 F CB 0.000 39.021 39.000 0.034 0.000 1.145 47 H N -0.009 119.077 119.070 0.027 0.000 2.792 47 H HA 0.908 5.464 4.556 0.000 0.000 0.298 47 H C -0.088 175.256 175.328 0.026 0.000 1.042 47 H CA -0.375 55.687 56.048 0.025 0.000 1.300 47 H CB 0.371 30.146 29.762 0.023 0.000 1.431 47 H HN 2.451 nan 8.280 nan 0.000 0.496 48 V N 1.146 121.077 119.914 0.029 0.000 2.726 48 V HA 0.453 4.573 4.120 0.000 0.000 0.304 48 V C 0.556 176.675 176.094 0.040 0.000 1.115 48 V CA 1.209 63.531 62.300 0.036 0.000 1.264 48 V CB -1.049 30.796 31.823 0.038 0.000 0.867 48 V HN 1.394 nan 8.190 nan 0.000 0.498 49 K N 3.813 124.243 120.400 0.050 0.000 2.340 49 K HA 0.794 5.114 4.320 0.000 0.000 0.244 49 K C 0.351 177.024 176.600 0.122 0.000 0.973 49 K CA 0.110 56.434 56.287 0.063 0.000 0.828 49 K CB 1.392 33.908 32.500 0.025 0.000 1.226 49 K HN 1.351 nan 8.250 nan 0.000 0.437 50 S N 0.053 115.842 115.700 0.150 0.000 2.558 50 S HA 0.396 4.867 4.470 0.000 0.000 0.287 50 S C 0.878 175.698 174.600 0.367 0.000 1.321 50 S CA 0.455 58.768 58.200 0.188 0.000 1.048 50 S CB 0.040 63.336 63.200 0.161 0.000 0.844 50 S HN 1.080 nan 8.310 nan 0.000 0.512 51 G N 2.274 111.213 108.800 0.232 0.000 2.539 51 G HA2 0.399 4.359 3.960 0.000 0.000 0.258 51 G HA3 0.399 4.359 3.960 0.000 0.000 0.258 51 G C -0.409 174.305 174.900 -0.310 0.000 1.202 51 G CA -0.751 44.442 45.100 0.155 0.000 0.851 51 G HN 0.816 nan 8.290 nan 0.000 0.556 52 L N 0.656 121.156 121.223 -1.205 0.000 2.410 52 L HA 0.324 4.664 4.340 0.000 0.000 0.273 52 L C 0.418 176.888 176.870 -0.666 0.000 1.144 52 L CA -0.427 53.504 54.840 -1.515 0.000 0.863 52 L CB 0.496 41.342 42.059 -2.023 0.000 1.140 52 L HN 0.676 nan 8.230 nan 0.000 0.463 53 Q N 6.006 125.515 119.800 -0.485 0.000 2.363 53 Q HA 0.414 4.754 4.340 0.000 0.000 0.265 53 Q C -1.102 174.722 176.000 -0.294 0.000 1.032 53 Q CA -0.706 54.913 55.803 -0.307 0.000 0.746 53 Q CB 1.280 29.896 28.738 -0.203 0.000 1.237 53 Q HN 0.665 nan 8.270 nan 0.000 0.475 54 I N 3.474 123.888 120.570 -0.261 0.000 2.574 54 I HA 0.031 4.201 4.170 0.000 0.000 0.291 54 I C 0.106 176.105 176.117 -0.197 0.000 1.131 54 I CA -0.141 61.021 61.300 -0.231 0.000 1.352 54 I CB -0.155 37.745 38.000 -0.168 0.000 1.431 54 I HN 0.474 nan 8.210 nan 0.000 0.543 55 K N 5.916 126.147 120.400 -0.281 0.000 2.484 55 K HA -0.012 4.308 4.320 0.000 0.000 0.280 55 K C 0.613 177.171 176.600 -0.070 0.000 1.013 55 K CA -0.164 55.986 56.287 -0.228 0.000 1.029 55 K CB 0.844 33.088 32.500 -0.426 0.000 0.902 55 K HN 0.313 nan 8.250 nan 0.000 0.481 56 K N 1.927 122.329 120.400 0.003 0.000 2.334 56 K HA -0.011 4.309 4.320 0.000 0.000 0.195 56 K C 0.043 176.703 176.600 0.100 0.000 1.045 56 K CA 0.323 56.639 56.287 0.048 0.000 1.004 56 K CB -0.116 32.392 32.500 0.014 0.000 0.837 56 K HN 0.753 nan 8.250 nan 0.000 0.510 57 N N -0.133 118.642 118.700 0.125 0.000 2.297 57 N HA 0.139 4.879 4.740 0.000 0.000 0.232 57 N C -0.249 175.346 175.510 0.142 0.000 1.311 57 N CA -0.049 53.074 53.050 0.121 0.000 0.897 57 N CB 0.401 38.959 38.487 0.117 0.000 1.137 57 N HN 0.010 nan 8.380 nan 0.000 0.449 58 A N 0.111 122.968 122.820 0.062 0.000 2.520 58 A HA 0.036 4.356 4.320 0.000 0.000 0.235 58 A C 1.115 178.621 177.584 -0.129 0.000 1.065 58 A CA -0.440 51.592 52.037 -0.008 0.000 0.764 58 A CB -0.407 18.589 19.000 -0.006 0.000 1.002 58 A HN 0.882 nan 8.150 nan 0.000 0.502 59 I N 1.800 122.165 120.570 -0.342 0.000 2.617 59 I HA -0.129 4.041 4.170 0.000 0.000 0.256 59 I C 1.705 177.629 176.117 -0.322 0.000 1.167 59 I CA 1.383 62.224 61.300 -0.764 0.000 1.469 59 I CB -0.050 37.437 38.000 -0.855 0.000 1.098 59 I HN 0.803 nan 8.210 nan 0.000 0.436 60 I N -0.615 119.859 120.570 -0.160 0.000 3.334 60 I HA -0.096 4.075 4.170 0.000 0.000 0.282 60 I C 1.056 177.159 176.117 -0.024 0.000 1.313 60 I CA 0.736 61.998 61.300 -0.063 0.000 1.396 60 I CB -0.580 37.396 38.000 -0.041 0.000 1.054 60 I HN 0.209 nan 8.210 nan 0.000 0.495 61 D N -0.583 119.802 120.400 -0.025 0.000 2.388 61 D HA 0.033 4.674 4.640 0.000 0.000 0.221 61 D C 0.121 176.417 176.300 -0.008 0.000 1.133 61 D CA 0.031 54.028 54.000 -0.005 0.000 0.831 61 D CB 0.266 41.070 40.800 0.007 0.000 0.962 61 D HN 0.367 nan 8.370 nan 0.000 0.502 62 D N -0.836 119.552 120.400 -0.019 0.000 2.123 62 D HA 0.092 4.732 4.640 0.000 0.000 0.323 62 D C -0.543 175.556 176.300 -0.336 0.000 1.075 62 D CA 0.323 54.257 54.000 -0.109 0.000 0.892 62 D CB 0.597 41.414 40.800 0.027 0.000 1.716 62 D HN 0.170 nan 8.370 nan 0.000 0.531 63 Y N 0.109 120.395 120.300 -0.023 0.000 2.524 63 Y HA 0.531 5.082 4.550 0.001 0.000 0.347 63 Y C 0.514 176.412 175.900 -0.003 0.000 1.005 63 Y CA -1.267 56.838 58.100 0.007 0.000 1.025 63 Y CB 1.516 39.951 38.460 -0.042 0.000 1.275 63 Y HN -0.319 nan 8.280 nan 0.000 0.460 64 K N 2.007 122.527 120.400 0.201 0.000 2.142 64 K HA 0.669 4.989 4.320 0.000 0.000 0.250 64 K C -0.343 176.313 176.600 0.093 0.000 1.148 64 K CA 0.119 56.486 56.287 0.133 0.000 1.040 64 K CB -0.730 31.866 32.500 0.161 0.000 1.569 64 K HN 0.830 nan 8.250 nan 0.000 0.361 65 V N 1.913 121.845 119.914 0.030 0.000 2.470 65 V HA 0.565 4.685 4.120 0.000 0.000 0.276 65 V C 1.655 177.737 176.094 -0.020 0.000 1.040 65 V CA 0.671 62.948 62.300 -0.038 0.000 1.008 65 V CB -0.078 31.679 31.823 -0.110 0.000 0.990 65 V HN 0.912 nan 8.190 nan 0.000 0.477 66 T N 3.439 117.986 114.554 -0.011 0.000 3.025 66 T HA 0.328 4.679 4.350 0.000 0.000 0.270 66 T C 1.666 176.369 174.700 0.005 0.000 1.126 66 T CA 1.865 63.973 62.100 0.012 0.000 1.105 66 T CB -0.583 68.298 68.868 0.022 0.000 0.884 66 T HN 2.683 nan 8.240 nan 0.000 0.522 67 S N -2.091 113.596 115.700 -0.022 0.000 3.473 67 S HA 0.043 4.513 4.470 0.000 0.000 0.339 67 S C 1.154 175.772 174.600 0.030 0.000 1.148 67 S CA 2.353 60.546 58.200 -0.012 0.000 0.969 67 S CB -2.349 60.866 63.200 0.026 0.000 0.936 67 S HN 1.713 nan 8.310 nan 0.000 0.530 68 Q N -1.699 118.109 119.800 0.013 0.000 1.898 68 Q HA 0.758 5.098 4.340 0.000 0.000 0.153 68 Q C 2.721 178.727 176.000 0.009 0.000 0.491 68 Q CA 1.475 57.294 55.803 0.027 0.000 0.755 68 Q CB -1.017 27.737 28.738 0.026 0.000 0.957 68 Q HN 1.809 nan 8.270 nan 0.000 0.334 69 V N 1.463 121.376 119.914 -0.002 0.000 2.357 69 V HA -0.109 4.011 4.120 0.000 0.000 0.257 69 V C 3.058 179.123 176.094 -0.048 0.000 1.082 69 V CA 4.646 66.936 62.300 -0.017 0.000 1.078 69 V CB -1.995 29.817 31.823 -0.019 0.000 0.663 69 V HN 1.411 nan 8.190 nan 0.000 0.455 70 L N -0.111 121.056 121.223 -0.094 0.000 2.137 70 L HA -0.043 4.297 4.340 0.000 0.000 0.213 70 L C 2.795 179.588 176.870 -0.129 0.000 1.085 70 L CA 3.505 58.230 54.840 -0.192 0.000 0.760 70 L CB -2.073 39.772 42.059 -0.356 0.000 0.893 70 L HN 0.720 nan 8.230 nan 0.000 0.434 71 G N -0.596 108.195 108.800 -0.015 0.000 2.402 71 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 71 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 71 G C 1.557 176.479 174.900 0.037 0.000 1.162 71 G CA 0.917 46.054 45.100 0.062 0.000 0.777 71 G HN 0.639 nan 8.290 nan 0.000 0.539 72 L N 0.963 122.193 121.223 0.012 0.000 2.465 72 L HA 0.191 4.531 4.340 0.000 0.000 0.224 72 L C 2.447 179.319 176.870 0.003 0.000 1.145 72 L CA 0.652 55.498 54.840 0.011 0.000 0.834 72 L CB -0.044 42.019 42.059 0.006 0.000 0.944 72 L HN 0.213 nan 8.230 nan 0.000 0.451 73 G N -0.382 108.410 108.800 -0.014 0.000 3.379 73 G HA2 0.073 4.033 3.960 0.000 0.000 0.253 73 G HA3 0.073 4.033 3.960 0.000 0.000 0.253 73 G C 1.122 176.019 174.900 -0.004 0.000 1.262 73 G CA -0.149 44.938 45.100 -0.022 0.000 0.959 73 G HN 0.261 nan 8.290 nan 0.000 0.524 74 I N -1.195 119.388 120.570 0.021 0.000 3.228 74 I HA 0.167 4.337 4.170 0.000 0.000 0.279 74 I C 1.461 177.593 176.117 0.025 0.000 1.221 74 I CA 0.600 61.923 61.300 0.040 0.000 1.458 74 I CB -0.124 37.916 38.000 0.066 0.000 1.105 74 I HN 0.139 nan 8.210 nan 0.000 0.445 75 N N 0.829 119.540 118.700 0.018 0.000 2.336 75 N HA 0.206 4.947 4.740 0.000 0.000 0.189 75 N C 0.627 176.143 175.510 0.010 0.000 1.113 75 N CA 0.573 53.631 53.050 0.014 0.000 0.858 75 N CB 0.250 38.746 38.487 0.015 0.000 0.970 75 N HN 0.466 nan 8.380 nan 0.000 0.471 76 G N 0.776 109.580 108.800 0.007 0.000 2.255 76 G HA2 -0.222 3.738 3.960 0.000 0.000 0.239 76 G HA3 -0.222 3.738 3.960 0.000 0.000 0.239 76 G C -0.123 174.784 174.900 0.012 0.000 1.083 76 G CA 0.200 45.303 45.100 0.006 0.000 0.826 76 G HN 0.475 nan 8.290 nan 0.000 0.493 77 K N -0.589 119.817 120.400 0.009 0.000 2.211 77 K HA 1.013 5.333 4.320 0.000 0.000 0.275 77 K C 0.673 177.278 176.600 0.007 0.000 1.024 77 K CA 0.088 56.383 56.287 0.014 0.000 0.887 77 K CB 1.233 33.742 32.500 0.014 0.000 1.084 77 K HN 1.973 nan 8.250 nan 0.000 0.463 78 V N 3.541 123.466 119.914 0.018 0.000 2.452 78 V HA 0.347 4.468 4.120 0.000 0.000 0.286 78 V C 0.472 176.562 176.094 -0.007 0.000 0.995 78 V CA 0.586 62.892 62.300 0.010 0.000 1.116 78 V CB -0.825 31.017 31.823 0.032 0.000 0.954 78 V HN 0.825 nan 8.190 nan 0.000 0.473 79 L N 3.650 124.854 121.223 -0.031 0.000 2.397 79 L HA 0.675 5.016 4.340 0.000 0.000 0.266 79 L C 0.307 177.134 176.870 -0.072 0.000 1.040 79 L CA -0.557 54.255 54.840 -0.046 0.000 0.800 79 L CB 1.633 43.656 42.059 -0.060 0.000 1.324 79 L HN 0.857 nan 8.230 nan 0.000 0.469 80 Q N 1.489 121.228 119.800 -0.101 0.000 2.337 80 Q HA 0.652 4.992 4.340 0.000 0.000 0.266 80 Q C -1.352 174.500 176.000 -0.247 0.000 1.023 80 Q CA -0.598 55.095 55.803 -0.184 0.000 0.829 80 Q CB 1.904 30.500 28.738 -0.237 0.000 1.306 80 Q HN 0.552 nan 8.270 nan 0.000 0.449 81 I N -1.135 119.270 120.570 -0.275 0.000 3.206 81 I HA 0.696 4.866 4.170 0.000 0.000 0.313 81 I C -1.270 174.654 176.117 -0.321 0.000 1.103 81 I CA -1.264 59.919 61.300 -0.195 0.000 0.985 81 I CB 1.809 39.773 38.000 -0.060 0.000 1.240 81 I HN 0.452 nan 8.210 nan 0.000 0.464 82 F N 1.196 121.309 119.950 0.272 0.000 2.561 82 F HA 0.397 4.925 4.527 0.000 0.000 0.313 82 F C 0.131 176.128 175.800 0.328 0.000 1.126 82 F CA -0.716 57.456 58.000 0.287 0.000 0.918 82 F CB 1.417 40.501 39.000 0.140 0.000 1.199 82 F HN 0.502 nan 8.300 nan 0.000 0.444 83 N N 2.787 121.839 118.700 0.587 0.000 2.454 83 N HA 0.012 4.752 4.740 0.000 0.000 0.254 83 N C 0.838 176.389 175.510 0.068 0.000 1.228 83 N CA 0.470 53.593 53.050 0.121 0.000 0.900 83 N CB 0.969 39.566 38.487 0.184 0.000 1.089 83 N HN 0.719 nan 8.380 nan 0.000 0.449 84 K N 1.970 122.321 120.400 -0.082 0.000 2.021 84 K HA -0.052 4.269 4.320 0.000 0.000 0.205 84 K C 0.850 177.439 176.600 -0.018 0.000 1.047 84 K CA 0.971 57.243 56.287 -0.024 0.000 0.943 84 K CB 0.022 32.495 32.500 -0.046 0.000 0.725 84 K HN 0.626 nan 8.250 nan 0.000 0.439 85 R N 0.681 121.159 120.500 -0.038 0.000 3.081 85 R HA 0.071 4.411 4.340 0.000 0.000 0.280 85 R C 0.415 176.717 176.300 0.003 0.000 1.372 85 R CA 0.748 56.839 56.100 -0.016 0.000 1.242 85 R CB 0.033 30.320 30.300 -0.021 0.000 1.316 85 R HN 0.135 nan 8.270 nan 0.000 0.585 86 T N -4.510 110.057 114.554 0.022 0.000 3.286 86 T HA -0.054 4.296 4.350 0.000 0.000 0.271 86 T C 0.165 174.892 174.700 0.045 0.000 0.847 86 T CA -0.180 61.944 62.100 0.040 0.000 0.826 86 T CB -0.258 68.653 68.868 0.072 0.000 1.250 86 T HN 0.374 nan 8.240 nan 0.000 0.686 87 Q N 0.672 120.508 119.800 0.060 0.000 2.435 87 Q HA -0.188 4.152 4.340 0.000 0.000 0.286 87 Q C 0.276 176.333 176.000 0.096 0.000 1.229 87 Q CA 1.233 57.071 55.803 0.057 0.000 0.884 87 Q CB -2.785 25.924 28.738 -0.047 0.000 1.245 87 Q HN 1.040 nan 8.270 nan 0.000 0.488 88 E N 1.829 122.131 120.200 0.170 0.000 2.351 88 E HA 0.265 4.615 4.350 0.000 0.000 0.255 88 E C 0.873 177.561 176.600 0.146 0.000 1.188 88 E CA 0.114 56.552 56.400 0.063 0.000 0.940 88 E CB 0.448 30.090 29.700 -0.096 0.000 1.094 88 E HN 0.376 nan 8.360 nan 0.000 0.474 89 K N -0.861 119.470 120.400 -0.114 0.000 2.534 89 K HA 0.120 4.440 4.320 0.000 0.000 0.240 89 K C -0.263 176.191 176.600 -0.243 0.000 0.708 89 K CA 0.683 56.904 56.287 -0.110 0.000 0.876 89 K CB -0.349 32.012 32.500 -0.232 0.000 0.497 89 K HN 0.851 nan 8.250 nan 0.000 0.997 90 F N -1.634 118.330 119.950 0.023 0.000 2.181 90 F HA -0.057 4.470 4.527 -0.000 0.000 0.357 90 F C -0.514 175.215 175.800 -0.118 0.000 1.299 90 F CA -0.115 57.873 58.000 -0.021 0.000 1.064 90 F CB -0.887 38.142 39.000 0.048 0.000 3.953 90 F HN 0.766 nan 8.300 nan 0.000 0.306 91 A N 2.827 125.740 122.820 0.156 0.000 2.320 91 A HA 0.933 5.253 4.320 0.000 0.000 0.334 91 A C -1.487 176.081 177.584 -0.026 0.000 1.147 91 A CA -0.673 51.383 52.037 0.031 0.000 0.820 91 A CB 1.741 20.771 19.000 0.049 0.000 1.218 91 A HN 1.002 nan 8.150 nan 0.000 0.482 92 L N 1.129 122.314 121.223 -0.063 0.000 2.406 92 L HA 0.681 5.021 4.340 0.000 0.000 0.272 92 L C -0.663 176.172 176.870 -0.060 0.000 0.980 92 L CA -0.414 54.368 54.840 -0.095 0.000 0.831 92 L CB 1.798 43.770 42.059 -0.144 0.000 1.253 92 L HN 0.637 nan 8.230 nan 0.000 0.406 93 K N 5.610 125.983 120.400 -0.045 0.000 2.274 93 K HA 0.705 5.025 4.320 0.000 0.000 0.262 93 K C -1.284 175.296 176.600 -0.033 0.000 0.961 93 K CA -0.243 56.032 56.287 -0.021 0.000 0.833 93 K CB 1.045 33.554 32.500 0.015 0.000 1.102 93 K HN 0.665 nan 8.250 nan 0.000 0.436 94 M N 4.594 124.175 119.600 -0.032 0.000 2.363 94 M HA 0.460 4.940 4.480 0.000 0.000 0.343 94 M C -0.983 175.310 176.300 -0.011 0.000 1.165 94 M CA -1.133 54.148 55.300 -0.032 0.000 1.046 94 M CB 1.192 33.764 32.600 -0.046 0.000 1.648 94 M HN 0.308 nan 8.290 nan 0.000 0.452 95 L N 1.905 123.124 121.223 -0.006 0.000 2.393 95 L HA 0.390 4.731 4.340 0.000 0.000 0.260 95 L C -0.623 176.250 176.870 0.005 0.000 1.002 95 L CA -0.570 54.268 54.840 -0.003 0.000 0.818 95 L CB 2.460 44.516 42.059 -0.006 0.000 1.369 95 L HN 0.708 nan 8.230 nan 0.000 0.412 96 Q N 0.664 120.466 119.800 0.004 0.000 2.296 96 Q HA 0.197 4.537 4.340 0.000 0.000 0.263 96 Q C -0.277 175.726 176.000 0.004 0.000 1.026 96 Q CA -0.248 55.561 55.803 0.009 0.000 0.912 96 Q CB 0.808 29.549 28.738 0.006 0.000 1.198 96 Q HN 0.479 nan 8.270 nan 0.000 0.407 97 D N 2.941 123.346 120.400 0.008 0.000 2.488 97 D HA 0.159 4.799 4.640 0.000 0.000 0.238 97 D C -0.516 175.785 176.300 0.001 0.000 1.138 97 D CA 0.542 54.544 54.000 0.004 0.000 0.873 97 D CB 0.739 41.543 40.800 0.007 0.000 1.183 97 D HN 0.901 nan 8.370 nan 0.000 0.458 98 C N 1.341 120.640 119.300 -0.002 0.000 2.764 98 C HA 0.208 4.668 4.460 0.000 0.000 0.331 98 C C -3.065 171.925 174.990 0.000 0.000 1.166 98 C CA -1.424 57.594 59.018 -0.001 0.000 1.099 98 C CB 0.447 28.187 27.740 -0.001 0.000 1.330 98 C HN 0.425 nan 8.230 nan 0.000 0.519 99 P HA 0.355 nan 4.420 nan 0.000 0.269 99 P C 0.025 177.331 177.300 0.011 0.000 1.263 99 P CA 1.077 64.181 63.100 0.007 0.000 0.813 99 P CB 1.011 32.715 31.700 0.008 0.000 0.868 100 K N 2.841 123.249 120.400 0.014 0.000 3.349 100 K HA -0.017 4.303 4.320 0.000 0.000 0.210 100 K C 0.656 177.257 176.600 0.002 0.000 0.966 100 K CA 1.048 57.343 56.287 0.013 0.000 0.974 100 K CB -1.675 30.831 32.500 0.011 0.000 1.705 100 K HN 0.207 nan 8.250 nan 0.000 0.723 101 A N 0.738 123.558 122.820 0.001 0.000 1.984 101 A HA 0.304 4.625 4.320 0.000 0.000 0.203 101 A C 1.884 179.476 177.584 0.013 0.000 1.292 101 A CA 0.655 52.691 52.037 -0.002 0.000 0.782 101 A CB -0.181 18.813 19.000 -0.010 0.000 0.924 101 A HN 0.217 nan 8.150 nan 0.000 0.475 102 R N -0.234 120.271 120.500 0.009 0.000 2.189 102 R HA 0.040 4.380 4.340 0.000 0.000 0.218 102 R C 2.138 178.453 176.300 0.026 0.000 1.074 102 R CA 0.818 56.922 56.100 0.006 0.000 0.991 102 R CB -0.108 30.188 30.300 -0.007 0.000 0.883 102 R HN 0.438 nan 8.270 nan 0.000 0.457 103 R N 0.055 120.579 120.500 0.040 0.000 2.075 103 R HA -0.117 4.224 4.340 0.000 0.000 0.226 103 R C 2.152 178.510 176.300 0.096 0.000 1.114 103 R CA 1.644 57.781 56.100 0.062 0.000 0.972 103 R CB 0.013 30.348 30.300 0.058 0.000 0.869 103 R HN 0.319 nan 8.270 nan 0.000 0.437 104 E N 0.830 121.086 120.200 0.094 0.000 2.072 104 E HA -0.111 4.239 4.350 0.000 0.000 0.190 104 E C 2.050 178.753 176.600 0.171 0.000 0.982 104 E CA 1.453 57.944 56.400 0.151 0.000 0.803 104 E CB -0.759 29.015 29.700 0.123 0.000 0.755 104 E HN 0.226 nan 8.360 nan 0.000 0.453 105 V N 2.050 122.030 119.914 0.111 0.000 2.626 105 V HA -0.214 3.906 4.120 0.000 0.000 0.252 105 V C 2.376 178.542 176.094 0.120 0.000 1.067 105 V CA 2.418 64.768 62.300 0.084 0.000 1.081 105 V CB -0.781 31.054 31.823 0.020 0.000 0.686 105 V HN 0.399 nan 8.190 nan 0.000 0.468 106 E N 0.351 120.626 120.200 0.124 0.000 2.077 106 E HA -0.194 4.157 4.350 0.000 0.000 0.193 106 E C 2.102 178.869 176.600 0.279 0.000 0.989 106 E CA 1.548 58.067 56.400 0.199 0.000 0.800 106 E CB -0.128 29.648 29.700 0.127 0.000 0.746 106 E HN 0.725 nan 8.360 nan 0.000 0.452 107 L N 0.068 121.417 121.223 0.210 0.000 1.994 107 L HA -0.191 4.150 4.340 0.000 0.000 0.208 107 L C 2.953 179.897 176.870 0.124 0.000 1.071 107 L CA 1.955 56.920 54.840 0.207 0.000 0.745 107 L CB -0.711 41.514 42.059 0.276 0.000 0.892 107 L HN 0.336 nan 8.230 nan 0.000 0.431 108 H N -1.586 117.380 119.070 -0.174 0.000 2.389 108 H HA -0.260 4.297 4.556 0.001 0.000 0.299 108 H C 2.168 177.300 175.328 -0.327 0.000 1.081 108 H CA 1.437 57.029 56.048 -0.760 0.000 1.345 108 H CB -0.021 29.189 29.762 -0.920 0.000 1.393 108 H HN 0.436 nan 8.280 nan 0.000 0.520 109 W N 3.255 124.478 121.300 -0.128 0.000 2.333 109 W HA -0.223 4.437 4.660 0.000 0.000 0.316 109 W C 2.286 178.788 176.519 -0.029 0.000 1.215 109 W CA 1.988 59.261 57.345 -0.119 0.000 1.278 109 W CB -0.189 29.211 29.460 -0.101 0.000 1.154 109 W HN 0.168 nan 8.180 nan 0.000 0.486 110 R N 0.729 121.086 120.500 -0.237 0.000 2.343 110 R HA 0.222 4.562 4.340 0.000 0.000 0.202 110 R C 0.573 176.749 176.300 -0.207 0.000 1.023 110 R CA 0.975 56.792 56.100 -0.471 0.000 1.084 110 R CB -0.628 29.579 30.300 -0.154 0.000 0.956 110 R HN 0.184 nan 8.270 nan 0.000 0.478 111 A N 0.032 122.788 122.820 -0.106 0.000 2.592 111 A HA 0.276 4.596 4.320 0.000 0.000 0.290 111 A C 0.974 178.560 177.584 0.004 0.000 0.998 111 A CA -0.529 51.569 52.037 0.100 0.000 0.983 111 A CB 0.630 19.788 19.000 0.262 0.000 1.240 111 A HN 0.234 nan 8.150 nan 0.000 0.535 112 S N 0.192 115.823 115.700 -0.115 0.000 2.383 112 S HA -0.198 4.272 4.470 0.000 0.000 0.227 112 S C 1.928 176.455 174.600 -0.122 0.000 1.026 112 S CA 1.649 59.792 58.200 -0.094 0.000 0.981 112 S CB -0.184 62.930 63.200 -0.142 0.000 0.818 112 S HN 0.726 nan 8.310 nan 0.000 0.472 113 Q N 0.318 120.017 119.800 -0.169 0.000 1.910 113 Q HA -0.243 4.098 4.340 0.000 0.000 0.241 113 Q C 1.223 177.033 176.000 -0.316 0.000 1.057 113 Q CA 1.526 57.203 55.803 -0.210 0.000 0.898 113 Q CB -0.678 27.962 28.738 -0.163 0.000 1.016 113 Q HN 0.491 nan 8.270 nan 0.000 0.424 114 C N 1.087 120.024 119.300 -0.607 0.000 2.494 114 C HA -0.098 4.362 4.460 0.000 0.000 0.399 114 C C -1.121 173.727 174.990 -0.237 0.000 1.388 114 C CA -0.681 58.028 59.018 -0.515 0.000 1.657 114 C CB 0.124 27.567 27.740 -0.495 0.000 2.585 114 C HN 0.460 nan 8.230 nan 0.000 0.601 115 P HA -0.056 nan 4.420 nan 0.000 0.223 115 P C 0.795 177.934 177.300 -0.269 0.000 1.151 115 P CA 1.316 64.264 63.100 -0.253 0.000 0.787 115 P CB -0.105 31.405 31.700 -0.316 0.000 0.788 116 H N -1.054 117.979 119.070 -0.062 0.000 2.547 116 H HA 0.142 4.699 4.556 0.001 0.000 0.274 116 H C 0.386 175.704 175.328 -0.016 0.000 1.024 116 H CA 0.394 56.421 56.048 -0.035 0.000 1.155 116 H CB -0.025 29.718 29.762 -0.031 0.000 1.344 116 H HN 0.130 nan 8.280 nan 0.000 0.598 117 I N 1.354 121.970 120.570 0.078 0.000 2.498 117 I HA 0.093 4.263 4.170 0.000 0.000 0.290 117 I C 0.617 176.803 176.117 0.114 0.000 1.032 117 I CA -0.931 60.437 61.300 0.113 0.000 1.073 117 I CB 2.144 40.216 38.000 0.120 0.000 1.251 117 I HN -0.251 nan 8.210 nan 0.000 0.426 118 V N 5.757 125.772 119.914 0.168 0.000 3.388 118 V HA 0.017 4.137 4.120 0.000 0.000 0.301 118 V C 0.794 177.009 176.094 0.203 0.000 1.160 118 V CA -0.217 62.194 62.300 0.186 0.000 1.277 118 V CB -0.010 31.963 31.823 0.249 0.000 1.018 118 V HN 0.860 nan 8.190 nan 0.000 0.504 119 R N 3.658 124.239 120.500 0.135 0.000 2.387 119 R HA 0.544 4.884 4.340 0.000 0.000 0.314 119 R C -0.729 175.598 176.300 0.046 0.000 0.958 119 R CA -0.742 55.406 56.100 0.080 0.000 0.846 119 R CB 1.339 31.679 30.300 0.068 0.000 1.147 119 R HN 0.784 nan 8.270 nan 0.000 0.447 120 I N 6.791 127.330 120.570 -0.051 0.000 2.342 120 I HA 0.079 4.249 4.170 0.000 0.000 0.291 120 I C 0.370 176.485 176.117 -0.002 0.000 1.010 120 I CA -0.161 61.080 61.300 -0.098 0.000 1.308 120 I CB 1.754 39.600 38.000 -0.255 0.000 1.400 120 I HN 0.786 nan 8.210 nan 0.000 0.488 121 V N 5.385 125.287 119.914 -0.021 0.000 2.922 121 V HA 0.406 4.526 4.120 0.000 0.000 0.242 121 V C 0.301 176.351 176.094 -0.073 0.000 1.094 121 V CA 0.770 63.061 62.300 -0.016 0.000 1.106 121 V CB 0.192 32.000 31.823 -0.025 0.000 0.799 121 V HN 0.817 nan 8.190 nan 0.000 0.474 122 D N -0.412 119.899 120.400 -0.148 0.000 2.753 122 D HA 0.582 5.222 4.640 0.000 0.000 0.224 122 D C -1.540 174.630 176.300 -0.217 0.000 1.213 122 D CA -0.044 53.834 54.000 -0.203 0.000 0.833 122 D CB 2.913 43.607 40.800 -0.176 0.000 1.607 122 D HN 0.134 nan 8.370 nan 0.000 0.463 123 V N 2.194 121.927 119.914 -0.302 0.000 2.540 123 V HA 0.500 4.621 4.120 0.000 0.000 0.302 123 V C -1.163 174.747 176.094 -0.308 0.000 1.035 123 V CA -0.651 61.514 62.300 -0.225 0.000 0.873 123 V CB 1.438 33.135 31.823 -0.210 0.000 0.992 123 V HN 0.442 nan 8.190 nan 0.000 0.428 124 Y N 1.587 121.821 120.300 -0.111 0.000 2.442 124 Y HA 0.555 5.105 4.550 0.000 0.000 0.344 124 Y C 0.080 175.940 175.900 -0.067 0.000 0.976 124 Y CA -0.700 57.351 58.100 -0.082 0.000 1.040 124 Y CB 2.223 40.641 38.460 -0.072 0.000 1.228 124 Y HN 0.537 nan 8.280 nan 0.000 0.451 125 E N 3.932 124.193 120.200 0.103 0.000 2.183 125 E HA 0.339 4.689 4.350 0.000 0.000 0.250 125 E C -1.524 175.119 176.600 0.071 0.000 0.901 125 E CA -0.170 56.262 56.400 0.054 0.000 0.741 125 E CB 0.386 30.090 29.700 0.007 0.000 1.182 125 E HN 0.924 nan 8.360 nan 0.000 0.425 126 N N 2.612 121.353 118.700 0.069 0.000 2.469 126 N HA 0.392 5.132 4.740 0.000 0.000 0.286 126 N C -1.188 174.361 175.510 0.065 0.000 1.275 126 N CA -0.880 52.208 53.050 0.063 0.000 0.790 126 N CB 1.285 39.802 38.487 0.049 0.000 1.446 126 N HN 0.145 nan 8.380 nan 0.000 0.501 127 L N 2.397 123.661 121.223 0.068 0.000 2.314 127 L HA 0.304 4.645 4.340 0.000 0.000 0.275 127 L C -1.425 175.508 176.870 0.106 0.000 1.068 127 L CA -0.295 54.583 54.840 0.063 0.000 0.894 127 L CB -0.617 41.461 42.059 0.033 0.000 1.275 127 L HN 0.483 nan 8.230 nan 0.000 0.432 128 Y N 4.771 125.063 120.300 -0.013 0.000 2.334 128 Y HA 0.642 5.192 4.550 0.000 0.000 0.336 128 Y C 0.654 176.547 175.900 -0.012 0.000 0.960 128 Y CA -0.012 58.078 58.100 -0.016 0.000 1.164 128 Y CB 0.901 39.348 38.460 -0.022 0.000 1.155 128 Y HN 0.835 nan 8.280 nan 0.000 0.478 129 A N 4.306 126.736 122.820 -0.650 0.000 5.010 129 A HA -0.254 4.066 4.320 0.000 0.000 0.288 129 A C 1.488 178.939 177.584 -0.221 0.000 2.119 129 A CA 1.280 53.006 52.037 -0.518 0.000 0.715 129 A CB -2.032 16.642 19.000 -0.543 0.000 1.185 129 A HN 1.478 nan 8.150 nan 0.000 0.343 130 G N -1.132 107.578 108.800 -0.149 0.000 2.848 130 G HA2 0.385 4.345 3.960 0.000 0.000 0.213 130 G HA3 0.385 4.345 3.960 0.000 0.000 0.213 130 G C 0.773 175.646 174.900 -0.046 0.000 1.101 130 G CA 0.942 45.993 45.100 -0.080 0.000 0.778 130 G HN 0.764 nan 8.290 nan 0.000 0.536 131 R N 1.086 121.561 120.500 -0.042 0.000 2.983 131 R HA 0.389 4.730 4.340 0.000 0.000 0.241 131 R C -0.015 176.292 176.300 0.011 0.000 1.202 131 R CA -0.078 56.017 56.100 -0.008 0.000 1.080 131 R CB -0.526 29.776 30.300 0.004 0.000 1.019 131 R HN 0.311 nan 8.270 nan 0.000 0.527 132 K N -0.442 119.972 120.400 0.023 0.000 2.613 132 K HA 0.467 4.788 4.320 0.000 0.000 0.248 132 K C -1.177 175.446 176.600 0.038 0.000 0.959 132 K CA -0.503 55.802 56.287 0.030 0.000 0.855 132 K CB 1.249 33.759 32.500 0.017 0.000 1.143 132 K HN 0.264 nan 8.250 nan 0.000 0.437 133 C N 2.950 122.283 119.300 0.056 0.000 2.358 133 C HA 0.394 4.854 4.460 0.000 0.000 0.342 133 C C -0.245 174.764 174.990 0.032 0.000 1.234 133 C CA -0.782 58.266 59.018 0.051 0.000 1.969 133 C CB 0.470 28.258 27.740 0.079 0.000 2.346 133 C HN 0.805 nan 8.230 nan 0.000 0.525 134 L N 4.860 126.093 121.223 0.017 0.000 2.287 134 L HA 0.509 4.849 4.340 0.000 0.000 0.280 134 L C -0.657 176.213 176.870 -0.000 0.000 1.055 134 L CA 0.149 54.993 54.840 0.007 0.000 0.863 134 L CB -0.088 41.969 42.059 -0.003 0.000 1.245 134 L HN 0.566 nan 8.230 nan 0.000 0.432 135 L N 6.145 127.376 121.223 0.014 0.000 2.259 135 L HA 0.399 4.739 4.340 0.000 0.000 0.288 135 L C -0.610 176.254 176.870 -0.010 0.000 1.051 135 L CA -0.261 54.571 54.840 -0.013 0.000 0.824 135 L CB 0.725 42.760 42.059 -0.040 0.000 1.206 135 L HN 0.445 nan 8.230 nan 0.000 0.429 136 I N 4.422 124.963 120.570 -0.049 0.000 2.307 136 I HA 0.211 4.381 4.170 0.000 0.000 0.289 136 I C 0.037 176.085 176.117 -0.114 0.000 1.021 136 I CA -0.364 60.890 61.300 -0.077 0.000 1.224 136 I CB 1.244 39.200 38.000 -0.074 0.000 1.376 136 I HN 0.099 nan 8.210 nan 0.000 0.470 137 V N 7.469 127.280 119.914 -0.172 0.000 2.461 137 V HA 0.423 4.543 4.120 0.000 0.000 0.275 137 V C 0.321 176.320 176.094 -0.158 0.000 1.047 137 V CA -0.235 61.907 62.300 -0.265 0.000 0.955 137 V CB 0.734 32.213 31.823 -0.574 0.000 0.988 137 V HN 0.653 nan 8.190 nan 0.000 0.471 138 M N 3.278 122.855 119.600 -0.039 0.000 2.535 138 M HA 0.424 4.904 4.480 0.000 0.000 0.314 138 M C 0.061 176.510 176.300 0.249 0.000 1.153 138 M CA -0.489 54.852 55.300 0.069 0.000 0.924 138 M CB 2.089 34.723 32.600 0.058 0.000 1.710 138 M HN 0.776 nan 8.290 nan 0.000 0.451 139 E N 1.241 121.600 120.200 0.264 0.000 2.534 139 E HA -0.049 4.301 4.350 0.000 0.000 0.264 139 E C -1.210 175.479 176.600 0.148 0.000 0.981 139 E CA -0.013 56.532 56.400 0.243 0.000 0.948 139 E CB 0.794 30.588 29.700 0.155 0.000 0.934 139 E HN 0.753 nan 8.360 nan 0.000 0.459 140 C N 5.904 125.252 119.300 0.080 0.000 2.347 140 C HA 0.455 4.915 4.460 0.000 0.000 0.353 140 C C -0.281 174.737 174.990 0.046 0.000 1.273 140 C CA -0.591 58.458 59.018 0.050 0.000 1.861 140 C CB -1.052 26.691 27.740 0.004 0.000 2.420 140 C HN 0.683 nan 8.230 nan 0.000 0.542 141 L N 5.866 127.126 121.223 0.061 0.000 2.295 141 L HA 0.462 4.802 4.340 0.000 0.000 0.281 141 L C 0.800 177.713 176.870 0.072 0.000 1.018 141 L CA 0.445 55.327 54.840 0.070 0.000 0.841 141 L CB 1.184 43.290 42.059 0.079 0.000 1.218 141 L HN 0.904 nan 8.230 nan 0.000 0.424 142 D N 1.528 121.970 120.400 0.070 0.000 2.433 142 D HA 0.185 4.825 4.640 0.000 0.000 0.211 142 D C 1.663 178.010 176.300 0.078 0.000 1.114 142 D CA 0.641 54.681 54.000 0.066 0.000 0.837 142 D CB 0.711 41.542 40.800 0.051 0.000 0.984 142 D HN 0.704 nan 8.370 nan 0.000 0.505 143 G N 0.006 108.867 108.800 0.102 0.000 2.432 143 G HA2 0.399 4.359 3.960 0.000 0.000 0.219 143 G HA3 0.399 4.359 3.960 0.000 0.000 0.219 143 G C 1.170 176.159 174.900 0.148 0.000 1.135 143 G CA 1.117 46.290 45.100 0.121 0.000 0.767 143 G HN 1.494 nan 8.290 nan 0.000 0.550 144 G N -1.381 107.521 108.800 0.170 0.000 2.351 144 G HA2 0.184 4.144 3.960 0.000 0.000 0.353 144 G HA3 0.184 4.144 3.960 0.000 0.000 0.353 144 G C -1.299 173.709 174.900 0.180 0.000 1.358 144 G CA -0.309 44.892 45.100 0.168 0.000 0.995 144 G HN 0.298 nan 8.290 nan 0.000 0.611 145 E N 0.054 120.352 120.200 0.163 0.000 2.200 145 E HA 0.404 4.754 4.350 0.000 0.000 0.283 145 E C 1.660 178.363 176.600 0.171 0.000 1.015 145 E CA -0.608 55.884 56.400 0.153 0.000 0.819 145 E CB 1.406 31.208 29.700 0.170 0.000 1.081 145 E HN 0.718 nan 8.360 nan 0.000 0.397 146 L N 5.733 127.000 121.223 0.073 0.000 2.054 146 L HA -0.321 4.019 4.340 0.000 0.000 0.240 146 L C 1.453 178.293 176.870 -0.050 0.000 1.107 146 L CA 2.202 57.020 54.840 -0.036 0.000 0.833 146 L CB -0.886 41.025 42.059 -0.246 0.000 0.929 146 L HN 0.753 nan 8.230 nan 0.000 0.447 147 F N -0.187 119.812 119.950 0.082 0.000 2.333 147 F HA -0.115 4.412 4.527 0.000 0.000 0.300 147 F C 2.478 178.283 175.800 0.009 0.000 1.083 147 F CA 1.279 59.274 58.000 -0.009 0.000 1.395 147 F CB -0.749 38.291 39.000 0.067 0.000 1.056 147 F HN 0.150 nan 8.300 nan 0.000 0.529 148 S N -0.581 115.266 115.700 0.245 0.000 2.522 148 S HA -0.040 4.430 4.470 0.000 0.000 0.227 148 S C 2.357 177.016 174.600 0.099 0.000 0.986 148 S CA 0.827 59.132 58.200 0.176 0.000 0.929 148 S CB -0.340 62.975 63.200 0.192 0.000 0.769 148 S HN 0.516 nan 8.310 nan 0.000 0.529 149 R N 1.506 122.056 120.500 0.083 0.000 2.055 149 R HA 0.325 4.665 4.340 0.000 0.000 0.221 149 R C 1.961 178.246 176.300 -0.024 0.000 1.154 149 R CA 1.059 57.179 56.100 0.034 0.000 0.975 149 R CB -1.427 28.911 30.300 0.063 0.000 0.869 149 R HN 0.438 nan 8.270 nan 0.000 0.437 150 I N 0.989 121.511 120.570 -0.080 0.000 2.069 150 I HA -0.414 3.756 4.170 0.000 0.000 0.237 150 I C 3.042 179.092 176.117 -0.111 0.000 1.053 150 I CA 2.283 63.490 61.300 -0.154 0.000 1.311 150 I CB -0.560 37.201 38.000 -0.398 0.000 1.030 150 I HN 0.529 nan 8.210 nan 0.000 0.398 151 Q N 0.929 120.661 119.800 -0.113 0.000 2.124 151 Q HA -0.263 4.078 4.340 0.000 0.000 0.215 151 Q C -0.204 175.765 176.000 -0.051 0.000 1.015 151 Q CA 2.184 57.922 55.803 -0.108 0.000 0.890 151 Q CB -0.159 28.524 28.738 -0.093 0.000 0.966 151 Q HN 0.530 nan 8.270 nan 0.000 0.412 152 D N 0.782 121.169 120.400 -0.022 0.000 2.456 152 D HA 0.266 4.906 4.640 0.000 0.000 0.219 152 D C -0.891 175.402 176.300 -0.013 0.000 1.126 152 D CA 0.135 54.129 54.000 -0.009 0.000 0.890 152 D CB 0.671 41.475 40.800 0.007 0.000 1.025 152 D HN 0.106 nan 8.370 nan 0.000 0.511 153 R N 1.221 121.713 120.500 -0.013 0.000 2.574 153 R HA 0.439 4.779 4.340 0.000 0.000 0.288 153 R C 1.246 177.543 176.300 -0.006 0.000 1.004 153 R CA -0.886 55.208 56.100 -0.010 0.000 0.895 153 R CB 2.062 32.360 30.300 -0.004 0.000 1.191 153 R HN 0.433 nan 8.270 nan 0.000 0.444 154 G N 1.014 109.811 108.800 -0.006 0.000 2.529 154 G HA2 -0.313 3.648 3.960 0.000 0.000 0.219 154 G HA3 -0.313 3.648 3.960 0.000 0.000 0.219 154 G C 0.635 175.533 174.900 -0.003 0.000 1.177 154 G CA 1.880 46.978 45.100 -0.004 0.000 0.773 154 G HN 0.675 nan 8.290 nan 0.000 0.573 155 D N -2.695 117.701 120.400 -0.007 0.000 2.788 155 D HA -0.036 4.604 4.640 0.000 0.000 0.447 155 D C 1.473 177.764 176.300 -0.014 0.000 1.215 155 D CA -0.011 53.984 54.000 -0.009 0.000 1.028 155 D CB -1.249 39.546 40.800 -0.009 0.000 1.694 155 D HN 0.213 nan 8.370 nan 0.000 0.352 156 Q N 1.051 120.843 119.800 -0.012 0.000 2.268 156 Q HA -0.122 4.218 4.340 0.000 0.000 0.213 156 Q C 0.271 176.261 176.000 -0.016 0.000 0.995 156 Q CA 1.861 57.654 55.803 -0.016 0.000 0.901 156 Q CB -0.211 28.520 28.738 -0.012 0.000 0.921 156 Q HN 0.457 nan 8.270 nan 0.000 0.421 157 A N -0.887 121.932 122.820 -0.002 0.000 2.434 157 A HA -0.223 4.097 4.320 0.000 0.000 0.686 157 A C -0.492 177.114 177.584 0.037 0.000 0.139 157 A CA 0.240 52.275 52.037 -0.004 0.000 0.029 157 A CB -1.502 17.466 19.000 -0.053 0.000 3.971 157 A HN 0.424 nan 8.150 nan 0.000 0.548 158 F N 3.618 123.515 119.950 -0.089 0.000 2.427 158 F HA 0.611 5.138 4.527 0.000 0.000 0.352 158 F C 1.007 176.757 175.800 -0.082 0.000 1.100 158 F CA 0.803 58.757 58.000 -0.076 0.000 1.191 158 F CB 1.219 40.182 39.000 -0.062 0.000 1.128 158 F HN 1.236 nan 8.300 nan 0.000 0.533 159 T N 2.244 116.416 114.554 -0.636 0.000 2.863 159 T HA 0.233 4.583 4.350 0.000 0.000 0.285 159 T C 0.862 175.231 174.700 -0.552 0.000 1.009 159 T CA -0.566 61.269 62.100 -0.442 0.000 0.989 159 T CB 1.453 70.156 68.868 -0.277 0.000 1.004 159 T HN 0.848 nan 8.240 nan 0.000 0.455 160 E N 1.801 121.801 120.200 -0.334 0.000 2.236 160 E HA -0.316 4.034 4.350 0.000 0.000 0.205 160 E C 1.969 178.361 176.600 -0.347 0.000 1.028 160 E CA 1.482 57.739 56.400 -0.239 0.000 0.827 160 E CB -0.023 29.627 29.700 -0.083 0.000 0.735 160 E HN 0.731 nan 8.360 nan 0.000 0.470 161 R N 0.113 120.394 120.500 -0.366 0.000 2.148 161 R HA -0.124 4.216 4.340 0.000 0.000 0.227 161 R C 1.932 178.028 176.300 -0.340 0.000 1.103 161 R CA 1.597 57.473 56.100 -0.374 0.000 0.983 161 R CB 0.093 30.223 30.300 -0.284 0.000 0.874 161 R HN 0.294 nan 8.270 nan 0.000 0.451 162 E N -0.132 119.831 120.200 -0.394 0.000 2.076 162 E HA -0.098 4.252 4.350 0.000 0.000 0.190 162 E C 1.997 178.466 176.600 -0.220 0.000 0.979 162 E CA 0.850 57.057 56.400 -0.322 0.000 0.807 162 E CB -0.109 29.340 29.700 -0.418 0.000 0.761 162 E HN 0.378 nan 8.360 nan 0.000 0.454 163 A N 1.382 123.964 122.820 -0.396 0.000 1.948 163 A HA -0.227 4.093 4.320 0.000 0.000 0.220 163 A C 2.345 180.016 177.584 0.144 0.000 1.177 163 A CA 1.882 53.982 52.037 0.104 0.000 0.636 163 A CB -0.499 18.608 19.000 0.178 0.000 0.815 163 A HN 0.123 nan 8.150 nan 0.000 0.449 164 S N -0.581 115.011 115.700 -0.181 0.000 2.371 164 S HA -0.102 4.368 4.470 0.000 0.000 0.224 164 S C 1.847 176.376 174.600 -0.119 0.000 1.029 164 S CA 1.226 59.225 58.200 -0.335 0.000 0.978 164 S CB -0.258 62.394 63.200 -0.913 0.000 0.833 164 S HN 0.720 nan 8.310 nan 0.000 0.466 165 E N 1.128 121.259 120.200 -0.115 0.000 2.031 165 E HA -0.115 4.236 4.350 0.000 0.000 0.193 165 E C 2.010 178.632 176.600 0.035 0.000 0.994 165 E CA 1.089 57.462 56.400 -0.044 0.000 0.800 165 E CB -0.363 29.312 29.700 -0.042 0.000 0.752 165 E HN 0.430 nan 8.360 nan 0.000 0.447 166 I N 0.944 121.561 120.570 0.078 0.000 2.118 166 I HA -0.323 3.848 4.170 0.000 0.000 0.241 166 I C 2.534 178.722 176.117 0.120 0.000 1.070 166 I CA 1.045 62.411 61.300 0.110 0.000 1.327 166 I CB -0.252 37.844 38.000 0.160 0.000 1.034 166 I HN 0.197 nan 8.210 nan 0.000 0.405 167 M N 0.168 119.879 119.600 0.186 0.000 2.213 167 M HA -0.221 4.259 4.480 0.000 0.000 0.263 167 M C 2.232 178.671 176.300 0.233 0.000 1.062 167 M CA 1.610 57.074 55.300 0.273 0.000 1.105 167 M CB -1.157 31.708 32.600 0.441 0.000 1.385 167 M HN 0.206 nan 8.290 nan 0.000 0.417 168 K N -0.199 120.271 120.400 0.116 0.000 2.057 168 K HA -0.096 4.224 4.320 0.000 0.000 0.206 168 K C 2.179 178.779 176.600 -0.000 0.000 1.050 168 K CA 1.543 57.868 56.287 0.063 0.000 0.935 168 K CB 0.107 32.613 32.500 0.010 0.000 0.715 168 K HN 0.107 nan 8.250 nan 0.000 0.439 169 S N 0.987 116.682 115.700 -0.007 0.000 2.369 169 S HA -0.180 4.290 4.470 0.000 0.000 0.225 169 S C 1.845 176.323 174.600 -0.202 0.000 1.043 169 S CA 1.845 59.988 58.200 -0.096 0.000 1.074 169 S CB -0.310 62.918 63.200 0.047 0.000 0.962 169 S HN 0.305 nan 8.310 nan 0.000 0.433 170 I N 0.904 121.441 120.570 -0.054 0.000 2.252 170 I HA -0.102 4.069 4.170 0.000 0.000 0.245 170 I C 2.614 178.684 176.117 -0.079 0.000 1.102 170 I CA 1.134 62.393 61.300 -0.067 0.000 1.385 170 I CB -0.829 37.156 38.000 -0.024 0.000 1.064 170 I HN 0.373 nan 8.210 nan 0.000 0.414 171 G N 0.152 108.978 108.800 0.045 0.000 2.498 171 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 171 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 171 G C 1.488 176.388 174.900 0.001 0.000 1.119 171 G CA 0.527 45.693 45.100 0.109 0.000 0.766 171 G HN 0.333 nan 8.290 nan 0.000 0.552 172 E N 0.411 120.520 120.200 -0.151 0.000 2.046 172 E HA 0.128 4.478 4.350 0.000 0.000 0.190 172 E C 2.826 179.348 176.600 -0.129 0.000 0.982 172 E CA 1.025 57.282 56.400 -0.238 0.000 0.800 172 E CB -0.257 28.972 29.700 -0.786 0.000 0.756 172 E HN 0.283 nan 8.360 nan 0.000 0.449 173 A N 0.843 123.555 122.820 -0.180 0.000 1.883 173 A HA -0.199 4.122 4.320 0.000 0.000 0.217 173 A C 2.027 179.617 177.584 0.010 0.000 1.186 173 A CA 1.517 53.541 52.037 -0.022 0.000 0.624 173 A CB -0.630 18.330 19.000 -0.067 0.000 0.822 173 A HN 0.251 nan 8.150 nan 0.000 0.444 174 I N -0.076 120.419 120.570 -0.124 0.000 2.315 174 I HA -0.197 3.973 4.170 0.000 0.000 0.248 174 I C 2.522 178.492 176.117 -0.245 0.000 1.117 174 I CA 1.612 62.739 61.300 -0.289 0.000 1.404 174 I CB -1.483 36.258 38.000 -0.431 0.000 1.071 174 I HN 0.569 nan 8.210 nan 0.000 0.419 175 Q N -0.426 119.329 119.800 -0.075 0.000 2.230 175 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 175 Q C 2.303 178.365 176.000 0.103 0.000 0.963 175 Q CA 1.232 57.053 55.803 0.029 0.000 0.866 175 Q CB -0.070 28.713 28.738 0.074 0.000 0.931 175 Q HN 0.463 nan 8.270 nan 0.000 0.452 176 Y N 0.982 121.298 120.300 0.027 0.000 2.090 176 Y HA -0.232 4.318 4.550 0.000 0.000 0.274 176 Y C 1.962 177.922 175.900 0.100 0.000 1.110 176 Y CA 1.723 59.863 58.100 0.067 0.000 1.092 176 Y CB -0.620 37.887 38.460 0.077 0.000 0.992 176 Y HN 0.043 nan 8.280 nan 0.000 0.479 177 L N -0.246 121.076 121.223 0.165 0.000 2.054 177 L HA -0.410 3.930 4.340 0.000 0.000 0.220 177 L C 2.429 179.397 176.870 0.164 0.000 1.081 177 L CA 2.210 57.150 54.840 0.166 0.000 0.780 177 L CB -0.965 41.250 42.059 0.260 0.000 0.893 177 L HN 0.506 nan 8.230 nan 0.000 0.438 178 H N -1.372 117.690 119.070 -0.014 0.000 2.524 178 H HA -0.062 4.494 4.556 0.000 0.000 0.282 178 H C 2.293 177.594 175.328 -0.045 0.000 1.016 178 H CA 0.938 56.977 56.048 -0.016 0.000 1.270 178 H CB 0.300 30.064 29.762 0.004 0.000 1.394 178 H HN 0.441 nan 8.280 nan 0.000 0.568 179 S N 0.807 116.514 115.700 0.012 0.000 2.548 179 S HA 0.009 4.479 4.470 0.000 0.000 0.215 179 S C 1.353 175.892 174.600 -0.103 0.000 0.976 179 S CA -0.165 58.006 58.200 -0.048 0.000 0.908 179 S CB -0.402 62.759 63.200 -0.064 0.000 0.781 179 S HN 0.502 nan 8.310 nan 0.000 0.519 180 I N -2.045 118.441 120.570 -0.140 0.000 3.707 180 I HA 0.433 4.604 4.170 0.000 0.000 0.330 180 I C -0.550 175.537 176.117 -0.051 0.000 1.572 180 I CA -0.726 60.495 61.300 -0.131 0.000 1.104 180 I CB -0.480 37.385 38.000 -0.224 0.000 1.240 180 I HN -0.084 nan 8.210 nan 0.000 0.475 181 N N 2.266 120.945 118.700 -0.035 0.000 2.716 181 N HA -0.181 4.560 4.740 0.000 0.000 0.250 181 N C -0.342 175.174 175.510 0.011 0.000 1.033 181 N CA 0.948 53.984 53.050 -0.023 0.000 0.727 181 N CB -1.306 37.168 38.487 -0.021 0.000 0.950 181 N HN 0.598 nan 8.380 nan 0.000 0.541 182 I N 0.252 120.854 120.570 0.055 0.000 2.377 182 I HA 0.479 4.649 4.170 0.000 0.000 0.293 182 I C 0.535 176.735 176.117 0.138 0.000 0.987 182 I CA -0.777 60.597 61.300 0.123 0.000 1.185 182 I CB 1.786 39.917 38.000 0.219 0.000 1.341 182 I HN 0.120 nan 8.210 nan 0.000 0.455 183 A N 4.216 127.099 122.820 0.105 0.000 2.267 183 A HA 0.309 4.629 4.320 0.000 0.000 0.315 183 A C 0.349 178.016 177.584 0.137 0.000 1.297 183 A CA -0.413 51.692 52.037 0.113 0.000 0.865 183 A CB 0.197 19.209 19.000 0.019 0.000 1.165 183 A HN 0.901 nan 8.150 nan 0.000 0.513 184 H N 2.601 121.700 119.070 0.048 0.000 2.299 184 H HA -0.061 4.496 4.556 0.000 0.000 0.302 184 H C 1.039 176.340 175.328 -0.045 0.000 1.078 184 H CA 2.440 58.418 56.048 -0.117 0.000 1.323 184 H CB 0.004 29.626 29.762 -0.232 0.000 1.381 184 H HN 0.807 nan 8.280 nan 0.000 0.498 185 R N -0.757 119.763 120.500 0.033 0.000 3.953 185 R HA -0.208 4.132 4.340 0.000 0.000 0.340 185 R C -0.444 175.824 176.300 -0.053 0.000 1.195 185 R CA 1.033 57.129 56.100 -0.005 0.000 0.929 185 R CB -1.969 28.318 30.300 -0.022 0.000 1.402 185 R HN 0.470 nan 8.270 nan 0.000 0.540 186 D N -0.076 120.326 120.400 0.003 0.000 2.760 186 D HA 0.141 4.781 4.640 0.000 0.000 0.314 186 D C -0.659 175.765 176.300 0.206 0.000 1.464 186 D CA -0.135 53.892 54.000 0.045 0.000 0.797 186 D CB 0.816 41.655 40.800 0.065 0.000 1.149 186 D HN 0.001 nan 8.370 nan 0.000 0.455 187 V N 3.142 123.205 119.914 0.248 0.000 2.397 187 V HA 0.243 4.364 4.120 0.000 0.000 0.262 187 V C 0.439 176.596 176.094 0.106 0.000 1.047 187 V CA 0.388 62.770 62.300 0.137 0.000 1.003 187 V CB 0.068 31.910 31.823 0.032 0.000 1.037 187 V HN 0.221 nan 8.190 nan 0.000 0.480 188 K N 5.027 125.489 120.400 0.104 0.000 2.579 188 K HA 0.498 4.818 4.320 0.000 0.000 0.284 188 K C -2.922 173.751 176.600 0.122 0.000 0.990 188 K CA -1.611 54.736 56.287 0.099 0.000 0.880 188 K CB 1.907 34.454 32.500 0.077 0.000 1.488 188 K HN 0.054 nan 8.250 nan 0.000 0.425 189 P HA -0.148 nan 4.420 nan 0.000 0.216 189 P C 0.373 177.784 177.300 0.185 0.000 1.150 189 P CA 1.470 64.726 63.100 0.260 0.000 0.837 189 P CB 0.163 32.053 31.700 0.318 0.000 0.786 190 E N -0.800 119.465 120.200 0.108 0.000 2.265 190 E HA -0.125 4.225 4.350 0.000 0.000 0.196 190 E C 1.025 177.686 176.600 0.102 0.000 0.996 190 E CA 0.973 57.430 56.400 0.096 0.000 0.832 190 E CB -0.922 28.817 29.700 0.066 0.000 0.756 190 E HN 0.469 nan 8.360 nan 0.000 0.491 191 N N -0.245 118.518 118.700 0.105 0.000 2.268 191 N HA 0.153 4.893 4.740 0.000 0.000 0.204 191 N C -0.801 174.742 175.510 0.055 0.000 1.124 191 N CA -0.118 52.992 53.050 0.099 0.000 0.838 191 N CB 0.464 39.033 38.487 0.137 0.000 0.994 191 N HN 0.006 nan 8.380 nan 0.000 0.489 192 L N 1.785 123.036 121.223 0.047 0.000 2.337 192 L HA 0.465 4.806 4.340 0.000 0.000 0.269 192 L C -0.996 175.828 176.870 -0.075 0.000 1.018 192 L CA -0.362 54.462 54.840 -0.027 0.000 0.876 192 L CB 1.034 43.063 42.059 -0.050 0.000 1.236 192 L HN -0.086 nan 8.230 nan 0.000 0.436 193 L N 2.253 123.433 121.223 -0.072 0.000 2.334 193 L HA 0.514 4.854 4.340 0.000 0.000 0.276 193 L C -0.464 176.331 176.870 -0.126 0.000 1.014 193 L CA -0.600 54.203 54.840 -0.061 0.000 0.815 193 L CB 1.443 43.524 42.059 0.036 0.000 1.268 193 L HN 0.289 nan 8.230 nan 0.000 0.428 194 Y N 0.901 121.224 120.300 0.039 0.000 2.397 194 Y HA -0.006 4.544 4.550 0.000 0.000 0.335 194 Y C 1.645 177.564 175.900 0.031 0.000 1.213 194 Y CA 0.091 58.209 58.100 0.029 0.000 1.391 194 Y CB 0.989 39.460 38.460 0.017 0.000 1.293 194 Y HN 0.684 nan 8.280 nan 0.000 0.557 195 T N -0.420 114.261 114.554 0.213 0.000 2.668 195 T HA -0.133 4.217 4.350 0.000 0.000 0.258 195 T C 1.675 176.433 174.700 0.097 0.000 1.051 195 T CA 1.743 63.916 62.100 0.121 0.000 1.155 195 T CB -0.267 68.654 68.868 0.089 0.000 0.864 195 T HN 0.564 nan 8.240 nan 0.000 0.413 196 S N -0.120 115.632 115.700 0.086 0.000 2.510 196 S HA 0.388 4.858 4.470 0.000 0.000 0.230 196 S C 1.859 176.477 174.600 0.031 0.000 1.066 196 S CA 1.398 59.625 58.200 0.046 0.000 0.941 196 S CB 0.336 63.551 63.200 0.024 0.000 0.829 196 S HN 0.729 nan 8.310 nan 0.000 0.530 197 K N -0.659 119.746 120.400 0.008 0.000 2.790 197 K HA 0.042 4.362 4.320 0.000 0.000 0.443 197 K C 0.725 177.295 176.600 -0.051 0.000 0.352 197 K CA 1.098 57.376 56.287 -0.015 0.000 1.972 197 K CB -1.892 30.610 32.500 0.002 0.000 0.484 197 K HN 0.633 nan 8.250 nan 0.000 0.362 198 R N 1.783 122.261 120.500 -0.035 0.000 2.652 198 R HA 0.687 5.027 4.340 0.000 0.000 0.271 198 R C -1.946 174.317 176.300 -0.062 0.000 1.129 198 R CA -0.424 55.649 56.100 -0.045 0.000 1.200 198 R CB -1.165 29.118 30.300 -0.028 0.000 1.146 198 R HN 0.621 nan 8.270 nan 0.000 0.581 199 P HA 0.133 nan 4.420 nan 0.000 0.271 199 P C 0.644 177.916 177.300 -0.046 0.000 1.233 199 P CA 1.195 64.255 63.100 -0.067 0.000 0.795 199 P CB 0.191 31.860 31.700 -0.053 0.000 0.936 200 N N -2.743 115.933 118.700 -0.040 0.000 2.909 200 N HA -0.160 4.580 4.740 0.000 0.000 0.242 200 N C 0.504 176.019 175.510 0.008 0.000 0.975 200 N CA 0.885 53.927 53.050 -0.014 0.000 0.921 200 N CB -2.271 36.209 38.487 -0.012 0.000 1.112 200 N HN 0.858 nan 8.380 nan 0.000 0.581 201 A N -0.615 122.204 122.820 -0.002 0.000 2.520 201 A HA 0.623 4.943 4.320 0.000 0.000 0.235 201 A C 0.623 178.321 177.584 0.190 0.000 1.065 201 A CA 0.733 52.809 52.037 0.066 0.000 0.764 201 A CB 0.121 19.107 19.000 -0.024 0.000 1.002 201 A HN 1.046 nan 8.150 nan 0.000 0.502 202 I N 0.881 121.576 120.570 0.208 0.000 2.562 202 I HA 0.332 4.502 4.170 0.000 0.000 0.301 202 I C -0.597 175.615 176.117 0.159 0.000 1.003 202 I CA -0.763 60.641 61.300 0.174 0.000 1.127 202 I CB 1.834 39.864 38.000 0.050 0.000 1.304 202 I HN 0.606 nan 8.210 nan 0.000 0.446 203 L N 7.212 128.467 121.223 0.053 0.000 2.272 203 L HA 0.453 4.794 4.340 0.000 0.000 0.289 203 L C -0.753 176.105 176.870 -0.021 0.000 1.032 203 L CA 0.072 54.813 54.840 -0.164 0.000 0.810 203 L CB 0.293 42.168 42.059 -0.307 0.000 1.205 203 L HN 0.503 nan 8.230 nan 0.000 0.422 204 K N 5.237 125.609 120.400 -0.046 0.000 2.477 204 K HA 0.688 5.009 4.320 0.000 0.000 0.255 204 K C -1.385 175.217 176.600 0.003 0.000 0.952 204 K CA -1.023 55.275 56.287 0.018 0.000 0.826 204 K CB 1.855 34.384 32.500 0.049 0.000 1.331 204 K HN 0.544 nan 8.250 nan 0.000 0.437 205 L N -1.062 120.166 121.223 0.009 0.000 2.343 205 L HA 0.671 5.011 4.340 0.000 0.000 0.275 205 L C 0.010 176.933 176.870 0.089 0.000 1.056 205 L CA -0.544 54.281 54.840 -0.026 0.000 0.804 205 L CB 1.666 43.591 42.059 -0.224 0.000 1.203 205 L HN 0.785 nan 8.230 nan 0.000 0.440 206 T N -0.884 113.745 114.554 0.125 0.000 2.633 206 T HA 0.330 4.680 4.350 0.000 0.000 0.262 206 T C -0.946 173.942 174.700 0.314 0.000 0.920 206 T CA -0.058 62.196 62.100 0.257 0.000 1.062 206 T CB 1.032 70.027 68.868 0.212 0.000 1.390 206 T HN 0.961 nan 8.240 nan 0.000 0.549 207 D N 0.214 120.825 120.400 0.351 0.000 3.508 207 D HA -0.160 4.480 4.640 0.000 0.000 0.232 207 D C -0.584 175.838 176.300 0.203 0.000 1.131 207 D CA 0.390 54.556 54.000 0.277 0.000 1.040 207 D CB -1.245 39.661 40.800 0.176 0.000 0.879 207 D HN 0.400 nan 8.370 nan 0.000 0.407 208 F N 0.474 120.460 119.950 0.059 0.000 2.696 208 F HA 0.335 4.863 4.527 0.001 0.000 0.296 208 F C 2.231 177.981 175.800 -0.083 0.000 1.181 208 F CA 0.339 58.314 58.000 -0.041 0.000 1.411 208 F CB 0.409 39.457 39.000 0.080 0.000 1.014 208 F HN 0.370 nan 8.300 nan 0.000 0.512 209 G N -1.318 107.443 108.800 -0.064 0.000 3.061 209 G HA2 -0.064 3.896 3.960 0.000 0.000 0.208 209 G HA3 -0.064 3.896 3.960 0.000 0.000 0.208 209 G C 0.734 175.262 174.900 -0.619 0.000 1.175 209 G CA 0.411 45.339 45.100 -0.287 0.000 0.812 209 G HN 0.452 nan 8.290 nan 0.000 0.523 210 F N -0.709 119.197 119.950 -0.074 0.000 2.974 210 F HA 0.424 4.952 4.527 0.000 0.000 0.357 210 F C 1.333 177.076 175.800 -0.095 0.000 1.114 210 F CA -0.897 57.054 58.000 -0.081 0.000 1.099 210 F CB 0.420 39.349 39.000 -0.118 0.000 1.205 210 F HN 0.124 nan 8.300 nan 0.000 0.535 211 A N 2.014 124.840 122.820 0.010 0.000 2.520 211 A HA 0.427 4.747 4.320 0.000 0.000 0.245 211 A C 0.106 177.758 177.584 0.114 0.000 1.072 211 A CA 0.328 52.379 52.037 0.023 0.000 0.761 211 A CB 0.267 19.320 19.000 0.088 0.000 1.004 211 A HN 0.301 nan 8.150 nan 0.000 0.499 212 K N 1.889 122.355 120.400 0.110 0.000 2.443 212 K HA 0.423 4.743 4.320 0.000 0.000 0.251 212 K C -0.868 175.786 176.600 0.090 0.000 0.972 212 K CA -0.434 55.914 56.287 0.103 0.000 0.833 212 K CB 1.327 33.888 32.500 0.102 0.000 1.317 212 K HN 0.624 nan 8.250 nan 0.000 0.441 213 E N 2.313 122.556 120.200 0.071 0.000 2.003 213 E HA 0.129 4.479 4.350 0.000 0.000 0.279 213 E C -0.380 176.231 176.600 0.018 0.000 1.132 213 E CA 0.102 56.531 56.400 0.048 0.000 0.888 213 E CB 0.386 30.110 29.700 0.041 0.000 1.056 213 E HN 0.803 nan 8.360 nan 0.000 0.399 214 T N 3.059 117.612 114.554 -0.003 0.000 4.647 214 T HA 0.246 4.596 4.350 0.000 0.000 0.224 214 T C 0.475 175.155 174.700 -0.033 0.000 0.928 214 T CA 0.370 62.450 62.100 -0.033 0.000 0.969 214 T CB -0.663 68.148 68.868 -0.096 0.000 1.425 214 T HN 0.485 nan 8.240 nan 0.000 1.045 215 T N -0.346 114.193 114.554 -0.025 0.000 3.335 215 T HA 0.774 5.124 4.350 0.000 0.000 0.321 215 T C -0.108 174.572 174.700 -0.033 0.000 0.960 215 T CA 0.184 62.269 62.100 -0.025 0.000 1.034 215 T CB 0.272 69.131 68.868 -0.015 0.000 1.040 215 T HN 0.910 nan 8.240 nan 0.000 0.454 237 P HA -0.249 nan 4.420 nan 0.000 0.222 237 P C 1.542 178.865 177.300 0.039 0.000 1.154 237 P CA 1.835 64.970 63.100 0.059 0.000 0.874 237 P CB 0.423 32.115 31.700 -0.013 0.000 0.787 238 E N -0.246 119.963 120.200 0.015 0.000 2.005 238 E HA -0.272 4.078 4.350 0.000 0.000 0.198 238 E C 1.788 178.385 176.600 -0.005 0.000 1.010 238 E CA 1.744 58.139 56.400 -0.008 0.000 0.825 238 E CB -0.196 29.500 29.700 -0.008 0.000 0.769 238 E HN -0.029 nan 8.360 nan 0.000 0.456 239 K N -0.099 120.318 120.400 0.027 0.000 1.973 239 K HA -0.145 4.175 4.320 0.000 0.000 0.212 239 K C 2.003 178.629 176.600 0.044 0.000 1.047 239 K CA 1.769 58.076 56.287 0.033 0.000 0.937 239 K CB -1.171 31.361 32.500 0.054 0.000 0.721 239 K HN 0.277 nan 8.250 nan 0.000 0.440 240 Y N 2.233 122.528 120.300 -0.008 0.000 1.993 240 Y HA -0.381 4.169 4.550 0.000 0.000 0.267 240 Y C 1.986 177.878 175.900 -0.012 0.000 1.155 240 Y CA 2.158 60.254 58.100 -0.008 0.000 1.105 240 Y CB -0.429 38.030 38.460 -0.002 0.000 0.960 240 Y HN 0.175 nan 8.280 nan 0.000 0.486 241 D N 0.172 120.668 120.400 0.160 0.000 2.269 241 D HA -0.273 4.367 4.640 0.000 0.000 0.191 241 D C 2.135 178.394 176.300 -0.069 0.000 1.007 241 D CA 2.190 56.218 54.000 0.047 0.000 0.855 241 D CB -0.444 40.388 40.800 0.052 0.000 0.979 241 D HN 0.351 nan 8.370 nan 0.000 0.452 242 K N 0.251 120.594 120.400 -0.096 0.000 2.077 242 K HA -0.155 4.165 4.320 0.000 0.000 0.213 242 K C 2.215 178.826 176.600 0.019 0.000 1.051 242 K CA 1.606 57.809 56.287 -0.140 0.000 0.929 242 K CB -0.166 32.198 32.500 -0.227 0.000 0.715 242 K HN 0.020 nan 8.250 nan 0.000 0.451 243 S N 0.426 116.090 115.700 -0.061 0.000 2.465 243 S HA -0.153 4.317 4.470 0.000 0.000 0.241 243 S C 1.982 176.529 174.600 -0.088 0.000 1.000 243 S CA 1.165 59.320 58.200 -0.074 0.000 0.964 243 S CB -0.459 62.653 63.200 -0.147 0.000 0.763 243 S HN 0.399 nan 8.310 nan 0.000 0.512 244 C N 1.746 120.962 119.300 -0.140 0.000 2.432 244 C HA 0.003 4.463 4.460 0.000 0.000 0.282 244 C C 2.218 177.258 174.990 0.083 0.000 1.388 244 C CA -0.103 58.864 59.018 -0.084 0.000 1.777 244 C CB -1.147 26.499 27.740 -0.156 0.000 1.882 244 C HN 0.511 nan 8.230 nan 0.000 0.520 245 D N 0.590 121.046 120.400 0.094 0.000 2.162 245 D HA -0.030 4.611 4.640 0.000 0.000 0.203 245 D C 2.046 178.354 176.300 0.013 0.000 0.967 245 D CA 1.045 55.093 54.000 0.080 0.000 0.840 245 D CB -0.261 40.598 40.800 0.098 0.000 0.972 245 D HN 0.274 nan 8.370 nan 0.000 0.482 246 M N -0.799 118.823 119.600 0.036 0.000 2.156 246 M HA -0.007 4.473 4.480 0.000 0.000 0.264 246 M C 1.786 178.096 176.300 0.015 0.000 1.067 246 M CA 0.871 56.150 55.300 -0.035 0.000 1.131 246 M CB -0.584 32.013 32.600 -0.004 0.000 1.368 246 M HN 0.174 nan 8.290 nan 0.000 0.416 247 W N 0.130 121.373 121.300 -0.094 0.000 2.354 247 W HA -0.201 4.459 4.660 0.000 0.000 0.315 247 W C 2.307 178.791 176.519 -0.058 0.000 1.206 247 W CA 2.149 59.450 57.345 -0.073 0.000 1.290 247 W CB -0.497 28.913 29.460 -0.084 0.000 1.152 247 W HN 0.117 nan 8.180 nan 0.000 0.489 248 S N 0.824 116.652 115.700 0.214 0.000 2.383 248 S HA -0.230 4.240 4.470 0.000 0.000 0.229 248 S C 1.877 176.399 174.600 -0.131 0.000 1.030 248 S CA 1.608 59.821 58.200 0.022 0.000 1.002 248 S CB -0.673 62.599 63.200 0.119 0.000 0.829 248 S HN 0.298 nan 8.310 nan 0.000 0.467 249 L N 0.770 121.907 121.223 -0.144 0.000 2.109 249 L HA -0.026 4.314 4.340 0.000 0.000 0.207 249 L C 2.751 179.519 176.870 -0.171 0.000 1.086 249 L CA 1.086 55.811 54.840 -0.191 0.000 0.760 249 L CB -1.082 40.740 42.059 -0.395 0.000 0.910 249 L HN 0.433 nan 8.230 nan 0.000 0.437 250 G N -0.397 108.274 108.800 -0.216 0.000 2.422 250 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 250 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 250 G C 1.560 176.292 174.900 -0.279 0.000 1.146 250 G CA 0.880 45.854 45.100 -0.209 0.000 0.769 250 G HN 0.205 nan 8.290 nan 0.000 0.547 251 V N 0.748 120.384 119.914 -0.463 0.000 2.379 251 V HA -0.056 4.064 4.120 0.000 0.000 0.245 251 V C 2.714 178.687 176.094 -0.201 0.000 1.044 251 V CA 1.215 63.226 62.300 -0.481 0.000 1.036 251 V CB -0.293 31.102 31.823 -0.714 0.000 0.664 251 V HN 0.349 nan 8.190 nan 0.000 0.453 252 I N -0.039 120.481 120.570 -0.084 0.000 2.163 252 I HA -0.303 3.867 4.170 0.000 0.000 0.240 252 I C 2.560 178.786 176.117 0.183 0.000 1.081 252 I CA 2.186 63.550 61.300 0.106 0.000 1.353 252 I CB -0.336 37.763 38.000 0.165 0.000 1.054 252 I HN 0.325 nan 8.210 nan 0.000 0.407 253 M N -0.379 119.302 119.600 0.135 0.000 2.267 253 M HA -0.295 4.185 4.480 0.000 0.000 0.263 253 M C 2.343 178.737 176.300 0.158 0.000 1.063 253 M CA 1.959 57.360 55.300 0.168 0.000 1.090 253 M CB -0.346 32.327 32.600 0.122 0.000 1.392 253 M HN 0.268 nan 8.290 nan 0.000 0.422 254 Y N 1.231 121.505 120.300 -0.043 0.000 2.153 254 Y HA -0.100 4.450 4.550 0.000 0.000 0.289 254 Y C 1.801 177.696 175.900 -0.008 0.000 1.127 254 Y CA 1.995 60.050 58.100 -0.075 0.000 1.131 254 Y CB -0.442 37.879 38.460 -0.232 0.000 0.995 254 Y HN 0.240 nan 8.280 nan 0.000 0.505 255 I N -0.053 120.660 120.570 0.239 0.000 2.151 255 I HA -0.380 3.790 4.170 0.000 0.000 0.243 255 I C 2.444 178.664 176.117 0.171 0.000 1.080 255 I CA 1.611 62.993 61.300 0.135 0.000 1.339 255 I CB -0.736 37.235 38.000 -0.050 0.000 1.039 255 I HN 0.229 nan 8.210 nan 0.000 0.409 256 L N -0.026 121.382 121.223 0.308 0.000 2.051 256 L HA -0.272 4.068 4.340 0.000 0.000 0.214 256 L C 2.493 179.568 176.870 0.342 0.000 1.076 256 L CA 1.559 56.605 54.840 0.344 0.000 0.758 256 L CB -0.445 41.847 42.059 0.389 0.000 0.890 256 L HN 0.314 nan 8.230 nan 0.000 0.433 257 L N -1.829 119.531 121.223 0.229 0.000 2.179 257 L HA -0.153 4.187 4.340 0.000 0.000 0.208 257 L C 2.257 179.167 176.870 0.067 0.000 1.096 257 L CA 0.733 55.666 54.840 0.155 0.000 0.779 257 L CB -0.175 41.921 42.059 0.062 0.000 0.922 257 L HN 0.464 nan 8.230 nan 0.000 0.443 258 C N -1.607 117.715 119.300 0.036 0.000 2.469 258 C HA 0.457 4.917 4.460 0.000 0.000 0.309 258 C C 1.743 176.877 174.990 0.239 0.000 1.385 258 C CA 0.222 59.300 59.018 0.100 0.000 1.890 258 C CB 0.032 27.809 27.740 0.062 0.000 2.245 258 C HN 0.684 nan 8.230 nan 0.000 0.530 259 G N -0.903 107.999 108.800 0.171 0.000 2.179 259 G HA2 -0.174 3.787 3.960 0.000 0.000 0.220 259 G HA3 -0.174 3.787 3.960 0.000 0.000 0.220 259 G C -0.323 174.565 174.900 -0.021 0.000 0.990 259 G CA -0.028 45.080 45.100 0.013 0.000 0.646 259 G HN 0.504 nan 8.290 nan 0.000 0.517 260 Y N 1.136 121.546 120.300 0.182 0.000 2.524 260 Y HA 0.642 5.192 4.550 0.000 0.000 0.344 260 Y C -2.025 174.001 175.900 0.210 0.000 1.012 260 Y CA -2.213 56.035 58.100 0.246 0.000 1.068 260 Y CB 2.469 41.145 38.460 0.360 0.000 1.249 260 Y HN -0.022 nan 8.280 nan 0.000 0.468 261 P HA 0.151 nan 4.420 nan 0.000 0.279 261 P C -2.577 174.238 177.300 -0.808 0.000 1.252 261 P CA -2.198 60.543 63.100 -0.598 0.000 0.811 261 P CB 1.261 32.242 31.700 -1.199 0.000 1.035 262 P HA 0.154 nan 4.420 nan 0.000 0.237 262 P C -0.428 176.595 177.300 -0.461 0.000 1.723 262 P CA 0.117 62.404 63.100 -1.354 0.000 0.882 262 P CB -0.919 29.858 31.700 -1.537 0.000 1.810 263 F N -1.658 118.091 119.950 -0.334 0.000 2.668 263 F HA 0.325 4.852 4.527 0.000 0.000 0.301 263 F C 0.641 176.227 175.800 -0.356 0.000 1.106 263 F CA -1.616 56.203 58.000 -0.301 0.000 1.289 263 F CB -0.799 38.025 39.000 -0.293 0.000 1.006 263 F HN -0.075 nan 8.300 nan 0.000 0.535 264 Y N 0.167 120.510 120.300 0.072 0.000 2.419 264 Y HA 0.542 5.092 4.550 0.000 0.000 0.328 264 Y C 0.656 176.585 175.900 0.048 0.000 1.162 264 Y CA -0.882 57.249 58.100 0.051 0.000 1.174 264 Y CB 1.668 40.134 38.460 0.010 0.000 1.228 264 Y HN -0.036 nan 8.280 nan 0.000 0.473 265 S N 0.135 115.965 115.700 0.217 0.000 2.546 265 S HA 0.375 4.845 4.470 0.000 0.000 0.272 265 S C -0.581 174.103 174.600 0.140 0.000 1.140 265 S CA -0.959 57.333 58.200 0.152 0.000 0.920 265 S CB 1.715 64.983 63.200 0.113 0.000 1.083 265 S HN 0.873 nan 8.310 nan 0.000 0.476 266 N N 0.147 118.920 118.700 0.122 0.000 2.382 266 N HA 0.127 4.867 4.740 0.000 0.000 0.200 266 N C 1.145 176.734 175.510 0.132 0.000 1.122 266 N CA -0.119 52.988 53.050 0.094 0.000 0.870 266 N CB 0.245 38.762 38.487 0.050 0.000 1.176 266 N HN 0.796 nan 8.380 nan 0.000 0.474 267 H N -0.599 118.498 119.070 0.046 0.000 3.392 267 H HA 0.020 4.576 4.556 0.000 0.000 0.304 267 H C 1.253 176.598 175.328 0.029 0.000 0.986 267 H CA 1.460 57.530 56.048 0.036 0.000 1.012 267 H CB -0.132 29.654 29.762 0.039 0.000 1.682 267 H HN 0.202 nan 8.280 nan 0.000 0.978 268 G N 0.041 108.905 108.800 0.106 0.000 3.434 268 G HA2 0.226 4.186 3.960 0.000 0.000 0.192 268 G HA3 0.226 4.186 3.960 0.000 0.000 0.192 268 G C -0.836 174.072 174.900 0.013 0.000 1.704 268 G CA -0.450 44.642 45.100 -0.013 0.000 0.936 268 G HN 0.356 nan 8.290 nan 0.000 0.623 269 L N 1.896 123.108 121.223 -0.017 0.000 2.534 269 L HA 0.465 4.805 4.340 0.000 0.000 0.271 269 L C 1.189 178.062 176.870 0.006 0.000 1.178 269 L CA -0.419 54.416 54.840 -0.008 0.000 0.907 269 L CB 0.380 42.426 42.059 -0.022 0.000 1.164 269 L HN 0.425 nan 8.230 nan 0.000 0.482 270 A N 7.124 129.952 122.820 0.013 0.000 3.052 270 A HA 0.201 4.521 4.320 0.000 0.000 0.266 270 A C 0.564 178.144 177.584 -0.007 0.000 1.855 270 A CA -0.287 51.761 52.037 0.017 0.000 1.473 270 A CB -1.468 17.544 19.000 0.021 0.000 1.038 270 A HN 0.710 nan 8.150 nan 0.000 0.619 271 I N 1.733 122.297 120.570 -0.009 0.000 2.692 271 I HA -0.008 4.162 4.170 0.000 0.000 0.284 271 I C 1.209 177.302 176.117 -0.041 0.000 1.159 271 I CA 0.502 61.786 61.300 -0.027 0.000 1.423 271 I CB 1.016 39.003 38.000 -0.021 0.000 1.380 271 I HN 0.637 nan 8.210 nan 0.000 0.580 272 S N 6.844 122.500 115.700 -0.073 0.000 2.614 272 S HA 0.256 4.726 4.470 0.000 0.000 0.265 272 S C -1.793 172.732 174.600 -0.124 0.000 1.303 272 S CA -1.044 57.082 58.200 -0.123 0.000 1.000 272 S CB 0.476 63.584 63.200 -0.153 0.000 0.935 272 S HN 0.449 nan 8.310 nan 0.000 0.551 273 P HA 0.037 nan 4.420 nan 0.000 0.216 273 P C 1.727 178.957 177.300 -0.116 0.000 1.153 273 P CA 1.406 64.458 63.100 -0.081 0.000 0.844 273 P CB -0.585 30.990 31.700 -0.208 0.000 0.787 274 G N 0.040 108.693 108.800 -0.245 0.000 2.480 274 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 274 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 274 G C 1.560 176.317 174.900 -0.237 0.000 1.200 274 G CA 1.397 46.302 45.100 -0.324 0.000 0.782 274 G HN 0.149 nan 8.290 nan 0.000 0.554 275 M N 1.495 120.996 119.600 -0.165 0.000 2.213 275 M HA 0.105 4.585 4.480 0.000 0.000 0.263 275 M C 2.882 179.130 176.300 -0.087 0.000 1.062 275 M CA 2.040 57.270 55.300 -0.117 0.000 1.105 275 M CB -0.467 32.077 32.600 -0.093 0.000 1.385 275 M HN 0.316 nan 8.290 nan 0.000 0.417 276 K N -1.287 119.072 120.400 -0.068 0.000 2.218 276 K HA -0.170 4.150 4.320 0.000 0.000 0.205 276 K C 2.062 178.652 176.600 -0.018 0.000 1.046 276 K CA 2.178 58.455 56.287 -0.017 0.000 0.933 276 K CB -2.108 30.412 32.500 0.034 0.000 0.728 276 K HN 0.565 nan 8.250 nan 0.000 0.454 277 T N -0.325 114.182 114.554 -0.079 0.000 3.035 277 T HA -0.031 4.319 4.350 0.000 0.000 0.268 277 T C 1.756 176.431 174.700 -0.042 0.000 1.109 277 T CA 0.968 63.016 62.100 -0.088 0.000 1.119 277 T CB -0.239 68.486 68.868 -0.238 0.000 0.900 277 T HN 0.644 nan 8.240 nan 0.000 0.503 278 R N -0.234 120.237 120.500 -0.048 0.000 2.317 278 R HA 0.388 4.729 4.340 0.000 0.000 0.208 278 R C -0.327 175.962 176.300 -0.019 0.000 0.914 278 R CA -0.226 55.857 56.100 -0.029 0.000 1.060 278 R CB 0.009 30.280 30.300 -0.049 0.000 1.015 278 R HN 0.257 nan 8.270 nan 0.000 0.498 279 I N -1.802 118.759 120.570 -0.014 0.000 8.667 279 I HA -0.274 3.896 4.170 0.000 0.000 0.282 279 I C 0.297 176.408 176.117 -0.009 0.000 1.861 279 I CA 1.534 62.833 61.300 -0.002 0.000 2.037 279 I CB -0.435 37.570 38.000 0.008 0.000 3.874 279 I HN 0.443 nan 8.210 nan 0.000 0.169 280 R N 1.316 121.816 120.500 -0.000 0.000 4.937 280 R HA 1.014 5.354 4.340 0.000 0.000 0.234 280 R C 0.013 176.320 176.300 0.010 0.000 0.891 280 R CA 1.561 57.658 56.100 -0.005 0.000 0.581 280 R CB -1.157 29.133 30.300 -0.017 0.000 2.104 280 R HN 2.791 nan 8.270 nan 0.000 0.358 285 E N 2.243 122.514 120.200 0.118 0.000 2.312 285 E HA 0.906 5.257 4.350 0.000 0.000 0.267 285 E C -1.628 175.147 176.600 0.292 0.000 0.894 285 E CA -0.863 55.684 56.400 0.246 0.000 0.773 285 E CB 2.495 32.301 29.700 0.176 0.000 1.241 285 E HN 1.158 nan 8.360 nan 0.000 0.432 286 F N 1.513 121.575 119.950 0.186 0.000 2.432 286 F HA 0.567 5.094 4.527 0.000 0.000 0.329 286 F C -1.433 174.420 175.800 0.089 0.000 1.076 286 F CA -2.263 55.853 58.000 0.192 0.000 1.018 286 F CB 1.312 40.376 39.000 0.107 0.000 1.201 286 F HN 0.320 nan 8.300 nan 0.000 0.489 287 P HA 0.040 nan 4.420 nan 0.000 0.266 287 P C -0.374 177.022 177.300 0.160 0.000 1.186 287 P CA -0.077 63.119 63.100 0.160 0.000 0.767 287 P CB -0.202 31.681 31.700 0.305 0.000 0.820 288 N N 2.999 121.754 118.700 0.091 0.000 2.131 288 N HA -0.088 4.652 4.740 0.000 0.000 0.276 288 N C -1.287 174.299 175.510 0.127 0.000 1.295 288 N CA -0.367 52.727 53.050 0.073 0.000 0.818 288 N CB -1.438 37.078 38.487 0.048 0.000 1.049 288 N HN 0.379 nan 8.380 nan 0.000 0.484 289 P HA -0.107 nan 4.420 nan 0.000 0.217 289 P C 0.743 178.084 177.300 0.068 0.000 1.162 289 P CA 2.379 65.511 63.100 0.054 0.000 0.901 289 P CB -0.098 31.616 31.700 0.024 0.000 0.793 290 E N -1.890 118.358 120.200 0.080 0.000 2.227 290 E HA 0.390 4.741 4.350 0.000 0.000 0.282 290 E C -0.011 176.711 176.600 0.204 0.000 1.015 290 E CA -0.182 56.275 56.400 0.096 0.000 0.823 290 E CB -0.097 29.648 29.700 0.076 0.000 1.081 290 E HN 0.446 nan 8.360 nan 0.000 0.396 291 W N 0.913 122.195 121.300 -0.031 0.000 1.987 291 W HA -0.001 4.660 4.660 0.000 0.000 0.141 291 W C 1.152 177.610 176.519 -0.102 0.000 0.796 291 W CA 2.065 59.354 57.345 -0.094 0.000 0.866 291 W CB -0.550 28.828 29.460 -0.138 0.000 0.575 291 W HN 1.317 nan 8.180 nan 0.000 0.633 292 S N -0.164 115.213 115.700 -0.538 0.000 2.506 292 S HA 0.385 4.855 4.470 0.000 0.000 0.255 292 S C 0.741 175.203 174.600 -0.230 0.000 0.976 292 S CA 0.961 58.756 58.200 -0.675 0.000 1.493 292 S CB -0.674 61.472 63.200 -1.757 0.000 1.241 292 S HN 0.805 nan 8.310 nan 0.000 0.655 293 E N 1.227 121.400 120.200 -0.045 0.000 2.461 293 E HA 0.596 4.946 4.350 0.000 0.000 0.196 293 E C 1.762 178.364 176.600 0.004 0.000 1.129 293 E CA 0.758 57.176 56.400 0.030 0.000 0.902 293 E CB -1.803 27.957 29.700 0.100 0.000 0.963 293 E HN 1.538 nan 8.360 nan 0.000 0.503 294 V N 0.976 120.879 119.914 -0.019 0.000 2.764 294 V HA -0.147 3.973 4.120 0.000 0.000 0.261 294 V C 1.885 177.985 176.094 0.010 0.000 1.108 294 V CA 1.833 64.126 62.300 -0.011 0.000 1.129 294 V CB -1.447 30.360 31.823 -0.027 0.000 0.701 294 V HN 0.680 nan 8.190 nan 0.000 0.495 295 S N 1.642 117.352 115.700 0.017 0.000 3.106 295 S HA 0.048 4.519 4.470 0.000 0.000 0.363 295 S C 0.185 174.792 174.600 0.012 0.000 1.191 295 S CA 0.131 58.353 58.200 0.036 0.000 1.191 295 S CB -0.878 62.335 63.200 0.021 0.000 0.884 295 S HN 0.762 nan 8.310 nan 0.000 0.526 296 E N 2.373 122.603 120.200 0.050 0.000 2.565 296 E HA -0.017 4.334 4.350 0.000 0.000 0.268 296 E C 1.688 178.270 176.600 -0.030 0.000 1.000 296 E CA 0.623 57.045 56.400 0.037 0.000 0.964 296 E CB 0.108 29.880 29.700 0.120 0.000 0.955 296 E HN 0.926 nan 8.360 nan 0.000 0.459 297 E N 2.647 122.823 120.200 -0.040 0.000 2.268 297 E HA -0.105 4.245 4.350 0.000 0.000 0.195 297 E C 1.761 178.322 176.600 -0.065 0.000 0.995 297 E CA 1.152 57.503 56.400 -0.082 0.000 0.836 297 E CB -0.347 29.314 29.700 -0.064 0.000 0.763 297 E HN 0.352 nan 8.360 nan 0.000 0.491 298 V N 0.674 120.580 119.914 -0.013 0.000 2.379 298 V HA -0.129 3.991 4.120 0.000 0.000 0.245 298 V C 3.073 179.112 176.094 -0.092 0.000 1.044 298 V CA 2.474 64.787 62.300 0.022 0.000 1.036 298 V CB -0.366 31.524 31.823 0.112 0.000 0.664 298 V HN 0.719 nan 8.190 nan 0.000 0.453 299 K N -1.013 119.284 120.400 -0.171 0.000 2.209 299 K HA -0.132 4.188 4.320 0.000 0.000 0.204 299 K C 2.011 178.463 176.600 -0.246 0.000 1.048 299 K CA 2.308 58.343 56.287 -0.419 0.000 0.940 299 K CB -1.106 31.208 32.500 -0.309 0.000 0.729 299 K HN 0.566 nan 8.250 nan 0.000 0.451 300 M N 0.381 119.874 119.600 -0.180 0.000 2.236 300 M HA 0.348 4.828 4.480 0.000 0.000 0.266 300 M C 2.581 178.809 176.300 -0.119 0.000 1.070 300 M CA 1.372 56.532 55.300 -0.233 0.000 1.137 300 M CB -0.893 31.379 32.600 -0.547 0.000 1.378 300 M HN 0.349 nan 8.290 nan 0.000 0.426 301 L N -0.375 120.792 121.223 -0.092 0.000 2.056 301 L HA -0.134 4.206 4.340 0.000 0.000 0.207 301 L C 2.643 179.520 176.870 0.011 0.000 1.078 301 L CA 1.516 56.343 54.840 -0.021 0.000 0.749 301 L CB -0.581 41.482 42.059 0.006 0.000 0.901 301 L HN 0.652 nan 8.230 nan 0.000 0.433 302 I N 0.277 120.814 120.570 -0.055 0.000 2.179 302 I HA -0.348 3.823 4.170 0.000 0.000 0.242 302 I C 3.053 179.150 176.117 -0.034 0.000 1.088 302 I CA 1.552 62.788 61.300 -0.107 0.000 1.357 302 I CB -0.187 37.551 38.000 -0.437 0.000 1.051 302 I HN 0.212 nan 8.210 nan 0.000 0.409 303 R N 0.582 121.071 120.500 -0.018 0.000 2.237 303 R HA -0.148 4.193 4.340 0.000 0.000 0.219 303 R C 1.578 177.969 176.300 0.152 0.000 1.080 303 R CA 1.905 58.051 56.100 0.077 0.000 0.995 303 R CB -1.907 28.481 30.300 0.147 0.000 0.875 303 R HN 0.646 nan 8.270 nan 0.000 0.462 304 N N -0.523 118.288 118.700 0.185 0.000 2.368 304 N HA 0.123 4.863 4.740 0.000 0.000 0.178 304 N C 1.742 177.319 175.510 0.112 0.000 1.021 304 N CA 0.759 53.921 53.050 0.186 0.000 0.875 304 N CB 0.088 38.683 38.487 0.181 0.000 1.020 304 N HN 0.286 nan 8.380 nan 0.000 0.433 305 L N 1.001 122.277 121.223 0.089 0.000 2.083 305 L HA -0.119 4.221 4.340 0.000 0.000 0.209 305 L C 1.804 178.720 176.870 0.076 0.000 1.083 305 L CA 0.920 55.810 54.840 0.083 0.000 0.752 305 L CB -0.405 41.707 42.059 0.088 0.000 0.899 305 L HN 0.215 nan 8.230 nan 0.000 0.433 306 L N -0.211 121.048 121.223 0.059 0.000 2.549 306 L HA -0.150 4.190 4.340 0.000 0.000 0.230 306 L C 2.177 179.068 176.870 0.034 0.000 1.162 306 L CA 0.719 55.574 54.840 0.025 0.000 0.834 306 L CB -0.345 41.697 42.059 -0.030 0.000 0.947 306 L HN 0.294 nan 8.230 nan 0.000 0.452 307 K N -1.200 119.237 120.400 0.062 0.000 2.350 307 K HA 0.137 4.457 4.320 0.000 0.000 0.196 307 K C 0.883 177.587 176.600 0.173 0.000 1.084 307 K CA 0.307 56.667 56.287 0.121 0.000 0.967 307 K CB -0.360 32.179 32.500 0.064 0.000 0.950 307 K HN 0.223 nan 8.250 nan 0.000 0.512 308 T N 1.208 115.835 114.554 0.121 0.000 2.905 308 T HA 0.144 4.494 4.350 0.000 0.000 0.299 308 T C 1.176 175.936 174.700 0.100 0.000 1.024 308 T CA 0.683 62.847 62.100 0.106 0.000 1.151 308 T CB 0.856 69.776 68.868 0.087 0.000 0.987 308 T HN 0.405 nan 8.240 nan 0.000 0.535 309 E N 2.374 122.625 120.200 0.085 0.000 2.447 309 E HA 0.165 4.515 4.350 0.000 0.000 0.204 309 E C -0.116 176.516 176.600 0.053 0.000 0.977 309 E CA -0.264 56.169 56.400 0.055 0.000 0.950 309 E CB -1.651 28.063 29.700 0.024 0.000 0.975 309 E HN 0.769 nan 8.360 nan 0.000 0.496 310 P HA -0.177 nan 4.420 nan 0.000 0.214 310 P C 1.381 178.718 177.300 0.062 0.000 1.164 310 P CA 3.714 66.850 63.100 0.060 0.000 0.942 310 P CB -0.029 31.703 31.700 0.053 0.000 0.791 311 T N -3.486 111.101 114.554 0.055 0.000 3.408 311 T HA 0.012 4.362 4.350 0.000 0.000 0.274 311 T C 0.734 175.463 174.700 0.048 0.000 0.839 311 T CA 0.129 62.260 62.100 0.051 0.000 0.881 311 T CB -0.796 68.099 68.868 0.044 0.000 1.210 311 T HN 0.297 nan 8.240 nan 0.000 0.644 312 Q N 1.907 121.737 119.800 0.049 0.000 2.639 312 Q HA 0.610 4.951 4.340 0.000 0.000 0.301 312 Q C 0.512 176.546 176.000 0.057 0.000 1.029 312 Q CA -0.315 55.519 55.803 0.051 0.000 0.936 312 Q CB -0.815 27.953 28.738 0.050 0.000 1.354 312 Q HN 0.707 nan 8.270 nan 0.000 0.417 313 R N 0.776 121.309 120.500 0.056 0.000 2.500 313 R HA 0.548 4.888 4.340 0.000 0.000 0.275 313 R C -0.264 176.075 176.300 0.064 0.000 1.051 313 R CA -0.595 55.539 56.100 0.058 0.000 1.088 313 R CB 0.487 30.815 30.300 0.046 0.000 1.063 313 R HN 0.581 nan 8.270 nan 0.000 0.511 314 M N 1.215 120.857 119.600 0.070 0.000 2.157 314 M HA 0.303 4.783 4.480 0.000 0.000 0.304 314 M C 0.347 176.697 176.300 0.083 0.000 1.171 314 M CA 0.449 55.800 55.300 0.085 0.000 1.157 314 M CB 1.304 33.961 32.600 0.096 0.000 1.403 314 M HN 0.894 nan 8.290 nan 0.000 0.473 315 T N -0.146 114.470 114.554 0.103 0.000 2.885 315 T HA 0.316 4.667 4.350 0.000 0.000 0.285 315 T C 0.601 175.382 174.700 0.135 0.000 1.019 315 T CA -0.978 61.188 62.100 0.111 0.000 1.010 315 T CB 1.305 70.234 68.868 0.102 0.000 1.022 315 T HN 0.620 nan 8.240 nan 0.000 0.466 316 I N 2.518 123.170 120.570 0.136 0.000 2.335 316 I HA -0.129 4.041 4.170 0.000 0.000 0.251 316 I C 2.489 178.719 176.117 0.188 0.000 1.129 316 I CA 2.356 63.732 61.300 0.126 0.000 1.402 316 I CB -0.767 37.262 38.000 0.049 0.000 1.069 316 I HN 1.007 nan 8.210 nan 0.000 0.424 317 T N -1.309 113.336 114.554 0.151 0.000 2.708 317 T HA -0.141 4.209 4.350 0.000 0.000 0.266 317 T C 2.041 176.835 174.700 0.155 0.000 1.037 317 T CA 1.689 63.871 62.100 0.137 0.000 1.146 317 T CB -1.281 67.648 68.868 0.101 0.000 0.865 317 T HN 0.478 nan 8.240 nan 0.000 0.435 318 E N 1.250 121.546 120.200 0.161 0.000 2.065 318 E HA -0.157 4.193 4.350 0.000 0.000 0.201 318 E C 1.770 178.522 176.600 0.253 0.000 1.016 318 E CA 1.753 58.259 56.400 0.177 0.000 0.818 318 E CB -1.435 28.366 29.700 0.168 0.000 0.749 318 E HN 0.641 nan 8.360 nan 0.000 0.453 319 F N 0.454 120.463 119.950 0.099 0.000 2.095 319 F HA -0.136 4.391 4.527 0.000 0.000 0.298 319 F C 2.352 178.231 175.800 0.132 0.000 1.104 319 F CA 2.190 60.247 58.000 0.095 0.000 1.232 319 F CB -0.030 38.998 39.000 0.045 0.000 0.987 319 F HN 0.117 nan 8.300 nan 0.000 0.475 320 M N -0.537 119.193 119.600 0.216 0.000 2.492 320 M HA -0.043 4.437 4.480 0.000 0.000 0.262 320 M C 0.837 177.170 176.300 0.056 0.000 1.090 320 M CA 0.777 56.127 55.300 0.084 0.000 1.110 320 M CB -1.050 31.641 32.600 0.151 0.000 1.407 320 M HN 0.073 nan 8.290 nan 0.000 0.470 321 N N 0.442 119.196 118.700 0.091 0.000 2.346 321 N HA 0.006 4.746 4.740 0.000 0.000 0.225 321 N C -0.369 175.174 175.510 0.056 0.000 1.144 321 N CA 0.199 53.287 53.050 0.063 0.000 0.837 321 N CB -0.122 38.403 38.487 0.062 0.000 1.069 321 N HN 0.273 nan 8.380 nan 0.000 0.487 322 H N -0.038 119.010 119.070 -0.036 0.000 2.472 322 H HA 0.241 4.797 4.556 0.000 0.000 0.338 322 H C -1.634 173.692 175.328 -0.004 0.000 1.133 322 H CA -1.763 54.270 56.048 -0.024 0.000 1.216 322 H CB 2.321 32.040 29.762 -0.071 0.000 1.497 322 H HN -0.097 nan 8.280 nan 0.000 0.500 323 P HA -0.161 nan 4.420 nan 0.000 0.214 323 P C 1.448 178.848 177.300 0.167 0.000 1.163 323 P CA 1.283 64.423 63.100 0.066 0.000 0.883 323 P CB -0.072 31.636 31.700 0.014 0.000 0.788 324 W N -0.290 121.104 121.300 0.157 0.000 2.342 324 W HA -0.184 4.476 4.660 0.000 0.000 0.297 324 W C 1.840 178.326 176.519 -0.056 0.000 1.213 324 W CA 1.172 58.548 57.345 0.052 0.000 1.251 324 W CB -0.558 28.947 29.460 0.075 0.000 1.136 324 W HN -0.173 nan 8.180 nan 0.000 0.526 325 I N -0.601 120.100 120.570 0.219 0.000 2.206 325 I HA -0.251 3.919 4.170 0.000 0.000 0.239 325 I C 2.550 178.630 176.117 -0.061 0.000 1.078 325 I CA 1.708 62.990 61.300 -0.031 0.000 1.367 325 I CB -0.992 36.815 38.000 -0.321 0.000 1.078 325 I HN -0.039 nan 8.210 nan 0.000 0.413 326 M N -0.461 119.125 119.600 -0.024 0.000 2.134 326 M HA -0.150 4.330 4.480 0.000 0.000 0.262 326 M C 1.510 177.787 176.300 -0.038 0.000 1.076 326 M CA 1.646 56.932 55.300 -0.024 0.000 1.143 326 M CB 0.073 32.670 32.600 -0.004 0.000 1.346 326 M HN 0.129 nan 8.290 nan 0.000 0.421 327 Q N 1.035 120.812 119.800 -0.039 0.000 2.239 327 Q HA 0.063 4.404 4.340 0.000 0.000 0.219 327 Q C 0.536 176.466 176.000 -0.115 0.000 0.901 327 Q CA -0.237 55.528 55.803 -0.062 0.000 0.949 327 Q CB -0.005 28.704 28.738 -0.049 0.000 1.038 327 Q HN 0.546 nan 8.270 nan 0.000 0.458 328 S N -0.460 115.151 115.700 -0.149 0.000 2.680 328 S HA -0.083 4.387 4.470 0.000 0.000 0.249 328 S C 1.037 175.518 174.600 -0.198 0.000 1.358 328 S CA 0.375 58.428 58.200 -0.246 0.000 0.963 328 S CB 0.217 63.276 63.200 -0.235 0.000 0.984 328 S HN 0.681 nan 8.310 nan 0.000 0.584 329 T N -2.911 111.514 114.554 -0.213 0.000 3.978 329 T HA -0.252 4.098 4.350 0.000 0.000 0.339 329 T C 0.439 175.056 174.700 -0.138 0.000 0.764 329 T CA 1.934 63.940 62.100 -0.158 0.000 1.874 329 T CB -1.848 66.956 68.868 -0.107 0.000 1.901 329 T HN 0.964 nan 8.240 nan 0.000 0.814 330 K N -0.266 120.037 120.400 -0.161 0.000 2.604 330 K HA 0.204 4.524 4.320 0.000 0.000 0.201 330 K C 0.849 177.350 176.600 -0.165 0.000 1.733 330 K CA 0.608 56.815 56.287 -0.134 0.000 1.115 330 K CB 0.632 33.068 32.500 -0.107 0.000 1.532 330 K HN 0.835 nan 8.250 nan 0.000 0.595 331 V N 2.790 122.555 119.914 -0.247 0.000 2.963 331 V HA 0.353 4.473 4.120 0.000 0.000 0.306 331 V C -2.417 173.543 176.094 -0.222 0.000 1.077 331 V CA -1.315 60.813 62.300 -0.287 0.000 1.124 331 V CB 0.226 31.726 31.823 -0.539 0.000 0.987 331 V HN 0.035 nan 8.190 nan 0.000 0.487 332 P HA 0.125 nan 4.420 nan 0.000 0.269 332 P C -0.959 176.247 177.300 -0.158 0.000 1.211 332 P CA 0.192 63.214 63.100 -0.130 0.000 0.781 332 P CB 0.189 31.836 31.700 -0.087 0.000 0.877 333 Q N -0.504 119.213 119.800 -0.140 0.000 2.526 333 Q HA 0.178 4.518 4.340 0.000 0.000 0.353 333 Q C -0.348 175.569 176.000 -0.140 0.000 0.977 333 Q CA 0.012 55.721 55.803 -0.157 0.000 1.027 333 Q CB -1.080 27.574 28.738 -0.141 0.000 1.272 333 Q HN 0.305 nan 8.270 nan 0.000 0.420 334 T N 3.716 118.194 114.554 -0.126 0.000 2.758 334 T HA 0.075 4.425 4.350 0.000 0.000 0.281 334 T C -2.109 172.507 174.700 -0.141 0.000 0.963 334 T CA -0.920 61.114 62.100 -0.109 0.000 1.201 334 T CB -0.131 68.692 68.868 -0.076 0.000 0.906 334 T HN 0.259 nan 8.240 nan 0.000 0.528 335 P HA 0.180 nan 4.420 nan 0.000 0.267 335 P C -0.587 176.586 177.300 -0.212 0.000 1.200 335 P CA -0.118 62.881 63.100 -0.168 0.000 0.772 335 P CB 0.769 32.377 31.700 -0.154 0.000 0.855 336 L N 1.711 122.807 121.223 -0.211 0.000 2.303 336 L HA 0.361 4.701 4.340 0.000 0.000 0.256 336 L C 1.451 178.122 176.870 -0.333 0.000 1.034 336 L CA -0.840 53.857 54.840 -0.239 0.000 0.832 336 L CB 1.279 43.327 42.059 -0.019 0.000 1.403 336 L HN 0.362 nan 8.230 nan 0.000 0.419 337 H N -1.275 117.722 119.070 -0.122 0.000 2.547 337 H HA -0.030 4.527 4.556 0.000 0.000 0.266 337 H C 1.338 176.667 175.328 0.002 0.000 0.988 337 H CA 0.850 56.848 56.048 -0.084 0.000 1.147 337 H CB 0.043 29.650 29.762 -0.258 0.000 1.365 337 H HN 0.664 nan 8.280 nan 0.000 0.589 338 T N -0.757 113.854 114.554 0.094 0.000 2.635 338 T HA -0.255 4.095 4.350 0.000 0.000 0.267 338 T C 2.303 176.968 174.700 -0.059 0.000 1.040 338 T CA 1.685 63.798 62.100 0.023 0.000 1.156 338 T CB -0.412 68.483 68.868 0.046 0.000 0.863 338 T HN 0.295 nan 8.240 nan 0.000 0.430 339 S N 0.415 116.097 115.700 -0.031 0.000 2.370 339 S HA -0.132 4.338 4.470 0.000 0.000 0.226 339 S C 2.176 176.754 174.600 -0.037 0.000 1.033 339 S CA 1.361 59.529 58.200 -0.054 0.000 1.011 339 S CB -0.286 62.906 63.200 -0.013 0.000 0.852 339 S HN 0.465 nan 8.310 nan 0.000 0.457 340 R N 0.544 121.054 120.500 0.017 0.000 2.073 340 R HA -0.087 4.253 4.340 0.000 0.000 0.234 340 R C 2.043 178.361 176.300 0.030 0.000 1.134 340 R CA 1.694 57.825 56.100 0.052 0.000 0.952 340 R CB -0.382 30.000 30.300 0.136 0.000 0.850 340 R HN 0.294 nan 8.270 nan 0.000 0.433 341 V N 1.004 120.930 119.914 0.019 0.000 2.307 341 V HA -0.213 3.907 4.120 0.000 0.000 0.245 341 V C 2.236 178.243 176.094 -0.145 0.000 1.045 341 V CA 1.414 63.678 62.300 -0.059 0.000 1.024 341 V CB -0.431 31.323 31.823 -0.116 0.000 0.651 341 V HN 0.237 nan 8.190 nan 0.000 0.449 342 L N 0.040 121.125 121.223 -0.229 0.000 2.141 342 L HA -0.113 4.228 4.340 0.000 0.000 0.209 342 L C 2.388 179.162 176.870 -0.160 0.000 1.094 342 L CA 1.650 56.291 54.840 -0.331 0.000 0.763 342 L CB -0.760 40.942 42.059 -0.594 0.000 0.908 342 L HN 0.271 nan 8.230 nan 0.000 0.437 343 K N 0.500 120.841 120.400 -0.098 0.000 2.044 343 K HA -0.169 4.151 4.320 0.000 0.000 0.204 343 K C 2.055 178.653 176.600 -0.003 0.000 1.049 343 K CA 1.569 57.835 56.287 -0.036 0.000 0.945 343 K CB -0.307 32.181 32.500 -0.021 0.000 0.724 343 K HN 0.389 nan 8.250 nan 0.000 0.440 344 E N -0.386 119.815 120.200 0.001 0.000 2.204 344 E HA -0.180 4.171 4.350 0.000 0.000 0.195 344 E C -0.327 176.289 176.600 0.027 0.000 0.990 344 E CA 1.166 57.579 56.400 0.021 0.000 0.821 344 E CB 0.061 29.782 29.700 0.035 0.000 0.750 344 E HN 0.144 nan 8.360 nan 0.000 0.477 345 D N -0.141 120.273 120.400 0.024 0.000 2.468 345 D HA 0.141 4.781 4.640 0.000 0.000 0.272 345 D C -1.197 175.154 176.300 0.086 0.000 1.221 345 D CA -0.101 53.930 54.000 0.050 0.000 0.860 345 D CB 0.800 41.632 40.800 0.052 0.000 1.190 345 D HN 0.067 nan 8.370 nan 0.000 0.509 346 K N 1.094 121.547 120.400 0.088 0.000 2.054 346 K HA 0.504 4.825 4.320 0.000 0.000 0.242 346 K C 0.868 177.541 176.600 0.122 0.000 1.157 346 K CA 0.657 57.025 56.287 0.134 0.000 1.079 346 K CB -0.562 32.001 32.500 0.105 0.000 1.331 346 K HN 0.654 nan 8.250 nan 0.000 0.317 347 E N 0.521 120.801 120.200 0.134 0.000 1.292 347 E HA -0.089 4.261 4.350 0.000 0.000 0.214 347 E C 1.560 178.203 176.600 0.071 0.000 1.047 347 E CA 0.642 57.091 56.400 0.081 0.000 1.073 347 E CB -0.779 28.959 29.700 0.063 0.000 4.695 347 E HN 0.717 nan 8.360 nan 0.000 0.688 348 R N 0.208 120.772 120.500 0.106 0.000 2.246 348 R HA 0.236 4.576 4.340 0.000 0.000 0.199 348 R C 2.168 178.565 176.300 0.162 0.000 0.984 348 R CA 0.882 57.046 56.100 0.108 0.000 1.015 348 R CB -0.415 29.953 30.300 0.114 0.000 0.930 348 R HN 0.607 nan 8.270 nan 0.000 0.475 349 W N 1.953 123.229 121.300 -0.039 0.000 2.409 349 W HA -0.154 4.506 4.660 0.000 0.000 0.299 349 W C 1.959 178.453 176.519 -0.042 0.000 1.203 349 W CA 1.781 59.089 57.345 -0.062 0.000 1.298 349 W CB -0.026 29.395 29.460 -0.066 0.000 1.127 349 W HN 0.406 nan 8.180 nan 0.000 0.528 350 E N 1.073 121.180 120.200 -0.154 0.000 2.110 350 E HA -0.254 4.096 4.350 0.000 0.000 0.193 350 E C 1.444 177.926 176.600 -0.197 0.000 0.988 350 E CA 2.556 58.825 56.400 -0.218 0.000 0.804 350 E CB -1.740 27.922 29.700 -0.063 0.000 0.745 350 E HN 0.598 nan 8.360 nan 0.000 0.458 351 D N 0.027 120.366 120.400 -0.101 0.000 2.084 351 D HA -0.029 4.611 4.640 0.000 0.000 0.196 351 D C 2.318 178.560 176.300 -0.098 0.000 0.985 351 D CA 1.884 55.844 54.000 -0.066 0.000 0.826 351 D CB -0.818 39.981 40.800 -0.002 0.000 0.978 351 D HN 0.310 nan 8.370 nan 0.000 0.456 352 V N 0.875 120.721 119.914 -0.112 0.000 2.282 352 V HA -0.289 3.831 4.120 0.000 0.000 0.249 352 V C 2.594 178.541 176.094 -0.245 0.000 1.057 352 V CA 2.246 64.481 62.300 -0.109 0.000 1.032 352 V CB -0.533 31.239 31.823 -0.086 0.000 0.645 352 V HN 0.452 nan 8.190 nan 0.000 0.447 353 K N -0.331 119.751 120.400 -0.530 0.000 2.032 353 K HA -0.247 4.073 4.320 0.000 0.000 0.209 353 K C 2.174 178.642 176.600 -0.219 0.000 1.048 353 K CA 1.989 57.998 56.287 -0.462 0.000 0.927 353 K CB -0.270 31.884 32.500 -0.577 0.000 0.712 353 K HN 0.594 nan 8.250 nan 0.000 0.441 354 E N 0.772 120.866 120.200 -0.177 0.000 2.058 354 E HA -0.215 4.135 4.350 0.000 0.000 0.194 354 E C 1.983 178.524 176.600 -0.099 0.000 0.997 354 E CA 1.353 57.685 56.400 -0.113 0.000 0.801 354 E CB -0.037 29.608 29.700 -0.091 0.000 0.746 354 E HN 0.366 nan 8.360 nan 0.000 0.450 355 E N 0.362 120.505 120.200 -0.095 0.000 2.160 355 E HA -0.201 4.149 4.350 0.000 0.000 0.195 355 E C 2.022 178.545 176.600 -0.130 0.000 0.991 355 E CA 1.003 57.327 56.400 -0.127 0.000 0.810 355 E CB -0.106 29.534 29.700 -0.099 0.000 0.742 355 E HN 0.276 nan 8.360 nan 0.000 0.466 356 M N 0.438 120.040 119.600 0.003 0.000 2.193 356 M HA -0.115 4.365 4.480 0.000 0.000 0.265 356 M C 2.003 178.317 176.300 0.024 0.000 1.071 356 M CA 1.310 56.675 55.300 0.108 0.000 1.140 356 M CB -0.014 32.709 32.600 0.205 0.000 1.369 356 M HN -0.028 nan 8.290 nan 0.000 0.423 357 T N 0.740 115.274 114.554 -0.033 0.000 2.620 357 T HA -0.194 4.157 4.350 0.000 0.000 0.267 357 T C 1.850 176.489 174.700 -0.103 0.000 1.044 357 T CA 2.208 64.272 62.100 -0.060 0.000 1.161 357 T CB -0.511 68.323 68.868 -0.056 0.000 0.862 357 T HN 0.468 nan 8.240 nan 0.000 0.438 358 S N 0.776 116.410 115.700 -0.110 0.000 2.370 358 S HA -0.089 4.381 4.470 0.000 0.000 0.226 358 S C 2.516 177.007 174.600 -0.181 0.000 1.033 358 S CA 1.080 59.197 58.200 -0.138 0.000 1.011 358 S CB -0.614 62.505 63.200 -0.135 0.000 0.852 358 S HN 0.609 nan 8.310 nan 0.000 0.457 359 A N 1.498 124.202 122.820 -0.193 0.000 1.865 359 A HA -0.063 4.257 4.320 0.000 0.000 0.217 359 A C 2.125 179.490 177.584 -0.364 0.000 1.191 359 A CA 1.317 53.191 52.037 -0.272 0.000 0.623 359 A CB -0.871 18.037 19.000 -0.153 0.000 0.826 359 A HN 0.455 nan 8.150 nan 0.000 0.444 360 L N -0.805 120.261 121.223 -0.262 0.000 1.971 360 L HA -0.280 4.060 4.340 0.000 0.000 0.215 360 L C 3.158 179.835 176.870 -0.322 0.000 1.072 360 L CA 1.470 56.138 54.840 -0.287 0.000 0.758 360 L CB -0.741 41.204 42.059 -0.191 0.000 0.889 360 L HN 0.472 nan 8.230 nan 0.000 0.433 361 A N -0.135 122.508 122.820 -0.294 0.000 1.940 361 A HA -0.254 4.066 4.320 0.000 0.000 0.219 361 A C 2.386 179.843 177.584 -0.211 0.000 1.176 361 A CA 2.451 54.326 52.037 -0.269 0.000 0.631 361 A CB -0.973 17.913 19.000 -0.191 0.000 0.814 361 A HN 0.576 nan 8.150 nan 0.000 0.446 362 T N -2.051 112.377 114.554 -0.210 0.000 3.023 362 T HA -0.022 4.328 4.350 0.000 0.000 0.266 362 T C 1.746 176.333 174.700 -0.189 0.000 1.093 362 T CA 1.381 63.372 62.100 -0.182 0.000 1.129 362 T CB -0.493 68.273 68.868 -0.171 0.000 0.899 362 T HN 0.514 nan 8.240 nan 0.000 0.491 363 M N 0.033 119.483 119.600 -0.249 0.000 2.287 363 M HA 0.296 4.777 4.480 0.000 0.000 0.266 363 M C 1.168 177.442 176.300 -0.042 0.000 1.079 363 M CA 0.305 55.483 55.300 -0.202 0.000 1.146 363 M CB -0.415 31.941 32.600 -0.406 0.000 1.374 363 M HN -0.091 nan 8.290 nan 0.000 0.435 364 R N 2.587 123.027 120.500 -0.100 0.000 2.538 364 R HA 0.166 4.507 4.340 0.000 0.000 0.282 364 R C -0.444 175.862 176.300 0.010 0.000 1.009 364 R CA -0.010 56.078 56.100 -0.019 0.000 1.063 364 R CB 0.282 30.508 30.300 -0.122 0.000 0.945 364 R HN 0.276 nan 8.270 nan 0.000 0.414 365 V N 1.144 121.098 119.914 0.067 0.000 2.417 365 V HA 0.476 4.597 4.120 0.000 0.000 0.291 365 V C -0.787 175.292 176.094 -0.024 0.000 1.024 365 V CA -0.755 61.505 62.300 -0.067 0.000 0.861 365 V CB 1.914 33.604 31.823 -0.222 0.000 0.985 365 V HN 0.585 nan 8.190 nan 0.000 0.436 366 D N 3.276 123.616 120.400 -0.100 0.000 2.477 366 D HA 0.591 5.231 4.640 0.000 0.000 0.234 366 D C -1.166 175.005 176.300 -0.216 0.000 1.048 366 D CA -0.037 53.956 54.000 -0.012 0.000 0.959 366 D CB 1.885 42.712 40.800 0.046 0.000 1.408 366 D HN 0.648 nan 8.370 nan 0.000 0.496 367 Y N 0.274 120.575 120.300 0.002 0.000 2.568 367 Y HA 0.500 5.050 4.550 0.000 0.000 0.327 367 Y C 0.264 176.164 175.900 -0.001 0.000 1.163 367 Y CA -0.497 57.599 58.100 -0.006 0.000 1.219 367 Y CB 1.619 40.076 38.460 -0.005 0.000 1.308 367 Y HN 0.331 nan 8.280 nan 0.000 0.503 368 E N -0.131 120.142 120.200 0.122 0.000 2.431 368 E HA 0.242 4.593 4.350 0.000 0.000 0.287 368 E C -2.005 174.632 176.600 0.061 0.000 1.032 368 E CA -1.151 55.288 56.400 0.065 0.000 0.839 368 E CB 1.036 30.745 29.700 0.016 0.000 1.218 368 E HN 0.557 nan 8.360 nan 0.000 0.424 369 Q N 3.283 123.111 119.800 0.047 0.000 2.260 369 Q HA 0.436 4.776 4.340 0.000 0.000 0.238 369 Q C -0.278 175.735 176.000 0.022 0.000 0.948 369 Q CA -0.691 55.134 55.803 0.037 0.000 0.895 369 Q CB 1.251 30.008 28.738 0.030 0.000 1.218 369 Q HN 0.607 nan 8.270 nan 0.000 0.470 370 I N 1.797 122.378 120.570 0.017 0.000 2.342 370 I HA 0.214 4.384 4.170 0.000 0.000 0.291 370 I C -0.147 175.974 176.117 0.006 0.000 1.010 370 I CA -0.443 60.862 61.300 0.008 0.000 1.308 370 I CB 0.756 38.760 38.000 0.007 0.000 1.400 370 I HN 0.450 nan 8.210 nan 0.000 0.488 371 K N 7.962 128.363 120.400 0.003 0.000 2.483 371 K HA 0.505 4.825 4.320 0.000 0.000 0.256 371 K C -0.881 175.718 176.600 -0.001 0.000 0.961 371 K CA -0.717 55.571 56.287 0.002 0.000 0.873 371 K CB 2.087 34.589 32.500 0.002 0.000 1.107 371 K HN 0.492 nan 8.250 nan 0.000 0.432 372 I N -0.318 120.252 120.570 -0.001 0.000 2.437 372 I HA 0.340 4.510 4.170 0.000 0.000 0.298 372 I C 0.099 176.215 176.117 -0.002 0.000 0.984 372 I CA -0.677 60.621 61.300 -0.002 0.000 1.214 372 I CB 1.050 39.049 38.000 -0.002 0.000 1.365 372 I HN 0.433 nan 8.210 nan 0.000 0.469 373 K N 5.174 125.572 120.400 -0.003 0.000 2.237 373 K HA 0.440 4.760 4.320 0.000 0.000 0.270 373 K C -0.998 175.600 176.600 -0.003 0.000 1.015 373 K CA -0.530 55.755 56.287 -0.003 0.000 0.949 373 K CB 0.768 33.266 32.500 -0.004 0.000 0.976 373 K HN 0.871 nan 8.250 nan 0.000 0.472 374 K N 0.773 121.172 120.400 -0.003 0.000 2.422 374 K HA 0.778 5.098 4.320 0.000 0.000 0.251 374 K C -0.830 175.769 176.600 -0.003 0.000 0.933 374 K CA -0.930 55.355 56.287 -0.003 0.000 0.798 374 K CB 1.765 34.263 32.500 -0.002 0.000 1.238 374 K HN 0.588 nan 8.250 nan 0.000 0.428 375 I N -0.464 120.104 120.570 -0.003 0.000 2.918 375 I HA 0.392 4.562 4.170 0.000 0.000 0.301 375 I C -0.697 175.418 176.117 -0.003 0.000 1.312 375 I CA -1.158 60.140 61.300 -0.003 0.000 1.007 375 I CB 1.703 39.701 38.000 -0.003 0.000 1.281 375 I HN 0.915 nan 8.210 nan 0.000 0.440 376 E N 2.590 122.789 120.200 -0.003 0.000 2.384 376 E HA 0.432 4.782 4.350 0.000 0.000 0.266 376 E C 0.317 176.916 176.600 -0.003 0.000 1.012 376 E CA 0.609 57.008 56.400 -0.003 0.000 0.901 376 E CB 0.711 30.409 29.700 -0.003 0.000 0.967 376 E HN 1.120 nan 8.360 nan 0.000 0.435 377 D N 2.783 123.181 120.400 -0.003 0.000 2.371 377 D HA 0.308 4.949 4.640 0.000 0.000 0.256 377 D C 0.218 176.517 176.300 -0.002 0.000 1.193 377 D CA 0.239 54.237 54.000 -0.003 0.000 0.881 377 D CB 0.946 41.745 40.800 -0.002 0.000 1.143 377 D HN 0.596 nan 8.370 nan 0.000 0.473 378 A N 2.651 125.469 122.820 -0.003 0.000 3.048 378 A HA 0.420 4.740 4.320 0.000 0.000 0.264 378 A C 1.976 179.559 177.584 -0.002 0.000 1.796 378 A CA 0.172 52.208 52.037 -0.003 0.000 1.445 378 A CB -0.654 18.344 19.000 -0.003 0.000 1.074 378 A HN 0.551 nan 8.150 nan 0.000 0.621 379 S N 0.445 116.144 115.700 -0.002 0.000 2.402 379 S HA -0.153 4.317 4.470 0.000 0.000 0.233 379 S C 0.927 175.526 174.600 -0.002 0.000 1.030 379 S CA 1.713 59.911 58.200 -0.002 0.000 1.003 379 S CB -0.216 62.983 63.200 -0.002 0.000 0.813 379 S HN 0.905 nan 8.310 nan 0.000 0.477 380 N N -0.344 118.354 118.700 -0.002 0.000 2.699 380 N HA 0.230 4.970 4.740 0.000 0.000 0.271 380 N C -2.986 172.522 175.510 -0.002 0.000 1.216 380 N CA -1.119 51.930 53.050 -0.002 0.000 0.844 380 N CB 1.309 39.794 38.487 -0.002 0.000 1.462 380 N HN -0.206 nan 8.380 nan 0.000 0.555 381 P HA 0.001 nan 4.420 nan 0.000 0.239 381 P C 0.408 177.707 177.300 -0.002 0.000 1.184 381 P CA 0.675 63.774 63.100 -0.002 0.000 0.760 381 P CB 0.188 31.886 31.700 -0.002 0.000 0.884 382 L N -2.754 118.467 121.223 -0.002 0.000 2.616 382 L HA 0.137 4.477 4.340 0.000 0.000 0.229 382 L C 0.975 177.844 176.870 -0.002 0.000 1.110 382 L CA -0.469 54.369 54.840 -0.002 0.000 0.884 382 L CB -0.202 41.856 42.059 -0.002 0.000 1.115 382 L HN 0.016 nan 8.230 nan 0.000 0.481 383 L N 0.953 122.175 121.223 -0.002 0.000 2.468 383 L HA -0.041 4.299 4.340 0.000 0.000 0.253 383 L C 1.556 178.425 176.870 -0.002 0.000 1.237 383 L CA 0.661 55.500 54.840 -0.002 0.000 0.823 383 L CB 0.271 42.329 42.059 -0.002 0.000 1.124 383 L HN 0.053 nan 8.230 nan 0.000 0.504 384 L N -0.476 120.746 121.223 -0.002 0.000 2.127 384 L HA -0.079 4.261 4.340 0.000 0.000 0.211 384 L C 1.461 178.330 176.870 -0.002 0.000 1.089 384 L CA 1.256 56.095 54.840 -0.002 0.000 0.757 384 L CB -1.669 40.389 42.059 -0.002 0.000 0.899 384 L HN 0.581 nan 8.230 nan 0.000 0.434 385 K N 0.000 120.399 120.400 -0.002 0.000 2.780 385 K HA 0.000 4.320 4.320 0.000 0.000 0.191 385 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 385 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543