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 1g9x_1_B DATA FIRST_RESID 1004 DATA SEQUENCE TMEILRTENI VKYFGEFKAL DGVSISVCKG DVTLIIGPNG SGKSTLINVI DATA SEQUENCE TGFLKADEGR VYFENKDITN KEPAELYHYG IVRTFQTPQP LKEMTVLENL DATA SEQUENCE LIGEINPGES PLNSLFYKKW IPKEEEMVEK AFKILEFLKL SHLYDRKAGE DATA SEQUENCE LSGGQMKLVE IGRALMTNPK MIVMDEPIAG VAPGLAHDIF NHVLELKAKG DATA SEQUENCE ITFLIIEHRL DIVLNYIDHL YVMFNGQIIA EGRGEEEIKN VLSDPKVVEI DATA SEQUENCE YIG 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 1004 T HA 0.000 nan 4.350 nan 0.000 0.228 1004 T C 0.000 174.686 174.700 -0.023 0.000 1.109 1004 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1004 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 1005 M N 0.262 119.848 119.600 -0.025 0.000 2.644 1005 M HA 0.793 5.273 4.480 0.000 0.000 0.316 1005 M C 0.093 176.378 176.300 -0.025 0.000 1.200 1005 M CA -0.938 54.344 55.300 -0.029 0.000 0.944 1005 M CB 1.492 34.070 32.600 -0.037 0.000 1.691 1005 M HN 0.663 nan 8.290 nan 0.000 0.471 1006 E N 2.119 122.308 120.200 -0.018 0.000 2.390 1006 E HA 0.095 4.445 4.350 0.000 0.000 0.261 1006 E C -0.688 175.887 176.600 -0.042 0.000 1.076 1006 E CA -0.087 56.314 56.400 0.001 0.000 0.905 1006 E CB 1.832 31.551 29.700 0.033 0.000 0.984 1006 E HN 1.024 nan 8.360 nan 0.000 0.427 1007 I N 2.081 122.623 120.570 -0.047 0.000 4.082 1007 I HA 0.154 4.325 4.170 0.000 0.000 0.337 1007 I C -0.415 175.606 176.117 -0.161 0.000 1.352 1007 I CA -0.169 61.022 61.300 -0.182 0.000 1.097 1007 I CB 0.413 38.293 38.000 -0.200 0.000 1.048 1007 I HN 0.416 nan 8.210 nan 0.000 0.393 1008 L N 2.574 123.822 121.223 0.041 0.000 2.628 1008 L HA 0.353 4.693 4.340 0.000 0.000 0.258 1008 L C -0.585 176.365 176.870 0.134 0.000 1.027 1008 L CA -0.378 54.564 54.840 0.169 0.000 0.910 1008 L CB 0.701 42.918 42.059 0.264 0.000 1.157 1008 L HN 0.161 nan 8.230 nan 0.000 0.452 1009 R N 1.663 122.240 120.500 0.128 0.000 2.471 1009 R HA 0.494 4.834 4.340 0.000 0.000 0.292 1009 R C -0.480 175.922 176.300 0.171 0.000 1.192 1009 R CA -0.094 56.071 56.100 0.108 0.000 1.257 1009 R CB 0.332 30.647 30.300 0.026 0.000 1.130 1009 R HN 0.570 nan 8.270 nan 0.000 0.558 1010 T N 0.115 114.742 114.554 0.123 0.000 2.834 1010 T HA 0.149 4.500 4.350 0.000 0.000 0.298 1010 T C -0.175 174.579 174.700 0.090 0.000 0.966 1010 T CA -0.525 61.638 62.100 0.105 0.000 1.141 1010 T CB 0.959 69.843 68.868 0.026 0.000 0.905 1010 T HN 0.655 nan 8.240 nan 0.000 0.535 1011 E N 2.954 123.233 120.200 0.131 0.000 2.179 1011 E HA 0.231 4.582 4.350 0.000 0.000 0.275 1011 E C 0.346 176.973 176.600 0.045 0.000 0.945 1011 E CA -0.806 55.654 56.400 0.100 0.000 0.792 1011 E CB 0.751 30.553 29.700 0.171 0.000 1.125 1011 E HN 0.799 nan 8.360 nan 0.000 0.397 1012 N N 2.802 121.513 118.700 0.018 0.000 2.712 1012 N HA -0.210 4.531 4.740 0.000 0.000 0.261 1012 N C -0.336 175.155 175.510 -0.031 0.000 0.950 1012 N CA -0.150 52.895 53.050 -0.009 0.000 0.821 1012 N CB -0.306 38.180 38.487 -0.001 0.000 0.919 1012 N HN 0.450 nan 8.380 nan 0.000 0.551 1013 I N 1.595 122.139 120.570 -0.043 0.000 2.741 1013 I HA -0.056 4.114 4.170 0.000 0.000 0.288 1013 I C 0.688 176.744 176.117 -0.102 0.000 1.192 1013 I CA 0.686 61.947 61.300 -0.064 0.000 1.426 1013 I CB 0.637 38.596 38.000 -0.068 0.000 1.367 1013 I HN -0.147 nan 8.210 nan 0.000 0.563 1014 V N 7.319 127.169 119.914 -0.107 0.000 2.540 1014 V HA 0.496 4.617 4.120 0.000 0.000 0.302 1014 V C -0.067 175.915 176.094 -0.187 0.000 1.035 1014 V CA -0.813 61.384 62.300 -0.172 0.000 0.873 1014 V CB 2.299 34.050 31.823 -0.119 0.000 0.992 1014 V HN 0.674 nan 8.190 nan 0.000 0.428 1015 K N 3.162 123.354 120.400 -0.347 0.000 2.443 1015 K HA 0.720 5.040 4.320 0.000 0.000 0.251 1015 K C -2.091 174.156 176.600 -0.589 0.000 0.972 1015 K CA -0.690 55.381 56.287 -0.359 0.000 0.833 1015 K CB 1.869 34.136 32.500 -0.388 0.000 1.317 1015 K HN 0.495 nan 8.250 nan 0.000 0.441 1016 Y N 1.587 121.623 120.300 -0.441 0.000 2.492 1016 Y HA 0.501 5.052 4.550 0.000 0.000 0.346 1016 Y C -1.030 174.680 175.900 -0.315 0.000 0.997 1016 Y CA -0.674 57.206 58.100 -0.366 0.000 1.025 1016 Y CB 1.666 40.033 38.460 -0.156 0.000 1.263 1016 Y HN 0.362 nan 8.280 nan 0.000 0.454 1017 F N 2.589 122.737 119.950 0.330 0.000 2.453 1017 F HA 0.542 5.070 4.527 0.000 0.000 0.358 1017 F C 0.828 176.787 175.800 0.265 0.000 1.129 1017 F CA -0.581 57.604 58.000 0.309 0.000 1.200 1017 F CB 0.850 40.108 39.000 0.431 0.000 1.431 1017 F HN 0.770 nan 8.300 nan 0.000 0.503 1018 G N 1.971 110.970 108.800 0.332 0.000 3.031 1018 G HA2 -0.267 3.693 3.960 0.000 0.000 0.289 1018 G HA3 -0.267 3.693 3.960 0.000 0.000 0.289 1018 G C 0.953 175.963 174.900 0.184 0.000 1.393 1018 G CA 0.262 45.484 45.100 0.204 0.000 1.010 1018 G HN 0.347 nan 8.290 nan 0.000 0.579 1019 E N 0.229 120.565 120.200 0.228 0.000 2.562 1019 E HA 0.292 4.642 4.350 0.000 0.000 0.214 1019 E C 0.398 177.219 176.600 0.367 0.000 0.979 1019 E CA -0.414 56.116 56.400 0.217 0.000 1.002 1019 E CB 0.633 30.412 29.700 0.131 0.000 1.048 1019 E HN 0.344 nan 8.360 nan 0.000 0.488 1020 F N 2.252 122.333 119.950 0.219 0.000 2.410 1020 F HA 0.221 4.748 4.527 0.000 0.000 0.334 1020 F C 0.345 176.165 175.800 0.033 0.000 1.134 1020 F CA -0.160 57.927 58.000 0.145 0.000 1.227 1020 F CB 0.711 39.825 39.000 0.191 0.000 1.194 1020 F HN -0.380 nan 8.300 nan 0.000 0.571 1021 K N 5.033 124.803 120.400 -1.049 0.000 2.484 1021 K HA 0.520 4.840 4.320 0.000 0.000 0.226 1021 K C 0.491 176.258 176.600 -1.388 0.000 1.031 1021 K CA -0.184 55.404 56.287 -1.164 0.000 1.026 1021 K CB 0.845 32.818 32.500 -0.877 0.000 1.412 1021 K HN 0.836 nan 8.250 nan 0.000 0.492 1022 A N 4.202 126.294 122.820 -1.213 0.000 1.834 1022 A HA -0.054 4.266 4.320 0.000 0.000 0.216 1022 A C 0.535 177.858 177.584 -0.436 0.000 1.203 1022 A CA 1.082 52.748 52.037 -0.617 0.000 0.621 1022 A CB -0.262 18.500 19.000 -0.396 0.000 0.841 1022 A HN 0.580 nan 8.150 nan 0.000 0.446 1023 L N -0.202 120.766 121.223 -0.424 0.000 2.296 1023 L HA 0.404 4.744 4.340 0.000 0.000 0.286 1023 L C -0.841 175.812 176.870 -0.362 0.000 1.023 1023 L CA -0.415 54.245 54.840 -0.299 0.000 0.812 1023 L CB 1.610 43.542 42.059 -0.212 0.000 1.223 1023 L HN 0.280 nan 8.230 nan 0.000 0.421 1024 D N 3.123 123.346 120.400 -0.295 0.000 2.795 1024 D HA 0.367 5.007 4.640 0.000 0.000 0.335 1024 D C 0.572 176.768 176.300 -0.172 0.000 1.262 1024 D CA -0.129 53.704 54.000 -0.278 0.000 0.885 1024 D CB 0.492 41.120 40.800 -0.286 0.000 1.047 1024 D HN 0.712 nan 8.370 nan 0.000 0.500 1025 G N 1.273 109.986 108.800 -0.144 0.000 2.520 1025 G HA2 -0.174 3.786 3.960 0.000 0.000 0.264 1025 G HA3 -0.174 3.786 3.960 0.000 0.000 0.264 1025 G C -0.019 174.837 174.900 -0.074 0.000 1.140 1025 G CA -0.097 44.949 45.100 -0.090 0.000 1.012 1025 G HN 0.417 nan 8.290 nan 0.000 0.511 1026 V N 0.793 120.655 119.914 -0.086 0.000 2.313 1026 V HA 0.447 4.567 4.120 0.000 0.000 0.252 1026 V C 0.923 176.969 176.094 -0.081 0.000 1.112 1026 V CA -0.061 62.185 62.300 -0.091 0.000 0.984 1026 V CB 0.953 32.708 31.823 -0.114 0.000 1.157 1026 V HN 0.511 nan 8.190 nan 0.000 0.493 1027 S N 6.584 122.255 115.700 -0.050 0.000 2.411 1027 S HA 0.649 5.120 4.470 0.000 0.000 0.294 1027 S C -0.049 174.526 174.600 -0.041 0.000 1.115 1027 S CA -0.357 57.831 58.200 -0.019 0.000 1.071 1027 S CB 0.358 63.570 63.200 0.021 0.000 0.967 1027 S HN 0.740 nan 8.310 nan 0.000 0.488 1028 I N 0.223 120.752 120.570 -0.068 0.000 2.545 1028 I HA 0.687 4.858 4.170 0.000 0.000 0.292 1028 I C -0.450 175.714 176.117 0.079 0.000 1.040 1028 I CA -0.561 60.678 61.300 -0.103 0.000 1.068 1028 I CB 2.281 40.032 38.000 -0.415 0.000 1.251 1028 I HN 0.368 nan 8.210 nan 0.000 0.424 1029 S N 5.107 120.952 115.700 0.241 0.000 2.516 1029 S HA 0.489 4.960 4.470 0.000 0.000 0.268 1029 S C -0.444 174.332 174.600 0.293 0.000 1.251 1029 S CA -0.419 57.910 58.200 0.216 0.000 1.153 1029 S CB 0.448 63.755 63.200 0.178 0.000 1.009 1029 S HN 0.478 nan 8.310 nan 0.000 0.479 1030 V N 4.649 124.700 119.914 0.228 0.000 2.649 1030 V HA 0.452 4.572 4.120 0.000 0.000 0.292 1030 V C 0.676 176.874 176.094 0.174 0.000 1.055 1030 V CA -0.489 61.960 62.300 0.248 0.000 1.023 1030 V CB 0.709 32.655 31.823 0.204 0.000 0.992 1030 V HN 1.002 nan 8.190 nan 0.000 0.480 1031 C N 2.934 122.342 119.300 0.181 0.000 3.044 1031 C HA 0.697 5.158 4.460 0.000 0.000 0.315 1031 C C -0.171 174.893 174.990 0.124 0.000 1.320 1031 C CA -1.693 57.392 59.018 0.111 0.000 1.582 1031 C CB 1.228 29.014 27.740 0.077 0.000 2.039 1031 C HN 0.849 nan 8.230 nan 0.000 0.466 1032 K N 0.848 121.256 120.400 0.013 0.000 2.286 1032 K HA 0.432 4.752 4.320 0.000 0.000 0.256 1032 K C 0.898 177.523 176.600 0.041 0.000 0.999 1032 K CA 0.943 57.238 56.287 0.013 0.000 0.908 1032 K CB -0.168 32.323 32.500 -0.015 0.000 0.981 1032 K HN 1.628 nan 8.250 nan 0.000 0.500 1033 G N 2.221 111.053 108.800 0.053 0.000 2.193 1033 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 1033 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 1033 G C -0.836 174.124 174.900 0.100 0.000 0.628 1033 G CA 0.452 45.599 45.100 0.078 0.000 1.056 1033 G HN 0.681 nan 8.290 nan 0.000 0.328 1034 D N -0.571 119.915 120.400 0.144 0.000 2.738 1034 D HA 0.249 4.890 4.640 0.000 0.000 0.229 1034 D C -0.190 176.246 176.300 0.227 0.000 1.200 1034 D CA -0.419 53.678 54.000 0.162 0.000 0.746 1034 D CB 1.272 42.151 40.800 0.132 0.000 1.597 1034 D HN 0.453 nan 8.370 nan 0.000 0.471 1035 V N 2.403 122.467 119.914 0.249 0.000 2.276 1035 V HA 0.307 4.427 4.120 0.000 0.000 0.249 1035 V C 0.495 176.761 176.094 0.287 0.000 1.160 1035 V CA -0.254 62.228 62.300 0.304 0.000 1.042 1035 V CB 0.258 32.291 31.823 0.350 0.000 1.224 1035 V HN 0.542 nan 8.190 nan 0.000 0.496 1036 T N 6.274 120.998 114.554 0.283 0.000 2.814 1036 T HA 0.503 4.853 4.350 0.000 0.000 0.297 1036 T C -0.255 174.594 174.700 0.249 0.000 0.956 1036 T CA 0.194 62.458 62.100 0.272 0.000 1.123 1036 T CB 1.066 70.111 68.868 0.294 0.000 0.902 1036 T HN 0.420 nan 8.240 nan 0.000 0.528 1037 L N 4.399 125.755 121.223 0.221 0.000 2.286 1037 L HA 0.817 5.157 4.340 0.000 0.000 0.265 1037 L C -1.333 175.661 176.870 0.207 0.000 1.012 1037 L CA -0.834 54.132 54.840 0.211 0.000 0.818 1037 L CB 1.547 43.730 42.059 0.206 0.000 1.337 1037 L HN 0.613 nan 8.230 nan 0.000 0.438 1038 I N 2.887 123.564 120.570 0.178 0.000 2.644 1038 I HA 0.477 4.647 4.170 0.000 0.000 0.291 1038 I C -0.886 175.320 176.117 0.149 0.000 1.180 1038 I CA -0.513 60.889 61.300 0.171 0.000 1.040 1038 I CB 1.922 39.984 38.000 0.104 0.000 1.255 1038 I HN 0.617 nan 8.210 nan 0.000 0.422 1039 I N 1.664 122.328 120.570 0.157 0.000 3.239 1039 I HA 1.116 5.286 4.170 0.000 0.000 0.314 1039 I C -0.190 176.020 176.117 0.155 0.000 1.126 1039 I CA -0.645 60.757 61.300 0.170 0.000 0.973 1039 I CB 2.601 40.719 38.000 0.198 0.000 1.252 1039 I HN 0.685 nan 8.210 nan 0.000 0.463 1040 G N 1.161 110.054 108.800 0.155 0.000 2.358 1040 G HA2 0.378 4.338 3.960 0.000 0.000 0.301 1040 G HA3 0.378 4.338 3.960 0.000 0.000 0.301 1040 G C -3.412 171.398 174.900 -0.150 0.000 1.539 1040 G CA -0.786 44.323 45.100 0.015 0.000 0.893 1040 G HN 0.566 nan 8.290 nan 0.000 0.636 1041 P HA 0.058 nan 4.420 nan 0.000 0.270 1041 P C -0.110 177.081 177.300 -0.181 0.000 1.227 1041 P CA -0.090 62.730 63.100 -0.467 0.000 0.788 1041 P CB 0.628 32.030 31.700 -0.497 0.000 0.926 1042 N N 0.134 118.693 118.700 -0.236 0.000 2.452 1042 N HA 0.294 5.034 4.740 0.000 0.000 0.266 1042 N C 1.143 176.617 175.510 -0.061 0.000 1.209 1042 N CA 0.727 53.651 53.050 -0.209 0.000 0.929 1042 N CB -0.142 38.173 38.487 -0.287 0.000 1.063 1042 N HN 0.762 nan 8.380 nan 0.000 0.472 1043 G N 0.851 109.640 108.800 -0.018 0.000 2.184 1043 G HA2 -0.279 3.681 3.960 0.000 0.000 0.206 1043 G HA3 -0.279 3.681 3.960 0.000 0.000 0.206 1043 G C 0.522 175.480 174.900 0.096 0.000 0.995 1043 G CA 0.091 45.215 45.100 0.039 0.000 0.651 1043 G HN 0.611 nan 8.290 nan 0.000 0.511 1044 S N 0.385 116.136 115.700 0.085 0.000 2.840 1044 S HA 0.465 4.935 4.470 0.000 0.000 0.235 1044 S C 1.527 176.163 174.600 0.060 0.000 0.968 1044 S CA 0.821 59.078 58.200 0.096 0.000 1.026 1044 S CB -0.011 63.293 63.200 0.174 0.000 0.788 1044 S HN 2.218 nan 8.310 nan 0.000 0.487 1045 G N 1.374 110.229 108.800 0.091 0.000 2.374 1045 G HA2 -0.247 3.713 3.960 0.000 0.000 0.289 1045 G HA3 -0.247 3.713 3.960 0.000 0.000 0.289 1045 G C 0.315 175.242 174.900 0.045 0.000 1.004 1045 G CA 0.472 45.617 45.100 0.076 0.000 1.292 1045 G HN 0.577 nan 8.290 nan 0.000 0.502 1046 K N -0.429 120.009 120.400 0.063 0.000 2.412 1046 K HA 0.148 4.468 4.320 0.000 0.000 0.201 1046 K C 2.477 179.109 176.600 0.054 0.000 1.275 1046 K CA 0.538 56.852 56.287 0.044 0.000 0.910 1046 K CB 0.046 32.573 32.500 0.045 0.000 1.346 1046 K HN 0.231 nan 8.250 nan 0.000 0.490 1047 S N 1.262 117.004 115.700 0.070 0.000 2.442 1047 S HA -0.092 4.378 4.470 0.000 0.000 0.236 1047 S C 1.764 176.428 174.600 0.106 0.000 1.007 1047 S CA 1.504 59.750 58.200 0.077 0.000 0.965 1047 S CB -0.218 63.022 63.200 0.066 0.000 0.773 1047 S HN 0.291 nan 8.310 nan 0.000 0.504 1048 T N 2.597 117.233 114.554 0.136 0.000 2.737 1048 T HA -0.003 4.347 4.350 0.000 0.000 0.265 1048 T C 1.755 176.500 174.700 0.075 0.000 1.038 1048 T CA 0.909 63.104 62.100 0.159 0.000 1.144 1048 T CB -0.442 68.529 68.868 0.172 0.000 0.866 1048 T HN 0.232 nan 8.240 nan 0.000 0.434 1049 L N 1.069 122.312 121.223 0.033 0.000 2.127 1049 L HA -0.058 4.282 4.340 0.000 0.000 0.211 1049 L C 1.963 178.839 176.870 0.010 0.000 1.089 1049 L CA 1.492 56.330 54.840 -0.005 0.000 0.757 1049 L CB -0.638 41.404 42.059 -0.028 0.000 0.899 1049 L HN 0.184 nan 8.230 nan 0.000 0.434 1050 I N -0.288 120.305 120.570 0.037 0.000 2.162 1050 I HA -0.207 3.964 4.170 0.000 0.000 0.238 1050 I C 2.139 178.299 176.117 0.071 0.000 1.076 1050 I CA 1.083 62.410 61.300 0.044 0.000 1.353 1050 I CB -1.455 36.578 38.000 0.056 0.000 1.063 1050 I HN 0.361 nan 8.210 nan 0.000 0.408 1051 N N 1.085 119.861 118.700 0.126 0.000 2.104 1051 N HA -0.132 4.609 4.740 0.000 0.000 0.190 1051 N C 2.046 177.628 175.510 0.121 0.000 1.024 1051 N CA 0.994 54.166 53.050 0.204 0.000 0.853 1051 N CB -0.721 37.908 38.487 0.238 0.000 1.008 1051 N HN 0.144 nan 8.380 nan 0.000 0.424 1052 V N 2.201 122.159 119.914 0.073 0.000 2.252 1052 V HA -0.220 3.900 4.120 0.000 0.000 0.249 1052 V C 2.344 178.424 176.094 -0.023 0.000 1.056 1052 V CA 1.423 63.737 62.300 0.022 0.000 1.022 1052 V CB -0.424 31.395 31.823 -0.005 0.000 0.641 1052 V HN 0.223 nan 8.190 nan 0.000 0.445 1053 I N 0.639 121.188 120.570 -0.034 0.000 2.142 1053 I HA -0.175 3.996 4.170 0.000 0.000 0.240 1053 I C 2.061 178.106 176.117 -0.120 0.000 1.078 1053 I CA 1.974 63.231 61.300 -0.071 0.000 1.343 1053 I CB -0.678 37.288 38.000 -0.056 0.000 1.046 1053 I HN 0.473 nan 8.210 nan 0.000 0.405 1054 T N -1.165 113.316 114.554 -0.123 0.000 3.473 1054 T HA 0.355 4.706 4.350 0.000 0.000 0.247 1054 T C 1.320 175.807 174.700 -0.354 0.000 1.010 1054 T CA 0.218 62.188 62.100 -0.217 0.000 0.940 1054 T CB -0.204 68.549 68.868 -0.192 0.000 1.068 1054 T HN 0.629 nan 8.240 nan 0.000 0.604 1055 G N 0.879 109.534 108.800 -0.241 0.000 2.189 1055 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 1055 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 1055 G C 0.420 175.210 174.900 -0.183 0.000 0.975 1055 G CA 0.341 45.298 45.100 -0.238 0.000 0.644 1055 G HN 0.560 nan 8.290 nan 0.000 0.537 1056 F N 0.006 119.984 119.950 0.046 0.000 2.615 1056 F HA 0.496 5.024 4.527 0.000 0.000 0.297 1056 F C 1.584 177.421 175.800 0.062 0.000 1.124 1056 F CA 0.385 58.423 58.000 0.064 0.000 1.451 1056 F CB 0.097 39.147 39.000 0.083 0.000 1.103 1056 F HN 0.155 nan 8.300 nan 0.000 0.569 1057 L N -0.422 120.919 121.223 0.196 0.000 2.327 1057 L HA 0.450 4.791 4.340 0.000 0.000 0.258 1057 L C -0.422 176.492 176.870 0.073 0.000 1.024 1057 L CA -1.160 53.766 54.840 0.144 0.000 0.825 1057 L CB 2.076 44.225 42.059 0.149 0.000 1.386 1057 L HN -0.421 nan 8.230 nan 0.000 0.417 1058 K N 1.391 121.827 120.400 0.059 0.000 2.274 1058 K HA 0.518 4.838 4.320 0.000 0.000 0.262 1058 K C -0.635 175.968 176.600 0.005 0.000 0.961 1058 K CA -0.521 55.781 56.287 0.024 0.000 0.833 1058 K CB 2.014 34.531 32.500 0.028 0.000 1.102 1058 K HN 0.644 nan 8.250 nan 0.000 0.436 1059 A N 3.492 126.302 122.820 -0.016 0.000 2.545 1059 A HA 0.045 4.365 4.320 0.000 0.000 0.297 1059 A C 0.567 178.142 177.584 -0.016 0.000 1.340 1059 A CA -0.106 51.913 52.037 -0.030 0.000 1.016 1059 A CB -0.290 18.683 19.000 -0.045 0.000 1.122 1059 A HN 0.585 nan 8.150 nan 0.000 0.537 1060 D N 0.926 121.326 120.400 -0.001 0.000 2.315 1060 D HA -0.094 4.546 4.640 0.000 0.000 0.211 1060 D C 0.631 176.946 176.300 0.025 0.000 0.977 1060 D CA 1.821 55.840 54.000 0.031 0.000 0.894 1060 D CB 0.303 41.171 40.800 0.113 0.000 0.910 1060 D HN 0.864 nan 8.370 nan 0.000 0.490 1061 E N -1.878 118.325 120.200 0.004 0.000 2.431 1061 E HA 0.440 4.790 4.350 0.000 0.000 0.287 1061 E C -0.717 175.872 176.600 -0.019 0.000 1.032 1061 E CA -0.219 56.180 56.400 -0.001 0.000 0.839 1061 E CB 1.173 30.885 29.700 0.020 0.000 1.218 1061 E HN 0.065 nan 8.360 nan 0.000 0.424 1062 G N 2.236 111.025 108.800 -0.017 0.000 2.612 1062 G HA2 0.004 3.965 3.960 0.000 0.000 0.686 1062 G HA3 0.004 3.965 3.960 0.000 0.000 0.686 1062 G C -1.377 173.499 174.900 -0.040 0.000 1.274 1062 G CA -0.740 44.350 45.100 -0.017 0.000 0.849 1062 G HN 0.393 nan 8.290 nan 0.000 0.595 1063 R N -1.396 119.085 120.500 -0.031 0.000 2.892 1063 R HA 0.842 5.182 4.340 0.000 0.000 0.265 1063 R C -0.715 175.517 176.300 -0.115 0.000 1.025 1063 R CA -0.856 55.160 56.100 -0.140 0.000 0.982 1063 R CB 1.845 32.005 30.300 -0.232 0.000 1.185 1063 R HN 0.892 nan 8.270 nan 0.000 0.484 1064 V N 2.553 122.308 119.914 -0.266 0.000 2.567 1064 V HA 0.408 4.528 4.120 0.000 0.000 0.298 1064 V C -1.401 174.572 176.094 -0.203 0.000 1.047 1064 V CA -0.812 61.424 62.300 -0.107 0.000 0.880 1064 V CB 1.520 33.291 31.823 -0.086 0.000 1.009 1064 V HN 0.597 nan 8.190 nan 0.000 0.429 1065 Y N 4.203 124.509 120.300 0.010 0.000 2.409 1065 Y HA 0.706 5.257 4.550 0.000 0.000 0.339 1065 Y C -0.574 175.378 175.900 0.086 0.000 1.033 1065 Y CA -0.959 57.153 58.100 0.021 0.000 1.094 1065 Y CB 2.235 40.700 38.460 0.009 0.000 1.210 1065 Y HN 0.607 nan 8.280 nan 0.000 0.456 1066 F N 2.964 122.936 119.950 0.037 0.000 2.716 1066 F HA 0.367 4.895 4.527 0.000 0.000 0.354 1066 F C -0.048 175.775 175.800 0.038 0.000 1.168 1066 F CA -0.870 57.124 58.000 -0.009 0.000 1.045 1066 F CB 0.640 39.564 39.000 -0.127 0.000 1.311 1066 F HN 0.794 nan 8.300 nan 0.000 0.477 1067 E N 4.386 124.368 120.200 -0.364 0.000 2.957 1067 E HA -0.346 4.004 4.350 0.000 0.000 0.287 1067 E C 0.577 177.148 176.600 -0.049 0.000 0.976 1067 E CA 0.827 57.068 56.400 -0.265 0.000 0.907 1067 E CB -1.136 28.390 29.700 -0.290 0.000 1.456 1067 E HN 0.996 nan 8.360 nan 0.000 0.421 1068 N N -1.613 117.099 118.700 0.019 0.000 2.723 1068 N HA -0.206 4.534 4.740 0.000 0.000 0.203 1068 N C -0.089 175.527 175.510 0.177 0.000 1.197 1068 N CA 1.907 55.010 53.050 0.088 0.000 1.848 1068 N CB -0.965 37.542 38.487 0.033 0.000 0.911 1068 N HN 0.197 nan 8.380 nan 0.000 0.520 1069 K N 2.981 123.474 120.400 0.155 0.000 3.271 1069 K HA 0.021 4.341 4.320 0.000 0.000 0.281 1069 K C -0.339 176.323 176.600 0.103 0.000 1.000 1069 K CA 0.085 56.481 56.287 0.181 0.000 1.087 1069 K CB -0.559 32.131 32.500 0.316 0.000 1.214 1069 K HN 0.179 nan 8.250 nan 0.000 0.313 1070 D N 1.732 122.189 120.400 0.095 0.000 7.547 1070 D HA -0.212 4.429 4.640 0.000 0.000 0.125 1070 D C 0.375 176.576 176.300 -0.166 0.000 1.148 1070 D CA 0.643 54.581 54.000 -0.104 0.000 0.811 1070 D CB 0.193 40.910 40.800 -0.138 0.000 1.599 1070 D HN 0.595 nan 8.370 nan 0.000 0.920 1071 I N 0.223 120.655 120.570 -0.229 0.000 3.974 1071 I HA 0.166 4.336 4.170 0.000 0.000 0.334 1071 I C 0.199 176.184 176.117 -0.220 0.000 1.437 1071 I CA -0.652 60.474 61.300 -0.289 0.000 1.113 1071 I CB 0.210 37.940 38.000 -0.450 0.000 1.063 1071 I HN 0.018 nan 8.210 nan 0.000 0.400 1072 T N 2.432 116.851 114.554 -0.224 0.000 2.946 1072 T HA 0.001 4.352 4.350 0.000 0.000 0.312 1072 T C 0.752 175.376 174.700 -0.125 0.000 1.066 1072 T CA 0.351 62.342 62.100 -0.182 0.000 1.138 1072 T CB 0.020 68.758 68.868 -0.217 0.000 1.014 1072 T HN 0.533 nan 8.240 nan 0.000 0.544 1073 N N 0.488 119.130 118.700 -0.096 0.000 2.681 1073 N HA -0.167 4.573 4.740 0.000 0.000 0.250 1073 N C -0.114 175.364 175.510 -0.053 0.000 1.133 1073 N CA 1.067 54.079 53.050 -0.063 0.000 0.732 1073 N CB -0.820 37.638 38.487 -0.048 0.000 1.107 1073 N HN 0.674 nan 8.380 nan 0.000 0.559 1074 K N 0.701 121.059 120.400 -0.071 0.000 2.098 1074 K HA 0.233 4.553 4.320 0.000 0.000 0.244 1074 K C 0.872 177.441 176.600 -0.051 0.000 1.014 1074 K CA -0.632 55.627 56.287 -0.047 0.000 0.917 1074 K CB 0.915 33.386 32.500 -0.048 0.000 1.072 1074 K HN 0.003 nan 8.250 nan 0.000 0.477 1075 E N 1.581 121.767 120.200 -0.023 0.000 2.405 1075 E HA 0.038 4.388 4.350 0.000 0.000 0.253 1075 E C -1.726 174.813 176.600 -0.100 0.000 1.257 1075 E CA -1.681 54.697 56.400 -0.037 0.000 0.960 1075 E CB -0.058 29.647 29.700 0.008 0.000 1.077 1075 E HN 0.380 nan 8.360 nan 0.000 0.512 1076 P HA -0.012 nan 4.420 nan 0.000 0.214 1076 P C 0.491 177.735 177.300 -0.093 0.000 1.163 1076 P CA 1.001 63.928 63.100 -0.288 0.000 0.881 1076 P CB 0.067 31.391 31.700 -0.628 0.000 0.775 1077 A N -0.261 122.530 122.820 -0.049 0.000 2.233 1077 A HA 0.002 4.322 4.320 0.000 0.000 0.230 1077 A C 1.760 179.371 177.584 0.044 0.000 1.347 1077 A CA 0.516 52.515 52.037 -0.063 0.000 1.087 1077 A CB -1.354 17.564 19.000 -0.137 0.000 0.871 1077 A HN 0.290 nan 8.150 nan 0.000 0.519 1078 E N -1.164 119.105 120.200 0.115 0.000 2.564 1078 E HA 0.180 4.530 4.350 0.000 0.000 0.203 1078 E C 1.328 178.120 176.600 0.321 0.000 0.867 1078 E CA -0.133 56.429 56.400 0.269 0.000 1.250 1078 E CB 0.097 29.890 29.700 0.155 0.000 1.215 1078 E HN 0.496 nan 8.360 nan 0.000 0.566 1079 L N 1.305 122.618 121.223 0.150 0.000 2.362 1079 L HA -0.081 4.259 4.340 0.000 0.000 0.219 1079 L C 2.184 179.110 176.870 0.092 0.000 1.134 1079 L CA 0.720 55.624 54.840 0.108 0.000 0.807 1079 L CB -0.338 41.658 42.059 -0.105 0.000 0.927 1079 L HN 0.325 nan 8.230 nan 0.000 0.447 1080 Y N 0.480 120.721 120.300 -0.098 0.000 2.384 1080 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 1080 Y C 2.177 177.928 175.900 -0.249 0.000 1.152 1080 Y CA 1.776 59.754 58.100 -0.204 0.000 1.258 1080 Y CB -0.323 37.961 38.460 -0.294 0.000 0.979 1080 Y HN 0.294 nan 8.280 nan 0.000 0.549 1081 H N -2.990 116.054 119.070 -0.043 0.000 2.525 1081 H HA 0.046 4.602 4.556 0.000 0.000 0.275 1081 H C 0.758 175.967 175.328 -0.198 0.000 0.984 1081 H CA 1.063 56.999 56.048 -0.187 0.000 1.264 1081 H CB -0.174 29.504 29.762 -0.141 0.000 1.432 1081 H HN 0.343 nan 8.280 nan 0.000 0.549 1082 Y N -0.052 120.247 120.300 -0.000 0.000 2.502 1082 Y HA 0.152 4.702 4.550 0.001 0.000 0.295 1082 Y C 1.705 177.615 175.900 0.018 0.000 1.193 1082 Y CA 0.454 58.576 58.100 0.037 0.000 1.295 1082 Y CB 0.319 38.760 38.460 -0.032 0.000 1.059 1082 Y HN 0.378 nan 8.280 nan 0.000 0.514 1083 G N -0.038 108.765 108.800 0.004 0.000 2.176 1083 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 1083 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 1083 G C 0.126 174.967 174.900 -0.097 0.000 0.979 1083 G CA -0.060 45.019 45.100 -0.035 0.000 0.641 1083 G HN 0.158 nan 8.290 nan 0.000 0.530 1084 I N 1.469 121.929 120.570 -0.183 0.000 2.494 1084 I HA 0.424 4.594 4.170 0.000 0.000 0.289 1084 I C 0.764 176.797 176.117 -0.140 0.000 1.106 1084 I CA 0.122 61.264 61.300 -0.263 0.000 1.369 1084 I CB 0.379 38.151 38.000 -0.381 0.000 1.410 1084 I HN -0.006 nan 8.210 nan 0.000 0.523 1085 V N 8.006 127.845 119.914 -0.124 0.000 3.126 1085 V HA 0.694 4.814 4.120 0.000 0.000 0.314 1085 V C -0.462 175.547 176.094 -0.142 0.000 1.138 1085 V CA -0.820 61.437 62.300 -0.072 0.000 1.034 1085 V CB 3.221 35.027 31.823 -0.028 0.000 1.075 1085 V HN 0.907 nan 8.190 nan 0.000 0.442 1086 R N 0.913 121.275 120.500 -0.231 0.000 2.584 1086 R HA 0.454 4.794 4.340 0.000 0.000 0.276 1086 R C -0.999 174.983 176.300 -0.529 0.000 1.046 1086 R CA -0.073 55.798 56.100 -0.381 0.000 0.906 1086 R CB 1.937 31.951 30.300 -0.477 0.000 1.215 1086 R HN 0.857 nan 8.270 nan 0.000 0.449 1087 T N 1.904 116.288 114.554 -0.283 0.000 2.775 1087 T HA 0.255 4.605 4.350 0.000 0.000 0.281 1087 T C -0.122 174.465 174.700 -0.188 0.000 0.908 1087 T CA -0.187 61.816 62.100 -0.161 0.000 1.123 1087 T CB -0.548 68.296 68.868 -0.041 0.000 0.879 1087 T HN 0.262 nan 8.240 nan 0.000 0.547 1088 F N 2.068 122.050 119.950 0.053 0.000 2.399 1088 F HA 0.318 4.845 4.527 0.000 0.000 0.342 1088 F C 1.099 176.905 175.800 0.011 0.000 1.106 1088 F CA -0.989 57.033 58.000 0.037 0.000 1.196 1088 F CB 1.151 40.173 39.000 0.037 0.000 1.163 1088 F HN 0.535 nan 8.300 nan 0.000 0.547 1089 Q N 1.396 121.315 119.800 0.197 0.000 2.288 1089 Q HA 0.165 4.505 4.340 0.000 0.000 0.254 1089 Q C -0.558 175.486 176.000 0.073 0.000 0.932 1089 Q CA -0.527 55.334 55.803 0.097 0.000 0.902 1089 Q CB 1.038 29.811 28.738 0.059 0.000 1.203 1089 Q HN 0.633 nan 8.270 nan 0.000 0.415 1090 T N 7.220 121.798 114.554 0.041 0.000 2.754 1090 T HA 0.159 4.509 4.350 0.000 0.000 0.282 1090 T C -2.233 172.463 174.700 -0.006 0.000 0.923 1090 T CA -0.872 61.235 62.100 0.011 0.000 1.164 1090 T CB 0.254 69.123 68.868 0.002 0.000 0.873 1090 T HN 0.519 nan 8.240 nan 0.000 0.537 1091 P HA 0.165 nan 4.420 nan 0.000 0.274 1091 P C 1.222 178.502 177.300 -0.032 0.000 1.260 1091 P CA -0.571 62.510 63.100 -0.031 0.000 0.793 1091 P CB 0.580 32.246 31.700 -0.057 0.000 1.048 1092 Q N 0.556 120.344 119.800 -0.020 0.000 2.124 1092 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 1092 Q C -0.618 175.364 176.000 -0.029 0.000 0.977 1092 Q CA 2.182 57.977 55.803 -0.015 0.000 0.850 1092 Q CB -1.952 26.788 28.738 0.002 0.000 0.901 1092 Q HN 0.516 nan 8.270 nan 0.000 0.429 1093 P HA -0.111 nan 4.420 nan 0.000 0.216 1093 P C 1.344 178.586 177.300 -0.096 0.000 1.153 1093 P CA 0.760 63.803 63.100 -0.095 0.000 0.844 1093 P CB 0.009 31.574 31.700 -0.226 0.000 0.787 1094 L N -0.221 120.941 121.223 -0.102 0.000 2.549 1094 L HA -0.045 4.295 4.340 0.000 0.000 0.229 1094 L C 2.064 178.904 176.870 -0.049 0.000 1.158 1094 L CA 1.428 56.220 54.840 -0.079 0.000 0.842 1094 L CB -1.004 41.011 42.059 -0.074 0.000 0.952 1094 L HN 0.065 nan 8.230 nan 0.000 0.452 1095 K N -0.510 119.866 120.400 -0.041 0.000 2.365 1095 K HA -0.062 4.258 4.320 0.000 0.000 0.197 1095 K C 1.373 177.957 176.600 -0.026 0.000 1.042 1095 K CA 0.321 56.591 56.287 -0.028 0.000 0.987 1095 K CB 0.471 32.958 32.500 -0.021 0.000 0.779 1095 K HN 0.139 nan 8.250 nan 0.000 0.484 1096 E N 0.186 120.369 120.200 -0.029 0.000 2.476 1096 E HA 0.166 4.516 4.350 0.000 0.000 0.199 1096 E C 0.268 176.854 176.600 -0.022 0.000 1.021 1096 E CA 0.024 56.411 56.400 -0.022 0.000 0.907 1096 E CB 0.388 30.078 29.700 -0.016 0.000 0.974 1096 E HN 0.219 nan 8.360 nan 0.000 0.489 1097 M N 0.960 120.543 119.600 -0.029 0.000 2.274 1097 M HA 0.099 4.579 4.480 0.000 0.000 0.344 1097 M C 0.995 177.282 176.300 -0.021 0.000 1.161 1097 M CA -0.274 55.012 55.300 -0.024 0.000 1.126 1097 M CB 1.162 33.742 32.600 -0.033 0.000 1.522 1097 M HN -0.108 nan 8.290 nan 0.000 0.461 1098 T N -0.736 113.810 114.554 -0.012 0.000 2.652 1098 T HA 0.116 4.466 4.350 0.000 0.000 0.319 1098 T C 1.100 175.791 174.700 -0.016 0.000 1.029 1098 T CA -0.807 61.284 62.100 -0.015 0.000 0.990 1098 T CB 0.438 69.308 68.868 0.003 0.000 1.098 1098 T HN 0.432 nan 8.240 nan 0.000 0.520 1099 V N 0.360 120.264 119.914 -0.016 0.000 2.283 1099 V HA -0.013 4.107 4.120 0.000 0.000 0.243 1099 V C 2.670 178.752 176.094 -0.020 0.000 1.039 1099 V CA 1.378 63.667 62.300 -0.019 0.000 1.016 1099 V CB -0.896 30.916 31.823 -0.019 0.000 0.650 1099 V HN 0.764 nan 8.190 nan 0.000 0.449 1100 L N -0.331 120.891 121.223 -0.002 0.000 2.046 1100 L HA -0.199 4.142 4.340 0.000 0.000 0.208 1100 L C 2.607 179.455 176.870 -0.037 0.000 1.077 1100 L CA 1.706 56.510 54.840 -0.061 0.000 0.747 1100 L CB -0.274 41.753 42.059 -0.053 0.000 0.896 1100 L HN 0.415 nan 8.230 nan 0.000 0.432 1101 E N -0.526 119.671 120.200 -0.004 0.000 2.153 1101 E HA -0.225 4.125 4.350 0.000 0.000 0.194 1101 E C 1.457 178.049 176.600 -0.015 0.000 0.988 1101 E CA 0.663 57.062 56.400 -0.002 0.000 0.811 1101 E CB -0.080 29.625 29.700 0.008 0.000 0.746 1101 E HN 0.435 nan 8.360 nan 0.000 0.466 1102 N N 0.283 118.971 118.700 -0.020 0.000 2.521 1102 N HA -0.031 4.709 4.740 0.000 0.000 0.188 1102 N C 1.211 176.713 175.510 -0.013 0.000 1.146 1102 N CA 0.357 53.395 53.050 -0.020 0.000 0.893 1102 N CB 0.327 38.802 38.487 -0.020 0.000 0.975 1102 N HN 0.213 nan 8.380 nan 0.000 0.451 1103 L N -0.580 120.631 121.223 -0.020 0.000 2.433 1103 L HA 0.155 4.496 4.340 0.000 0.000 0.200 1103 L C 1.936 178.801 176.870 -0.008 0.000 1.059 1103 L CA 0.176 55.007 54.840 -0.015 0.000 0.835 1103 L CB -0.089 41.945 42.059 -0.041 0.000 1.076 1103 L HN 0.032 nan 8.230 nan 0.000 0.481 1104 L N 0.710 121.924 121.223 -0.015 0.000 2.275 1104 L HA -0.150 4.191 4.340 0.000 0.000 0.215 1104 L C 2.459 179.324 176.870 -0.008 0.000 1.119 1104 L CA 1.069 55.906 54.840 -0.005 0.000 0.790 1104 L CB -0.625 41.435 42.059 0.003 0.000 0.919 1104 L HN 0.376 nan 8.230 nan 0.000 0.443 1105 I N -2.451 118.107 120.570 -0.019 0.000 2.830 1105 I HA 0.025 4.195 4.170 0.000 0.000 0.263 1105 I C 1.913 177.995 176.117 -0.057 0.000 1.230 1105 I CA 1.024 62.300 61.300 -0.040 0.000 1.480 1105 I CB -0.706 37.263 38.000 -0.053 0.000 1.095 1105 I HN 0.050 nan 8.210 nan 0.000 0.455 1106 G N 0.965 109.748 108.800 -0.029 0.000 3.279 1106 G HA2 0.086 4.046 3.960 0.000 0.000 0.230 1106 G HA3 0.086 4.046 3.960 0.000 0.000 0.230 1106 G C 1.056 175.942 174.900 -0.024 0.000 1.230 1106 G CA -0.008 45.079 45.100 -0.022 0.000 0.891 1106 G HN 0.434 nan 8.290 nan 0.000 0.518 1107 E N -0.310 119.865 120.200 -0.042 0.000 2.399 1107 E HA 0.080 4.431 4.350 0.000 0.000 0.206 1107 E C 2.390 178.941 176.600 -0.081 0.000 0.812 1107 E CA -0.085 56.297 56.400 -0.030 0.000 1.138 1107 E CB 0.101 29.803 29.700 0.004 0.000 1.140 1107 E HN 0.501 nan 8.360 nan 0.000 0.536 1108 I N 1.296 121.811 120.570 -0.092 0.000 2.133 1108 I HA -0.117 4.053 4.170 0.000 0.000 0.238 1108 I C 0.829 176.823 176.117 -0.206 0.000 1.074 1108 I CA 1.052 62.275 61.300 -0.127 0.000 1.342 1108 I CB -0.183 37.749 38.000 -0.113 0.000 1.053 1108 I HN -0.116 nan 8.210 nan 0.000 0.404 1109 N N 1.488 120.052 118.700 -0.225 0.000 2.762 1109 N HA 0.341 5.081 4.740 0.000 0.000 0.252 1109 N C -2.610 172.728 175.510 -0.288 0.000 1.269 1109 N CA -0.924 51.936 53.050 -0.316 0.000 0.799 1109 N CB 1.842 40.109 38.487 -0.366 0.000 1.173 1109 N HN 0.027 nan 8.380 nan 0.000 0.516 1110 P HA 0.285 nan 4.420 nan 0.000 0.278 1110 P C 1.019 178.025 177.300 -0.490 0.000 1.258 1110 P CA 0.277 63.113 63.100 -0.441 0.000 0.811 1110 P CB 1.097 32.352 31.700 -0.742 0.000 1.063 1111 G N -0.142 108.548 108.800 -0.183 0.000 2.377 1111 G HA2 -0.270 3.690 3.960 0.000 0.000 0.250 1111 G HA3 -0.270 3.690 3.960 0.000 0.000 0.250 1111 G C -0.084 174.941 174.900 0.209 0.000 1.039 1111 G CA 0.189 45.328 45.100 0.064 0.000 0.625 1111 G HN 0.592 nan 8.290 nan 0.000 0.526 1112 E N 1.361 121.520 120.200 -0.068 0.000 2.204 1112 E HA 0.541 4.892 4.350 0.000 0.000 0.276 1112 E C 0.784 176.957 176.600 -0.713 0.000 0.974 1112 E CA -0.015 56.310 56.400 -0.123 0.000 0.815 1112 E CB 1.348 31.009 29.700 -0.066 0.000 1.119 1112 E HN 0.557 nan 8.360 nan 0.000 0.393 1113 S N 2.299 117.421 115.700 -0.963 0.000 2.553 1113 S HA -0.057 4.414 4.470 0.000 0.000 0.271 1113 S C -1.851 172.398 174.600 -0.584 0.000 1.362 1113 S CA -0.789 56.696 58.200 -1.192 0.000 1.010 1113 S CB 0.199 63.099 63.200 -0.500 0.000 0.865 1113 S HN 0.337 nan 8.310 nan 0.000 0.543 1114 P HA 0.074 nan 4.420 nan 0.000 0.225 1114 P C 1.570 178.746 177.300 -0.206 0.000 1.156 1114 P CA 0.293 63.256 63.100 -0.228 0.000 0.787 1114 P CB 0.049 31.666 31.700 -0.138 0.000 0.802 1115 L N 0.563 121.684 121.223 -0.169 0.000 1.961 1115 L HA -0.190 4.150 4.340 0.000 0.000 0.210 1115 L C 2.220 179.016 176.870 -0.124 0.000 1.072 1115 L CA 2.019 56.777 54.840 -0.136 0.000 0.749 1115 L CB -0.704 41.338 42.059 -0.028 0.000 0.889 1115 L HN 0.113 nan 8.230 nan 0.000 0.432 1116 N N -1.364 117.338 118.700 0.004 0.000 2.244 1116 N HA -0.150 4.590 4.740 0.000 0.000 0.183 1116 N C 1.606 177.170 175.510 0.090 0.000 1.016 1116 N CA 1.481 54.587 53.050 0.093 0.000 0.866 1116 N CB -0.438 38.095 38.487 0.076 0.000 0.980 1116 N HN 0.181 nan 8.380 nan 0.000 0.430 1117 S N 1.001 116.772 115.700 0.118 0.000 2.474 1117 S HA 0.019 4.490 4.470 0.000 0.000 0.235 1117 S C 1.860 176.490 174.600 0.051 0.000 0.997 1117 S CA 0.187 58.514 58.200 0.211 0.000 0.949 1117 S CB -0.211 62.966 63.200 -0.039 0.000 0.766 1117 S HN 0.354 nan 8.310 nan 0.000 0.517 1118 L N 0.038 121.134 121.223 -0.211 0.000 2.131 1118 L HA 0.090 4.430 4.340 0.000 0.000 0.206 1118 L C 1.610 178.293 176.870 -0.311 0.000 1.087 1118 L CA 1.354 55.992 54.840 -0.337 0.000 0.767 1118 L CB -0.237 41.488 42.059 -0.557 0.000 0.917 1118 L HN 0.147 nan 8.230 nan 0.000 0.441 1119 F N -0.995 118.917 119.950 -0.064 0.000 2.206 1119 F HA -0.114 4.413 4.527 0.000 0.000 0.298 1119 F C 2.069 177.813 175.800 -0.094 0.000 1.090 1119 F CA 1.023 58.954 58.000 -0.115 0.000 1.323 1119 F CB -1.172 37.706 39.000 -0.203 0.000 1.028 1119 F HN 0.018 nan 8.300 nan 0.000 0.492 1120 Y N 0.464 120.804 120.300 0.066 0.000 2.256 1120 Y HA -0.185 4.366 4.550 0.000 0.000 0.288 1120 Y C 1.592 177.445 175.900 -0.078 0.000 1.155 1120 Y CA 0.894 58.984 58.100 -0.016 0.000 1.203 1120 Y CB -0.555 37.872 38.460 -0.055 0.000 0.980 1120 Y HN -0.180 nan 8.280 nan 0.000 0.530 1121 K N 2.127 122.574 120.400 0.078 0.000 2.383 1121 K HA -0.035 4.286 4.320 0.000 0.000 0.286 1121 K C 0.499 177.076 176.600 -0.038 0.000 1.051 1121 K CA 0.230 56.498 56.287 -0.032 0.000 0.974 1121 K CB 0.841 33.323 32.500 -0.030 0.000 0.968 1121 K HN 0.236 nan 8.250 nan 0.000 0.475 1122 K N 3.506 123.815 120.400 -0.153 0.000 2.242 1122 K HA 0.018 4.339 4.320 0.000 0.000 0.200 1122 K C -0.627 176.073 176.600 0.166 0.000 1.050 1122 K CA 0.671 56.914 56.287 -0.074 0.000 0.981 1122 K CB 0.220 32.517 32.500 -0.340 0.000 0.795 1122 K HN 0.684 nan 8.250 nan 0.000 0.477 1123 W N -0.546 120.766 121.300 0.019 0.000 3.419 1123 W HA 0.388 5.048 4.660 0.000 0.000 0.298 1123 W C -1.678 174.844 176.519 0.005 0.000 1.260 1123 W CA -1.075 56.276 57.345 0.010 0.000 1.199 1123 W CB -0.058 29.409 29.460 0.012 0.000 1.349 1123 W HN -0.327 nan 8.180 nan 0.000 0.557 1124 I N 4.902 125.623 120.570 0.250 0.000 2.396 1124 I HA 0.168 4.338 4.170 0.000 0.000 0.289 1124 I C -1.336 174.906 176.117 0.207 0.000 1.056 1124 I CA -1.783 59.604 61.300 0.145 0.000 1.365 1124 I CB 0.667 38.718 38.000 0.085 0.000 1.407 1124 I HN 0.103 nan 8.210 nan 0.000 0.509 1125 P HA -0.038 nan 4.420 nan 0.000 0.257 1125 P C -0.591 176.777 177.300 0.113 0.000 1.189 1125 P CA 0.006 63.203 63.100 0.163 0.000 0.780 1125 P CB 0.406 32.158 31.700 0.087 0.000 0.772 1126 K N 3.586 124.056 120.400 0.117 0.000 2.598 1126 K HA 0.210 4.531 4.320 0.000 0.000 0.226 1126 K C 0.326 176.963 176.600 0.062 0.000 1.156 1126 K CA -0.268 56.063 56.287 0.073 0.000 1.122 1126 K CB 0.726 33.262 32.500 0.060 0.000 1.739 1126 K HN 0.450 nan 8.250 nan 0.000 0.472 1127 E N 0.398 120.634 120.200 0.060 0.000 3.597 1127 E HA 0.047 4.397 4.350 0.000 0.000 0.372 1127 E C 0.975 177.600 176.600 0.042 0.000 0.630 1127 E CA -0.260 56.171 56.400 0.052 0.000 2.363 1127 E CB 0.317 30.050 29.700 0.055 0.000 2.062 1127 E HN 0.151 nan 8.360 nan 0.000 0.569 1128 E N 1.032 121.255 120.200 0.039 0.000 2.086 1128 E HA -0.111 4.239 4.350 0.000 0.000 0.223 1128 E C 1.343 177.966 176.600 0.037 0.000 0.881 1128 E CA 1.078 57.499 56.400 0.035 0.000 1.137 1128 E CB -0.239 29.480 29.700 0.031 0.000 0.985 1128 E HN 0.410 nan 8.360 nan 0.000 0.559 1129 E N -0.434 119.787 120.200 0.035 0.000 2.510 1129 E HA -0.150 4.201 4.350 0.000 0.000 0.202 1129 E C 1.819 178.439 176.600 0.034 0.000 1.072 1129 E CA 0.212 56.634 56.400 0.036 0.000 0.883 1129 E CB -0.088 29.631 29.700 0.031 0.000 0.818 1129 E HN 0.340 nan 8.360 nan 0.000 0.548 1130 M N -0.718 118.901 119.600 0.031 0.000 2.077 1130 M HA -0.160 4.320 4.480 0.000 0.000 0.261 1130 M C 2.192 178.495 176.300 0.005 0.000 1.070 1130 M CA 1.104 56.417 55.300 0.021 0.000 1.125 1130 M CB 0.046 32.660 32.600 0.024 0.000 1.339 1130 M HN 0.057 nan 8.290 nan 0.000 0.409 1131 V N 0.508 120.430 119.914 0.014 0.000 2.407 1131 V HA -0.263 3.858 4.120 0.000 0.000 0.248 1131 V C 2.029 178.148 176.094 0.041 0.000 1.055 1131 V CA 1.799 64.099 62.300 -0.001 0.000 1.049 1131 V CB -0.820 31.038 31.823 0.058 0.000 0.662 1131 V HN 0.482 nan 8.190 nan 0.000 0.455 1132 E N 0.124 120.374 120.200 0.082 0.000 2.012 1132 E HA -0.294 4.056 4.350 0.000 0.000 0.197 1132 E C 2.308 178.963 176.600 0.092 0.000 1.007 1132 E CA 1.518 57.988 56.400 0.117 0.000 0.816 1132 E CB -0.244 29.502 29.700 0.076 0.000 0.762 1132 E HN 0.466 nan 8.360 nan 0.000 0.451 1133 K N 0.360 120.788 120.400 0.047 0.000 2.127 1133 K HA -0.247 4.074 4.320 0.000 0.000 0.208 1133 K C 2.026 178.636 176.600 0.017 0.000 1.047 1133 K CA 1.314 57.623 56.287 0.036 0.000 0.927 1133 K CB -0.130 32.385 32.500 0.025 0.000 0.716 1133 K HN 0.123 nan 8.250 nan 0.000 0.450 1134 A N 0.121 122.910 122.820 -0.051 0.000 1.873 1134 A HA -0.123 4.197 4.320 0.000 0.000 0.215 1134 A C 1.817 179.295 177.584 -0.177 0.000 1.186 1134 A CA 1.263 53.204 52.037 -0.160 0.000 0.616 1134 A CB -0.674 18.136 19.000 -0.317 0.000 0.823 1134 A HN 0.298 nan 8.150 nan 0.000 0.442 1135 F N 0.359 120.313 119.950 0.007 0.000 2.451 1135 F HA -0.047 4.481 4.527 0.000 0.000 0.299 1135 F C 2.291 178.116 175.800 0.041 0.000 1.101 1135 F CA 1.449 59.453 58.000 0.006 0.000 1.436 1135 F CB 0.065 39.043 39.000 -0.037 0.000 1.074 1135 F HN 0.239 nan 8.300 nan 0.000 0.553 1136 K N 0.982 121.495 120.400 0.187 0.000 2.186 1136 K HA -0.039 4.281 4.320 0.000 0.000 0.202 1136 K C 1.933 178.630 176.600 0.163 0.000 1.052 1136 K CA 1.166 57.545 56.287 0.152 0.000 0.965 1136 K CB -0.311 32.254 32.500 0.109 0.000 0.746 1136 K HN 0.281 nan 8.250 nan 0.000 0.457 1137 I N 1.398 122.047 120.570 0.131 0.000 2.286 1137 I HA -0.202 3.968 4.170 0.000 0.000 0.245 1137 I C 2.131 178.331 176.117 0.137 0.000 1.104 1137 I CA 0.723 62.117 61.300 0.156 0.000 1.397 1137 I CB -0.065 37.989 38.000 0.090 0.000 1.072 1137 I HN 0.051 nan 8.210 nan 0.000 0.417 1138 L N 0.573 121.850 121.223 0.091 0.000 2.376 1138 L HA -0.138 4.202 4.340 0.000 0.000 0.219 1138 L C 2.522 179.485 176.870 0.155 0.000 1.133 1138 L CA 0.844 55.737 54.840 0.088 0.000 0.816 1138 L CB -0.624 41.490 42.059 0.091 0.000 0.933 1138 L HN 0.378 nan 8.230 nan 0.000 0.449 1139 E N 0.689 121.008 120.200 0.198 0.000 2.152 1139 E HA -0.235 4.116 4.350 0.000 0.000 0.192 1139 E C 2.124 178.876 176.600 0.255 0.000 0.983 1139 E CA 0.967 57.492 56.400 0.208 0.000 0.818 1139 E CB -0.074 29.740 29.700 0.189 0.000 0.758 1139 E HN 0.385 nan 8.360 nan 0.000 0.467 1140 F N 2.030 122.035 119.950 0.091 0.000 2.053 1140 F HA 0.037 4.564 4.527 0.000 0.000 0.292 1140 F C 1.826 177.690 175.800 0.106 0.000 1.125 1140 F CA 1.114 59.174 58.000 0.100 0.000 1.193 1140 F CB -0.702 38.344 39.000 0.077 0.000 0.996 1140 F HN -0.033 nan 8.300 nan 0.000 0.470 1141 L N 1.165 122.135 121.223 -0.422 0.000 2.675 1141 L HA -0.021 4.319 4.340 0.000 0.000 0.238 1141 L C 0.076 176.839 176.870 -0.179 0.000 1.155 1141 L CA 0.295 54.721 54.840 -0.689 0.000 0.881 1141 L CB -0.979 40.675 42.059 -0.674 0.000 1.008 1141 L HN 0.067 nan 8.230 nan 0.000 0.443 1142 K N 0.975 121.392 120.400 0.030 0.000 4.387 1142 K HA -0.179 4.141 4.320 0.000 0.000 0.290 1142 K C 0.070 176.753 176.600 0.138 0.000 0.936 1142 K CA 0.630 56.996 56.287 0.131 0.000 0.890 1142 K CB -1.680 30.918 32.500 0.163 0.000 1.617 1142 K HN 0.393 nan 8.250 nan 0.000 0.437 1143 L N -1.371 119.933 121.223 0.134 0.000 3.500 1143 L HA 0.087 4.427 4.340 0.000 0.000 0.320 1143 L C 1.863 178.817 176.870 0.140 0.000 1.205 1143 L CA 0.152 55.039 54.840 0.078 0.000 1.117 1143 L CB 0.334 42.388 42.059 -0.009 0.000 1.542 1143 L HN 0.299 nan 8.230 nan 0.000 0.622 1144 S N 0.944 116.804 115.700 0.267 0.000 2.444 1144 S HA -0.222 4.248 4.470 0.000 0.000 0.244 1144 S C 1.670 176.550 174.600 0.466 0.000 1.025 1144 S CA 1.927 60.365 58.200 0.398 0.000 0.995 1144 S CB -0.386 63.039 63.200 0.376 0.000 0.781 1144 S HN 0.681 nan 8.310 nan 0.000 0.496 1145 H N -0.210 119.001 119.070 0.236 0.000 2.568 1145 H HA 0.345 4.901 4.556 0.000 0.000 0.302 1145 H C 0.959 176.352 175.328 0.109 0.000 1.065 1145 H CA -0.086 56.074 56.048 0.187 0.000 1.140 1145 H CB -0.402 29.426 29.762 0.110 0.000 1.474 1145 H HN 0.448 nan 8.280 nan 0.000 0.545 1146 L N -0.649 120.491 121.223 -0.139 0.000 2.902 1146 L HA 0.030 4.370 4.340 0.000 0.000 0.254 1146 L C 2.002 178.793 176.870 -0.132 0.000 1.115 1146 L CA -0.100 54.605 54.840 -0.225 0.000 0.947 1146 L CB -0.368 41.528 42.059 -0.271 0.000 1.369 1146 L HN 0.121 nan 8.230 nan 0.000 0.538 1147 Y N 1.910 122.211 120.300 0.002 0.000 2.221 1147 Y HA -0.353 4.197 4.550 0.000 0.000 0.280 1147 Y C 1.722 177.630 175.900 0.013 0.000 1.225 1147 Y CA 1.889 59.996 58.100 0.013 0.000 1.191 1147 Y CB -1.205 37.318 38.460 0.105 0.000 0.964 1147 Y HN 0.434 nan 8.280 nan 0.000 0.530 1148 D N -0.134 119.876 120.400 -0.651 0.000 2.339 1148 D HA 0.052 4.692 4.640 0.000 0.000 0.217 1148 D C 0.373 176.552 176.300 -0.203 0.000 1.050 1148 D CA -0.094 53.654 54.000 -0.421 0.000 0.856 1148 D CB -0.318 40.136 40.800 -0.575 0.000 0.922 1148 D HN 0.286 nan 8.370 nan 0.000 0.518 1149 R N 1.397 121.795 120.500 -0.171 0.000 2.390 1149 R HA 0.227 4.567 4.340 0.000 0.000 0.291 1149 R C -0.202 176.056 176.300 -0.069 0.000 1.070 1149 R CA -0.378 55.657 56.100 -0.109 0.000 1.014 1149 R CB 0.618 30.852 30.300 -0.109 0.000 1.007 1149 R HN -0.149 nan 8.270 nan 0.000 0.466 1150 K N 3.053 123.421 120.400 -0.053 0.000 2.350 1150 K HA 0.138 4.459 4.320 0.000 0.000 0.279 1150 K C 0.914 177.492 176.600 -0.036 0.000 1.027 1150 K CA 0.380 56.644 56.287 -0.037 0.000 0.969 1150 K CB 0.939 33.421 32.500 -0.030 0.000 0.954 1150 K HN 0.720 nan 8.250 nan 0.000 0.474 1151 A N 3.245 126.046 122.820 -0.032 0.000 2.084 1151 A HA -0.164 4.156 4.320 0.000 0.000 0.221 1151 A C 1.996 179.565 177.584 -0.026 0.000 1.161 1151 A CA 2.090 54.109 52.037 -0.030 0.000 0.653 1151 A CB -0.812 18.171 19.000 -0.028 0.000 0.802 1151 A HN 0.957 nan 8.150 nan 0.000 0.457 1152 G N -1.083 107.703 108.800 -0.024 0.000 2.411 1152 G HA2 -0.113 3.848 3.960 0.000 0.000 0.213 1152 G HA3 -0.113 3.848 3.960 0.000 0.000 0.213 1152 G C 1.228 176.116 174.900 -0.020 0.000 1.166 1152 G CA 0.641 45.729 45.100 -0.020 0.000 0.802 1152 G HN 0.608 nan 8.290 nan 0.000 0.533 1153 E N -0.172 120.014 120.200 -0.024 0.000 2.526 1153 E HA 0.018 4.369 4.350 0.000 0.000 0.205 1153 E C 0.813 177.396 176.600 -0.028 0.000 1.104 1153 E CA -0.219 56.166 56.400 -0.025 0.000 0.899 1153 E CB -0.154 29.527 29.700 -0.031 0.000 0.838 1153 E HN 0.339 nan 8.360 nan 0.000 0.564 1154 L N -0.542 120.664 121.223 -0.028 0.000 2.970 1154 L HA 0.294 4.634 4.340 0.000 0.000 0.214 1154 L C 0.586 177.445 176.870 -0.018 0.000 1.317 1154 L CA -0.659 54.164 54.840 -0.029 0.000 1.187 1154 L CB 1.013 43.052 42.059 -0.033 0.000 2.155 1154 L HN -0.013 nan 8.230 nan 0.000 0.554 1155 S N -1.956 113.735 115.700 -0.015 0.000 2.634 1155 S HA 0.412 4.882 4.470 0.000 0.000 0.296 1155 S C 0.475 175.070 174.600 -0.007 0.000 1.104 1155 S CA -0.246 57.949 58.200 -0.008 0.000 0.920 1155 S CB 1.421 64.619 63.200 -0.002 0.000 1.111 1155 S HN 0.705 nan 8.310 nan 0.000 0.493 1156 G N 0.240 109.038 108.800 -0.003 0.000 2.443 1156 G HA2 0.110 4.070 3.960 0.000 0.000 0.219 1156 G HA3 0.110 4.070 3.960 0.000 0.000 0.219 1156 G C 1.142 176.040 174.900 -0.002 0.000 1.131 1156 G CA 0.585 45.684 45.100 -0.002 0.000 0.775 1156 G HN 0.944 nan 8.290 nan 0.000 0.547 1157 G N 0.291 109.092 108.800 0.001 0.000 2.404 1157 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 1157 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 1157 G C 1.771 176.669 174.900 -0.003 0.000 1.174 1157 G CA 0.918 46.020 45.100 0.004 0.000 0.780 1157 G HN 0.505 nan 8.290 nan 0.000 0.537 1158 Q N -0.980 118.814 119.800 -0.009 0.000 2.123 1158 Q HA 0.030 4.371 4.340 0.000 0.000 0.199 1158 Q C 2.446 178.426 176.000 -0.033 0.000 0.966 1158 Q CA 1.140 56.929 55.803 -0.022 0.000 0.845 1158 Q CB -0.207 28.514 28.738 -0.028 0.000 0.907 1158 Q HN 0.416 nan 8.270 nan 0.000 0.439 1159 M N 1.415 121.001 119.600 -0.024 0.000 2.065 1159 M HA -0.203 4.277 4.480 0.000 0.000 0.259 1159 M C 1.675 177.962 176.300 -0.023 0.000 1.069 1159 M CA 1.806 57.093 55.300 -0.022 0.000 1.110 1159 M CB -0.077 32.516 32.600 -0.013 0.000 1.328 1159 M HN -0.105 nan 8.290 nan 0.000 0.405 1160 K N -0.471 119.917 120.400 -0.019 0.000 2.286 1160 K HA -0.165 4.156 4.320 0.000 0.000 0.203 1160 K C 1.827 178.400 176.600 -0.045 0.000 1.045 1160 K CA 1.221 57.495 56.287 -0.022 0.000 0.935 1160 K CB -0.365 32.125 32.500 -0.016 0.000 0.737 1160 K HN 0.412 nan 8.250 nan 0.000 0.460 1161 L N -0.340 120.845 121.223 -0.064 0.000 2.102 1161 L HA -0.103 4.238 4.340 0.000 0.000 0.202 1161 L C 2.075 178.878 176.870 -0.112 0.000 1.076 1161 L CA 0.434 55.201 54.840 -0.121 0.000 0.761 1161 L CB -0.150 41.822 42.059 -0.145 0.000 0.921 1161 L HN -0.103 nan 8.230 nan 0.000 0.444 1162 V N 0.037 119.906 119.914 -0.075 0.000 2.867 1162 V HA -0.234 3.886 4.120 0.000 0.000 0.260 1162 V C 2.143 178.223 176.094 -0.024 0.000 1.099 1162 V CA 1.523 63.791 62.300 -0.053 0.000 1.122 1162 V CB -0.593 31.206 31.823 -0.041 0.000 0.708 1162 V HN 0.472 nan 8.190 nan 0.000 0.490 1163 E N -0.208 119.983 120.200 -0.015 0.000 2.170 1163 E HA -0.007 4.344 4.350 0.000 0.000 0.191 1163 E C 2.131 178.744 176.600 0.022 0.000 0.981 1163 E CA 0.785 57.197 56.400 0.020 0.000 0.830 1163 E CB 0.006 29.720 29.700 0.022 0.000 0.775 1163 E HN 0.564 nan 8.360 nan 0.000 0.470 1164 I N 0.822 121.386 120.570 -0.010 0.000 2.406 1164 I HA -0.090 4.080 4.170 0.000 0.000 0.249 1164 I C 2.496 178.630 176.117 0.029 0.000 1.122 1164 I CA 0.947 62.252 61.300 0.008 0.000 1.431 1164 I CB -0.344 37.627 38.000 -0.048 0.000 1.087 1164 I HN 0.110 nan 8.210 nan 0.000 0.424 1165 G N 0.719 109.512 108.800 -0.012 0.000 2.408 1165 G HA2 -0.233 3.728 3.960 0.000 0.000 0.217 1165 G HA3 -0.233 3.728 3.960 0.000 0.000 0.217 1165 G C 1.785 176.710 174.900 0.042 0.000 1.150 1165 G CA 0.302 45.411 45.100 0.015 0.000 0.776 1165 G HN 0.235 nan 8.290 nan 0.000 0.542 1166 R N 0.636 121.160 120.500 0.039 0.000 2.117 1166 R HA -0.071 4.270 4.340 0.000 0.000 0.243 1166 R C 2.586 178.943 176.300 0.094 0.000 1.143 1166 R CA 1.539 57.676 56.100 0.062 0.000 0.968 1166 R CB -0.320 30.026 30.300 0.077 0.000 0.863 1166 R HN 0.304 nan 8.270 nan 0.000 0.444 1167 A N 0.273 123.151 122.820 0.096 0.000 2.208 1167 A HA 0.071 4.391 4.320 0.000 0.000 0.209 1167 A C 1.716 179.346 177.584 0.076 0.000 1.161 1167 A CA 0.381 52.475 52.037 0.096 0.000 0.782 1167 A CB 0.017 19.053 19.000 0.060 0.000 0.816 1167 A HN 0.321 nan 8.150 nan 0.000 0.477 1168 L N -1.044 120.228 121.223 0.082 0.000 2.628 1168 L HA 0.142 4.482 4.340 0.000 0.000 0.229 1168 L C 1.716 178.623 176.870 0.061 0.000 1.137 1168 L CA -0.240 54.646 54.840 0.077 0.000 0.909 1168 L CB -0.228 41.908 42.059 0.128 0.000 1.137 1168 L HN 0.206 nan 8.230 nan 0.000 0.470 1169 M N 0.021 119.659 119.600 0.064 0.000 2.557 1169 M HA -0.033 4.447 4.480 0.000 0.000 0.259 1169 M C 1.991 178.320 176.300 0.049 0.000 1.086 1169 M CA 1.298 56.631 55.300 0.055 0.000 1.096 1169 M CB -0.908 31.728 32.600 0.059 0.000 1.424 1169 M HN 0.384 nan 8.290 nan 0.000 0.488 1170 T N -4.056 110.519 114.554 0.035 0.000 3.054 1170 T HA 0.168 4.519 4.350 0.000 0.000 0.255 1170 T C 0.207 174.872 174.700 -0.059 0.000 1.035 1170 T CA -0.208 61.877 62.100 -0.026 0.000 0.941 1170 T CB -0.493 68.312 68.868 -0.105 0.000 1.026 1170 T HN 0.493 nan 8.240 nan 0.000 0.533 1171 N N 2.530 121.215 118.700 -0.026 0.000 2.681 1171 N HA -0.095 4.645 4.740 0.000 0.000 0.259 1171 N C -2.665 172.813 175.510 -0.054 0.000 1.066 1171 N CA 0.140 53.172 53.050 -0.030 0.000 0.717 1171 N CB -0.821 37.650 38.487 -0.026 0.000 0.885 1171 N HN 0.506 nan 8.380 nan 0.000 0.547 1172 P HA 0.086 nan 4.420 nan 0.000 0.276 1172 P C -0.062 177.199 177.300 -0.064 0.000 1.252 1172 P CA -0.262 62.793 63.100 -0.075 0.000 0.802 1172 P CB 1.301 32.949 31.700 -0.087 0.000 1.035 1173 K N 0.208 120.598 120.400 -0.017 0.000 2.108 1173 K HA 0.170 4.491 4.320 0.000 0.000 0.204 1173 K C 1.194 177.768 176.600 -0.043 0.000 1.036 1173 K CA 0.821 57.118 56.287 0.017 0.000 0.965 1173 K CB 0.047 32.640 32.500 0.154 0.000 0.804 1173 K HN 0.392 nan 8.250 nan 0.000 0.454 1174 M N 1.612 121.219 119.600 0.011 0.000 2.363 1174 M HA 0.356 4.836 4.480 0.000 0.000 0.343 1174 M C -1.398 174.782 176.300 -0.199 0.000 1.165 1174 M CA -0.345 54.914 55.300 -0.068 0.000 1.046 1174 M CB 1.199 33.868 32.600 0.115 0.000 1.648 1174 M HN 0.028 nan 8.290 nan 0.000 0.452 1175 I N 5.391 125.768 120.570 -0.320 0.000 2.563 1175 I HA 0.238 4.409 4.170 0.000 0.000 0.276 1175 I C -0.908 175.198 176.117 -0.019 0.000 1.074 1175 I CA -0.840 60.324 61.300 -0.226 0.000 1.124 1175 I CB 1.367 39.163 38.000 -0.342 0.000 1.225 1175 I HN 0.341 nan 8.210 nan 0.000 0.482 1176 V N 6.620 126.517 119.914 -0.028 0.000 2.479 1176 V HA 0.199 4.319 4.120 0.000 0.000 0.281 1176 V C 0.520 176.627 176.094 0.020 0.000 1.031 1176 V CA 0.413 62.722 62.300 0.015 0.000 1.038 1176 V CB 0.557 32.362 31.823 -0.031 0.000 0.981 1176 V HN 0.598 nan 8.190 nan 0.000 0.478 1177 M N 4.236 123.878 119.600 0.069 0.000 2.243 1177 M HA 0.383 4.864 4.480 0.000 0.000 0.324 1177 M C -0.556 175.766 176.300 0.035 0.000 1.031 1177 M CA -0.447 54.876 55.300 0.039 0.000 0.949 1177 M CB 1.780 34.403 32.600 0.039 0.000 1.615 1177 M HN 0.448 nan 8.290 nan 0.000 0.430 1178 D N 4.682 125.093 120.400 0.018 0.000 2.524 1178 D HA 0.163 4.804 4.640 0.000 0.000 0.222 1178 D C -0.495 175.825 176.300 0.033 0.000 1.142 1178 D CA 0.352 54.371 54.000 0.030 0.000 0.973 1178 D CB 0.193 41.009 40.800 0.027 0.000 1.025 1178 D HN 0.744 nan 8.370 nan 0.000 0.519 1179 E N 1.397 121.625 120.200 0.048 0.000 2.260 1179 E HA -0.145 4.206 4.350 0.000 0.000 0.204 1179 E C -1.825 174.799 176.600 0.040 0.000 1.319 1179 E CA 0.007 56.440 56.400 0.056 0.000 0.679 1179 E CB -0.590 29.142 29.700 0.055 0.000 1.158 1179 E HN 0.468 nan 8.360 nan 0.000 0.376 1180 P HA -0.083 nan 4.420 nan 0.000 0.237 1180 P C 0.815 178.123 177.300 0.014 0.000 1.178 1180 P CA 1.021 64.122 63.100 0.001 0.000 0.766 1180 P CB -0.151 31.520 31.700 -0.047 0.000 0.876 1181 I N -4.830 115.765 120.570 0.042 0.000 3.426 1181 I HA 0.511 4.682 4.170 0.000 0.000 0.329 1181 I C -0.033 176.108 176.117 0.040 0.000 1.553 1181 I CA -1.170 60.153 61.300 0.038 0.000 1.019 1181 I CB 0.374 38.403 38.000 0.049 0.000 1.376 1181 I HN -0.301 nan 8.210 nan 0.000 0.525 1182 A N 1.707 124.555 122.820 0.046 0.000 2.473 1182 A HA 0.486 4.806 4.320 0.000 0.000 0.282 1182 A C 1.439 179.048 177.584 0.043 0.000 1.163 1182 A CA 0.784 52.855 52.037 0.057 0.000 0.827 1182 A CB -0.923 18.110 19.000 0.055 0.000 1.098 1182 A HN 1.388 nan 8.150 nan 0.000 0.515 1183 G N 1.433 110.259 108.800 0.043 0.000 2.256 1183 G HA2 0.034 3.994 3.960 0.000 0.000 0.272 1183 G HA3 0.034 3.994 3.960 0.000 0.000 0.272 1183 G C 0.162 175.070 174.900 0.014 0.000 1.076 1183 G CA 0.453 45.570 45.100 0.028 0.000 0.882 1183 G HN 2.233 nan 8.290 nan 0.000 0.497 1184 V N -2.842 117.075 119.914 0.006 0.000 2.850 1184 V HA 0.975 5.095 4.120 0.000 0.000 0.315 1184 V C 0.732 176.818 176.094 -0.013 0.000 1.064 1184 V CA -0.575 61.724 62.300 -0.002 0.000 0.979 1184 V CB 1.731 33.552 31.823 -0.003 0.000 1.039 1184 V HN 1.785 nan 8.190 nan 0.000 0.452 1185 A N 2.956 125.772 122.820 -0.006 0.000 2.371 1185 A HA 0.623 4.943 4.320 0.000 0.000 0.257 1185 A C -1.275 176.299 177.584 -0.016 0.000 1.089 1185 A CA -1.170 50.865 52.037 -0.004 0.000 0.794 1185 A CB 0.011 19.018 19.000 0.012 0.000 1.029 1185 A HN 0.818 nan 8.150 nan 0.000 0.488 1186 P HA -0.180 nan 4.420 nan 0.000 0.216 1186 P C 1.542 178.868 177.300 0.043 0.000 1.154 1186 P CA 2.184 65.261 63.100 -0.038 0.000 0.865 1186 P CB 0.138 31.863 31.700 0.042 0.000 0.789 1187 G N -1.319 107.546 108.800 0.109 0.000 2.534 1187 G HA2 -0.159 3.802 3.960 0.000 0.000 0.217 1187 G HA3 -0.159 3.802 3.960 0.000 0.000 0.217 1187 G C 1.326 176.282 174.900 0.093 0.000 1.128 1187 G CA 0.140 45.325 45.100 0.141 0.000 0.784 1187 G HN 0.177 nan 8.290 nan 0.000 0.542 1188 L N 1.073 122.322 121.223 0.044 0.000 2.145 1188 L HA 0.419 4.759 4.340 0.000 0.000 0.201 1188 L C 2.973 179.850 176.870 0.011 0.000 1.075 1188 L CA 1.704 56.561 54.840 0.030 0.000 0.773 1188 L CB -1.007 41.061 42.059 0.015 0.000 0.936 1188 L HN 0.183 nan 8.230 nan 0.000 0.451 1189 A N -1.073 121.721 122.820 -0.043 0.000 1.883 1189 A HA -0.266 4.054 4.320 0.000 0.000 0.217 1189 A C 2.218 179.717 177.584 -0.142 0.000 1.186 1189 A CA 1.863 53.835 52.037 -0.109 0.000 0.624 1189 A CB -0.946 17.919 19.000 -0.225 0.000 0.822 1189 A HN 0.636 nan 8.150 nan 0.000 0.444 1190 H N -0.582 118.451 119.070 -0.062 0.000 2.389 1190 H HA -0.092 4.464 4.556 0.000 0.000 0.299 1190 H C 1.850 177.158 175.328 -0.033 0.000 1.081 1190 H CA 1.364 57.364 56.048 -0.080 0.000 1.345 1190 H CB -0.304 29.467 29.762 0.014 0.000 1.393 1190 H HN 0.496 nan 8.280 nan 0.000 0.520 1191 D N 0.886 121.357 120.400 0.118 0.000 2.156 1191 D HA -0.155 4.485 4.640 0.000 0.000 0.190 1191 D C 2.391 178.765 176.300 0.124 0.000 0.998 1191 D CA 1.045 55.099 54.000 0.090 0.000 0.842 1191 D CB -0.250 40.608 40.800 0.097 0.000 0.974 1191 D HN 0.267 nan 8.370 nan 0.000 0.447 1192 I N -0.342 120.286 120.570 0.096 0.000 2.264 1192 I HA -0.267 3.903 4.170 0.000 0.000 0.248 1192 I C 2.275 178.350 176.117 -0.070 0.000 1.111 1192 I CA 0.727 62.047 61.300 0.032 0.000 1.382 1192 I CB -0.185 37.783 38.000 -0.054 0.000 1.060 1192 I HN -0.024 nan 8.210 nan 0.000 0.418 1193 F N 0.676 120.509 119.950 -0.196 0.000 2.416 1193 F HA -0.089 4.439 4.527 0.000 0.000 0.296 1193 F C 2.259 178.046 175.800 -0.022 0.000 1.099 1193 F CA 0.767 58.581 58.000 -0.310 0.000 1.427 1193 F CB -0.176 38.293 39.000 -0.885 0.000 1.079 1193 F HN 0.071 nan 8.300 nan 0.000 0.536 1194 N N -0.233 118.600 118.700 0.223 0.000 2.106 1194 N HA -0.176 4.564 4.740 0.000 0.000 0.188 1194 N C 1.609 177.222 175.510 0.173 0.000 1.029 1194 N CA 1.527 54.743 53.050 0.277 0.000 0.848 1194 N CB -0.665 37.863 38.487 0.067 0.000 1.007 1194 N HN 0.372 nan 8.380 nan 0.000 0.423 1195 H N -0.389 118.759 119.070 0.129 0.000 2.387 1195 H HA -0.003 4.553 4.556 0.000 0.000 0.299 1195 H C 1.990 177.446 175.328 0.214 0.000 1.090 1195 H CA 1.131 57.264 56.048 0.143 0.000 1.332 1195 H CB 0.136 29.817 29.762 -0.136 0.000 1.386 1195 H HN -0.046 nan 8.280 nan 0.000 0.516 1196 V N 0.806 120.763 119.914 0.071 0.000 2.407 1196 V HA -0.220 3.900 4.120 0.000 0.000 0.248 1196 V C 2.258 178.378 176.094 0.044 0.000 1.055 1196 V CA 1.407 63.552 62.300 -0.259 0.000 1.049 1196 V CB -0.375 30.952 31.823 -0.826 0.000 0.662 1196 V HN 0.422 nan 8.190 nan 0.000 0.455 1197 L N -0.396 120.953 121.223 0.210 0.000 2.201 1197 L HA -0.141 4.200 4.340 0.000 0.000 0.212 1197 L C 2.441 179.436 176.870 0.209 0.000 1.105 1197 L CA 1.436 56.423 54.840 0.244 0.000 0.775 1197 L CB -0.585 41.639 42.059 0.274 0.000 0.913 1197 L HN 0.435 nan 8.230 nan 0.000 0.440 1198 E N 0.232 120.577 120.200 0.242 0.000 2.158 1198 E HA -0.125 4.225 4.350 0.000 0.000 0.191 1198 E C 2.235 178.913 176.600 0.131 0.000 0.982 1198 E CA 0.663 57.175 56.400 0.187 0.000 0.823 1198 E CB 0.037 29.914 29.700 0.294 0.000 0.766 1198 E HN 0.424 nan 8.360 nan 0.000 0.468 1199 L N 1.020 122.399 121.223 0.260 0.000 2.376 1199 L HA -0.080 4.260 4.340 0.000 0.000 0.219 1199 L C 2.418 179.473 176.870 0.307 0.000 1.133 1199 L CA 0.781 55.800 54.840 0.300 0.000 0.816 1199 L CB -0.101 42.332 42.059 0.624 0.000 0.933 1199 L HN 0.030 nan 8.230 nan 0.000 0.449 1200 K N 0.526 121.098 120.400 0.288 0.000 2.167 1200 K HA -0.062 4.258 4.320 0.000 0.000 0.203 1200 K C 2.135 178.814 176.600 0.132 0.000 1.052 1200 K CA 0.931 57.361 56.287 0.238 0.000 0.956 1200 K CB 0.066 32.707 32.500 0.235 0.000 0.735 1200 K HN 0.201 nan 8.250 nan 0.000 0.451 1201 A N 2.133 125.013 122.820 0.100 0.000 1.858 1201 A HA -0.174 4.146 4.320 0.000 0.000 0.216 1201 A C 1.875 179.479 177.584 0.032 0.000 1.190 1201 A CA 1.709 53.780 52.037 0.056 0.000 0.617 1201 A CB -0.444 18.580 19.000 0.041 0.000 0.827 1201 A HN 0.320 nan 8.150 nan 0.000 0.443 1202 K N -1.737 118.672 120.400 0.015 0.000 2.089 1202 K HA -0.103 4.217 4.320 0.000 0.000 0.210 1202 K C 1.229 177.831 176.600 0.002 0.000 1.048 1202 K CA 1.234 57.516 56.287 -0.009 0.000 0.926 1202 K CB -0.274 32.203 32.500 -0.038 0.000 0.714 1202 K HN 0.798 nan 8.250 nan 0.000 0.448 1203 G N 0.156 108.968 108.800 0.020 0.000 2.276 1203 G HA2 -0.078 3.882 3.960 0.000 0.000 0.177 1203 G HA3 -0.078 3.882 3.960 0.000 0.000 0.177 1203 G C -0.070 174.832 174.900 0.004 0.000 1.017 1203 G CA -0.670 44.438 45.100 0.014 0.000 0.750 1203 G HN 0.087 nan 8.290 nan 0.000 0.506 1204 I N 2.736 123.307 120.570 0.002 0.000 2.352 1204 I HA 0.284 4.454 4.170 0.000 0.000 0.290 1204 I C 0.479 176.539 176.117 -0.095 0.000 1.036 1204 I CA -0.051 61.189 61.300 -0.100 0.000 1.336 1204 I CB 1.181 39.065 38.000 -0.194 0.000 1.407 1204 I HN -0.036 nan 8.210 nan 0.000 0.497 1205 T N 6.387 120.870 114.554 -0.118 0.000 2.889 1205 T HA 0.492 4.843 4.350 0.000 0.000 0.291 1205 T C -0.431 174.174 174.700 -0.158 0.000 0.995 1205 T CA -0.016 62.080 62.100 -0.007 0.000 1.092 1205 T CB 0.663 69.564 68.868 0.056 0.000 0.954 1205 T HN 0.144 nan 8.240 nan 0.000 0.506 1206 F N 1.664 121.671 119.950 0.095 0.000 2.579 1206 F HA 0.637 5.165 4.527 0.000 0.000 0.324 1206 F C -0.066 175.788 175.800 0.090 0.000 1.058 1206 F CA -1.137 56.906 58.000 0.071 0.000 0.944 1206 F CB 1.640 40.661 39.000 0.036 0.000 1.245 1206 F HN 0.261 nan 8.300 nan 0.000 0.477 1207 L N 3.736 125.128 121.223 0.282 0.000 2.725 1207 L HA 0.539 4.879 4.340 0.000 0.000 0.270 1207 L C -1.049 175.921 176.870 0.165 0.000 1.422 1207 L CA -0.267 54.689 54.840 0.193 0.000 0.770 1207 L CB -0.592 41.542 42.059 0.124 0.000 1.081 1207 L HN 0.353 nan 8.230 nan 0.000 0.527 1208 I N 1.221 121.899 120.570 0.181 0.000 2.754 1208 I HA 0.135 4.305 4.170 0.000 0.000 0.285 1208 I C 0.378 176.579 176.117 0.140 0.000 1.166 1208 I CA 0.700 62.079 61.300 0.131 0.000 1.417 1208 I CB 0.393 38.457 38.000 0.106 0.000 1.382 1208 I HN 0.252 nan 8.210 nan 0.000 0.588 1209 I N 4.847 125.485 120.570 0.114 0.000 2.498 1209 I HA 0.380 4.550 4.170 0.000 0.000 0.290 1209 I C -0.124 176.063 176.117 0.118 0.000 1.032 1209 I CA -0.577 60.788 61.300 0.110 0.000 1.073 1209 I CB 1.692 39.739 38.000 0.079 0.000 1.251 1209 I HN 0.577 nan 8.210 nan 0.000 0.426 1210 E N 2.978 123.260 120.200 0.137 0.000 2.447 1210 E HA 0.303 4.654 4.350 0.000 0.000 0.258 1210 E C -0.169 176.553 176.600 0.204 0.000 0.916 1210 E CA -0.497 55.997 56.400 0.156 0.000 0.846 1210 E CB 1.567 31.360 29.700 0.155 0.000 1.517 1210 E HN 0.641 nan 8.360 nan 0.000 0.418 1211 H N -0.288 118.848 119.070 0.110 0.000 2.379 1211 H HA 0.284 4.841 4.556 0.000 0.000 0.308 1211 H C -0.050 175.426 175.328 0.247 0.000 1.047 1211 H CA 0.328 56.467 56.048 0.151 0.000 1.371 1211 H CB 0.807 30.649 29.762 0.134 0.000 1.449 1211 H HN 0.051 nan 8.280 nan 0.000 0.564 1212 R N 0.322 120.951 120.500 0.215 0.000 2.739 1212 R HA 0.358 4.699 4.340 0.000 0.000 0.271 1212 R C -2.060 174.251 176.300 0.017 0.000 1.010 1212 R CA -1.066 55.073 56.100 0.066 0.000 0.897 1212 R CB 2.225 32.422 30.300 -0.172 0.000 1.236 1212 R HN 0.036 nan 8.270 nan 0.000 0.466 1213 L N 1.218 122.433 121.223 -0.014 0.000 2.313 1213 L HA 0.405 4.745 4.340 0.000 0.000 0.283 1213 L C -0.632 176.193 176.870 -0.075 0.000 1.013 1213 L CA 0.326 55.142 54.840 -0.039 0.000 0.816 1213 L CB 1.281 43.330 42.059 -0.017 0.000 1.236 1213 L HN 0.780 nan 8.230 nan 0.000 0.419 1214 D N 2.841 123.183 120.400 -0.097 0.000 2.880 1214 D HA 0.109 4.750 4.640 0.000 0.000 0.168 1214 D C 1.532 177.772 176.300 -0.100 0.000 1.452 1214 D CA 0.231 54.175 54.000 -0.094 0.000 1.553 1214 D CB 0.243 40.985 40.800 -0.097 0.000 1.386 1214 D HN 0.322 nan 8.370 nan 0.000 0.208 1215 I N 2.269 122.754 120.570 -0.140 0.000 2.118 1215 I HA -0.153 4.017 4.170 0.000 0.000 0.241 1215 I C 2.129 178.123 176.117 -0.205 0.000 1.070 1215 I CA 1.386 62.572 61.300 -0.190 0.000 1.327 1215 I CB -1.403 36.393 38.000 -0.340 0.000 1.034 1215 I HN 0.154 nan 8.210 nan 0.000 0.405 1216 V N 0.079 119.782 119.914 -0.352 0.000 3.416 1216 V HA 0.100 4.221 4.120 0.000 0.000 0.334 1216 V C 1.766 177.711 176.094 -0.248 0.000 1.271 1216 V CA 0.132 62.150 62.300 -0.471 0.000 1.274 1216 V CB -0.589 30.504 31.823 -1.217 0.000 1.153 1216 V HN 0.383 nan 8.190 nan 0.000 0.433 1217 L N 1.793 122.967 121.223 -0.080 0.000 2.291 1217 L HA 0.002 4.343 4.340 0.000 0.000 0.214 1217 L C 1.815 178.689 176.870 0.007 0.000 1.120 1217 L CA 1.695 56.507 54.840 -0.047 0.000 0.799 1217 L CB -0.742 41.296 42.059 -0.036 0.000 0.925 1217 L HN 0.539 nan 8.230 nan 0.000 0.446 1218 N N -0.472 118.263 118.700 0.058 0.000 2.521 1218 N HA -0.147 4.593 4.740 0.000 0.000 0.188 1218 N C 0.697 176.081 175.510 -0.209 0.000 1.146 1218 N CA 0.716 53.722 53.050 -0.072 0.000 0.893 1218 N CB -0.301 38.114 38.487 -0.121 0.000 0.975 1218 N HN 0.478 nan 8.380 nan 0.000 0.451 1219 Y N -0.052 120.177 120.300 -0.118 0.000 2.481 1219 Y HA 0.358 4.908 4.550 0.000 0.000 0.247 1219 Y C 0.537 176.460 175.900 0.040 0.000 1.151 1219 Y CA -0.561 57.511 58.100 -0.045 0.000 1.238 1219 Y CB 0.690 39.028 38.460 -0.204 0.000 1.179 1219 Y HN -0.110 nan 8.280 nan 0.000 0.524 1220 I N 0.543 121.183 120.570 0.116 0.000 2.577 1220 I HA 0.189 4.359 4.170 0.000 0.000 0.305 1220 I C 0.180 176.361 176.117 0.107 0.000 0.986 1220 I CA -0.273 61.107 61.300 0.133 0.000 1.189 1220 I CB 1.681 39.727 38.000 0.077 0.000 1.355 1220 I HN 0.136 nan 8.210 nan 0.000 0.476 1221 D N 0.952 121.432 120.400 0.134 0.000 3.195 1221 D HA 0.061 4.702 4.640 0.000 0.000 0.245 1221 D C 0.419 176.798 176.300 0.132 0.000 1.462 1221 D CA 0.312 54.377 54.000 0.107 0.000 1.259 1221 D CB 0.251 41.117 40.800 0.110 0.000 1.199 1221 D HN 0.547 nan 8.370 nan 0.000 0.345 1222 H N -0.157 118.934 119.070 0.035 0.000 2.508 1222 H HA 0.509 5.065 4.556 0.000 0.000 0.358 1222 H C -1.043 174.266 175.328 -0.033 0.000 1.212 1222 H CA -0.564 55.467 56.048 -0.028 0.000 1.356 1222 H CB 1.280 31.043 29.762 0.002 0.000 1.525 1222 H HN -0.027 nan 8.280 nan 0.000 0.578 1223 L N 2.892 124.005 121.223 -0.184 0.000 2.643 1223 L HA 0.272 4.612 4.340 0.000 0.000 0.256 1223 L C -2.172 174.451 176.870 -0.412 0.000 0.931 1223 L CA -0.300 54.431 54.840 -0.182 0.000 0.895 1223 L CB 1.293 43.340 42.059 -0.019 0.000 1.430 1223 L HN 0.599 nan 8.230 nan 0.000 0.419 1224 Y N 2.714 122.968 120.300 -0.077 0.000 2.570 1224 Y HA 0.830 5.380 4.550 0.000 0.000 0.345 1224 Y C -0.599 175.311 175.900 0.018 0.000 1.014 1224 Y CA -0.940 57.132 58.100 -0.046 0.000 1.063 1224 Y CB 2.484 40.900 38.460 -0.073 0.000 1.272 1224 Y HN 0.246 nan 8.280 nan 0.000 0.477 1225 V N 3.228 123.272 119.914 0.216 0.000 2.445 1225 V HA 0.303 4.423 4.120 0.000 0.000 0.283 1225 V C -0.396 175.793 176.094 0.159 0.000 1.014 1225 V CA -0.922 61.476 62.300 0.163 0.000 0.852 1225 V CB 0.960 32.861 31.823 0.130 0.000 1.021 1225 V HN 0.751 nan 8.190 nan 0.000 0.435 1226 M N 4.400 124.088 119.600 0.145 0.000 2.250 1226 M HA 0.552 5.033 4.480 0.000 0.000 0.344 1226 M C -0.978 175.467 176.300 0.241 0.000 1.150 1226 M CA 0.123 55.508 55.300 0.141 0.000 1.147 1226 M CB 1.131 33.782 32.600 0.086 0.000 1.498 1226 M HN 0.603 nan 8.290 nan 0.000 0.461 1227 F N 3.759 123.704 119.950 -0.008 0.000 3.102 1227 F HA 0.219 4.746 4.527 0.000 0.000 0.359 1227 F C -0.527 175.260 175.800 -0.022 0.000 1.243 1227 F CA -0.680 57.309 58.000 -0.017 0.000 1.215 1227 F CB 0.433 39.427 39.000 -0.010 0.000 1.549 1227 F HN 0.784 nan 8.300 nan 0.000 0.657 1228 N N 2.979 121.407 118.700 -0.453 0.000 3.003 1228 N HA -0.139 4.602 4.740 0.000 0.000 0.237 1228 N C 0.954 176.305 175.510 -0.264 0.000 0.969 1228 N CA 1.648 54.445 53.050 -0.422 0.000 0.941 1228 N CB -1.329 36.889 38.487 -0.449 0.000 1.098 1228 N HN 1.573 nan 8.380 nan 0.000 0.563 1229 G N -0.904 107.789 108.800 -0.178 0.000 2.213 1229 G HA2 -0.313 3.648 3.960 0.000 0.000 0.236 1229 G HA3 -0.313 3.648 3.960 0.000 0.000 0.236 1229 G C -0.160 174.666 174.900 -0.123 0.000 0.991 1229 G CA 0.537 45.535 45.100 -0.171 0.000 0.629 1229 G HN 0.502 nan 8.290 nan 0.000 0.517 1230 Q N 0.499 120.243 119.800 -0.093 0.000 2.235 1230 Q HA 0.692 5.032 4.340 0.000 0.000 0.256 1230 Q C 0.306 176.318 176.000 0.021 0.000 0.951 1230 Q CA -0.904 54.874 55.803 -0.042 0.000 0.890 1230 Q CB 1.893 30.610 28.738 -0.035 0.000 1.279 1230 Q HN 0.295 nan 8.270 nan 0.000 0.444 1231 I N 3.542 124.137 120.570 0.041 0.000 2.474 1231 I HA 0.084 4.254 4.170 0.000 0.000 0.287 1231 I C 0.962 177.151 176.117 0.120 0.000 1.048 1231 I CA 0.107 61.467 61.300 0.100 0.000 1.383 1231 I CB 0.678 38.761 38.000 0.140 0.000 1.412 1231 I HN 0.802 nan 8.210 nan 0.000 0.531 1232 I N 2.293 122.947 120.570 0.141 0.000 3.974 1232 I HA 0.675 4.845 4.170 0.000 0.000 0.334 1232 I C 0.301 176.479 176.117 0.103 0.000 1.437 1232 I CA -0.152 61.224 61.300 0.126 0.000 1.113 1232 I CB 0.427 38.518 38.000 0.152 0.000 1.063 1232 I HN 0.541 nan 8.210 nan 0.000 0.400 1233 A N 1.277 124.164 122.820 0.113 0.000 2.569 1233 A HA 0.678 4.999 4.320 0.000 0.000 0.292 1233 A C -1.404 176.223 177.584 0.071 0.000 1.032 1233 A CA -0.511 51.575 52.037 0.081 0.000 0.669 1233 A CB 1.147 20.185 19.000 0.064 0.000 1.290 1233 A HN 0.354 nan 8.150 nan 0.000 0.422 1234 E N 0.676 120.879 120.200 0.005 0.000 2.415 1234 E HA 0.505 4.855 4.350 0.000 0.000 0.302 1234 E C -0.716 175.844 176.600 -0.068 0.000 0.907 1234 E CA -0.175 56.150 56.400 -0.125 0.000 0.798 1234 E CB 1.568 31.194 29.700 -0.123 0.000 1.315 1234 E HN 1.533 nan 8.360 nan 0.000 0.396 1235 G N 3.995 112.754 108.800 -0.067 0.000 2.626 1235 G HA2 0.462 4.422 3.960 0.000 0.000 0.304 1235 G HA3 0.462 4.422 3.960 0.000 0.000 0.304 1235 G C -0.816 174.116 174.900 0.053 0.000 1.385 1235 G CA -0.690 44.408 45.100 -0.002 0.000 0.957 1235 G HN 0.349 nan 8.290 nan 0.000 0.504 1236 R N 1.728 122.242 120.500 0.023 0.000 2.229 1236 R HA 0.674 5.014 4.340 0.000 0.000 0.332 1236 R C 0.470 176.760 176.300 -0.018 0.000 0.989 1236 R CA 0.278 56.366 56.100 -0.019 0.000 0.842 1236 R CB 1.487 31.691 30.300 -0.159 0.000 1.119 1236 R HN 1.141 nan 8.270 nan 0.000 0.456 1237 G N 1.584 110.386 108.800 0.004 0.000 2.541 1237 G HA2 -0.211 3.750 3.960 0.000 0.000 0.686 1237 G HA3 -0.211 3.750 3.960 0.000 0.000 0.686 1237 G C 0.295 175.198 174.900 0.005 0.000 1.286 1237 G CA -0.325 44.776 45.100 0.001 0.000 0.894 1237 G HN 0.614 nan 8.290 nan 0.000 0.575 1238 E N -0.248 119.951 120.200 -0.001 0.000 2.006 1238 E HA -0.120 4.230 4.350 0.000 0.000 0.192 1238 E C 2.237 178.833 176.600 -0.006 0.000 0.993 1238 E CA 1.765 58.162 56.400 -0.004 0.000 0.808 1238 E CB -0.062 29.632 29.700 -0.011 0.000 0.764 1238 E HN 0.532 nan 8.360 nan 0.000 0.449 1239 E N 0.851 121.047 120.200 -0.008 0.000 2.048 1239 E HA -0.225 4.125 4.350 0.000 0.000 0.202 1239 E C 1.989 178.586 176.600 -0.006 0.000 1.021 1239 E CA 1.872 58.267 56.400 -0.008 0.000 0.825 1239 E CB -0.096 29.599 29.700 -0.009 0.000 0.756 1239 E HN 0.306 nan 8.360 nan 0.000 0.454 1240 E N -0.097 120.100 120.200 -0.006 0.000 2.058 1240 E HA -0.216 4.134 4.350 0.000 0.000 0.194 1240 E C 2.262 178.862 176.600 -0.001 0.000 0.997 1240 E CA 1.183 57.580 56.400 -0.004 0.000 0.801 1240 E CB -0.250 29.447 29.700 -0.005 0.000 0.746 1240 E HN 0.312 nan 8.360 nan 0.000 0.450 1241 I N 1.155 121.726 120.570 0.002 0.000 2.163 1241 I HA -0.303 3.867 4.170 0.000 0.000 0.243 1241 I C 2.331 178.447 176.117 -0.001 0.000 1.085 1241 I CA 1.306 62.609 61.300 0.004 0.000 1.347 1241 I CB -0.223 37.784 38.000 0.011 0.000 1.044 1241 I HN 0.040 nan 8.210 nan 0.000 0.408 1242 K N 0.410 120.807 120.400 -0.005 0.000 2.209 1242 K HA -0.126 4.194 4.320 0.000 0.000 0.204 1242 K C 1.541 178.135 176.600 -0.010 0.000 1.048 1242 K CA 0.974 57.255 56.287 -0.010 0.000 0.940 1242 K CB -0.159 32.334 32.500 -0.011 0.000 0.729 1242 K HN 0.367 nan 8.250 nan 0.000 0.451 1243 N N 0.131 118.827 118.700 -0.006 0.000 2.422 1243 N HA -0.035 4.705 4.740 0.000 0.000 0.181 1243 N C 1.445 176.954 175.510 -0.002 0.000 1.080 1243 N CA 0.524 53.571 53.050 -0.005 0.000 0.893 1243 N CB 0.593 39.078 38.487 -0.004 0.000 0.973 1243 N HN -0.044 nan 8.380 nan 0.000 0.456 1244 V N 0.769 120.683 119.914 0.000 0.000 2.825 1244 V HA 0.092 4.213 4.120 0.000 0.000 0.246 1244 V C 2.125 178.223 176.094 0.006 0.000 1.068 1244 V CA 0.537 62.841 62.300 0.006 0.000 1.088 1244 V CB 0.084 31.911 31.823 0.007 0.000 0.733 1244 V HN 0.173 nan 8.190 nan 0.000 0.468 1245 L N -0.186 121.036 121.223 -0.002 0.000 2.395 1245 L HA 0.017 4.358 4.340 0.000 0.000 0.218 1245 L C 1.671 178.526 176.870 -0.026 0.000 1.130 1245 L CA 0.914 55.747 54.840 -0.013 0.000 0.826 1245 L CB -0.017 42.030 42.059 -0.020 0.000 0.941 1245 L HN 0.297 nan 8.230 nan 0.000 0.451 1246 S N -1.740 113.948 115.700 -0.020 0.000 2.602 1246 S HA 0.075 4.545 4.470 0.000 0.000 0.240 1246 S C 0.268 174.859 174.600 -0.015 0.000 0.992 1246 S CA -0.444 57.742 58.200 -0.024 0.000 0.971 1246 S CB -0.041 63.147 63.200 -0.021 0.000 0.855 1246 S HN 0.258 nan 8.310 nan 0.000 0.481 1247 D N 2.248 122.643 120.400 -0.007 0.000 2.372 1247 D HA 0.116 4.756 4.640 0.000 0.000 0.243 1247 D C -1.806 174.494 176.300 -0.001 0.000 1.121 1247 D CA -1.557 52.443 54.000 0.001 0.000 0.898 1247 D CB 1.475 42.281 40.800 0.011 0.000 1.202 1247 D HN -0.028 nan 8.370 nan 0.000 0.428 1248 P HA -0.105 nan 4.420 nan 0.000 0.214 1248 P C 0.707 178.010 177.300 0.004 0.000 1.162 1248 P CA 1.716 64.817 63.100 0.002 0.000 0.874 1248 P CB 0.156 31.858 31.700 0.004 0.000 0.784 1249 K N -0.781 119.626 120.400 0.011 0.000 2.555 1249 K HA 0.037 4.357 4.320 0.000 0.000 0.193 1249 K C 1.181 177.783 176.600 0.004 0.000 1.032 1249 K CA 0.939 57.233 56.287 0.012 0.000 1.004 1249 K CB -1.131 31.385 32.500 0.027 0.000 0.804 1249 K HN 0.032 nan 8.250 nan 0.000 0.496 1250 V N 0.228 120.150 119.914 0.014 0.000 2.788 1250 V HA -0.096 4.024 4.120 0.000 0.000 0.241 1250 V C 2.119 178.251 176.094 0.063 0.000 1.083 1250 V CA 0.831 63.153 62.300 0.036 0.000 1.103 1250 V CB 0.311 32.164 31.823 0.049 0.000 0.800 1250 V HN 0.295 nan 8.190 nan 0.000 0.476 1251 V N -0.970 118.957 119.914 0.021 0.000 2.358 1251 V HA -0.179 3.942 4.120 0.000 0.000 0.246 1251 V C 2.119 178.231 176.094 0.030 0.000 1.047 1251 V CA 2.164 64.463 62.300 -0.002 0.000 1.035 1251 V CB -0.909 30.891 31.823 -0.039 0.000 0.658 1251 V HN 0.595 nan 8.190 nan 0.000 0.452 1252 E N 0.741 120.944 120.200 0.006 0.000 2.463 1252 E HA -0.150 4.200 4.350 0.000 0.000 0.201 1252 E C 1.889 178.466 176.600 -0.038 0.000 1.045 1252 E CA 1.390 57.786 56.400 -0.006 0.000 0.872 1252 E CB -0.161 29.533 29.700 -0.010 0.000 0.797 1252 E HN 0.946 nan 8.360 nan 0.000 0.538 1253 I N -3.387 117.133 120.570 -0.083 0.000 3.035 1253 I HA -0.068 4.102 4.170 0.000 0.000 0.271 1253 I C 1.419 177.413 176.117 -0.204 0.000 1.190 1253 I CA 0.321 61.427 61.300 -0.324 0.000 1.472 1253 I CB -0.321 37.183 38.000 -0.826 0.000 1.116 1253 I HN -0.045 nan 8.210 nan 0.000 0.443 1254 Y N 2.031 122.244 120.300 -0.145 0.000 2.439 1254 Y HA 0.212 4.762 4.550 0.000 0.000 0.292 1254 Y C 1.335 177.224 175.900 -0.019 0.000 1.130 1254 Y CA -0.056 58.016 58.100 -0.047 0.000 1.254 1254 Y CB -0.108 38.335 38.460 -0.028 0.000 1.000 1254 Y HN 0.029 nan 8.280 nan 0.000 0.554 1255 I N 1.669 122.313 120.570 0.125 0.000 3.508 1255 I HA -0.220 3.950 4.170 0.000 0.000 0.330 1255 I C 0.852 177.010 176.117 0.069 0.000 1.258 1255 I CA 1.367 62.710 61.300 0.072 0.000 1.416 1255 I CB -0.958 37.066 38.000 0.040 0.000 1.396 1255 I HN 0.431 nan 8.210 nan 0.000 0.485 1256 G N 0.000 108.843 108.800 0.071 0.000 5.446 1256 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1256 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1256 G CA 0.000 45.138 45.100 0.064 0.000 0.502 1256 G HN 0.000 nan 8.290 nan 0.000 0.925