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 1cef_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLPAPDDTG LQAVLHTALS QGAPGAMVRV DDNGTIHQLS EGVADRATGR DATA SEQUENCE AITTTDRFRV GSVTKSFSAV VLLQLVDEGK LDLDASVNTY LPGLLPDDRI DATA SEQUENCE TVRQVMSHRS GLYDYTNDMF AQTVPGFESV RNKVFSYQDL ITLSLKHGVT DATA SEQUENCE NAPGAAYSYS NTNFVVAGML IEKLTGHSVA TEYQNRIFTP LNLTDTFYVH DATA SEQUENCE PDTVIPGTHA NGYLTPDEAG GALVDSTEQT VSWAQSAGAV ISSTQDLDTF DATA SEQUENCE FSALMSGQLM SAAQLAQMQQ WTTVNSTQGY GLGLRRRDLS cGISVYGHTG DATA SEQUENCE TVQGYYTYAF ASKDGKRSVT ALANTSNNVN VLNTMARTLE SAFcGKP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 D N 1.072 121.491 120.400 0.033 0.000 2.350 2 D HA 0.448 5.091 4.640 0.006 0.000 0.249 2 D C -0.127 176.197 176.300 0.040 0.000 1.119 2 D CA 0.028 54.050 54.000 0.037 0.000 0.886 2 D CB 0.472 41.290 40.800 0.029 0.000 1.195 2 D HN 0.550 nan 8.370 nan 0.000 0.437 3 L N 1.655 122.909 121.223 0.052 0.000 2.439 3 L HA 0.329 4.673 4.340 0.006 0.000 0.261 3 L C -1.732 175.156 176.870 0.030 0.000 1.153 3 L CA -1.819 53.054 54.840 0.056 0.000 0.808 3 L CB 0.080 42.196 42.059 0.095 0.000 1.126 3 L HN 0.254 nan 8.230 nan 0.000 0.460 4 P HA 0.129 nan 4.420 nan 0.000 0.273 4 P C -0.846 176.445 177.300 -0.015 0.000 1.250 4 P CA -0.446 62.656 63.100 0.003 0.000 0.793 4 P CB 0.477 32.176 31.700 -0.001 0.000 1.011 5 A N 2.157 124.967 122.820 -0.016 0.000 2.425 5 A HA 0.376 4.699 4.320 0.006 0.000 0.249 5 A C -2.123 175.416 177.584 -0.074 0.000 1.084 5 A CA -0.983 51.038 52.037 -0.025 0.000 0.781 5 A CB -1.160 17.843 19.000 0.005 0.000 1.019 5 A HN 0.386 nan 8.150 nan 0.000 0.490 6 P HA 0.134 nan 4.420 nan 0.000 0.271 6 P C -0.832 176.387 177.300 -0.136 0.000 1.218 6 P CA 0.113 63.060 63.100 -0.255 0.000 0.780 6 P CB 0.561 31.908 31.700 -0.588 0.000 0.901 7 D N 1.822 122.155 120.400 -0.112 0.000 2.456 7 D HA 0.074 4.717 4.640 0.006 0.000 0.219 7 D C 0.273 176.552 176.300 -0.035 0.000 1.126 7 D CA -0.005 53.964 54.000 -0.052 0.000 0.890 7 D CB -0.011 40.760 40.800 -0.048 0.000 1.025 7 D HN 0.100 nan 8.370 nan 0.000 0.511 8 D N 1.614 122.023 120.400 0.015 0.000 2.144 8 D HA -0.108 4.536 4.640 0.006 0.000 0.200 8 D C 1.581 177.888 176.300 0.012 0.000 0.978 8 D CA 1.066 55.090 54.000 0.040 0.000 0.833 8 D CB 0.205 41.061 40.800 0.093 0.000 0.961 8 D HN 0.401 nan 8.370 nan 0.000 0.470 9 T N -0.476 114.079 114.554 0.002 0.000 2.777 9 T HA -0.057 4.296 4.350 0.006 0.000 0.266 9 T C 1.961 176.652 174.700 -0.015 0.000 1.040 9 T CA 1.382 63.477 62.100 -0.009 0.000 1.141 9 T CB -0.575 68.285 68.868 -0.013 0.000 0.868 9 T HN 0.247 nan 8.240 nan 0.000 0.444 10 G N 1.397 110.184 108.800 -0.020 0.000 2.440 10 G HA2 -0.158 3.805 3.960 0.006 0.000 0.218 10 G HA3 -0.158 3.805 3.960 0.006 0.000 0.218 10 G C 1.500 176.384 174.900 -0.026 0.000 1.154 10 G CA 0.557 45.641 45.100 -0.027 0.000 0.767 10 G HN 0.437 nan 8.290 nan 0.000 0.552 11 L N -0.093 121.113 121.223 -0.028 0.000 2.046 11 L HA -0.146 4.198 4.340 0.006 0.000 0.208 11 L C 3.005 179.874 176.870 -0.001 0.000 1.077 11 L CA 1.599 56.425 54.840 -0.024 0.000 0.747 11 L CB -0.429 41.614 42.059 -0.026 0.000 0.896 11 L HN 0.335 nan 8.230 nan 0.000 0.432 12 Q N 0.108 119.911 119.800 0.005 0.000 2.084 12 Q HA -0.251 4.093 4.340 0.006 0.000 0.202 12 Q C 2.279 178.300 176.000 0.035 0.000 0.978 12 Q CA 1.876 57.688 55.803 0.016 0.000 0.844 12 Q CB -0.076 28.660 28.738 -0.003 0.000 0.898 12 Q HN 0.526 nan 8.270 nan 0.000 0.426 13 A N 0.056 122.887 122.820 0.019 0.000 1.902 13 A HA -0.143 4.181 4.320 0.006 0.000 0.217 13 A C 2.225 179.843 177.584 0.056 0.000 1.181 13 A CA 1.578 53.639 52.037 0.040 0.000 0.623 13 A CB -0.771 18.235 19.000 0.010 0.000 0.818 13 A HN 0.314 nan 8.150 nan 0.000 0.443 14 V N 0.283 120.208 119.914 0.019 0.000 2.295 14 V HA -0.264 3.860 4.120 0.006 0.000 0.246 14 V C 2.574 178.680 176.094 0.020 0.000 1.049 14 V CA 1.988 64.289 62.300 0.001 0.000 1.024 14 V CB -0.739 31.064 31.823 -0.033 0.000 0.648 14 V HN 0.578 nan 8.190 nan 0.000 0.447 15 L N -0.722 120.523 121.223 0.037 0.000 2.046 15 L HA -0.206 4.137 4.340 0.006 0.000 0.208 15 L C 2.589 179.496 176.870 0.061 0.000 1.077 15 L CA 2.066 56.934 54.840 0.046 0.000 0.747 15 L CB -0.894 41.196 42.059 0.052 0.000 0.896 15 L HN 0.427 nan 8.230 nan 0.000 0.432 16 H N 0.123 119.190 119.070 -0.005 0.000 2.387 16 H HA -0.138 4.421 4.556 0.006 0.000 0.299 16 H C 2.199 177.523 175.328 -0.007 0.000 1.090 16 H CA 2.071 58.116 56.048 -0.006 0.000 1.332 16 H CB 0.005 29.762 29.762 -0.008 0.000 1.386 16 H HN 0.131 nan 8.280 nan 0.000 0.516 17 T N -0.106 114.447 114.554 -0.000 0.000 2.777 17 T HA -0.096 4.258 4.350 0.006 0.000 0.266 17 T C 2.249 176.912 174.700 -0.061 0.000 1.040 17 T CA 1.188 63.262 62.100 -0.043 0.000 1.141 17 T CB -0.632 68.236 68.868 -0.000 0.000 0.868 17 T HN 0.518 nan 8.240 nan 0.000 0.444 18 A N 1.042 123.842 122.820 -0.032 0.000 1.933 18 A HA 0.005 4.329 4.320 0.006 0.000 0.218 18 A C 2.200 179.761 177.584 -0.039 0.000 1.175 18 A CA 1.139 53.167 52.037 -0.014 0.000 0.628 18 A CB -0.764 18.248 19.000 0.020 0.000 0.814 18 A HN 0.349 nan 8.150 nan 0.000 0.444 19 L N 0.653 121.829 121.223 -0.080 0.000 2.046 19 L HA -0.155 4.188 4.340 0.006 0.000 0.208 19 L C 2.974 179.762 176.870 -0.137 0.000 1.077 19 L CA 2.328 57.103 54.840 -0.108 0.000 0.747 19 L CB -0.547 41.429 42.059 -0.139 0.000 0.896 19 L HN 0.564 nan 8.230 nan 0.000 0.432 20 S N -1.614 113.972 115.700 -0.191 0.000 2.442 20 S HA -0.213 4.261 4.470 0.006 0.000 0.236 20 S C 1.660 176.209 174.600 -0.084 0.000 1.007 20 S CA 0.838 58.946 58.200 -0.153 0.000 0.965 20 S CB -0.475 62.623 63.200 -0.169 0.000 0.773 20 S HN 0.588 nan 8.310 nan 0.000 0.504 21 Q N 0.486 120.248 119.800 -0.063 0.000 2.360 21 Q HA 0.361 4.705 4.340 0.006 0.000 0.202 21 Q C 1.329 177.315 176.000 -0.022 0.000 0.915 21 Q CA 0.338 56.122 55.803 -0.032 0.000 0.943 21 Q CB 0.417 29.147 28.738 -0.014 0.000 1.064 21 Q HN 0.786 nan 8.270 nan 0.000 0.511 22 G N 0.291 109.069 108.800 -0.036 0.000 2.421 22 G HA2 -0.172 3.792 3.960 0.006 0.000 0.188 22 G HA3 -0.172 3.792 3.960 0.006 0.000 0.188 22 G C 0.160 175.037 174.900 -0.038 0.000 1.001 22 G CA -0.314 44.764 45.100 -0.036 0.000 0.693 22 G HN 0.402 nan 8.290 nan 0.000 0.479 23 A N 1.158 123.967 122.820 -0.020 0.000 2.451 23 A HA 0.674 4.998 4.320 0.006 0.000 0.266 23 A C -0.428 177.135 177.584 -0.036 0.000 1.119 23 A CA -0.188 51.844 52.037 -0.009 0.000 0.786 23 A CB 0.646 19.663 19.000 0.028 0.000 1.061 23 A HN 0.098 nan 8.150 nan 0.000 0.503 24 P HA 0.020 nan 4.420 nan 0.000 0.217 24 P C 0.805 178.088 177.300 -0.027 0.000 1.150 24 P CA 1.696 64.747 63.100 -0.081 0.000 0.832 24 P CB 0.277 31.887 31.700 -0.149 0.000 0.787 25 G N -2.055 106.752 108.800 0.012 0.000 2.672 25 G HA2 0.702 4.666 3.960 0.006 0.000 0.292 25 G HA3 0.702 4.666 3.960 0.006 0.000 0.292 25 G C -1.924 172.996 174.900 0.033 0.000 1.375 25 G CA -0.269 44.848 45.100 0.028 0.000 0.890 25 G HN 0.155 nan 8.290 nan 0.000 0.476 26 A N -0.098 122.743 122.820 0.034 0.000 2.577 26 A HA 0.832 5.156 4.320 0.006 0.000 0.297 26 A C -0.777 176.827 177.584 0.033 0.000 1.060 26 A CA -0.276 51.781 52.037 0.034 0.000 0.697 26 A CB 1.537 20.559 19.000 0.037 0.000 1.281 26 A HN 1.976 nan 8.150 nan 0.000 0.402 27 M N 0.461 120.076 119.600 0.024 0.000 2.644 27 M HA 0.887 5.371 4.480 0.006 0.000 0.273 27 M C -1.245 175.075 176.300 0.034 0.000 1.253 27 M CA -0.931 54.388 55.300 0.032 0.000 0.852 27 M CB 1.650 34.273 32.600 0.040 0.000 1.708 27 M HN 1.475 nan 8.290 nan 0.000 0.471 28 V N 0.354 120.296 119.914 0.048 0.000 2.969 28 V HA 0.810 4.934 4.120 0.006 0.000 0.304 28 V C -1.839 174.298 176.094 0.071 0.000 1.192 28 V CA -0.366 61.968 62.300 0.056 0.000 0.962 28 V CB 2.461 34.304 31.823 0.032 0.000 1.045 28 V HN 1.054 nan 8.190 nan 0.000 0.428 29 R N 4.361 124.914 120.500 0.089 0.000 2.561 29 R HA 0.839 5.182 4.340 0.006 0.000 0.297 29 R C -2.181 174.166 176.300 0.079 0.000 0.969 29 R CA -0.454 55.705 56.100 0.098 0.000 0.879 29 R CB 2.258 32.631 30.300 0.122 0.000 1.178 29 R HN 0.580 nan 8.270 nan 0.000 0.445 30 V N 3.839 123.797 119.914 0.073 0.000 2.444 30 V HA 0.276 4.399 4.120 0.006 0.000 0.294 30 V C -0.689 175.451 176.094 0.077 0.000 1.022 30 V CA -0.774 61.526 62.300 0.002 0.000 0.850 30 V CB 1.770 33.486 31.823 -0.179 0.000 0.992 30 V HN 0.768 nan 8.190 nan 0.000 0.426 31 D N 3.469 123.908 120.400 0.064 0.000 2.467 31 D HA 0.186 4.829 4.640 0.006 0.000 0.220 31 D C -0.698 175.641 176.300 0.066 0.000 1.103 31 D CA -0.101 53.952 54.000 0.088 0.000 0.886 31 D CB 1.616 42.475 40.800 0.099 0.000 1.025 31 D HN 0.556 nan 8.370 nan 0.000 0.514 32 D N 2.243 122.691 120.400 0.081 0.000 2.524 32 D HA 0.010 4.654 4.640 0.006 0.000 0.222 32 D C 0.497 176.839 176.300 0.069 0.000 1.142 32 D CA -0.319 53.713 54.000 0.052 0.000 0.973 32 D CB -0.476 40.350 40.800 0.043 0.000 1.025 32 D HN 0.380 nan 8.370 nan 0.000 0.519 33 N N 3.115 121.854 118.700 0.065 0.000 2.699 33 N HA -0.299 4.444 4.740 0.006 0.000 0.256 33 N C 0.809 176.352 175.510 0.054 0.000 0.993 33 N CA 0.734 53.820 53.050 0.059 0.000 0.759 33 N CB -0.793 37.727 38.487 0.054 0.000 0.906 33 N HN 0.735 nan 8.380 nan 0.000 0.541 34 G N -1.344 107.490 108.800 0.056 0.000 2.194 34 G HA2 -0.240 3.724 3.960 0.006 0.000 0.236 34 G HA3 -0.240 3.724 3.960 0.006 0.000 0.236 34 G C 0.050 174.976 174.900 0.043 0.000 0.987 34 G CA 0.451 45.578 45.100 0.046 0.000 0.635 34 G HN 0.501 nan 8.290 nan 0.000 0.520 35 T N 2.536 117.125 114.554 0.059 0.000 2.786 35 T HA 0.641 4.994 4.350 0.006 0.000 0.283 35 T C 0.116 174.867 174.700 0.085 0.000 0.992 35 T CA -0.502 61.625 62.100 0.044 0.000 0.954 35 T CB 1.683 70.579 68.868 0.048 0.000 0.934 35 T HN 0.234 nan 8.240 nan 0.000 0.440 36 I N 3.437 124.022 120.570 0.026 0.000 2.440 36 I HA 0.322 4.496 4.170 0.006 0.000 0.294 36 I C 0.564 176.659 176.117 -0.037 0.000 0.995 36 I CA -0.636 60.698 61.300 0.057 0.000 1.306 36 I CB 0.578 38.597 38.000 0.032 0.000 1.407 36 I HN 0.614 nan 8.210 nan 0.000 0.501 37 H N 5.449 124.520 119.070 0.000 0.000 2.609 37 H HA 0.434 4.993 4.556 0.006 0.000 0.344 37 H C -0.699 174.633 175.328 0.006 0.000 1.040 37 H CA -0.666 55.378 56.048 -0.006 0.000 1.216 37 H CB 2.280 32.026 29.762 -0.027 0.000 1.529 37 H HN 0.532 nan 8.280 nan 0.000 0.519 38 Q N 3.033 122.887 119.800 0.090 0.000 2.271 38 Q HA 0.600 4.943 4.340 0.006 0.000 0.268 38 Q C -1.855 174.178 176.000 0.055 0.000 1.021 38 Q CA -0.957 54.890 55.803 0.072 0.000 0.802 38 Q CB 2.436 31.209 28.738 0.059 0.000 1.282 38 Q HN 0.365 nan 8.270 nan 0.000 0.431 39 L N 1.507 122.763 121.223 0.056 0.000 2.424 39 L HA 0.793 5.136 4.340 0.006 0.000 0.258 39 L C -0.875 176.022 176.870 0.046 0.000 0.995 39 L CA -0.285 54.582 54.840 0.045 0.000 0.821 39 L CB 2.622 44.706 42.059 0.041 0.000 1.383 39 L HN 0.974 nan 8.230 nan 0.000 0.410 40 S N 0.061 115.787 115.700 0.043 0.000 2.547 40 S HA 0.814 5.288 4.470 0.006 0.000 0.270 40 S C -1.337 173.289 174.600 0.044 0.000 1.150 40 S CA -0.838 57.388 58.200 0.044 0.000 0.850 40 S CB 2.362 65.590 63.200 0.048 0.000 1.118 40 S HN 0.674 nan 8.310 nan 0.000 0.461 41 E N 0.079 120.306 120.200 0.046 0.000 2.372 41 E HA 0.569 4.922 4.350 0.006 0.000 0.279 41 E C -0.080 176.543 176.600 0.038 0.000 0.946 41 E CA -0.036 56.394 56.400 0.050 0.000 0.769 41 E CB 1.593 31.338 29.700 0.076 0.000 1.230 41 E HN 1.683 nan 8.360 nan 0.000 0.442 42 G N 0.476 109.294 108.800 0.030 0.000 2.582 42 G HA2 -0.096 3.867 3.960 0.006 0.000 0.222 42 G HA3 -0.096 3.867 3.960 0.006 0.000 0.222 42 G C -0.770 174.141 174.900 0.017 0.000 1.311 42 G CA -0.487 44.621 45.100 0.014 0.000 0.915 42 G HN 1.063 nan 8.290 nan 0.000 0.528 43 V N -2.675 117.244 119.914 0.008 0.000 2.732 43 V HA 0.895 5.018 4.120 0.006 0.000 0.310 43 V C 1.194 177.322 176.094 0.057 0.000 1.053 43 V CA 0.485 62.796 62.300 0.018 0.000 0.957 43 V CB 1.104 32.920 31.823 -0.011 0.000 1.018 43 V HN 2.540 nan 8.190 nan 0.000 0.452 44 A N 1.559 124.424 122.820 0.075 0.000 2.030 44 A HA 0.218 4.542 4.320 0.006 0.000 0.215 44 A C 0.877 178.568 177.584 0.178 0.000 1.164 44 A CA 1.104 53.212 52.037 0.119 0.000 0.697 44 A CB -0.189 18.862 19.000 0.085 0.000 0.827 44 A HN 0.930 nan 8.150 nan 0.000 0.457 45 D N -0.474 120.006 120.400 0.134 0.000 2.421 45 D HA 0.158 4.802 4.640 0.006 0.000 0.254 45 D C 1.018 177.360 176.300 0.070 0.000 1.238 45 D CA -0.487 53.619 54.000 0.177 0.000 0.919 45 D CB 0.750 41.607 40.800 0.096 0.000 1.152 45 D HN 0.365 nan 8.370 nan 0.000 0.552 46 R N 2.455 122.930 120.500 -0.042 0.000 2.293 46 R HA -0.024 4.320 4.340 0.006 0.000 0.219 46 R C 1.027 177.265 176.300 -0.104 0.000 1.091 46 R CA 1.203 57.190 56.100 -0.188 0.000 1.004 46 R CB -0.012 29.992 30.300 -0.494 0.000 0.865 46 R HN 0.202 nan 8.270 nan 0.000 0.469 47 A N 1.473 124.277 122.820 -0.027 0.000 1.871 47 A HA -0.059 4.265 4.320 0.006 0.000 0.211 47 A C 2.288 179.872 177.584 0.001 0.000 1.207 47 A CA 1.162 53.195 52.037 -0.006 0.000 0.620 47 A CB -0.593 18.427 19.000 0.033 0.000 0.860 47 A HN 0.520 nan 8.150 nan 0.000 0.450 48 T N -4.236 110.327 114.554 0.015 0.000 2.985 48 T HA 0.351 4.705 4.350 0.006 0.000 0.266 48 T C 1.513 176.215 174.700 0.002 0.000 1.076 48 T CA 1.451 63.556 62.100 0.010 0.000 1.135 48 T CB -0.051 68.825 68.868 0.014 0.000 0.890 48 T HN 1.740 nan 8.240 nan 0.000 0.480 49 G N 1.565 110.365 108.800 0.000 0.000 2.176 49 G HA2 -0.254 3.709 3.960 0.006 0.000 0.232 49 G HA3 -0.254 3.709 3.960 0.006 0.000 0.232 49 G C 0.141 175.042 174.900 0.003 0.000 0.986 49 G CA 0.007 45.105 45.100 -0.005 0.000 0.643 49 G HN 0.859 nan 8.290 nan 0.000 0.522 50 R N 0.975 121.480 120.500 0.010 0.000 2.538 50 R HA 0.504 4.847 4.340 0.006 0.000 0.282 50 R C 0.959 177.270 176.300 0.019 0.000 1.009 50 R CA 0.474 56.581 56.100 0.012 0.000 1.063 50 R CB 0.177 30.482 30.300 0.007 0.000 0.945 50 R HN 0.777 nan 8.270 nan 0.000 0.414 51 A N 5.434 128.266 122.820 0.019 0.000 2.407 51 A HA 0.162 4.485 4.320 0.006 0.000 0.248 51 A C 0.275 177.881 177.584 0.037 0.000 1.082 51 A CA -0.461 51.591 52.037 0.025 0.000 0.785 51 A CB 0.293 19.306 19.000 0.023 0.000 1.020 51 A HN 0.872 nan 8.150 nan 0.000 0.489 52 I N 1.452 122.049 120.570 0.045 0.000 2.662 52 I HA 0.464 4.638 4.170 0.006 0.000 0.291 52 I C 0.687 176.839 176.117 0.058 0.000 1.046 52 I CA 0.434 61.771 61.300 0.061 0.000 1.361 52 I CB 1.291 39.331 38.000 0.066 0.000 1.429 52 I HN 0.898 nan 8.210 nan 0.000 0.558 53 T N 0.403 115.000 114.554 0.071 0.000 2.841 53 T HA 0.229 4.583 4.350 0.006 0.000 0.296 53 T C 0.625 175.380 174.700 0.091 0.000 1.166 53 T CA -0.025 62.117 62.100 0.069 0.000 1.007 53 T CB 1.455 70.360 68.868 0.061 0.000 1.253 53 T HN 0.659 nan 8.240 nan 0.000 0.511 54 T N -1.959 112.648 114.554 0.089 0.000 3.113 54 T HA 0.012 4.365 4.350 0.006 0.000 0.263 54 T C 1.630 176.414 174.700 0.140 0.000 1.143 54 T CA 1.187 63.355 62.100 0.113 0.000 1.090 54 T CB -1.013 67.914 68.868 0.098 0.000 0.922 54 T HN 0.908 nan 8.240 nan 0.000 0.521 55 T N -1.908 112.718 114.554 0.119 0.000 3.060 55 T HA 0.163 4.517 4.350 0.006 0.000 0.249 55 T C 0.150 174.933 174.700 0.137 0.000 1.079 55 T CA -0.491 61.678 62.100 0.115 0.000 1.013 55 T CB -0.230 68.686 68.868 0.081 0.000 0.975 55 T HN 0.159 nan 8.240 nan 0.000 0.518 56 D N 2.368 122.868 120.400 0.167 0.000 2.414 56 D HA 0.333 4.977 4.640 0.006 0.000 0.242 56 D C 0.262 176.736 176.300 0.290 0.000 1.129 56 D CA 0.087 54.207 54.000 0.199 0.000 0.885 56 D CB 0.717 41.639 40.800 0.204 0.000 1.198 56 D HN 0.212 nan 8.370 nan 0.000 0.437 57 R N 0.952 121.585 120.500 0.223 0.000 2.500 57 R HA 0.612 4.956 4.340 0.006 0.000 0.275 57 R C -0.483 175.934 176.300 0.194 0.000 1.051 57 R CA -0.383 55.779 56.100 0.104 0.000 1.088 57 R CB 0.599 30.915 30.300 0.027 0.000 1.063 57 R HN 0.464 nan 8.270 nan 0.000 0.511 58 F N -2.377 117.519 119.950 -0.091 0.000 2.779 58 F HA 0.540 5.071 4.527 0.007 0.000 0.316 58 F C -1.021 174.501 175.800 -0.464 0.000 1.164 58 F CA -1.487 56.318 58.000 -0.326 0.000 0.924 58 F CB 1.133 40.007 39.000 -0.209 0.000 1.348 58 F HN 0.142 nan 8.300 nan 0.000 0.467 59 R N 1.249 121.349 120.500 -0.668 0.000 2.221 59 R HA 0.473 4.817 4.340 0.006 0.000 0.327 59 R C 0.694 176.925 176.300 -0.116 0.000 1.033 59 R CA -0.231 55.610 56.100 -0.431 0.000 0.887 59 R CB 1.753 31.798 30.300 -0.425 0.000 1.057 59 R HN 0.775 nan 8.270 nan 0.000 0.455 60 V N 0.993 120.874 119.914 -0.055 0.000 3.623 60 V HA 0.177 4.300 4.120 0.006 0.000 0.271 60 V C 1.167 177.340 176.094 0.131 0.000 1.248 60 V CA 0.784 63.159 62.300 0.126 0.000 1.156 60 V CB -0.931 30.947 31.823 0.092 0.000 0.870 60 V HN 1.044 nan 8.190 nan 0.000 0.453 61 G N 1.265 110.111 108.800 0.077 0.000 2.614 61 G HA2 -0.401 3.563 3.960 0.006 0.000 0.303 61 G HA3 -0.401 3.563 3.960 0.006 0.000 0.303 61 G C 0.970 175.939 174.900 0.114 0.000 1.270 61 G CA 0.794 45.961 45.100 0.112 0.000 0.988 61 G HN 0.724 nan 8.290 nan 0.000 0.551 62 S N -0.317 115.483 115.700 0.168 0.000 2.488 62 S HA -0.070 4.403 4.470 0.006 0.000 0.246 62 S C 2.413 177.020 174.600 0.011 0.000 0.992 62 S CA 1.484 59.786 58.200 0.170 0.000 0.963 62 S CB -0.273 63.123 63.200 0.327 0.000 0.754 62 S HN 0.753 nan 8.310 nan 0.000 0.519 63 V N 1.438 121.413 119.914 0.102 0.000 2.720 63 V HA -0.162 3.962 4.120 0.006 0.000 0.256 63 V C 2.303 178.451 176.094 0.089 0.000 1.082 63 V CA 1.785 64.149 62.300 0.106 0.000 1.101 63 V CB -1.218 30.779 31.823 0.289 0.000 0.693 63 V HN 0.514 nan 8.190 nan 0.000 0.479 64 T N -0.358 114.258 114.554 0.103 0.000 2.822 64 T HA -0.253 4.101 4.350 0.006 0.000 0.270 64 T C 1.863 176.618 174.700 0.091 0.000 1.064 64 T CA 1.393 63.579 62.100 0.144 0.000 1.131 64 T CB -0.244 68.671 68.868 0.077 0.000 0.858 64 T HN 0.532 nan 8.240 nan 0.000 0.483 65 K N 0.843 121.153 120.400 -0.150 0.000 2.209 65 K HA -0.014 4.309 4.320 0.006 0.000 0.204 65 K C 2.621 179.121 176.600 -0.167 0.000 1.048 65 K CA 1.144 57.200 56.287 -0.386 0.000 0.940 65 K CB -0.071 31.882 32.500 -0.911 0.000 0.729 65 K HN 0.203 nan 8.250 nan 0.000 0.451 66 S N 0.516 116.154 115.700 -0.104 0.000 2.406 66 S HA -0.036 4.438 4.470 0.006 0.000 0.228 66 S C 1.583 176.213 174.600 0.049 0.000 1.020 66 S CA 0.904 59.134 58.200 0.051 0.000 0.965 66 S CB -0.189 63.137 63.200 0.211 0.000 0.798 66 S HN 0.173 nan 8.310 nan 0.000 0.488 67 F N 2.183 122.109 119.950 -0.040 0.000 2.102 67 F HA -0.085 4.445 4.527 0.006 0.000 0.298 67 F C 2.790 178.712 175.800 0.203 0.000 1.105 67 F CA 1.066 59.005 58.000 -0.101 0.000 1.239 67 F CB -0.829 37.898 39.000 -0.456 0.000 0.991 67 F HN 0.086 nan 8.300 nan 0.000 0.474 68 S N -0.039 115.931 115.700 0.450 0.000 2.368 68 S HA -0.195 4.279 4.470 0.006 0.000 0.225 68 S C 2.342 177.128 174.600 0.310 0.000 1.030 68 S CA 1.068 59.520 58.200 0.420 0.000 0.999 68 S CB -0.771 62.721 63.200 0.486 0.000 0.844 68 S HN 0.368 nan 8.310 nan 0.000 0.459 69 A N 1.039 124.066 122.820 0.346 0.000 1.902 69 A HA -0.046 4.277 4.320 0.006 0.000 0.217 69 A C 2.336 180.017 177.584 0.162 0.000 1.181 69 A CA 1.431 53.637 52.037 0.282 0.000 0.623 69 A CB -0.901 18.282 19.000 0.304 0.000 0.818 69 A HN 0.338 nan 8.150 nan 0.000 0.443 70 V N -0.319 119.698 119.914 0.172 0.000 2.343 70 V HA -0.237 3.887 4.120 0.006 0.000 0.247 70 V C 2.600 178.751 176.094 0.094 0.000 1.051 70 V CA 2.025 64.402 62.300 0.129 0.000 1.036 70 V CB -0.638 31.302 31.823 0.195 0.000 0.654 70 V HN 0.393 nan 8.190 nan 0.000 0.451 71 V N -0.307 119.673 119.914 0.110 0.000 2.295 71 V HA -0.267 3.856 4.120 0.006 0.000 0.246 71 V C 2.293 178.377 176.094 -0.016 0.000 1.049 71 V CA 2.045 64.363 62.300 0.031 0.000 1.024 71 V CB -0.558 31.255 31.823 -0.017 0.000 0.648 71 V HN 0.438 nan 8.190 nan 0.000 0.447 72 L N -0.769 120.447 121.223 -0.011 0.000 2.046 72 L HA -0.186 4.158 4.340 0.006 0.000 0.208 72 L C 2.393 179.233 176.870 -0.050 0.000 1.077 72 L CA 1.486 56.291 54.840 -0.058 0.000 0.747 72 L CB -0.489 41.534 42.059 -0.060 0.000 0.896 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 L N -0.944 120.270 121.223 -0.015 0.000 2.141 73 L HA -0.208 4.136 4.340 0.006 0.000 0.209 73 L C 2.624 179.477 176.870 -0.029 0.000 1.094 73 L CA 1.061 55.888 54.840 -0.021 0.000 0.763 73 L CB -0.396 41.659 42.059 -0.007 0.000 0.908 73 L HN 0.369 nan 8.230 nan 0.000 0.437 74 Q N -0.246 119.541 119.800 -0.023 0.000 2.123 74 Q HA -0.132 4.211 4.340 0.006 0.000 0.199 74 Q C 2.363 178.337 176.000 -0.043 0.000 0.966 74 Q CA 1.041 56.829 55.803 -0.026 0.000 0.845 74 Q CB 0.021 28.750 28.738 -0.015 0.000 0.907 74 Q HN 0.539 nan 8.270 nan 0.000 0.439 75 L N -0.068 121.118 121.223 -0.061 0.000 2.141 75 L HA -0.151 4.193 4.340 0.006 0.000 0.209 75 L C 2.256 179.077 176.870 -0.081 0.000 1.094 75 L CA 0.692 55.481 54.840 -0.085 0.000 0.763 75 L CB -0.383 41.601 42.059 -0.126 0.000 0.908 75 L HN 0.117 nan 8.230 nan 0.000 0.437 76 V N -0.471 119.400 119.914 -0.071 0.000 2.358 76 V HA -0.252 3.871 4.120 0.006 0.000 0.246 76 V C 2.090 178.160 176.094 -0.041 0.000 1.047 76 V CA 1.694 63.960 62.300 -0.057 0.000 1.035 76 V CB -0.426 31.369 31.823 -0.048 0.000 0.658 76 V HN 0.377 nan 8.190 nan 0.000 0.452 77 D N 0.134 120.511 120.400 -0.038 0.000 2.149 77 D HA -0.162 4.482 4.640 0.006 0.000 0.198 77 D C 2.152 178.435 176.300 -0.028 0.000 0.990 77 D CA 1.206 55.188 54.000 -0.030 0.000 0.839 77 D CB -0.100 40.683 40.800 -0.028 0.000 0.948 77 D HN 0.556 nan 8.370 nan 0.000 0.460 78 E N -0.867 119.312 120.200 -0.034 0.000 2.481 78 E HA 0.160 4.513 4.350 0.006 0.000 0.195 78 E C 1.228 177.810 176.600 -0.030 0.000 1.047 78 E CA 0.442 56.823 56.400 -0.032 0.000 0.867 78 E CB 0.308 29.986 29.700 -0.037 0.000 0.858 78 E HN 0.287 nan 8.360 nan 0.000 0.513 79 G N 1.523 110.304 108.800 -0.031 0.000 2.157 79 G HA2 -0.335 3.628 3.960 0.006 0.000 0.248 79 G HA3 -0.335 3.628 3.960 0.006 0.000 0.248 79 G C 0.829 175.715 174.900 -0.024 0.000 0.979 79 G CA 0.565 45.651 45.100 -0.022 0.000 0.650 79 G HN 0.241 nan 8.290 nan 0.000 0.529 80 K N -1.222 119.148 120.400 -0.050 0.000 2.361 80 K HA 0.485 4.808 4.320 0.006 0.000 0.196 80 K C 0.518 177.045 176.600 -0.122 0.000 1.039 80 K CA 0.504 56.748 56.287 -0.072 0.000 1.001 80 K CB 0.554 32.994 32.500 -0.101 0.000 0.795 80 K HN 0.385 nan 8.250 nan 0.000 0.495 81 L N 0.311 121.460 121.223 -0.124 0.000 2.445 81 L HA 0.364 4.708 4.340 0.006 0.000 0.262 81 L C -2.031 174.816 176.870 -0.039 0.000 0.974 81 L CA -0.560 54.163 54.840 -0.194 0.000 0.822 81 L CB 2.191 44.074 42.059 -0.294 0.000 1.339 81 L HN -0.168 nan 8.230 nan 0.000 0.409 82 D N 4.167 124.616 120.400 0.082 0.000 2.425 82 D HA 0.272 4.916 4.640 0.006 0.000 0.240 82 D C 1.032 177.378 176.300 0.076 0.000 1.080 82 D CA -0.322 53.729 54.000 0.084 0.000 0.836 82 D CB 1.614 42.483 40.800 0.116 0.000 1.125 82 D HN 0.690 nan 8.370 nan 0.000 0.525 83 L N 2.255 123.491 121.223 0.022 0.000 2.187 83 L HA -0.140 4.203 4.340 0.006 0.000 0.213 83 L C 1.087 177.973 176.870 0.026 0.000 1.100 83 L CA 1.035 55.881 54.840 0.011 0.000 0.765 83 L CB -0.043 42.011 42.059 -0.008 0.000 0.904 83 L HN 0.379 nan 8.230 nan 0.000 0.437 84 D N 0.038 120.456 120.400 0.030 0.000 2.340 84 D HA 0.185 4.828 4.640 0.006 0.000 0.217 84 D C 0.751 177.064 176.300 0.022 0.000 1.081 84 D CA 0.157 54.170 54.000 0.021 0.000 0.842 84 D CB 0.445 41.252 40.800 0.010 0.000 0.934 84 D HN 0.178 nan 8.370 nan 0.000 0.511 85 A N 0.619 123.470 122.820 0.051 0.000 2.302 85 A HA 0.351 4.674 4.320 0.006 0.000 0.285 85 A C 0.574 178.162 177.584 0.008 0.000 1.105 85 A CA -0.329 51.716 52.037 0.013 0.000 0.816 85 A CB 0.939 19.955 19.000 0.028 0.000 1.067 85 A HN 0.054 nan 8.150 nan 0.000 0.489 86 S N 0.727 116.388 115.700 -0.064 0.000 2.562 86 S HA 0.150 4.624 4.470 0.006 0.000 0.281 86 S C 1.241 175.820 174.600 -0.036 0.000 1.333 86 S CA -0.289 57.880 58.200 -0.051 0.000 1.052 86 S CB 0.480 63.635 63.200 -0.074 0.000 0.884 86 S HN 0.703 nan 8.310 nan 0.000 0.506 87 V N 4.886 124.809 119.914 0.014 0.000 2.490 87 V HA -0.116 4.007 4.120 0.006 0.000 0.250 87 V C 2.142 178.249 176.094 0.022 0.000 1.061 87 V CA 1.848 64.182 62.300 0.057 0.000 1.064 87 V CB -0.840 30.992 31.823 0.016 0.000 0.670 87 V HN 0.784 nan 8.190 nan 0.000 0.461 88 N N -0.270 118.414 118.700 -0.027 0.000 2.453 88 N HA -0.105 4.639 4.740 0.006 0.000 0.183 88 N C 1.821 177.276 175.510 -0.093 0.000 1.041 88 N CA 1.344 54.368 53.050 -0.043 0.000 0.900 88 N CB -0.249 38.215 38.487 -0.039 0.000 0.961 88 N HN 0.424 nan 8.380 nan 0.000 0.443 89 T N -0.396 114.045 114.554 -0.189 0.000 2.821 89 T HA -0.064 4.289 4.350 0.006 0.000 0.267 89 T C 1.162 175.636 174.700 -0.377 0.000 1.046 89 T CA 1.052 62.945 62.100 -0.346 0.000 1.139 89 T CB -0.130 68.399 68.868 -0.566 0.000 0.871 89 T HN 0.280 nan 8.240 nan 0.000 0.454 90 Y N 0.166 120.438 120.300 -0.047 0.000 2.503 90 Y HA 0.425 4.979 4.550 0.006 0.000 0.278 90 Y C 0.832 176.699 175.900 -0.054 0.000 1.111 90 Y CA 0.031 58.099 58.100 -0.055 0.000 1.270 90 Y CB 0.244 38.663 38.460 -0.068 0.000 1.063 90 Y HN 0.053 nan 8.280 nan 0.000 0.548 91 L N 3.015 124.282 121.223 0.074 0.000 2.481 91 L HA 0.343 4.686 4.340 0.006 0.000 0.255 91 L C -2.643 174.229 176.870 0.003 0.000 1.192 91 L CA -1.956 52.902 54.840 0.030 0.000 0.924 91 L CB 1.312 43.384 42.059 0.021 0.000 1.179 91 L HN -0.204 nan 8.230 nan 0.000 0.491 92 P HA -0.028 nan 4.420 nan 0.000 0.264 92 P C 0.963 178.258 177.300 -0.008 0.000 1.183 92 P CA 0.938 64.028 63.100 -0.018 0.000 0.763 92 P CB 0.999 32.688 31.700 -0.020 0.000 0.807 93 G N 1.913 110.707 108.800 -0.010 0.000 2.187 93 G HA2 -0.316 3.648 3.960 0.006 0.000 0.261 93 G HA3 -0.316 3.648 3.960 0.006 0.000 0.261 93 G C 0.527 175.429 174.900 0.003 0.000 1.000 93 G CA 0.414 45.512 45.100 -0.004 0.000 0.718 93 G HN 0.549 nan 8.290 nan 0.000 0.519 94 L N -0.684 120.541 121.223 0.004 0.000 2.049 94 L HA 0.472 4.815 4.340 0.006 0.000 0.203 94 L C 1.534 178.413 176.870 0.015 0.000 1.074 94 L CA 1.415 56.261 54.840 0.011 0.000 0.749 94 L CB -0.034 42.030 42.059 0.009 0.000 0.907 94 L HN 0.334 nan 8.230 nan 0.000 0.439 95 L N 0.733 121.963 121.223 0.011 0.000 2.334 95 L HA 0.334 4.677 4.340 0.006 0.000 0.275 95 L C -1.371 175.506 176.870 0.012 0.000 1.036 95 L CA -1.585 53.265 54.840 0.016 0.000 0.807 95 L CB 0.914 42.981 42.059 0.014 0.000 1.231 95 L HN -0.004 nan 8.230 nan 0.000 0.438 96 P HA -0.025 nan 4.420 nan 0.000 0.242 96 P C -0.401 176.905 177.300 0.009 0.000 1.197 96 P CA 0.700 63.808 63.100 0.013 0.000 0.765 96 P CB 0.362 32.073 31.700 0.018 0.000 0.936 97 D N -0.144 120.261 120.400 0.009 0.000 2.863 97 D HA 0.106 4.749 4.640 0.006 0.000 0.245 97 D C 0.284 176.583 176.300 -0.001 0.000 1.211 97 D CA -0.385 53.618 54.000 0.005 0.000 0.888 97 D CB 1.380 42.187 40.800 0.011 0.000 1.483 97 D HN -0.330 nan 8.370 nan 0.000 0.533 98 D N 2.076 122.471 120.400 -0.008 0.000 2.317 98 D HA -0.014 4.630 4.640 0.006 0.000 0.211 98 D C 1.464 177.754 176.300 -0.016 0.000 0.966 98 D CA 0.421 54.410 54.000 -0.018 0.000 0.876 98 D CB 0.390 41.176 40.800 -0.024 0.000 0.927 98 D HN 0.377 nan 8.370 nan 0.000 0.519 99 R N 0.145 120.641 120.500 -0.008 0.000 2.276 99 R HA 0.130 4.474 4.340 0.006 0.000 0.203 99 R C 0.692 176.992 176.300 -0.001 0.000 1.017 99 R CA 0.116 56.214 56.100 -0.004 0.000 1.010 99 R CB 0.260 30.561 30.300 0.001 0.000 0.900 99 R HN 0.154 nan 8.270 nan 0.000 0.469 100 I N 2.375 122.945 120.570 -0.000 0.000 2.436 100 I HA -0.023 4.151 4.170 0.006 0.000 0.289 100 I C 0.948 177.063 176.117 -0.003 0.000 1.083 100 I CA 0.004 61.304 61.300 0.001 0.000 1.372 100 I CB 0.904 38.906 38.000 0.003 0.000 1.408 100 I HN 0.098 nan 8.210 nan 0.000 0.516 101 T N 2.303 116.856 114.554 -0.001 0.000 2.897 101 T HA 0.299 4.652 4.350 0.006 0.000 0.278 101 T C 1.187 175.883 174.700 -0.006 0.000 0.981 101 T CA -0.860 61.242 62.100 0.004 0.000 0.973 101 T CB 1.866 70.739 68.868 0.008 0.000 1.092 101 T HN 0.230 nan 8.240 nan 0.000 0.543 102 V N 0.868 120.787 119.914 0.009 0.000 2.407 102 V HA -0.091 4.033 4.120 0.006 0.000 0.248 102 V C 2.991 179.050 176.094 -0.058 0.000 1.055 102 V CA 2.003 64.284 62.300 -0.032 0.000 1.049 102 V CB -1.026 30.789 31.823 -0.014 0.000 0.662 102 V HN 0.915 nan 8.190 nan 0.000 0.455 103 R N -0.157 120.328 120.500 -0.024 0.000 2.096 103 R HA -0.207 4.137 4.340 0.006 0.000 0.235 103 R C 2.357 178.651 176.300 -0.011 0.000 1.127 103 R CA 1.776 57.867 56.100 -0.015 0.000 0.968 103 R CB -0.135 30.167 30.300 0.003 0.000 0.861 103 R HN 0.615 nan 8.270 nan 0.000 0.440 104 Q N -0.546 119.247 119.800 -0.013 0.000 2.119 104 Q HA -0.089 4.255 4.340 0.006 0.000 0.201 104 Q C 2.126 178.095 176.000 -0.051 0.000 0.972 104 Q CA 1.405 57.205 55.803 -0.006 0.000 0.847 104 Q CB 0.166 28.906 28.738 0.004 0.000 0.903 104 Q HN 0.187 nan 8.270 nan 0.000 0.433 105 V N 0.804 120.656 119.914 -0.103 0.000 2.427 105 V HA -0.233 3.891 4.120 0.006 0.000 0.248 105 V C 2.056 177.947 176.094 -0.339 0.000 1.051 105 V CA 1.566 63.750 62.300 -0.194 0.000 1.048 105 V CB -0.329 31.367 31.823 -0.212 0.000 0.666 105 V HN 0.423 nan 8.190 nan 0.000 0.456 106 M N 0.302 119.741 119.600 -0.268 0.000 2.394 106 M HA -0.060 4.423 4.480 0.006 0.000 0.264 106 M C 1.785 178.132 176.300 0.078 0.000 1.073 106 M CA 1.652 56.839 55.300 -0.188 0.000 1.111 106 M CB -0.223 32.343 32.600 -0.057 0.000 1.401 106 M HN 0.521 nan 8.290 nan 0.000 0.448 107 S N -2.188 113.534 115.700 0.036 0.000 2.568 107 S HA 0.102 4.575 4.470 0.006 0.000 0.232 107 S C 0.159 174.829 174.600 0.117 0.000 0.975 107 S CA -0.517 57.806 58.200 0.205 0.000 0.949 107 S CB -0.340 63.006 63.200 0.243 0.000 0.829 107 S HN 0.496 nan 8.310 nan 0.000 0.479 108 H N 1.103 120.164 119.070 -0.016 0.000 2.770 108 H HA -0.100 4.460 4.556 0.006 0.000 0.309 108 H C 0.276 175.536 175.328 -0.114 0.000 1.206 108 H CA 0.987 56.912 56.048 -0.204 0.000 1.147 108 H CB -1.674 27.722 29.762 -0.609 0.000 1.422 108 H HN 0.601 nan 8.280 nan 0.000 0.420 109 R N -0.065 120.469 120.500 0.057 0.000 2.596 109 R HA 0.101 4.444 4.340 0.006 0.000 0.369 109 R C 1.720 178.042 176.300 0.037 0.000 1.042 109 R CA 0.714 56.856 56.100 0.070 0.000 1.120 109 R CB 0.630 30.993 30.300 0.104 0.000 1.353 109 R HN 0.320 nan 8.270 nan 0.000 0.564 110 S N -0.716 114.992 115.700 0.014 0.000 2.470 110 S HA 0.043 4.516 4.470 0.006 0.000 0.225 110 S C 1.571 176.187 174.600 0.026 0.000 1.006 110 S CA 0.845 59.052 58.200 0.012 0.000 0.934 110 S CB 0.330 63.527 63.200 -0.005 0.000 0.778 110 S HN 0.432 nan 8.310 nan 0.000 0.517 111 G N 0.750 109.566 108.800 0.027 0.000 2.176 111 G HA2 -0.208 3.755 3.960 0.006 0.000 0.253 111 G HA3 -0.208 3.755 3.960 0.006 0.000 0.253 111 G C -0.067 174.873 174.900 0.066 0.000 0.979 111 G CA 0.149 45.275 45.100 0.043 0.000 0.641 111 G HN 0.543 nan 8.290 nan 0.000 0.530 112 L N 0.743 122.004 121.223 0.064 0.000 2.410 112 L HA 0.389 4.733 4.340 0.006 0.000 0.273 112 L C 1.048 177.991 176.870 0.123 0.000 1.144 112 L CA -1.071 53.833 54.840 0.106 0.000 0.863 112 L CB 0.397 42.515 42.059 0.098 0.000 1.140 112 L HN 0.258 nan 8.230 nan 0.000 0.463 113 Y N 3.327 123.647 120.300 0.034 0.000 2.597 113 Y HA -0.070 4.484 4.550 0.006 0.000 0.336 113 Y C 0.512 176.403 175.900 -0.015 0.000 1.216 113 Y CA -0.079 58.010 58.100 -0.017 0.000 1.463 113 Y CB 0.505 38.941 38.460 -0.040 0.000 1.303 113 Y HN 0.495 nan 8.280 nan 0.000 0.576 114 D N 5.304 125.316 120.400 -0.646 0.000 2.339 114 D HA -0.026 4.617 4.640 0.006 0.000 0.241 114 D C 0.374 176.306 176.300 -0.612 0.000 1.183 114 D CA -0.250 53.438 54.000 -0.520 0.000 0.859 114 D CB 0.221 40.748 40.800 -0.456 0.000 1.067 114 D HN 0.660 nan 8.370 nan 0.000 0.484 115 Y N 1.474 121.738 120.300 -0.061 0.000 2.483 115 Y HA -0.140 4.414 4.550 0.006 0.000 0.291 115 Y C 2.018 177.856 175.900 -0.104 0.000 1.143 115 Y CA 1.237 59.353 58.100 0.027 0.000 1.289 115 Y CB -1.234 37.259 38.460 0.055 0.000 0.983 115 Y HN 0.287 nan 8.280 nan 0.000 0.556 116 T N -2.322 111.874 114.554 -0.597 0.000 2.977 116 T HA -0.170 4.183 4.350 0.006 0.000 0.271 116 T C 1.428 175.942 174.700 -0.310 0.000 1.105 116 T CA 1.327 63.150 62.100 -0.461 0.000 1.116 116 T CB -0.733 67.979 68.868 -0.260 0.000 0.878 116 T HN 0.628 nan 8.240 nan 0.000 0.509 117 N N 1.154 119.699 118.700 -0.259 0.000 2.309 117 N HA -0.102 4.642 4.740 0.006 0.000 0.182 117 N C 1.002 176.485 175.510 -0.044 0.000 1.018 117 N CA 1.245 54.204 53.050 -0.151 0.000 0.876 117 N CB -0.065 38.279 38.487 -0.238 0.000 0.972 117 N HN 0.433 nan 8.380 nan 0.000 0.434 118 D N 0.397 120.787 120.400 -0.018 0.000 2.201 118 D HA 0.053 4.697 4.640 0.006 0.000 0.209 118 D C 1.990 178.243 176.300 -0.079 0.000 0.961 118 D CA 0.666 54.691 54.000 0.042 0.000 0.861 118 D CB 0.071 40.966 40.800 0.157 0.000 0.997 118 D HN 0.171 nan 8.370 nan 0.000 0.486 119 M N -0.501 118.933 119.600 -0.276 0.000 2.099 119 M HA -0.045 4.438 4.480 0.006 0.000 0.262 119 M C 0.399 176.417 176.300 -0.469 0.000 1.067 119 M CA 1.102 56.089 55.300 -0.523 0.000 1.124 119 M CB -0.008 31.940 32.600 -1.086 0.000 1.353 119 M HN -0.079 nan 8.290 nan 0.000 0.410 120 F N -0.211 119.687 119.950 -0.087 0.000 2.925 120 F HA 0.417 4.948 4.527 0.006 0.000 0.302 120 F C 1.594 177.364 175.800 -0.049 0.000 1.189 120 F CA -0.737 57.209 58.000 -0.090 0.000 1.346 120 F CB -1.572 37.330 39.000 -0.164 0.000 0.954 120 F HN -0.002 nan 8.300 nan 0.000 0.506 121 A N -0.468 122.405 122.820 0.088 0.000 1.902 121 A HA -0.122 4.201 4.320 0.006 0.000 0.217 121 A C 1.220 178.850 177.584 0.076 0.000 1.181 121 A CA 1.069 53.147 52.037 0.067 0.000 0.623 121 A CB -0.344 18.686 19.000 0.050 0.000 0.818 121 A HN 0.423 nan 8.150 nan 0.000 0.443 122 Q N -0.165 119.688 119.800 0.089 0.000 2.400 122 Q HA 0.326 4.670 4.340 0.006 0.000 0.255 122 Q C 0.486 176.552 176.000 0.109 0.000 1.008 122 Q CA -0.207 55.644 55.803 0.080 0.000 0.841 122 Q CB 1.324 30.102 28.738 0.068 0.000 1.220 122 Q HN 0.434 nan 8.270 nan 0.000 0.474 123 T N 0.811 115.411 114.554 0.077 0.000 2.536 123 T HA -0.218 4.136 4.350 0.006 0.000 0.263 123 T C 1.775 176.522 174.700 0.078 0.000 1.115 123 T CA 1.855 63.981 62.100 0.043 0.000 1.180 123 T CB -0.104 68.750 68.868 -0.024 0.000 0.864 123 T HN 0.370 nan 8.240 nan 0.000 0.419 124 V N 2.425 122.384 119.914 0.074 0.000 2.261 124 V HA -0.108 4.015 4.120 0.006 0.000 0.246 124 V C -0.427 175.759 176.094 0.154 0.000 1.047 124 V CA 1.801 64.175 62.300 0.124 0.000 1.015 124 V CB -1.684 30.190 31.823 0.086 0.000 0.642 124 V HN 0.387 nan 8.190 nan 0.000 0.446 125 P HA -0.104 nan 4.420 nan 0.000 0.218 125 P C 1.677 179.051 177.300 0.123 0.000 1.148 125 P CA 1.776 64.933 63.100 0.095 0.000 0.822 125 P CB -0.288 31.455 31.700 0.073 0.000 0.784 126 G N -0.902 108.009 108.800 0.185 0.000 2.404 126 G HA2 -0.275 3.688 3.960 0.006 0.000 0.215 126 G HA3 -0.275 3.688 3.960 0.006 0.000 0.215 126 G C 1.365 176.478 174.900 0.354 0.000 1.174 126 G CA 0.258 45.527 45.100 0.282 0.000 0.780 126 G HN 0.185 nan 8.290 nan 0.000 0.537 127 F N 1.548 121.585 119.950 0.146 0.000 2.134 127 F HA -0.003 4.527 4.527 0.005 0.000 0.299 127 F C 2.407 178.271 175.800 0.107 0.000 1.097 127 F CA 1.877 59.923 58.000 0.077 0.000 1.264 127 F CB -0.261 38.712 39.000 -0.045 0.000 1.001 127 F HN 0.302 nan 8.300 nan 0.000 0.479 128 E N -0.904 119.222 120.200 -0.124 0.000 2.153 128 E HA -0.206 4.148 4.350 0.006 0.000 0.194 128 E C 2.326 178.843 176.600 -0.138 0.000 0.988 128 E CA 1.117 57.390 56.400 -0.211 0.000 0.811 128 E CB -0.267 29.408 29.700 -0.043 0.000 0.746 128 E HN 0.407 nan 8.360 nan 0.000 0.466 129 S N -0.376 115.308 115.700 -0.028 0.000 2.387 129 S HA -0.103 4.370 4.470 0.006 0.000 0.226 129 S C 1.927 176.553 174.600 0.043 0.000 1.026 129 S CA 1.280 59.490 58.200 0.017 0.000 0.972 129 S CB 0.128 63.363 63.200 0.059 0.000 0.814 129 S HN 0.339 nan 8.310 nan 0.000 0.477 130 V N 0.929 120.900 119.914 0.095 0.000 3.661 130 V HA 0.292 4.415 4.120 0.006 0.000 0.271 130 V C 2.042 178.248 176.094 0.186 0.000 1.315 130 V CA 0.588 63.028 62.300 0.232 0.000 1.072 130 V CB -0.646 31.446 31.823 0.448 0.000 0.830 130 V HN 0.544 nan 8.190 nan 0.000 0.443 131 R N 3.403 123.854 120.500 -0.082 0.000 2.117 131 R HA -0.176 4.167 4.340 0.006 0.000 0.243 131 R C 1.448 177.736 176.300 -0.019 0.000 1.143 131 R CA 2.407 58.423 56.100 -0.139 0.000 0.968 131 R CB -0.991 28.881 30.300 -0.713 0.000 0.863 131 R HN 0.702 nan 8.270 nan 0.000 0.444 132 N N 0.580 119.241 118.700 -0.065 0.000 2.238 132 N HA 0.086 4.830 4.740 0.006 0.000 0.222 132 N C -0.690 174.770 175.510 -0.082 0.000 1.133 132 N CA -0.190 52.823 53.050 -0.060 0.000 0.854 132 N CB 0.446 38.888 38.487 -0.075 0.000 1.041 132 N HN 0.204 nan 8.380 nan 0.000 0.510 133 K N 0.182 120.530 120.400 -0.087 0.000 2.110 133 K HA 0.481 4.804 4.320 0.006 0.000 0.263 133 K C -0.838 175.587 176.600 -0.293 0.000 0.975 133 K CA -0.768 55.360 56.287 -0.266 0.000 0.895 133 K CB 2.404 34.626 32.500 -0.463 0.000 1.060 133 K HN -0.172 nan 8.250 nan 0.000 0.448 134 V N 4.156 123.845 119.914 -0.375 0.000 2.409 134 V HA 0.390 4.514 4.120 0.006 0.000 0.291 134 V C -0.914 175.009 176.094 -0.286 0.000 1.020 134 V CA -0.737 61.439 62.300 -0.207 0.000 0.848 134 V CB 0.466 32.206 31.823 -0.137 0.000 0.990 134 V HN 0.538 nan 8.190 nan 0.000 0.430 135 F N 2.189 122.184 119.950 0.075 0.000 2.507 135 F HA 0.673 5.203 4.527 0.006 0.000 0.327 135 F C 0.802 176.584 175.800 -0.031 0.000 1.068 135 F CA -0.483 57.532 58.000 0.025 0.000 0.965 135 F CB 2.127 41.144 39.000 0.028 0.000 1.192 135 F HN 0.525 nan 8.300 nan 0.000 0.476 136 S N 0.680 116.477 115.700 0.162 0.000 2.713 136 S HA 0.322 4.795 4.470 0.006 0.000 0.283 136 S C 0.508 175.098 174.600 -0.016 0.000 1.161 136 S CA -0.474 57.734 58.200 0.013 0.000 0.999 136 S CB 0.617 63.852 63.200 0.058 0.000 1.039 136 S HN 0.529 nan 8.310 nan 0.000 0.548 137 Y N 0.325 120.660 120.300 0.058 0.000 2.224 137 Y HA -0.074 4.479 4.550 0.006 0.000 0.289 137 Y C 2.929 178.827 175.900 -0.003 0.000 1.146 137 Y CA 1.702 59.812 58.100 0.017 0.000 1.182 137 Y CB -0.778 37.690 38.460 0.013 0.000 0.983 137 Y HN 0.719 nan 8.280 nan 0.000 0.524 138 Q N 0.703 120.606 119.800 0.172 0.000 2.084 138 Q HA -0.172 4.171 4.340 0.006 0.000 0.202 138 Q C 1.536 177.566 176.000 0.050 0.000 0.978 138 Q CA 1.996 57.857 55.803 0.097 0.000 0.844 138 Q CB -0.357 28.431 28.738 0.084 0.000 0.898 138 Q HN 0.354 nan 8.270 nan 0.000 0.426 139 D N -0.351 120.082 120.400 0.056 0.000 2.123 139 D HA -0.167 4.477 4.640 0.006 0.000 0.196 139 D C 1.853 178.095 176.300 -0.097 0.000 0.992 139 D CA 1.324 55.351 54.000 0.044 0.000 0.833 139 D CB -0.170 40.743 40.800 0.189 0.000 0.954 139 D HN 0.328 nan 8.370 nan 0.000 0.455 140 L N 0.310 121.402 121.223 -0.218 0.000 2.044 140 L HA -0.119 4.224 4.340 0.006 0.000 0.205 140 L C 2.390 179.061 176.870 -0.332 0.000 1.075 140 L CA 0.452 54.957 54.840 -0.557 0.000 0.747 140 L CB -0.312 41.348 42.059 -0.665 0.000 0.903 140 L HN 0.018 nan 8.230 nan 0.000 0.435 141 I N 0.063 120.577 120.570 -0.094 0.000 2.208 141 I HA -0.247 3.927 4.170 0.006 0.000 0.245 141 I C 2.558 178.694 176.117 0.031 0.000 1.097 141 I CA 1.715 63.026 61.300 0.018 0.000 1.363 141 I CB -1.627 36.402 38.000 0.047 0.000 1.051 141 I HN 0.256 nan 8.210 nan 0.000 0.413 142 T N 1.396 115.956 114.554 0.010 0.000 2.833 142 T HA -0.125 4.228 4.350 0.006 0.000 0.269 142 T C 1.963 176.686 174.700 0.038 0.000 1.054 142 T CA 0.922 63.038 62.100 0.026 0.000 1.135 142 T CB -0.214 68.667 68.868 0.022 0.000 0.869 142 T HN 0.069 nan 8.240 nan 0.000 0.466 143 L N 0.923 122.153 121.223 0.013 0.000 2.056 143 L HA 0.025 4.369 4.340 0.006 0.000 0.207 143 L C 2.736 179.739 176.870 0.221 0.000 1.078 143 L CA 1.399 56.284 54.840 0.075 0.000 0.749 143 L CB -1.043 41.010 42.059 -0.009 0.000 0.901 143 L HN 0.216 nan 8.230 nan 0.000 0.433 144 S N -0.912 114.940 115.700 0.253 0.000 2.368 144 S HA -0.137 4.337 4.470 0.006 0.000 0.225 144 S C 1.857 176.619 174.600 0.270 0.000 1.030 144 S CA 0.905 59.331 58.200 0.375 0.000 0.999 144 S CB -0.185 63.230 63.200 0.359 0.000 0.844 144 S HN 0.236 nan 8.310 nan 0.000 0.459 145 L N 1.648 122.967 121.223 0.161 0.000 2.551 145 L HA 0.208 4.552 4.340 0.006 0.000 0.228 145 L C 2.103 179.003 176.870 0.050 0.000 1.153 145 L CA 1.280 56.179 54.840 0.099 0.000 0.851 145 L CB -0.732 41.367 42.059 0.066 0.000 0.959 145 L HN 0.296 nan 8.230 nan 0.000 0.451 146 K N -1.488 118.936 120.400 0.040 0.000 2.288 146 K HA -0.020 4.304 4.320 0.006 0.000 0.201 146 K C 0.300 176.763 176.600 -0.228 0.000 1.048 146 K CA 0.528 56.761 56.287 -0.089 0.000 0.956 146 K CB 0.037 32.466 32.500 -0.118 0.000 0.746 146 K HN 0.411 nan 8.250 nan 0.000 0.461 147 H N -0.733 118.239 119.070 -0.164 0.000 2.525 147 H HA 0.224 4.784 4.556 0.006 0.000 0.340 147 H C 0.467 175.726 175.328 -0.114 0.000 1.168 147 H CA -0.636 55.253 56.048 -0.265 0.000 1.247 147 H CB 1.508 30.832 29.762 -0.729 0.000 1.568 147 H HN 0.116 nan 8.280 nan 0.000 0.536 148 G N 0.453 109.275 108.800 0.037 0.000 2.616 148 G HA2 0.324 4.287 3.960 0.006 0.000 0.268 148 G HA3 0.324 4.287 3.960 0.006 0.000 0.268 148 G C 0.289 175.246 174.900 0.094 0.000 1.213 148 G CA -0.433 44.698 45.100 0.051 0.000 0.926 148 G HN 0.490 nan 8.290 nan 0.000 0.523 149 V N -1.972 117.991 119.914 0.082 0.000 3.051 149 V HA 0.458 4.581 4.120 0.006 0.000 0.306 149 V C 1.350 177.501 176.094 0.094 0.000 1.083 149 V CA 0.481 62.838 62.300 0.094 0.000 1.104 149 V CB 1.017 32.880 31.823 0.068 0.000 1.027 149 V HN 0.921 nan 8.190 nan 0.000 0.483 150 T N -1.361 113.251 114.554 0.097 0.000 3.060 150 T HA 0.225 4.578 4.350 0.006 0.000 0.249 150 T C 0.478 175.215 174.700 0.061 0.000 1.079 150 T CA 0.401 62.553 62.100 0.086 0.000 1.013 150 T CB -0.820 68.100 68.868 0.087 0.000 0.975 150 T HN 1.090 nan 8.240 nan 0.000 0.518 151 N N -0.232 118.500 118.700 0.054 0.000 3.185 151 N HA 0.414 5.158 4.740 0.006 0.000 0.238 151 N C -1.435 174.101 175.510 0.042 0.000 1.451 151 N CA -0.897 52.181 53.050 0.047 0.000 0.888 151 N CB 1.250 39.766 38.487 0.047 0.000 1.413 151 N HN 0.145 nan 8.380 nan 0.000 0.511 152 A N 0.288 123.131 122.820 0.039 0.000 2.386 152 A HA 0.476 4.799 4.320 0.006 0.000 0.248 152 A C -2.269 175.335 177.584 0.034 0.000 1.082 152 A CA -0.997 51.060 52.037 0.033 0.000 0.789 152 A CB -0.696 18.322 19.000 0.030 0.000 1.025 152 A HN 0.505 nan 8.150 nan 0.000 0.490 153 P HA 0.117 nan 4.420 nan 0.000 0.256 153 P C 1.062 178.381 177.300 0.032 0.000 1.173 153 P CA 2.271 65.387 63.100 0.027 0.000 0.768 153 P CB 0.229 31.940 31.700 0.019 0.000 0.758 154 G N 3.613 112.436 108.800 0.038 0.000 2.212 154 G HA2 -0.383 3.580 3.960 0.006 0.000 0.266 154 G HA3 -0.383 3.580 3.960 0.006 0.000 0.266 154 G C 1.228 176.164 174.900 0.060 0.000 0.978 154 G CA 0.459 45.588 45.100 0.049 0.000 0.632 154 G HN 0.649 nan 8.290 nan 0.000 0.537 155 A N -0.513 122.340 122.820 0.055 0.000 1.972 155 A HA 0.606 4.930 4.320 0.006 0.000 0.219 155 A C 1.496 179.125 177.584 0.076 0.000 1.169 155 A CA 2.521 54.593 52.037 0.058 0.000 0.635 155 A CB -0.192 18.838 19.000 0.049 0.000 0.810 155 A HN 2.428 nan 8.150 nan 0.000 0.446 156 A N -2.979 119.895 122.820 0.089 0.000 2.608 156 A HA 0.507 4.831 4.320 0.006 0.000 0.292 156 A C -1.094 176.586 177.584 0.159 0.000 1.066 156 A CA -0.528 51.582 52.037 0.122 0.000 0.676 156 A CB 0.073 19.134 19.000 0.102 0.000 1.277 156 A HN 0.741 nan 8.150 nan 0.000 0.413 157 Y N 1.277 121.618 120.300 0.067 0.000 2.335 157 Y HA 0.570 5.124 4.550 0.006 0.000 0.331 157 Y C 0.395 176.325 175.900 0.049 0.000 1.094 157 Y CA 0.922 59.065 58.100 0.071 0.000 1.253 157 Y CB 0.998 39.511 38.460 0.090 0.000 1.203 157 Y HN 0.918 nan 8.280 nan 0.000 0.508 158 S N 6.478 121.881 115.700 -0.495 0.000 2.614 158 S HA 0.178 4.652 4.470 0.006 0.000 0.259 158 S C -1.764 172.457 174.600 -0.632 0.000 1.118 158 S CA -0.607 57.334 58.200 -0.431 0.000 1.065 158 S CB -0.132 62.974 63.200 -0.155 0.000 1.121 158 S HN 0.651 nan 8.310 nan 0.000 0.458 159 Y N 3.864 123.599 120.300 -0.942 0.000 2.620 159 Y HA 0.446 4.999 4.550 0.006 0.000 0.330 159 Y C 0.379 175.988 175.900 -0.485 0.000 1.186 159 Y CA 1.019 58.553 58.100 -0.943 0.000 1.467 159 Y CB 0.703 38.747 38.460 -0.694 0.000 1.262 159 Y HN 0.604 nan 8.280 nan 0.000 0.550 160 S N 5.497 121.034 115.700 -0.272 0.000 2.668 160 S HA 0.284 4.757 4.470 0.006 0.000 0.277 160 S C 0.245 174.920 174.600 0.125 0.000 1.170 160 S CA -0.938 57.252 58.200 -0.016 0.000 0.994 160 S CB 0.571 63.753 63.200 -0.029 0.000 1.051 160 S HN 0.860 nan 8.310 nan 0.000 0.484 161 N N 2.686 121.471 118.700 0.143 0.000 2.205 161 N HA -0.108 4.636 4.740 0.006 0.000 0.186 161 N C 1.409 177.111 175.510 0.321 0.000 1.015 161 N CA 1.832 55.036 53.050 0.255 0.000 0.862 161 N CB -0.357 38.225 38.487 0.158 0.000 0.986 161 N HN 0.717 nan 8.380 nan 0.000 0.429 162 T N 1.237 115.954 114.554 0.271 0.000 2.737 162 T HA -0.150 4.204 4.350 0.006 0.000 0.269 162 T C 1.594 176.430 174.700 0.226 0.000 1.040 162 T CA 1.316 63.642 62.100 0.377 0.000 1.142 162 T CB -0.438 68.616 68.868 0.310 0.000 0.861 162 T HN 0.444 nan 8.240 nan 0.000 0.456 163 N N 0.169 118.974 118.700 0.175 0.000 2.149 163 N HA -0.070 4.674 4.740 0.006 0.000 0.188 163 N C 1.140 176.565 175.510 -0.141 0.000 1.019 163 N CA 1.121 54.173 53.050 0.004 0.000 0.857 163 N CB -0.227 38.247 38.487 -0.022 0.000 0.997 163 N HN 0.322 nan 8.380 nan 0.000 0.426 164 F N -0.366 119.631 119.950 0.079 0.000 2.765 164 F HA 0.145 4.675 4.527 0.006 0.000 0.302 164 F C 1.661 177.526 175.800 0.109 0.000 1.111 164 F CA -0.033 58.017 58.000 0.083 0.000 1.359 164 F CB 0.200 39.270 39.000 0.115 0.000 1.097 164 F HN -0.138 nan 8.300 nan 0.000 0.577 165 V N -1.238 118.825 119.914 0.248 0.000 2.446 165 V HA -0.166 3.957 4.120 0.006 0.000 0.244 165 V C 2.219 178.328 176.094 0.024 0.000 1.039 165 V CA 1.171 63.620 62.300 0.247 0.000 1.045 165 V CB -0.409 31.597 31.823 0.305 0.000 0.681 165 V HN 0.101 nan 8.190 nan 0.000 0.459 166 V N 0.660 120.566 119.914 -0.013 0.000 2.392 166 V HA -0.276 3.848 4.120 0.006 0.000 0.249 166 V C 2.737 178.704 176.094 -0.213 0.000 1.059 166 V CA 2.052 64.285 62.300 -0.112 0.000 1.051 166 V CB -1.118 30.649 31.823 -0.093 0.000 0.658 166 V HN 0.553 nan 8.190 nan 0.000 0.455 167 A N 0.501 123.175 122.820 -0.242 0.000 1.908 167 A HA -0.120 4.204 4.320 0.006 0.000 0.218 167 A C 2.432 179.878 177.584 -0.231 0.000 1.181 167 A CA 2.036 53.905 52.037 -0.280 0.000 0.627 167 A CB -1.226 17.540 19.000 -0.391 0.000 0.818 167 A HN 0.530 nan 8.150 nan 0.000 0.445 168 G N -0.978 107.687 108.800 -0.225 0.000 2.418 168 G HA2 -0.240 3.723 3.960 0.006 0.000 0.217 168 G HA3 -0.240 3.723 3.960 0.006 0.000 0.217 168 G C 1.659 176.141 174.900 -0.697 0.000 1.158 168 G CA 1.163 46.041 45.100 -0.370 0.000 0.771 168 G HN 0.459 nan 8.290 nan 0.000 0.545 169 M N -0.212 118.850 119.600 -0.895 0.000 2.108 169 M HA 0.053 4.536 4.480 0.006 0.000 0.261 169 M C 2.488 178.577 176.300 -0.351 0.000 1.066 169 M CA 1.146 56.029 55.300 -0.695 0.000 1.107 169 M CB -0.160 32.170 32.600 -0.449 0.000 1.356 169 M HN 0.222 nan 8.290 nan 0.000 0.406 170 L N -0.065 120.983 121.223 -0.291 0.000 2.017 170 L HA -0.268 4.076 4.340 0.006 0.000 0.208 170 L C 2.283 179.008 176.870 -0.243 0.000 1.073 170 L CA 1.438 56.138 54.840 -0.232 0.000 0.745 170 L CB -0.455 41.462 42.059 -0.236 0.000 0.894 170 L HN 0.358 nan 8.230 nan 0.000 0.432 171 I N -0.429 119.988 120.570 -0.254 0.000 2.163 171 I HA -0.327 3.846 4.170 0.006 0.000 0.243 171 I C 2.434 178.423 176.117 -0.213 0.000 1.085 171 I CA 1.485 62.645 61.300 -0.234 0.000 1.347 171 I CB -0.270 37.581 38.000 -0.248 0.000 1.044 171 I HN 0.314 nan 8.210 nan 0.000 0.408 172 E N 0.411 120.486 120.200 -0.209 0.000 2.106 172 E HA -0.264 4.090 4.350 0.006 0.000 0.192 172 E C 2.040 178.561 176.600 -0.131 0.000 0.984 172 E CA 0.957 57.272 56.400 -0.141 0.000 0.806 172 E CB -0.024 29.633 29.700 -0.072 0.000 0.750 172 E HN 0.228 nan 8.360 nan 0.000 0.458 173 K N 1.153 121.471 120.400 -0.136 0.000 2.025 173 K HA -0.133 4.191 4.320 0.006 0.000 0.207 173 K C 1.817 178.345 176.600 -0.119 0.000 1.049 173 K CA 0.995 57.221 56.287 -0.102 0.000 0.933 173 K CB -0.274 32.179 32.500 -0.079 0.000 0.714 173 K HN -0.025 nan 8.250 nan 0.000 0.438 174 L N 0.814 121.943 121.223 -0.156 0.000 2.201 174 L HA -0.028 4.316 4.340 0.006 0.000 0.212 174 L C 2.197 178.957 176.870 -0.184 0.000 1.105 174 L CA 2.098 56.839 54.840 -0.166 0.000 0.775 174 L CB -0.983 40.941 42.059 -0.226 0.000 0.913 174 L HN 0.591 nan 8.230 nan 0.000 0.440 175 T N -5.726 108.691 114.554 -0.227 0.000 2.990 175 T HA 0.309 4.662 4.350 0.006 0.000 0.249 175 T C 1.546 175.922 174.700 -0.540 0.000 1.039 175 T CA 0.488 62.382 62.100 -0.343 0.000 1.036 175 T CB 0.344 69.032 68.868 -0.300 0.000 0.994 175 T HN 0.296 nan 8.240 nan 0.000 0.489 176 G N 1.226 109.826 108.800 -0.333 0.000 2.155 176 G HA2 -0.221 3.742 3.960 0.006 0.000 0.257 176 G HA3 -0.221 3.742 3.960 0.006 0.000 0.257 176 G C -0.107 174.674 174.900 -0.197 0.000 0.983 176 G CA 0.540 45.485 45.100 -0.259 0.000 0.676 176 G HN 0.854 nan 8.290 nan 0.000 0.528 177 H N -0.282 118.751 119.070 -0.062 0.000 2.731 177 H HA 0.660 5.220 4.556 0.007 0.000 0.368 177 H C 0.648 175.932 175.328 -0.074 0.000 1.168 177 H CA -0.488 55.522 56.048 -0.063 0.000 1.181 177 H CB 1.585 31.297 29.762 -0.084 0.000 1.743 177 H HN 0.365 nan 8.280 nan 0.000 0.547 178 S N 0.078 115.826 115.700 0.082 0.000 2.589 178 S HA -0.017 4.456 4.470 0.006 0.000 0.265 178 S C 1.308 175.848 174.600 -0.099 0.000 1.342 178 S CA -0.562 57.653 58.200 0.024 0.000 1.005 178 S CB 1.324 64.558 63.200 0.057 0.000 0.909 178 S HN 0.464 nan 8.310 nan 0.000 0.555 179 V N 1.788 121.590 119.914 -0.187 0.000 2.759 179 V HA -0.064 4.059 4.120 0.006 0.000 0.256 179 V C 2.543 178.202 176.094 -0.726 0.000 1.080 179 V CA 2.191 64.171 62.300 -0.534 0.000 1.101 179 V CB -1.363 30.098 31.823 -0.604 0.000 0.698 179 V HN 1.022 nan 8.190 nan 0.000 0.477 180 A N -0.727 121.890 122.820 -0.338 0.000 1.877 180 A HA -0.199 4.125 4.320 0.006 0.000 0.216 180 A C 2.349 179.840 177.584 -0.154 0.000 1.186 180 A CA 2.536 54.506 52.037 -0.112 0.000 0.620 180 A CB -1.088 18.008 19.000 0.160 0.000 0.822 180 A HN 0.517 nan 8.150 nan 0.000 0.443 181 T N -0.058 114.409 114.554 -0.144 0.000 2.746 181 T HA -0.116 4.237 4.350 0.006 0.000 0.267 181 T C 1.866 176.441 174.700 -0.210 0.000 1.039 181 T CA 1.514 63.523 62.100 -0.152 0.000 1.142 181 T CB -0.235 68.545 68.868 -0.148 0.000 0.866 181 T HN 0.446 nan 8.240 nan 0.000 0.444 182 E N 0.516 120.557 120.200 -0.265 0.000 2.051 182 E HA -0.089 4.265 4.350 0.006 0.000 0.192 182 E C 2.087 178.493 176.600 -0.325 0.000 0.991 182 E CA 1.216 57.449 56.400 -0.278 0.000 0.799 182 E CB -0.477 29.024 29.700 -0.332 0.000 0.748 182 E HN 0.578 nan 8.360 nan 0.000 0.449 183 Y N 1.202 121.229 120.300 -0.455 0.000 2.145 183 Y HA -0.203 4.350 4.550 0.005 0.000 0.286 183 Y C 2.680 177.959 175.900 -1.036 0.000 1.145 183 Y CA 1.314 58.919 58.100 -0.824 0.000 1.148 183 Y CB -0.939 36.776 38.460 -1.241 0.000 0.981 183 Y HN 0.088 nan 8.280 nan 0.000 0.507 184 Q N 0.646 120.084 119.800 -0.604 0.000 2.002 184 Q HA -0.189 4.154 4.340 0.006 0.000 0.204 184 Q C 1.761 177.661 176.000 -0.165 0.000 0.988 184 Q CA 2.325 57.925 55.803 -0.338 0.000 0.843 184 Q CB -0.519 28.145 28.738 -0.124 0.000 0.908 184 Q HN 0.600 nan 8.270 nan 0.000 0.420 185 N N -1.001 117.612 118.700 -0.145 0.000 2.084 185 N HA -0.120 4.624 4.740 0.006 0.000 0.190 185 N C 1.668 177.147 175.510 -0.052 0.000 1.030 185 N CA 1.181 54.180 53.050 -0.084 0.000 0.849 185 N CB -0.060 38.373 38.487 -0.090 0.000 1.012 185 N HN 0.159 nan 8.380 nan 0.000 0.423 186 R N -0.223 120.238 120.500 -0.064 0.000 2.210 186 R HA 0.199 4.543 4.340 0.006 0.000 0.203 186 R C 1.286 177.612 176.300 0.043 0.000 1.010 186 R CA 0.654 56.747 56.100 -0.012 0.000 1.008 186 R CB 0.324 30.616 30.300 -0.014 0.000 0.923 186 R HN 0.304 nan 8.270 nan 0.000 0.469 187 I N -1.736 118.857 120.570 0.039 0.000 3.669 187 I HA 0.028 4.201 4.170 0.006 0.000 0.255 187 I C 1.168 177.470 176.117 0.307 0.000 1.144 187 I CA -0.035 61.385 61.300 0.200 0.000 1.447 187 I CB -0.132 38.061 38.000 0.322 0.000 1.622 187 I HN -0.150 nan 8.210 nan 0.000 0.435 188 F N 2.010 121.979 119.950 0.032 0.000 2.043 188 F HA -0.203 4.327 4.527 0.004 0.000 0.297 188 F C 2.774 178.551 175.800 -0.038 0.000 1.121 188 F CA 1.717 59.690 58.000 -0.046 0.000 1.199 188 F CB -2.004 36.914 39.000 -0.136 0.000 0.968 188 F HN 0.033 nan 8.300 nan 0.000 0.478 189 T N 1.281 115.931 114.554 0.160 0.000 2.643 189 T HA -0.114 4.240 4.350 0.006 0.000 0.264 189 T C -0.286 174.453 174.700 0.064 0.000 1.045 189 T CA 1.922 64.067 62.100 0.075 0.000 1.155 189 T CB -1.348 67.540 68.868 0.034 0.000 0.863 189 T HN 0.095 nan 8.240 nan 0.000 0.420 190 P HA -0.011 nan 4.420 nan 0.000 0.216 190 P C 1.180 178.518 177.300 0.064 0.000 1.150 190 P CA 0.732 63.865 63.100 0.054 0.000 0.843 190 P CB -0.039 31.693 31.700 0.054 0.000 0.787 191 L N -1.514 119.767 121.223 0.096 0.000 2.558 191 L HA 0.155 4.499 4.340 0.006 0.000 0.225 191 L C 0.644 177.554 176.870 0.066 0.000 1.128 191 L CA 0.661 55.557 54.840 0.094 0.000 0.868 191 L CB -1.405 40.745 42.059 0.153 0.000 1.006 191 L HN 0.123 nan 8.230 nan 0.000 0.454 192 N N 0.698 119.431 118.700 0.054 0.000 2.727 192 N HA -0.224 4.520 4.740 0.006 0.000 0.251 192 N C -0.574 174.932 175.510 -0.006 0.000 1.040 192 N CA 0.006 53.069 53.050 0.022 0.000 0.712 192 N CB -0.885 37.614 38.487 0.020 0.000 0.912 192 N HN 0.263 nan 8.380 nan 0.000 0.545 193 L N 2.270 123.475 121.223 -0.030 0.000 2.358 193 L HA 0.152 4.496 4.340 0.006 0.000 0.274 193 L C 1.903 178.631 176.870 -0.237 0.000 1.136 193 L CA -0.128 54.638 54.840 -0.123 0.000 0.970 193 L CB 0.423 42.375 42.059 -0.178 0.000 1.314 193 L HN 0.259 nan 8.230 nan 0.000 0.427 194 T N -3.871 110.584 114.554 -0.166 0.000 3.113 194 T HA -0.043 4.311 4.350 0.006 0.000 0.263 194 T C 0.790 175.362 174.700 -0.214 0.000 1.143 194 T CA 0.407 62.399 62.100 -0.180 0.000 1.090 194 T CB -0.012 68.816 68.868 -0.066 0.000 0.922 194 T HN 0.387 nan 8.240 nan 0.000 0.521 195 D N 1.116 121.383 120.400 -0.222 0.000 2.395 195 D HA 0.135 4.779 4.640 0.006 0.000 0.213 195 D C -0.178 175.962 176.300 -0.266 0.000 1.110 195 D CA 0.096 54.036 54.000 -0.100 0.000 0.835 195 D CB 0.651 41.414 40.800 -0.063 0.000 0.965 195 D HN 0.337 nan 8.370 nan 0.000 0.505 196 T N 0.967 115.105 114.554 -0.693 0.000 2.758 196 T HA 0.498 4.851 4.350 0.006 0.000 0.285 196 T C -0.373 173.591 174.700 -1.227 0.000 0.981 196 T CA -0.278 61.253 62.100 -0.949 0.000 0.965 196 T CB 0.712 68.830 68.868 -1.251 0.000 0.927 196 T HN -0.188 nan 8.240 nan 0.000 0.448 197 F N 1.451 121.075 119.950 -0.543 0.000 2.599 197 F HA 0.512 5.041 4.527 0.003 0.000 0.311 197 F C -0.787 174.994 175.800 -0.031 0.000 1.076 197 F CA -1.341 56.545 58.000 -0.190 0.000 0.937 197 F CB 1.837 40.755 39.000 -0.138 0.000 1.282 197 F HN 0.505 nan 8.300 nan 0.000 0.460 198 Y N 2.075 122.539 120.300 0.274 0.000 2.488 198 Y HA 0.477 5.030 4.550 0.005 0.000 0.330 198 Y C -0.107 175.914 175.900 0.202 0.000 1.013 198 Y CA -0.834 57.383 58.100 0.195 0.000 1.304 198 Y CB 1.244 39.881 38.460 0.295 0.000 1.098 198 Y HN 0.401 nan 8.280 nan 0.000 0.498 199 V N 1.353 121.262 119.914 -0.008 0.000 3.483 199 V HA 0.185 4.309 4.120 0.006 0.000 0.301 199 V C 0.582 176.634 176.094 -0.070 0.000 1.389 199 V CA 0.002 62.305 62.300 0.005 0.000 1.101 199 V CB -1.320 30.465 31.823 -0.063 0.000 0.971 199 V HN 0.843 nan 8.190 nan 0.000 0.434 200 H N 4.006 122.889 119.070 -0.312 0.000 3.152 200 H HA 0.098 4.658 4.556 0.006 0.000 0.319 200 H C -1.393 173.895 175.328 -0.067 0.000 0.994 200 H CA 0.155 56.061 56.048 -0.237 0.000 1.370 200 H CB 1.019 30.577 29.762 -0.340 0.000 1.322 200 H HN 0.299 nan 8.280 nan 0.000 0.590 201 P HA 0.090 nan 4.420 nan 0.000 0.249 201 P C -0.548 176.584 177.300 -0.280 0.000 1.583 201 P CA -0.244 62.443 63.100 -0.690 0.000 0.988 201 P CB 0.235 31.509 31.700 -0.711 0.000 1.530 202 D N 1.136 121.418 120.400 -0.197 0.000 2.414 202 D HA 0.031 4.674 4.640 0.006 0.000 0.242 202 D C 1.276 177.506 176.300 -0.116 0.000 1.129 202 D CA 0.578 54.497 54.000 -0.134 0.000 0.885 202 D CB 1.450 42.180 40.800 -0.117 0.000 1.198 202 D HN 0.069 nan 8.370 nan 0.000 0.437 203 T N -0.847 113.653 114.554 -0.090 0.000 3.060 203 T HA 0.153 4.507 4.350 0.006 0.000 0.249 203 T C 0.904 175.552 174.700 -0.086 0.000 1.079 203 T CA -0.295 61.767 62.100 -0.063 0.000 1.013 203 T CB 0.160 69.008 68.868 -0.032 0.000 0.975 203 T HN 0.075 nan 8.240 nan 0.000 0.518 204 V N 2.148 121.993 119.914 -0.116 0.000 2.644 204 V HA 0.443 4.566 4.120 0.006 0.000 0.295 204 V C 0.127 176.076 176.094 -0.241 0.000 1.053 204 V CA -1.074 61.135 62.300 -0.151 0.000 0.987 204 V CB 1.530 33.286 31.823 -0.113 0.000 1.006 204 V HN 0.413 nan 8.190 nan 0.000 0.472 205 I N 5.228 125.581 120.570 -0.361 0.000 2.330 205 I HA 0.345 4.519 4.170 0.006 0.000 0.289 205 I C -2.333 173.585 176.117 -0.331 0.000 1.001 205 I CA -1.899 59.137 61.300 -0.440 0.000 1.193 205 I CB 1.732 39.320 38.000 -0.687 0.000 1.345 205 I HN 0.435 nan 8.210 nan 0.000 0.461 206 P HA 0.193 nan 4.420 nan 0.000 0.269 206 P C 0.430 177.634 177.300 -0.160 0.000 1.209 206 P CA 0.509 63.394 63.100 -0.358 0.000 0.776 206 P CB 0.625 31.866 31.700 -0.765 0.000 0.876 207 G N 1.999 110.773 108.800 -0.043 0.000 2.752 207 G HA2 -0.190 3.773 3.960 0.006 0.000 0.234 207 G HA3 -0.190 3.773 3.960 0.006 0.000 0.234 207 G C -0.540 174.426 174.900 0.110 0.000 1.367 207 G CA -0.524 44.596 45.100 0.033 0.000 0.879 207 G HN 0.586 nan 8.290 nan 0.000 0.563 208 T N 2.631 117.221 114.554 0.059 0.000 2.784 208 T HA 0.475 4.829 4.350 0.006 0.000 0.291 208 T C 0.486 175.237 174.700 0.086 0.000 0.942 208 T CA 1.078 63.186 62.100 0.013 0.000 1.161 208 T CB -0.169 68.708 68.868 0.014 0.000 0.885 208 T HN 0.889 nan 8.240 nan 0.000 0.534 209 H N 0.274 119.376 119.070 0.053 0.000 2.894 209 H HA 0.753 5.312 4.556 0.005 0.000 0.368 209 H C -0.833 174.576 175.328 0.136 0.000 1.181 209 H CA -1.465 54.637 56.048 0.090 0.000 1.146 209 H CB 1.433 31.229 29.762 0.057 0.000 1.839 209 H HN 0.573 nan 8.280 nan 0.000 0.557 210 A N 2.134 125.167 122.820 0.355 0.000 2.301 210 A HA 0.257 4.580 4.320 0.006 0.000 0.298 210 A C -0.152 177.681 177.584 0.416 0.000 1.185 210 A CA -0.743 51.479 52.037 0.308 0.000 0.830 210 A CB -0.072 19.124 19.000 0.327 0.000 1.112 210 A HN 0.693 nan 8.150 nan 0.000 0.508 211 N N 0.629 119.460 118.700 0.218 0.000 2.503 211 N HA 0.498 5.242 4.740 0.006 0.000 0.267 211 N C 0.269 175.534 175.510 -0.408 0.000 1.214 211 N CA 0.528 53.590 53.050 0.021 0.000 0.959 211 N CB 1.169 39.597 38.487 -0.097 0.000 1.142 211 N HN 0.788 nan 8.380 nan 0.000 0.455 212 G N 0.169 108.463 108.800 -0.845 0.000 2.388 212 G HA2 0.540 4.504 3.960 0.006 0.000 0.330 212 G HA3 0.540 4.504 3.960 0.006 0.000 0.330 212 G C -1.488 172.718 174.900 -1.157 0.000 1.142 212 G CA -0.266 44.032 45.100 -1.335 0.000 0.908 212 G HN 0.404 nan 8.290 nan 0.000 0.473 213 Y N 1.090 121.131 120.300 -0.431 0.000 2.326 213 Y HA 0.362 4.915 4.550 0.006 0.000 0.331 213 Y C -0.033 175.678 175.900 -0.314 0.000 0.962 213 Y CA -0.905 57.021 58.100 -0.291 0.000 1.167 213 Y CB 2.209 40.552 38.460 -0.196 0.000 1.148 213 Y HN 0.476 nan 8.280 nan 0.000 0.463 214 L N 3.848 124.942 121.223 -0.215 0.000 2.313 214 L HA 0.419 4.763 4.340 0.006 0.000 0.282 214 L C 0.114 176.904 176.870 -0.133 0.000 1.092 214 L CA 0.370 55.059 54.840 -0.252 0.000 0.831 214 L CB 0.574 42.422 42.059 -0.353 0.000 1.159 214 L HN 0.604 nan 8.230 nan 0.000 0.442 215 T N 7.831 122.306 114.554 -0.132 0.000 2.832 215 T HA 0.356 4.709 4.350 0.006 0.000 0.296 215 T C -2.370 172.293 174.700 -0.061 0.000 0.968 215 T CA -0.742 61.313 62.100 -0.075 0.000 1.107 215 T CB 0.767 69.597 68.868 -0.063 0.000 0.916 215 T HN 0.532 nan 8.240 nan 0.000 0.517 216 P HA 0.288 nan 4.420 nan 0.000 0.276 216 P C 0.099 177.392 177.300 -0.012 0.000 1.261 216 P CA -0.464 62.626 63.100 -0.017 0.000 0.800 216 P CB 0.955 32.654 31.700 -0.002 0.000 1.066 217 D N -0.888 119.511 120.400 -0.002 0.000 2.224 217 D HA -0.070 4.573 4.640 0.006 0.000 0.205 217 D C 0.575 176.877 176.300 0.005 0.000 0.965 217 D CA 1.252 55.254 54.000 0.003 0.000 0.852 217 D CB 0.092 40.899 40.800 0.012 0.000 0.947 217 D HN 0.509 nan 8.370 nan 0.000 0.494 218 E N 1.142 121.344 120.200 0.005 0.000 2.259 218 E HA 0.431 4.785 4.350 0.006 0.000 0.281 218 E C -0.179 176.421 176.600 0.000 0.000 1.027 218 E CA -0.612 55.790 56.400 0.004 0.000 0.838 218 E CB 1.087 30.791 29.700 0.006 0.000 1.066 218 E HN -0.092 nan 8.360 nan 0.000 0.401 219 A N 2.360 125.180 122.820 -0.000 0.000 2.548 219 A HA 0.409 4.733 4.320 0.006 0.000 0.247 219 A C 1.378 178.958 177.584 -0.005 0.000 1.067 219 A CA 0.587 52.623 52.037 -0.003 0.000 0.757 219 A CB -0.662 18.337 19.000 -0.002 0.000 0.996 219 A HN 1.173 nan 8.150 nan 0.000 0.504 220 G N 1.809 110.604 108.800 -0.009 0.000 2.159 220 G HA2 0.001 3.964 3.960 0.006 0.000 0.256 220 G HA3 0.001 3.964 3.960 0.006 0.000 0.256 220 G C 0.850 175.743 174.900 -0.012 0.000 0.977 220 G CA 0.506 45.599 45.100 -0.012 0.000 0.652 220 G HN 1.937 nan 8.290 nan 0.000 0.531 221 G N 0.080 108.874 108.800 -0.010 0.000 2.527 221 G HA2 0.658 4.622 3.960 0.006 0.000 0.248 221 G HA3 0.658 4.622 3.960 0.006 0.000 0.248 221 G C 0.629 175.521 174.900 -0.012 0.000 1.231 221 G CA 0.619 45.715 45.100 -0.007 0.000 0.838 221 G HN 1.594 nan 8.290 nan 0.000 0.570 222 A N 1.288 124.104 122.820 -0.008 0.000 2.477 222 A HA 0.448 4.771 4.320 0.006 0.000 0.246 222 A C 0.687 178.267 177.584 -0.006 0.000 1.078 222 A CA -0.331 51.699 52.037 -0.012 0.000 0.770 222 A CB 0.099 19.097 19.000 -0.003 0.000 1.011 222 A HN 0.661 nan 8.150 nan 0.000 0.494 223 L N 2.284 123.496 121.223 -0.018 0.000 2.456 223 L HA 0.215 4.559 4.340 0.006 0.000 0.272 223 L C -0.250 176.658 176.870 0.063 0.000 1.189 223 L CA -0.336 54.508 54.840 0.007 0.000 0.846 223 L CB 0.683 42.725 42.059 -0.028 0.000 1.111 223 L HN 0.422 nan 8.230 nan 0.000 0.475 224 V N 1.753 121.710 119.914 0.072 0.000 2.370 224 V HA 0.122 4.245 4.120 0.006 0.000 0.283 224 V C 0.067 176.205 176.094 0.073 0.000 1.023 224 V CA -0.722 61.626 62.300 0.080 0.000 0.857 224 V CB 1.531 33.385 31.823 0.052 0.000 0.985 224 V HN 0.641 nan 8.190 nan 0.000 0.443 225 D N 3.692 124.157 120.400 0.108 0.000 2.358 225 D HA 0.052 4.696 4.640 0.006 0.000 0.258 225 D C 0.907 177.149 176.300 -0.097 0.000 1.223 225 D CA 0.272 54.233 54.000 -0.064 0.000 0.886 225 D CB 1.401 42.225 40.800 0.040 0.000 1.120 225 D HN 0.678 nan 8.370 nan 0.000 0.482 226 S N 1.198 116.718 115.700 -0.301 0.000 2.663 226 S HA 0.032 4.505 4.470 0.006 0.000 0.243 226 S C 1.443 175.981 174.600 -0.103 0.000 1.009 226 S CA -0.429 57.592 58.200 -0.299 0.000 0.988 226 S CB 0.325 62.967 63.200 -0.930 0.000 0.896 226 S HN 0.384 nan 8.310 nan 0.000 0.502 227 T N 2.718 117.212 114.554 -0.101 0.000 2.665 227 T HA -0.120 4.234 4.350 0.006 0.000 0.268 227 T C 0.439 175.197 174.700 0.095 0.000 1.035 227 T CA 1.437 63.559 62.100 0.037 0.000 1.151 227 T CB -0.339 68.549 68.868 0.034 0.000 0.862 227 T HN 0.611 nan 8.240 nan 0.000 0.438 228 E N 2.281 122.545 120.200 0.107 0.000 2.055 228 E HA 0.390 4.743 4.350 0.006 0.000 0.274 228 E C -0.178 176.517 176.600 0.159 0.000 0.949 228 E CA -0.454 56.000 56.400 0.090 0.000 0.775 228 E CB 0.659 30.386 29.700 0.045 0.000 1.097 228 E HN 0.576 nan 8.360 nan 0.000 0.404 229 Q N 0.016 119.909 119.800 0.155 0.000 2.534 229 Q HA 0.305 4.649 4.340 0.006 0.000 0.290 229 Q C 0.321 176.391 176.000 0.117 0.000 0.991 229 Q CA -0.848 55.069 55.803 0.190 0.000 0.783 229 Q CB 0.853 29.848 28.738 0.429 0.000 1.470 229 Q HN 0.296 nan 8.270 nan 0.000 0.406 230 T N -2.749 111.874 114.554 0.115 0.000 2.951 230 T HA -0.007 4.347 4.350 0.006 0.000 0.268 230 T C 1.155 175.908 174.700 0.089 0.000 1.073 230 T CA 0.868 63.005 62.100 0.061 0.000 1.134 230 T CB -0.376 68.523 68.868 0.051 0.000 0.884 230 T HN 0.934 nan 8.240 nan 0.000 0.479 231 V N 1.100 121.093 119.914 0.132 0.000 3.525 231 V HA -0.267 3.857 4.120 0.006 0.000 0.200 231 V C 1.836 177.796 176.094 -0.224 0.000 0.451 231 V CA 0.845 63.059 62.300 -0.145 0.000 1.037 231 V CB -3.159 28.552 31.823 -0.188 0.000 1.164 231 V HN 0.665 nan 8.190 nan 0.000 1.195 232 S N 0.257 116.043 115.700 0.145 0.000 2.481 232 S HA -0.098 4.376 4.470 0.006 0.000 0.231 232 S C 1.452 176.241 174.600 0.314 0.000 0.996 232 S CA 1.268 59.659 58.200 0.319 0.000 0.942 232 S CB -0.175 63.321 63.200 0.494 0.000 0.768 232 S HN 0.987 nan 8.310 nan 0.000 0.520 233 W N 0.353 121.891 121.300 0.397 0.000 2.678 233 W HA 0.338 5.002 4.660 0.007 0.000 0.256 233 W C 1.377 178.058 176.519 0.269 0.000 1.280 233 W CA 0.586 58.050 57.345 0.199 0.000 1.345 233 W CB -0.713 28.915 29.460 0.280 0.000 1.118 233 W HN 0.364 nan 8.180 nan 0.000 0.629 234 A N 0.311 122.813 122.820 -0.530 0.000 1.988 234 A HA 0.073 4.397 4.320 0.006 0.000 0.201 234 A C 1.514 179.043 177.584 -0.092 0.000 1.410 234 A CA 1.007 52.805 52.037 -0.399 0.000 0.832 234 A CB -0.307 18.076 19.000 -1.027 0.000 0.981 234 A HN 0.213 nan 8.150 nan 0.000 0.492 235 Q N -0.686 119.011 119.800 -0.171 0.000 2.146 235 Q HA -0.336 4.008 4.340 0.006 0.000 0.412 235 Q C 1.512 177.683 176.000 0.284 0.000 0.668 235 Q CA 2.225 58.021 55.803 -0.013 0.000 0.931 235 Q CB -1.477 27.184 28.738 -0.127 0.000 2.824 235 Q HN 0.839 nan 8.270 nan 0.000 0.873 236 S N 0.073 115.999 115.700 0.377 0.000 2.584 236 S HA 0.123 4.596 4.470 0.006 0.000 0.240 236 S C 1.396 176.206 174.600 0.349 0.000 0.975 236 S CA 0.923 59.355 58.200 0.387 0.000 0.949 236 S CB 0.080 63.463 63.200 0.305 0.000 0.761 236 S HN 0.617 nan 8.310 nan 0.000 0.536 237 A N 0.684 123.674 122.820 0.285 0.000 2.220 237 A HA 0.657 4.981 4.320 0.006 0.000 0.211 237 A C 1.497 179.163 177.584 0.136 0.000 1.176 237 A CA 0.347 52.536 52.037 0.253 0.000 0.834 237 A CB 0.041 19.232 19.000 0.318 0.000 0.868 237 A HN 0.874 nan 8.150 nan 0.000 0.488 238 G N -2.025 106.813 108.800 0.062 0.000 5.181 238 G HA2 0.381 4.344 3.960 0.006 0.000 0.208 238 G HA3 0.381 4.344 3.960 0.006 0.000 0.208 238 G C 0.418 175.263 174.900 -0.092 0.000 0.786 238 G CA 0.588 45.682 45.100 -0.010 0.000 0.803 238 G HN 0.766 nan 8.290 nan 0.000 0.404 239 A N -0.003 122.782 122.820 -0.058 0.000 2.348 239 A HA 0.659 4.983 4.320 0.006 0.000 0.224 239 A C 0.890 178.352 177.584 -0.204 0.000 1.227 239 A CA 0.030 51.952 52.037 -0.191 0.000 0.885 239 A CB 0.375 19.162 19.000 -0.355 0.000 0.933 239 A HN 0.424 nan 8.150 nan 0.000 0.506 240 V N 1.229 121.083 119.914 -0.102 0.000 2.740 240 V HA 0.136 4.260 4.120 0.006 0.000 0.303 240 V C 0.070 176.003 176.094 -0.269 0.000 1.054 240 V CA 0.543 62.721 62.300 -0.204 0.000 1.106 240 V CB 1.024 32.577 31.823 -0.449 0.000 0.957 240 V HN 0.397 nan 8.190 nan 0.000 0.486 241 I N 3.857 124.251 120.570 -0.292 0.000 2.404 241 I HA 0.568 4.742 4.170 0.006 0.000 0.293 241 I C 0.188 176.058 176.117 -0.411 0.000 0.992 241 I CA 0.323 61.434 61.300 -0.316 0.000 1.149 241 I CB 1.798 39.685 38.000 -0.188 0.000 1.315 241 I HN 0.711 nan 8.210 nan 0.000 0.446 242 S N 3.163 118.514 115.700 -0.582 0.000 2.929 242 S HA 0.746 5.220 4.470 0.006 0.000 0.311 242 S C -1.032 173.111 174.600 -0.762 0.000 1.213 242 S CA -0.317 57.536 58.200 -0.578 0.000 0.908 242 S CB 1.694 64.606 63.200 -0.481 0.000 1.287 242 S HN 0.750 nan 8.310 nan 0.000 0.594 243 S N -0.463 114.960 115.700 -0.461 0.000 2.697 243 S HA 0.485 4.959 4.470 0.006 0.000 0.289 243 S C 1.017 175.694 174.600 0.129 0.000 1.149 243 S CA 0.286 58.379 58.200 -0.178 0.000 0.850 243 S CB 0.601 63.791 63.200 -0.016 0.000 1.151 243 S HN 1.035 nan 8.310 nan 0.000 0.491 244 T N -1.511 113.265 114.554 0.370 0.000 2.746 244 T HA -0.186 4.167 4.350 0.006 0.000 0.267 244 T C 1.709 176.542 174.700 0.222 0.000 1.039 244 T CA 1.607 63.911 62.100 0.340 0.000 1.142 244 T CB -0.794 68.241 68.868 0.279 0.000 0.866 244 T HN 0.697 nan 8.240 nan 0.000 0.444 245 Q N 0.849 120.745 119.800 0.159 0.000 2.084 245 Q HA -0.184 4.160 4.340 0.006 0.000 0.202 245 Q C 1.764 177.830 176.000 0.110 0.000 0.978 245 Q CA 1.923 57.798 55.803 0.120 0.000 0.844 245 Q CB -0.216 28.574 28.738 0.086 0.000 0.898 245 Q HN 0.483 nan 8.270 nan 0.000 0.426 246 D N 0.233 120.677 120.400 0.074 0.000 2.144 246 D HA -0.094 4.549 4.640 0.006 0.000 0.200 246 D C 1.894 178.278 176.300 0.140 0.000 0.978 246 D CA 0.821 54.850 54.000 0.049 0.000 0.833 246 D CB -0.053 40.701 40.800 -0.077 0.000 0.961 246 D HN 0.287 nan 8.370 nan 0.000 0.470 247 L N 0.518 121.856 121.223 0.192 0.000 2.156 247 L HA -0.124 4.219 4.340 0.006 0.000 0.208 247 L C 1.794 178.899 176.870 0.393 0.000 1.095 247 L CA 0.836 55.875 54.840 0.331 0.000 0.770 247 L CB -0.171 42.134 42.059 0.410 0.000 0.914 247 L HN -0.088 nan 8.230 nan 0.000 0.439 248 D N -0.516 120.064 120.400 0.300 0.000 2.144 248 D HA -0.138 4.506 4.640 0.006 0.000 0.199 248 D C 2.172 178.600 176.300 0.214 0.000 0.984 248 D CA 1.429 55.591 54.000 0.270 0.000 0.834 248 D CB -0.038 40.883 40.800 0.202 0.000 0.955 248 D HN 0.188 nan 8.370 nan 0.000 0.465 249 T N 0.325 114.981 114.554 0.170 0.000 2.737 249 T HA -0.120 4.233 4.350 0.006 0.000 0.265 249 T C 1.686 176.444 174.700 0.096 0.000 1.038 249 T CA 0.609 62.782 62.100 0.121 0.000 1.144 249 T CB -0.468 68.463 68.868 0.105 0.000 0.866 249 T HN 0.103 nan 8.240 nan 0.000 0.434 250 F N 1.636 121.556 119.950 -0.050 0.000 2.043 250 F HA -0.123 4.408 4.527 0.005 0.000 0.297 250 F C 1.709 177.327 175.800 -0.302 0.000 1.121 250 F CA 1.253 59.117 58.000 -0.228 0.000 1.199 250 F CB -0.693 38.061 39.000 -0.410 0.000 0.968 250 F HN 0.099 nan 8.300 nan 0.000 0.478 251 F N 0.130 119.989 119.950 -0.152 0.000 2.293 251 F HA -0.116 4.415 4.527 0.007 0.000 0.300 251 F C 2.698 178.418 175.800 -0.133 0.000 1.086 251 F CA 1.402 59.266 58.000 -0.228 0.000 1.375 251 F CB -1.237 37.747 39.000 -0.026 0.000 1.045 251 F HN -0.075 nan 8.300 nan 0.000 0.516 252 S N -0.290 115.464 115.700 0.091 0.000 2.387 252 S HA -0.078 4.395 4.470 0.006 0.000 0.226 252 S C 2.355 176.945 174.600 -0.016 0.000 1.026 252 S CA 0.900 59.144 58.200 0.072 0.000 0.972 252 S CB -0.484 62.772 63.200 0.093 0.000 0.814 252 S HN 0.346 nan 8.310 nan 0.000 0.477 253 A N 1.280 124.048 122.820 -0.086 0.000 1.929 253 A HA 0.021 4.345 4.320 0.006 0.000 0.216 253 A C 2.074 179.553 177.584 -0.175 0.000 1.176 253 A CA 1.113 53.085 52.037 -0.108 0.000 0.628 253 A CB -0.619 18.323 19.000 -0.097 0.000 0.816 253 A HN 0.429 nan 8.150 nan 0.000 0.444 254 L N -0.793 120.233 121.223 -0.328 0.000 1.994 254 L HA -0.126 4.218 4.340 0.006 0.000 0.208 254 L C 2.164 178.940 176.870 -0.156 0.000 1.071 254 L CA 2.151 56.793 54.840 -0.330 0.000 0.745 254 L CB -0.527 41.201 42.059 -0.552 0.000 0.892 254 L HN 0.286 nan 8.230 nan 0.000 0.431 255 M N -0.479 119.068 119.600 -0.088 0.000 2.394 255 M HA -0.007 4.476 4.480 0.006 0.000 0.264 255 M C 2.164 178.435 176.300 -0.048 0.000 1.073 255 M CA 1.380 56.652 55.300 -0.048 0.000 1.111 255 M CB -1.578 31.036 32.600 0.023 0.000 1.401 255 M HN 0.626 nan 8.290 nan 0.000 0.448 256 S N -1.040 114.637 115.700 -0.039 0.000 2.575 256 S HA 0.356 4.829 4.470 0.006 0.000 0.215 256 S C 1.406 175.984 174.600 -0.037 0.000 0.966 256 S CA 0.380 58.564 58.200 -0.026 0.000 0.911 256 S CB -0.280 62.916 63.200 -0.008 0.000 0.780 256 S HN 0.635 nan 8.310 nan 0.000 0.514 257 G N 1.309 110.075 108.800 -0.056 0.000 2.132 257 G HA2 -0.237 3.726 3.960 0.006 0.000 0.228 257 G HA3 -0.237 3.726 3.960 0.006 0.000 0.228 257 G C 0.440 175.312 174.900 -0.047 0.000 1.000 257 G CA 0.270 45.338 45.100 -0.054 0.000 0.693 257 G HN 0.560 nan 8.290 nan 0.000 0.515 258 Q N -0.947 118.822 119.800 -0.051 0.000 2.360 258 Q HA 0.396 4.740 4.340 0.006 0.000 0.202 258 Q C 2.237 178.216 176.000 -0.036 0.000 0.915 258 Q CA 0.253 56.035 55.803 -0.036 0.000 0.943 258 Q CB 0.353 29.074 28.738 -0.028 0.000 1.064 258 Q HN 0.629 nan 8.270 nan 0.000 0.511 259 L N 0.100 121.290 121.223 -0.056 0.000 2.664 259 L HA 0.301 4.644 4.340 0.006 0.000 0.233 259 L C 0.570 177.425 176.870 -0.026 0.000 1.113 259 L CA 0.115 54.932 54.840 -0.039 0.000 0.896 259 L CB 0.438 42.454 42.059 -0.072 0.000 1.163 259 L HN 0.227 nan 8.230 nan 0.000 0.497 260 M N -3.318 116.260 119.600 -0.035 0.000 3.147 260 M HA 0.348 4.832 4.480 0.006 0.000 0.276 260 M C -0.739 175.540 176.300 -0.034 0.000 1.211 260 M CA -0.806 54.475 55.300 -0.030 0.000 0.820 260 M CB 1.474 34.055 32.600 -0.033 0.000 1.621 260 M HN -0.155 nan 8.290 nan 0.000 0.507 261 S N 0.754 116.435 115.700 -0.033 0.000 2.593 261 S HA 0.598 5.071 4.470 0.006 0.000 0.269 261 S C 1.035 175.611 174.600 -0.041 0.000 1.334 261 S CA -0.038 58.143 58.200 -0.033 0.000 1.015 261 S CB 1.286 64.468 63.200 -0.029 0.000 0.912 261 S HN 1.053 nan 8.310 nan 0.000 0.541 262 A N 2.211 125.008 122.820 -0.039 0.000 1.933 262 A HA 0.135 4.458 4.320 0.006 0.000 0.218 262 A C 2.407 179.961 177.584 -0.051 0.000 1.175 262 A CA 1.770 53.779 52.037 -0.046 0.000 0.628 262 A CB -1.669 17.308 19.000 -0.039 0.000 0.814 262 A HN 1.388 nan 8.150 nan 0.000 0.444 263 A N -1.273 121.520 122.820 -0.044 0.000 1.902 263 A HA -0.189 4.135 4.320 0.006 0.000 0.217 263 A C 2.107 179.659 177.584 -0.054 0.000 1.181 263 A CA 2.009 54.019 52.037 -0.045 0.000 0.623 263 A CB -0.421 18.558 19.000 -0.035 0.000 0.818 263 A HN 0.466 nan 8.150 nan 0.000 0.443 264 Q N -1.255 118.514 119.800 -0.052 0.000 2.187 264 Q HA 0.044 4.388 4.340 0.006 0.000 0.199 264 Q C 1.916 177.873 176.000 -0.072 0.000 0.957 264 Q CA 0.842 56.612 55.803 -0.055 0.000 0.857 264 Q CB -0.407 28.305 28.738 -0.043 0.000 0.929 264 Q HN 0.559 nan 8.270 nan 0.000 0.453 265 L N -0.017 121.159 121.223 -0.078 0.000 2.093 265 L HA -0.031 4.312 4.340 0.006 0.000 0.208 265 L C 1.829 178.616 176.870 -0.138 0.000 1.085 265 L CA 1.926 56.705 54.840 -0.101 0.000 0.755 265 L CB -0.808 41.194 42.059 -0.094 0.000 0.904 265 L HN 0.167 nan 8.230 nan 0.000 0.435 266 A N -1.500 121.246 122.820 -0.123 0.000 1.969 266 A HA -0.168 4.156 4.320 0.006 0.000 0.218 266 A C 2.137 179.615 177.584 -0.176 0.000 1.169 266 A CA 1.236 53.184 52.037 -0.147 0.000 0.635 266 A CB -0.393 18.545 19.000 -0.104 0.000 0.810 266 A HN 0.573 nan 8.150 nan 0.000 0.445 267 Q N -1.046 118.673 119.800 -0.135 0.000 2.079 267 Q HA -0.152 4.192 4.340 0.006 0.000 0.200 267 Q C 2.122 178.021 176.000 -0.169 0.000 0.974 267 Q CA 1.534 57.261 55.803 -0.126 0.000 0.840 267 Q CB -0.364 28.326 28.738 -0.079 0.000 0.898 267 Q HN 0.824 nan 8.270 nan 0.000 0.430 268 M N 0.487 119.985 119.600 -0.170 0.000 2.213 268 M HA -0.172 4.311 4.480 0.006 0.000 0.263 268 M C 0.759 176.821 176.300 -0.396 0.000 1.062 268 M CA 1.468 56.661 55.300 -0.179 0.000 1.105 268 M CB 0.212 32.747 32.600 -0.109 0.000 1.385 268 M HN 0.070 nan 8.290 nan 0.000 0.417 269 Q N 0.226 119.679 119.800 -0.577 0.000 2.217 269 Q HA 0.105 4.449 4.340 0.006 0.000 0.226 269 Q C -0.372 174.793 176.000 -1.391 0.000 0.875 269 Q CA -0.154 54.904 55.803 -1.240 0.000 0.974 269 Q CB 0.201 28.505 28.738 -0.724 0.000 1.079 269 Q HN 0.494 nan 8.270 nan 0.000 0.463 270 Q N 0.790 120.126 119.800 -0.774 0.000 2.441 270 Q HA 0.089 4.433 4.340 0.006 0.000 0.234 270 Q C -1.237 174.585 176.000 -0.296 0.000 1.078 270 Q CA -0.434 55.101 55.803 -0.446 0.000 0.907 270 Q CB 0.381 29.002 28.738 -0.195 0.000 1.269 270 Q HN 0.272 nan 8.270 nan 0.000 0.502 271 W N 2.703 124.047 121.300 0.074 0.000 2.303 271 W HA 0.151 4.815 4.660 0.005 0.000 0.318 271 W C 0.321 176.887 176.519 0.078 0.000 1.362 271 W CA -0.682 56.713 57.345 0.082 0.000 1.234 271 W CB 0.715 30.214 29.460 0.065 0.000 1.248 271 W HN 0.280 nan 8.180 nan 0.000 0.546 272 T N 2.684 117.452 114.554 0.356 0.000 2.829 272 T HA 0.217 4.571 4.350 0.006 0.000 0.282 272 T C 0.129 174.910 174.700 0.134 0.000 0.990 272 T CA -0.662 61.572 62.100 0.223 0.000 1.028 272 T CB 0.992 70.009 68.868 0.249 0.000 0.951 272 T HN 0.199 nan 8.240 nan 0.000 0.460 273 T N 2.994 117.591 114.554 0.072 0.000 2.834 273 T HA 0.159 4.513 4.350 0.006 0.000 0.298 273 T C 1.378 176.007 174.700 -0.118 0.000 0.966 273 T CA -0.329 61.768 62.100 -0.006 0.000 1.141 273 T CB 0.697 69.575 68.868 0.017 0.000 0.905 273 T HN 0.354 nan 8.240 nan 0.000 0.535 274 V N 3.559 123.349 119.914 -0.207 0.000 2.581 274 V HA 0.140 4.264 4.120 0.006 0.000 0.240 274 V C 0.845 176.873 176.094 -0.111 0.000 1.054 274 V CA 0.972 63.080 62.300 -0.320 0.000 1.076 274 V CB -0.333 31.274 31.823 -0.360 0.000 0.748 274 V HN 1.021 nan 8.190 nan 0.000 0.474 275 N N -2.926 115.721 118.700 -0.089 0.000 3.441 275 N HA 0.054 4.798 4.740 0.006 0.000 0.313 275 N C 0.548 176.019 175.510 -0.064 0.000 1.526 275 N CA 0.111 53.129 53.050 -0.053 0.000 0.871 275 N CB 0.439 38.901 38.487 -0.042 0.000 1.779 275 N HN -0.164 nan 8.380 nan 0.000 0.529 276 S N -1.108 114.558 115.700 -0.057 0.000 2.387 276 S HA -0.173 4.301 4.470 0.006 0.000 0.230 276 S C 1.298 175.844 174.600 -0.090 0.000 1.035 276 S CA 1.969 60.131 58.200 -0.063 0.000 1.014 276 S CB -1.002 62.166 63.200 -0.053 0.000 0.836 276 S HN 0.939 nan 8.310 nan 0.000 0.466 277 T N -1.652 112.835 114.554 -0.112 0.000 3.132 277 T HA 0.384 4.738 4.350 0.006 0.000 0.274 277 T C -0.010 174.569 174.700 -0.201 0.000 1.011 277 T CA -0.562 61.446 62.100 -0.153 0.000 0.899 277 T CB 0.099 68.877 68.868 -0.151 0.000 1.089 277 T HN 0.324 nan 8.240 nan 0.000 0.543 278 Q N -0.168 119.523 119.800 -0.181 0.000 2.421 278 Q HA 0.704 5.047 4.340 0.006 0.000 0.280 278 Q C -0.809 175.067 176.000 -0.207 0.000 1.085 278 Q CA -1.324 54.351 55.803 -0.213 0.000 0.807 278 Q CB 2.519 31.166 28.738 -0.151 0.000 1.405 278 Q HN 0.417 nan 8.270 nan 0.000 0.419 279 G N 0.288 108.935 108.800 -0.256 0.000 2.694 279 G HA2 0.616 4.580 3.960 0.006 0.000 0.290 279 G HA3 0.616 4.580 3.960 0.006 0.000 0.290 279 G C -2.338 172.601 174.900 0.065 0.000 1.386 279 G CA -0.316 44.703 45.100 -0.135 0.000 0.872 279 G HN 0.413 nan 8.290 nan 0.000 0.475 280 Y N -0.161 120.288 120.300 0.248 0.000 2.433 280 Y HA 0.591 5.144 4.550 0.006 0.000 0.337 280 Y C 0.542 176.787 175.900 0.575 0.000 1.026 280 Y CA 0.031 58.385 58.100 0.422 0.000 1.037 280 Y CB 2.057 40.711 38.460 0.323 0.000 1.245 280 Y HN 0.838 nan 8.280 nan 0.000 0.443 281 G N 3.577 112.676 108.800 0.497 0.000 3.374 281 G HA2 0.302 4.265 3.960 0.006 0.000 0.200 281 G HA3 0.302 4.265 3.960 0.006 0.000 0.200 281 G C -0.952 174.116 174.900 0.281 0.000 1.801 281 G CA -0.698 44.511 45.100 0.182 0.000 0.842 281 G HN 0.491 nan 8.290 nan 0.000 0.688 282 L N 1.449 122.754 121.223 0.136 0.000 2.321 282 L HA 0.481 4.825 4.340 0.006 0.000 0.272 282 L C 1.069 178.115 176.870 0.293 0.000 1.050 282 L CA 0.126 55.108 54.840 0.237 0.000 0.893 282 L CB 0.903 43.029 42.059 0.112 0.000 1.272 282 L HN 0.850 nan 8.230 nan 0.000 0.435 283 G N 2.564 111.660 108.800 0.494 0.000 2.198 283 G HA2 -0.283 3.680 3.960 0.006 0.000 0.260 283 G HA3 -0.283 3.680 3.960 0.006 0.000 0.260 283 G C -0.679 174.305 174.900 0.141 0.000 1.025 283 G CA 0.298 45.583 45.100 0.308 0.000 0.769 283 G HN 0.441 nan 8.290 nan 0.000 0.507 284 L N -0.851 120.303 121.223 -0.115 0.000 2.445 284 L HA 0.813 5.156 4.340 0.006 0.000 0.262 284 L C -0.068 176.684 176.870 -0.196 0.000 0.974 284 L CA -1.107 53.756 54.840 0.039 0.000 0.822 284 L CB 1.570 43.757 42.059 0.213 0.000 1.339 284 L HN 0.207 nan 8.230 nan 0.000 0.409 285 R N 2.882 123.307 120.500 -0.126 0.000 2.668 285 R HA 0.664 5.008 4.340 0.006 0.000 0.279 285 R C -0.907 175.335 176.300 -0.097 0.000 0.976 285 R CA -0.975 55.047 56.100 -0.131 0.000 0.978 285 R CB 2.005 32.244 30.300 -0.103 0.000 1.133 285 R HN 0.535 nan 8.270 nan 0.000 0.484 286 R N 1.668 121.915 120.500 -0.421 0.000 2.534 286 R HA 0.383 4.727 4.340 0.006 0.000 0.301 286 R C -0.967 175.013 176.300 -0.535 0.000 0.961 286 R CA -0.639 55.014 56.100 -0.746 0.000 0.871 286 R CB 1.375 30.776 30.300 -1.499 0.000 1.170 286 R HN 0.562 nan 8.270 nan 0.000 0.446 287 R N 2.430 122.578 120.500 -0.587 0.000 2.534 287 R HA 0.277 4.620 4.340 0.006 0.000 0.301 287 R C -1.280 174.700 176.300 -0.532 0.000 0.961 287 R CA -0.886 54.891 56.100 -0.538 0.000 0.871 287 R CB 1.845 31.727 30.300 -0.696 0.000 1.170 287 R HN 0.524 nan 8.270 nan 0.000 0.446 288 D N 4.103 124.264 120.400 -0.397 0.000 2.317 288 D HA 0.212 4.856 4.640 0.006 0.000 0.234 288 D C 0.273 176.406 176.300 -0.279 0.000 1.112 288 D CA -0.137 53.668 54.000 -0.325 0.000 0.840 288 D CB 1.300 41.952 40.800 -0.246 0.000 1.078 288 D HN 0.207 nan 8.370 nan 0.000 0.486 289 L N 1.060 122.119 121.223 -0.273 0.000 2.456 289 L HA 0.122 4.466 4.340 0.006 0.000 0.257 289 L C 2.043 178.823 176.870 -0.150 0.000 1.162 289 L CA -0.475 54.236 54.840 -0.215 0.000 0.808 289 L CB 0.914 42.849 42.059 -0.207 0.000 1.136 289 L HN 0.387 nan 8.230 nan 0.000 0.466 290 S N -0.622 115.006 115.700 -0.120 0.000 2.402 290 S HA -0.155 4.319 4.470 0.006 0.000 0.229 290 S C 1.596 176.153 174.600 -0.072 0.000 1.021 290 S CA 0.845 58.990 58.200 -0.091 0.000 0.974 290 S CB -0.769 62.383 63.200 -0.079 0.000 0.800 290 S HN 0.865 nan 8.310 nan 0.000 0.484 291 c N 0.828 119.389 118.600 -0.066 0.000 2.546 291 c HA 0.685 5.259 4.570 0.006 0.000 0.275 291 c C 1.792 175.853 174.090 -0.049 0.000 1.393 291 c CA -0.709 55.592 56.329 -0.047 0.000 1.703 291 c CB -1.625 40.866 42.510 -0.032 0.000 1.710 291 c HN 1.061 nan 8.230 nan 0.000 0.581 292 G N 0.948 109.707 108.800 -0.068 0.000 2.165 292 G HA2 -0.194 3.769 3.960 0.006 0.000 0.226 292 G HA3 -0.194 3.769 3.960 0.006 0.000 0.226 292 G C -0.249 174.607 174.900 -0.072 0.000 1.035 292 G CA 0.336 45.396 45.100 -0.067 0.000 0.744 292 G HN 1.204 nan 8.290 nan 0.000 0.501 293 I N -1.024 119.484 120.570 -0.104 0.000 2.785 293 I HA 0.827 5.001 4.170 0.006 0.000 0.302 293 I C -0.516 175.464 176.117 -0.228 0.000 1.069 293 I CA -0.940 60.288 61.300 -0.120 0.000 1.045 293 I CB 2.253 40.204 38.000 -0.081 0.000 1.236 293 I HN 0.020 nan 8.210 nan 0.000 0.429 294 S N 4.959 120.495 115.700 -0.273 0.000 2.501 294 S HA 0.699 5.173 4.470 0.006 0.000 0.301 294 S C -0.541 173.604 174.600 -0.758 0.000 1.096 294 S CA -0.627 57.274 58.200 -0.499 0.000 1.063 294 S CB 1.897 64.820 63.200 -0.462 0.000 1.042 294 S HN 0.559 nan 8.310 nan 0.000 0.494 295 V N 0.727 120.067 119.914 -0.957 0.000 2.815 295 V HA 0.752 4.876 4.120 0.006 0.000 0.314 295 V C -1.772 173.788 176.094 -0.891 0.000 1.064 295 V CA -0.902 60.851 62.300 -0.912 0.000 0.952 295 V CB 0.858 32.112 31.823 -0.949 0.000 1.020 295 V HN 0.822 nan 8.190 nan 0.000 0.439 296 Y N 1.563 121.894 120.300 0.053 0.000 2.409 296 Y HA 0.954 5.507 4.550 0.006 0.000 0.343 296 Y C 0.748 176.591 175.900 -0.095 0.000 0.973 296 Y CA 0.260 58.424 58.100 0.107 0.000 1.064 296 Y CB 2.350 40.879 38.460 0.114 0.000 1.207 296 Y HN 1.231 nan 8.280 nan 0.000 0.452 297 G N 0.654 109.262 108.800 -0.320 0.000 2.579 297 G HA2 0.228 4.191 3.960 0.006 0.000 0.080 297 G HA3 0.228 4.191 3.960 0.006 0.000 0.080 297 G C -1.815 172.510 174.900 -0.958 0.000 1.040 297 G CA -0.515 43.843 45.100 -1.237 0.000 1.118 297 G HN 0.675 nan 8.290 nan 0.000 0.485 298 H N -0.318 117.895 119.070 -1.427 0.000 3.043 298 H HA 0.540 5.100 4.556 0.006 0.000 0.317 298 H C -0.709 174.380 175.328 -0.398 0.000 1.321 298 H CA 0.465 56.169 56.048 -0.573 0.000 1.243 298 H CB 1.636 31.335 29.762 -0.105 0.000 1.924 298 H HN 0.933 nan 8.280 nan 0.000 0.527 299 T N 0.056 114.614 114.554 0.005 0.000 2.948 299 T HA 0.750 5.103 4.350 0.006 0.000 0.285 299 T C 0.364 175.160 174.700 0.160 0.000 1.019 299 T CA -0.651 61.437 62.100 -0.019 0.000 1.013 299 T CB 2.242 70.996 68.868 -0.190 0.000 1.117 299 T HN 0.673 nan 8.240 nan 0.000 0.533 300 G N 0.570 109.409 108.800 0.066 0.000 2.753 300 G HA2 0.594 4.558 3.960 0.006 0.000 0.297 300 G HA3 0.594 4.558 3.960 0.006 0.000 0.297 300 G C -0.897 174.101 174.900 0.164 0.000 1.430 300 G CA -0.833 44.362 45.100 0.158 0.000 1.040 300 G HN 1.058 nan 8.290 nan 0.000 0.530 301 T N -1.446 113.222 114.554 0.190 0.000 2.928 301 T HA 0.774 5.128 4.350 0.006 0.000 0.296 301 T C -1.097 173.723 174.700 0.200 0.000 1.000 301 T CA -0.944 61.291 62.100 0.226 0.000 0.989 301 T CB 1.906 70.918 68.868 0.241 0.000 1.005 301 T HN 1.109 nan 8.240 nan 0.000 0.442 302 V N 1.729 121.744 119.914 0.168 0.000 3.178 302 V HA 0.437 4.561 4.120 0.006 0.000 0.302 302 V C -1.235 174.892 176.094 0.056 0.000 1.262 302 V CA -1.129 61.302 62.300 0.219 0.000 1.030 302 V CB 2.612 34.591 31.823 0.260 0.000 1.074 302 V HN 1.033 nan 8.190 nan 0.000 0.438 303 Q N 2.263 122.035 119.800 -0.046 0.000 2.275 303 Q HA 0.407 4.751 4.340 0.006 0.000 0.293 303 Q C 1.041 176.854 176.000 -0.311 0.000 1.129 303 Q CA 1.601 57.214 55.803 -0.316 0.000 0.971 303 Q CB 0.116 28.458 28.738 -0.659 0.000 1.098 303 Q HN 1.434 nan 8.270 nan 0.000 0.386 304 G N 1.643 110.188 108.800 -0.425 0.000 2.175 304 G HA2 -0.273 3.690 3.960 0.006 0.000 0.244 304 G HA3 -0.273 3.690 3.960 0.006 0.000 0.244 304 G C -0.635 173.823 174.900 -0.737 0.000 0.982 304 G CA -0.315 44.416 45.100 -0.615 0.000 0.641 304 G HN 0.513 nan 8.290 nan 0.000 0.527 305 Y N -1.106 119.064 120.300 -0.216 0.000 2.470 305 Y HA 0.677 5.231 4.550 0.006 0.000 0.341 305 Y C -0.808 175.051 175.900 -0.069 0.000 1.021 305 Y CA -1.353 56.682 58.100 -0.108 0.000 1.025 305 Y CB 1.605 40.077 38.460 0.020 0.000 1.266 305 Y HN 0.056 nan 8.280 nan 0.000 0.448 306 Y N 1.602 121.976 120.300 0.123 0.000 2.326 306 Y HA 0.570 5.123 4.550 0.006 0.000 0.331 306 Y C -0.213 175.713 175.900 0.043 0.000 0.962 306 Y CA -1.435 56.696 58.100 0.052 0.000 1.167 306 Y CB 2.117 40.608 38.460 0.051 0.000 1.148 306 Y HN 0.498 nan 8.280 nan 0.000 0.463 307 T N 3.987 118.641 114.554 0.168 0.000 2.863 307 T HA 0.543 4.897 4.350 0.006 0.000 0.285 307 T C -1.436 173.268 174.700 0.008 0.000 1.009 307 T CA -0.704 61.477 62.100 0.136 0.000 0.989 307 T CB 0.984 69.997 68.868 0.242 0.000 1.004 307 T HN 0.267 nan 8.240 nan 0.000 0.455 308 Y N 1.018 121.430 120.300 0.186 0.000 2.326 308 Y HA 0.590 5.143 4.550 0.006 0.000 0.329 308 Y C -0.103 175.927 175.900 0.216 0.000 0.973 308 Y CA -0.930 57.316 58.100 0.243 0.000 1.162 308 Y CB 1.770 40.380 38.460 0.250 0.000 1.147 308 Y HN 0.832 nan 8.280 nan 0.000 0.456 309 A N 4.946 127.851 122.820 0.142 0.000 2.410 309 A HA 0.816 5.139 4.320 0.006 0.000 0.289 309 A C -1.641 175.598 177.584 -0.575 0.000 1.200 309 A CA -0.399 51.644 52.037 0.010 0.000 0.751 309 A CB 0.133 19.245 19.000 0.186 0.000 1.161 309 A HN 0.592 nan 8.150 nan 0.000 0.459 310 F N 0.929 120.844 119.950 -0.058 0.000 2.620 310 F HA 0.836 5.367 4.527 0.006 0.000 0.320 310 F C 0.421 176.280 175.800 0.099 0.000 1.069 310 F CA -0.191 57.730 58.000 -0.132 0.000 0.953 310 F CB 2.557 41.495 39.000 -0.104 0.000 1.322 310 F HN 0.756 nan 8.300 nan 0.000 0.479 311 A N 0.413 123.377 122.820 0.240 0.000 2.556 311 A HA 0.727 5.051 4.320 0.006 0.000 0.294 311 A C -0.784 176.921 177.584 0.202 0.000 1.091 311 A CA -0.580 51.650 52.037 0.323 0.000 0.704 311 A CB 1.180 20.357 19.000 0.294 0.000 1.300 311 A HN 0.823 nan 8.150 nan 0.000 0.406 312 S N 0.264 116.122 115.700 0.262 0.000 2.608 312 S HA 0.272 4.746 4.470 0.006 0.000 0.261 312 S C 1.032 175.794 174.600 0.269 0.000 1.314 312 S CA 0.388 58.701 58.200 0.187 0.000 0.992 312 S CB 0.851 64.193 63.200 0.236 0.000 0.935 312 S HN 0.907 nan 8.310 nan 0.000 0.564 313 K N 1.059 121.632 120.400 0.289 0.000 2.127 313 K HA -0.208 4.116 4.320 0.006 0.000 0.208 313 K C 1.027 177.637 176.600 0.017 0.000 1.047 313 K CA 2.300 58.652 56.287 0.109 0.000 0.927 313 K CB -0.564 32.008 32.500 0.120 0.000 0.716 313 K HN 0.854 nan 8.250 nan 0.000 0.450 314 D N -2.331 118.108 120.400 0.066 0.000 2.349 314 D HA 0.153 4.796 4.640 0.006 0.000 0.214 314 D C 1.054 177.388 176.300 0.056 0.000 1.063 314 D CA 0.531 54.556 54.000 0.041 0.000 0.847 314 D CB 0.081 40.907 40.800 0.043 0.000 0.933 314 D HN 0.314 nan 8.370 nan 0.000 0.513 315 G N 0.902 109.758 108.800 0.094 0.000 2.184 315 G HA2 -0.427 3.537 3.960 0.006 0.000 0.264 315 G HA3 -0.427 3.537 3.960 0.006 0.000 0.264 315 G C 1.120 176.089 174.900 0.114 0.000 0.975 315 G CA 0.606 45.770 45.100 0.106 0.000 0.642 315 G HN 0.440 nan 8.290 nan 0.000 0.536 316 K N -0.483 119.985 120.400 0.113 0.000 2.148 316 K HA -0.004 4.319 4.320 0.006 0.000 0.204 316 K C 1.447 178.120 176.600 0.121 0.000 1.050 316 K CA 1.010 57.358 56.287 0.102 0.000 0.942 316 K CB 0.148 32.700 32.500 0.087 0.000 0.724 316 K HN 0.412 nan 8.250 nan 0.000 0.446 317 R N 1.068 121.675 120.500 0.178 0.000 2.513 317 R HA 0.153 4.496 4.340 0.006 0.000 0.301 317 R C -1.425 175.043 176.300 0.280 0.000 0.968 317 R CA -0.323 55.879 56.100 0.170 0.000 0.872 317 R CB 1.560 31.943 30.300 0.137 0.000 1.177 317 R HN -0.017 nan 8.270 nan 0.000 0.444 318 S N 1.904 117.722 115.700 0.198 0.000 2.568 318 S HA 0.666 5.140 4.470 0.006 0.000 0.293 318 S C -1.116 173.593 174.600 0.182 0.000 1.089 318 S CA -0.802 57.566 58.200 0.280 0.000 0.945 318 S CB 2.300 65.656 63.200 0.260 0.000 1.077 318 S HN 0.371 nan 8.310 nan 0.000 0.485 319 V N 1.295 121.365 119.914 0.259 0.000 2.808 319 V HA 0.767 4.891 4.120 0.006 0.000 0.308 319 V C -1.389 174.854 176.094 0.248 0.000 1.099 319 V CA -0.068 62.333 62.300 0.169 0.000 0.920 319 V CB 2.320 34.170 31.823 0.045 0.000 1.014 319 V HN 1.148 nan 8.190 nan 0.000 0.425 320 T N 5.881 120.564 114.554 0.215 0.000 2.890 320 T HA 0.804 5.157 4.350 0.006 0.000 0.295 320 T C -0.414 174.400 174.700 0.189 0.000 0.993 320 T CA 0.049 62.302 62.100 0.256 0.000 0.979 320 T CB 1.417 70.475 68.868 0.317 0.000 0.967 320 T HN 1.143 nan 8.240 nan 0.000 0.441 321 A N 3.662 126.600 122.820 0.197 0.000 2.337 321 A HA 0.953 5.277 4.320 0.006 0.000 0.331 321 A C -1.192 176.446 177.584 0.089 0.000 1.137 321 A CA -0.782 51.332 52.037 0.128 0.000 0.807 321 A CB 1.273 20.348 19.000 0.125 0.000 1.250 321 A HN 0.712 nan 8.150 nan 0.000 0.468 322 L N 1.090 122.308 121.223 -0.009 0.000 2.513 322 L HA 0.784 5.128 4.340 0.006 0.000 0.261 322 L C -1.039 175.823 176.870 -0.013 0.000 0.945 322 L CA -0.180 54.589 54.840 -0.118 0.000 0.848 322 L CB 1.509 43.218 42.059 -0.582 0.000 1.334 322 L HN 1.108 nan 8.230 nan 0.000 0.407 323 A N 3.270 126.134 122.820 0.074 0.000 2.356 323 A HA 0.575 4.899 4.320 0.006 0.000 0.310 323 A C -0.225 177.398 177.584 0.065 0.000 1.075 323 A CA -0.670 51.423 52.037 0.092 0.000 0.746 323 A CB 0.881 19.983 19.000 0.170 0.000 1.221 323 A HN 0.740 nan 8.150 nan 0.000 0.443 324 N N 1.705 120.419 118.700 0.023 0.000 3.091 324 N HA 0.172 4.916 4.740 0.006 0.000 0.301 324 N C -0.366 175.044 175.510 -0.168 0.000 1.325 324 N CA 0.251 53.251 53.050 -0.085 0.000 1.143 324 N CB 0.451 38.918 38.487 -0.033 0.000 1.450 324 N HN 0.445 nan 8.380 nan 0.000 0.542 325 T N -1.291 113.140 114.554 -0.205 0.000 2.853 325 T HA 0.601 4.955 4.350 0.006 0.000 0.311 325 T C -1.454 172.895 174.700 -0.586 0.000 1.307 325 T CA -0.494 61.442 62.100 -0.273 0.000 1.019 325 T CB 1.107 69.904 68.868 -0.119 0.000 1.264 325 T HN 0.426 nan 8.240 nan 0.000 0.497 326 S N 2.225 117.557 115.700 -0.615 0.000 2.732 326 S HA 0.658 5.132 4.470 0.006 0.000 0.293 326 S C -0.070 174.276 174.600 -0.423 0.000 1.159 326 S CA -0.385 57.246 58.200 -0.949 0.000 0.847 326 S CB 1.322 64.088 63.200 -0.724 0.000 1.169 326 S HN 1.138 nan 8.310 nan 0.000 0.501 327 N N 0.684 119.250 118.700 -0.223 0.000 2.758 327 N HA -0.190 4.554 4.740 0.006 0.000 0.248 327 N C -1.059 174.464 175.510 0.021 0.000 1.076 327 N CA 0.930 53.953 53.050 -0.045 0.000 0.696 327 N CB -1.640 36.790 38.487 -0.096 0.000 0.979 327 N HN 0.780 nan 8.380 nan 0.000 0.550 328 N N -0.171 118.615 118.700 0.143 0.000 2.621 328 N HA 0.206 4.949 4.740 0.006 0.000 0.271 328 N C 0.982 176.622 175.510 0.216 0.000 1.181 328 N CA 0.070 53.205 53.050 0.143 0.000 0.805 328 N CB 0.844 39.402 38.487 0.118 0.000 1.351 328 N HN 0.055 nan 8.380 nan 0.000 0.539 329 V N 1.164 121.145 119.914 0.112 0.000 2.626 329 V HA -0.066 4.057 4.120 0.006 0.000 0.252 329 V C 1.659 177.765 176.094 0.021 0.000 1.067 329 V CA 1.215 63.547 62.300 0.052 0.000 1.081 329 V CB -0.377 31.460 31.823 0.023 0.000 0.686 329 V HN 0.385 nan 8.190 nan 0.000 0.468 330 N N 1.162 119.882 118.700 0.033 0.000 2.084 330 N HA -0.091 4.653 4.740 0.006 0.000 0.190 330 N C 1.853 177.375 175.510 0.020 0.000 1.030 330 N CA 1.825 54.884 53.050 0.015 0.000 0.849 330 N CB -0.600 37.894 38.487 0.011 0.000 1.012 330 N HN 0.492 nan 8.380 nan 0.000 0.423 331 V N 2.177 122.134 119.914 0.071 0.000 2.343 331 V HA -0.139 3.985 4.120 0.006 0.000 0.247 331 V C 2.463 178.569 176.094 0.019 0.000 1.051 331 V CA 0.927 63.286 62.300 0.097 0.000 1.036 331 V CB -0.457 31.491 31.823 0.208 0.000 0.654 331 V HN 0.319 nan 8.190 nan 0.000 0.451 332 L N 0.435 121.579 121.223 -0.131 0.000 1.989 332 L HA -0.260 4.083 4.340 0.006 0.000 0.211 332 L C 2.252 179.047 176.870 -0.125 0.000 1.071 332 L CA 2.563 57.134 54.840 -0.448 0.000 0.749 332 L CB -0.895 40.785 42.059 -0.632 0.000 0.890 332 L HN 0.504 nan 8.230 nan 0.000 0.431 333 N N -1.445 117.204 118.700 -0.084 0.000 2.084 333 N HA -0.177 4.566 4.740 0.006 0.000 0.190 333 N C 1.567 177.030 175.510 -0.079 0.000 1.030 333 N CA 1.775 54.788 53.050 -0.061 0.000 0.849 333 N CB -0.093 38.363 38.487 -0.051 0.000 1.012 333 N HN 0.328 nan 8.380 nan 0.000 0.423 334 T N 1.276 115.793 114.554 -0.061 0.000 2.684 334 T HA -0.088 4.266 4.350 0.006 0.000 0.267 334 T C 1.876 176.515 174.700 -0.101 0.000 1.036 334 T CA 0.971 63.032 62.100 -0.065 0.000 1.148 334 T CB -0.085 68.764 68.868 -0.032 0.000 0.863 334 T HN 0.179 nan 8.240 nan 0.000 0.436 335 M N 1.067 120.618 119.600 -0.083 0.000 2.279 335 M HA 0.060 4.543 4.480 0.006 0.000 0.264 335 M C 2.721 178.728 176.300 -0.488 0.000 1.062 335 M CA 0.907 56.127 55.300 -0.133 0.000 1.099 335 M CB -1.408 31.240 32.600 0.080 0.000 1.394 335 M HN 0.295 nan 8.290 nan 0.000 0.426 336 A N 0.169 122.610 122.820 -0.632 0.000 2.076 336 A HA -0.155 4.169 4.320 0.006 0.000 0.220 336 A C 2.255 179.537 177.584 -0.503 0.000 1.160 336 A CA 1.190 52.685 52.037 -0.903 0.000 0.653 336 A CB -0.602 18.144 19.000 -0.424 0.000 0.801 336 A HN 0.472 nan 8.150 nan 0.000 0.455 337 R N -0.415 119.897 120.500 -0.314 0.000 2.189 337 R HA -0.078 4.266 4.340 0.006 0.000 0.218 337 R C 2.213 178.408 176.300 -0.175 0.000 1.074 337 R CA 1.493 57.471 56.100 -0.202 0.000 0.991 337 R CB -0.670 29.549 30.300 -0.135 0.000 0.883 337 R HN 0.783 nan 8.270 nan 0.000 0.457 338 T N -0.473 113.962 114.554 -0.200 0.000 2.849 338 T HA -0.115 4.238 4.350 0.006 0.000 0.270 338 T C 1.805 176.436 174.700 -0.116 0.000 1.066 338 T CA 0.802 62.820 62.100 -0.136 0.000 1.130 338 T CB -0.124 68.677 68.868 -0.111 0.000 0.864 338 T HN -0.017 nan 8.240 nan 0.000 0.481 339 L N 1.181 122.322 121.223 -0.137 0.000 2.093 339 L HA 0.080 4.423 4.340 0.006 0.000 0.208 339 L C 2.835 179.731 176.870 0.043 0.000 1.085 339 L CA 1.455 56.294 54.840 -0.001 0.000 0.755 339 L CB -0.893 41.072 42.059 -0.157 0.000 0.904 339 L HN 0.246 nan 8.230 nan 0.000 0.435 340 E N -0.743 119.418 120.200 -0.065 0.000 2.047 340 E HA -0.114 4.239 4.350 0.006 0.000 0.191 340 E C 2.279 178.853 176.600 -0.043 0.000 0.987 340 E CA 1.387 57.756 56.400 -0.052 0.000 0.799 340 E CB -0.176 29.473 29.700 -0.085 0.000 0.752 340 E HN 0.391 nan 8.360 nan 0.000 0.449 341 S N 1.047 116.703 115.700 -0.073 0.000 2.368 341 S HA -0.092 4.382 4.470 0.006 0.000 0.224 341 S C 2.103 176.622 174.600 -0.135 0.000 1.029 341 S CA 1.038 59.186 58.200 -0.087 0.000 0.988 341 S CB -0.130 63.019 63.200 -0.084 0.000 0.838 341 S HN 0.376 nan 8.310 nan 0.000 0.462 342 A N 0.525 123.231 122.820 -0.190 0.000 1.898 342 A HA 0.062 4.385 4.320 0.006 0.000 0.216 342 A C 1.766 179.052 177.584 -0.497 0.000 1.181 342 A CA 1.248 53.055 52.037 -0.385 0.000 0.620 342 A CB -0.573 18.135 19.000 -0.487 0.000 0.819 342 A HN 0.479 nan 8.150 nan 0.000 0.442 343 F N -1.615 118.274 119.950 -0.102 0.000 2.383 343 F HA 0.047 4.577 4.527 0.006 0.000 0.287 343 F C 2.427 178.178 175.800 -0.081 0.000 1.069 343 F CA 0.571 58.519 58.000 -0.087 0.000 1.402 343 F CB -0.466 38.477 39.000 -0.096 0.000 1.116 343 F HN 0.185 nan 8.300 nan 0.000 0.549 344 c N -0.121 118.529 118.600 0.084 0.000 2.495 344 c HA 0.518 5.092 4.570 0.006 0.000 0.275 344 c C 1.515 175.597 174.090 -0.012 0.000 1.392 344 c CA 0.524 56.866 56.329 0.022 0.000 1.766 344 c CB -1.283 41.224 42.510 -0.005 0.000 1.933 344 c HN 0.754 nan 8.230 nan 0.000 0.519 345 G N 0.678 109.455 108.800 -0.038 0.000 2.632 345 G HA2 -0.144 3.819 3.960 0.006 0.000 0.224 345 G HA3 -0.144 3.819 3.960 0.006 0.000 0.224 345 G C -0.719 174.158 174.900 -0.038 0.000 1.341 345 G CA -0.751 44.321 45.100 -0.046 0.000 0.880 345 G HN 0.362 nan 8.290 nan 0.000 0.566 346 K N 1.856 122.238 120.400 -0.030 0.000 2.451 346 K HA 0.247 4.571 4.320 0.006 0.000 0.280 346 K C -1.048 175.538 176.600 -0.023 0.000 1.020 346 K CA -0.368 55.904 56.287 -0.025 0.000 1.008 346 K CB 0.564 33.053 32.500 -0.019 0.000 0.917 346 K HN 0.554 nan 8.250 nan 0.000 0.478 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 347 P CB 0.000 31.684 31.700 -0.026 0.000 0.726