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 1fy6_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GLXXXXXGMR 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 0.000 176.672 176.600 0.120 0.000 1.382 1002 E CA 0.000 56.455 56.400 0.092 0.000 0.976 1002 E CB 0.000 29.751 29.700 0.086 0.000 0.812 1003 K N 2.825 123.288 120.400 0.105 0.000 2.447 1003 K HA 0.163 4.483 4.320 0.000 0.000 0.281 1003 K C -0.507 176.178 176.600 0.142 0.000 1.031 1003 K CA -0.096 56.262 56.287 0.118 0.000 1.019 1003 K CB 0.227 32.780 32.500 0.088 0.000 0.918 1003 K HN 0.467 nan 8.250 nan 0.000 0.476 1004 F N 4.913 124.859 119.950 -0.007 0.000 2.484 1004 F HA 0.147 4.674 4.527 0.000 0.000 0.360 1004 F C -0.237 175.504 175.800 -0.097 0.000 1.101 1004 F CA -0.602 57.376 58.000 -0.036 0.000 1.251 1004 F CB 0.518 39.487 39.000 -0.052 0.000 1.132 1004 F HN 0.392 nan 8.300 nan 0.000 0.570 1005 L N 6.352 127.219 121.223 -0.594 0.000 2.289 1005 L HA 0.544 4.884 4.340 0.000 0.000 0.285 1005 L C -1.174 175.349 176.870 -0.577 0.000 1.049 1005 L CA -0.405 54.152 54.840 -0.472 0.000 0.804 1005 L CB 1.499 43.336 42.059 -0.371 0.000 1.195 1005 L HN 0.377 nan 8.230 nan 0.000 0.428 1006 V N 6.733 126.372 119.914 -0.459 0.000 2.409 1006 V HA 0.420 4.540 4.120 0.000 0.000 0.290 1006 V C -0.142 175.792 176.094 -0.266 0.000 1.017 1006 V CA -0.431 61.639 62.300 -0.384 0.000 0.841 1006 V CB 1.484 32.976 31.823 -0.552 0.000 1.003 1006 V HN 0.541 nan 8.190 nan 0.000 0.426 1007 I N 4.731 125.158 120.570 -0.238 0.000 2.312 1007 I HA 0.795 4.965 4.170 0.000 0.000 0.290 1007 I C 0.354 176.222 176.117 -0.415 0.000 1.008 1007 I CA -0.057 61.083 61.300 -0.267 0.000 1.226 1007 I CB 1.432 39.292 38.000 -0.234 0.000 1.371 1007 I HN 0.692 nan 8.210 nan 0.000 0.468 1008 A N 4.620 127.233 122.820 -0.344 0.000 2.594 1008 A HA 1.014 5.334 4.320 0.000 0.000 0.291 1008 A C -0.415 176.860 177.584 -0.515 0.000 1.105 1008 A CA -0.275 51.521 52.037 -0.402 0.000 0.694 1008 A CB 2.020 20.913 19.000 -0.177 0.000 1.291 1008 A HN 0.918 nan 8.150 nan 0.000 0.410 1009 G N -0.402 108.085 108.800 -0.522 0.000 2.352 1009 G HA2 0.487 4.447 3.960 0.000 0.000 0.302 1009 G HA3 0.487 4.447 3.960 0.000 0.000 0.302 1009 G C -3.554 171.106 174.900 -0.401 0.000 1.370 1009 G CA -0.193 44.495 45.100 -0.687 0.000 0.918 1009 G HN 0.750 nan 8.290 nan 0.000 0.610 1010 P HA 0.213 nan 4.420 nan 0.000 0.271 1010 P C 1.375 178.654 177.300 -0.035 0.000 1.216 1010 P CA 0.109 63.164 63.100 -0.075 0.000 0.776 1010 P CB 1.565 33.260 31.700 -0.008 0.000 0.881 1011 C N 3.405 122.728 119.300 0.039 0.000 2.388 1011 C HA -0.029 4.431 4.460 0.000 0.000 0.277 1011 C C 1.294 176.351 174.990 0.112 0.000 1.210 1011 C CA 1.747 60.814 59.018 0.082 0.000 1.743 1011 C CB -1.374 26.438 27.740 0.120 0.000 2.047 1011 C HN 0.705 nan 8.230 nan 0.000 0.458 1012 A N -0.611 122.310 122.820 0.167 0.000 2.356 1012 A HA 0.708 5.028 4.320 0.000 0.000 0.323 1012 A C -0.300 177.451 177.584 0.278 0.000 1.119 1012 A CA -0.602 51.574 52.037 0.232 0.000 0.790 1012 A CB 0.470 19.687 19.000 0.363 0.000 1.273 1012 A HN 0.454 nan 8.150 nan 0.000 0.452 1013 I N 2.236 123.002 120.570 0.326 0.000 2.270 1013 I HA 0.022 4.192 4.170 0.000 0.000 0.294 1013 I C 0.937 177.355 176.117 0.501 0.000 1.164 1013 I CA 0.281 61.814 61.300 0.389 0.000 1.680 1013 I CB -0.356 37.905 38.000 0.434 0.000 1.494 1013 I HN 0.870 nan 8.210 nan 0.000 0.767 1014 E N 2.307 122.740 120.200 0.389 0.000 2.160 1014 E HA -0.136 4.214 4.350 0.000 0.000 0.195 1014 E C 0.520 177.374 176.600 0.423 0.000 0.991 1014 E CA 0.965 57.565 56.400 0.334 0.000 0.810 1014 E CB 0.160 29.924 29.700 0.108 0.000 0.742 1014 E HN 0.731 nan 8.360 nan 0.000 0.466 1015 S N -1.916 114.001 115.700 0.361 0.000 2.633 1015 S HA 0.098 4.568 4.470 0.000 0.000 0.271 1015 S C 0.115 174.889 174.600 0.291 0.000 1.112 1015 S CA -0.875 57.519 58.200 0.324 0.000 0.828 1015 S CB 1.303 64.610 63.200 0.177 0.000 1.086 1015 S HN 0.077 nan 8.310 nan 0.000 0.461 1016 E N 0.517 120.869 120.200 0.252 0.000 2.268 1016 E HA -0.144 4.206 4.350 0.000 0.000 0.195 1016 E C 1.583 178.235 176.600 0.087 0.000 0.995 1016 E CA 1.292 57.755 56.400 0.104 0.000 0.836 1016 E CB -0.068 29.619 29.700 -0.023 0.000 0.763 1016 E HN 0.723 nan 8.360 nan 0.000 0.491 1017 E N 0.288 120.544 120.200 0.093 0.000 2.047 1017 E HA -0.218 4.132 4.350 0.000 0.000 0.191 1017 E C 2.194 178.832 176.600 0.065 0.000 0.987 1017 E CA 1.006 57.446 56.400 0.066 0.000 0.799 1017 E CB -0.146 29.588 29.700 0.056 0.000 0.752 1017 E HN 0.278 nan 8.360 nan 0.000 0.449 1018 L N 0.805 122.071 121.223 0.071 0.000 2.013 1018 L HA -0.190 4.151 4.340 0.000 0.000 0.212 1018 L C 2.196 179.111 176.870 0.075 0.000 1.073 1018 L CA 1.531 56.389 54.840 0.030 0.000 0.753 1018 L CB -0.634 41.440 42.059 0.024 0.000 0.890 1018 L HN 0.234 nan 8.230 nan 0.000 0.432 1019 L N -0.874 120.441 121.223 0.152 0.000 2.046 1019 L HA -0.204 4.136 4.340 0.000 0.000 0.208 1019 L C 2.444 179.389 176.870 0.125 0.000 1.077 1019 L CA 1.718 56.703 54.840 0.242 0.000 0.747 1019 L CB -0.828 41.363 42.059 0.220 0.000 0.896 1019 L HN 0.280 nan 8.230 nan 0.000 0.432 1020 L N -1.036 120.249 121.223 0.103 0.000 2.093 1020 L HA -0.231 4.110 4.340 0.000 0.000 0.208 1020 L C 2.570 179.515 176.870 0.124 0.000 1.085 1020 L CA 1.195 56.143 54.840 0.179 0.000 0.755 1020 L CB -0.502 41.640 42.059 0.139 0.000 0.904 1020 L HN 0.285 nan 8.230 nan 0.000 0.435 1021 K N 0.138 120.574 120.400 0.060 0.000 2.057 1021 K HA -0.140 4.180 4.320 0.000 0.000 0.206 1021 K C 1.989 178.566 176.600 -0.039 0.000 1.050 1021 K CA 1.304 57.595 56.287 0.007 0.000 0.935 1021 K CB 0.090 32.585 32.500 -0.008 0.000 0.715 1021 K HN 0.066 nan 8.250 nan 0.000 0.439 1022 V N 0.545 120.465 119.914 0.009 0.000 2.379 1022 V HA -0.130 3.990 4.120 0.000 0.000 0.245 1022 V C 2.398 178.504 176.094 0.020 0.000 1.044 1022 V CA 2.046 64.370 62.300 0.039 0.000 1.036 1022 V CB -0.776 31.126 31.823 0.132 0.000 0.664 1022 V HN 0.594 nan 8.190 nan 0.000 0.453 1023 G N -0.563 108.215 108.800 -0.036 0.000 2.422 1023 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 1023 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 1023 G C 1.511 175.740 174.900 -1.118 0.000 1.146 1023 G CA 0.984 45.787 45.100 -0.495 0.000 0.769 1023 G HN 0.587 nan 8.290 nan 0.000 0.547 1024 E N 0.224 119.800 120.200 -1.040 0.000 2.051 1024 E HA -0.200 4.151 4.350 0.000 0.000 0.192 1024 E C 2.283 178.608 176.600 -0.458 0.000 0.991 1024 E CA 1.467 57.358 56.400 -0.848 0.000 0.799 1024 E CB -0.126 29.436 29.700 -0.230 0.000 0.748 1024 E HN 0.419 nan 8.360 nan 0.000 0.449 1025 E N 0.729 120.751 120.200 -0.296 0.000 2.106 1025 E HA -0.134 4.216 4.350 0.000 0.000 0.192 1025 E C 1.937 178.394 176.600 -0.238 0.000 0.984 1025 E CA 1.230 57.511 56.400 -0.198 0.000 0.806 1025 E CB -0.252 29.377 29.700 -0.120 0.000 0.750 1025 E HN 0.424 nan 8.360 nan 0.000 0.458 1026 I N 0.243 120.655 120.570 -0.262 0.000 2.315 1026 I HA -0.223 3.947 4.170 0.000 0.000 0.248 1026 I C 2.271 178.118 176.117 -0.449 0.000 1.117 1026 I CA 1.135 62.247 61.300 -0.313 0.000 1.404 1026 I CB -0.295 37.639 38.000 -0.109 0.000 1.071 1026 I HN 0.085 nan 8.210 nan 0.000 0.419 1027 K N 1.621 121.773 120.400 -0.412 0.000 2.057 1027 K HA -0.208 4.112 4.320 0.000 0.000 0.207 1027 K C 2.200 178.648 176.600 -0.253 0.000 1.049 1027 K CA 1.560 57.660 56.287 -0.311 0.000 0.931 1027 K CB -0.339 31.978 32.500 -0.305 0.000 0.714 1027 K HN 0.095 nan 8.250 nan 0.000 0.440 1028 R N 0.086 120.440 120.500 -0.244 0.000 2.073 1028 R HA -0.065 4.275 4.340 0.000 0.000 0.234 1028 R C 2.216 178.385 176.300 -0.218 0.000 1.134 1028 R CA 1.684 57.675 56.100 -0.182 0.000 0.952 1028 R CB -0.342 29.868 30.300 -0.149 0.000 0.850 1028 R HN 0.248 nan 8.270 nan 0.000 0.433 1029 L N 0.777 121.834 121.223 -0.276 0.000 2.131 1029 L HA -0.139 4.202 4.340 0.000 0.000 0.210 1029 L C 2.615 179.309 176.870 -0.293 0.000 1.092 1029 L CA 1.481 56.176 54.840 -0.242 0.000 0.759 1029 L CB -0.489 41.481 42.059 -0.148 0.000 0.903 1029 L HN 0.379 nan 8.230 nan 0.000 0.435 1030 S N -1.003 114.366 115.700 -0.551 0.000 2.423 1030 S HA -0.136 4.334 4.470 0.000 0.000 0.231 1030 S C 1.746 176.344 174.600 -0.004 0.000 1.014 1030 S CA 0.727 58.773 58.200 -0.258 0.000 0.965 1030 S CB -0.175 62.889 63.200 -0.227 0.000 0.785 1030 S HN 0.377 nan 8.310 nan 0.000 0.495 1031 E N 1.610 121.758 120.200 -0.087 0.000 2.158 1031 E HA 0.024 4.374 4.350 0.000 0.000 0.191 1031 E C 1.947 178.498 176.600 -0.081 0.000 0.982 1031 E CA 0.803 57.171 56.400 -0.054 0.000 0.823 1031 E CB -0.228 29.430 29.700 -0.070 0.000 0.766 1031 E HN 0.733 nan 8.360 nan 0.000 0.468 1032 K N -0.017 120.271 120.400 -0.186 0.000 2.021 1032 K HA -0.008 4.312 4.320 0.000 0.000 0.205 1032 K C 0.397 176.814 176.600 -0.306 0.000 1.047 1032 K CA 0.543 56.620 56.287 -0.350 0.000 0.943 1032 K CB 0.006 32.107 32.500 -0.665 0.000 0.725 1032 K HN -0.045 nan 8.250 nan 0.000 0.439 1033 F N 2.252 122.282 119.950 0.134 0.000 2.573 1033 F HA 0.218 4.746 4.527 0.000 0.000 0.349 1033 F C 0.844 176.771 175.800 0.212 0.000 1.213 1033 F CA -0.466 57.650 58.000 0.194 0.000 1.300 1033 F CB 0.645 39.828 39.000 0.306 0.000 1.661 1033 F HN -0.057 nan 8.300 nan 0.000 0.616 1034 K N 0.828 121.373 120.400 0.242 0.000 2.360 1034 K HA -0.151 4.169 4.320 0.000 0.000 0.201 1034 K C 1.873 178.583 176.600 0.184 0.000 1.046 1034 K CA 0.938 57.338 56.287 0.188 0.000 0.945 1034 K CB 0.032 32.597 32.500 0.108 0.000 0.750 1034 K HN 0.498 nan 8.250 nan 0.000 0.464 1035 E N 0.645 120.963 120.200 0.197 0.000 2.489 1035 E HA -0.013 4.337 4.350 0.000 0.000 0.193 1035 E C -0.015 176.674 176.600 0.149 0.000 1.057 1035 E CA 0.218 56.707 56.400 0.149 0.000 0.866 1035 E CB 0.196 29.970 29.700 0.125 0.000 0.916 1035 E HN -0.088 nan 8.360 nan 0.000 0.500 1036 V N 1.451 121.473 119.914 0.179 0.000 2.547 1036 V HA 0.240 4.360 4.120 0.000 0.000 0.299 1036 V C -0.191 175.928 176.094 0.041 0.000 1.040 1036 V CA -0.825 61.508 62.300 0.055 0.000 0.913 1036 V CB 1.766 33.514 31.823 -0.126 0.000 0.992 1036 V HN 0.157 nan 8.190 nan 0.000 0.449 1037 E N 3.104 123.265 120.200 -0.065 0.000 2.081 1037 E HA 0.419 4.769 4.350 0.000 0.000 0.276 1037 E C -1.451 175.085 176.600 -0.107 0.000 0.950 1037 E CA -0.459 55.944 56.400 0.005 0.000 0.776 1037 E CB 0.670 30.378 29.700 0.013 0.000 1.094 1037 E HN 0.495 nan 8.360 nan 0.000 0.402 1038 F N 2.792 122.769 119.950 0.045 0.000 2.379 1038 F HA 0.362 4.889 4.527 0.000 0.000 0.332 1038 F C 0.015 175.826 175.800 0.019 0.000 1.096 1038 F CA -0.521 57.495 58.000 0.026 0.000 1.105 1038 F CB 1.474 40.505 39.000 0.051 0.000 1.189 1038 F HN 0.134 nan 8.300 nan 0.000 0.515 1039 V N 3.844 123.859 119.914 0.167 0.000 2.569 1039 V HA 0.207 4.327 4.120 0.000 0.000 0.301 1039 V C -0.871 175.292 176.094 0.114 0.000 1.044 1039 V CA -1.014 61.352 62.300 0.109 0.000 0.874 1039 V CB 1.601 33.420 31.823 -0.007 0.000 1.002 1039 V HN 0.551 nan 8.190 nan 0.000 0.424 1040 F N 5.722 125.686 119.950 0.022 0.000 2.467 1040 F HA 0.556 5.083 4.527 0.000 0.000 0.362 1040 F C 0.258 176.045 175.800 -0.021 0.000 1.090 1040 F CA 0.314 58.310 58.000 -0.006 0.000 1.202 1040 F CB 0.531 39.539 39.000 0.013 0.000 1.113 1040 F HN 0.405 nan 8.300 nan 0.000 0.541 1041 K N 4.690 124.751 120.400 -0.565 0.000 2.371 1041 K HA 0.607 4.927 4.320 0.000 0.000 0.251 1041 K C -1.688 174.667 176.600 -0.408 0.000 0.934 1041 K CA -0.474 55.607 56.287 -0.344 0.000 0.798 1041 K CB 1.869 34.168 32.500 -0.335 0.000 1.204 1041 K HN 0.688 nan 8.250 nan 0.000 0.427 1042 S N 1.228 116.874 115.700 -0.089 0.000 2.578 1042 S HA 0.330 4.801 4.470 0.000 0.000 0.285 1042 S C -1.742 172.915 174.600 0.095 0.000 1.126 1042 S CA -0.529 57.676 58.200 0.009 0.000 0.878 1042 S CB 1.018 64.282 63.200 0.107 0.000 1.091 1042 S HN 0.502 nan 8.310 nan 0.000 0.450 1043 S N 3.363 119.105 115.700 0.070 0.000 2.499 1043 S HA 0.376 4.846 4.470 0.000 0.000 0.279 1043 S C 0.820 175.436 174.600 0.028 0.000 1.219 1043 S CA -0.611 57.574 58.200 -0.024 0.000 1.062 1043 S CB 0.346 63.504 63.200 -0.070 0.000 0.978 1043 S HN 0.687 nan 8.310 nan 0.000 0.489 1044 F N 0.540 120.583 119.950 0.154 0.000 2.661 1044 F HA 0.409 4.936 4.527 0.000 0.000 0.298 1044 F C 0.409 176.264 175.800 0.092 0.000 1.137 1044 F CA -0.290 57.804 58.000 0.158 0.000 1.454 1044 F CB -0.100 38.994 39.000 0.156 0.000 1.103 1044 F HN 0.442 nan 8.300 nan 0.000 0.577 1045 D N 0.148 120.346 120.400 -0.337 0.000 2.937 1045 D HA 0.237 4.877 4.640 0.000 0.000 0.215 1045 D C -1.491 174.609 176.300 -0.333 0.000 1.274 1045 D CA -0.633 53.220 54.000 -0.245 0.000 0.869 1045 D CB 1.271 42.008 40.800 -0.104 0.000 1.675 1045 D HN -0.169 nan 8.370 nan 0.000 0.538 1046 K N 2.898 123.126 120.400 -0.287 0.000 2.290 1046 K HA 0.531 4.851 4.320 0.000 0.000 0.250 1046 K C 0.284 176.704 176.600 -0.300 0.000 1.092 1046 K CA -0.406 55.734 56.287 -0.245 0.000 1.006 1046 K CB 1.016 33.436 32.500 -0.132 0.000 1.549 1046 K HN 0.444 nan 8.250 nan 0.000 0.436 1047 A N 2.579 125.102 122.820 -0.495 0.000 2.238 1047 A HA -0.073 4.247 4.320 0.000 0.000 0.208 1047 A C 0.933 178.401 177.584 -0.194 0.000 1.177 1047 A CA 0.562 52.351 52.037 -0.414 0.000 0.804 1047 A CB -0.617 17.953 19.000 -0.717 0.000 0.823 1047 A HN 0.804 nan 8.150 nan 0.000 0.482 1048 N N -1.443 117.181 118.700 -0.125 0.000 2.433 1048 N HA 0.131 4.872 4.740 0.000 0.000 0.270 1048 N C -0.306 175.226 175.510 0.037 0.000 1.354 1048 N CA -0.748 52.311 53.050 0.015 0.000 0.889 1048 N CB 0.504 39.078 38.487 0.145 0.000 1.285 1048 N HN -0.074 nan 8.380 nan 0.000 0.503 1049 R N 0.593 121.084 120.500 -0.015 0.000 2.756 1049 R HA 0.087 4.427 4.340 0.000 0.000 0.264 1049 R C 0.931 177.247 176.300 0.028 0.000 1.026 1049 R CA 0.076 56.181 56.100 0.008 0.000 1.121 1049 R CB 0.540 30.836 30.300 -0.007 0.000 0.999 1049 R HN 0.216 nan 8.270 nan 0.000 0.449 1050 S N 0.416 116.142 115.700 0.044 0.000 2.368 1050 S HA -0.096 4.374 4.470 0.000 0.000 0.224 1050 S C 1.046 175.659 174.600 0.021 0.000 1.029 1050 S CA 1.045 59.269 58.200 0.040 0.000 0.988 1050 S CB 0.027 63.256 63.200 0.048 0.000 0.838 1050 S HN 0.643 nan 8.310 nan 0.000 0.462 1051 S N 0.034 115.751 115.700 0.028 0.000 2.525 1051 S HA 0.388 4.858 4.470 0.000 0.000 0.290 1051 S C 0.672 175.260 174.600 -0.021 0.000 1.152 1051 S CA -0.697 57.520 58.200 0.028 0.000 1.072 1051 S CB 0.977 64.229 63.200 0.086 0.000 1.027 1051 S HN 0.177 nan 8.310 nan 0.000 0.500 1052 I N 3.893 124.400 120.570 -0.105 0.000 2.756 1052 I HA 0.026 4.196 4.170 0.000 0.000 0.262 1052 I C 1.221 177.187 176.117 -0.251 0.000 1.225 1052 I CA 1.669 62.846 61.300 -0.206 0.000 1.472 1052 I CB -0.304 37.514 38.000 -0.302 0.000 1.094 1052 I HN 0.831 nan 8.210 nan 0.000 0.454 1053 H N -1.214 117.862 119.070 0.010 0.000 2.539 1053 H HA 0.302 4.858 4.556 0.000 0.000 0.267 1053 H C 1.063 176.412 175.328 0.036 0.000 0.982 1053 H CA 0.047 56.107 56.048 0.020 0.000 1.146 1053 H CB 0.044 29.818 29.762 0.020 0.000 1.382 1053 H HN 0.171 nan 8.280 nan 0.000 0.577 1054 S N 0.382 116.148 115.700 0.111 0.000 2.632 1054 S HA 0.094 4.564 4.470 0.000 0.000 0.267 1054 S C -0.242 174.425 174.600 0.113 0.000 1.276 1054 S CA -0.779 57.489 58.200 0.114 0.000 0.998 1054 S CB 0.656 63.908 63.200 0.086 0.000 0.953 1054 S HN 0.240 nan 8.310 nan 0.000 0.547 1055 F N 1.962 121.909 119.950 -0.005 0.000 2.543 1055 F HA 0.181 4.708 4.527 0.000 0.000 0.375 1055 F C 1.293 177.061 175.800 -0.053 0.000 1.075 1055 F CA 0.234 58.215 58.000 -0.033 0.000 1.225 1055 F CB 0.364 39.346 39.000 -0.030 0.000 1.099 1055 F HN 0.557 nan 8.300 nan 0.000 0.561 1056 R N 3.147 123.182 120.500 -0.775 0.000 2.140 1056 R HA 0.474 4.814 4.340 0.000 0.000 0.200 1056 R C 0.592 176.357 176.300 -0.891 0.000 1.069 1056 R CA 0.225 55.953 56.100 -0.621 0.000 1.088 1056 R CB 0.180 30.264 30.300 -0.360 0.000 1.012 1056 R HN 0.884 nan 8.270 nan 0.000 0.500 1057 G N -0.849 107.183 108.800 -1.279 0.000 2.352 1057 G HA2 -0.037 3.923 3.960 0.000 0.000 0.283 1057 G HA3 -0.037 3.923 3.960 0.000 0.000 0.283 1057 G C -1.213 173.281 174.900 -0.676 0.000 1.308 1057 G CA -0.838 43.700 45.100 -0.938 0.000 0.892 1057 G HN 0.340 nan 8.290 nan 0.000 0.504 1058 H N 0.117 119.153 119.070 -0.057 0.000 2.486 1058 H HA 0.518 5.074 4.556 0.000 0.000 0.284 1058 H C 1.035 176.380 175.328 0.030 0.000 1.103 1058 H CA 0.761 56.749 56.048 -0.100 0.000 1.089 1058 H CB 0.707 30.212 29.762 -0.428 0.000 1.603 1058 H HN 1.690 nan 8.280 nan 0.000 0.557 1059 G N 0.525 109.435 108.800 0.183 0.000 2.690 1059 G HA2 -0.228 3.732 3.960 0.000 0.000 0.686 1059 G HA3 -0.228 3.732 3.960 0.000 0.000 0.686 1059 G C 0.333 175.385 174.900 0.253 0.000 1.277 1059 G CA -0.281 44.953 45.100 0.223 0.000 0.799 1059 G HN 0.218 nan 8.290 nan 0.000 0.613 1060 L N 0.961 122.243 121.223 0.098 0.000 1.989 1060 L HA -0.018 4.322 4.340 0.000 0.000 0.211 1060 L C 2.412 179.202 176.870 -0.134 0.000 1.071 1060 L CA 3.301 57.936 54.840 -0.343 0.000 0.749 1060 L CB -1.091 40.716 42.059 -0.420 0.000 0.890 1060 L HN 1.022 nan 8.230 nan 0.000 0.431 1061 E N -1.107 119.104 120.200 0.018 0.000 2.065 1061 E HA -0.348 4.002 4.350 0.000 0.000 0.201 1061 E C 2.254 178.912 176.600 0.097 0.000 1.016 1061 E CA 2.179 58.610 56.400 0.052 0.000 0.818 1061 E CB -0.517 29.235 29.700 0.086 0.000 0.749 1061 E HN 0.574 nan 8.360 nan 0.000 0.453 1062 Y N 0.311 120.645 120.300 0.057 0.000 2.128 1062 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 1062 Y C 2.137 178.102 175.900 0.108 0.000 1.154 1062 Y CA 2.144 60.296 58.100 0.087 0.000 1.149 1062 Y CB -0.696 37.846 38.460 0.136 0.000 0.976 1062 Y HN 0.137 nan 8.280 nan 0.000 0.505 1063 G N -0.684 108.315 108.800 0.332 0.000 2.418 1063 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 1063 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 1063 G C 1.671 176.649 174.900 0.130 0.000 1.158 1063 G CA 1.348 46.627 45.100 0.298 0.000 0.771 1063 G HN 0.366 nan 8.290 nan 0.000 0.545 1064 V N 0.820 120.755 119.914 0.035 0.000 2.407 1064 V HA -0.149 3.971 4.120 0.000 0.000 0.248 1064 V C 2.660 178.742 176.094 -0.020 0.000 1.055 1064 V CA 2.219 64.520 62.300 0.001 0.000 1.049 1064 V CB -0.358 31.430 31.823 -0.058 0.000 0.662 1064 V HN 0.451 nan 8.190 nan 0.000 0.455 1065 K N 0.329 120.693 120.400 -0.061 0.000 2.057 1065 K HA -0.151 4.169 4.320 0.000 0.000 0.206 1065 K C 2.208 178.728 176.600 -0.133 0.000 1.050 1065 K CA 1.486 57.711 56.287 -0.103 0.000 0.935 1065 K CB -0.297 32.117 32.500 -0.143 0.000 0.715 1065 K HN 0.413 nan 8.250 nan 0.000 0.439 1066 A N 1.388 124.102 122.820 -0.176 0.000 1.877 1066 A HA -0.121 4.199 4.320 0.000 0.000 0.216 1066 A C 2.130 179.688 177.584 -0.043 0.000 1.186 1066 A CA 1.285 53.236 52.037 -0.144 0.000 0.620 1066 A CB -0.633 18.294 19.000 -0.122 0.000 0.822 1066 A HN 0.320 nan 8.150 nan 0.000 0.443 1067 L N -1.096 120.142 121.223 0.025 0.000 2.083 1067 L HA -0.166 4.174 4.340 0.000 0.000 0.209 1067 L C 2.783 179.647 176.870 -0.010 0.000 1.083 1067 L CA 1.679 56.552 54.840 0.054 0.000 0.752 1067 L CB -0.419 41.721 42.059 0.134 0.000 0.899 1067 L HN 0.462 nan 8.230 nan 0.000 0.433 1068 R N 0.536 121.024 120.500 -0.021 0.000 2.120 1068 R HA -0.231 4.109 4.340 0.000 0.000 0.234 1068 R C 2.301 178.559 176.300 -0.069 0.000 1.123 1068 R CA 1.518 57.596 56.100 -0.036 0.000 0.975 1068 R CB -0.001 30.277 30.300 -0.037 0.000 0.866 1068 R HN 0.040 nan 8.270 nan 0.000 0.446 1069 K N 0.113 120.458 120.400 -0.091 0.000 2.097 1069 K HA -0.064 4.256 4.320 0.000 0.000 0.206 1069 K C 1.759 178.266 176.600 -0.156 0.000 1.049 1069 K CA 1.478 57.691 56.287 -0.124 0.000 0.933 1069 K CB -0.264 32.161 32.500 -0.124 0.000 0.717 1069 K HN 0.061 nan 8.250 nan 0.000 0.442 1070 V N 1.269 121.098 119.914 -0.142 0.000 2.261 1070 V HA -0.233 3.887 4.120 0.000 0.000 0.246 1070 V C 2.449 178.498 176.094 -0.076 0.000 1.047 1070 V CA 2.193 64.408 62.300 -0.141 0.000 1.015 1070 V CB -0.542 31.014 31.823 -0.444 0.000 0.642 1070 V HN 0.458 nan 8.190 nan 0.000 0.446 1071 K N 0.220 120.577 120.400 -0.072 0.000 2.103 1071 K HA -0.277 4.043 4.320 0.000 0.000 0.207 1071 K C 2.209 178.783 176.600 -0.045 0.000 1.048 1071 K CA 2.176 58.449 56.287 -0.023 0.000 0.930 1071 K CB -0.155 32.343 32.500 -0.004 0.000 0.716 1071 K HN 0.650 nan 8.250 nan 0.000 0.444 1072 E N 0.553 120.700 120.200 -0.089 0.000 2.028 1072 E HA -0.237 4.113 4.350 0.000 0.000 0.190 1072 E C 1.957 178.448 176.600 -0.182 0.000 0.984 1072 E CA 1.279 57.613 56.400 -0.111 0.000 0.800 1072 E CB -0.054 29.580 29.700 -0.111 0.000 0.758 1072 E HN 0.433 nan 8.360 nan 0.000 0.448 1073 E N -1.269 118.741 120.200 -0.316 0.000 2.152 1073 E HA -0.130 4.220 4.350 0.000 0.000 0.192 1073 E C 1.060 177.240 176.600 -0.699 0.000 0.983 1073 E CA 0.966 57.019 56.400 -0.578 0.000 0.818 1073 E CB 0.090 29.272 29.700 -0.863 0.000 0.758 1073 E HN 0.311 nan 8.360 nan 0.000 0.467 1074 F N -1.268 118.621 119.950 -0.100 0.000 2.746 1074 F HA 0.360 4.887 4.527 0.000 0.000 0.313 1074 F C 1.251 177.013 175.800 -0.063 0.000 1.095 1074 F CA 0.341 58.286 58.000 -0.091 0.000 1.224 1074 F CB 1.073 39.998 39.000 -0.125 0.000 1.060 1074 F HN 0.054 nan 8.300 nan 0.000 0.584 1075 G N 1.728 110.572 108.800 0.074 0.000 2.246 1075 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 1075 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 1075 G C -0.442 174.507 174.900 0.080 0.000 1.055 1075 G CA -0.187 44.946 45.100 0.055 0.000 0.851 1075 G HN 0.129 nan 8.290 nan 0.000 0.500 1076 L N -0.217 121.061 121.223 0.092 0.000 2.334 1076 L HA 0.545 4.885 4.340 0.000 0.000 0.275 1076 L C 0.974 177.907 176.870 0.104 0.000 1.036 1076 L CA -0.800 54.103 54.840 0.105 0.000 0.807 1076 L CB 1.239 43.362 42.059 0.107 0.000 1.231 1076 L HN 0.152 nan 8.230 nan 0.000 0.438 1077 K N 2.322 122.796 120.400 0.122 0.000 2.319 1077 K HA 0.404 4.725 4.320 0.000 0.000 0.265 1077 K C -0.757 175.928 176.600 0.142 0.000 1.000 1077 K CA -0.296 56.057 56.287 0.110 0.000 0.943 1077 K CB 0.736 33.294 32.500 0.098 0.000 0.950 1077 K HN 0.305 nan 8.250 nan 0.000 0.485 1078 I N 0.942 121.587 120.570 0.124 0.000 2.689 1078 I HA 0.273 4.443 4.170 0.000 0.000 0.299 1078 I C 0.043 176.232 176.117 0.120 0.000 1.059 1078 I CA -0.409 60.986 61.300 0.159 0.000 1.055 1078 I CB 1.896 39.983 38.000 0.144 0.000 1.243 1078 I HN 0.578 nan 8.210 nan 0.000 0.425 1079 T N 2.990 117.619 114.554 0.126 0.000 2.956 1079 T HA 0.651 5.001 4.350 0.000 0.000 0.312 1079 T C -1.017 173.745 174.700 0.103 0.000 1.151 1079 T CA -0.209 61.944 62.100 0.088 0.000 1.024 1079 T CB 1.752 70.649 68.868 0.048 0.000 1.140 1079 T HN 0.858 nan 8.240 nan 0.000 0.473 1080 T N 2.148 116.760 114.554 0.097 0.000 2.802 1080 T HA 0.552 4.902 4.350 0.000 0.000 0.311 1080 T C -2.111 172.603 174.700 0.023 0.000 1.405 1080 T CA -0.690 61.465 62.100 0.092 0.000 1.016 1080 T CB 1.509 70.498 68.868 0.201 0.000 1.352 1080 T HN 0.805 nan 8.240 nan 0.000 0.498 1081 D N 2.283 122.626 120.400 -0.095 0.000 2.217 1081 D HA 0.553 5.193 4.640 0.000 0.000 0.248 1081 D C 0.254 176.264 176.300 -0.482 0.000 1.008 1081 D CA -0.695 53.167 54.000 -0.231 0.000 0.914 1081 D CB 1.054 41.723 40.800 -0.219 0.000 1.182 1081 D HN 0.793 nan 8.370 nan 0.000 0.451 1082 I N -2.383 117.902 120.570 -0.476 0.000 2.750 1082 I HA 0.419 4.590 4.170 0.000 0.000 0.308 1082 I C -0.060 175.592 176.117 -0.775 0.000 1.016 1082 I CA -0.860 60.127 61.300 -0.522 0.000 1.098 1082 I CB 2.121 39.990 38.000 -0.218 0.000 1.279 1082 I HN 0.329 nan 8.210 nan 0.000 0.454 1083 H N 1.660 120.682 119.070 -0.078 0.000 3.255 1083 H HA 0.452 5.008 4.556 0.000 0.000 0.256 1083 H C -0.387 174.916 175.328 -0.041 0.000 1.049 1083 H CA -0.006 56.009 56.048 -0.056 0.000 1.202 1083 H CB 1.084 30.821 29.762 -0.040 0.000 1.497 1083 H HN 0.660 nan 8.280 nan 0.000 0.503 1084 E N -0.008 120.156 120.200 -0.060 0.000 2.383 1084 E HA 0.275 4.626 4.350 0.000 0.000 0.275 1084 E C 0.124 176.630 176.600 -0.157 0.000 0.918 1084 E CA -0.427 55.952 56.400 -0.035 0.000 0.764 1084 E CB 2.576 32.347 29.700 0.118 0.000 1.252 1084 E HN -0.165 nan 8.360 nan 0.000 0.449 1085 S N 1.213 116.911 115.700 -0.003 0.000 2.380 1085 S HA -0.176 4.294 4.470 0.000 0.000 0.229 1085 S C 1.564 176.175 174.600 0.018 0.000 1.043 1085 S CA 1.842 60.052 58.200 0.017 0.000 1.038 1085 S CB -0.284 62.970 63.200 0.090 0.000 0.872 1085 S HN 0.733 nan 8.310 nan 0.000 0.456 1086 W N 1.940 123.268 121.300 0.046 0.000 2.468 1086 W HA -0.101 4.559 4.660 0.000 0.000 0.262 1086 W C 1.171 177.710 176.519 0.034 0.000 1.241 1086 W CA 0.784 58.151 57.345 0.036 0.000 1.232 1086 W CB -0.810 28.670 29.460 0.034 0.000 1.124 1086 W HN 0.420 nan 8.180 nan 0.000 0.597 1087 Q N 0.892 120.258 119.800 -0.723 0.000 2.311 1087 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 1087 Q C 2.702 178.549 176.000 -0.254 0.000 0.954 1087 Q CA 1.222 56.607 55.803 -0.698 0.000 0.885 1087 Q CB -0.322 27.917 28.738 -0.832 0.000 0.963 1087 Q HN 0.302 nan 8.270 nan 0.000 0.471 1088 A N 1.866 124.597 122.820 -0.149 0.000 1.865 1088 A HA -0.298 4.022 4.320 0.000 0.000 0.217 1088 A C 1.981 179.552 177.584 -0.022 0.000 1.191 1088 A CA 1.767 53.768 52.037 -0.061 0.000 0.623 1088 A CB -0.568 18.415 19.000 -0.028 0.000 0.826 1088 A HN 0.423 nan 8.150 nan 0.000 0.444 1089 E N -0.432 119.773 120.200 0.008 0.000 2.033 1089 E HA -0.180 4.170 4.350 0.000 0.000 0.199 1089 E C -0.446 176.165 176.600 0.018 0.000 1.011 1089 E CA 1.683 58.100 56.400 0.029 0.000 0.815 1089 E CB -0.677 29.059 29.700 0.059 0.000 0.755 1089 E HN 0.505 nan 8.360 nan 0.000 0.451 1090 P HA -0.118 nan 4.420 nan 0.000 0.217 1090 P C 1.663 178.943 177.300 -0.033 0.000 1.150 1090 P CA 1.056 64.157 63.100 0.002 0.000 0.832 1090 P CB -0.018 31.694 31.700 0.019 0.000 0.787 1091 V N 0.981 120.860 119.914 -0.058 0.000 2.427 1091 V HA -0.176 3.945 4.120 0.000 0.000 0.248 1091 V C 2.822 178.920 176.094 0.007 0.000 1.051 1091 V CA 1.961 64.241 62.300 -0.034 0.000 1.048 1091 V CB -1.672 30.145 31.823 -0.010 0.000 0.666 1091 V HN 0.098 nan 8.190 nan 0.000 0.456 1092 A N -0.695 122.129 122.820 0.007 0.000 2.131 1092 A HA -0.248 4.072 4.320 0.000 0.000 0.220 1092 A C 2.138 179.735 177.584 0.021 0.000 1.158 1092 A CA 1.705 53.754 52.037 0.020 0.000 0.665 1092 A CB -0.460 18.552 19.000 0.019 0.000 0.795 1092 A HN 0.637 nan 8.150 nan 0.000 0.460 1093 E N -1.197 119.011 120.200 0.014 0.000 2.110 1093 E HA -0.104 4.246 4.350 0.000 0.000 0.193 1093 E C 1.768 178.379 176.600 0.017 0.000 0.988 1093 E CA 1.358 57.766 56.400 0.014 0.000 0.804 1093 E CB -0.018 29.686 29.700 0.007 0.000 0.745 1093 E HN 0.440 nan 8.360 nan 0.000 0.458 1094 V N -0.360 119.567 119.914 0.022 0.000 3.307 1094 V HA 0.311 4.431 4.120 0.000 0.000 0.244 1094 V C 0.227 176.352 176.094 0.051 0.000 1.196 1094 V CA 0.439 62.758 62.300 0.032 0.000 1.132 1094 V CB 0.766 32.608 31.823 0.031 0.000 0.875 1094 V HN 0.127 nan 8.190 nan 0.000 0.468 1095 A N 0.528 123.382 122.820 0.058 0.000 2.409 1095 A HA 0.292 4.612 4.320 0.000 0.000 0.267 1095 A C 0.795 178.416 177.584 0.062 0.000 1.127 1095 A CA 0.133 52.212 52.037 0.071 0.000 0.795 1095 A CB 0.057 19.103 19.000 0.077 0.000 1.061 1095 A HN 0.511 nan 8.150 nan 0.000 0.502 1096 D N 1.478 121.919 120.400 0.068 0.000 2.213 1096 D HA 0.064 4.704 4.640 0.000 0.000 0.205 1096 D C 0.164 176.508 176.300 0.072 0.000 0.961 1096 D CA 1.429 55.469 54.000 0.067 0.000 0.853 1096 D CB 0.259 41.100 40.800 0.069 0.000 0.967 1096 D HN 0.574 nan 8.370 nan 0.000 0.496 1097 I N 1.576 122.186 120.570 0.067 0.000 2.478 1097 I HA 0.273 4.443 4.170 0.000 0.000 0.287 1097 I C -0.455 175.696 176.117 0.058 0.000 1.042 1097 I CA -0.606 60.734 61.300 0.068 0.000 1.067 1097 I CB 2.623 40.639 38.000 0.027 0.000 1.233 1097 I HN -0.319 nan 8.210 nan 0.000 0.431 1098 I N 5.666 126.270 120.570 0.056 0.000 2.325 1098 I HA 0.235 4.405 4.170 0.000 0.000 0.291 1098 I C 0.133 176.261 176.117 0.019 0.000 1.019 1098 I CA -0.284 61.036 61.300 0.034 0.000 1.302 1098 I CB 1.296 39.309 38.000 0.023 0.000 1.401 1098 I HN 0.605 nan 8.210 nan 0.000 0.485 1099 Q N 6.433 126.229 119.800 -0.005 0.000 2.241 1099 Q HA 0.418 4.758 4.340 0.000 0.000 0.254 1099 Q C -1.122 174.832 176.000 -0.077 0.000 0.917 1099 Q CA -0.732 55.053 55.803 -0.031 0.000 0.919 1099 Q CB 1.433 30.159 28.738 -0.020 0.000 1.237 1099 Q HN 0.483 nan 8.270 nan 0.000 0.434 1100 I N 6.360 126.887 120.570 -0.071 0.000 2.321 1100 I HA 0.346 4.516 4.170 0.000 0.000 0.291 1100 I C -2.176 173.881 176.117 -0.100 0.000 0.998 1100 I CA -2.652 58.602 61.300 -0.077 0.000 1.227 1100 I CB 0.844 38.821 38.000 -0.040 0.000 1.368 1100 I HN 0.535 nan 8.210 nan 0.000 0.466 1101 P HA 0.066 nan 4.420 nan 0.000 0.268 1101 P C 0.638 177.863 177.300 -0.126 0.000 1.208 1101 P CA 0.097 63.124 63.100 -0.122 0.000 0.777 1101 P CB 0.897 32.575 31.700 -0.036 0.000 0.875 1102 A N 2.386 125.057 122.820 -0.248 0.000 1.892 1102 A HA -0.225 4.095 4.320 0.000 0.000 0.218 1102 A C 1.704 179.278 177.584 -0.017 0.000 1.188 1102 A CA 1.802 53.688 52.037 -0.251 0.000 0.631 1102 A CB -1.665 17.083 19.000 -0.420 0.000 0.822 1102 A HN 0.507 nan 8.150 nan 0.000 0.447 1103 F N -0.255 119.718 119.950 0.039 0.000 2.333 1103 F HA 0.003 4.530 4.527 0.000 0.000 0.300 1103 F C 1.610 177.529 175.800 0.199 0.000 1.083 1103 F CA 0.478 58.597 58.000 0.198 0.000 1.395 1103 F CB -0.569 38.498 39.000 0.112 0.000 1.056 1103 F HN 0.101 nan 8.300 nan 0.000 0.529 1104 L N -0.413 120.972 121.223 0.271 0.000 2.700 1104 L HA 0.092 4.432 4.340 0.000 0.000 0.234 1104 L C 1.909 178.855 176.870 0.127 0.000 1.156 1104 L CA -0.082 54.863 54.840 0.175 0.000 0.946 1104 L CB -0.747 41.382 42.059 0.117 0.000 1.216 1104 L HN 0.235 nan 8.230 nan 0.000 0.493 1105 C N -1.440 117.944 119.300 0.140 0.000 2.430 1105 C HA -0.011 4.450 4.460 0.000 0.000 0.288 1105 C C 2.160 177.207 174.990 0.095 0.000 1.448 1105 C CA 0.015 59.078 59.018 0.075 0.000 1.784 1105 C CB -0.916 26.826 27.740 0.004 0.000 1.776 1105 C HN 0.490 nan 8.230 nan 0.000 0.547 1106 R N -0.142 120.444 120.500 0.144 0.000 2.437 1106 R HA 0.151 4.491 4.340 0.000 0.000 0.257 1106 R C 0.022 176.350 176.300 0.048 0.000 0.927 1106 R CA -0.056 56.100 56.100 0.094 0.000 1.078 1106 R CB 0.015 30.386 30.300 0.120 0.000 1.161 1106 R HN 0.537 nan 8.270 nan 0.000 0.529 1107 Q N 1.153 120.985 119.800 0.053 0.000 2.348 1107 Q HA 0.064 4.404 4.340 0.000 0.000 0.251 1107 Q C 0.798 176.812 176.000 0.023 0.000 1.113 1107 Q CA 0.337 56.161 55.803 0.035 0.000 0.902 1107 Q CB 1.063 29.828 28.738 0.046 0.000 1.333 1107 Q HN 0.047 nan 8.270 nan 0.000 0.457 1108 T N 1.618 116.177 114.554 0.009 0.000 2.665 1108 T HA -0.171 4.179 4.350 0.000 0.000 0.268 1108 T C 0.860 175.571 174.700 0.018 0.000 1.035 1108 T CA 1.694 63.794 62.100 -0.000 0.000 1.151 1108 T CB 0.096 68.950 68.868 -0.023 0.000 0.862 1108 T HN 0.484 nan 8.240 nan 0.000 0.438 1109 D N 0.579 120.995 120.400 0.026 0.000 2.178 1109 D HA -0.007 4.633 4.640 0.000 0.000 0.202 1109 D C 2.001 178.324 176.300 0.038 0.000 0.974 1109 D CA 0.433 54.456 54.000 0.040 0.000 0.841 1109 D CB -0.335 40.493 40.800 0.046 0.000 0.953 1109 D HN 0.196 nan 8.370 nan 0.000 0.478 1110 L N 0.546 121.787 121.223 0.030 0.000 2.027 1110 L HA -0.060 4.280 4.340 0.000 0.000 0.206 1110 L C 2.218 179.096 176.870 0.014 0.000 1.074 1110 L CA 1.213 56.062 54.840 0.015 0.000 0.745 1110 L CB -0.443 41.623 42.059 0.012 0.000 0.898 1110 L HN -0.023 nan 8.230 nan 0.000 0.433 1111 L N -1.617 119.619 121.223 0.021 0.000 2.017 1111 L HA -0.233 4.107 4.340 0.000 0.000 0.208 1111 L C 2.420 179.315 176.870 0.041 0.000 1.073 1111 L CA 0.747 55.602 54.840 0.026 0.000 0.745 1111 L CB -0.677 41.397 42.059 0.024 0.000 0.894 1111 L HN 0.259 nan 8.230 nan 0.000 0.432 1112 L N -0.009 121.246 121.223 0.054 0.000 2.083 1112 L HA -0.146 4.194 4.340 0.000 0.000 0.209 1112 L C 2.747 179.652 176.870 0.059 0.000 1.083 1112 L CA 1.956 56.843 54.840 0.077 0.000 0.752 1112 L CB -1.225 40.892 42.059 0.097 0.000 0.899 1112 L HN 0.176 nan 8.230 nan 0.000 0.433 1113 A N -0.967 121.879 122.820 0.044 0.000 1.933 1113 A HA -0.114 4.206 4.320 0.000 0.000 0.218 1113 A C 2.470 180.068 177.584 0.025 0.000 1.175 1113 A CA 1.705 53.763 52.037 0.035 0.000 0.628 1113 A CB -0.748 18.267 19.000 0.025 0.000 0.814 1113 A HN 0.395 nan 8.150 nan 0.000 0.444 1114 A N -0.184 122.648 122.820 0.019 0.000 1.872 1114 A HA 0.253 4.574 4.320 0.000 0.000 0.214 1114 A C 2.515 180.117 177.584 0.030 0.000 1.187 1114 A CA 1.818 53.866 52.037 0.018 0.000 0.614 1114 A CB -1.065 17.942 19.000 0.012 0.000 0.826 1114 A HN 1.037 nan 8.150 nan 0.000 0.442 1115 A N 1.124 123.967 122.820 0.038 0.000 1.908 1115 A HA -0.215 4.105 4.320 0.000 0.000 0.218 1115 A C 2.051 179.655 177.584 0.034 0.000 1.181 1115 A CA 2.049 54.111 52.037 0.042 0.000 0.627 1115 A CB -0.589 18.445 19.000 0.057 0.000 0.818 1115 A HN 0.714 nan 8.150 nan 0.000 0.445 1116 K N 0.010 120.430 120.400 0.033 0.000 2.504 1116 K HA -0.057 4.263 4.320 0.000 0.000 0.195 1116 K C 1.386 177.999 176.600 0.023 0.000 1.036 1116 K CA 1.507 57.809 56.287 0.024 0.000 0.984 1116 K CB -0.651 31.865 32.500 0.027 0.000 0.788 1116 K HN 0.477 nan 8.250 nan 0.000 0.488 1117 T N -3.054 111.516 114.554 0.025 0.000 3.055 1117 T HA 0.144 4.494 4.350 0.000 0.000 0.265 1117 T C 1.637 176.352 174.700 0.024 0.000 1.111 1117 T CA 0.613 62.728 62.100 0.024 0.000 1.118 1117 T CB -0.180 68.703 68.868 0.025 0.000 0.909 1117 T HN 0.490 nan 8.240 nan 0.000 0.501 1118 G N 1.382 110.197 108.800 0.025 0.000 2.176 1118 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 1118 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 1118 G C 0.315 175.235 174.900 0.033 0.000 0.979 1118 G CA -0.111 45.004 45.100 0.025 0.000 0.641 1118 G HN 0.612 nan 8.290 nan 0.000 0.530 1119 R N 0.639 121.162 120.500 0.039 0.000 2.583 1119 R HA 0.739 5.079 4.340 0.000 0.000 0.268 1119 R C 0.841 177.179 176.300 0.064 0.000 1.101 1119 R CA 0.184 56.315 56.100 0.051 0.000 1.180 1119 R CB 0.127 30.457 30.300 0.050 0.000 1.128 1119 R HN 0.691 nan 8.270 nan 0.000 0.568 1120 A N 0.750 123.625 122.820 0.091 0.000 2.351 1120 A HA 0.435 4.755 4.320 0.000 0.000 0.257 1120 A C -0.329 177.337 177.584 0.137 0.000 1.087 1120 A CA -0.398 51.719 52.037 0.134 0.000 0.798 1120 A CB 0.591 19.728 19.000 0.229 0.000 1.033 1120 A HN 0.328 nan 8.150 nan 0.000 0.488 1121 V N 2.332 122.337 119.914 0.153 0.000 2.588 1121 V HA 0.388 4.508 4.120 0.000 0.000 0.304 1121 V C -0.512 175.698 176.094 0.194 0.000 1.042 1121 V CA -0.810 61.567 62.300 0.128 0.000 0.877 1121 V CB 1.778 33.645 31.823 0.075 0.000 0.996 1121 V HN 0.921 nan 8.190 nan 0.000 0.425 1122 N N 3.575 122.358 118.700 0.139 0.000 2.479 1122 N HA 0.484 5.224 4.740 0.000 0.000 0.261 1122 N C -1.169 174.358 175.510 0.029 0.000 0.979 1122 N CA -0.272 52.855 53.050 0.129 0.000 0.930 1122 N CB 1.849 40.362 38.487 0.045 0.000 1.172 1122 N HN 0.386 nan 8.380 nan 0.000 0.499 1123 V N 4.260 124.189 119.914 0.025 0.000 2.370 1123 V HA 0.350 4.470 4.120 0.000 0.000 0.279 1123 V C 0.286 176.330 176.094 -0.084 0.000 1.029 1123 V CA -0.828 61.455 62.300 -0.029 0.000 0.870 1123 V CB 1.015 32.834 31.823 -0.008 0.000 0.984 1123 V HN 0.461 nan 8.190 nan 0.000 0.451 1124 K N 3.904 124.215 120.400 -0.148 0.000 2.339 1124 K HA 0.193 4.513 4.320 0.000 0.000 0.286 1124 K C 0.085 176.562 176.600 -0.205 0.000 1.050 1124 K CA -0.273 55.880 56.287 -0.222 0.000 0.956 1124 K CB 0.846 33.166 32.500 -0.300 0.000 0.990 1124 K HN 0.623 nan 8.250 nan 0.000 0.475 1125 K N 1.662 121.938 120.400 -0.206 0.000 2.412 1125 K HA 0.066 4.386 4.320 0.000 0.000 0.284 1125 K C 0.313 176.705 176.600 -0.347 0.000 1.046 1125 K CA -0.076 56.075 56.287 -0.228 0.000 0.999 1125 K CB 0.388 32.774 32.500 -0.190 0.000 0.941 1125 K HN 0.701 nan 8.250 nan 0.000 0.474 1126 G N 3.281 111.782 108.800 -0.499 0.000 2.391 1126 G HA2 -0.098 3.862 3.960 0.000 0.000 0.234 1126 G HA3 -0.098 3.862 3.960 0.000 0.000 0.234 1126 G C 0.136 174.545 174.900 -0.819 0.000 1.284 1126 G CA -0.398 44.133 45.100 -0.948 0.000 0.873 1126 G HN 0.817 nan 8.290 nan 0.000 0.549 1127 Q N 0.809 120.274 119.800 -0.558 0.000 2.500 1127 Q HA -0.005 4.335 4.340 0.000 0.000 0.213 1127 Q C 1.522 177.447 176.000 -0.125 0.000 0.974 1127 Q CA 1.198 56.870 55.803 -0.219 0.000 0.918 1127 Q CB -0.151 28.593 28.738 0.011 0.000 0.980 1127 Q HN 0.844 nan 8.270 nan 0.000 0.505 1128 F N -3.196 116.767 119.950 0.022 0.000 2.704 1128 F HA 0.347 4.874 4.527 -0.000 0.000 0.304 1128 F C 0.312 176.092 175.800 -0.033 0.000 1.094 1128 F CA -0.877 57.125 58.000 0.003 0.000 1.275 1128 F CB 0.159 39.168 39.000 0.015 0.000 1.073 1128 F HN -0.117 nan 8.300 nan 0.000 0.586 1129 L N 2.070 123.159 121.223 -0.223 0.000 2.350 1129 L HA 0.702 5.042 4.340 0.000 0.000 0.275 1129 L C 0.260 176.995 176.870 -0.225 0.000 1.099 1129 L CA -1.032 53.724 54.840 -0.140 0.000 0.808 1129 L CB 1.044 42.959 42.059 -0.240 0.000 1.149 1129 L HN 0.220 nan 8.230 nan 0.000 0.442 1130 A N 5.773 128.416 122.820 -0.296 0.000 2.302 1130 A HA 0.561 4.882 4.320 0.000 0.000 0.285 1130 A C -1.820 175.341 177.584 -0.706 0.000 1.105 1130 A CA -1.155 50.498 52.037 -0.641 0.000 0.816 1130 A CB -0.019 18.426 19.000 -0.925 0.000 1.067 1130 A HN 0.742 nan 8.150 nan 0.000 0.489 1131 P HA -0.200 nan 4.420 nan 0.000 0.216 1131 P C 0.972 178.252 177.300 -0.033 0.000 1.157 1131 P CA 2.268 65.163 63.100 -0.342 0.000 0.880 1131 P CB -0.157 31.388 31.700 -0.259 0.000 0.791 1132 W N -0.534 120.909 121.300 0.237 0.000 2.611 1132 W HA 0.023 4.684 4.660 0.001 0.000 0.251 1132 W C 0.818 177.387 176.519 0.083 0.000 1.265 1132 W CA 0.544 58.075 57.345 0.311 0.000 1.295 1132 W CB -1.717 27.872 29.460 0.214 0.000 1.129 1132 W HN -0.089 nan 8.180 nan 0.000 0.630 1133 D N 0.827 121.209 120.400 -0.029 0.000 2.349 1133 D HA -0.085 4.555 4.640 0.000 0.000 0.224 1133 D C 1.917 178.166 176.300 -0.085 0.000 1.029 1133 D CA 1.675 55.657 54.000 -0.031 0.000 0.879 1133 D CB -0.241 40.530 40.800 -0.048 0.000 0.906 1133 D HN 0.381 nan 8.370 nan 0.000 0.528 1134 T N -1.983 112.548 114.554 -0.039 0.000 3.088 1134 T HA -0.008 4.342 4.350 0.000 0.000 0.259 1134 T C 1.717 176.221 174.700 -0.326 0.000 1.122 1134 T CA 0.236 62.320 62.100 -0.027 0.000 1.095 1134 T CB 0.327 69.323 68.868 0.214 0.000 0.930 1134 T HN 0.032 nan 8.240 nan 0.000 0.508 1135 K N 1.499 121.396 120.400 -0.839 0.000 2.032 1135 K HA -0.151 4.169 4.320 0.000 0.000 0.209 1135 K C 1.941 178.179 176.600 -0.604 0.000 1.048 1135 K CA 1.570 57.001 56.287 -1.426 0.000 0.927 1135 K CB -0.195 31.379 32.500 -1.545 0.000 0.712 1135 K HN 0.189 nan 8.250 nan 0.000 0.441 1136 N N 0.398 118.879 118.700 -0.365 0.000 2.309 1136 N HA -0.112 4.628 4.740 0.000 0.000 0.182 1136 N C 1.690 177.110 175.510 -0.149 0.000 1.018 1136 N CA 0.898 53.824 53.050 -0.208 0.000 0.876 1136 N CB -0.120 38.282 38.487 -0.141 0.000 0.972 1136 N HN 0.030 nan 8.380 nan 0.000 0.434 1137 V N 0.335 120.167 119.914 -0.136 0.000 2.358 1137 V HA -0.140 3.980 4.120 0.000 0.000 0.246 1137 V C 2.335 178.400 176.094 -0.048 0.000 1.047 1137 V CA 1.084 63.343 62.300 -0.067 0.000 1.035 1137 V CB -0.435 31.367 31.823 -0.036 0.000 0.658 1137 V HN 0.060 nan 8.190 nan 0.000 0.452 1138 V N -0.144 119.727 119.914 -0.071 0.000 2.427 1138 V HA -0.247 3.873 4.120 0.000 0.000 0.248 1138 V C 2.440 178.525 176.094 -0.015 0.000 1.051 1138 V CA 2.108 64.400 62.300 -0.013 0.000 1.048 1138 V CB -0.532 31.310 31.823 0.031 0.000 0.666 1138 V HN 0.639 nan 8.190 nan 0.000 0.456 1139 E N 0.320 120.482 120.200 -0.065 0.000 2.077 1139 E HA -0.258 4.092 4.350 0.000 0.000 0.193 1139 E C 2.270 178.881 176.600 0.019 0.000 0.989 1139 E CA 1.346 57.729 56.400 -0.027 0.000 0.800 1139 E CB -0.000 29.655 29.700 -0.075 0.000 0.746 1139 E HN 0.573 nan 8.360 nan 0.000 0.452 1140 K N 0.146 120.532 120.400 -0.023 0.000 2.057 1140 K HA -0.125 4.195 4.320 0.000 0.000 0.207 1140 K C 2.321 178.977 176.600 0.092 0.000 1.049 1140 K CA 1.086 57.366 56.287 -0.012 0.000 0.931 1140 K CB -0.110 32.363 32.500 -0.046 0.000 0.714 1140 K HN 0.201 nan 8.250 nan 0.000 0.440 1141 L N 1.140 122.402 121.223 0.064 0.000 2.017 1141 L HA -0.200 4.140 4.340 0.000 0.000 0.208 1141 L C 2.348 179.275 176.870 0.094 0.000 1.073 1141 L CA 1.404 56.289 54.840 0.075 0.000 0.745 1141 L CB -0.340 41.748 42.059 0.048 0.000 0.894 1141 L HN 0.139 nan 8.230 nan 0.000 0.432 1142 K N -0.513 119.941 120.400 0.090 0.000 2.097 1142 K HA -0.219 4.101 4.320 0.000 0.000 0.206 1142 K C 2.070 178.739 176.600 0.116 0.000 1.049 1142 K CA 1.576 57.913 56.287 0.083 0.000 0.933 1142 K CB -0.276 32.266 32.500 0.070 0.000 0.717 1142 K HN 0.150 nan 8.250 nan 0.000 0.442 1143 F N 1.001 120.948 119.950 -0.004 0.000 2.171 1143 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 1143 F C 1.817 177.617 175.800 0.001 0.000 1.090 1143 F CA 1.466 59.464 58.000 -0.003 0.000 1.293 1143 F CB -0.144 38.852 39.000 -0.007 0.000 1.013 1143 F HN -0.041 nan 8.300 nan 0.000 0.486 1144 G N -1.064 107.882 108.800 0.243 0.000 2.920 1144 G HA2 0.300 4.260 3.960 0.000 0.000 0.208 1144 G HA3 0.300 4.260 3.960 0.000 0.000 0.208 1144 G C 1.248 176.168 174.900 0.034 0.000 1.159 1144 G CA 0.337 45.517 45.100 0.134 0.000 0.784 1144 G HN 0.908 nan 8.290 nan 0.000 0.535 1145 G N -1.400 107.406 108.800 0.010 0.000 2.179 1145 G HA2 0.123 4.083 3.960 0.000 0.000 0.220 1145 G HA3 0.123 4.083 3.960 0.000 0.000 0.220 1145 G C 0.548 175.456 174.900 0.013 0.000 0.990 1145 G CA 0.091 45.189 45.100 -0.004 0.000 0.646 1145 G HN 1.295 nan 8.290 nan 0.000 0.517 1146 A N 0.040 122.877 122.820 0.029 0.000 2.477 1146 A HA 0.676 4.996 4.320 0.000 0.000 0.246 1146 A C 1.044 178.637 177.584 0.015 0.000 1.078 1146 A CA 1.195 53.248 52.037 0.026 0.000 0.770 1146 A CB 0.338 19.358 19.000 0.034 0.000 1.011 1146 A HN 0.407 nan 8.150 nan 0.000 0.494 1147 K N 0.312 120.716 120.400 0.008 0.000 2.412 1147 K HA 0.126 4.446 4.320 0.000 0.000 0.202 1147 K C 0.101 176.685 176.600 -0.026 0.000 1.102 1147 K CA 0.340 56.625 56.287 -0.003 0.000 1.027 1147 K CB 0.747 33.248 32.500 0.002 0.000 0.931 1147 K HN 0.812 nan 8.250 nan 0.000 0.557 1148 E N 1.867 122.047 120.200 -0.033 0.000 2.325 1148 E HA 0.293 4.643 4.350 0.000 0.000 0.248 1148 E C -1.338 175.178 176.600 -0.140 0.000 0.912 1148 E CA -0.307 56.033 56.400 -0.101 0.000 0.782 1148 E CB 0.784 30.467 29.700 -0.027 0.000 1.264 1148 E HN 0.045 nan 8.360 nan 0.000 0.417 1149 I N 4.220 124.643 120.570 -0.246 0.000 2.474 1149 I HA 0.399 4.569 4.170 0.000 0.000 0.294 1149 I C -1.091 174.815 176.117 -0.352 0.000 1.005 1149 I CA -0.941 60.254 61.300 -0.175 0.000 1.113 1149 I CB 1.320 39.291 38.000 -0.048 0.000 1.289 1149 I HN 0.497 nan 8.210 nan 0.000 0.436 1150 Y N 5.433 125.742 120.300 0.016 0.000 2.485 1150 Y HA 0.650 5.200 4.550 0.001 0.000 0.345 1150 Y C -0.514 175.384 175.900 -0.003 0.000 0.998 1150 Y CA -0.807 57.293 58.100 -0.000 0.000 1.059 1150 Y CB 1.926 40.377 38.460 -0.016 0.000 1.234 1150 Y HN 0.265 nan 8.280 nan 0.000 0.461 1151 L N 2.680 123.991 121.223 0.146 0.000 2.356 1151 L HA 0.576 4.917 4.340 0.000 0.000 0.277 1151 L C -0.728 176.158 176.870 0.026 0.000 0.996 1151 L CA -0.547 54.336 54.840 0.071 0.000 0.822 1151 L CB 2.065 44.173 42.059 0.081 0.000 1.256 1151 L HN 0.653 nan 8.230 nan 0.000 0.413 1152 T N 1.203 115.729 114.554 -0.046 0.000 2.770 1152 T HA 0.223 4.573 4.350 0.000 0.000 0.283 1152 T C -0.311 174.308 174.700 -0.135 0.000 0.988 1152 T CA -0.465 61.571 62.100 -0.107 0.000 0.957 1152 T CB 1.556 70.288 68.868 -0.227 0.000 0.930 1152 T HN 0.395 nan 8.240 nan 0.000 0.443 1153 E N 2.762 122.910 120.200 -0.086 0.000 2.257 1153 E HA 0.256 4.606 4.350 0.000 0.000 0.278 1153 E C 0.465 176.970 176.600 -0.159 0.000 1.049 1153 E CA -0.504 55.845 56.400 -0.086 0.000 0.876 1153 E CB 0.430 30.146 29.700 0.025 0.000 1.035 1153 E HN 0.619 nan 8.360 nan 0.000 0.419 1154 R N 3.142 123.528 120.500 -0.189 0.000 2.615 1154 R HA 0.491 4.832 4.340 0.000 0.000 0.448 1154 R C 0.169 176.377 176.300 -0.152 0.000 1.009 1154 R CA -0.159 55.817 56.100 -0.206 0.000 1.111 1154 R CB 0.008 30.158 30.300 -0.250 0.000 1.461 1154 R HN 0.656 nan 8.270 nan 0.000 0.587 1155 G N -0.016 108.700 108.800 -0.140 0.000 2.699 1155 G HA2 -0.047 3.913 3.960 0.000 0.000 0.686 1155 G HA3 -0.047 3.913 3.960 0.000 0.000 0.686 1155 G C -0.857 173.970 174.900 -0.122 0.000 1.301 1155 G CA -0.414 44.613 45.100 -0.122 0.000 0.816 1155 G HN 0.238 nan 8.290 nan 0.000 0.595 1156 T N 0.673 115.174 114.554 -0.089 0.000 2.900 1156 T HA 0.655 5.005 4.350 0.000 0.000 0.295 1156 T C 0.373 175.094 174.700 0.036 0.000 1.044 1156 T CA -0.019 62.048 62.100 -0.054 0.000 0.995 1156 T CB 1.709 70.534 68.868 -0.072 0.000 1.072 1156 T HN 0.891 nan 8.240 nan 0.000 0.473 1157 T N 2.904 117.498 114.554 0.066 0.000 2.831 1157 T HA 0.170 4.520 4.350 0.000 0.000 0.291 1157 T C -0.741 174.059 174.700 0.167 0.000 0.981 1157 T CA 0.435 62.604 62.100 0.115 0.000 1.174 1157 T CB -0.487 68.450 68.868 0.115 0.000 0.929 1157 T HN 0.412 nan 8.240 nan 0.000 0.532 1158 F N 4.042 123.981 119.950 -0.019 0.000 2.564 1158 F HA 0.525 5.052 4.527 0.000 0.000 0.368 1158 F C 0.758 176.522 175.800 -0.059 0.000 1.127 1158 F CA -0.016 57.960 58.000 -0.041 0.000 1.170 1158 F CB -0.135 38.843 39.000 -0.036 0.000 1.397 1158 F HN 0.926 nan 8.300 nan 0.000 0.493 1159 G N 2.866 111.445 108.800 -0.369 0.000 2.645 1159 G HA2 -0.294 3.666 3.960 0.000 0.000 0.239 1159 G HA3 -0.294 3.666 3.960 0.000 0.000 0.239 1159 G C -1.273 173.468 174.900 -0.266 0.000 1.331 1159 G CA -0.407 44.416 45.100 -0.461 0.000 0.890 1159 G HN 0.497 nan 8.290 nan 0.000 0.572 1160 Y N 1.569 121.840 120.300 -0.048 0.000 2.310 1160 Y HA 0.453 5.004 4.550 0.000 0.000 0.326 1160 Y C 1.508 177.422 175.900 0.023 0.000 1.151 1160 Y CA -0.482 57.615 58.100 -0.005 0.000 1.195 1160 Y CB 0.896 39.351 38.460 -0.009 0.000 1.210 1160 Y HN 0.647 nan 8.280 nan 0.000 0.483 1161 N N 1.747 120.584 118.700 0.227 0.000 2.710 1161 N HA -0.327 4.413 4.740 0.000 0.000 0.249 1161 N C -0.746 174.845 175.510 0.135 0.000 1.059 1161 N CA 1.063 54.204 53.050 0.151 0.000 0.720 1161 N CB -1.064 37.496 38.487 0.122 0.000 0.983 1161 N HN 0.883 nan 8.380 nan 0.000 0.544 1162 N N -0.346 118.440 118.700 0.144 0.000 2.405 1162 N HA 0.531 5.271 4.740 0.000 0.000 0.274 1162 N C -1.503 174.105 175.510 0.163 0.000 1.170 1162 N CA -0.530 52.610 53.050 0.151 0.000 0.848 1162 N CB 1.579 40.177 38.487 0.184 0.000 1.629 1162 N HN -0.019 nan 8.380 nan 0.000 0.481 1163 L N 2.071 123.366 121.223 0.119 0.000 2.370 1163 L HA 0.680 5.020 4.340 0.000 0.000 0.266 1163 L C -0.649 176.216 176.870 -0.009 0.000 1.002 1163 L CA -0.991 53.894 54.840 0.075 0.000 0.818 1163 L CB 2.064 44.142 42.059 0.032 0.000 1.325 1163 L HN 0.291 nan 8.230 nan 0.000 0.418 1164 V N 2.973 122.835 119.914 -0.087 0.000 2.769 1164 V HA 0.587 4.707 4.120 0.000 0.000 0.312 1164 V C -0.812 175.150 176.094 -0.220 0.000 1.061 1164 V CA -0.494 61.651 62.300 -0.258 0.000 0.931 1164 V CB 2.548 34.014 31.823 -0.595 0.000 1.010 1164 V HN 0.411 nan 8.190 nan 0.000 0.433 1165 V N 4.875 124.635 119.914 -0.257 0.000 2.347 1165 V HA 0.393 4.513 4.120 0.000 0.000 0.280 1165 V C -0.404 175.429 176.094 -0.436 0.000 1.021 1165 V CA -0.455 61.610 62.300 -0.392 0.000 0.847 1165 V CB 1.442 32.915 31.823 -0.584 0.000 0.990 1165 V HN 0.928 nan 8.190 nan 0.000 0.444 1166 D N 3.977 124.168 120.400 -0.348 0.000 2.456 1166 D HA 0.262 4.902 4.640 0.000 0.000 0.219 1166 D C 0.675 176.837 176.300 -0.229 0.000 1.126 1166 D CA -0.396 53.481 54.000 -0.205 0.000 0.890 1166 D CB 0.505 41.224 40.800 -0.133 0.000 1.025 1166 D HN 0.402 nan 8.370 nan 0.000 0.511 1167 F N 1.778 121.683 119.950 -0.076 0.000 2.664 1167 F HA -0.008 4.519 4.527 0.000 0.000 0.297 1167 F C 2.187 177.952 175.800 -0.059 0.000 1.164 1167 F CA 0.439 58.390 58.000 -0.082 0.000 1.472 1167 F CB 0.037 38.971 39.000 -0.109 0.000 1.108 1167 F HN 0.267 nan 8.300 nan 0.000 0.596 1168 R N -0.406 120.142 120.500 0.080 0.000 2.235 1168 R HA -0.103 4.237 4.340 0.000 0.000 0.213 1168 R C 2.474 178.792 176.300 0.031 0.000 1.059 1168 R CA 1.150 57.289 56.100 0.066 0.000 0.997 1168 R CB -0.427 29.922 30.300 0.082 0.000 0.884 1168 R HN 0.328 nan 8.270 nan 0.000 0.462 1169 S N 0.608 116.295 115.700 -0.022 0.000 2.402 1169 S HA -0.101 4.369 4.470 0.000 0.000 0.229 1169 S C 1.856 176.423 174.600 -0.055 0.000 1.021 1169 S CA 0.705 58.871 58.200 -0.057 0.000 0.974 1169 S CB -0.094 63.035 63.200 -0.117 0.000 0.800 1169 S HN 0.070 nan 8.310 nan 0.000 0.484 1170 L N 2.717 123.921 121.223 -0.031 0.000 1.989 1170 L HA 0.052 4.392 4.340 0.000 0.000 0.211 1170 L C -0.396 176.424 176.870 -0.084 0.000 1.071 1170 L CA 1.907 56.724 54.840 -0.037 0.000 0.749 1170 L CB -1.584 40.482 42.059 0.011 0.000 0.890 1170 L HN 0.297 nan 8.230 nan 0.000 0.431 1171 P HA -0.119 nan 4.420 nan 0.000 0.221 1171 P C 2.060 179.264 177.300 -0.160 0.000 1.150 1171 P CA 1.437 64.477 63.100 -0.100 0.000 0.800 1171 P CB 0.144 31.814 31.700 -0.050 0.000 0.787 1172 I N -0.508 119.986 120.570 -0.127 0.000 2.163 1172 I HA -0.207 3.963 4.170 0.000 0.000 0.240 1172 I C 2.750 178.562 176.117 -0.509 0.000 1.081 1172 I CA 1.561 62.754 61.300 -0.178 0.000 1.353 1172 I CB -0.619 37.407 38.000 0.042 0.000 1.054 1172 I HN -0.160 nan 8.210 nan 0.000 0.407 1173 M N 0.112 119.491 119.600 -0.368 0.000 2.296 1173 M HA -0.175 4.305 4.480 0.000 0.000 0.265 1173 M C 2.153 178.053 176.300 -0.667 0.000 1.064 1173 M CA 1.220 56.220 55.300 -0.499 0.000 1.109 1173 M CB -0.440 32.083 32.600 -0.128 0.000 1.396 1173 M HN 0.007 nan 8.290 nan 0.000 0.430 1174 K N 1.197 121.340 120.400 -0.429 0.000 2.360 1174 K HA -0.150 4.170 4.320 0.000 0.000 0.201 1174 K C 1.626 177.995 176.600 -0.385 0.000 1.046 1174 K CA 1.454 57.550 56.287 -0.318 0.000 0.940 1174 K CB -0.225 32.151 32.500 -0.206 0.000 0.748 1174 K HN 0.419 nan 8.250 nan 0.000 0.465 1175 Q N -1.338 118.076 119.800 -0.644 0.000 2.226 1175 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 1175 Q C 0.532 176.381 176.000 -0.251 0.000 0.975 1175 Q CA 1.644 57.145 55.803 -0.503 0.000 0.866 1175 Q CB -0.037 28.298 28.738 -0.671 0.000 0.915 1175 Q HN 0.661 nan 8.270 nan 0.000 0.440 1176 W N -2.832 118.471 121.300 0.005 0.000 2.324 1176 W HA 0.707 5.367 4.660 -0.000 0.000 0.316 1176 W C -0.229 176.275 176.519 -0.025 0.000 0.927 1176 W CA -0.225 57.118 57.345 -0.004 0.000 1.438 1176 W CB 0.189 29.654 29.460 0.008 0.000 1.085 1176 W HN -0.115 nan 8.180 nan 0.000 0.532 1177 A N 0.663 123.492 122.820 0.016 0.000 2.566 1177 A HA 0.612 4.932 4.320 0.000 0.000 0.290 1177 A C -1.214 176.325 177.584 -0.076 0.000 1.071 1177 A CA -1.242 50.798 52.037 0.005 0.000 0.658 1177 A CB 0.932 19.992 19.000 0.100 0.000 1.285 1177 A HN 0.027 nan 8.150 nan 0.000 0.427 1178 K N 0.414 120.744 120.400 -0.118 0.000 2.298 1178 K HA 0.523 4.843 4.320 0.000 0.000 0.280 1178 K C -0.789 175.830 176.600 0.031 0.000 1.032 1178 K CA -0.183 56.059 56.287 -0.075 0.000 0.958 1178 K CB 1.268 33.671 32.500 -0.161 0.000 0.978 1178 K HN 0.398 nan 8.250 nan 0.000 0.472 1179 V N 4.873 124.804 119.914 0.028 0.000 2.483 1179 V HA 0.372 4.492 4.120 0.000 0.000 0.295 1179 V C -0.169 175.957 176.094 0.054 0.000 1.035 1179 V CA -0.877 61.445 62.300 0.037 0.000 0.896 1179 V CB 1.340 33.154 31.823 -0.014 0.000 0.986 1179 V HN 0.584 nan 8.190 nan 0.000 0.447 1180 I N 4.064 124.667 120.570 0.055 0.000 2.509 1180 I HA 0.378 4.548 4.170 0.000 0.000 0.293 1180 I C -0.851 175.311 176.117 0.075 0.000 1.020 1180 I CA -0.858 60.459 61.300 0.028 0.000 1.088 1180 I CB 1.779 39.765 38.000 -0.023 0.000 1.267 1180 I HN 0.676 nan 8.210 nan 0.000 0.430 1181 Y N 4.919 125.222 120.300 0.006 0.000 2.335 1181 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 1181 Y C 0.078 176.012 175.900 0.058 0.000 0.987 1181 Y CA -0.728 57.389 58.100 0.029 0.000 1.140 1181 Y CB 0.837 39.358 38.460 0.102 0.000 1.173 1181 Y HN 0.502 nan 8.280 nan 0.000 0.486 1182 D N 5.358 125.343 120.400 -0.693 0.000 2.422 1182 D HA 0.217 4.857 4.640 0.000 0.000 0.227 1182 D C 0.648 176.438 176.300 -0.850 0.000 1.190 1182 D CA 0.391 54.075 54.000 -0.528 0.000 0.905 1182 D CB 1.256 41.799 40.800 -0.428 0.000 1.034 1182 D HN 0.847 nan 8.370 nan 0.000 0.507 1183 A N 2.938 125.436 122.820 -0.537 0.000 1.969 1183 A HA -0.139 4.181 4.320 0.000 0.000 0.218 1183 A C 1.984 179.508 177.584 -0.100 0.000 1.169 1183 A CA 1.900 53.786 52.037 -0.251 0.000 0.635 1183 A CB -0.287 18.755 19.000 0.069 0.000 0.810 1183 A HN 0.615 nan 8.150 nan 0.000 0.445 1184 T N -4.178 110.291 114.554 -0.142 0.000 3.031 1184 T HA 0.040 4.391 4.350 0.000 0.000 0.254 1184 T C 1.559 176.162 174.700 -0.161 0.000 1.060 1184 T CA 1.202 63.212 62.100 -0.151 0.000 1.135 1184 T CB -0.511 68.223 68.868 -0.223 0.000 0.896 1184 T HN 0.640 nan 8.240 nan 0.000 0.472 1185 H N 0.812 119.848 119.070 -0.057 0.000 2.535 1185 H HA 0.323 4.879 4.556 0.000 0.000 0.273 1185 H C 2.035 177.310 175.328 -0.089 0.000 0.983 1185 H CA 0.531 56.529 56.048 -0.083 0.000 1.238 1185 H CB 0.277 29.949 29.762 -0.150 0.000 1.412 1185 H HN 0.291 nan 8.280 nan 0.000 0.562 1186 S N 0.392 116.085 115.700 -0.012 0.000 2.561 1186 S HA -0.059 4.411 4.470 0.000 0.000 0.225 1186 S C 1.782 176.414 174.600 0.053 0.000 0.977 1186 S CA 0.881 59.077 58.200 -0.007 0.000 0.926 1186 S CB 0.161 63.351 63.200 -0.017 0.000 0.769 1186 S HN 0.431 nan 8.310 nan 0.000 0.533 1187 V N -0.228 119.736 119.914 0.084 0.000 3.477 1187 V HA 0.260 4.380 4.120 0.000 0.000 0.297 1187 V C 0.360 176.526 176.094 0.119 0.000 1.433 1187 V CA -0.596 61.779 62.300 0.125 0.000 1.052 1187 V CB -0.712 31.231 31.823 0.200 0.000 0.895 1187 V HN 0.468 nan 8.190 nan 0.000 0.438 1188 Q N 1.384 121.244 119.800 0.099 0.000 2.394 1188 Q HA 0.555 4.895 4.340 0.000 0.000 0.248 1188 Q C -0.672 175.384 176.000 0.093 0.000 0.992 1188 Q CA -0.446 55.417 55.803 0.100 0.000 0.888 1188 Q CB 1.367 30.173 28.738 0.114 0.000 1.257 1188 Q HN 0.522 nan 8.270 nan 0.000 0.462 1189 L N 2.703 123.982 121.223 0.093 0.000 2.297 1189 L HA 0.387 4.727 4.340 0.000 0.000 0.277 1189 L C -2.221 174.702 176.870 0.089 0.000 1.040 1189 L CA -2.352 52.545 54.840 0.094 0.000 0.867 1189 L CB 0.998 43.114 42.059 0.095 0.000 1.244 1189 L HN 0.488 nan 8.230 nan 0.000 0.433 1190 P HA -0.041 nan 4.420 nan 0.000 0.255 1190 P C 1.022 178.378 177.300 0.093 0.000 1.173 1190 P CA 0.808 63.969 63.100 0.102 0.000 0.780 1190 P CB 0.514 32.291 31.700 0.129 0.000 0.758 1191 G N 3.426 112.274 108.800 0.080 0.000 2.166 1191 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 1191 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 1191 G C 1.307 176.239 174.900 0.054 0.000 0.986 1191 G CA 0.356 45.493 45.100 0.061 0.000 0.683 1191 G HN 0.677 nan 8.290 nan 0.000 0.527 1192 G N -0.610 108.228 108.800 0.063 0.000 2.446 1192 G HA2 0.111 4.071 3.960 0.000 0.000 0.217 1192 G HA3 0.111 4.071 3.960 0.000 0.000 0.217 1192 G C 0.989 175.918 174.900 0.048 0.000 1.168 1192 G CA 1.171 46.307 45.100 0.060 0.000 0.771 1192 G HN 0.498 nan 8.290 nan 0.000 0.551 1200 M N 2.405 122.099 119.600 0.157 0.000 2.131 1200 M HA 0.298 4.778 4.480 0.000 0.000 0.345 1200 M C 1.464 177.840 176.300 0.127 0.000 1.060 1200 M CA -0.689 54.717 55.300 0.177 0.000 1.011 1200 M CB 1.777 34.618 32.600 0.400 0.000 1.328 1200 M HN 0.702 nan 8.290 nan 0.000 0.396 1201 R N 2.246 122.769 120.500 0.038 0.000 2.159 1201 R HA -0.153 4.187 4.340 0.000 0.000 0.237 1201 R C 1.874 178.156 176.300 -0.031 0.000 1.131 1201 R CA 1.937 58.047 56.100 0.017 0.000 0.982 1201 R CB 0.167 30.465 30.300 -0.003 0.000 0.868 1201 R HN 0.712 nan 8.270 nan 0.000 0.453 1202 E N -0.281 119.811 120.200 -0.179 0.000 2.409 1202 E HA -0.193 4.157 4.350 0.000 0.000 0.198 1202 E C 0.860 177.253 176.600 -0.345 0.000 1.024 1202 E CA 1.028 57.241 56.400 -0.310 0.000 0.861 1202 E CB -0.182 29.218 29.700 -0.501 0.000 0.788 1202 E HN 0.503 nan 8.360 nan 0.000 0.521 1203 F N 0.447 120.451 119.950 0.090 0.000 2.721 1203 F HA 0.305 4.833 4.527 0.000 0.000 0.301 1203 F C 2.048 177.936 175.800 0.147 0.000 1.096 1203 F CA -0.451 57.611 58.000 0.103 0.000 1.308 1203 F CB 0.081 39.135 39.000 0.089 0.000 1.086 1203 F HN -0.127 nan 8.300 nan 0.000 0.587 1204 I N 0.036 120.769 120.570 0.272 0.000 2.099 1204 I HA -0.364 3.806 4.170 0.000 0.000 0.239 1204 I C 2.485 178.805 176.117 0.339 0.000 1.066 1204 I CA 1.849 63.304 61.300 0.259 0.000 1.324 1204 I CB -0.472 37.619 38.000 0.153 0.000 1.037 1204 I HN 0.189 nan 8.210 nan 0.000 0.401 1205 F N 2.584 122.597 119.950 0.104 0.000 2.075 1205 F HA -0.169 4.358 4.527 0.000 0.000 0.297 1205 F C -0.235 175.618 175.800 0.090 0.000 1.113 1205 F CA 1.202 59.252 58.000 0.083 0.000 1.218 1205 F CB -1.072 37.953 39.000 0.041 0.000 0.984 1205 F HN 0.025 nan 8.300 nan 0.000 0.472 1206 P HA -0.197 nan 4.420 nan 0.000 0.215 1206 P C 1.838 179.169 177.300 0.052 0.000 1.153 1206 P CA 1.585 64.681 63.100 -0.006 0.000 0.853 1206 P CB -0.298 31.434 31.700 0.053 0.000 0.788 1207 L N -1.121 120.217 121.223 0.191 0.000 2.201 1207 L HA -0.095 4.245 4.340 0.000 0.000 0.212 1207 L C 2.734 179.684 176.870 0.133 0.000 1.105 1207 L CA 1.022 55.988 54.840 0.210 0.000 0.775 1207 L CB -0.681 41.623 42.059 0.409 0.000 0.913 1207 L HN -0.116 nan 8.230 nan 0.000 0.440 1208 I N -0.586 120.148 120.570 0.273 0.000 2.315 1208 I HA -0.239 3.931 4.170 0.000 0.000 0.248 1208 I C 2.702 178.884 176.117 0.108 0.000 1.117 1208 I CA 1.017 62.491 61.300 0.290 0.000 1.404 1208 I CB -0.287 37.951 38.000 0.397 0.000 1.071 1208 I HN 0.226 nan 8.210 nan 0.000 0.419 1209 R N 0.944 121.475 120.500 0.051 0.000 2.081 1209 R HA -0.141 4.199 4.340 0.000 0.000 0.235 1209 R C 2.481 178.689 176.300 -0.154 0.000 1.131 1209 R CA 1.533 57.599 56.100 -0.058 0.000 0.960 1209 R CB -0.543 29.656 30.300 -0.169 0.000 0.856 1209 R HN 0.349 nan 8.270 nan 0.000 0.436 1210 A N 1.612 124.268 122.820 -0.274 0.000 1.883 1210 A HA -0.162 4.158 4.320 0.000 0.000 0.217 1210 A C 2.455 179.713 177.584 -0.543 0.000 1.186 1210 A CA 1.847 53.560 52.037 -0.540 0.000 0.624 1210 A CB -0.764 17.663 19.000 -0.955 0.000 0.822 1210 A HN 0.404 nan 8.150 nan 0.000 0.444 1211 A N -0.108 122.459 122.820 -0.422 0.000 1.892 1211 A HA -0.100 4.220 4.320 0.000 0.000 0.218 1211 A C 2.341 179.892 177.584 -0.056 0.000 1.188 1211 A CA 2.750 54.669 52.037 -0.197 0.000 0.631 1211 A CB -1.370 17.413 19.000 -0.361 0.000 0.822 1211 A HN 1.216 nan 8.150 nan 0.000 0.447 1212 V N -2.880 117.030 119.914 -0.007 0.000 2.667 1212 V HA 0.112 4.232 4.120 0.000 0.000 0.252 1212 V C 2.439 178.592 176.094 0.099 0.000 1.065 1212 V CA 1.599 63.934 62.300 0.059 0.000 1.083 1212 V CB -1.246 30.586 31.823 0.015 0.000 0.692 1212 V HN 0.517 nan 8.190 nan 0.000 0.468 1213 A N 0.335 123.163 122.820 0.014 0.000 1.968 1213 A HA 0.026 4.346 4.320 0.000 0.000 0.217 1213 A C 2.324 179.981 177.584 0.120 0.000 1.169 1213 A CA 1.779 53.850 52.037 0.057 0.000 0.638 1213 A CB -0.598 18.366 19.000 -0.061 0.000 0.812 1213 A HN 0.401 nan 8.150 nan 0.000 0.446 1214 V N -0.722 119.183 119.914 -0.014 0.000 2.270 1214 V HA 0.247 4.367 4.120 0.000 0.000 0.245 1214 V C 1.344 177.393 176.094 -0.074 0.000 1.043 1214 V CA 1.559 63.846 62.300 -0.022 0.000 1.014 1214 V CB -1.113 30.674 31.823 -0.059 0.000 0.645 1214 V HN 1.220 nan 8.190 nan 0.000 0.447 1215 G N -0.521 108.165 108.800 -0.190 0.000 3.313 1215 G HA2 0.132 4.092 3.960 0.000 0.000 0.659 1215 G HA3 0.132 4.092 3.960 0.000 0.000 0.659 1215 G C -0.810 173.909 174.900 -0.303 0.000 1.286 1215 G CA -0.641 44.075 45.100 -0.639 0.000 1.077 1215 G HN 1.025 nan 8.290 nan 0.000 0.551 1216 C N 0.343 119.568 119.300 -0.125 0.000 3.291 1216 C HA 0.864 5.324 4.460 0.000 0.000 0.316 1216 C C 0.575 175.628 174.990 0.105 0.000 1.391 1216 C CA -0.594 58.432 59.018 0.013 0.000 1.394 1216 C CB 1.917 29.723 27.740 0.110 0.000 1.744 1216 C HN 0.643 nan 8.230 nan 0.000 0.461 1217 D N 0.350 120.760 120.400 0.015 0.000 2.350 1217 D HA 0.388 5.028 4.640 0.000 0.000 0.213 1217 D C 0.794 176.831 176.300 -0.440 0.000 1.031 1217 D CA 1.319 55.294 54.000 -0.042 0.000 0.861 1217 D CB 0.869 41.674 40.800 0.008 0.000 0.926 1217 D HN 1.086 nan 8.370 nan 0.000 0.520 1218 G N 0.093 108.532 108.800 -0.602 0.000 2.356 1218 G HA2 0.399 4.359 3.960 0.000 0.000 0.294 1218 G HA3 0.399 4.359 3.960 0.000 0.000 0.294 1218 G C -1.502 173.150 174.900 -0.413 0.000 1.423 1218 G CA -0.438 44.004 45.100 -1.096 0.000 0.806 1218 G HN 0.051 nan 8.290 nan 0.000 0.527 1219 V N -2.228 117.509 119.914 -0.294 0.000 2.823 1219 V HA 0.899 5.019 4.120 0.000 0.000 0.312 1219 V C -1.170 174.928 176.094 0.007 0.000 1.072 1219 V CA -1.243 61.079 62.300 0.037 0.000 0.937 1219 V CB 1.905 33.859 31.823 0.218 0.000 1.013 1219 V HN 1.222 nan 8.190 nan 0.000 0.430 1220 F N 4.479 124.347 119.950 -0.138 0.000 2.449 1220 F HA 0.881 5.408 4.527 0.000 0.000 0.342 1220 F C -0.475 175.222 175.800 -0.171 0.000 1.127 1220 F CA -0.931 56.968 58.000 -0.167 0.000 0.975 1220 F CB 1.785 40.677 39.000 -0.180 0.000 1.146 1220 F HN 0.605 nan 8.300 nan 0.000 0.444 1221 M N 5.742 125.127 119.600 -0.359 0.000 2.267 1221 M HA 0.315 4.795 4.480 0.000 0.000 0.289 1221 M C -1.077 174.994 176.300 -0.382 0.000 1.043 1221 M CA -0.583 54.567 55.300 -0.249 0.000 0.928 1221 M CB 2.527 35.043 32.600 -0.140 0.000 1.613 1221 M HN 0.500 nan 8.290 nan 0.000 0.450 1222 E N 1.579 121.610 120.200 -0.281 0.000 2.283 1222 E HA 0.446 4.796 4.350 0.000 0.000 0.278 1222 E C -0.590 175.919 176.600 -0.151 0.000 1.027 1222 E CA -0.243 56.012 56.400 -0.243 0.000 0.843 1222 E CB 2.087 31.684 29.700 -0.172 0.000 1.062 1222 E HN 0.486 nan 8.360 nan 0.000 0.401 1223 T N 2.091 116.569 114.554 -0.127 0.000 2.933 1223 T HA 0.242 4.592 4.350 0.000 0.000 0.305 1223 T C -1.704 173.004 174.700 0.013 0.000 1.092 1223 T CA -0.647 61.418 62.100 -0.058 0.000 1.008 1223 T CB 1.221 70.040 68.868 -0.082 0.000 1.102 1223 T HN 0.461 nan 8.240 nan 0.000 0.469 1224 H N 3.540 122.575 119.070 -0.058 0.000 2.894 1224 H HA 0.383 4.939 4.556 0.000 0.000 0.367 1224 H C -2.484 172.829 175.328 -0.025 0.000 1.144 1224 H CA -1.743 54.285 56.048 -0.034 0.000 1.180 1224 H CB 2.714 32.459 29.762 -0.028 0.000 1.758 1224 H HN 0.318 nan 8.280 nan 0.000 0.541 1225 P HA -0.091 nan 4.420 nan 0.000 0.216 1225 P C -0.678 176.737 177.300 0.192 0.000 1.150 1225 P CA 1.506 64.654 63.100 0.079 0.000 0.843 1225 P CB 0.400 32.085 31.700 -0.024 0.000 0.787 1226 E N -2.374 118.083 120.200 0.427 0.000 2.914 1226 E HA 0.157 4.507 4.350 0.000 0.000 0.246 1226 E C -2.225 174.334 176.600 -0.068 0.000 1.146 1226 E CA -1.629 54.862 56.400 0.150 0.000 0.803 1226 E CB 1.039 30.802 29.700 0.105 0.000 1.409 1226 E HN 0.071 nan 8.360 nan 0.000 0.392 1227 P HA -0.315 nan 4.420 nan 0.000 0.218 1227 P C 1.181 178.356 177.300 -0.209 0.000 1.152 1227 P CA 1.531 64.511 63.100 -0.201 0.000 0.857 1227 P CB 0.151 31.808 31.700 -0.073 0.000 0.787 1228 E N 0.202 120.329 120.200 -0.123 0.000 2.267 1228 E HA -0.192 4.158 4.350 0.000 0.000 0.197 1228 E C 1.180 177.711 176.600 -0.115 0.000 0.998 1228 E CA 1.141 57.485 56.400 -0.092 0.000 0.830 1228 E CB -0.634 29.035 29.700 -0.051 0.000 0.751 1228 E HN 0.299 nan 8.360 nan 0.000 0.491 1229 K N 0.473 120.772 120.400 -0.169 0.000 2.373 1229 K HA 0.314 4.634 4.320 0.000 0.000 0.202 1229 K C 0.258 176.715 176.600 -0.238 0.000 1.025 1229 K CA 0.040 56.238 56.287 -0.150 0.000 1.115 1229 K CB 1.015 33.475 32.500 -0.067 0.000 0.858 1229 K HN 0.117 nan 8.250 nan 0.000 0.525 1230 A N 0.998 123.576 122.820 -0.402 0.000 2.466 1230 A HA 0.108 4.429 4.320 0.000 0.000 0.238 1230 A C 0.930 178.404 177.584 -0.183 0.000 1.074 1230 A CA -0.007 51.799 52.037 -0.386 0.000 0.774 1230 A CB 0.156 18.924 19.000 -0.387 0.000 1.015 1230 A HN 0.285 nan 8.150 nan 0.000 0.498 1231 L N 0.810 121.936 121.223 -0.161 0.000 2.567 1231 L HA 0.131 4.471 4.340 0.000 0.000 0.225 1231 L C 0.621 177.504 176.870 0.022 0.000 1.119 1231 L CA 0.777 55.512 54.840 -0.175 0.000 0.871 1231 L CB -0.610 41.064 42.059 -0.642 0.000 1.036 1231 L HN 0.803 nan 8.230 nan 0.000 0.459 1232 S N -2.628 113.096 115.700 0.040 0.000 2.537 1232 S HA 0.296 4.766 4.470 0.000 0.000 0.270 1232 S C -0.563 174.069 174.600 0.053 0.000 1.142 1232 S CA -0.842 57.410 58.200 0.088 0.000 0.870 1232 S CB 1.968 65.261 63.200 0.156 0.000 1.112 1232 S HN 0.170 nan 8.310 nan 0.000 0.466 1233 D N 0.641 121.078 120.400 0.060 0.000 2.686 1233 D HA -0.187 4.453 4.640 0.000 0.000 0.235 1233 D C 1.141 177.443 176.300 0.005 0.000 1.160 1233 D CA 0.999 55.032 54.000 0.055 0.000 0.645 1233 D CB -1.193 39.664 40.800 0.095 0.000 1.039 1233 D HN 0.900 nan 8.370 nan 0.000 0.423 1234 A N -0.495 122.314 122.820 -0.018 0.000 2.121 1234 A HA -0.057 4.263 4.320 0.000 0.000 0.218 1234 A C 2.237 179.800 177.584 -0.036 0.000 1.154 1234 A CA 1.410 53.412 52.037 -0.059 0.000 0.679 1234 A CB 0.197 19.158 19.000 -0.066 0.000 0.795 1234 A HN 0.290 nan 8.150 nan 0.000 0.458 1235 S N -1.030 114.667 115.700 -0.005 0.000 2.503 1235 S HA -0.021 4.450 4.470 0.000 0.000 0.217 1235 S C 1.783 176.390 174.600 0.013 0.000 0.999 1235 S CA 1.176 59.380 58.200 0.007 0.000 0.914 1235 S CB 0.058 63.274 63.200 0.026 0.000 0.782 1235 S HN 0.881 nan 8.310 nan 0.000 0.520 1236 T N -1.082 113.477 114.554 0.009 0.000 2.969 1236 T HA 0.218 4.568 4.350 0.000 0.000 0.250 1236 T C 0.495 175.176 174.700 -0.030 0.000 1.021 1236 T CA -0.259 61.842 62.100 0.001 0.000 1.003 1236 T CB -0.134 68.739 68.868 0.008 0.000 1.040 1236 T HN 0.133 nan 8.240 nan 0.000 0.492 1237 Q N 1.459 121.238 119.800 -0.034 0.000 2.300 1237 Q HA 0.327 4.667 4.340 0.000 0.000 0.280 1237 Q C -0.709 175.273 176.000 -0.029 0.000 1.033 1237 Q CA -0.372 55.408 55.803 -0.039 0.000 0.903 1237 Q CB 1.005 29.733 28.738 -0.016 0.000 1.195 1237 Q HN 0.364 nan 8.270 nan 0.000 0.386 1238 L N 5.442 126.643 121.223 -0.037 0.000 2.331 1238 L HA 0.298 4.638 4.340 0.000 0.000 0.278 1238 L C -2.406 174.455 176.870 -0.015 0.000 1.106 1238 L CA -1.519 53.301 54.840 -0.034 0.000 0.824 1238 L CB 0.709 42.735 42.059 -0.055 0.000 1.142 1238 L HN 0.371 nan 8.230 nan 0.000 0.443 1239 P HA -0.030 nan 4.420 nan 0.000 0.268 1239 P C 0.356 177.652 177.300 -0.006 0.000 1.204 1239 P CA -0.143 62.961 63.100 0.007 0.000 0.768 1239 P CB 0.648 32.346 31.700 -0.002 0.000 0.842 1240 L N 4.386 125.611 121.223 0.003 0.000 2.187 1240 L HA -0.198 4.142 4.340 0.000 0.000 0.213 1240 L C 1.960 178.820 176.870 -0.018 0.000 1.100 1240 L CA 2.218 57.048 54.840 -0.016 0.000 0.765 1240 L CB -1.272 40.773 42.059 -0.023 0.000 0.904 1240 L HN 0.374 nan 8.230 nan 0.000 0.437 1241 S N -2.020 113.672 115.700 -0.013 0.000 2.447 1241 S HA -0.183 4.287 4.470 0.000 0.000 0.233 1241 S C 1.754 176.342 174.600 -0.019 0.000 1.006 1241 S CA 0.885 59.078 58.200 -0.013 0.000 0.957 1241 S CB -0.433 62.762 63.200 -0.009 0.000 0.773 1241 S HN 0.682 nan 8.310 nan 0.000 0.507 1242 Q N -0.190 119.590 119.800 -0.033 0.000 2.392 1242 Q HA 0.291 4.631 4.340 0.000 0.000 0.203 1242 Q C 1.733 177.688 176.000 -0.076 0.000 0.917 1242 Q CA 0.022 55.788 55.803 -0.062 0.000 0.939 1242 Q CB -0.125 28.563 28.738 -0.084 0.000 1.063 1242 Q HN 0.430 nan 8.270 nan 0.000 0.516 1243 L N 1.545 122.743 121.223 -0.043 0.000 2.012 1243 L HA -0.237 4.103 4.340 0.000 0.000 0.210 1243 L C 2.242 179.121 176.870 0.015 0.000 1.073 1243 L CA 2.063 56.888 54.840 -0.025 0.000 0.748 1243 L CB -0.408 41.652 42.059 0.001 0.000 0.891 1243 L HN 0.231 nan 8.230 nan 0.000 0.431 1244 E N -1.084 119.158 120.200 0.070 0.000 2.070 1244 E HA -0.224 4.126 4.350 0.000 0.000 0.197 1244 E C 2.087 178.764 176.600 0.128 0.000 1.004 1244 E CA 1.424 57.936 56.400 0.187 0.000 0.805 1244 E CB -0.590 29.212 29.700 0.169 0.000 0.744 1244 E HN 0.572 nan 8.360 nan 0.000 0.451 1245 G N 1.192 110.011 108.800 0.032 0.000 2.422 1245 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 1245 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 1245 G C 1.560 176.395 174.900 -0.108 0.000 1.146 1245 G CA 0.775 45.868 45.100 -0.011 0.000 0.769 1245 G HN 0.232 nan 8.290 nan 0.000 0.547 1246 I N 1.045 121.486 120.570 -0.215 0.000 2.179 1246 I HA -0.085 4.085 4.170 0.000 0.000 0.242 1246 I C 2.806 178.827 176.117 -0.159 0.000 1.088 1246 I CA 0.901 62.007 61.300 -0.322 0.000 1.357 1246 I CB -0.888 36.918 38.000 -0.324 0.000 1.051 1246 I HN 0.185 nan 8.210 nan 0.000 0.409 1247 I N 0.590 121.061 120.570 -0.164 0.000 2.226 1247 I HA -0.293 3.877 4.170 0.000 0.000 0.245 1247 I C 2.565 178.445 176.117 -0.394 0.000 1.100 1247 I CA 1.321 62.449 61.300 -0.288 0.000 1.374 1247 I CB -0.331 37.421 38.000 -0.414 0.000 1.057 1247 I HN 0.191 nan 8.210 nan 0.000 0.413 1248 E N 1.647 121.670 120.200 -0.295 0.000 2.085 1248 E HA -0.224 4.126 4.350 0.000 0.000 0.194 1248 E C 2.081 178.654 176.600 -0.046 0.000 0.994 1248 E CA 1.829 58.163 56.400 -0.111 0.000 0.801 1248 E CB -0.189 29.597 29.700 0.143 0.000 0.743 1248 E HN 0.415 nan 8.360 nan 0.000 0.453 1249 A N 1.146 123.969 122.820 0.004 0.000 1.902 1249 A HA -0.127 4.193 4.320 0.000 0.000 0.217 1249 A C 2.369 179.977 177.584 0.041 0.000 1.181 1249 A CA 1.770 53.864 52.037 0.095 0.000 0.623 1249 A CB -0.996 18.190 19.000 0.309 0.000 0.818 1249 A HN 0.526 nan 8.150 nan 0.000 0.443 1250 I N -2.654 117.909 120.570 -0.011 0.000 2.546 1250 I HA -0.114 4.056 4.170 0.000 0.000 0.255 1250 I C 2.101 178.086 176.117 -0.221 0.000 1.163 1250 I CA 1.007 62.259 61.300 -0.080 0.000 1.457 1250 I CB -0.521 37.441 38.000 -0.064 0.000 1.092 1250 I HN 0.180 nan 8.210 nan 0.000 0.434 1251 L N 1.153 122.231 121.223 -0.242 0.000 2.056 1251 L HA -0.127 4.213 4.340 0.000 0.000 0.207 1251 L C 2.710 179.495 176.870 -0.143 0.000 1.078 1251 L CA 1.504 56.193 54.840 -0.251 0.000 0.749 1251 L CB -0.569 41.371 42.059 -0.198 0.000 0.901 1251 L HN 0.264 nan 8.230 nan 0.000 0.433 1252 E N 0.354 120.505 120.200 -0.081 0.000 2.051 1252 E HA -0.214 4.136 4.350 0.000 0.000 0.192 1252 E C 2.272 178.839 176.600 -0.055 0.000 0.991 1252 E CA 1.286 57.660 56.400 -0.043 0.000 0.799 1252 E CB -0.092 29.604 29.700 -0.008 0.000 0.748 1252 E HN 0.472 nan 8.360 nan 0.000 0.449 1253 I N 0.740 121.277 120.570 -0.056 0.000 2.252 1253 I HA -0.242 3.928 4.170 0.000 0.000 0.245 1253 I C 2.737 178.817 176.117 -0.062 0.000 1.102 1253 I CA 0.898 62.168 61.300 -0.051 0.000 1.385 1253 I CB -0.241 37.734 38.000 -0.040 0.000 1.064 1253 I HN 0.036 nan 8.210 nan 0.000 0.414 1254 R N 1.215 121.656 120.500 -0.098 0.000 2.081 1254 R HA -0.252 4.088 4.340 0.000 0.000 0.235 1254 R C 2.215 178.443 176.300 -0.121 0.000 1.131 1254 R CA 1.931 57.981 56.100 -0.083 0.000 0.960 1254 R CB -0.139 30.018 30.300 -0.239 0.000 0.856 1254 R HN 0.204 nan 8.270 nan 0.000 0.436 1255 E N 0.218 120.347 120.200 -0.119 0.000 2.031 1255 E HA -0.163 4.187 4.350 0.000 0.000 0.193 1255 E C 1.835 178.357 176.600 -0.130 0.000 0.994 1255 E CA 1.613 57.946 56.400 -0.113 0.000 0.800 1255 E CB -0.479 29.175 29.700 -0.075 0.000 0.752 1255 E HN 0.195 nan 8.360 nan 0.000 0.447 1256 V N -0.005 119.854 119.914 -0.092 0.000 2.515 1256 V HA -0.121 3.999 4.120 0.000 0.000 0.250 1256 V C 2.002 178.063 176.094 -0.055 0.000 1.058 1256 V CA 2.063 64.325 62.300 -0.063 0.000 1.064 1256 V CB -0.401 31.406 31.823 -0.025 0.000 0.675 1256 V HN 0.443 nan 8.190 nan 0.000 0.461 1257 A N -0.167 122.590 122.820 -0.104 0.000 2.021 1257 A HA -0.055 4.265 4.320 0.000 0.000 0.216 1257 A C 2.467 179.755 177.584 -0.494 0.000 1.163 1257 A CA 1.478 53.455 52.037 -0.101 0.000 0.676 1257 A CB -0.676 18.303 19.000 -0.034 0.000 0.818 1257 A HN 0.812 nan 8.150 nan 0.000 0.453 1258 S N 1.957 117.209 115.700 -0.747 0.000 2.389 1258 S HA -0.355 4.115 4.470 0.000 0.000 0.231 1258 S C 1.869 176.039 174.600 -0.716 0.000 1.052 1258 S CA 1.953 59.500 58.200 -1.090 0.000 1.053 1258 S CB -0.748 62.168 63.200 -0.475 0.000 0.886 1258 S HN 0.790 nan 8.310 nan 0.000 0.456 1259 K N 0.228 120.299 120.400 -0.548 0.000 2.442 1259 K HA -0.077 4.243 4.320 0.000 0.000 0.198 1259 K C 1.112 177.350 176.600 -0.603 0.000 1.044 1259 K CA 1.345 57.297 56.287 -0.558 0.000 0.948 1259 K CB -0.531 31.569 32.500 -0.666 0.000 0.762 1259 K HN 0.623 nan 8.250 nan 0.000 0.472 1260 Y N 0.004 120.185 120.300 -0.198 0.000 2.458 1260 Y HA 0.199 4.749 4.550 0.000 0.000 0.256 1260 Y C 0.001 175.930 175.900 0.048 0.000 1.159 1260 Y CA -1.034 57.022 58.100 -0.073 0.000 1.261 1260 Y CB 0.117 38.537 38.460 -0.066 0.000 1.119 1260 Y HN -0.084 nan 8.280 nan 0.000 0.524 1261 Y N 2.267 122.611 120.300 0.074 0.000 2.717 1261 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 1261 Y C 0.528 176.448 175.900 0.033 0.000 1.217 1261 Y CA -0.728 57.400 58.100 0.047 0.000 1.506 1261 Y CB 0.415 38.889 38.460 0.024 0.000 1.268 1261 Y HN 0.094 nan 8.280 nan 0.000 0.561 1262 E N 1.525 121.838 120.200 0.188 0.000 2.373 1262 E HA 0.125 4.475 4.350 0.000 0.000 0.263 1262 E C -0.455 176.185 176.600 0.067 0.000 1.073 1262 E CA -0.142 56.318 56.400 0.100 0.000 0.894 1262 E CB 0.598 30.336 29.700 0.063 0.000 1.008 1262 E HN 0.392 nan 8.360 nan 0.000 0.420 1263 T N 2.920 117.501 114.554 0.045 0.000 2.771 1263 T HA 0.360 4.710 4.350 0.000 0.000 0.291 1263 T C 0.722 175.425 174.700 0.006 0.000 0.954 1263 T CA -0.604 61.512 62.100 0.027 0.000 1.045 1263 T CB -0.029 68.854 68.868 0.025 0.000 0.917 1263 T HN 0.358 nan 8.240 nan 0.000 0.484 1264 I N 0.000 120.563 120.570 -0.012 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 1264 I CB 0.000 37.959 38.000 -0.067 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494