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 1i10_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLKDQLIYN LLKEEQTPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVIEDKLKGE MMDLQHGSLF LRTPKIVSGK DYNVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPNC KLLIVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH PLSCHGWVLG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPDLGTD KDKEQWKEVH KQVVESAYEV IKLKGYTSWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PVSTMIKGLY GIKDDVFLSV PCILGQNGIS DATA SEQUENCE DLVKVTLTSE EEARLKKSAD TLWGIQKELQ F 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 T N 0.735 115.287 114.554 -0.003 0.000 2.899 2 T HA 0.418 4.768 4.350 0.000 0.000 0.295 2 T C 1.330 176.029 174.700 -0.001 0.000 1.033 2 T CA 0.054 62.152 62.100 -0.004 0.000 1.084 2 T CB 0.714 69.578 68.868 -0.006 0.000 0.979 2 T HN 1.443 nan 8.240 nan 0.000 0.532 3 L N 1.394 122.616 121.223 -0.001 0.000 1.978 3 L HA -0.125 4.215 4.340 0.000 0.000 0.218 3 L C 2.642 179.513 176.870 0.002 0.000 1.075 3 L CA 2.149 56.990 54.840 0.001 0.000 0.767 3 L CB -1.033 41.026 42.059 -0.001 0.000 0.890 3 L HN 0.956 nan 8.230 nan 0.000 0.434 4 K N -0.993 119.406 120.400 -0.001 0.000 2.044 4 K HA -0.273 4.047 4.320 0.000 0.000 0.210 4 K C 1.991 178.591 176.600 0.000 0.000 1.049 4 K CA 2.018 58.305 56.287 -0.001 0.000 0.927 4 K CB -0.379 32.117 32.500 -0.006 0.000 0.713 4 K HN 0.505 nan 8.250 nan 0.000 0.443 5 D N 0.311 120.708 120.400 -0.005 0.000 2.144 5 D HA -0.158 4.482 4.640 0.000 0.000 0.199 5 D C 1.845 178.151 176.300 0.011 0.000 0.984 5 D CA 1.364 55.359 54.000 -0.007 0.000 0.834 5 D CB 0.100 40.892 40.800 -0.013 0.000 0.955 5 D HN 0.317 nan 8.370 nan 0.000 0.465 6 Q N -0.962 118.846 119.800 0.013 0.000 2.230 6 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 6 Q C 1.892 177.909 176.000 0.028 0.000 0.963 6 Q CA 0.493 56.308 55.803 0.021 0.000 0.866 6 Q CB 0.163 28.909 28.738 0.014 0.000 0.931 6 Q HN 0.297 nan 8.270 nan 0.000 0.452 7 L N -0.324 120.914 121.223 0.025 0.000 2.168 7 L HA 0.190 4.530 4.340 0.000 0.000 0.203 7 L C 0.307 177.203 176.870 0.043 0.000 1.078 7 L CA 1.183 56.040 54.840 0.027 0.000 0.780 7 L CB 0.548 42.617 42.059 0.017 0.000 0.939 7 L HN -0.053 nan 8.230 nan 0.000 0.451 8 I N -0.672 119.926 120.570 0.047 0.000 2.436 8 I HA 0.176 4.346 4.170 0.000 0.000 0.289 8 I C -1.312 174.864 176.117 0.098 0.000 1.010 8 I CA -0.732 60.608 61.300 0.067 0.000 1.098 8 I CB 1.642 39.664 38.000 0.037 0.000 1.266 8 I HN -0.028 nan 8.210 nan 0.000 0.434 9 Y N 7.505 127.804 120.300 -0.002 0.000 2.367 9 Y HA 0.299 4.849 4.550 0.000 0.000 0.342 9 Y C 0.139 176.038 175.900 -0.002 0.000 0.979 9 Y CA -0.394 57.705 58.100 -0.002 0.000 1.161 9 Y CB 0.712 39.171 38.460 -0.002 0.000 1.155 9 Y HN 0.591 nan 8.280 nan 0.000 0.503 10 N N 5.378 123.942 118.700 -0.227 0.000 2.514 10 N HA 0.029 4.769 4.740 0.000 0.000 0.277 10 N C -0.204 175.251 175.510 -0.092 0.000 1.126 10 N CA -0.084 52.897 53.050 -0.115 0.000 0.978 10 N CB 1.377 39.787 38.487 -0.129 0.000 1.106 10 N HN 0.878 nan 8.380 nan 0.000 0.461 11 L N 2.774 124.030 121.223 0.055 0.000 2.221 11 L HA 0.240 4.580 4.340 0.000 0.000 0.202 11 L C -0.314 176.573 176.870 0.028 0.000 1.074 11 L CA 0.806 55.701 54.840 0.091 0.000 0.795 11 L CB -0.212 41.912 42.059 0.108 0.000 0.960 11 L HN 0.678 nan 8.230 nan 0.000 0.458 12 L N -5.371 115.857 121.223 0.008 0.000 2.940 12 L HA 0.471 4.811 4.340 0.000 0.000 0.270 12 L C -0.152 176.714 176.870 -0.007 0.000 1.030 12 L CA -1.149 53.690 54.840 -0.001 0.000 0.928 12 L CB 0.758 42.823 42.059 0.010 0.000 1.506 12 L HN -0.173 nan 8.230 nan 0.000 0.405 13 K N 0.060 120.455 120.400 -0.009 0.000 3.860 13 K HA 0.573 4.893 4.320 0.000 0.000 0.165 13 K C 0.254 176.851 176.600 -0.004 0.000 1.146 13 K CA 1.347 57.628 56.287 -0.010 0.000 1.673 13 K CB 0.063 32.556 32.500 -0.013 0.000 2.306 13 K HN 0.813 nan 8.250 nan 0.000 0.504 14 E N -0.714 119.484 120.200 -0.003 0.000 3.010 14 E HA -0.311 4.039 4.350 0.000 0.000 0.383 14 E C -0.986 175.614 176.600 -0.001 0.000 1.454 14 E CA 1.436 57.836 56.400 -0.000 0.000 1.171 14 E CB -1.458 28.243 29.700 0.002 0.000 1.619 14 E HN 0.631 nan 8.360 nan 0.000 0.517 15 E N 2.007 122.207 120.200 0.001 0.000 7.375 15 E HA -0.271 4.079 4.350 0.000 0.000 0.453 15 E C 0.239 176.839 176.600 0.001 0.000 0.326 15 E CA 1.589 57.989 56.400 0.000 0.000 0.628 15 E CB -0.305 29.394 29.700 -0.002 0.000 0.945 15 E HN 0.483 nan 8.360 nan 0.000 0.319 16 Q N 0.036 119.838 119.800 0.002 0.000 1.457 16 Q HA 0.010 4.350 4.340 0.000 0.000 0.144 16 Q C -0.357 175.645 176.000 0.005 0.000 0.447 16 Q CA -0.308 55.497 55.803 0.003 0.000 0.783 16 Q CB 0.020 28.761 28.738 0.005 0.000 0.791 16 Q HN 0.496 nan 8.270 nan 0.000 0.152 17 T N 5.726 120.284 114.554 0.007 0.000 2.576 17 T HA 0.051 4.401 4.350 0.000 0.000 0.251 17 T C -2.441 172.263 174.700 0.008 0.000 1.050 17 T CA -0.093 62.013 62.100 0.009 0.000 1.286 17 T CB -0.162 68.712 68.868 0.009 0.000 1.028 17 T HN 0.047 nan 8.240 nan 0.000 0.509 18 P HA 0.266 nan 4.420 nan 0.000 0.275 18 P C 0.376 177.681 177.300 0.010 0.000 1.227 18 P CA -0.398 62.706 63.100 0.007 0.000 0.781 18 P CB 0.856 32.560 31.700 0.006 0.000 0.906 19 Q N 1.404 121.210 119.800 0.009 0.000 2.373 19 Q HA 0.127 4.467 4.340 0.000 0.000 0.210 19 Q C -0.070 175.937 176.000 0.012 0.000 0.913 19 Q CA 1.187 56.996 55.803 0.010 0.000 0.911 19 Q CB 0.019 28.763 28.738 0.010 0.000 1.040 19 Q HN 0.480 nan 8.270 nan 0.000 0.521 20 N N -0.191 118.517 118.700 0.012 0.000 2.639 20 N HA 0.114 4.854 4.740 0.000 0.000 0.265 20 N C -1.522 173.997 175.510 0.014 0.000 1.689 20 N CA -0.180 52.879 53.050 0.014 0.000 0.813 20 N CB 0.973 39.469 38.487 0.015 0.000 1.353 20 N HN -0.115 nan 8.380 nan 0.000 0.510 21 K N 1.400 121.809 120.400 0.015 0.000 2.143 21 K HA 0.521 4.841 4.320 0.000 0.000 0.272 21 K C -0.874 175.736 176.600 0.016 0.000 1.001 21 K CA -0.227 56.067 56.287 0.012 0.000 0.915 21 K CB 0.952 33.459 32.500 0.011 0.000 1.047 21 K HN 0.149 nan 8.250 nan 0.000 0.458 22 I N 2.159 122.736 120.570 0.011 0.000 2.689 22 I HA 0.268 4.438 4.170 0.000 0.000 0.299 22 I C -0.526 175.594 176.117 0.004 0.000 1.059 22 I CA -0.922 60.386 61.300 0.013 0.000 1.055 22 I CB 2.550 40.559 38.000 0.014 0.000 1.243 22 I HN 0.588 nan 8.210 nan 0.000 0.425 23 T N 4.131 118.688 114.554 0.006 0.000 2.841 23 T HA 0.525 4.875 4.350 0.000 0.000 0.283 23 T C -0.661 174.033 174.700 -0.010 0.000 1.000 23 T CA -0.443 61.651 62.100 -0.010 0.000 0.977 23 T CB 2.151 71.018 68.868 -0.003 0.000 0.979 23 T HN 0.189 nan 8.240 nan 0.000 0.446 24 V N 3.537 123.435 119.914 -0.025 0.000 2.384 24 V HA 0.462 4.582 4.120 0.000 0.000 0.287 24 V C -0.207 175.864 176.094 -0.038 0.000 1.020 24 V CA -0.772 61.514 62.300 -0.023 0.000 0.850 24 V CB 1.685 33.495 31.823 -0.022 0.000 0.987 24 V HN 0.686 nan 8.190 nan 0.000 0.436 25 V N 3.953 123.852 119.914 -0.024 0.000 2.350 25 V HA 0.868 4.988 4.120 0.000 0.000 0.276 25 V C 0.594 176.681 176.094 -0.011 0.000 1.028 25 V CA 0.278 62.564 62.300 -0.022 0.000 0.860 25 V CB 0.830 32.660 31.823 0.012 0.000 0.990 25 V HN 1.302 nan 8.190 nan 0.000 0.453 26 G N 3.654 112.442 108.800 -0.021 0.000 3.421 26 G HA2 0.005 3.965 3.960 0.000 0.000 0.686 26 G HA3 0.005 3.965 3.960 0.000 0.000 0.686 26 G C -0.470 174.407 174.900 -0.039 0.000 1.056 26 G CA -0.388 44.701 45.100 -0.018 0.000 0.891 26 G HN 1.649 nan 8.290 nan 0.000 0.514 27 V N 1.643 121.527 119.914 -0.050 0.000 2.993 27 V HA 0.722 4.842 4.120 0.000 0.000 0.377 27 V C 1.359 177.406 176.094 -0.078 0.000 1.318 27 V CA 0.686 62.950 62.300 -0.060 0.000 1.312 27 V CB -0.029 31.759 31.823 -0.058 0.000 1.342 27 V HN 1.580 nan 8.190 nan 0.000 0.544 28 G N 0.327 109.073 108.800 -0.089 0.000 2.489 28 G HA2 0.441 4.402 3.960 0.000 0.000 0.271 28 G HA3 0.441 4.402 3.960 0.000 0.000 0.271 28 G C 1.197 175.990 174.900 -0.178 0.000 1.427 28 G CA 0.033 45.052 45.100 -0.135 0.000 1.057 28 G HN 0.654 nan 8.290 nan 0.000 0.532 29 A N -1.471 121.181 122.820 -0.280 0.000 1.892 29 A HA -0.079 4.241 4.320 0.000 0.000 0.218 29 A C 2.565 180.006 177.584 -0.238 0.000 1.188 29 A CA 2.451 54.285 52.037 -0.337 0.000 0.631 29 A CB -0.889 17.744 19.000 -0.612 0.000 0.822 29 A HN 0.512 nan 8.150 nan 0.000 0.447 30 V N -0.312 119.502 119.914 -0.168 0.000 2.307 30 V HA -0.130 3.990 4.120 0.000 0.000 0.245 30 V C 2.837 178.879 176.094 -0.087 0.000 1.045 30 V CA 1.900 64.132 62.300 -0.114 0.000 1.024 30 V CB -1.476 30.308 31.823 -0.065 0.000 0.651 30 V HN 0.633 nan 8.190 nan 0.000 0.449 31 G N -0.257 108.498 108.800 -0.075 0.000 2.440 31 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 31 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 31 G C 1.492 176.363 174.900 -0.048 0.000 1.154 31 G CA 1.062 46.131 45.100 -0.050 0.000 0.767 31 G HN 0.345 nan 8.290 nan 0.000 0.552 32 M N 0.986 120.545 119.600 -0.068 0.000 2.319 32 M HA 0.189 4.669 4.480 0.000 0.000 0.265 32 M C 2.924 179.214 176.300 -0.017 0.000 1.068 32 M CA 0.909 56.185 55.300 -0.040 0.000 1.118 32 M CB -1.062 31.513 32.600 -0.043 0.000 1.395 32 M HN 0.310 nan 8.290 nan 0.000 0.435 33 A N -0.094 122.681 122.820 -0.076 0.000 1.898 33 A HA -0.149 4.171 4.320 0.000 0.000 0.216 33 A C 2.519 180.133 177.584 0.050 0.000 1.181 33 A CA 1.656 53.677 52.037 -0.026 0.000 0.620 33 A CB -1.169 17.713 19.000 -0.198 0.000 0.819 33 A HN 0.541 nan 8.150 nan 0.000 0.442 34 C N -0.910 118.396 119.300 0.009 0.000 2.413 34 C HA 0.009 4.469 4.460 0.000 0.000 0.277 34 C C 3.308 178.317 174.990 0.032 0.000 1.228 34 C CA 0.838 59.869 59.018 0.022 0.000 1.731 34 C CB -1.455 26.286 27.740 0.003 0.000 2.042 34 C HN 0.706 nan 8.230 nan 0.000 0.468 35 A N 0.350 123.183 122.820 0.022 0.000 1.859 35 A HA -0.228 4.092 4.320 0.000 0.000 0.217 35 A C 2.028 179.640 177.584 0.047 0.000 1.198 35 A CA 2.159 54.211 52.037 0.025 0.000 0.629 35 A CB -0.824 18.183 19.000 0.012 0.000 0.830 35 A HN 0.469 nan 8.150 nan 0.000 0.446 36 I N 0.251 120.864 120.570 0.072 0.000 2.194 36 I HA -0.223 3.947 4.170 0.000 0.000 0.246 36 I C 2.492 178.665 176.117 0.094 0.000 1.093 36 I CA 2.217 63.576 61.300 0.098 0.000 1.355 36 I CB -0.233 37.857 38.000 0.151 0.000 1.046 36 I HN 0.268 nan 8.210 nan 0.000 0.413 37 S N 0.099 115.859 115.700 0.101 0.000 2.402 37 S HA -0.041 4.429 4.470 0.000 0.000 0.229 37 S C 2.039 176.676 174.600 0.062 0.000 1.021 37 S CA 1.392 59.645 58.200 0.087 0.000 0.974 37 S CB -0.387 62.871 63.200 0.096 0.000 0.800 37 S HN 0.458 nan 8.310 nan 0.000 0.484 38 I N 1.217 121.819 120.570 0.053 0.000 2.286 38 I HA -0.115 4.055 4.170 0.000 0.000 0.245 38 I C 1.983 178.125 176.117 0.041 0.000 1.104 38 I CA 0.936 62.261 61.300 0.040 0.000 1.397 38 I CB -0.281 37.738 38.000 0.031 0.000 1.072 38 I HN 0.225 nan 8.210 nan 0.000 0.417 39 L N -0.142 121.108 121.223 0.045 0.000 2.083 39 L HA -0.209 4.131 4.340 0.000 0.000 0.209 39 L C 2.449 179.350 176.870 0.052 0.000 1.083 39 L CA 1.410 56.278 54.840 0.047 0.000 0.752 39 L CB -0.360 41.731 42.059 0.053 0.000 0.899 39 L HN 0.284 nan 8.230 nan 0.000 0.433 40 M N -1.014 118.620 119.600 0.056 0.000 2.619 40 M HA -0.088 4.392 4.480 0.000 0.000 0.251 40 M C 1.292 177.618 176.300 0.045 0.000 1.106 40 M CA 1.127 56.459 55.300 0.052 0.000 1.086 40 M CB -0.022 32.608 32.600 0.049 0.000 1.465 40 M HN 0.091 nan 8.290 nan 0.000 0.506 41 K N -0.020 120.406 120.400 0.043 0.000 2.373 41 K HA 0.056 4.376 4.320 0.000 0.000 0.202 41 K C -0.534 176.088 176.600 0.036 0.000 1.025 41 K CA -0.106 56.205 56.287 0.039 0.000 1.115 41 K CB 0.529 33.053 32.500 0.041 0.000 0.858 41 K HN 0.049 nan 8.250 nan 0.000 0.525 42 D N 0.823 121.245 120.400 0.036 0.000 2.708 42 D HA -0.204 4.436 4.640 0.000 0.000 0.236 42 D C 0.384 176.701 176.300 0.028 0.000 1.146 42 D CA 0.691 54.710 54.000 0.032 0.000 0.662 42 D CB -1.318 39.500 40.800 0.031 0.000 1.059 42 D HN 0.301 nan 8.370 nan 0.000 0.428 43 L N -1.657 119.583 121.223 0.029 0.000 2.492 43 L HA 0.223 4.563 4.340 0.000 0.000 0.223 43 L C 1.276 178.160 176.870 0.023 0.000 1.132 43 L CA 0.910 55.766 54.840 0.026 0.000 0.850 43 L CB -0.017 42.059 42.059 0.027 0.000 0.966 43 L HN 0.251 nan 8.230 nan 0.000 0.454 44 A N -0.328 122.505 122.820 0.021 0.000 2.515 44 A HA 0.458 4.778 4.320 0.000 0.000 0.296 44 A C -0.348 177.244 177.584 0.014 0.000 1.094 44 A CA -0.439 51.608 52.037 0.017 0.000 0.718 44 A CB 1.178 20.187 19.000 0.015 0.000 1.307 44 A HN 0.139 nan 8.150 nan 0.000 0.408 45 D N -0.168 120.239 120.400 0.011 0.000 2.392 45 D HA 0.103 4.743 4.640 0.000 0.000 0.206 45 D C 0.371 176.674 176.300 0.005 0.000 1.046 45 D CA 0.576 54.581 54.000 0.009 0.000 0.865 45 D CB 0.505 41.310 40.800 0.008 0.000 0.969 45 D HN 0.614 nan 8.370 nan 0.000 0.509 46 E N -0.440 119.761 120.200 0.003 0.000 2.331 46 E HA 0.486 4.836 4.350 0.000 0.000 0.275 46 E C -2.030 174.568 176.600 -0.004 0.000 0.895 46 E CA -0.999 55.399 56.400 -0.003 0.000 0.753 46 E CB 1.983 31.680 29.700 -0.006 0.000 1.216 46 E HN 0.012 nan 8.360 nan 0.000 0.434 47 L N 3.345 124.562 121.223 -0.010 0.000 2.381 47 L HA 0.805 5.145 4.340 0.000 0.000 0.274 47 L C -1.453 175.400 176.870 -0.028 0.000 0.988 47 L CA -0.299 54.533 54.840 -0.013 0.000 0.824 47 L CB 1.583 43.637 42.059 -0.008 0.000 1.263 47 L HN 0.632 nan 8.230 nan 0.000 0.410 48 A N 5.817 128.615 122.820 -0.037 0.000 2.337 48 A HA 0.873 5.193 4.320 0.000 0.000 0.329 48 A C -1.314 176.227 177.584 -0.072 0.000 1.146 48 A CA -0.576 51.424 52.037 -0.061 0.000 0.800 48 A CB 0.928 19.884 19.000 -0.074 0.000 1.220 48 A HN 0.705 nan 8.150 nan 0.000 0.472 49 L N 1.885 123.054 121.223 -0.091 0.000 2.354 49 L HA 0.833 5.173 4.340 0.000 0.000 0.269 49 L C -0.375 176.405 176.870 -0.150 0.000 1.005 49 L CA -1.038 53.743 54.840 -0.099 0.000 0.819 49 L CB 1.830 43.842 42.059 -0.077 0.000 1.311 49 L HN 0.603 nan 8.230 nan 0.000 0.423 50 V N 0.362 120.175 119.914 -0.168 0.000 3.007 50 V HA 0.713 4.833 4.120 0.000 0.000 0.311 50 V C -1.839 174.171 176.094 -0.139 0.000 1.120 50 V CA -0.047 62.119 62.300 -0.224 0.000 0.980 50 V CB 2.355 33.894 31.823 -0.473 0.000 1.033 50 V HN 0.934 nan 8.190 nan 0.000 0.429 51 D N 1.589 121.923 120.400 -0.110 0.000 2.665 51 D HA 0.339 4.979 4.640 0.000 0.000 0.287 51 D C 0.338 176.627 176.300 -0.018 0.000 1.266 51 D CA 0.323 54.296 54.000 -0.045 0.000 0.830 51 D CB 2.541 43.314 40.800 -0.044 0.000 1.356 51 D HN 0.694 nan 8.370 nan 0.000 0.437 52 V N -0.735 119.186 119.914 0.012 0.000 3.174 52 V HA 0.321 4.441 4.120 0.000 0.000 0.254 52 V C 1.271 177.362 176.094 -0.005 0.000 1.120 52 V CA 0.304 62.616 62.300 0.019 0.000 1.114 52 V CB -0.237 31.603 31.823 0.028 0.000 0.756 52 V HN 0.367 nan 8.190 nan 0.000 0.467 53 I N 1.920 122.481 120.570 -0.015 0.000 2.329 53 I HA 0.163 4.333 4.170 0.000 0.000 0.295 53 I C 1.425 177.525 176.117 -0.028 0.000 1.109 53 I CA 0.118 61.405 61.300 -0.021 0.000 1.297 53 I CB 0.619 38.604 38.000 -0.025 0.000 1.433 53 I HN 0.266 nan 8.210 nan 0.000 0.509 54 E N 3.524 123.709 120.200 -0.025 0.000 2.085 54 E HA -0.248 4.102 4.350 0.000 0.000 0.194 54 E C 1.372 177.953 176.600 -0.032 0.000 0.994 54 E CA 1.735 58.117 56.400 -0.030 0.000 0.801 54 E CB 0.092 29.777 29.700 -0.024 0.000 0.743 54 E HN 0.779 nan 8.360 nan 0.000 0.453 55 D N 0.959 121.343 120.400 -0.027 0.000 2.123 55 D HA -0.189 4.451 4.640 0.000 0.000 0.200 55 D C 1.838 178.120 176.300 -0.030 0.000 0.976 55 D CA 1.041 55.026 54.000 -0.025 0.000 0.831 55 D CB -0.433 40.356 40.800 -0.019 0.000 0.974 55 D HN 0.036 nan 8.370 nan 0.000 0.469 56 K N -0.129 120.252 120.400 -0.032 0.000 2.026 56 K HA -0.127 4.193 4.320 0.000 0.000 0.208 56 K C 2.253 178.827 176.600 -0.043 0.000 1.048 56 K CA 0.787 57.053 56.287 -0.036 0.000 0.929 56 K CB -0.256 32.221 32.500 -0.039 0.000 0.713 56 K HN 0.093 nan 8.250 nan 0.000 0.439 57 L N 1.931 123.126 121.223 -0.047 0.000 2.012 57 L HA -0.206 4.135 4.340 0.000 0.000 0.210 57 L C 2.313 179.149 176.870 -0.058 0.000 1.073 57 L CA 1.948 56.755 54.840 -0.056 0.000 0.748 57 L CB -0.499 41.523 42.059 -0.062 0.000 0.891 57 L HN 0.151 nan 8.230 nan 0.000 0.431 58 K N -1.124 119.245 120.400 -0.053 0.000 2.057 58 K HA -0.111 4.209 4.320 0.000 0.000 0.206 58 K C 1.988 178.549 176.600 -0.064 0.000 1.050 58 K CA 1.220 57.473 56.287 -0.056 0.000 0.935 58 K CB -0.558 31.915 32.500 -0.045 0.000 0.715 58 K HN 0.507 nan 8.250 nan 0.000 0.439 59 G N 1.174 109.942 108.800 -0.053 0.000 2.440 59 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 59 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 59 G C 1.269 176.131 174.900 -0.064 0.000 1.154 59 G CA 0.618 45.686 45.100 -0.053 0.000 0.767 59 G HN 0.293 nan 8.290 nan 0.000 0.552 60 E N -0.034 120.132 120.200 -0.056 0.000 2.072 60 E HA -0.087 4.263 4.350 0.000 0.000 0.191 60 E C 2.367 178.926 176.600 -0.067 0.000 0.985 60 E CA 0.569 56.938 56.400 -0.051 0.000 0.801 60 E CB -0.449 29.224 29.700 -0.044 0.000 0.750 60 E HN 0.485 nan 8.360 nan 0.000 0.452 61 M N 0.086 119.640 119.600 -0.077 0.000 2.080 61 M HA -0.207 4.273 4.480 0.000 0.000 0.260 61 M C 2.283 178.504 176.300 -0.132 0.000 1.068 61 M CA 1.528 56.777 55.300 -0.086 0.000 1.109 61 M CB -0.095 32.457 32.600 -0.080 0.000 1.342 61 M HN 0.073 nan 8.290 nan 0.000 0.405 62 M N -0.340 119.150 119.600 -0.183 0.000 2.108 62 M HA -0.242 4.238 4.480 0.000 0.000 0.261 62 M C 1.720 177.698 176.300 -0.536 0.000 1.066 62 M CA 1.740 56.818 55.300 -0.370 0.000 1.107 62 M CB -0.747 31.651 32.600 -0.337 0.000 1.356 62 M HN 0.290 nan 8.290 nan 0.000 0.406 63 D N 0.647 120.888 120.400 -0.266 0.000 2.097 63 D HA -0.107 4.533 4.640 0.000 0.000 0.195 63 D C 2.004 178.276 176.300 -0.047 0.000 0.989 63 D CA 1.229 55.157 54.000 -0.121 0.000 0.827 63 D CB -0.080 40.705 40.800 -0.026 0.000 0.966 63 D HN 0.266 nan 8.370 nan 0.000 0.456 64 L N 0.101 121.296 121.223 -0.047 0.000 1.994 64 L HA -0.199 4.141 4.340 0.000 0.000 0.208 64 L C 2.687 179.555 176.870 -0.003 0.000 1.071 64 L CA 1.217 56.056 54.840 -0.001 0.000 0.745 64 L CB -0.514 41.540 42.059 -0.008 0.000 0.892 64 L HN 0.111 nan 8.230 nan 0.000 0.431 65 Q N -0.734 119.030 119.800 -0.061 0.000 2.135 65 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 65 Q C 1.980 178.020 176.000 0.067 0.000 0.981 65 Q CA 1.646 57.432 55.803 -0.028 0.000 0.856 65 Q CB -0.240 28.459 28.738 -0.065 0.000 0.902 65 Q HN 0.635 nan 8.270 nan 0.000 0.425 66 H N -1.582 117.493 119.070 0.008 0.000 2.543 66 H HA -0.048 4.508 4.556 0.000 0.000 0.286 66 H C 1.624 176.962 175.328 0.017 0.000 1.037 66 H CA 0.233 56.286 56.048 0.008 0.000 1.250 66 H CB 0.134 29.913 29.762 0.029 0.000 1.373 66 H HN 0.311 nan 8.280 nan 0.000 0.580 67 G N -0.813 108.084 108.800 0.162 0.000 3.189 67 G HA2 -0.053 3.907 3.960 0.000 0.000 0.225 67 G HA3 -0.053 3.907 3.960 0.000 0.000 0.225 67 G C 1.325 176.237 174.900 0.020 0.000 1.159 67 G CA -0.082 45.126 45.100 0.181 0.000 0.763 67 G HN 0.190 nan 8.290 nan 0.000 0.549 68 S N 0.699 116.374 115.700 -0.042 0.000 2.374 68 S HA -0.182 4.288 4.470 0.000 0.000 0.227 68 S C 2.194 176.693 174.600 -0.168 0.000 1.037 68 S CA 1.180 59.337 58.200 -0.071 0.000 1.024 68 S CB -0.231 62.940 63.200 -0.048 0.000 0.861 68 S HN 0.360 nan 8.310 nan 0.000 0.456 69 L N 1.169 122.168 121.223 -0.373 0.000 2.137 69 L HA -0.076 4.264 4.340 0.000 0.000 0.213 69 L C 1.209 177.800 176.870 -0.465 0.000 1.085 69 L CA 1.790 56.317 54.840 -0.522 0.000 0.760 69 L CB -0.803 40.754 42.059 -0.838 0.000 0.893 69 L HN 0.357 nan 8.230 nan 0.000 0.434 70 F N -1.503 118.460 119.950 0.020 0.000 2.695 70 F HA 0.304 4.831 4.527 0.000 0.000 0.303 70 F C 0.635 176.446 175.800 0.017 0.000 1.091 70 F CA -0.571 57.439 58.000 0.017 0.000 1.300 70 F CB -0.074 38.936 39.000 0.018 0.000 1.071 70 F HN -0.113 nan 8.300 nan 0.000 0.578 71 L N 0.110 121.392 121.223 0.099 0.000 2.286 71 L HA 0.594 4.934 4.340 0.000 0.000 0.265 71 L C 0.574 177.467 176.870 0.038 0.000 1.012 71 L CA -1.125 53.761 54.840 0.077 0.000 0.818 71 L CB 1.397 43.497 42.059 0.068 0.000 1.337 71 L HN -0.177 nan 8.230 nan 0.000 0.438 72 R N 0.322 120.844 120.500 0.037 0.000 2.865 72 R HA 0.281 4.621 4.340 0.000 0.000 0.370 72 R C -0.964 175.347 176.300 0.020 0.000 1.168 72 R CA -0.152 55.963 56.100 0.024 0.000 1.058 72 R CB 0.456 30.773 30.300 0.027 0.000 1.419 72 R HN 0.478 nan 8.270 nan 0.000 0.580 73 T N 2.492 117.056 114.554 0.017 0.000 3.068 73 T HA 0.203 4.553 4.350 0.000 0.000 0.364 73 T C -1.714 172.988 174.700 0.004 0.000 1.161 73 T CA -0.960 61.147 62.100 0.012 0.000 1.155 73 T CB 2.110 70.988 68.868 0.016 0.000 1.060 73 T HN 0.055 nan 8.240 nan 0.000 0.513 74 P HA 0.071 nan 4.420 nan 0.000 0.242 74 P C 0.032 177.328 177.300 -0.008 0.000 1.197 74 P CA 0.456 63.553 63.100 -0.005 0.000 0.765 74 P CB 0.526 32.224 31.700 -0.003 0.000 0.936 75 K N 0.434 120.830 120.400 -0.007 0.000 2.588 75 K HA 0.491 4.811 4.320 0.000 0.000 0.250 75 K C -1.531 175.060 176.600 -0.015 0.000 0.972 75 K CA -0.578 55.701 56.287 -0.012 0.000 0.821 75 K CB 1.411 33.903 32.500 -0.013 0.000 1.249 75 K HN -0.165 nan 8.250 nan 0.000 0.442 76 I N 5.008 125.566 120.570 -0.020 0.000 2.466 76 I HA 0.455 4.625 4.170 0.000 0.000 0.289 76 I C -0.495 175.599 176.117 -0.038 0.000 1.026 76 I CA -1.053 60.230 61.300 -0.027 0.000 1.078 76 I CB 1.922 39.907 38.000 -0.025 0.000 1.249 76 I HN 0.403 nan 8.210 nan 0.000 0.429 77 V N 2.414 122.300 119.914 -0.047 0.000 3.160 77 V HA 0.983 5.103 4.120 0.000 0.000 0.310 77 V C -0.491 175.559 176.094 -0.074 0.000 1.181 77 V CA -0.488 61.777 62.300 -0.058 0.000 1.047 77 V CB 1.998 33.786 31.823 -0.059 0.000 1.068 77 V HN 0.844 nan 8.190 nan 0.000 0.441 78 S N -0.191 115.458 115.700 -0.085 0.000 2.615 78 S HA 1.021 5.491 4.470 0.000 0.000 0.269 78 S C -0.349 174.182 174.600 -0.115 0.000 1.161 78 S CA -0.148 57.990 58.200 -0.104 0.000 0.817 78 S CB 1.295 64.441 63.200 -0.091 0.000 1.131 78 S HN 2.668 nan 8.310 nan 0.000 0.467 79 G N 0.209 108.922 108.800 -0.144 0.000 2.411 79 G HA2 0.439 4.399 3.960 0.000 0.000 0.295 79 G HA3 0.439 4.399 3.960 0.000 0.000 0.295 79 G C -0.321 174.472 174.900 -0.179 0.000 1.542 79 G CA -0.264 44.752 45.100 -0.140 0.000 0.814 79 G HN 0.921 nan 8.290 nan 0.000 0.557 80 K N -0.560 119.766 120.400 -0.124 0.000 2.361 80 K HA 0.081 4.402 4.320 0.000 0.000 0.196 80 K C 0.025 176.560 176.600 -0.107 0.000 1.039 80 K CA 0.271 56.493 56.287 -0.108 0.000 1.001 80 K CB 0.416 32.904 32.500 -0.021 0.000 0.795 80 K HN 0.300 nan 8.250 nan 0.000 0.495 81 D N 0.637 120.976 120.400 -0.100 0.000 2.312 81 D HA -0.005 4.635 4.640 0.000 0.000 0.252 81 D C -0.059 176.124 176.300 -0.194 0.000 1.150 81 D CA -0.401 53.570 54.000 -0.048 0.000 0.870 81 D CB 0.594 41.367 40.800 -0.045 0.000 1.153 81 D HN 0.106 nan 8.370 nan 0.000 0.457 82 Y N 2.472 122.670 120.300 -0.170 0.000 2.632 82 Y HA -0.098 4.452 4.550 0.000 0.000 0.301 82 Y C 2.048 177.448 175.900 -0.834 0.000 1.172 82 Y CA 0.625 58.553 58.100 -0.287 0.000 1.328 82 Y CB -0.518 37.924 38.460 -0.031 0.000 1.016 82 Y HN 0.600 nan 8.280 nan 0.000 0.529 83 N N -0.160 118.001 118.700 -0.898 0.000 2.364 83 N HA -0.135 4.605 4.740 0.000 0.000 0.183 83 N C 1.575 176.796 175.510 -0.482 0.000 1.022 83 N CA 1.245 53.664 53.050 -1.051 0.000 0.883 83 N CB -0.624 37.548 38.487 -0.526 0.000 0.965 83 N HN 0.328 nan 8.380 nan 0.000 0.438 84 V N -0.753 118.960 119.914 -0.335 0.000 3.305 84 V HA -0.019 4.101 4.120 0.000 0.000 0.269 84 V C 1.971 177.963 176.094 -0.170 0.000 1.157 84 V CA 1.487 63.661 62.300 -0.209 0.000 1.157 84 V CB -1.070 30.643 31.823 -0.183 0.000 0.772 84 V HN 0.510 nan 8.190 nan 0.000 0.498 85 T N -2.196 112.244 114.554 -0.189 0.000 3.069 85 T HA 0.544 4.894 4.350 0.000 0.000 0.252 85 T C 0.875 175.582 174.700 0.012 0.000 1.053 85 T CA 0.371 62.430 62.100 -0.069 0.000 0.964 85 T CB -0.153 68.711 68.868 -0.007 0.000 1.005 85 T HN 0.963 nan 8.240 nan 0.000 0.532 86 A N 1.982 124.798 122.820 -0.005 0.000 2.565 86 A HA 0.307 4.627 4.320 0.000 0.000 0.237 86 A C 0.850 178.478 177.584 0.072 0.000 1.053 86 A CA 0.296 52.393 52.037 0.100 0.000 0.755 86 A CB -0.969 18.087 19.000 0.094 0.000 0.980 86 A HN 0.705 nan 8.150 nan 0.000 0.506 87 N N 0.032 118.787 118.700 0.091 0.000 2.725 87 N HA -0.150 4.590 4.740 0.000 0.000 0.249 87 N C -0.314 175.224 175.510 0.047 0.000 1.103 87 N CA 0.840 53.926 53.050 0.060 0.000 0.707 87 N CB -1.343 37.169 38.487 0.042 0.000 1.043 87 N HN 0.584 nan 8.380 nan 0.000 0.553 88 S N -0.123 115.611 115.700 0.057 0.000 2.565 88 S HA 0.180 4.650 4.470 0.000 0.000 0.276 88 S C 1.387 176.015 174.600 0.047 0.000 1.326 88 S CA -0.470 57.758 58.200 0.046 0.000 1.045 88 S CB 1.494 64.726 63.200 0.053 0.000 0.918 88 S HN 0.196 nan 8.310 nan 0.000 0.505 89 K N 0.604 121.026 120.400 0.036 0.000 2.186 89 K HA 0.230 4.550 4.320 0.000 0.000 0.202 89 K C -0.030 176.595 176.600 0.041 0.000 1.052 89 K CA 0.510 56.816 56.287 0.031 0.000 0.965 89 K CB 0.053 32.567 32.500 0.023 0.000 0.746 89 K HN 0.395 nan 8.250 nan 0.000 0.457 90 L N -0.013 121.237 121.223 0.044 0.000 2.464 90 L HA 0.423 4.763 4.340 0.000 0.000 0.266 90 L C -1.772 175.127 176.870 0.048 0.000 0.965 90 L CA -0.774 54.095 54.840 0.049 0.000 0.833 90 L CB 2.239 44.319 42.059 0.035 0.000 1.296 90 L HN -0.276 nan 8.230 nan 0.000 0.405 91 V N 6.149 126.098 119.914 0.058 0.000 2.487 91 V HA 0.559 4.679 4.120 0.000 0.000 0.298 91 V C -0.224 175.888 176.094 0.030 0.000 1.028 91 V CA -0.420 61.906 62.300 0.044 0.000 0.860 91 V CB 1.740 33.595 31.823 0.053 0.000 0.991 91 V HN 0.603 nan 8.190 nan 0.000 0.427 92 I N 5.657 126.237 120.570 0.015 0.000 2.406 92 I HA 0.521 4.691 4.170 0.000 0.000 0.290 92 I C -0.731 175.387 176.117 0.001 0.000 0.999 92 I CA -0.465 60.843 61.300 0.013 0.000 1.124 92 I CB 1.972 39.979 38.000 0.011 0.000 1.289 92 I HN 0.435 nan 8.210 nan 0.000 0.441 93 I N 5.483 126.057 120.570 0.007 0.000 2.328 93 I HA 0.206 4.376 4.170 0.000 0.000 0.287 93 I C 0.885 177.043 176.117 0.069 0.000 1.012 93 I CA 0.003 61.302 61.300 -0.001 0.000 1.195 93 I CB 1.634 39.558 38.000 -0.126 0.000 1.350 93 I HN 0.682 nan 8.210 nan 0.000 0.464 94 T N 1.551 116.135 114.554 0.051 0.000 3.043 94 T HA 0.411 4.761 4.350 0.000 0.000 0.272 94 T C 0.649 175.389 174.700 0.066 0.000 0.990 94 T CA -0.247 61.886 62.100 0.054 0.000 0.897 94 T CB 0.339 69.212 68.868 0.009 0.000 1.111 94 T HN 0.475 nan 8.240 nan 0.000 0.529 95 A N 0.613 123.485 122.820 0.086 0.000 2.425 95 A HA 0.724 5.044 4.320 0.000 0.000 0.242 95 A C 1.045 178.709 177.584 0.134 0.000 1.077 95 A CA 0.438 52.529 52.037 0.091 0.000 0.781 95 A CB -0.639 18.418 19.000 0.095 0.000 1.020 95 A HN 1.641 nan 8.150 nan 0.000 0.494 96 G N -1.249 107.603 108.800 0.086 0.000 2.354 96 G HA2 0.541 4.501 3.960 0.000 0.000 0.582 96 G HA3 0.541 4.501 3.960 0.000 0.000 0.582 96 G C -0.183 174.738 174.900 0.035 0.000 1.316 96 G CA -0.194 44.953 45.100 0.079 0.000 0.995 96 G HN 2.132 nan 8.290 nan 0.000 0.573 97 A N -0.118 122.718 122.820 0.026 0.000 2.445 97 A HA 0.713 5.033 4.320 0.000 0.000 0.242 97 A C 0.943 178.533 177.584 0.009 0.000 1.075 97 A CA 1.116 53.160 52.037 0.012 0.000 0.777 97 A CB 0.132 19.138 19.000 0.011 0.000 1.013 97 A HN 1.513 nan 8.150 nan 0.000 0.493 98 R N 1.426 121.930 120.500 0.007 0.000 2.923 98 R HA 0.532 4.872 4.340 0.000 0.000 0.252 98 R C -0.880 175.432 176.300 0.019 0.000 1.130 98 R CA -0.885 55.222 56.100 0.012 0.000 1.043 98 R CB 0.758 31.063 30.300 0.009 0.000 1.205 98 R HN 0.702 nan 8.270 nan 0.000 0.495 99 Q N 1.442 121.255 119.800 0.022 0.000 2.311 99 Q HA 0.046 4.386 4.340 0.000 0.000 0.272 99 Q C -0.272 175.756 176.000 0.046 0.000 1.012 99 Q CA -0.007 55.816 55.803 0.032 0.000 0.891 99 Q CB 0.901 29.649 28.738 0.017 0.000 1.201 99 Q HN 0.329 nan 8.270 nan 0.000 0.391 100 Q N 1.355 121.187 119.800 0.052 0.000 2.308 100 Q HA 0.072 4.412 4.340 0.000 0.000 0.207 100 Q C -0.339 175.708 176.000 0.079 0.000 1.035 100 Q CA -0.196 55.641 55.803 0.057 0.000 1.008 100 Q CB 0.430 29.195 28.738 0.045 0.000 1.168 100 Q HN 0.595 nan 8.270 nan 0.000 0.565 101 E N -0.530 119.714 120.200 0.073 0.000 2.417 101 E HA 0.131 4.481 4.350 0.000 0.000 0.261 101 E C 0.423 177.082 176.600 0.098 0.000 1.000 101 E CA 0.803 57.256 56.400 0.089 0.000 0.919 101 E CB -0.096 29.640 29.700 0.060 0.000 0.955 101 E HN 0.755 nan 8.360 nan 0.000 0.455 102 G N 3.773 112.670 108.800 0.161 0.000 2.189 102 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 102 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 102 G C 0.193 175.176 174.900 0.137 0.000 0.975 102 G CA 0.586 45.747 45.100 0.102 0.000 0.644 102 G HN 0.631 nan 8.290 nan 0.000 0.537 103 E N 0.906 121.216 120.200 0.183 0.000 2.313 103 E HA 0.508 4.858 4.350 0.000 0.000 0.276 103 E C 0.669 177.398 176.600 0.215 0.000 1.031 103 E CA 0.094 56.579 56.400 0.141 0.000 0.857 103 E CB 0.643 30.395 29.700 0.088 0.000 1.040 103 E HN 0.221 nan 8.360 nan 0.000 0.408 104 S N 3.019 118.811 115.700 0.153 0.000 2.564 104 S HA 0.079 4.549 4.470 0.000 0.000 0.278 104 S C 0.953 175.602 174.600 0.082 0.000 1.333 104 S CA -0.179 58.111 58.200 0.151 0.000 1.048 104 S CB 0.697 63.952 63.200 0.091 0.000 0.900 104 S HN 0.613 nan 8.310 nan 0.000 0.505 105 R N 2.969 123.499 120.500 0.049 0.000 2.152 105 R HA 0.029 4.369 4.340 0.000 0.000 0.232 105 R C 1.818 178.130 176.300 0.020 0.000 1.117 105 R CA 1.278 57.389 56.100 0.017 0.000 0.981 105 R CB -0.397 29.902 30.300 -0.001 0.000 0.870 105 R HN 0.648 nan 8.270 nan 0.000 0.451 106 L N 0.575 121.815 121.223 0.027 0.000 2.362 106 L HA -0.126 4.214 4.340 0.000 0.000 0.219 106 L C 2.040 178.916 176.870 0.011 0.000 1.134 106 L CA 0.898 55.748 54.840 0.017 0.000 0.807 106 L CB -0.455 41.616 42.059 0.020 0.000 0.927 106 L HN 0.343 nan 8.230 nan 0.000 0.447 107 N N 0.408 119.119 118.700 0.018 0.000 2.494 107 N HA -0.057 4.683 4.740 0.000 0.000 0.182 107 N C 1.622 177.136 175.510 0.007 0.000 1.076 107 N CA 0.238 53.296 53.050 0.013 0.000 0.908 107 N CB 0.244 38.744 38.487 0.022 0.000 0.967 107 N HN 0.372 nan 8.380 nan 0.000 0.449 108 L N 0.052 121.277 121.223 0.003 0.000 2.558 108 L HA 0.030 4.370 4.340 0.000 0.000 0.225 108 L C 2.180 179.037 176.870 -0.021 0.000 1.128 108 L CA -0.142 54.694 54.840 -0.006 0.000 0.868 108 L CB -0.062 41.993 42.059 -0.008 0.000 1.006 108 L HN 0.005 nan 8.230 nan 0.000 0.454 109 V N 0.598 120.499 119.914 -0.022 0.000 2.252 109 V HA -0.378 3.742 4.120 0.000 0.000 0.249 109 V C 2.620 178.700 176.094 -0.024 0.000 1.056 109 V CA 2.526 64.806 62.300 -0.033 0.000 1.022 109 V CB -0.016 31.795 31.823 -0.021 0.000 0.641 109 V HN 0.591 nan 8.190 nan 0.000 0.445 110 Q N -0.182 119.614 119.800 -0.007 0.000 2.167 110 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 110 Q C 2.245 178.251 176.000 0.010 0.000 0.970 110 Q CA 1.909 57.716 55.803 0.007 0.000 0.855 110 Q CB -0.339 28.403 28.738 0.006 0.000 0.911 110 Q HN 0.636 nan 8.270 nan 0.000 0.438 111 R N -0.595 119.907 120.500 0.003 0.000 2.075 111 R HA 0.010 4.350 4.340 0.000 0.000 0.232 111 R C 1.841 178.150 176.300 0.015 0.000 1.126 111 R CA 1.650 57.756 56.100 0.010 0.000 0.963 111 R CB -0.142 30.163 30.300 0.008 0.000 0.858 111 R HN 0.456 nan 8.270 nan 0.000 0.435 112 N N -0.457 118.231 118.700 -0.019 0.000 2.416 112 N HA -0.063 4.677 4.740 0.000 0.000 0.177 112 N C 1.546 177.009 175.510 -0.079 0.000 1.036 112 N CA 0.230 53.251 53.050 -0.049 0.000 0.901 112 N CB 0.342 38.747 38.487 -0.136 0.000 0.976 112 N HN -0.039 nan 8.380 nan 0.000 0.444 113 V N 1.815 121.690 119.914 -0.065 0.000 2.358 113 V HA -0.194 3.926 4.120 0.000 0.000 0.246 113 V C 1.746 177.892 176.094 0.086 0.000 1.047 113 V CA 1.420 63.712 62.300 -0.013 0.000 1.035 113 V CB -0.426 31.434 31.823 0.061 0.000 0.658 113 V HN 0.374 nan 8.190 nan 0.000 0.452 114 N N 0.177 118.927 118.700 0.083 0.000 2.166 114 N HA -0.077 4.663 4.740 0.000 0.000 0.186 114 N C 1.748 177.339 175.510 0.135 0.000 1.019 114 N CA 1.454 54.562 53.050 0.096 0.000 0.856 114 N CB -0.300 38.225 38.487 0.064 0.000 0.993 114 N HN 0.431 nan 8.380 nan 0.000 0.426 115 I N -0.016 120.653 120.570 0.165 0.000 2.179 115 I HA -0.238 3.932 4.170 0.000 0.000 0.242 115 I C 1.642 177.935 176.117 0.293 0.000 1.088 115 I CA 0.926 62.365 61.300 0.231 0.000 1.357 115 I CB -0.205 37.937 38.000 0.236 0.000 1.051 115 I HN -0.057 nan 8.210 nan 0.000 0.409 116 F N 1.405 121.352 119.950 -0.005 0.000 2.216 116 F HA -0.156 4.371 4.527 0.000 0.000 0.300 116 F C 2.393 178.128 175.800 -0.109 0.000 1.085 116 F CA 1.175 59.131 58.000 -0.074 0.000 1.326 116 F CB -0.677 38.250 39.000 -0.122 0.000 1.027 116 F HN -0.049 nan 8.300 nan 0.000 0.497 117 K N -1.118 119.345 120.400 0.104 0.000 2.152 117 K HA -0.227 4.093 4.320 0.000 0.000 0.206 117 K C 2.055 178.679 176.600 0.039 0.000 1.048 117 K CA 1.576 57.881 56.287 0.030 0.000 0.933 117 K CB -0.507 32.041 32.500 0.080 0.000 0.721 117 K HN 0.253 nan 8.250 nan 0.000 0.447 118 F N 1.044 120.955 119.950 -0.066 0.000 2.317 118 F HA 0.069 4.596 4.527 0.000 0.000 0.293 118 F C 1.767 177.441 175.800 -0.209 0.000 1.085 118 F CA 0.522 58.459 58.000 -0.105 0.000 1.390 118 F CB 0.077 39.045 39.000 -0.053 0.000 1.077 118 F HN -0.157 nan 8.300 nan 0.000 0.517 119 I N -0.104 120.291 120.570 -0.291 0.000 2.235 119 I HA -0.252 3.918 4.170 0.000 0.000 0.241 119 I C 2.195 177.958 176.117 -0.591 0.000 1.085 119 I CA 0.567 61.562 61.300 -0.507 0.000 1.378 119 I CB -0.400 37.422 38.000 -0.297 0.000 1.076 119 I HN 0.010 nan 8.210 nan 0.000 0.415 120 I N 1.085 121.361 120.570 -0.490 0.000 2.151 120 I HA -0.188 3.982 4.170 0.000 0.000 0.243 120 I C -0.159 175.689 176.117 -0.448 0.000 1.080 120 I CA 2.023 63.045 61.300 -0.463 0.000 1.339 120 I CB -2.982 34.774 38.000 -0.406 0.000 1.039 120 I HN 0.146 nan 8.210 nan 0.000 0.409 121 P HA -0.127 nan 4.420 nan 0.000 0.216 121 P C 1.402 178.447 177.300 -0.424 0.000 1.150 121 P CA 1.628 64.501 63.100 -0.378 0.000 0.837 121 P CB -0.170 31.337 31.700 -0.323 0.000 0.786 122 N N -1.191 117.149 118.700 -0.600 0.000 2.188 122 N HA -0.092 4.648 4.740 0.000 0.000 0.184 122 N C 1.514 176.818 175.510 -0.344 0.000 1.018 122 N CA 0.622 53.292 53.050 -0.632 0.000 0.858 122 N CB -0.400 37.334 38.487 -1.254 0.000 0.989 122 N HN -0.091 nan 8.380 nan 0.000 0.426 123 V N 0.837 120.536 119.914 -0.358 0.000 2.307 123 V HA -0.173 3.947 4.120 0.000 0.000 0.245 123 V C 2.353 178.423 176.094 -0.040 0.000 1.045 123 V CA 1.538 63.799 62.300 -0.066 0.000 1.024 123 V CB -0.465 31.288 31.823 -0.116 0.000 0.651 123 V HN 0.312 nan 8.190 nan 0.000 0.449 124 V N -0.859 118.947 119.914 -0.180 0.000 2.427 124 V HA -0.219 3.901 4.120 0.000 0.000 0.248 124 V C 2.334 178.377 176.094 -0.084 0.000 1.051 124 V CA 2.291 64.523 62.300 -0.113 0.000 1.048 124 V CB -0.912 30.720 31.823 -0.318 0.000 0.666 124 V HN 0.542 nan 8.190 nan 0.000 0.456 125 K N -0.453 119.816 120.400 -0.218 0.000 2.074 125 K HA -0.228 4.092 4.320 0.000 0.000 0.209 125 K C 2.047 178.396 176.600 -0.417 0.000 1.048 125 K CA 2.540 58.612 56.287 -0.359 0.000 0.926 125 K CB -0.405 31.758 32.500 -0.562 0.000 0.713 125 K HN 0.662 nan 8.250 nan 0.000 0.444 126 Y N -0.509 119.787 120.300 -0.006 0.000 2.476 126 Y HA 0.118 4.668 4.550 0.000 0.000 0.283 126 Y C 0.708 176.630 175.900 0.037 0.000 1.109 126 Y CA 0.112 58.225 58.100 0.022 0.000 1.246 126 Y CB 0.901 39.387 38.460 0.043 0.000 1.068 126 Y HN -0.121 nan 8.280 nan 0.000 0.552 127 S N 1.325 117.127 115.700 0.169 0.000 2.112 127 S HA 0.176 4.646 4.470 0.000 0.000 0.151 127 S C -2.047 172.657 174.600 0.174 0.000 1.723 127 S CA -0.950 57.339 58.200 0.148 0.000 1.263 127 S CB 0.652 63.941 63.200 0.150 0.000 1.194 127 S HN 0.105 nan 8.310 nan 0.000 0.419 128 P HA -0.061 nan 4.420 nan 0.000 0.221 128 P C 0.281 177.594 177.300 0.022 0.000 1.145 128 P CA 1.151 64.356 63.100 0.174 0.000 0.795 128 P CB 0.014 31.757 31.700 0.071 0.000 0.775 129 N N -1.028 117.656 118.700 -0.027 0.000 2.214 129 N HA 0.064 4.804 4.740 0.000 0.000 0.214 129 N C 0.545 175.989 175.510 -0.110 0.000 1.132 129 N CA -0.343 52.619 53.050 -0.146 0.000 0.856 129 N CB -0.233 38.202 38.487 -0.086 0.000 1.020 129 N HN 0.270 nan 8.380 nan 0.000 0.509 130 C N 0.265 119.571 119.300 0.011 0.000 2.700 130 C HA 0.377 4.837 4.460 0.000 0.000 0.397 130 C C 0.427 175.461 174.990 0.074 0.000 1.301 130 C CA -1.311 57.752 59.018 0.075 0.000 2.219 130 C CB 0.209 28.041 27.740 0.153 0.000 2.699 130 C HN 0.128 nan 8.230 nan 0.000 0.669 131 K N 1.616 122.065 120.400 0.081 0.000 2.172 131 K HA 0.636 4.956 4.320 0.000 0.000 0.276 131 K C -0.458 176.238 176.600 0.160 0.000 1.013 131 K CA -0.016 56.337 56.287 0.110 0.000 0.913 131 K CB 0.839 33.380 32.500 0.070 0.000 1.055 131 K HN 0.702 nan 8.250 nan 0.000 0.461 132 L N 3.519 124.870 121.223 0.214 0.000 2.282 132 L HA 0.440 4.780 4.340 0.000 0.000 0.288 132 L C -0.765 176.175 176.870 0.117 0.000 1.033 132 L CA -0.641 54.293 54.840 0.157 0.000 0.807 132 L CB 0.811 42.967 42.059 0.161 0.000 1.209 132 L HN 0.373 nan 8.230 nan 0.000 0.423 133 L N 5.212 126.481 121.223 0.076 0.000 2.343 133 L HA 0.506 4.846 4.340 0.000 0.000 0.278 133 L C -0.854 176.055 176.870 0.066 0.000 0.996 133 L CA -0.717 54.162 54.840 0.066 0.000 0.831 133 L CB 1.538 43.621 42.059 0.040 0.000 1.232 133 L HN 0.446 nan 8.230 nan 0.000 0.413 134 I N 5.338 125.961 120.570 0.089 0.000 2.385 134 I HA 0.265 4.435 4.170 0.000 0.000 0.294 134 I C 0.713 176.883 176.117 0.089 0.000 0.988 134 I CA -0.182 61.195 61.300 0.129 0.000 1.265 134 I CB 1.695 39.804 38.000 0.182 0.000 1.388 134 I HN 0.392 nan 8.210 nan 0.000 0.480 135 V N 2.472 122.446 119.914 0.100 0.000 3.229 135 V HA 0.070 4.190 4.120 0.000 0.000 0.239 135 V C 0.956 177.082 176.094 0.053 0.000 1.390 135 V CA 0.131 62.456 62.300 0.041 0.000 1.231 135 V CB 0.182 32.016 31.823 0.019 0.000 1.025 135 V HN 0.738 nan 8.190 nan 0.000 0.461 136 S N 2.517 118.285 115.700 0.114 0.000 2.554 136 S HA 0.045 4.515 4.470 0.000 0.000 0.290 136 S C 0.082 174.689 174.600 0.012 0.000 1.309 136 S CA 0.392 58.642 58.200 0.085 0.000 1.047 136 S CB 0.029 63.336 63.200 0.178 0.000 0.828 136 S HN 0.478 nan 8.310 nan 0.000 0.509 137 N N 2.338 121.040 118.700 0.003 0.000 2.472 137 N HA 0.422 5.162 4.740 0.000 0.000 0.289 137 N C -2.870 172.611 175.510 -0.049 0.000 1.156 137 N CA -1.769 51.284 53.050 0.005 0.000 0.940 137 N CB 0.864 39.377 38.487 0.044 0.000 1.200 137 N HN 0.263 nan 8.380 nan 0.000 0.511 138 P HA 0.044 nan 4.420 nan 0.000 0.281 138 P C 1.069 178.376 177.300 0.011 0.000 1.286 138 P CA -0.142 62.967 63.100 0.016 0.000 0.772 138 P CB 0.873 32.583 31.700 0.017 0.000 0.862 139 V N 3.565 123.516 119.914 0.062 0.000 2.453 139 V HA -0.240 3.880 4.120 0.000 0.000 0.252 139 V C 1.455 177.586 176.094 0.062 0.000 1.068 139 V CA 2.170 64.499 62.300 0.048 0.000 1.070 139 V CB -0.614 31.237 31.823 0.046 0.000 0.664 139 V HN 0.462 nan 8.190 nan 0.000 0.461 140 D N -0.381 120.078 120.400 0.097 0.000 2.162 140 D HA -0.062 4.578 4.640 0.000 0.000 0.203 140 D C 2.047 178.402 176.300 0.091 0.000 0.967 140 D CA 1.561 55.636 54.000 0.125 0.000 0.840 140 D CB 0.030 40.922 40.800 0.153 0.000 0.972 140 D HN 0.494 nan 8.370 nan 0.000 0.482 141 I N 0.986 121.592 120.570 0.060 0.000 2.353 141 I HA -0.175 3.995 4.170 0.000 0.000 0.248 141 I C 2.423 178.565 176.117 0.042 0.000 1.119 141 I CA 0.584 61.925 61.300 0.069 0.000 1.417 141 I CB -0.050 37.972 38.000 0.036 0.000 1.078 141 I HN -0.081 nan 8.210 nan 0.000 0.421 142 L N -0.008 121.165 121.223 -0.084 0.000 2.291 142 L HA -0.137 4.203 4.340 0.000 0.000 0.214 142 L C 2.474 179.294 176.870 -0.084 0.000 1.120 142 L CA 1.128 55.818 54.840 -0.250 0.000 0.799 142 L CB -0.833 40.892 42.059 -0.557 0.000 0.925 142 L HN 0.276 nan 8.230 nan 0.000 0.446 143 T N -1.116 113.400 114.554 -0.064 0.000 2.777 143 T HA -0.232 4.118 4.350 0.000 0.000 0.266 143 T C 1.677 176.104 174.700 -0.454 0.000 1.040 143 T CA 1.289 63.312 62.100 -0.129 0.000 1.141 143 T CB -0.317 68.509 68.868 -0.070 0.000 0.868 143 T HN 0.362 nan 8.240 nan 0.000 0.444 144 Y N 2.027 121.902 120.300 -0.708 0.000 2.145 144 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 144 Y C 2.205 178.048 175.900 -0.094 0.000 1.145 144 Y CA 0.761 58.456 58.100 -0.674 0.000 1.148 144 Y CB -0.696 37.647 38.460 -0.196 0.000 0.981 144 Y HN -0.042 nan 8.280 nan 0.000 0.507 145 V N 0.938 120.758 119.914 -0.157 0.000 2.287 145 V HA -0.346 3.774 4.120 0.000 0.000 0.248 145 V C 2.761 178.662 176.094 -0.321 0.000 1.053 145 V CA 1.982 64.085 62.300 -0.329 0.000 1.027 145 V CB -1.630 30.067 31.823 -0.210 0.000 0.646 145 V HN 0.611 nan 8.190 nan 0.000 0.447 146 A N -1.016 121.759 122.820 -0.074 0.000 1.902 146 A HA -0.291 4.029 4.320 0.000 0.000 0.217 146 A C 1.958 179.475 177.584 -0.113 0.000 1.181 146 A CA 2.020 54.024 52.037 -0.055 0.000 0.623 146 A CB -0.938 18.095 19.000 0.054 0.000 0.818 146 A HN 0.745 nan 8.150 nan 0.000 0.443 147 W N 0.989 122.141 121.300 -0.247 0.000 2.358 147 W HA -0.144 4.516 4.660 0.000 0.000 0.303 147 W C 1.885 178.304 176.519 -0.165 0.000 1.208 147 W CA 2.001 59.264 57.345 -0.136 0.000 1.274 147 W CB 0.040 29.479 29.460 -0.036 0.000 1.138 147 W HN 0.098 nan 8.180 nan 0.000 0.515 148 K N 0.140 120.301 120.400 -0.400 0.000 2.062 148 K HA -0.070 4.250 4.320 0.000 0.000 0.205 148 K C 2.024 178.377 176.600 -0.412 0.000 1.051 148 K CA 1.729 57.705 56.287 -0.518 0.000 0.941 148 K CB -0.883 31.429 32.500 -0.312 0.000 0.719 148 K HN 0.334 nan 8.250 nan 0.000 0.440 149 I N 1.194 121.506 120.570 -0.430 0.000 2.333 149 I HA -0.216 3.954 4.170 0.000 0.000 0.246 149 I C 2.374 178.295 176.117 -0.326 0.000 1.106 149 I CA 1.136 62.219 61.300 -0.361 0.000 1.411 149 I CB -0.255 37.508 38.000 -0.396 0.000 1.082 149 I HN 0.107 nan 8.210 nan 0.000 0.420 150 S N 0.528 115.999 115.700 -0.381 0.000 2.406 150 S HA 0.021 4.491 4.470 0.000 0.000 0.228 150 S C 1.861 176.280 174.600 -0.302 0.000 1.020 150 S CA 0.694 58.612 58.200 -0.469 0.000 0.965 150 S CB -0.201 62.503 63.200 -0.826 0.000 0.798 150 S HN 0.585 nan 8.310 nan 0.000 0.488 151 G N 0.557 109.207 108.800 -0.250 0.000 2.143 151 G HA2 -0.257 3.703 3.960 0.000 0.000 0.248 151 G HA3 -0.257 3.703 3.960 0.000 0.000 0.248 151 G C 0.011 174.987 174.900 0.126 0.000 0.991 151 G CA 0.073 45.094 45.100 -0.132 0.000 0.689 151 G HN 0.569 nan 8.290 nan 0.000 0.522 152 F N 1.709 121.636 119.950 -0.039 0.000 2.450 152 F HA 0.321 4.848 4.527 0.000 0.000 0.339 152 F C -0.611 175.326 175.800 0.228 0.000 1.146 152 F CA -1.974 56.081 58.000 0.092 0.000 1.267 152 F CB 0.855 39.935 39.000 0.135 0.000 1.178 152 F HN -0.031 nan 8.300 nan 0.000 0.585 153 P HA -0.011 nan 4.420 nan 0.000 0.272 153 P C -0.333 177.202 177.300 0.391 0.000 1.230 153 P CA -0.290 62.999 63.100 0.314 0.000 0.788 153 P CB 0.673 32.452 31.700 0.131 0.000 0.949 154 K N 1.905 122.494 120.400 0.316 0.000 2.288 154 K HA -0.125 4.195 4.320 0.000 0.000 0.201 154 K C 1.184 177.830 176.600 0.076 0.000 1.048 154 K CA 1.219 57.573 56.287 0.111 0.000 0.956 154 K CB -0.601 31.777 32.500 -0.203 0.000 0.746 154 K HN 0.341 nan 8.250 nan 0.000 0.461 155 N N 1.881 120.625 118.700 0.074 0.000 2.223 155 N HA -0.200 4.540 4.740 0.000 0.000 0.185 155 N C 1.107 176.666 175.510 0.082 0.000 1.016 155 N CA 1.002 54.082 53.050 0.051 0.000 0.863 155 N CB -0.318 38.186 38.487 0.028 0.000 0.983 155 N HN 0.304 nan 8.380 nan 0.000 0.429 156 R N 0.388 120.960 120.500 0.120 0.000 2.388 156 R HA 0.270 4.610 4.340 0.000 0.000 0.247 156 R C -0.442 176.028 176.300 0.282 0.000 0.931 156 R CA -0.062 56.124 56.100 0.143 0.000 1.082 156 R CB 0.719 31.021 30.300 0.004 0.000 1.135 156 R HN 0.037 nan 8.270 nan 0.000 0.525 157 V N 2.518 122.604 119.914 0.287 0.000 2.305 157 V HA 0.371 4.491 4.120 0.000 0.000 0.275 157 V C -0.370 175.876 176.094 0.253 0.000 1.020 157 V CA -0.558 61.928 62.300 0.310 0.000 0.811 157 V CB 1.329 33.404 31.823 0.419 0.000 1.031 157 V HN 0.112 nan 8.190 nan 0.000 0.439 158 I N 3.395 124.078 120.570 0.188 0.000 2.433 158 I HA 0.686 4.856 4.170 0.000 0.000 0.292 158 I C 0.834 177.031 176.117 0.134 0.000 1.001 158 I CA -0.438 60.956 61.300 0.156 0.000 1.119 158 I CB 2.003 40.068 38.000 0.107 0.000 1.289 158 I HN 0.602 nan 8.210 nan 0.000 0.438 159 G N 2.395 111.282 108.800 0.145 0.000 2.348 159 G HA2 0.332 4.292 3.960 0.000 0.000 0.312 159 G HA3 0.332 4.292 3.960 0.000 0.000 0.312 159 G C 0.880 175.816 174.900 0.061 0.000 1.126 159 G CA -0.326 44.837 45.100 0.104 0.000 0.865 159 G HN 0.760 nan 8.290 nan 0.000 0.474 160 S N 1.892 117.601 115.700 0.014 0.000 2.440 160 S HA 0.042 4.512 4.470 0.000 0.000 0.238 160 S C 2.067 176.642 174.600 -0.042 0.000 1.010 160 S CA 0.900 59.083 58.200 -0.029 0.000 0.972 160 S CB -0.777 62.382 63.200 -0.068 0.000 0.774 160 S HN 2.086 nan 8.310 nan 0.000 0.501 161 G N 0.940 109.716 108.800 -0.040 0.000 2.627 161 G HA2 -0.379 3.581 3.960 0.000 0.000 0.312 161 G HA3 -0.379 3.581 3.960 0.000 0.000 0.312 161 G C 0.746 175.647 174.900 0.002 0.000 1.299 161 G CA 0.424 45.531 45.100 0.013 0.000 0.989 161 G HN 0.807 nan 8.290 nan 0.000 0.547 162 C N 0.992 120.355 119.300 0.105 0.000 2.578 162 C HA 0.223 4.683 4.460 0.000 0.000 0.285 162 C C 2.378 177.431 174.990 0.105 0.000 1.297 162 C CA 0.505 59.607 59.018 0.141 0.000 1.690 162 C CB -1.938 25.889 27.740 0.145 0.000 1.773 162 C HN 0.705 nan 8.230 nan 0.000 0.594 163 N N 1.495 120.240 118.700 0.076 0.000 2.120 163 N HA -0.132 4.608 4.740 0.000 0.000 0.188 163 N C 1.611 177.152 175.510 0.052 0.000 1.024 163 N CA 1.250 54.344 53.050 0.075 0.000 0.852 163 N CB -0.188 38.336 38.487 0.061 0.000 1.003 163 N HN 0.415 nan 8.380 nan 0.000 0.424 164 L N 0.676 121.921 121.223 0.038 0.000 2.027 164 L HA -0.057 4.283 4.340 0.000 0.000 0.206 164 L C 1.125 178.059 176.870 0.107 0.000 1.074 164 L CA 1.922 56.794 54.840 0.055 0.000 0.745 164 L CB -1.009 41.064 42.059 0.023 0.000 0.898 164 L HN 0.144 nan 8.230 nan 0.000 0.433 165 D N -0.731 119.764 120.400 0.157 0.000 2.104 165 D HA -0.175 4.465 4.640 0.000 0.000 0.194 165 D C 2.190 178.582 176.300 0.153 0.000 0.994 165 D CA 1.676 55.783 54.000 0.178 0.000 0.830 165 D CB -0.190 40.730 40.800 0.200 0.000 0.959 165 D HN 0.336 nan 8.370 nan 0.000 0.452 166 S N 0.167 115.917 115.700 0.083 0.000 2.382 166 S HA -0.136 4.334 4.470 0.000 0.000 0.228 166 S C 2.113 176.755 174.600 0.071 0.000 1.027 166 S CA 0.939 59.147 58.200 0.014 0.000 0.991 166 S CB -0.361 62.745 63.200 -0.157 0.000 0.823 166 S HN 0.377 nan 8.310 nan 0.000 0.469 167 A N 1.890 124.746 122.820 0.061 0.000 1.933 167 A HA -0.102 4.218 4.320 0.000 0.000 0.218 167 A C 2.172 179.838 177.584 0.136 0.000 1.175 167 A CA 1.296 53.378 52.037 0.074 0.000 0.628 167 A CB -0.439 18.596 19.000 0.058 0.000 0.814 167 A HN 0.386 nan 8.150 nan 0.000 0.444 168 R N -2.026 118.566 120.500 0.153 0.000 2.070 168 R HA -0.103 4.237 4.340 0.000 0.000 0.233 168 R C 2.003 178.450 176.300 0.245 0.000 1.137 168 R CA 1.646 57.858 56.100 0.186 0.000 0.945 168 R CB -0.518 29.877 30.300 0.159 0.000 0.845 168 R HN 0.570 nan 8.270 nan 0.000 0.430 169 F N 1.569 121.575 119.950 0.093 0.000 2.126 169 F HA -0.224 4.303 4.527 0.000 0.000 0.299 169 F C 2.091 177.929 175.800 0.064 0.000 1.096 169 F CA 1.661 59.712 58.000 0.084 0.000 1.255 169 F CB 0.096 39.119 39.000 0.038 0.000 0.997 169 F HN -0.120 nan 8.300 nan 0.000 0.479 170 R N -1.687 118.947 120.500 0.222 0.000 2.153 170 R HA -0.138 4.202 4.340 0.000 0.000 0.218 170 R C 2.043 178.348 176.300 0.009 0.000 1.072 170 R CA 1.201 57.358 56.100 0.094 0.000 0.990 170 R CB -0.769 29.567 30.300 0.060 0.000 0.889 170 R HN 0.472 nan 8.270 nan 0.000 0.452 171 Y N 1.566 121.838 120.300 -0.046 0.000 2.145 171 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 171 Y C 1.753 177.596 175.900 -0.094 0.000 1.145 171 Y CA 1.420 59.473 58.100 -0.078 0.000 1.148 171 Y CB -0.237 38.189 38.460 -0.056 0.000 0.981 171 Y HN -0.096 nan 8.280 nan 0.000 0.507 172 L N -0.118 120.915 121.223 -0.316 0.000 2.093 172 L HA -0.210 4.130 4.340 0.000 0.000 0.208 172 L C 2.739 179.399 176.870 -0.349 0.000 1.085 172 L CA 1.692 56.287 54.840 -0.409 0.000 0.755 172 L CB -0.475 41.457 42.059 -0.211 0.000 0.904 172 L HN 0.407 nan 8.230 nan 0.000 0.435 173 M N -0.267 119.165 119.600 -0.280 0.000 2.132 173 M HA -0.108 4.372 4.480 0.000 0.000 0.263 173 M C 2.098 178.347 176.300 -0.085 0.000 1.065 173 M CA 2.110 57.344 55.300 -0.109 0.000 1.122 173 M CB -0.368 32.176 32.600 -0.092 0.000 1.365 173 M HN 0.216 nan 8.290 nan 0.000 0.411 174 G N -0.275 108.427 108.800 -0.164 0.000 2.408 174 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 174 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 174 G C 1.292 176.076 174.900 -0.193 0.000 1.150 174 G CA 0.970 45.980 45.100 -0.151 0.000 0.776 174 G HN 0.662 nan 8.290 nan 0.000 0.542 175 E N 0.307 120.303 120.200 -0.340 0.000 2.058 175 E HA -0.154 4.196 4.350 0.000 0.000 0.194 175 E C 2.595 179.078 176.600 -0.195 0.000 0.997 175 E CA 0.751 56.960 56.400 -0.319 0.000 0.801 175 E CB -0.117 29.291 29.700 -0.487 0.000 0.746 175 E HN 0.341 nan 8.360 nan 0.000 0.450 176 R N -0.243 120.148 120.500 -0.182 0.000 2.092 176 R HA -0.064 4.276 4.340 0.000 0.000 0.231 176 R C 2.273 178.564 176.300 -0.015 0.000 1.119 176 R CA 1.088 57.112 56.100 -0.126 0.000 0.970 176 R CB -0.068 30.124 30.300 -0.180 0.000 0.864 176 R HN 0.310 nan 8.270 nan 0.000 0.440 177 L N -0.965 120.270 121.223 0.020 0.000 2.585 177 L HA 0.254 4.594 4.340 0.000 0.000 0.226 177 L C 0.915 177.787 176.870 0.004 0.000 1.113 177 L CA 0.203 55.069 54.840 0.043 0.000 0.876 177 L CB 0.394 42.494 42.059 0.069 0.000 1.072 177 L HN 0.328 nan 8.230 nan 0.000 0.468 178 G N 1.252 110.035 108.800 -0.028 0.000 2.225 178 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 178 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 178 G C -0.257 174.638 174.900 -0.008 0.000 1.060 178 G CA 0.182 45.268 45.100 -0.024 0.000 0.833 178 G HN 0.135 nan 8.290 nan 0.000 0.498 179 V N 0.444 120.350 119.914 -0.014 0.000 2.808 179 V HA 0.425 4.545 4.120 0.000 0.000 0.308 179 V C 0.609 176.712 176.094 0.015 0.000 1.099 179 V CA -1.522 60.788 62.300 0.016 0.000 0.920 179 V CB 1.899 33.729 31.823 0.013 0.000 1.014 179 V HN 0.498 nan 8.190 nan 0.000 0.425 180 H N 5.884 124.939 119.070 -0.024 0.000 3.038 180 H HA 0.018 4.574 4.556 0.000 0.000 0.338 180 H C -1.770 173.536 175.328 -0.037 0.000 1.041 180 H CA -0.436 55.601 56.048 -0.018 0.000 1.394 180 H CB 1.852 31.610 29.762 -0.006 0.000 1.357 180 H HN 0.352 nan 8.280 nan 0.000 0.600 181 P HA -0.160 nan 4.420 nan 0.000 0.219 181 P C 1.811 179.169 177.300 0.097 0.000 1.146 181 P CA 0.591 63.666 63.100 -0.041 0.000 0.808 181 P CB 0.165 31.816 31.700 -0.083 0.000 0.779 182 L N -0.724 120.759 121.223 0.433 0.000 2.127 182 L HA -0.132 4.208 4.340 0.000 0.000 0.211 182 L C 1.811 178.678 176.870 -0.005 0.000 1.089 182 L CA 1.899 56.849 54.840 0.183 0.000 0.757 182 L CB -0.909 41.193 42.059 0.071 0.000 0.899 182 L HN -0.126 nan 8.230 nan 0.000 0.434 183 S N -2.288 113.403 115.700 -0.016 0.000 2.556 183 S HA 0.131 4.601 4.470 0.000 0.000 0.216 183 S C 0.431 174.831 174.600 -0.334 0.000 0.970 183 S CA -0.303 57.822 58.200 -0.126 0.000 0.912 183 S CB -0.208 62.995 63.200 0.005 0.000 0.790 183 S HN 0.335 nan 8.310 nan 0.000 0.504 184 C N 3.678 122.768 119.300 -0.350 0.000 2.273 184 C HA 0.487 4.947 4.460 0.000 0.000 0.328 184 C C 0.168 174.893 174.990 -0.442 0.000 1.275 184 C CA -1.129 57.719 59.018 -0.284 0.000 1.704 184 C CB -0.572 27.111 27.740 -0.096 0.000 2.326 184 C HN 0.484 nan 8.230 nan 0.000 0.517 185 H N 1.323 120.439 119.070 0.077 0.000 2.463 185 H HA 0.730 5.286 4.556 0.000 0.000 0.332 185 H C 0.278 175.664 175.328 0.097 0.000 1.127 185 H CA -0.111 55.971 56.048 0.057 0.000 1.238 185 H CB 2.007 31.834 29.762 0.109 0.000 1.478 185 H HN 0.943 nan 8.280 nan 0.000 0.499 186 G N 1.439 110.278 108.800 0.065 0.000 2.498 186 G HA2 0.281 4.241 3.960 0.000 0.000 0.301 186 G HA3 0.281 4.241 3.960 0.000 0.000 0.301 186 G C -2.245 172.435 174.900 -0.366 0.000 1.577 186 G CA -0.937 44.178 45.100 0.024 0.000 0.868 186 G HN 0.393 nan 8.290 nan 0.000 0.599 187 W N 0.738 121.830 121.300 -0.347 0.000 2.666 187 W HA 0.649 5.309 4.660 0.000 0.000 0.334 187 W C -0.303 175.915 176.519 -0.502 0.000 1.051 187 W CA -0.890 56.266 57.345 -0.315 0.000 1.224 187 W CB 2.487 31.835 29.460 -0.185 0.000 1.405 187 W HN 0.349 nan 8.180 nan 0.000 0.513 188 V N 4.871 124.685 119.914 -0.166 0.000 2.409 188 V HA 0.506 4.626 4.120 0.000 0.000 0.291 188 V C -0.055 176.025 176.094 -0.024 0.000 1.020 188 V CA -0.775 61.407 62.300 -0.197 0.000 0.848 188 V CB 0.868 32.624 31.823 -0.111 0.000 0.990 188 V HN 0.455 nan 8.190 nan 0.000 0.430 189 L N 3.339 124.522 121.223 -0.066 0.000 2.235 189 L HA 0.969 5.309 4.340 0.000 0.000 0.260 189 L C 0.934 177.787 176.870 -0.029 0.000 1.025 189 L CA -0.020 54.806 54.840 -0.023 0.000 0.836 189 L CB 2.026 44.033 42.059 -0.086 0.000 1.395 189 L HN 0.844 nan 8.230 nan 0.000 0.443 190 G N 0.716 109.506 108.800 -0.017 0.000 2.488 190 G HA2 -0.229 3.731 3.960 0.000 0.000 0.237 190 G HA3 -0.229 3.731 3.960 0.000 0.000 0.237 190 G C -0.359 174.578 174.900 0.061 0.000 1.209 190 G CA 0.063 45.165 45.100 0.002 0.000 0.929 190 G HN 0.779 nan 8.290 nan 0.000 0.578 191 E N 0.616 120.856 120.200 0.068 0.000 2.384 191 E HA 0.275 4.625 4.350 0.000 0.000 0.266 191 E C 0.110 176.780 176.600 0.118 0.000 1.012 191 E CA -0.166 56.291 56.400 0.095 0.000 0.901 191 E CB 0.303 30.046 29.700 0.073 0.000 0.967 191 E HN 0.680 nan 8.360 nan 0.000 0.435 192 H N 3.809 122.915 119.070 0.060 0.000 3.224 192 H HA 0.375 4.931 4.556 0.000 0.000 0.265 192 H C -0.145 175.208 175.328 0.042 0.000 1.461 192 H CA 0.970 57.049 56.048 0.051 0.000 1.509 192 H CB -0.264 29.525 29.762 0.045 0.000 1.686 192 H HN 0.640 nan 8.280 nan 0.000 0.514 193 G N 2.789 111.463 108.800 -0.210 0.000 2.356 193 G HA2 -0.094 3.866 3.960 0.000 0.000 0.281 193 G HA3 -0.094 3.866 3.960 0.000 0.000 0.281 193 G C -0.209 174.679 174.900 -0.020 0.000 1.246 193 G CA -0.183 44.822 45.100 -0.158 0.000 0.889 193 G HN 0.336 nan 8.290 nan 0.000 0.486 194 D N 0.418 120.842 120.400 0.040 0.000 2.264 194 D HA -0.028 4.612 4.640 0.000 0.000 0.208 194 D C 2.416 178.769 176.300 0.088 0.000 0.966 194 D CA 1.744 55.790 54.000 0.076 0.000 0.864 194 D CB 0.050 40.901 40.800 0.084 0.000 0.933 194 D HN 0.434 nan 8.370 nan 0.000 0.499 195 S N -0.371 115.378 115.700 0.081 0.000 2.597 195 S HA 0.086 4.556 4.470 0.000 0.000 0.224 195 S C 0.804 175.465 174.600 0.102 0.000 0.955 195 S CA -0.457 57.798 58.200 0.092 0.000 0.933 195 S CB -0.254 62.986 63.200 0.066 0.000 0.788 195 S HN 0.113 nan 8.310 nan 0.000 0.488 196 S N 1.076 116.856 115.700 0.134 0.000 2.560 196 S HA 0.350 4.820 4.470 0.000 0.000 0.276 196 S C -0.069 174.553 174.600 0.036 0.000 1.350 196 S CA -0.408 57.865 58.200 0.123 0.000 1.024 196 S CB 0.436 63.752 63.200 0.193 0.000 0.864 196 S HN 0.407 nan 8.310 nan 0.000 0.536 197 V N 3.352 123.192 119.914 -0.122 0.000 2.443 197 V HA 0.458 4.578 4.120 0.000 0.000 0.293 197 V C -2.417 173.389 176.094 -0.480 0.000 1.021 197 V CA -1.826 60.294 62.300 -0.300 0.000 0.848 197 V CB 1.514 33.215 31.823 -0.203 0.000 0.998 197 V HN 0.867 nan 8.190 nan 0.000 0.424 198 P HA 0.197 nan 4.420 nan 0.000 0.281 198 P C -0.335 176.378 177.300 -0.978 0.000 1.286 198 P CA -0.088 62.383 63.100 -1.048 0.000 0.772 198 P CB 1.364 32.198 31.700 -1.443 0.000 0.862 199 V N 5.417 124.940 119.914 -0.651 0.000 2.276 199 V HA 0.047 4.167 4.120 0.000 0.000 0.249 199 V C 1.176 177.106 176.094 -0.275 0.000 1.160 199 V CA -0.130 61.941 62.300 -0.381 0.000 1.042 199 V CB -0.994 30.710 31.823 -0.199 0.000 1.224 199 V HN 0.610 nan 8.190 nan 0.000 0.496 200 W N 2.126 123.414 121.300 -0.020 0.000 2.325 200 W HA -0.247 4.413 4.660 0.000 0.000 0.299 200 W C 2.690 179.222 176.519 0.021 0.000 1.215 200 W CA 1.350 58.710 57.345 0.025 0.000 1.244 200 W CB -0.426 29.058 29.460 0.040 0.000 1.140 200 W HN 0.683 nan 8.180 nan 0.000 0.523 201 S N -0.297 115.519 115.700 0.195 0.000 2.442 201 S HA -0.062 4.408 4.470 0.000 0.000 0.236 201 S C 1.804 176.456 174.600 0.088 0.000 1.007 201 S CA 1.284 59.556 58.200 0.120 0.000 0.965 201 S CB -0.812 62.430 63.200 0.071 0.000 0.773 201 S HN 0.240 nan 8.310 nan 0.000 0.504 202 G N 0.410 109.259 108.800 0.081 0.000 3.126 202 G HA2 0.335 4.295 3.960 0.000 0.000 0.224 202 G HA3 0.335 4.295 3.960 0.000 0.000 0.224 202 G C 0.199 175.203 174.900 0.173 0.000 1.142 202 G CA -0.475 44.684 45.100 0.099 0.000 0.759 202 G HN 0.558 nan 8.290 nan 0.000 0.550 203 M N 2.672 122.376 119.600 0.173 0.000 2.217 203 M HA 0.285 4.765 4.480 0.000 0.000 0.352 203 M C -0.583 175.814 176.300 0.162 0.000 1.376 203 M CA -0.056 55.367 55.300 0.206 0.000 1.107 203 M CB 0.323 33.081 32.600 0.264 0.000 1.723 203 M HN 0.336 nan 8.290 nan 0.000 0.461 204 N N 3.351 122.164 118.700 0.188 0.000 3.046 204 N HA 0.431 5.171 4.740 0.000 0.000 0.243 204 N C -2.279 173.348 175.510 0.194 0.000 1.452 204 N CA -0.794 52.349 53.050 0.157 0.000 0.882 204 N CB 1.608 40.185 38.487 0.151 0.000 1.425 204 N HN 0.459 nan 8.380 nan 0.000 0.517 205 V N 0.264 120.264 119.914 0.142 0.000 2.525 205 V HA 0.694 4.814 4.120 0.000 0.000 0.299 205 V C 0.709 176.884 176.094 0.135 0.000 1.034 205 V CA -0.025 62.358 62.300 0.139 0.000 0.863 205 V CB 0.573 32.433 31.823 0.061 0.000 0.999 205 V HN 1.270 nan 8.190 nan 0.000 0.423 206 A N 3.786 126.711 122.820 0.176 0.000 2.822 206 A HA 0.053 4.373 4.320 0.000 0.000 0.287 206 A C 1.693 179.324 177.584 0.079 0.000 1.479 206 A CA 1.310 53.416 52.037 0.115 0.000 0.779 206 A CB -1.577 17.469 19.000 0.076 0.000 1.022 206 A HN 2.736 nan 8.150 nan 0.000 0.532 207 G N -3.145 105.706 108.800 0.085 0.000 2.155 207 G HA2 0.077 4.037 3.960 0.000 0.000 0.257 207 G HA3 0.077 4.037 3.960 0.000 0.000 0.257 207 G C 0.930 175.860 174.900 0.048 0.000 0.983 207 G CA 0.939 46.067 45.100 0.047 0.000 0.676 207 G HN 2.399 nan 8.290 nan 0.000 0.528 208 V N 0.701 120.651 119.914 0.060 0.000 2.347 208 V HA 0.765 4.885 4.120 0.000 0.000 0.280 208 V C 0.739 176.860 176.094 0.045 0.000 1.021 208 V CA 0.184 62.510 62.300 0.044 0.000 0.847 208 V CB 1.374 33.218 31.823 0.035 0.000 0.990 208 V HN 1.085 nan 8.190 nan 0.000 0.444 209 S N 6.051 121.774 115.700 0.039 0.000 2.509 209 S HA 0.109 4.579 4.470 0.000 0.000 0.287 209 S C 0.970 175.584 174.600 0.025 0.000 1.248 209 S CA -0.361 57.864 58.200 0.042 0.000 1.089 209 S CB 0.443 63.666 63.200 0.038 0.000 0.900 209 S HN 0.779 nan 8.310 nan 0.000 0.496 210 L N 5.047 126.278 121.223 0.014 0.000 2.131 210 L HA 0.041 4.381 4.340 0.000 0.000 0.210 210 L C 2.399 179.254 176.870 -0.024 0.000 1.092 210 L CA 1.619 56.429 54.840 -0.050 0.000 0.759 210 L CB -0.668 41.314 42.059 -0.129 0.000 0.903 210 L HN 0.627 nan 8.230 nan 0.000 0.435 211 K N -0.911 119.504 120.400 0.025 0.000 2.103 211 K HA -0.076 4.244 4.320 0.000 0.000 0.204 211 K C 1.932 178.547 176.600 0.024 0.000 1.052 211 K CA 1.763 58.074 56.287 0.038 0.000 0.945 211 K CB -0.463 32.085 32.500 0.080 0.000 0.722 211 K HN 0.245 nan 8.250 nan 0.000 0.443 212 T N 1.767 116.336 114.554 0.024 0.000 2.777 212 T HA -0.042 4.308 4.350 0.000 0.000 0.266 212 T C 1.532 176.242 174.700 0.016 0.000 1.040 212 T CA 0.918 63.028 62.100 0.016 0.000 1.141 212 T CB -0.102 68.776 68.868 0.017 0.000 0.868 212 T HN 0.031 nan 8.240 nan 0.000 0.444 213 L N 0.304 121.542 121.223 0.025 0.000 2.046 213 L HA -0.036 4.304 4.340 0.000 0.000 0.208 213 L C 1.083 177.998 176.870 0.075 0.000 1.077 213 L CA 1.778 56.641 54.840 0.039 0.000 0.747 213 L CB -0.714 41.364 42.059 0.031 0.000 0.896 213 L HN 0.431 nan 8.230 nan 0.000 0.432 214 H N -0.717 118.316 119.070 -0.062 0.000 2.541 214 H HA 0.238 4.794 4.556 0.000 0.000 0.246 214 H C -1.875 173.407 175.328 -0.076 0.000 1.341 214 H CA -1.591 54.415 56.048 -0.070 0.000 1.469 214 H CB 1.064 30.759 29.762 -0.112 0.000 1.472 214 H HN -0.135 nan 8.280 nan 0.000 0.503 215 P HA -0.165 nan 4.420 nan 0.000 0.218 215 P C 0.597 177.787 177.300 -0.184 0.000 1.146 215 P CA 1.210 64.224 63.100 -0.144 0.000 0.820 215 P CB 0.351 31.977 31.700 -0.123 0.000 0.778 216 D N -1.397 118.803 120.400 -0.335 0.000 2.340 216 D HA 0.021 4.661 4.640 0.000 0.000 0.220 216 D C 0.772 176.999 176.300 -0.122 0.000 1.039 216 D CA 0.020 53.887 54.000 -0.220 0.000 0.866 216 D CB -0.319 40.343 40.800 -0.230 0.000 0.913 216 D HN 0.175 nan 8.370 nan 0.000 0.523 217 L N 0.538 121.730 121.223 -0.053 0.000 2.628 217 L HA 0.003 4.343 4.340 0.000 0.000 0.274 217 L C 1.454 178.002 176.870 -0.538 0.000 1.209 217 L CA 1.147 55.910 54.840 -0.129 0.000 0.930 217 L CB 0.096 42.081 42.059 -0.124 0.000 1.183 217 L HN 0.374 nan 8.230 nan 0.000 0.492 218 G N 2.276 110.587 108.800 -0.815 0.000 2.225 218 G HA2 -0.316 3.644 3.960 0.000 0.000 0.254 218 G HA3 -0.316 3.644 3.960 0.000 0.000 0.254 218 G C 0.384 174.960 174.900 -0.539 0.000 0.988 218 G CA 0.510 44.734 45.100 -1.461 0.000 0.625 218 G HN 0.864 nan 8.290 nan 0.000 0.527 219 T N -2.122 112.263 114.554 -0.281 0.000 2.824 219 T HA 0.543 4.893 4.350 0.000 0.000 0.277 219 T C 0.953 175.625 174.700 -0.045 0.000 0.975 219 T CA 0.412 62.447 62.100 -0.107 0.000 0.966 219 T CB 1.239 70.060 68.868 -0.077 0.000 1.054 219 T HN -0.038 nan 8.240 nan 0.000 0.533 220 D N -0.014 120.382 120.400 -0.006 0.000 2.312 220 D HA -0.031 4.609 4.640 0.000 0.000 0.211 220 D C 1.813 178.116 176.300 0.005 0.000 0.964 220 D CA 0.828 54.834 54.000 0.011 0.000 0.877 220 D CB 0.133 40.945 40.800 0.020 0.000 0.924 220 D HN 0.610 nan 8.370 nan 0.000 0.515 221 K N 1.177 121.573 120.400 -0.006 0.000 2.001 221 K HA -0.084 4.236 4.320 0.000 0.000 0.208 221 K C 0.765 177.372 176.600 0.013 0.000 1.048 221 K CA 0.628 56.913 56.287 -0.005 0.000 0.932 221 K CB -0.269 32.217 32.500 -0.023 0.000 0.715 221 K HN 0.187 nan 8.250 nan 0.000 0.437 222 D N 2.213 122.631 120.400 0.029 0.000 2.586 222 D HA -0.114 4.526 4.640 0.000 0.000 0.234 222 D C 0.107 176.472 176.300 0.108 0.000 1.132 222 D CA 0.556 54.621 54.000 0.108 0.000 0.860 222 D CB 0.841 41.801 40.800 0.266 0.000 1.159 222 D HN 0.050 nan 8.370 nan 0.000 0.490 223 K N 2.268 122.736 120.400 0.113 0.000 2.211 223 K HA -0.160 4.160 4.320 0.000 0.000 0.204 223 K C 1.623 178.259 176.600 0.061 0.000 1.047 223 K CA 1.200 57.532 56.287 0.074 0.000 0.935 223 K CB 0.115 32.658 32.500 0.072 0.000 0.728 223 K HN 0.569 nan 8.250 nan 0.000 0.452 224 E N 0.546 120.819 120.200 0.121 0.000 2.216 224 E HA -0.068 4.282 4.350 0.000 0.000 0.192 224 E C -0.200 176.335 176.600 -0.108 0.000 0.988 224 E CA 0.150 56.565 56.400 0.024 0.000 0.834 224 E CB 0.251 30.040 29.700 0.149 0.000 0.772 224 E HN 0.194 nan 8.360 nan 0.000 0.479 225 Q N -1.642 118.170 119.800 0.020 0.000 2.470 225 Q HA -0.199 4.141 4.340 0.000 0.000 0.290 225 Q C -0.279 175.676 176.000 -0.075 0.000 1.353 225 Q CA 0.268 56.054 55.803 -0.028 0.000 0.787 225 Q CB -1.914 26.779 28.738 -0.076 0.000 1.158 225 Q HN 0.471 nan 8.270 nan 0.000 0.426 226 W N 0.749 121.994 121.300 -0.091 0.000 2.421 226 W HA -0.113 4.547 4.660 0.000 0.000 0.270 226 W C 2.192 178.738 176.519 0.046 0.000 1.233 226 W CA 1.356 58.658 57.345 -0.072 0.000 1.226 226 W CB -0.046 29.323 29.460 -0.152 0.000 1.121 226 W HN 0.289 nan 8.180 nan 0.000 0.579 227 K N 1.028 121.519 120.400 0.151 0.000 2.211 227 K HA -0.258 4.062 4.320 0.000 0.000 0.204 227 K C 1.706 178.501 176.600 0.325 0.000 1.047 227 K CA 1.746 58.227 56.287 0.322 0.000 0.935 227 K CB -0.090 32.527 32.500 0.195 0.000 0.728 227 K HN 0.070 nan 8.250 nan 0.000 0.452 228 E N 0.247 120.537 120.200 0.150 0.000 2.338 228 E HA -0.109 4.241 4.350 0.000 0.000 0.197 228 E C 1.529 178.189 176.600 0.100 0.000 1.007 228 E CA 0.663 57.113 56.400 0.083 0.000 0.849 228 E CB 0.093 29.784 29.700 -0.014 0.000 0.774 228 E HN 0.098 nan 8.360 nan 0.000 0.506 229 V N 0.067 120.079 119.914 0.163 0.000 2.358 229 V HA -0.222 3.898 4.120 0.000 0.000 0.246 229 V C 2.205 178.457 176.094 0.263 0.000 1.047 229 V CA 2.100 64.470 62.300 0.116 0.000 1.035 229 V CB -0.663 31.196 31.823 0.060 0.000 0.658 229 V HN 0.478 nan 8.190 nan 0.000 0.452 230 H N 0.671 119.986 119.070 0.408 0.000 2.395 230 H HA -0.050 4.506 4.556 0.000 0.000 0.299 230 H C 2.162 177.637 175.328 0.245 0.000 1.070 230 H CA 1.472 57.755 56.048 0.392 0.000 1.356 230 H CB 0.030 30.045 29.762 0.422 0.000 1.401 230 H HN 0.201 nan 8.280 nan 0.000 0.524 231 K N 0.374 120.781 120.400 0.012 0.000 2.097 231 K HA -0.134 4.186 4.320 0.000 0.000 0.206 231 K C 2.188 178.769 176.600 -0.032 0.000 1.049 231 K CA 1.326 57.569 56.287 -0.073 0.000 0.933 231 K CB -0.114 32.397 32.500 0.017 0.000 0.717 231 K HN 0.568 nan 8.250 nan 0.000 0.442 232 Q N 0.496 120.309 119.800 0.023 0.000 2.079 232 Q HA -0.090 4.250 4.340 0.000 0.000 0.200 232 Q C 2.255 178.287 176.000 0.053 0.000 0.974 232 Q CA 1.005 56.830 55.803 0.037 0.000 0.840 232 Q CB -0.087 28.672 28.738 0.035 0.000 0.898 232 Q HN 0.035 nan 8.270 nan 0.000 0.430 233 V N 0.292 120.253 119.914 0.079 0.000 2.255 233 V HA -0.267 3.853 4.120 0.000 0.000 0.247 233 V C 2.234 178.351 176.094 0.037 0.000 1.051 233 V CA 1.659 64.024 62.300 0.108 0.000 1.018 233 V CB -0.536 31.438 31.823 0.251 0.000 0.641 233 V HN 0.202 nan 8.190 nan 0.000 0.445 234 V N -0.429 119.449 119.914 -0.060 0.000 2.490 234 V HA -0.228 3.892 4.120 0.000 0.000 0.250 234 V C 2.342 178.490 176.094 0.089 0.000 1.061 234 V CA 2.123 64.403 62.300 -0.033 0.000 1.064 234 V CB -0.519 31.235 31.823 -0.114 0.000 0.670 234 V HN 0.554 nan 8.190 nan 0.000 0.461 235 E N -0.109 120.152 120.200 0.101 0.000 2.474 235 E HA -0.036 4.314 4.350 0.000 0.000 0.194 235 E C 2.182 178.889 176.600 0.178 0.000 1.041 235 E CA 0.697 57.234 56.400 0.228 0.000 0.874 235 E CB -0.042 29.727 29.700 0.114 0.000 0.914 235 E HN 0.743 nan 8.360 nan 0.000 0.498 236 S N -0.205 115.538 115.700 0.071 0.000 2.368 236 S HA -0.165 4.305 4.470 0.000 0.000 0.225 236 S C 2.237 176.833 174.600 -0.008 0.000 1.030 236 S CA 0.950 59.173 58.200 0.038 0.000 0.999 236 S CB -0.393 62.830 63.200 0.038 0.000 0.844 236 S HN 0.269 nan 8.310 nan 0.000 0.459 237 A N 0.826 123.584 122.820 -0.104 0.000 1.933 237 A HA 0.019 4.339 4.320 0.000 0.000 0.218 237 A C 2.007 179.476 177.584 -0.191 0.000 1.175 237 A CA 1.426 53.344 52.037 -0.198 0.000 0.628 237 A CB -1.098 17.695 19.000 -0.346 0.000 0.814 237 A HN 0.692 nan 8.150 nan 0.000 0.444 238 Y N 0.135 120.429 120.300 -0.010 0.000 2.220 238 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 238 Y C 2.587 178.480 175.900 -0.012 0.000 1.129 238 Y CA 1.124 59.218 58.100 -0.010 0.000 1.161 238 Y CB -0.120 38.333 38.460 -0.013 0.000 0.997 238 Y HN 0.255 nan 8.280 nan 0.000 0.522 239 E N 0.015 120.303 120.200 0.148 0.000 2.077 239 E HA -0.145 4.205 4.350 0.000 0.000 0.193 239 E C 2.379 178.997 176.600 0.030 0.000 0.989 239 E CA 1.335 57.781 56.400 0.076 0.000 0.800 239 E CB -0.508 29.226 29.700 0.055 0.000 0.746 239 E HN 0.322 nan 8.360 nan 0.000 0.452 240 V N 1.574 121.491 119.914 0.004 0.000 2.453 240 V HA -0.180 3.940 4.120 0.000 0.000 0.247 240 V C 2.377 178.438 176.094 -0.056 0.000 1.048 240 V CA 1.083 63.361 62.300 -0.037 0.000 1.049 240 V CB -0.386 31.405 31.823 -0.054 0.000 0.672 240 V HN 0.179 nan 8.190 nan 0.000 0.457 241 I N 0.099 120.652 120.570 -0.028 0.000 2.394 241 I HA -0.244 3.926 4.170 0.000 0.000 0.251 241 I C 2.532 178.652 176.117 0.006 0.000 1.136 241 I CA 1.635 62.927 61.300 -0.014 0.000 1.425 241 I CB -0.328 37.683 38.000 0.019 0.000 1.079 241 I HN 0.282 nan 8.210 nan 0.000 0.425 242 K N 1.386 121.803 120.400 0.027 0.000 2.097 242 K HA -0.128 4.192 4.320 0.000 0.000 0.205 242 K C 2.120 178.721 176.600 0.002 0.000 1.050 242 K CA 1.158 57.461 56.287 0.027 0.000 0.938 242 K CB 0.069 32.592 32.500 0.038 0.000 0.718 242 K HN 0.263 nan 8.250 nan 0.000 0.442 243 L N 0.737 121.951 121.223 -0.015 0.000 2.023 243 L HA -0.141 4.199 4.340 0.000 0.000 0.205 243 L C 2.199 179.040 176.870 -0.050 0.000 1.073 243 L CA 1.689 56.513 54.840 -0.027 0.000 0.745 243 L CB -0.223 41.817 42.059 -0.031 0.000 0.900 243 L HN 0.245 nan 8.230 nan 0.000 0.435 244 K N -1.546 118.791 120.400 -0.105 0.000 2.380 244 K HA 0.346 4.666 4.320 0.000 0.000 0.198 244 K C 1.169 177.639 176.600 -0.217 0.000 1.070 244 K CA 0.614 56.791 56.287 -0.184 0.000 1.040 244 K CB 1.125 33.455 32.500 -0.283 0.000 0.903 244 K HN 0.158 nan 8.250 nan 0.000 0.549 245 G N 0.704 109.434 108.800 -0.117 0.000 2.213 245 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 245 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 245 G C -0.135 174.857 174.900 0.153 0.000 0.992 245 G CA 0.389 45.517 45.100 0.047 0.000 0.632 245 G HN 0.528 nan 8.290 nan 0.000 0.511 246 Y N -1.996 118.286 120.300 -0.030 0.000 2.852 246 Y HA 0.677 5.227 4.550 0.000 0.000 0.350 246 Y C -0.369 175.489 175.900 -0.069 0.000 1.272 246 Y CA -0.544 57.525 58.100 -0.053 0.000 1.086 246 Y CB 0.402 38.821 38.460 -0.068 0.000 1.408 246 Y HN 0.870 nan 8.280 nan 0.000 0.447 247 T N -1.429 113.168 114.554 0.072 0.000 2.893 247 T HA 0.675 5.025 4.350 0.000 0.000 0.291 247 T C -0.103 174.607 174.700 0.017 0.000 1.028 247 T CA 0.069 62.144 62.100 -0.043 0.000 0.995 247 T CB 1.726 70.574 68.868 -0.033 0.000 1.051 247 T HN 1.569 nan 8.240 nan 0.000 0.470 248 S N 0.611 116.223 115.700 -0.146 0.000 3.364 248 S HA 0.110 4.580 4.470 0.000 0.000 0.257 248 S C 1.128 175.551 174.600 -0.296 0.000 1.098 248 S CA -0.493 57.537 58.200 -0.283 0.000 0.888 248 S CB -0.748 62.174 63.200 -0.463 0.000 0.925 248 S HN 0.778 nan 8.310 nan 0.000 0.442 249 W N 2.929 124.248 121.300 0.031 0.000 2.379 249 W HA 0.302 4.962 4.660 0.000 0.000 0.307 249 W C 2.965 179.480 176.519 -0.005 0.000 1.200 249 W CA 0.823 58.173 57.345 0.008 0.000 1.297 249 W CB -0.386 29.066 29.460 -0.013 0.000 1.140 249 W HN 0.510 nan 8.180 nan 0.000 0.507 250 A N 0.140 123.066 122.820 0.176 0.000 1.930 250 A HA -0.153 4.167 4.320 0.000 0.000 0.217 250 A C 1.894 179.515 177.584 0.060 0.000 1.175 250 A CA 1.546 53.639 52.037 0.094 0.000 0.627 250 A CB -0.794 18.232 19.000 0.043 0.000 0.815 250 A HN 0.251 nan 8.150 nan 0.000 0.443 251 I N 0.285 120.876 120.570 0.034 0.000 2.252 251 I HA -0.075 4.095 4.170 0.000 0.000 0.245 251 I C 2.293 178.419 176.117 0.015 0.000 1.102 251 I CA 1.480 62.784 61.300 0.007 0.000 1.385 251 I CB -0.840 37.149 38.000 -0.018 0.000 1.064 251 I HN 0.208 nan 8.210 nan 0.000 0.414 252 G N 0.549 109.369 108.800 0.032 0.000 2.446 252 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 252 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 252 G C 1.720 176.661 174.900 0.069 0.000 1.168 252 G CA 1.121 46.252 45.100 0.051 0.000 0.771 252 G HN 0.453 nan 8.290 nan 0.000 0.551 253 L N 0.448 121.727 121.223 0.093 0.000 2.046 253 L HA -0.085 4.255 4.340 0.000 0.000 0.208 253 L C 3.120 180.022 176.870 0.053 0.000 1.077 253 L CA 1.318 56.206 54.840 0.079 0.000 0.747 253 L CB -0.449 41.662 42.059 0.088 0.000 0.896 253 L HN 0.347 nan 8.230 nan 0.000 0.432 254 S N -0.497 115.228 115.700 0.040 0.000 2.368 254 S HA -0.154 4.316 4.470 0.000 0.000 0.225 254 S C 1.945 176.544 174.600 -0.002 0.000 1.030 254 S CA 1.352 59.565 58.200 0.023 0.000 0.999 254 S CB -0.111 63.095 63.200 0.010 0.000 0.844 254 S HN 0.182 nan 8.310 nan 0.000 0.459 255 V N 1.812 121.725 119.914 -0.003 0.000 2.427 255 V HA -0.053 4.067 4.120 0.000 0.000 0.248 255 V C 2.749 178.836 176.094 -0.011 0.000 1.051 255 V CA 1.603 63.893 62.300 -0.016 0.000 1.048 255 V CB -1.112 30.706 31.823 -0.008 0.000 0.666 255 V HN 0.595 nan 8.190 nan 0.000 0.456 256 A N -0.085 122.743 122.820 0.013 0.000 1.969 256 A HA -0.255 4.065 4.320 0.000 0.000 0.218 256 A C 1.997 179.591 177.584 0.018 0.000 1.169 256 A CA 1.904 53.954 52.037 0.022 0.000 0.635 256 A CB -0.587 18.438 19.000 0.041 0.000 0.810 256 A HN 0.593 nan 8.150 nan 0.000 0.445 257 D N 0.105 120.516 120.400 0.019 0.000 2.104 257 D HA -0.156 4.484 4.640 0.000 0.000 0.194 257 D C 1.817 178.087 176.300 -0.051 0.000 0.994 257 D CA 1.541 55.560 54.000 0.032 0.000 0.830 257 D CB -0.212 40.627 40.800 0.066 0.000 0.959 257 D HN 0.424 nan 8.370 nan 0.000 0.452 258 L N 0.001 121.124 121.223 -0.166 0.000 2.027 258 L HA -0.087 4.253 4.340 0.000 0.000 0.206 258 L C 2.680 179.476 176.870 -0.122 0.000 1.074 258 L CA 1.154 55.816 54.840 -0.297 0.000 0.745 258 L CB -0.630 41.293 42.059 -0.226 0.000 0.898 258 L HN 0.066 nan 8.230 nan 0.000 0.433 259 A N 0.083 122.871 122.820 -0.053 0.000 1.908 259 A HA -0.288 4.032 4.320 0.000 0.000 0.218 259 A C 2.248 179.837 177.584 0.007 0.000 1.181 259 A CA 2.035 54.065 52.037 -0.012 0.000 0.627 259 A CB -0.589 18.413 19.000 0.003 0.000 0.818 259 A HN 0.525 nan 8.150 nan 0.000 0.445 260 E N 0.012 120.222 120.200 0.017 0.000 2.038 260 E HA -0.179 4.171 4.350 0.000 0.000 0.195 260 E C 2.093 178.727 176.600 0.056 0.000 1.000 260 E CA 1.699 58.124 56.400 0.041 0.000 0.803 260 E CB -0.220 29.514 29.700 0.056 0.000 0.750 260 E HN 0.512 nan 8.360 nan 0.000 0.448 261 S N 0.203 115.948 115.700 0.076 0.000 2.382 261 S HA -0.140 4.330 4.470 0.000 0.000 0.228 261 S C 1.926 176.570 174.600 0.074 0.000 1.027 261 S CA 1.276 59.547 58.200 0.118 0.000 0.991 261 S CB -0.263 63.095 63.200 0.264 0.000 0.823 261 S HN 0.290 nan 8.310 nan 0.000 0.469 262 I N 1.333 121.927 120.570 0.040 0.000 2.133 262 I HA -0.159 4.011 4.170 0.000 0.000 0.238 262 I C 2.329 178.466 176.117 0.033 0.000 1.074 262 I CA 0.972 62.292 61.300 0.035 0.000 1.342 262 I CB -0.338 37.676 38.000 0.023 0.000 1.053 262 I HN 0.246 nan 8.210 nan 0.000 0.404 263 M N 0.446 120.064 119.600 0.030 0.000 2.213 263 M HA -0.157 4.323 4.480 0.000 0.000 0.263 263 M C 1.568 177.886 176.300 0.029 0.000 1.062 263 M CA 1.705 57.022 55.300 0.028 0.000 1.105 263 M CB -1.046 31.570 32.600 0.026 0.000 1.385 263 M HN 0.204 nan 8.290 nan 0.000 0.417 264 K N -0.012 120.409 120.400 0.036 0.000 2.397 264 K HA 0.094 4.414 4.320 0.000 0.000 0.202 264 K C 0.166 176.789 176.600 0.037 0.000 1.022 264 K CA -0.239 56.069 56.287 0.035 0.000 1.141 264 K CB -0.069 32.455 32.500 0.039 0.000 0.857 264 K HN 0.160 nan 8.250 nan 0.000 0.514 265 N N 1.611 120.334 118.700 0.038 0.000 2.714 265 N HA -0.198 4.542 4.740 0.000 0.000 0.252 265 N C 0.171 175.707 175.510 0.043 0.000 1.014 265 N CA 0.273 53.346 53.050 0.038 0.000 0.735 265 N CB -1.234 37.270 38.487 0.027 0.000 0.924 265 N HN 0.302 nan 8.380 nan 0.000 0.540 266 L N -0.139 121.119 121.223 0.059 0.000 2.217 266 L HA 0.058 4.398 4.340 0.000 0.000 0.211 266 L C 1.305 178.210 176.870 0.057 0.000 1.107 266 L CA 0.779 55.655 54.840 0.061 0.000 0.783 266 L CB -0.177 41.931 42.059 0.080 0.000 0.919 266 L HN 0.384 nan 8.230 nan 0.000 0.442 267 R N 0.083 120.623 120.500 0.067 0.000 3.651 267 R HA -0.149 4.191 4.340 0.000 0.000 0.292 267 R C 0.078 176.409 176.300 0.052 0.000 1.161 267 R CA 0.369 56.503 56.100 0.056 0.000 0.787 267 R CB -1.587 28.733 30.300 0.034 0.000 1.249 267 R HN 0.420 nan 8.270 nan 0.000 0.476 268 R N 0.045 120.588 120.500 0.072 0.000 2.583 268 R HA 0.449 4.789 4.340 0.000 0.000 0.268 268 R C 0.254 176.541 176.300 -0.022 0.000 1.101 268 R CA -0.473 55.632 56.100 0.008 0.000 1.180 268 R CB 0.882 31.177 30.300 -0.009 0.000 1.128 268 R HN -0.128 nan 8.270 nan 0.000 0.568 269 V N 2.586 122.427 119.914 -0.122 0.000 2.384 269 V HA 0.295 4.415 4.120 0.000 0.000 0.287 269 V C -0.291 175.763 176.094 -0.067 0.000 1.020 269 V CA -0.459 61.831 62.300 -0.017 0.000 0.850 269 V CB 1.180 33.041 31.823 0.062 0.000 0.987 269 V HN 0.662 nan 8.190 nan 0.000 0.436 270 H N 4.892 124.119 119.070 0.261 0.000 2.768 270 H HA 0.417 4.973 4.556 0.000 0.000 0.371 270 H C -2.744 172.782 175.328 0.331 0.000 1.151 270 H CA -2.209 54.014 56.048 0.293 0.000 1.165 270 H CB 2.723 32.577 29.762 0.153 0.000 1.722 270 H HN 0.319 nan 8.280 nan 0.000 0.543 271 P HA 0.077 nan 4.420 nan 0.000 0.284 271 P C -0.420 177.013 177.300 0.222 0.000 1.343 271 P CA -0.240 63.074 63.100 0.356 0.000 0.826 271 P CB 0.498 32.422 31.700 0.374 0.000 0.956 272 V N 0.644 120.661 119.914 0.171 0.000 3.040 272 V HA 0.652 4.772 4.120 0.000 0.000 0.312 272 V C -0.133 176.034 176.094 0.121 0.000 1.115 272 V CA -1.189 61.186 62.300 0.126 0.000 0.998 272 V CB 1.847 33.735 31.823 0.108 0.000 1.042 272 V HN 0.310 nan 8.190 nan 0.000 0.433 273 S N 1.298 117.079 115.700 0.136 0.000 2.528 273 S HA 0.641 5.111 4.470 0.000 0.000 0.277 273 S C -0.005 174.723 174.600 0.215 0.000 1.297 273 S CA -0.173 58.137 58.200 0.183 0.000 1.052 273 S CB 1.027 64.365 63.200 0.230 0.000 0.917 273 S HN 1.186 nan 8.310 nan 0.000 0.492 274 T N 1.929 116.549 114.554 0.111 0.000 2.816 274 T HA 0.412 4.762 4.350 0.000 0.000 0.299 274 T C -1.001 173.353 174.700 -0.576 0.000 1.230 274 T CA -0.784 61.239 62.100 -0.128 0.000 1.007 274 T CB 1.042 69.843 68.868 -0.112 0.000 1.289 274 T HN 0.579 nan 8.240 nan 0.000 0.508 275 M N 3.546 122.447 119.600 -1.165 0.000 2.292 275 M HA 0.253 4.733 4.480 0.000 0.000 0.342 275 M C -0.068 175.917 176.300 -0.525 0.000 1.538 275 M CA -0.166 54.377 55.300 -1.261 0.000 1.163 275 M CB -0.209 31.540 32.600 -1.418 0.000 1.823 275 M HN 0.579 nan 8.290 nan 0.000 0.462 276 I N 2.430 122.816 120.570 -0.307 0.000 3.654 276 I HA 0.322 4.492 4.170 0.000 0.000 0.337 276 I C 0.213 176.264 176.117 -0.110 0.000 1.568 276 I CA -0.523 60.688 61.300 -0.149 0.000 1.115 276 I CB -0.374 37.611 38.000 -0.025 0.000 1.300 276 I HN 0.455 nan 8.210 nan 0.000 0.471 277 K N 2.020 122.332 120.400 -0.146 0.000 2.412 277 K HA 0.418 4.738 4.320 0.000 0.000 0.281 277 K C 1.143 177.679 176.600 -0.107 0.000 1.027 277 K CA 1.018 57.236 56.287 -0.115 0.000 0.989 277 K CB 0.096 32.530 32.500 -0.109 0.000 0.935 277 K HN 0.660 nan 8.250 nan 0.000 0.475 278 G N 3.198 111.940 108.800 -0.097 0.000 2.201 278 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 278 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 278 G C -0.266 174.549 174.900 -0.142 0.000 0.994 278 G CA -0.110 44.927 45.100 -0.105 0.000 0.644 278 G HN 0.501 nan 8.290 nan 0.000 0.508 279 L N -0.968 120.168 121.223 -0.146 0.000 2.333 279 L HA 0.614 4.954 4.340 0.000 0.000 0.269 279 L C 1.039 177.812 176.870 -0.162 0.000 1.010 279 L CA -1.518 53.145 54.840 -0.296 0.000 0.818 279 L CB 1.156 43.009 42.059 -0.345 0.000 1.306 279 L HN 0.226 nan 8.230 nan 0.000 0.430 280 Y N 1.055 121.323 120.300 -0.054 0.000 3.515 280 Y HA -0.266 4.284 4.550 0.000 0.000 0.214 280 Y C 1.447 177.323 175.900 -0.040 0.000 1.166 280 Y CA 0.817 58.890 58.100 -0.045 0.000 1.435 280 Y CB -1.966 36.468 38.460 -0.044 0.000 1.414 280 Y HN 0.974 nan 8.280 nan 0.000 0.608 281 G N -0.558 108.253 108.800 0.018 0.000 2.153 281 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 281 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 281 G C 0.031 174.933 174.900 0.003 0.000 0.994 281 G CA 0.158 45.262 45.100 0.007 0.000 0.698 281 G HN 0.555 nan 8.290 nan 0.000 0.521 282 I N -0.403 120.169 120.570 0.003 0.000 2.385 282 I HA 0.414 4.584 4.170 0.000 0.000 0.294 282 I C 1.169 177.241 176.117 -0.075 0.000 0.988 282 I CA -0.321 60.964 61.300 -0.025 0.000 1.265 282 I CB 1.756 39.758 38.000 0.004 0.000 1.388 282 I HN 0.086 nan 8.210 nan 0.000 0.480 283 K N 3.442 123.770 120.400 -0.121 0.000 2.412 283 K HA 0.171 4.491 4.320 0.000 0.000 0.202 283 K C -0.094 176.356 176.600 -0.249 0.000 1.102 283 K CA -0.068 56.128 56.287 -0.152 0.000 1.027 283 K CB 0.621 33.046 32.500 -0.125 0.000 0.931 283 K HN 0.592 nan 8.250 nan 0.000 0.557 284 D N 1.018 121.187 120.400 -0.384 0.000 2.437 284 D HA 0.063 4.703 4.640 0.000 0.000 0.259 284 D C -0.597 175.487 176.300 -0.359 0.000 1.118 284 D CA -0.358 53.250 54.000 -0.653 0.000 1.017 284 D CB 1.033 40.922 40.800 -1.518 0.000 1.120 284 D HN 0.031 nan 8.370 nan 0.000 0.541 285 D N 0.769 121.007 120.400 -0.271 0.000 2.767 285 D HA 0.105 4.745 4.640 0.000 0.000 0.231 285 D C -0.289 176.158 176.300 0.245 0.000 1.105 285 D CA 0.171 54.264 54.000 0.154 0.000 1.024 285 D CB -0.107 41.064 40.800 0.619 0.000 1.123 285 D HN -0.055 nan 8.370 nan 0.000 0.470 286 V N 1.217 121.190 119.914 0.099 0.000 2.539 286 V HA 0.340 4.460 4.120 0.000 0.000 0.292 286 V C 0.142 176.365 176.094 0.215 0.000 1.045 286 V CA -0.564 61.851 62.300 0.191 0.000 0.945 286 V CB 1.173 33.064 31.823 0.113 0.000 0.993 286 V HN 0.154 nan 8.190 nan 0.000 0.464 287 F N 5.991 125.981 119.950 0.066 0.000 2.458 287 F HA 0.777 5.304 4.527 0.000 0.000 0.336 287 F C -0.077 175.758 175.800 0.058 0.000 1.114 287 F CA -0.676 57.356 58.000 0.054 0.000 0.987 287 F CB 1.698 40.755 39.000 0.095 0.000 1.130 287 F HN 0.366 nan 8.300 nan 0.000 0.458 288 L N -0.560 120.774 121.223 0.184 0.000 2.828 288 L HA 0.605 4.945 4.340 0.000 0.000 0.264 288 L C -0.885 176.045 176.870 0.101 0.000 1.106 288 L CA -1.005 53.920 54.840 0.142 0.000 0.955 288 L CB 1.073 43.192 42.059 0.100 0.000 1.558 288 L HN 0.175 nan 8.230 nan 0.000 0.386 289 S N 0.427 116.181 115.700 0.091 0.000 2.489 289 S HA 0.809 5.279 4.470 0.000 0.000 0.277 289 S C -0.216 174.415 174.600 0.051 0.000 1.230 289 S CA -0.265 57.987 58.200 0.087 0.000 1.053 289 S CB 0.882 64.150 63.200 0.115 0.000 0.955 289 S HN 0.893 nan 8.310 nan 0.000 0.488 290 V N 1.411 121.354 119.914 0.049 0.000 3.160 290 V HA 0.747 4.867 4.120 0.000 0.000 0.310 290 V C -3.158 172.952 176.094 0.027 0.000 1.181 290 V CA -3.233 59.074 62.300 0.011 0.000 1.047 290 V CB 1.363 33.194 31.823 0.014 0.000 1.068 290 V HN 0.466 nan 8.190 nan 0.000 0.441 291 P HA 0.449 nan 4.420 nan 0.000 0.276 291 P C -0.832 176.452 177.300 -0.027 0.000 1.235 291 P CA -0.027 63.023 63.100 -0.083 0.000 0.772 291 P CB 0.433 31.824 31.700 -0.515 0.000 0.871 292 C N 4.538 123.880 119.300 0.069 0.000 2.498 292 C HA 0.453 4.913 4.460 0.000 0.000 0.316 292 C C 0.485 175.533 174.990 0.096 0.000 1.209 292 C CA -0.697 58.359 59.018 0.062 0.000 1.518 292 C CB 0.913 28.700 27.740 0.079 0.000 2.147 292 C HN 0.521 nan 8.230 nan 0.000 0.483 293 I N 3.686 124.290 120.570 0.057 0.000 2.517 293 I HA 0.143 4.313 4.170 0.000 0.000 0.285 293 I C -0.581 175.595 176.117 0.099 0.000 1.106 293 I CA 0.335 61.676 61.300 0.069 0.000 1.402 293 I CB 0.268 38.286 38.000 0.031 0.000 1.399 293 I HN 0.387 nan 8.210 nan 0.000 0.535 294 L N 6.575 127.889 121.223 0.153 0.000 2.334 294 L HA 0.824 5.164 4.340 0.000 0.000 0.276 294 L C 0.496 177.426 176.870 0.101 0.000 1.014 294 L CA 0.087 55.007 54.840 0.133 0.000 0.815 294 L CB 1.734 43.889 42.059 0.161 0.000 1.268 294 L HN 0.713 nan 8.230 nan 0.000 0.428 295 G N 0.479 109.319 108.800 0.067 0.000 2.731 295 G HA2 0.263 4.223 3.960 0.000 0.000 0.309 295 G HA3 0.263 4.223 3.960 0.000 0.000 0.309 295 G C -0.129 174.794 174.900 0.037 0.000 1.273 295 G CA 0.091 45.222 45.100 0.052 0.000 0.798 295 G HN 0.544 nan 8.290 nan 0.000 0.509 296 Q N -0.834 118.983 119.800 0.028 0.000 2.368 296 Q HA -0.065 4.275 4.340 0.000 0.000 0.210 296 Q C 0.811 176.818 176.000 0.012 0.000 0.982 296 Q CA 1.938 57.753 55.803 0.020 0.000 0.884 296 Q CB -0.255 28.492 28.738 0.015 0.000 0.933 296 Q HN 0.504 nan 8.270 nan 0.000 0.460 297 N N 0.128 118.835 118.700 0.013 0.000 2.238 297 N HA 0.282 5.022 4.740 0.000 0.000 0.222 297 N C 0.188 175.706 175.510 0.014 0.000 1.133 297 N CA 0.129 53.181 53.050 0.004 0.000 0.854 297 N CB 1.360 39.846 38.487 -0.001 0.000 1.041 297 N HN 0.470 nan 8.380 nan 0.000 0.510 298 G N 1.513 110.330 108.800 0.028 0.000 2.545 298 G HA2 -0.271 3.689 3.960 0.000 0.000 0.240 298 G HA3 -0.271 3.689 3.960 0.000 0.000 0.240 298 G C -0.438 174.490 174.900 0.046 0.000 1.172 298 G CA -0.713 44.413 45.100 0.043 0.000 0.949 298 G HN 0.132 nan 8.290 nan 0.000 0.574 299 I N 2.660 123.258 120.570 0.046 0.000 2.308 299 I HA 0.298 4.468 4.170 0.000 0.000 0.293 299 I C 1.655 177.784 176.117 0.020 0.000 1.078 299 I CA 0.591 61.914 61.300 0.038 0.000 1.292 299 I CB 1.357 39.374 38.000 0.030 0.000 1.423 299 I HN 0.636 nan 8.210 nan 0.000 0.493 300 S N 2.655 118.367 115.700 0.020 0.000 2.503 300 S HA 0.200 4.670 4.470 0.000 0.000 0.217 300 S C 0.089 174.686 174.600 -0.004 0.000 0.999 300 S CA -0.142 58.063 58.200 0.007 0.000 0.914 300 S CB -0.027 63.178 63.200 0.009 0.000 0.782 300 S HN 0.651 nan 8.310 nan 0.000 0.520 301 D N -0.604 119.793 120.400 -0.004 0.000 2.609 301 D HA 0.657 5.297 4.640 0.000 0.000 0.239 301 D C -1.759 174.529 176.300 -0.021 0.000 1.229 301 D CA -0.546 53.443 54.000 -0.018 0.000 0.808 301 D CB 1.551 42.340 40.800 -0.018 0.000 1.448 301 D HN 0.013 nan 8.370 nan 0.000 0.433 302 L N 0.790 121.990 121.223 -0.038 0.000 2.333 302 L HA 0.670 5.010 4.340 0.000 0.000 0.269 302 L C -1.030 175.804 176.870 -0.060 0.000 1.010 302 L CA -0.877 53.937 54.840 -0.044 0.000 0.818 302 L CB 2.143 44.169 42.059 -0.054 0.000 1.306 302 L HN 0.243 nan 8.230 nan 0.000 0.430 303 V N 2.049 121.916 119.914 -0.078 0.000 2.394 303 V HA 0.334 4.454 4.120 0.000 0.000 0.282 303 V C -0.189 175.850 176.094 -0.092 0.000 1.031 303 V CA -0.944 61.293 62.300 -0.106 0.000 0.881 303 V CB 1.376 33.098 31.823 -0.169 0.000 0.982 303 V HN 0.567 nan 8.190 nan 0.000 0.451 304 K N 4.182 124.533 120.400 -0.082 0.000 2.219 304 K HA 0.394 4.714 4.320 0.000 0.000 0.280 304 K C -0.551 176.029 176.600 -0.033 0.000 1.104 304 K CA -0.310 55.945 56.287 -0.054 0.000 0.925 304 K CB 1.059 33.499 32.500 -0.100 0.000 1.261 304 K HN 0.459 nan 8.250 nan 0.000 0.445 305 V N 2.735 122.656 119.914 0.012 0.000 2.715 305 V HA 0.002 4.122 4.120 0.000 0.000 0.299 305 V C 0.575 176.700 176.094 0.052 0.000 1.054 305 V CA -0.195 62.083 62.300 -0.037 0.000 1.077 305 V CB 1.264 33.013 31.823 -0.124 0.000 0.972 305 V HN 0.674 nan 8.190 nan 0.000 0.484 306 T N 7.033 121.586 114.554 -0.002 0.000 2.737 306 T HA 0.453 4.803 4.350 0.000 0.000 0.296 306 T C -0.205 174.506 174.700 0.019 0.000 0.922 306 T CA -0.049 62.066 62.100 0.025 0.000 1.079 306 T CB -0.029 68.838 68.868 -0.001 0.000 0.892 306 T HN 0.333 nan 8.240 nan 0.000 0.514 307 L N 3.650 124.905 121.223 0.055 0.000 2.329 307 L HA 0.449 4.789 4.340 0.000 0.000 0.279 307 L C 1.309 178.194 176.870 0.024 0.000 1.014 307 L CA -1.101 53.741 54.840 0.004 0.000 0.814 307 L CB 1.812 43.841 42.059 -0.050 0.000 1.257 307 L HN 0.714 nan 8.230 nan 0.000 0.424 308 T N -1.300 113.263 114.554 0.016 0.000 2.802 308 T HA -0.012 4.338 4.350 0.000 0.000 0.305 308 T C 1.282 175.999 174.700 0.029 0.000 1.053 308 T CA -0.024 62.095 62.100 0.030 0.000 1.058 308 T CB 1.255 70.151 68.868 0.046 0.000 0.988 308 T HN 0.595 nan 8.240 nan 0.000 0.539 309 S N -0.238 115.481 115.700 0.032 0.000 2.372 309 S HA -0.220 4.250 4.470 0.000 0.000 0.227 309 S C 1.926 176.544 174.600 0.029 0.000 1.044 309 S CA 2.031 60.249 58.200 0.030 0.000 1.050 309 S CB -0.718 62.498 63.200 0.027 0.000 0.901 309 S HN 0.906 nan 8.310 nan 0.000 0.447 310 E N 0.082 120.303 120.200 0.036 0.000 2.106 310 E HA -0.172 4.178 4.350 0.000 0.000 0.192 310 E C 1.871 178.487 176.600 0.027 0.000 0.984 310 E CA 1.269 57.693 56.400 0.040 0.000 0.806 310 E CB -0.108 29.628 29.700 0.060 0.000 0.750 310 E HN 0.662 nan 8.360 nan 0.000 0.458 311 E N 0.441 120.649 120.200 0.014 0.000 2.106 311 E HA -0.168 4.182 4.350 0.000 0.000 0.192 311 E C 2.060 178.620 176.600 -0.067 0.000 0.984 311 E CA 0.932 57.311 56.400 -0.035 0.000 0.806 311 E CB -0.012 29.651 29.700 -0.061 0.000 0.750 311 E HN 0.330 nan 8.360 nan 0.000 0.458 312 E N 0.631 120.809 120.200 -0.037 0.000 2.077 312 E HA -0.189 4.161 4.350 0.000 0.000 0.193 312 E C 2.127 178.721 176.600 -0.010 0.000 0.989 312 E CA 0.875 57.259 56.400 -0.027 0.000 0.800 312 E CB -0.097 29.636 29.700 0.056 0.000 0.746 312 E HN 0.234 nan 8.360 nan 0.000 0.452 313 A N 1.378 124.203 122.820 0.007 0.000 1.933 313 A HA -0.194 4.126 4.320 0.000 0.000 0.218 313 A C 2.040 179.630 177.584 0.010 0.000 1.175 313 A CA 1.201 53.248 52.037 0.016 0.000 0.628 313 A CB -0.339 18.675 19.000 0.024 0.000 0.814 313 A HN 0.090 nan 8.150 nan 0.000 0.444 314 R N -1.265 119.235 120.500 0.000 0.000 2.070 314 R HA -0.099 4.241 4.340 0.000 0.000 0.233 314 R C 2.058 178.350 176.300 -0.013 0.000 1.137 314 R CA 1.400 57.501 56.100 0.002 0.000 0.945 314 R CB -0.629 29.669 30.300 -0.004 0.000 0.845 314 R HN 0.418 nan 8.270 nan 0.000 0.430 315 L N 1.692 122.882 121.223 -0.054 0.000 2.013 315 L HA -0.227 4.113 4.340 0.000 0.000 0.212 315 L C 2.018 178.877 176.870 -0.019 0.000 1.073 315 L CA 1.853 56.648 54.840 -0.074 0.000 0.753 315 L CB -0.336 41.610 42.059 -0.188 0.000 0.890 315 L HN 0.066 nan 8.230 nan 0.000 0.432 316 K N -0.899 119.500 120.400 -0.001 0.000 2.032 316 K HA -0.228 4.092 4.320 0.000 0.000 0.209 316 K C 2.204 178.825 176.600 0.035 0.000 1.048 316 K CA 1.403 57.705 56.287 0.026 0.000 0.927 316 K CB -0.301 32.217 32.500 0.031 0.000 0.712 316 K HN 0.133 nan 8.250 nan 0.000 0.441 317 K N 1.198 121.617 120.400 0.032 0.000 2.063 317 K HA -0.153 4.167 4.320 0.000 0.000 0.208 317 K C 2.198 178.827 176.600 0.049 0.000 1.048 317 K CA 1.679 57.991 56.287 0.041 0.000 0.928 317 K CB -0.346 32.176 32.500 0.038 0.000 0.713 317 K HN -0.017 nan 8.250 nan 0.000 0.442 318 S N 0.073 115.797 115.700 0.041 0.000 2.359 318 S HA -0.123 4.347 4.470 0.000 0.000 0.224 318 S C 1.985 176.624 174.600 0.064 0.000 1.035 318 S CA 1.497 59.725 58.200 0.047 0.000 1.018 318 S CB -0.311 62.909 63.200 0.032 0.000 0.876 318 S HN 0.514 nan 8.310 nan 0.000 0.448 319 A N 0.937 123.794 122.820 0.062 0.000 1.933 319 A HA -0.106 4.214 4.320 0.000 0.000 0.218 319 A C 1.742 179.403 177.584 0.129 0.000 1.175 319 A CA 2.015 54.103 52.037 0.086 0.000 0.628 319 A CB -0.869 18.167 19.000 0.060 0.000 0.814 319 A HN 0.547 nan 8.150 nan 0.000 0.444 320 D N -0.593 119.873 120.400 0.110 0.000 2.084 320 D HA -0.083 4.557 4.640 0.000 0.000 0.194 320 D C 2.057 178.442 176.300 0.143 0.000 0.990 320 D CA 1.857 55.944 54.000 0.144 0.000 0.826 320 D CB -0.576 40.285 40.800 0.101 0.000 0.971 320 D HN 0.380 nan 8.370 nan 0.000 0.453 321 T N 0.916 115.525 114.554 0.093 0.000 2.580 321 T HA -0.183 4.167 4.350 0.000 0.000 0.265 321 T C 2.127 176.863 174.700 0.061 0.000 1.063 321 T CA 0.992 63.131 62.100 0.065 0.000 1.170 321 T CB -0.657 68.243 68.868 0.052 0.000 0.863 321 T HN 0.087 nan 8.240 nan 0.000 0.418 322 L N -0.125 121.146 121.223 0.079 0.000 2.013 322 L HA -0.163 4.177 4.340 0.000 0.000 0.212 322 L C 2.542 179.447 176.870 0.058 0.000 1.073 322 L CA 1.741 56.621 54.840 0.067 0.000 0.753 322 L CB -0.611 41.506 42.059 0.096 0.000 0.890 322 L HN 0.512 nan 8.230 nan 0.000 0.432 323 W N 1.069 122.343 121.300 -0.044 0.000 2.363 323 W HA -0.162 4.498 4.660 0.000 0.000 0.296 323 W C 2.030 178.522 176.519 -0.045 0.000 1.212 323 W CA 1.397 58.703 57.345 -0.065 0.000 1.260 323 W CB -0.277 29.161 29.460 -0.036 0.000 1.131 323 W HN 0.226 nan 8.180 nan 0.000 0.530 324 G N 1.386 110.106 108.800 -0.135 0.000 2.446 324 G HA2 -0.303 3.657 3.960 0.000 0.000 0.217 324 G HA3 -0.303 3.657 3.960 0.000 0.000 0.217 324 G C 1.543 176.268 174.900 -0.292 0.000 1.168 324 G CA 1.439 46.412 45.100 -0.211 0.000 0.771 324 G HN 0.310 nan 8.290 nan 0.000 0.551 325 I N 0.149 120.599 120.570 -0.199 0.000 2.179 325 I HA -0.214 3.956 4.170 0.000 0.000 0.242 325 I C 3.086 179.048 176.117 -0.259 0.000 1.088 325 I CA 1.258 62.457 61.300 -0.169 0.000 1.357 325 I CB -0.275 37.673 38.000 -0.087 0.000 1.051 325 I HN 0.256 nan 8.210 nan 0.000 0.409 326 Q N 0.653 120.228 119.800 -0.376 0.000 2.002 326 Q HA -0.310 4.030 4.340 0.000 0.000 0.204 326 Q C 2.179 177.803 176.000 -0.627 0.000 0.988 326 Q CA 2.104 57.629 55.803 -0.464 0.000 0.843 326 Q CB -0.306 28.052 28.738 -0.635 0.000 0.908 326 Q HN 0.330 nan 8.270 nan 0.000 0.420 327 K N 0.631 120.326 120.400 -1.174 0.000 2.169 327 K HA -0.266 4.054 4.320 0.000 0.000 0.213 327 K C 1.382 177.736 176.600 -0.410 0.000 1.050 327 K CA 1.879 57.630 56.287 -0.893 0.000 0.935 327 K CB -0.004 32.002 32.500 -0.823 0.000 0.722 327 K HN 0.083 nan 8.250 nan 0.000 0.468 328 E N 0.445 120.448 120.200 -0.329 0.000 2.502 328 E HA 0.039 4.389 4.350 0.000 0.000 0.194 328 E C 0.122 176.620 176.600 -0.168 0.000 1.062 328 E CA 0.214 56.496 56.400 -0.198 0.000 0.867 328 E CB -0.030 29.581 29.700 -0.149 0.000 0.888 328 E HN 0.406 nan 8.360 nan 0.000 0.510 329 L N 1.808 122.914 121.223 -0.195 0.000 2.380 329 L HA 0.087 4.427 4.340 0.000 0.000 0.273 329 L C 0.141 176.812 176.870 -0.333 0.000 1.138 329 L CA -0.040 54.703 54.840 -0.162 0.000 0.832 329 L CB 0.600 42.650 42.059 -0.014 0.000 1.124 329 L HN -0.097 nan 8.230 nan 0.000 0.454 330 Q N 5.615 125.280 119.800 -0.224 0.000 2.347 330 Q HA 0.660 5.000 4.340 0.000 0.000 0.262 330 Q C -0.960 174.968 176.000 -0.119 0.000 0.980 330 Q CA -0.373 55.293 55.803 -0.228 0.000 0.867 330 Q CB 1.421 30.111 28.738 -0.079 0.000 1.242 330 Q HN 0.492 nan 8.270 nan 0.000 0.453 331 F N 0.000 119.950 119.950 -0.000 0.000 2.286 331 F HA 0.000 4.527 4.527 0.000 0.000 0.279 331 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 331 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574