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 2byz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKRAVITGLG IVSSIGNNQQ EVLASLREGR SGITFSQELK DSGMRSHVWG DATA SEQUENCE NVKLDTTGLI DRKVVRFMSD ASIYAFLSME QAIADAGLSP EAYQNNPRVG DATA SEQUENCE LIAGSGGGSP RFQVFGADAM RGPRGLKAVG PYVVTKAMAS GVSACLATPF DATA SEQUENCE KIHGVNYSIS SACATSAHCI GNAVEQIQLG KQDIVFAGGG EELCWEMACE DATA SEQUENCE FDAMGALSTK YNDTPEKASR TYDAHRDGFV IAGGGGMVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADMV APSGEGAVRC MKMAMHGVDT PIDYLNSQGT DATA SEQUENCE STPVGDVKEL AAIREVFGDK SPAISATKAM TGHSLGAAGV QEAIYSLLML DATA SEQUENCE EHGFIAPSIN IEELDEQAAG LNIVTETTDR ELTTVMSNSF GFGGTNATLV DATA SEQUENCE MRKLKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 1.613 122.017 120.400 0.007 0.000 2.258 2 K HA 0.442 4.762 4.320 0.000 0.000 0.264 2 K C -0.614 175.986 176.600 -0.000 0.000 1.007 2 K CA -0.040 56.248 56.287 0.002 0.000 0.941 2 K CB 0.504 33.003 32.500 -0.002 0.000 0.966 2 K HN 0.534 nan 8.250 nan 0.000 0.480 3 R N 0.294 120.792 120.500 -0.004 0.000 2.474 3 R HA 0.513 4.853 4.340 0.000 0.000 0.295 3 R C -0.459 175.830 176.300 -0.019 0.000 0.980 3 R CA -0.634 55.461 56.100 -0.008 0.000 0.934 3 R CB 1.612 31.908 30.300 -0.007 0.000 1.101 3 R HN 0.634 nan 8.270 nan 0.000 0.469 4 A N 2.302 125.107 122.820 -0.025 0.000 2.342 4 A HA 0.640 4.960 4.320 0.000 0.000 0.323 4 A C -0.426 177.131 177.584 -0.045 0.000 1.125 4 A CA -0.675 51.335 52.037 -0.045 0.000 0.785 4 A CB 1.139 20.104 19.000 -0.059 0.000 1.221 4 A HN 0.535 nan 8.150 nan 0.000 0.463 5 V N 0.014 119.896 119.914 -0.053 0.000 3.001 5 V HA 0.718 4.838 4.120 0.000 0.000 0.314 5 V C -0.703 175.358 176.094 -0.056 0.000 1.099 5 V CA -1.082 61.190 62.300 -0.047 0.000 0.989 5 V CB 1.792 33.590 31.823 -0.041 0.000 1.040 5 V HN 0.621 nan 8.190 nan 0.000 0.434 6 I N 3.099 123.649 120.570 -0.033 0.000 2.315 6 I HA 0.400 4.570 4.170 0.000 0.000 0.291 6 I C 1.167 177.326 176.117 0.069 0.000 1.006 6 I CA 0.212 61.500 61.300 -0.020 0.000 1.265 6 I CB 1.113 39.089 38.000 -0.040 0.000 1.387 6 I HN 1.039 nan 8.210 nan 0.000 0.475 7 T N 1.248 115.830 114.554 0.047 0.000 3.085 7 T HA 0.507 4.857 4.350 0.000 0.000 0.264 7 T C 0.537 175.354 174.700 0.196 0.000 1.019 7 T CA -0.305 61.848 62.100 0.089 0.000 0.910 7 T CB 0.403 69.276 68.868 0.009 0.000 1.059 7 T HN 0.779 nan 8.240 nan 0.000 0.542 8 G N 1.305 110.222 108.800 0.195 0.000 2.556 8 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 8 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 8 G C -2.118 172.773 174.900 -0.015 0.000 1.516 8 G CA -0.870 44.342 45.100 0.186 0.000 0.824 8 G HN 0.665 nan 8.290 nan 0.000 0.535 9 L N -1.376 119.817 121.223 -0.051 0.000 2.469 9 L HA 1.067 5.407 4.340 0.000 0.000 0.256 9 L C -0.031 176.791 176.870 -0.081 0.000 1.006 9 L CA -0.824 53.930 54.840 -0.143 0.000 0.832 9 L CB 1.723 43.594 42.059 -0.313 0.000 1.421 9 L HN 1.395 nan 8.230 nan 0.000 0.410 10 G N 0.459 109.203 108.800 -0.093 0.000 2.733 10 G HA2 0.776 4.736 3.960 0.000 0.000 0.297 10 G HA3 0.776 4.736 3.960 0.000 0.000 0.297 10 G C -2.073 172.783 174.900 -0.073 0.000 1.422 10 G CA -0.628 44.432 45.100 -0.066 0.000 0.942 10 G HN 1.028 nan 8.290 nan 0.000 0.510 11 I N 0.530 121.071 120.570 -0.049 0.000 2.842 11 I HA 0.592 4.762 4.170 0.000 0.000 0.297 11 I C -1.565 174.532 176.117 -0.033 0.000 1.380 11 I CA -0.923 60.343 61.300 -0.056 0.000 1.018 11 I CB 2.336 40.292 38.000 -0.075 0.000 1.311 11 I HN 0.367 nan 8.210 nan 0.000 0.439 12 V N 6.281 126.162 119.914 -0.055 0.000 2.445 12 V HA 0.534 4.654 4.120 0.000 0.000 0.283 12 V C -0.286 175.714 176.094 -0.157 0.000 1.014 12 V CA -0.209 62.039 62.300 -0.086 0.000 0.852 12 V CB 1.264 33.043 31.823 -0.074 0.000 1.021 12 V HN 0.822 nan 8.190 nan 0.000 0.435 13 S N 2.303 117.942 115.700 -0.103 0.000 2.740 13 S HA 0.474 4.944 4.470 0.000 0.000 0.300 13 S C 1.146 175.690 174.600 -0.094 0.000 1.147 13 S CA 0.094 58.239 58.200 -0.092 0.000 0.871 13 S CB 1.790 65.020 63.200 0.050 0.000 1.173 13 S HN 0.902 nan 8.310 nan 0.000 0.510 14 S N 0.145 115.797 115.700 -0.079 0.000 2.507 14 S HA -0.038 4.432 4.470 0.000 0.000 0.235 14 S C 1.329 175.906 174.600 -0.037 0.000 0.988 14 S CA 0.906 59.063 58.200 -0.072 0.000 0.944 14 S CB -1.147 62.021 63.200 -0.054 0.000 0.762 14 S HN 0.979 nan 8.310 nan 0.000 0.526 15 I N -2.914 117.642 120.570 -0.023 0.000 3.936 15 I HA 0.681 4.851 4.170 0.000 0.000 0.330 15 I C 0.493 176.602 176.117 -0.014 0.000 1.509 15 I CA -0.510 60.774 61.300 -0.027 0.000 1.126 15 I CB 0.360 38.322 38.000 -0.064 0.000 1.115 15 I HN 0.254 nan 8.210 nan 0.000 0.424 16 G N 1.137 109.932 108.800 -0.008 0.000 2.378 16 G HA2 0.042 4.002 3.960 0.000 0.000 0.302 16 G HA3 0.042 4.002 3.960 0.000 0.000 0.302 16 G C -0.861 174.035 174.900 -0.007 0.000 1.669 16 G CA -0.641 44.458 45.100 -0.002 0.000 0.920 16 G HN 0.001 nan 8.290 nan 0.000 0.697 17 N N 0.225 118.921 118.700 -0.006 0.000 2.322 17 N HA 0.110 4.850 4.740 0.000 0.000 0.194 17 N C 0.379 175.893 175.510 0.007 0.000 1.126 17 N CA 0.657 53.704 53.050 -0.006 0.000 0.845 17 N CB 0.244 38.732 38.487 0.002 0.000 0.976 17 N HN 0.835 nan 8.380 nan 0.000 0.475 18 N N -1.866 116.840 118.700 0.011 0.000 3.227 18 N HA -0.034 4.706 4.740 0.000 0.000 0.241 18 N C 0.301 175.827 175.510 0.026 0.000 1.480 18 N CA -0.688 52.372 53.050 0.017 0.000 0.886 18 N CB 0.456 38.955 38.487 0.020 0.000 1.406 18 N HN -0.142 nan 8.380 nan 0.000 0.514 19 Q N -1.186 118.634 119.800 0.033 0.000 2.291 19 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 19 Q C 0.675 176.702 176.000 0.045 0.000 0.976 19 Q CA 1.490 57.324 55.803 0.052 0.000 0.875 19 Q CB -0.236 28.545 28.738 0.071 0.000 0.927 19 Q HN 0.631 nan 8.270 nan 0.000 0.450 20 Q N 1.280 121.097 119.800 0.028 0.000 2.020 20 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 20 Q C 1.790 177.781 176.000 -0.016 0.000 0.974 20 Q CA 1.830 57.633 55.803 0.001 0.000 0.829 20 Q CB 0.069 28.809 28.738 0.004 0.000 0.894 20 Q HN 0.535 nan 8.270 nan 0.000 0.433 21 E N -0.273 119.924 120.200 -0.004 0.000 2.110 21 E HA -0.151 4.199 4.350 0.000 0.000 0.193 21 E C 1.962 178.556 176.600 -0.010 0.000 0.988 21 E CA 1.241 57.634 56.400 -0.011 0.000 0.804 21 E CB -0.010 29.688 29.700 -0.004 0.000 0.745 21 E HN 0.113 nan 8.360 nan 0.000 0.458 22 V N 1.437 121.361 119.914 0.017 0.000 2.307 22 V HA -0.237 3.883 4.120 0.000 0.000 0.245 22 V C 2.306 178.411 176.094 0.019 0.000 1.045 22 V CA 1.423 63.749 62.300 0.043 0.000 1.024 22 V CB -0.378 31.523 31.823 0.131 0.000 0.651 22 V HN 0.232 nan 8.190 nan 0.000 0.449 23 L N 0.993 122.219 121.223 0.006 0.000 2.042 23 L HA -0.129 4.211 4.340 0.000 0.000 0.210 23 L C 2.409 179.204 176.870 -0.125 0.000 1.076 23 L CA 2.455 57.264 54.840 -0.051 0.000 0.749 23 L CB -0.938 41.022 42.059 -0.165 0.000 0.893 23 L HN 0.226 nan 8.230 nan 0.000 0.432 24 A N -1.554 121.201 122.820 -0.108 0.000 1.902 24 A HA -0.172 4.148 4.320 0.000 0.000 0.217 24 A C 2.385 179.909 177.584 -0.100 0.000 1.181 24 A CA 1.959 53.926 52.037 -0.116 0.000 0.623 24 A CB -0.910 18.041 19.000 -0.081 0.000 0.818 24 A HN 0.536 nan 8.150 nan 0.000 0.443 25 S N -0.182 115.474 115.700 -0.072 0.000 2.383 25 S HA -0.030 4.440 4.470 0.000 0.000 0.227 25 S C 1.798 176.354 174.600 -0.073 0.000 1.026 25 S CA 1.271 59.431 58.200 -0.068 0.000 0.981 25 S CB -0.402 62.761 63.200 -0.063 0.000 0.818 25 S HN 0.506 nan 8.310 nan 0.000 0.472 26 L N 0.979 122.168 121.223 -0.058 0.000 2.093 26 L HA -0.052 4.288 4.340 0.000 0.000 0.208 26 L C 2.702 179.591 176.870 0.032 0.000 1.085 26 L CA 1.064 55.910 54.840 0.011 0.000 0.755 26 L CB -0.415 41.738 42.059 0.155 0.000 0.904 26 L HN 0.206 nan 8.230 nan 0.000 0.435 27 R N 0.571 120.980 120.500 -0.152 0.000 2.115 27 R HA -0.143 4.197 4.340 0.000 0.000 0.230 27 R C 1.776 177.990 176.300 -0.144 0.000 1.111 27 R CA 1.477 57.397 56.100 -0.300 0.000 0.976 27 R CB -0.138 29.880 30.300 -0.470 0.000 0.870 27 R HN 0.597 nan 8.270 nan 0.000 0.445 28 E N -0.461 119.676 120.200 -0.103 0.000 2.474 28 E HA 0.102 4.452 4.350 0.000 0.000 0.195 28 E C 0.578 177.153 176.600 -0.043 0.000 1.039 28 E CA 0.388 56.747 56.400 -0.069 0.000 0.881 28 E CB 0.388 30.049 29.700 -0.065 0.000 0.970 28 E HN 0.209 nan 8.360 nan 0.000 0.486 29 G N 2.529 111.307 108.800 -0.036 0.000 2.305 29 G HA2 -0.385 3.575 3.960 0.000 0.000 0.287 29 G HA3 -0.385 3.575 3.960 0.000 0.000 0.287 29 G C 0.011 174.891 174.900 -0.034 0.000 1.036 29 G CA 0.678 45.761 45.100 -0.029 0.000 0.887 29 G HN 0.418 nan 8.290 nan 0.000 0.505 30 R N -0.032 120.443 120.500 -0.041 0.000 2.490 30 R HA 0.507 4.848 4.340 0.000 0.000 0.280 30 R C 0.721 177.001 176.300 -0.034 0.000 1.077 30 R CA 0.271 56.352 56.100 -0.032 0.000 1.065 30 R CB 0.575 30.856 30.300 -0.032 0.000 1.003 30 R HN 0.273 nan 8.270 nan 0.000 0.470 31 S N 1.613 117.303 115.700 -0.016 0.000 2.562 31 S HA 0.346 4.816 4.470 0.000 0.000 0.275 31 S C 0.733 175.336 174.600 0.005 0.000 1.281 31 S CA -0.316 57.880 58.200 -0.007 0.000 1.045 31 S CB 1.407 64.613 63.200 0.009 0.000 0.962 31 S HN 0.786 nan 8.310 nan 0.000 0.503 32 G N 3.550 112.354 108.800 0.006 0.000 3.277 32 G HA2 0.233 4.193 3.960 0.000 0.000 0.243 32 G HA3 0.233 4.193 3.960 0.000 0.000 0.243 32 G C 0.100 175.035 174.900 0.058 0.000 1.107 32 G CA -0.239 44.871 45.100 0.017 0.000 0.771 32 G HN 0.612 nan 8.290 nan 0.000 0.544 33 I N 2.762 123.381 120.570 0.081 0.000 2.395 33 I HA 0.359 4.529 4.170 0.000 0.000 0.289 33 I C 0.630 176.853 176.117 0.177 0.000 1.023 33 I CA -0.200 61.185 61.300 0.142 0.000 1.350 33 I CB 0.383 38.456 38.000 0.122 0.000 1.409 33 I HN 0.077 nan 8.210 nan 0.000 0.507 34 T N 2.744 117.459 114.554 0.268 0.000 2.865 34 T HA 0.529 4.879 4.350 0.000 0.000 0.294 34 T C -0.526 174.330 174.700 0.260 0.000 1.119 34 T CA -0.744 61.517 62.100 0.269 0.000 1.007 34 T CB 1.793 70.832 68.868 0.285 0.000 1.225 34 T HN 0.198 nan 8.240 nan 0.000 0.515 35 F N 1.787 121.789 119.950 0.087 0.000 2.484 35 F HA 0.546 5.073 4.527 0.000 0.000 0.360 35 F C 0.488 176.209 175.800 -0.132 0.000 1.101 35 F CA -0.189 57.806 58.000 -0.009 0.000 1.251 35 F CB 0.873 39.877 39.000 0.006 0.000 1.132 35 F HN 0.672 nan 8.300 nan 0.000 0.570 36 S N 5.133 120.052 115.700 -1.302 0.000 2.594 36 S HA 0.189 4.659 4.470 0.000 0.000 0.322 36 S C 0.587 174.360 174.600 -1.379 0.000 1.085 36 S CA -0.672 56.691 58.200 -1.395 0.000 1.116 36 S CB 1.190 63.087 63.200 -2.171 0.000 0.979 36 S HN 0.884 nan 8.310 nan 0.000 0.465 37 Q N 3.466 122.764 119.800 -0.837 0.000 2.119 37 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 37 Q C 1.769 177.526 176.000 -0.405 0.000 0.972 37 Q CA 2.158 57.690 55.803 -0.452 0.000 0.847 37 Q CB -0.172 28.524 28.738 -0.069 0.000 0.903 37 Q HN 0.908 nan 8.270 nan 0.000 0.433 38 E N -0.480 119.489 120.200 -0.386 0.000 2.058 38 E HA -0.197 4.153 4.350 0.000 0.000 0.194 38 E C 1.798 178.221 176.600 -0.296 0.000 0.997 38 E CA 1.347 57.603 56.400 -0.240 0.000 0.801 38 E CB -0.163 29.510 29.700 -0.044 0.000 0.746 38 E HN 0.459 nan 8.360 nan 0.000 0.450 39 L N 0.564 121.506 121.223 -0.468 0.000 2.093 39 L HA -0.149 4.191 4.340 0.000 0.000 0.208 39 L C 2.842 179.524 176.870 -0.313 0.000 1.085 39 L CA 1.235 55.896 54.840 -0.297 0.000 0.755 39 L CB -0.485 41.366 42.059 -0.347 0.000 0.904 39 L HN 0.140 nan 8.230 nan 0.000 0.435 40 K N 0.346 120.423 120.400 -0.539 0.000 2.026 40 K HA -0.195 4.125 4.320 0.000 0.000 0.208 40 K C 1.644 178.022 176.600 -0.371 0.000 1.048 40 K CA 1.712 57.590 56.287 -0.682 0.000 0.929 40 K CB 0.003 32.031 32.500 -0.788 0.000 0.713 40 K HN 0.237 nan 8.250 nan 0.000 0.439 41 D N 0.352 120.565 120.400 -0.312 0.000 2.218 41 D HA -0.124 4.516 4.640 0.000 0.000 0.204 41 D C 1.871 177.990 176.300 -0.302 0.000 0.976 41 D CA 1.438 55.287 54.000 -0.251 0.000 0.853 41 D CB -0.052 40.617 40.800 -0.219 0.000 0.939 41 D HN 0.355 nan 8.370 nan 0.000 0.481 42 S N -0.670 114.813 115.700 -0.363 0.000 2.481 42 S HA 0.123 4.593 4.470 0.000 0.000 0.231 42 S C 1.754 176.194 174.600 -0.268 0.000 0.996 42 S CA 1.012 58.921 58.200 -0.485 0.000 0.942 42 S CB 0.240 63.139 63.200 -0.502 0.000 0.768 42 S HN 0.321 nan 8.310 nan 0.000 0.520 43 G N 0.516 109.218 108.800 -0.163 0.000 2.163 43 G HA2 -0.210 3.750 3.960 0.000 0.000 0.213 43 G HA3 -0.210 3.750 3.960 0.000 0.000 0.213 43 G C 0.008 174.914 174.900 0.010 0.000 0.991 43 G CA 0.060 45.117 45.100 -0.071 0.000 0.653 43 G HN 0.480 nan 8.290 nan 0.000 0.518 44 M N -0.500 119.121 119.600 0.035 0.000 2.198 44 M HA 0.414 4.894 4.480 0.000 0.000 0.315 44 M C 1.852 178.260 176.300 0.181 0.000 1.134 44 M CA 0.064 55.427 55.300 0.104 0.000 1.171 44 M CB 0.520 33.190 32.600 0.116 0.000 1.413 44 M HN 0.142 nan 8.290 nan 0.000 0.467 45 R N -0.428 120.124 120.500 0.088 0.000 2.189 45 R HA 0.115 4.455 4.340 0.000 0.000 0.203 45 R C 0.418 176.603 176.300 -0.192 0.000 1.012 45 R CA 0.178 56.258 56.100 -0.033 0.000 1.015 45 R CB 0.305 30.582 30.300 -0.038 0.000 0.938 45 R HN 0.562 nan 8.270 nan 0.000 0.472 46 S N 0.325 116.008 115.700 -0.029 0.000 2.465 46 S HA 0.129 4.599 4.470 0.000 0.000 0.279 46 S C -0.025 174.639 174.600 0.106 0.000 1.201 46 S CA -0.511 57.668 58.200 -0.035 0.000 1.053 46 S CB 0.357 63.553 63.200 -0.007 0.000 0.953 46 S HN 0.336 nan 8.310 nan 0.000 0.488 47 H N 2.748 121.771 119.070 -0.078 0.000 2.581 47 H HA 0.320 4.876 4.556 0.000 0.000 0.275 47 H C 0.016 175.147 175.328 -0.328 0.000 1.126 47 H CA -0.542 55.368 56.048 -0.230 0.000 1.097 47 H CB 0.639 30.360 29.762 -0.068 0.000 1.626 47 H HN 0.463 nan 8.280 nan 0.000 0.565 48 V N -1.807 118.072 119.914 -0.058 0.000 2.914 48 V HA 0.644 4.764 4.120 0.000 0.000 0.314 48 V C -1.373 174.792 176.094 0.117 0.000 1.084 48 V CA -0.913 61.377 62.300 -0.017 0.000 0.963 48 V CB 2.323 34.217 31.823 0.118 0.000 1.025 48 V HN 0.379 nan 8.190 nan 0.000 0.432 49 W N 0.832 122.154 121.300 0.037 0.000 2.989 49 W HA 0.806 5.466 4.660 0.000 0.000 0.344 49 W C -0.336 176.209 176.519 0.043 0.000 1.233 49 W CA -1.674 55.697 57.345 0.043 0.000 1.187 49 W CB 0.777 30.260 29.460 0.037 0.000 1.443 49 W HN 1.049 nan 8.180 nan 0.000 0.573 50 G N 1.999 110.913 108.800 0.190 0.000 3.161 50 G HA2 0.381 4.341 3.960 0.000 0.000 0.328 50 G HA3 0.381 4.341 3.960 0.000 0.000 0.328 50 G C -0.380 174.393 174.900 -0.211 0.000 1.037 50 G CA -0.805 44.308 45.100 0.021 0.000 1.416 50 G HN 0.606 nan 8.290 nan 0.000 0.486 51 N N -0.146 118.329 118.700 -0.375 0.000 2.513 51 N HA 0.376 5.116 4.740 0.000 0.000 0.274 51 N C -0.408 174.927 175.510 -0.292 0.000 1.189 51 N CA -0.880 51.835 53.050 -0.557 0.000 0.975 51 N CB 1.900 39.947 38.487 -0.733 0.000 1.157 51 N HN -0.033 nan 8.380 nan 0.000 0.465 52 V N 1.237 120.966 119.914 -0.308 0.000 2.408 52 V HA 0.064 4.184 4.120 0.000 0.000 0.267 52 V C 0.066 176.087 176.094 -0.120 0.000 1.047 52 V CA -0.298 61.853 62.300 -0.248 0.000 0.937 52 V CB 0.395 31.965 31.823 -0.422 0.000 0.999 52 V HN 0.659 nan 8.190 nan 0.000 0.472 53 K N 5.407 125.764 120.400 -0.072 0.000 2.142 53 K HA 0.542 4.862 4.320 0.000 0.000 0.250 53 K C -0.856 175.742 176.600 -0.003 0.000 1.148 53 K CA 0.098 56.374 56.287 -0.018 0.000 1.040 53 K CB 0.071 32.570 32.500 -0.001 0.000 1.569 53 K HN 0.488 nan 8.250 nan 0.000 0.361 54 L N 0.765 121.996 121.223 0.014 0.000 2.549 54 L HA 0.348 4.688 4.340 0.000 0.000 0.259 54 L C -1.792 175.110 176.870 0.053 0.000 0.934 54 L CA -0.515 54.345 54.840 0.033 0.000 0.865 54 L CB 2.200 44.281 42.059 0.037 0.000 1.352 54 L HN 0.211 nan 8.230 nan 0.000 0.410 55 D N 2.021 122.448 120.400 0.045 0.000 2.441 55 D HA 0.228 4.868 4.640 0.000 0.000 0.221 55 D C 0.954 177.280 176.300 0.043 0.000 1.156 55 D CA 0.399 54.425 54.000 0.042 0.000 0.896 55 D CB 1.115 41.934 40.800 0.032 0.000 1.028 55 D HN 0.687 nan 8.370 nan 0.000 0.509 56 T N -0.102 114.483 114.554 0.051 0.000 3.215 56 T HA -0.009 4.341 4.350 0.000 0.000 0.254 56 T C 0.832 175.537 174.700 0.008 0.000 1.149 56 T CA -0.205 61.920 62.100 0.043 0.000 1.042 56 T CB -0.504 68.394 68.868 0.050 0.000 0.966 56 T HN 0.200 nan 8.240 nan 0.000 0.534 57 T N 2.533 117.090 114.554 0.005 0.000 2.871 57 T HA 0.407 4.757 4.350 0.000 0.000 0.296 57 T C 1.515 176.207 174.700 -0.013 0.000 0.998 57 T CA 0.729 62.823 62.100 -0.010 0.000 1.162 57 T CB 0.075 68.940 68.868 -0.004 0.000 0.947 57 T HN 0.712 nan 8.240 nan 0.000 0.536 58 G N 2.849 111.630 108.800 -0.031 0.000 2.168 58 G HA2 -0.265 3.695 3.960 0.000 0.000 0.263 58 G HA3 -0.265 3.695 3.960 0.000 0.000 0.263 58 G C 0.834 175.722 174.900 -0.020 0.000 0.977 58 G CA 0.321 45.403 45.100 -0.030 0.000 0.659 58 G HN 0.706 nan 8.290 nan 0.000 0.533 59 L N -0.640 120.575 121.223 -0.014 0.000 2.395 59 L HA 0.363 4.703 4.340 0.000 0.000 0.218 59 L C 1.214 178.086 176.870 0.003 0.000 1.130 59 L CA 0.696 55.547 54.840 0.017 0.000 0.826 59 L CB -0.020 42.068 42.059 0.048 0.000 0.941 59 L HN 0.304 nan 8.230 nan 0.000 0.451 60 I N -1.196 119.323 120.570 -0.085 0.000 2.647 60 I HA 0.202 4.372 4.170 0.000 0.000 0.295 60 I C -0.632 175.379 176.117 -0.176 0.000 1.078 60 I CA -1.006 60.175 61.300 -0.199 0.000 1.048 60 I CB 2.186 39.917 38.000 -0.448 0.000 1.239 60 I HN -0.150 nan 8.210 nan 0.000 0.421 61 D N 5.035 125.339 120.400 -0.160 0.000 2.506 61 D HA 0.010 4.650 4.640 0.000 0.000 0.234 61 D C 1.180 177.392 176.300 -0.147 0.000 1.143 61 D CA 0.283 54.211 54.000 -0.120 0.000 0.871 61 D CB 1.027 41.772 40.800 -0.093 0.000 1.190 61 D HN 0.480 nan 8.370 nan 0.000 0.459 62 R N 1.864 122.293 120.500 -0.118 0.000 2.096 62 R HA -0.169 4.171 4.340 0.000 0.000 0.240 62 R C 1.806 178.009 176.300 -0.160 0.000 1.139 62 R CA 0.973 56.990 56.100 -0.137 0.000 0.952 62 R CB -0.030 30.208 30.300 -0.104 0.000 0.854 62 R HN 0.336 nan 8.270 nan 0.000 0.436 63 K N 0.369 120.706 120.400 -0.105 0.000 2.209 63 K HA -0.075 4.245 4.320 0.000 0.000 0.204 63 K C 2.049 178.649 176.600 -0.000 0.000 1.048 63 K CA 0.966 57.219 56.287 -0.056 0.000 0.940 63 K CB -0.034 32.463 32.500 -0.004 0.000 0.729 63 K HN 0.128 nan 8.250 nan 0.000 0.451 64 V N 0.088 119.957 119.914 -0.075 0.000 2.436 64 V HA -0.055 4.065 4.120 0.000 0.000 0.240 64 V C 2.172 178.185 176.094 -0.135 0.000 1.040 64 V CA 0.746 62.997 62.300 -0.081 0.000 1.052 64 V CB -0.192 31.498 31.823 -0.222 0.000 0.707 64 V HN -0.020 nan 8.190 nan 0.000 0.469 65 V N 2.488 122.247 119.914 -0.259 0.000 2.867 65 V HA -0.198 3.922 4.120 0.000 0.000 0.260 65 V C 2.707 178.613 176.094 -0.314 0.000 1.099 65 V CA 2.075 64.198 62.300 -0.294 0.000 1.122 65 V CB -0.727 30.925 31.823 -0.286 0.000 0.708 65 V HN 0.713 nan 8.190 nan 0.000 0.490 66 R N -1.199 119.058 120.500 -0.405 0.000 2.237 66 R HA -0.071 4.269 4.340 0.000 0.000 0.219 66 R C 1.607 177.384 176.300 -0.872 0.000 1.080 66 R CA 1.798 57.456 56.100 -0.736 0.000 0.995 66 R CB -0.560 29.088 30.300 -1.087 0.000 0.875 66 R HN 0.511 nan 8.270 nan 0.000 0.462 67 F N 0.823 120.526 119.950 -0.412 0.000 2.727 67 F HA 0.379 4.906 4.527 0.000 0.000 0.302 67 F C 0.690 176.332 175.800 -0.263 0.000 1.097 67 F CA -0.361 57.487 58.000 -0.254 0.000 1.330 67 F CB 0.257 39.177 39.000 -0.132 0.000 1.084 67 F HN -0.131 nan 8.300 nan 0.000 0.578 68 M N 0.025 119.519 119.600 -0.177 0.000 2.423 68 M HA 0.349 4.829 4.480 0.000 0.000 0.335 68 M C 0.400 176.485 176.300 -0.357 0.000 1.177 68 M CA -0.631 54.539 55.300 -0.217 0.000 1.038 68 M CB 1.652 34.134 32.600 -0.197 0.000 1.641 68 M HN 0.004 nan 8.290 nan 0.000 0.455 69 S N -0.188 115.342 115.700 -0.285 0.000 2.745 69 S HA 0.345 4.815 4.470 0.000 0.000 0.292 69 S C 0.290 174.795 174.600 -0.158 0.000 1.133 69 S CA -0.781 57.281 58.200 -0.230 0.000 0.998 69 S CB 1.103 64.255 63.200 -0.079 0.000 1.087 69 S HN 0.672 nan 8.310 nan 0.000 0.551 70 D N 1.107 121.432 120.400 -0.125 0.000 2.149 70 D HA -0.042 4.598 4.640 0.000 0.000 0.198 70 D C 2.174 178.155 176.300 -0.533 0.000 0.990 70 D CA 1.833 55.577 54.000 -0.427 0.000 0.839 70 D CB -0.847 39.714 40.800 -0.398 0.000 0.948 70 D HN 0.681 nan 8.370 nan 0.000 0.460 71 A N 0.325 123.034 122.820 -0.185 0.000 1.908 71 A HA -0.179 4.141 4.320 0.000 0.000 0.218 71 A C 2.436 180.012 177.584 -0.015 0.000 1.181 71 A CA 1.968 53.988 52.037 -0.027 0.000 0.627 71 A CB -0.590 18.436 19.000 0.042 0.000 0.818 71 A HN 0.177 nan 8.150 nan 0.000 0.445 72 S N -0.386 115.288 115.700 -0.043 0.000 2.383 72 S HA -0.056 4.414 4.470 0.000 0.000 0.227 72 S C 1.795 176.415 174.600 0.033 0.000 1.026 72 S CA 1.275 59.483 58.200 0.013 0.000 0.981 72 S CB -0.446 62.746 63.200 -0.013 0.000 0.818 72 S HN 0.537 nan 8.310 nan 0.000 0.472 73 I N 0.412 120.920 120.570 -0.103 0.000 2.179 73 I HA -0.213 3.957 4.170 0.000 0.000 0.242 73 I C 2.030 178.204 176.117 0.094 0.000 1.088 73 I CA 1.309 62.559 61.300 -0.083 0.000 1.357 73 I CB -0.413 37.445 38.000 -0.238 0.000 1.051 73 I HN 0.264 nan 8.210 nan 0.000 0.409 74 Y N 0.794 121.135 120.300 0.068 0.000 2.181 74 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 74 Y C 2.658 178.601 175.900 0.072 0.000 1.146 74 Y CA 0.770 58.904 58.100 0.056 0.000 1.164 74 Y CB -1.351 37.121 38.460 0.020 0.000 0.982 74 Y HN 0.123 nan 8.280 nan 0.000 0.515 75 A N -0.534 122.426 122.820 0.234 0.000 1.930 75 A HA -0.183 4.138 4.320 0.000 0.000 0.217 75 A C 2.205 179.883 177.584 0.156 0.000 1.175 75 A CA 1.248 53.374 52.037 0.147 0.000 0.627 75 A CB -1.323 17.746 19.000 0.114 0.000 0.815 75 A HN 0.438 nan 8.150 nan 0.000 0.443 76 F N 0.713 120.716 119.950 0.089 0.000 2.075 76 F HA -0.162 4.365 4.527 0.000 0.000 0.297 76 F C 1.943 177.828 175.800 0.142 0.000 1.113 76 F CA 1.890 59.983 58.000 0.154 0.000 1.218 76 F CB -0.195 38.869 39.000 0.106 0.000 0.984 76 F HN 0.142 nan 8.300 nan 0.000 0.472 77 L N -0.679 120.768 121.223 0.374 0.000 2.083 77 L HA -0.234 4.106 4.340 0.000 0.000 0.209 77 L C 2.473 179.386 176.870 0.072 0.000 1.083 77 L CA 1.396 56.378 54.840 0.236 0.000 0.752 77 L CB -0.975 41.221 42.059 0.228 0.000 0.899 77 L HN 0.087 nan 8.230 nan 0.000 0.433 78 S N -0.420 115.310 115.700 0.050 0.000 2.402 78 S HA -0.185 4.285 4.470 0.000 0.000 0.229 78 S C 1.922 176.454 174.600 -0.113 0.000 1.021 78 S CA 1.410 59.596 58.200 -0.023 0.000 0.974 78 S CB -0.189 63.000 63.200 -0.018 0.000 0.800 78 S HN 0.364 nan 8.310 nan 0.000 0.484 79 M N 1.343 120.822 119.600 -0.202 0.000 2.175 79 M HA -0.073 4.407 4.480 0.000 0.000 0.264 79 M C 1.934 177.941 176.300 -0.488 0.000 1.063 79 M CA 1.357 56.392 55.300 -0.441 0.000 1.119 79 M CB -0.099 32.053 32.600 -0.746 0.000 1.377 79 M HN 0.227 nan 8.290 nan 0.000 0.415 80 E N -0.100 119.907 120.200 -0.322 0.000 2.058 80 E HA -0.262 4.088 4.350 0.000 0.000 0.194 80 E C 2.025 178.552 176.600 -0.122 0.000 0.997 80 E CA 1.678 57.971 56.400 -0.177 0.000 0.801 80 E CB -0.135 29.549 29.700 -0.027 0.000 0.746 80 E HN 0.672 nan 8.360 nan 0.000 0.450 81 Q N 0.045 119.795 119.800 -0.083 0.000 2.084 81 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 81 Q C 2.210 178.178 176.000 -0.053 0.000 0.978 81 Q CA 1.322 57.099 55.803 -0.042 0.000 0.844 81 Q CB -0.155 28.570 28.738 -0.022 0.000 0.898 81 Q HN 0.223 nan 8.270 nan 0.000 0.426 82 A N 0.903 123.666 122.820 -0.096 0.000 1.902 82 A HA -0.173 4.147 4.320 0.000 0.000 0.217 82 A C 2.049 179.601 177.584 -0.053 0.000 1.181 82 A CA 1.117 53.115 52.037 -0.065 0.000 0.623 82 A CB -0.620 18.338 19.000 -0.071 0.000 0.818 82 A HN 0.296 nan 8.150 nan 0.000 0.443 83 I N -0.298 120.174 120.570 -0.163 0.000 2.179 83 I HA -0.303 3.867 4.170 0.000 0.000 0.242 83 I C 3.005 179.082 176.117 -0.067 0.000 1.088 83 I CA 1.166 62.355 61.300 -0.186 0.000 1.357 83 I CB -0.351 37.389 38.000 -0.433 0.000 1.051 83 I HN 0.370 nan 8.210 nan 0.000 0.409 84 A N 0.255 123.049 122.820 -0.044 0.000 1.877 84 A HA -0.303 4.017 4.320 0.000 0.000 0.216 84 A C 2.002 179.603 177.584 0.027 0.000 1.186 84 A CA 2.318 54.358 52.037 0.005 0.000 0.620 84 A CB -0.796 18.210 19.000 0.011 0.000 0.822 84 A HN 0.450 nan 8.150 nan 0.000 0.443 85 D N -0.374 120.049 120.400 0.037 0.000 2.218 85 D HA 0.003 4.644 4.640 0.000 0.000 0.204 85 D C 1.789 178.154 176.300 0.109 0.000 0.976 85 D CA 1.311 55.362 54.000 0.085 0.000 0.853 85 D CB -0.120 40.751 40.800 0.119 0.000 0.939 85 D HN 0.354 nan 8.370 nan 0.000 0.481 86 A N -0.758 122.109 122.820 0.078 0.000 2.123 86 A HA 0.390 4.710 4.320 0.000 0.000 0.214 86 A C 1.881 179.502 177.584 0.061 0.000 1.152 86 A CA 1.029 53.111 52.037 0.076 0.000 0.728 86 A CB -0.461 18.563 19.000 0.040 0.000 0.814 86 A HN 0.447 nan 8.150 nan 0.000 0.464 87 G N -1.174 107.657 108.800 0.052 0.000 2.160 87 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 87 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 87 G C -0.053 174.887 174.900 0.067 0.000 1.022 87 G CA 0.346 45.477 45.100 0.050 0.000 0.741 87 G HN 0.443 nan 8.290 nan 0.000 0.508 88 L N 0.654 121.923 121.223 0.075 0.000 2.325 88 L HA 0.703 5.043 4.340 0.000 0.000 0.279 88 L C 0.496 177.491 176.870 0.207 0.000 1.054 88 L CA -0.632 54.291 54.840 0.138 0.000 0.804 88 L CB 1.878 44.011 42.059 0.124 0.000 1.200 88 L HN 0.147 nan 8.230 nan 0.000 0.436 89 S N 1.868 117.729 115.700 0.268 0.000 2.566 89 S HA 0.400 4.870 4.470 0.000 0.000 0.298 89 S C -1.893 172.847 174.600 0.234 0.000 1.083 89 S CA -1.082 57.269 58.200 0.252 0.000 0.978 89 S CB 2.190 65.463 63.200 0.122 0.000 1.073 89 S HN 0.372 nan 8.310 nan 0.000 0.491 90 P HA -0.237 nan 4.420 nan 0.000 0.219 90 P C 1.261 178.377 177.300 -0.305 0.000 1.158 90 P CA 1.270 64.156 63.100 -0.356 0.000 0.895 90 P CB 0.166 31.765 31.700 -0.168 0.000 0.792 91 E N -1.040 119.092 120.200 -0.113 0.000 2.267 91 E HA -0.191 4.159 4.350 0.000 0.000 0.197 91 E C 1.684 178.257 176.600 -0.045 0.000 0.998 91 E CA 1.109 57.463 56.400 -0.076 0.000 0.830 91 E CB -0.314 29.369 29.700 -0.028 0.000 0.751 91 E HN 0.176 nan 8.360 nan 0.000 0.491 92 A N -0.106 122.720 122.820 0.010 0.000 1.997 92 A HA -0.036 4.284 4.320 0.000 0.000 0.212 92 A C 1.644 179.314 177.584 0.143 0.000 1.178 92 A CA 0.735 52.830 52.037 0.096 0.000 0.698 92 A CB -0.250 18.847 19.000 0.162 0.000 0.842 92 A HN 0.543 nan 8.150 nan 0.000 0.458 93 Y N -1.525 118.815 120.300 0.068 0.000 2.444 93 Y HA 0.467 5.017 4.550 0.000 0.000 0.252 93 Y C 0.762 176.692 175.900 0.050 0.000 1.091 93 Y CA -0.541 57.615 58.100 0.093 0.000 1.276 93 Y CB -0.139 38.447 38.460 0.210 0.000 1.170 93 Y HN 0.151 nan 8.280 nan 0.000 0.517 94 Q N 1.978 121.431 119.800 -0.579 0.000 2.299 94 Q HA 0.178 4.518 4.340 0.000 0.000 0.246 94 Q C -0.230 175.568 176.000 -0.337 0.000 0.935 94 Q CA -0.367 55.161 55.803 -0.457 0.000 0.887 94 Q CB 0.494 28.906 28.738 -0.543 0.000 1.223 94 Q HN 0.373 nan 8.270 nan 0.000 0.439 95 N N 1.819 120.218 118.700 -0.502 0.000 2.727 95 N HA -0.213 4.528 4.740 0.000 0.000 0.249 95 N C -1.213 174.057 175.510 -0.399 0.000 1.048 95 N CA 0.787 53.312 53.050 -0.875 0.000 0.714 95 N CB -1.104 37.096 38.487 -0.478 0.000 0.959 95 N HN 0.532 nan 8.380 nan 0.000 0.544 96 N N 0.097 118.674 118.700 -0.204 0.000 2.524 96 N HA 0.326 5.066 4.740 0.000 0.000 0.261 96 N C -1.935 173.621 175.510 0.076 0.000 0.998 96 N CA -1.917 51.123 53.050 -0.016 0.000 0.915 96 N CB 1.514 40.005 38.487 0.007 0.000 1.187 96 N HN -0.170 nan 8.380 nan 0.000 0.507 97 P HA -0.040 nan 4.420 nan 0.000 0.222 97 P C 0.447 177.783 177.300 0.059 0.000 1.142 97 P CA 1.110 64.277 63.100 0.111 0.000 0.788 97 P CB 0.312 32.064 31.700 0.088 0.000 0.767 98 R N -1.113 119.407 120.500 0.034 0.000 2.388 98 R HA 0.203 4.543 4.340 0.000 0.000 0.247 98 R C -0.374 175.902 176.300 -0.040 0.000 0.931 98 R CA 0.011 56.107 56.100 -0.008 0.000 1.082 98 R CB 0.412 30.699 30.300 -0.021 0.000 1.135 98 R HN 0.067 nan 8.270 nan 0.000 0.525 99 V N 0.266 120.185 119.914 0.008 0.000 2.444 99 V HA 0.586 4.706 4.120 0.000 0.000 0.294 99 V C 0.344 176.480 176.094 0.070 0.000 1.022 99 V CA -0.746 61.564 62.300 0.018 0.000 0.850 99 V CB 1.676 33.569 31.823 0.116 0.000 0.992 99 V HN 0.318 nan 8.190 nan 0.000 0.426 100 G N 3.190 112.004 108.800 0.023 0.000 3.105 100 G HA2 0.851 4.811 3.960 0.000 0.000 0.277 100 G HA3 0.851 4.811 3.960 0.000 0.000 0.277 100 G C -1.773 173.174 174.900 0.079 0.000 1.375 100 G CA -0.764 44.356 45.100 0.033 0.000 0.962 100 G HN 0.719 nan 8.290 nan 0.000 0.541 101 L N -0.466 120.753 121.223 -0.006 0.000 2.493 101 L HA 0.723 5.063 4.340 0.000 0.000 0.265 101 L C -1.590 175.197 176.870 -0.138 0.000 0.954 101 L CA -0.761 54.080 54.840 0.002 0.000 0.844 101 L CB 1.893 43.979 42.059 0.046 0.000 1.302 101 L HN 0.444 nan 8.230 nan 0.000 0.405 102 I N 5.249 125.751 120.570 -0.112 0.000 2.517 102 I HA 0.713 4.883 4.170 0.000 0.000 0.280 102 I C -0.582 175.519 176.117 -0.026 0.000 1.061 102 I CA -0.309 60.915 61.300 -0.128 0.000 1.091 102 I CB 1.700 39.617 38.000 -0.138 0.000 1.205 102 I HN 0.680 nan 8.210 nan 0.000 0.459 103 A N 4.224 127.050 122.820 0.010 0.000 2.520 103 A HA 0.977 5.298 4.320 0.000 0.000 0.298 103 A C -0.604 177.015 177.584 0.058 0.000 1.051 103 A CA -0.461 51.593 52.037 0.028 0.000 0.690 103 A CB 1.961 20.972 19.000 0.018 0.000 1.281 103 A HN 0.742 nan 8.150 nan 0.000 0.402 104 G N -0.248 108.588 108.800 0.060 0.000 2.788 104 G HA2 0.804 4.764 3.960 0.000 0.000 0.293 104 G HA3 0.804 4.764 3.960 0.000 0.000 0.293 104 G C -0.530 174.408 174.900 0.064 0.000 1.392 104 G CA 0.184 45.327 45.100 0.072 0.000 0.810 104 G HN 1.815 nan 8.290 nan 0.000 0.508 105 S N -1.976 113.764 115.700 0.067 0.000 2.667 105 S HA 0.687 5.157 4.470 0.000 0.000 0.292 105 S C 1.036 175.675 174.600 0.065 0.000 1.126 105 S CA 0.211 58.450 58.200 0.064 0.000 0.881 105 S CB 1.566 64.806 63.200 0.067 0.000 1.132 105 S HN 1.462 nan 8.310 nan 0.000 0.492 106 G N -0.389 108.447 108.800 0.061 0.000 2.430 106 G HA2 0.380 4.340 3.960 0.000 0.000 0.216 106 G HA3 0.380 4.340 3.960 0.000 0.000 0.216 106 G C 0.745 175.692 174.900 0.079 0.000 1.146 106 G CA 0.261 45.400 45.100 0.064 0.000 0.793 106 G HN 1.370 nan 8.290 nan 0.000 0.537 107 G N -1.073 107.776 108.800 0.082 0.000 4.773 107 G HA2 0.508 4.468 3.960 0.000 0.000 0.269 107 G HA3 0.508 4.468 3.960 0.000 0.000 0.269 107 G C 0.935 175.879 174.900 0.073 0.000 0.992 107 G CA 0.702 45.850 45.100 0.080 0.000 0.775 107 G HN 0.960 nan 8.290 nan 0.000 0.471 108 G N 0.821 109.663 108.800 0.070 0.000 2.672 108 G HA2 -0.221 3.739 3.960 0.000 0.000 0.332 108 G HA3 -0.221 3.739 3.960 0.000 0.000 0.332 108 G C 0.598 175.545 174.900 0.078 0.000 1.213 108 G CA 1.043 46.184 45.100 0.069 0.000 0.980 108 G HN 1.695 nan 8.290 nan 0.000 0.548 109 S N 1.158 116.914 115.700 0.093 0.000 2.381 109 S HA 0.625 5.095 4.470 0.000 0.000 0.193 109 S C -1.377 173.288 174.600 0.108 0.000 1.287 109 S CA 0.052 58.327 58.200 0.125 0.000 1.199 109 S CB 1.773 65.100 63.200 0.212 0.000 1.214 109 S HN 0.242 nan 8.310 nan 0.000 0.444 110 P HA -0.116 nan 4.420 nan 0.000 0.216 110 P C 1.527 178.792 177.300 -0.059 0.000 1.150 110 P CA 0.758 63.850 63.100 -0.013 0.000 0.837 110 P CB 0.126 31.796 31.700 -0.049 0.000 0.786 111 R N -0.953 119.495 120.500 -0.087 0.000 2.083 111 R HA -0.127 4.213 4.340 0.000 0.000 0.237 111 R C 1.856 178.047 176.300 -0.181 0.000 1.137 111 R CA 1.681 57.660 56.100 -0.202 0.000 0.951 111 R CB -0.896 29.241 30.300 -0.272 0.000 0.851 111 R HN 0.108 nan 8.270 nan 0.000 0.434 112 F N 0.324 120.298 119.950 0.040 0.000 2.558 112 F HA 0.044 4.571 4.527 0.000 0.000 0.298 112 F C 2.458 178.360 175.800 0.170 0.000 1.119 112 F CA 0.736 58.814 58.000 0.131 0.000 1.451 112 F CB 0.040 39.081 39.000 0.069 0.000 1.091 112 F HN 0.143 nan 8.300 nan 0.000 0.563 113 Q N -0.167 119.762 119.800 0.214 0.000 2.083 113 Q HA -0.103 4.237 4.340 0.000 0.000 0.198 113 Q C 2.216 178.264 176.000 0.081 0.000 0.969 113 Q CA 1.210 57.094 55.803 0.135 0.000 0.838 113 Q CB -0.049 28.738 28.738 0.081 0.000 0.900 113 Q HN 0.230 nan 8.270 nan 0.000 0.436 114 V N 0.344 120.282 119.914 0.041 0.000 2.548 114 V HA -0.184 3.936 4.120 0.000 0.000 0.249 114 V C 1.798 177.912 176.094 0.033 0.000 1.055 114 V CA 1.480 63.784 62.300 0.007 0.000 1.065 114 V CB -0.590 31.194 31.823 -0.064 0.000 0.681 114 V HN 0.419 nan 8.190 nan 0.000 0.462 115 F N 2.324 122.240 119.950 -0.055 0.000 2.102 115 F HA -0.023 4.504 4.527 0.000 0.000 0.298 115 F C 2.157 177.971 175.800 0.023 0.000 1.105 115 F CA 1.731 59.706 58.000 -0.041 0.000 1.239 115 F CB -0.908 38.024 39.000 -0.115 0.000 0.991 115 F HN 0.125 nan 8.300 nan 0.000 0.474 116 G N -0.046 108.675 108.800 -0.132 0.000 2.421 116 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 116 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 116 G C 1.832 176.605 174.900 -0.211 0.000 1.171 116 G CA 0.999 45.975 45.100 -0.206 0.000 0.775 116 G HN 0.651 nan 8.290 nan 0.000 0.543 117 A N 0.993 123.748 122.820 -0.109 0.000 1.877 117 A HA -0.046 4.274 4.320 0.000 0.000 0.216 117 A C 2.120 179.639 177.584 -0.108 0.000 1.186 117 A CA 2.159 54.148 52.037 -0.079 0.000 0.620 117 A CB -0.472 18.510 19.000 -0.031 0.000 0.822 117 A HN 0.281 nan 8.150 nan 0.000 0.443 118 D N 0.088 120.410 120.400 -0.130 0.000 2.097 118 D HA -0.060 4.580 4.640 0.000 0.000 0.195 118 D C 2.265 178.459 176.300 -0.176 0.000 0.989 118 D CA 1.653 55.585 54.000 -0.113 0.000 0.827 118 D CB -0.485 40.274 40.800 -0.069 0.000 0.966 118 D HN 0.410 nan 8.370 nan 0.000 0.456 119 A N 0.610 123.217 122.820 -0.355 0.000 1.877 119 A HA -0.181 4.139 4.320 0.000 0.000 0.216 119 A C 2.165 179.630 177.584 -0.198 0.000 1.186 119 A CA 1.929 53.754 52.037 -0.353 0.000 0.620 119 A CB -0.622 17.968 19.000 -0.683 0.000 0.822 119 A HN 0.181 nan 8.150 nan 0.000 0.443 120 M N -0.013 119.477 119.600 -0.183 0.000 2.149 120 M HA -0.120 4.360 4.480 0.000 0.000 0.261 120 M C 1.842 178.099 176.300 -0.072 0.000 1.064 120 M CA 1.612 56.849 55.300 -0.104 0.000 1.102 120 M CB -0.439 32.111 32.600 -0.083 0.000 1.369 120 M HN 0.363 nan 8.290 nan 0.000 0.408 121 R N 0.111 120.569 120.500 -0.071 0.000 2.323 121 R HA 0.152 4.492 4.340 0.000 0.000 0.198 121 R C 1.052 177.330 176.300 -0.038 0.000 0.988 121 R CA 0.296 56.370 56.100 -0.044 0.000 1.041 121 R CB -0.562 29.717 30.300 -0.035 0.000 0.926 121 R HN 0.497 nan 8.270 nan 0.000 0.476 122 G N 1.070 109.840 108.800 -0.050 0.000 2.588 122 G HA2 0.112 4.072 3.960 0.000 0.000 0.281 122 G HA3 0.112 4.072 3.960 0.000 0.000 0.281 122 G C -1.477 173.407 174.900 -0.026 0.000 1.236 122 G CA -0.976 44.103 45.100 -0.035 0.000 0.969 122 G HN -0.044 nan 8.290 nan 0.000 0.504 123 P HA 0.002 nan 4.420 nan 0.000 0.229 123 P C 1.149 178.442 177.300 -0.012 0.000 1.160 123 P CA 0.490 63.583 63.100 -0.012 0.000 0.777 123 P CB 0.409 32.106 31.700 -0.006 0.000 0.814 124 R N -0.610 119.882 120.500 -0.015 0.000 2.254 124 R HA 0.185 4.525 4.340 0.000 0.000 0.195 124 R C 1.790 178.078 176.300 -0.020 0.000 0.957 124 R CA 0.739 56.832 56.100 -0.012 0.000 1.024 124 R CB -0.944 29.354 30.300 -0.004 0.000 0.952 124 R HN 0.209 nan 8.270 nan 0.000 0.484 125 G N 1.994 110.774 108.800 -0.032 0.000 2.651 125 G HA2 -0.391 3.569 3.960 0.000 0.000 0.315 125 G HA3 -0.391 3.569 3.960 0.000 0.000 0.315 125 G C 1.085 175.960 174.900 -0.041 0.000 1.258 125 G CA 0.650 45.727 45.100 -0.039 0.000 1.002 125 G HN 0.266 nan 8.290 nan 0.000 0.551 126 L N 0.441 121.646 121.223 -0.031 0.000 2.043 126 L HA -0.155 4.185 4.340 0.000 0.000 0.212 126 L C 3.028 179.886 176.870 -0.021 0.000 1.075 126 L CA 2.396 57.219 54.840 -0.027 0.000 0.752 126 L CB -0.562 41.483 42.059 -0.022 0.000 0.891 126 L HN 0.545 nan 8.230 nan 0.000 0.432 127 K N -0.068 120.323 120.400 -0.015 0.000 2.147 127 K HA -0.123 4.197 4.320 0.000 0.000 0.205 127 K C 2.201 178.809 176.600 0.013 0.000 1.049 127 K CA 1.294 57.579 56.287 -0.004 0.000 0.936 127 K CB -0.209 32.290 32.500 -0.002 0.000 0.722 127 K HN 0.321 nan 8.250 nan 0.000 0.446 128 A N 0.885 123.706 122.820 0.002 0.000 1.970 128 A HA -0.049 4.271 4.320 0.000 0.000 0.216 128 A C 2.316 179.917 177.584 0.029 0.000 1.170 128 A CA 0.830 52.877 52.037 0.017 0.000 0.645 128 A CB -0.331 18.650 19.000 -0.032 0.000 0.816 128 A HN 0.039 nan 8.150 nan 0.000 0.447 129 V N -0.488 119.408 119.914 -0.029 0.000 2.295 129 V HA 0.186 4.306 4.120 0.000 0.000 0.246 129 V C 1.603 177.795 176.094 0.163 0.000 1.049 129 V CA 1.241 63.535 62.300 -0.011 0.000 1.024 129 V CB -1.841 29.960 31.823 -0.038 0.000 0.648 129 V HN 1.244 nan 8.190 nan 0.000 0.447 130 G N 0.429 109.272 108.800 0.070 0.000 2.746 130 G HA2 -0.118 3.842 3.960 0.000 0.000 0.685 130 G HA3 -0.118 3.842 3.960 0.000 0.000 0.685 130 G C -1.869 172.978 174.900 -0.090 0.000 1.350 130 G CA -0.093 45.017 45.100 0.017 0.000 0.837 130 G HN 0.302 nan 8.290 nan 0.000 0.564 131 P HA 0.271 nan 4.420 nan 0.000 0.263 131 P C 0.000 177.034 177.300 -0.444 0.000 1.448 131 P CA 0.466 63.330 63.100 -0.393 0.000 0.983 131 P CB 0.019 31.429 31.700 -0.483 0.000 1.481 132 Y N -1.521 118.761 120.300 -0.030 0.000 2.481 132 Y HA 0.125 4.675 4.550 0.000 0.000 0.247 132 Y C 2.169 178.047 175.900 -0.036 0.000 1.151 132 Y CA -0.223 57.824 58.100 -0.089 0.000 1.238 132 Y CB -0.291 38.000 38.460 -0.281 0.000 1.179 132 Y HN -0.273 nan 8.280 nan 0.000 0.524 133 V N -1.242 118.764 119.914 0.153 0.000 2.453 133 V HA -0.213 3.907 4.120 0.000 0.000 0.247 133 V C 2.112 178.276 176.094 0.117 0.000 1.048 133 V CA 1.513 63.913 62.300 0.167 0.000 1.049 133 V CB -0.705 31.265 31.823 0.245 0.000 0.672 133 V HN 0.219 nan 8.190 nan 0.000 0.457 134 V N 1.311 121.288 119.914 0.106 0.000 2.255 134 V HA -0.300 3.820 4.120 0.000 0.000 0.247 134 V C 2.831 178.976 176.094 0.085 0.000 1.051 134 V CA 2.744 65.098 62.300 0.090 0.000 1.018 134 V CB -1.405 30.465 31.823 0.079 0.000 0.641 134 V HN 0.815 nan 8.190 nan 0.000 0.445 135 T N -1.985 112.638 114.554 0.115 0.000 2.962 135 T HA -0.164 4.186 4.350 0.000 0.000 0.270 135 T C 1.693 176.412 174.700 0.032 0.000 1.088 135 T CA 1.300 63.458 62.100 0.098 0.000 1.127 135 T CB -0.254 68.726 68.868 0.186 0.000 0.883 135 T HN 0.503 nan 8.240 nan 0.000 0.493 136 K N 1.020 121.404 120.400 -0.027 0.000 2.137 136 K HA 0.360 4.680 4.320 0.000 0.000 0.202 136 K C 2.658 179.248 176.600 -0.016 0.000 1.052 136 K CA 0.904 57.099 56.287 -0.152 0.000 0.961 136 K CB -0.130 32.058 32.500 -0.520 0.000 0.741 136 K HN 0.404 nan 8.250 nan 0.000 0.452 137 A N 1.966 124.821 122.820 0.059 0.000 2.030 137 A HA 0.078 4.398 4.320 0.000 0.000 0.215 137 A C 1.253 178.882 177.584 0.075 0.000 1.164 137 A CA -0.066 52.032 52.037 0.102 0.000 0.697 137 A CB -0.424 18.657 19.000 0.135 0.000 0.827 137 A HN 0.321 nan 8.150 nan 0.000 0.457 138 M N -1.473 118.164 119.600 0.062 0.000 2.252 138 M HA 0.434 4.914 4.480 0.000 0.000 0.329 138 M C 0.983 177.316 176.300 0.055 0.000 1.101 138 M CA 0.453 55.786 55.300 0.055 0.000 1.117 138 M CB 0.408 33.039 32.600 0.051 0.000 1.563 138 M HN 0.072 nan 8.290 nan 0.000 0.445 139 A N 2.220 125.073 122.820 0.054 0.000 1.940 139 A HA -0.124 4.196 4.320 0.000 0.000 0.219 139 A C 2.094 179.715 177.584 0.061 0.000 1.176 139 A CA 2.078 54.150 52.037 0.057 0.000 0.631 139 A CB -1.044 17.988 19.000 0.053 0.000 0.814 139 A HN 1.029 nan 8.150 nan 0.000 0.446 140 S N -0.535 115.202 115.700 0.061 0.000 2.701 140 S HA 0.261 4.732 4.470 0.000 0.000 0.220 140 S C 1.648 176.284 174.600 0.060 0.000 0.954 140 S CA 0.615 58.857 58.200 0.070 0.000 0.936 140 S CB -0.543 62.702 63.200 0.075 0.000 0.777 140 S HN 0.625 nan 8.310 nan 0.000 0.518 141 G N 2.187 111.018 108.800 0.052 0.000 2.513 141 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 141 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 141 G C 1.318 176.245 174.900 0.046 0.000 1.160 141 G CA 1.242 46.366 45.100 0.040 0.000 0.767 141 G HN 0.494 nan 8.290 nan 0.000 0.571 142 V N 1.749 121.696 119.914 0.055 0.000 2.332 142 V HA -0.223 3.897 4.120 0.000 0.000 0.248 142 V C 3.274 179.412 176.094 0.073 0.000 1.055 142 V CA 2.537 64.877 62.300 0.066 0.000 1.038 142 V CB -0.528 31.334 31.823 0.066 0.000 0.651 142 V HN 0.642 nan 8.190 nan 0.000 0.450 143 S N 0.691 116.431 115.700 0.066 0.000 2.377 143 S HA -0.032 4.438 4.470 0.000 0.000 0.223 143 S C 2.132 176.769 174.600 0.061 0.000 1.030 143 S CA 1.043 59.279 58.200 0.060 0.000 0.970 143 S CB -0.472 62.763 63.200 0.058 0.000 0.830 143 S HN 0.542 nan 8.310 nan 0.000 0.473 144 A N 1.010 123.862 122.820 0.054 0.000 1.877 144 A HA -0.069 4.251 4.320 0.000 0.000 0.216 144 A C 2.376 179.977 177.584 0.027 0.000 1.186 144 A CA 1.551 53.608 52.037 0.033 0.000 0.620 144 A CB -1.498 17.514 19.000 0.020 0.000 0.822 144 A HN 0.690 nan 8.150 nan 0.000 0.443 145 C N -1.175 118.151 119.300 0.043 0.000 2.472 145 C HA 0.138 4.598 4.460 0.000 0.000 0.278 145 C C 2.285 177.366 174.990 0.151 0.000 1.447 145 C CA 0.691 59.740 59.018 0.051 0.000 1.773 145 C CB -1.314 26.451 27.740 0.042 0.000 1.793 145 C HN 0.529 nan 8.230 nan 0.000 0.544 146 L N 0.390 121.728 121.223 0.191 0.000 2.349 146 L HA 0.261 4.601 4.340 0.000 0.000 0.200 146 L C 2.644 179.696 176.870 0.305 0.000 1.064 146 L CA 1.600 56.640 54.840 0.334 0.000 0.821 146 L CB -1.215 40.993 42.059 0.249 0.000 1.027 146 L HN 0.143 nan 8.230 nan 0.000 0.476 147 A N -0.873 122.046 122.820 0.164 0.000 1.940 147 A HA -0.193 4.127 4.320 0.000 0.000 0.219 147 A C 2.289 179.947 177.584 0.125 0.000 1.176 147 A CA 2.421 54.540 52.037 0.137 0.000 0.631 147 A CB -0.968 18.080 19.000 0.081 0.000 0.814 147 A HN 0.419 nan 8.150 nan 0.000 0.446 148 T N 0.434 115.031 114.554 0.071 0.000 2.639 148 T HA -0.068 4.283 4.350 0.000 0.000 0.261 148 T C -0.030 174.672 174.700 0.003 0.000 1.053 148 T CA 1.650 63.760 62.100 0.017 0.000 1.158 148 T CB -1.100 67.731 68.868 -0.061 0.000 0.863 148 T HN 0.506 nan 8.240 nan 0.000 0.413 149 P HA -0.024 nan 4.420 nan 0.000 0.218 149 P C 0.881 178.068 177.300 -0.189 0.000 1.149 149 P CA 1.130 64.159 63.100 -0.118 0.000 0.817 149 P CB -0.284 31.346 31.700 -0.118 0.000 0.785 150 F N 0.346 120.322 119.950 0.043 0.000 2.811 150 F HA 0.170 4.697 4.527 0.000 0.000 0.301 150 F C 0.984 176.794 175.800 0.016 0.000 1.151 150 F CA 0.035 58.050 58.000 0.025 0.000 1.412 150 F CB -0.445 38.516 39.000 -0.065 0.000 1.113 150 F HN -0.205 nan 8.300 nan 0.000 0.579 151 K N 0.966 121.434 120.400 0.114 0.000 3.148 151 K HA -0.193 4.127 4.320 0.000 0.000 0.267 151 K C -0.533 176.100 176.600 0.055 0.000 0.996 151 K CA -0.019 56.296 56.287 0.047 0.000 0.737 151 K CB -1.638 30.821 32.500 -0.068 0.000 1.308 151 K HN 0.135 nan 8.250 nan 0.000 0.470 152 I N 0.886 121.551 120.570 0.160 0.000 2.529 152 I HA 0.024 4.194 4.170 0.000 0.000 0.284 152 I C 1.758 178.039 176.117 0.274 0.000 1.082 152 I CA 0.417 61.825 61.300 0.180 0.000 1.406 152 I CB 0.741 38.842 38.000 0.170 0.000 1.405 152 I HN 0.285 nan 8.210 nan 0.000 0.548 153 H N 3.118 122.222 119.070 0.056 0.000 2.885 153 H HA 0.166 4.722 4.556 0.000 0.000 0.260 153 H C 1.385 176.727 175.328 0.024 0.000 0.985 153 H CA 0.057 56.124 56.048 0.031 0.000 1.210 153 H CB 1.380 31.156 29.762 0.023 0.000 1.466 153 H HN 0.774 nan 8.280 nan 0.000 0.493 154 G N 0.817 109.703 108.800 0.143 0.000 2.735 154 G HA2 0.110 4.070 3.960 0.000 0.000 0.192 154 G HA3 0.110 4.070 3.960 0.000 0.000 0.192 154 G C -0.101 174.812 174.900 0.023 0.000 1.547 154 G CA -0.355 44.784 45.100 0.065 0.000 1.080 154 G HN 0.075 nan 8.290 nan 0.000 0.569 155 V N 1.024 120.921 119.914 -0.028 0.000 2.872 155 V HA 0.357 4.477 4.120 0.000 0.000 0.307 155 V C -0.293 175.692 176.094 -0.181 0.000 1.072 155 V CA 0.316 62.552 62.300 -0.106 0.000 1.148 155 V CB 1.190 32.902 31.823 -0.185 0.000 0.954 155 V HN 0.844 nan 8.190 nan 0.000 0.490 156 N N 5.067 123.627 118.700 -0.233 0.000 2.699 156 N HA 0.434 5.174 4.740 0.000 0.000 0.271 156 N C -1.286 174.180 175.510 -0.074 0.000 1.216 156 N CA -0.416 52.531 53.050 -0.173 0.000 0.844 156 N CB 0.978 39.455 38.487 -0.017 0.000 1.462 156 N HN 0.708 nan 8.380 nan 0.000 0.555 157 Y N -1.163 119.159 120.300 0.036 0.000 2.814 157 Y HA 0.666 5.216 4.550 0.000 0.000 0.348 157 Y C -1.268 174.651 175.900 0.032 0.000 1.245 157 Y CA -1.211 56.907 58.100 0.030 0.000 1.086 157 Y CB 0.339 38.814 38.460 0.024 0.000 1.373 157 Y HN 0.130 nan 8.280 nan 0.000 0.451 158 S N 1.132 117.033 115.700 0.336 0.000 2.578 158 S HA 0.735 5.205 4.470 0.000 0.000 0.301 158 S C -1.002 173.734 174.600 0.227 0.000 1.091 158 S CA -0.795 57.538 58.200 0.222 0.000 1.032 158 S CB 1.388 64.667 63.200 0.132 0.000 1.064 158 S HN 0.511 nan 8.310 nan 0.000 0.508 159 I N 2.541 123.218 120.570 0.178 0.000 2.418 159 I HA 0.342 4.512 4.170 0.000 0.000 0.287 159 I C -0.304 175.880 176.117 0.112 0.000 1.008 159 I CA -0.385 60.995 61.300 0.133 0.000 1.104 159 I CB 1.820 39.916 38.000 0.159 0.000 1.264 159 I HN 0.638 nan 8.210 nan 0.000 0.438 160 S N 3.261 119.012 115.700 0.084 0.000 2.473 160 S HA 0.665 5.136 4.470 0.000 0.000 0.307 160 S C -0.062 174.593 174.600 0.091 0.000 1.094 160 S CA -0.554 57.698 58.200 0.087 0.000 1.070 160 S CB 1.633 64.876 63.200 0.072 0.000 1.019 160 S HN 0.660 nan 8.310 nan 0.000 0.480 161 S N 0.817 116.593 115.700 0.127 0.000 2.646 161 S HA 0.640 5.111 4.470 0.000 0.000 0.217 161 S C 0.581 175.268 174.600 0.144 0.000 0.836 161 S CA -0.201 58.092 58.200 0.155 0.000 1.094 161 S CB -0.608 62.755 63.200 0.271 0.000 1.557 161 S HN 2.235 nan 8.310 nan 0.000 0.449 162 A N 0.608 123.485 122.820 0.095 0.000 5.479 162 A HA -0.313 4.007 4.320 0.000 0.000 0.301 162 A C 1.526 179.110 177.584 -0.001 0.000 1.961 162 A CA 0.987 53.045 52.037 0.036 0.000 0.716 162 A CB -2.091 16.925 19.000 0.026 0.000 1.266 162 A HN 1.440 nan 8.150 nan 0.000 0.372 163 C N 0.454 119.716 119.300 -0.062 0.000 2.511 163 C HA 0.406 4.866 4.460 0.000 0.000 0.277 163 C C 2.458 177.450 174.990 0.002 0.000 1.451 163 C CA 1.021 60.018 59.018 -0.035 0.000 1.735 163 C CB -1.918 25.801 27.740 -0.034 0.000 1.704 163 C HN 1.354 nan 8.230 nan 0.000 0.571 164 A N -0.500 122.340 122.820 0.033 0.000 2.431 164 A HA 0.149 4.469 4.320 0.000 0.000 0.239 164 A C 1.864 179.463 177.584 0.025 0.000 1.230 164 A CA 0.625 52.650 52.037 -0.020 0.000 0.928 164 A CB -0.499 18.514 19.000 0.021 0.000 1.006 164 A HN 0.407 nan 8.150 nan 0.000 0.520 165 T N 1.609 116.221 114.554 0.097 0.000 2.531 165 T HA -0.277 4.073 4.350 0.000 0.000 0.261 165 T C 2.277 177.025 174.700 0.080 0.000 1.141 165 T CA 2.810 64.983 62.100 0.121 0.000 1.176 165 T CB -0.555 68.361 68.868 0.079 0.000 0.863 165 T HN 0.815 nan 8.240 nan 0.000 0.424 166 S N 1.613 117.322 115.700 0.015 0.000 2.474 166 S HA 0.122 4.592 4.470 0.000 0.000 0.235 166 S C 2.270 176.838 174.600 -0.054 0.000 0.997 166 S CA 0.861 59.051 58.200 -0.017 0.000 0.949 166 S CB -0.474 62.700 63.200 -0.043 0.000 0.766 166 S HN 0.574 nan 8.310 nan 0.000 0.517 167 A N 1.790 124.556 122.820 -0.090 0.000 1.897 167 A HA 0.012 4.332 4.320 0.000 0.000 0.215 167 A C 1.918 179.436 177.584 -0.111 0.000 1.181 167 A CA 1.316 53.267 52.037 -0.143 0.000 0.620 167 A CB -1.020 17.849 19.000 -0.219 0.000 0.821 167 A HN 0.678 nan 8.150 nan 0.000 0.443 168 H N -1.558 117.541 119.070 0.049 0.000 2.423 168 H HA -0.111 4.445 4.556 0.000 0.000 0.297 168 H C 2.165 177.487 175.328 -0.011 0.000 1.075 168 H CA 1.253 57.355 56.048 0.089 0.000 1.342 168 H CB -0.181 29.661 29.762 0.133 0.000 1.395 168 H HN 0.535 nan 8.280 nan 0.000 0.530 169 C N 0.234 119.590 119.300 0.093 0.000 2.432 169 C HA -0.135 4.325 4.460 0.000 0.000 0.277 169 C C 2.682 177.631 174.990 -0.068 0.000 1.249 169 C CA 0.803 59.842 59.018 0.035 0.000 1.725 169 C CB -0.817 26.938 27.740 0.025 0.000 2.028 169 C HN 0.527 nan 8.230 nan 0.000 0.477 170 I N 1.191 121.689 120.570 -0.121 0.000 2.179 170 I HA -0.138 4.032 4.170 0.000 0.000 0.242 170 I C 2.737 178.662 176.117 -0.320 0.000 1.088 170 I CA 1.893 63.081 61.300 -0.186 0.000 1.357 170 I CB -0.959 36.935 38.000 -0.176 0.000 1.051 170 I HN 0.456 nan 8.210 nan 0.000 0.409 171 G N 0.469 108.938 108.800 -0.551 0.000 2.422 171 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 171 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 171 G C 1.497 175.956 174.900 -0.736 0.000 1.146 171 G CA 0.740 45.051 45.100 -1.314 0.000 0.769 171 G HN 0.350 nan 8.290 nan 0.000 0.547 172 N N 1.063 119.585 118.700 -0.296 0.000 2.244 172 N HA -0.049 4.691 4.740 0.000 0.000 0.183 172 N C 2.539 178.015 175.510 -0.057 0.000 1.016 172 N CA 1.090 54.114 53.050 -0.043 0.000 0.866 172 N CB -0.114 38.432 38.487 0.099 0.000 0.980 172 N HN 0.251 nan 8.380 nan 0.000 0.430 173 A N 0.717 123.469 122.820 -0.114 0.000 1.902 173 A HA -0.069 4.251 4.320 0.000 0.000 0.217 173 A C 2.490 180.004 177.584 -0.117 0.000 1.181 173 A CA 1.178 53.145 52.037 -0.117 0.000 0.623 173 A CB -0.784 18.130 19.000 -0.142 0.000 0.818 173 A HN 0.152 nan 8.150 nan 0.000 0.443 174 V N 0.145 119.968 119.914 -0.151 0.000 2.343 174 V HA -0.290 3.830 4.120 0.000 0.000 0.247 174 V C 2.416 178.479 176.094 -0.050 0.000 1.051 174 V CA 2.366 64.598 62.300 -0.113 0.000 1.036 174 V CB -0.835 30.904 31.823 -0.139 0.000 0.654 174 V HN 0.649 nan 8.190 nan 0.000 0.451 175 E N -0.626 119.558 120.200 -0.027 0.000 2.110 175 E HA -0.243 4.107 4.350 0.000 0.000 0.193 175 E C 2.396 179.008 176.600 0.019 0.000 0.988 175 E CA 1.110 57.531 56.400 0.035 0.000 0.804 175 E CB -0.144 29.608 29.700 0.086 0.000 0.745 175 E HN 0.550 nan 8.360 nan 0.000 0.458 176 Q N 0.164 119.965 119.800 0.001 0.000 2.124 176 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 176 Q C 2.249 178.235 176.000 -0.024 0.000 0.977 176 Q CA 1.074 56.873 55.803 -0.005 0.000 0.850 176 Q CB -0.193 28.529 28.738 -0.026 0.000 0.901 176 Q HN 0.298 nan 8.270 nan 0.000 0.429 177 I N 0.985 121.529 120.570 -0.042 0.000 2.252 177 I HA -0.247 3.923 4.170 0.000 0.000 0.245 177 I C 2.362 178.467 176.117 -0.021 0.000 1.102 177 I CA 1.261 62.532 61.300 -0.048 0.000 1.385 177 I CB -0.385 37.575 38.000 -0.067 0.000 1.064 177 I HN 0.187 nan 8.210 nan 0.000 0.414 178 Q N -0.196 119.600 119.800 -0.007 0.000 2.170 178 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 178 Q C 2.112 178.120 176.000 0.012 0.000 0.976 178 Q CA 1.163 56.972 55.803 0.009 0.000 0.858 178 Q CB -0.210 28.544 28.738 0.025 0.000 0.907 178 Q HN 0.477 nan 8.270 nan 0.000 0.433 179 L N -0.640 120.591 121.223 0.013 0.000 2.552 179 L HA 0.070 4.410 4.340 0.000 0.000 0.227 179 L C 1.175 178.051 176.870 0.010 0.000 1.146 179 L CA 0.426 55.276 54.840 0.016 0.000 0.858 179 L CB -0.169 41.905 42.059 0.024 0.000 0.969 179 L HN 0.450 nan 8.230 nan 0.000 0.451 180 G N 0.149 108.950 108.800 0.001 0.000 2.148 180 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 180 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 180 G C 1.027 175.925 174.900 -0.003 0.000 0.981 180 G CA 0.655 45.754 45.100 -0.001 0.000 0.670 180 G HN 0.395 nan 8.290 nan 0.000 0.528 181 K N -0.815 119.582 120.400 -0.004 0.000 2.243 181 K HA 0.102 4.422 4.320 0.000 0.000 0.201 181 K C 0.943 177.532 176.600 -0.018 0.000 1.051 181 K CA 0.810 57.096 56.287 -0.002 0.000 0.970 181 K CB 0.070 32.576 32.500 0.010 0.000 0.755 181 K HN 0.429 nan 8.250 nan 0.000 0.465 182 Q N -0.155 119.621 119.800 -0.041 0.000 2.389 182 Q HA 0.141 4.481 4.340 0.000 0.000 0.277 182 Q C -0.565 175.365 176.000 -0.117 0.000 1.082 182 Q CA -0.340 55.418 55.803 -0.074 0.000 0.810 182 Q CB 2.047 30.733 28.738 -0.086 0.000 1.374 182 Q HN -0.030 nan 8.270 nan 0.000 0.422 183 D N 0.408 120.699 120.400 -0.181 0.000 2.301 183 D HA 0.256 4.896 4.640 0.000 0.000 0.206 183 D C 0.288 176.363 176.300 -0.375 0.000 0.979 183 D CA 0.846 54.664 54.000 -0.304 0.000 0.874 183 D CB 1.262 41.760 40.800 -0.504 0.000 0.968 183 D HN 0.373 nan 8.370 nan 0.000 0.510 184 I N 0.565 120.932 120.570 -0.338 0.000 2.656 184 I HA 0.257 4.427 4.170 0.000 0.000 0.292 184 I C -1.246 174.647 176.117 -0.373 0.000 1.144 184 I CA -0.778 60.286 61.300 -0.393 0.000 1.038 184 I CB 3.369 41.088 38.000 -0.468 0.000 1.244 184 I HN -0.420 nan 8.210 nan 0.000 0.420 185 V N 5.792 125.453 119.914 -0.422 0.000 2.569 185 V HA 0.388 4.508 4.120 0.000 0.000 0.301 185 V C -0.738 175.115 176.094 -0.402 0.000 1.044 185 V CA -0.578 61.527 62.300 -0.326 0.000 0.874 185 V CB 1.757 33.462 31.823 -0.197 0.000 1.002 185 V HN 0.382 nan 8.190 nan 0.000 0.424 186 F N 3.449 123.297 119.950 -0.171 0.000 2.438 186 F HA 0.684 5.211 4.527 0.000 0.000 0.356 186 F C 0.750 176.449 175.800 -0.167 0.000 1.099 186 F CA 0.026 57.909 58.000 -0.196 0.000 1.185 186 F CB 1.099 39.944 39.000 -0.258 0.000 1.115 186 F HN 0.574 nan 8.300 nan 0.000 0.526 187 A N 2.416 125.222 122.820 -0.023 0.000 2.386 187 A HA 0.944 5.264 4.320 0.000 0.000 0.311 187 A C 0.002 177.554 177.584 -0.053 0.000 1.068 187 A CA 0.087 52.093 52.037 -0.051 0.000 0.743 187 A CB 1.519 20.462 19.000 -0.094 0.000 1.258 187 A HN 1.056 nan 8.150 nan 0.000 0.429 188 G N -0.326 108.449 108.800 -0.041 0.000 2.564 188 G HA2 0.719 4.680 3.960 0.000 0.000 0.139 188 G HA3 0.719 4.680 3.960 0.000 0.000 0.139 188 G C -0.017 174.873 174.900 -0.017 0.000 1.147 188 G CA 0.563 45.636 45.100 -0.046 0.000 1.031 188 G HN 2.476 nan 8.290 nan 0.000 0.482 189 G N -2.130 106.665 108.800 -0.008 0.000 2.317 189 G HA2 0.781 4.741 3.960 0.000 0.000 0.293 189 G HA3 0.781 4.741 3.960 0.000 0.000 0.293 189 G C -0.439 174.486 174.900 0.041 0.000 1.287 189 G CA 0.844 45.957 45.100 0.022 0.000 0.850 189 G HN 2.243 nan 8.290 nan 0.000 0.515 190 G N -1.301 107.540 108.800 0.068 0.000 2.646 190 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 190 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 190 G C -2.019 172.952 174.900 0.118 0.000 1.445 190 G CA -0.142 45.028 45.100 0.116 0.000 0.814 190 G HN 0.760 nan 8.290 nan 0.000 0.495 191 E N -0.290 120.014 120.200 0.174 0.000 2.321 191 E HA 0.390 4.740 4.350 0.000 0.000 0.281 191 E C -0.142 176.588 176.600 0.217 0.000 0.910 191 E CA -0.676 55.808 56.400 0.140 0.000 0.770 191 E CB 1.565 31.313 29.700 0.080 0.000 1.225 191 E HN 0.711 nan 8.360 nan 0.000 0.417 192 E N 2.815 123.103 120.200 0.148 0.000 2.369 192 E HA 0.449 4.799 4.350 0.000 0.000 0.255 192 E C -0.744 175.929 176.600 0.122 0.000 1.172 192 E CA -0.852 55.636 56.400 0.146 0.000 0.932 192 E CB 1.125 30.859 29.700 0.057 0.000 1.040 192 E HN 0.241 nan 8.360 nan 0.000 0.454 193 L N 1.500 122.773 121.223 0.082 0.000 2.404 193 L HA 0.483 4.823 4.340 0.000 0.000 0.272 193 L C -1.441 175.474 176.870 0.075 0.000 0.980 193 L CA -0.302 54.551 54.840 0.023 0.000 0.836 193 L CB 1.115 43.051 42.059 -0.206 0.000 1.238 193 L HN 0.958 nan 8.230 nan 0.000 0.408 194 C N 2.005 121.411 119.300 0.177 0.000 3.284 194 C HA 0.435 4.895 4.460 0.000 0.000 0.338 194 C C 1.056 176.156 174.990 0.183 0.000 1.237 194 C CA -0.900 58.226 59.018 0.180 0.000 1.276 194 C CB 0.595 28.305 27.740 -0.050 0.000 1.601 194 C HN 1.070 nan 8.230 nan 0.000 0.494 195 W N 1.006 122.425 121.300 0.199 0.000 2.363 195 W HA 0.003 4.663 4.660 0.000 0.000 0.296 195 W C 1.085 177.674 176.519 0.118 0.000 1.212 195 W CA 1.901 59.325 57.345 0.131 0.000 1.260 195 W CB -1.185 28.310 29.460 0.058 0.000 1.131 195 W HN 0.884 nan 8.180 nan 0.000 0.530 196 E N 0.779 120.302 120.200 -1.128 0.000 2.136 196 E HA -0.287 4.063 4.350 0.000 0.000 0.202 196 E C 2.344 178.767 176.600 -0.296 0.000 1.019 196 E CA 2.959 58.736 56.400 -1.039 0.000 0.819 196 E CB -0.732 28.431 29.700 -0.894 0.000 0.739 196 E HN 0.383 nan 8.360 nan 0.000 0.458 197 M N -0.760 118.773 119.600 -0.111 0.000 2.325 197 M HA 0.094 4.574 4.480 0.000 0.000 0.265 197 M C 2.123 178.573 176.300 0.250 0.000 1.094 197 M CA 1.214 56.560 55.300 0.077 0.000 1.161 197 M CB 0.088 32.766 32.600 0.131 0.000 1.358 197 M HN 0.167 nan 8.290 nan 0.000 0.446 198 A N 0.693 123.681 122.820 0.280 0.000 1.908 198 A HA -0.248 4.072 4.320 0.000 0.000 0.218 198 A C 2.352 180.134 177.584 0.330 0.000 1.181 198 A CA 1.927 54.183 52.037 0.365 0.000 0.627 198 A CB -1.812 17.376 19.000 0.314 0.000 0.818 198 A HN 0.876 nan 8.150 nan 0.000 0.445 199 C N -0.375 119.092 119.300 0.279 0.000 2.410 199 C HA -0.095 4.365 4.460 0.000 0.000 0.281 199 C C 2.159 177.246 174.990 0.162 0.000 1.318 199 C CA 1.096 60.257 59.018 0.238 0.000 1.776 199 C CB -1.643 26.286 27.740 0.314 0.000 1.942 199 C HN 0.664 nan 8.230 nan 0.000 0.508 200 E N 0.330 120.596 120.200 0.109 0.000 2.106 200 E HA -0.094 4.256 4.350 0.000 0.000 0.192 200 E C 1.754 178.311 176.600 -0.071 0.000 0.984 200 E CA 1.381 57.763 56.400 -0.030 0.000 0.806 200 E CB -0.318 29.287 29.700 -0.159 0.000 0.750 200 E HN 0.771 nan 8.360 nan 0.000 0.458 201 F N 1.199 121.221 119.950 0.120 0.000 2.234 201 F HA -0.105 4.422 4.527 0.000 0.000 0.296 201 F C 2.210 178.036 175.800 0.043 0.000 1.089 201 F CA 0.979 59.051 58.000 0.120 0.000 1.343 201 F CB -0.131 38.940 39.000 0.118 0.000 1.040 201 F HN -0.050 nan 8.300 nan 0.000 0.498 202 D N 0.330 120.854 120.400 0.206 0.000 2.117 202 D HA -0.145 4.495 4.640 0.000 0.000 0.197 202 D C 2.235 178.585 176.300 0.083 0.000 0.987 202 D CA 1.251 55.315 54.000 0.106 0.000 0.829 202 D CB -0.251 40.610 40.800 0.102 0.000 0.961 202 D HN 0.159 nan 8.370 nan 0.000 0.460 203 A N -0.207 122.663 122.820 0.082 0.000 2.125 203 A HA -0.102 4.218 4.320 0.000 0.000 0.219 203 A C 2.226 179.837 177.584 0.045 0.000 1.156 203 A CA 0.998 53.067 52.037 0.054 0.000 0.671 203 A CB -0.491 18.535 19.000 0.043 0.000 0.794 203 A HN 0.308 nan 8.150 nan 0.000 0.459 204 M N -2.084 117.556 119.600 0.066 0.000 2.510 204 M HA 0.163 4.643 4.480 0.000 0.000 0.256 204 M C 1.363 177.710 176.300 0.078 0.000 1.132 204 M CA 0.830 56.172 55.300 0.071 0.000 1.105 204 M CB 0.358 33.033 32.600 0.124 0.000 1.375 204 M HN 0.615 nan 8.290 nan 0.000 0.477 205 G N 0.529 109.372 108.800 0.072 0.000 2.137 205 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 205 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 205 G C 0.653 175.591 174.900 0.063 0.000 1.002 205 G CA 0.328 45.460 45.100 0.053 0.000 0.702 205 G HN 0.555 nan 8.290 nan 0.000 0.515 206 A N -0.836 122.035 122.820 0.085 0.000 2.195 206 A HA 0.680 5.000 4.320 0.000 0.000 0.210 206 A C 1.168 178.605 177.584 -0.245 0.000 1.165 206 A CA 0.535 52.619 52.037 0.078 0.000 0.806 206 A CB 0.178 19.384 19.000 0.344 0.000 0.847 206 A HN 0.614 nan 8.150 nan 0.000 0.482 207 L N 0.174 121.239 121.223 -0.263 0.000 2.343 207 L HA 0.349 4.689 4.340 0.000 0.000 0.275 207 L C 0.699 177.484 176.870 -0.141 0.000 1.056 207 L CA -0.571 54.045 54.840 -0.373 0.000 0.804 207 L CB 1.629 43.532 42.059 -0.260 0.000 1.203 207 L HN 0.167 nan 8.230 nan 0.000 0.440 208 S N 0.317 115.962 115.700 -0.092 0.000 2.549 208 S HA 0.136 4.606 4.470 0.000 0.000 0.283 208 S C 0.757 175.369 174.600 0.020 0.000 1.320 208 S CA 0.187 58.405 58.200 0.031 0.000 1.058 208 S CB 0.443 63.699 63.200 0.094 0.000 0.882 208 S HN 0.829 nan 8.310 nan 0.000 0.498 209 T N 1.378 115.945 114.554 0.020 0.000 3.087 209 T HA 0.347 4.697 4.350 0.000 0.000 0.283 209 T C 0.801 175.447 174.700 -0.091 0.000 0.956 209 T CA -0.442 61.622 62.100 -0.060 0.000 0.894 209 T CB -0.082 68.738 68.868 -0.081 0.000 1.160 209 T HN 0.597 nan 8.240 nan 0.000 0.532 210 K N 0.186 120.542 120.400 -0.073 0.000 2.404 210 K HA 0.250 4.570 4.320 0.000 0.000 0.194 210 K C -0.304 176.007 176.600 -0.481 0.000 1.023 210 K CA 0.263 56.377 56.287 -0.288 0.000 1.094 210 K CB 0.218 32.476 32.500 -0.404 0.000 0.841 210 K HN 0.445 nan 8.250 nan 0.000 0.523 211 Y N -0.180 120.114 120.300 -0.010 0.000 2.716 211 Y HA 0.219 4.769 4.550 0.000 0.000 0.260 211 Y C 0.675 176.594 175.900 0.033 0.000 1.141 211 Y CA -0.588 57.522 58.100 0.016 0.000 1.168 211 Y CB -0.217 38.263 38.460 0.033 0.000 1.189 211 Y HN 0.072 nan 8.280 nan 0.000 0.549 212 N N 0.566 119.326 118.700 0.099 0.000 2.272 212 N HA -0.178 4.562 4.740 0.000 0.000 0.185 212 N C 0.832 176.443 175.510 0.168 0.000 1.014 212 N CA 1.258 54.396 53.050 0.147 0.000 0.870 212 N CB 0.096 38.621 38.487 0.063 0.000 0.975 212 N HN 0.397 nan 8.380 nan 0.000 0.433 213 D N -0.055 120.399 120.400 0.089 0.000 2.277 213 D HA -0.053 4.587 4.640 0.000 0.000 0.208 213 D C 0.737 177.081 176.300 0.073 0.000 0.962 213 D CA 1.075 55.104 54.000 0.048 0.000 0.865 213 D CB 0.082 40.889 40.800 0.012 0.000 0.939 213 D HN 0.324 nan 8.370 nan 0.000 0.510 214 T N -1.702 112.930 114.554 0.131 0.000 3.410 214 T HA 0.329 4.679 4.350 0.000 0.000 0.328 214 T C -2.335 172.460 174.700 0.158 0.000 1.567 214 T CA -1.707 60.474 62.100 0.136 0.000 1.626 214 T CB 1.870 70.831 68.868 0.155 0.000 0.939 214 T HN -0.297 nan 8.240 nan 0.000 0.656 215 P HA -0.213 nan 4.420 nan 0.000 0.219 215 P C 1.357 178.722 177.300 0.109 0.000 1.161 215 P CA 1.492 64.687 63.100 0.159 0.000 0.909 215 P CB 0.109 31.921 31.700 0.186 0.000 0.793 216 E N -0.825 119.426 120.200 0.086 0.000 2.472 216 E HA -0.138 4.212 4.350 0.000 0.000 0.200 216 E C 1.263 177.869 176.600 0.010 0.000 1.046 216 E CA 0.699 57.128 56.400 0.049 0.000 0.871 216 E CB -0.262 29.464 29.700 0.043 0.000 0.806 216 E HN 0.428 nan 8.360 nan 0.000 0.533 217 K N -0.405 119.997 120.400 0.003 0.000 2.358 217 K HA 0.223 4.543 4.320 0.000 0.000 0.200 217 K C 1.703 178.120 176.600 -0.304 0.000 1.030 217 K CA 0.226 56.456 56.287 -0.095 0.000 1.097 217 K CB 0.789 33.274 32.500 -0.025 0.000 0.862 217 K HN -0.027 nan 8.250 nan 0.000 0.534 218 A N 1.444 124.170 122.820 -0.157 0.000 1.858 218 A HA -0.086 4.234 4.320 0.000 0.000 0.216 218 A C 1.435 178.896 177.584 -0.205 0.000 1.190 218 A CA 1.251 53.179 52.037 -0.181 0.000 0.617 218 A CB -0.245 18.794 19.000 0.065 0.000 0.827 218 A HN 0.173 nan 8.150 nan 0.000 0.443 219 S N 0.792 116.438 115.700 -0.089 0.000 2.422 219 S HA 0.378 4.848 4.470 0.000 0.000 0.283 219 S C 0.256 174.792 174.600 -0.107 0.000 1.163 219 S CA -0.560 57.606 58.200 -0.057 0.000 1.054 219 S CB -0.243 62.956 63.200 -0.001 0.000 0.967 219 S HN 0.469 nan 8.310 nan 0.000 0.499 220 R N 2.963 123.389 120.500 -0.123 0.000 2.655 220 R HA 0.215 4.555 4.340 0.000 0.000 0.261 220 R C -0.727 175.516 176.300 -0.095 0.000 1.624 220 R CA -0.645 55.385 56.100 -0.117 0.000 1.655 220 R CB -0.731 29.467 30.300 -0.170 0.000 1.356 220 R HN 0.394 nan 8.270 nan 0.000 0.684 221 T N 2.257 116.722 114.554 -0.147 0.000 2.933 221 T HA -0.070 4.280 4.350 0.000 0.000 0.306 221 T C -0.018 174.537 174.700 -0.242 0.000 1.045 221 T CA 0.917 62.825 62.100 -0.319 0.000 1.143 221 T CB -0.093 68.453 68.868 -0.536 0.000 1.003 221 T HN 0.555 nan 8.240 nan 0.000 0.540 222 Y N -1.191 119.122 120.300 0.021 0.000 4.929 222 Y HA -0.210 4.340 4.550 0.000 0.000 0.253 222 Y C 0.641 176.543 175.900 0.004 0.000 0.946 222 Y CA 0.494 58.603 58.100 0.015 0.000 1.905 222 Y CB -2.303 36.161 38.460 0.006 0.000 1.400 222 Y HN 0.762 nan 8.280 nan 0.000 0.531 223 D N 0.367 120.825 120.400 0.096 0.000 2.264 223 D HA 0.609 5.249 4.640 0.000 0.000 0.250 223 D C 1.187 177.520 176.300 0.054 0.000 1.113 223 D CA 0.661 54.684 54.000 0.038 0.000 0.871 223 D CB 1.297 42.093 40.800 -0.008 0.000 1.167 223 D HN 0.243 nan 8.370 nan 0.000 0.447 224 A N 3.479 126.304 122.820 0.009 0.000 2.194 224 A HA -0.192 4.128 4.320 0.000 0.000 0.220 224 A C 1.183 178.922 177.584 0.258 0.000 1.162 224 A CA 1.296 53.382 52.037 0.082 0.000 0.674 224 A CB -0.628 18.389 19.000 0.028 0.000 0.789 224 A HN 0.832 nan 8.150 nan 0.000 0.470 225 H N -0.721 118.407 119.070 0.097 0.000 2.505 225 H HA 0.114 4.670 4.556 0.000 0.000 0.286 225 H C 0.402 175.834 175.328 0.173 0.000 1.072 225 H CA -0.629 55.505 56.048 0.143 0.000 1.141 225 H CB 0.158 30.034 29.762 0.190 0.000 1.550 225 H HN 0.603 nan 8.280 nan 0.000 0.547 226 R N 1.977 122.603 120.500 0.211 0.000 2.734 226 R HA 0.001 4.341 4.340 0.000 0.000 0.266 226 R C -0.441 175.965 176.300 0.176 0.000 1.044 226 R CA 0.295 56.480 56.100 0.142 0.000 1.128 226 R CB 0.377 30.724 30.300 0.078 0.000 1.010 226 R HN 0.223 nan 8.270 nan 0.000 0.461 227 D N 0.344 120.849 120.400 0.174 0.000 3.007 227 D HA 0.231 4.871 4.640 0.000 0.000 0.363 227 D C -0.018 176.346 176.300 0.107 0.000 1.474 227 D CA 0.023 54.112 54.000 0.148 0.000 0.767 227 D CB 0.345 41.247 40.800 0.170 0.000 1.227 227 D HN 0.933 nan 8.370 nan 0.000 0.471 228 G N 0.427 109.291 108.800 0.107 0.000 2.459 228 G HA2 0.205 4.165 3.960 0.000 0.000 0.685 228 G HA3 0.205 4.165 3.960 0.000 0.000 0.685 228 G C -0.564 174.397 174.900 0.103 0.000 1.303 228 G CA -0.686 44.462 45.100 0.081 0.000 0.907 228 G HN 0.352 nan 8.290 nan 0.000 0.632 229 F N -0.683 119.315 119.950 0.081 0.000 2.368 229 F HA 0.837 5.364 4.527 0.000 0.000 0.315 229 F C 0.276 176.109 175.800 0.056 0.000 1.145 229 F CA -1.493 56.543 58.000 0.060 0.000 1.095 229 F CB 1.197 40.251 39.000 0.090 0.000 1.286 229 F HN 0.424 nan 8.300 nan 0.000 0.530 230 V N 3.650 123.766 119.914 0.337 0.000 2.370 230 V HA 0.275 4.395 4.120 0.000 0.000 0.283 230 V C 0.181 176.505 176.094 0.382 0.000 1.023 230 V CA -0.878 61.554 62.300 0.221 0.000 0.857 230 V CB 1.194 33.119 31.823 0.169 0.000 0.985 230 V HN 0.843 nan 8.190 nan 0.000 0.443 231 I N 4.561 125.306 120.570 0.291 0.000 2.696 231 I HA 0.569 4.739 4.170 0.000 0.000 0.284 231 I C 0.436 176.685 176.117 0.220 0.000 1.129 231 I CA 0.393 61.870 61.300 0.295 0.000 1.410 231 I CB 0.984 39.102 38.000 0.196 0.000 1.399 231 I HN 0.801 nan 8.210 nan 0.000 0.579 232 A N 4.830 127.725 122.820 0.124 0.000 2.569 232 A HA 0.874 5.194 4.320 0.000 0.000 0.290 232 A C -0.664 176.908 177.584 -0.020 0.000 1.136 232 A CA -0.196 51.862 52.037 0.035 0.000 0.710 232 A CB 1.390 20.410 19.000 0.035 0.000 1.303 232 A HN 0.822 nan 8.150 nan 0.000 0.413 233 G N -1.690 107.048 108.800 -0.103 0.000 2.658 233 G HA2 0.915 4.875 3.960 0.000 0.000 0.292 233 G HA3 0.915 4.875 3.960 0.000 0.000 0.292 233 G C -0.108 174.652 174.900 -0.232 0.000 1.320 233 G CA -0.218 44.833 45.100 -0.082 0.000 0.933 233 G HN 2.226 nan 8.290 nan 0.000 0.476 234 G N -1.952 106.697 108.800 -0.251 0.000 2.362 234 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 234 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 234 G C -0.430 174.416 174.900 -0.090 0.000 1.305 234 G CA 0.237 45.055 45.100 -0.471 0.000 0.910 234 G HN 1.862 nan 8.290 nan 0.000 0.518 235 G N -1.884 106.868 108.800 -0.080 0.000 2.695 235 G HA2 1.022 4.982 3.960 0.000 0.000 0.290 235 G HA3 1.022 4.982 3.960 0.000 0.000 0.290 235 G C -0.388 174.488 174.900 -0.041 0.000 1.410 235 G CA 0.210 45.325 45.100 0.026 0.000 0.844 235 G HN 2.035 nan 8.290 nan 0.000 0.478 236 G N -1.247 107.527 108.800 -0.044 0.000 2.703 236 G HA2 0.664 4.624 3.960 0.000 0.000 0.294 236 G HA3 0.664 4.624 3.960 0.000 0.000 0.294 236 G C -1.719 173.133 174.900 -0.080 0.000 1.451 236 G CA -0.599 44.446 45.100 -0.091 0.000 0.869 236 G HN 0.904 nan 8.290 nan 0.000 0.516 237 M N 1.107 120.650 119.600 -0.096 0.000 2.365 237 M HA 0.647 5.127 4.480 0.000 0.000 0.287 237 M C -1.071 175.171 176.300 -0.096 0.000 1.154 237 M CA -0.721 54.528 55.300 -0.085 0.000 0.941 237 M CB 2.274 34.820 32.600 -0.091 0.000 1.704 237 M HN 1.197 nan 8.290 nan 0.000 0.479 238 V N 1.798 121.658 119.914 -0.091 0.000 2.823 238 V HA 0.901 5.021 4.120 0.000 0.000 0.312 238 V C -1.149 174.882 176.094 -0.105 0.000 1.072 238 V CA -0.926 61.306 62.300 -0.114 0.000 0.937 238 V CB 1.839 33.572 31.823 -0.152 0.000 1.013 238 V HN 0.602 nan 8.190 nan 0.000 0.430 239 V N 3.980 123.818 119.914 -0.126 0.000 2.368 239 V HA 0.351 4.471 4.120 0.000 0.000 0.266 239 V C 0.196 176.147 176.094 -0.238 0.000 1.045 239 V CA -0.337 61.811 62.300 -0.253 0.000 0.899 239 V CB 1.050 32.734 31.823 -0.231 0.000 1.006 239 V HN 0.735 nan 8.190 nan 0.000 0.470 240 V N 5.234 124.979 119.914 -0.281 0.000 2.406 240 V HA 0.452 4.572 4.120 0.000 0.000 0.272 240 V C 0.097 176.047 176.094 -0.241 0.000 1.043 240 V CA -0.257 61.915 62.300 -0.214 0.000 0.915 240 V CB 1.303 33.012 31.823 -0.190 0.000 0.988 240 V HN 0.975 nan 8.190 nan 0.000 0.466 241 E N 2.854 122.950 120.200 -0.174 0.000 2.317 241 E HA 0.337 4.687 4.350 0.000 0.000 0.270 241 E C -0.775 175.765 176.600 -0.100 0.000 0.885 241 E CA -0.751 55.550 56.400 -0.165 0.000 0.760 241 E CB 1.819 31.442 29.700 -0.129 0.000 1.227 241 E HN 0.686 nan 8.360 nan 0.000 0.434 242 E N 3.667 123.810 120.200 -0.095 0.000 2.384 242 E HA -0.033 4.317 4.350 0.000 0.000 0.266 242 E C 0.842 177.448 176.600 0.011 0.000 1.012 242 E CA -0.107 56.271 56.400 -0.038 0.000 0.901 242 E CB 1.093 30.776 29.700 -0.029 0.000 0.967 242 E HN 0.627 nan 8.360 nan 0.000 0.435 243 L N 5.656 126.880 121.223 0.001 0.000 1.978 243 L HA -0.251 4.089 4.340 0.000 0.000 0.218 243 L C 1.894 178.775 176.870 0.019 0.000 1.075 243 L CA 2.015 56.858 54.840 0.004 0.000 0.767 243 L CB -0.437 41.619 42.059 -0.006 0.000 0.890 243 L HN 0.559 nan 8.230 nan 0.000 0.434 244 E N -1.112 119.104 120.200 0.026 0.000 2.110 244 E HA -0.259 4.091 4.350 0.000 0.000 0.193 244 E C 2.238 178.856 176.600 0.029 0.000 0.988 244 E CA 1.349 57.761 56.400 0.020 0.000 0.804 244 E CB -0.703 29.008 29.700 0.019 0.000 0.745 244 E HN 0.677 nan 8.360 nan 0.000 0.458 245 H N 0.541 119.595 119.070 -0.028 0.000 2.353 245 H HA -0.020 4.536 4.556 0.000 0.000 0.300 245 H C 1.813 177.123 175.328 -0.030 0.000 1.090 245 H CA 1.717 57.748 56.048 -0.028 0.000 1.327 245 H CB 0.205 29.946 29.762 -0.034 0.000 1.383 245 H HN 0.127 nan 8.280 nan 0.000 0.508 246 A N 1.032 123.919 122.820 0.113 0.000 1.873 246 A HA -0.067 4.253 4.320 0.000 0.000 0.215 246 A C 2.872 180.450 177.584 -0.010 0.000 1.186 246 A CA 1.105 53.173 52.037 0.052 0.000 0.616 246 A CB -0.823 18.192 19.000 0.025 0.000 0.823 246 A HN 0.399 nan 8.150 nan 0.000 0.442 247 L N -0.664 120.548 121.223 -0.018 0.000 2.083 247 L HA -0.176 4.164 4.340 0.000 0.000 0.209 247 L C 3.062 179.905 176.870 -0.045 0.000 1.083 247 L CA 0.955 55.777 54.840 -0.029 0.000 0.752 247 L CB -0.554 41.490 42.059 -0.024 0.000 0.899 247 L HN 0.431 nan 8.230 nan 0.000 0.433 248 A N 1.105 123.884 122.820 -0.069 0.000 1.940 248 A HA -0.211 4.109 4.320 0.000 0.000 0.219 248 A C 2.256 179.779 177.584 -0.102 0.000 1.176 248 A CA 1.868 53.848 52.037 -0.095 0.000 0.631 248 A CB -0.519 18.396 19.000 -0.142 0.000 0.814 248 A HN 0.590 nan 8.150 nan 0.000 0.446 249 R N -1.285 119.148 120.500 -0.112 0.000 2.359 249 R HA 0.354 4.694 4.340 0.000 0.000 0.231 249 R C 0.921 177.198 176.300 -0.038 0.000 0.913 249 R CA 0.600 56.651 56.100 -0.082 0.000 1.075 249 R CB -0.630 29.616 30.300 -0.091 0.000 1.087 249 R HN 0.740 nan 8.270 nan 0.000 0.515 250 G N 0.941 109.721 108.800 -0.034 0.000 2.295 250 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 250 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 250 G C 0.264 175.162 174.900 -0.003 0.000 1.055 250 G CA 0.215 45.304 45.100 -0.018 0.000 0.922 250 G HN 0.710 nan 8.290 nan 0.000 0.503 251 A N -0.438 122.382 122.820 -0.001 0.000 2.313 251 A HA 0.617 4.938 4.320 0.000 0.000 0.261 251 A C 0.403 177.999 177.584 0.020 0.000 1.090 251 A CA 0.195 52.242 52.037 0.017 0.000 0.807 251 A CB 0.371 19.382 19.000 0.017 0.000 1.055 251 A HN 1.366 nan 8.150 nan 0.000 0.492 252 H N 0.568 119.591 119.070 -0.078 0.000 2.723 252 H HA 0.497 5.053 4.556 0.000 0.000 0.294 252 H C -0.736 174.493 175.328 -0.166 0.000 1.079 252 H CA -0.381 55.575 56.048 -0.153 0.000 1.411 252 H CB -0.008 29.623 29.762 -0.220 0.000 1.439 252 H HN 0.398 nan 8.280 nan 0.000 0.474 253 I N 7.322 127.558 120.570 -0.556 0.000 2.307 253 I HA 0.012 4.182 4.170 0.000 0.000 0.289 253 I C 0.162 175.941 176.117 -0.563 0.000 1.021 253 I CA -0.390 60.663 61.300 -0.411 0.000 1.224 253 I CB 0.699 38.583 38.000 -0.194 0.000 1.376 253 I HN 0.750 nan 8.210 nan 0.000 0.470 254 Y N 5.244 125.302 120.300 -0.403 0.000 2.163 254 Y HA 0.106 4.656 4.550 0.000 0.000 0.288 254 Y C 1.319 177.124 175.900 -0.159 0.000 1.136 254 Y CA 1.190 59.131 58.100 -0.265 0.000 1.147 254 Y CB 0.107 38.484 38.460 -0.138 0.000 0.987 254 Y HN 0.677 nan 8.280 nan 0.000 0.509 255 A N -0.925 121.921 122.820 0.044 0.000 2.515 255 A HA 0.411 4.731 4.320 0.000 0.000 0.292 255 A C -1.499 176.079 177.584 -0.010 0.000 1.065 255 A CA -0.828 51.212 52.037 0.006 0.000 0.641 255 A CB 0.702 19.716 19.000 0.023 0.000 1.306 255 A HN 0.074 nan 8.150 nan 0.000 0.441 256 E N 0.156 120.348 120.200 -0.014 0.000 2.191 256 E HA 0.589 4.939 4.350 0.000 0.000 0.274 256 E C -1.361 175.232 176.600 -0.011 0.000 0.948 256 E CA -0.691 55.699 56.400 -0.017 0.000 0.802 256 E CB 0.910 30.601 29.700 -0.015 0.000 1.137 256 E HN 0.418 nan 8.360 nan 0.000 0.397 257 I N 5.360 125.920 120.570 -0.017 0.000 2.294 257 I HA 0.011 4.181 4.170 0.000 0.000 0.295 257 I C 0.985 177.110 176.117 0.012 0.000 1.098 257 I CA -0.016 61.279 61.300 -0.008 0.000 1.277 257 I CB 1.056 39.038 38.000 -0.030 0.000 1.434 257 I HN 0.479 nan 8.210 nan 0.000 0.498 258 V N 2.585 122.513 119.914 0.023 0.000 3.650 258 V HA 0.556 4.676 4.120 0.000 0.000 0.271 258 V C 0.784 176.908 176.094 0.050 0.000 1.281 258 V CA 0.345 62.661 62.300 0.028 0.000 1.120 258 V CB -0.382 31.452 31.823 0.018 0.000 0.856 258 V HN 0.665 nan 8.190 nan 0.000 0.443 259 G N -0.411 108.432 108.800 0.071 0.000 2.731 259 G HA2 0.543 4.503 3.960 0.000 0.000 0.298 259 G HA3 0.543 4.503 3.960 0.000 0.000 0.298 259 G C -2.261 172.743 174.900 0.174 0.000 1.424 259 G CA -0.566 44.596 45.100 0.102 0.000 1.029 259 G HN 0.289 nan 8.290 nan 0.000 0.518 260 Y N 1.559 121.874 120.300 0.025 0.000 2.332 260 Y HA 0.680 5.230 4.550 0.000 0.000 0.325 260 Y C -0.136 175.787 175.900 0.039 0.000 1.054 260 Y CA -1.317 56.797 58.100 0.023 0.000 1.119 260 Y CB 1.737 40.212 38.460 0.025 0.000 1.168 260 Y HN 0.807 nan 8.280 nan 0.000 0.439 261 G N 3.119 111.797 108.800 -0.202 0.000 2.416 261 G HA2 0.758 4.718 3.960 0.000 0.000 0.329 261 G HA3 0.758 4.718 3.960 0.000 0.000 0.329 261 G C -1.676 173.008 174.900 -0.360 0.000 1.173 261 G CA -0.625 44.298 45.100 -0.295 0.000 0.929 261 G HN 1.153 nan 8.290 nan 0.000 0.475 262 A N 1.519 124.157 122.820 -0.303 0.000 2.497 262 A HA 0.831 5.151 4.320 0.000 0.000 0.280 262 A C -0.030 177.549 177.584 -0.008 0.000 1.065 262 A CA -0.067 51.938 52.037 -0.054 0.000 0.781 262 A CB 1.128 20.093 19.000 -0.059 0.000 1.289 262 A HN 1.527 nan 8.150 nan 0.000 0.415 263 T N -1.463 113.133 114.554 0.071 0.000 2.716 263 T HA 0.872 5.222 4.350 0.000 0.000 0.286 263 T C -0.239 174.501 174.700 0.067 0.000 1.052 263 T CA -0.520 61.603 62.100 0.039 0.000 1.024 263 T CB 1.748 70.628 68.868 0.019 0.000 1.349 263 T HN 1.384 nan 8.240 nan 0.000 0.525 264 S N -1.005 114.716 115.700 0.035 0.000 2.547 264 S HA 0.449 4.919 4.470 0.000 0.000 0.281 264 S C -0.278 174.333 174.600 0.018 0.000 1.118 264 S CA -0.617 57.606 58.200 0.038 0.000 0.947 264 S CB 1.585 64.799 63.200 0.023 0.000 1.053 264 S HN 0.680 nan 8.310 nan 0.000 0.482 265 D N 2.852 123.264 120.400 0.020 0.000 2.162 265 D HA 0.148 4.788 4.640 0.000 0.000 0.203 265 D C 1.463 177.764 176.300 0.001 0.000 0.967 265 D CA 1.424 55.424 54.000 -0.000 0.000 0.840 265 D CB -0.494 40.304 40.800 -0.003 0.000 0.972 265 D HN 1.045 nan 8.370 nan 0.000 0.482 266 G N 0.289 109.095 108.800 0.010 0.000 2.356 266 G HA2 -0.112 3.848 3.960 0.000 0.000 0.296 266 G HA3 -0.112 3.848 3.960 0.000 0.000 0.296 266 G C 0.645 175.546 174.900 0.001 0.000 1.022 266 G CA 0.881 45.984 45.100 0.005 0.000 0.961 266 G HN 0.604 nan 8.290 nan 0.000 0.510 267 A N -0.862 121.959 122.820 0.003 0.000 1.780 267 A HA 0.674 4.994 4.320 0.000 0.000 0.178 267 A C 0.419 178.002 177.584 -0.002 0.000 2.054 267 A CA 1.080 53.115 52.037 -0.002 0.000 1.289 267 A CB 0.345 19.341 19.000 -0.007 0.000 0.942 267 A HN 0.523 nan 8.150 nan 0.000 0.659 268 D N -1.234 119.165 120.400 -0.001 0.000 2.198 268 D HA 0.501 5.141 4.640 0.000 0.000 0.247 268 D C 1.083 177.378 176.300 -0.009 0.000 1.010 268 D CA -0.520 53.474 54.000 -0.010 0.000 0.880 268 D CB 0.922 41.715 40.800 -0.012 0.000 1.209 268 D HN 0.096 nan 8.370 nan 0.000 0.451 269 M N 2.161 121.739 119.600 -0.036 0.000 2.175 269 M HA -0.043 4.437 4.480 0.000 0.000 0.264 269 M C 1.555 177.778 176.300 -0.128 0.000 1.063 269 M CA 1.273 56.541 55.300 -0.054 0.000 1.119 269 M CB -0.443 32.111 32.600 -0.078 0.000 1.377 269 M HN 0.537 nan 8.290 nan 0.000 0.415 270 V N -4.091 115.696 119.914 -0.212 0.000 3.572 270 V HA 0.511 4.631 4.120 0.000 0.000 0.260 270 V C 0.821 176.872 176.094 -0.072 0.000 1.324 270 V CA 0.018 62.064 62.300 -0.425 0.000 1.068 270 V CB -0.607 30.807 31.823 -0.681 0.000 0.837 270 V HN 0.141 nan 8.190 nan 0.000 0.450 271 A N 1.844 124.657 122.820 -0.013 0.000 2.292 271 A HA 0.867 5.187 4.320 0.000 0.000 0.319 271 A C -2.677 174.938 177.584 0.052 0.000 1.206 271 A CA -1.652 50.415 52.037 0.049 0.000 0.835 271 A CB 0.300 19.315 19.000 0.025 0.000 1.164 271 A HN 0.346 nan 8.150 nan 0.000 0.505 272 P HA 0.123 nan 4.420 nan 0.000 0.271 272 P C 0.828 178.106 177.300 -0.037 0.000 1.218 272 P CA 0.072 63.166 63.100 -0.010 0.000 0.780 272 P CB 1.084 32.752 31.700 -0.053 0.000 0.901 273 S N 1.108 116.768 115.700 -0.066 0.000 2.486 273 S HA 0.183 4.653 4.470 0.000 0.000 0.220 273 S C 1.702 176.258 174.600 -0.073 0.000 1.011 273 S CA 0.729 58.898 58.200 -0.053 0.000 0.921 273 S CB -0.875 62.300 63.200 -0.043 0.000 0.785 273 S HN 0.679 nan 8.310 nan 0.000 0.517 274 G N 1.998 110.719 108.800 -0.131 0.000 2.550 274 G HA2 -0.411 3.549 3.960 0.000 0.000 0.233 274 G HA3 -0.411 3.549 3.960 0.000 0.000 0.233 274 G C 0.961 175.797 174.900 -0.106 0.000 1.170 274 G CA 0.631 45.654 45.100 -0.130 0.000 0.693 274 G HN 0.492 nan 8.290 nan 0.000 0.512 275 E N 1.782 121.937 120.200 -0.075 0.000 2.110 275 E HA -0.061 4.289 4.350 0.000 0.000 0.193 275 E C 2.638 179.201 176.600 -0.062 0.000 0.988 275 E CA 2.195 58.561 56.400 -0.055 0.000 0.804 275 E CB -0.951 28.725 29.700 -0.040 0.000 0.745 275 E HN 0.639 nan 8.360 nan 0.000 0.458 276 G N 0.674 109.427 108.800 -0.077 0.000 2.408 276 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 276 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 276 G C 1.737 176.595 174.900 -0.071 0.000 1.150 276 G CA 1.155 46.217 45.100 -0.063 0.000 0.776 276 G HN 0.415 nan 8.290 nan 0.000 0.542 277 A N 0.226 122.945 122.820 -0.169 0.000 1.933 277 A HA 0.087 4.407 4.320 0.000 0.000 0.218 277 A C 2.590 180.169 177.584 -0.007 0.000 1.175 277 A CA 1.724 53.667 52.037 -0.156 0.000 0.628 277 A CB -0.578 18.135 19.000 -0.478 0.000 0.814 277 A HN 0.237 nan 8.150 nan 0.000 0.444 278 V N -0.010 119.881 119.914 -0.039 0.000 2.295 278 V HA -0.286 3.835 4.120 0.000 0.000 0.246 278 V C 2.650 178.727 176.094 -0.029 0.000 1.049 278 V CA 2.340 64.624 62.300 -0.026 0.000 1.024 278 V CB -0.783 31.017 31.823 -0.037 0.000 0.648 278 V HN 0.535 nan 8.190 nan 0.000 0.447 279 R N -1.156 119.326 120.500 -0.030 0.000 2.092 279 R HA -0.171 4.169 4.340 0.000 0.000 0.231 279 R C 2.397 178.684 176.300 -0.021 0.000 1.119 279 R CA 1.619 57.699 56.100 -0.034 0.000 0.970 279 R CB -0.823 29.456 30.300 -0.036 0.000 0.864 279 R HN 0.569 nan 8.270 nan 0.000 0.440 280 C N 0.700 120.008 119.300 0.012 0.000 2.432 280 C HA -0.061 4.399 4.460 0.000 0.000 0.277 280 C C 2.589 177.599 174.990 0.034 0.000 1.249 280 C CA 0.837 59.877 59.018 0.036 0.000 1.725 280 C CB -0.649 27.166 27.740 0.125 0.000 2.028 280 C HN 0.459 nan 8.230 nan 0.000 0.477 281 M N 0.070 119.702 119.600 0.053 0.000 2.086 281 M HA -0.145 4.335 4.480 0.000 0.000 0.261 281 M C 2.331 178.618 176.300 -0.023 0.000 1.067 281 M CA 1.796 57.117 55.300 0.035 0.000 1.116 281 M CB -0.500 32.128 32.600 0.047 0.000 1.348 281 M HN 0.352 nan 8.290 nan 0.000 0.407 282 K N 0.017 120.385 120.400 -0.053 0.000 2.103 282 K HA -0.172 4.148 4.320 0.000 0.000 0.207 282 K C 2.004 178.595 176.600 -0.015 0.000 1.048 282 K CA 1.431 57.681 56.287 -0.061 0.000 0.930 282 K CB -0.225 32.233 32.500 -0.070 0.000 0.716 282 K HN 0.362 nan 8.250 nan 0.000 0.444 283 M N 0.325 119.909 119.600 -0.026 0.000 2.117 283 M HA -0.168 4.312 4.480 0.000 0.000 0.262 283 M C 2.073 178.387 176.300 0.023 0.000 1.065 283 M CA 1.730 57.013 55.300 -0.027 0.000 1.114 283 M CB -0.076 32.483 32.600 -0.069 0.000 1.361 283 M HN 0.165 nan 8.290 nan 0.000 0.408 284 A N 0.010 122.840 122.820 0.017 0.000 1.968 284 A HA -0.102 4.218 4.320 0.000 0.000 0.217 284 A C 1.903 179.522 177.584 0.059 0.000 1.169 284 A CA 1.308 53.372 52.037 0.046 0.000 0.638 284 A CB -0.550 18.480 19.000 0.051 0.000 0.812 284 A HN 0.622 nan 8.150 nan 0.000 0.446 285 M N -1.105 118.521 119.600 0.044 0.000 2.558 285 M HA 0.033 4.513 4.480 0.000 0.000 0.255 285 M C 0.590 176.919 176.300 0.048 0.000 1.113 285 M CA 0.088 55.408 55.300 0.032 0.000 1.097 285 M CB -0.120 32.468 32.600 -0.020 0.000 1.426 285 M HN 0.499 nan 8.290 nan 0.000 0.488 286 H N 0.341 119.397 119.070 -0.023 0.000 3.046 286 H HA 0.244 4.800 4.556 0.000 0.000 0.303 286 H C 1.067 176.391 175.328 -0.007 0.000 1.002 286 H CA 1.431 57.467 56.048 -0.020 0.000 1.460 286 H CB 0.147 29.896 29.762 -0.022 0.000 1.493 286 H HN 0.435 nan 8.280 nan 0.000 0.559 287 G N 3.242 111.786 108.800 -0.425 0.000 2.195 287 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 287 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 287 G C -0.161 174.663 174.900 -0.127 0.000 0.984 287 G CA 0.128 45.047 45.100 -0.302 0.000 0.633 287 G HN 0.668 nan 8.290 nan 0.000 0.525 288 V N 2.623 122.491 119.914 -0.077 0.000 2.389 288 V HA 0.368 4.488 4.120 0.000 0.000 0.264 288 V C 1.219 177.296 176.094 -0.027 0.000 1.049 288 V CA 0.430 62.712 62.300 -0.030 0.000 0.932 288 V CB 1.200 33.025 31.823 0.002 0.000 1.011 288 V HN 0.492 nan 8.190 nan 0.000 0.475 289 D N 2.395 122.780 120.400 -0.025 0.000 2.363 289 D HA -0.042 4.598 4.640 0.000 0.000 0.226 289 D C 0.849 177.149 176.300 -0.000 0.000 1.020 289 D CA 0.299 54.289 54.000 -0.017 0.000 0.892 289 D CB -0.121 40.667 40.800 -0.020 0.000 0.900 289 D HN 0.598 nan 8.370 nan 0.000 0.531 290 T N -2.264 112.295 114.554 0.009 0.000 2.888 290 T HA 0.565 4.915 4.350 0.000 0.000 0.284 290 T C -2.618 172.106 174.700 0.039 0.000 1.017 290 T CA -1.921 60.191 62.100 0.021 0.000 1.022 290 T CB 2.201 71.081 68.868 0.020 0.000 1.013 290 T HN -0.148 nan 8.240 nan 0.000 0.465 291 P HA 0.325 nan 4.420 nan 0.000 0.276 291 P C -0.439 176.913 177.300 0.087 0.000 1.244 291 P CA -0.714 62.434 63.100 0.080 0.000 0.801 291 P CB 0.598 32.339 31.700 0.069 0.000 1.006 292 I N 2.891 123.541 120.570 0.133 0.000 2.436 292 I HA 0.012 4.182 4.170 0.000 0.000 0.289 292 I C 1.309 177.441 176.117 0.025 0.000 1.083 292 I CA 0.368 61.727 61.300 0.098 0.000 1.372 292 I CB -0.158 37.941 38.000 0.164 0.000 1.408 292 I HN 0.313 nan 8.210 nan 0.000 0.516 293 D N 5.024 125.447 120.400 0.039 0.000 2.213 293 D HA -0.088 4.552 4.640 0.000 0.000 0.205 293 D C 0.121 176.468 176.300 0.078 0.000 0.961 293 D CA 1.416 55.442 54.000 0.042 0.000 0.853 293 D CB 0.355 41.187 40.800 0.053 0.000 0.967 293 D HN 0.535 nan 8.370 nan 0.000 0.496 294 Y N 0.091 120.349 120.300 -0.070 0.000 2.534 294 Y HA 0.446 4.996 4.550 0.000 0.000 0.345 294 Y C -2.052 173.800 175.900 -0.080 0.000 1.031 294 Y CA -1.451 56.596 58.100 -0.088 0.000 1.022 294 Y CB 1.525 39.932 38.460 -0.089 0.000 1.292 294 Y HN -0.238 nan 8.280 nan 0.000 0.459 295 L N 6.380 126.956 121.223 -1.078 0.000 2.404 295 L HA 0.492 4.832 4.340 0.000 0.000 0.272 295 L C -1.518 174.713 176.870 -1.066 0.000 0.980 295 L CA -0.485 53.865 54.840 -0.816 0.000 0.836 295 L CB 1.522 43.319 42.059 -0.435 0.000 1.238 295 L HN 0.796 nan 8.230 nan 0.000 0.408 296 N N 3.376 121.651 118.700 -0.707 0.000 2.645 296 N HA 0.155 4.895 4.740 0.000 0.000 0.233 296 N C -0.281 175.121 175.510 -0.180 0.000 1.058 296 N CA 0.028 52.892 53.050 -0.309 0.000 0.942 296 N CB 0.663 39.149 38.487 -0.003 0.000 1.210 296 N HN 0.813 nan 8.380 nan 0.000 0.512 297 S N 2.344 117.969 115.700 -0.126 0.000 2.598 297 S HA -0.045 4.425 4.470 0.000 0.000 0.256 297 S C 1.276 175.819 174.600 -0.096 0.000 1.350 297 S CA -0.188 57.982 58.200 -0.050 0.000 0.984 297 S CB 1.121 64.381 63.200 0.101 0.000 0.930 297 S HN 0.604 nan 8.310 nan 0.000 0.577 298 Q N 1.440 121.176 119.800 -0.105 0.000 2.083 298 Q HA 0.148 4.488 4.340 0.000 0.000 0.198 298 Q C 1.394 177.303 176.000 -0.152 0.000 0.969 298 Q CA 1.448 57.142 55.803 -0.182 0.000 0.838 298 Q CB -1.275 27.388 28.738 -0.125 0.000 0.900 298 Q HN 1.329 nan 8.270 nan 0.000 0.436 299 G N 0.939 109.692 108.800 -0.078 0.000 2.142 299 G HA2 -0.296 3.664 3.960 0.000 0.000 0.255 299 G HA3 -0.296 3.664 3.960 0.000 0.000 0.255 299 G C 0.558 175.328 174.900 -0.218 0.000 0.803 299 G CA 0.753 45.720 45.100 -0.222 0.000 1.195 299 G HN 0.597 nan 8.290 nan 0.000 0.366 300 T N -1.930 112.552 114.554 -0.121 0.000 3.085 300 T HA 0.288 4.638 4.350 0.000 0.000 0.263 300 T C 1.460 176.186 174.700 0.044 0.000 1.127 300 T CA 1.157 63.221 62.100 -0.060 0.000 1.103 300 T CB 0.174 69.068 68.868 0.044 0.000 0.921 300 T HN 1.968 nan 8.240 nan 0.000 0.510 301 S N 0.799 116.474 115.700 -0.042 0.000 3.808 301 S HA -0.140 4.330 4.470 0.000 0.000 0.312 301 S C 0.192 174.840 174.600 0.079 0.000 1.134 301 S CA 0.633 58.819 58.200 -0.023 0.000 0.884 301 S CB -2.200 60.998 63.200 -0.003 0.000 0.918 301 S HN 1.286 nan 8.310 nan 0.000 0.523 302 T N -1.219 113.400 114.554 0.108 0.000 2.888 302 T HA 0.701 5.051 4.350 0.000 0.000 0.284 302 T C -1.457 173.316 174.700 0.123 0.000 1.017 302 T CA -1.623 60.568 62.100 0.152 0.000 1.022 302 T CB 1.749 70.750 68.868 0.220 0.000 1.013 302 T HN -0.058 nan 8.240 nan 0.000 0.465 303 P HA -0.161 nan 4.420 nan 0.000 0.213 303 P C 1.653 179.017 177.300 0.107 0.000 1.176 303 P CA 0.874 64.039 63.100 0.109 0.000 0.919 303 P CB -0.054 31.706 31.700 0.100 0.000 0.791 304 V N -0.735 119.243 119.914 0.107 0.000 2.407 304 V HA -0.063 4.057 4.120 0.000 0.000 0.245 304 V C 2.572 178.731 176.094 0.108 0.000 1.041 304 V CA 2.226 64.584 62.300 0.097 0.000 1.040 304 V CB -1.940 29.935 31.823 0.087 0.000 0.671 304 V HN 0.183 nan 8.190 nan 0.000 0.455 305 G N 0.355 109.234 108.800 0.132 0.000 2.491 305 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 305 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 305 G C 1.181 176.165 174.900 0.140 0.000 1.180 305 G CA 1.335 46.521 45.100 0.143 0.000 0.774 305 G HN 0.496 nan 8.290 nan 0.000 0.562 306 D N 0.052 120.531 120.400 0.130 0.000 2.104 306 D HA -0.106 4.534 4.640 0.000 0.000 0.194 306 D C 2.755 179.190 176.300 0.225 0.000 0.994 306 D CA 0.966 55.067 54.000 0.168 0.000 0.830 306 D CB -0.610 40.260 40.800 0.116 0.000 0.959 306 D HN 0.211 nan 8.370 nan 0.000 0.452 307 V N 1.059 121.071 119.914 0.162 0.000 2.295 307 V HA -0.211 3.909 4.120 0.000 0.000 0.246 307 V C 2.389 178.543 176.094 0.099 0.000 1.049 307 V CA 1.392 63.767 62.300 0.126 0.000 1.024 307 V CB -0.325 31.555 31.823 0.095 0.000 0.648 307 V HN 0.136 nan 8.190 nan 0.000 0.447 308 K N 0.071 120.523 120.400 0.086 0.000 2.032 308 K HA -0.235 4.085 4.320 0.000 0.000 0.209 308 K C 2.164 178.793 176.600 0.049 0.000 1.048 308 K CA 1.928 58.245 56.287 0.049 0.000 0.927 308 K CB -0.372 32.143 32.500 0.025 0.000 0.712 308 K HN 0.667 nan 8.250 nan 0.000 0.441 309 E N 0.876 121.136 120.200 0.100 0.000 2.051 309 E HA -0.148 4.202 4.350 0.000 0.000 0.192 309 E C 2.183 178.866 176.600 0.138 0.000 0.991 309 E CA 0.836 57.322 56.400 0.144 0.000 0.799 309 E CB -0.051 29.812 29.700 0.272 0.000 0.748 309 E HN 0.163 nan 8.360 nan 0.000 0.449 310 L N 0.495 121.801 121.223 0.138 0.000 2.042 310 L HA -0.221 4.119 4.340 0.000 0.000 0.210 310 L C 2.717 179.621 176.870 0.056 0.000 1.076 310 L CA 1.206 56.089 54.840 0.071 0.000 0.749 310 L CB -0.595 41.483 42.059 0.032 0.000 0.893 310 L HN 0.262 nan 8.230 nan 0.000 0.432 311 A N -0.068 122.784 122.820 0.054 0.000 1.933 311 A HA -0.144 4.176 4.320 0.000 0.000 0.218 311 A C 2.543 180.152 177.584 0.042 0.000 1.175 311 A CA 1.695 53.755 52.037 0.039 0.000 0.628 311 A CB -0.625 18.392 19.000 0.029 0.000 0.814 311 A HN 0.412 nan 8.150 nan 0.000 0.444 312 A N 0.054 122.901 122.820 0.045 0.000 1.877 312 A HA -0.072 4.248 4.320 0.000 0.000 0.216 312 A C 2.113 179.753 177.584 0.093 0.000 1.186 312 A CA 1.507 53.569 52.037 0.042 0.000 0.620 312 A CB -0.615 18.395 19.000 0.017 0.000 0.822 312 A HN 0.491 nan 8.150 nan 0.000 0.443 313 I N -1.173 119.484 120.570 0.145 0.000 2.226 313 I HA -0.246 3.924 4.170 0.000 0.000 0.245 313 I C 2.672 178.947 176.117 0.262 0.000 1.100 313 I CA 1.683 63.136 61.300 0.256 0.000 1.374 313 I CB -0.263 37.843 38.000 0.176 0.000 1.057 313 I HN 0.253 nan 8.210 nan 0.000 0.413 314 R N 1.180 121.760 120.500 0.134 0.000 2.105 314 R HA -0.232 4.108 4.340 0.000 0.000 0.239 314 R C 2.100 178.454 176.300 0.091 0.000 1.135 314 R CA 1.658 57.818 56.100 0.100 0.000 0.967 314 R CB -0.272 30.058 30.300 0.050 0.000 0.861 314 R HN 0.293 nan 8.270 nan 0.000 0.442 315 E N -0.796 119.442 120.200 0.064 0.000 2.072 315 E HA -0.082 4.269 4.350 0.000 0.000 0.190 315 E C 1.717 178.312 176.600 -0.008 0.000 0.982 315 E CA 1.420 57.834 56.400 0.023 0.000 0.803 315 E CB -0.067 29.637 29.700 0.007 0.000 0.755 315 E HN 0.161 nan 8.360 nan 0.000 0.453 316 V N -0.136 119.763 119.914 -0.025 0.000 2.283 316 V HA -0.163 3.957 4.120 0.000 0.000 0.243 316 V C 1.855 177.752 176.094 -0.328 0.000 1.039 316 V CA 1.919 64.086 62.300 -0.223 0.000 1.016 316 V CB -0.512 31.084 31.823 -0.377 0.000 0.650 316 V HN 0.231 nan 8.190 nan 0.000 0.449 317 F N -0.413 119.537 119.950 -0.000 0.000 2.315 317 F HA 0.515 5.042 4.527 0.000 0.000 0.284 317 F C 1.888 177.685 175.800 -0.004 0.000 1.049 317 F CA 1.073 59.072 58.000 -0.003 0.000 1.323 317 F CB -0.876 38.119 39.000 -0.008 0.000 1.113 317 F HN 0.296 nan 8.300 nan 0.000 0.544 318 G N 1.180 110.104 108.800 0.207 0.000 2.742 318 G HA2 -0.329 3.631 3.960 0.000 0.000 0.255 318 G HA3 -0.329 3.631 3.960 0.000 0.000 0.255 318 G C 0.790 175.740 174.900 0.085 0.000 1.322 318 G CA 0.302 45.465 45.100 0.104 0.000 0.967 318 G HN 0.314 nan 8.290 nan 0.000 0.556 319 D N 1.148 121.586 120.400 0.064 0.000 2.123 319 D HA -0.023 4.617 4.640 0.000 0.000 0.200 319 D C 1.236 177.562 176.300 0.044 0.000 0.976 319 D CA 1.153 55.178 54.000 0.041 0.000 0.831 319 D CB -0.191 40.627 40.800 0.031 0.000 0.974 319 D HN 0.542 nan 8.370 nan 0.000 0.469 320 K N 1.506 121.950 120.400 0.074 0.000 2.480 320 K HA 0.162 4.482 4.320 0.000 0.000 0.241 320 K C 0.010 176.655 176.600 0.076 0.000 1.261 320 K CA -0.186 56.146 56.287 0.074 0.000 1.193 320 K CB 0.281 32.839 32.500 0.096 0.000 1.598 320 K HN -0.028 nan 8.250 nan 0.000 0.278 321 S N 2.723 118.413 115.700 -0.016 0.000 2.545 321 S HA 0.316 4.786 4.470 0.000 0.000 0.275 321 S C -1.832 172.617 174.600 -0.251 0.000 1.299 321 S CA -1.406 56.690 58.200 -0.174 0.000 1.048 321 S CB 0.538 63.657 63.200 -0.133 0.000 0.938 321 S HN 0.287 nan 8.310 nan 0.000 0.496 322 P HA 0.361 nan 4.420 nan 0.000 0.278 322 P C -1.003 176.156 177.300 -0.235 0.000 1.266 322 P CA -0.669 62.235 63.100 -0.327 0.000 0.807 322 P CB 0.598 32.020 31.700 -0.463 0.000 1.094 323 A N 1.395 124.150 122.820 -0.107 0.000 2.488 323 A HA 0.366 4.686 4.320 0.000 0.000 0.249 323 A C 0.337 177.879 177.584 -0.070 0.000 1.083 323 A CA 0.000 52.025 52.037 -0.020 0.000 0.768 323 A CB -0.823 18.242 19.000 0.108 0.000 1.017 323 A HN 0.452 nan 8.150 nan 0.000 0.496 324 I N 1.554 122.082 120.570 -0.070 0.000 2.569 324 I HA 0.543 4.713 4.170 0.000 0.000 0.296 324 I C 0.165 176.312 176.117 0.051 0.000 1.028 324 I CA -0.279 60.950 61.300 -0.119 0.000 1.082 324 I CB 2.252 40.155 38.000 -0.162 0.000 1.264 324 I HN 0.601 nan 8.210 nan 0.000 0.429 325 S N 3.867 119.627 115.700 0.100 0.000 2.543 325 S HA 0.760 5.230 4.470 0.000 0.000 0.271 325 S C -1.205 173.498 174.600 0.173 0.000 1.148 325 S CA -0.472 57.858 58.200 0.217 0.000 0.914 325 S CB 1.671 65.077 63.200 0.343 0.000 1.096 325 S HN 0.698 nan 8.310 nan 0.000 0.471 326 A N 3.348 126.263 122.820 0.158 0.000 2.412 326 A HA 0.506 4.826 4.320 0.000 0.000 0.334 326 A C 1.216 178.795 177.584 -0.009 0.000 1.419 326 A CA -0.049 52.010 52.037 0.035 0.000 0.930 326 A CB -0.262 18.673 19.000 -0.109 0.000 1.149 326 A HN 1.130 nan 8.150 nan 0.000 0.515 327 T N -0.134 114.417 114.554 -0.005 0.000 3.007 327 T HA -0.120 4.230 4.350 0.000 0.000 0.270 327 T C 1.344 175.986 174.700 -0.097 0.000 1.107 327 T CA 1.321 63.378 62.100 -0.072 0.000 1.118 327 T CB -0.336 68.456 68.868 -0.127 0.000 0.889 327 T HN 0.620 nan 8.240 nan 0.000 0.506 328 K N 1.195 121.543 120.400 -0.086 0.000 2.360 328 K HA 0.158 4.478 4.320 0.000 0.000 0.201 328 K C 2.569 179.128 176.600 -0.068 0.000 1.046 328 K CA 0.805 57.038 56.287 -0.090 0.000 0.945 328 K CB -0.349 32.058 32.500 -0.154 0.000 0.750 328 K HN 0.508 nan 8.250 nan 0.000 0.464 329 A N 1.648 124.422 122.820 -0.077 0.000 2.019 329 A HA -0.167 4.153 4.320 0.000 0.000 0.219 329 A C 2.063 179.618 177.584 -0.049 0.000 1.164 329 A CA 1.589 53.588 52.037 -0.064 0.000 0.644 329 A CB -0.406 18.559 19.000 -0.058 0.000 0.805 329 A HN 0.426 nan 8.150 nan 0.000 0.449 330 M N -2.615 116.948 119.600 -0.061 0.000 2.491 330 M HA 0.125 4.605 4.480 0.000 0.000 0.259 330 M C 1.714 177.983 176.300 -0.053 0.000 1.163 330 M CA 1.336 56.602 55.300 -0.056 0.000 1.109 330 M CB -0.311 32.245 32.600 -0.074 0.000 1.353 330 M HN 0.232 nan 8.290 nan 0.000 0.500 331 T N -1.688 112.826 114.554 -0.067 0.000 3.044 331 T HA 0.544 4.894 4.350 0.000 0.000 0.255 331 T C 1.132 175.842 174.700 0.016 0.000 1.073 331 T CA 0.627 62.705 62.100 -0.035 0.000 1.125 331 T CB -0.209 68.638 68.868 -0.034 0.000 0.908 331 T HN 0.795 nan 8.240 nan 0.000 0.480 332 G N 0.916 109.731 108.800 0.024 0.000 2.710 332 G HA2 -0.074 3.886 3.960 0.000 0.000 0.668 332 G HA3 -0.074 3.886 3.960 0.000 0.000 0.668 332 G C -0.998 173.947 174.900 0.076 0.000 1.320 332 G CA -0.404 44.746 45.100 0.083 0.000 0.860 332 G HN 0.763 nan 8.290 nan 0.000 0.538 333 H N 0.919 119.992 119.070 0.005 0.000 2.641 333 H HA 0.579 5.135 4.556 0.000 0.000 0.295 333 H C 1.649 176.896 175.328 -0.135 0.000 1.070 333 H CA 0.087 56.045 56.048 -0.149 0.000 1.257 333 H CB 0.760 30.248 29.762 -0.455 0.000 1.393 333 H HN 0.801 nan 8.280 nan 0.000 0.464 334 S N 4.777 120.584 115.700 0.179 0.000 2.671 334 S HA 0.099 4.569 4.470 0.000 0.000 0.220 334 S C 1.409 176.025 174.600 0.026 0.000 0.951 334 S CA -0.010 58.226 58.200 0.061 0.000 0.932 334 S CB -0.487 62.722 63.200 0.016 0.000 0.777 334 S HN 0.719 nan 8.310 nan 0.000 0.508 335 L N -0.059 121.169 121.223 0.009 0.000 4.782 335 L HA -0.360 3.980 4.340 0.000 0.000 0.053 335 L C 2.291 179.138 176.870 -0.038 0.000 3.426 335 L CA 1.518 56.228 54.840 -0.216 0.000 1.357 335 L CB -2.113 39.784 42.059 -0.270 0.000 3.081 335 L HN 0.433 nan 8.230 nan 0.000 0.912 336 G N -1.093 107.691 108.800 -0.026 0.000 2.448 336 G HA2 0.019 3.979 3.960 0.000 0.000 0.219 336 G HA3 0.019 3.979 3.960 0.000 0.000 0.219 336 G C 1.288 176.192 174.900 0.006 0.000 1.127 336 G CA 1.351 46.456 45.100 0.008 0.000 0.766 336 G HN 0.855 nan 8.290 nan 0.000 0.552 337 A N 0.372 123.193 122.820 0.003 0.000 2.218 337 A HA 0.641 4.962 4.320 0.000 0.000 0.209 337 A C 2.560 180.110 177.584 -0.056 0.000 1.168 337 A CA 1.283 53.308 52.037 -0.020 0.000 0.804 337 A CB -0.241 18.755 19.000 -0.008 0.000 0.834 337 A HN 0.555 nan 8.150 nan 0.000 0.482 338 A N 0.206 123.006 122.820 -0.033 0.000 1.908 338 A HA 0.032 4.352 4.320 0.000 0.000 0.218 338 A C 2.359 179.865 177.584 -0.130 0.000 1.181 338 A CA 2.025 54.020 52.037 -0.070 0.000 0.627 338 A CB -1.353 17.618 19.000 -0.048 0.000 0.818 338 A HN 0.699 nan 8.150 nan 0.000 0.445 339 G N -0.897 107.832 108.800 -0.117 0.000 2.491 339 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 339 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 339 G C 1.671 176.473 174.900 -0.164 0.000 1.180 339 G CA 1.442 46.456 45.100 -0.144 0.000 0.774 339 G HN 0.668 nan 8.290 nan 0.000 0.562 340 V N 0.133 119.954 119.914 -0.155 0.000 2.453 340 V HA -0.106 4.014 4.120 0.000 0.000 0.247 340 V C 2.731 178.660 176.094 -0.275 0.000 1.048 340 V CA 2.484 64.676 62.300 -0.180 0.000 1.049 340 V CB -0.252 31.488 31.823 -0.138 0.000 0.672 340 V HN 0.523 nan 8.190 nan 0.000 0.457 341 Q N -0.448 119.155 119.800 -0.328 0.000 2.084 341 Q HA -0.256 4.084 4.340 0.000 0.000 0.202 341 Q C 2.189 177.602 176.000 -0.978 0.000 0.978 341 Q CA 2.128 57.564 55.803 -0.613 0.000 0.844 341 Q CB -0.124 28.322 28.738 -0.486 0.000 0.898 341 Q HN 0.698 nan 8.270 nan 0.000 0.426 342 E N 0.354 120.245 120.200 -0.516 0.000 2.152 342 E HA -0.122 4.229 4.350 0.000 0.000 0.192 342 E C 1.848 178.339 176.600 -0.183 0.000 0.983 342 E CA 0.811 57.060 56.400 -0.251 0.000 0.818 342 E CB -0.013 29.638 29.700 -0.082 0.000 0.758 342 E HN 0.353 nan 8.360 nan 0.000 0.467 343 A N 0.668 123.360 122.820 -0.214 0.000 1.930 343 A HA -0.158 4.162 4.320 0.000 0.000 0.217 343 A C 2.105 179.589 177.584 -0.166 0.000 1.175 343 A CA 0.973 52.919 52.037 -0.152 0.000 0.627 343 A CB -0.441 18.466 19.000 -0.156 0.000 0.815 343 A HN 0.169 nan 8.150 nan 0.000 0.443 344 I N -1.612 118.796 120.570 -0.270 0.000 2.202 344 I HA -0.240 3.930 4.170 0.000 0.000 0.242 344 I C 2.307 178.358 176.117 -0.110 0.000 1.091 344 I CA 1.192 62.343 61.300 -0.249 0.000 1.368 344 I CB -0.493 37.316 38.000 -0.317 0.000 1.058 344 I HN 0.368 nan 8.210 nan 0.000 0.410 345 Y N 0.997 121.266 120.300 -0.053 0.000 2.151 345 Y HA -0.244 4.307 4.550 0.000 0.000 0.284 345 Y C 2.943 178.804 175.900 -0.065 0.000 1.166 345 Y CA 1.076 59.152 58.100 -0.040 0.000 1.163 345 Y CB -1.418 37.024 38.460 -0.030 0.000 0.974 345 Y HN 0.120 nan 8.280 nan 0.000 0.511 346 S N -0.047 115.719 115.700 0.110 0.000 2.368 346 S HA -0.122 4.348 4.470 0.000 0.000 0.224 346 S C 2.144 176.749 174.600 0.007 0.000 1.029 346 S CA 1.097 59.342 58.200 0.075 0.000 0.988 346 S CB -0.595 62.675 63.200 0.117 0.000 0.838 346 S HN 0.360 nan 8.310 nan 0.000 0.462 347 L N 0.946 122.163 121.223 -0.011 0.000 2.141 347 L HA -0.030 4.310 4.340 0.000 0.000 0.209 347 L C 2.136 179.044 176.870 0.063 0.000 1.094 347 L CA 0.839 55.672 54.840 -0.010 0.000 0.763 347 L CB -0.479 41.506 42.059 -0.124 0.000 0.908 347 L HN 0.285 nan 8.230 nan 0.000 0.437 348 L N -1.164 120.113 121.223 0.090 0.000 2.093 348 L HA -0.190 4.150 4.340 0.000 0.000 0.208 348 L C 2.598 179.615 176.870 0.245 0.000 1.085 348 L CA 1.161 56.163 54.840 0.271 0.000 0.755 348 L CB -0.291 41.935 42.059 0.278 0.000 0.904 348 L HN 0.304 nan 8.230 nan 0.000 0.435 349 M N -0.849 118.688 119.600 -0.106 0.000 2.132 349 M HA -0.212 4.268 4.480 0.000 0.000 0.263 349 M C 2.266 178.444 176.300 -0.203 0.000 1.065 349 M CA 1.551 56.532 55.300 -0.532 0.000 1.122 349 M CB -0.236 31.869 32.600 -0.825 0.000 1.365 349 M HN 0.215 nan 8.290 nan 0.000 0.411 350 L N 0.431 121.606 121.223 -0.080 0.000 2.109 350 L HA -0.134 4.206 4.340 0.000 0.000 0.207 350 L C 2.171 179.058 176.870 0.029 0.000 1.086 350 L CA 1.896 56.727 54.840 -0.015 0.000 0.760 350 L CB -0.478 41.590 42.059 0.014 0.000 0.910 350 L HN 0.202 nan 8.230 nan 0.000 0.437 351 E N -1.258 118.983 120.200 0.069 0.000 2.107 351 E HA -0.181 4.169 4.350 0.000 0.000 0.191 351 E C 1.644 178.153 176.600 -0.152 0.000 0.982 351 E CA 1.370 57.767 56.400 -0.006 0.000 0.809 351 E CB -0.096 29.649 29.700 0.076 0.000 0.756 351 E HN 0.622 nan 8.360 nan 0.000 0.459 352 H N -1.034 118.149 119.070 0.188 0.000 2.529 352 H HA 0.266 4.822 4.556 0.000 0.000 0.277 352 H C 0.477 175.948 175.328 0.238 0.000 1.004 352 H CA 0.462 56.643 56.048 0.222 0.000 1.167 352 H CB 0.485 30.428 29.762 0.302 0.000 1.445 352 H HN 0.279 nan 8.280 nan 0.000 0.554 353 G N 2.095 111.025 108.800 0.216 0.000 2.370 353 G HA2 -0.256 3.704 3.960 0.000 0.000 0.293 353 G HA3 -0.256 3.704 3.960 0.000 0.000 0.293 353 G C -0.218 174.821 174.900 0.233 0.000 0.992 353 G CA 0.888 46.076 45.100 0.148 0.000 1.247 353 G HN 0.540 nan 8.290 nan 0.000 0.505 354 F N -1.583 118.353 119.950 -0.023 0.000 2.741 354 F HA 0.812 5.339 4.527 0.000 0.000 0.313 354 F C -1.035 174.673 175.800 -0.153 0.000 1.153 354 F CA -2.213 55.751 58.000 -0.061 0.000 0.931 354 F CB 1.137 40.115 39.000 -0.037 0.000 1.335 354 F HN 0.080 nan 8.300 nan 0.000 0.460 355 I N 2.579 122.999 120.570 -0.251 0.000 2.436 355 I HA 0.629 4.799 4.170 0.000 0.000 0.289 355 I C -0.026 175.978 176.117 -0.189 0.000 1.010 355 I CA -1.165 59.842 61.300 -0.489 0.000 1.098 355 I CB 1.747 39.593 38.000 -0.256 0.000 1.266 355 I HN 0.972 nan 8.210 nan 0.000 0.434 356 A N 8.934 131.555 122.820 -0.331 0.000 2.425 356 A HA 0.519 4.839 4.320 0.000 0.000 0.249 356 A C -2.371 175.225 177.584 0.019 0.000 1.084 356 A CA -0.996 51.046 52.037 0.007 0.000 0.781 356 A CB -0.279 18.689 19.000 -0.053 0.000 1.019 356 A HN 0.431 nan 8.150 nan 0.000 0.490 357 P HA 0.219 nan 4.420 nan 0.000 0.281 357 P C -0.663 176.662 177.300 0.043 0.000 1.249 357 P CA -0.356 62.771 63.100 0.046 0.000 0.810 357 P CB 1.218 32.940 31.700 0.037 0.000 1.008 358 S N 2.688 118.425 115.700 0.062 0.000 2.592 358 S HA 0.287 4.757 4.470 0.000 0.000 0.305 358 S C 0.869 175.495 174.600 0.044 0.000 1.118 358 S CA -0.636 57.607 58.200 0.071 0.000 1.075 358 S CB -1.026 62.261 63.200 0.146 0.000 1.107 358 S HN 0.367 nan 8.310 nan 0.000 0.503 359 I N 0.194 120.771 120.570 0.013 0.000 3.378 359 I HA 0.326 4.496 4.170 0.000 0.000 0.284 359 I C 0.579 176.690 176.117 -0.010 0.000 1.157 359 I CA -0.501 60.799 61.300 0.000 0.000 1.193 359 I CB -0.000 37.992 38.000 -0.012 0.000 1.461 359 I HN 0.664 nan 8.210 nan 0.000 0.674 360 N N 0.020 118.710 118.700 -0.018 0.000 2.741 360 N HA -0.177 4.563 4.740 0.000 0.000 0.251 360 N C -0.590 174.903 175.510 -0.029 0.000 1.112 360 N CA 0.425 53.453 53.050 -0.037 0.000 0.750 360 N CB -1.245 37.198 38.487 -0.074 0.000 1.119 360 N HN 0.481 nan 8.380 nan 0.000 0.561 361 I N 1.209 121.777 120.570 -0.004 0.000 2.268 361 I HA 0.047 4.217 4.170 0.000 0.000 0.290 361 I C 1.214 177.324 176.117 -0.011 0.000 1.125 361 I CA 0.046 61.350 61.300 0.007 0.000 1.236 361 I CB 0.534 38.560 38.000 0.043 0.000 1.469 361 I HN 0.163 nan 8.210 nan 0.000 0.512 362 E N 3.679 123.857 120.200 -0.035 0.000 2.170 362 E HA -0.037 4.313 4.350 0.000 0.000 0.191 362 E C 0.543 177.102 176.600 -0.069 0.000 0.981 362 E CA 0.590 56.964 56.400 -0.043 0.000 0.830 362 E CB 0.473 30.149 29.700 -0.040 0.000 0.775 362 E HN 0.518 nan 8.360 nan 0.000 0.470 363 E N 1.185 121.323 120.200 -0.104 0.000 2.528 363 E HA 0.123 4.473 4.350 0.000 0.000 0.277 363 E C -1.300 175.266 176.600 -0.057 0.000 0.980 363 E CA -0.533 55.806 56.400 -0.101 0.000 0.796 363 E CB 0.811 30.395 29.700 -0.193 0.000 1.427 363 E HN -0.061 nan 8.360 nan 0.000 0.394 364 L N 3.584 124.796 121.223 -0.019 0.000 2.559 364 L HA 0.069 4.409 4.340 0.000 0.000 0.282 364 L C -0.015 176.864 176.870 0.014 0.000 1.232 364 L CA 0.859 55.703 54.840 0.008 0.000 0.885 364 L CB 0.551 42.606 42.059 -0.006 0.000 1.131 364 L HN 0.577 nan 8.230 nan 0.000 0.498 365 D N 2.501 122.929 120.400 0.047 0.000 2.399 365 D HA -0.036 4.604 4.640 0.000 0.000 0.241 365 D C 1.005 177.322 176.300 0.029 0.000 1.133 365 D CA 0.446 54.478 54.000 0.055 0.000 0.890 365 D CB 0.790 41.650 40.800 0.101 0.000 1.201 365 D HN 0.732 nan 8.370 nan 0.000 0.432 366 E N 0.870 121.089 120.200 0.031 0.000 2.265 366 E HA -0.217 4.133 4.350 0.000 0.000 0.196 366 E C 1.129 177.738 176.600 0.015 0.000 0.996 366 E CA 0.729 57.141 56.400 0.020 0.000 0.832 366 E CB 0.224 29.940 29.700 0.025 0.000 0.756 366 E HN 0.481 nan 8.360 nan 0.000 0.491 367 Q N -0.503 119.312 119.800 0.026 0.000 2.369 367 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 367 Q C 0.736 176.731 176.000 -0.009 0.000 0.963 367 Q CA 0.927 56.743 55.803 0.021 0.000 0.894 367 Q CB 0.305 29.071 28.738 0.046 0.000 0.965 367 Q HN 0.220 nan 8.270 nan 0.000 0.475 368 A N 0.383 123.183 122.820 -0.034 0.000 3.258 368 A HA 0.559 4.879 4.320 0.000 0.000 0.275 368 A C 1.228 178.768 177.584 -0.074 0.000 1.452 368 A CA 0.419 52.397 52.037 -0.098 0.000 1.120 368 A CB -0.244 18.642 19.000 -0.190 0.000 1.107 368 A HN 0.206 nan 8.150 nan 0.000 0.651 369 A N 0.526 123.320 122.820 -0.043 0.000 1.838 369 A HA 0.325 4.645 4.320 0.000 0.000 0.215 369 A C 1.829 179.390 177.584 -0.038 0.000 1.273 369 A CA 1.159 53.177 52.037 -0.032 0.000 0.602 369 A CB -1.046 17.945 19.000 -0.015 0.000 0.934 369 A HN 1.048 nan 8.150 nan 0.000 0.461 370 G N 0.073 108.855 108.800 -0.030 0.000 3.455 370 G HA2 0.461 4.421 3.960 0.000 0.000 0.250 370 G HA3 0.461 4.421 3.960 0.000 0.000 0.250 370 G C -0.302 174.571 174.900 -0.045 0.000 1.071 370 G CA -0.107 44.976 45.100 -0.028 0.000 1.812 370 G HN 0.274 nan 8.290 nan 0.000 0.643 371 L N -0.173 121.008 121.223 -0.071 0.000 2.401 371 L HA 0.339 4.679 4.340 0.000 0.000 0.266 371 L C -0.563 176.242 176.870 -0.108 0.000 0.991 371 L CA -1.242 53.536 54.840 -0.104 0.000 0.818 371 L CB 2.437 44.408 42.059 -0.148 0.000 1.321 371 L HN 0.037 nan 8.230 nan 0.000 0.413 372 N N 3.210 121.844 118.700 -0.110 0.000 2.807 372 N HA 0.207 4.947 4.740 0.000 0.000 0.259 372 N C -0.793 174.664 175.510 -0.088 0.000 1.149 372 N CA -0.302 52.698 53.050 -0.085 0.000 1.042 372 N CB 0.164 38.609 38.487 -0.070 0.000 1.367 372 N HN 0.335 nan 8.380 nan 0.000 0.516 373 I N 3.489 124.000 120.570 -0.098 0.000 2.294 373 I HA 0.116 4.286 4.170 0.000 0.000 0.295 373 I C 0.100 176.207 176.117 -0.016 0.000 1.098 373 I CA -0.616 60.633 61.300 -0.085 0.000 1.277 373 I CB 0.283 38.195 38.000 -0.148 0.000 1.434 373 I HN 0.086 nan 8.210 nan 0.000 0.498 374 V N 7.035 126.963 119.914 0.022 0.000 2.479 374 V HA 0.077 4.197 4.120 0.000 0.000 0.281 374 V C 1.390 177.513 176.094 0.049 0.000 1.031 374 V CA 0.154 62.477 62.300 0.039 0.000 1.038 374 V CB 0.779 32.638 31.823 0.059 0.000 0.981 374 V HN 0.889 nan 8.190 nan 0.000 0.478 375 T N 0.665 115.240 114.554 0.034 0.000 3.182 375 T HA 0.326 4.676 4.350 0.000 0.000 0.277 375 T C 0.069 174.785 174.700 0.027 0.000 1.013 375 T CA -0.284 61.837 62.100 0.035 0.000 0.900 375 T CB -0.266 68.618 68.868 0.027 0.000 1.098 375 T HN 0.840 nan 8.240 nan 0.000 0.543 376 E N -0.030 120.187 120.200 0.030 0.000 2.335 376 E HA 0.358 4.708 4.350 0.000 0.000 0.280 376 E C -1.428 175.195 176.600 0.039 0.000 0.918 376 E CA -1.032 55.383 56.400 0.026 0.000 0.765 376 E CB 0.837 30.547 29.700 0.017 0.000 1.218 376 E HN -0.081 nan 8.360 nan 0.000 0.425 377 T N 2.933 117.514 114.554 0.044 0.000 2.750 377 T HA 0.070 4.420 4.350 0.000 0.000 0.277 377 T C -0.396 174.348 174.700 0.074 0.000 0.996 377 T CA 0.625 62.774 62.100 0.082 0.000 1.195 377 T CB -0.019 68.871 68.868 0.037 0.000 0.963 377 T HN 0.428 nan 8.240 nan 0.000 0.516 378 T N 4.083 118.698 114.554 0.102 0.000 2.824 378 T HA 0.306 4.656 4.350 0.000 0.000 0.282 378 T C -0.390 174.374 174.700 0.106 0.000 0.993 378 T CA -0.973 61.171 62.100 0.073 0.000 0.967 378 T CB 1.194 70.088 68.868 0.042 0.000 0.960 378 T HN 0.431 nan 8.240 nan 0.000 0.441 379 D N 2.372 122.822 120.400 0.084 0.000 2.317 379 D HA 0.529 5.169 4.640 0.000 0.000 0.252 379 D C 0.196 176.534 176.300 0.064 0.000 1.174 379 D CA -0.173 53.885 54.000 0.097 0.000 0.866 379 D CB 0.735 41.572 40.800 0.061 0.000 1.127 379 D HN 0.180 nan 8.370 nan 0.000 0.467 380 R N 1.203 121.740 120.500 0.062 0.000 2.668 380 R HA 0.272 4.612 4.340 0.000 0.000 0.272 380 R C -1.309 175.008 176.300 0.028 0.000 1.019 380 R CA -0.637 55.482 56.100 0.030 0.000 0.894 380 R CB 1.185 31.490 30.300 0.008 0.000 1.228 380 R HN 0.084 nan 8.270 nan 0.000 0.460 381 E N 4.290 124.503 120.200 0.022 0.000 1.964 381 E HA 0.168 4.518 4.350 0.000 0.000 0.264 381 E C -0.321 176.287 176.600 0.013 0.000 1.120 381 E CA -0.127 56.285 56.400 0.020 0.000 1.061 381 E CB -0.046 29.665 29.700 0.018 0.000 1.190 381 E HN 0.428 nan 8.360 nan 0.000 0.459 382 L N 0.607 121.833 121.223 0.006 0.000 2.439 382 L HA 0.141 4.481 4.340 0.000 0.000 0.269 382 L C 1.434 178.313 176.870 0.014 0.000 1.179 382 L CA 0.104 54.948 54.840 0.008 0.000 0.828 382 L CB 0.418 42.469 42.059 -0.012 0.000 1.106 382 L HN 0.211 nan 8.230 nan 0.000 0.467 383 T N -1.080 113.487 114.554 0.022 0.000 3.028 383 T HA 0.087 4.437 4.350 0.000 0.000 0.250 383 T C 0.272 174.988 174.700 0.026 0.000 0.979 383 T CA 0.307 62.418 62.100 0.019 0.000 1.004 383 T CB 0.647 69.525 68.868 0.017 0.000 1.120 383 T HN 0.643 nan 8.240 nan 0.000 0.482 384 T N 2.675 117.251 114.554 0.037 0.000 2.879 384 T HA 0.676 5.026 4.350 0.000 0.000 0.290 384 T C -0.846 173.893 174.700 0.064 0.000 0.993 384 T CA -0.709 61.418 62.100 0.045 0.000 0.975 384 T CB 2.117 71.012 68.868 0.045 0.000 0.981 384 T HN 0.197 nan 8.240 nan 0.000 0.439 385 V N 0.907 120.862 119.914 0.069 0.000 2.914 385 V HA 0.879 4.999 4.120 0.000 0.000 0.314 385 V C -0.709 175.415 176.094 0.049 0.000 1.084 385 V CA -1.228 61.128 62.300 0.094 0.000 0.963 385 V CB 2.191 34.111 31.823 0.162 0.000 1.025 385 V HN 0.982 nan 8.190 nan 0.000 0.432 386 M N 2.823 122.422 119.600 -0.000 0.000 2.457 386 M HA 0.736 5.216 4.480 0.000 0.000 0.300 386 M C -1.055 175.198 176.300 -0.078 0.000 1.141 386 M CA -0.252 55.038 55.300 -0.015 0.000 0.901 386 M CB 2.195 34.812 32.600 0.028 0.000 1.687 386 M HN 0.973 nan 8.290 nan 0.000 0.449 387 S N 3.205 118.868 115.700 -0.062 0.000 2.594 387 S HA 0.609 5.079 4.470 0.000 0.000 0.296 387 S C -1.390 173.123 174.600 -0.146 0.000 1.124 387 S CA -0.763 57.374 58.200 -0.105 0.000 1.011 387 S CB 1.011 64.161 63.200 -0.084 0.000 1.016 387 S HN 0.837 nan 8.310 nan 0.000 0.485 388 N N 2.058 120.621 118.700 -0.227 0.000 2.405 388 N HA 0.569 5.309 4.740 0.000 0.000 0.299 388 N C -1.342 173.783 175.510 -0.642 0.000 1.075 388 N CA -0.417 52.376 53.050 -0.428 0.000 0.884 388 N CB 1.891 40.107 38.487 -0.452 0.000 1.194 388 N HN 0.467 nan 8.380 nan 0.000 0.491 389 S N 1.356 116.568 115.700 -0.812 0.000 2.672 389 S HA 0.625 5.095 4.470 0.000 0.000 0.291 389 S C -1.321 172.899 174.600 -0.633 0.000 1.145 389 S CA -0.594 57.229 58.200 -0.629 0.000 1.013 389 S CB 0.525 63.525 63.200 -0.333 0.000 1.017 389 S HN 0.294 nan 8.310 nan 0.000 0.487 390 F N 0.954 120.901 119.950 -0.006 0.000 2.551 390 F HA 0.861 5.388 4.527 0.000 0.000 0.316 390 F C 0.693 176.523 175.800 0.051 0.000 1.089 390 F CA -0.878 57.146 58.000 0.039 0.000 0.915 390 F CB 1.990 41.024 39.000 0.057 0.000 1.186 390 F HN 0.682 nan 8.300 nan 0.000 0.456 391 G N 0.711 109.681 108.800 0.283 0.000 2.680 391 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 391 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 391 G C -1.449 173.634 174.900 0.305 0.000 1.355 391 G CA -0.732 44.470 45.100 0.171 0.000 0.903 391 G HN 0.201 nan 8.290 nan 0.000 0.474 392 F N 0.249 120.287 119.950 0.147 0.000 2.586 392 F HA 0.383 4.910 4.527 0.000 0.000 0.344 392 F C 1.759 177.619 175.800 0.101 0.000 1.188 392 F CA 0.951 59.025 58.000 0.122 0.000 1.359 392 F CB 0.559 39.630 39.000 0.119 0.000 1.129 392 F HN 1.135 nan 8.300 nan 0.000 0.609 393 G N 0.231 109.189 108.800 0.263 0.000 2.157 393 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 393 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 393 G C 0.893 175.871 174.900 0.129 0.000 0.979 393 G CA 0.395 45.587 45.100 0.154 0.000 0.650 393 G HN 1.924 nan 8.290 nan 0.000 0.529 394 G N -1.060 107.832 108.800 0.153 0.000 2.246 394 G HA2 0.075 4.035 3.960 0.000 0.000 0.273 394 G HA3 0.075 4.035 3.960 0.000 0.000 0.273 394 G C 0.371 175.349 174.900 0.131 0.000 1.055 394 G CA 1.382 46.550 45.100 0.114 0.000 0.851 394 G HN 1.995 nan 8.290 nan 0.000 0.500 395 T N 0.406 115.074 114.554 0.190 0.000 2.767 395 T HA 0.559 4.909 4.350 0.000 0.000 0.288 395 T C 0.103 174.993 174.700 0.316 0.000 0.963 395 T CA -0.561 61.677 62.100 0.231 0.000 1.019 395 T CB 0.292 69.307 68.868 0.245 0.000 0.923 395 T HN 0.331 nan 8.240 nan 0.000 0.468 396 N N 2.945 121.838 118.700 0.322 0.000 2.269 396 N HA 0.714 5.454 4.740 0.000 0.000 0.304 396 N C -1.261 174.399 175.510 0.250 0.000 1.072 396 N CA -0.642 52.642 53.050 0.390 0.000 0.802 396 N CB 2.129 40.827 38.487 0.352 0.000 1.348 396 N HN 0.752 nan 8.380 nan 0.000 0.484 397 A N 0.717 123.576 122.820 0.066 0.000 2.455 397 A HA 0.739 5.059 4.320 0.000 0.000 0.300 397 A C -0.899 176.642 177.584 -0.072 0.000 1.040 397 A CA -0.497 51.477 52.037 -0.104 0.000 0.697 397 A CB 1.390 20.071 19.000 -0.531 0.000 1.265 397 A HN 0.452 nan 8.150 nan 0.000 0.407 398 T N 2.311 116.872 114.554 0.012 0.000 2.921 398 T HA 0.610 4.960 4.350 0.000 0.000 0.297 398 T C -0.921 173.832 174.700 0.088 0.000 1.013 398 T CA -0.250 61.859 62.100 0.015 0.000 0.990 398 T CB 0.926 69.822 68.868 0.046 0.000 1.023 398 T HN 0.508 nan 8.240 nan 0.000 0.447 399 L N 2.691 123.940 121.223 0.044 0.000 2.365 399 L HA 0.788 5.128 4.340 0.000 0.000 0.273 399 L C -0.865 176.027 176.870 0.037 0.000 1.000 399 L CA -1.155 53.722 54.840 0.061 0.000 0.819 399 L CB 2.111 44.172 42.059 0.002 0.000 1.284 399 L HN 0.337 nan 8.230 nan 0.000 0.418 400 V N 3.870 123.815 119.914 0.052 0.000 2.444 400 V HA 0.499 4.619 4.120 0.000 0.000 0.294 400 V C -0.159 175.954 176.094 0.032 0.000 1.022 400 V CA -0.338 61.989 62.300 0.044 0.000 0.850 400 V CB 1.758 33.614 31.823 0.056 0.000 0.992 400 V HN 0.713 nan 8.190 nan 0.000 0.426 401 M N 5.062 124.677 119.600 0.024 0.000 2.456 401 M HA 0.691 5.171 4.480 0.000 0.000 0.324 401 M C -0.449 175.864 176.300 0.022 0.000 1.124 401 M CA -0.366 54.943 55.300 0.015 0.000 0.959 401 M CB 2.400 35.003 32.600 0.005 0.000 1.692 401 M HN 0.570 nan 8.290 nan 0.000 0.444 402 R N 1.265 121.773 120.500 0.015 0.000 2.698 402 R HA 0.447 4.787 4.340 0.000 0.000 0.275 402 R C -1.231 175.071 176.300 0.004 0.000 1.001 402 R CA -0.827 55.281 56.100 0.014 0.000 0.896 402 R CB 2.007 32.315 30.300 0.014 0.000 1.218 402 R HN 0.662 nan 8.270 nan 0.000 0.462 403 K N 2.237 122.639 120.400 0.003 0.000 2.485 403 K HA -0.002 4.318 4.320 0.000 0.000 0.277 403 K C -0.173 176.418 176.600 -0.015 0.000 0.990 403 K CA -0.133 56.149 56.287 -0.009 0.000 0.994 403 K CB 0.367 32.862 32.500 -0.008 0.000 0.906 403 K HN 0.263 nan 8.250 nan 0.000 0.488 404 L N 3.856 125.061 121.223 -0.029 0.000 2.367 404 L HA -0.008 4.332 4.340 0.000 0.000 0.275 404 L C 0.795 177.651 176.870 -0.023 0.000 1.129 404 L CA 0.201 55.024 54.840 -0.028 0.000 0.839 404 L CB 0.904 42.938 42.059 -0.042 0.000 1.133 404 L HN 0.504 nan 8.230 nan 0.000 0.453 405 K N 2.679 123.068 120.400 -0.017 0.000 2.034 405 K HA 0.053 4.373 4.320 0.000 0.000 0.214 405 K C 0.578 177.168 176.600 -0.016 0.000 1.051 405 K CA 1.808 58.087 56.287 -0.014 0.000 0.931 405 K CB -1.317 31.176 32.500 -0.012 0.000 0.715 405 K HN 0.758 nan 8.250 nan 0.000 0.446 406 D N 0.000 120.389 120.400 -0.019 0.000 6.856 406 D HA 0.000 4.640 4.640 0.000 0.000 0.175 406 D CA 0.000 nan 54.000 nan 0.000 0.868 406 D CB 0.000 nan 40.800 nan 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683