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 2nws_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPN AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GLGDKSGGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI 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 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.671 176.600 0.119 0.000 1.382 1002 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1002 E CB 0.000 29.754 29.700 0.090 0.000 0.812 1003 K N 2.542 123.006 120.400 0.107 0.000 2.489 1003 K HA 0.126 4.446 4.320 0.000 0.000 0.278 1003 K C -0.306 176.393 176.600 0.164 0.000 1.000 1003 K CA 0.125 56.486 56.287 0.123 0.000 1.012 1003 K CB 0.282 32.837 32.500 0.092 0.000 0.903 1003 K HN 0.438 nan 8.250 nan 0.000 0.485 1004 F N 3.782 123.727 119.950 -0.009 0.000 2.396 1004 F HA 0.181 4.708 4.527 0.000 0.000 0.343 1004 F C -0.163 175.585 175.800 -0.085 0.000 1.104 1004 F CA -0.900 57.082 58.000 -0.031 0.000 1.161 1004 F CB 0.587 39.557 39.000 -0.051 0.000 1.146 1004 F HN 0.313 nan 8.300 nan 0.000 0.522 1005 L N 6.344 127.245 121.223 -0.536 0.000 2.289 1005 L HA 0.530 4.871 4.340 0.000 0.000 0.285 1005 L C -1.149 175.396 176.870 -0.542 0.000 1.049 1005 L CA -0.321 54.259 54.840 -0.434 0.000 0.804 1005 L CB 1.423 43.278 42.059 -0.339 0.000 1.195 1005 L HN 0.398 nan 8.230 nan 0.000 0.428 1006 V N 6.862 126.528 119.914 -0.414 0.000 2.380 1006 V HA 0.390 4.511 4.120 0.000 0.000 0.286 1006 V C -0.074 175.897 176.094 -0.205 0.000 1.015 1006 V CA -0.437 61.662 62.300 -0.336 0.000 0.834 1006 V CB 1.375 32.906 31.823 -0.486 0.000 1.009 1006 V HN 0.541 nan 8.190 nan 0.000 0.428 1007 I N 4.694 125.154 120.570 -0.183 0.000 2.304 1007 I HA 0.744 4.914 4.170 0.000 0.000 0.291 1007 I C 0.421 176.328 176.117 -0.350 0.000 1.018 1007 I CA 0.023 61.193 61.300 -0.216 0.000 1.260 1007 I CB 1.325 39.215 38.000 -0.182 0.000 1.390 1007 I HN 0.680 nan 8.210 nan 0.000 0.475 1008 A N 4.734 127.376 122.820 -0.297 0.000 2.556 1008 A HA 1.008 5.328 4.320 0.000 0.000 0.294 1008 A C -0.354 176.927 177.584 -0.505 0.000 1.091 1008 A CA -0.291 51.535 52.037 -0.352 0.000 0.704 1008 A CB 2.059 20.988 19.000 -0.117 0.000 1.300 1008 A HN 0.886 nan 8.150 nan 0.000 0.406 1009 G N -0.105 108.383 108.800 -0.521 0.000 2.337 1009 G HA2 0.499 4.460 3.960 0.000 0.000 0.298 1009 G HA3 0.499 4.460 3.960 0.000 0.000 0.298 1009 G C -3.580 171.079 174.900 -0.402 0.000 1.335 1009 G CA -0.300 44.379 45.100 -0.703 0.000 0.875 1009 G HN 0.703 nan 8.290 nan 0.000 0.579 1010 P HA 0.169 nan 4.420 nan 0.000 0.275 1010 P C 0.544 177.822 177.300 -0.037 0.000 1.227 1010 P CA -0.117 62.945 63.100 -0.064 0.000 0.781 1010 P CB 1.656 33.367 31.700 0.018 0.000 0.906 1011 N N 2.807 121.526 118.700 0.031 0.000 2.036 1011 N HA -0.169 4.571 4.740 0.000 0.000 0.195 1011 N C 0.301 175.881 175.510 0.117 0.000 1.037 1011 N CA 1.732 54.828 53.050 0.076 0.000 0.855 1011 N CB -0.243 38.305 38.487 0.102 0.000 1.033 1011 N HN 0.581 nan 8.380 nan 0.000 0.423 1012 A N -0.648 122.270 122.820 0.164 0.000 2.374 1012 A HA 0.544 4.864 4.320 0.000 0.000 0.317 1012 A C -0.442 177.308 177.584 0.276 0.000 1.094 1012 A CA -0.689 51.491 52.037 0.238 0.000 0.765 1012 A CB 0.915 20.130 19.000 0.358 0.000 1.268 1012 A HN 0.265 nan 8.150 nan 0.000 0.438 1013 I N 2.620 123.392 120.570 0.337 0.000 2.366 1013 I HA -0.013 4.157 4.170 0.000 0.000 0.302 1013 I C 0.955 177.361 176.117 0.482 0.000 1.194 1013 I CA 0.279 61.815 61.300 0.392 0.000 1.667 1013 I CB -0.409 37.858 38.000 0.445 0.000 1.501 1013 I HN 0.842 nan 8.210 nan 0.000 0.776 1014 E N 2.596 122.998 120.200 0.337 0.000 2.204 1014 E HA -0.117 4.234 4.350 0.000 0.000 0.195 1014 E C 0.600 177.427 176.600 0.378 0.000 0.990 1014 E CA 0.787 57.337 56.400 0.250 0.000 0.821 1014 E CB 0.066 29.782 29.700 0.027 0.000 0.750 1014 E HN 0.710 nan 8.360 nan 0.000 0.477 1015 S N -1.402 114.495 115.700 0.328 0.000 2.597 1015 S HA 0.102 4.572 4.470 0.000 0.000 0.274 1015 S C 0.145 174.915 174.600 0.282 0.000 1.132 1015 S CA -0.848 57.527 58.200 0.291 0.000 0.835 1015 S CB 1.573 64.862 63.200 0.149 0.000 1.092 1015 S HN 0.072 nan 8.310 nan 0.000 0.457 1016 E N 0.676 121.033 120.200 0.260 0.000 2.204 1016 E HA -0.178 4.172 4.350 0.000 0.000 0.194 1016 E C 1.632 178.280 176.600 0.079 0.000 0.989 1016 E CA 1.482 57.942 56.400 0.100 0.000 0.824 1016 E CB -0.107 29.574 29.700 -0.032 0.000 0.756 1016 E HN 0.756 nan 8.360 nan 0.000 0.477 1017 E N 0.298 120.549 120.200 0.085 0.000 2.106 1017 E HA -0.211 4.139 4.350 0.000 0.000 0.192 1017 E C 2.176 178.809 176.600 0.054 0.000 0.984 1017 E CA 0.931 57.366 56.400 0.057 0.000 0.806 1017 E CB -0.181 29.547 29.700 0.046 0.000 0.750 1017 E HN 0.304 nan 8.360 nan 0.000 0.458 1018 L N 0.529 121.789 121.223 0.063 0.000 2.046 1018 L HA -0.127 4.213 4.340 0.000 0.000 0.208 1018 L C 2.106 179.019 176.870 0.070 0.000 1.077 1018 L CA 1.356 56.210 54.840 0.023 0.000 0.747 1018 L CB -0.467 41.602 42.059 0.018 0.000 0.896 1018 L HN 0.219 nan 8.230 nan 0.000 0.432 1019 L N -0.745 120.563 121.223 0.141 0.000 2.017 1019 L HA -0.206 4.135 4.340 0.000 0.000 0.208 1019 L C 2.421 179.341 176.870 0.083 0.000 1.073 1019 L CA 1.825 56.794 54.840 0.215 0.000 0.745 1019 L CB -0.858 41.306 42.059 0.174 0.000 0.894 1019 L HN 0.257 nan 8.230 nan 0.000 0.432 1020 L N -1.116 120.154 121.223 0.078 0.000 2.141 1020 L HA -0.227 4.113 4.340 0.000 0.000 0.209 1020 L C 2.555 179.487 176.870 0.104 0.000 1.094 1020 L CA 1.077 56.019 54.840 0.169 0.000 0.763 1020 L CB -0.487 41.658 42.059 0.144 0.000 0.908 1020 L HN 0.277 nan 8.230 nan 0.000 0.437 1021 K N 0.074 120.501 120.400 0.046 0.000 2.025 1021 K HA -0.140 4.180 4.320 0.000 0.000 0.207 1021 K C 1.990 178.560 176.600 -0.050 0.000 1.049 1021 K CA 1.364 57.650 56.287 -0.003 0.000 0.933 1021 K CB 0.073 32.561 32.500 -0.021 0.000 0.714 1021 K HN 0.072 nan 8.250 nan 0.000 0.438 1022 V N 0.371 120.281 119.914 -0.006 0.000 2.453 1022 V HA -0.118 4.002 4.120 0.000 0.000 0.247 1022 V C 2.354 178.443 176.094 -0.008 0.000 1.048 1022 V CA 1.983 64.296 62.300 0.022 0.000 1.049 1022 V CB -0.729 31.165 31.823 0.120 0.000 0.672 1022 V HN 0.568 nan 8.190 nan 0.000 0.457 1023 G N -0.528 108.224 108.800 -0.080 0.000 2.442 1023 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 1023 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 1023 G C 1.512 175.716 174.900 -1.159 0.000 1.141 1023 G CA 0.993 45.769 45.100 -0.540 0.000 0.763 1023 G HN 0.567 nan 8.290 nan 0.000 0.554 1024 E N 0.120 119.676 120.200 -1.074 0.000 2.085 1024 E HA -0.202 4.148 4.350 0.000 0.000 0.194 1024 E C 2.308 178.630 176.600 -0.463 0.000 0.994 1024 E CA 1.447 57.338 56.400 -0.849 0.000 0.801 1024 E CB -0.092 29.481 29.700 -0.211 0.000 0.743 1024 E HN 0.444 nan 8.360 nan 0.000 0.453 1025 E N 0.688 120.703 120.200 -0.308 0.000 2.106 1025 E HA -0.127 4.223 4.350 0.000 0.000 0.192 1025 E C 1.918 178.360 176.600 -0.263 0.000 0.984 1025 E CA 1.104 57.376 56.400 -0.215 0.000 0.806 1025 E CB -0.241 29.378 29.700 -0.135 0.000 0.750 1025 E HN 0.388 nan 8.360 nan 0.000 0.458 1026 I N 0.262 120.659 120.570 -0.289 0.000 2.361 1026 I HA -0.226 3.944 4.170 0.000 0.000 0.251 1026 I C 2.226 178.054 176.117 -0.482 0.000 1.133 1026 I CA 1.115 62.205 61.300 -0.351 0.000 1.413 1026 I CB -0.242 37.672 38.000 -0.142 0.000 1.073 1026 I HN 0.085 nan 8.210 nan 0.000 0.424 1027 K N 1.552 121.699 120.400 -0.423 0.000 2.057 1027 K HA -0.180 4.140 4.320 0.000 0.000 0.206 1027 K C 2.211 178.661 176.600 -0.249 0.000 1.050 1027 K CA 1.423 57.529 56.287 -0.302 0.000 0.935 1027 K CB -0.298 32.050 32.500 -0.253 0.000 0.715 1027 K HN 0.065 nan 8.250 nan 0.000 0.439 1028 R N 0.148 120.502 120.500 -0.244 0.000 2.091 1028 R HA -0.085 4.255 4.340 0.000 0.000 0.238 1028 R C 2.152 178.308 176.300 -0.240 0.000 1.136 1028 R CA 1.734 57.720 56.100 -0.190 0.000 0.959 1028 R CB -0.339 29.865 30.300 -0.160 0.000 0.856 1028 R HN 0.249 nan 8.270 nan 0.000 0.437 1029 L N 0.634 121.666 121.223 -0.317 0.000 2.141 1029 L HA -0.119 4.221 4.340 0.000 0.000 0.209 1029 L C 2.589 179.253 176.870 -0.344 0.000 1.094 1029 L CA 1.404 56.043 54.840 -0.335 0.000 0.763 1029 L CB -0.435 41.475 42.059 -0.248 0.000 0.908 1029 L HN 0.361 nan 8.230 nan 0.000 0.437 1030 S N -1.030 114.334 115.700 -0.560 0.000 2.423 1030 S HA -0.135 4.335 4.470 0.000 0.000 0.231 1030 S C 1.737 176.348 174.600 0.020 0.000 1.014 1030 S CA 0.716 58.792 58.200 -0.207 0.000 0.965 1030 S CB -0.192 62.902 63.200 -0.177 0.000 0.785 1030 S HN 0.371 nan 8.310 nan 0.000 0.495 1031 E N 1.655 121.805 120.200 -0.084 0.000 2.107 1031 E HA 0.013 4.363 4.350 0.000 0.000 0.191 1031 E C 1.953 178.512 176.600 -0.068 0.000 0.982 1031 E CA 0.859 57.229 56.400 -0.050 0.000 0.809 1031 E CB -0.228 29.429 29.700 -0.072 0.000 0.756 1031 E HN 0.720 nan 8.360 nan 0.000 0.459 1032 K N -0.072 120.220 120.400 -0.180 0.000 2.021 1032 K HA 0.012 4.332 4.320 0.000 0.000 0.205 1032 K C 0.410 176.897 176.600 -0.188 0.000 1.047 1032 K CA 0.406 56.514 56.287 -0.299 0.000 0.943 1032 K CB 0.020 32.142 32.500 -0.630 0.000 0.725 1032 K HN -0.035 nan 8.250 nan 0.000 0.439 1033 F N 2.406 122.446 119.950 0.149 0.000 2.605 1033 F HA 0.186 4.713 4.527 0.000 0.000 0.352 1033 F C 0.902 176.831 175.800 0.215 0.000 1.236 1033 F CA -0.502 57.617 58.000 0.198 0.000 1.267 1033 F CB 0.603 39.783 39.000 0.301 0.000 1.632 1033 F HN -0.041 nan 8.300 nan 0.000 0.639 1034 K N 0.948 121.508 120.400 0.268 0.000 2.362 1034 K HA -0.128 4.192 4.320 0.000 0.000 0.200 1034 K C 1.793 178.503 176.600 0.183 0.000 1.046 1034 K CA 0.778 57.184 56.287 0.199 0.000 0.952 1034 K CB 0.034 32.608 32.500 0.123 0.000 0.753 1034 K HN 0.524 nan 8.250 nan 0.000 0.466 1035 E N 0.843 121.156 120.200 0.188 0.000 2.489 1035 E HA -0.012 4.338 4.350 0.000 0.000 0.193 1035 E C -0.088 176.590 176.600 0.130 0.000 1.057 1035 E CA 0.234 56.714 56.400 0.135 0.000 0.866 1035 E CB 0.195 29.958 29.700 0.105 0.000 0.916 1035 E HN -0.090 nan 8.360 nan 0.000 0.500 1036 V N 1.440 121.445 119.914 0.151 0.000 2.555 1036 V HA 0.235 4.355 4.120 0.000 0.000 0.302 1036 V C -0.274 175.824 176.094 0.006 0.000 1.038 1036 V CA -0.889 61.429 62.300 0.029 0.000 0.887 1036 V CB 1.821 33.552 31.823 -0.153 0.000 0.991 1036 V HN 0.157 nan 8.190 nan 0.000 0.434 1037 E N 3.354 123.512 120.200 -0.070 0.000 2.081 1037 E HA 0.413 4.763 4.350 0.000 0.000 0.276 1037 E C -1.458 175.076 176.600 -0.110 0.000 0.950 1037 E CA -0.457 55.941 56.400 -0.003 0.000 0.776 1037 E CB 0.641 30.351 29.700 0.016 0.000 1.094 1037 E HN 0.506 nan 8.360 nan 0.000 0.402 1038 F N 3.136 123.121 119.950 0.059 0.000 2.394 1038 F HA 0.321 4.848 4.527 0.000 0.000 0.340 1038 F C -0.049 175.770 175.800 0.032 0.000 1.105 1038 F CA -0.522 57.504 58.000 0.042 0.000 1.124 1038 F CB 1.454 40.492 39.000 0.065 0.000 1.145 1038 F HN 0.148 nan 8.300 nan 0.000 0.505 1039 V N 4.456 124.474 119.914 0.174 0.000 2.525 1039 V HA 0.231 4.351 4.120 0.000 0.000 0.299 1039 V C -0.814 175.349 176.094 0.116 0.000 1.034 1039 V CA -1.043 61.326 62.300 0.115 0.000 0.863 1039 V CB 1.647 33.472 31.823 0.003 0.000 0.999 1039 V HN 0.543 nan 8.190 nan 0.000 0.423 1040 F N 5.734 125.700 119.950 0.026 0.000 2.445 1040 F HA 0.517 5.044 4.527 0.000 0.000 0.359 1040 F C 0.289 176.078 175.800 -0.018 0.000 1.101 1040 F CA 0.198 58.196 58.000 -0.003 0.000 1.177 1040 F CB 0.486 39.493 39.000 0.012 0.000 1.110 1040 F HN 0.390 nan 8.300 nan 0.000 0.522 1041 K N 4.719 124.791 120.400 -0.546 0.000 2.259 1041 K HA 0.613 4.933 4.320 0.000 0.000 0.252 1041 K C -1.594 174.772 176.600 -0.390 0.000 0.936 1041 K CA -0.454 55.636 56.287 -0.329 0.000 0.810 1041 K CB 1.849 34.150 32.500 -0.332 0.000 1.143 1041 K HN 0.678 nan 8.250 nan 0.000 0.427 1042 S N 1.226 116.887 115.700 -0.064 0.000 2.579 1042 S HA 0.261 4.731 4.470 0.000 0.000 0.290 1042 S C -1.713 172.967 174.600 0.133 0.000 1.123 1042 S CA -0.549 57.674 58.200 0.038 0.000 0.894 1042 S CB 1.000 64.288 63.200 0.147 0.000 1.095 1042 S HN 0.522 nan 8.310 nan 0.000 0.450 1043 S N 3.378 119.144 115.700 0.111 0.000 2.537 1043 S HA 0.372 4.842 4.470 0.000 0.000 0.275 1043 S C 0.819 175.480 174.600 0.103 0.000 1.272 1043 S CA -0.553 57.673 58.200 0.043 0.000 1.050 1043 S CB 0.287 63.480 63.200 -0.011 0.000 0.961 1043 S HN 0.694 nan 8.310 nan 0.000 0.496 1044 F N 0.492 120.545 119.950 0.173 0.000 2.710 1044 F HA 0.457 4.984 4.527 0.000 0.000 0.298 1044 F C 0.346 176.224 175.800 0.129 0.000 1.137 1044 F CA -0.385 57.723 58.000 0.180 0.000 1.444 1044 F CB -0.012 39.085 39.000 0.162 0.000 1.111 1044 F HN 0.450 nan 8.300 nan 0.000 0.580 1045 D N 0.223 120.398 120.400 -0.376 0.000 2.937 1045 D HA 0.230 4.870 4.640 0.000 0.000 0.215 1045 D C -1.515 174.585 176.300 -0.334 0.000 1.274 1045 D CA -0.596 53.233 54.000 -0.286 0.000 0.869 1045 D CB 1.272 41.952 40.800 -0.201 0.000 1.675 1045 D HN -0.171 nan 8.370 nan 0.000 0.538 1046 K N 2.899 123.128 120.400 -0.284 0.000 2.231 1046 K HA 0.530 4.850 4.320 0.000 0.000 0.255 1046 K C 0.327 176.742 176.600 -0.308 0.000 1.108 1046 K CA -0.382 55.762 56.287 -0.240 0.000 0.997 1046 K CB 0.919 33.349 32.500 -0.117 0.000 1.549 1046 K HN 0.447 nan 8.250 nan 0.000 0.419 1047 A N 2.556 125.061 122.820 -0.525 0.000 2.238 1047 A HA -0.071 4.249 4.320 0.000 0.000 0.208 1047 A C 0.896 178.360 177.584 -0.200 0.000 1.177 1047 A CA 0.518 52.296 52.037 -0.433 0.000 0.804 1047 A CB -0.655 17.901 19.000 -0.740 0.000 0.823 1047 A HN 0.804 nan 8.150 nan 0.000 0.482 1048 N N -1.404 117.222 118.700 -0.124 0.000 2.451 1048 N HA 0.127 4.867 4.740 0.000 0.000 0.271 1048 N C -0.329 175.209 175.510 0.046 0.000 1.410 1048 N CA -0.759 52.304 53.050 0.023 0.000 0.884 1048 N CB 0.523 39.108 38.487 0.164 0.000 1.332 1048 N HN -0.058 nan 8.380 nan 0.000 0.498 1049 R N 0.495 120.990 120.500 -0.009 0.000 2.756 1049 R HA 0.087 4.427 4.340 0.000 0.000 0.264 1049 R C 0.883 177.199 176.300 0.025 0.000 1.026 1049 R CA 0.061 56.169 56.100 0.013 0.000 1.121 1049 R CB 0.486 30.781 30.300 -0.008 0.000 0.999 1049 R HN 0.202 nan 8.270 nan 0.000 0.449 1050 S N 0.250 115.974 115.700 0.040 0.000 2.371 1050 S HA -0.080 4.390 4.470 0.000 0.000 0.224 1050 S C 1.032 175.633 174.600 0.001 0.000 1.029 1050 S CA 0.899 59.117 58.200 0.030 0.000 0.978 1050 S CB 0.074 63.300 63.200 0.042 0.000 0.833 1050 S HN 0.627 nan 8.310 nan 0.000 0.466 1051 S N -0.051 115.650 115.700 0.002 0.000 2.565 1051 S HA 0.418 4.888 4.470 0.000 0.000 0.290 1051 S C 0.664 175.221 174.600 -0.071 0.000 1.150 1051 S CA -0.699 57.487 58.200 -0.024 0.000 1.058 1051 S CB 1.044 64.261 63.200 0.029 0.000 1.032 1051 S HN 0.173 nan 8.310 nan 0.000 0.510 1052 I N 3.623 124.085 120.570 -0.181 0.000 2.830 1052 I HA 0.033 4.203 4.170 0.000 0.000 0.263 1052 I C 1.278 177.258 176.117 -0.228 0.000 1.230 1052 I CA 1.707 62.864 61.300 -0.239 0.000 1.480 1052 I CB -0.276 37.515 38.000 -0.348 0.000 1.095 1052 I HN 0.838 nan 8.210 nan 0.000 0.455 1053 H N -1.225 117.848 119.070 0.005 0.000 2.539 1053 H HA 0.299 4.855 4.556 0.000 0.000 0.269 1053 H C 1.018 176.364 175.328 0.029 0.000 0.980 1053 H CA -0.088 55.968 56.048 0.014 0.000 1.152 1053 H CB 0.132 29.904 29.762 0.016 0.000 1.407 1053 H HN 0.181 nan 8.280 nan 0.000 0.564 1054 S N 0.538 116.303 115.700 0.109 0.000 2.632 1054 S HA 0.073 4.543 4.470 0.000 0.000 0.267 1054 S C -0.208 174.457 174.600 0.108 0.000 1.276 1054 S CA -0.779 57.488 58.200 0.112 0.000 0.998 1054 S CB 0.714 63.964 63.200 0.083 0.000 0.953 1054 S HN 0.226 nan 8.310 nan 0.000 0.547 1055 F N 1.762 121.712 119.950 0.000 0.000 2.572 1055 F HA 0.156 4.683 4.527 0.000 0.000 0.370 1055 F C 1.315 177.089 175.800 -0.044 0.000 1.103 1055 F CA 0.423 58.407 58.000 -0.027 0.000 1.286 1055 F CB 0.424 39.408 39.000 -0.026 0.000 1.105 1055 F HN 0.553 nan 8.300 nan 0.000 0.583 1056 R N 2.821 122.753 120.500 -0.947 0.000 2.197 1056 R HA 0.479 4.819 4.340 0.000 0.000 0.188 1056 R C 0.424 176.121 176.300 -1.005 0.000 1.015 1056 R CA 0.149 55.822 56.100 -0.711 0.000 1.132 1056 R CB 0.344 30.403 30.300 -0.403 0.000 1.134 1056 R HN 0.883 nan 8.270 nan 0.000 0.560 1057 G N -0.891 107.090 108.800 -1.365 0.000 2.356 1057 G HA2 -0.014 3.946 3.960 0.000 0.000 0.288 1057 G HA3 -0.014 3.946 3.960 0.000 0.000 0.288 1057 G C -1.194 173.346 174.900 -0.601 0.000 1.302 1057 G CA -0.823 43.751 45.100 -0.877 0.000 0.887 1057 G HN 0.327 nan 8.290 nan 0.000 0.521 1058 H N -0.039 119.034 119.070 0.006 0.000 2.542 1058 H HA 0.515 5.072 4.556 0.000 0.000 0.283 1058 H C 1.090 176.460 175.328 0.069 0.000 1.059 1058 H CA 0.862 56.878 56.048 -0.054 0.000 1.162 1058 H CB 0.768 30.298 29.762 -0.387 0.000 1.539 1058 H HN 1.637 nan 8.280 nan 0.000 0.543 1059 G N 0.327 109.263 108.800 0.225 0.000 2.619 1059 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 1059 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 1059 G C 0.179 175.264 174.900 0.308 0.000 1.256 1059 G CA -0.297 44.961 45.100 0.264 0.000 0.826 1059 G HN 0.187 nan 8.290 nan 0.000 0.619 1060 L N 0.659 121.978 121.223 0.161 0.000 2.056 1060 L HA 0.043 4.384 4.340 0.000 0.000 0.207 1060 L C 2.397 179.185 176.870 -0.136 0.000 1.078 1060 L CA 3.127 57.787 54.840 -0.300 0.000 0.749 1060 L CB -0.883 40.945 42.059 -0.384 0.000 0.901 1060 L HN 0.979 nan 8.230 nan 0.000 0.433 1061 E N -0.745 119.474 120.200 0.032 0.000 2.023 1061 E HA -0.333 4.017 4.350 0.000 0.000 0.196 1061 E C 2.243 178.901 176.600 0.096 0.000 1.003 1061 E CA 2.001 58.435 56.400 0.056 0.000 0.809 1061 E CB -0.535 29.221 29.700 0.095 0.000 0.755 1061 E HN 0.571 nan 8.360 nan 0.000 0.449 1062 Y N 0.671 121.011 120.300 0.066 0.000 2.128 1062 Y HA -0.168 4.382 4.550 0.000 0.000 0.284 1062 Y C 2.180 178.146 175.900 0.110 0.000 1.154 1062 Y CA 2.267 60.422 58.100 0.092 0.000 1.149 1062 Y CB -0.740 37.806 38.460 0.142 0.000 0.976 1062 Y HN 0.140 nan 8.280 nan 0.000 0.505 1063 G N -0.477 108.528 108.800 0.342 0.000 2.459 1063 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 1063 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 1063 G C 1.696 176.664 174.900 0.114 0.000 1.183 1063 G CA 1.509 46.791 45.100 0.304 0.000 0.776 1063 G HN 0.365 nan 8.290 nan 0.000 0.552 1064 V N 0.907 120.827 119.914 0.011 0.000 2.407 1064 V HA -0.168 3.952 4.120 0.000 0.000 0.248 1064 V C 2.682 178.753 176.094 -0.038 0.000 1.055 1064 V CA 2.260 64.544 62.300 -0.026 0.000 1.049 1064 V CB -0.377 31.395 31.823 -0.086 0.000 0.662 1064 V HN 0.463 nan 8.190 nan 0.000 0.455 1065 K N 0.276 120.629 120.400 -0.078 0.000 2.057 1065 K HA -0.172 4.148 4.320 0.000 0.000 0.207 1065 K C 2.196 178.704 176.600 -0.153 0.000 1.049 1065 K CA 1.561 57.774 56.287 -0.124 0.000 0.931 1065 K CB -0.298 32.099 32.500 -0.172 0.000 0.714 1065 K HN 0.426 nan 8.250 nan 0.000 0.440 1066 A N 1.310 124.013 122.820 -0.196 0.000 1.898 1066 A HA -0.103 4.217 4.320 0.000 0.000 0.216 1066 A C 2.117 179.670 177.584 -0.053 0.000 1.181 1066 A CA 1.192 53.139 52.037 -0.151 0.000 0.620 1066 A CB -0.566 18.366 19.000 -0.112 0.000 0.819 1066 A HN 0.317 nan 8.150 nan 0.000 0.442 1067 L N -1.143 120.087 121.223 0.011 0.000 2.083 1067 L HA -0.160 4.180 4.340 0.000 0.000 0.209 1067 L C 2.786 179.643 176.870 -0.021 0.000 1.083 1067 L CA 1.662 56.524 54.840 0.037 0.000 0.752 1067 L CB -0.437 41.692 42.059 0.116 0.000 0.899 1067 L HN 0.470 nan 8.230 nan 0.000 0.433 1068 R N 0.810 121.291 120.500 -0.032 0.000 2.081 1068 R HA -0.238 4.102 4.340 0.000 0.000 0.235 1068 R C 2.332 178.588 176.300 -0.074 0.000 1.131 1068 R CA 1.733 57.807 56.100 -0.044 0.000 0.960 1068 R CB -0.037 30.236 30.300 -0.045 0.000 0.856 1068 R HN 0.062 nan 8.270 nan 0.000 0.436 1069 K N 0.083 120.426 120.400 -0.095 0.000 2.063 1069 K HA -0.111 4.209 4.320 0.000 0.000 0.208 1069 K C 1.770 178.282 176.600 -0.146 0.000 1.048 1069 K CA 1.826 58.040 56.287 -0.122 0.000 0.928 1069 K CB -0.315 32.111 32.500 -0.123 0.000 0.713 1069 K HN 0.082 nan 8.250 nan 0.000 0.442 1070 V N 1.247 121.081 119.914 -0.134 0.000 2.295 1070 V HA -0.245 3.875 4.120 0.000 0.000 0.246 1070 V C 2.478 178.532 176.094 -0.066 0.000 1.049 1070 V CA 2.211 64.434 62.300 -0.129 0.000 1.024 1070 V CB -0.541 31.034 31.823 -0.413 0.000 0.648 1070 V HN 0.468 nan 8.190 nan 0.000 0.447 1071 K N 0.028 120.388 120.400 -0.068 0.000 2.057 1071 K HA -0.217 4.103 4.320 0.000 0.000 0.207 1071 K C 2.085 178.658 176.600 -0.044 0.000 1.049 1071 K CA 1.864 58.137 56.287 -0.022 0.000 0.931 1071 K CB -0.103 32.393 32.500 -0.005 0.000 0.714 1071 K HN 0.588 nan 8.250 nan 0.000 0.440 1072 E N 0.169 120.317 120.200 -0.086 0.000 2.072 1072 E HA -0.190 4.160 4.350 0.000 0.000 0.190 1072 E C 1.973 178.467 176.600 -0.177 0.000 0.982 1072 E CA 1.062 57.398 56.400 -0.107 0.000 0.803 1072 E CB 0.066 29.703 29.700 -0.105 0.000 0.755 1072 E HN 0.413 nan 8.360 nan 0.000 0.453 1073 E N -0.380 119.638 120.200 -0.303 0.000 2.158 1073 E HA -0.107 4.243 4.350 0.000 0.000 0.191 1073 E C 0.997 177.193 176.600 -0.674 0.000 0.982 1073 E CA 0.769 56.833 56.400 -0.561 0.000 0.823 1073 E CB 0.207 29.397 29.700 -0.849 0.000 0.766 1073 E HN 0.156 nan 8.360 nan 0.000 0.468 1074 F N -1.280 118.612 119.950 -0.097 0.000 2.724 1074 F HA 0.360 4.887 4.527 0.000 0.000 0.306 1074 F C 1.353 177.118 175.800 -0.058 0.000 1.100 1074 F CA 0.392 58.341 58.000 -0.086 0.000 1.255 1074 F CB 1.095 40.024 39.000 -0.117 0.000 1.072 1074 F HN 0.080 nan 8.300 nan 0.000 0.589 1075 G N 1.405 110.252 108.800 0.078 0.000 2.198 1075 G HA2 -0.269 3.692 3.960 0.000 0.000 0.260 1075 G HA3 -0.269 3.692 3.960 0.000 0.000 0.260 1075 G C -0.217 174.734 174.900 0.085 0.000 1.025 1075 G CA -0.207 44.928 45.100 0.060 0.000 0.769 1075 G HN 0.122 nan 8.290 nan 0.000 0.507 1076 L N 0.196 121.481 121.223 0.104 0.000 2.357 1076 L HA 0.512 4.852 4.340 0.000 0.000 0.273 1076 L C 1.071 178.007 176.870 0.110 0.000 1.080 1076 L CA -0.606 54.303 54.840 0.115 0.000 0.803 1076 L CB 1.073 43.202 42.059 0.118 0.000 1.174 1076 L HN 0.158 nan 8.230 nan 0.000 0.443 1077 K N 2.512 122.989 120.400 0.127 0.000 2.219 1077 K HA 0.424 4.745 4.320 0.000 0.000 0.258 1077 K C -0.743 175.942 176.600 0.141 0.000 1.008 1077 K CA -0.408 55.947 56.287 0.112 0.000 0.928 1077 K CB 0.825 33.385 32.500 0.099 0.000 0.983 1077 K HN 0.312 nan 8.250 nan 0.000 0.484 1078 I N 0.868 121.511 120.570 0.122 0.000 2.608 1078 I HA 0.244 4.414 4.170 0.000 0.000 0.295 1078 I C -0.052 176.135 176.117 0.116 0.000 1.049 1078 I CA -0.394 60.998 61.300 0.153 0.000 1.063 1078 I CB 1.917 40.000 38.000 0.137 0.000 1.248 1078 I HN 0.581 nan 8.210 nan 0.000 0.424 1079 T N 3.191 117.819 114.554 0.123 0.000 2.933 1079 T HA 0.658 5.008 4.350 0.000 0.000 0.305 1079 T C -1.051 173.711 174.700 0.104 0.000 1.092 1079 T CA -0.228 61.923 62.100 0.085 0.000 1.008 1079 T CB 1.702 70.596 68.868 0.043 0.000 1.102 1079 T HN 0.831 nan 8.240 nan 0.000 0.469 1080 T N 2.447 117.061 114.554 0.100 0.000 2.840 1080 T HA 0.524 4.875 4.350 0.000 0.000 0.317 1080 T C -2.008 172.719 174.700 0.044 0.000 1.401 1080 T CA -0.722 61.444 62.100 0.111 0.000 1.028 1080 T CB 1.416 70.418 68.868 0.224 0.000 1.317 1080 T HN 0.807 nan 8.240 nan 0.000 0.495 1081 D N 2.944 123.310 120.400 -0.056 0.000 2.225 1081 D HA 0.502 5.142 4.640 0.000 0.000 0.249 1081 D C 0.426 176.463 176.300 -0.439 0.000 1.052 1081 D CA -0.622 53.255 54.000 -0.205 0.000 0.909 1081 D CB 0.845 41.519 40.800 -0.210 0.000 1.186 1081 D HN 0.766 nan 8.370 nan 0.000 0.431 1082 I N -2.287 118.023 120.570 -0.433 0.000 2.707 1082 I HA 0.392 4.562 4.170 0.000 0.000 0.309 1082 I C 0.059 175.754 176.117 -0.702 0.000 1.001 1082 I CA -0.884 60.130 61.300 -0.476 0.000 1.129 1082 I CB 1.931 39.809 38.000 -0.203 0.000 1.308 1082 I HN 0.316 nan 8.210 nan 0.000 0.466 1083 H N 1.589 120.611 119.070 -0.080 0.000 3.255 1083 H HA 0.452 5.008 4.556 0.000 0.000 0.256 1083 H C -0.371 174.934 175.328 -0.039 0.000 1.049 1083 H CA 0.040 56.052 56.048 -0.060 0.000 1.202 1083 H CB 1.076 30.805 29.762 -0.054 0.000 1.497 1083 H HN 0.661 nan 8.280 nan 0.000 0.503 1084 E N -0.094 120.076 120.200 -0.050 0.000 2.390 1084 E HA 0.268 4.618 4.350 0.000 0.000 0.277 1084 E C 0.137 176.653 176.600 -0.140 0.000 0.939 1084 E CA -0.390 55.999 56.400 -0.018 0.000 0.769 1084 E CB 2.623 32.416 29.700 0.154 0.000 1.251 1084 E HN -0.162 nan 8.360 nan 0.000 0.450 1085 S N 1.358 117.067 115.700 0.016 0.000 2.380 1085 S HA -0.184 4.286 4.470 0.000 0.000 0.229 1085 S C 1.627 176.244 174.600 0.029 0.000 1.043 1085 S CA 1.930 60.148 58.200 0.030 0.000 1.038 1085 S CB -0.307 62.952 63.200 0.098 0.000 0.872 1085 S HN 0.735 nan 8.310 nan 0.000 0.456 1086 W N 2.055 123.384 121.300 0.049 0.000 2.364 1086 W HA -0.159 4.501 4.660 0.000 0.000 0.281 1086 W C 1.296 177.837 176.519 0.038 0.000 1.219 1086 W CA 1.028 58.396 57.345 0.040 0.000 1.220 1086 W CB -1.012 28.471 29.460 0.038 0.000 1.127 1086 W HN 0.419 nan 8.180 nan 0.000 0.556 1087 Q N 0.960 120.303 119.800 -0.761 0.000 2.369 1087 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 1087 Q C 2.685 178.526 176.000 -0.265 0.000 0.963 1087 Q CA 1.383 56.761 55.803 -0.709 0.000 0.894 1087 Q CB -0.394 27.854 28.738 -0.817 0.000 0.965 1087 Q HN 0.342 nan 8.270 nan 0.000 0.475 1088 A N 1.859 124.587 122.820 -0.153 0.000 1.865 1088 A HA -0.297 4.023 4.320 0.000 0.000 0.217 1088 A C 1.989 179.554 177.584 -0.031 0.000 1.191 1088 A CA 1.756 53.752 52.037 -0.067 0.000 0.623 1088 A CB -0.607 18.376 19.000 -0.029 0.000 0.826 1088 A HN 0.439 nan 8.150 nan 0.000 0.444 1089 E N -0.348 119.853 120.200 0.001 0.000 2.033 1089 E HA -0.189 4.161 4.350 0.000 0.000 0.199 1089 E C -0.403 176.202 176.600 0.008 0.000 1.011 1089 E CA 1.750 58.163 56.400 0.021 0.000 0.815 1089 E CB -0.707 29.025 29.700 0.052 0.000 0.755 1089 E HN 0.504 nan 8.360 nan 0.000 0.451 1090 P HA -0.134 nan 4.420 nan 0.000 0.215 1090 P C 1.733 179.006 177.300 -0.046 0.000 1.157 1090 P CA 1.146 64.239 63.100 -0.012 0.000 0.868 1090 P CB -0.125 31.575 31.700 -0.001 0.000 0.788 1091 V N 0.906 120.770 119.914 -0.084 0.000 2.469 1091 V HA -0.237 3.883 4.120 0.000 0.000 0.251 1091 V C 2.796 178.882 176.094 -0.013 0.000 1.064 1091 V CA 2.120 64.381 62.300 -0.065 0.000 1.066 1091 V CB -1.711 30.082 31.823 -0.049 0.000 0.667 1091 V HN 0.131 nan 8.190 nan 0.000 0.461 1092 A N -0.639 122.176 122.820 -0.007 0.000 2.121 1092 A HA -0.187 4.133 4.320 0.000 0.000 0.218 1092 A C 2.093 179.684 177.584 0.012 0.000 1.154 1092 A CA 1.375 53.418 52.037 0.010 0.000 0.679 1092 A CB -0.392 18.615 19.000 0.012 0.000 0.795 1092 A HN 0.659 nan 8.150 nan 0.000 0.458 1093 E N -1.079 119.124 120.200 0.004 0.000 2.204 1093 E HA -0.077 4.274 4.350 0.000 0.000 0.194 1093 E C 1.626 178.231 176.600 0.008 0.000 0.989 1093 E CA 1.232 57.636 56.400 0.005 0.000 0.824 1093 E CB -0.002 29.697 29.700 -0.001 0.000 0.756 1093 E HN 0.433 nan 8.360 nan 0.000 0.477 1094 V N -0.253 119.668 119.914 0.011 0.000 3.484 1094 V HA 0.318 4.438 4.120 0.000 0.000 0.252 1094 V C 0.137 176.255 176.094 0.040 0.000 1.282 1094 V CA 0.319 62.631 62.300 0.021 0.000 1.104 1094 V CB 0.796 32.629 31.823 0.016 0.000 0.868 1094 V HN 0.117 nan 8.190 nan 0.000 0.457 1095 A N 0.471 123.318 122.820 0.045 0.000 2.362 1095 A HA 0.312 4.632 4.320 0.000 0.000 0.276 1095 A C 0.773 178.390 177.584 0.055 0.000 1.153 1095 A CA 0.141 52.214 52.037 0.061 0.000 0.813 1095 A CB 0.073 19.111 19.000 0.064 0.000 1.081 1095 A HN 0.500 nan 8.150 nan 0.000 0.507 1096 D N 1.515 121.952 120.400 0.063 0.000 2.213 1096 D HA 0.076 4.716 4.640 0.000 0.000 0.205 1096 D C 0.122 176.462 176.300 0.067 0.000 0.961 1096 D CA 1.404 55.441 54.000 0.062 0.000 0.853 1096 D CB 0.286 41.126 40.800 0.066 0.000 0.967 1096 D HN 0.564 nan 8.370 nan 0.000 0.496 1097 I N 1.579 122.185 120.570 0.060 0.000 2.478 1097 I HA 0.265 4.435 4.170 0.000 0.000 0.287 1097 I C -0.464 175.683 176.117 0.050 0.000 1.042 1097 I CA -0.588 60.747 61.300 0.059 0.000 1.067 1097 I CB 2.706 40.715 38.000 0.014 0.000 1.233 1097 I HN -0.308 nan 8.210 nan 0.000 0.431 1098 I N 5.792 126.392 120.570 0.050 0.000 2.325 1098 I HA 0.212 4.382 4.170 0.000 0.000 0.291 1098 I C 0.158 176.285 176.117 0.016 0.000 1.019 1098 I CA -0.254 61.064 61.300 0.030 0.000 1.302 1098 I CB 1.262 39.273 38.000 0.019 0.000 1.401 1098 I HN 0.604 nan 8.210 nan 0.000 0.485 1099 Q N 6.800 126.597 119.800 -0.005 0.000 2.256 1099 Q HA 0.404 4.744 4.340 0.000 0.000 0.254 1099 Q C -1.152 174.803 176.000 -0.075 0.000 0.916 1099 Q CA -0.689 55.096 55.803 -0.031 0.000 0.932 1099 Q CB 1.392 30.119 28.738 -0.017 0.000 1.207 1099 Q HN 0.492 nan 8.270 nan 0.000 0.426 1100 I N 6.527 127.053 120.570 -0.073 0.000 2.330 1100 I HA 0.341 4.511 4.170 0.000 0.000 0.289 1100 I C -2.168 173.886 176.117 -0.105 0.000 1.001 1100 I CA -2.589 58.664 61.300 -0.079 0.000 1.193 1100 I CB 0.821 38.797 38.000 -0.041 0.000 1.345 1100 I HN 0.556 nan 8.210 nan 0.000 0.461 1101 P HA 0.029 nan 4.420 nan 0.000 0.267 1101 P C 0.681 177.896 177.300 -0.143 0.000 1.201 1101 P CA 0.174 63.193 63.100 -0.135 0.000 0.775 1101 P CB 0.900 32.575 31.700 -0.042 0.000 0.854 1102 A N 2.270 124.922 122.820 -0.280 0.000 1.873 1102 A HA -0.226 4.094 4.320 0.000 0.000 0.218 1102 A C 1.721 179.275 177.584 -0.050 0.000 1.193 1102 A CA 1.804 53.667 52.037 -0.290 0.000 0.629 1102 A CB -1.726 16.985 19.000 -0.482 0.000 0.826 1102 A HN 0.518 nan 8.150 nan 0.000 0.447 1103 F N -0.199 119.778 119.950 0.045 0.000 2.333 1103 F HA -0.017 4.510 4.527 0.000 0.000 0.300 1103 F C 1.654 177.576 175.800 0.203 0.000 1.083 1103 F CA 0.508 58.634 58.000 0.211 0.000 1.395 1103 F CB -0.570 38.501 39.000 0.117 0.000 1.056 1103 F HN 0.107 nan 8.300 nan 0.000 0.529 1104 L N -0.632 120.753 121.223 0.269 0.000 2.667 1104 L HA 0.077 4.417 4.340 0.000 0.000 0.232 1104 L C 1.998 178.947 176.870 0.131 0.000 1.138 1104 L CA 0.001 54.947 54.840 0.177 0.000 0.921 1104 L CB -0.723 41.406 42.059 0.117 0.000 1.180 1104 L HN 0.243 nan 8.230 nan 0.000 0.487 1105 C N -1.143 118.239 119.300 0.137 0.000 2.421 1105 C HA -0.034 4.426 4.460 0.000 0.000 0.296 1105 C C 2.204 177.254 174.990 0.100 0.000 1.470 1105 C CA 0.067 59.131 59.018 0.076 0.000 1.779 1105 C CB -0.991 26.751 27.740 0.003 0.000 1.715 1105 C HN 0.465 nan 8.230 nan 0.000 0.564 1106 R N -0.363 120.225 120.500 0.146 0.000 2.404 1106 R HA 0.145 4.486 4.340 0.000 0.000 0.237 1106 R C 0.134 176.463 176.300 0.048 0.000 0.907 1106 R CA 0.012 56.170 56.100 0.096 0.000 1.063 1106 R CB -0.040 30.329 30.300 0.116 0.000 1.134 1106 R HN 0.564 nan 8.270 nan 0.000 0.529 1107 Q N 1.418 121.250 119.800 0.053 0.000 2.381 1107 Q HA 0.067 4.408 4.340 0.000 0.000 0.243 1107 Q C 0.788 176.803 176.000 0.025 0.000 1.154 1107 Q CA 0.314 56.138 55.803 0.035 0.000 0.899 1107 Q CB 0.850 29.616 28.738 0.047 0.000 1.396 1107 Q HN 0.050 nan 8.270 nan 0.000 0.485 1108 T N 1.560 116.121 114.554 0.011 0.000 2.653 1108 T HA -0.185 4.165 4.350 0.000 0.000 0.268 1108 T C 0.906 175.620 174.700 0.022 0.000 1.035 1108 T CA 1.769 63.871 62.100 0.004 0.000 1.154 1108 T CB 0.086 68.942 68.868 -0.019 0.000 0.862 1108 T HN 0.479 nan 8.240 nan 0.000 0.441 1109 D N 0.661 121.079 120.400 0.029 0.000 2.144 1109 D HA -0.019 4.621 4.640 0.000 0.000 0.199 1109 D C 2.061 178.386 176.300 0.041 0.000 0.984 1109 D CA 0.510 54.535 54.000 0.042 0.000 0.834 1109 D CB -0.462 40.367 40.800 0.048 0.000 0.955 1109 D HN 0.184 nan 8.370 nan 0.000 0.465 1110 L N 0.736 121.979 121.223 0.034 0.000 2.017 1110 L HA -0.111 4.229 4.340 0.000 0.000 0.208 1110 L C 2.276 179.157 176.870 0.018 0.000 1.073 1110 L CA 1.320 56.172 54.840 0.020 0.000 0.745 1110 L CB -0.554 41.515 42.059 0.017 0.000 0.894 1110 L HN -0.002 nan 8.230 nan 0.000 0.432 1111 L N -1.605 119.632 121.223 0.024 0.000 2.012 1111 L HA -0.257 4.083 4.340 0.000 0.000 0.210 1111 L C 2.453 179.349 176.870 0.043 0.000 1.073 1111 L CA 0.831 55.688 54.840 0.028 0.000 0.748 1111 L CB -0.689 41.387 42.059 0.028 0.000 0.891 1111 L HN 0.281 nan 8.230 nan 0.000 0.431 1112 L N -0.096 121.159 121.223 0.055 0.000 2.046 1112 L HA -0.162 4.179 4.340 0.000 0.000 0.208 1112 L C 2.768 179.673 176.870 0.058 0.000 1.077 1112 L CA 2.039 56.924 54.840 0.076 0.000 0.747 1112 L CB -1.324 40.790 42.059 0.092 0.000 0.896 1112 L HN 0.186 nan 8.230 nan 0.000 0.432 1113 A N -0.927 121.920 122.820 0.045 0.000 1.902 1113 A HA -0.141 4.179 4.320 0.000 0.000 0.217 1113 A C 2.477 180.076 177.584 0.025 0.000 1.181 1113 A CA 1.822 53.881 52.037 0.036 0.000 0.623 1113 A CB -0.806 18.211 19.000 0.028 0.000 0.818 1113 A HN 0.407 nan 8.150 nan 0.000 0.443 1114 A N -0.150 122.682 122.820 0.020 0.000 1.873 1114 A HA 0.213 4.533 4.320 0.000 0.000 0.215 1114 A C 2.541 180.143 177.584 0.029 0.000 1.186 1114 A CA 2.009 54.056 52.037 0.017 0.000 0.616 1114 A CB -1.148 17.860 19.000 0.013 0.000 0.823 1114 A HN 1.080 nan 8.150 nan 0.000 0.442 1115 A N 1.118 123.961 122.820 0.038 0.000 1.892 1115 A HA -0.236 4.085 4.320 0.000 0.000 0.218 1115 A C 2.063 179.666 177.584 0.033 0.000 1.188 1115 A CA 2.185 54.246 52.037 0.041 0.000 0.631 1115 A CB -0.636 18.398 19.000 0.056 0.000 0.822 1115 A HN 0.719 nan 8.150 nan 0.000 0.447 1116 K N 0.097 120.517 120.400 0.032 0.000 2.504 1116 K HA -0.071 4.249 4.320 0.000 0.000 0.195 1116 K C 1.335 177.947 176.600 0.021 0.000 1.036 1116 K CA 1.581 57.882 56.287 0.023 0.000 0.984 1116 K CB -0.672 31.843 32.500 0.025 0.000 0.788 1116 K HN 0.501 nan 8.250 nan 0.000 0.488 1117 T N -3.324 111.244 114.554 0.024 0.000 3.088 1117 T HA 0.173 4.523 4.350 0.000 0.000 0.259 1117 T C 1.613 176.327 174.700 0.023 0.000 1.122 1117 T CA 0.512 62.626 62.100 0.022 0.000 1.095 1117 T CB -0.111 68.770 68.868 0.022 0.000 0.930 1117 T HN 0.484 nan 8.240 nan 0.000 0.508 1118 G N 1.469 110.283 108.800 0.023 0.000 2.199 1118 G HA2 -0.242 3.719 3.960 0.000 0.000 0.254 1118 G HA3 -0.242 3.719 3.960 0.000 0.000 0.254 1118 G C 0.362 175.281 174.900 0.032 0.000 0.982 1118 G CA -0.047 45.067 45.100 0.024 0.000 0.632 1118 G HN 0.611 nan 8.290 nan 0.000 0.529 1119 R N 0.705 121.228 120.500 0.037 0.000 2.583 1119 R HA 0.713 5.053 4.340 0.000 0.000 0.268 1119 R C 0.848 177.186 176.300 0.064 0.000 1.101 1119 R CA 0.233 56.362 56.100 0.049 0.000 1.180 1119 R CB 0.113 30.441 30.300 0.046 0.000 1.128 1119 R HN 0.688 nan 8.270 nan 0.000 0.568 1120 A N 0.776 123.650 122.820 0.090 0.000 2.351 1120 A HA 0.436 4.757 4.320 0.000 0.000 0.257 1120 A C -0.362 177.302 177.584 0.134 0.000 1.087 1120 A CA -0.405 51.713 52.037 0.135 0.000 0.798 1120 A CB 0.637 19.773 19.000 0.225 0.000 1.033 1120 A HN 0.327 nan 8.150 nan 0.000 0.488 1121 V N 2.449 122.455 119.914 0.154 0.000 2.531 1121 V HA 0.363 4.483 4.120 0.000 0.000 0.301 1121 V C -0.524 175.680 176.094 0.182 0.000 1.034 1121 V CA -0.782 61.593 62.300 0.124 0.000 0.865 1121 V CB 1.765 33.632 31.823 0.074 0.000 0.995 1121 V HN 0.935 nan 8.190 nan 0.000 0.424 1122 N N 3.855 122.631 118.700 0.126 0.000 2.479 1122 N HA 0.466 5.207 4.740 0.000 0.000 0.261 1122 N C -1.130 174.393 175.510 0.022 0.000 0.979 1122 N CA -0.275 52.843 53.050 0.113 0.000 0.930 1122 N CB 1.802 40.304 38.487 0.026 0.000 1.172 1122 N HN 0.375 nan 8.380 nan 0.000 0.499 1123 V N 4.278 124.204 119.914 0.021 0.000 2.383 1123 V HA 0.326 4.446 4.120 0.000 0.000 0.275 1123 V C 0.298 176.337 176.094 -0.092 0.000 1.036 1123 V CA -0.803 61.477 62.300 -0.034 0.000 0.889 1123 V CB 0.952 32.769 31.823 -0.011 0.000 0.985 1123 V HN 0.482 nan 8.190 nan 0.000 0.459 1124 K N 4.087 124.392 120.400 -0.160 0.000 2.349 1124 K HA 0.165 4.485 4.320 0.000 0.000 0.288 1124 K C 0.127 176.594 176.600 -0.222 0.000 1.058 1124 K CA -0.214 55.928 56.287 -0.242 0.000 0.953 1124 K CB 0.740 33.040 32.500 -0.332 0.000 0.997 1124 K HN 0.641 nan 8.250 nan 0.000 0.477 1125 K N 1.789 122.056 120.400 -0.221 0.000 2.412 1125 K HA 0.067 4.387 4.320 0.000 0.000 0.284 1125 K C 0.310 176.694 176.600 -0.359 0.000 1.046 1125 K CA -0.092 56.051 56.287 -0.239 0.000 0.999 1125 K CB 0.377 32.758 32.500 -0.200 0.000 0.941 1125 K HN 0.685 nan 8.250 nan 0.000 0.474 1126 G N 3.281 111.778 108.800 -0.506 0.000 2.484 1126 G HA2 -0.090 3.870 3.960 0.000 0.000 0.235 1126 G HA3 -0.090 3.870 3.960 0.000 0.000 0.235 1126 G C 0.151 174.557 174.900 -0.825 0.000 1.282 1126 G CA -0.434 44.121 45.100 -0.907 0.000 0.857 1126 G HN 0.823 nan 8.290 nan 0.000 0.571 1127 Q N 0.668 120.134 119.800 -0.557 0.000 2.439 1127 Q HA -0.037 4.303 4.340 0.000 0.000 0.211 1127 Q C 1.578 177.485 176.000 -0.155 0.000 0.978 1127 Q CA 1.309 56.970 55.803 -0.237 0.000 0.897 1127 Q CB -0.181 28.554 28.738 -0.004 0.000 0.956 1127 Q HN 0.835 nan 8.270 nan 0.000 0.483 1128 F N -3.058 116.901 119.950 0.016 0.000 2.721 1128 F HA 0.356 4.883 4.527 -0.000 0.000 0.301 1128 F C 0.257 176.030 175.800 -0.045 0.000 1.096 1128 F CA -0.867 57.131 58.000 -0.004 0.000 1.308 1128 F CB 0.185 39.192 39.000 0.012 0.000 1.086 1128 F HN -0.120 nan 8.300 nan 0.000 0.587 1129 L N 2.047 123.097 121.223 -0.290 0.000 2.307 1129 L HA 0.728 5.068 4.340 0.000 0.000 0.282 1129 L C 0.253 176.972 176.870 -0.252 0.000 1.051 1129 L CA -1.058 53.675 54.840 -0.179 0.000 0.804 1129 L CB 1.082 42.978 42.059 -0.272 0.000 1.197 1129 L HN 0.210 nan 8.230 nan 0.000 0.431 1130 A N 5.902 128.530 122.820 -0.320 0.000 2.322 1130 A HA 0.538 4.858 4.320 0.000 0.000 0.269 1130 A C -1.829 175.369 177.584 -0.643 0.000 1.094 1130 A CA -1.060 50.581 52.037 -0.660 0.000 0.807 1130 A CB -0.085 18.294 19.000 -1.036 0.000 1.047 1130 A HN 0.748 nan 8.150 nan 0.000 0.487 1131 P HA -0.165 nan 4.420 nan 0.000 0.215 1131 P C 0.917 178.258 177.300 0.069 0.000 1.153 1131 P CA 2.022 64.975 63.100 -0.245 0.000 0.853 1131 P CB -0.108 31.506 31.700 -0.144 0.000 0.788 1132 W N -0.668 120.758 121.300 0.211 0.000 2.699 1132 W HA 0.046 4.707 4.660 0.001 0.000 0.249 1132 W C 0.722 177.305 176.519 0.108 0.000 1.280 1132 W CA 0.400 57.922 57.345 0.296 0.000 1.345 1132 W CB -1.589 27.997 29.460 0.210 0.000 1.128 1132 W HN -0.113 nan 8.180 nan 0.000 0.642 1133 D N 0.852 121.268 120.400 0.027 0.000 2.355 1133 D HA -0.095 4.545 4.640 0.000 0.000 0.218 1133 D C 2.031 178.298 176.300 -0.055 0.000 1.004 1133 D CA 1.713 55.708 54.000 -0.008 0.000 0.880 1133 D CB -0.359 40.413 40.800 -0.048 0.000 0.911 1133 D HN 0.366 nan 8.370 nan 0.000 0.528 1134 T N -1.765 112.790 114.554 0.002 0.000 3.055 1134 T HA -0.050 4.300 4.350 0.000 0.000 0.265 1134 T C 1.751 176.287 174.700 -0.273 0.000 1.111 1134 T CA 0.432 62.533 62.100 0.002 0.000 1.118 1134 T CB 0.209 69.210 68.868 0.222 0.000 0.909 1134 T HN 0.057 nan 8.240 nan 0.000 0.501 1135 K N 1.537 121.482 120.400 -0.758 0.000 2.032 1135 K HA -0.164 4.157 4.320 0.000 0.000 0.209 1135 K C 1.999 178.251 176.600 -0.581 0.000 1.048 1135 K CA 1.645 57.104 56.287 -1.380 0.000 0.927 1135 K CB -0.222 31.287 32.500 -1.652 0.000 0.712 1135 K HN 0.214 nan 8.250 nan 0.000 0.441 1136 N N 0.397 118.887 118.700 -0.349 0.000 2.309 1136 N HA -0.111 4.629 4.740 0.000 0.000 0.182 1136 N C 1.716 177.143 175.510 -0.137 0.000 1.018 1136 N CA 0.916 53.846 53.050 -0.200 0.000 0.876 1136 N CB -0.074 38.331 38.487 -0.136 0.000 0.972 1136 N HN 0.045 nan 8.380 nan 0.000 0.434 1137 V N 0.560 120.402 119.914 -0.120 0.000 2.358 1137 V HA -0.138 3.982 4.120 0.000 0.000 0.246 1137 V C 2.369 178.440 176.094 -0.039 0.000 1.047 1137 V CA 1.074 63.340 62.300 -0.056 0.000 1.035 1137 V CB -0.385 31.421 31.823 -0.028 0.000 0.658 1137 V HN 0.050 nan 8.190 nan 0.000 0.452 1138 V N -0.187 119.692 119.914 -0.060 0.000 2.427 1138 V HA -0.240 3.880 4.120 0.000 0.000 0.248 1138 V C 2.417 178.506 176.094 -0.009 0.000 1.051 1138 V CA 2.084 64.379 62.300 -0.008 0.000 1.048 1138 V CB -0.514 31.329 31.823 0.033 0.000 0.666 1138 V HN 0.637 nan 8.190 nan 0.000 0.456 1139 E N 0.466 120.631 120.200 -0.058 0.000 2.051 1139 E HA -0.258 4.092 4.350 0.000 0.000 0.192 1139 E C 2.295 178.912 176.600 0.028 0.000 0.991 1139 E CA 1.402 57.789 56.400 -0.021 0.000 0.799 1139 E CB -0.031 29.626 29.700 -0.071 0.000 0.748 1139 E HN 0.564 nan 8.360 nan 0.000 0.449 1140 K N 0.235 120.626 120.400 -0.015 0.000 2.044 1140 K HA -0.170 4.150 4.320 0.000 0.000 0.210 1140 K C 2.324 178.985 176.600 0.102 0.000 1.049 1140 K CA 1.385 57.673 56.287 0.002 0.000 0.927 1140 K CB -0.193 32.288 32.500 -0.033 0.000 0.713 1140 K HN 0.220 nan 8.250 nan 0.000 0.443 1141 L N 1.010 122.275 121.223 0.070 0.000 2.056 1141 L HA -0.195 4.145 4.340 0.000 0.000 0.207 1141 L C 2.360 179.286 176.870 0.093 0.000 1.078 1141 L CA 1.341 56.228 54.840 0.078 0.000 0.749 1141 L CB -0.338 41.752 42.059 0.051 0.000 0.901 1141 L HN 0.157 nan 8.230 nan 0.000 0.433 1142 K N -0.487 119.967 120.400 0.090 0.000 2.097 1142 K HA -0.215 4.105 4.320 0.000 0.000 0.206 1142 K C 2.077 178.742 176.600 0.109 0.000 1.049 1142 K CA 1.541 57.876 56.287 0.080 0.000 0.933 1142 K CB -0.263 32.280 32.500 0.071 0.000 0.717 1142 K HN 0.123 nan 8.250 nan 0.000 0.442 1143 F N 1.008 120.956 119.950 -0.004 0.000 2.171 1143 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 1143 F C 1.824 177.625 175.800 0.002 0.000 1.090 1143 F CA 1.563 59.561 58.000 -0.002 0.000 1.293 1143 F CB -0.162 38.835 39.000 -0.006 0.000 1.013 1143 F HN -0.027 nan 8.300 nan 0.000 0.486 1144 G N -1.256 107.672 108.800 0.213 0.000 3.088 1144 G HA2 0.317 4.277 3.960 0.000 0.000 0.212 1144 G HA3 0.317 4.277 3.960 0.000 0.000 0.212 1144 G C 1.227 176.140 174.900 0.022 0.000 1.173 1144 G CA 0.324 45.491 45.100 0.112 0.000 0.779 1144 G HN 0.895 nan 8.290 nan 0.000 0.540 1145 G N -1.370 107.430 108.800 0.000 0.000 2.179 1145 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 1145 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 1145 G C 0.557 175.463 174.900 0.009 0.000 0.990 1145 G CA 0.069 45.163 45.100 -0.010 0.000 0.646 1145 G HN 1.299 nan 8.290 nan 0.000 0.517 1146 A N 0.029 122.864 122.820 0.026 0.000 2.488 1146 A HA 0.674 4.994 4.320 0.000 0.000 0.249 1146 A C 1.054 178.647 177.584 0.014 0.000 1.083 1146 A CA 1.250 53.303 52.037 0.025 0.000 0.768 1146 A CB 0.335 19.356 19.000 0.035 0.000 1.017 1146 A HN 0.419 nan 8.150 nan 0.000 0.496 1147 K N 0.527 120.932 120.400 0.008 0.000 2.391 1147 K HA 0.124 4.444 4.320 0.000 0.000 0.197 1147 K C 0.220 176.806 176.600 -0.024 0.000 1.087 1147 K CA 0.427 56.712 56.287 -0.003 0.000 1.012 1147 K CB 0.689 33.190 32.500 0.002 0.000 0.925 1147 K HN 0.795 nan 8.250 nan 0.000 0.547 1148 E N 1.697 121.882 120.200 -0.025 0.000 2.235 1148 E HA 0.319 4.669 4.350 0.000 0.000 0.252 1148 E C -1.323 175.214 176.600 -0.106 0.000 0.886 1148 E CA -0.303 56.047 56.400 -0.084 0.000 0.767 1148 E CB 0.786 30.480 29.700 -0.010 0.000 1.205 1148 E HN 0.038 nan 8.360 nan 0.000 0.421 1149 I N 4.283 124.719 120.570 -0.224 0.000 2.509 1149 I HA 0.390 4.560 4.170 0.000 0.000 0.293 1149 I C -1.118 174.809 176.117 -0.317 0.000 1.020 1149 I CA -0.909 60.302 61.300 -0.147 0.000 1.088 1149 I CB 1.326 39.301 38.000 -0.042 0.000 1.267 1149 I HN 0.509 nan 8.210 nan 0.000 0.430 1150 Y N 5.451 125.761 120.300 0.017 0.000 2.499 1150 Y HA 0.641 5.191 4.550 0.000 0.000 0.347 1150 Y C -0.542 175.356 175.900 -0.003 0.000 0.987 1150 Y CA -0.800 57.302 58.100 0.002 0.000 1.044 1150 Y CB 2.000 40.453 38.460 -0.013 0.000 1.245 1150 Y HN 0.262 nan 8.280 nan 0.000 0.461 1151 L N 2.763 124.078 121.223 0.153 0.000 2.349 1151 L HA 0.560 4.900 4.340 0.000 0.000 0.278 1151 L C -0.700 176.185 176.870 0.024 0.000 0.996 1151 L CA -0.535 54.348 54.840 0.071 0.000 0.825 1151 L CB 2.010 44.118 42.059 0.081 0.000 1.243 1151 L HN 0.654 nan 8.230 nan 0.000 0.412 1152 T N 1.239 115.761 114.554 -0.052 0.000 2.771 1152 T HA 0.229 4.579 4.350 0.000 0.000 0.281 1152 T C -0.305 174.302 174.700 -0.156 0.000 0.982 1152 T CA -0.433 61.594 62.100 -0.122 0.000 0.978 1152 T CB 1.611 70.333 68.868 -0.243 0.000 0.930 1152 T HN 0.393 nan 8.240 nan 0.000 0.447 1153 E N 2.662 122.792 120.200 -0.117 0.000 2.152 1153 E HA 0.280 4.630 4.350 0.000 0.000 0.285 1153 E C 0.426 176.898 176.600 -0.214 0.000 1.043 1153 E CA -0.625 55.703 56.400 -0.120 0.000 0.839 1153 E CB 0.410 30.112 29.700 0.002 0.000 1.069 1153 E HN 0.598 nan 8.360 nan 0.000 0.399 1154 R N 3.175 123.531 120.500 -0.239 0.000 2.616 1154 R HA 0.518 4.858 4.340 0.000 0.000 0.427 1154 R C 0.224 176.414 176.300 -0.183 0.000 1.030 1154 R CA -0.209 55.737 56.100 -0.256 0.000 1.133 1154 R CB 0.156 30.266 30.300 -0.316 0.000 1.444 1154 R HN 0.604 nan 8.270 nan 0.000 0.578 1155 G N -0.014 108.687 108.800 -0.166 0.000 2.663 1155 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 1155 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 1155 G C -0.858 173.961 174.900 -0.135 0.000 1.246 1155 G CA -0.462 44.556 45.100 -0.136 0.000 0.795 1155 G HN 0.185 nan 8.290 nan 0.000 0.627 1156 T N 0.874 115.367 114.554 -0.100 0.000 2.893 1156 T HA 0.660 5.010 4.350 0.000 0.000 0.291 1156 T C 0.421 175.135 174.700 0.023 0.000 1.028 1156 T CA -0.052 62.007 62.100 -0.069 0.000 0.995 1156 T CB 1.694 70.509 68.868 -0.089 0.000 1.051 1156 T HN 0.891 nan 8.240 nan 0.000 0.470 1157 T N 2.977 117.564 114.554 0.056 0.000 2.831 1157 T HA 0.178 4.528 4.350 0.000 0.000 0.291 1157 T C -0.746 174.055 174.700 0.167 0.000 0.981 1157 T CA 0.449 62.615 62.100 0.111 0.000 1.174 1157 T CB -0.480 68.454 68.868 0.111 0.000 0.929 1157 T HN 0.433 nan 8.240 nan 0.000 0.532 1158 F N 3.783 123.720 119.950 -0.022 0.000 2.676 1158 F HA 0.524 5.051 4.527 0.000 0.000 0.371 1158 F C 0.660 176.425 175.800 -0.059 0.000 1.141 1158 F CA 0.071 58.045 58.000 -0.043 0.000 1.133 1158 F CB 0.040 39.019 39.000 -0.036 0.000 1.376 1158 F HN 0.946 nan 8.300 nan 0.000 0.491 1159 G N 3.113 111.690 108.800 -0.372 0.000 2.697 1159 G HA2 -0.290 3.670 3.960 0.000 0.000 0.240 1159 G HA3 -0.290 3.670 3.960 0.000 0.000 0.240 1159 G C -1.364 173.388 174.900 -0.246 0.000 1.346 1159 G CA -0.451 44.373 45.100 -0.460 0.000 0.887 1159 G HN 0.566 nan 8.290 nan 0.000 0.569 1160 Y N 1.510 121.783 120.300 -0.046 0.000 2.304 1160 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 1160 Y C 1.522 177.437 175.900 0.024 0.000 1.123 1160 Y CA -0.359 57.739 58.100 -0.003 0.000 1.218 1160 Y CB 0.926 39.380 38.460 -0.009 0.000 1.207 1160 Y HN 0.659 nan 8.280 nan 0.000 0.495 1161 N N 1.631 120.465 118.700 0.224 0.000 2.725 1161 N HA -0.310 4.430 4.740 0.000 0.000 0.249 1161 N C -0.743 174.850 175.510 0.139 0.000 1.103 1161 N CA 0.989 54.131 53.050 0.152 0.000 0.707 1161 N CB -1.157 37.404 38.487 0.123 0.000 1.043 1161 N HN 0.894 nan 8.380 nan 0.000 0.553 1162 N N -0.388 118.401 118.700 0.148 0.000 2.396 1162 N HA 0.642 5.382 4.740 0.000 0.000 0.275 1162 N C -1.496 174.115 175.510 0.169 0.000 1.218 1162 N CA -0.557 52.588 53.050 0.158 0.000 0.812 1162 N CB 1.692 40.293 38.487 0.191 0.000 1.592 1162 N HN -0.015 nan 8.380 nan 0.000 0.480 1163 L N 1.629 122.933 121.223 0.133 0.000 2.371 1163 L HA 0.693 5.033 4.340 0.000 0.000 0.262 1163 L C -0.914 175.958 176.870 0.004 0.000 1.006 1163 L CA -0.978 53.913 54.840 0.085 0.000 0.818 1163 L CB 2.128 44.209 42.059 0.037 0.000 1.354 1163 L HN 0.282 nan 8.230 nan 0.000 0.415 1164 V N 2.117 121.980 119.914 -0.085 0.000 2.823 1164 V HA 0.596 4.717 4.120 0.000 0.000 0.312 1164 V C -0.945 175.021 176.094 -0.214 0.000 1.072 1164 V CA -0.511 61.638 62.300 -0.251 0.000 0.937 1164 V CB 2.655 34.119 31.823 -0.599 0.000 1.013 1164 V HN 0.404 nan 8.190 nan 0.000 0.430 1165 V N 4.652 124.424 119.914 -0.237 0.000 2.347 1165 V HA 0.404 4.524 4.120 0.000 0.000 0.280 1165 V C -0.454 175.403 176.094 -0.395 0.000 1.021 1165 V CA -0.447 61.643 62.300 -0.350 0.000 0.847 1165 V CB 1.498 33.025 31.823 -0.493 0.000 0.990 1165 V HN 0.921 nan 8.190 nan 0.000 0.444 1166 D N 3.979 124.176 120.400 -0.338 0.000 2.479 1166 D HA 0.266 4.907 4.640 0.000 0.000 0.218 1166 D C 0.718 176.883 176.300 -0.224 0.000 1.131 1166 D CA -0.446 53.432 54.000 -0.203 0.000 0.916 1166 D CB 0.493 41.213 40.800 -0.134 0.000 1.022 1166 D HN 0.386 nan 8.370 nan 0.000 0.515 1167 F N 1.734 121.643 119.950 -0.069 0.000 2.529 1167 F HA -0.058 4.469 4.527 0.000 0.000 0.297 1167 F C 2.219 177.988 175.800 -0.052 0.000 1.114 1167 F CA 0.571 58.526 58.000 -0.075 0.000 1.467 1167 F CB 0.005 38.943 39.000 -0.104 0.000 1.096 1167 F HN 0.282 nan 8.300 nan 0.000 0.586 1168 R N -0.320 120.233 120.500 0.088 0.000 2.237 1168 R HA -0.116 4.224 4.340 0.000 0.000 0.219 1168 R C 2.457 178.784 176.300 0.046 0.000 1.080 1168 R CA 1.162 57.307 56.100 0.075 0.000 0.995 1168 R CB -0.453 29.903 30.300 0.094 0.000 0.875 1168 R HN 0.342 nan 8.270 nan 0.000 0.462 1169 S N 0.473 116.169 115.700 -0.006 0.000 2.402 1169 S HA -0.095 4.375 4.470 0.000 0.000 0.229 1169 S C 1.845 176.426 174.600 -0.033 0.000 1.021 1169 S CA 0.665 58.844 58.200 -0.034 0.000 0.974 1169 S CB -0.080 63.060 63.200 -0.100 0.000 0.800 1169 S HN 0.071 nan 8.310 nan 0.000 0.484 1170 L N 2.716 123.930 121.223 -0.015 0.000 1.994 1170 L HA 0.064 4.404 4.340 0.000 0.000 0.208 1170 L C -0.387 176.443 176.870 -0.066 0.000 1.071 1170 L CA 1.859 56.686 54.840 -0.020 0.000 0.745 1170 L CB -1.587 40.488 42.059 0.026 0.000 0.892 1170 L HN 0.293 nan 8.230 nan 0.000 0.431 1171 P HA -0.114 nan 4.420 nan 0.000 0.219 1171 P C 2.079 179.291 177.300 -0.147 0.000 1.150 1171 P CA 1.424 64.470 63.100 -0.091 0.000 0.814 1171 P CB 0.157 31.828 31.700 -0.049 0.000 0.787 1172 I N -0.337 120.169 120.570 -0.105 0.000 2.113 1172 I HA -0.232 3.938 4.170 0.000 0.000 0.238 1172 I C 2.758 178.617 176.117 -0.430 0.000 1.070 1172 I CA 1.691 62.901 61.300 -0.150 0.000 1.332 1172 I CB -0.695 37.350 38.000 0.076 0.000 1.044 1172 I HN -0.160 nan 8.210 nan 0.000 0.402 1173 M N 0.070 119.501 119.600 -0.282 0.000 2.279 1173 M HA -0.180 4.301 4.480 0.000 0.000 0.264 1173 M C 2.114 178.084 176.300 -0.550 0.000 1.062 1173 M CA 1.226 56.300 55.300 -0.376 0.000 1.099 1173 M CB -0.439 32.125 32.600 -0.061 0.000 1.394 1173 M HN 0.007 nan 8.290 nan 0.000 0.426 1174 K N 1.144 121.321 120.400 -0.372 0.000 2.360 1174 K HA -0.135 4.185 4.320 0.000 0.000 0.201 1174 K C 1.638 178.017 176.600 -0.368 0.000 1.046 1174 K CA 1.402 57.518 56.287 -0.285 0.000 0.945 1174 K CB -0.240 32.149 32.500 -0.185 0.000 0.750 1174 K HN 0.419 nan 8.250 nan 0.000 0.464 1175 Q N -1.373 118.041 119.800 -0.643 0.000 2.226 1175 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 1175 Q C 0.614 176.432 176.000 -0.303 0.000 0.975 1175 Q CA 1.760 57.222 55.803 -0.568 0.000 0.866 1175 Q CB -0.054 28.163 28.738 -0.868 0.000 0.915 1175 Q HN 0.634 nan 8.270 nan 0.000 0.440 1176 W N -2.875 118.429 121.300 0.008 0.000 2.534 1176 W HA 0.692 5.352 4.660 -0.000 0.000 0.339 1176 W C -0.093 176.413 176.519 -0.021 0.000 0.961 1176 W CA -0.139 57.206 57.345 -0.001 0.000 1.545 1176 W CB 0.292 29.758 29.460 0.011 0.000 1.104 1176 W HN -0.115 nan 8.180 nan 0.000 0.538 1177 A N 0.660 123.512 122.820 0.052 0.000 2.586 1177 A HA 0.613 4.933 4.320 0.000 0.000 0.290 1177 A C -1.056 176.495 177.584 -0.056 0.000 1.086 1177 A CA -1.236 50.814 52.037 0.023 0.000 0.665 1177 A CB 0.959 20.021 19.000 0.102 0.000 1.279 1177 A HN 0.009 nan 8.150 nan 0.000 0.423 1178 K N 0.139 120.476 120.400 -0.106 0.000 2.237 1178 K HA 0.525 4.845 4.320 0.000 0.000 0.270 1178 K C -0.892 175.733 176.600 0.043 0.000 1.015 1178 K CA -0.178 56.069 56.287 -0.067 0.000 0.949 1178 K CB 1.234 33.632 32.500 -0.170 0.000 0.976 1178 K HN 0.367 nan 8.250 nan 0.000 0.472 1179 V N 4.680 124.624 119.914 0.050 0.000 2.448 1179 V HA 0.335 4.455 4.120 0.000 0.000 0.295 1179 V C -0.332 175.801 176.094 0.065 0.000 1.025 1179 V CA -0.877 61.455 62.300 0.053 0.000 0.859 1179 V CB 1.366 33.190 31.823 0.000 0.000 0.988 1179 V HN 0.575 nan 8.190 nan 0.000 0.431 1180 I N 4.407 125.013 120.570 0.061 0.000 2.493 1180 I HA 0.392 4.562 4.170 0.000 0.000 0.298 1180 I C -0.790 175.367 176.117 0.066 0.000 0.998 1180 I CA -0.858 60.457 61.300 0.026 0.000 1.137 1180 I CB 1.690 39.672 38.000 -0.030 0.000 1.310 1180 I HN 0.674 nan 8.210 nan 0.000 0.445 1181 Y N 4.846 125.143 120.300 -0.004 0.000 2.334 1181 Y HA 0.316 4.866 4.550 0.000 0.000 0.336 1181 Y C -0.004 175.927 175.900 0.053 0.000 0.960 1181 Y CA -0.870 57.241 58.100 0.018 0.000 1.164 1181 Y CB 0.859 39.375 38.460 0.094 0.000 1.155 1181 Y HN 0.508 nan 8.280 nan 0.000 0.478 1182 D N 5.384 125.383 120.400 -0.667 0.000 2.453 1182 D HA 0.197 4.837 4.640 0.000 0.000 0.223 1182 D C 0.728 176.577 176.300 -0.752 0.000 1.183 1182 D CA 0.396 54.100 54.000 -0.493 0.000 0.933 1182 D CB 1.061 41.561 40.800 -0.500 0.000 1.038 1182 D HN 0.817 nan 8.370 nan 0.000 0.513 1183 A N 2.908 125.443 122.820 -0.474 0.000 2.121 1183 A HA -0.119 4.201 4.320 0.000 0.000 0.218 1183 A C 1.952 179.507 177.584 -0.047 0.000 1.154 1183 A CA 1.785 53.706 52.037 -0.194 0.000 0.679 1183 A CB -0.249 18.858 19.000 0.178 0.000 0.795 1183 A HN 0.607 nan 8.150 nan 0.000 0.458 1184 T N -3.903 110.610 114.554 -0.068 0.000 3.004 1184 T HA 0.012 4.362 4.350 0.000 0.000 0.243 1184 T C 1.656 176.248 174.700 -0.181 0.000 1.020 1184 T CA 1.179 63.212 62.100 -0.111 0.000 1.145 1184 T CB -0.579 68.191 68.868 -0.162 0.000 0.876 1184 T HN 0.561 nan 8.240 nan 0.000 0.449 1185 H N 1.175 120.212 119.070 -0.056 0.000 2.524 1185 H HA 0.292 4.848 4.556 0.000 0.000 0.282 1185 H C 2.412 177.681 175.328 -0.098 0.000 1.016 1185 H CA 0.978 56.971 56.048 -0.091 0.000 1.270 1185 H CB -0.037 29.621 29.762 -0.173 0.000 1.394 1185 H HN 0.289 nan 8.280 nan 0.000 0.568 1186 S N 0.172 115.849 115.700 -0.037 0.000 2.447 1186 S HA -0.092 4.378 4.470 0.000 0.000 0.233 1186 S C 1.894 176.520 174.600 0.045 0.000 1.006 1186 S CA 1.103 59.288 58.200 -0.026 0.000 0.957 1186 S CB -0.035 63.141 63.200 -0.040 0.000 0.773 1186 S HN 0.459 nan 8.310 nan 0.000 0.507 1187 V N -0.245 119.713 119.914 0.073 0.000 3.444 1187 V HA 0.301 4.421 4.120 0.000 0.000 0.308 1187 V C 0.384 176.542 176.094 0.107 0.000 1.371 1187 V CA -0.407 61.969 62.300 0.126 0.000 1.141 1187 V CB -0.663 31.276 31.823 0.193 0.000 1.037 1187 V HN 0.323 nan 8.190 nan 0.000 0.433 1188 Q N 1.380 121.225 119.800 0.075 0.000 2.352 1188 Q HA 0.421 4.761 4.340 0.000 0.000 0.260 1188 Q C -0.869 175.183 176.000 0.087 0.000 0.976 1188 Q CA -0.346 55.503 55.803 0.076 0.000 0.881 1188 Q CB 1.213 30.001 28.738 0.084 0.000 1.235 1188 Q HN 0.677 nan 8.270 nan 0.000 0.419 1189 L N 6.687 127.964 121.223 0.089 0.000 2.335 1189 L HA 0.380 4.721 4.340 0.000 0.000 0.268 1189 L C -2.187 174.739 176.870 0.093 0.000 1.037 1189 L CA -2.312 52.586 54.840 0.096 0.000 0.895 1189 L CB 1.134 43.250 42.059 0.096 0.000 1.266 1189 L HN 0.530 nan 8.230 nan 0.000 0.439 1190 P HA -0.035 nan 4.420 nan 0.000 0.258 1190 P C 1.048 178.408 177.300 0.101 0.000 1.172 1190 P CA 0.752 63.921 63.100 0.114 0.000 0.762 1190 P CB 0.634 32.419 31.700 0.142 0.000 0.764 1191 G N 3.433 112.285 108.800 0.087 0.000 2.180 1191 G HA2 -0.333 3.628 3.960 0.000 0.000 0.263 1191 G HA3 -0.333 3.628 3.960 0.000 0.000 0.263 1191 G C 1.338 176.271 174.900 0.056 0.000 0.989 1191 G CA 0.416 45.555 45.100 0.064 0.000 0.692 1191 G HN 0.703 nan 8.290 nan 0.000 0.526 1192 G N -0.434 108.405 108.800 0.065 0.000 2.475 1192 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 1192 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 1192 G C 1.202 176.130 174.900 0.048 0.000 1.125 1192 G CA 1.305 46.442 45.100 0.061 0.000 0.755 1192 G HN 0.575 nan 8.290 nan 0.000 0.565 1193 L N 0.610 121.859 121.223 0.043 0.000 2.741 1193 L HA 0.380 4.720 4.340 0.000 0.000 0.237 1193 L C 1.858 178.746 176.870 0.031 0.000 1.178 1193 L CA 0.203 55.064 54.840 0.035 0.000 0.973 1193 L CB -0.429 41.650 42.059 0.033 0.000 1.255 1193 L HN 0.412 nan 8.230 nan 0.000 0.498 1194 G N 1.143 109.961 108.800 0.029 0.000 5.356 1194 G HA2 -0.398 3.562 3.960 0.000 0.000 0.309 1194 G HA3 -0.398 3.562 3.960 0.000 0.000 0.309 1194 G C 0.891 175.807 174.900 0.027 0.000 1.451 1194 G CA 0.412 45.526 45.100 0.023 0.000 0.978 1194 G HN 0.408 nan 8.290 nan 0.000 0.771 1195 D N 1.782 122.203 120.400 0.034 0.000 2.355 1195 D HA 0.189 4.829 4.640 0.000 0.000 0.218 1195 D C 0.920 177.248 176.300 0.045 0.000 1.004 1195 D CA 1.036 55.061 54.000 0.042 0.000 0.880 1195 D CB 0.330 41.163 40.800 0.055 0.000 0.911 1195 D HN 0.601 nan 8.370 nan 0.000 0.528 1196 K N -0.603 119.823 120.400 0.044 0.000 2.495 1196 K HA 0.440 4.761 4.320 0.000 0.000 0.268 1196 K C -1.014 175.616 176.600 0.051 0.000 1.008 1196 K CA -0.763 55.553 56.287 0.049 0.000 0.882 1196 K CB 2.431 34.958 32.500 0.045 0.000 1.443 1196 K HN -0.221 nan 8.250 nan 0.000 0.447 1197 S N -0.116 115.619 115.700 0.058 0.000 2.616 1197 S HA 0.531 5.001 4.470 0.000 0.000 0.277 1197 S C 0.014 174.647 174.600 0.055 0.000 1.234 1197 S CA -0.698 57.540 58.200 0.064 0.000 1.028 1197 S CB 1.482 64.728 63.200 0.077 0.000 0.988 1197 S HN 0.695 nan 8.310 nan 0.000 0.522 1198 G N -0.122 108.714 108.800 0.059 0.000 2.828 1198 G HA2 0.827 4.787 3.960 0.000 0.000 0.244 1198 G HA3 0.827 4.787 3.960 0.000 0.000 0.244 1198 G C -0.202 174.734 174.900 0.059 0.000 1.365 1198 G CA -0.447 44.685 45.100 0.053 0.000 1.041 1198 G HN 1.049 nan 8.290 nan 0.000 0.560 1199 G N -1.921 106.916 108.800 0.061 0.000 2.355 1199 G HA2 0.449 4.410 3.960 0.000 0.000 0.296 1199 G HA3 0.449 4.410 3.960 0.000 0.000 0.296 1199 G C -1.238 173.709 174.900 0.078 0.000 1.507 1199 G CA -0.851 44.293 45.100 0.073 0.000 0.823 1199 G HN 0.538 nan 8.290 nan 0.000 0.569 1200 M N 1.719 121.391 119.600 0.120 0.000 2.065 1200 M HA 0.309 4.789 4.480 0.000 0.000 0.308 1200 M C 1.384 177.712 176.300 0.047 0.000 0.939 1200 M CA -0.683 54.675 55.300 0.096 0.000 0.890 1200 M CB 1.838 34.596 32.600 0.264 0.000 1.383 1200 M HN 0.711 nan 8.290 nan 0.000 0.381 1201 R N 2.337 122.832 120.500 -0.009 0.000 2.117 1201 R HA -0.177 4.163 4.340 0.000 0.000 0.243 1201 R C 1.824 178.099 176.300 -0.043 0.000 1.143 1201 R CA 2.311 58.405 56.100 -0.010 0.000 0.968 1201 R CB 0.101 30.386 30.300 -0.024 0.000 0.863 1201 R HN 0.721 nan 8.270 nan 0.000 0.444 1202 E N -0.121 119.966 120.200 -0.188 0.000 2.331 1202 E HA -0.215 4.135 4.350 0.000 0.000 0.199 1202 E C 1.048 177.479 176.600 -0.280 0.000 1.008 1202 E CA 1.224 57.448 56.400 -0.292 0.000 0.843 1202 E CB -0.328 29.078 29.700 -0.490 0.000 0.761 1202 E HN 0.560 nan 8.360 nan 0.000 0.507 1203 F N 0.300 120.302 119.950 0.087 0.000 2.695 1203 F HA 0.305 4.832 4.527 0.000 0.000 0.303 1203 F C 2.080 177.967 175.800 0.145 0.000 1.091 1203 F CA -0.538 57.523 58.000 0.101 0.000 1.300 1203 F CB 0.094 39.146 39.000 0.087 0.000 1.071 1203 F HN -0.138 nan 8.300 nan 0.000 0.578 1204 I N 0.106 120.848 120.570 0.288 0.000 2.127 1204 I HA -0.366 3.804 4.170 0.000 0.000 0.241 1204 I C 2.465 178.798 176.117 0.359 0.000 1.075 1204 I CA 1.856 63.322 61.300 0.275 0.000 1.334 1204 I CB -0.461 37.642 38.000 0.171 0.000 1.040 1204 I HN 0.194 nan 8.210 nan 0.000 0.405 1205 F N 2.539 122.565 119.950 0.127 0.000 2.075 1205 F HA -0.163 4.364 4.527 0.000 0.000 0.297 1205 F C -0.252 175.611 175.800 0.104 0.000 1.113 1205 F CA 1.153 59.215 58.000 0.103 0.000 1.218 1205 F CB -1.067 37.971 39.000 0.064 0.000 0.984 1205 F HN 0.018 nan 8.300 nan 0.000 0.472 1206 P HA -0.205 nan 4.420 nan 0.000 0.215 1206 P C 1.838 179.153 177.300 0.024 0.000 1.153 1206 P CA 1.636 64.722 63.100 -0.024 0.000 0.853 1206 P CB -0.288 31.450 31.700 0.064 0.000 0.788 1207 L N -1.142 120.181 121.223 0.165 0.000 2.141 1207 L HA -0.071 4.269 4.340 0.000 0.000 0.209 1207 L C 2.768 179.711 176.870 0.121 0.000 1.094 1207 L CA 0.900 55.853 54.840 0.189 0.000 0.763 1207 L CB -0.629 41.658 42.059 0.380 0.000 0.908 1207 L HN -0.100 nan 8.230 nan 0.000 0.437 1208 I N -0.223 120.507 120.570 0.267 0.000 2.439 1208 I HA -0.249 3.922 4.170 0.000 0.000 0.251 1208 I C 2.721 178.901 176.117 0.104 0.000 1.139 1208 I CA 1.005 62.478 61.300 0.289 0.000 1.438 1208 I CB -0.015 38.244 38.000 0.432 0.000 1.085 1208 I HN 0.225 nan 8.210 nan 0.000 0.427 1209 R N 0.508 121.032 120.500 0.041 0.000 2.092 1209 R HA -0.120 4.221 4.340 0.000 0.000 0.231 1209 R C 2.329 178.531 176.300 -0.164 0.000 1.119 1209 R CA 1.330 57.390 56.100 -0.066 0.000 0.970 1209 R CB -0.446 29.741 30.300 -0.188 0.000 0.864 1209 R HN 0.385 nan 8.270 nan 0.000 0.440 1210 A N 1.601 124.249 122.820 -0.288 0.000 1.877 1210 A HA -0.117 4.203 4.320 0.000 0.000 0.216 1210 A C 2.436 179.673 177.584 -0.578 0.000 1.186 1210 A CA 1.678 53.380 52.037 -0.558 0.000 0.620 1210 A CB -0.681 17.750 19.000 -0.949 0.000 0.822 1210 A HN 0.375 nan 8.150 nan 0.000 0.443 1211 A N -0.017 122.536 122.820 -0.445 0.000 1.892 1211 A HA -0.096 4.224 4.320 0.000 0.000 0.218 1211 A C 2.331 179.878 177.584 -0.061 0.000 1.188 1211 A CA 2.648 54.563 52.037 -0.202 0.000 0.631 1211 A CB -1.365 17.399 19.000 -0.395 0.000 0.822 1211 A HN 1.222 nan 8.150 nan 0.000 0.447 1212 V N -2.941 116.970 119.914 -0.004 0.000 2.809 1212 V HA 0.125 4.245 4.120 0.000 0.000 0.256 1212 V C 2.377 178.528 176.094 0.096 0.000 1.080 1212 V CA 1.617 63.960 62.300 0.071 0.000 1.102 1212 V CB -1.159 30.695 31.823 0.052 0.000 0.705 1212 V HN 0.518 nan 8.190 nan 0.000 0.475 1213 A N 0.328 123.153 122.820 0.008 0.000 1.930 1213 A HA 0.038 4.358 4.320 0.000 0.000 0.215 1213 A C 2.315 179.965 177.584 0.110 0.000 1.176 1213 A CA 1.746 53.815 52.037 0.052 0.000 0.632 1213 A CB -0.581 18.377 19.000 -0.070 0.000 0.819 1213 A HN 0.406 nan 8.150 nan 0.000 0.445 1214 V N -0.712 119.181 119.914 -0.034 0.000 2.307 1214 V HA 0.248 4.368 4.120 0.000 0.000 0.245 1214 V C 1.333 177.346 176.094 -0.135 0.000 1.045 1214 V CA 1.513 63.785 62.300 -0.047 0.000 1.024 1214 V CB -1.109 30.674 31.823 -0.067 0.000 0.651 1214 V HN 1.222 nan 8.190 nan 0.000 0.449 1215 G N -0.527 108.116 108.800 -0.262 0.000 3.313 1215 G HA2 0.126 4.086 3.960 0.000 0.000 0.659 1215 G HA3 0.126 4.086 3.960 0.000 0.000 0.659 1215 G C -0.805 173.900 174.900 -0.326 0.000 1.286 1215 G CA -0.654 44.000 45.100 -0.743 0.000 1.077 1215 G HN 1.044 nan 8.290 nan 0.000 0.551 1216 C N 0.310 119.527 119.300 -0.138 0.000 3.291 1216 C HA 0.862 5.322 4.460 0.000 0.000 0.316 1216 C C 0.536 175.593 174.990 0.111 0.000 1.391 1216 C CA -0.547 58.479 59.018 0.013 0.000 1.394 1216 C CB 1.879 29.679 27.740 0.100 0.000 1.744 1216 C HN 0.657 nan 8.230 nan 0.000 0.461 1217 D N 0.332 120.750 120.400 0.030 0.000 2.350 1217 D HA 0.384 5.024 4.640 0.000 0.000 0.213 1217 D C 0.765 176.844 176.300 -0.369 0.000 1.031 1217 D CA 1.236 55.230 54.000 -0.010 0.000 0.861 1217 D CB 0.944 41.769 40.800 0.041 0.000 0.926 1217 D HN 1.071 nan 8.370 nan 0.000 0.520 1218 G N 0.177 108.657 108.800 -0.533 0.000 2.466 1218 G HA2 0.419 4.380 3.960 0.000 0.000 0.291 1218 G HA3 0.419 4.380 3.960 0.000 0.000 0.291 1218 G C -1.511 173.136 174.900 -0.421 0.000 1.460 1218 G CA -0.502 44.041 45.100 -0.928 0.000 0.791 1218 G HN 0.035 nan 8.290 nan 0.000 0.505 1219 V N -2.132 117.591 119.914 -0.318 0.000 2.876 1219 V HA 0.890 5.010 4.120 0.000 0.000 0.312 1219 V C -1.213 174.902 176.094 0.034 0.000 1.085 1219 V CA -1.217 61.099 62.300 0.026 0.000 0.945 1219 V CB 1.829 33.772 31.823 0.200 0.000 1.017 1219 V HN 1.268 nan 8.190 nan 0.000 0.428 1220 F N 6.650 126.538 119.950 -0.104 0.000 2.449 1220 F HA 0.892 5.419 4.527 0.000 0.000 0.342 1220 F C -0.475 175.262 175.800 -0.106 0.000 1.127 1220 F CA -1.189 56.739 58.000 -0.120 0.000 0.975 1220 F CB 1.822 40.741 39.000 -0.136 0.000 1.146 1220 F HN 0.807 nan 8.300 nan 0.000 0.444 1221 M N 4.537 124.011 119.600 -0.211 0.000 2.238 1221 M HA 0.507 4.987 4.480 0.000 0.000 0.278 1221 M C -1.681 174.441 176.300 -0.297 0.000 1.040 1221 M CA -0.686 54.534 55.300 -0.134 0.000 0.969 1221 M CB 2.224 34.805 32.600 -0.032 0.000 1.694 1221 M HN 0.450 nan 8.290 nan 0.000 0.472 1222 E N 1.726 121.778 120.200 -0.246 0.000 2.331 1222 E HA 0.485 4.835 4.350 0.000 0.000 0.272 1222 E C -0.549 175.971 176.600 -0.134 0.000 1.036 1222 E CA -0.304 55.955 56.400 -0.234 0.000 0.864 1222 E CB 1.922 31.527 29.700 -0.157 0.000 1.035 1222 E HN 0.677 nan 8.360 nan 0.000 0.408 1223 T N 1.682 116.166 114.554 -0.116 0.000 2.903 1223 T HA 0.274 4.624 4.350 0.000 0.000 0.299 1223 T C -1.682 173.034 174.700 0.027 0.000 1.093 1223 T CA -0.635 61.438 62.100 -0.045 0.000 1.002 1223 T CB 1.367 70.198 68.868 -0.062 0.000 1.127 1223 T HN 0.493 nan 8.240 nan 0.000 0.488 1224 H N 2.669 121.703 119.070 -0.059 0.000 3.038 1224 H HA 0.345 4.901 4.556 0.000 0.000 0.362 1224 H C -2.532 172.778 175.328 -0.029 0.000 1.167 1224 H CA -1.514 54.511 56.048 -0.038 0.000 1.197 1224 H CB 2.546 32.286 29.762 -0.037 0.000 1.840 1224 H HN 0.332 nan 8.280 nan 0.000 0.540 1225 P HA -0.116 nan 4.420 nan 0.000 0.215 1225 P C -0.678 176.728 177.300 0.177 0.000 1.157 1225 P CA 1.592 64.714 63.100 0.036 0.000 0.874 1225 P CB 0.386 32.042 31.700 -0.073 0.000 0.790 1226 E N -2.429 118.028 120.200 0.429 0.000 2.731 1226 E HA 0.157 4.507 4.350 0.000 0.000 0.248 1226 E C -2.210 174.383 176.600 -0.011 0.000 1.084 1226 E CA -1.691 54.817 56.400 0.180 0.000 0.776 1226 E CB 1.189 30.959 29.700 0.117 0.000 1.404 1226 E HN 0.065 nan 8.360 nan 0.000 0.395 1227 P HA -0.300 nan 4.420 nan 0.000 0.216 1227 P C 0.931 178.099 177.300 -0.220 0.000 1.154 1227 P CA 1.539 64.516 63.100 -0.206 0.000 0.865 1227 P CB 0.200 31.852 31.700 -0.080 0.000 0.789 1228 E N 0.175 120.301 120.200 -0.123 0.000 2.209 1228 E HA -0.195 4.155 4.350 0.000 0.000 0.196 1228 E C 1.271 177.803 176.600 -0.113 0.000 0.993 1228 E CA 1.222 57.567 56.400 -0.093 0.000 0.819 1228 E CB -0.764 28.906 29.700 -0.050 0.000 0.745 1228 E HN 0.326 nan 8.360 nan 0.000 0.477 1229 K N 0.505 120.813 120.400 -0.154 0.000 2.358 1229 K HA 0.334 4.654 4.320 0.000 0.000 0.197 1229 K C 0.276 176.747 176.600 -0.216 0.000 1.025 1229 K CA 0.092 56.301 56.287 -0.130 0.000 1.104 1229 K CB 0.806 33.279 32.500 -0.045 0.000 0.855 1229 K HN 0.118 nan 8.250 nan 0.000 0.531 1230 A N 1.158 123.739 122.820 -0.397 0.000 2.520 1230 A HA 0.052 4.372 4.320 0.000 0.000 0.235 1230 A C 0.948 178.419 177.584 -0.188 0.000 1.065 1230 A CA 0.057 51.855 52.037 -0.397 0.000 0.764 1230 A CB 0.101 18.850 19.000 -0.418 0.000 1.002 1230 A HN 0.307 nan 8.150 nan 0.000 0.502 1231 L N 1.157 122.274 121.223 -0.176 0.000 2.591 1231 L HA 0.119 4.459 4.340 0.000 0.000 0.228 1231 L C 0.659 177.532 176.870 0.005 0.000 1.133 1231 L CA 0.806 55.538 54.840 -0.180 0.000 0.880 1231 L CB -0.692 40.993 42.059 -0.624 0.000 1.033 1231 L HN 0.825 nan 8.230 nan 0.000 0.450 1232 S N -3.183 112.527 115.700 0.016 0.000 2.537 1232 S HA 0.310 4.780 4.470 0.000 0.000 0.271 1232 S C -0.446 174.170 174.600 0.028 0.000 1.148 1232 S CA -0.867 57.377 58.200 0.074 0.000 0.868 1232 S CB 1.898 65.193 63.200 0.158 0.000 1.115 1232 S HN 0.154 nan 8.310 nan 0.000 0.461 1233 D N 0.369 120.791 120.400 0.036 0.000 2.737 1233 D HA -0.181 4.459 4.640 0.000 0.000 0.233 1233 D C 1.245 177.522 176.300 -0.038 0.000 1.155 1233 D CA 1.153 55.158 54.000 0.008 0.000 0.667 1233 D CB -1.155 39.650 40.800 0.007 0.000 1.060 1233 D HN 0.932 nan 8.370 nan 0.000 0.427 1234 A N -0.784 122.008 122.820 -0.048 0.000 2.070 1234 A HA -0.145 4.175 4.320 0.000 0.000 0.220 1234 A C 2.281 179.827 177.584 -0.063 0.000 1.159 1234 A CA 1.735 53.720 52.037 -0.087 0.000 0.656 1234 A CB -0.014 18.936 19.000 -0.083 0.000 0.800 1234 A HN 0.320 nan 8.150 nan 0.000 0.453 1235 S N -1.125 114.555 115.700 -0.033 0.000 2.470 1235 S HA -0.033 4.437 4.470 0.000 0.000 0.225 1235 S C 1.800 176.388 174.600 -0.020 0.000 1.006 1235 S CA 1.368 59.556 58.200 -0.020 0.000 0.934 1235 S CB -0.042 63.161 63.200 0.004 0.000 0.778 1235 S HN 0.896 nan 8.310 nan 0.000 0.517 1236 T N -1.127 113.405 114.554 -0.036 0.000 3.003 1236 T HA 0.262 4.613 4.350 0.000 0.000 0.261 1236 T C 0.303 174.964 174.700 -0.066 0.000 1.003 1236 T CA -0.329 61.743 62.100 -0.046 0.000 0.917 1236 T CB 0.034 68.857 68.868 -0.075 0.000 1.084 1236 T HN 0.130 nan 8.240 nan 0.000 0.522 1237 Q N 1.350 121.110 119.800 -0.068 0.000 2.304 1237 Q HA 0.430 4.770 4.340 0.000 0.000 0.260 1237 Q C -0.835 175.143 176.000 -0.037 0.000 0.965 1237 Q CA -0.622 55.146 55.803 -0.059 0.000 0.898 1237 Q CB 1.476 30.184 28.738 -0.050 0.000 1.196 1237 Q HN 0.303 nan 8.270 nan 0.000 0.402 1238 L N 5.240 126.444 121.223 -0.033 0.000 2.380 1238 L HA 0.274 4.614 4.340 0.000 0.000 0.273 1238 L C -2.381 174.483 176.870 -0.009 0.000 1.138 1238 L CA -1.527 53.297 54.840 -0.026 0.000 0.832 1238 L CB 0.636 42.672 42.059 -0.038 0.000 1.124 1238 L HN 0.390 nan 8.230 nan 0.000 0.454 1239 P HA -0.004 nan 4.420 nan 0.000 0.267 1239 P C 0.421 177.718 177.300 -0.004 0.000 1.205 1239 P CA -0.221 62.883 63.100 0.007 0.000 0.765 1239 P CB 0.680 32.378 31.700 -0.003 0.000 0.828 1240 L N 4.584 125.809 121.223 0.003 0.000 2.137 1240 L HA -0.255 4.085 4.340 0.000 0.000 0.213 1240 L C 1.923 178.781 176.870 -0.020 0.000 1.085 1240 L CA 2.463 57.293 54.840 -0.016 0.000 0.760 1240 L CB -1.320 40.723 42.059 -0.026 0.000 0.893 1240 L HN 0.373 nan 8.230 nan 0.000 0.434 1241 S N -2.209 113.482 115.700 -0.016 0.000 2.481 1241 S HA -0.166 4.304 4.470 0.000 0.000 0.231 1241 S C 1.753 176.342 174.600 -0.020 0.000 0.996 1241 S CA 0.826 59.016 58.200 -0.016 0.000 0.942 1241 S CB -0.428 62.765 63.200 -0.012 0.000 0.768 1241 S HN 0.678 nan 8.310 nan 0.000 0.520 1242 Q N -0.143 119.638 119.800 -0.031 0.000 2.425 1242 Q HA 0.280 4.620 4.340 0.000 0.000 0.204 1242 Q C 1.727 177.685 176.000 -0.069 0.000 0.933 1242 Q CA -0.008 55.760 55.803 -0.058 0.000 0.939 1242 Q CB -0.129 28.563 28.738 -0.077 0.000 1.044 1242 Q HN 0.435 nan 8.270 nan 0.000 0.513 1243 L N 1.581 122.784 121.223 -0.033 0.000 1.989 1243 L HA -0.259 4.081 4.340 0.000 0.000 0.211 1243 L C 2.230 179.125 176.870 0.043 0.000 1.071 1243 L CA 2.209 57.045 54.840 -0.006 0.000 0.749 1243 L CB -0.522 41.545 42.059 0.014 0.000 0.890 1243 L HN 0.245 nan 8.230 nan 0.000 0.431 1244 E N -1.102 119.149 120.200 0.084 0.000 2.070 1244 E HA -0.227 4.123 4.350 0.000 0.000 0.197 1244 E C 2.078 178.775 176.600 0.162 0.000 1.004 1244 E CA 1.485 58.005 56.400 0.199 0.000 0.805 1244 E CB -0.647 29.137 29.700 0.139 0.000 0.744 1244 E HN 0.589 nan 8.360 nan 0.000 0.451 1245 G N 1.307 110.134 108.800 0.046 0.000 2.418 1245 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 1245 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 1245 G C 1.566 176.408 174.900 -0.096 0.000 1.158 1245 G CA 0.915 46.014 45.100 -0.001 0.000 0.771 1245 G HN 0.246 nan 8.290 nan 0.000 0.545 1246 I N 1.143 121.583 120.570 -0.218 0.000 2.179 1246 I HA -0.118 4.052 4.170 0.000 0.000 0.242 1246 I C 2.817 178.860 176.117 -0.124 0.000 1.088 1246 I CA 0.953 62.045 61.300 -0.346 0.000 1.357 1246 I CB -0.993 36.805 38.000 -0.336 0.000 1.051 1246 I HN 0.198 nan 8.210 nan 0.000 0.409 1247 I N 0.641 121.154 120.570 -0.096 0.000 2.179 1247 I HA -0.293 3.877 4.170 0.000 0.000 0.242 1247 I C 2.613 178.513 176.117 -0.362 0.000 1.088 1247 I CA 1.402 62.584 61.300 -0.196 0.000 1.357 1247 I CB -0.383 37.489 38.000 -0.213 0.000 1.051 1247 I HN 0.197 nan 8.210 nan 0.000 0.409 1248 E N 1.733 121.770 120.200 -0.271 0.000 2.058 1248 E HA -0.231 4.119 4.350 0.000 0.000 0.194 1248 E C 2.108 178.661 176.600 -0.077 0.000 0.997 1248 E CA 1.938 58.237 56.400 -0.167 0.000 0.801 1248 E CB -0.251 29.521 29.700 0.121 0.000 0.746 1248 E HN 0.401 nan 8.360 nan 0.000 0.450 1249 A N 1.208 124.035 122.820 0.011 0.000 1.908 1249 A HA -0.152 4.168 4.320 0.000 0.000 0.218 1249 A C 2.399 180.015 177.584 0.054 0.000 1.181 1249 A CA 1.898 53.998 52.037 0.104 0.000 0.627 1249 A CB -1.066 18.138 19.000 0.340 0.000 0.818 1249 A HN 0.561 nan 8.150 nan 0.000 0.445 1250 I N -3.116 117.465 120.570 0.018 0.000 2.546 1250 I HA -0.065 4.105 4.170 0.000 0.000 0.255 1250 I C 2.038 178.038 176.117 -0.196 0.000 1.163 1250 I CA 0.949 62.227 61.300 -0.037 0.000 1.457 1250 I CB -0.419 37.596 38.000 0.024 0.000 1.092 1250 I HN 0.180 nan 8.210 nan 0.000 0.434 1251 L N 1.146 122.223 121.223 -0.245 0.000 2.093 1251 L HA -0.111 4.229 4.340 0.000 0.000 0.208 1251 L C 2.648 179.411 176.870 -0.179 0.000 1.085 1251 L CA 1.447 56.111 54.840 -0.293 0.000 0.755 1251 L CB -0.467 41.419 42.059 -0.288 0.000 0.904 1251 L HN 0.273 nan 8.230 nan 0.000 0.435 1252 E N 0.274 120.409 120.200 -0.109 0.000 2.047 1252 E HA -0.186 4.165 4.350 0.000 0.000 0.191 1252 E C 2.265 178.824 176.600 -0.068 0.000 0.987 1252 E CA 1.140 57.502 56.400 -0.064 0.000 0.799 1252 E CB -0.026 29.661 29.700 -0.023 0.000 0.752 1252 E HN 0.464 nan 8.360 nan 0.000 0.449 1253 I N 0.768 121.301 120.570 -0.062 0.000 2.315 1253 I HA -0.238 3.932 4.170 0.000 0.000 0.248 1253 I C 2.694 178.773 176.117 -0.064 0.000 1.117 1253 I CA 0.844 62.112 61.300 -0.053 0.000 1.404 1253 I CB -0.248 37.730 38.000 -0.038 0.000 1.071 1253 I HN 0.039 nan 8.210 nan 0.000 0.419 1254 R N 1.257 121.696 120.500 -0.102 0.000 2.073 1254 R HA -0.252 4.088 4.340 0.000 0.000 0.234 1254 R C 2.264 178.474 176.300 -0.150 0.000 1.134 1254 R CA 2.003 58.046 56.100 -0.096 0.000 0.952 1254 R CB -0.155 29.987 30.300 -0.263 0.000 0.850 1254 R HN 0.184 nan 8.270 nan 0.000 0.433 1255 E N 0.213 120.324 120.200 -0.149 0.000 2.038 1255 E HA -0.181 4.169 4.350 0.000 0.000 0.195 1255 E C 1.831 178.335 176.600 -0.160 0.000 1.000 1255 E CA 1.721 58.035 56.400 -0.143 0.000 0.803 1255 E CB -0.521 29.118 29.700 -0.102 0.000 0.750 1255 E HN 0.214 nan 8.360 nan 0.000 0.448 1256 V N -0.056 119.788 119.914 -0.116 0.000 2.515 1256 V HA -0.129 3.991 4.120 0.000 0.000 0.250 1256 V C 1.988 178.026 176.094 -0.092 0.000 1.058 1256 V CA 2.125 64.372 62.300 -0.089 0.000 1.064 1256 V CB -0.415 31.386 31.823 -0.037 0.000 0.675 1256 V HN 0.438 nan 8.190 nan 0.000 0.461 1257 A N 0.023 122.764 122.820 -0.132 0.000 1.975 1257 A HA -0.064 4.256 4.320 0.000 0.000 0.215 1257 A C 2.486 179.732 177.584 -0.562 0.000 1.170 1257 A CA 1.587 53.545 52.037 -0.132 0.000 0.656 1257 A CB -0.778 18.207 19.000 -0.023 0.000 0.821 1257 A HN 0.840 nan 8.150 nan 0.000 0.449 1258 S N 1.633 116.802 115.700 -0.885 0.000 2.399 1258 S HA -0.374 4.096 4.470 0.000 0.000 0.235 1258 S C 1.878 176.028 174.600 -0.751 0.000 1.063 1258 S CA 2.034 59.493 58.200 -1.235 0.000 1.070 1258 S CB -0.715 62.157 63.200 -0.547 0.000 0.904 1258 S HN 0.785 nan 8.310 nan 0.000 0.456 1259 K N 0.473 120.528 120.400 -0.575 0.000 2.442 1259 K HA -0.088 4.232 4.320 0.000 0.000 0.198 1259 K C 1.102 177.363 176.600 -0.565 0.000 1.044 1259 K CA 1.245 57.201 56.287 -0.551 0.000 0.948 1259 K CB -0.396 31.716 32.500 -0.646 0.000 0.762 1259 K HN 0.643 nan 8.250 nan 0.000 0.472 1260 Y N -0.249 119.932 120.300 -0.199 0.000 2.467 1260 Y HA 0.191 4.741 4.550 0.000 0.000 0.250 1260 Y C -0.091 175.842 175.900 0.055 0.000 1.155 1260 Y CA -1.051 57.007 58.100 -0.070 0.000 1.249 1260 Y CB 0.225 38.648 38.460 -0.061 0.000 1.146 1260 Y HN -0.093 nan 8.280 nan 0.000 0.524 1261 Y N 2.197 122.543 120.300 0.076 0.000 2.620 1261 Y HA 0.006 4.556 4.550 0.000 0.000 0.330 1261 Y C 0.553 176.473 175.900 0.035 0.000 1.186 1261 Y CA -0.766 57.362 58.100 0.047 0.000 1.467 1261 Y CB 0.475 38.949 38.460 0.023 0.000 1.262 1261 Y HN 0.092 nan 8.280 nan 0.000 0.550 1262 E N 1.344 121.655 120.200 0.185 0.000 2.374 1262 E HA 0.129 4.479 4.350 0.000 0.000 0.260 1262 E C -0.486 176.153 176.600 0.065 0.000 1.101 1262 E CA -0.144 56.314 56.400 0.097 0.000 0.907 1262 E CB 0.578 30.313 29.700 0.058 0.000 1.014 1262 E HN 0.396 nan 8.360 nan 0.000 0.427 1263 T N 2.390 116.969 114.554 0.043 0.000 2.771 1263 T HA 0.416 4.766 4.350 0.000 0.000 0.291 1263 T C 0.372 175.074 174.700 0.003 0.000 0.954 1263 T CA -0.589 61.526 62.100 0.025 0.000 1.045 1263 T CB -0.049 68.832 68.868 0.022 0.000 0.917 1263 T HN 0.356 nan 8.240 nan 0.000 0.484 1264 I N 0.000 120.562 120.570 -0.014 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 1264 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494