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 2o24_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 TAAGITXXXX ELY 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 3.957 3.960 -0.005 0.000 0.244 995 G C 0.000 174.892 174.900 -0.013 0.000 0.946 995 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 996 I N -0.677 119.883 120.570 -0.016 0.000 2.886 996 I HA 0.452 4.619 4.170 -0.005 0.000 0.299 996 I C -0.254 175.844 176.117 -0.031 0.000 1.044 996 I CA -0.681 60.609 61.300 -0.016 0.000 1.310 996 I CB 0.758 38.750 38.000 -0.014 0.000 1.441 996 I HN 0.247 nan 8.210 nan 0.000 0.578 997 D N 4.521 124.908 120.400 -0.022 0.000 2.401 997 D HA 0.155 4.792 4.640 -0.005 0.000 0.254 997 D C -2.158 174.108 176.300 -0.057 0.000 1.192 997 D CA -1.512 52.469 54.000 -0.031 0.000 0.885 997 D CB 0.741 41.554 40.800 0.021 0.000 1.147 997 D HN 0.368 nan 8.370 nan 0.000 0.478 998 P HA 0.231 nan 4.420 nan 0.000 0.239 998 P C -0.821 176.187 177.300 -0.486 0.000 1.807 998 P CA -0.623 62.364 63.100 -0.189 0.000 1.132 998 P CB -0.873 30.722 31.700 -0.175 0.000 1.903 999 F N 0.048 119.989 119.950 -0.016 0.000 2.552 999 F HA 0.257 4.782 4.527 -0.003 0.000 0.342 999 F C 0.784 176.569 175.800 -0.025 0.000 1.257 999 F CA 0.170 58.158 58.000 -0.020 0.000 1.058 999 F CB -0.314 38.676 39.000 -0.018 0.000 1.288 999 F HN -0.068 nan 8.300 nan 0.000 0.627 1000 T N 2.389 116.996 114.554 0.087 0.000 2.824 1000 T HA 0.267 4.614 4.350 -0.005 0.000 0.282 1000 T C 1.021 175.737 174.700 0.027 0.000 0.993 1000 T CA -0.626 61.499 62.100 0.042 0.000 0.967 1000 T CB 2.341 71.206 68.868 -0.004 0.000 0.960 1000 T HN 0.287 nan 8.240 nan 0.000 0.441 1001 V N 2.352 122.270 119.914 0.006 0.000 2.270 1001 V HA -0.020 4.097 4.120 -0.005 0.000 0.245 1001 V C 1.102 177.176 176.094 -0.033 0.000 1.043 1001 V CA 1.370 63.666 62.300 -0.008 0.000 1.014 1001 V CB -0.081 31.726 31.823 -0.026 0.000 0.645 1001 V HN 0.788 nan 8.190 nan 0.000 0.447 1002 S N 0.449 116.106 115.700 -0.071 0.000 2.502 1002 S HA 0.591 5.058 4.470 -0.005 0.000 0.304 1002 S C -0.572 173.964 174.600 -0.106 0.000 1.097 1002 S CA -0.831 57.313 58.200 -0.095 0.000 1.045 1002 S CB 1.468 64.580 63.200 -0.146 0.000 1.019 1002 S HN 0.609 nan 8.310 nan 0.000 0.481 1003 K N 1.161 121.521 120.400 -0.067 0.000 2.426 1003 K HA 0.790 5.106 4.320 -0.005 0.000 0.251 1003 K C 0.628 177.224 176.600 -0.008 0.000 0.941 1003 K CA -0.551 55.708 56.287 -0.047 0.000 0.808 1003 K CB 1.389 33.869 32.500 -0.032 0.000 1.265 1003 K HN 0.730 nan 8.250 nan 0.000 0.432 1004 G N 3.162 111.982 108.800 0.032 0.000 2.622 1004 G HA2 -0.503 3.454 3.960 -0.005 0.000 0.307 1004 G HA3 -0.503 3.454 3.960 -0.005 0.000 0.307 1004 G C 0.864 175.876 174.900 0.187 0.000 1.226 1004 G CA 1.106 46.257 45.100 0.085 0.000 0.997 1004 G HN 1.013 nan 8.290 nan 0.000 0.551 1005 E N 0.879 121.148 120.200 0.115 0.000 2.204 1005 E HA -0.003 4.344 4.350 -0.005 0.000 0.195 1005 E C 1.998 178.715 176.600 0.195 0.000 0.990 1005 E CA 2.086 58.582 56.400 0.161 0.000 0.821 1005 E CB -0.402 29.315 29.700 0.029 0.000 0.750 1005 E HN 0.780 nan 8.360 nan 0.000 0.477 1006 E N 0.566 120.819 120.200 0.088 0.000 2.204 1006 E HA -0.109 4.238 4.350 -0.005 0.000 0.195 1006 E C 1.783 178.371 176.600 -0.021 0.000 0.990 1006 E CA 1.041 57.458 56.400 0.028 0.000 0.821 1006 E CB -0.191 29.500 29.700 -0.014 0.000 0.750 1006 E HN 0.379 nan 8.360 nan 0.000 0.477 1007 L N -0.383 120.790 121.223 -0.083 0.000 2.551 1007 L HA -0.055 4.282 4.340 -0.005 0.000 0.228 1007 L C 0.944 177.546 176.870 -0.447 0.000 1.153 1007 L CA 0.550 55.156 54.840 -0.391 0.000 0.851 1007 L CB 0.060 41.670 42.059 -0.748 0.000 0.959 1007 L HN 0.105 nan 8.230 nan 0.000 0.451 1008 F N -1.887 118.089 119.950 0.043 0.000 2.683 1008 F HA 0.060 4.583 4.527 -0.007 0.000 0.306 1008 F C 2.178 178.035 175.800 0.094 0.000 1.102 1008 F CA 0.114 58.176 58.000 0.104 0.000 1.244 1008 F CB -0.159 38.873 39.000 0.054 0.000 1.029 1008 F HN -0.020 nan 8.300 nan 0.000 0.545 1009 T N -2.597 112.058 114.554 0.169 0.000 3.035 1009 T HA 0.228 4.575 4.350 -0.005 0.000 0.268 1009 T C 1.196 175.969 174.700 0.122 0.000 1.109 1009 T CA 0.824 62.995 62.100 0.120 0.000 1.119 1009 T CB -0.198 68.711 68.868 0.068 0.000 0.900 1009 T HN 0.198 nan 8.240 nan 0.000 0.503 1010 G N 0.370 109.248 108.800 0.131 0.000 3.209 1010 G HA2 0.567 4.524 3.960 -0.005 0.000 0.236 1010 G HA3 0.567 4.524 3.960 -0.005 0.000 0.236 1010 G C -1.137 173.869 174.900 0.177 0.000 1.329 1010 G CA -0.782 44.399 45.100 0.136 0.000 1.015 1010 G HN 0.202 nan 8.290 nan 0.000 0.571 1011 V N 0.252 120.251 119.914 0.141 0.000 2.508 1011 V HA 0.367 4.484 4.120 -0.005 0.000 0.281 1011 V C -0.092 176.076 176.094 0.122 0.000 1.041 1011 V CA -0.232 62.145 62.300 0.129 0.000 1.016 1011 V CB 1.002 32.870 31.823 0.076 0.000 0.984 1011 V HN 0.368 nan 8.190 nan 0.000 0.478 1012 V N 7.784 127.795 119.914 0.160 0.000 2.448 1012 V HA 0.392 4.509 4.120 -0.005 0.000 0.295 1012 V C -2.349 173.800 176.094 0.091 0.000 1.025 1012 V CA -2.050 60.367 62.300 0.196 0.000 0.859 1012 V CB 2.027 34.106 31.823 0.426 0.000 0.988 1012 V HN 0.734 nan 8.190 nan 0.000 0.431 1013 P HA 0.368 nan 4.420 nan 0.000 0.271 1013 P C -0.773 176.536 177.300 0.015 0.000 1.216 1013 P CA 0.082 63.190 63.100 0.013 0.000 0.776 1013 P CB 0.644 32.357 31.700 0.022 0.000 0.881 1014 I N 2.600 123.141 120.570 -0.048 0.000 2.509 1014 I HA 0.442 4.609 4.170 -0.005 0.000 0.293 1014 I C -0.557 175.536 176.117 -0.040 0.000 1.020 1014 I CA -0.978 60.300 61.300 -0.037 0.000 1.088 1014 I CB 1.938 39.877 38.000 -0.101 0.000 1.267 1014 I HN 0.142 nan 8.210 nan 0.000 0.430 1015 L N 7.326 128.544 121.223 -0.008 0.000 2.385 1015 L HA 0.678 5.015 4.340 -0.005 0.000 0.273 1015 L C -1.201 175.695 176.870 0.042 0.000 0.990 1015 L CA -0.430 54.410 54.840 0.001 0.000 0.821 1015 L CB 1.918 43.980 42.059 0.006 0.000 1.279 1015 L HN 0.306 nan 8.230 nan 0.000 0.412 1016 V N 4.120 124.081 119.914 0.079 0.000 2.540 1016 V HA 0.665 4.782 4.120 -0.005 0.000 0.302 1016 V C -0.804 175.383 176.094 0.154 0.000 1.035 1016 V CA -0.636 61.759 62.300 0.158 0.000 0.873 1016 V CB 1.788 33.809 31.823 0.331 0.000 0.992 1016 V HN 0.696 nan 8.190 nan 0.000 0.428 1017 E N 4.490 124.762 120.200 0.120 0.000 2.246 1017 E HA 0.564 4.911 4.350 -0.005 0.000 0.266 1017 E C -1.287 175.358 176.600 0.076 0.000 0.880 1017 E CA -0.483 55.974 56.400 0.096 0.000 0.762 1017 E CB 3.198 32.932 29.700 0.057 0.000 1.180 1017 E HN 0.618 nan 8.360 nan 0.000 0.416 1018 L N 2.448 123.712 121.223 0.069 0.000 2.409 1018 L HA 0.481 4.817 4.340 -0.005 0.000 0.272 1018 L C -1.340 175.483 176.870 -0.078 0.000 0.980 1018 L CA -0.606 54.238 54.840 0.007 0.000 0.826 1018 L CB 1.534 43.616 42.059 0.038 0.000 1.268 1018 L HN 0.226 nan 8.230 nan 0.000 0.407 1019 D N 3.823 124.135 120.400 -0.148 0.000 2.256 1019 D HA 0.655 5.292 4.640 -0.005 0.000 0.240 1019 D C -0.269 175.773 176.300 -0.431 0.000 1.062 1019 D CA 0.027 53.874 54.000 -0.255 0.000 0.832 1019 D CB 2.221 42.926 40.800 -0.159 0.000 1.135 1019 D HN 0.730 nan 8.370 nan 0.000 0.484 1020 G N 0.585 108.886 108.800 -0.831 0.000 2.574 1020 G HA2 0.503 4.460 3.960 -0.005 0.000 0.299 1020 G HA3 0.503 4.460 3.960 -0.005 0.000 0.299 1020 G C -1.451 172.980 174.900 -0.781 0.000 1.298 1020 G CA -0.499 43.959 45.100 -1.071 0.000 0.952 1020 G HN 0.296 nan 8.290 nan 0.000 0.477 1021 D N 0.378 120.558 120.400 -0.367 0.000 2.478 1021 D HA 0.346 4.983 4.640 -0.005 0.000 0.240 1021 D C -1.304 175.012 176.300 0.026 0.000 1.364 1021 D CA -0.231 53.708 54.000 -0.100 0.000 0.987 1021 D CB 1.861 42.611 40.800 -0.082 0.000 1.328 1021 D HN 0.180 nan 8.370 nan 0.000 0.584 1022 V N 4.536 124.538 119.914 0.146 0.000 2.350 1022 V HA 0.306 4.423 4.120 -0.005 0.000 0.285 1022 V C 0.293 176.508 176.094 0.202 0.000 1.014 1022 V CA -0.784 61.592 62.300 0.125 0.000 0.831 1022 V CB 1.059 32.862 31.823 -0.035 0.000 1.000 1022 V HN 0.655 nan 8.190 nan 0.000 0.433 1023 N N 4.142 122.973 118.700 0.219 0.000 2.721 1023 N HA -0.219 4.518 4.740 -0.005 0.000 0.249 1023 N C 1.221 176.784 175.510 0.089 0.000 1.072 1023 N CA 1.754 54.927 53.050 0.205 0.000 0.710 1023 N CB -1.037 37.618 38.487 0.281 0.000 0.993 1023 N HN 1.433 nan 8.380 nan 0.000 0.547 1024 G N -1.756 107.068 108.800 0.040 0.000 2.184 1024 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.264 1024 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.264 1024 G C -0.221 174.608 174.900 -0.117 0.000 0.975 1024 G CA 0.454 45.518 45.100 -0.059 0.000 0.642 1024 G HN 0.707 nan 8.290 nan 0.000 0.536 1025 H N 1.479 120.572 119.070 0.038 0.000 2.934 1025 H HA 0.316 4.868 4.556 -0.005 0.000 0.273 1025 H C 0.509 175.917 175.328 0.134 0.000 1.121 1025 H CA 0.256 56.339 56.048 0.058 0.000 1.451 1025 H CB 0.497 30.272 29.762 0.022 0.000 1.469 1025 H HN 0.339 nan 8.280 nan 0.000 0.476 1026 K N 3.897 124.400 120.400 0.171 0.000 2.143 1026 K HA 0.419 4.735 4.320 -0.005 0.000 0.272 1026 K C -0.426 176.298 176.600 0.205 0.000 1.001 1026 K CA -0.459 55.884 56.287 0.092 0.000 0.915 1026 K CB 1.266 33.766 32.500 -0.001 0.000 1.047 1026 K HN 0.428 nan 8.250 nan 0.000 0.458 1027 F N -2.394 117.528 119.950 -0.047 0.000 2.713 1027 F HA 0.565 5.089 4.527 -0.005 0.000 0.311 1027 F C -1.149 174.622 175.800 -0.048 0.000 1.141 1027 F CA -0.989 56.979 58.000 -0.053 0.000 0.939 1027 F CB 1.417 40.359 39.000 -0.097 0.000 1.325 1027 F HN 0.248 nan 8.300 nan 0.000 0.453 1028 S N 0.863 116.631 115.700 0.114 0.000 2.548 1028 S HA 0.846 5.313 4.470 -0.005 0.000 0.286 1028 S C -1.455 173.258 174.600 0.189 0.000 1.098 1028 S CA -0.775 57.453 58.200 0.046 0.000 0.930 1028 S CB 2.197 65.411 63.200 0.024 0.000 1.070 1028 S HN 0.641 nan 8.310 nan 0.000 0.480 1029 V N 2.444 122.468 119.914 0.184 0.000 2.709 1029 V HA 0.738 4.855 4.120 -0.005 0.000 0.308 1029 V C -0.386 175.861 176.094 0.255 0.000 1.062 1029 V CA -0.690 61.779 62.300 0.283 0.000 0.901 1029 V CB 2.109 34.136 31.823 0.340 0.000 1.003 1029 V HN 0.999 nan 8.190 nan 0.000 0.425 1030 S N 2.535 118.401 115.700 0.276 0.000 2.532 1030 S HA 0.963 5.429 4.470 -0.005 0.000 0.301 1030 S C -0.257 174.500 174.600 0.261 0.000 1.083 1030 S CA -0.365 57.967 58.200 0.220 0.000 1.025 1030 S CB 2.143 65.419 63.200 0.127 0.000 1.056 1030 S HN 1.278 nan 8.310 nan 0.000 0.494 1031 G N 0.817 109.714 108.800 0.162 0.000 2.620 1031 G HA2 0.689 4.646 3.960 -0.005 0.000 0.301 1031 G HA3 0.689 4.646 3.960 -0.005 0.000 0.301 1031 G C -1.653 173.126 174.900 -0.202 0.000 1.347 1031 G CA -1.005 43.998 45.100 -0.162 0.000 0.971 1031 G HN 0.878 nan 8.290 nan 0.000 0.488 1032 E N -0.027 119.983 120.200 -0.316 0.000 2.383 1032 E HA 0.846 5.193 4.350 -0.005 0.000 0.275 1032 E C 0.090 176.536 176.600 -0.257 0.000 0.918 1032 E CA -0.768 55.504 56.400 -0.214 0.000 0.764 1032 E CB 2.489 32.114 29.700 -0.126 0.000 1.252 1032 E HN 1.231 nan 8.360 nan 0.000 0.449 1033 G N 0.815 109.500 108.800 -0.193 0.000 2.512 1033 G HA2 0.348 4.305 3.960 -0.005 0.000 0.181 1033 G HA3 0.348 4.305 3.960 -0.005 0.000 0.181 1033 G C -1.649 173.151 174.900 -0.167 0.000 1.173 1033 G CA -0.177 44.812 45.100 -0.185 0.000 0.988 1033 G HN 0.836 nan 8.290 nan 0.000 0.485 1034 E N -1.160 118.919 120.200 -0.201 0.000 2.413 1034 E HA 0.620 4.966 4.350 -0.005 0.000 0.277 1034 E C -0.561 175.824 176.600 -0.359 0.000 0.958 1034 E CA -0.852 55.417 56.400 -0.218 0.000 0.779 1034 E CB 1.947 31.574 29.700 -0.122 0.000 1.278 1034 E HN 1.253 nan 8.360 nan 0.000 0.456 1035 G N 0.471 108.965 108.800 -0.510 0.000 2.542 1035 G HA2 0.463 4.420 3.960 -0.005 0.000 0.311 1035 G HA3 0.463 4.420 3.960 -0.005 0.000 0.311 1035 G C -1.549 173.273 174.900 -0.130 0.000 1.298 1035 G CA -0.467 44.170 45.100 -0.772 0.000 0.973 1035 G HN 0.430 nan 8.290 nan 0.000 0.487 1036 D N 1.478 121.926 120.400 0.078 0.000 2.378 1036 D HA 0.450 5.087 4.640 -0.005 0.000 0.265 1036 D C 1.161 177.662 176.300 0.336 0.000 1.229 1036 D CA -0.146 54.017 54.000 0.272 0.000 0.914 1036 D CB 1.290 42.251 40.800 0.268 0.000 1.140 1036 D HN 0.361 nan 8.370 nan 0.000 0.516 1037 A N 2.031 125.109 122.820 0.429 0.000 2.019 1037 A HA -0.120 4.197 4.320 -0.005 0.000 0.219 1037 A C 1.991 179.639 177.584 0.107 0.000 1.164 1037 A CA 1.490 53.711 52.037 0.305 0.000 0.644 1037 A CB -0.334 18.836 19.000 0.284 0.000 0.805 1037 A HN 0.516 nan 8.150 nan 0.000 0.449 1038 T N -1.113 113.444 114.554 0.006 0.000 2.803 1038 T HA -0.175 4.172 4.350 -0.005 0.000 0.269 1038 T C 1.031 175.386 174.700 -0.576 0.000 1.052 1038 T CA 1.901 63.798 62.100 -0.337 0.000 1.136 1038 T CB -0.405 68.140 68.868 -0.539 0.000 0.864 1038 T HN 0.703 nan 8.240 nan 0.000 0.467 1039 Y N -0.354 120.021 120.300 0.126 0.000 2.481 1039 Y HA 0.461 5.008 4.550 -0.004 0.000 0.247 1039 Y C 1.716 177.716 175.900 0.166 0.000 1.151 1039 Y CA -0.608 57.571 58.100 0.133 0.000 1.238 1039 Y CB -0.006 38.544 38.460 0.150 0.000 1.179 1039 Y HN 0.207 nan 8.280 nan 0.000 0.524 1040 G N 1.511 110.430 108.800 0.199 0.000 2.249 1040 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.273 1040 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.273 1040 G C 0.144 175.120 174.900 0.127 0.000 1.036 1040 G CA 0.471 45.658 45.100 0.145 0.000 0.824 1040 G HN 0.377 nan 8.290 nan 0.000 0.504 1041 K N -0.095 120.377 120.400 0.119 0.000 2.213 1041 K HA 0.704 5.021 4.320 -0.005 0.000 0.270 1041 K C 0.003 176.470 176.600 -0.223 0.000 1.002 1041 K CA -0.877 55.328 56.287 -0.138 0.000 0.868 1041 K CB 0.534 33.047 32.500 0.023 0.000 1.093 1041 K HN 0.171 nan 8.250 nan 0.000 0.454 1042 L N 3.603 124.613 121.223 -0.356 0.000 2.341 1042 L HA 0.451 4.788 4.340 -0.005 0.000 0.278 1042 L C -0.517 176.181 176.870 -0.288 0.000 1.005 1042 L CA -0.840 53.822 54.840 -0.296 0.000 0.818 1042 L CB 2.186 44.126 42.059 -0.198 0.000 1.259 1042 L HN 0.756 nan 8.230 nan 0.000 0.418 1043 T N 1.588 115.998 114.554 -0.239 0.000 2.906 1043 T HA 0.763 5.110 4.350 -0.005 0.000 0.302 1043 T C -0.731 173.850 174.700 -0.198 0.000 1.002 1043 T CA -0.592 61.392 62.100 -0.192 0.000 0.988 1043 T CB 0.922 69.695 68.868 -0.158 0.000 0.972 1043 T HN 0.323 nan 8.240 nan 0.000 0.447 1044 L N 2.079 123.182 121.223 -0.199 0.000 2.409 1044 L HA 0.675 5.012 4.340 -0.005 0.000 0.262 1044 L C -0.537 176.101 176.870 -0.386 0.000 0.992 1044 L CA -1.006 53.624 54.840 -0.350 0.000 0.817 1044 L CB 2.880 44.684 42.059 -0.424 0.000 1.350 1044 L HN 0.606 nan 8.230 nan 0.000 0.411 1045 K N 2.071 122.171 120.400 -0.500 0.000 2.376 1045 K HA 0.646 4.962 4.320 -0.005 0.000 0.257 1045 K C -1.758 174.530 176.600 -0.520 0.000 0.939 1045 K CA -0.404 55.671 56.287 -0.354 0.000 0.809 1045 K CB 1.252 33.647 32.500 -0.175 0.000 1.121 1045 K HN 0.311 nan 8.250 nan 0.000 0.425 1046 F N 4.220 124.132 119.950 -0.063 0.000 2.480 1046 F HA 0.540 5.063 4.527 -0.006 0.000 0.329 1046 F C 0.037 175.854 175.800 0.029 0.000 1.091 1046 F CA -0.865 57.137 58.000 0.003 0.000 0.972 1046 F CB 1.446 40.463 39.000 0.029 0.000 1.150 1046 F HN 0.240 nan 8.300 nan 0.000 0.467 1047 I N 1.868 122.663 120.570 0.374 0.000 2.545 1047 I HA 0.263 4.430 4.170 -0.005 0.000 0.292 1047 I C -0.985 175.428 176.117 0.494 0.000 1.040 1047 I CA -0.744 60.778 61.300 0.370 0.000 1.068 1047 I CB 1.986 40.105 38.000 0.198 0.000 1.251 1047 I HN 0.593 nan 8.210 nan 0.000 0.424 1048 C N 4.825 124.445 119.300 0.533 0.000 2.442 1048 C HA 0.230 4.687 4.460 -0.005 0.000 0.362 1048 C C 1.778 176.901 174.990 0.222 0.000 1.242 1048 C CA -0.070 59.149 59.018 0.335 0.000 1.741 1048 C CB -0.784 27.084 27.740 0.213 0.000 2.378 1048 C HN 0.965 nan 8.230 nan 0.000 0.549 1049 T N 0.766 115.430 114.554 0.183 0.000 3.100 1049 T HA -0.040 4.307 4.350 -0.005 0.000 0.253 1049 T C 1.157 175.917 174.700 0.099 0.000 1.118 1049 T CA 1.155 63.332 62.100 0.128 0.000 1.058 1049 T CB -0.352 68.581 68.868 0.108 0.000 0.953 1049 T HN 0.835 nan 8.240 nan 0.000 0.515 1050 T N -2.361 112.258 114.554 0.108 0.000 3.054 1050 T HA 0.634 4.981 4.350 -0.005 0.000 0.255 1050 T C 1.282 176.026 174.700 0.074 0.000 1.035 1050 T CA 0.135 62.286 62.100 0.086 0.000 0.941 1050 T CB 0.324 69.251 68.868 0.099 0.000 1.026 1050 T HN 0.789 nan 8.240 nan 0.000 0.533 1051 G N 1.671 110.517 108.800 0.077 0.000 2.390 1051 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.202 1051 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.202 1051 G C -1.120 173.809 174.900 0.048 0.000 1.210 1051 G CA -0.570 44.565 45.100 0.057 0.000 1.271 1051 G HN 0.531 nan 8.290 nan 0.000 0.543 1052 K N 0.589 120.995 120.400 0.011 0.000 2.276 1052 K HA 0.553 4.870 4.320 -0.005 0.000 0.283 1052 K C -0.109 176.427 176.600 -0.108 0.000 1.044 1052 K CA -0.637 55.628 56.287 -0.036 0.000 0.944 1052 K CB 0.903 33.366 32.500 -0.062 0.000 1.012 1052 K HN 0.498 nan 8.250 nan 0.000 0.472 1053 L N 7.987 129.086 121.223 -0.207 0.000 2.418 1053 L HA 0.156 4.493 4.340 -0.005 0.000 0.274 1053 L C -1.767 174.871 176.870 -0.387 0.000 1.135 1053 L CA -1.126 53.428 54.840 -0.475 0.000 0.870 1053 L CB 0.930 42.479 42.059 -0.850 0.000 1.154 1053 L HN 0.646 nan 8.230 nan 0.000 0.462 1054 P HA 0.013 nan 4.420 nan 0.000 0.249 1054 P C -0.360 176.602 177.300 -0.562 0.000 1.229 1054 P CA 0.422 63.302 63.100 -0.366 0.000 0.788 1054 P CB 0.090 31.577 31.700 -0.354 0.000 1.072 1055 V N -4.960 114.548 119.914 -0.677 0.000 3.074 1055 V HA 0.723 4.840 4.120 -0.005 0.000 0.314 1055 V C -3.168 172.620 176.094 -0.511 0.000 1.117 1055 V CA -3.390 58.497 62.300 -0.689 0.000 1.014 1055 V CB 1.409 32.878 31.823 -0.589 0.000 1.057 1055 V HN -0.342 nan 8.190 nan 0.000 0.438 1056 P HA 0.218 nan 4.420 nan 0.000 0.271 1056 P C -0.135 177.112 177.300 -0.089 0.000 1.216 1056 P CA 0.168 63.189 63.100 -0.131 0.000 0.771 1056 P CB 0.418 32.057 31.700 -0.102 0.000 0.864 1057 W N 4.258 125.586 121.300 0.047 0.000 2.321 1057 W HA -0.152 4.504 4.660 -0.006 0.000 0.306 1057 W C -0.644 175.902 176.519 0.045 0.000 1.217 1057 W CA 1.507 58.888 57.345 0.060 0.000 1.257 1057 W CB -2.400 27.182 29.460 0.203 0.000 1.145 1057 W HN 0.541 nan 8.180 nan 0.000 0.509 1058 P HA -0.200 nan 4.420 nan 0.000 0.219 1058 P C 1.594 179.070 177.300 0.293 0.000 1.146 1058 P CA 2.764 66.042 63.100 0.296 0.000 0.808 1058 P CB -0.580 31.275 31.700 0.259 0.000 0.779 1059 T N -3.741 110.850 114.554 0.061 0.000 3.051 1059 T HA -0.033 4.314 4.350 -0.005 0.000 0.269 1059 T C 1.456 176.414 174.700 0.429 0.000 1.127 1059 T CA 0.850 63.075 62.100 0.209 0.000 1.107 1059 T CB -0.946 67.971 68.868 0.081 0.000 0.898 1059 T HN 0.085 nan 8.240 nan 0.000 0.517 1060 L N 0.131 121.515 121.223 0.268 0.000 2.616 1060 L HA 0.253 4.590 4.340 -0.005 0.000 0.229 1060 L C 2.480 179.427 176.870 0.128 0.000 1.110 1060 L CA -0.122 54.834 54.840 0.194 0.000 0.884 1060 L CB -0.068 42.031 42.059 0.067 0.000 1.115 1060 L HN 0.113 nan 8.230 nan 0.000 0.481 1061 V N 0.685 120.676 119.914 0.127 0.000 2.252 1061 V HA -0.333 3.783 4.120 -0.005 0.000 0.249 1061 V C 2.792 178.887 176.094 0.001 0.000 1.056 1061 V CA 2.796 65.060 62.300 -0.059 0.000 1.022 1061 V CB -0.963 30.653 31.823 -0.345 0.000 0.641 1061 V HN 0.673 nan 8.190 nan 0.000 0.445 1062 T N -3.266 111.385 114.554 0.162 0.000 2.867 1062 T HA -0.188 4.159 4.350 -0.005 0.000 0.268 1062 T C 1.726 176.547 174.700 0.202 0.000 1.057 1062 T CA 1.907 64.116 62.100 0.181 0.000 1.136 1062 T CB -0.596 68.497 68.868 0.375 0.000 0.874 1062 T HN 0.471 nan 8.240 nan 0.000 0.466 1063 T N 1.881 116.559 114.554 0.207 0.000 2.812 1063 T HA 0.268 4.615 4.350 -0.005 0.000 0.264 1063 T C 0.981 175.749 174.700 0.113 0.000 1.042 1063 T CA 0.410 62.611 62.100 0.168 0.000 1.140 1063 T CB -0.355 68.603 68.868 0.149 0.000 0.870 1063 T HN 0.305 nan 8.240 nan 0.000 0.445 1069 Q N 0.353 120.148 119.800 -0.007 0.000 2.488 1069 Q HA -0.064 4.273 4.340 -0.005 0.000 0.211 1069 Q C 2.112 177.799 176.000 -0.522 0.000 0.967 1069 Q CA 1.574 57.128 55.803 -0.415 0.000 0.926 1069 Q CB 0.105 28.239 28.738 -1.007 0.000 0.992 1069 Q HN 1.119 nan 8.270 nan 0.000 0.506 1070 C N -1.205 117.949 119.300 -0.244 0.000 2.430 1070 C HA -0.034 4.423 4.460 -0.005 0.000 0.288 1070 C C 1.686 176.264 174.990 -0.687 0.000 1.448 1070 C CA -0.200 58.577 59.018 -0.401 0.000 1.784 1070 C CB -1.460 26.028 27.740 -0.420 0.000 1.776 1070 C HN 0.243 nan 8.230 nan 0.000 0.547 1071 F N 2.015 121.894 119.950 -0.119 0.000 2.797 1071 F HA 0.208 4.733 4.527 -0.004 0.000 0.302 1071 F C 1.568 177.331 175.800 -0.061 0.000 1.130 1071 F CA -0.041 57.933 58.000 -0.043 0.000 1.387 1071 F CB -0.533 38.492 39.000 0.042 0.000 1.107 1071 F HN 0.028 nan 8.300 nan 0.000 0.577 1072 S N 0.968 116.674 115.700 0.010 0.000 2.560 1072 S HA 0.035 4.502 4.470 -0.005 0.000 0.284 1072 S C 0.580 175.209 174.600 0.048 0.000 1.327 1072 S CA -0.530 57.654 58.200 -0.026 0.000 1.055 1072 S CB 0.412 63.594 63.200 -0.030 0.000 0.868 1072 S HN 0.280 nan 8.310 nan 0.000 0.506 1073 R N 2.413 122.896 120.500 -0.028 0.000 2.248 1073 R HA 0.127 4.464 4.340 -0.005 0.000 0.337 1073 R C -1.466 174.779 176.300 -0.092 0.000 1.085 1073 R CA -0.116 55.975 56.100 -0.016 0.000 0.934 1073 R CB -0.028 30.255 30.300 -0.029 0.000 1.034 1073 R HN 0.552 nan 8.270 nan 0.000 0.465 1074 Y N 6.227 126.478 120.300 -0.081 0.000 2.350 1074 Y HA 0.260 4.808 4.550 -0.004 0.000 0.340 1074 Y C -1.618 174.204 175.900 -0.129 0.000 1.006 1074 Y CA -2.218 55.818 58.100 -0.107 0.000 1.166 1074 Y CB 1.055 39.459 38.460 -0.093 0.000 1.168 1074 Y HN 0.604 nan 8.280 nan 0.000 0.502 1075 P HA -0.096 nan 4.420 nan 0.000 0.265 1075 P C 0.526 177.762 177.300 -0.106 0.000 1.187 1075 P CA 0.353 63.374 63.100 -0.131 0.000 0.766 1075 P CB 0.797 32.298 31.700 -0.332 0.000 0.820 1076 D N 1.825 122.226 120.400 0.001 0.000 2.149 1076 D HA -0.280 4.357 4.640 -0.005 0.000 0.194 1076 D C 1.522 177.843 176.300 0.034 0.000 1.001 1076 D CA 1.444 55.461 54.000 0.030 0.000 0.849 1076 D CB -0.199 40.640 40.800 0.065 0.000 0.939 1076 D HN 0.596 nan 8.370 nan 0.000 0.449 1077 H N -0.715 118.383 119.070 0.046 0.000 2.545 1077 H HA 0.003 4.555 4.556 -0.006 0.000 0.282 1077 H C 1.172 176.553 175.328 0.087 0.000 1.020 1077 H CA 0.664 56.743 56.048 0.052 0.000 1.243 1077 H CB -0.284 29.506 29.762 0.046 0.000 1.377 1077 H HN 0.341 nan 8.280 nan 0.000 0.581 1078 M N 1.284 120.721 119.600 -0.272 0.000 2.347 1078 M HA 0.104 4.581 4.480 -0.005 0.000 0.302 1078 M C 1.858 178.212 176.300 0.091 0.000 1.051 1078 M CA -0.130 55.153 55.300 -0.028 0.000 0.988 1078 M CB 0.644 33.132 32.600 -0.188 0.000 1.475 1078 M HN 0.184 nan 8.290 nan 0.000 0.530 1079 K N 0.940 121.339 120.400 -0.002 0.000 2.211 1079 K HA -0.185 4.131 4.320 -0.005 0.000 0.204 1079 K C 1.606 178.109 176.600 -0.161 0.000 1.047 1079 K CA 1.317 57.568 56.287 -0.061 0.000 0.935 1079 K CB -0.366 32.105 32.500 -0.049 0.000 0.728 1079 K HN 0.428 nan 8.250 nan 0.000 0.452 1080 Q N 0.688 120.369 119.800 -0.197 0.000 2.515 1080 Q HA -0.127 4.210 4.340 -0.005 0.000 0.212 1080 Q C 0.398 176.117 176.000 -0.469 0.000 0.970 1080 Q CA 1.115 56.722 55.803 -0.326 0.000 0.941 1080 Q CB -0.187 28.337 28.738 -0.356 0.000 0.998 1080 Q HN 0.614 nan 8.270 nan 0.000 0.518 1081 H N 0.159 119.120 119.070 -0.181 0.000 2.594 1081 H HA 0.181 4.735 4.556 -0.003 0.000 0.279 1081 H C -0.456 174.669 175.328 -0.339 0.000 1.042 1081 H CA -0.191 55.737 56.048 -0.200 0.000 1.177 1081 H CB 0.651 30.259 29.762 -0.257 0.000 1.524 1081 H HN 0.222 nan 8.280 nan 0.000 0.537 1082 D N 1.019 121.118 120.400 -0.502 0.000 2.494 1082 D HA -0.052 4.584 4.640 -0.005 0.000 0.217 1082 D C 1.039 177.108 176.300 -0.386 0.000 1.153 1082 D CA -0.502 52.998 54.000 -0.833 0.000 0.954 1082 D CB -0.406 39.783 40.800 -1.019 0.000 1.034 1082 D HN 0.089 nan 8.370 nan 0.000 0.518 1083 F N 3.152 122.833 119.950 -0.449 0.000 2.134 1083 F HA -0.161 4.362 4.527 -0.006 0.000 0.299 1083 F C 1.211 176.786 175.800 -0.375 0.000 1.097 1083 F CA 1.475 59.210 58.000 -0.443 0.000 1.264 1083 F CB -0.233 38.406 39.000 -0.603 0.000 1.001 1083 F HN 0.239 nan 8.300 nan 0.000 0.479 1084 F N 0.969 120.793 119.950 -0.210 0.000 2.102 1084 F HA -0.154 4.370 4.527 -0.004 0.000 0.298 1084 F C 2.388 178.067 175.800 -0.200 0.000 1.105 1084 F CA 1.755 59.617 58.000 -0.230 0.000 1.239 1084 F CB -0.806 38.162 39.000 -0.053 0.000 0.991 1084 F HN -0.169 nan 8.300 nan 0.000 0.474 1085 K N 0.255 120.584 120.400 -0.118 0.000 2.155 1085 K HA -0.107 4.210 4.320 -0.005 0.000 0.203 1085 K C 2.254 178.819 176.600 -0.058 0.000 1.052 1085 K CA 1.407 57.598 56.287 -0.160 0.000 0.948 1085 K CB -0.402 31.907 32.500 -0.319 0.000 0.728 1085 K HN 0.300 nan 8.250 nan 0.000 0.448 1086 S N 1.078 116.663 115.700 -0.191 0.000 2.419 1086 S HA -0.102 4.365 4.470 -0.005 0.000 0.233 1086 S C 2.146 176.643 174.600 -0.172 0.000 1.016 1086 S CA 0.975 59.067 58.200 -0.180 0.000 0.974 1086 S CB -0.180 62.884 63.200 -0.226 0.000 0.786 1086 S HN 0.273 nan 8.310 nan 0.000 0.492 1087 A N 1.120 123.785 122.820 -0.258 0.000 2.167 1087 A HA 0.354 4.671 4.320 -0.005 0.000 0.214 1087 A C 1.072 178.672 177.584 0.027 0.000 1.151 1087 A CA 0.319 52.264 52.037 -0.154 0.000 0.735 1087 A CB -0.390 18.481 19.000 -0.215 0.000 0.802 1087 A HN 0.501 nan 8.150 nan 0.000 0.467 1088 M N -0.151 119.512 119.600 0.105 0.000 2.288 1088 M HA 0.225 4.701 4.480 -0.005 0.000 0.334 1088 M C -1.676 174.694 176.300 0.117 0.000 1.150 1088 M CA -2.428 52.998 55.300 0.209 0.000 1.118 1088 M CB 0.190 33.066 32.600 0.459 0.000 1.501 1088 M HN -0.042 nan 8.290 nan 0.000 0.462 1089 P HA 0.021 nan 4.420 nan 0.000 0.240 1089 P C 0.581 177.980 177.300 0.164 0.000 1.190 1089 P CA 0.936 64.155 63.100 0.199 0.000 0.781 1089 P CB 0.227 31.956 31.700 0.049 0.000 0.931 1090 E N 0.225 120.479 120.200 0.090 0.000 2.110 1090 E HA 0.090 4.437 4.350 -0.005 0.000 0.193 1090 E C 1.192 177.823 176.600 0.053 0.000 0.988 1090 E CA 0.918 57.356 56.400 0.064 0.000 0.804 1090 E CB -0.364 29.364 29.700 0.046 0.000 0.745 1090 E HN 0.285 nan 8.360 nan 0.000 0.458 1091 G N -0.124 108.709 108.800 0.055 0.000 2.526 1091 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.250 1091 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.250 1091 G C -1.210 173.734 174.900 0.073 0.000 1.289 1091 G CA -0.452 44.637 45.100 -0.019 0.000 0.947 1091 G HN 0.237 nan 8.290 nan 0.000 0.517 1092 Y N -3.021 117.342 120.300 0.105 0.000 2.588 1092 Y HA 0.764 5.310 4.550 -0.006 0.000 0.343 1092 Y C -0.191 175.807 175.900 0.163 0.000 1.065 1092 Y CA -1.593 56.603 58.100 0.161 0.000 1.038 1092 Y CB 1.100 39.718 38.460 0.264 0.000 1.297 1092 Y HN 0.755 nan 8.280 nan 0.000 0.467 1093 V N 2.648 122.800 119.914 0.396 0.000 2.439 1093 V HA 0.374 4.490 4.120 -0.005 0.000 0.282 1093 V C -0.469 175.858 176.094 0.389 0.000 1.039 1093 V CA -0.503 61.974 62.300 0.293 0.000 0.913 1093 V CB 1.204 33.140 31.823 0.188 0.000 0.983 1093 V HN 0.838 nan 8.190 nan 0.000 0.460 1094 Q N 3.692 123.705 119.800 0.355 0.000 2.333 1094 Q HA 0.500 4.836 4.340 -0.005 0.000 0.268 1094 Q C -0.930 175.198 176.000 0.213 0.000 1.007 1094 Q CA -0.477 55.522 55.803 0.328 0.000 0.810 1094 Q CB 1.608 30.600 28.738 0.424 0.000 1.264 1094 Q HN 0.811 nan 8.270 nan 0.000 0.452 1095 E N 3.218 123.521 120.200 0.171 0.000 2.199 1095 E HA 0.547 4.894 4.350 -0.005 0.000 0.269 1095 E C -1.030 175.643 176.600 0.121 0.000 0.899 1095 E CA -0.790 55.685 56.400 0.125 0.000 0.772 1095 E CB 2.020 31.778 29.700 0.097 0.000 1.155 1095 E HN 0.432 nan 8.360 nan 0.000 0.408 1096 R N 1.010 121.567 120.500 0.095 0.000 2.771 1096 R HA 0.515 4.852 4.340 -0.005 0.000 0.274 1096 R C -1.051 175.247 176.300 -0.003 0.000 0.987 1096 R CA -0.831 55.310 56.100 0.069 0.000 0.908 1096 R CB 2.424 32.772 30.300 0.079 0.000 1.213 1096 R HN 0.402 nan 8.270 nan 0.000 0.468 1097 T N 2.544 117.064 114.554 -0.058 0.000 2.792 1097 T HA 0.515 4.862 4.350 -0.005 0.000 0.280 1097 T C -0.035 174.447 174.700 -0.364 0.000 0.990 1097 T CA -0.498 61.443 62.100 -0.265 0.000 0.960 1097 T CB 0.979 69.594 68.868 -0.421 0.000 0.939 1097 T HN 0.316 nan 8.240 nan 0.000 0.439 1098 I N 3.506 123.788 120.570 -0.481 0.000 2.382 1098 I HA 0.376 4.542 4.170 -0.005 0.000 0.285 1098 I C -0.887 174.828 176.117 -0.670 0.000 1.007 1098 I CA -0.726 60.191 61.300 -0.639 0.000 1.142 1098 I CB 0.919 38.479 38.000 -0.734 0.000 1.289 1098 I HN 0.550 nan 8.210 nan 0.000 0.453 1099 F N 6.024 125.759 119.950 -0.358 0.000 2.390 1099 F HA 0.376 4.899 4.527 -0.006 0.000 0.361 1099 F C 0.001 175.581 175.800 -0.367 0.000 1.124 1099 F CA -0.403 57.444 58.000 -0.256 0.000 1.149 1099 F CB 0.420 39.339 39.000 -0.134 0.000 1.160 1099 F HN 0.243 nan 8.300 nan 0.000 0.501 1100 F N 3.228 123.158 119.950 -0.033 0.000 2.421 1100 F HA 0.210 4.734 4.527 -0.005 0.000 0.358 1100 F C 0.734 176.529 175.800 -0.010 0.000 1.115 1100 F CA -0.792 57.194 58.000 -0.022 0.000 1.160 1100 F CB 0.639 39.621 39.000 -0.030 0.000 1.123 1100 F HN 0.345 nan 8.300 nan 0.000 0.508 1101 K N 4.093 124.574 120.400 0.135 0.000 2.484 1101 K HA -0.075 4.242 4.320 -0.005 0.000 0.280 1101 K C 0.158 176.800 176.600 0.070 0.000 1.013 1101 K CA 0.306 56.637 56.287 0.073 0.000 1.029 1101 K CB 0.181 32.709 32.500 0.047 0.000 0.902 1101 K HN 0.725 nan 8.250 nan 0.000 0.481 1102 D N 1.886 122.304 120.400 0.031 0.000 2.911 1102 D HA -0.215 4.421 4.640 -0.005 0.000 0.227 1102 D C -0.396 175.910 176.300 0.010 0.000 1.164 1102 D CA 1.333 55.342 54.000 0.015 0.000 0.782 1102 D CB -0.443 40.369 40.800 0.020 0.000 1.094 1102 D HN 0.701 nan 8.370 nan 0.000 0.425 1103 D N -2.027 118.369 120.400 -0.007 0.000 3.236 1103 D HA 0.531 5.167 4.640 -0.005 0.000 0.325 1103 D C 0.605 176.726 176.300 -0.298 0.000 1.352 1103 D CA 0.275 54.222 54.000 -0.088 0.000 0.979 1103 D CB 0.593 41.399 40.800 0.011 0.000 1.410 1103 D HN 0.010 nan 8.370 nan 0.000 0.588 1104 G N -0.772 107.484 108.800 -0.907 0.000 2.508 1104 G HA2 0.491 4.447 3.960 -0.005 0.000 0.278 1104 G HA3 0.491 4.447 3.960 -0.005 0.000 0.278 1104 G C -0.489 173.874 174.900 -0.894 0.000 1.389 1104 G CA -0.299 43.960 45.100 -1.402 0.000 1.050 1104 G HN 0.648 nan 8.290 nan 0.000 0.522 1105 N N -2.661 115.706 118.700 -0.555 0.000 2.229 1105 N HA 0.470 5.207 4.740 -0.005 0.000 0.298 1105 N C -1.756 173.943 175.510 0.314 0.000 1.114 1105 N CA -0.826 52.162 53.050 -0.103 0.000 0.776 1105 N CB 1.688 39.992 38.487 -0.306 0.000 1.501 1105 N HN 0.311 nan 8.380 nan 0.000 0.474 1106 Y N 0.306 120.746 120.300 0.233 0.000 2.323 1106 Y HA 0.468 5.015 4.550 -0.006 0.000 0.331 1106 Y C 0.106 175.985 175.900 -0.034 0.000 1.092 1106 Y CA -1.011 57.191 58.100 0.171 0.000 1.150 1106 Y CB 1.401 39.992 38.460 0.217 0.000 1.200 1106 Y HN 0.414 nan 8.280 nan 0.000 0.472 1107 K N 1.939 122.424 120.400 0.141 0.000 2.323 1107 K HA 0.562 4.879 4.320 -0.005 0.000 0.259 1107 K C -0.598 176.029 176.600 0.045 0.000 0.947 1107 K CA -0.701 55.607 56.287 0.036 0.000 0.819 1107 K CB 1.780 34.280 32.500 0.001 0.000 1.109 1107 K HN 0.752 nan 8.250 nan 0.000 0.429 1108 T N -0.068 114.513 114.554 0.046 0.000 2.893 1108 T HA 0.528 4.875 4.350 -0.005 0.000 0.291 1108 T C -0.645 174.090 174.700 0.057 0.000 1.028 1108 T CA -1.026 61.102 62.100 0.047 0.000 0.995 1108 T CB 1.948 70.861 68.868 0.074 0.000 1.051 1108 T HN 0.570 nan 8.240 nan 0.000 0.470 1109 R N 1.141 121.672 120.500 0.050 0.000 2.532 1109 R HA 0.719 5.055 4.340 -0.005 0.000 0.297 1109 R C -1.503 174.838 176.300 0.069 0.000 0.984 1109 R CA -0.609 55.531 56.100 0.067 0.000 0.884 1109 R CB 1.566 31.896 30.300 0.050 0.000 1.182 1109 R HN 1.019 nan 8.270 nan 0.000 0.442 1110 A N 3.545 126.426 122.820 0.101 0.000 2.454 1110 A HA 0.529 4.846 4.320 -0.005 0.000 0.302 1110 A C -1.258 176.383 177.584 0.094 0.000 1.079 1110 A CA -0.754 51.339 52.037 0.094 0.000 0.731 1110 A CB 1.751 20.822 19.000 0.119 0.000 1.299 1110 A HN 0.771 nan 8.150 nan 0.000 0.413 1111 E N 0.731 120.960 120.200 0.048 0.000 2.165 1111 E HA 0.501 4.848 4.350 -0.005 0.000 0.266 1111 E C -1.394 175.166 176.600 -0.066 0.000 0.889 1111 E CA -0.650 55.755 56.400 0.008 0.000 0.756 1111 E CB 2.202 31.909 29.700 0.012 0.000 1.131 1111 E HN 0.340 nan 8.360 nan 0.000 0.411 1112 V N 4.663 124.447 119.914 -0.216 0.000 2.357 1112 V HA 0.409 4.526 4.120 -0.005 0.000 0.284 1112 V C -0.165 175.706 176.094 -0.371 0.000 1.018 1112 V CA -0.521 61.571 62.300 -0.345 0.000 0.841 1112 V CB 0.704 32.171 31.823 -0.594 0.000 0.991 1112 V HN 0.670 nan 8.190 nan 0.000 0.437 1113 K N 3.328 123.588 120.400 -0.233 0.000 2.578 1113 K HA 0.610 4.927 4.320 -0.005 0.000 0.287 1113 K C -1.518 174.976 176.600 -0.176 0.000 1.010 1113 K CA -0.943 55.255 56.287 -0.149 0.000 0.889 1113 K CB 1.540 34.012 32.500 -0.046 0.000 1.514 1113 K HN 0.194 nan 8.250 nan 0.000 0.424 1114 F N 1.447 121.381 119.950 -0.027 0.000 2.412 1114 F HA 0.216 4.740 4.527 -0.005 0.000 0.348 1114 F C 0.362 176.153 175.800 -0.017 0.000 1.102 1114 F CA 0.067 58.051 58.000 -0.026 0.000 1.196 1114 F CB 1.085 40.053 39.000 -0.054 0.000 1.144 1114 F HN 0.313 nan 8.300 nan 0.000 0.541 1115 E N 3.072 123.371 120.200 0.166 0.000 2.183 1115 E HA 0.354 4.701 4.350 -0.005 0.000 0.250 1115 E C 0.700 177.374 176.600 0.124 0.000 0.901 1115 E CA -0.032 56.434 56.400 0.110 0.000 0.741 1115 E CB 1.059 30.794 29.700 0.058 0.000 1.182 1115 E HN 0.824 nan 8.360 nan 0.000 0.425 1116 G N 4.581 113.445 108.800 0.106 0.000 2.583 1116 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.292 1116 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.292 1116 G C 0.604 175.570 174.900 0.110 0.000 1.203 1116 G CA 0.425 45.566 45.100 0.069 0.000 0.987 1116 G HN 0.498 nan 8.290 nan 0.000 0.554 1117 D N 1.218 121.671 120.400 0.090 0.000 2.347 1117 D HA 0.171 4.808 4.640 -0.005 0.000 0.215 1117 D C 1.259 177.714 176.300 0.257 0.000 0.976 1117 D CA 1.319 55.386 54.000 0.111 0.000 0.884 1117 D CB -0.098 40.731 40.800 0.049 0.000 0.915 1117 D HN 0.346 nan 8.370 nan 0.000 0.526 1118 T N 1.770 116.459 114.554 0.226 0.000 2.767 1118 T HA 0.205 4.552 4.350 -0.005 0.000 0.288 1118 T C 0.050 174.771 174.700 0.035 0.000 0.963 1118 T CA -0.640 61.542 62.100 0.137 0.000 1.019 1118 T CB 1.742 70.649 68.868 0.065 0.000 0.923 1118 T HN -0.089 nan 8.240 nan 0.000 0.468 1119 L N 5.752 126.893 121.223 -0.137 0.000 2.315 1119 L HA 0.460 4.797 4.340 -0.005 0.000 0.283 1119 L C -0.829 175.954 176.870 -0.145 0.000 1.089 1119 L CA -0.133 54.444 54.840 -0.438 0.000 0.833 1119 L CB 0.422 42.283 42.059 -0.330 0.000 1.170 1119 L HN 0.382 nan 8.230 nan 0.000 0.442 1120 V N 5.458 125.280 119.914 -0.154 0.000 2.459 1120 V HA 0.356 4.473 4.120 -0.005 0.000 0.295 1120 V C -0.015 176.053 176.094 -0.044 0.000 1.029 1120 V CA -0.844 61.423 62.300 -0.054 0.000 0.874 1120 V CB 1.817 33.620 31.823 -0.033 0.000 0.985 1120 V HN 0.772 nan 8.190 nan 0.000 0.438 1121 N N 4.323 123.033 118.700 0.017 0.000 2.558 1121 N HA 0.376 5.112 4.740 -0.005 0.000 0.242 1121 N C -0.574 174.968 175.510 0.054 0.000 0.979 1121 N CA -0.465 52.609 53.050 0.041 0.000 0.931 1121 N CB 0.790 39.338 38.487 0.102 0.000 1.122 1121 N HN 0.585 nan 8.380 nan 0.000 0.508 1122 R N 3.285 123.805 120.500 0.033 0.000 2.295 1122 R HA 0.563 4.899 4.340 -0.005 0.000 0.324 1122 R C -0.477 175.845 176.300 0.036 0.000 0.968 1122 R CA -0.497 55.623 56.100 0.033 0.000 0.837 1122 R CB 1.129 31.440 30.300 0.018 0.000 1.133 1122 R HN 0.501 nan 8.270 nan 0.000 0.450 1123 I N 1.851 122.440 120.570 0.032 0.000 2.608 1123 I HA 0.247 4.413 4.170 -0.005 0.000 0.295 1123 I C -0.251 175.856 176.117 -0.016 0.000 1.049 1123 I CA -0.780 60.534 61.300 0.024 0.000 1.063 1123 I CB 2.313 40.335 38.000 0.037 0.000 1.248 1123 I HN 0.572 nan 8.210 nan 0.000 0.424 1124 E N 6.727 126.914 120.200 -0.022 0.000 2.187 1124 E HA 0.690 5.037 4.350 -0.005 0.000 0.268 1124 E C -1.557 175.002 176.600 -0.069 0.000 0.896 1124 E CA -0.846 55.517 56.400 -0.061 0.000 0.766 1124 E CB 2.960 32.634 29.700 -0.043 0.000 1.142 1124 E HN 0.573 nan 8.360 nan 0.000 0.408 1125 L N 2.519 123.660 121.223 -0.136 0.000 2.385 1125 L HA 0.592 4.929 4.340 -0.005 0.000 0.273 1125 L C -1.454 175.327 176.870 -0.149 0.000 0.990 1125 L CA -0.849 53.903 54.840 -0.145 0.000 0.821 1125 L CB 1.697 43.621 42.059 -0.224 0.000 1.279 1125 L HN 0.539 nan 8.230 nan 0.000 0.412 1126 K N 3.295 123.659 120.400 -0.061 0.000 2.463 1126 K HA 0.731 5.048 4.320 -0.005 0.000 0.255 1126 K C -0.781 175.884 176.600 0.109 0.000 0.942 1126 K CA -0.323 55.962 56.287 -0.005 0.000 0.814 1126 K CB 2.006 34.512 32.500 0.009 0.000 1.122 1126 K HN 0.655 nan 8.250 nan 0.000 0.425 1127 G N 4.643 113.549 108.800 0.177 0.000 2.470 1127 G HA2 0.683 4.639 3.960 -0.005 0.000 0.320 1127 G HA3 0.683 4.639 3.960 -0.005 0.000 0.320 1127 G C -0.784 174.365 174.900 0.414 0.000 1.245 1127 G CA -0.779 44.604 45.100 0.471 0.000 0.935 1127 G HN 0.718 nan 8.290 nan 0.000 0.476 1128 I N -1.326 119.479 120.570 0.392 0.000 3.074 1128 I HA 0.699 4.866 4.170 -0.005 0.000 0.310 1128 I C -0.495 175.669 176.117 0.078 0.000 1.153 1128 I CA -1.052 60.390 61.300 0.235 0.000 0.993 1128 I CB 2.703 40.770 38.000 0.111 0.000 1.237 1128 I HN 0.449 nan 8.210 nan 0.000 0.443 1129 D N 0.859 121.293 120.400 0.057 0.000 3.068 1129 D HA -0.182 4.455 4.640 -0.005 0.000 0.218 1129 D C -0.570 175.638 176.300 -0.154 0.000 1.145 1129 D CA 1.054 55.019 54.000 -0.058 0.000 0.896 1129 D CB -1.413 39.323 40.800 -0.106 0.000 1.105 1129 D HN 0.441 nan 8.370 nan 0.000 0.423 1130 F N 0.922 120.887 119.950 0.025 0.000 2.382 1130 F HA 0.255 4.779 4.527 -0.006 0.000 0.331 1130 F C 1.624 177.418 175.800 -0.010 0.000 1.121 1130 F CA -0.084 57.909 58.000 -0.012 0.000 1.183 1130 F CB 0.677 39.651 39.000 -0.043 0.000 1.207 1130 F HN -0.412 nan 8.300 nan 0.000 0.555 1131 K N 2.036 122.529 120.400 0.155 0.000 2.297 1131 K HA 0.059 4.376 4.320 -0.005 0.000 0.286 1131 K C 0.794 177.439 176.600 0.075 0.000 1.053 1131 K CA -0.415 55.922 56.287 0.085 0.000 0.940 1131 K CB 0.948 33.476 32.500 0.047 0.000 1.019 1131 K HN 0.518 nan 8.250 nan 0.000 0.475 1132 E N 1.905 122.143 120.200 0.063 0.000 2.160 1132 E HA -0.180 4.166 4.350 -0.005 0.000 0.195 1132 E C 0.423 177.025 176.600 0.003 0.000 0.991 1132 E CA 1.382 57.807 56.400 0.042 0.000 0.810 1132 E CB 0.115 29.853 29.700 0.064 0.000 0.742 1132 E HN 0.641 nan 8.360 nan 0.000 0.466 1133 D N -1.320 119.087 120.400 0.011 0.000 2.501 1133 D HA 0.147 4.783 4.640 -0.005 0.000 0.226 1133 D C 0.835 177.134 176.300 -0.002 0.000 1.198 1133 D CA -0.159 53.842 54.000 0.002 0.000 0.830 1133 D CB -0.275 40.532 40.800 0.011 0.000 1.014 1133 D HN -0.024 nan 8.370 nan 0.000 0.496 1134 G N 0.106 108.904 108.800 -0.004 0.000 2.535 1134 G HA2 0.041 3.998 3.960 -0.005 0.000 0.282 1134 G HA3 0.041 3.998 3.960 -0.005 0.000 0.282 1134 G C 0.902 175.782 174.900 -0.034 0.000 1.350 1134 G CA -0.594 44.505 45.100 -0.001 0.000 1.039 1134 G HN -0.017 nan 8.290 nan 0.000 0.509 1135 N N -0.907 117.778 118.700 -0.026 0.000 2.309 1135 N HA -0.081 4.656 4.740 -0.005 0.000 0.182 1135 N C 1.971 177.396 175.510 -0.142 0.000 1.018 1135 N CA 0.742 53.764 53.050 -0.048 0.000 0.876 1135 N CB -0.024 38.461 38.487 -0.003 0.000 0.972 1135 N HN 0.348 nan 8.380 nan 0.000 0.434 1136 I N 0.462 120.908 120.570 -0.208 0.000 2.405 1136 I HA -0.038 4.129 4.170 -0.005 0.000 0.236 1136 I C 2.140 177.941 176.117 -0.526 0.000 1.071 1136 I CA 0.491 61.546 61.300 -0.408 0.000 1.398 1136 I CB -0.416 37.250 38.000 -0.557 0.000 1.162 1136 I HN -0.067 nan 8.210 nan 0.000 0.432 1137 L N 0.335 121.305 121.223 -0.422 0.000 2.275 1137 L HA -0.054 4.283 4.340 -0.005 0.000 0.215 1137 L C 2.145 178.807 176.870 -0.346 0.000 1.119 1137 L CA 1.165 55.731 54.840 -0.456 0.000 0.790 1137 L CB -0.862 41.018 42.059 -0.299 0.000 0.919 1137 L HN 0.415 nan 8.230 nan 0.000 0.443 1138 G N -2.746 105.929 108.800 -0.208 0.000 2.985 1138 G HA2 -0.067 3.890 3.960 -0.005 0.000 0.209 1138 G HA3 -0.067 3.890 3.960 -0.005 0.000 0.209 1138 G C 0.288 175.195 174.900 0.011 0.000 1.165 1138 G CA -0.275 44.786 45.100 -0.065 0.000 0.776 1138 G HN 0.549 nan 8.290 nan 0.000 0.541 1139 H N -0.278 118.721 119.070 -0.117 0.000 2.672 1139 H HA -0.113 4.440 4.556 -0.005 0.000 0.325 1139 H C 0.528 175.826 175.328 -0.050 0.000 1.158 1139 H CA 1.235 57.224 56.048 -0.098 0.000 1.134 1139 H CB -1.151 28.552 29.762 -0.097 0.000 1.553 1139 H HN 0.489 nan 8.280 nan 0.000 0.419 1140 K N 0.748 121.160 120.400 0.020 0.000 2.399 1140 K HA 0.296 4.613 4.320 -0.005 0.000 0.204 1140 K C 0.688 177.312 176.600 0.041 0.000 1.023 1140 K CA -0.018 56.288 56.287 0.033 0.000 1.127 1140 K CB 1.112 33.623 32.500 0.017 0.000 0.856 1140 K HN 0.167 nan 8.250 nan 0.000 0.514 1141 L N 1.654 122.903 121.223 0.043 0.000 2.322 1141 L HA 0.271 4.608 4.340 -0.005 0.000 0.279 1141 L C 0.327 177.263 176.870 0.109 0.000 1.036 1141 L CA -0.771 54.107 54.840 0.063 0.000 0.807 1141 L CB 1.254 43.324 42.059 0.017 0.000 1.226 1141 L HN 0.082 nan 8.230 nan 0.000 0.433 1142 E N 0.831 121.102 120.200 0.119 0.000 2.383 1142 E HA -0.028 4.319 4.350 -0.005 0.000 0.264 1142 E C -1.057 175.664 176.600 0.203 0.000 1.050 1142 E CA -0.181 56.307 56.400 0.147 0.000 0.896 1142 E CB 0.747 30.517 29.700 0.117 0.000 0.982 1142 E HN 0.336 nan 8.360 nan 0.000 0.424 1143 Y N 4.788 125.147 120.300 0.098 0.000 2.570 1143 Y HA 0.077 4.624 4.550 -0.005 0.000 0.336 1143 Y C -0.774 175.200 175.900 0.124 0.000 1.284 1143 Y CA -0.252 57.917 58.100 0.115 0.000 1.761 1143 Y CB -0.801 37.706 38.460 0.079 0.000 1.724 1143 Y HN 0.500 nan 8.280 nan 0.000 0.455 1144 N N 1.300 119.987 118.700 -0.023 0.000 3.179 1144 N HA 0.385 5.122 4.740 -0.005 0.000 0.250 1144 N C -2.344 173.259 175.510 0.155 0.000 1.507 1144 N CA -0.993 52.062 53.050 0.010 0.000 0.883 1144 N CB 1.254 39.779 38.487 0.063 0.000 1.435 1144 N HN 0.144 nan 8.380 nan 0.000 0.532 1145 Y N -1.152 119.151 120.300 0.006 0.000 2.609 1145 Y HA 0.541 5.087 4.550 -0.005 0.000 0.336 1145 Y C -1.187 174.742 175.900 0.048 0.000 1.129 1145 Y CA -0.583 57.557 58.100 0.066 0.000 1.040 1145 Y CB 2.149 40.644 38.460 0.058 0.000 1.310 1145 Y HN 0.835 nan 8.280 nan 0.000 0.460 1146 N N -0.302 118.380 118.700 -0.031 0.000 2.453 1146 N HA 0.592 5.329 4.740 -0.005 0.000 0.290 1146 N C -1.561 173.845 175.510 -0.173 0.000 1.250 1146 N CA -0.933 52.048 53.050 -0.116 0.000 0.815 1146 N CB 1.683 40.013 38.487 -0.261 0.000 1.381 1146 N HN 0.373 nan 8.380 nan 0.000 0.510 1147 S N 0.155 115.698 115.700 -0.261 0.000 2.584 1147 S HA 0.322 4.788 4.470 -0.005 0.000 0.273 1147 S C -0.864 173.389 174.600 -0.579 0.000 1.311 1147 S CA -0.285 57.791 58.200 -0.206 0.000 1.034 1147 S CB 0.119 63.272 63.200 -0.078 0.000 0.939 1147 S HN 0.391 nan 8.310 nan 0.000 0.513 1148 H N 0.967 120.069 119.070 0.054 0.000 3.012 1148 H HA 0.368 4.921 4.556 -0.005 0.000 0.367 1148 H C -1.015 174.291 175.328 -0.037 0.000 1.211 1148 H CA -0.839 55.197 56.048 -0.020 0.000 1.139 1148 H CB 1.397 31.110 29.762 -0.081 0.000 1.838 1148 H HN 0.456 nan 8.280 nan 0.000 0.550 1149 N N 0.713 119.412 118.700 -0.001 0.000 2.443 1149 N HA 0.312 5.049 4.740 -0.005 0.000 0.295 1149 N C -0.637 174.610 175.510 -0.439 0.000 1.076 1149 N CA -0.489 52.415 53.050 -0.244 0.000 0.919 1149 N CB 2.245 40.392 38.487 -0.565 0.000 1.176 1149 N HN 0.174 nan 8.380 nan 0.000 0.487 1150 V N 3.127 122.763 119.914 -0.464 0.000 2.407 1150 V HA 0.322 4.439 4.120 -0.005 0.000 0.291 1150 V C -0.998 174.891 176.094 -0.341 0.000 1.018 1150 V CA -0.681 61.354 62.300 -0.442 0.000 0.842 1150 V CB 0.304 31.835 31.823 -0.487 0.000 0.996 1150 V HN 0.499 nan 8.190 nan 0.000 0.426 1151 Y N 5.201 125.555 120.300 0.089 0.000 2.341 1151 Y HA 0.623 5.169 4.550 -0.006 0.000 0.340 1151 Y C 0.281 176.191 175.900 0.017 0.000 0.997 1151 Y CA -0.445 57.690 58.100 0.058 0.000 1.149 1151 Y CB 1.240 39.724 38.460 0.040 0.000 1.171 1151 Y HN 0.440 nan 8.280 nan 0.000 0.494 1152 I N 5.806 126.389 120.570 0.023 0.000 2.433 1152 I HA 0.514 4.681 4.170 -0.005 0.000 0.292 1152 I C -0.345 175.753 176.117 -0.030 0.000 1.001 1152 I CA -0.805 60.455 61.300 -0.067 0.000 1.119 1152 I CB 1.441 39.273 38.000 -0.280 0.000 1.289 1152 I HN 0.613 nan 8.210 nan 0.000 0.438 1153 M N 4.193 123.793 119.600 0.000 0.000 2.631 1153 M HA 0.830 5.307 4.480 -0.005 0.000 0.288 1153 M C -1.058 175.228 176.300 -0.023 0.000 1.260 1153 M CA -0.859 54.453 55.300 0.021 0.000 0.842 1153 M CB 2.097 34.718 32.600 0.034 0.000 1.743 1153 M HN 0.461 nan 8.290 nan 0.000 0.461 1154 A N 0.977 123.795 122.820 -0.003 0.000 2.425 1154 A HA 0.397 4.714 4.320 -0.005 0.000 0.249 1154 A C -0.765 176.791 177.584 -0.047 0.000 1.084 1154 A CA 0.030 52.042 52.037 -0.041 0.000 0.781 1154 A CB 0.035 19.037 19.000 0.003 0.000 1.019 1154 A HN 0.808 nan 8.150 nan 0.000 0.490 1155 D N 1.309 121.660 120.400 -0.081 0.000 2.432 1155 D HA 0.301 4.938 4.640 -0.005 0.000 0.265 1155 D C 0.674 176.951 176.300 -0.039 0.000 1.160 1155 D CA -0.323 53.646 54.000 -0.053 0.000 0.911 1155 D CB 0.547 41.308 40.800 -0.066 0.000 1.052 1155 D HN 0.464 nan 8.370 nan 0.000 0.508 1156 K N 0.775 121.166 120.400 -0.015 0.000 2.209 1156 K HA -0.097 4.220 4.320 -0.005 0.000 0.204 1156 K C 1.814 178.417 176.600 0.005 0.000 1.048 1156 K CA 1.070 57.356 56.287 -0.001 0.000 0.940 1156 K CB 0.303 32.807 32.500 0.006 0.000 0.729 1156 K HN 0.464 nan 8.250 nan 0.000 0.451 1157 Q N 0.359 120.161 119.800 0.003 0.000 2.124 1157 Q HA -0.116 4.220 4.340 -0.005 0.000 0.202 1157 Q C 1.240 177.248 176.000 0.013 0.000 0.977 1157 Q CA 1.042 56.850 55.803 0.009 0.000 0.850 1157 Q CB 0.095 28.838 28.738 0.009 0.000 0.901 1157 Q HN 0.179 nan 8.270 nan 0.000 0.429 1158 K N 0.369 120.774 120.400 0.009 0.000 2.358 1158 K HA 0.047 4.364 4.320 -0.005 0.000 0.197 1158 K C 0.055 176.675 176.600 0.033 0.000 1.025 1158 K CA -0.177 56.121 56.287 0.020 0.000 1.104 1158 K CB 0.322 32.830 32.500 0.013 0.000 0.855 1158 K HN 0.100 nan 8.250 nan 0.000 0.531 1159 N N 0.778 119.495 118.700 0.028 0.000 2.740 1159 N HA -0.168 4.569 4.740 -0.005 0.000 0.248 1159 N C -0.335 175.222 175.510 0.077 0.000 1.062 1159 N CA 1.024 54.107 53.050 0.055 0.000 0.704 1159 N CB -0.937 37.595 38.487 0.076 0.000 0.968 1159 N HN 0.474 nan 8.380 nan 0.000 0.547 1160 G N -1.033 107.734 108.800 -0.055 0.000 2.896 1160 G HA2 0.740 4.697 3.960 -0.005 0.000 0.247 1160 G HA3 0.740 4.697 3.960 -0.005 0.000 0.247 1160 G C -0.688 173.915 174.900 -0.494 0.000 1.187 1160 G CA -0.247 44.661 45.100 -0.320 0.000 0.837 1160 G HN 0.630 nan 8.290 nan 0.000 0.559 1161 I N -2.818 117.380 120.570 -0.620 0.000 2.969 1161 I HA 0.741 4.908 4.170 -0.005 0.000 0.307 1161 I C -1.285 174.695 176.117 -0.228 0.000 1.149 1161 I CA -1.219 59.813 61.300 -0.446 0.000 1.008 1161 I CB 2.672 40.293 38.000 -0.632 0.000 1.232 1161 I HN 0.116 nan 8.210 nan 0.000 0.435 1162 K N 2.822 123.153 120.400 -0.114 0.000 2.259 1162 K HA 0.778 5.095 4.320 -0.005 0.000 0.252 1162 K C -1.418 175.197 176.600 0.024 0.000 0.936 1162 K CA -0.826 55.450 56.287 -0.019 0.000 0.810 1162 K CB 3.024 35.530 32.500 0.011 0.000 1.143 1162 K HN 0.539 nan 8.250 nan 0.000 0.427 1163 V N 2.174 122.139 119.914 0.085 0.000 2.760 1163 V HA 0.398 4.515 4.120 -0.005 0.000 0.309 1163 V C -1.087 175.103 176.094 0.160 0.000 1.077 1163 V CA -1.042 61.353 62.300 0.160 0.000 0.910 1163 V CB 2.126 34.092 31.823 0.239 0.000 1.008 1163 V HN 0.804 nan 8.190 nan 0.000 0.424 1164 N N 3.446 122.268 118.700 0.204 0.000 2.287 1164 N HA 0.884 5.621 4.740 -0.005 0.000 0.289 1164 N C -1.164 174.519 175.510 0.288 0.000 1.066 1164 N CA -0.599 52.478 53.050 0.044 0.000 0.841 1164 N CB 2.536 40.969 38.487 -0.089 0.000 1.599 1164 N HN 0.727 nan 8.380 nan 0.000 0.476 1165 F N -1.850 118.058 119.950 -0.070 0.000 2.807 1165 F HA 0.585 5.109 4.527 -0.006 0.000 0.316 1165 F C -1.803 173.921 175.800 -0.127 0.000 1.162 1165 F CA -1.203 56.766 58.000 -0.052 0.000 0.910 1165 F CB 1.355 40.285 39.000 -0.117 0.000 1.314 1165 F HN 0.025 nan 8.300 nan 0.000 0.454 1166 K N 2.069 122.482 120.400 0.021 0.000 2.324 1166 K HA 0.681 4.998 4.320 -0.005 0.000 0.253 1166 K C -1.549 174.925 176.600 -0.209 0.000 0.932 1166 K CA -0.877 55.347 56.287 -0.105 0.000 0.799 1166 K CB 2.569 35.040 32.500 -0.049 0.000 1.154 1166 K HN 0.454 nan 8.250 nan 0.000 0.425 1167 I N 2.678 123.057 120.570 -0.319 0.000 2.433 1167 I HA 0.344 4.510 4.170 -0.005 0.000 0.292 1167 I C -0.205 175.673 176.117 -0.399 0.000 1.001 1167 I CA -0.711 60.243 61.300 -0.577 0.000 1.119 1167 I CB 1.629 39.264 38.000 -0.609 0.000 1.289 1167 I HN 0.501 nan 8.210 nan 0.000 0.438 1168 R N 5.300 125.634 120.500 -0.275 0.000 2.272 1168 R HA 0.349 4.686 4.340 -0.005 0.000 0.323 1168 R C -0.487 175.707 176.300 -0.176 0.000 1.002 1168 R CA -0.705 55.301 56.100 -0.156 0.000 0.900 1168 R CB 0.842 31.125 30.300 -0.028 0.000 1.151 1168 R HN 0.500 nan 8.270 nan 0.000 0.507 1169 H N 1.475 120.549 119.070 0.006 0.000 2.629 1169 H HA 0.122 4.675 4.556 -0.005 0.000 0.357 1169 H C 0.083 175.427 175.328 0.028 0.000 1.121 1169 H CA -0.009 56.046 56.048 0.011 0.000 1.406 1169 H CB 0.879 30.691 29.762 0.083 0.000 1.456 1169 H HN 0.343 nan 8.280 nan 0.000 0.579 1170 N N 2.938 121.732 118.700 0.157 0.000 2.419 1170 N HA 0.175 4.912 4.740 -0.005 0.000 0.264 1170 N C 0.317 175.889 175.510 0.104 0.000 1.031 1170 N CA -0.222 52.889 53.050 0.101 0.000 0.951 1170 N CB 1.336 39.868 38.487 0.076 0.000 1.101 1170 N HN 0.391 nan 8.380 nan 0.000 0.488 1171 I N 1.206 121.826 120.570 0.084 0.000 2.581 1171 I HA -0.009 4.158 4.170 -0.005 0.000 0.288 1171 I C 1.996 178.149 176.117 0.059 0.000 1.047 1171 I CA -0.428 60.913 61.300 0.070 0.000 1.374 1171 I CB 0.979 39.015 38.000 0.060 0.000 1.423 1171 I HN 0.578 nan 8.210 nan 0.000 0.549 1172 E N 2.954 123.186 120.200 0.055 0.000 2.333 1172 E HA -0.248 4.099 4.350 -0.005 0.000 0.198 1172 E C 0.604 177.228 176.600 0.040 0.000 1.007 1172 E CA 1.280 57.711 56.400 0.050 0.000 0.845 1172 E CB -0.210 29.519 29.700 0.048 0.000 0.766 1172 E HN 0.789 nan 8.360 nan 0.000 0.507 1173 D N -0.251 120.171 120.400 0.036 0.000 2.328 1173 D HA 0.082 4.719 4.640 -0.005 0.000 0.226 1173 D C 1.341 177.659 176.300 0.029 0.000 1.066 1173 D CA 0.607 54.625 54.000 0.030 0.000 0.861 1173 D CB 0.441 41.257 40.800 0.026 0.000 0.912 1173 D HN 0.353 nan 8.370 nan 0.000 0.521 1174 G N -0.730 108.090 108.800 0.034 0.000 2.194 1174 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.236 1174 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.236 1174 G C 0.471 175.389 174.900 0.031 0.000 0.987 1174 G CA 0.319 45.437 45.100 0.031 0.000 0.635 1174 G HN 0.600 nan 8.290 nan 0.000 0.520 1175 S N -1.283 114.438 115.700 0.034 0.000 2.632 1175 S HA 0.726 5.193 4.470 -0.005 0.000 0.267 1175 S C 0.312 174.939 174.600 0.044 0.000 1.193 1175 S CA 0.365 58.585 58.200 0.034 0.000 1.003 1175 S CB 1.264 64.484 63.200 0.033 0.000 1.073 1175 S HN 0.952 nan 8.310 nan 0.000 0.553 1176 V N 2.193 122.135 119.914 0.046 0.000 2.588 1176 V HA 0.472 4.589 4.120 -0.005 0.000 0.304 1176 V C -0.899 175.241 176.094 0.076 0.000 1.042 1176 V CA -0.677 61.656 62.300 0.056 0.000 0.877 1176 V CB 1.574 33.417 31.823 0.034 0.000 0.996 1176 V HN 0.805 nan 8.190 nan 0.000 0.425 1177 Q N 3.712 123.583 119.800 0.118 0.000 2.400 1177 Q HA 0.523 4.860 4.340 -0.005 0.000 0.255 1177 Q C -1.089 175.010 176.000 0.165 0.000 1.008 1177 Q CA -0.351 55.553 55.803 0.168 0.000 0.841 1177 Q CB 1.383 30.262 28.738 0.235 0.000 1.220 1177 Q HN 0.703 nan 8.270 nan 0.000 0.474 1178 L N 3.150 124.432 121.223 0.099 0.000 2.380 1178 L HA 0.693 5.029 4.340 -0.005 0.000 0.273 1178 L C -0.936 175.939 176.870 0.007 0.000 1.138 1178 L CA 0.343 55.198 54.840 0.024 0.000 0.832 1178 L CB 0.989 43.051 42.059 0.005 0.000 1.124 1178 L HN 0.717 nan 8.230 nan 0.000 0.454 1179 A N 4.227 126.974 122.820 -0.120 0.000 2.466 1179 A HA 0.396 4.713 4.320 -0.005 0.000 0.291 1179 A C -0.989 176.484 177.584 -0.187 0.000 1.234 1179 A CA -0.657 51.165 52.037 -0.359 0.000 0.752 1179 A CB 0.167 18.913 19.000 -0.424 0.000 1.153 1179 A HN 0.657 nan 8.150 nan 0.000 0.458 1180 D N 1.624 121.932 120.400 -0.153 0.000 2.316 1180 D HA 0.334 4.970 4.640 -0.005 0.000 0.245 1180 D C -0.666 175.585 176.300 -0.082 0.000 1.171 1180 D CA 0.451 54.424 54.000 -0.045 0.000 0.856 1180 D CB 0.405 41.272 40.800 0.113 0.000 1.090 1180 D HN 0.561 nan 8.370 nan 0.000 0.476 1181 H N 2.578 121.354 119.070 -0.491 0.000 2.488 1181 H HA 0.302 4.855 4.556 -0.005 0.000 0.322 1181 H C -0.728 174.279 175.328 -0.535 0.000 1.078 1181 H CA -0.208 55.486 56.048 -0.591 0.000 1.260 1181 H CB 0.498 29.430 29.762 -1.384 0.000 1.425 1181 H HN 0.288 nan 8.280 nan 0.000 0.471 1182 Y N 1.595 121.831 120.300 -0.106 0.000 2.341 1182 Y HA 0.342 4.889 4.550 -0.006 0.000 0.338 1182 Y C 0.062 175.966 175.900 0.007 0.000 0.965 1182 Y CA -0.650 57.444 58.100 -0.011 0.000 1.108 1182 Y CB 1.671 40.169 38.460 0.063 0.000 1.180 1182 Y HN 0.550 nan 8.280 nan 0.000 0.458 1183 Q N 3.722 123.617 119.800 0.157 0.000 2.359 1183 Q HA 0.526 4.863 4.340 -0.005 0.000 0.274 1183 Q C -1.771 174.305 176.000 0.127 0.000 1.074 1183 Q CA -0.948 54.950 55.803 0.157 0.000 0.810 1183 Q CB 2.505 31.372 28.738 0.215 0.000 1.342 1183 Q HN 0.806 nan 8.270 nan 0.000 0.427 1184 Q N 1.973 121.839 119.800 0.110 0.000 2.359 1184 Q HA 0.600 4.937 4.340 -0.005 0.000 0.274 1184 Q C -1.586 174.451 176.000 0.060 0.000 1.074 1184 Q CA -0.975 54.861 55.803 0.056 0.000 0.810 1184 Q CB 1.891 30.657 28.738 0.048 0.000 1.342 1184 Q HN 0.524 nan 8.270 nan 0.000 0.427 1185 N N 0.901 119.580 118.700 -0.036 0.000 2.284 1185 N HA 0.615 5.352 4.740 -0.005 0.000 0.300 1185 N C -1.595 173.900 175.510 -0.026 0.000 1.047 1185 N CA -0.387 52.666 53.050 0.005 0.000 0.821 1185 N CB 2.403 40.829 38.487 -0.101 0.000 1.337 1185 N HN 0.693 nan 8.380 nan 0.000 0.482 1186 T N -0.903 113.766 114.554 0.191 0.000 2.886 1186 T HA 0.560 4.907 4.350 -0.005 0.000 0.292 1186 T C -2.958 171.962 174.700 0.367 0.000 1.012 1186 T CA -1.773 60.461 62.100 0.223 0.000 0.982 1186 T CB 2.146 71.100 68.868 0.144 0.000 1.018 1186 T HN 0.205 nan 8.240 nan 0.000 0.451 1187 P HA 0.318 nan 4.420 nan 0.000 0.271 1187 P C 0.425 177.834 177.300 0.181 0.000 1.218 1187 P CA -0.423 62.838 63.100 0.269 0.000 0.780 1187 P CB 1.090 32.897 31.700 0.177 0.000 0.901 1188 I N 0.673 121.332 120.570 0.148 0.000 2.480 1188 I HA 0.014 4.181 4.170 -0.005 0.000 0.251 1188 I C 1.687 177.848 176.117 0.072 0.000 1.124 1188 I CA 0.871 62.231 61.300 0.100 0.000 1.444 1188 I CB -0.534 37.513 38.000 0.079 0.000 1.098 1188 I HN 0.428 nan 8.210 nan 0.000 0.428 1189 G N -0.281 108.557 108.800 0.064 0.000 2.580 1189 G HA2 -0.003 3.954 3.960 -0.005 0.000 0.278 1189 G HA3 -0.003 3.954 3.960 -0.005 0.000 0.278 1189 G C -0.271 174.655 174.900 0.044 0.000 1.212 1189 G CA -0.059 45.068 45.100 0.044 0.000 0.939 1189 G HN 0.130 nan 8.290 nan 0.000 0.513 1190 D N -1.443 118.975 120.400 0.030 0.000 2.395 1190 D HA 0.230 4.867 4.640 -0.005 0.000 0.213 1190 D C 1.369 177.680 176.300 0.018 0.000 1.110 1190 D CA 0.201 54.217 54.000 0.027 0.000 0.835 1190 D CB -0.098 40.715 40.800 0.021 0.000 0.965 1190 D HN 0.471 nan 8.370 nan 0.000 0.505 1191 G N 0.415 109.222 108.800 0.012 0.000 2.588 1191 G HA2 0.440 4.397 3.960 -0.005 0.000 0.281 1191 G HA3 0.440 4.397 3.960 -0.005 0.000 0.281 1191 G C -2.220 172.681 174.900 0.001 0.000 1.236 1191 G CA -0.927 44.173 45.100 0.001 0.000 0.969 1191 G HN 0.069 nan 8.290 nan 0.000 0.504 1192 P HA 0.365 nan 4.420 nan 0.000 0.275 1192 P C -0.200 177.085 177.300 -0.025 0.000 1.227 1192 P CA -0.331 62.763 63.100 -0.010 0.000 0.781 1192 P CB 1.353 33.042 31.700 -0.018 0.000 0.906 1193 V N 0.029 119.935 119.914 -0.012 0.000 3.074 1193 V HA 0.546 4.662 4.120 -0.005 0.000 0.314 1193 V C -0.539 175.549 176.094 -0.010 0.000 1.117 1193 V CA -1.284 60.988 62.300 -0.046 0.000 1.014 1193 V CB 1.695 33.494 31.823 -0.041 0.000 1.057 1193 V HN 0.249 nan 8.190 nan 0.000 0.438 1194 L N 2.761 123.960 121.223 -0.040 0.000 2.278 1194 L HA 0.461 4.798 4.340 -0.005 0.000 0.287 1194 L C -0.438 176.478 176.870 0.076 0.000 1.072 1194 L CA -0.227 54.595 54.840 -0.029 0.000 0.819 1194 L CB 0.883 42.874 42.059 -0.113 0.000 1.176 1194 L HN 0.492 nan 8.230 nan 0.000 0.435 1195 L N 6.479 127.735 121.223 0.056 0.000 2.257 1195 L HA 0.432 4.769 4.340 -0.005 0.000 0.290 1195 L C -1.880 175.037 176.870 0.077 0.000 1.044 1195 L CA -1.729 53.151 54.840 0.066 0.000 0.810 1195 L CB 1.083 43.166 42.059 0.041 0.000 1.193 1195 L HN 0.400 nan 8.230 nan 0.000 0.425 1196 P HA 0.230 nan 4.420 nan 0.000 0.279 1196 P C -0.980 176.498 177.300 0.296 0.000 1.252 1196 P CA -0.651 62.631 63.100 0.303 0.000 0.811 1196 P CB 1.266 33.186 31.700 0.367 0.000 1.035 1197 D N 0.711 121.347 120.400 0.394 0.000 2.361 1197 D HA 0.073 4.710 4.640 -0.005 0.000 0.239 1197 D C 0.320 176.731 176.300 0.185 0.000 1.200 1197 D CA 0.283 54.388 54.000 0.175 0.000 0.915 1197 D CB -0.016 40.823 40.800 0.065 0.000 1.170 1197 D HN 0.249 nan 8.370 nan 0.000 0.444 1198 N N 1.757 120.540 118.700 0.139 0.000 2.357 1198 N HA 0.036 4.773 4.740 -0.005 0.000 0.257 1198 N C 0.148 175.792 175.510 0.223 0.000 1.250 1198 N CA 0.579 53.723 53.050 0.157 0.000 0.862 1198 N CB 0.104 38.659 38.487 0.113 0.000 1.066 1198 N HN 0.472 nan 8.380 nan 0.000 0.468 1199 H N -0.580 118.549 119.070 0.097 0.000 2.883 1199 H HA 0.400 4.953 4.556 -0.005 0.000 0.277 1199 H C -1.322 174.120 175.328 0.190 0.000 1.451 1199 H CA -0.861 55.234 56.048 0.077 0.000 1.157 1199 H CB 0.659 30.370 29.762 -0.085 0.000 1.851 1199 H HN 0.502 nan 8.280 nan 0.000 0.566 1200 Y N -0.373 119.892 120.300 -0.060 0.000 2.609 1200 Y HA 0.703 5.250 4.550 -0.005 0.000 0.342 1200 Y C -1.666 174.139 175.900 -0.157 0.000 1.058 1200 Y CA -1.450 56.510 58.100 -0.234 0.000 1.055 1200 Y CB 1.534 39.765 38.460 -0.382 0.000 1.292 1200 Y HN 0.507 nan 8.280 nan 0.000 0.476 1201 L N 2.488 123.681 121.223 -0.049 0.000 2.307 1201 L HA 0.548 4.884 4.340 -0.005 0.000 0.284 1201 L C -0.107 176.796 176.870 0.054 0.000 1.023 1201 L CA -0.982 53.804 54.840 -0.090 0.000 0.810 1201 L CB 1.971 43.995 42.059 -0.058 0.000 1.231 1201 L HN 0.799 nan 8.230 nan 0.000 0.423 1202 S N 2.254 117.945 115.700 -0.015 0.000 2.420 1202 S HA 0.495 4.962 4.470 -0.005 0.000 0.313 1202 S C -0.928 173.668 174.600 -0.007 0.000 1.079 1202 S CA -0.337 57.911 58.200 0.080 0.000 1.104 1202 S CB 0.089 63.344 63.200 0.091 0.000 0.969 1202 S HN 0.314 nan 8.310 nan 0.000 0.471 1203 Y N 3.095 123.395 120.300 -0.001 0.000 2.361 1203 Y HA 0.475 5.022 4.550 -0.005 0.000 0.332 1203 Y C 0.571 176.511 175.900 0.067 0.000 1.101 1203 Y CA -0.440 57.677 58.100 0.028 0.000 1.137 1203 Y CB 1.583 40.052 38.460 0.015 0.000 1.207 1203 Y HN 0.550 nan 8.280 nan 0.000 0.463 1204 Q N 1.717 121.665 119.800 0.248 0.000 2.337 1204 Q HA 0.677 5.014 4.340 -0.005 0.000 0.270 1204 Q C -1.366 174.782 176.000 0.245 0.000 1.043 1204 Q CA -0.879 55.059 55.803 0.226 0.000 0.794 1204 Q CB 2.388 31.250 28.738 0.207 0.000 1.281 1204 Q HN 0.570 nan 8.270 nan 0.000 0.446 1205 S N 0.915 116.747 115.700 0.221 0.000 2.547 1205 S HA 0.825 5.292 4.470 -0.005 0.000 0.281 1205 S C -1.389 173.287 174.600 0.127 0.000 1.118 1205 S CA -0.804 57.481 58.200 0.141 0.000 0.947 1205 S CB 1.829 65.060 63.200 0.052 0.000 1.053 1205 S HN 0.654 nan 8.310 nan 0.000 0.482 1206 A N 3.163 126.022 122.820 0.065 0.000 2.343 1206 A HA 0.788 5.104 4.320 -0.005 0.000 0.308 1206 A C -0.960 176.618 177.584 -0.011 0.000 1.092 1206 A CA -0.656 51.412 52.037 0.051 0.000 0.751 1206 A CB 0.610 19.654 19.000 0.074 0.000 1.203 1206 A HN 0.772 nan 8.150 nan 0.000 0.452 1207 L N 2.429 123.614 121.223 -0.063 0.000 2.309 1207 L HA 0.744 5.080 4.340 -0.005 0.000 0.282 1207 L C 0.514 177.376 176.870 -0.012 0.000 1.036 1207 L CA -0.393 54.346 54.840 -0.167 0.000 0.806 1207 L CB 1.727 43.440 42.059 -0.577 0.000 1.220 1207 L HN 0.917 nan 8.230 nan 0.000 0.429 1208 S N 1.558 117.329 115.700 0.119 0.000 2.776 1208 S HA 0.693 5.160 4.470 -0.005 0.000 0.292 1208 S C -1.242 173.469 174.600 0.185 0.000 1.187 1208 S CA -1.137 57.188 58.200 0.208 0.000 0.834 1208 S CB 2.552 65.814 63.200 0.105 0.000 1.199 1208 S HN 0.372 nan 8.310 nan 0.000 0.514 1209 K N 0.934 121.396 120.400 0.105 0.000 2.318 1209 K HA 0.494 4.811 4.320 -0.005 0.000 0.249 1209 K C -1.628 175.092 176.600 0.199 0.000 0.942 1209 K CA -0.536 55.803 56.287 0.086 0.000 0.808 1209 K CB 1.725 34.203 32.500 -0.038 0.000 1.189 1209 K HN 0.785 nan 8.250 nan 0.000 0.428 1210 D N 3.403 124.040 120.400 0.395 0.000 2.316 1210 D HA 0.137 4.774 4.640 -0.005 0.000 0.245 1210 D C -1.440 174.883 176.300 0.039 0.000 1.171 1210 D CA -2.067 51.987 54.000 0.090 0.000 0.856 1210 D CB 1.206 41.943 40.800 -0.105 0.000 1.090 1210 D HN 0.090 nan 8.370 nan 0.000 0.476 1211 P HA -0.079 nan 4.420 nan 0.000 0.222 1211 P C 0.341 177.630 177.300 -0.019 0.000 1.147 1211 P CA 0.619 63.726 63.100 0.011 0.000 0.790 1211 P CB 0.460 32.164 31.700 0.008 0.000 0.780 1212 N N -0.176 118.495 118.700 -0.049 0.000 2.270 1212 N HA 0.015 4.752 4.740 -0.005 0.000 0.198 1212 N C 0.232 175.680 175.510 -0.104 0.000 1.117 1212 N CA 0.278 53.291 53.050 -0.062 0.000 0.845 1212 N CB 0.226 38.680 38.487 -0.055 0.000 0.980 1212 N HN 0.228 nan 8.380 nan 0.000 0.486 1213 E N 1.236 121.330 120.200 -0.178 0.000 2.109 1213 E HA 0.193 4.540 4.350 -0.005 0.000 0.278 1213 E C 0.406 176.902 176.600 -0.172 0.000 0.954 1213 E CA -0.313 55.912 56.400 -0.293 0.000 0.779 1213 E CB 0.711 29.961 29.700 -0.750 0.000 1.093 1213 E HN -0.224 nan 8.360 nan 0.000 0.401 1214 K N 3.377 123.726 120.400 -0.084 0.000 2.361 1214 K HA 0.195 4.512 4.320 -0.005 0.000 0.194 1214 K C 0.204 176.825 176.600 0.035 0.000 1.032 1214 K CA 0.099 56.381 56.287 -0.008 0.000 1.048 1214 K CB 0.256 32.751 32.500 -0.008 0.000 0.842 1214 K HN 0.394 nan 8.250 nan 0.000 0.526 1215 R N 1.539 122.056 120.500 0.029 0.000 2.615 1215 R HA 0.072 4.409 4.340 -0.005 0.000 0.270 1215 R C -0.010 176.431 176.300 0.234 0.000 1.081 1215 R CA -0.510 55.651 56.100 0.101 0.000 1.154 1215 R CB 0.299 30.650 30.300 0.085 0.000 1.063 1215 R HN -0.075 nan 8.270 nan 0.000 0.519 1216 D N 1.969 122.523 120.400 0.256 0.000 2.401 1216 D HA 0.006 4.643 4.640 -0.005 0.000 0.254 1216 D C -0.482 176.133 176.300 0.525 0.000 1.192 1216 D CA 0.663 54.881 54.000 0.364 0.000 0.885 1216 D CB 0.333 41.320 40.800 0.310 0.000 1.147 1216 D HN 0.533 nan 8.370 nan 0.000 0.478 1217 H N 1.474 120.628 119.070 0.140 0.000 2.948 1217 H HA 0.520 5.072 4.556 -0.005 0.000 0.315 1217 H C -1.639 173.144 175.328 -0.909 0.000 1.360 1217 H CA -1.132 54.753 56.048 -0.271 0.000 1.125 1217 H CB 0.947 30.635 29.762 -0.124 0.000 1.844 1217 H HN 0.411 nan 8.280 nan 0.000 0.529 1218 M N 2.277 121.311 119.600 -0.945 0.000 2.271 1218 M HA 0.437 4.913 4.480 -0.005 0.000 0.285 1218 M C -2.059 174.171 176.300 -0.117 0.000 1.059 1218 M CA -0.743 54.161 55.300 -0.659 0.000 0.940 1218 M CB 1.994 34.075 32.600 -0.866 0.000 1.636 1218 M HN 0.382 nan 8.290 nan 0.000 0.460 1219 V N 5.155 125.064 119.914 -0.007 0.000 2.427 1219 V HA 0.580 4.697 4.120 -0.005 0.000 0.286 1219 V C -0.885 175.227 176.094 0.030 0.000 1.034 1219 V CA -0.703 61.616 62.300 0.032 0.000 0.893 1219 V CB 1.505 33.357 31.823 0.049 0.000 0.982 1219 V HN 0.764 nan 8.190 nan 0.000 0.452 1220 L N 6.149 127.391 121.223 0.031 0.000 2.381 1220 L HA 0.730 5.067 4.340 -0.005 0.000 0.274 1220 L C -1.137 175.711 176.870 -0.037 0.000 0.988 1220 L CA -0.423 54.431 54.840 0.023 0.000 0.824 1220 L CB 1.668 43.811 42.059 0.140 0.000 1.263 1220 L HN 0.618 nan 8.230 nan 0.000 0.410 1221 L N 4.503 125.693 121.223 -0.056 0.000 2.333 1221 L HA 0.705 5.042 4.340 -0.005 0.000 0.280 1221 L C -0.960 175.817 176.870 -0.155 0.000 1.004 1221 L CA 0.168 54.931 54.840 -0.127 0.000 0.820 1221 L CB 1.571 43.596 42.059 -0.056 0.000 1.247 1221 L HN 0.813 nan 8.230 nan 0.000 0.416 1222 E N 3.537 123.534 120.200 -0.337 0.000 2.331 1222 E HA 0.584 4.931 4.350 -0.005 0.000 0.275 1222 E C -1.934 174.349 176.600 -0.527 0.000 0.895 1222 E CA -0.554 55.709 56.400 -0.229 0.000 0.753 1222 E CB 1.539 31.201 29.700 -0.063 0.000 1.216 1222 E HN 0.492 nan 8.360 nan 0.000 0.434 1223 F N 2.022 121.969 119.950 -0.004 0.000 2.540 1223 F HA 0.564 5.088 4.527 -0.006 0.000 0.317 1223 F C -0.764 174.939 175.800 -0.161 0.000 1.104 1223 F CA -0.803 57.168 58.000 -0.049 0.000 0.913 1223 F CB 2.056 41.044 39.000 -0.019 0.000 1.170 1223 F HN 0.118 nan 8.300 nan 0.000 0.450 1224 V N 1.829 121.696 119.914 -0.079 0.000 2.569 1224 V HA 0.618 4.734 4.120 -0.005 0.000 0.301 1224 V C -0.783 175.172 176.094 -0.232 0.000 1.044 1224 V CA -0.650 61.419 62.300 -0.385 0.000 0.874 1224 V CB 2.037 33.439 31.823 -0.702 0.000 1.002 1224 V HN 0.815 nan 8.190 nan 0.000 0.424 1225 T N 3.404 117.812 114.554 -0.243 0.000 2.881 1225 T HA 0.731 5.078 4.350 -0.005 0.000 0.290 1225 T C 0.061 174.566 174.700 -0.326 0.000 1.000 1225 T CA -0.325 61.643 62.100 -0.220 0.000 0.978 1225 T CB 1.855 70.645 68.868 -0.130 0.000 0.997 1225 T HN 0.978 nan 8.240 nan 0.000 0.443 1226 A N 2.276 124.807 122.820 -0.482 0.000 2.371 1226 A HA 0.890 5.207 4.320 -0.005 0.000 0.257 1226 A C 0.307 177.599 177.584 -0.487 0.000 1.089 1226 A CA -0.254 51.413 52.037 -0.617 0.000 0.794 1226 A CB 0.111 18.333 19.000 -1.297 0.000 1.029 1226 A HN 1.287 nan 8.150 nan 0.000 0.488 1227 A N -0.163 122.309 122.820 -0.580 0.000 2.557 1227 A HA 0.788 5.105 4.320 -0.005 0.000 0.292 1227 A C 0.536 177.720 177.584 -0.666 0.000 1.139 1227 A CA 0.000 51.683 52.037 -0.591 0.000 0.665 1227 A CB 0.128 18.742 19.000 -0.644 0.000 1.285 1227 A HN 2.641 nan 8.150 nan 0.000 0.433 1228 G N -1.334 107.272 108.800 -0.323 0.000 2.163 1228 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.213 1228 G HA3 -0.082 3.875 3.960 -0.005 0.000 0.213 1228 G C -0.193 174.740 174.900 0.055 0.000 0.991 1228 G CA 0.241 45.340 45.100 -0.002 0.000 0.653 1228 G HN 1.147 nan 8.290 nan 0.000 0.518 1229 I N 1.678 122.260 120.570 0.021 0.000 2.448 1229 I HA 0.495 4.662 4.170 -0.005 0.000 0.281 1229 I C 0.067 176.274 176.117 0.151 0.000 1.027 1229 I CA -0.451 60.880 61.300 0.052 0.000 1.111 1229 I CB 2.019 39.987 38.000 -0.053 0.000 1.236 1229 I HN 0.045 nan 8.210 nan 0.000 0.452 1236 L N 0.430 121.508 121.223 -0.242 0.000 2.341 1236 L HA 0.232 4.569 4.340 -0.005 0.000 0.214 1236 L C 0.381 176.865 176.870 -0.642 0.000 1.115 1236 L CA 0.860 55.385 54.840 -0.525 0.000 0.820 1236 L CB 0.038 41.596 42.059 -0.836 0.000 0.944 1236 L HN 0.744 nan 8.230 nan 0.000 0.452 1237 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 1237 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 1237 Y CA 0.000 58.091 58.100 -0.014 0.000 1.940 1237 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 1237 Y HN 0.000 nan 8.280 nan 0.000 0.758