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 2h6v_1_A DATA FIRST_RESID 995 DATA SEQUENCE GIDPFTVSKG EELFTGVVPI LVELDGDVNG HKFSVSGEGE GDATYGKLTL DATA SEQUENCE KFICTTGKLP VPWPTLVTTL XXXVQCFSRY PDHMKQHDFF KSAMPEGYVQ DATA SEQUENCE ERTIFFKDDG NYKTRAEVKF EGDTLVNRIE LKGIDFKEDG NILGHKLEYN DATA SEQUENCE YNSHNVYIMA DKQKNGIKVN FKIRHNIEDG SVQLADHYQQ NTPIGDGPVL DATA SEQUENCE LPDNHYLSYQ SALSKDPNEK RDHMVLLEFV TAAGIT 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 995 G HA2 0.000 nan 3.960 nan 0.000 0.244 995 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 995 G C 0.000 174.890 174.900 -0.016 0.000 0.946 995 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 996 I N -1.284 119.274 120.570 -0.019 0.000 2.938 996 I HA 0.388 4.556 4.170 -0.003 0.000 0.285 996 I C 0.063 176.157 176.117 -0.038 0.000 1.182 996 I CA -0.583 60.705 61.300 -0.020 0.000 1.388 996 I CB 0.684 38.673 38.000 -0.018 0.000 1.390 996 I HN 0.332 nan 8.210 nan 0.000 0.600 997 D N 5.526 125.909 120.400 -0.027 0.000 2.531 997 D HA 0.015 4.654 4.640 -0.003 0.000 0.239 997 D C -1.495 174.749 176.300 -0.093 0.000 1.144 997 D CA -1.394 52.583 54.000 -0.037 0.000 0.869 997 D CB 1.139 41.951 40.800 0.021 0.000 1.160 997 D HN 0.424 nan 8.370 nan 0.000 0.484 998 P HA -0.018 nan 4.420 nan 0.000 0.241 998 P C 0.670 177.744 177.300 -0.377 0.000 1.191 998 P CA 0.397 63.315 63.100 -0.303 0.000 0.771 998 P CB -0.106 31.359 31.700 -0.390 0.000 0.929 999 F N 0.014 119.953 119.950 -0.019 0.000 2.663 999 F HA 0.145 4.671 4.527 -0.001 0.000 0.299 999 F C 0.877 176.659 175.800 -0.029 0.000 1.143 999 F CA -0.396 57.591 58.000 -0.022 0.000 1.387 999 F CB -0.590 38.399 39.000 -0.019 0.000 1.019 999 F HN -0.284 nan 8.300 nan 0.000 0.523 1000 T N 0.857 115.457 114.554 0.076 0.000 2.871 1000 T HA -0.015 4.334 4.350 -0.003 0.000 0.296 1000 T C 1.575 176.286 174.700 0.019 0.000 0.998 1000 T CA -0.030 62.086 62.100 0.028 0.000 1.162 1000 T CB 1.659 70.518 68.868 -0.016 0.000 0.947 1000 T HN 0.016 nan 8.240 nan 0.000 0.536 1001 V N 3.169 123.082 119.914 -0.001 0.000 2.307 1001 V HA -0.058 4.061 4.120 -0.003 0.000 0.245 1001 V C 1.261 177.329 176.094 -0.044 0.000 1.045 1001 V CA 1.432 63.723 62.300 -0.015 0.000 1.024 1001 V CB -0.065 31.739 31.823 -0.031 0.000 0.651 1001 V HN 0.819 nan 8.190 nan 0.000 0.449 1002 S N 0.478 116.126 115.700 -0.085 0.000 2.605 1002 S HA 0.609 5.078 4.470 -0.003 0.000 0.308 1002 S C -0.610 173.910 174.600 -0.133 0.000 1.113 1002 S CA -0.858 57.272 58.200 -0.117 0.000 1.049 1002 S CB 1.507 64.599 63.200 -0.179 0.000 1.001 1002 S HN 0.625 nan 8.310 nan 0.000 0.480 1003 K N 0.976 121.325 120.400 -0.085 0.000 2.482 1003 K HA 0.827 5.145 4.320 -0.003 0.000 0.257 1003 K C 0.555 177.147 176.600 -0.014 0.000 0.969 1003 K CA -0.613 55.638 56.287 -0.060 0.000 0.842 1003 K CB 1.205 33.680 32.500 -0.041 0.000 1.359 1003 K HN 0.735 nan 8.250 nan 0.000 0.441 1004 G N 2.429 111.247 108.800 0.029 0.000 2.611 1004 G HA2 -0.476 3.482 3.960 -0.003 0.000 0.301 1004 G HA3 -0.476 3.482 3.960 -0.003 0.000 0.301 1004 G C 0.792 175.792 174.900 0.167 0.000 1.233 1004 G CA 1.044 46.185 45.100 0.069 0.000 0.993 1004 G HN 1.042 nan 8.290 nan 0.000 0.553 1005 E N 0.788 121.053 120.200 0.108 0.000 2.265 1005 E HA 0.009 4.358 4.350 -0.003 0.000 0.196 1005 E C 1.957 178.665 176.600 0.180 0.000 0.996 1005 E CA 2.020 58.519 56.400 0.165 0.000 0.832 1005 E CB -0.344 29.377 29.700 0.036 0.000 0.756 1005 E HN 0.783 nan 8.360 nan 0.000 0.491 1006 E N 0.603 120.848 120.200 0.075 0.000 2.160 1006 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 1006 E C 1.798 178.375 176.600 -0.038 0.000 0.991 1006 E CA 1.122 57.530 56.400 0.014 0.000 0.810 1006 E CB -0.220 29.464 29.700 -0.026 0.000 0.742 1006 E HN 0.379 nan 8.360 nan 0.000 0.466 1007 L N -0.428 120.731 121.223 -0.106 0.000 2.465 1007 L HA -0.076 4.262 4.340 -0.003 0.000 0.224 1007 L C 1.033 177.602 176.870 -0.502 0.000 1.145 1007 L CA 0.631 55.211 54.840 -0.435 0.000 0.834 1007 L CB 0.081 41.680 42.059 -0.767 0.000 0.944 1007 L HN 0.101 nan 8.230 nan 0.000 0.451 1008 F N -2.173 117.803 119.950 0.043 0.000 2.688 1008 F HA 0.055 4.579 4.527 -0.004 0.000 0.310 1008 F C 2.200 178.055 175.800 0.091 0.000 1.098 1008 F CA 0.161 58.223 58.000 0.103 0.000 1.228 1008 F CB -0.192 38.837 39.000 0.049 0.000 1.042 1008 F HN -0.020 nan 8.300 nan 0.000 0.557 1009 T N -2.476 112.172 114.554 0.158 0.000 2.962 1009 T HA 0.190 4.538 4.350 -0.003 0.000 0.270 1009 T C 1.233 175.999 174.700 0.111 0.000 1.088 1009 T CA 0.876 63.040 62.100 0.107 0.000 1.127 1009 T CB -0.266 68.636 68.868 0.057 0.000 0.883 1009 T HN 0.196 nan 8.240 nan 0.000 0.493 1010 G N 0.372 109.245 108.800 0.120 0.000 3.107 1010 G HA2 0.566 4.525 3.960 -0.003 0.000 0.232 1010 G HA3 0.566 4.525 3.960 -0.003 0.000 0.232 1010 G C -1.116 173.886 174.900 0.170 0.000 1.339 1010 G CA -0.786 44.390 45.100 0.127 0.000 1.033 1010 G HN 0.210 nan 8.290 nan 0.000 0.567 1011 V N 0.273 120.268 119.914 0.135 0.000 2.488 1011 V HA 0.365 4.483 4.120 -0.003 0.000 0.277 1011 V C -0.105 176.058 176.094 0.116 0.000 1.046 1011 V CA -0.262 62.111 62.300 0.122 0.000 0.986 1011 V CB 1.003 32.869 31.823 0.072 0.000 0.989 1011 V HN 0.362 nan 8.190 nan 0.000 0.475 1012 V N 7.851 127.856 119.914 0.152 0.000 2.448 1012 V HA 0.385 4.503 4.120 -0.003 0.000 0.295 1012 V C -2.345 173.799 176.094 0.083 0.000 1.025 1012 V CA -2.089 60.325 62.300 0.191 0.000 0.859 1012 V CB 1.996 34.082 31.823 0.438 0.000 0.988 1012 V HN 0.730 nan 8.190 nan 0.000 0.431 1013 P HA 0.335 nan 4.420 nan 0.000 0.271 1013 P C -0.747 176.564 177.300 0.018 0.000 1.216 1013 P CA 0.144 63.252 63.100 0.013 0.000 0.776 1013 P CB 0.586 32.300 31.700 0.024 0.000 0.881 1014 I N 2.789 123.331 120.570 -0.047 0.000 2.509 1014 I HA 0.439 4.608 4.170 -0.003 0.000 0.293 1014 I C -0.533 175.561 176.117 -0.038 0.000 1.020 1014 I CA -0.968 60.311 61.300 -0.035 0.000 1.088 1014 I CB 1.891 39.829 38.000 -0.103 0.000 1.267 1014 I HN 0.139 nan 8.210 nan 0.000 0.430 1015 L N 7.426 128.647 121.223 -0.004 0.000 2.381 1015 L HA 0.675 5.014 4.340 -0.003 0.000 0.274 1015 L C -1.152 175.745 176.870 0.045 0.000 0.988 1015 L CA -0.431 54.411 54.840 0.004 0.000 0.824 1015 L CB 1.897 43.961 42.059 0.008 0.000 1.263 1015 L HN 0.307 nan 8.230 nan 0.000 0.410 1016 V N 4.074 124.037 119.914 0.081 0.000 2.604 1016 V HA 0.677 4.795 4.120 -0.003 0.000 0.305 1016 V C -0.797 175.389 176.094 0.153 0.000 1.043 1016 V CA -0.647 61.748 62.300 0.158 0.000 0.888 1016 V CB 1.823 33.842 31.823 0.328 0.000 0.995 1016 V HN 0.696 nan 8.190 nan 0.000 0.429 1017 E N 4.441 124.714 120.200 0.120 0.000 2.246 1017 E HA 0.571 4.919 4.350 -0.003 0.000 0.266 1017 E C -1.286 175.361 176.600 0.078 0.000 0.880 1017 E CA -0.470 55.989 56.400 0.097 0.000 0.762 1017 E CB 3.182 32.917 29.700 0.059 0.000 1.180 1017 E HN 0.629 nan 8.360 nan 0.000 0.416 1018 L N 2.355 123.622 121.223 0.072 0.000 2.410 1018 L HA 0.495 4.833 4.340 -0.003 0.000 0.270 1018 L C -1.377 175.450 176.870 -0.072 0.000 0.983 1018 L CA -0.613 54.234 54.840 0.012 0.000 0.822 1018 L CB 1.604 43.689 42.059 0.044 0.000 1.285 1018 L HN 0.226 nan 8.230 nan 0.000 0.409 1019 D N 3.803 124.117 120.400 -0.143 0.000 2.278 1019 D HA 0.659 5.298 4.640 -0.003 0.000 0.245 1019 D C -0.283 175.761 176.300 -0.428 0.000 1.052 1019 D CA -0.001 53.847 54.000 -0.254 0.000 0.834 1019 D CB 2.236 42.939 40.800 -0.161 0.000 1.194 1019 D HN 0.739 nan 8.370 nan 0.000 0.481 1020 G N 0.485 108.782 108.800 -0.838 0.000 2.574 1020 G HA2 0.503 4.461 3.960 -0.003 0.000 0.299 1020 G HA3 0.503 4.461 3.960 -0.003 0.000 0.299 1020 G C -1.468 172.951 174.900 -0.803 0.000 1.298 1020 G CA -0.505 43.949 45.100 -1.077 0.000 0.952 1020 G HN 0.302 nan 8.290 nan 0.000 0.477 1021 D N 0.414 120.593 120.400 -0.369 0.000 2.470 1021 D HA 0.343 4.981 4.640 -0.003 0.000 0.233 1021 D C -1.295 175.019 176.300 0.023 0.000 1.372 1021 D CA -0.241 53.696 54.000 -0.104 0.000 0.994 1021 D CB 1.835 42.582 40.800 -0.089 0.000 1.377 1021 D HN 0.188 nan 8.370 nan 0.000 0.586 1022 V N 4.556 124.558 119.914 0.145 0.000 2.350 1022 V HA 0.313 4.431 4.120 -0.003 0.000 0.285 1022 V C 0.333 176.540 176.094 0.189 0.000 1.014 1022 V CA -0.778 61.599 62.300 0.129 0.000 0.831 1022 V CB 1.029 32.842 31.823 -0.018 0.000 1.000 1022 V HN 0.666 nan 8.190 nan 0.000 0.433 1023 N N 4.103 122.921 118.700 0.197 0.000 2.721 1023 N HA -0.219 4.519 4.740 -0.003 0.000 0.249 1023 N C 1.200 176.710 175.510 0.001 0.000 1.072 1023 N CA 1.798 54.944 53.050 0.160 0.000 0.710 1023 N CB -1.046 37.589 38.487 0.245 0.000 0.993 1023 N HN 1.432 nan 8.380 nan 0.000 0.547 1024 G N -1.881 106.909 108.800 -0.016 0.000 2.179 1024 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.260 1024 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.260 1024 G C -0.253 174.551 174.900 -0.159 0.000 0.977 1024 G CA 0.385 45.422 45.100 -0.106 0.000 0.641 1024 G HN 0.677 nan 8.290 nan 0.000 0.533 1025 H N 1.588 120.681 119.070 0.039 0.000 2.934 1025 H HA 0.333 4.888 4.556 -0.003 0.000 0.273 1025 H C 0.544 175.955 175.328 0.137 0.000 1.121 1025 H CA 0.288 56.372 56.048 0.060 0.000 1.451 1025 H CB 0.498 30.274 29.762 0.022 0.000 1.469 1025 H HN 0.361 nan 8.280 nan 0.000 0.476 1026 K N 3.812 124.321 120.400 0.180 0.000 2.143 1026 K HA 0.448 4.766 4.320 -0.003 0.000 0.272 1026 K C -0.393 176.336 176.600 0.215 0.000 1.001 1026 K CA -0.485 55.861 56.287 0.099 0.000 0.915 1026 K CB 1.344 33.845 32.500 0.002 0.000 1.047 1026 K HN 0.435 nan 8.250 nan 0.000 0.458 1027 F N -2.493 117.432 119.950 -0.043 0.000 2.741 1027 F HA 0.556 5.081 4.527 -0.003 0.000 0.311 1027 F C -1.170 174.604 175.800 -0.043 0.000 1.149 1027 F CA -0.997 56.973 58.000 -0.049 0.000 0.930 1027 F CB 1.371 40.316 39.000 -0.092 0.000 1.312 1027 F HN 0.261 nan 8.300 nan 0.000 0.450 1028 S N 0.779 116.547 115.700 0.113 0.000 2.570 1028 S HA 0.857 5.325 4.470 -0.003 0.000 0.286 1028 S C -1.453 173.267 174.600 0.200 0.000 1.099 1028 S CA -0.781 57.448 58.200 0.050 0.000 0.913 1028 S CB 2.230 65.446 63.200 0.026 0.000 1.085 1028 S HN 0.639 nan 8.310 nan 0.000 0.480 1029 V N 2.359 122.388 119.914 0.193 0.000 2.709 1029 V HA 0.729 4.848 4.120 -0.003 0.000 0.308 1029 V C -0.377 175.872 176.094 0.258 0.000 1.062 1029 V CA -0.707 61.769 62.300 0.293 0.000 0.901 1029 V CB 2.091 34.128 31.823 0.358 0.000 1.003 1029 V HN 0.996 nan 8.190 nan 0.000 0.425 1030 S N 2.514 118.381 115.700 0.277 0.000 2.532 1030 S HA 0.962 5.431 4.470 -0.003 0.000 0.301 1030 S C -0.245 174.510 174.600 0.258 0.000 1.083 1030 S CA -0.345 57.986 58.200 0.218 0.000 1.025 1030 S CB 2.124 65.401 63.200 0.130 0.000 1.056 1030 S HN 1.292 nan 8.310 nan 0.000 0.494 1031 G N 0.589 109.486 108.800 0.161 0.000 2.667 1031 G HA2 0.654 4.612 3.960 -0.003 0.000 0.298 1031 G HA3 0.654 4.612 3.960 -0.003 0.000 0.298 1031 G C -1.684 173.099 174.900 -0.195 0.000 1.377 1031 G CA -0.796 44.219 45.100 -0.141 0.000 0.964 1031 G HN 0.720 nan 8.290 nan 0.000 0.493 1032 E N -0.422 119.589 120.200 -0.315 0.000 2.356 1032 E HA 0.712 5.061 4.350 -0.003 0.000 0.275 1032 E C -0.042 176.399 176.600 -0.266 0.000 0.904 1032 E CA -0.708 55.564 56.400 -0.213 0.000 0.757 1032 E CB 2.788 32.407 29.700 -0.133 0.000 1.232 1032 E HN 0.980 nan 8.360 nan 0.000 0.442 1033 G N 1.386 110.065 108.800 -0.201 0.000 2.441 1033 G HA2 0.261 4.220 3.960 -0.003 0.000 0.225 1033 G HA3 0.261 4.220 3.960 -0.003 0.000 0.225 1033 G C -1.515 173.280 174.900 -0.176 0.000 1.200 1033 G CA -0.683 44.298 45.100 -0.197 0.000 0.947 1033 G HN 0.415 nan 8.290 nan 0.000 0.484 1034 E N -1.250 118.825 120.200 -0.209 0.000 2.383 1034 E HA 0.565 4.913 4.350 -0.003 0.000 0.275 1034 E C -0.710 175.670 176.600 -0.367 0.000 0.918 1034 E CA -0.858 55.410 56.400 -0.220 0.000 0.764 1034 E CB 2.614 32.236 29.700 -0.130 0.000 1.252 1034 E HN 0.813 nan 8.360 nan 0.000 0.449 1035 G N 0.726 109.206 108.800 -0.534 0.000 2.513 1035 G HA2 0.439 4.398 3.960 -0.003 0.000 0.317 1035 G HA3 0.439 4.398 3.960 -0.003 0.000 0.317 1035 G C -1.247 173.581 174.900 -0.120 0.000 1.277 1035 G CA -0.297 44.344 45.100 -0.765 0.000 0.955 1035 G HN 0.363 nan 8.290 nan 0.000 0.484 1036 D N 1.607 122.053 120.400 0.076 0.000 2.400 1036 D HA 0.435 5.074 4.640 -0.003 0.000 0.272 1036 D C 1.244 177.729 176.300 0.308 0.000 1.220 1036 D CA -0.154 53.999 54.000 0.255 0.000 0.897 1036 D CB 1.186 42.142 40.800 0.260 0.000 1.134 1036 D HN 0.354 nan 8.370 nan 0.000 0.507 1037 A N 1.703 124.762 122.820 0.398 0.000 2.019 1037 A HA -0.141 4.177 4.320 -0.003 0.000 0.219 1037 A C 2.026 179.665 177.584 0.092 0.000 1.164 1037 A CA 1.564 53.770 52.037 0.283 0.000 0.644 1037 A CB -0.348 18.817 19.000 0.274 0.000 0.805 1037 A HN 0.490 nan 8.150 nan 0.000 0.449 1038 T N -1.136 113.408 114.554 -0.016 0.000 2.778 1038 T HA -0.176 4.173 4.350 -0.003 0.000 0.269 1038 T C 0.993 175.355 174.700 -0.563 0.000 1.050 1038 T CA 1.887 63.777 62.100 -0.349 0.000 1.137 1038 T CB -0.408 68.116 68.868 -0.574 0.000 0.860 1038 T HN 0.694 nan 8.240 nan 0.000 0.468 1039 Y N -0.273 120.097 120.300 0.116 0.000 2.531 1039 Y HA 0.466 5.015 4.550 -0.002 0.000 0.249 1039 Y C 1.696 177.687 175.900 0.152 0.000 1.168 1039 Y CA -0.668 57.505 58.100 0.121 0.000 1.226 1039 Y CB -0.076 38.464 38.460 0.133 0.000 1.177 1039 Y HN 0.210 nan 8.280 nan 0.000 0.527 1040 G N 1.367 110.276 108.800 0.182 0.000 2.225 1040 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.267 1040 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.267 1040 G C 0.170 175.141 174.900 0.120 0.000 1.024 1040 G CA 0.457 45.636 45.100 0.131 0.000 0.784 1040 G HN 0.378 nan 8.290 nan 0.000 0.507 1041 K N -0.207 120.265 120.400 0.120 0.000 2.206 1041 K HA 0.727 5.045 4.320 -0.003 0.000 0.264 1041 K C -0.063 176.421 176.600 -0.194 0.000 0.967 1041 K CA -0.858 55.367 56.287 -0.103 0.000 0.844 1041 K CB 0.589 33.111 32.500 0.037 0.000 1.099 1041 K HN 0.160 nan 8.250 nan 0.000 0.441 1042 L N 3.414 124.438 121.223 -0.331 0.000 2.362 1042 L HA 0.455 4.793 4.340 -0.003 0.000 0.275 1042 L C -0.625 176.073 176.870 -0.287 0.000 0.998 1042 L CA -0.798 53.870 54.840 -0.287 0.000 0.820 1042 L CB 2.264 44.206 42.059 -0.195 0.000 1.270 1042 L HN 0.762 nan 8.230 nan 0.000 0.415 1043 T N 1.542 115.951 114.554 -0.241 0.000 2.906 1043 T HA 0.780 5.128 4.350 -0.003 0.000 0.302 1043 T C -0.746 173.833 174.700 -0.201 0.000 1.002 1043 T CA -0.598 61.385 62.100 -0.196 0.000 0.988 1043 T CB 1.057 69.827 68.868 -0.163 0.000 0.972 1043 T HN 0.297 nan 8.240 nan 0.000 0.447 1044 L N 1.920 123.022 121.223 -0.201 0.000 2.434 1044 L HA 0.690 5.028 4.340 -0.003 0.000 0.260 1044 L C -0.551 176.093 176.870 -0.377 0.000 0.983 1044 L CA -0.969 53.661 54.840 -0.351 0.000 0.820 1044 L CB 2.837 44.622 42.059 -0.456 0.000 1.361 1044 L HN 0.630 nan 8.230 nan 0.000 0.410 1045 K N 1.784 121.888 120.400 -0.493 0.000 2.376 1045 K HA 0.646 4.964 4.320 -0.003 0.000 0.257 1045 K C -1.800 174.494 176.600 -0.509 0.000 0.939 1045 K CA -0.389 55.688 56.287 -0.350 0.000 0.809 1045 K CB 1.189 33.583 32.500 -0.176 0.000 1.121 1045 K HN 0.333 nan 8.250 nan 0.000 0.425 1046 F N 4.370 124.277 119.950 -0.072 0.000 2.480 1046 F HA 0.535 5.060 4.527 -0.003 0.000 0.329 1046 F C 0.040 175.846 175.800 0.010 0.000 1.091 1046 F CA -0.861 57.133 58.000 -0.010 0.000 0.972 1046 F CB 1.518 40.524 39.000 0.010 0.000 1.150 1046 F HN 0.223 nan 8.300 nan 0.000 0.467 1047 I N 2.219 123.011 120.570 0.370 0.000 2.498 1047 I HA 0.232 4.400 4.170 -0.003 0.000 0.290 1047 I C -0.960 175.449 176.117 0.487 0.000 1.032 1047 I CA -0.771 60.747 61.300 0.362 0.000 1.073 1047 I CB 1.933 40.050 38.000 0.193 0.000 1.251 1047 I HN 0.569 nan 8.210 nan 0.000 0.426 1048 C N 5.267 124.894 119.300 0.546 0.000 2.442 1048 C HA 0.193 4.651 4.460 -0.003 0.000 0.362 1048 C C 1.823 176.951 174.990 0.229 0.000 1.242 1048 C CA -0.049 59.178 59.018 0.349 0.000 1.741 1048 C CB -0.769 27.108 27.740 0.228 0.000 2.378 1048 C HN 0.973 nan 8.230 nan 0.000 0.549 1049 T N 0.787 115.456 114.554 0.191 0.000 3.088 1049 T HA -0.062 4.286 4.350 -0.003 0.000 0.259 1049 T C 1.234 175.996 174.700 0.104 0.000 1.122 1049 T CA 1.266 63.446 62.100 0.133 0.000 1.095 1049 T CB -0.343 68.593 68.868 0.112 0.000 0.930 1049 T HN 0.824 nan 8.240 nan 0.000 0.508 1050 T N -2.240 112.382 114.554 0.113 0.000 3.069 1050 T HA 0.619 4.967 4.350 -0.003 0.000 0.252 1050 T C 1.336 176.082 174.700 0.077 0.000 1.053 1050 T CA 0.185 62.339 62.100 0.090 0.000 0.964 1050 T CB 0.217 69.148 68.868 0.105 0.000 1.005 1050 T HN 0.802 nan 8.240 nan 0.000 0.532 1051 G N 1.587 110.436 108.800 0.080 0.000 2.246 1051 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.196 1051 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.196 1051 G C -1.118 173.811 174.900 0.050 0.000 1.180 1051 G CA -0.534 44.602 45.100 0.060 0.000 1.291 1051 G HN 0.535 nan 8.290 nan 0.000 0.508 1052 K N 0.648 121.054 120.400 0.010 0.000 2.276 1052 K HA 0.559 4.878 4.320 -0.003 0.000 0.283 1052 K C -0.174 176.357 176.600 -0.114 0.000 1.044 1052 K CA -0.632 55.632 56.287 -0.038 0.000 0.944 1052 K CB 0.925 33.388 32.500 -0.063 0.000 1.012 1052 K HN 0.482 nan 8.250 nan 0.000 0.472 1053 L N 7.941 129.036 121.223 -0.212 0.000 2.418 1053 L HA 0.165 4.503 4.340 -0.003 0.000 0.274 1053 L C -1.741 174.887 176.870 -0.403 0.000 1.135 1053 L CA -1.158 53.390 54.840 -0.487 0.000 0.870 1053 L CB 0.965 42.507 42.059 -0.862 0.000 1.154 1053 L HN 0.652 nan 8.230 nan 0.000 0.462 1054 P HA 0.012 nan 4.420 nan 0.000 0.249 1054 P C -0.349 176.622 177.300 -0.549 0.000 1.229 1054 P CA 0.428 63.297 63.100 -0.386 0.000 0.788 1054 P CB 0.114 31.590 31.700 -0.373 0.000 1.072 1055 V N -4.963 114.554 119.914 -0.663 0.000 3.074 1055 V HA 0.723 4.841 4.120 -0.003 0.000 0.314 1055 V C -3.176 172.615 176.094 -0.504 0.000 1.117 1055 V CA -3.376 58.514 62.300 -0.682 0.000 1.014 1055 V CB 1.387 32.861 31.823 -0.582 0.000 1.057 1055 V HN -0.341 nan 8.190 nan 0.000 0.438 1056 P HA 0.223 nan 4.420 nan 0.000 0.271 1056 P C -0.126 177.129 177.300 -0.075 0.000 1.216 1056 P CA 0.158 63.188 63.100 -0.117 0.000 0.771 1056 P CB 0.426 32.075 31.700 -0.086 0.000 0.864 1057 W N 4.200 125.541 121.300 0.068 0.000 2.321 1057 W HA -0.158 4.500 4.660 -0.003 0.000 0.306 1057 W C -0.646 175.922 176.519 0.083 0.000 1.217 1057 W CA 1.526 58.923 57.345 0.087 0.000 1.257 1057 W CB -2.421 27.174 29.460 0.225 0.000 1.145 1057 W HN 0.544 nan 8.180 nan 0.000 0.509 1058 P HA -0.206 nan 4.420 nan 0.000 0.219 1058 P C 1.592 179.096 177.300 0.341 0.000 1.146 1058 P CA 2.810 66.120 63.100 0.350 0.000 0.808 1058 P CB -0.564 31.318 31.700 0.303 0.000 0.779 1059 T N -3.812 110.805 114.554 0.105 0.000 3.072 1059 T HA -0.024 4.324 4.350 -0.003 0.000 0.266 1059 T C 1.457 176.420 174.700 0.439 0.000 1.127 1059 T CA 0.807 63.040 62.100 0.223 0.000 1.107 1059 T CB -0.947 67.957 68.868 0.060 0.000 0.910 1059 T HN 0.082 nan 8.240 nan 0.000 0.513 1060 L N 0.209 121.603 121.223 0.284 0.000 2.585 1060 L HA 0.249 4.588 4.340 -0.003 0.000 0.226 1060 L C 2.470 179.430 176.870 0.150 0.000 1.113 1060 L CA -0.125 54.841 54.840 0.211 0.000 0.876 1060 L CB -0.088 42.022 42.059 0.085 0.000 1.072 1060 L HN 0.122 nan 8.230 nan 0.000 0.468 1061 V N 0.646 120.659 119.914 0.165 0.000 2.287 1061 V HA -0.324 3.795 4.120 -0.003 0.000 0.248 1061 V C 2.792 178.899 176.094 0.021 0.000 1.053 1061 V CA 2.763 65.052 62.300 -0.019 0.000 1.027 1061 V CB -0.902 30.760 31.823 -0.270 0.000 0.646 1061 V HN 0.673 nan 8.190 nan 0.000 0.447 1062 T N -3.140 111.517 114.554 0.172 0.000 2.833 1062 T HA -0.199 4.149 4.350 -0.003 0.000 0.269 1062 T C 1.732 176.549 174.700 0.195 0.000 1.054 1062 T CA 1.974 64.178 62.100 0.173 0.000 1.135 1062 T CB -0.639 68.426 68.868 0.329 0.000 0.869 1062 T HN 0.470 nan 8.240 nan 0.000 0.466 1063 T N 1.858 116.537 114.554 0.208 0.000 2.812 1063 T HA 0.272 4.620 4.350 -0.003 0.000 0.264 1063 T C 0.990 175.756 174.700 0.110 0.000 1.042 1063 T CA 0.394 62.596 62.100 0.170 0.000 1.140 1063 T CB -0.350 68.612 68.868 0.157 0.000 0.870 1063 T HN 0.304 nan 8.240 nan 0.000 0.445 1069 Q N 0.329 120.137 119.800 0.014 0.000 2.500 1069 Q HA -0.066 4.272 4.340 -0.003 0.000 0.213 1069 Q C 2.127 177.801 176.000 -0.543 0.000 0.974 1069 Q CA 1.591 57.160 55.803 -0.390 0.000 0.918 1069 Q CB 0.048 28.238 28.738 -0.914 0.000 0.980 1069 Q HN 1.120 nan 8.270 nan 0.000 0.505 1070 C N -1.253 117.883 119.300 -0.274 0.000 2.430 1070 C HA -0.044 4.414 4.460 -0.003 0.000 0.288 1070 C C 1.627 176.161 174.990 -0.759 0.000 1.448 1070 C CA -0.201 58.535 59.018 -0.470 0.000 1.784 1070 C CB -1.470 25.960 27.740 -0.518 0.000 1.776 1070 C HN 0.245 nan 8.230 nan 0.000 0.547 1071 F N 2.017 121.870 119.950 -0.161 0.000 2.732 1071 F HA 0.222 4.748 4.527 -0.002 0.000 0.303 1071 F C 1.519 177.270 175.800 -0.081 0.000 1.110 1071 F CA -0.085 57.873 58.000 -0.071 0.000 1.355 1071 F CB -0.528 38.484 39.000 0.021 0.000 1.081 1071 F HN 0.038 nan 8.300 nan 0.000 0.565 1072 S N 0.848 116.543 115.700 -0.008 0.000 2.572 1072 S HA 0.102 4.571 4.470 -0.003 0.000 0.279 1072 S C 0.532 175.163 174.600 0.052 0.000 1.341 1072 S CA -0.584 57.599 58.200 -0.028 0.000 1.043 1072 S CB 0.574 63.752 63.200 -0.036 0.000 0.887 1072 S HN 0.271 nan 8.310 nan 0.000 0.516 1073 R N 2.163 122.650 120.500 -0.021 0.000 2.210 1073 R HA 0.163 4.501 4.340 -0.003 0.000 0.338 1073 R C -1.504 174.753 176.300 -0.073 0.000 1.062 1073 R CA -0.164 55.933 56.100 -0.006 0.000 0.902 1073 R CB 0.035 30.321 30.300 -0.023 0.000 1.050 1073 R HN 0.557 nan 8.270 nan 0.000 0.461 1074 Y N 6.269 126.523 120.300 -0.077 0.000 2.350 1074 Y HA 0.272 4.821 4.550 -0.001 0.000 0.340 1074 Y C -1.706 174.125 175.900 -0.114 0.000 1.006 1074 Y CA -2.278 55.762 58.100 -0.100 0.000 1.166 1074 Y CB 1.167 39.571 38.460 -0.094 0.000 1.168 1074 Y HN 0.594 nan 8.280 nan 0.000 0.502 1075 P HA -0.082 nan 4.420 nan 0.000 0.266 1075 P C 0.464 177.727 177.300 -0.062 0.000 1.193 1075 P CA 0.328 63.383 63.100 -0.075 0.000 0.770 1075 P CB 0.819 32.421 31.700 -0.164 0.000 0.836 1076 D N 1.435 121.845 120.400 0.017 0.000 2.149 1076 D HA -0.274 4.364 4.640 -0.003 0.000 0.194 1076 D C 1.524 177.840 176.300 0.027 0.000 1.001 1076 D CA 1.402 55.419 54.000 0.028 0.000 0.849 1076 D CB -0.201 40.632 40.800 0.055 0.000 0.939 1076 D HN 0.581 nan 8.370 nan 0.000 0.449 1077 H N -0.592 118.491 119.070 0.022 0.000 2.559 1077 H HA 0.010 4.564 4.556 -0.003 0.000 0.273 1077 H C 1.115 176.478 175.328 0.057 0.000 1.000 1077 H CA 0.639 56.703 56.048 0.027 0.000 1.195 1077 H CB -0.293 29.484 29.762 0.025 0.000 1.368 1077 H HN 0.338 nan 8.280 nan 0.000 0.592 1078 M N 0.397 119.793 119.600 -0.340 0.000 2.405 1078 M HA 0.143 4.621 4.480 -0.003 0.000 0.292 1078 M C 1.196 177.490 176.300 -0.010 0.000 1.111 1078 M CA -0.251 54.987 55.300 -0.102 0.000 0.979 1078 M CB 0.673 33.162 32.600 -0.185 0.000 1.426 1078 M HN -0.077 nan 8.290 nan 0.000 0.509 1079 K N 1.333 121.689 120.400 -0.075 0.000 2.209 1079 K HA -0.140 4.178 4.320 -0.003 0.000 0.204 1079 K C 1.922 178.387 176.600 -0.226 0.000 1.048 1079 K CA 1.106 57.324 56.287 -0.115 0.000 0.940 1079 K CB -0.232 32.218 32.500 -0.083 0.000 0.729 1079 K HN 0.542 nan 8.250 nan 0.000 0.451 1080 Q N 0.247 119.864 119.800 -0.304 0.000 2.515 1080 Q HA -0.129 4.209 4.340 -0.003 0.000 0.212 1080 Q C 0.418 176.113 176.000 -0.507 0.000 0.970 1080 Q CA 1.230 56.794 55.803 -0.398 0.000 0.941 1080 Q CB -0.126 28.360 28.738 -0.420 0.000 0.998 1080 Q HN 0.446 nan 8.270 nan 0.000 0.518 1081 H N 0.126 119.089 119.070 -0.179 0.000 2.594 1081 H HA 0.194 4.749 4.556 -0.001 0.000 0.279 1081 H C -0.450 174.678 175.328 -0.335 0.000 1.042 1081 H CA -0.215 55.714 56.048 -0.198 0.000 1.177 1081 H CB 0.580 30.187 29.762 -0.258 0.000 1.524 1081 H HN 0.227 nan 8.280 nan 0.000 0.537 1082 D N 1.012 121.100 120.400 -0.519 0.000 2.483 1082 D HA -0.054 4.584 4.640 -0.003 0.000 0.220 1082 D C 1.067 177.141 176.300 -0.376 0.000 1.173 1082 D CA -0.488 53.008 54.000 -0.839 0.000 0.964 1082 D CB -0.406 39.769 40.800 -1.041 0.000 1.046 1082 D HN 0.078 nan 8.370 nan 0.000 0.517 1083 F N 3.223 122.912 119.950 -0.436 0.000 2.126 1083 F HA -0.170 4.354 4.527 -0.003 0.000 0.299 1083 F C 1.210 176.783 175.800 -0.379 0.000 1.096 1083 F CA 1.481 59.220 58.000 -0.435 0.000 1.255 1083 F CB -0.245 38.400 39.000 -0.591 0.000 0.997 1083 F HN 0.237 nan 8.300 nan 0.000 0.479 1084 F N 0.984 120.792 119.950 -0.236 0.000 2.102 1084 F HA -0.160 4.366 4.527 -0.002 0.000 0.298 1084 F C 2.395 178.053 175.800 -0.236 0.000 1.105 1084 F CA 1.778 59.611 58.000 -0.279 0.000 1.239 1084 F CB -0.860 38.078 39.000 -0.102 0.000 0.991 1084 F HN -0.164 nan 8.300 nan 0.000 0.474 1085 K N 0.262 120.581 120.400 -0.135 0.000 2.148 1085 K HA -0.111 4.208 4.320 -0.003 0.000 0.204 1085 K C 2.257 178.816 176.600 -0.068 0.000 1.050 1085 K CA 1.433 57.620 56.287 -0.168 0.000 0.942 1085 K CB -0.419 31.905 32.500 -0.293 0.000 0.724 1085 K HN 0.309 nan 8.250 nan 0.000 0.446 1086 S N 0.998 116.576 115.700 -0.203 0.000 2.419 1086 S HA -0.089 4.379 4.470 -0.003 0.000 0.233 1086 S C 2.088 176.582 174.600 -0.177 0.000 1.016 1086 S CA 0.953 59.042 58.200 -0.185 0.000 0.974 1086 S CB -0.146 62.919 63.200 -0.225 0.000 0.786 1086 S HN 0.269 nan 8.310 nan 0.000 0.492 1087 A N 0.948 123.610 122.820 -0.265 0.000 2.206 1087 A HA 0.393 4.711 4.320 -0.003 0.000 0.211 1087 A C 0.971 178.568 177.584 0.022 0.000 1.158 1087 A CA 0.196 52.137 52.037 -0.161 0.000 0.761 1087 A CB -0.330 18.527 19.000 -0.238 0.000 0.801 1087 A HN 0.498 nan 8.150 nan 0.000 0.473 1088 M N -0.071 119.587 119.600 0.097 0.000 2.342 1088 M HA 0.253 4.732 4.480 -0.003 0.000 0.332 1088 M C -1.772 174.598 176.300 0.117 0.000 1.166 1088 M CA -2.459 52.965 55.300 0.206 0.000 1.086 1088 M CB 0.602 33.478 32.600 0.459 0.000 1.541 1088 M HN -0.053 nan 8.290 nan 0.000 0.462 1089 P HA 0.020 nan 4.420 nan 0.000 0.240 1089 P C 0.569 177.968 177.300 0.164 0.000 1.190 1089 P CA 0.943 64.161 63.100 0.198 0.000 0.781 1089 P CB 0.269 31.997 31.700 0.046 0.000 0.931 1090 E N 0.228 120.482 120.200 0.090 0.000 2.110 1090 E HA 0.098 4.446 4.350 -0.003 0.000 0.193 1090 E C 1.162 177.793 176.600 0.051 0.000 0.988 1090 E CA 0.903 57.340 56.400 0.063 0.000 0.804 1090 E CB -0.341 29.386 29.700 0.045 0.000 0.745 1090 E HN 0.287 nan 8.360 nan 0.000 0.458 1091 G N -0.194 108.637 108.800 0.052 0.000 2.549 1091 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.404 1091 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.404 1091 G C -1.216 173.724 174.900 0.067 0.000 1.292 1091 G CA -0.475 44.610 45.100 -0.025 0.000 0.935 1091 G HN 0.225 nan 8.290 nan 0.000 0.512 1092 Y N -3.214 117.146 120.300 0.100 0.000 2.615 1092 Y HA 0.790 5.338 4.550 -0.004 0.000 0.341 1092 Y C -0.333 175.663 175.900 0.161 0.000 1.089 1092 Y CA -1.611 56.586 58.100 0.161 0.000 1.049 1092 Y CB 1.166 39.789 38.460 0.272 0.000 1.296 1092 Y HN 0.776 nan 8.280 nan 0.000 0.470 1093 V N 2.733 122.893 119.914 0.410 0.000 2.398 1093 V HA 0.361 4.479 4.120 -0.003 0.000 0.286 1093 V C -0.522 175.800 176.094 0.380 0.000 1.026 1093 V CA -0.655 61.825 62.300 0.300 0.000 0.868 1093 V CB 1.352 33.287 31.823 0.186 0.000 0.982 1093 V HN 0.831 nan 8.190 nan 0.000 0.443 1094 Q N 3.774 123.788 119.800 0.356 0.000 2.307 1094 Q HA 0.487 4.825 4.340 -0.003 0.000 0.262 1094 Q C -0.951 175.170 176.000 0.201 0.000 0.961 1094 Q CA -0.478 55.509 55.803 0.307 0.000 0.882 1094 Q CB 1.664 30.624 28.738 0.371 0.000 1.264 1094 Q HN 0.794 nan 8.270 nan 0.000 0.446 1095 E N 3.365 123.661 120.200 0.161 0.000 2.222 1095 E HA 0.522 4.870 4.350 -0.003 0.000 0.267 1095 E C -1.026 175.644 176.600 0.117 0.000 0.884 1095 E CA -0.687 55.785 56.400 0.119 0.000 0.764 1095 E CB 2.098 31.853 29.700 0.091 0.000 1.169 1095 E HN 0.402 nan 8.360 nan 0.000 0.413 1096 R N 1.078 121.635 120.500 0.096 0.000 2.771 1096 R HA 0.517 4.856 4.340 -0.003 0.000 0.274 1096 R C -1.068 175.237 176.300 0.009 0.000 0.987 1096 R CA -0.822 55.322 56.100 0.074 0.000 0.908 1096 R CB 2.461 32.815 30.300 0.090 0.000 1.213 1096 R HN 0.406 nan 8.270 nan 0.000 0.468 1097 T N 2.658 117.190 114.554 -0.037 0.000 2.792 1097 T HA 0.526 4.874 4.350 -0.003 0.000 0.280 1097 T C -0.071 174.430 174.700 -0.332 0.000 0.990 1097 T CA -0.503 61.469 62.100 -0.213 0.000 0.960 1097 T CB 1.020 69.707 68.868 -0.302 0.000 0.939 1097 T HN 0.319 nan 8.240 nan 0.000 0.439 1098 I N 3.394 123.680 120.570 -0.475 0.000 2.382 1098 I HA 0.389 4.557 4.170 -0.003 0.000 0.285 1098 I C -0.929 174.785 176.117 -0.672 0.000 1.007 1098 I CA -0.748 60.149 61.300 -0.671 0.000 1.142 1098 I CB 1.067 38.605 38.000 -0.770 0.000 1.289 1098 I HN 0.552 nan 8.210 nan 0.000 0.453 1099 F N 5.989 125.721 119.950 -0.364 0.000 2.371 1099 F HA 0.385 4.910 4.527 -0.003 0.000 0.363 1099 F C -0.015 175.573 175.800 -0.352 0.000 1.122 1099 F CA -0.426 57.432 58.000 -0.237 0.000 1.129 1099 F CB 0.463 39.404 39.000 -0.098 0.000 1.173 1099 F HN 0.246 nan 8.300 nan 0.000 0.489 1100 F N 3.249 123.171 119.950 -0.047 0.000 2.444 1100 F HA 0.199 4.725 4.527 -0.003 0.000 0.360 1100 F C 0.765 176.557 175.800 -0.013 0.000 1.106 1100 F CA -0.749 57.231 58.000 -0.033 0.000 1.170 1100 F CB 0.620 39.595 39.000 -0.041 0.000 1.113 1100 F HN 0.340 nan 8.300 nan 0.000 0.521 1101 K N 4.154 124.633 120.400 0.132 0.000 2.472 1101 K HA -0.081 4.237 4.320 -0.003 0.000 0.280 1101 K C 0.145 176.787 176.600 0.070 0.000 1.028 1101 K CA 0.345 56.675 56.287 0.072 0.000 1.045 1101 K CB 0.163 32.690 32.500 0.045 0.000 0.902 1101 K HN 0.723 nan 8.250 nan 0.000 0.478 1102 D N 1.911 122.331 120.400 0.033 0.000 2.945 1102 D HA -0.213 4.425 4.640 -0.003 0.000 0.225 1102 D C -0.390 175.917 176.300 0.011 0.000 1.158 1102 D CA 1.331 55.341 54.000 0.017 0.000 0.805 1102 D CB -0.462 40.351 40.800 0.021 0.000 1.098 1102 D HN 0.707 nan 8.370 nan 0.000 0.426 1103 D N -2.011 118.386 120.400 -0.006 0.000 3.236 1103 D HA 0.526 5.164 4.640 -0.003 0.000 0.325 1103 D C 0.586 176.710 176.300 -0.293 0.000 1.352 1103 D CA 0.302 54.249 54.000 -0.089 0.000 0.979 1103 D CB 0.514 41.317 40.800 0.005 0.000 1.410 1103 D HN 0.013 nan 8.370 nan 0.000 0.588 1104 G N -0.730 107.533 108.800 -0.896 0.000 2.535 1104 G HA2 0.488 4.446 3.960 -0.003 0.000 0.282 1104 G HA3 0.488 4.446 3.960 -0.003 0.000 0.282 1104 G C -0.437 173.957 174.900 -0.844 0.000 1.350 1104 G CA -0.254 44.033 45.100 -1.355 0.000 1.039 1104 G HN 0.644 nan 8.290 nan 0.000 0.509 1105 N N -2.674 115.719 118.700 -0.510 0.000 2.240 1105 N HA 0.480 5.218 4.740 -0.003 0.000 0.302 1105 N C -1.751 173.941 175.510 0.303 0.000 1.106 1105 N CA -0.818 52.170 53.050 -0.103 0.000 0.778 1105 N CB 1.654 39.959 38.487 -0.304 0.000 1.431 1105 N HN 0.315 nan 8.380 nan 0.000 0.479 1106 Y N 0.213 120.646 120.300 0.222 0.000 2.342 1106 Y HA 0.484 5.033 4.550 -0.003 0.000 0.334 1106 Y C 0.041 175.926 175.900 -0.026 0.000 1.067 1106 Y CA -1.029 57.173 58.100 0.170 0.000 1.128 1106 Y CB 1.483 40.077 38.460 0.223 0.000 1.200 1106 Y HN 0.433 nan 8.280 nan 0.000 0.464 1107 K N 1.835 122.324 120.400 0.149 0.000 2.323 1107 K HA 0.581 4.900 4.320 -0.003 0.000 0.259 1107 K C -0.620 176.012 176.600 0.053 0.000 0.947 1107 K CA -0.690 55.625 56.287 0.047 0.000 0.819 1107 K CB 1.763 34.270 32.500 0.011 0.000 1.109 1107 K HN 0.759 nan 8.250 nan 0.000 0.429 1108 T N -0.115 114.471 114.554 0.055 0.000 2.893 1108 T HA 0.547 4.896 4.350 -0.003 0.000 0.291 1108 T C -0.693 174.045 174.700 0.062 0.000 1.028 1108 T CA -1.034 61.099 62.100 0.054 0.000 0.995 1108 T CB 1.937 70.854 68.868 0.082 0.000 1.051 1108 T HN 0.560 nan 8.240 nan 0.000 0.470 1109 R N 0.936 121.469 120.500 0.055 0.000 2.538 1109 R HA 0.710 5.048 4.340 -0.003 0.000 0.292 1109 R C -1.619 174.725 176.300 0.074 0.000 1.008 1109 R CA -0.649 55.493 56.100 0.070 0.000 0.896 1109 R CB 1.627 31.959 30.300 0.052 0.000 1.187 1109 R HN 1.014 nan 8.270 nan 0.000 0.440 1110 A N 3.802 126.686 122.820 0.106 0.000 2.356 1110 A HA 0.454 4.772 4.320 -0.003 0.000 0.310 1110 A C -1.147 176.497 177.584 0.099 0.000 1.075 1110 A CA -0.721 51.378 52.037 0.103 0.000 0.746 1110 A CB 1.544 20.626 19.000 0.137 0.000 1.221 1110 A HN 0.774 nan 8.150 nan 0.000 0.443 1111 E N 1.366 121.596 120.200 0.050 0.000 2.133 1111 E HA 0.484 4.832 4.350 -0.003 0.000 0.274 1111 E C -1.242 175.320 176.600 -0.063 0.000 0.930 1111 E CA -0.575 55.831 56.400 0.010 0.000 0.770 1111 E CB 2.092 31.800 29.700 0.014 0.000 1.104 1111 E HN 0.372 nan 8.360 nan 0.000 0.403 1112 V N 4.829 124.620 119.914 -0.205 0.000 2.378 1112 V HA 0.423 4.542 4.120 -0.003 0.000 0.288 1112 V C -0.146 175.738 176.094 -0.350 0.000 1.016 1112 V CA -0.556 61.545 62.300 -0.331 0.000 0.840 1112 V CB 0.945 32.402 31.823 -0.610 0.000 0.994 1112 V HN 0.669 nan 8.190 nan 0.000 0.431 1113 K N 3.363 123.625 120.400 -0.230 0.000 2.607 1113 K HA 0.577 4.895 4.320 -0.003 0.000 0.287 1113 K C -1.582 174.913 176.600 -0.176 0.000 0.996 1113 K CA -0.920 55.277 56.287 -0.151 0.000 0.876 1113 K CB 1.509 33.981 32.500 -0.046 0.000 1.496 1113 K HN 0.215 nan 8.250 nan 0.000 0.415 1114 F N 1.490 121.425 119.950 -0.025 0.000 2.412 1114 F HA 0.203 4.729 4.527 -0.003 0.000 0.348 1114 F C 0.415 176.206 175.800 -0.015 0.000 1.102 1114 F CA 0.082 58.068 58.000 -0.024 0.000 1.196 1114 F CB 1.051 40.020 39.000 -0.052 0.000 1.144 1114 F HN 0.314 nan 8.300 nan 0.000 0.541 1115 E N 3.237 123.541 120.200 0.172 0.000 2.256 1115 E HA 0.349 4.697 4.350 -0.003 0.000 0.243 1115 E C 0.710 177.386 176.600 0.126 0.000 0.925 1115 E CA -0.028 56.439 56.400 0.112 0.000 0.748 1115 E CB 1.004 30.740 29.700 0.060 0.000 1.206 1115 E HN 0.834 nan 8.360 nan 0.000 0.428 1116 G N 4.476 113.341 108.800 0.109 0.000 2.583 1116 G HA2 -0.370 3.589 3.960 -0.003 0.000 0.292 1116 G HA3 -0.370 3.589 3.960 -0.003 0.000 0.292 1116 G C 0.621 175.585 174.900 0.106 0.000 1.203 1116 G CA 0.374 45.515 45.100 0.067 0.000 0.987 1116 G HN 0.490 nan 8.290 nan 0.000 0.554 1117 D N 1.157 121.606 120.400 0.081 0.000 2.348 1117 D HA 0.140 4.778 4.640 -0.003 0.000 0.216 1117 D C 1.337 177.783 176.300 0.244 0.000 0.970 1117 D CA 1.413 55.473 54.000 0.100 0.000 0.889 1117 D CB -0.161 40.666 40.800 0.045 0.000 0.912 1117 D HN 0.356 nan 8.370 nan 0.000 0.524 1118 T N 1.815 116.501 114.554 0.220 0.000 2.767 1118 T HA 0.203 4.551 4.350 -0.003 0.000 0.288 1118 T C 0.063 174.807 174.700 0.074 0.000 0.963 1118 T CA -0.644 61.545 62.100 0.148 0.000 1.019 1118 T CB 1.731 70.641 68.868 0.071 0.000 0.923 1118 T HN -0.092 nan 8.240 nan 0.000 0.468 1119 L N 5.778 126.950 121.223 -0.085 0.000 2.281 1119 L HA 0.477 4.815 4.340 -0.003 0.000 0.285 1119 L C -0.817 175.972 176.870 -0.136 0.000 1.074 1119 L CA -0.138 54.458 54.840 -0.408 0.000 0.817 1119 L CB 0.459 42.331 42.059 -0.313 0.000 1.168 1119 L HN 0.383 nan 8.230 nan 0.000 0.434 1120 V N 5.429 125.254 119.914 -0.149 0.000 2.513 1120 V HA 0.410 4.528 4.120 -0.003 0.000 0.299 1120 V C -0.095 175.973 176.094 -0.044 0.000 1.035 1120 V CA -0.862 61.407 62.300 -0.051 0.000 0.889 1120 V CB 1.915 33.720 31.823 -0.029 0.000 0.988 1120 V HN 0.784 nan 8.190 nan 0.000 0.440 1121 N N 3.971 122.680 118.700 0.016 0.000 2.483 1121 N HA 0.416 5.154 4.740 -0.003 0.000 0.267 1121 N C -0.725 174.816 175.510 0.052 0.000 0.998 1121 N CA -0.556 52.515 53.050 0.036 0.000 0.918 1121 N CB 1.157 39.700 38.487 0.093 0.000 1.215 1121 N HN 0.594 nan 8.380 nan 0.000 0.500 1122 R N 3.308 123.827 120.500 0.033 0.000 2.295 1122 R HA 0.588 4.927 4.340 -0.003 0.000 0.324 1122 R C -0.404 175.919 176.300 0.037 0.000 0.968 1122 R CA -0.467 55.654 56.100 0.034 0.000 0.837 1122 R CB 1.292 31.604 30.300 0.020 0.000 1.133 1122 R HN 0.503 nan 8.270 nan 0.000 0.450 1123 I N 2.039 122.629 120.570 0.034 0.000 2.608 1123 I HA 0.259 4.427 4.170 -0.003 0.000 0.295 1123 I C -0.231 175.879 176.117 -0.012 0.000 1.049 1123 I CA -0.836 60.480 61.300 0.028 0.000 1.063 1123 I CB 2.335 40.361 38.000 0.043 0.000 1.248 1123 I HN 0.595 nan 8.210 nan 0.000 0.424 1124 E N 6.749 126.938 120.200 -0.018 0.000 2.187 1124 E HA 0.693 5.042 4.350 -0.003 0.000 0.268 1124 E C -1.504 175.057 176.600 -0.065 0.000 0.896 1124 E CA -0.857 55.509 56.400 -0.057 0.000 0.766 1124 E CB 3.068 32.744 29.700 -0.041 0.000 1.142 1124 E HN 0.541 nan 8.360 nan 0.000 0.408 1125 L N 2.367 123.512 121.223 -0.131 0.000 2.385 1125 L HA 0.588 4.926 4.340 -0.003 0.000 0.273 1125 L C -1.490 175.290 176.870 -0.150 0.000 0.990 1125 L CA -0.865 53.890 54.840 -0.142 0.000 0.821 1125 L CB 1.735 43.664 42.059 -0.216 0.000 1.279 1125 L HN 0.519 nan 8.230 nan 0.000 0.412 1126 K N 3.302 123.664 120.400 -0.063 0.000 2.463 1126 K HA 0.739 5.057 4.320 -0.003 0.000 0.255 1126 K C -0.762 175.903 176.600 0.108 0.000 0.942 1126 K CA -0.326 55.958 56.287 -0.006 0.000 0.814 1126 K CB 2.009 34.516 32.500 0.011 0.000 1.122 1126 K HN 0.656 nan 8.250 nan 0.000 0.425 1127 G N 4.686 113.591 108.800 0.174 0.000 2.470 1127 G HA2 0.684 4.642 3.960 -0.003 0.000 0.320 1127 G HA3 0.684 4.642 3.960 -0.003 0.000 0.320 1127 G C -0.771 174.378 174.900 0.414 0.000 1.245 1127 G CA -0.776 44.610 45.100 0.477 0.000 0.935 1127 G HN 0.717 nan 8.290 nan 0.000 0.476 1128 I N -1.338 119.468 120.570 0.394 0.000 3.074 1128 I HA 0.709 4.877 4.170 -0.003 0.000 0.310 1128 I C -0.437 175.729 176.117 0.083 0.000 1.153 1128 I CA -1.037 60.403 61.300 0.235 0.000 0.993 1128 I CB 2.685 40.751 38.000 0.111 0.000 1.237 1128 I HN 0.445 nan 8.210 nan 0.000 0.443 1129 D N 0.772 121.206 120.400 0.057 0.000 3.090 1129 D HA -0.180 4.458 4.640 -0.003 0.000 0.215 1129 D C -0.571 175.639 176.300 -0.151 0.000 1.140 1129 D CA 1.100 55.065 54.000 -0.059 0.000 0.937 1129 D CB -1.312 39.422 40.800 -0.110 0.000 1.108 1129 D HN 0.445 nan 8.370 nan 0.000 0.420 1130 F N 0.922 120.888 119.950 0.028 0.000 2.382 1130 F HA 0.263 4.788 4.527 -0.003 0.000 0.331 1130 F C 1.602 177.399 175.800 -0.005 0.000 1.121 1130 F CA -0.094 57.901 58.000 -0.008 0.000 1.183 1130 F CB 0.678 39.656 39.000 -0.037 0.000 1.207 1130 F HN -0.418 nan 8.300 nan 0.000 0.555 1131 K N 2.105 122.599 120.400 0.158 0.000 2.297 1131 K HA 0.061 4.380 4.320 -0.003 0.000 0.286 1131 K C 0.782 177.430 176.600 0.082 0.000 1.053 1131 K CA -0.403 55.937 56.287 0.088 0.000 0.940 1131 K CB 0.928 33.457 32.500 0.049 0.000 1.019 1131 K HN 0.536 nan 8.250 nan 0.000 0.475 1132 E N 1.838 122.079 120.200 0.068 0.000 2.204 1132 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 1132 E C 0.540 177.145 176.600 0.008 0.000 0.990 1132 E CA 1.306 57.736 56.400 0.049 0.000 0.821 1132 E CB 0.138 29.878 29.700 0.068 0.000 0.750 1132 E HN 0.645 nan 8.360 nan 0.000 0.477 1133 D N -0.996 119.413 120.400 0.014 0.000 2.463 1133 D HA 0.115 4.754 4.640 -0.003 0.000 0.224 1133 D C 0.837 177.137 176.300 -0.001 0.000 1.174 1133 D CA -0.182 53.820 54.000 0.004 0.000 0.829 1133 D CB -0.302 40.505 40.800 0.012 0.000 0.993 1133 D HN -0.052 nan 8.370 nan 0.000 0.497 1134 G N 0.172 108.971 108.800 -0.002 0.000 2.535 1134 G HA2 0.044 4.002 3.960 -0.003 0.000 0.282 1134 G HA3 0.044 4.002 3.960 -0.003 0.000 0.282 1134 G C 0.900 175.781 174.900 -0.032 0.000 1.350 1134 G CA -0.572 44.529 45.100 0.000 0.000 1.039 1134 G HN -0.020 nan 8.290 nan 0.000 0.509 1135 N N -0.898 117.787 118.700 -0.025 0.000 2.309 1135 N HA -0.083 4.655 4.740 -0.003 0.000 0.182 1135 N C 1.980 177.405 175.510 -0.142 0.000 1.018 1135 N CA 0.741 53.762 53.050 -0.048 0.000 0.876 1135 N CB -0.043 38.440 38.487 -0.006 0.000 0.972 1135 N HN 0.349 nan 8.380 nan 0.000 0.434 1136 I N 0.510 120.958 120.570 -0.204 0.000 2.405 1136 I HA -0.041 4.127 4.170 -0.003 0.000 0.236 1136 I C 2.128 177.940 176.117 -0.508 0.000 1.071 1136 I CA 0.527 61.587 61.300 -0.401 0.000 1.398 1136 I CB -0.430 37.242 38.000 -0.546 0.000 1.162 1136 I HN -0.059 nan 8.210 nan 0.000 0.432 1137 L N 0.295 121.280 121.223 -0.397 0.000 2.275 1137 L HA -0.046 4.292 4.340 -0.003 0.000 0.215 1137 L C 2.099 178.776 176.870 -0.322 0.000 1.119 1137 L CA 1.100 55.688 54.840 -0.420 0.000 0.790 1137 L CB -0.822 41.086 42.059 -0.252 0.000 0.919 1137 L HN 0.413 nan 8.230 nan 0.000 0.443 1138 G N -2.827 105.854 108.800 -0.199 0.000 2.985 1138 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.209 1138 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.209 1138 G C 0.273 175.179 174.900 0.009 0.000 1.165 1138 G CA -0.284 44.777 45.100 -0.065 0.000 0.776 1138 G HN 0.533 nan 8.290 nan 0.000 0.541 1139 H N -0.218 118.783 119.070 -0.114 0.000 2.672 1139 H HA -0.113 4.441 4.556 -0.003 0.000 0.325 1139 H C 0.556 175.855 175.328 -0.049 0.000 1.158 1139 H CA 1.257 57.248 56.048 -0.096 0.000 1.134 1139 H CB -1.136 28.567 29.762 -0.098 0.000 1.553 1139 H HN 0.495 nan 8.280 nan 0.000 0.419 1140 K N 0.694 121.108 120.400 0.022 0.000 2.399 1140 K HA 0.293 4.612 4.320 -0.003 0.000 0.204 1140 K C 0.704 177.328 176.600 0.041 0.000 1.023 1140 K CA -0.039 56.268 56.287 0.033 0.000 1.127 1140 K CB 1.188 33.698 32.500 0.018 0.000 0.856 1140 K HN 0.157 nan 8.250 nan 0.000 0.514 1141 L N 1.948 123.195 121.223 0.040 0.000 2.307 1141 L HA 0.248 4.586 4.340 -0.003 0.000 0.282 1141 L C 0.341 177.277 176.870 0.111 0.000 1.051 1141 L CA -0.639 54.237 54.840 0.059 0.000 0.804 1141 L CB 1.180 43.243 42.059 0.005 0.000 1.197 1141 L HN 0.092 nan 8.230 nan 0.000 0.431 1142 E N 1.078 121.351 120.200 0.121 0.000 2.404 1142 E HA -0.048 4.300 4.350 -0.003 0.000 0.261 1142 E C -0.998 175.730 176.600 0.213 0.000 1.074 1142 E CA -0.131 56.359 56.400 0.151 0.000 0.917 1142 E CB 0.717 30.488 29.700 0.118 0.000 0.965 1142 E HN 0.336 nan 8.360 nan 0.000 0.433 1143 Y N 4.548 124.909 120.300 0.102 0.000 2.636 1143 Y HA 0.085 4.634 4.550 -0.003 0.000 0.334 1143 Y C -0.769 175.209 175.900 0.130 0.000 1.286 1143 Y CA -0.263 57.910 58.100 0.121 0.000 1.688 1143 Y CB -0.830 37.681 38.460 0.086 0.000 1.662 1143 Y HN 0.491 nan 8.280 nan 0.000 0.465 1144 N N 1.011 119.716 118.700 0.008 0.000 3.277 1144 N HA 0.389 5.128 4.740 -0.003 0.000 0.278 1144 N C -2.355 173.254 175.510 0.166 0.000 1.544 1144 N CA -1.032 52.037 53.050 0.033 0.000 0.869 1144 N CB 1.299 39.829 38.487 0.072 0.000 1.584 1144 N HN 0.128 nan 8.380 nan 0.000 0.564 1145 Y N -0.842 119.468 120.300 0.018 0.000 2.480 1145 Y HA 0.448 4.997 4.550 -0.003 0.000 0.329 1145 Y C -1.404 174.520 175.900 0.040 0.000 1.127 1145 Y CA -0.737 57.405 58.100 0.069 0.000 1.037 1145 Y CB 1.742 40.240 38.460 0.063 0.000 1.320 1145 Y HN 0.587 nan 8.280 nan 0.000 0.446 1146 N N 1.479 120.128 118.700 -0.084 0.000 2.482 1146 N HA 0.386 5.124 4.740 -0.003 0.000 0.279 1146 N C -0.936 174.437 175.510 -0.228 0.000 1.182 1146 N CA -0.471 52.473 53.050 -0.177 0.000 0.969 1146 N CB 1.626 39.906 38.487 -0.344 0.000 1.201 1146 N HN 0.480 nan 8.380 nan 0.000 0.523 1147 S N 0.085 115.626 115.700 -0.265 0.000 2.565 1147 S HA 0.317 4.786 4.470 -0.003 0.000 0.274 1147 S C -0.570 173.745 174.600 -0.474 0.000 1.309 1147 S CA -0.252 57.843 58.200 -0.175 0.000 1.043 1147 S CB 0.202 63.371 63.200 -0.053 0.000 0.939 1147 S HN 0.471 nan 8.310 nan 0.000 0.504 1148 H N 0.216 119.319 119.070 0.056 0.000 2.980 1148 H HA 0.402 4.957 4.556 -0.003 0.000 0.367 1148 H C -0.772 174.528 175.328 -0.047 0.000 1.206 1148 H CA -0.787 55.248 56.048 -0.022 0.000 1.126 1148 H CB 1.230 30.944 29.762 -0.079 0.000 1.838 1148 H HN 0.562 nan 8.280 nan 0.000 0.552 1149 N N 0.291 118.985 118.700 -0.011 0.000 2.443 1149 N HA 0.472 5.211 4.740 -0.003 0.000 0.295 1149 N C -1.315 173.903 175.510 -0.487 0.000 1.076 1149 N CA -0.650 52.245 53.050 -0.258 0.000 0.919 1149 N CB 2.111 40.237 38.487 -0.602 0.000 1.176 1149 N HN 0.046 nan 8.380 nan 0.000 0.487 1150 V N 3.101 122.725 119.914 -0.483 0.000 2.378 1150 V HA 0.257 4.376 4.120 -0.003 0.000 0.288 1150 V C -1.063 174.826 176.094 -0.342 0.000 1.016 1150 V CA -0.625 61.389 62.300 -0.476 0.000 0.840 1150 V CB 0.150 31.650 31.823 -0.540 0.000 0.994 1150 V HN 0.590 nan 8.190 nan 0.000 0.431 1151 Y N 5.268 125.625 120.300 0.095 0.000 2.341 1151 Y HA 0.611 5.159 4.550 -0.003 0.000 0.340 1151 Y C 0.318 176.231 175.900 0.022 0.000 0.997 1151 Y CA -0.437 57.701 58.100 0.063 0.000 1.149 1151 Y CB 1.170 39.659 38.460 0.048 0.000 1.171 1151 Y HN 0.434 nan 8.280 nan 0.000 0.494 1152 I N 5.861 126.443 120.570 0.021 0.000 2.433 1152 I HA 0.501 4.669 4.170 -0.003 0.000 0.292 1152 I C -0.362 175.729 176.117 -0.044 0.000 1.001 1152 I CA -0.816 60.439 61.300 -0.075 0.000 1.119 1152 I CB 1.461 39.281 38.000 -0.301 0.000 1.289 1152 I HN 0.611 nan 8.210 nan 0.000 0.438 1153 M N 4.080 123.678 119.600 -0.003 0.000 2.631 1153 M HA 0.828 5.306 4.480 -0.003 0.000 0.288 1153 M C -0.927 175.360 176.300 -0.023 0.000 1.260 1153 M CA -0.864 54.446 55.300 0.016 0.000 0.842 1153 M CB 2.079 34.697 32.600 0.031 0.000 1.743 1153 M HN 0.463 nan 8.290 nan 0.000 0.461 1154 A N 0.821 123.638 122.820 -0.005 0.000 2.407 1154 A HA 0.383 4.702 4.320 -0.003 0.000 0.248 1154 A C -0.702 176.852 177.584 -0.049 0.000 1.082 1154 A CA 0.058 52.072 52.037 -0.039 0.000 0.785 1154 A CB 0.033 19.036 19.000 0.004 0.000 1.020 1154 A HN 0.810 nan 8.150 nan 0.000 0.489 1155 D N 1.054 121.404 120.400 -0.083 0.000 2.412 1155 D HA 0.265 4.903 4.640 -0.003 0.000 0.276 1155 D C 0.726 176.999 176.300 -0.045 0.000 1.196 1155 D CA -0.282 53.682 54.000 -0.060 0.000 0.905 1155 D CB 0.384 41.135 40.800 -0.081 0.000 1.081 1155 D HN 0.514 nan 8.370 nan 0.000 0.502 1156 K N 0.591 120.979 120.400 -0.020 0.000 2.209 1156 K HA -0.114 4.205 4.320 -0.003 0.000 0.204 1156 K C 1.703 178.303 176.600 0.000 0.000 1.048 1156 K CA 0.971 57.256 56.287 -0.005 0.000 0.940 1156 K CB 0.328 32.831 32.500 0.005 0.000 0.729 1156 K HN 0.464 nan 8.250 nan 0.000 0.451 1157 Q N 0.477 120.275 119.800 -0.002 0.000 2.170 1157 Q HA -0.107 4.231 4.340 -0.003 0.000 0.203 1157 Q C 1.248 177.252 176.000 0.006 0.000 0.976 1157 Q CA 0.988 56.792 55.803 0.003 0.000 0.858 1157 Q CB 0.110 28.849 28.738 0.002 0.000 0.907 1157 Q HN 0.144 nan 8.270 nan 0.000 0.433 1158 K N 0.440 120.839 120.400 -0.001 0.000 2.372 1158 K HA 0.052 4.371 4.320 -0.003 0.000 0.200 1158 K C 0.025 176.637 176.600 0.019 0.000 1.022 1158 K CA -0.211 56.080 56.287 0.007 0.000 1.125 1158 K CB 0.309 32.806 32.500 -0.005 0.000 0.855 1158 K HN 0.098 nan 8.250 nan 0.000 0.524 1159 N N 0.977 119.687 118.700 0.017 0.000 2.727 1159 N HA -0.187 4.551 4.740 -0.003 0.000 0.249 1159 N C -0.235 175.308 175.510 0.056 0.000 1.048 1159 N CA 1.063 54.141 53.050 0.046 0.000 0.714 1159 N CB -0.857 37.675 38.487 0.073 0.000 0.959 1159 N HN 0.490 nan 8.380 nan 0.000 0.544 1160 G N -1.130 107.616 108.800 -0.091 0.000 2.896 1160 G HA2 0.720 4.679 3.960 -0.003 0.000 0.247 1160 G HA3 0.720 4.679 3.960 -0.003 0.000 0.247 1160 G C -0.680 173.899 174.900 -0.535 0.000 1.187 1160 G CA -0.253 44.605 45.100 -0.404 0.000 0.837 1160 G HN 0.584 nan 8.290 nan 0.000 0.559 1161 I N -2.641 117.531 120.570 -0.664 0.000 2.969 1161 I HA 0.777 4.946 4.170 -0.003 0.000 0.307 1161 I C -1.237 174.739 176.117 -0.235 0.000 1.149 1161 I CA -1.167 59.861 61.300 -0.453 0.000 1.008 1161 I CB 2.657 40.293 38.000 -0.606 0.000 1.232 1161 I HN 0.200 nan 8.210 nan 0.000 0.435 1162 K N 2.842 123.174 120.400 -0.113 0.000 2.316 1162 K HA 0.811 5.129 4.320 -0.003 0.000 0.251 1162 K C -1.539 175.083 176.600 0.038 0.000 0.934 1162 K CA -0.882 55.397 56.287 -0.014 0.000 0.802 1162 K CB 3.053 35.562 32.500 0.016 0.000 1.171 1162 K HN 0.495 nan 8.250 nan 0.000 0.426 1163 V N 2.055 122.031 119.914 0.103 0.000 2.841 1163 V HA 0.391 4.509 4.120 -0.003 0.000 0.310 1163 V C -1.119 175.089 176.094 0.189 0.000 1.090 1163 V CA -1.053 61.350 62.300 0.172 0.000 0.930 1163 V CB 2.007 33.968 31.823 0.231 0.000 1.014 1163 V HN 1.045 nan 8.190 nan 0.000 0.425 1164 N N 2.543 121.378 118.700 0.225 0.000 2.396 1164 N HA 0.878 5.616 4.740 -0.003 0.000 0.275 1164 N C -1.023 174.658 175.510 0.285 0.000 1.218 1164 N CA -0.761 52.330 53.050 0.068 0.000 0.812 1164 N CB 2.666 41.102 38.487 -0.085 0.000 1.592 1164 N HN 0.633 nan 8.380 nan 0.000 0.480 1165 F N -2.917 116.977 119.950 -0.094 0.000 2.842 1165 F HA 0.591 5.116 4.527 -0.003 0.000 0.319 1165 F C -1.860 173.843 175.800 -0.162 0.000 1.159 1165 F CA -1.204 56.753 58.000 -0.071 0.000 0.902 1165 F CB 1.387 40.295 39.000 -0.153 0.000 1.311 1165 F HN 0.359 nan 8.300 nan 0.000 0.453 1166 K N 2.321 122.726 120.400 0.010 0.000 2.376 1166 K HA 0.628 4.946 4.320 -0.003 0.000 0.257 1166 K C -1.422 175.049 176.600 -0.215 0.000 0.939 1166 K CA -0.793 55.423 56.287 -0.118 0.000 0.809 1166 K CB 2.347 34.813 32.500 -0.055 0.000 1.121 1166 K HN 0.430 nan 8.250 nan 0.000 0.425 1167 I N 3.035 123.391 120.570 -0.357 0.000 2.392 1167 I HA 0.321 4.489 4.170 -0.003 0.000 0.295 1167 I C -0.129 175.743 176.117 -0.408 0.000 0.985 1167 I CA -0.881 60.012 61.300 -0.678 0.000 1.221 1167 I CB 1.380 38.986 38.000 -0.658 0.000 1.366 1167 I HN 0.447 nan 8.210 nan 0.000 0.467 1168 R N 4.942 125.310 120.500 -0.219 0.000 2.288 1168 R HA 0.376 4.714 4.340 -0.003 0.000 0.326 1168 R C -0.532 175.642 176.300 -0.211 0.000 0.959 1168 R CA -0.496 55.534 56.100 -0.116 0.000 0.834 1168 R CB 0.522 30.834 30.300 0.020 0.000 1.157 1168 R HN 0.379 nan 8.270 nan 0.000 0.470 1169 H N 1.928 120.991 119.070 -0.012 0.000 2.517 1169 H HA 0.241 4.795 4.556 -0.003 0.000 0.317 1169 H C -0.195 175.140 175.328 0.012 0.000 1.080 1169 H CA -0.707 55.329 56.048 -0.019 0.000 1.301 1169 H CB 1.036 30.831 29.762 0.056 0.000 1.425 1169 H HN 0.356 nan 8.280 nan 0.000 0.471 1170 N N 3.071 121.843 118.700 0.120 0.000 2.468 1170 N HA 0.070 4.809 4.740 -0.003 0.000 0.265 1170 N C 0.330 175.899 175.510 0.099 0.000 1.199 1170 N CA 0.086 53.188 53.050 0.087 0.000 0.928 1170 N CB 0.737 39.263 38.487 0.065 0.000 1.059 1170 N HN 0.445 nan 8.380 nan 0.000 0.467 1171 I N 1.153 121.770 120.570 0.079 0.000 2.577 1171 I HA 0.055 4.224 4.170 -0.003 0.000 0.300 1171 I C 1.872 178.024 176.117 0.058 0.000 0.990 1171 I CA -0.533 60.808 61.300 0.068 0.000 1.283 1171 I CB 1.140 39.175 38.000 0.058 0.000 1.411 1171 I HN 0.628 nan 8.210 nan 0.000 0.515 1172 E N 2.761 122.993 120.200 0.054 0.000 2.333 1172 E HA -0.252 4.097 4.350 -0.003 0.000 0.198 1172 E C 0.557 177.181 176.600 0.040 0.000 1.007 1172 E CA 1.362 57.792 56.400 0.050 0.000 0.845 1172 E CB -0.193 29.535 29.700 0.048 0.000 0.766 1172 E HN 0.784 nan 8.360 nan 0.000 0.507 1173 D N -0.405 120.017 120.400 0.036 0.000 2.328 1173 D HA 0.099 4.737 4.640 -0.003 0.000 0.221 1173 D C 1.319 177.636 176.300 0.028 0.000 1.072 1173 D CA 0.542 54.560 54.000 0.029 0.000 0.850 1173 D CB 0.461 41.276 40.800 0.026 0.000 0.922 1173 D HN 0.351 nan 8.370 nan 0.000 0.516 1174 G N -0.689 108.130 108.800 0.033 0.000 2.194 1174 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.236 1174 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.236 1174 G C 0.465 175.383 174.900 0.029 0.000 0.987 1174 G CA 0.315 45.433 45.100 0.029 0.000 0.635 1174 G HN 0.596 nan 8.290 nan 0.000 0.520 1175 S N -1.280 114.440 115.700 0.033 0.000 2.632 1175 S HA 0.733 5.201 4.470 -0.003 0.000 0.267 1175 S C 0.296 174.922 174.600 0.043 0.000 1.193 1175 S CA 0.346 58.566 58.200 0.033 0.000 1.003 1175 S CB 1.283 64.503 63.200 0.032 0.000 1.073 1175 S HN 0.970 nan 8.310 nan 0.000 0.553 1176 V N 2.255 122.196 119.914 0.045 0.000 2.588 1176 V HA 0.464 4.582 4.120 -0.003 0.000 0.304 1176 V C -0.879 175.259 176.094 0.074 0.000 1.042 1176 V CA -0.718 61.615 62.300 0.055 0.000 0.877 1176 V CB 1.558 33.403 31.823 0.036 0.000 0.996 1176 V HN 0.804 nan 8.190 nan 0.000 0.425 1177 Q N 3.629 123.500 119.800 0.117 0.000 2.400 1177 Q HA 0.525 4.864 4.340 -0.003 0.000 0.255 1177 Q C -1.071 175.031 176.000 0.170 0.000 1.008 1177 Q CA -0.311 55.591 55.803 0.165 0.000 0.841 1177 Q CB 1.342 30.214 28.738 0.223 0.000 1.220 1177 Q HN 0.706 nan 8.270 nan 0.000 0.474 1178 L N 3.180 124.463 121.223 0.100 0.000 2.397 1178 L HA 0.693 5.032 4.340 -0.003 0.000 0.271 1178 L C -0.935 175.937 176.870 0.004 0.000 1.148 1178 L CA 0.326 55.181 54.840 0.024 0.000 0.825 1178 L CB 1.030 43.089 42.059 0.000 0.000 1.117 1178 L HN 0.724 nan 8.230 nan 0.000 0.456 1179 A N 4.632 127.377 122.820 -0.126 0.000 2.466 1179 A HA 0.420 4.738 4.320 -0.003 0.000 0.291 1179 A C -1.009 176.431 177.584 -0.241 0.000 1.234 1179 A CA -0.720 51.102 52.037 -0.358 0.000 0.752 1179 A CB 0.138 18.843 19.000 -0.492 0.000 1.153 1179 A HN 0.720 nan 8.150 nan 0.000 0.458 1180 D N 2.088 122.353 120.400 -0.224 0.000 2.295 1180 D HA 0.276 4.914 4.640 -0.003 0.000 0.248 1180 D C -0.714 175.385 176.300 -0.335 0.000 1.154 1180 D CA 0.572 54.451 54.000 -0.201 0.000 0.857 1180 D CB 0.784 41.552 40.800 -0.054 0.000 1.117 1180 D HN 0.569 nan 8.370 nan 0.000 0.468 1181 H N 1.573 120.200 119.070 -0.738 0.000 2.476 1181 H HA 0.300 4.855 4.556 -0.003 0.000 0.328 1181 H C -0.782 174.056 175.328 -0.817 0.000 1.073 1181 H CA -0.212 55.355 56.048 -0.801 0.000 1.229 1181 H CB 0.599 29.468 29.762 -1.488 0.000 1.432 1181 H HN 0.303 nan 8.280 nan 0.000 0.477 1182 Y N 1.323 121.553 120.300 -0.116 0.000 2.376 1182 Y HA 0.377 4.925 4.550 -0.003 0.000 0.340 1182 Y C 0.012 175.914 175.900 0.003 0.000 0.965 1182 Y CA -0.707 57.381 58.100 -0.021 0.000 1.078 1182 Y CB 1.885 40.370 38.460 0.043 0.000 1.193 1182 Y HN 0.543 nan 8.280 nan 0.000 0.452 1183 Q N 3.521 123.428 119.800 0.179 0.000 2.379 1183 Q HA 0.505 4.843 4.340 -0.003 0.000 0.278 1183 Q C -1.918 174.159 176.000 0.127 0.000 1.068 1183 Q CA -0.927 54.972 55.803 0.160 0.000 0.816 1183 Q CB 2.624 31.489 28.738 0.212 0.000 1.387 1183 Q HN 0.809 nan 8.270 nan 0.000 0.413 1184 Q N 1.918 121.779 119.800 0.102 0.000 2.359 1184 Q HA 0.616 4.955 4.340 -0.003 0.000 0.274 1184 Q C -1.565 174.461 176.000 0.044 0.000 1.074 1184 Q CA -0.990 54.840 55.803 0.044 0.000 0.810 1184 Q CB 1.952 30.711 28.738 0.034 0.000 1.342 1184 Q HN 0.545 nan 8.270 nan 0.000 0.427 1185 N N 0.582 119.246 118.700 -0.060 0.000 2.284 1185 N HA 0.617 5.356 4.740 -0.003 0.000 0.300 1185 N C -1.580 173.891 175.510 -0.065 0.000 1.047 1185 N CA -0.396 52.638 53.050 -0.027 0.000 0.821 1185 N CB 2.504 40.902 38.487 -0.147 0.000 1.337 1185 N HN 0.589 nan 8.380 nan 0.000 0.482 1186 T N 1.574 116.225 114.554 0.162 0.000 2.886 1186 T HA 0.521 4.870 4.350 -0.003 0.000 0.292 1186 T C -2.798 172.116 174.700 0.357 0.000 1.012 1186 T CA -1.257 60.960 62.100 0.196 0.000 0.982 1186 T CB 2.094 71.038 68.868 0.127 0.000 1.018 1186 T HN 0.289 nan 8.240 nan 0.000 0.451 1187 P HA 0.324 nan 4.420 nan 0.000 0.272 1187 P C 0.443 177.857 177.300 0.191 0.000 1.223 1187 P CA -0.314 62.965 63.100 0.297 0.000 0.784 1187 P CB 1.101 32.925 31.700 0.206 0.000 0.923 1188 I N 0.400 121.062 120.570 0.153 0.000 2.480 1188 I HA 0.013 4.182 4.170 -0.003 0.000 0.251 1188 I C 1.682 177.843 176.117 0.074 0.000 1.124 1188 I CA 0.898 62.259 61.300 0.101 0.000 1.444 1188 I CB -0.545 37.501 38.000 0.077 0.000 1.098 1188 I HN 0.429 nan 8.210 nan 0.000 0.428 1189 G N -0.305 108.535 108.800 0.066 0.000 2.580 1189 G HA2 0.013 3.971 3.960 -0.003 0.000 0.278 1189 G HA3 0.013 3.971 3.960 -0.003 0.000 0.278 1189 G C -0.299 174.629 174.900 0.046 0.000 1.212 1189 G CA -0.067 45.061 45.100 0.046 0.000 0.939 1189 G HN 0.139 nan 8.290 nan 0.000 0.513 1190 D N -1.512 118.907 120.400 0.032 0.000 2.395 1190 D HA 0.236 4.874 4.640 -0.003 0.000 0.213 1190 D C 1.340 177.653 176.300 0.021 0.000 1.110 1190 D CA 0.205 54.223 54.000 0.029 0.000 0.835 1190 D CB -0.089 40.724 40.800 0.023 0.000 0.965 1190 D HN 0.478 nan 8.370 nan 0.000 0.505 1191 G N 0.481 109.290 108.800 0.014 0.000 2.588 1191 G HA2 0.430 4.389 3.960 -0.003 0.000 0.281 1191 G HA3 0.430 4.389 3.960 -0.003 0.000 0.281 1191 G C -2.167 172.736 174.900 0.006 0.000 1.236 1191 G CA -0.939 44.163 45.100 0.003 0.000 0.969 1191 G HN 0.075 nan 8.290 nan 0.000 0.504 1192 P HA 0.338 nan 4.420 nan 0.000 0.275 1192 P C -0.231 177.061 177.300 -0.014 0.000 1.228 1192 P CA -0.183 62.916 63.100 -0.002 0.000 0.786 1192 P CB 1.347 33.040 31.700 -0.011 0.000 0.927 1193 V N -0.119 119.796 119.914 0.002 0.000 3.141 1193 V HA 0.529 4.648 4.120 -0.003 0.000 0.312 1193 V C -0.393 175.707 176.094 0.010 0.000 1.157 1193 V CA -1.320 60.966 62.300 -0.025 0.000 1.041 1193 V CB 1.739 33.563 31.823 0.003 0.000 1.071 1193 V HN 0.262 nan 8.190 nan 0.000 0.441 1194 L N 2.587 123.800 121.223 -0.016 0.000 2.261 1194 L HA 0.459 4.797 4.340 -0.003 0.000 0.289 1194 L C -0.499 176.433 176.870 0.103 0.000 1.059 1194 L CA -0.216 54.623 54.840 -0.002 0.000 0.816 1194 L CB 0.839 42.844 42.059 -0.090 0.000 1.191 1194 L HN 0.486 nan 8.230 nan 0.000 0.431 1195 L N 6.538 127.813 121.223 0.086 0.000 2.260 1195 L HA 0.430 4.769 4.340 -0.003 0.000 0.289 1195 L C -1.898 175.042 176.870 0.117 0.000 1.057 1195 L CA -1.723 53.169 54.840 0.086 0.000 0.811 1195 L CB 0.963 43.055 42.059 0.054 0.000 1.184 1195 L HN 0.390 nan 8.230 nan 0.000 0.429 1196 P HA 0.238 nan 4.420 nan 0.000 0.284 1196 P C -0.978 176.448 177.300 0.211 0.000 1.258 1196 P CA -0.675 62.604 63.100 0.298 0.000 0.824 1196 P CB 1.252 33.153 31.700 0.335 0.000 1.038 1197 D N 0.822 121.300 120.400 0.130 0.000 2.378 1197 D HA 0.054 4.693 4.640 -0.003 0.000 0.238 1197 D C 0.338 176.676 176.300 0.064 0.000 1.180 1197 D CA 0.382 54.367 54.000 -0.024 0.000 0.895 1197 D CB 0.005 40.671 40.800 -0.223 0.000 1.192 1197 D HN 0.244 nan 8.370 nan 0.000 0.438 1198 N N 2.001 120.746 118.700 0.075 0.000 2.359 1198 N HA 0.024 4.762 4.740 -0.003 0.000 0.261 1198 N C 0.170 175.796 175.510 0.193 0.000 1.267 1198 N CA 0.590 53.712 53.050 0.120 0.000 0.864 1198 N CB 0.110 38.651 38.487 0.089 0.000 1.063 1198 N HN 0.484 nan 8.380 nan 0.000 0.474 1199 H N -0.552 118.572 119.070 0.090 0.000 2.883 1199 H HA 0.406 4.961 4.556 -0.002 0.000 0.277 1199 H C -1.321 174.136 175.328 0.215 0.000 1.451 1199 H CA -0.865 55.238 56.048 0.092 0.000 1.157 1199 H CB 0.716 30.445 29.762 -0.056 0.000 1.851 1199 H HN 0.508 nan 8.280 nan 0.000 0.566 1200 Y N -0.380 119.905 120.300 -0.025 0.000 2.615 1200 Y HA 0.697 5.246 4.550 -0.002 0.000 0.341 1200 Y C -1.697 174.129 175.900 -0.123 0.000 1.089 1200 Y CA -1.446 56.536 58.100 -0.195 0.000 1.049 1200 Y CB 1.537 39.810 38.460 -0.311 0.000 1.296 1200 Y HN 0.507 nan 8.280 nan 0.000 0.470 1201 L N 2.502 123.703 121.223 -0.037 0.000 2.307 1201 L HA 0.531 4.869 4.340 -0.003 0.000 0.284 1201 L C -0.099 176.819 176.870 0.081 0.000 1.023 1201 L CA -0.959 53.838 54.840 -0.072 0.000 0.810 1201 L CB 1.950 44.006 42.059 -0.005 0.000 1.231 1201 L HN 0.800 nan 8.230 nan 0.000 0.423 1202 S N 2.337 118.035 115.700 -0.003 0.000 2.422 1202 S HA 0.485 4.954 4.470 -0.003 0.000 0.308 1202 S C -0.949 173.654 174.600 0.004 0.000 1.097 1202 S CA -0.330 57.927 58.200 0.095 0.000 1.099 1202 S CB 0.099 63.354 63.200 0.091 0.000 0.976 1202 S HN 0.312 nan 8.310 nan 0.000 0.471 1203 Y N 3.161 123.457 120.300 -0.008 0.000 2.360 1203 Y HA 0.470 5.018 4.550 -0.003 0.000 0.337 1203 Y C 0.550 176.483 175.900 0.055 0.000 1.039 1203 Y CA -0.429 57.678 58.100 0.012 0.000 1.109 1203 Y CB 1.625 40.080 38.460 -0.010 0.000 1.201 1203 Y HN 0.562 nan 8.280 nan 0.000 0.458 1204 Q N 1.724 121.651 119.800 0.211 0.000 2.356 1204 Q HA 0.691 5.029 4.340 -0.003 0.000 0.270 1204 Q C -1.341 174.785 176.000 0.210 0.000 1.058 1204 Q CA -0.903 55.023 55.803 0.205 0.000 0.802 1204 Q CB 2.392 31.252 28.738 0.203 0.000 1.303 1204 Q HN 0.567 nan 8.270 nan 0.000 0.444 1205 S N 0.906 116.718 115.700 0.186 0.000 2.571 1205 S HA 0.802 5.270 4.470 -0.003 0.000 0.284 1205 S C -1.415 173.240 174.600 0.092 0.000 1.128 1205 S CA -0.784 57.473 58.200 0.094 0.000 0.970 1205 S CB 1.799 64.980 63.200 -0.032 0.000 1.039 1205 S HN 0.649 nan 8.310 nan 0.000 0.485 1206 A N 3.343 126.187 122.820 0.039 0.000 2.343 1206 A HA 0.786 5.104 4.320 -0.003 0.000 0.308 1206 A C -0.940 176.627 177.584 -0.028 0.000 1.092 1206 A CA -0.637 51.420 52.037 0.034 0.000 0.751 1206 A CB 0.567 19.606 19.000 0.066 0.000 1.203 1206 A HN 0.776 nan 8.150 nan 0.000 0.452 1207 L N 2.518 123.691 121.223 -0.083 0.000 2.317 1207 L HA 0.736 5.075 4.340 -0.003 0.000 0.281 1207 L C 0.494 177.342 176.870 -0.038 0.000 1.024 1207 L CA -0.395 54.328 54.840 -0.195 0.000 0.810 1207 L CB 1.767 43.453 42.059 -0.623 0.000 1.240 1207 L HN 0.903 nan 8.230 nan 0.000 0.427 1208 S N 1.700 117.464 115.700 0.107 0.000 2.705 1208 S HA 0.700 5.168 4.470 -0.003 0.000 0.280 1208 S C -1.232 173.484 174.600 0.193 0.000 1.174 1208 S CA -1.133 57.192 58.200 0.207 0.000 0.823 1208 S CB 2.620 65.881 63.200 0.103 0.000 1.162 1208 S HN 0.374 nan 8.310 nan 0.000 0.487 1209 K N 1.013 121.481 120.400 0.114 0.000 2.318 1209 K HA 0.478 4.796 4.320 -0.003 0.000 0.249 1209 K C -1.606 175.114 176.600 0.200 0.000 0.942 1209 K CA -0.531 55.811 56.287 0.091 0.000 0.808 1209 K CB 1.763 34.240 32.500 -0.038 0.000 1.189 1209 K HN 0.796 nan 8.250 nan 0.000 0.428 1210 D N 3.515 124.146 120.400 0.386 0.000 2.316 1210 D HA 0.125 4.764 4.640 -0.003 0.000 0.245 1210 D C -1.422 174.906 176.300 0.047 0.000 1.171 1210 D CA -2.025 52.033 54.000 0.096 0.000 0.856 1210 D CB 1.204 41.951 40.800 -0.089 0.000 1.090 1210 D HN 0.102 nan 8.370 nan 0.000 0.476 1211 P HA -0.067 nan 4.420 nan 0.000 0.226 1211 P C 0.301 177.592 177.300 -0.013 0.000 1.153 1211 P CA 0.581 63.690 63.100 0.015 0.000 0.777 1211 P CB 0.468 32.174 31.700 0.010 0.000 0.794 1212 N N -0.189 118.485 118.700 -0.043 0.000 2.280 1212 N HA 0.018 4.756 4.740 -0.003 0.000 0.192 1212 N C 0.255 175.707 175.510 -0.097 0.000 1.109 1212 N CA 0.269 53.284 53.050 -0.057 0.000 0.855 1212 N CB 0.260 38.716 38.487 -0.052 0.000 0.974 1212 N HN 0.227 nan 8.380 nan 0.000 0.482 1213 E N 1.262 121.362 120.200 -0.166 0.000 2.134 1213 E HA 0.199 4.547 4.350 -0.003 0.000 0.278 1213 E C 0.460 176.964 176.600 -0.161 0.000 0.959 1213 E CA -0.253 55.978 56.400 -0.282 0.000 0.783 1213 E CB 0.771 30.033 29.700 -0.729 0.000 1.095 1213 E HN -0.183 nan 8.360 nan 0.000 0.399 1214 K N 3.455 123.807 120.400 -0.080 0.000 2.354 1214 K HA 0.197 4.515 4.320 -0.003 0.000 0.194 1214 K C 0.217 176.841 176.600 0.040 0.000 1.045 1214 K CA 0.013 56.297 56.287 -0.004 0.000 1.026 1214 K CB 0.389 32.886 32.500 -0.006 0.000 0.866 1214 K HN 0.395 nan 8.250 nan 0.000 0.530 1215 R N 1.688 122.207 120.500 0.032 0.000 2.679 1215 R HA 0.041 4.379 4.340 -0.003 0.000 0.269 1215 R C 0.040 176.481 176.300 0.235 0.000 1.076 1215 R CA -0.375 55.786 56.100 0.102 0.000 1.160 1215 R CB 0.260 30.610 30.300 0.083 0.000 1.054 1215 R HN -0.065 nan 8.270 nan 0.000 0.507 1216 D N 1.914 122.468 120.400 0.256 0.000 2.383 1216 D HA 0.016 4.654 4.640 -0.003 0.000 0.252 1216 D C -0.504 176.109 176.300 0.521 0.000 1.166 1216 D CA 0.612 54.829 54.000 0.362 0.000 0.879 1216 D CB 0.349 41.335 40.800 0.309 0.000 1.164 1216 D HN 0.539 nan 8.370 nan 0.000 0.462 1217 H N 1.533 120.687 119.070 0.140 0.000 2.981 1217 H HA 0.486 5.040 4.556 -0.003 0.000 0.327 1217 H C -1.698 173.076 175.328 -0.925 0.000 1.342 1217 H CA -1.111 54.761 56.048 -0.293 0.000 1.123 1217 H CB 0.882 30.566 29.762 -0.131 0.000 1.851 1217 H HN 0.412 nan 8.280 nan 0.000 0.531 1218 M N 2.472 121.473 119.600 -0.999 0.000 2.271 1218 M HA 0.435 4.913 4.480 -0.003 0.000 0.285 1218 M C -1.988 174.234 176.300 -0.130 0.000 1.059 1218 M CA -0.780 54.117 55.300 -0.672 0.000 0.940 1218 M CB 1.966 34.068 32.600 -0.829 0.000 1.636 1218 M HN 0.386 nan 8.290 nan 0.000 0.460 1219 V N 5.220 125.126 119.914 -0.013 0.000 2.439 1219 V HA 0.561 4.679 4.120 -0.003 0.000 0.282 1219 V C -0.855 175.253 176.094 0.023 0.000 1.039 1219 V CA -0.690 61.627 62.300 0.027 0.000 0.913 1219 V CB 1.480 33.331 31.823 0.047 0.000 0.983 1219 V HN 0.754 nan 8.190 nan 0.000 0.460 1220 L N 6.263 127.501 121.223 0.025 0.000 2.409 1220 L HA 0.722 5.060 4.340 -0.003 0.000 0.272 1220 L C -1.163 175.678 176.870 -0.047 0.000 0.980 1220 L CA -0.447 54.402 54.840 0.015 0.000 0.826 1220 L CB 1.678 43.816 42.059 0.132 0.000 1.268 1220 L HN 0.612 nan 8.230 nan 0.000 0.407 1221 L N 4.402 125.580 121.223 -0.074 0.000 2.325 1221 L HA 0.680 5.018 4.340 -0.003 0.000 0.281 1221 L C -0.939 175.807 176.870 -0.207 0.000 1.004 1221 L CA 0.180 54.925 54.840 -0.159 0.000 0.823 1221 L CB 1.562 43.568 42.059 -0.089 0.000 1.236 1221 L HN 0.796 nan 8.230 nan 0.000 0.415 1222 E N 3.541 123.507 120.200 -0.390 0.000 2.314 1222 E HA 0.584 4.933 4.350 -0.003 0.000 0.272 1222 E C -1.870 174.369 176.600 -0.602 0.000 0.884 1222 E CA -0.568 55.652 56.400 -0.300 0.000 0.753 1222 E CB 1.648 31.279 29.700 -0.115 0.000 1.213 1222 E HN 0.498 nan 8.360 nan 0.000 0.432 1223 F N 1.979 121.904 119.950 -0.042 0.000 2.529 1223 F HA 0.533 5.058 4.527 -0.003 0.000 0.320 1223 F C -0.716 174.969 175.800 -0.191 0.000 1.118 1223 F CA -0.811 57.143 58.000 -0.077 0.000 0.915 1223 F CB 1.890 40.868 39.000 -0.037 0.000 1.161 1223 F HN 0.094 nan 8.300 nan 0.000 0.445 1224 V N 1.946 121.799 119.914 -0.101 0.000 2.569 1224 V HA 0.609 4.728 4.120 -0.003 0.000 0.301 1224 V C -0.777 175.179 176.094 -0.229 0.000 1.044 1224 V CA -0.674 61.398 62.300 -0.380 0.000 0.874 1224 V CB 2.081 33.479 31.823 -0.708 0.000 1.002 1224 V HN 0.809 nan 8.190 nan 0.000 0.424 1225 T N 3.372 117.787 114.554 -0.232 0.000 2.841 1225 T HA 0.729 5.077 4.350 -0.003 0.000 0.285 1225 T C 0.101 174.608 174.700 -0.322 0.000 0.991 1225 T CA -0.328 61.643 62.100 -0.216 0.000 0.966 1225 T CB 1.823 70.612 68.868 -0.132 0.000 0.962 1225 T HN 0.973 nan 8.240 nan 0.000 0.438 1226 A N 2.365 124.898 122.820 -0.478 0.000 2.407 1226 A HA 0.868 5.186 4.320 -0.003 0.000 0.248 1226 A C 0.373 177.669 177.584 -0.480 0.000 1.082 1226 A CA -0.202 51.470 52.037 -0.608 0.000 0.785 1226 A CB 0.045 18.291 19.000 -1.256 0.000 1.020 1226 A HN 1.306 nan 8.150 nan 0.000 0.489 1227 A N -0.227 122.250 122.820 -0.573 0.000 2.557 1227 A HA 0.783 5.101 4.320 -0.003 0.000 0.292 1227 A C 0.580 177.814 177.584 -0.584 0.000 1.139 1227 A CA 0.004 51.701 52.037 -0.568 0.000 0.665 1227 A CB 0.039 18.654 19.000 -0.643 0.000 1.285 1227 A HN 2.649 nan 8.150 nan 0.000 0.433 1228 G N -1.339 107.313 108.800 -0.246 0.000 2.159 1228 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.227 1228 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.227 1228 G C -0.175 174.787 174.900 0.103 0.000 0.986 1228 G CA 0.283 45.433 45.100 0.084 0.000 0.651 1228 G HN 1.160 nan 8.290 nan 0.000 0.523 1229 I N 2.001 122.613 120.570 0.070 0.000 2.448 1229 I HA 0.430 4.598 4.170 -0.003 0.000 0.281 1229 I C 0.684 176.931 176.117 0.217 0.000 1.027 1229 I CA -0.133 61.232 61.300 0.108 0.000 1.111 1229 I CB 1.432 39.455 38.000 0.037 0.000 1.236 1229 I HN 0.248 nan 8.210 nan 0.000 0.452 1230 T N 0.000 114.629 114.554 0.124 0.000 3.816 1230 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 1230 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1230 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 1230 T HN 0.000 nan 8.240 nan 0.000 0.658